#------------------------------------------------------------------------------
#$Date: 2024-09-28 00:09:18 +0200 (Sat 28 de Sep de 2024) $
#$Revision: 294925 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/27/1572706.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_1572706
loop_
_publ_author_name
'Jin, Ke'
'Xiao, Zuo'
'Xie, Huidong'
'Shen, Xingxing'
'Wang, Jizheng'
'Chen, Xiangyu'
'Wang, Zhijie'
'Zhao, Zujin'
'Yan, Keyou'
'Ding, Yong'
'Ding, Liming'
_publ_section_title
;
 Tether-entangled conjugated helices
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC04796F
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C58 H62 N4 O4), 3(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C119 H140 N8 O13'
_chemical_formula_weight         1890.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-05-11 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.064(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8368(13)
_cell_length_b                   22.1444(19)
_cell_length_c                   17.5091(16)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      55.130
_cell_measurement_theta_min      2.337
_cell_volume                     5039.3(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            81774
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.740
_diffrn_reflns_theta_min         2.337
_diffrn_source_current           2.86
_diffrn_source_power             0.19994259999999997
_diffrn_source_voltage           69.91
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0807 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.8648.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 5798 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1334
_refine_ls_number_reflns         22039
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1056P)²+0.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1908
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                15937
_reflns_number_total             22039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04796f2.cif
_cod_data_source_block           221014_zxl_c8_5_0m
_cod_database_code               1572706
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.909
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H10D,H10E,H10F,H10G} of C101, {H10H,H10I,H10J,H10K} of
  C105, {H10L,H10M,H10N,H10O} of C108, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H11O,H11P,H11Q,H1} of C119, All O(H) groups, All O(H,
  H) groups
2. Restrained distances
 O10-H1
 0.87 with sigma of 0.02
 H1-H12
 2.15 with sigma of 0.001
 C108-C107 \\sim C108-C1A
 with sigma of 0.02
 C105-C107 \\sim C105-C1A
 with sigma of 0.04
 C105-C106 \\sim C105-C121
 with sigma of 0.02
 C106-C107 \\sim C121-C1A
 with sigma of 0.02
 C108-C106 \\sim C108-C121
 with sigma of 0.04
 C102-C104 \\sim C1C-C120
 with sigma of 0.04
 C101-C102 \\sim C101-C1C
 with sigma of 0.02
 C101-C103 \\sim C101-C1B
 with sigma of 0.04
 C105-C104 \\sim C105-C120
 with sigma of 0.02
 C102-C103 \\sim C1C-C1B
 with sigma of 0.02
 C105-C103 \\sim C105-C1B
 with sigma of 0.04
 C103-C104 \\sim C1B-C120
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C105 \\sim C106 \\sim C107 \\sim C1A \\sim C121: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C1B \\sim C1C \\sim C120: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(H10F)=Sof(H10G)=Sof(H10J)=Sof(H10K)=Sof(H10N)=Sof(H10O)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(C121)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(H10D)=Sof(H10E)=Sof(H10H)=Sof(H10I)=Sof(H10L)=Sof(H10M)=Sof(C102)=
 Sof(H10R)=Sof(H10S)=Sof(C103)=Sof(H10T)=Sof(H10U)=Sof(C104)=Sof(H10V)=
 Sof(H10W)=Sof(C106)=Sof(H10X)=Sof(H10Y)=Sof(C107)=Sof(H10Z)=Sof(H)=FVAR(1)
5.a Free rotating group:
 O9(H9A,H9B), O10(HA)
5.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
  C57(H57A,H57B), C58(H58A,H58B), C101(H10D,H10E), C101(H10F,H10G), C105(H10H,
 H10I), C105(H10J,H10K), C108(H10L,H10M), C108(H10N,H10O), C109(H10P,H10Q),
 C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,H11H), C114(H11I,
 H11J), C115(H11K,H11L), C116(H11M,H11N), C102(H10R,H10S), C103(H10T,H10U),
 C104(H10V,H10W), C106(H10X,H10Y), C107(H10Z,H), C1A(H1AA,H1AB), C1B(H1BA,H1BB),
  C1C(H1CA,H1CB), C120(H12A,H12B), C121(H12C,H12D)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C14(H14), C17(H17), C21(H21), C24(H24), C28(H28),
 C31(H31), C35(H35), C37(H37), C38(H38), C64(H64), C65(H65), C68(H68), C72(H72),
  C75(H75), C79(H79), C82(H82), C86(H86), C89(H89), C93(H93), C95(H95), C96(H96)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C100(H10A,H10B,H10C), C119(H11O,H11P,H11Q), C117(H11R,H11S,H11T), C118(H11U,
 H11V,H11W)
5.e Idealised tetrahedral OH refined as rotating group:
 O13(H13), O11(H11), O12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4436(3) 0.45532(15) 1.16835(19) 0.0345(8) Uani 1 1 d . . . . .
O2 O 0.6435(3) 0.16946(14) 0.8445(2) 0.0306(7) Uani 1 1 d . . . . .
O3 O 0.0888(3) 0.20160(16) 0.7574(2) 0.0350(8) Uani 1 1 d . . . . .
O4 O 0.2995(3) -0.08887(16) 0.4433(2) 0.0445(9) Uani 1 1 d . . . . .
O5 O 0.3696(3) 0.59016(19) 0.9357(2) 0.0537(11) Uani 1 1 d . . . . .
O6 O 0.1182(3) 0.27328(16) 0.5470(2) 0.0396(8) Uani 1 1 d . . . . .
O7 O 0.6774(3) 0.30681(14) 0.7296(2) 0.0338(8) Uani 1 1 d . . . . .
O8 O 0.4063(3) 0.01581(16) 0.3005(2) 0.0379(8) Uani 1 1 d . . . . .
O13 O 0.0691(6) 0.2793(4) 0.8728(5) 0.133(3) Uani 1 1 d . . . . .
H13 H 0.091210 0.255283 0.845477 0.199 Uiso 1 1 calc R U . . .
N1 N 0.4251(3) 0.38793(17) 1.0663(2) 0.0261(8) Uani 1 1 d . . . . .
N2 N 0.6205(3) 0.26114(16) 0.8951(2) 0.0241(8) Uani 1 1 d . . . . .
N3 N 0.1082(3) 0.15004(17) 0.6515(2) 0.0259(8) Uani 1 1 d . . . . .
N4 N 0.3191(3) -0.01070(18) 0.5326(2) 0.0296(9) Uani 1 1 d . . . . .
N5 N 0.3693(3) 0.50905(19) 0.8561(2) 0.0362(10) Uani 1 1 d . . . . .
N6 N 0.1469(3) 0.32984(19) 0.6616(2) 0.0313(9) Uani 1 1 d . . . . .
