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#$Date: 2025-11-29 19:23:17 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303619 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/58/1575896.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575896
loop_
_publ_author_name
'Qiu, Shuhai'
'Zhang, Li'
'Qu, Da-Hui'
'Wang, Zhaohui'
_publ_section_title
;
 Supercycloalkanes: dihydropyrazine-embedded macrocycles with flexible
 conformations resembling cycloalkanes
;
_journal_issue                   43
_journal_name_full               'Chemical Science'
_journal_page_first              20464
_journal_page_last               20472
_journal_paper_doi               10.1039/D5SC06636K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C220.092 H180.075 N8'
_chemical_formula_weight         2937.081
_chemical_name_systematic        DPP-Q-2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2024-01-09
_audit_creation_method           'Olex2 1.5'
_audit_update_record
;
2025-01-18 deposited with the CCDC.	2025-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 93.829(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   19.0391(8)
_cell_length_b                   36.5284(14)
_cell_length_c                   38.0565(16)
_cell_volume                     26408.0(19)
_refine_ls_R_factor_all          0.169
_cod_data_source_file            d5sc06636k2.cif
_cod_data_source_block           cu_20231220_zm_
_cod_depositor_comments
'Adding full bibliography for 1575895--1575899.cif.'
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_formula_sum        'N8 C220.092 H180.075'
_cod_database_code               1575896
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9821(2) 0.3989(1) 0.2005(1) 1.000 4 e ? d Uani 0.0851(10) ? ?
C1 C 1.0535(3) 0.4032(1) 0.2168(2) 1.000 4 e ? d Uani 0.0884(13) ? ?
N2 N 1.0026(2) 0.3970(1) 0.2721(1) 1.000 4 e ? d Uani 0.0884(11) ? ?
C2 C 1.1086(2) 0.4083(1) 0.1931(2) 1.000 4 e ? d Uani 0.0901(14) ? ?
N3 N 0.9572(2) 0.1580(1) 0.3952(1) 1.000 4 e ? d Uani 0.079(1) ? ?
C3 C 1.0976(3) 0.4144(1) 0.1575(2) 1.000 4 e ? d Uani 0.0966(14) ? ?
H3 H 1.0509 0.4160 0.1471 1.000 4 e ? calc Uiso 0.11600 ? ?
C4 C 1.1560(3) 0.4185(2) 0.1360(2) 1.000 4 e ? d Uani 0.1070(16) ? ?
N4 N 0.8209(2) 0.1393(1) 0.3980(1) 1.000 4 e ? d Uani 0.0797(10) ? ?
N5 N 0.4582(2) 0.3102(1) 0.2887(1) 1.000 4 e ? d Uani 0.0932(11) ? ?
C5 C 1.1383(4) 0.4268(2) 0.0965(2) 1.000 4 e ? d Uani 0.1237(19) ? ?
C6 C 1.1066(4) 0.4635(2) 0.0933(2) 1.000 4 e ? d Uani 0.150(3) ? ?
H6A H 1.0612 0.4635 0.1040 1.000 4 e ? calc Uiso 0.22600 ? ?
H6B H 1.0995 0.4701 0.0684 1.000 4 e ? calc Uiso 0.22600 ? ?
H6C H 1.1381 0.4814 0.1054 1.000 4 e ? calc Uiso 0.22600 ? ?
N6 N 0.4416(2) 0.3073(1) 0.2182(1) 1.000 4 e ? d Uani 0.0900(11) ? ?
N7 N 0.7582(2) 0.1186(1) 0.1216(1) 1.000 4 e ? d Uani 0.0940(11) ? ?
C7 C 1.0865(4) 0.3991(2) 0.0799(2) 1.000 4 e ? d Uani 0.143(2) ? ?
H7A H 1.1091 0.3750 0.0793 1.000 4 e ? calc Uiso 0.21500 ? ?
H7B H 1.0720 0.4068 0.0558 1.000 4 e ? calc Uiso 0.21500 ? ?
H7C H 1.0451 0.3977 0.0938 1.000 4 e ? calc Uiso 0.21500 ? ?
N8 N 0.8857(2) 0.1457(1) 0.1129(1) 1.000 4 e ? d Uani 0.0953(12) ? ?
C8 C 1.2074(4) 0.4283(3) 0.0771(2) 1.000 4 e ? d Uani 0.183(3) ? ?
H8A H 1.2421 0.4434 0.0905 1.000 4 e ? calc Uiso 0.27400 ? ?
H8B H 1.1977 0.4388 0.0536 1.000 4 e ? calc Uiso 0.27400 ? ?
H8C H 1.2261 0.4034 0.0748 1.000 4 e ? calc Uiso 0.27400 ? ?
C9 C 1.2213(3) 0.4135(2) 0.1521(2) 1.000 4 e ? d Uani 0.1120(17) ? ?
H9 H 1.2600 0.4148 0.1376 1.000 4 e ? calc Uiso 0.13400 ? ?
C10 C 1.2363(3) 0.4069(1) 0.1866(2) 1.000 4 e ? d Uani 0.0972(15) ? ?
C11 C 1.3063(3) 0.4024(2) 0.2034(2) 1.000 4 e ? d Uani 0.1185(19) ? ?
H11 H 1.3457 0.4030 0.1894 1.000 4 e ? calc Uiso 0.14200 ? ?
C12 C 1.3166(3) 0.3975(2) 0.2381(2) 1.000 4 e ? d Uani 0.1201(19) ? ?
H12 H 1.3635 0.3954 0.2481 1.000 4 e ? calc Uiso 0.14400 ? ?
C13 C 1.2599(3) 0.3953(2) 0.2605(2) 1.000 4 e ? d Uani 0.1160(18) ? ?
C14 C 1.1899(3) 0.4005(1) 0.2454(2) 1.000 4 e ? d Uani 0.0943(14) ? ?
C15 C 1.1782(3) 0.4050(1) 0.2089(2) 1.000 4 e ? d Uani 0.0994(15) ? ?
C16 C 1.1323(3) 0.4007(1) 0.2678(2) 1.000 4 e ? d Uani 0.1008(15) ? ?
C17 C 1.0632(2) 0.4006(1) 0.2509(2) 1.000 4 e ? d Uani 0.0831(12) ? ?
C18 C 1.1463(3) 0.3984(2) 0.3035(2) 1.000 4 e ? d Uani 0.1146(18) ? ?
H18 H 1.1089 0.4012 0.3186 1.000 4 e ? calc Uiso 0.13800 ? ?
C19 C 1.2159(4) 0.3920(2) 0.3184(2) 1.000 4 e ? d Uani 0.139(2) ? ?
C20 C 1.2686(4) 0.3898(2) 0.2965(2) 1.000 4 e ? d Uani 0.139(2) ? ?
H20 H 1.3145 0.3843 0.3064 1.000 4 e ? calc Uiso 0.16600 ? ?
C25 C 0.9323(2) 0.4182(1) 0.2221(2) 1.000 4 e ? d Uani 0.0847(13) ? ?
C26 C 0.8783(2) 0.4403(1) 0.2036(2) 1.000 4 e ? d Uani 0.0885(13) ? ?
C27 C 0.8696(3) 0.4432(1) 0.1672(2) 1.000 4 e ? d Uani 0.0968(14) ? ?
H27 H 0.9024 0.4313 0.1534 1.000 4 e ? calc Uiso 0.11600 ? ?
C28 C 0.8141(3) 0.4631(1) 0.1498(2) 1.000 4 e ? d Uani 0.1109(17) ? ?
C33 C 0.7676(3) 0.4806(2) 0.1728(2) 1.000 4 e ? d Uani 0.1119(18) ? ?
H33 H 0.7280 0.4933 0.1623 1.000 4 e ? calc Uiso 0.13400 ? ?
C34 C 0.7763(3) 0.4802(1) 0.2090(2) 1.000 4 e ? d Uani 0.0939(14) ? ?
C35 C 0.7333(3) 0.4994(2) 0.2308(2) 1.000 4 e ? d Uani 0.1180(19) ? ?
H35 H 0.6939 0.5123 0.2203 1.000 4 e ? calc Uiso 0.14200 ? ?
C36 C 0.7449(3) 0.5005(2) 0.2654(2) 1.000 4 e ? d Uani 0.1147(18) ? ?
H36 H 0.7148 0.5144 0.2793 1.000 4 e ? calc Uiso 0.13800 ? ?
C37 C 0.8019(3) 0.4811(2) 0.2817(2) 1.000 4 e ? d Uani 0.1024(15) ? ?
C38 C 0.8449(2) 0.4600(1) 0.2615(2) 1.000 4 e ? d Uani 0.0867(13) ? ?
C39 C 0.8337(2) 0.4603(1) 0.2256(2) 1.000 4 e ? d Uani 0.0880(13) ? ?
C40 C 0.9029(3) 0.4395(1) 0.2788(2) 1.000 4 e ? d Uani 0.0924(14) ? ?
C41 C 0.9435(2) 0.4173(1) 0.2568(2) 1.000 4 e ? d Uani 0.0822(12) ? ?
C42 C 0.9163(3) 0.4425(1) 0.3143(2) 1.000 4 e ? d Uani 0.0995(15) ? ?
H42 H 0.9554 0.4298 0.3252 1.000 4 e ? calc Uiso 0.11900 ? ?
C43 C 0.8732(4) 0.4644(2) 0.3359(2) 1.000 4 e ? d Uani 0.1178(18) ? ?
C44 C 0.8175(3) 0.4822(2) 0.3180(2) 1.000 4 e ? d Uani 0.123(2) ? ?
H44 H 0.7874 0.4963 0.3316 1.000 4 e ? calc Uiso 0.14700 ? ?
C49 C 0.9932(3) 0.3627(1) 0.2885(1) 1.000 4 e ? d Uani 0.0911(14) ? ?
C50 C 0.9376(3) 0.3565(1) 0.3096(2) 1.000 4 e ? d Uani 0.1025(16) ? ?
H50 H 0.9033 0.3751 0.3118 1.000 4 e ? calc Uiso 0.12300 ? ?
C51 C 0.9311(3) 0.3239(1) 0.3275(2) 1.000 4 e ? d Uani 0.1014(15) ? ?
H51 H 0.8942 0.3210 0.3429 1.000 4 e ? calc Uiso 0.12200 ? ?
C52 C 0.9785(3) 0.2952(1) 0.3230(1) 1.000 4 e ? d Uani 0.0914(14) ? ?
C53 C 1.0280(3) 0.2997(1) 0.3003(2) 1.000 4 e ? d Uani 0.1115(17) ? ?
H53 H 1.0585 0.2799 0.2960 1.000 4 e ? calc Uiso 0.13400 ? ?
C54 C 1.0366(3) 0.3336(1) 0.2824(2) 1.000 4 e ? d Uani 0.1114(17) ? ?
H54 H 1.0723 0.3361 0.2663 1.000 4 e ? calc Uiso 0.13400 ? ?
C55 C 0.9717(2) 0.2594(1) 0.3422(2) 1.000 4 e ? d Uani 0.0900(13) ? ?
C56 C 0.9772(2) 0.2259(1) 0.3248(1) 1.000 4 e ? d Uani 0.0895(13) ? ?
H56 H 0.9849 0.2258 0.3003 1.000 4 e ? calc Uiso 0.10700 ? ?
C57 C 0.9719(2) 0.1939(1) 0.3417(1) 1.000 4 e ? d Uani 0.0818(12) ? ?
H57 H 0.9753 0.1717 0.3289 1.000 4 e ? calc Uiso 0.09800 ? ?
C58 C 0.9618(2) 0.1927(1) 0.3763(1) 1.000 4 e ? d Uani 0.0802(12) ? ?
C59 C 0.9554(3) 0.2254(1) 0.3944(1) 1.000 4 e ? d Uani 0.0929(14) ? ?
H59 H 0.9470 0.2251 0.4187 1.000 4 e ? calc Uiso 0.11100 ? ?
C60 C 0.9611(3) 0.2578(1) 0.3774(1) 1.000 4 e ? d Uani 0.0948(14) ? ?
H60 H 0.9575 0.2800 0.3903 1.000 4 e ? calc Uiso 0.11400 ? ?
C61 C 0.9321(2) 0.1259(1) 0.3756(1) 1.000 4 e ? d Uani 0.0731(11) ? ?
C62 C 0.9817(2) 0.1035(1) 0.3580(1) 1.000 4 e ? d Uani 0.0782(11) ? ?
C63 C 1.0520(3) 0.1137(1) 0.3554(1) 1.000 4 e ? d Uani 0.0850(12) ? ?
H63 H 1.0688 0.1353 0.3671 1.000 4 e ? calc Uiso 0.10200 ? ?
C64 C 1.0981(3) 0.0933(1) 0.3363(1) 1.000 4 e ? d Uani 0.0952(14) ? ?
C69 C 1.0710(3) 0.0602(1) 0.3209(1) 1.000 4 e ? d Uani 0.0988(15) ? ?
H69 H 1.1011 0.0456 0.3077 1.000 4 e ? calc Uiso 0.11900 ? ?
C70 C 1.0050(3) 0.0490(1) 0.3242(1) 1.000 4 e ? d Uani 0.0942(14) ? ?
C71 C 0.9561(3) 0.0716(1) 0.3417(1) 1.000 4 e ? d Uani 0.0849(12) ? ?
C72 C 0.8853(2) 0.0606(1) 0.3443(1) 1.000 4 e ? d Uani 0.0848(12) ? ?
C73 C 0.8605(3) 0.0269(1) 0.3288(1) 1.000 4 e ? d Uani 0.0950(14) ? ?
C74 C 0.9087(3) 0.0060(1) 0.3103(2) 1.000 4 e ? d Uani 0.1075(16) ? ?
H74 H 0.8925 -0.0157 0.2987 1.000 4 e ? calc Uiso 0.12900 ? ?
C75 C 0.9749(3) 0.0155(1) 0.3086(2) 1.000 4 e ? d Uani 0.1034(16) ? ?
H75 H 1.0048 -0.0003 0.2965 1.000 4 e ? calc Uiso 0.12400 ? ?
C76 C 0.7905(3) 0.0172(2) 0.3316(2) 1.000 4 e ? d Uani 0.1117(17) ? ?
H76 H 0.7739 -0.0048 0.3206 1.000 4 e ? calc Uiso 0.13400 ? ?
C77 C 0.7432(3) 0.0380(2) 0.3499(2) 1.000 4 e ? d Uani 0.1019(15) ? ?
C78 C 0.7691(3) 0.0707(1) 0.3656(1) 1.000 4 e ? d Uani 0.0944(14) ? ?
H78 H 0.7382 0.0854 0.3783 1.000 4 e ? calc Uiso 0.11300 ? ?
C79 C 0.8371(3) 0.0821(1) 0.3632(1) 1.000 4 e ? d Uani 0.0840(12) ? ?
C80 C 0.8641(2) 0.1164(1) 0.3771(1) 1.000 4 e ? d Uani 0.0800(12) ? ?
C85 C 0.9268(2) 0.1588(1) 0.4290(1) 1.000 4 e ? d Uani 0.0756(11) ? ?
C86 C 0.9719(3) 0.1656(1) 0.4605(1) 1.000 4 e ? d Uani 0.0839(12) ? ?
C87 C 1.0453(3) 0.1721(1) 0.4599(1) 1.000 4 e ? d Uani 0.0892(13) ? ?
H87 H 1.0657 0.1725 0.4378 1.000 4 e ? calc Uiso 0.10700 ? ?
C88 C 1.0876(3) 0.1778(1) 0.4895(2) 1.000 4 e ? d Uani 0.0972(14) ? ?
C93 C 1.0532(3) 0.1786(2) 0.5218(2) 1.000 4 e ? d Uani 0.1049(16) ? ?
H93 H 1.0804 0.1838 0.5430 1.000 4 e ? calc Uiso 0.12600 ? ?
C94 C 0.9823(3) 0.1721(1) 0.5233(1) 1.000 4 e ? d Uani 0.0918(13) ? ?
C95 C 0.9489(3) 0.1709(2) 0.5563(1) 1.000 4 e ? d Uani 0.1020(15) ? ?
H95 H 0.9760 0.1760 0.5776 1.000 4 e ? calc Uiso 0.12200 ? ?
C96 C 0.8801(3) 0.1627(2) 0.5575(1) 1.000 4 e ? d Uani 0.1048(16) ? ?
H96 H 0.8602 0.1620 0.5797 1.000 4 e ? calc Uiso 0.12600 ? ?
C97 C 0.8367(3) 0.1550(1) 0.5271(2) 1.000 4 e ? d Uani 0.0956(14) ? ?
C98 C 0.8669(3) 0.1564(1) 0.4936(1) 1.000 4 e ? d Uani 0.0836(12) ? ?
C99 C 0.9408(3) 0.1652(1) 0.4927(1) 1.000 4 e ? d Uani 0.0822(12) ? ?
C100 C 0.8264(3) 0.1483(1) 0.4638(1) 1.000 4 e ? d Uani 0.0861(13) ? ?
C101 C 0.8584(2) 0.1498(1) 0.4294(1) 1.000 4 e ? d Uani 0.0778(11) ? ?
C102 C 0.7543(3) 0.1380(1) 0.4652(2) 1.000 4 e ? d Uani 0.0971(14) ? ?
H102 H 0.7266 0.1322 0.4443 1.000 4 e ? calc Uiso 0.11600 ? ?
C103 C 0.7255(3) 0.1365(2) 0.4972(2) 1.000 4 e ? d Uani 0.1070(16) ? ?
C104 C 0.7670(3) 0.1453(2) 0.5272(2) 1.000 4 e ? d Uani 0.1085(17) ? ?
H104 H 0.7461 0.1446 0.5492 1.000 4 e ? calc Uiso 0.13000 ? ?
C109 C 0.7736(2) 0.1642(1) 0.3809(1) 1.000 4 e ? d Uani 0.0855(12) ? ?
C110 C 0.7396(3) 0.1569(1) 0.3474(1) 1.000 4 e ? d Uani 0.0996(15) ? ?
H110 H 0.7510 0.1353 0.3351 1.000 4 e ? calc Uiso 0.12000 ? ?
C111 C 0.6912(3) 0.1804(1) 0.3327(2) 1.000 4 e ? d Uani 0.1104(17) ? ?
H111 H 0.6687 0.1746 0.3104 1.000 4 e ? calc Uiso 0.13200 ? ?
C112 C 0.6734(3) 0.2122(2) 0.3487(2) 1.000 4 e ? d Uani 0.1114(17) ? ?
C113 C 0.7077(3) 0.2209(1) 0.3801(2) 1.000 4 e ? d Uani 0.1091(17) ? ?
H113 H 0.6986 0.2437 0.3908 1.000 4 e ? calc Uiso 0.13100 ? ?
C114 C 0.7567(3) 0.1966(1) 0.3970(1) 1.000 4 e ? d Uani 0.0994(15) ? ?
H114 H 0.7782 0.2026 0.4195 1.000 4 e ? calc Uiso 0.11900 ? ?
C115 C 0.6174(3) 0.2381(2) 0.3319(2) 1.000 4 e ? d Uani 0.1078(16) ? ?
C116 C 0.5563(3) 0.2249(2) 0.3176(2) 1.000 4 e ? d Uani 0.124(2) ? ?
H116 H 0.5495 0.1991 0.3164 1.000 4 e ? calc Uiso 0.14800 ? ?
C117 C 0.5015(3) 0.2485(2) 0.3043(2) 1.000 4 e ? d Uani 0.1168(18) ? ?
H117 H 0.4571 0.2389 0.2960 1.000 4 e ? calc Uiso 0.14000 ? ?
C118 C 0.5143(3) 0.2858(2) 0.3036(2) 1.000 4 e ? d Uani 0.1016(15) ? ?
C119 C 0.3967(3) 0.2942(1) 0.2730(2) 1.000 4 e ? d Uani 0.0902(13) ? ?
C120 C 0.3433(3) 0.2795(2) 0.2957(2) 1.000 4 e ? d Uani 0.1010(15) ? ?
C121 C 0.3552(4) 0.2775(2) 0.3322(2) 1.000 4 e ? d Uani 0.1203(18) ? ?
H121 H 0.3972 0.2876 0.3431 1.000 4 e ? calc Uiso 0.14400 ? ?
C122 C 0.3064(5) 0.2608(2) 0.3533(2) 1.000 4 e ? d Uani 0.142(2) ? ?
C127 C 0.2451(4) 0.2475(2) 0.3369(2) 1.000 4 e ? d Uani 0.1204(19) ? ?
H127 H 0.2114 0.2367 0.3510 1.000 4 e ? calc Uiso 0.14400 ? ?
C128 C 0.2302(3) 0.2491(2) 0.3014(2) 1.000 4 e ? d Uani 0.1118(17) ? ?
C129 C 0.1696(3) 0.2349(2) 0.2835(2) 1.000 4 e ? d Uani 0.123(2) ? ?
H129 H 0.1365 0.2229 0.2971 1.000 4 e ? calc Uiso 0.14800 ? ?
C130 C 0.1546(3) 0.2368(2) 0.2484(2) 1.000 4 e ? d Uani 0.126(2) ? ?
H130 H 0.1113 0.2274 0.2383 1.000 4 e ? calc Uiso 0.15100 ? ?
C131 C 0.2050(3) 0.2534(2) 0.2260(2) 1.000 4 e ? d Uani 0.1084(16) ? ?
C132 C 0.2678(3) 0.2671(1) 0.2422(2) 1.000 4 e ? d Uani 0.0961(14) ? ?
C133 C 0.2820(3) 0.2657(2) 0.2798(2) 1.000 4 e ? d Uani 0.1016(15) ? ?
C134 C 0.3182(3) 0.2823(1) 0.2209(2) 1.000 4 e ? d Uani 0.0975(14) ? ?