N7 N 0.6477(3) 0.21940(15) 0.6583(2) 0.0257(8) Uani 1 1 d . . . . .
N8 N 0.4097(3) 0.08705(17) 0.3950(2) 0.0261(8) Uani 1 1 d . . . . .
C1 C 0.7236(4) 0.5902(2) 0.9860(3) 0.0301(10) Uani 1 1 d . . . . .
C2 C 0.8287(5) 0.5989(3) 1.0537(4) 0.0579(17) Uani 1 1 d . . . . .
H2A H 0.871121 0.626354 1.034706 0.087 Uiso 1 1 calc R U . . .
H2B H 0.863451 0.559749 1.067634 0.087 Uiso 1 1 calc R U . . .
H2C H 0.818389 0.616039 1.101966 0.087 Uiso 1 1 calc R U . . .
C3 C 0.6706(5) 0.6522(2) 0.9632(4) 0.0447(14) Uani 1 1 d . . . . .
H3A H 0.713167 0.678589 0.942776 0.067 Uiso 1 1 calc R U . . .
H3B H 0.662001 0.670571 1.011419 0.067 Uiso 1 1 calc R U . . .
H3C H 0.603042 0.646898 0.920988 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7394(5) 0.5653(2) 0.9092(4) 0.0437(13) Uani 1 1 d . . . . .
H4A H 0.672285 0.559228 0.866644 0.066 Uiso 1 1 calc R U . . .
H4B H 0.776036 0.526709 0.921815 0.066 Uiso 1 1 calc R U . . .
H4C H 0.779797 0.594175 0.890191 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6585(4) 0.54909(19) 1.0171(3) 0.0264(10) Uani 1 1 d . . . . .
C6 C 0.6206(4) 0.5706(2) 1.0779(3) 0.0304(10) Uani 1 1 d . . . . .
H6 H 0.638684 0.610014 1.099369 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5581(4) 0.5353(2) 1.1062(3) 0.0312(11) Uani 1 1 d . . . . .
H7 H 0.533296 0.550845 1.146607 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5308(4) 0.47664(19) 1.0760(3) 0.0255(10) Uani 1 1 d . . . . .
C9 C 0.5707(3) 0.45350(18) 1.0185(3) 0.0223(9) Uani 1 1 d . . . . .
C10 C 0.6334(4) 0.49041(19) 0.9900(3) 0.0240(9) Uani 1 1 d . . . . .
H10 H 0.659560 0.474623 0.950512 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5388(3) 0.39306(18) 0.9871(2) 0.0225(9) Uani 1 1 d . . . . .
C12 C 0.4562(3) 0.36617(18) 1.0024(3) 0.0223(9) Uani 1 1 d . . . . .
C13 C 0.4646(4) 0.44071(19) 1.1075(3) 0.0274(10) Uani 1 1 d . . . . .
C14 C 0.4076(4) 0.31644(19) 0.9558(2) 0.0225(9) Uani 1 1 d . . . . .
H14 H 0.341897 0.303850 0.955645 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4554(3) 0.28543(18) 0.9095(3) 0.0215(9) Uani 1 1 d . . . . .
C16 C 0.5567(4) 0.30249(19) 0.9159(3) 0.0223(9) Uani 1 1 d . . . . .
C17 C 0.5902(4) 0.35965(18) 0.9451(3) 0.0226(9) Uani 1 1 d . . . . .
H17 H 0.648907 0.376368 0.936503 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5847(3) 0.20798(18) 0.8553(3) 0.0226(9) Uani 1 1 d . . . . .
C19 C 0.4718(3) 0.19999(18) 0.8250(2) 0.0209(9) Uani 1 1 d . . . . .
C20 C 0.4073(3) 0.23567(18) 0.8540(2) 0.0213(9) Uani 1 1 d . . . . .
C21 C 0.3022(3) 0.22668(18) 0.8224(3) 0.0217(9) Uani 1 1 d . . . . .
H21 H 0.258662 0.248410 0.844369 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2592(3) 0.18636(18) 0.7589(3) 0.0216(9) Uani 1 1 d . . . . .
C23 C 0.3237(3) 0.15117(18) 0.7286(2) 0.0206(9) Uani 1 1 d . . . . .
C24 C 0.4302(3) 0.15774(18) 0.7639(2) 0.0217(9) Uani 1 1 d . . . . .
H24 H 0.474555 0.133139 0.746044 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1463(4) 0.1807(2) 0.7229(3) 0.0261(10) Uani 1 1 d . . . . .
C26 C 0.1724(4) 0.12463(19) 0.6118(3) 0.0257(9) Uani 1 1 d . . . . .
C27 C 0.2764(3) 0.11507(18) 0.6556(2) 0.0201(8) Uani 1 1 d . . . . .
C28 C 0.3299(4) 0.0723(2) 0.6270(3) 0.0251(9) Uani 1 1 d . . . . .
H28 H 0.399404 0.063054 0.657863 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2810(4) 0.04297(19) 0.5531(3) 0.0246(9) Uani 1 1 d . . . . .
C30 C 0.1899(4) 0.0687(2) 0.4986(3) 0.0261(10) Uani 1 1 d . . . . .
C31 C 0.1328(4) 0.1075(2) 0.5310(3) 0.0265(10) Uani 1 1 d . . . . .
H31 H 0.067365 0.121793 0.497321 0.032 Uiso 1 1 calc R U . . .
C32 C 0.2761(4) -0.0373(2) 0.4558(3) 0.0333(11) Uani 1 1 d . . . . .
C33 C 0.2028(4) 0.0004(2) 0.3923(3) 0.0336(11) Uani 1 1 d . . . . .
C34 C 0.1588(4) 0.0517(2) 0.4127(3) 0.0288(10) Uani 1 1 d . . . . .
C35 C 0.0907(4) 0.0874(3) 0.3514(3) 0.0361(11) Uani 1 1 d . . . . .
H35 H 0.059422 0.121873 0.365459 0.043 Uiso 1 1 calc R U . . .
C36 C 0.0687(4) 0.0720(3) 0.2688(3) 0.0377(12) Uani 1 1 d . . . . .
C37 C 0.1113(4) 0.0193(3) 0.2509(3) 0.0438(14) Uani 1 1 d . . . . .
H37 H 0.095292 0.007479 0.195792 0.053 Uiso 1 1 calc R U . . .
C38 C 0.1761(4) -0.0160(3) 0.3114(3) 0.0400(12) Uani 1 1 d . . . . .
H38 H 0.203096 -0.052135 0.297490 0.048 Uiso 1 1 calc R U . . .
C39 C 0.0005(4) 0.1153(3) 0.2036(3) 0.0439(14) Uani 1 1 d . . . . .
C40 C -0.1060(5) 0.1205(4) 0.2134(4) 0.0595(18) Uani 1 1 d . . . . .
H40A H -0.152473 0.143701 0.167967 0.089 Uiso 1 1 calc R U . . .
H40B H -0.098663 0.141032 0.264696 0.089 Uiso 1 1 calc R U . . .
H40C H -0.134438 0.079997 0.213887 0.089 Uiso 1 1 calc R U . . .
C41 C 0.0524(5) 0.1773(3) 0.2154(4) 0.0613(18) Uani 1 1 d . . . . .
H41A H 0.118368 0.174077 0.206547 0.092 Uiso 1 1 calc R U . . .
H41B H 0.064110 0.191527 0.270860 0.092 Uiso 1 1 calc R U . . .
H41C H 0.007853 0.205941 0.176376 0.092 Uiso 1 1 calc R U . . .
C42 C -0.0175(5) 0.0919(4) 0.1175(3) 0.0578(18) Uani 1 1 d . . . . .
H42A H 0.047433 0.092914 0.106675 0.087 Uiso 1 1 calc R U . . .
H42B H -0.068256 0.117561 0.078056 0.087 Uiso 1 1 calc R U . . .
H42C H -0.043107 0.050335 0.112739 0.087 Uiso 1 1 calc R U . . .
C43 C 0.3733(4) 0.3470(2) 1.1051(3) 0.0384(13) Uani 1 1 d . . . . .
H43A H 0.327907 0.371408 1.126087 0.046 Uiso 1 1 calc R U . . .
H43B H 0.328660 0.319823 1.062760 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4374(6) 0.3105(3) 1.1703(5) 0.070(2) Uani 1 1 d . . . . .
H44A H 0.482859 0.337351 1.212771 0.084 Uiso 1 1 calc R U . . .
H44B H 0.393200 0.288228 1.194689 0.084 Uiso 1 1 calc R U . . .
C45 C 0.4984(8) 0.2691(3) 1.1474(4) 0.079(3) Uani 1 1 d . . . . .
H45A H 0.460806 0.257234 1.090318 0.094 Uiso 1 1 calc R U . . .
H45B H 0.504631 0.232442 1.181141 0.094 Uiso 1 1 calc R U . . .
C46 C 0.6148(6) 0.2895(3) 1.1536(4) 0.0620(19) Uani 1 1 d . . . . .
H46A H 0.613167 0.331597 1.134169 0.074 Uiso 1 1 calc R U . . .
H46B H 0.660605 0.288194 1.211140 0.074 Uiso 1 1 calc R U . . .
C47 C 0.6598(5) 0.2471(3) 1.1015(4) 0.0569(17) Uani 1 1 d . . . . .
H47A H 0.676882 0.207602 1.129395 0.068 Uiso 1 1 calc R U . . .
H47B H 0.605375 0.240014 1.048226 0.068 Uiso 1 1 calc R U . . .
C48 C 0.7546(4) 0.2709(3) 1.0867(3) 0.0474(14) Uani 1 1 d . . . . .
H48A H 0.814338 0.266223 1.137523 0.057 Uiso 1 1 calc R U . . .
H48B H 0.745124 0.314699 1.075050 0.057 Uiso 1 1 calc R U . . .
C49 C 0.7809(4) 0.2402(3) 1.0165(3) 0.0420(13) Uani 1 1 d . . . . .
H49A H 0.856692 0.240489 1.031114 0.050 Uiso 1 1 calc R U . . .
H49B H 0.759177 0.197459 1.013700 0.050 Uiso 1 1 calc R U . . .
C50 C 0.7345(4) 0.2671(2) 0.9319(3) 0.0333(11) Uani 1 1 d . . . . .
H50A H 0.752578 0.310451 0.934478 0.040 Uiso 1 1 calc R U . . .
H50B H 0.766095 0.247139 0.895591 0.040 Uiso 1 1 calc R U . . .
C51 C -0.0009(4) 0.1305(3) 0.6232(3) 0.0382(12) Uani 1 1 d . . . . .
H51A H -0.034765 0.144171 0.566440 0.046 Uiso 1 1 calc R U . . .
H51B H -0.036014 0.150461 0.657075 0.046 Uiso 1 1 calc R U . . .
C52 C -0.0140(4) 0.0627(3) 0.6271(3) 0.0441(14) Uani 1 1 d . . . . .
H52A H 0.011628 0.043752 0.586477 0.053 Uiso 1 1 calc R U . . .
H52B H -0.088569 0.053921 0.610246 0.053 Uiso 1 1 calc R U . . .
C53 C 0.0393(5) 0.0320(3) 0.7091(4) 0.0492(14) Uani 1 1 d . . . . .
H53A H 0.036853 0.060350 0.752117 0.059 Uiso 1 1 calc R U . . .
H53B H -0.002565 -0.003615 0.712075 0.059 Uiso 1 1 calc R U . . .
C54 C 0.1488(5) 0.0111(3) 0.7304(4) 0.0446(13) Uani 1 1 d . . . . .
H54A H 0.168710 -0.010288 0.783147 0.053 Uiso 1 1 calc R U . . .
H54B H 0.193298 0.047290 0.738204 0.053 Uiso 1 1 calc R U . . .
C55 C 0.1722(5) -0.0308(3) 0.6680(4) 0.0437(13) Uani 1 1 d . . . . .
H55A H 0.122710 -0.064808 0.654545 0.052 Uiso 1 1 calc R U . . .
H55B H 0.162559 -0.007944 0.617294 0.052 Uiso 1 1 calc R U . . .
C56 C 0.2831(5) -0.0563(2) 0.7005(3) 0.0440(13) Uani 1 1 d . . . . .
H56A H 0.330176 -0.022586 0.725924 0.053 Uiso 1 1 calc R U . . .
H56B H 0.286936 -0.085657 0.744072 0.053 Uiso 1 1 calc R U . . .
C57 C 0.3237(5) -0.0871(2) 0.6398(4) 0.0456(14) Uani 1 1 d . . . . .
H57A H 0.368046 -0.120999 0.668377 0.055 Uiso 1 1 calc R U . . .
H57B H 0.264007 -0.105017 0.596737 0.055 Uiso 1 1 calc R U . . .
C58 C 0.3842(4) -0.0505(2) 0.5979(3) 0.0388(12) Uani 1 1 d . . . . .
H58A H 0.435401 -0.025407 0.639079 0.047 Uiso 1 1 calc R U . . .
H58B H 0.422203 -0.078571 0.574500 0.047 Uiso 1 1 calc R U . . .
C59 C 0.0491(5) 0.4170(3) 1.0386(4) 0.0520(15) Uani 1 1 d . . . . .
C60 C 0.0877(6) 0.3527(3) 1.0670(5) 0.068(2) Uani 1 1 d . . . . .
H60A H 0.100896 0.331054 1.022763 0.102 Uiso 1 1 calc R U . . .