C135 C 0.3851(3) 0.2934(1) 0.2385(2) 1.000 4 e ? d Uani 0.0938(14) ? ?
C136 C 0.3013(3) 0.2866(2) 0.1845(2) 1.000 4 e ? d Uani 0.1050(16) ? ?
H136 H 0.3335 0.2991 0.1708 1.000 4 e ? calc Uiso 0.12600 ? ?
C137 C 0.2409(3) 0.2736(2) 0.1684(2) 1.000 4 e ? d Uani 0.1141(17) ? ?
C138 C 0.1925(3) 0.2566(2) 0.1892(2) 1.000 4 e ? d Uani 0.126(2) ? ?
H138 H 0.1502 0.2469 0.1783 1.000 4 e ? calc Uiso 0.15100 ? ?
C139 C 0.2231(4) 0.2781(2) 0.1298(2) 1.000 4 e ? d Uani 0.131(2) ? ?
C143 C 0.4795(2) 0.3416(1) 0.2691(2) 1.000 4 e ? d Uani 0.0913(14) ? ?
C144 C 0.4996(2) 0.3757(2) 0.2865(2) 1.000 4 e ? d Uani 0.0940(14) ? ?
C145 C 0.5034(3) 0.3789(2) 0.3231(2) 1.000 4 e ? d Uani 0.1072(16) ? ?
H145 H 0.4903 0.3590 0.3373 1.000 4 e ? calc Uiso 0.12900 ? ?
C146 C 0.5267(3) 0.4119(2) 0.3388(2) 1.000 4 e ? d Uani 0.1094(17) ? ?
C151 C 0.5429(3) 0.4403(2) 0.3176(2) 1.000 4 e ? d Uani 0.123(2) ? ?
H151 H 0.5583 0.4624 0.3287 1.000 4 e ? calc Uiso 0.14800 ? ?
C152 C 0.5387(3) 0.4395(2) 0.2816(2) 1.000 4 e ? d Uani 0.1122(17) ? ?
C153 C 0.5164(2) 0.4053(2) 0.2651(2) 1.000 4 e ? d Uani 0.0973(15) ? ?
C154 C 0.5103(2) 0.4027(2) 0.2274(2) 1.000 4 e ? d Uani 0.0980(15) ? ?
C155 C 0.5253(3) 0.4335(2) 0.2071(2) 1.000 4 e ? d Uani 0.1067(16) ? ?
C156 C 0.5482(3) 0.4662(2) 0.2250(2) 1.000 4 e ? d Uani 0.131(2) ? ?
H156 H 0.5601 0.4867 0.2112 1.000 4 e ? calc Uiso 0.15700 ? ?
C157 C 0.5538(3) 0.4695(2) 0.2596(2) 1.000 4 e ? d Uani 0.123(2) ? ?
H157 H 0.5682 0.4922 0.2700 1.000 4 e ? calc Uiso 0.14800 ? ?
C158 C 0.5166(3) 0.4308(2) 0.1717(2) 1.000 4 e ? d Uani 0.1197(19) ? ?
H158 H 0.5280 0.4515 0.1581 1.000 4 e ? calc Uiso 0.14400 ? ?
C159 C 0.4916(3) 0.3992(2) 0.1538(2) 1.000 4 e ? d Uani 0.1191(19) ? ?
C160 C 0.4767(3) 0.3687(2) 0.1753(2) 1.000 4 e ? d Uani 0.1065(16) ? ?
H160 H 0.4598 0.3467 0.1644 1.000 4 e ? calc Uiso 0.12800 ? ?
C161 C 0.4862(2) 0.3701(2) 0.2120(2) 1.000 4 e ? d Uani 0.0921(14) ? ?
C162 C 0.4720(2) 0.3392(2) 0.2332(2) 1.000 4 e ? d Uani 0.0880(13) ? ?
C167 C 0.4876(3) 0.2795(2) 0.2049(1) 1.000 4 e ? d Uani 0.0920(13) ? ?
C170 C 0.5781(3) 0.2258(2) 0.1796(2) 1.000 4 e ? d Uani 0.1036(16) ? ?
C173 C 0.6264(3) 0.1981(2) 0.1654(2) 1.000 4 e ? d Uani 0.1059(16) ? ?
C174 C 0.6684(3) 0.1754(2) 0.1855(2) 1.000 4 e ? d Uani 0.1224(19) ? ?
H174 H 0.6682 0.1774 0.2104 1.000 4 e ? calc Uiso 0.14700 ? ?
C175 C 0.7117(3) 0.1495(2) 0.1717(2) 1.000 4 e ? d Uani 0.1140(18) ? ?
H175 H 0.7406 0.1343 0.1869 1.000 4 e ? calc Uiso 0.13700 ? ?
C176 C 0.7127(3) 0.1458(1) 0.1371(2) 1.000 4 e ? d Uani 0.0964(14) ? ?
C177 C 0.6720(3) 0.1678(2) 0.1152(2) 1.000 4 e ? d Uani 0.128(2) ? ?
H177 H 0.6746 0.1664 0.0904 1.000 4 e ? calc Uiso 0.15300 ? ?
C178 C 0.6254(4) 0.1928(2) 0.1303(2) 1.000 4 e ? d Uani 0.137(2) ? ?
H178 H 0.5928 0.2061 0.1153 1.000 4 e ? calc Uiso 0.16500 ? ?
C179 C 0.8148(3) 0.1033(1) 0.1429(1) 1.000 4 e ? d Uani 0.0954(14) ? ?
C180 C 0.8040(3) 0.0715(1) 0.1643(1) 1.000 4 e ? d Uani 0.0918(13) ? ?
C181 C 0.7385(3) 0.0569(2) 0.1691(2) 1.000 4 e ? d Uani 0.1058(16) ? ?
H181 H 0.6976 0.0679 0.1582 1.000 4 e ? calc Uiso 0.12700 ? ?
C182 C 0.7323(4) 0.0260(2) 0.1899(2) 1.000 4 e ? d Uani 0.1228(19) ? ?
C187 C 0.7900(3) 0.0093(2) 0.2056(2) 1.000 4 e ? d Uani 0.1105(17) ? ?
H187 H 0.7841 -0.0116 0.2200 1.000 4 e ? calc Uiso 0.13300 ? ?
C188 C 0.8566(3) 0.0219(1) 0.2010(2) 1.000 4 e ? d Uani 0.1009(15) ? ?
C189 C 0.9177(3) 0.0055(2) 0.2158(2) 1.000 4 e ? d Uani 0.1175(18) ? ?
H189 H 0.9134 -0.0169 0.2283 1.000 4 e ? calc Uiso 0.14100 ? ?
C190 C 0.9834(3) 0.0199(2) 0.2133(2) 1.000 4 e ? d Uani 0.1132(17) ? ?
H190 H 1.0231 0.0088 0.2254 1.000 4 e ? calc Uiso 0.13600 ? ?
C191 C 0.9923(3) 0.0516(1) 0.1926(2) 1.000 4 e ? d Uani 0.0997(15) ? ?
C192 C 0.9328(3) 0.0687(1) 0.1753(1) 1.000 4 e ? d Uani 0.0904(13) ? ?
C193 C 0.8651(3) 0.0542(1) 0.1798(1) 1.000 4 e ? d Uani 0.0913(13) ? ?
C194 C 0.9429(3) 0.0996(1) 0.1544(1) 1.000 4 e ? d Uani 0.0912(13) ? ?
C195 C 0.8795(3) 0.1166(1) 0.1382(1) 1.000 4 e ? d Uani 0.0902(13) ? ?
C196 C 1.0106(3) 0.1118(1) 0.1499(2) 1.000 4 e ? d Uani 0.1016(15) ? ?
H196 H 1.0165 0.1313 0.1339 1.000 4 e ? calc Uiso 0.12200 ? ?
C197 C 1.0706(3) 0.0972(2) 0.1679(2) 1.000 4 e ? d Uani 0.1059(16) ? ?
C198 C 1.0606(3) 0.0665(2) 0.1886(2) 1.000 4 e ? d Uani 0.1098(17) ? ?
H198 H 1.1003 0.0551 0.2005 1.000 4 e ? calc Uiso 0.13200 ? ?
C203 C 0.7761(3) 0.1249(1) 0.0860(2) 1.000 4 e ? d Uani 0.0947(14) ? ?
C204 C 0.7334(3) 0.1129(2) 0.0571(2) 1.000 4 e ? d Uani 0.1004(15) ? ?
C205 C 0.6685(3) 0.0956(2) 0.0597(2) 1.000 4 e ? d Uani 0.1189(18) ? ?
H205 H 0.6526 0.0918 0.0826 1.000 4 e ? calc Uiso 0.14300 ? ?
C206 C 0.6257(4) 0.0835(2) 0.0307(2) 1.000 4 e ? d Uani 0.145(2) ? ?
C207 C 0.8941(3) 0.1828(1) 0.1262(1) 1.000 4 e ? d Uani 0.0935(14) ? ?
C208 C 0.8705(3) 0.2115(2) 0.1065(2) 1.000 4 e ? d Uani 0.1073(16) ? ?
H208 H 0.8459 0.2074 0.0843 1.000 4 e ? calc Uiso 0.12900 ? ?
C209 C 0.8820(3) 0.2472(1) 0.1185(2) 1.000 4 e ? d Uani 0.1061(16) ? ?
H209 H 0.8637 0.2669 0.1044 1.000 4 e ? calc Uiso 0.12700 ? ?
C210 C 0.9179(3) 0.2547(1) 0.1493(2) 1.000 4 e ? d Uani 0.0994(15) ? ?
C211 C 0.9417(3) 0.2255(2) 0.1702(2) 1.000 4 e ? d Uani 0.1127(17) ? ?
H211 H 0.9657 0.2297 0.1925 1.000 4 e ? calc Uiso 0.13500 ? ?
C212 C 0.9299(3) 0.1901(1) 0.1579(2) 1.000 4 e ? d Uani 0.1069(16) ? ?
H212 H 0.9473 0.1702 0.1720 1.000 4 e ? calc Uiso 0.12800 ? ?
C213 C 0.9322(3) 0.2927(1) 0.1616(1) 1.000 4 e ? d Uani 0.0965(14) ? ?
C214 C 0.9994(3) 0.3027(1) 0.1734(2) 1.000 4 e ? d Uani 0.1159(18) ? ?
H214 H 1.0355 0.2849 0.1724 1.000 4 e ? calc Uiso 0.13900 ? ?
C215 C 1.0178(3) 0.3368(1) 0.1865(2) 1.000 4 e ? d Uani 0.1063(16) ? ?
H215 H 1.0649 0.3421 0.1949 1.000 4 e ? calc Uiso 0.12800 ? ?
C216 C 0.9640(3) 0.3636(1) 0.1871(1) 1.000 4 e ? d Uani 0.0876(13) ? ?
C217 C 0.8972(3) 0.3540(1) 0.1744(2) 1.000 4 e ? d Uani 0.1023(15) ? ?
H217 H 0.8606 0.3717 0.1745 1.000 4 e ? calc Uiso 0.12300 ? ?
C218 C 0.8824(3) 0.3199(1) 0.1618(2) 1.000 4 e ? d Uani 0.1142(18) ? ?
H218 H 0.8358 0.3146 0.1528 1.000 4 e ? calc Uiso 0.13700 ? ?
C219 C 0.8419(3) 0.1400(1) 0.0826(2) 1.000 4 e ? d Uani 0.0955(14) ? ?
C220 C 0.9351(3) 0.1605(2) 0.0437(2) 1.000 4 e ? d Uani 0.1143(17) ? ?
H220 H 0.9649 0.1665 0.0639 1.000 4 e ? calc Uiso 0.13700 ? ?
C221 C 0.9584(4) 0.1666(2) 0.0110(2) 1.000 4 e ? d Uani 0.131(2) ? ?
C222 C 0.9157(4) 0.1559(2) -0.0197(2) 1.000 4 e ? d Uani 0.142(2) ? ?
H222 H 0.9314 0.1599 -0.0426 1.000 4 e ? calc Uiso 0.17000 ? ?
C231 C 0.6284(3) 0.2749(2) 0.3322(2) 1.000 4 e ? d Uani 0.1200(19) ? ?
H231 H 0.6712 0.2843 0.3427 1.000 4 e ? calc Uiso 0.14400 ? ?
C232 C 0.5783(3) 0.2989(2) 0.3172(2) 1.000 4 e ? d Uani 0.1123(17) ? ?
H232 H 0.5882 0.3243 0.3164 1.000 4 e ? calc Uiso 0.13500 ? ?
C240 C 0.6480(4) 0.0901(2) -0.0030(2) 1.000 4 e ? d Uani 0.161(3) ? ?
H240 H 0.6189 0.0830 -0.0231 1.000 4 e ? calc Uiso 0.19300 ? ?
C241 C 0.7146(4) 0.1076(2) -0.0077(2) 1.000 4 e ? d Uani 0.146(2) ? ?
C243 C 0.7413(5) 0.1140(2) -0.0419(2) 1.000 4 e ? d Uani 0.169(3) ? ?
H243 H 0.7127 0.1082 -0.0626 1.000 4 e ? calc Uiso 0.20300 ? ?
C244 C 0.8052(5) 0.1277(3) -0.0449(2) 1.000 4 e ? d Uani 0.166(3) ? ?
H244 H 0.8218 0.1300 -0.0678 1.000 4 e ? calc Uiso 0.19900 ? ?
C245 C 0.8501(4) 0.1394(2) -0.0155(2) 1.000 4 e ? d Uani 0.132(2) ? ?
C247 C 0.8243(3) 0.1350(2) 0.0187(2) 1.000 4 e ? d Uani 0.1126(17) ? ?
C248 C 0.7580(3) 0.1186(2) 0.0232(2) 1.000 4 e ? d Uani 0.1160(18) ? ?
C249 C 0.8681(3) 0.1456(1) 0.0483(2) 1.000 4 e ? d Uani 0.1002(15) ? ?
C21 C 1.2242(8) 0.3808(4) 0.3576(3) 0.684(3) 4 e ? d Uani 0.155(5) A 1
C22 C 1.1837(8) 0.3472(4) 0.3657(4) 0.684(3) 4 e ? d Uani 0.167(5) A 1
H22A H 1.1283 0.3463 0.3583 0.684 4 e ? d Uiso 0.25100 A 1
H22B H 1.1873 0.3375 0.3891 0.684 4 e ? d Uiso 0.25100 A 1
H22C H 1.1987 0.3252 0.3494 0.684 4 e ? d Uiso 0.25100 A 1
C23 C 1.1929(9) 0.4135(4) 0.3751(5) 0.684(3) 4 e ? d Uani 0.192(7) A 1
H23A H 1.2179 0.4357 0.3687 0.684(3) 4 e ? calc Uiso 0.28800 A 1
H23B H 1.1974 0.4103 0.4007 0.684(3) 4 e ? calc Uiso 0.28800 A 1
H23C H 1.1430 0.4157 0.3672 0.684(3) 4 e ? calc Uiso 0.28800 A 1
C24 C 1.2944(9) 0.3822(7) 0.3758(6) 0.684(3) 4 e ? d Uani 0.213(9) A 1
H24A H 1.3262 0.3659 0.3640 0.684(3) 4 e ? calc Uiso 0.31900 A 1
H24B H 1.2916 0.3744 0.4003 0.684(3) 4 e ? calc Uiso 0.31900 A 1
H24C H 1.3124 0.4074 0.3753 0.684(3) 4 e ? calc Uiso 0.31900 A 1
C29 C 0.8083(8) 0.4662(4) 0.1097(7) 0.684(3) 4 e ? d Uani 0.130(5) A 1
C30 C 0.8232(8) 0.4308(6) 0.0929(6) 0.684(3) 4 e ? d Uani 0.169(6) A 1
H30A H 0.8709 0.4228 0.1005 0.684(3) 4 e ? calc Uiso 0.25300 A 1
H30B H 0.8193 0.4337 0.0672 0.684(3) 4 e ? calc Uiso 0.25300 A 1
H30C H 0.7891 0.4124 0.0997 0.684(3) 4 e ? calc Uiso 0.25300 A 1
C31 C 0.8658(9) 0.4901(4) 0.1009(5) 0.684(3) 4 e ? d Uani 0.157(5) A 1
H31A H 0.8625 0.5134 0.1134 0.684(3) 4 e ? calc Uiso 0.23500 A 1
H31B H 0.8627 0.4946 0.0754 0.684(3) 4 e ? calc Uiso 0.23500 A 1
H31C H 0.9109 0.4783 0.1078 0.684(3) 4 e ? calc Uiso 0.23500 A 1
C32 C 0.7370(6) 0.4766(4) 0.0964(4) 0.684(3) 4 e ? d Uani 0.174(5) A 1
H32A H 0.7031 0.4589 0.1048 0.684(3) 4 e ? calc Uiso 0.26000 A 1
H32B H 0.7342 0.4766 0.0706 0.684(3) 4 e ? calc Uiso 0.26000 A 1
H32C H 0.7260 0.5011 0.1050 0.684(3) 4 e ? calc Uiso 0.26000 A 1
C45 C 0.8941(8) 0.4657(4) 0.3742(3) 0.684(3) 4 e ? d Uani 0.133(5) A 1
C46 C 0.8922(10) 0.4291(4) 0.3918(4) 0.684(3) 4 e ? d Uani 0.194(6) A 1
H46A H 0.8448 0.4246 0.3995 0.684(3) 4 e ? calc Uiso 0.29100 A 1
H46B H 0.9262 0.4287 0.4123 0.684(3) 4 e ? calc Uiso 0.29100 A 1
H46C H 0.9042 0.4099 0.3752 0.684(3) 4 e ? calc Uiso 0.29100 A 1
C47 C 0.9681(8) 0.4766(5) 0.3833(3) 0.684(3) 4 e ? d Uani 0.196(5) A 1
H47A H 0.9994 0.4633 0.3683 0.684(3) 4 e ? calc Uiso 0.29300 A 1
H47B H 0.9807 0.4707 0.4081 0.684(3) 4 e ? calc Uiso 0.29300 A 1
H47C H 0.9733 0.5030 0.3796 0.684(3) 4 e ? calc Uiso 0.29300 A 1
C48 C 0.855(1) 0.4936(5) 0.3928(4) 0.684(3) 4 e ? d Uani 0.216(7) A 1
H48D H 0.8585 0.5172 0.3808 0.684(3) 4 e ? calc Uiso 0.32400 A 1
H48E H 0.8750 0.4958 0.4171 0.684(3) 4 e ? calc Uiso 0.32400 A 1
H48F H 0.8054 0.4864 0.3928 0.684(3) 4 e ? calc Uiso 0.32400 A 1
C65 C 1.1736(8) 0.1070(3) 0.3325(3) 0.684(3) 4 e ? d Uani 0.109(4) A 1
C66 C 1.1670(6) 0.1455(3) 0.3173(4) 0.684(3) 4 e ? d Uani 0.156(4) A 1
H66A H 1.2130 0.1576 0.3195 0.684(3) 4 e ? calc Uiso 0.23400 A 1
H66B H 1.1332 0.1595 0.3301 0.684(3) 4 e ? calc Uiso 0.23400 A 1
H66C H 1.1505 0.1441 0.2923 0.684(3) 4 e ? calc Uiso 0.23400 A 1
C67 C 1.2118(6) 0.1122(5) 0.3679(3) 0.684(3) 4 e ? d Uani 0.168(4) A 1
H67A H 1.1830 0.1272 0.3828 0.684(3) 4 e ? calc Uiso 0.25200 A 1
H67B H 1.2567 0.1245 0.3650 0.684(3) 4 e ? calc Uiso 0.25200 A 1