H60B H 0.035227 0.331031 1.082275 0.102 Uiso 1 1 calc R U . . .
H60C H 0.151355 0.355053 1.114095 0.102 Uiso 1 1 calc R U . . .
C61 C 0.0328(8) 0.4501(5) 1.1098(6) 0.096(3) Uani 1 1 d . . . . .
H61A H 0.093576 0.444719 1.158752 0.143 Uiso 1 1 calc R U . . .
H61B H -0.027741 0.433499 1.119305 0.143 Uiso 1 1 calc R U . . .
H61C H 0.022236 0.493172 1.097049 0.143 Uiso 1 1 calc R U . . .
C62 C -0.0537(6) 0.4131(5) 0.9704(5) 0.081(2) Uani 1 1 d . . . . .
H62A H -0.079419 0.453896 0.953241 0.122 Uiso 1 1 calc R U . . .
H62B H -0.102879 0.391475 0.989520 0.122 Uiso 1 1 calc R U . . .
H62C H -0.045385 0.391349 0.924283 0.122 Uiso 1 1 calc R U . . .
C63 C 0.1284(5) 0.4486(3) 1.0088(3) 0.0431(13) Uani 1 1 d . . . . .
C64 C 0.1843(5) 0.4984(3) 1.0463(4) 0.0461(14) Uani 1 1 d . . . . .
H64 H 0.175323 0.513044 1.094418 0.055 Uiso 1 1 calc R U . . .
C65 C 0.2531(5) 0.5282(3) 1.0177(3) 0.0459(14) Uani 1 1 d . . . . .
H65 H 0.288612 0.563069 1.044587 0.055 Uiso 1 1 calc R U . . .
C66 C 0.2692(4) 0.5054(3) 0.9472(3) 0.0402(12) Uani 1 1 d . . . . .
C67 C 0.2157(4) 0.4542(2) 0.9089(3) 0.0360(12) Uani 1 1 d . . . . .
C68 C 0.1457(4) 0.4265(3) 0.9396(3) 0.0418(13) Uani 1 1 d . . . . .
H68 H 0.108932 0.391896 0.912773 0.050 Uiso 1 1 calc R U . . .
C69 C 0.2413(4) 0.4298(2) 0.8405(3) 0.0355(11) Uani 1 1 d . . . . .
C70 C 0.3288(4) 0.4524(2) 0.8267(3) 0.0318(11) Uani 1 1 d . . . . .
C71 C 0.3383(4) 0.5391(2) 0.9147(3) 0.0392(13) Uani 1 1 d . . . . .
C72 C 0.3738(4) 0.4176(2) 0.7810(3) 0.0304(10) Uani 1 1 d . . . . .
H72 H 0.441531 0.426316 0.782182 0.036 Uiso 1 1 calc R U . . .
C73 C 0.3185(4) 0.3704(2) 0.7340(3) 0.0258(10) Uani 1 1 d . . . . .
C74 C 0.2154(4) 0.3613(2) 0.7285(3) 0.0310(10) Uani 1 1 d . . . . .
C75 C 0.1823(4) 0.3863(2) 0.7879(3) 0.0338(11) Uani 1 1 d . . . . .
H75 H 0.118964 0.373553 0.792608 0.041 Uiso 1 1 calc R U . . .
C76 C 0.1791(4) 0.2974(2) 0.6090(3) 0.0287(10) Uani 1 1 d . . . . .
C77 C 0.2910(4) 0.29236(19) 0.6284(3) 0.0247(9) Uani 1 1 d . . . . .
C78 C 0.3608(4) 0.32963(19) 0.6880(3) 0.0250(9) Uani 1 1 d . . . . .
C79 C 0.4662(4) 0.32208(19) 0.7051(3) 0.0243(9) Uani 1 1 d . . . . .
H79 H 0.513752 0.347165 0.744293 0.029 Uiso 1 1 calc R U . . .
C80 C 0.5022(4) 0.27783(19) 0.6647(3) 0.0249(9) Uani 1 1 d . . . . .
C81 C 0.4332(4) 0.24188(19) 0.6041(3) 0.0231(9) Uani 1 1 d . . . . .
C82 C 0.3277(4) 0.25030(19) 0.5861(3) 0.0254(9) Uani 1 1 d . . . . .
H82 H 0.280277 0.226940 0.544422 0.031 Uiso 1 1 calc R U . . .
C83 C 0.6147(4) 0.26988(19) 0.6867(3) 0.0250(9) Uani 1 1 d . . . . .
C84 C 0.5785(4) 0.17694(18) 0.6069(3) 0.0235(9) Uani 1 1 d . . . . .
C85 C 0.4741(4) 0.19245(19) 0.5694(3) 0.0238(9) Uani 1 1 d . . . . .
C86 C 0.4153(4) 0.16036(19) 0.5011(3) 0.0241(9) Uani 1 1 d . . . . .
H86 H 0.346396 0.172401 0.472493 0.029 Uiso 1 1 calc R U . . .
C87 C 0.4563(4) 0.11078(19) 0.4741(3) 0.0248(9) Uani 1 1 d . . . . .
C88 C 0.5482(4) 0.08507(19) 0.5276(3) 0.0238(9) Uani 1 1 d . . . . .
C89 C 0.6101(4) 0.1200(2) 0.5911(3) 0.0268(10) Uani 1 1 d . . . . .
H89 H 0.675159 0.104935 0.624474 0.032 Uiso 1 1 calc R U . . .
C90 C 0.4400(4) 0.0324(2) 0.3722(3) 0.0276(10) Uani 1 1 d . . . . .
C91 C 0.5138(4) -0.0033(2) 0.4375(3) 0.0258(9) Uani 1 1 d . . . . .
C92 C 0.5713(4) 0.02292(19) 0.5121(3) 0.0250(9) Uani 1 1 d . . . . .
C93 C 0.6417(4) -0.0128(2) 0.5710(3) 0.0271(10) Uani 1 1 d . . . . .
H93 H 0.681074 0.004890 0.621570 0.033 Uiso 1 1 calc R U . . .
C94 C 0.6556(4) -0.07369(19) 0.5577(3) 0.0246(9) Uani 1 1 d . . . . .
C95 C 0.5974(4) -0.0984(2) 0.4826(3) 0.0318(11) Uani 1 1 d . . . . .
H95 H 0.605766 -0.139846 0.472266 0.038 Uiso 1 1 calc R U . . .
C96 C 0.5279(4) -0.0640(2) 0.4232(3) 0.0307(10) Uani 1 1 d . . . . .
H96 H 0.489619 -0.081737 0.372445 0.037 Uiso 1 1 calc R U . . .
C97 C 0.7297(4) -0.1121(2) 0.6265(3) 0.0296(10) Uani 1 1 d . . . . .
C98 C 0.7433(5) -0.1759(2) 0.5989(4) 0.0492(15) Uani 1 1 d . . . . .
H98A H 0.676000 -0.195509 0.576490 0.074 Uiso 1 1 calc R U . . .
H98B H 0.787320 -0.199171 0.645456 0.074 Uiso 1 1 calc R U . . .
H98C H 0.775505 -0.173940 0.557055 0.074 Uiso 1 1 calc R U . . .
C99 C 0.8355(5) -0.0819(3) 0.6593(4) 0.0473(14) Uani 1 1 d . . . . .
H99A H 0.864306 -0.078571 0.615574 0.071 Uiso 1 1 calc R U . . .
H99B H 0.881375 -0.106393 0.703600 0.071 Uiso 1 1 calc R U . . .
H99C H 0.828486 -0.041568 0.679733 0.071 Uiso 1 1 calc R U . . .
C100 C 0.6832(5) -0.1165(3) 0.6946(4) 0.0524(16) Uani 1 1 d . . . . .
H10A H 0.680423 -0.076201 0.716866 0.079 Uiso 1 1 calc R U . . .
H10B H 0.726127 -0.142960 0.737856 0.079 Uiso 1 1 calc R U . . .
H10C H 0.613513 -0.133208 0.672482 0.079 Uiso 1 1 calc R U . . .
C101 C 0.4213(4) 0.5437(2) 0.8111(4) 0.0435(13) Uani 1 1 d D U . . .
H10D H 0.466864 0.516416 0.794076 0.052 Uiso 0.699(6) 1 calc R U P A 1
H10E H 0.465128 0.574720 0.847495 0.052 Uiso 0.699(6) 1 calc R U P A 1
H10F H 0.491855 0.527313 0.825224 0.052 Uiso 0.301(6) 1 calc R U P A 2
H10G H 0.428096 0.585667 0.831812 0.052 Uiso 0.301(6) 1 calc R U P A 2
C105 C 0.1539(5) 0.4667(3) 0.5796(4) 0.0540(15) Uani 1 1 d D U . . .
H10H H 0.203721 0.432837 0.592252 0.065 Uiso 0.699(6) 1 calc R U P A 1
H10I H 0.158367 0.486993 0.530568 0.065 Uiso 0.699(6) 1 calc R U P A 1
H10J H 0.143572 0.453956 0.523131 0.065 Uiso 0.301(6) 1 calc R U P A 2
H10K H 0.206242 0.439933 0.617155 0.065 Uiso 0.301(6) 1 calc R U P A 2
C108 C 0.0346(4) 0.3439(3) 0.6363(4) 0.0446(13) Uani 1 1 d D . . . .
H10L H -0.002210 0.321056 0.586050 0.054 Uiso 0.699(6) 1 calc R U P A 1
H10M H 0.008465 0.329780 0.679224 0.054 Uiso 0.699(6) 1 calc R U P A 1
H10N H 0.017619 0.358001 0.683819 0.054 Uiso 0.301(6) 1 calc R U P A 2
H10O H -0.006093 0.306986 0.614766 0.054 Uiso 0.301(6) 1 calc R U P A 2
C109 C 0.7573(4) 0.2172(2) 0.6675(3) 0.0365(12) Uani 1 1 d . . . . .
H10P H 0.777774 0.174377 0.666910 0.044 Uiso 1 1 calc R U . . .
H10Q H 0.797934 0.234120 0.721295 0.044 Uiso 1 1 calc R U . . .
C110 C 0.7846(4) 0.2512(3) 0.6023(4) 0.0442(13) Uani 1 1 d . . . . .
H11A H 0.756512 0.292621 0.598474 0.053 Uiso 1 1 calc R U . . .
H11B H 0.860443 0.254570 0.619691 0.053 Uiso 1 1 calc R U . . .
C111 C 0.7456(5) 0.2229(3) 0.5183(4) 0.0528(16) Uani 1 1 d . . . . .
H11C H 0.743191 0.178505 0.524510 0.063 Uiso 1 1 calc R U . . .
H11D H 0.795617 0.231516 0.490657 0.063 Uiso 1 1 calc R U . . .
C112 C 0.6375(5) 0.2449(3) 0.4628(4) 0.0451(14) Uani 1 1 d . . . . .
H11E H 0.593602 0.250765 0.496550 0.054 Uiso 1 1 calc R U . . .
H11F H 0.644810 0.284459 0.439149 0.054 Uiso 1 1 calc R U . . .
C113 C 0.5840(5) 0.2010(2) 0.3940(3) 0.0431(13) Uani 1 1 d . . . . .
H11G H 0.586775 0.159851 0.416826 0.052 Uiso 1 1 calc R U . . .
H11H H 0.621871 0.200202 0.355199 0.052 Uiso 1 1 calc R U . . .
C114 C 0.4707(5) 0.2176(2) 0.3476(3) 0.0412(13) Uani 1 1 d . . . . .
H11I H 0.438314 0.229339 0.387800 0.049 Uiso 1 1 calc R U . . .
H11J H 0.469403 0.253524 0.313526 0.049 Uiso 1 1 calc R U . . .
C115 C 0.4049(5) 0.1681(2) 0.2929(3) 0.0392(13) Uani 1 1 d . . . . .
H11K H 0.355453 0.187783 0.244500 0.047 Uiso 1 1 calc R U . . .
H11L H 0.450805 0.142633 0.273721 0.047 Uiso 1 1 calc R U . . .
C116 C 0.3442(4) 0.1263(2) 0.3294(3) 0.0336(11) Uani 1 1 d . . . . .
H11M H 0.300216 0.151268 0.351197 0.040 Uiso 1 1 calc R U . . .
H11N H 0.298312 0.100639 0.285606 0.040 Uiso 1 1 calc R U . . .
C119 C -0.0166(11) 0.2554(9) 0.8831(11) 0.220(11) Uani 1 1 d . . . . .
H11O H -0.077817 0.276437 0.847538 0.329 Uiso 1 1 calc R U . . .
H11P H -0.011930 0.260344 0.939884 0.329 Uiso 1 1 calc R U . . .
H11Q H -0.021465 0.212386 0.869292 0.329 Uiso 1 1 calc R U . . .
H1 H 0.633(3) 0.090(2) 0.792(5) 0.329 Uiso 1 1 d D U . . .