H67C H 1.2205 0.0883 0.3790 0.684(3) 4 e ? calc Uiso 0.25200 A 1
C68 C 1.2157(6) 0.0830(3) 0.3101(4) 0.684(3) 4 e ? d Uani 0.149(4) A 1
H68A H 1.2181 0.0583 0.3201 0.684(3) 4 e ? calc Uiso 0.22400 A 1
H68B H 1.2634 0.0930 0.3093 0.684(3) 4 e ? calc Uiso 0.22400 A 1
H68C H 1.1931 0.0821 0.2862 0.684(3) 4 e ? calc Uiso 0.22400 A 1
C81 C 0.6648(5) 0.0281(4) 0.3510(4) 0.684(3) 4 e ? d Uani 0.121(4) A 1
C82 C 0.6234(9) 0.0562(4) 0.3307(4) 0.684(3) 4 e ? d Uani 0.146(5) A 1
H82A H 0.6260 0.0795 0.3435 0.684(3) 4 e ? calc Uiso 0.21800 A 1
H82B H 0.5742 0.0483 0.3275 0.684(3) 4 e ? calc Uiso 0.21800 A 1
H82C H 0.6425 0.0593 0.3076 0.684(3) 4 e ? calc Uiso 0.21800 A 1
C83 C 0.6409(10) 0.0291(7) 0.3875(5) 0.684(3) 4 e ? d Uani 0.170(8) A 1
H83A H 0.6726 0.0141 0.4030 0.684(3) 4 e ? calc Uiso 0.25500 A 1
H83B H 0.5930 0.0193 0.3875 0.684(3) 4 e ? calc Uiso 0.25500 A 1
H83C H 0.6415 0.0544 0.3960 0.684(3) 4 e ? calc Uiso 0.25500 A 1
C84 C 0.6491(10) -0.0102(3) 0.3376(5) 0.684(3) 4 e ? d Uani 0.145(6) A 1
H84A H 0.6569 -0.0114 0.3125 0.684(3) 4 e ? calc Uiso 0.21800 A 1
H84B H 0.6000 -0.0163 0.3412 0.684(3) 4 e ? calc Uiso 0.21800 A 1
H84C H 0.6803 -0.0276 0.3505 0.684(3) 4 e ? calc Uiso 0.21800 A 1
C89 C 1.1676(5) 0.1801(3) 0.4895(3) 0.684(3) 4 e ? d Uani 0.104(4) A 1
C90 C 1.2074(9) 0.1518(3) 0.5143(4) 0.684(3) 4 e ? d Uani 0.132(5) A 1
H90A H 1.1942 0.1555 0.5385 0.684(3) 4 e ? calc Uiso 0.19800 A 1
H90B H 1.2583 0.1553 0.5134 0.684(3) 4 e ? calc Uiso 0.19800 A 1
H90C H 1.1948 0.1269 0.5066 0.684(3) 4 e ? calc Uiso 0.19800 A 1
C91 C 1.1909(4) 0.2197(2) 0.5019(2) 0.684(3) 4 e ? d Uani 0.118(3) A 1
H91A H 1.1641 0.2380 0.4878 0.684(3) 4 e ? calc Uiso 0.17700 A 1
H91B H 1.2413 0.2229 0.4990 0.684(3) 4 e ? calc Uiso 0.17700 A 1
H91C H 1.1819 0.2228 0.5268 0.684(3) 4 e ? calc Uiso 0.17700 A 1
C92 C 1.1944(7) 0.1755(4) 0.4513(3) 0.684(3) 4 e ? d Uani 0.122(4) A 1
H92A H 1.1797 0.1515 0.4418 0.684(3) 4 e ? calc Uiso 0.18200 A 1
H92B H 1.2459 0.1771 0.4525 0.684(3) 4 e ? calc Uiso 0.18200 A 1
H92C H 1.1743 0.1949 0.4360 0.684(3) 4 e ? calc Uiso 0.18200 A 1
C105 C 0.6484(5) 0.1230(4) 0.5007(4) 0.684(3) 4 e ? d Uani 0.129(5) A 1
C106 C 0.6085(5) 0.1540(4) 0.5183(4) 0.684(3) 4 e ? d Uani 0.165(5) A 1
H10A H 0.6215 0.1541 0.5436 0.684(3) 4 e ? calc Uiso 0.24800 A 1
H10B H 0.5577 0.1499 0.5143 0.684(3) 4 e ? calc Uiso 0.24800 A 1
H10C H 0.6209 0.1775 0.5081 0.684(3) 4 e ? calc Uiso 0.24800 A 1
C107 C 0.6134(7) 0.1154(4) 0.4639(3) 0.684(3) 4 e ? d Uani 0.139(4) A 1
H10D H 0.6017 0.1386 0.4521 0.684(3) 4 e ? calc Uiso 0.20800 A 1
H10E H 0.5702 0.1011 0.4661 0.684(3) 4 e ? calc Uiso 0.20800 A 1
H10F H 0.6458 0.1015 0.4500 0.684(3) 4 e ? calc Uiso 0.20800 A 1
C108 C 0.6440(9) 0.0893(4) 0.5247(5) 0.684(3) 4 e ? d Uani 0.157(5) A 1
H10G H 0.6825 0.0724 0.5204 0.684(3) 4 e ? calc Uiso 0.23500 A 1
H10H H 0.5988 0.0770 0.5197 0.684(3) 4 e ? calc Uiso 0.23500 A 1
H10I H 0.6480 0.0972 0.5494 0.684(3) 4 e ? calc Uiso 0.23500 A 1
C123 C 0.3235(9) 0.2570(5) 0.3935(3) 0.684(3) 4 e ? d Uani 0.158(5) A 1
C124 C 0.3767(11) 0.2856(5) 0.4068(5) 0.684(3) 4 e ? d Uani 0.209(8) A 1
H12A H 0.4245 0.2764 0.4042 0.684(3) 4 e ? calc Uiso 0.31400 A 1
H12B H 0.3706 0.2907 0.4317 0.684(3) 4 e ? calc Uiso 0.31400 A 1
H12C H 0.3695 0.3081 0.3930 0.684(3) 4 e ? calc Uiso 0.31400 A 1
C125 C 0.3462(15) 0.2167(6) 0.4031(7) 0.684(3) 4 e ? d Uani 0.248(10) A 1
H12D H 0.3120 0.1995 0.3919 0.684(3) 4 e ? calc Uiso 0.37200 A 1
H12E H 0.3478 0.2135 0.4287 0.684(3) 4 e ? calc Uiso 0.37200 A 1
H12F H 0.3928 0.2119 0.3947 0.684(3) 4 e ? calc Uiso 0.37200 A 1
C126 C 0.2559(9) 0.2657(4) 0.4123(4) 0.684(3) 4 e ? d Uani 0.183(6) A 1
H12G H 0.2559 0.2916 0.4190 0.684(3) 4 e ? calc Uiso 0.27400 A 1
H12H H 0.2544 0.2505 0.4334 0.684(3) 4 e ? calc Uiso 0.27400 A 1
H12I H 0.2145 0.2605 0.3964 0.684(3) 4 e ? calc Uiso 0.27400 A 1
C140 C 0.2830(7) 0.2683(6) 0.1077(4) 0.684(3) 4 e ? d Uani 0.202(6) A 1
H14A H 0.3209 0.2863 0.1117 0.684(3) 4 e ? calc Uiso 0.30300 A 1
H14B H 0.2664 0.2685 0.0828 0.684(3) 4 e ? calc Uiso 0.30300 A 1
H14C H 0.3006 0.2439 0.1142 0.684(3) 4 e ? calc Uiso 0.30300 A 1
C141 C 0.1867(9) 0.3162(3) 0.1259(4) 0.684(3) 4 e ? d Uani 0.183(5) A 1
H14D H 0.1508 0.3183 0.1431 0.684(3) 4 e ? calc Uiso 0.27500 A 1
H14E H 0.1644 0.3187 0.1020 0.684(3) 4 e ? calc Uiso 0.27500 A 1
H14F H 0.2219 0.3355 0.1301 0.684(3) 4 e ? calc Uiso 0.27500 A 1
C142 C 0.1621(9) 0.2517(5) 0.1181(4) 0.684(3) 4 e ? d Uani 0.221(6) A 1
H14G H 0.1781 0.2263 0.1212 0.684(3) 4 e ? calc Uiso 0.33200 A 1
H14H H 0.1475 0.2560 0.0933 0.684(3) 4 e ? calc Uiso 0.33200 A 1
H14I H 0.1222 0.2560 0.1326 0.684(3) 4 e ? calc Uiso 0.33200 A 1
C147 C 0.5330(6) 0.4180(3) 0.3783(3) 0.684(3) 4 e ? d Uani 0.137(4) A 1
C148 C 0.4831(6) 0.4488(3) 0.3901(3) 0.684(3) 4 e ? d Uani 0.152(4) A 1
H14J H 0.4835 0.4693 0.3735 0.684(3) 4 e ? calc Uiso 0.22800 A 1
H14K H 0.4992 0.4573 0.4138 0.684(3) 4 e ? calc Uiso 0.22800 A 1
H14L H 0.4351 0.4392 0.3906 0.684(3) 4 e ? calc Uiso 0.22800 A 1
C149 C 0.5185(9) 0.3822(3) 0.3980(3) 0.684(3) 4 e ? d Uani 0.159(4) A 1
H14M H 0.4692 0.3750 0.3930 0.684(3) 4 e ? calc Uiso 0.23900 A 1
H14N H 0.5275 0.3861 0.4234 0.684(3) 4 e ? calc Uiso 0.23900 A 1
H14O H 0.5494 0.3629 0.3902 0.684(3) 4 e ? calc Uiso 0.23900 A 1
C150 C 0.6119(6) 0.4286(4) 0.3887(3) 0.684(3) 4 e ? d Uani 0.171(5) A 1
H15A H 0.6416 0.4067 0.3879 0.684(3) 4 e ? calc Uiso 0.25700 A 1
H15B H 0.6155 0.4388 0.4126 0.684(3) 4 e ? calc Uiso 0.25700 A 1
H15C H 0.6277 0.4469 0.3721 0.684(3) 4 e ? calc Uiso 0.25700 A 1
C163 C 0.4784(8) 0.3982(4) 0.1138(3) 0.684(3) 4 e ? d Uani 0.132(4) A 1
C164 C 0.5064(8) 0.3628(4) 0.0998(4) 0.684(3) 4 e ? d Uani 0.169(5) A 1
H16A H 0.5566 0.3656 0.0961 0.684(3) 4 e ? calc Uiso 0.25300 A 1
H16B H 0.4808 0.3567 0.0774 0.684(3) 4 e ? calc Uiso 0.25300 A 1
H16C H 0.5002 0.3431 0.1168 0.684(3) 4 e ? calc Uiso 0.25300 A 1
C165 C 0.5209(11) 0.4294(7) 0.0981(6) 0.684(3) 4 e ? d Uani 0.220(9) A 1
H16D H 0.5506 0.4411 0.1169 0.684(3) 4 e ? calc Uiso 0.33100 A 1
H16E H 0.4885 0.4475 0.0871 0.684(3) 4 e ? calc Uiso 0.33100 A 1
H16F H 0.5506 0.4194 0.0804 0.684(3) 4 e ? calc Uiso 0.33100 A 1
C166 C 0.4013(6) 0.3969(4) 0.1038(3) 0.684(3) 4 e ? d Uani 0.150(4) A 1
H16G H 0.3798 0.3772 0.1169 0.684(3) 4 e ? calc Uiso 0.22400 A 1
H16H H 0.3937 0.3922 0.0785 0.684(3) 4 e ? calc Uiso 0.22400 A 1
H16I H 0.3798 0.4203 0.1096 0.684(3) 4 e ? calc Uiso 0.22400 A 1
C168 C 0.5561(5) 0.2764(2) 0.2175(2) 0.684(3) 4 e ? d Uani 0.104(2) A 1
H168 H 0.5741 0.2927 0.2354 0.684(3) 4 e ? calc Uiso 0.12500 A 1
C169 C 0.5995(4) 0.2502(3) 0.2047(3) 0.684(3) 4 e ? d Uani 0.109(3) A 1
H169 H 0.6470 0.2492 0.2141 0.684(3) 4 e ? calc Uiso 0.13000 A 1
C171 C 0.5059(5) 0.2262(3) 0.1692(3) 0.684(3) 4 e ? d Uani 0.110(3) A 1
H171 H 0.4870 0.2086 0.1528 0.684(3) 4 e ? calc Uiso 0.13200 A 1
C172 C 0.4608(5) 0.2530(3) 0.1833(3) 0.684(3) 4 e ? d Uani 0.107(2) A 1
H172 H 0.4116 0.2522 0.1773 0.684(3) 4 e ? calc Uiso 0.12900 A 1
C183 C 0.6545(5) 0.0087(4) 0.1945(4) 0.684(3) 4 e ? d Uani 0.136(5) A 1
C184 C 0.5977(6) 0.0309(4) 0.1739(5) 0.684(3) 4 e ? d Uani 0.169(6) A 1
H18A H 0.5945 0.0553 0.1844 0.684(3) 4 e ? calc Uiso 0.25300 A 1
H18B H 0.5523 0.0184 0.1747 0.684(3) 4 e ? calc Uiso 0.25300 A 1
H18C H 0.6098 0.0332 0.1493 0.684(3) 4 e ? calc Uiso 0.25300 A 1
C185 C 0.6488(6) -0.0296(4) 0.1765(4) 0.684(3) 4 e ? d Uani 0.184(5) A 1
H18D H 0.6932 -0.0429 0.1810 0.684(3) 4 e ? calc Uiso 0.27600 A 1
H18E H 0.6392 -0.0265 0.1510 0.684(3) 4 e ? calc Uiso 0.27600 A 1
H18F H 0.6104 -0.0435 0.1860 0.684(3) 4 e ? calc Uiso 0.27600 A 1
C186 C 0.6516(7) 0.0031(5) 0.2352(3) 0.684(3) 4 e ? d Uani 0.187(5) A 1
H18G H 0.6962 -0.0074 0.2448 0.684(3) 4 e ? calc Uiso 0.28100 A 1
H18H H 0.6129 -0.0135 0.2398 0.684(3) 4 e ? calc Uiso 0.28100 A 1
H18I H 0.6439 0.0268 0.2464 0.684(3) 4 e ? calc Uiso 0.28100 A 1
C199 C 1.1415(5) 0.1142(4) 0.1648(5) 0.684(3) 4 e ? d Uani 0.125(5) A 1
C200 C 1.1989(5) 0.0948(3) 0.1869(3) 0.684(3) 4 e ? d Uani 0.133(4) A 1
H20A H 1.1896 0.0968 0.2119 0.684(3) 4 e ? calc Uiso 0.20000 A 1
H20B H 1.2444 0.1062 0.1831 0.684(3) 4 e ? calc Uiso 0.20000 A 1
H20C H 1.2000 0.0690 0.1802 0.684(3) 4 e ? calc Uiso 0.20000 A 1
C201 C 1.1470(11) 0.1551(5) 0.1751(6) 0.684(3) 4 e ? d Uani 0.196(8) A 1
H20D H 1.1171 0.1696 0.1584 0.684(3) 4 e ? calc Uiso 0.29500 A 1
H20E H 1.1960 0.1631 0.1744 0.684(3) 4 e ? calc Uiso 0.29500 A 1
H20F H 1.1315 0.1584 0.1989 0.684(3) 4 e ? calc Uiso 0.29500 A 1
C202 C 1.1584(12) 0.1140(4) 0.1268(5) 0.684(3) 4 e ? d Uani 0.162(6) A 1
H20G H 1.1640 0.0887 0.1189 0.684(3) 4 e ? calc Uiso 0.24200 A 1
H20H H 1.2022 0.1275 0.1242 0.684(3) 4 e ? calc Uiso 0.24200 A 1
H20I H 1.1200 0.1256 0.1125 0.684(3) 4 e ? calc Uiso 0.24200 A 1
C223 C 1.0258(6) 0.1890(3) 0.0074(4) 0.684(3) 4 e ? d Uani 0.144(4) A 1
C224 C 1.0874(7) 0.1741(5) 0.0332(4) 0.684(3) 4 e ? d Uani 0.185(5) A 1
H22D H 1.0922 0.1898 0.0542 0.684(3) 4 e ? calc Uiso 0.27800 A 1
H22E H 1.1314 0.1744 0.0213 0.684(3) 4 e ? calc Uiso 0.27800 A 1
H22F H 1.0767 0.1490 0.0402 0.684(3) 4 e ? calc Uiso 0.27800 A 1
C225 C 1.0625(8) 0.1788(4) -0.0257(4) 0.684(3) 4 e ? d Uani 0.177(6) A 1
H22G H 1.0603 0.1523 -0.0292 0.684(3) 4 e ? calc Uiso 0.26500 A 1
H22H H 1.1119 0.1866 -0.0231 0.684(3) 4 e ? calc Uiso 0.26500 A 1
H22I H 1.0390 0.1911 -0.0461 0.684(3) 4 e ? calc Uiso 0.26500 A 1
C226 C 1.0066(8) 0.2286(4) -0.0019(5) 0.684(3) 4 e ? d Uani 0.241(6) A 1
H22J H 0.9579 0.2297 -0.0119 0.684(3) 4 e ? calc Uiso 0.36200 A 1
H22K H 1.0382 0.2379 -0.0191 0.684(3) 4 e ? calc Uiso 0.36200 A 1
H22L H 1.0113 0.2437 0.0195 0.684(3) 4 e ? calc Uiso 0.36200 A 1
C230 C 0.5503(7) 0.0701(4) 0.0358(4) 0.684(3) 4 e ? d Uani 0.163(5) A 1
C235 C 0.5037(8) 0.1008(5) 0.0490(5) 0.684(3) 4 e ? d Uani 0.221(6) A 1
H23D H 0.5112 0.1233 0.0357 0.684(3) 4 e ? calc Uiso 0.33100 A 1
H23E H 0.5160 0.1052 0.0741 0.684(3) 4 e ? calc Uiso 0.33100 A 1
H23F H 0.4541 0.0936 0.0458 0.684(3) 4 e ? calc Uiso 0.33100 A 1
C238 C 0.5534(10) 0.0387(5) 0.0620(4) 0.684(3) 4 e ? d Uani 0.201(6) A 1
H23G H 0.5855 0.0198 0.0543 0.684(3) 4 e ? calc Uiso 0.30200 A 1
H23H H 0.5063 0.0283 0.0634 0.684(3) 4 e ? calc Uiso 0.30200 A 1
H23I H 0.5705 0.0478 0.0853 0.684(3) 4 e ? calc Uiso 0.30200 A 1
C239 C 0.5214(7) 0.0521(5) 0.0015(3) 0.684(3) 4 e ? d Uani 0.194(6) A 1
H23J H 0.4929 0.0698 -0.0125 0.684(3) 4 e ? calc Uiso 0.29100 A 1
H23K H 0.4921 0.0310 0.0070 0.684(3) 4 e ? calc Uiso 0.29100 A 1
H23L H 0.5606 0.0438 -0.0119 0.684(3) 4 e ? calc Uiso 0.29100 A 1
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
N ? ?
C ? ?
H ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C25 . . . 108.77(34) no
C216 N1 C1 . . . 116.55(38) no
C216 N1 C25 . . . 119.01(37) no
C2 C1 N1 . . . 116.22(43) no
C17 C1 N1 . . . 118.77(49) no
C17 C1 C2 . . . 124.93(55) no
C41 N2 C17 . . . 110.88(33) no
C49 N2 C17 . . . 116.90(38) no
C49 N2 C41 . . . 121.12(37) no
C3 C2 C1 . . . 124.63(52) no
C3 C2 C15 . . . 120.32(50) no
C15 C2 C1 . . . 115.00(42) no
C61 N3 C58 . . . 118.29(32) no
C85 N3 C58 . . . 117.47(35) no
C85 N3 C61 . . . 109.66(33) no
C2 C3 H3 . . . 119.77(56) no
C2 C3 C4 . . . 120.45(54) no
C4 C3 H3 . . . 119.78(55) no
C3 C4 C5 . . . 116.60(56) no
C9 C4 C3 . . . 116.79(52) no
C9 C4 C5 . . . 126.57(59) no
C101 N4 C80 . . . 110.51(36) no
C101 N4 C109 . . . 119.49(36) no
C109 N4 C80 . . . 119.23(35) no
C119 N5 C118 . . . 118.27(42) no
C119 N5 C143 . . . 111.55(38) no
C143 N5 C118 . . . 117.29(40) no
C4 C5 C8 . . . 109.44(55) no
C6 C5 C4 . . . 108.71(56) no
C6 C5 C7 . . . 108.69(60) no
C6 C5 C8 . . . 106.51(64) no
C7 C5 C4 . . . 111.49(54) no
C7 C5 C8 . . . 111.83(63) no
C5 C6 H6A . . . 109.49(67) no
C5 C6 H6B . . . 109.51(64) no
C5 C6 H6C . . . 109.48(65) no
H6A C6 H6B . . . 109.47(67) no
H6A C6 H6C . . . 109.44(72) no
H6B C6 H6C . . . 109.43(67) no
C162 N6 C135 . . . 111.80(38) no
C162 N6 C167 . . . 118.60(41) no
C167 N6 C135 . . . 115.14(41) no
C179 N7 C176 . . . 119.08(41) no
C179 N7 C203 . . . 112.46(41) no
C203 N7 C176 . . . 116.89(42) no
C5 C7 H7A . . . 109.46(63) no
C5 C7 H7B . . . 109.32(58) no
C5 C7 H7C . . . 109.39(66) no
H7A C7 H7B . . . 109.52(66) no
H7A C7 H7C . . . 109.62(70) no
H7B C7 H7C . . . 109.51(60) no
C195 N8 C207 . . . 117.87(38) no
C219 N8 C195 . . . 111.88(42) no
C219 N8 C207 . . . 118.11(41) no
C5 C8 H8A . . . 109.53(68) no
C5 C8 H8B . . . 109.53(64) no
C5 C8 H8C . . . 109.44(69) no
H8A C8 H8B . . . 109.57(70) no
H8A C8 H8C . . . 109.36(95) no
H8B C8 H8C . . . 109.39(87) no
C4 C9 H9 . . . 116.93(56) no
C10 C9 C4 . . . 126.17(61) no
C10 C9 H9 . . . 116.90(64) no
C9 C10 C11 . . . 125.39(59) no
C9 C10 C15 . . . 117.50(58) no
C15 C10 C11 . . . 117.10(51) no
C10 C11 H11 . . . 119.26(55) no
C12 C11 C10 . . . 121.46(61) no
C12 C11 H11 . . . 119.28(70) no
C11 C12 H12 . . . 118.74(67) no
C11 C12 C13 . . . 122.24(66) no
C13 C12 H12 . . . 119.02(55) no
C12 C13 C14 . . . 118.47(51) no
C20 C13 C12 . . . 123.79(66) no
C20 C13 C14 . . . 117.68(61) no
C13 C14 C16 . . . 119.37(51) no
C15 C14 C13 . . . 119.77(56) no
C15 C14 C16 . . . 120.85(55) no
C2 C15 C10 . . . 118.60(48) no
C14 C15 C2 . . . 120.61(54) no
C14 C15 C10 . . . 120.77(56) no
C17 C16 C14 . . . 116.71(48) no
C18 C16 C14 . . . 118.98(57) no
C18 C16 C17 . . . 124.15(55) no
C1 C17 N2 . . . 119.56(48) no
C1 C17 C16 . . . 121.04(51) no
C16 C17 N2 . . . 119.40(38) no
C16 C18 H18 . . . 119.29(62) no
C16 C18 C19 . . . 121.33(59) no
C19 C18 H18 . . . 119.37(59) no
C18 C19 C21 . . . 117.44(74) no
C20 C19 C18 . . . 118.24(67) no
C20 C19 C21 . . . 123.27(77) no
C13 C20 H20 . . . 118.06(72) no
C19 C20 C13 . . . 123.96(70) no
C19 C20 H20 . . . 117.99(75) no
C26 C25 N1 . . . 117.01(34) no
C41 C25 N1 . . . 118.55(47) no
C41 C25 C26 . . . 124.12(48) no
C27 C26 C25 . . . 124.15(49) no
C27 C26 C39 . . . 120.47(51) no
C39 C26 C25 . . . 115.36(36) no
C26 C27 H27 . . . 118.52(56) no
C26 C27 C28 . . . 123.03(53) no
C28 C27 H27 . . . 118.45(52) no
C27 C28 C33 . . . 114.45(49) no
C27 C28 C29 . . . 120.68(86) no
C33 C28 C29 . . . 124.83(95) no
C28 C33 H33 . . . 117.64(54) no
C34 C33 C28 . . . 124.67(63) no
C34 C33 H33 . . . 117.69(65) no
C33 C34 C35 . . . 123.71(63) no
C33 C34 C39 . . . 119.06(56) no
C35 C34 C39 . . . 117.19(47) no
C34 C35 H35 . . . 118.43(55) no
C36 C35 C34 . . . 122.89(67) no
C36 C35 H35 . . . 118.68(68) no
C35 C36 H36 . . . 120.15(71) no
C35 C36 C37 . . . 119.77(63) no
C37 C36 H36 . . . 120.09(56) no
C38 C37 C36 . . . 120.20(49) no
C38 C37 C44 . . . 117.88(59) no
C44 C37 C36 . . . 121.92(60) no
C37 C38 C40 . . . 119.64(42) no
C39 C38 C37 . . . 119.13(52) no
C39 C38 C40 . . . 121.15(47) no
C34 C39 C26 . . . 118.01(39) no
C38 C39 C26 . . . 121.3(5) no
C38 C39 C34 . . . 120.68(49) no
C41 C40 C38 . . . 116.95(42) no
C42 C40 C38 . . . 119.41(52) no
C42 C40 C41 . . . 123.64(53) no
C25 C41 N2 . . . 119.10(43) no
C25 C41 C40 . . . 120.77(50) no
C40 C41 N2 . . . 119.73(38) no
C40 C42 H42 . . . 118.85(58) no
C40 C42 C43 . . . 122.27(55) no
C43 C42 H42 . . . 118.88(54) no
C42 C43 C45 . . . 116.78(70) no
C44 C43 C42 . . . 115.33(58) no
C44 C43 C45 . . . 127.88(76) no
C37 C44 H44 . . . 117.35(68) no
C43 C44 C37 . . . 125.40(63) no
C43 C44 H44 . . . 117.25(58) no
C50 C49 N2 . . . 121.66(46) no
C54 C49 N2 . . . 120.94(43) no
C54 C49 C50 . . . 117.29(51) no
C49 C50 H50 . . . 119.18(55) no
C51 C50 C49 . . . 121.59(50) no
C51 C50 H50 . . . 119.23(51) no
C50 C51 H51 . . . 119.80(54) no
C50 C51 C52 . . . 120.30(47) no
C52 C51 H51 . . . 119.90(54) no
C51 C52 C55 . . . 120.81(41) no
C53 C52 C51 . . . 118.58(51) no
C53 C52 C55 . . . 120.57(46) no
C52 C53 H53 . . . 119.20(56) no
C52 C53 C54 . . . 121.63(51) no
C54 C53 H53 . . . 119.17(50) no
C49 C54 C53 . . . 120.10(47) no
C49 C54 H54 . . . 119.94(55) no
C53 C54 H54 . . . 119.97(54) no
C56 C55 C52 . . . 121.05(40) no
C60 C55 C52 . . . 122.23(46) no
C60 C55 C56 . . . 116.71(47) no
C55 C56 H56 . . . 119.25(48) no
C57 C56 C55 . . . 121.52(43) no
C57 C56 H56 . . . 119.23(48) no
C56 C57 H57 . . . 119.30(44) no
C56 C57 C58 . . . 121.39(45) no
C58 C57 H57 . . . 119.31(47) no
C57 C58 N3 . . . 121.99(41) no
C57 C58 C59 . . . 118.58(44) no
C59 C58 N3 . . . 119.43(36) no
C58 C59 H59 . . . 119.86(48) no
C60 C59 C58 . . . 120.26(43) no
C60 C59 H59 . . . 119.88(49) no
C55 C60 H60 . . . 119.25(51) no
C59 C60 C55 . . . 121.51(48) no
C59 C60 H60 . . . 119.23(47) no
C62 C61 N3 . . . 119.47(35) no
C80 C61 N3 . . . 118.04(36) no
C80 C61 C62 . . . 122.22(36) no
C63 C62 C61 . . . 122.48(38) no
C71 C62 C61 . . . 117.38(38) no
C71 C62 C63 . . . 120.04(40) no
C62 C63 H63 . . . 118.98(47) no
C64 C63 C62 . . . 122.06(49) no
C64 C63 H63 . . . 118.96(46) no
C63 C64 C69 . . . 116.52(46) no
C63 C64 C65 . . . 119.88(68) no
C69 C64 C65 . . . 123.59(63) no
C64 C69 H69 . . . 118.65(50) no
C70 C69 C64 . . . 122.58(50) no
C70 C69 H69 . . . 118.77(56) no
C69 C70 C71 . . . 120.57(52) no
C69 C70 C75 . . . 124.36(49) no
C71 C70 C75 . . . 114.89(42) no
C62 C71 C70 . . . 117.91(41) no
C62 C71 C72 . . . 120.87(42) no
C72 C71 C70 . . . 121.06(48) no
C71 C72 C73 . . . 120.30(41) no
C71 C72 C79 . . . 121.46(42) no
C73 C72 C79 . . . 118.23(41) no
C74 C73 C72 . . . 117.50(44) no
C76 C73 C72 . . . 118.53(46) no
C76 C73 C74 . . . 123.94(53) no
C73 C74 H74 . . . 118.64(51) no
C75 C74 C73 . . . 122.61(54) no
C75 C74 H74 . . . 118.76(54) no
C70 C75 H75 . . . 118.24(47) no
C74 C75 C70 . . . 123.53(50) no
C74 C75 H75 . . . 118.23(57) no
C73 C76 H76 . . . 118.19(54) no
C73 C76 C77 . . . 123.54(53) no
C77 C76 H76 . . . 118.26(54) no
C76 C77 C78 . . . 116.90(49) no
C76 C77 C81 . . . 122.87(60) no
C78 C77 C81 . . . 120.05(63) no
C77 C78 H78 . . . 118.79(49) no
C79 C78 C77 . . . 122.36(49) no
C79 C78 H78 . . . 118.85(55) no
C72 C79 C80 . . . 115.82(41) no
C78 C79 C72 . . . 120.41(49) no
C78 C79 C80 . . . 123.69(46) no
C61 C80 N4 . . . 117.21(35) no
C61 C80 C79 . . . 121.91(40) no
C79 C80 N4 . . . 120.24(39) no
N3 C85 C86 . . . 119.31(40) no
C101 C85 N3 . . . 116.73(36) no
C101 C85 C86 . . . 123.67(40) no
C87 C86 C85 . . . 123.01(47) no
C99 C86 C85 . . . 117.42(44) no
C99 C86 C87 . . . 119.56(50) no
C86 C87 H87 . . . 118.56(53) no
C88 C87 C86 . . . 122.88(52) no
C88 C87 H87 . . . 118.57(53) no
C87 C88 C93 . . . 115.85(51) no
C87 C88 C89 . . . 123.16(60) no
C93 C88 C89 . . . 120.78(59) no
C88 C93 H93 . . . 118.69(54) no
C94 C93 C88 . . . 122.56(52) no
C94 C93 H93 . . . 118.75(55) no
C93 C94 C95 . . . 122.06(51) no
C93 C94 C99 . . . 120.12(52) no
C99 C94 C95 . . . 117.80(47) no
C94 C95 H95 . . . 119.32(51) no
C96 C95 C94 . . . 121.29(52) no
C96 C95 H95 . . . 119.39(55) no
C95 C96 H96 . . . 118.74(55) no
C95 C96 C97 . . . 122.51(53) no
C97 C96 H96 . . . 118.75(52) no
C96 C97 C98 . . . 118.48(49) no
C104 C97 C96 . . . 124.22(53) no
C104 C97 C98 . . . 117.28(52) no
C97 C98 C99 . . . 118.56(48) no
C100 C98 C97 . . . 119.60(47) no
C100 C98 C99 . . . 121.8(5) no
C86 C99 C98 . . . 119.68(49) no
C94 C99 C86 . . . 118.95(46) no
C94 C99 C98 . . . 121.35(50) no
C98 C100 C101 . . . 118.94(44) no
C98 C100 C102 . . . 121.25(51) no
C102 C100 C101 . . . 119.80(46) no
N4 C101 C100 . . . 121.80(42) no
C85 C101 N4 . . . 119.68(37) no
C85 C101 C100 . . . 118.33(40) no
C100 C102 H102 . . . 120.40(54) no
C103 C102 C100 . . . 119.24(52) no
C103 C102 H102 . . . 120.36(57) no
C102 C103 C104 . . . 119.00(58) no
C102 C103 C105 . . . 121.62(63) no
C104 C103 C105 . . . 119.29(62) no
C97 C104 C103 . . . 123.63(54) no
C97 C104 H104 . . . 118.17(56) no
C103 C104 H104 . . . 118.2(6) no
N4 C109 C110 . . . 122.37(41) no
C114 C109 N4 . . . 120.64(41) no
C114 C109 C110 . . . 116.96(46) no
C109 C110 H110 . . . 119.63(50) no
C111 C110 C109 . . . 120.69(49) no
C111 C110 H110 . . . 119.68(52) no
C110 C111 H111 . . . 118.72(55) no
C110 C111 C112 . . . 122.57(51) no
C112 C111 H111 . . . 118.71(54) no
C111 C112 C115 . . . 121.72(51) no
C113 C112 C111 . . . 118.12(54) no
C113 C112 C115 . . . 120.16(52) no
C112 C113 H113 . . . 119.47(55) no
C112 C113 C114 . . . 121.18(53) no
C114 C113 H113 . . . 119.35(51) no
C109 C114 C113 . . . 120.33(47) no
C109 C114 H114 . . . 119.81(50) no
C113 C114 H114 . . . 119.86(53) no
C116 C115 C112 . . . 120.45(52) no
C116 C115 C231 . . . 119.21(54) no
C231 C115 C112 . . . 120.32(50) no
C115 C116 H116 . . . 119.28(57) no
C115 C116 C117 . . . 121.48(54) no
C117 C116 H116 . . . 119.24(56) no
C116 C117 H117 . . . 120.72(56) no
C118 C117 C116 . . . 118.55(53) no
C118 C117 H117 . . . 120.73(57) no
C117 C118 N5 . . . 118.54(48) no
C232 C118 N5 . . . 122.26(49) no
C232 C118 C117 . . . 119.19(52) no
N5 C119 C120 . . . 119.27(47) no
C135 C119 N5 . . . 120.74(51) no
C135 C119 C120 . . . 119.94(53) no
C121 C120 C119 . . . 121.93(55) no
C133 C120 C119 . . . 118.10(51) no
C133 C120 C121 . . . 119.88(58) no
C120 C121 H121 . . . 119.27(64) no
C120 C121 C122 . . . 121.42(61) no
C122 C121 H121 . . . 119.31(73) no
C121 C122 C123 . . . 119.93(75) no
C127 C122 C121 . . . 117.85(75) no
C127 C122 C123 . . . 122.2(8) no
C122 C127 H127 . . . 118.36(73) no
C128 C127 C122 . . . 123.33(68) no
C128 C127 H127 . . . 118.30(69) no
C127 C128 C129 . . . 125.30(65) no
C127 C128 C133 . . . 118.29(62) no
C129 C128 C133 . . . 116.38(51) no
C128 C129 H129 . . . 117.40(56) no
C130 C129 C128 . . . 125.19(64) no
C130 C129 H129 . . . 117.41(70) no
C129 C130 H130 . . . 120.13(67) no
C129 C130 C131 . . . 119.83(64) no
C131 C130 H130 . . . 120.04(56) no
C132 C131 C130 . . . 117.71(51) no
C132 C131 C138 . . . 119.47(58) no
C138 C131 C130 . . . 122.81(62) no
C131 C132 C133 . . . 121.62(55) no
C131 C132 C134 . . . 118.64(51) no
C134 C132 C133 . . . 119.74(54) no
C120 C133 C128 . . . 119.19(51) no
C120 C133 C132 . . . 121.60(56) no
C132 C133 C128 . . . 119.21(56) no
C132 C134 C135 . . . 116.91(50) no
C136 C134 C132 . . . 119.29(54) no
C136 C134 C135 . . . 123.78(53) no
C119 C135 N6 . . . 116.2(5) no
C119 C135 C134 . . . 123.18(54) no
C134 C135 N6 . . . 120.44(47) no
C134 C136 H136 . . . 118.78(55) no
C137 C136 C134 . . . 122.50(55) no
C137 C136 H136 . . . 118.72(57) no
C136 C137 C138 . . . 118.18(54) no
C136 C137 C139 . . . 122.41(57) no
C138 C137 C139 . . . 119.36(60) no
C131 C138 H138 . . . 119.10(66) no
C137 C138 C131 . . . 121.61(63) no
C137 C138 H138 . . . 119.29(58) no
C137 C139 C140 . . . 113.09(76) no
C137 C139 C141 . . . 105.20(73) no
C137 C139 C142 . . . 109.18(75) no
C140 C139 C141 . . . 120.61(96) no
C140 C139 C142 . . . 105.86(95) no
C142 C139 C141 . . . 102.04(92) no
N5 C143 C144 . . . 121.66(43) no
C162 C143 N5 . . . 116.68(47) no
C162 C143 C144 . . . 121.25(51) no
C145 C144 C143 . . . 121.52(53) no
C145 C144 C153 . . . 121.02(55) no
C153 C144 C143 . . . 117.45(46) no
C144 C145 H145 . . . 120.24(61) no
C144 C145 C146 . . . 119.51(56) no
C146 C145 H145 . . . 120.24(58) no
C145 C146 C147 . . . 123.43(67) no
C151 C146 C145 . . . 118.64(59) no
C151 C146 C147 . . . 117.91(69) no
C146 C151 H151 . . . 117.39(66) no
C146 C151 C152 . . . 125.25(68) no
C152 C151 H151 . . . 117.36(71) no
C151 C152 C153 . . . 116.60(63) no
C151 C152 C157 . . . 125.09(69) no
C157 C152 C153 . . . 118.31(56) no
C144 C153 C152 . . . 118.93(49) no
C144 C153 C154 . . . 121.66(55) no
C154 C153 C152 . . . 119.38(56) no
C155 C154 C153 . . . 119.48(58) no
C161 C154 C153 . . . 118.55(54) no
C161 C154 C155 . . . 121.89(52) no
C154 C155 C156 . . . 118.32(56) no
C158 C155 C154 . . . 118.21(66) no
C158 C155 C156 . . . 123.47(67) no
C155 C156 H156 . . . 118.12(66) no
C157 C156 C155 . . . 123.64(69) no
C157 C156 H156 . . . 118.24(74) no
C152 C157 H157 . . . 119.49(63) no
C156 C157 C152 . . . 120.82(70) no
C156 C157 H157 . . . 119.68(72) no
C155 C158 H158 . . . 117.87(72) no
C155 C158 C159 . . . 124.07(68) no
C159 C158 H158 . . . 118.07(66) no
C158 C159 C160 . . . 115.86(61) no
C158 C159 C163 . . . 122.09(74) no
C160 C159 C163 . . . 122.00(72) no
C159 C160 H160 . . . 119.01(61) no
C161 C160 C159 . . . 121.98(57) no
C161 C160 H160 . . . 119.02(58) no
C154 C161 C160 . . . 117.97(54) no
C154 C161 C162 . . . 120.68(48) no
C160 C161 C162 . . . 121.35(54) no
N6 C162 C161 . . . 121.02(45) no
C143 C162 N6 . . . 118.27(47) no
C143 C162 C161 . . . 120.20(52) no
C168 C167 N6 . . . 121.37(56) no
C172 C167 N6 . . . 120.09(62) no
C172 C167 C168 . . . 117.92(67) no
C169 C170 C173 . . . 122.64(65) no
C169 C170 C171 . . . 115.83(69) no
C171 C170 C173 . . . 121.37(61) no
C174 C173 C170 . . . 124.49(53) no
C178 C173 C170 . . . 119.14(56) no
C178 C173 C174 . . . 116.17(59) no
C173 C174 H174 . . . 118.42(60) no
C173 C174 C175 . . . 123.21(56) no
C175 C174 H174 . . . 118.37(59) no
C174 C175 H175 . . . 120.08(57) no
C176 C175 C174 . . . 119.80(56) no
C176 C175 H175 . . . 120.12(60) no
C175 C176 N7 . . . 120.94(51) no
C175 C176 C177 . . . 120.20(57) no
C177 C176 N7 . . . 118.85(48) no
C176 C177 H177 . . . 120.75(60) no
C176 C177 C178 . . . 118.56(56) no
C178 C177 H177 . . . 120.69(60) no
C173 C178 C177 . . . 121.65(62) no
C173 C178 H178 . . . 119.20(69) no
C177 C178 H178 . . . 119.15(66) no
N7 C179 C180 . . . 120.61(45) no
C195 C179 N7 . . . 116.54(49) no
C195 C179 C180 . . . 122.22(48) no
C181 C180 C179 . . . 123.55(48) no
C181 C180 C193 . . . 119.66(52) no
C193 C180 C179 . . . 116.75(44) no
C180 C181 H181 . . . 119.82(56) no
C180 C181 C182 . . . 120.25(54) no
C182 C181 H181 . . . 119.92(57) no
C181 C182 C183 . . . 119.22(69) no
C187 C182 C181 . . . 121.2(6) no
C187 C182 C183 . . . 119.55(66) no
C182 C187 H187 . . . 119.29(60) no
C182 C187 C188 . . . 121.38(58) no
C188 C187 H187 . . . 119.32(56) no
C187 C188 C189 . . . 123.91(54) no
C187 C188 C193 . . . 118.97(50) no
C189 C188 C193 . . . 117.12(49) no
C188 C189 H189 . . . 118.33(56) no
C190 C189 C188 . . . 123.20(54) no
C190 C189 H189 . . . 118.47(57) no
C189 C190 H190 . . . 120.02(57) no
C189 C190 C191 . . . 119.97(53) no
C191 C190 H190 . . . 120.01(56) no
C190 C191 C192 . . . 119.88(49) no
C190 C191 C198 . . . 121.03(50) no
C192 C191 C198 . . . 119.09(51) no
C193 C192 C191 . . . 118.98(51) no
C194 C192 C191 . . . 118.98(46) no
C194 C192 C193 . . . 122.03(47) no
C180 C193 C188 . . . 118.50(45) no
C192 C193 C180 . . . 120.83(52) no
C192 C193 C188 . . . 120.66(46) no
C192 C194 C195 . . . 116.29(44) no
C196 C194 C192 . . . 119.55(48) no
C196 C194 C195 . . . 124.16(52) no
N8 C195 C194 . . . 119.59(42) no
C179 C195 N8 . . . 118.12(44) no
C179 C195 C194 . . . 121.82(52) no
C194 C196 H196 . . . 118.11(51) no
C194 C196 C197 . . . 123.66(53) no
C197 C196 H196 . . . 118.23(52) no
C196 C197 C199 . . . 121.0(6) no
C198 C197 C196 . . . 116.55(51) no
C198 C197 C199 . . . 122.44(68) no
C191 C198 H198 . . . 119.01(55) no
C197 C198 C191 . . . 121.90(51) no
C197 C198 H198 . . . 119.09(55) no
C204 C203 N7 . . . 122.07(49) no
C219 C203 N7 . . . 115.06(48) no
C219 C203 C204 . . . 122.50(52) no
C203 C204 C205 . . . 123.85(53) no
C203 C204 C248 . . . 117.50(53) no
C205 C204 C248 . . . 118.66(52) no
C204 C205 H205 . . . 118.06(56) no
C204 C205 C206 . . . 123.80(57) no
C206 C205 H205 . . . 118.14(62) no
C205 C206 C230 . . . 119.92(77) no
C240 C206 C205 . . . 118.25(67) no
C240 C206 C230 . . . 120.84(80) no
C208 C207 N8 . . . 120.46(44) no
C208 C207 C212 . . . 117.82(51) no
C212 C207 N8 . . . 121.59(45) no
C207 C208 H208 . . . 119.88(56) no
C207 C208 C209 . . . 120.25(49) no
C209 C208 H208 . . . 119.87(54) no
C208 C209 H209 . . . 118.73(50) no
C210 C209 C208 . . . 122.51(51) no
C210 C209 H209 . . . 118.76(55) no
C209 C210 C211 . . . 118.03(52) no
C209 C210 C213 . . . 122.58(48) no
C211 C210 C213 . . . 119.39(44) no
C210 C211 H211 . . . 120.54(55) no
C210 C211 C212 . . . 118.89(49) no
C212 C211 H211 . . . 120.57(55) no
C207 C212 C211 . . . 122.44(50) no
C207 C212 H212 . . . 118.80(54) no
C211 C212 H212 . . . 118.76(50) no
C214 C213 C210 . . . 119.90(47) no
C218 C213 C210 . . . 124.47(45) no
C218 C213 C214 . . . 115.62(52) no
C213 C214 H214 . . . 117.69(55) no
C213 C214 C215 . . . 124.51(51) no
C215 C214 H214 . . . 117.81(51) no
C214 C215 H215 . . . 121.14(54) no
C214 C215 C216 . . . 117.64(46) no
C216 C215 H215 . . . 121.22(55) no
N1 C216 C215 . . . 118.36(40) no
C217 C216 N1 . . . 123.62(45) no
C217 C216 C215 . . . 118.02(51) no
C216 C217 H217 . . . 119.22(55) no
C218 C217 C216 . . . 121.51(50) no
C218 C217 H217 . . . 119.26(51) no
C213 C218 H218 . . . 118.69(55) no
C217 C218 C213 . . . 122.62(48) no
C217 C218 H218 . . . 118.69(54) no
N8 C219 C249 . . . 120.3(5) no
C203 C219 N8 . . . 118.62(49) no
C203 C219 C249 . . . 120.62(51) no
C221 C220 H220 . . . 119.06(65) no
C221 C220 C249 . . . 121.89(58) no
C249 C220 H220 . . . 119.04(56) no
C220 C221 C222 . . . 119.77(67) no
C220 C221 C223 . . . 119.50(75) no
C222 C221 C223 . . . 120.34(74) no
C221 C222 H222 . . . 120.60(73) no
C245 C222 C221 . . . 118.95(67) no
C245 C222 H222 . . . 120.45(73) no
C115 C231 H231 . . . 119.32(57) no
C115 C231 C232 . . . 121.33(54) no
C232 C231 H231 . . . 119.36(57) no
C118 C232 C231 . . . 120.02(53) no
C118 C232 H232 . . . 120.06(56) no
C231 C232 H232 . . . 119.92(57) no
C206 C240 H240 . . . 119.59(74) no
C206 C240 C241 . . . 120.87(68) no
C241 C240 H240 . . . 119.54(72) no
C240 C241 C243 . . . 123.17(69) no
C240 C241 C248 . . . 118.83(64) no
C248 C241 C243 . . . 117.98(63) no
C241 C243 H243 . . . 119.47(72) no
C244 C243 C241 . . . 121.13(77) no
C244 C243 H243 . . . 119.40(87) no
C243 C244 H244 . . . 118.37(87) no
C243 C244 C245 . . . 123.32(83) no
C245 C244 H244 . . . 118.30(72) no
C222 C245 C244 . . . 121.89(72) no
C222 C245 C247 . . . 120.95(64) no
C244 C245 C247 . . . 117.11(61) no
C248 C247 C245 . . . 121.26(57) no
C249 C247 C245 . . . 118.41(56) no
C249 C247 C248 . . . 120.24(53) no
C204 C248 C241 . . . 119.53(58) no
C204 C248 C247 . . . 121.44(54) no
C247 C248 C241 . . . 119.03(56) no
C220 C249 C219 . . . 122.53(53) no
C220 C249 C247 . . . 119.85(52) no
C247 C249 C219 . . . 117.61(53) no
C22 C21 C19 . . . 113.35(103) no
C22 C21 C23 . . . 109.57(121) no
C23 C21 C19 . . . 101.45(103) no
C24 C21 C19 . . . 118.60(121) no
C24 C21 C22 . . . 113.50(137) no
C24 C21 C23 . . . 97.96(139) no
C21 C22 H22A . . . 118.88(133) no
C21 C22 H22B . . . 119.47(136) no
C21 C22 H22C . . . 109.76(123) no
H22A C22 H22B . . . 103.94(136) no
H22A C22 H22C . . . 96.95(121) no
H22B C22 H22C . . . 104.77(137) no
C21 C23 H23A . . . 109.52(130) no
C21 C23 H23B . . . 109.47(146) no
C21 C23 H23C . . . 109.38(141) no
H23A C23 H23B . . . 109.53(162) no
H23A C23 H23C . . . 109.52(158) no
H23B C23 H23C . . . 109.40(174) no
C21 C24 H24A . . . 109.50(154) no
C21 C24 H24B . . . 109.50(173) no
C21 C24 H24C . . . 109.44(165) no
H24A C24 H24B . . . 109.54(202) no
H24A C24 H24C . . . 109.48(237) no
H24B C24 H24C . . . 109.36(223) no
C30 C29 C28 . . . 111.39(162) no
C31 C29 C28 . . . 105.58(142) no
C31 C29 C30 . . . 104.83(130) no
C31 C29 C32 . . . 117.25(131) no
C32 C29 C28 . . . 111.56(144) no
C32 C29 C30 . . . 106.09(125) no
C29 C30 H30A . . . 109.64(158) no
C29 C30 H30B . . . 109.47(204) no
C29 C30 H30C . . . 109.51(181) no
H30A C30 H30B . . . 109.40(184) no
H30A C30 H30C . . . 109.48(148) no
H30B C30 H30C . . . 109.32(196) no
C29 C31 H31A . . . 109.59(136) no
C29 C31 H31B . . . 109.37(165) no
C29 C31 H31C . . . 109.51(151) no
H31A C31 H31B . . . 109.43(171) no
H31A C31 H31C . . . 109.55(147) no
H31B C31 H31C . . . 109.36(168) no
C29 C32 H32A . . . 109.37(110) no
C29 C32 H32B . . . 109.50(146) no
C29 C32 H32C . . . 109.57(117) no
H32A C32 H32B . . . 109.42(135) no
H32A C32 H32C . . . 109.41(136) no
H32B C32 H32C . . . 109.56(142) no
C43 C45 C46 . . . 113.47(100) no
C47 C45 C43 . . . 115.17(100) no
C47 C45 C46 . . . 100.74(128) no
C48 C45 C43 . . . 112.51(101) no
C48 C45 C46 . . . 112.04(131) no
C48 C45 C47 . . . 101.83(131) no
C45 C46 H46A . . . 109.47(137) no
C45 C46 H46B . . . 109.54(130) no
C45 C46 H46C . . . 109.62(129) no
H46A C46 H46B . . . 109.39(177) no
H46A C46 H46C . . . 109.37(161) no
H46B C46 H46C . . . 109.44(145) no
C45 C47 H47A . . . 109.60(133) no
C45 C47 H47B . . . 109.47(114) no
C45 C47 H47C . . . 109.51(144) no
H47A C47 H47B . . . 109.43(112) no
H47A C47 H47C . . . 109.41(162) no
H47B C47 H47C . . . 109.41(133) no
C45 C48 H48D . . . 109.43(157) no
C45 C48 H48E . . . 109.41(136) no
C45 C48 H48F . . . 109.41(159) no
H48D C48 H48E . . . 109.53(151) no
H48D C48 H48F . . . 109.48(174) no
H48E C48 H48F . . . 109.57(167) no
C66 C65 C64 . . . 106.44(86) no
C67 C65 C64 . . . 110.94(98) no
C67 C65 C66 . . . 104.30(104) no
C68 C65 C64 . . . 113.73(103) no
C68 C65 C66 . . . 111.05(93) no
C68 C65 C67 . . . 109.92(102) no
C65 C66 H66A . . . 109.54(101) no
C65 C66 H66B . . . 109.54(99) no
C65 C66 H66C . . . 109.32(112) no
H66A C66 H66B . . . 109.59(111) no
H66A C66 H66C . . . 109.39(120) no
H66B C66 H66C . . . 109.43(134) no
C65 C67 H67A . . . 109.41(105) no
C65 C67 H67B . . . 109.47(109) no
C65 C67 H67C . . . 109.39(105) no
H67A C67 H67B . . . 109.49(109) no
H67A C67 H67C . . . 109.51(151) no
H67B C67 H67C . . . 109.57(143) no
C65 C68 H68A . . . 109.38(98) no
C65 C68 H68B . . . 109.45(111) no
C65 C68 H68C . . . 109.37(120) no
H68A C68 H68B . . . 109.54(108) no
H68A C68 H68C . . . 109.56(127) no
H68B C68 H68C . . . 109.53(117) no
C82 C81 C77 . . . 107.90(93) no
C82 C81 C83 . . . 106.52(136) no
C82 C81 C84 . . . 112.29(116) no
C83 C81 C77 . . . 112.05(102) no
C83 C81 C84 . . . 105.73(143) no
C84 C81 C77 . . . 112.25(95) no
C81 C82 H82A . . . 109.60(132) no
C81 C82 H82B . . . 109.35(137) no
C81 C82 H82C . . . 109.41(133) no
H82A C82 H82B . . . 109.52(148) no
H82A C82 H82C . . . 109.57(145) no
H82B C82 H82C . . . 109.37(157) no
C81 C83 H83A . . . 109.35(163) no
C81 C83 H83B . . . 109.36(158) no
C81 C83 H83C . . . 109.51(172) no
H83A C83 H83B . . . 109.44(183) no
H83A C83 H83C . . . 109.53(230) no
H83B C83 H83C . . . 109.63(216) no
C81 C84 H84A . . . 109.41(125) no
C81 C84 H84B . . . 109.35(111) no
C81 C84 H84C . . . 109.37(101) no
H84A C84 H84B . . . 109.62(180) no
H84A C84 H84C . . . 109.58(161) no
H84B C84 H84C . . . 109.50(171) no
C88 C89 C90 . . . 114.14(89) no
C88 C89 C91 . . . 108.12(69) no
C88 C89 C92 . . . 112.14(81) no
C90 C89 C91 . . . 108.13(81) no
C90 C89 C92 . . . 108.18(98) no
C91 C89 C92 . . . 105.73(86) no
C89 C90 H90A . . . 109.37(120) no
C89 C90 H90B . . . 109.41(126) no
C89 C90 H90C . . . 109.52(97) no
H90A C90 H90B . . . 109.44(156) no
H90A C90 H90C . . . 109.58(123) no
H90B C90 H90C . . . 109.52(129) no
C89 C91 H91A . . . 109.59(70) no
C89 C91 H91B . . . 109.55(68) no
C89 C91 H91C . . . 109.44(71) no
H91A C91 H91B . . . 109.48(72) no
H91A C91 H91C . . . 109.43(72) no
H91B C91 H91C . . . 109.34(73) no
C89 C92 H92A . . . 109.43(103) no
C89 C92 H92B . . . 109.42(104) no
C89 C92 H92C . . . 109.52(100) no
H92A C92 H92B . . . 109.37(129) no
H92A C92 H92C . . . 109.54(139) no
H92B C92 H92C . . . 109.55(126) no
C106 C105 C103 . . . 107.37(73) no
C107 C105 C103 . . . 109.34(85) no
C107 C105 C106 . . . 109.43(116) no
C107 C105 C108 . . . 111.06(124) no
C108 C105 C103 . . . 113.12(98) no
C108 C105 C106 . . . 106.37(115) no
C105 C106 H10A . . . 109.40(127) no
C105 C106 H10B . . . 109.38(88) no
C105 C106 H10C . . . 109.48(125) no
H10A C106 H10B . . . 109.43(109) no
H10A C106 H10C . . . 109.63(143) no
H10B C106 H10C . . . 109.51(105) no
C105 C107 H10D . . . 109.55(108) no
C105 C107 H10E . . . 109.50(108) no
C105 C107 H10F . . . 109.51(105) no
H10D C107 H10E . . . 109.40(133) no
H10D C107 H10F . . . 109.48(136) no
H10E C107 H10F . . . 109.39(124) no
C105 C108 H10G . . . 109.49(128) no
C105 C108 H10H . . . 109.55(129) no
C105 C108 H10I . . . 109.32(154) no
H10G C108 H10H . . . 109.65(164) no
H10G C108 H10I . . . 109.41(161) no
H10H C108 H10I . . . 109.41(165) no
C122 C123 C125 . . . 110.50(127) no
C124 C123 C122 . . . 111.05(111) no
C124 C123 C125 . . . 113.60(157) no
C124 C123 C126 . . . 105.17(142) no
C126 C123 C122 . . . 108.18(97) no
C126 C123 C125 . . . 108.03(153) no
C123 C124 H12A . . . 109.40(176) no
C123 C124 H12B . . . 109.51(157) no
C123 C124 H12C . . . 109.45(160) no
H12A C124 H12B . . . 109.47(189) no
H12A C124 H12C . . . 109.42(184) no
H12B C124 H12C . . . 109.58(180) no
C123 C125 H12D . . . 109.53(184) no
C123 C125 H12E . . . 109.40(193) no
C123 C125 H12F . . . 109.51(201) no
H12D C125 H12E . . . 109.38(250) no
H12D C125 H12F . . . 109.56(266) no
H12E C125 H12F . . . 109.45(260) no
C123 C126 H12G . . . 109.40(137) no
C123 C126 H12H . . . 109.52(134) no
C123 C126 H12I . . . 109.49(147) no
H12G C126 H12H . . . 109.5(14) no
H12G C126 H12I . . . 109.44(145) no
H12H C126 H12I . . . 109.48(148) no
C139 C140 H14A . . . 109.37(113) no
C139 C140 H14B . . . 109.39(122) no
C139 C140 H14C . . . 109.51(129) no
H14A C140 H14B . . . 109.47(144) no
H14A C140 H14C . . . 109.54(199) no
H14B C140 H14C . . . 109.54(155) no
C139 C141 H14D . . . 109.46(109) no
C139 C141 H14E . . . 109.42(106) no
C139 C141 H14F . . . 109.49(91) no
H14D C141 H14E . . . 109.42(146) no
H14D C141 H14F . . . 109.54(147) no
H14E C141 H14F . . . 109.49(142) no
C139 C142 H14G . . . 109.42(145) no
C139 C142 H14H . . . 109.55(130) no
C139 C142 H14I . . . 109.44(139) no
H14G C142 H14H . . . 109.48(159) no
H14G C142 H14I . . . 109.32(166) no
H14H C142 H14I . . . 109.62(147) no
C146 C147 C148 . . . 112.51(85) no
C146 C147 C149 . . . 110.61(85) no
C146 C147 C150 . . . 107.22(83) no
C148 C147 C150 . . . 109.85(92) no
C149 C147 C148 . . . 109.88(89) no
C149 C147 C150 . . . 106.56(99) no
C147 C148 H14J . . . 109.60(96) no
C147 C148 H14K . . . 109.49(97) no
C147 C148 H14L . . . 109.52(99) no
H14J C148 H14K . . . 109.44(108) no
H14J C148 H14L . . . 109.50(107) no
H14K C148 H14L . . . 109.28(108) no
C147 C149 H14M . . . 109.34(109) no
C147 C149 H14N . . . 109.38(99) no
C147 C149 H14O . . . 109.45(97) no
H14M C149 H14N . . . 109.47(124) no
H14M C149 H14O . . . 109.59(155) no
H14N C149 H14O . . . 109.60(111) no
C147 C150 H15A . . . 109.49(100) no
C147 C150 H15B . . . 109.46(101) no
C147 C150 H15C . . . 109.47(104) no
H15A C150 H15B . . . 109.43(122) no
H15A C150 H15C . . . 109.51(133) no
H15B C150 H15C . . . 109.47(110) no
C159 C163 C165 . . . 108.24(115) no
C164 C163 C159 . . . 109.51(98) no
C164 C163 C165 . . . 106.84(140) no
C166 C163 C159 . . . 110.41(93) no
C166 C163 C164 . . . 104.32(119) no
C166 C163 C165 . . . 117.23(134) no
C163 C164 H16A . . . 109.47(133) no
C163 C164 H16B . . . 109.55(127) no
C163 C164 H16C . . . 109.50(128) no
H16A C164 H16B . . . 109.35(145) no
H16A C164 H16C . . . 109.46(144) no
H16B C164 H16C . . . 109.49(145) no
C163 C165 H16D . . . 109.36(190) no
C163 C165 H16E . . . 109.43(202) no
C163 C165 H16F . . . 109.4(18) no
H16D C165 H16E . . . 109.56(210) no
H16D C165 H16F . . . 109.57(223) no
H16E C165 H16F . . . 109.52(216) no
C163 C166 H16G . . . 109.33(109) no
C163 C166 H16H . . . 109.60(102) no
C163 C166 H16I . . . 109.52(111) no
H16G C166 H16H . . . 109.43(111) no
H16G C166 H16I . . . 109.38(138) no
H16H C166 H16I . . . 109.58(119) no
C167 C168 H168 . . . 119.40(79) no
C167 C168 C169 . . . 121.12(77) no
C169 C168 H168 . . . 119.48(81) no
C170 C169 C168 . . . 123.39(90) no
C170 C169 H169 . . . 118.37(85) no
C168 C169 H169 . . . 118.24(81) no
C170 C171 H171 . . . 119.91(93) no
C170 C171 C172 . . . 120.16(82) no
C172 C171 H171 . . . 119.93(106) no
C167 C172 C171 . . . 120.55(94) no
C167 C172 H172 . . . 119.75(94) no
C171 C172 H172 . . . 119.71(94) no
C184 C183 C182 . . . 110.93(77) no
C184 C183 C185 . . . 103.01(107) no
C184 C183 C186 . . . 120.44(122) no
C185 C183 C182 . . . 109.73(88) no
C185 C183 C186 . . . 108.14(117) no
C186 C183 C182 . . . 104.39(87) no
C183 C184 H18A . . . 109.58(120) no
C183 C184 H18B . . . 109.51(102) no
C183 C184 H18C . . . 109.46(145) no
H18A C184 H18B . . . 109.48(132) no
H18A C184 H18C . . . 109.42(161) no
H18B C184 H18C . . . 109.38(128) no
C183 C185 H18D . . . 109.51(117) no
C183 C185 H18E . . . 109.4(13) no
C183 C185 H18F . . . 109.54(117) no
H18D C185 H18E . . . 109.39(128) no
H18D C185 H18F . . . 109.6(11) no
H18E C185 H18F . . . 109.39(136) no
C183 C186 H18G . . . 109.39(103) no
C183 C186 H18H . . . 109.49(107) no
C183 C186 H18I . . . 109.41(108) no
H18G C186 H18H . . . 109.61(128) no
H18G C186 H18I . . . 109.42(150) no
H18H C186 H18I . . . 109.51(163) no
C197 C199 C200 . . . 112.61(76) no
C197 C199 C201 . . . 115.31(109) no
C197 C199 C202 . . . 108.94(110) no
C200 C199 C201 . . . 106.14(117) no
C202 C199 C200 . . . 109.89(135) no
C202 C199 C201 . . . 103.5(14) no
C199 C200 H20A . . . 109.43(114) no
C199 C200 H20B . . . 109.43(85) no
C199 C200 H20C . . . 109.62(100) no
H20A C200 H20B . . . 109.28(99) no
H20A C200 H20C . . . 109.48(106) no
H20B C200 H20C . . . 109.59(101) no