C102 C 0.3470(6) 0.5749(3) 0.7357(4) 0.0355(16) Uani 0.699(6) 1 d D U P A 1
H10R H 0.384423 0.607998 0.719941 0.043 Uiso 0.699(6) 1 calc R U P A 1
H10S H 0.290954 0.593431 0.750739 0.043 Uiso 0.699(6) 1 calc R U P A 1
C103 C 0.2978(6) 0.5339(3) 0.6602(4) 0.0365(16) Uani 0.699(6) 1 d D U P A 1
H10T H 0.295287 0.556928 0.611039 0.044 Uiso 0.699(6) 1 calc R U P A 1
H10U H 0.343534 0.498790 0.664298 0.044 Uiso 0.699(6) 1 calc R U P A 1
C104 C 0.1892(6) 0.5103(4) 0.6478(4) 0.0374(17) Uani 0.699(6) 1 d D U P A 1
H10V H 0.188894 0.490395 0.698398 0.045 Uiso 0.699(6) 1 calc R U P A 1
H10W H 0.140657 0.544702 0.636708 0.045 Uiso 0.699(6) 1 calc R U P A 1
C106 C 0.0434(7) 0.4387(5) 0.5565(6) 0.056(2) Uani 0.699(6) 1 d D U P A 1
H10X H -0.006658 0.471339 0.532400 0.067 Uiso 0.699(6) 1 calc R U P A 1
H10Y H 0.035964 0.408608 0.512978 0.067 Uiso 0.699(6) 1 calc R U P A 1
C107 C 0.0106(7) 0.4082(4) 0.6214(5) 0.048(2) Uani 0.699(6) 1 d D U P A 1
H10Z H 0.043104 0.430101 0.673164 0.058 Uiso 0.699(6) 1 calc R U P A 1
H H -0.064803 0.413170 0.606290 0.058 Uiso 0.699(6) 1 calc R U P A 1
C1A C 0.0058(14) 0.3956(7) 0.5671(10) 0.041(3) Uani 0.301(6) 1 d D U P A 2
H1AA H -0.070136 0.398777 0.543859 0.049 Uiso 0.301(6) 1 calc R U P A 2
H1AB H 0.030218 0.382294 0.522891 0.049 Uiso 0.301(6) 1 calc R U P A 2
C1B C 0.2554(14) 0.5578(9) 0.6821(11) 0.047(3) Uani 0.301(6) 1 d D U P A 2
H1BA H 0.225868 0.535747 0.718131 0.057 Uiso 0.301(6) 1 calc R U P A 2
H1BB H 0.243385 0.601389 0.687989 0.057 Uiso 0.301(6) 1 calc R U P A 2
C1C C 0.3731(14) 0.5470(11) 0.7141(11) 0.052(4) Uani 0.301(6) 1 d D U P A 2
H1CA H 0.406923 0.580098 0.694678 0.063 Uiso 0.301(6) 1 calc R U P A 2
H1CB H 0.387919 0.508756 0.691043 0.063 Uiso 0.301(6) 1 calc R U P A 2
C120 C 0.1942(15) 0.5396(8) 0.5937(11) 0.051(4) Uani 0.301(6) 1 d D U P A 2
H12A H 0.237645 0.547360 0.560117 0.061 Uiso 0.301(6) 1 calc R U P A 2
H12B H 0.133072 0.566110 0.573246 0.061 Uiso 0.301(6) 1 calc R U P A 2
C121 C 0.0520(13) 0.4620(8) 0.5963(11) 0.041(3) Uani 0.301(6) 1 d D U P A 2
H12C H 0.003253 0.493493 0.565664 0.049 Uiso 0.301(6) 1 calc R U P A 2
H12D H 0.064183 0.467468 0.655004 0.049 Uiso 0.301(6) 1 calc R U P A 2
O9 O 0.6780(4) 0.41965(17) 0.8122(2) 0.0525(11) Uani 1 1 d G . . . .
H9A H 0.659835 0.450936 0.780441 0.079 Uiso 1 1 d G U . . .
H9B H 0.695921 0.392785 0.783263 0.079 Uiso 1 1 d G U . . .
O10 O 0.6263(3) 0.05514(16) 0.7666(2) 0.0416(9) Uani 1 1 d DG . . . .
HA H 0.611593 0.023097 0.789220 0.062 Uiso 1 1 d G U . . .
O11 O -0.0197(8) 0.2188(3) 0.4103(5) 0.153(4) Uani 1 1 d . . . . .
H11 H 0.015159 0.229570 0.457788 0.229 Uiso 1 1 calc R U . . .
C117 C -0.0829(10) 0.2674(6) 0.3689(7) 0.130(4) Uani 1 1 d . . . . .
H11R H -0.054295 0.285028 0.329933 0.196 Uiso 1 1 calc R U . . .
H11S H -0.085468 0.298194 0.408322 0.196 Uiso 1 1 calc R U . . .
H11T H -0.152550 0.252452 0.339860 0.196 Uiso 1 1 calc R U . . .
O12 O 0.8183(4) 0.0692(2) 0.7545(3) 0.0663(13) Uani 1 1 d . . . . .
H12 H 0.762548 0.059979 0.760610 0.099 Uiso 1 1 calc DR U . . .
C118 C 0.8737(6) 0.1118(4) 0.8169(5) 0.069(2) Uani 1 1 d . . . . .
H11U H 0.926093 0.132357 0.800404 0.103 Uiso 1 1 calc R U . . .
H11V H 0.907085 0.090123 0.868064 0.103 Uiso 1 1 calc R U . . .
H11W H 0.825569 0.141592 0.824625 0.103 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C119 O13 H13 109.5 . . ?
C12 N1 C43 119.2(4) . . ?
C13 N1 C12 121.7(4) . . ?
C13 N1 C43 116.9(4) . . ?
C16 N2 C50 119.8(4) . . ?
C18 N2 C16 122.9(4) . . ?
C18 N2 C50 116.0(4) . . ?
C25 N3 C26 122.6(4) . . ?
C25 N3 C51 118.7(4) . . ?
C26 N3 C51 117.3(4) . . ?
C29 N4 C32 122.2(4) . . ?
C29 N4 C58 119.4(4) . . ?
C32 N4 C58 115.9(4) . . ?
C70 N5 C71 120.5(5) . . ?
C70 N5 C101 119.0(4) . . ?
C71 N5 C101 118.5(4) . . ?
C74 N6 C108 118.5(4) . . ?
C76 N6 C74 122.7(4) . . ?
C76 N6 C108 117.3(4) . . ?
C83 N7 C84 122.4(4) . . ?
C83 N7 C109 116.7(4) . . ?
C84 N7 C109 119.5(4) . . ?
C87 N8 C116 119.7(4) . . ?
C90 N8 C87 121.8(4) . . ?
C90 N8 C116 117.2(4) . . ?
C2 C1 C3 109.1(5) . . ?
C4 C1 C2 109.8(5) . . ?
C4 C1 C3 106.8(4) . . ?
C5 C1 C2 108.7(4) . . ?
C5 C1 C3 109.9(4) . . ?
C5 C1 C4 112.5(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C1 119.2(4) . . ?
C10 C5 C1 123.5(4) . . ?
C10 C5 C6 117.3(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C13 119.1(4) . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 C13 121.7(4) . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 C11 117.7(4) . . ?