C199 C201 H20D . . . 109.29(154) no
C199 C201 H20E . . . 109.35(155) no
C199 C201 H20F . . . 109.48(169) no
H20D C201 H20E . . . 109.50(202) no
H20D C201 H20F . . . 109.60(214) no
H20E C201 H20F . . . 109.60(206) no
C199 C202 H20G . . . 109.55(152) no
C199 C202 H20H . . . 109.58(164) no
C199 C202 H20I . . . 109.53(158) no
H20G C202 H20H . . . 109.36(149) no
H20G C202 H20I . . . 109.35(153) no
H20H C202 H20I . . . 109.45(214) no
C221 C223 C224 . . . 110.64(92) no
C225 C223 C221 . . . 112.03(99) no
C225 C223 C224 . . . 93.85(113) no
C225 C223 C226 . . . 98.95(107) no
C226 C223 C221 . . . 109.63(92) no
C226 C223 C224 . . . 128.91(115) no
C223 C224 H22D . . . 109.28(126) no
C223 C224 H22E . . . 109.49(115) no
C223 C224 H22F . . . 109.48(135) no
H22D C224 H22E . . . 109.47(142) no
H22D C224 H22F . . . 109.48(168) no
H22E C224 H22F . . . 109.63(143) no
C223 C225 H22G . . . 109.56(126) no
C223 C225 H22H . . . 109.43(128) no
C223 C225 H22I . . . 109.43(132) no
H22G C225 H22H . . . 109.51(142) no
H22G C225 H22I . . . 109.51(141) no
H22H C225 H22I . . . 109.39(145) no
C223 C226 H22J . . . 109.57(129) no
C223 C226 H22K . . . 109.64(132) no
C223 C226 H22L . . . 109.39(126) no
H22J C226 H22K . . . 109.54(147) no
H22J C226 H22L . . . 109.32(161) no
H22K C226 H22L . . . 109.37(173) no
C235 C230 C206 . . . 111.89(105) no
C238 C230 C206 . . . 109.08(115) no
C238 C230 C235 . . . 109.57(132) no
C238 C230 C239 . . . 103.39(117) no
C239 C230 C206 . . . 108.29(103) no
C239 C230 C235 . . . 114.21(128) no
C230 C235 H23D . . . 109.57(152) no
C230 C235 H23E . . . 109.48(155) no
C230 C235 H23F . . . 109.61(134) no
H23D C235 H23E . . . 109.31(180) no
H23D C235 H23F . . . 109.50(159) no
H23E C235 H23F . . . 109.36(161) no
C230 C238 H23G . . . 109.44(153) no
C230 C238 H23H . . . 109.51(149) no
C230 C238 H23I . . . 109.37(136) no
H23G C238 H23H . . . 109.62(180) no
H23G C238 H23I . . . 109.43(157) no
H23H C238 H23I . . . 109.45(168) no
C230 C239 H23J . . . 109.61(108) no
C230 C239 H23K . . . 109.47(127) no
C230 C239 H23L . . . 109.53(111) no
H23J C239 H23K . . . 109.38(151) no
H23J C239 H23L . . . 109.49(139) no
H23K C239 H23L . . . 109.35(125) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . . 1.4659(66) no
N1 C25 . . 1.4782(63) no
N1 C216 . . 1.4180(59) no
C1 C2 . . 1.4399(79) no
C1 C17 . . 1.3011(83) no
N2 C17 . . 1.4570(62) no
N2 C41 . . 1.4387(55) no
N2 C49 . . 1.4139(60) no
C2 C3 . . 1.3776(85) no
C2 C15 . . 1.4225(70) no
N3 C58 . . 1.4622(55) no
N3 C61 . . 1.4539(53) no
N3 C85 . . 1.4463(60) no
C3 H3 . . 0.9507(56) no
C3 C4 . . 1.4310(87) no
C4 C5 . . 1.5485(95) no
C4 C9 . . 1.3607(81) no
N4 C80 . . 1.4481(58) no
N4 C101 . . 1.4028(58) no
N4 C109 . . 1.4079(57) no
N5 C118 . . 1.4750(67) no
N5 C119 . . 1.4050(67) no
N5 C143 . . 1.4421(66) no
C5 C6 . . 1.4719(104) no
C5 C7 . . 1.5211(102) no
C5 C8 . . 1.5526(109) no
C6 H6A . . 0.9800(77) no
C6 H6B . . 0.9800(68) no
C6 H6C . . 0.9805(72) no
N6 C135 . . 1.4574(71) no
N6 C162 . . 1.4037(66) no
N6 C167 . . 1.4531(69) no
N7 C176 . . 1.4669(69) no
N7 C179 . . 1.4192(66) no
N7 C203 . . 1.4389(72) no
C7 H7A . . 0.9790(74) no
C7 H7B . . 0.9804(62) no
C7 H7C . . 0.9791(74) no
N8 C195 . . 1.4412(64) no
N8 C207 . . 1.4542(63) no
N8 C219 . . 1.3921(68) no
C8 H8A . . 0.9796(86) no
C8 H8B . . 0.9792(79) no
C8 H8C . . 0.9817(106) no
C9 H9 . . 0.9500(64) no
C9 C10 . . 1.3477(92) no
C10 C11 . . 1.4483(82) no
C10 C15 . . 1.4395(88) no
C11 H11 . . 0.9498(67) no
C11 C12 . . 1.3342(106) no
C12 H12 . . 0.9498(58) no
C12 C13 . . 1.4213(94) no
C13 C14 . . 1.4287(81) no
C13 C20 . . 1.3842(104) no
C14 C15 . . 1.4011(88) no
C14 C16 . . 1.4347(87) no
C16 C17 . . 1.4259(70) no
C16 C18 . . 1.3665(90) no
C18 H18 . . 0.9508(62) no
C18 C19 . . 1.4259(94) no
C19 C20 . . 1.3489(111) no
C19 C21 . . 1.5448(139) no
C20 H20 . . 0.9498(74) no
C25 C26 . . 1.4509(63) no
C25 C41 . . 1.3221(83) no
C26 C27 . . 1.3883(85) no
C26 C39 . . 1.4314(71) no
C27 H27 . . 0.9495(58) no
C27 C28 . . 1.4120(78) no
C28 C33 . . 1.4362(92) no
C28 C29 . . 1.5253(274) no
C33 H33 . . 0.9506(58) no
C33 C34 . . 1.3762(102) no
C34 C35 . . 1.3937(91) no
C34 C39 . . 1.4251(70) no
C35 H35 . . 0.9511(59) no
C35 C36 . . 1.3211(106) no
C36 H36 . . 0.9506(66) no
C36 C37 . . 1.4059(83) no
C37 C38 . . 1.3910(79) no
C37 C44 . . 1.3952(101) no
C38 C39 . . 1.3709(85) no
C38 C40 . . 1.4531(69) no
C40 C41 . . 1.4274(75) no
C40 C42 . . 1.3648(85) no
C42 H42 . . 0.9498(54) no
C42 C43 . . 1.4408(91) no
C43 C44 . . 1.3821(92) no
C43 C45 . . 1.4872(133) no
C44 H44 . . 0.9495(66) no
C49 C50 . . 1.3905(82) no
C49 C54 . . 1.3758(75) no
C50 H50 . . 0.9497(54) no
C50 C51 . . 1.3789(75) no
C51 H51 . . 0.9506(59) no
C51 C52 . . 1.4014(74) no
C52 C53 . . 1.3285(83) no
C52 C55 . . 1.5108(67) no
C53 H53 . . 0.9504(54) no
C53 C54 . . 1.4284(76) no
C54 H54 . . 0.9498(61) no
C55 C56 . . 1.4004(67) no
C55 C60 . . 1.3684(79) no
C56 H56 . . 0.9499(50) no
C56 C57 . . 1.3390(66) no
C57 H57 . . 0.9499(45) no
C57 C58 . . 1.3457(70) no
C58 C59 . . 1.3886(65) no
C59 H59 . . 0.9498(51) no
C59 C60 . . 1.3570(69) no
C60 H60 . . 0.9500(49) no
C61 C62 . . 1.4475(58) no
C61 C80 . . 1.3453(55) no
C62 C63 . . 1.4000(68) no
C62 C71 . . 1.3911(61) no
C63 H63 . . 0.9499(46) no
C63 C64 . . 1.3952(77) no
C64 C69 . . 1.4230(73) no
C64 C65 . . 1.5383(159) no
C69 H69 . . 0.9506(55) no
C69 C70 . . 1.3361(80) no
C70 C71 . . 1.4406(76) no
C70 C75 . . 1.4616(70) no
C71 C72 . . 1.4175(69) no
C72 C73 . . 1.4322(66) no
C72 C79 . . 1.4358(69) no
C73 C74 . . 1.4155(80) no
C73 C76 . . 1.3907(81) no
C74 H74 . . 0.9502(53) no
C74 C75 . . 1.3128(81) no
C75 H75 . . 0.9498(55) no
C76 H76 . . 0.9497(56) no
C76 C77 . . 1.3995(82) no
C77 C78 . . 1.4091(74) no
C77 C81 . . 1.5389(115) no
C78 H78 . . 0.9502(54) no
C78 C79 . . 1.3687(80) no
C79 C80 . . 1.4427(65) no
C85 C86 . . 1.4480(65) no
C85 C101 . . 1.3447(54) no
C86 C87 . . 1.4193(81) no
C86 C99 . . 1.3938(74) no
C87 H87 . . 0.9498(56) no
C87 C88 . . 1.3556(76) no
C88 C93 . . 1.4329(83) no
C88 C89 . . 1.5253(111) no
C93 H93 . . 0.9501(55) no
C93 C94 . . 1.3758(81) no
C94 C95 . . 1.4460(79) no
C94 C99 . . 1.3879(73) no
C95 H95 . . 0.9501(53) no
C95 C96 . . 1.3475(81) no
C96 H96 . . 0.9498(55) no
C96 C97 . . 1.4042(76) no
C97 C98 . . 1.4333(79) no
C97 C104 . . 1.3741(81) no
C98 C99 . . 1.4455(80) no
C98 C100 . . 1.3599(71) no
C100 C101 . . 1.4811(72) no
C100 C102 . . 1.4277(80) no
C102 H102 . . 0.9503(55) no
C102 C103 . . 1.3661(87) no
C103 C104 . . 1.3848(84) no
C103 C105 . . 1.5630(119) no
C104 H104 . . 0.9499(62) no
C109 C110 . . 1.4169(70) no
C109 C114 . . 1.3798(71) no
C110 H110 . . 0.9501(53) no
C110 C111 . . 1.3528(76) no
C111 H111 . . 0.9499(55) no
C111 C112 . . 1.3651(80) no
C112 C113 . . 1.3593(80) no
C112 C115 . . 1.5325(80) no
C113 H113 . . 0.9499(53) no
C113 C114 . . 1.4102(75) no
C114 H114 . . 0.9500(52) no
C115 C116 . . 1.3416(80) no
C115 C231 . . 1.359(8) no
C116 H116 . . 0.9501(58) no
C116 C117 . . 1.4215(81) no
C117 H117 . . 0.9502(56) no
C117 C118 . . 1.3836(80) no
C118 C232 . . 1.3779(79) no
C119 C120 . . 1.4787(83) no
C119 C135 . . 1.3182(80) no
C120 C121 . . 1.3936(88) no
C120 C133 . . 1.3751(80) no
C121 H121 . . 0.9494(71) no
C121 C122 . . 1.4063(112) no
C122 C127 . . 1.3742(113) no
C122 C123 . . 1.5489(138) no
C127 H127 . . 0.9505(75) no
C127 C128 . . 1.3619(101) no
C128 C129 . . 1.4008(85) no
C128 C133 . . 1.4591(89) no
C129 H129 . . 0.9497(67) no
C129 C130 . . 1.3490(106) no
C130 H130 . . 0.9502(59) no
C130 C131 . . 1.4589(93) no
C131 C132 . . 1.4019(80) no
C131 C138 . . 1.4077(101) no
C132 C133 . . 1.4371(88) no
C132 C134 . . 1.4109(84) no
C134 C135 . . 1.4568(79) no
C134 C136 . . 1.4094(82) no
C136 H136 . . 0.9494(59) no
C136 C137 . . 1.3526(81) no
C137 C138 . . 1.3989(93) no
C137 C139 . . 1.4964(93) no
C138 H138 . . 0.9488(61) no
C139 C140 . . 1.5040(168) no
C139 C141 . . 1.5573(144) no
C139 C142 . . 1.5515(188) no
C143 C144 . . 1.4473(75) no
C143 C162 . . 1.3702(80) no
C144 C145 . . 1.3950(89) no
C144 C153 . . 1.4033(81) no
C145 H145 . . 0.9502(61) no
C145 C146 . . 1.4019(87) no
C146 C151 . . 1.3620(97) no
C146 C147 . . 1.5174(131) no
C151 H151 . . 0.9498(69) no
C151 C152 . . 1.3673(107) no
C152 C153 . . 1.4511(87) no
C152 C157 . . 1.4192(99) no
C153 C154 . . 1.4350(91) no
C154 C155 . . 1.4034(90) no
C154 C161 . . 1.3937(79) no
C155 C156 . . 1.4278(97) no
C155 C158 . . 1.3501(107) no
C156 H156 . . 0.9492(74) no
C156 C157 . . 1.3194(107) no
C157 H157 . . 0.9508(66) no
C158 H158 . . 0.9492(71) no
C158 C159 . . 1.4071(99) no
C159 C160 . . 1.4245(95) no
C159 C163 . . 1.5252(134) no
C160 H160 . . 0.9501(61) no
C160 C161 . . 1.3946(85) no
C161 C162 . . 1.4246(79) no
C167 C168 . . 1.3639(107) no
C167 C172 . . 1.3485(121) no
C170 C173 . . 1.4926(84) no
C170 C169 . . 1.3502(123) no
C170 C171 . . 1.4045(110) no
C173 C174 . . 1.3531(82) no
C173 C178 . . 1.3491(95) no
C174 H174 . . 0.9501(61) no
C174 C175 . . 1.3832(85) no
C175 H175 . . 0.9496(58) no
C175 C176 . . 1.3249(86) no
C176 C177 . . 1.3584(81) no
C177 H177 . . 0.9499(61) no
C177 C178 . . 1.4208(95) no
C178 H178 . . 0.9499(70) no
C179 C180 . . 1.4393(72) no
C179 C195 . . 1.3481(80) no
C180 C181 . . 1.3811(80) no
C180 C193 . . 1.4172(75) no
C181 H181 . . 0.9493(55) no
C181 C182 . . 1.3874(87) no
C182 C187 . . 1.3589(91) no
C182 C183 . . 1.6300(131) no
C187 H187 . . 0.9499(60) no
C187 C188 . . 1.3711(81) no
C188 C189 . . 1.3941(79) no
C188 C193 . . 1.4466(73) no
C189 H189 . . 0.9501(59) no
C189 C190 . . 1.3675(82) no
C190 H190 . . 0.9503(57) no
C190 C191 . . 1.4131(80) no
C191 C192 . . 1.4184(76) no
C191 C198 . . 1.4277(81) no
C192 C193 . . 1.4142(80) no
C192 C194 . . 1.4008(70) no
C194 C195 . . 1.4578(76) no
C194 C196 . . 1.3853(80) no
C196 H196 . . 0.9497(52) no
C196 C197 . . 1.3969(78) no
C197 C198 . . 1.3924(81) no
C197 C199 . . 1.4977(123) no
C198 H198 . . 0.9496(56) no
C203 C204 . . 1.3945(78) no
C203 C219 . . 1.3829(80) no
C204 C205 . . 1.3982(82) no
C204 C248 . . 1.4172(87) no
C205 H205 . . 0.9497(62) no
C205 C206 . . 1.3994(94) no
C206 C240 . . 1.3985(110) no
C206 C230 . . 1.5412(157) no
C207 C208 . . 1.3488(74) no
C207 C212 . . 1.3726(76) no
C208 H208 . . 0.9502(55) no
C208 C209 . . 1.3928(75) no
C209 H209 . . 0.9502(53) no
C209 C210 . . 1.3450(78) no
C210 C211 . . 1.3879(75) no
C210 C213 . . 1.4825(68) no
C211 H211 . . 0.9501(56) no
C211 C212 . . 1.3879(75) no
C212 H212 . . 0.9504(53) no
C213 C214 . . 1.3768(79) no
C213 C218 . . 1.3738(75) no
C214 H214 . . 0.9493(55) no
C214 C215 . . 1.3786(75) no
C215 H215 . . 0.9508(56) no
C215 C216 . . 1.4195(75) no
C216 C217 . . 1.3752(78) no
C217 H217 . . 0.9494(55) no
C217 C218 . . 1.3604(74) no
C218 H218 . . 0.9491(56) no
C219 C249 . . 1.4420(85) no
C220 H220 . . 0.950(6) no
C220 C221 . . 1.3684(101) no
C220 C249 . . 1.4089(81) no
C221 C222 . . 1.4328(104) no
C221 C223 . . 1.5349(137) no
C222 H222 . . 0.9501(78) no
C222 C245 . . 1.4057(108) no
C231 H231 . . 0.9495(57) no
C231 C232 . . 1.3890(81) no
C232 H232 . . 0.9501(58) no
C240 H240 . . 0.9494(74) no
C240 C241 . . 1.4417(108) no
C241 C243 . . 1.4483(110) no
C241 C248 . . 1.4461(94) no
C243 H243 . . 0.9508(79) no
C243 C244 . . 1.3275(135) no
C244 H244 . . 0.9490(81) no
C244 C245 . . 1.4283(109) no
C245 C247 . . 1.4299(94) no
C247 C248 . . 1.4179(84) no
C247 C249 . . 1.4112(82) no
C21 C22 . . 1.4926(210) no
C21 C23 . . 1.5095(217) no
C21 C24 . . 1.4646(228) no
C22 H22A . . 1.0743(150) no
C22 H22B . . 0.9553(151) no
C22 H22C . . 1.0633(151) no
C23 H23A . . 0.9789(158) no
C23 H23B . . 0.9804(189) no
C23 H23C . . 0.9805(169) no
C24 H24A . . 0.9788(223) no
C24 H24B . . 0.9803(231) no
C24 H24C . . 0.9810(247) no
C29 C30 . . 1.4784(282) no
C29 C31 . . 1.4566(234) no
C29 C32 . . 1.4668(200) no
C30 H30A . . 0.9794(162) no
C30 H30B . . 0.9814(228) no
C30 H30C . . 0.9804(195) no
C31 H31A . . 0.9791(158) no
C31 H31B . . 0.9814(189) no
C31 H31C . . 0.9799(165) no
C32 H32A . . 0.9813(136) no
C32 H32B . . 0.9794(152) no
C32 H32C . . 0.9795(146) no
C45 C46 . . 1.4969(204) no
C45 C47 . . 1.4827(213) no
C45 C48 . . 1.4711(230) no
C46 H46A . . 0.9809(189) no
C46 H46B . . 0.9800(163) no
C46 H46C . . 0.9804(154) no
C47 H47A . . 0.9802(151) no
C47 H47B . . 0.9802(118) no
C47 H47C . . 0.9805(181) no
C48 H48D . . 0.9802(177) no
C48 H48E . . 0.9791(154) no
C48 H48F . . 0.9797(190) no
C65 C66 . . 1.5227(160) no
C65 C67 . . 1.4997(164) no
C65 C68 . . 1.4930(183) no
C66 H66A . . 0.9795(113) no
C66 H66B . . 0.9790(128) no
C66 H66C . . 0.9814(147) no
C67 H67A . . 0.9802(141) no
C67 H67B . . 0.9796(133) no
C67 H67C . . 0.9793(171) no
C68 H68A . . 0.9794(117) no
C68 H68B . . 0.9798(114) no
C68 H68C . . 0.9795(143) no
C81 C82 . . 1.4800(203) no
C81 C83 . . 1.4907(245) no
C81 C84 . . 1.5121(190) no
C82 H82A . . 0.9785(147) no
C82 H82B . . 0.9809(168) no
C82 H82C . . 0.9803(159) no
C83 H83A . . 0.9808(209) no
C83 H83B . . 0.9796(201) no
C83 H83C . . 0.9785(249) no
C84 H84A . . 0.9786(192) no
C84 H84B . . 0.9796(189) no
C84 H84C . . 0.9801(157) no
C89 C90 . . 1.5614(173) no
C89 C91 . . 1.5761(131) no
C89 C92 . . 1.5815(166) no
C90 H90A . . 0.9798(156) no
C90 H90B . . 0.9806(171) no
C90 H90C . . 0.9789(117) no
C91 H91A . . 0.9794(73) no
C91 H91B . . 0.9805(77) no
C91 H91C . . 0.9810(77) no
C92 H92A . . 0.9806(141) no
C92 H92B . . 0.9805(133) no
C92 H92C . . 0.9785(133) no
C105 C106 . . 1.5414(195) no
C105 C107 . . 1.5355(183) no
C105 C108 . . 1.5385(221) no
C106 H10A . . 0.9795(148) no
C106 H10B . . 0.9810(96) no
C106 H10C . . 0.9786(145) no
C107 H10D . . 0.9799(139) no
C107 H10E . . 0.9810(137) no
C107 H10F . . 0.9801(134) no
C108 H10G . . 0.9790(165) no
C108 H10H . . 0.9789(165) no
C108 H10I . . 0.9818(186) no
C123 C124 . . 1.5182(257) no
C123 C125 . . 1.5704(288) no
C123 C126 . . 1.5467(236) no
C124 H12A . . 0.9810(208) no
C124 H12B . . 0.9791(193) no
C124 H12C . . 0.9796(184) no
C125 H12D . . 0.9799(252) no
C125 H12E . . 0.9812(266) no
C125 H12F . . 0.9791(287) no
C126 H12G . . 0.9801(147) no
C126 H12H . . 0.9796(151) no
C126 H12I . . 0.9803(159) no
C140 H14A . . 0.9800(177) no
C140 H14B . . 0.9800(148) no
C140 H14C . . 0.9791(207) no
C141 H14D . . 0.9799(167) no
C141 H14E . . 0.9806(151) no
C141 H14F . . 0.9792(141) no
C142 H14G . . 0.9818(181) no
C142 H14H . . 0.9782(152) no
C142 H14I . . 0.980(17) no
C147 C148 . . 1.5579(160) no
C147 C149 . . 1.5414(160) no
C147 C150 . . 1.5760(161) no
C148 H14J . . 0.9788(112) no
C148 H14K . . 0.9815(112) no
C148 H14L . . 0.9809(114) no
C149 H14M . . 0.9801(165) no
C149 H14N . . 0.9799(114) no
C149 H14O . . 0.9785(138) no
C150 H15A . . 0.9800(136) no
C150 H15B . . 0.9805(119) no
C150 H15C . . 0.9796(131) no
C163 C164 . . 1.5093(208) no
C163 C165 . . 1.5412(282) no
C163 C166 . . 1.4924(187) no
C164 H16A . . 0.9810(154) no
C164 H16B . . 0.9805(148) no
C164 H16C . . 0.9792(150) no
C165 H16D . . 0.9792(223) no
C165 H16E . . 0.9797(231) no
C165 H16F . . 0.9796(232) no
C166 H16G . . 0.9814(134) no
C166 H16H . . 0.9790(114) no
C166 H16I . . 0.9797(140) no
C168 H168 . . 0.9507(76) no
C168 C169 . . 1.3747(131) no
C169 H169 . . 0.9495(79) no
C171 H171 . . 0.9492(108) no
C171 C172 . . 1.4301(151) no
C172 H172 . . 0.9498(95) no
C183 C184 . . 1.5259(187) no
C183 C185 . . 1.5583(208) no
C183 C186 . . 1.5670(192) no
C184 H18A . . 0.9797(155) no
C184 H18B . . 0.9802(123) no
C184 H18C . . 0.9809(188) no
C185 H18D . . 0.9792(123) no
C185 H18E . . 0.9817(150) no
C185 H18F . . 0.9793(133) no
C186 H18G . . 0.9797(138) no
C186 H18H . . 0.9786(155) no
C186 H18I . . 0.9809(171) no
C199 C200 . . 1.5103(169) no
C199 C201 . . 1.5464(238) no
C199 C202 . . 1.5024(272) no
C200 H20A . . 0.9818(115) no
C200 H20B . . 0.9805(100) no
C200 H20C . . 0.9781(110) no
C201 H20D . . 0.9798(205) no
C201 H20E . . 0.9798(208) no
C201 H20F . . 0.9786(230) no
C202 H20G . . 0.9813(153) no
C202 H20H . . 0.9801(212) no
C202 H20I . . 0.9801(199) no
C223 C224 . . 1.5754(189) no
C223 C225 . . 1.5269(213) no
C223 C226 . . 1.5278(186) no
C224 H22D . . 0.9809(163) no
C224 H22E . . 0.9791(142) no
C224 H22F . . 0.9790(179) no
C225 H22G . . 0.9791(146) no
C225 H22H . . 0.9805(151) no
C225 H22I . . 0.9804(148) no
C226 H22J . . 0.9799(153) no
C226 H22K . . 0.9793(176) no
C226 H22L . . 0.9820(177) no
C230 C235 . . 1.5351(228) no
C230 C238 . . 1.5183(226) no
C230 C239 . . 1.5307(195) no
C235 H23D . . 0.9802(185) no
C235 H23E . . 0.9818(186) no
C235 H23F . . 0.9795(154) no
C238 H23G . . 0.9792(185) no
C238 H23H . . 0.979(19) no
C238 H23I . . 0.9813(156) no
C239 H23J . . 0.9797(151) no
C239 H23K . . 0.9814(165) no
C239 H23L . . 0.9800(137) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . 9.62(76) no
N1 C1 C2 C17 . . . . -176.57(87) no
N1 C1 H18 N2 . . . . -1.27(32) no
N1 C1 H18 C18 . . . . 164.14(57) no
N1 C27 H27 C28 . . . . 177.28(47) no
N1 C27 H27 H42 . . . . -7.66(27) no
N1 C27 C44 N2 . . . . -0.45(12) no
N1 C27 C44 C43 . . . . 4.84(42) no
N1 H218 C219 H220 . . . . -32.84(18) no
C1 N1 C27 H27 . . . . 94.65(57) no
C1 N1 C27 C44 . . . . -78.21(48) no
C1 N1 H218 H217 . . . . 169.14(52) no
C1 N1 H218 C219 . . . . -17.85(50) no
C1 C2 C3 C4 . . . . -178.82(52) no
C1 C2 C17 C10 . . . . 171.53(68) no
C1 C2 C17 C16 . . . . 177.24(72) no
N2 H51 C52 H53 . . . . -15.67(123) no
N2 H51 H56 C55 . . . . 118.25(27) no
C2 C1 H18 N2 . . . . 179.55(47) no
C2 C1 H18 C18 . . . . -15.04(52) no
C2 C3 C4 C5 . . . . -177.67(53) no
C2 C3 C4 C9 . . . . 4.30(84) no
N3 H60 C61 C63 . . . . -79.18(40) no
N3 C64 C69 H69 . . . . 179.72(39) no
N3 C64 C69 H74 . . . . 3.09(84) no
N3 C64 H87 N4 . . . . 14.63(10) no
N3 C64 H87 C87 . . . . 72.18(52) no
N3 C88 C93 H93 . . . . -177.73(41) no
N3 C88 C93 H102 . . . . 3.99(28) no
N3 C88 C104 N4 . . . . 1.83(8) no
N3 C88 C104 C103 . . . . 3.95(38) no
C3 C2 C17 C10 . . . . -178.13(98) no
C3 C2 C17 C16 . . . . -172.42(80) no
C3 C4 C5 C6 . . . . 66.90(73) no
C3 C4 C5 C7 . . . . -52.90(76) no
C3 C4 C5 C8 . . . . -177.14(58) no
C3 C4 C9 C10 . . . . -3.45(96) no
C4 C9 C10 C12 . . . . -175.69(77) no
C4 C9 C10 C17 . . . . 0.33(82) no
N4 H111 C112 H113 . . . . 15.63(138) no
N4 H111 H116 C115 . . . . 73.55(18) no
N5 H121 C241 C240 . . . . -136.66(47) no
N5 C122 C127 H127 . . . . -179.69(50) no
N5 C122 C127 H136 . . . . -0.71(41) no
N5 C122 C138 N6 . . . . 3.85(10) no
N5 C122 C138 C137 . . . . -1.74(42) no
N5 C146 C151 H151 . . . . -179.39(47) no
N5 C146 C151 H156 . . . . 1.56(108) no
N5 C146 C174 N6 . . . . 42.16(14) no
N5 C146 C174 C173 . . . . 71.80(39) no
C5 C4 C9 C10 . . . . 178.75(62) no
N6 H174 C171 C172 . . . . -12.81(73) no
N6 H174 H18A C183 . . . . -161.52(46) no
N7 H178 C179 C181 . . . . -88.48(55) no
N7 C182 C187 H187 . . . . -178.12(42) no
N7 C182 C187 H196 . . . . 1.97(36) no
N7 C182 C198 N8 . . . . 0.16(9) no
N7 C182 C198 C197 . . . . 2.27(38) no
N7 C206 C207 C208 . . . . -138.43(43) no
N7 C206 C207 H22A . . . . -42.67(28) no
N7 C206 C222 N8 . . . . 2.09(10) no
N7 C206 C222 H22B . . . . -11.57(10) no
N8 H209 C210 H211 . . . . -11.64(123) no
N8 H209 H214 C213 . . . . -121.33(28) no
N8 C222 H22B H222 . . . . 172.14(74) no
N8 C222 H22B C22 . . . . -152.66(125) no
C9 C4 C5 C6 . . . . -115.29(73) no
C9 C4 C5 C7 . . . . 124.91(70) no
C9 C4 C5 C8 . . . . 0.66(93) no
C9 C10 C12 C13 . . . . 176.34(103) no
C9 C10 C17 C2 . . . . 2.02(44) no
C9 C10 C17 C16 . . . . -171.51(55) no
C10 C12 C13 C15 . . . . -0.20(29) no
C12 C10 C17 C2 . . . . -179.76(40) no
C12 C10 C17 C16 . . . . 6.70(37) no
C12 C13 C15 C16 . . . . -176.37(46) no
C12 C13 C15 C25 . . . . -174.99(36) no
C13 C15 C16 C17 . . . . -172.16(40) no
C13 C15 C16 C18 . . . . 6.81(84) no
C13 C15 C25 H20 . . . . -1.76(19) no
C15 C16 C17 C2 . . . . -3.04(25) no
C15 C16 C17 C10 . . . . 0.21(16) no
C15 C16 C18 H18 . . . . 169.69(59) no
C15 C16 C18 C19 . . . . -10.27(123) no
C16 C15 C25 H20 . . . . -0.38(17) no
C16 C18 H18 C1 . . . . 3.32(43) no
C16 C18 H18 N2 . . . . 11.92(62) no
C16 C18 C19 H20 . . . . 0.64(125) no
C17 C2 C3 C4 . . . . 175.69(59) no
C17 C10 C12 C13 . . . . -0.11(38) no
C17 C16 C18 H18 . . . . -11.55(96) no
C17 C16 C18 C19 . . . . 168.49(58) no
C18 C16 C17 C2 . . . . 177.62(55) no
C18 C16 C17 C10 . . . . -179.14(67) no
C18 C19 H20 C25 . . . . -0.56(65) no
C18 C19 H20 H22C . . . . -117.62(98) no
H18 C1 C2 C3 . . . . -171.12(40) no
H18 C1 C2 C17 . . . . 2.70(35) no
H18 N2 C44 C27 . . . . 149.71(15) no
H18 N2 C44 C43 . . . . -23.50(49) no
H18 N2 H51 C52 . . . . -70.41(17) no
H18 N2 H51 H56 . . . . -89.45(8) no
H18 C18 C19 H20 . . . . -179.32(64) no
C19 C18 H18 C1 . . . . -176.71(75) no
C19 C18 H18 N2 . . . . -168.12(55) no
C19 H20 C25 C15 . . . . 174.46(40) no
C19 H20 H22C C23 . . . . -41.85(43) no
C19 H20 H22C C24 . . . . -86.94(65) no
C19 H20 H22C C29 . . . . 40.55(30) no
C25 C15 C16 C17 . . . . 9.21(25) no
C25 C15 C16 C18 . . . . -171.82(92) no
C25 H20 H22C C23 . . . . -76.37(32) no
C25 H20 H22C C24 . . . . -121.47(59) no
C25 H20 H22C C29 . . . . 6.02(10) no
C27 N1 C1 C2 . . . . -76.76(63) no
C27 N1 C1 H18 . . . . 104.05(45) no
C27 N1 H218 H217 . . . . -23.05(12) no
C27 N1 H218 C219 . . . . 149.96(14) no
C27 H27 C28 H33 . . . . -2.97(103) no
C27 H27 H42 H36 . . . . -3.54(38) no
C27 H27 H42 C42 . . . . -2.22(54) no
H27 C27 C44 N2 . . . . -10.45(58) no
H27 C27 C44 C43 . . . . -5.16(77) no
H27 C28 H33 H35 . . . . 9.29(122) no
H27 C28 H33 H30C . . . . -129.04(124) no
C28 H27 H42 H36 . . . . -0.50(17) no
C28 H27 H42 C42 . . . . 0.82(42) no
C28 H33 H35 H36 . . . . 1.67(21) no
C28 H33 H30C C31 . . . . -54.46(45) no
C28 H33 H30C C32 . . . . -117.61(56) no
C28 H33 H30C C45 . . . . 45.71(29) no
H33 H35 H36 C37 . . . . -5.78(17) no
H33 H35 H36 H42 . . . . -5.57(1) no
H35 H33 H30C C31 . . . . -134.78(36) no
H35 H33 H30C C32 . . . . 162.06(49) no
H35 H33 H30C C45 . . . . -34.61(10) no
H35 H36 C37 C39 . . . . 0.95(28) no
H35 H36 H42 H27 . . . . 2.93(0) no
H35 H36 H42 C42 . . . . -5.08(235) no
H36 C37 C39 C41 . . . . -176.89(27) no
C37 H36 H42 H27 . . . . 3.74(64) no
C37 H36 H42 C42 . . . . -4.28(243) no
C37 C39 C41 C42 . . . . -4.10(25) no
C37 C39 C41 H50 . . . . 47.96(26) no
C39 C41 C42 H42 . . . . -175.71(36) no
C39 C41 C42 C43 . . . . 5.68(94) no
C39 C41 H50 C50 . . . . 153.40(38) no
C41 C42 H42 H27 . . . . 6.90(13) no
C41 C42 H42 H36 . . . . 178.30(246) no
C41 C42 C43 C44 . . . . -1.75(128) no
C41 C42 C43 H44 . . . . -0.70(149) no
C42 C41 H50 C50 . . . . -135.51(37) no
C42 C43 C44 N2 . . . . 0.82(32) no
C42 C43 C44 C27 . . . . -4.55(60) no
C42 C43 H44 C50 . . . . 54.02(65) no
H42 H27 C28 H33 . . . . -7.34(111) no
H42 H36 C37 C39 . . . . -178.30(86) no
H42 C42 C43 C44 . . . . 179.84(58) no
H42 C42 C43 H44 . . . . -179.11(54) no
C43 C42 H42 H27 . . . . -173.86(70) no
C43 C42 H42 H36 . . . . -2.47(191) no
C43 H44 C50 H50 . . . . 164.61(128) no
C43 H44 C50 H46C . . . . 56.35(44) no
C44 N2 H18 C1 . . . . -133.01(23) no
C44 N2 H18 C18 . . . . -146.34(38) no
C44 N2 H51 C52 . . . . -175.49(18) no
C44 N2 H51 H56 . . . . 165.46(8) no
C44 C27 H27 C28 . . . . -171.16(99) no
C44 C27 H27 H42 . . . . 3.89(34) no
C44 C43 H44 C50 . . . . 56.27(72) no
H44 C43 C44 N2 . . . . -177.59(46) no
H44 C43 C44 C27 . . . . 177.04(72) no
H44 C50 H50 C41 . . . . 63.71(105) no
H44 C50 H46C C47 . . . . -70.94(38) no
H44 C50 H46C C48 . . . . -18.12(51) no
H44 C50 H46C C65 . . . . 173.48(12) no
H50 C41 C42 H42 . . . . 64.55(31) no
H50 C41 C42 C43 . . . . -114.06(94) no
H50 C50 H46C C47 . . . . -89.68(52) no
H50 C50 H46C C48 . . . . -36.86(68) no
H50 C50 H46C C65 . . . . 154.74(47) no
H51 N2 H18 C1 . . . . 148.09(21) no
H51 N2 H18 C18 . . . . 134.76(37) no
H51 N2 C44 C27 . . . . -123.39(10) no
H51 N2 C44 C43 . . . . 63.40(47) no
H51 C52 H53 H54 . . . . 14.76(129) no
C52 H51 H56 C55 . . . . 80.65(39) no
C52 H53 H54 C55 . . . . 0.95(21) no
C52 H53 H54 H57 . . . . -73.44(15) no
H53 H54 C55 H56 . . . . -41.77(9) no
H53 H54 H57 C58 . . . . 62.44(12) no
H53 H54 H57 C63 . . . . -34.00(14) no
H54 C55 H56 H51 . . . . -60.80(21) no
H54 H57 C58 H59 . . . . 18.78(107) no
H54 H57 C63 C61 . . . . 150.95(12) no
C55 H54 H57 C58 . . . . -18.45(19) no
C55 H54 H57 C63 . . . . -114.9(2) no
H56 H51 C52 H53 . . . . 123.91(143) no
H57 H54 C55 H56 . . . . -14.60(3) no
H57 C58 H59 H60 . . . . -7.29(108) no
C58 H57 C63 C61 . . . . 55.25(18) no
C58 H59 H60 N3 . . . . -1.25(16) no
C58 H59 H60 C61 . . . . 9.92(14) no
H59 H60 C61 C63 . . . . -112.38(18) no
H60 N3 C64 C69 . . . . -141.31(35) no
H60 N3 C64 H87 . . . . 75.55(11) no
H60 N3 C88 C93 . . . . 95.19(38) no
H60 N3 C88 C104 . . . . 99.27(8) no
H60 C61 C63 H57 . . . . -42.96(8) no
C63 H57 C58 H59 . . . . 150.96(107) no
C64 N3 H60 H59 . . . . -144.25(19) no
C64 N3 H60 C61 . . . . 78.63(39) no
C64 N3 C88 C93 . . . . -144.07(38) no
C64 N3 C88 C104 . . . . -139.99(12) no
C64 C69 H69 C71 . . . . -175.25(128) no
C64 C69 H74 C74 . . . . -4.46(87) no
C64 C69 H74 C75 . . . . -147.64(334) no
C69 C64 H87 N4 . . . . -41.21(53) no
C69 C64 H87 C87 . . . . 16.34(77) no
C69 H69 C71 C72 . . . . -176.36(112) no
C69 H69 C71 H66C . . . . 37.2(9) no
C69 H74 C75 H75 . . . . -148.05(335) no
C69 H74 C75 C87 . . . . 51.99(299) no
H69 C69 H74 C74 . . . . 178.50(76) no
H69 C69 H74 C75 . . . . 35.31(300) no
H69 C71 C72 C74 . . . . 0.71(52) no
H69 C71 H66C C67 . . . . -73.22(27) no
H69 C71 H66C C68 . . . . -24.00(29) no
H69 C71 H66C C81 . . . . 124.86(41) no
C71 C72 C74 H74 . . . . -175.10(94) no
C71 C72 C74 C77 . . . . 179.71(35) no
C72 C71 H66C C67 . . . . 162.17(80) no
C72 C71 H66C C68 . . . . -148.61(80) no
C72 C71 H66C C81 . . . . 0.25(64) no
C72 C74 H74 C69 . . . . 173.17(139) no
C72 C74 H74 C75 . . . . 176.44(137) no
C72 C74 C77 C76 . . . . 178.66(102) no
C74 H74 C75 H75 . . . . 177.83(80) no
C74 H74 C75 C87 . . . . 17.86(59) no
H74 C69 H69 C71 . . . . 3.04(76) no
H74 C74 C77 C76 . . . . 1.30(92) no
H74 C75 H75 C76 . . . . -2.94(34) no
H74 C75 H75 H78 . . . . -7.93(138) no
H74 C75 C87 C85 . . . . -34.45(28) no
H74 C75 C87 H87 . . . . -151.28(42) no
C75 H75 C76 C77 . . . . -3.86(89) no
C75 H75 H78 C80 . . . . -3.39(160) no
C75 C87 H87 N4 . . . . 44.40(22) no
C75 C87 H87 C64 . . . . -12.17(25) no
H75 C75 C87 C85 . . . . 173.76(53) no
H75 C75 C87 H87 . . . . 56.93(61) no
H75 C76 C77 C74 . . . . 1.60(33) no
H75 H78 C80 C85 . . . . -146.30(25) no
H75 H78 C80 H82C . . . . 55.75(10) no
C76 H75 H78 C80 . . . . -176.01(22) no
C77 C74 H74 C69 . . . . 177.17(69) no
C77 C74 H74 C75 . . . . -179.56(68) no
H78 H75 C76 C77 . . . . -1.17(62) no
H78 C80 C85 C87 . . . . 142.17(31) no
H78 C80 H82C C83 . . . . -20.2(4) no
H78 C80 H82C C84 . . . . -59.69(36) no
H78 C80 H82C C89 . . . . -36.38(96) no
C80 C85 C87 C75 . . . . -3.67(27) no
C80 C85 C87 H87 . . . . 44.14(53) no
C85 C80 H82C C83 . . . . -61.87(52) no
C85 C80 H82C C84 . . . . -101.36(49) no
C85 C80 H82C C89 . . . . -78.05(103) no
C85 C87 H87 N4 . . . . -3.10(12) no
C85 C87 H87 C64 . . . . -59.67(48) no
C87 C75 H75 C76 . . . . 155.64(84) no
C87 C75 H75 H78 . . . . 150.65(188) no
H87 N4 C104 C88 . . . . -0.80(6) no
H87 N4 C104 C103 . . . . -178.13(44) no
H87 N4 H111 C112 . . . . -77.51(21) no
H87 N4 H111 H116 . . . . -123.81(9) no
H87 C64 C69 H69 . . . . -150.83(39) no
H87 C64 C69 H74 . . . . 32.54(102) no
C88 N3 H60 H59 . . . . -46.69(10) no
C88 N3 H60 C61 . . . . 176.18(42) no
C88 N3 C64 C69 . . . . 131.47(38) no
C88 N3 C64 H87 . . . . -11.67(8) no
C88 C93 H93 C95 . . . . -178.23(63) no
C88 C93 H102 H96 . . . . 177.95(36) no
C88 C93 H102 C102 . . . . 179.25(73) no
C93 C88 C104 N4 . . . . 176.87(43) no
C93 C88 C104 C103 . . . . 178.99(57) no
C93 H93 C95 H95 . . . . 179.83(51) no
C93 H93 C95 H90C . . . . 61.20(38) no
H93 C93 H102 H96 . . . . 0.70(64) no
H93 C93 H102 C102 . . . . 2.00(88) no
H93 C95 H95 H96 . . . . -178.28(19) no
H93 C95 H90C C91 . . . . -24.14(18) no
H93 C95 H90C C92 . . . . -65.02(31) no
H93 C95 H90C C105 . . . . -147.47(28) no
C95 H95 H96 C97 . . . . -0.43(41) no
C95 H95 H96 H102 . . . . 0.70(38) no
H95 C95 H90C C91 . . . . -79.95(35) no
H95 C95 H90C C92 . . . . -120.84(43) no
H95 C95 H90C C105 . . . . 156.71(46) no
H95 H96 C97 C99 . . . . 0.01(26) no
H95 H96 H102 C93 . . . . 0.66(7) no
H95 H96 H102 C102 . . . . -4.61(252) no
H96 C97 C99 C101 . . . . 179.71(24) no
C97 H96 H102 C93 . . . . 5.12(62) no
C97 H96 H102 C102 . . . . -0.15(259) no
C97 C99 C101 C102 . . . . -1.44(24) no
C97 C99 C101 H110 . . . . 141.65(192) no
C99 C101 C102 H102 . . . . -178.72(36) no
C99 C101 C102 C103 . . . . 1.00(89) no
C99 C101 H110 C110 . . . . -72.41(199) no
C101 C102 H102 C93 . . . . 3.76(42) no
C101 C102 H102 H96 . . . . 177.44(262) no
C101 C102 C103 C104 . . . . 0.84(121) no
C101 C102 C103 H104 . . . . 1.59(145) no
C102 C101 H110 C110 . . . . 70.51(39) no
C102 C103 C104 N4 . . . . -1.38(34) no
C102 C103 C104 C88 . . . . -3.91(65) no
C102 C103 H104 C110 . . . . 32.69(55) no
H102 C93 H93 C95 . . . . -1.36(50) no
H102 H96 C97 C99 . . . . -175.84(81) no
H102 C102 C103 C104 . . . . -179.49(56) no
H102 C102 C103 H104 . . . . -178.74(52) no
C103 C102 H102 C93 . . . . -176.07(103) no
C103 C102 H102 H96 . . . . -2.40(205) no
C103 H104 C110 H110 . . . . -56.64(71) no
C103 H104 C110 H10C . . . . 74.02(65) no
C104 N4 H87 C64 . . . . 147.09(10) no
C104 N4 H87 C87 . . . . 0.13(33) no
C104 N4 H111 C112 . . . . 46.29(21) no
C104 N4 H111 H116 . . . . -0.01(14) no
C104 C88 C93 H93 . . . . 177.06(77) no
C104 C88 C93 H102 . . . . -1.23(20) no
C104 C103 H104 C110 . . . . 34.27(75) no
H104 C103 C104 N4 . . . . 179.69(42) no
H104 C103 C104 C88 . . . . 177.16(72) no
H104 C110 H110 C101 . . . . -35.18(14) no
H104 C110 H10C C107 . . . . -83.80(35) no
H104 C110 H10C C108 . . . . -54.47(29) no
H104 C110 H10C C123 . . . . 179.88(12) no
H110 C101 C102 H102 . . . . 4.48(35) no
H110 C101 C102 C103 . . . . -175.81(84) no
H110 C110 H10C C107 . . . . -21.70(55) no
H110 C110 H10C C108 . . . . 7.63(55) no
H110 C110 H10C C123 . . . . -118.01(48) no
H111 N4 H87 C64 . . . . -77.11(13) no
H111 N4 H87 C87 . . . . 135.93(34) no
H111 N4 C104 C88 . . . . -144.86(12) no
H111 N4 C104 C103 . . . . 37.81(45) no
H111 C112 H113 H114 . . . . -17.31(146) no
C112 H111 H116 C115 . . . . 27.72(25) no