C10 C9 C11 123.0(4) . . ?
C5 C10 C9 122.5(4) . . ?
C5 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 C9 118.8(4) . . ?
C12 C11 C17 118.3(4) . . ?
C17 C11 C9 122.8(4) . . ?
C11 C12 N1 120.0(4) . . ?
C11 C12 C14 119.0(4) . . ?
C14 C12 N1 121.0(4) . . ?
O1 C13 N1 120.0(4) . . ?
O1 C13 C8 123.1(4) . . ?
N1 C13 C8 116.9(4) . . ?
C12 C14 H14 120.0 . . ?
C15 C14 C12 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 118.6(4) . . ?
C14 C15 C20 123.9(4) . . ?
C16 C15 C20 117.5(4) . . ?
N2 C16 C15 119.9(4) . . ?
C17 C16 N2 122.1(4) . . ?
C17 C16 C15 118.0(4) . . ?
C11 C17 H17 119.6 . . ?
C16 C17 C11 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
O2 C18 N2 121.8(4) . . ?
O2 C18 C19 122.2(4) . . ?
N2 C18 C19 116.0(4) . . ?
C20 C19 C18 121.6(4) . . ?
C24 C19 C18 117.7(4) . . ?
C24 C19 C20 120.6(4) . . ?
C19 C20 C15 117.4(4) . . ?
C21 C20 C15 123.3(4) . . ?
C21 C20 C19 118.9(4) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 C25 119.8(4) . . ?
C23 C22 C25 120.2(4) . . ?
C22 C23 C27 118.6(4) . . ?
C24 C23 C22 118.8(4) . . ?
C24 C23 C27 122.2(4) . . ?
C19 C24 C23 120.4(4) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O3 C25 N3 121.5(4) . . ?
O3 C25 C22 121.4(4) . . ?
N3 C25 C22 117.0(4) . . ?
C27 C26 N3 119.5(4) . . ?
C31 C26 N3 121.0(4) . . ?
C31 C26 C27 119.4(4) . . ?
C26 C27 C23 117.8(4) . . ?
C26 C27 C28 118.7(4) . . ?
C28 C27 C23 123.5(4) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
N4 C29 C28 121.9(4) . . ?
N4 C29 C30 119.8(4) . . ?
C28 C29 C30 118.3(4) . . ?
C29 C30 C34 118.0(4) . . ?
C31 C30 C29 117.8(4) . . ?
C31 C30 C34 124.2(4) . . ?
C26 C31 C30 119.9(4) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
O4 C32 N4 120.8(5) . . ?
O4 C32 C33 123.1(4) . . ?
N4 C32 C33 116.0(4) . . ?
C34 C33 C32 121.1(4) . . ?
C38 C33 C32 119.6(5) . . ?
C38 C33 C34 119.3(5) . . ?
C33 C34 C30 118.2(4) . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 C30 121.5(4) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(5) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C39 118.1(5) . . ?
C37 C36 C35 118.3(5) . . ?
C37 C36 C39 123.6(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(5) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(5) . . ?
C37 C38 H38 119.5 . . ?
C36 C39 C40 109.2(5) . . ?
C41 C39 C36 108.5(4) . . ?
C41 C39 C40 109.8(6) . . ?
C41 C39 C42 110.3(5) . . ?
C42 C39 C36 111.8(5) . . ?
C42 C39 C40 107.2(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 H43A 108.1 . . ?
N1 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C44 C43 N1 117.0(5) . . ?
C44 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
C43 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 C43 114.3(7) . . ?
C45 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C44 C45 H45A 107.7 . . ?
C44 C45 H45B 107.7 . . ?
C44 C45 C46 118.4(6) . . ?
H45A C45 H45B 107.1 . . ?
C46 C45 H45A 107.7 . . ?
C46 C45 H45B 107.7 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C45 111.7(6) . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C46 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 C46 115.3(6) . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C47 C48 H48A 108.3 . . ?
C47 C48 H48B 108.3 . . ?
C47 C48 C49 115.7(5) . . ?
H48A C48 H48B 107.4 . . ?
C49 C48 H48A 108.3 . . ?
C49 C48 H48B 108.3 . . ?
C48 C49 H49A 107.9 . . ?
C48 C49 H49B 107.9 . . ?
H49A C49 H49B 107.2 . . ?
C50 C49 C48 117.7(4) . . ?
C50 C49 H49A 107.9 . . ?
C50 C49 H49B 107.9 . . ?
N2 C50 C49 114.7(4) . . ?
N2 C50 H50A 108.6 . . ?
N2 C50 H50B 108.6 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
N3 C51 H51A 108.9 . . ?
N3 C51 H51B 108.9 . . ?
N3 C51 C52 113.4(4) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 108.0 . . ?
C51 C52 H52B 108.0 . . ?
C51 C52 C53 117.1(5) . . ?
H52A C52 H52B 107.3 . . ?
C53 C52 H52A 108.0 . . ?
C53 C52 H52B 108.0 . . ?
C52 C53 H53A 107.5 . . ?
C52 C53 H53B 107.5 . . ?
H53A C53 H53B 107.0 . . ?
C54 C53 C52 119.3(5) . . ?
C54 C53 H53A 107.5 . . ?
C54 C53 H53B 107.5 . . ?
C53 C54 H54A 108.2 . . ?
C53 C54 H54B 108.2 . . ?
C53 C54 C55 116.4(5) . . ?
H54A C54 H54B 107.3 . . ?
C55 C54 H54A 108.2 . . ?
C55 C54 H54B 108.2 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 C54 112.2(5) . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C55 C56 H56A 107.9 . . ?
C55 C56 H56B 107.9 . . ?
H56A C56 H56B 107.2 . . ?
C57 C56 C55 117.5(5) . . ?
C57 C56 H56A 107.9 . . ?
C57 C56 H56B 107.9 . . ?
C56 C57 H57A 107.4 . . ?
C56 C57 H57B 107.4 . . ?
H57A C57 H57B 107.0 . . ?
C58 C57 C56 119.5(5) . . ?
C58 C57 H57A 107.4 . . ?
C58 C57 H57B 107.4 . . ?
N4 C58 C57 113.6(5) . . ?
N4 C58 H58A 108.8 . . ?
N4 C58 H58B 108.8 . . ?
C57 C58 H58A 108.8 . . ?
C57 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C61 C59 C60 108.1(6) . . ?
C61 C59 C63 112.4(6) . . ?
C62 C59 C60 109.2(7) . . ?
C62 C59 C61 108.0(7) . . ?
C62 C59 C63 110.2(5) . . ?
C63 C59 C60 108.8(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C59 123.6(5) . . ?
C64 C63 C68 117.2(6) . . ?
C68 C63 C59 119.2(5) . . ?