C112 H113 H114 C115 . . . . -3.25(24) no
C112 H113 H114 H117 . . . . -28.02(17) no
H113 H114 C115 H116 . . . . -139.07(34) no
H113 H114 H117 C118 . . . . 16.60(17) no
H113 H114 H117 C240 . . . . 120.45(3) no
H114 C115 H116 H111 . . . . -55.61(13) no
H114 H117 C118 C120 . . . . -142.70(14) no
H114 H117 C240 C241 . . . . -53.40(44) no
C115 H114 H117 C118 . . . . -43.15(38) no
C115 H114 H117 C240 . . . . 60.70(35) no
H116 H111 C112 H113 . . . . 157.66(149) no
H117 H114 C115 H116 . . . . -40.85(22) no
H117 C118 C120 H121 . . . . 104.03(22) no
H117 C240 C241 H121 . . . . -3.39(1) no
C118 H117 C240 C241 . . . . 18.98(47) no
C118 C120 H121 N5 . . . . 26.05(17) no
C118 C120 H121 C241 . . . . -22.69(16) no
C120 H121 C241 C240 . . . . -47.03(47) no
H121 N5 C122 C127 . . . . 176.01(83) no
H121 N5 C122 C138 . . . . 176.19(39) no
H121 N5 C146 C151 . . . . -158.84(47) no
H121 N5 C146 C174 . . . . 132.74(18) no
C122 N5 H121 C120 . . . . -2.70(41) no
C122 N5 H121 C241 . . . . 61.32(38) no
C122 N5 C146 C151 . . . . -146.38(47) no
C122 N5 C146 C174 . . . . 145.21(21) no
C122 C127 H127 C129 . . . . -178.97(84) no
C122 C127 H136 H130 . . . . 179.0(5) no
C122 C127 H136 C136 . . . . 173.77(82) no
C127 C122 C138 N6 . . . . -176.36(59) no
C127 C122 C138 C137 . . . . 178.05(71) no
C127 H127 C129 H129 . . . . 177.08(62) no
C127 H127 C129 H12C . . . . -19.00(48) no
H127 C127 H136 H130 . . . . -2.68(82) no
H127 C127 H136 C136 . . . . -7.91(102) no
H127 C129 H129 H130 . . . . 177.52(21) no
H127 C129 H12C C125 . . . . 39.01(50) no
H127 C129 H12C C126 . . . . -14.57(40) no
H127 C129 H12C C140 . . . . 162.82(28) no
C129 H129 H130 C131 . . . . 2.32(48) no
C129 H129 H130 H136 . . . . 1.30(45) no
H129 C129 H12C C125 . . . . 54.49(63) no
H129 C129 H12C C126 . . . . 0.91(54) no
H129 C129 H12C C140 . . . . 178.30(52) no
H129 H130 C131 C133 . . . . -2.13(28) no
H129 H130 H136 C127 . . . . -1.38(9) no
H129 H130 H136 C136 . . . . 20.01(257) no
H130 C131 C133 C135 . . . . 176.74(27) no
C131 H130 H136 C127 . . . . -5.57(70) no
C131 H130 H136 C136 . . . . 15.83(266) no
C131 C133 C135 C136 . . . . 5.28(27) no
C131 C133 C135 C144 . . . . 147.20(23) no
C133 C135 C136 H136 . . . . 172.45(39) no
C133 C135 C136 C137 . . . . -11.85(98) no
C133 C135 C144 C143 . . . . 122.15(89) no
C135 C136 H136 C127 . . . . -9.56(44) no
C135 C136 H136 H130 . . . . -163.95(268) no
C135 C136 C137 C138 . . . . 7.6(13) no
C135 C136 C137 H138 . . . . 6.91(152) no
C136 C135 C144 C143 . . . . -121.82(93) no
C136 C137 C138 N6 . . . . -4.96(35) no
C136 C137 C138 C122 . . . . 1.74(68) no
C136 C137 H138 C143 . . . . 9.64(59) no
H136 C127 H127 C129 . . . . 2.94(63) no
H136 H130 C131 C133 . . . . 173.94(90) no
H136 C136 C137 C138 . . . . -177.30(58) no
H136 C136 C137 H138 . . . . -178.00(53) no
C137 C136 H136 C127 . . . . 172.82(106) no
C137 C136 H136 H130 . . . . 18.43(213) no
C137 H138 C143 C144 . . . . 102.67(57) no
C137 H138 C143 H145 . . . . 167.37(35) no
C138 N6 C174 C146 . . . . -147.33(16) no
C138 N6 C174 C173 . . . . 73.62(48) no
C138 N6 H174 C171 . . . . 45.60(32) no
C138 N6 H174 H18A . . . . -1.70(11) no
C138 C122 C127 H127 . . . . -179.91(99) no
C138 C122 C127 H136 . . . . -0.93(27) no
C138 C137 H138 C143 . . . . 8.12(69) no
H138 C137 C138 N6 . . . . 173.98(49) no
H138 C137 C138 C122 . . . . -179.32(83) no
H138 C143 C144 C135 . . . . 6.81(47) no
H138 C143 H145 C141 . . . . -27.35(18) no
H138 C143 H145 C142 . . . . -4.87(17) no
H138 C143 H145 C147 . . . . -134.64(36) no
C144 C135 C136 H136 . . . . 48.21(53) no
C144 C135 C136 C137 . . . . -136.09(87) no
C144 C143 H145 C141 . . . . 102.92(41) no
C144 C143 H145 C142 . . . . 125.40(43) no
C144 C143 H145 C147 . . . . -4.37(52) no
H145 C143 C144 C135 . . . . -88.98(83) no
C146 N5 H121 C120 . . . . 137.26(22) no
C146 N5 H121 C241 . . . . -158.72(18) no
C146 N5 C122 C127 . . . . 133.68(54) no
C146 N5 C122 C138 . . . . 133.86(14) no
C146 C151 H151 C153 . . . . 178.77(162) no
C146 C151 H156 C156 . . . . -0.03(111) no
C146 C151 H156 C157 . . . . 171.78(354) no
C151 C146 C174 N6 . . . . -80.46(41) no
C151 C146 C174 C173 . . . . -50.83(55) no
C151 H151 C153 C154 . . . . 177.52(137) no
C151 H151 C153 H14L . . . . 35.35(115) no
C151 H156 C157 H157 . . . . 174.00(352) no
C151 H156 C157 C173 . . . . 18.43(311) no
H151 C151 H156 C156 . . . . -179.18(95) no
H151 C151 H156 C157 . . . . -7.37(299) no
H151 C153 C154 C156 . . . . 0.11(60) no
H151 C153 H14L C149 . . . . -97.77(32) no
H151 C153 H14L C150 . . . . -47.81(24) no
H151 C153 H14L C163 . . . . 111.42(41) no
C153 C154 C156 H156 . . . . 177.46(110) no
C153 C154 C156 C159 . . . . -177.17(42) no
C154 C153 H14L C149 . . . . 151.07(91) no
C154 C153 H14L C150 . . . . -158.97(90) no
C154 C153 H14L C163 . . . . 0.26(75) no
C154 C156 H156 C151 . . . . -176.71(168) no
C154 C156 H156 C157 . . . . -177.65(162) no
C154 C156 C159 C158 . . . . -175.38(127) no
C156 H156 C157 H157 . . . . -178.58(98) no
C156 H156 C157 C173 . . . . 25.84(74) no
H156 C151 H151 C153 . . . . -1.71(97) no
H156 C156 C159 C158 . . . . 1.78(113) no
H156 C157 H157 C158 . . . . 2.92(42) no
H156 C157 H157 H160 . . . . 9.99(180) no
H156 C157 C173 C167 . . . . -107.18(28) no
H156 C157 C173 C174 . . . . 139.67(45) no
C157 H157 C158 C159 . . . . 6.68(111) no
C157 H157 H160 C162 . . . . 5.86(207) no
C157 C173 C174 N6 . . . . 35.61(19) no
C157 C173 C174 C146 . . . . 15.14(13) no
H157 C157 C173 C167 . . . . 156.70(111) no
H157 C157 C173 C174 . . . . 43.55(116) no
H157 C158 C159 C156 . . . . -1.82(42) no
H157 H160 C162 C167 . . . . -153.58(20) no
H157 H160 C162 H16C . . . . -92.15(21) no
C158 H157 H160 C162 . . . . 175.55(27) no
C159 C156 H156 C151 . . . . 179.22(86) no
C159 C156 H156 C157 . . . . 178.28(83) no
H160 H157 C158 C159 . . . . 3.04(77) no
H160 C162 C167 C173 . . . . 93.71(45) no
H160 C162 H16C C165 . . . . 75.94(48) no
H160 C162 H16C C166 . . . . 26.13(34) no
H160 C162 H16C C168 . . . . -142.54(34) no
C162 C167 C173 C157 . . . . -12.22(36) no
C162 C167 C173 C174 . . . . 73.84(69) no
C167 C162 H16C C165 . . . . -170.22(45) no
C167 C162 H16C C166 . . . . 139.97(31) no
C167 C162 H16C C168 . . . . -28.70(23) no
C167 C173 C174 N6 . . . . -0.24(10) no
C167 C173 C174 C146 . . . . -20.72(25) no
C173 C157 H157 C158 . . . . 97.65(123) no
C173 C157 H157 H160 . . . . 104.72(246) no
C174 N6 C138 C122 . . . . 100.60(12) no
C174 N6 C138 C137 . . . . -86.49(47) no
C174 N6 H174 C171 . . . . -30.31(48) no
C174 N6 H174 H18A . . . . -77.61(37) no
C174 C146 C151 H151 . . . . -148.20(56) no
C174 C146 C151 H156 . . . . 32.75(91) no
H174 N6 C138 C122 . . . . 92.33(11) no
H174 N6 C138 C137 . . . . -94.76(47) no
H174 N6 C174 C146 . . . . -40.60(39) no
H174 N6 C174 C173 . . . . -179.65(76) no
H174 C171 C172 C175 . . . . 7.99(81) no
C175 H175 C176 H177 . . . . 10.07(150) no
C175 H175 C181 C179 . . . . 84.61(43) no
C175 C183 H18A H174 . . . . -25.80(16) no
H175 C175 C172 C171 . . . . -143.09(169) no
H175 C175 C183 H18A . . . . 146.86(63) no
H175 C176 H177 H178 . . . . -15.61(161) no
C176 H175 C181 C179 . . . . 59.95(24) no
C176 H177 H178 N7 . . . . -3.9(2) no
C176 H177 H178 C179 . . . . 3.91(19) no
H177 H178 C179 C181 . . . . -113.71(22) no
H178 N7 C182 C187 . . . . -148.58(46) no
H178 N7 C182 C198 . . . . -145.31(12) no
H178 N7 C206 C207 . . . . 83.44(19) no
H178 N7 C206 C222 . . . . 104.57(10) no
H178 C179 C181 H175 . . . . -47.30(8) no
C181 H175 C176 H177 . . . . 149.38(160) no
C182 N7 H178 H177 . . . . -138.75(21) no
C182 N7 H178 C179 . . . . 73.24(52) no
C182 N7 C206 C207 . . . . -158.79(26) no
C182 N7 C206 C222 . . . . -137.65(14) no
C182 C187 H187 C189 . . . . 179.39(73) no
C182 C187 H196 H190 . . . . 178.04(43) no
C182 C187 H196 C196 . . . . 170.85(75) no
C187 C182 C198 N8 . . . . 176.41(50) no
C187 C182 C198 C197 . . . . 178.52(61) no
C187 H187 C189 H189 . . . . -173.80(54) no
C187 H187 C189 H18C . . . . -13.77(41) no
H187 C187 H196 H190 . . . . -1.81(69) no
H187 C187 H196 C196 . . . . -9.00(91) no
H187 C189 H189 H190 . . . . -173.26(20) no
H187 C189 H18C C185 . . . . -32.68(38) no
H187 C189 H18C C186 . . . . 23.59(31) no
H187 C189 H18C C199 . . . . 168.27(27) no
C189 H189 H190 C191 . . . . -4.19(43) no
C189 H189 H190 H196 . . . . -7.00(41) no
H189 C189 H18C C185 . . . . -13.48(50) no
H189 C189 H18C C186 . . . . 42.80(46) no
H189 C189 H18C C199 . . . . -172.53(48) no
H189 H190 C191 C193 . . . . 4.39(26) no
H189 H190 H196 C187 . . . . 5.67(8) no
H189 H190 H196 C196 . . . . 32.16(217) no
H190 C191 C193 C195 . . . . 179.33(25) no
C191 H190 H196 C187 . . . . -5.02(59) no
C191 H190 H196 C196 . . . . 21.47(224) no
C191 C193 C195 C196 . . . . 2.03(25) no
C191 C193 C195 C205 . . . . 151.82(20) no
C193 C195 C196 H196 . . . . 174.00(36) no
C193 C195 C196 C197 . . . . -11.02(93) no
C193 C195 C205 C204 . . . . -151.82(48) no
C195 C196 H196 C187 . . . . -7.97(42) no
C195 C196 H196 H190 . . . . -155.66(225) no
C195 C196 C197 C198 . . . . 11.62(120) no
C195 C196 C197 H198 . . . . 13.22(139) no
C196 C195 C205 C204 . . . . -53.83(63) no
C196 C197 C198 N8 . . . . -1.18(31) no
C196 C197 C198 C182 . . . . -3.68(60) no
C196 C197 H198 C204 . . . . 16.54(54) no
H196 C187 H187 C189 . . . . -0.78(54) no
H196 H190 C191 C193 . . . . 174.39(78) no
H196 C196 C197 C198 . . . . -174.07(53) no
H196 C196 C197 H198 . . . . -172.48(48) no
C197 C196 H196 C187 . . . . 174.68(98) no
C197 C196 H196 H190 . . . . 26.99(179) no
C197 H198 C204 C205 . . . . -161.86(50) no
C197 H198 C204 H20C . . . . 40.03(25) no
C198 N8 H209 C210 . . . . -19.62(20) no
C198 N8 H209 H214 . . . . 3.03(14) no
C198 N8 C222 C206 . . . . 117.98(14) no
C198 N8 C222 H22B . . . . -85.45(14) no
C198 C182 C187 H187 . . . . 177.82(83) no
C198 C182 C187 H196 . . . . -2.09(23) no
C198 C197 H198 C204 . . . . 20.04(59) no
H198 C197 C198 N8 . . . . -178.70(42) no
H198 C197 C198 C182 . . . . 178.80(72) no
H198 C204 C205 C195 . . . . 22.26(14) no
H198 C204 H20C C201 . . . . -108.07(40) no
H198 C204 H20C C202 . . . . -160.90(55) no
H198 C204 H20C C223 . . . . -166.14(14) no
C205 C195 C196 H196 . . . . 73.95(55) no
C205 C195 C196 C197 . . . . -111.07(90) no
C205 C204 H20C C201 . . . . -133.34(62) no
C205 C204 H20C C202 . . . . 173.83(73) no
C205 C204 H20C C223 . . . . 168.59(51) no
C206 N7 H178 H177 . . . . -44.24(13) no
C206 N7 H178 C179 . . . . 167.74(56) no
C206 N7 C182 C187 . . . . 129.53(49) no
C206 N7 C182 C198 . . . . 132.80(14) no
C206 C207 C208 C209 . . . . 156.10(52) no
C206 C207 H22A H244 . . . . -141.41(33) no
C206 C207 H22A C22 . . . . 152.88(98) no
C206 C222 H22B H222 . . . . -167.21(70) no
C206 C222 H22B C22 . . . . -132.01(125) no
C207 C206 C222 N8 . . . . 12.62(8) no
C207 C206 C222 H22B . . . . -1.04(7) no
C207 C208 C209 H243 . . . . 175.17(88) no
C207 C208 C209 H23F . . . . -121.23(69) no
C208 C207 H22A H244 . . . . -48.41(30) no
C208 C207 H22A C22 . . . . -114.12(101) no
C208 C209 H243 H244 . . . . -99.33(54) no
C208 C209 H23F C238 . . . . 21.79(57) no
C208 C209 H23F C239 . . . . -28.22(54) no
C209 H243 H244 C245 . . . . 22.46(21) no
C209 H243 H244 H22A . . . . 8.70(4) no
H209 N8 C198 C182 . . . . 131.20(15) no
H209 N8 C198 C197 . . . . -46.17(45) no
H209 N8 C222 C206 . . . . -109.12(10) no
H209 N8 C222 H22B . . . . 47.45(9) no
H209 C210 H211 H212 . . . . 11.60(129) no
C210 H209 H214 C213 . . . . -76.51(41) no
C210 H211 H212 C213 . . . . 1.67(21) no
C210 H211 H212 H215 . . . . 70.67(15) no
H211 H212 C213 H214 . . . . 55.34(13) no
H211 H212 H215 C216 . . . . -57.29(14) no
H211 H212 H215 H220 . . . . -147.44(1) no
H212 C213 H214 H209 . . . . 62.84(22) no
H212 H215 C216 H217 . . . . -15.75(113) no
H212 H215 H220 C219 . . . . 44.07(12) no
C213 H212 H215 C216 . . . . 19.96(21) no
C213 H212 H215 H220 . . . . -70.19(16) no
H214 H209 C210 H211 . . . . -143.49(149) no
H215 H212 C213 H214 . . . . 17.95(4) no
H215 C216 H217 H218 . . . . 0.81(114) no
C216 H215 H220 C219 . . . . -46.90(19) no
C216 H217 H218 N1 . . . . -0.50(18) no
C216 H217 H218 C219 . . . . -20.78(25) no
H217 H218 C219 H220 . . . . -18.42(31) no
H218 N1 C1 C2 . . . . 84.74(58) no
H218 N1 C1 H18 . . . . -94.45(45) no
H218 N1 C27 H27 . . . . -73.73(32) no
H218 N1 C27 C44 . . . . 113.40(9) no
H218 C219 H220 H215 . . . . 19.89(6) no
H220 H215 C216 H217 . . . . 14.22(113) no
C222 N8 C198 C182 . . . . -122.46(15) no
C222 N8 C198 C197 . . . . 60.16(44) no
C222 N8 H209 C210 . . . . -141.61(19) no
C222 N8 H209 H214 . . . . -118.97(9) no
C222 C206 C207 C208 . . . . 68.14(33) no
C222 C206 C207 H22A . . . . 163.90(23) no
H222 H231 C232 C21 . . . . -68.77(21) no
H222 H231 H22F C225 . . . . 36.52(38) no
H222 H231 H22F C226 . . . . 46.34(27) no
H222 H231 H22F C230 . . . . -39.74(9) no
H231 H222 H22B C222 . . . . 34.48(63) no
H231 H222 H22B C22 . . . . -109.03(128) no
H231 C232 C21 C248 . . . . 97.13(26) no
H231 C232 C21 C22 . . . . 16.74(101) no
C232 H231 H22F C225 . . . . 34.35(41) no
C232 H231 H22F C226 . . . . 44.17(32) no
C232 H231 H22F C230 . . . . -41.92(19) no
C232 C21 C22 H22A . . . . 3.52(71) no
C232 C21 C22 H22B . . . . -125.36(184) no
C240 H117 C118 C120 . . . . 120.66(14) no
H243 C209 H23F C238 . . . . 74.19(37) no
H243 C209 H23F C239 . . . . 24.18(32) no
H243 H244 C245 C248 . . . . 4.09(33) no
H243 H244 H22A C207 . . . . 32.87(17) no
H243 H244 H22A C22 . . . . 152.20(92) no
H244 C245 C248 C21 . . . . -165.84(31) no
C245 H244 H22A C207 . . . . -24.83(75) no
C245 H244 H22A C22 . . . . 94.50(117) no
C245 C248 C21 C232 . . . . 151.69(24) no
C245 C248 C21 C22 . . . . -149.63(94) no
C248 C21 C22 H22A . . . . -59.16(113) no
C248 C21 C22 H22B . . . . 171.96(182) no
C21 C22 H22A C207 . . . . 104.98(125) no
C21 C22 H22A H244 . . . . 95.28(130) no
C21 C22 H22B C222 . . . . -160.66(209) no
C21 C22 H22B H222 . . . . -158.81(214) no
H22A C207 C208 C209 . . . . 1.40(54) no
H22A H244 C245 C248 . . . . 129.66(90) no
H22A C22 H22B C222 . . . . 63.96(102) no
H22A C22 H22B H222 . . . . 65.80(107) no
H22B H222 H231 C232 . . . . 149.24(17) no
H22B H222 H231 H22F . . . . -28.62(0) no
H22B C22 H22A C207 . . . . -119.31(98) no
H22B C22 H22A H244 . . . . -129.01(91) no
H22C H20 C25 C15 . . . . -140.01(15) no
H30C H33 H35 H36 . . . . 51.23(1) no
H46C C50 H50 C41 . . . . 122.17(21) no
H66C C71 C72 C74 . . . . 100.7(7) no
H82C C80 C85 C87 . . . . 167.21(28) no
H90C C95 H95 H96 . . . . -152.68(22) no
H10C C110 H110 C101 . . . . -57.89(29) no
H12C C129 H129 H130 . . . . 167.98(37) no
H14L C153 C154 C156 . . . . 81.72(83) no
H16C C162 C167 C173 . . . . 81.45(43) no
C171 H174 H18A C183 . . . . 175.75(48) no
C172 C175 H175 C176 . . . . 165.91(101) no
C172 C175 H175 C181 . . . . 119.77(45) no
C172 C175 C183 H18A . . . . 14.76(46) no
C183 C175 H175 C176 . . . . 74.67(65) no
C183 C175 H175 C181 . . . . 28.54(23) no
C183 C175 C172 C171 . . . . -76.02(160) no
H18A H174 C171 C172 . . . . 127.60(89) no
H18C C189 H189 H190 . . . . 174.94(33) no
H20C C204 C205 C195 . . . . 27.95(18) no
H22F H231 C232 C21 . . . . -68.24(20) no
H23F C209 H243 H244 . . . . -175.72(2) no