C63 C64 H64 118.2 . . ?
C63 C64 C65 123.5(5) . . ?
C65 C64 H64 118.2 . . ?
C64 C65 H65 120.7 . . ?
C64 C65 C66 118.6(5) . . ?
C66 C65 H65 120.7 . . ?
C65 C66 C71 118.2(5) . . ?
C67 C66 C65 119.4(5) . . ?
C67 C66 C71 122.3(5) . . ?
C66 C67 C68 119.6(5) . . ?
C66 C67 C69 117.1(5) . . ?
C68 C67 C69 123.1(5) . . ?
C63 C68 H68 119.1 . . ?
C67 C68 C63 121.7(5) . . ?
C67 C68 H68 119.1 . . ?
C70 C69 C67 118.3(5) . . ?
C75 C69 C67 123.1(5) . . ?
C75 C69 C70 118.6(4) . . ?
N5 C70 C69 121.1(4) . . ?
N5 C70 C72 120.2(5) . . ?
C72 C70 C69 118.7(5) . . ?
O5 C71 N5 119.4(5) . . ?
O5 C71 C66 124.2(5) . . ?
N5 C71 C66 116.3(4) . . ?
C70 C72 H72 120.3 . . ?
C73 C72 C70 119.4(5) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 C74 119.1(4) . . ?
C72 C73 C78 123.3(4) . . ?
C74 C73 C78 117.5(4) . . ?
C73 C74 N6 120.1(4) . . ?
C75 C74 N6 121.2(5) . . ?
C75 C74 C73 118.6(5) . . ?
C69 C75 H75 119.9 . . ?
C74 C75 C69 120.2(5) . . ?
C74 C75 H75 119.9 . . ?
O6 C76 N6 122.5(5) . . ?
O6 C76 C77 120.9(4) . . ?
N6 C76 C77 116.7(4) . . ?
C78 C77 C76 121.5(4) . . ?
C82 C77 C76 118.4(4) . . ?
C82 C77 C78 120.1(4) . . ?
C77 C78 C73 117.7(4) . . ?
C79 C78 C73 123.0(4) . . ?
C79 C78 C77 119.0(4) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(4) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 C81 120.8(4) . . ?
C79 C80 C83 118.5(4) . . ?
C81 C80 C83 120.7(4) . . ?
C80 C81 C85 118.7(4) . . ?
C82 C81 C80 118.7(4) . . ?
C82 C81 C85 122.2(4) . . ?
C77 C82 C81 120.9(4) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
O7 C83 N7 120.6(4) . . ?
O7 C83 C80 122.3(4) . . ?
N7 C83 C80 117.1(4) . . ?
C85 C84 N7 119.6(4) . . ?
C89 C84 N7 122.4(4) . . ?
C89 C84 C85 118.0(4) . . ?
C84 C85 C81 118.1(4) . . ?
C86 C85 C81 123.1(4) . . ?
C86 C85 C84 118.8(4) . . ?
C85 C86 H86 119.7 . . ?
C85 C86 C87 120.6(4) . . ?
C87 C86 H86 119.7 . . ?
N8 C87 C88 120.2(4) . . ?
C86 C87 N8 121.6(4) . . ?
C86 C87 C88 118.2(4) . . ?
C87 C88 C92 117.4(4) . . ?
C89 C88 C87 118.3(4) . . ?
C89 C88 C92 124.2(4) . . ?
C84 C89 H89 119.5 . . ?
C88 C89 C84 121.1(4) . . ?
C88 C89 H89 119.5 . . ?
O8 C90 N8 120.4(4) . . ?
O8 C90 C91 123.2(4) . . ?
N8 C90 C91 116.3(4) . . ?
C92 C91 C90 121.3(4) . . ?
C96 C91 C90 118.8(4) . . ?
C96 C91 C92 119.9(4) . . ?
C91 C92 C88 118.3(4) . . ?
C93 C92 C88 122.6(4) . . ?
C93 C92 C91 118.9(4) . . ?
C92 C93 H93 119.1 . . ?
C94 C93 C92 121.7(4) . . ?
C94 C93 H93 119.1 . . ?
C93 C94 C95 117.9(4) . . ?
C93 C94 C97 119.7(4) . . ?
C95 C94 C97 122.2(4) . . ?
C94 C95 H95 119.3 . . ?
C96 C95 C94 121.4(4) . . ?
C96 C95 H95 119.3 . . ?
C91 C96 H96 119.9 . . ?
C95 C96 C91 120.1(4) . . ?
C95 C96 H96 119.9 . . ?
C98 C97 C94 112.6(4) . . ?
C98 C97 C99 108.4(5) . . ?
C98 C97 C100 108.4(5) . . ?
C99 C97 C94 110.3(4) . . ?
C99 C97 C100 109.7(5) . . ?
C100 C97 C94 107.4(4) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N5 C101 H10D 108.9 . . ?
N5 C101 H10E 108.9 . . ?
N5 C101 H10F 107.4 . . ?
N5 C101 H10G 107.4 . . ?
N5 C101 C102 113.2(5) . . ?
N5 C101 C1C 119.7(8) . . ?
H10D C101 H10E 107.7 . . ?
H10F C101 H10G 106.9 . . ?
C102 C101 H10D 108.9 . . ?
C102 C101 H10E 108.9 . . ?
C1C C101 H10F 107.4 . . ?
C1C C101 H10G 107.4 . . ?
H10H C105 H10I 107.0 . . ?
H10J C105 H10K 108.4 . . ?
C104 C105 H10H 107.5 . . ?
C104 C105 H10I 107.5 . . ?
C104 C105 C106 119.2(7) . . ?
C106 C105 H10H 107.5 . . ?
C106 C105 H10I 107.5 . . ?
C120 C105 H10J 110.1 . . ?
C120 C105 H10K 110.1 . . ?
C121 C105 H10J 110.1 . . ?
C121 C105 H10K 110.1 . . ?
C121 C105 C120 108.2(10) . . ?
N6 C108 H10L 108.8 . . ?
N6 C108 H10M 108.8 . . ?
N6 C108 H10N 109.8 . . ?
N6 C108 H10O 109.8 . . ?
N6 C108 C1A 109.5(8) . . ?
H10L C108 H10M 107.7 . . ?
H10N C108 H10O 108.2 . . ?
C107 C108 N6 113.8(6) . . ?
C107 C108 H10L 108.8 . . ?
C107 C108 H10M 108.8 . . ?
C1A C108 H10N 109.8 . . ?
C1A C108 H10O 109.8 . . ?
N7 C109 H10P 108.6 . . ?
N7 C109 H10Q 108.6 . . ?
N7 C109 C110 114.5(4) . . ?
H10P C109 H10Q 107.6 . . ?
C110 C109 H10P 108.6 . . ?
C110 C109 H10Q 108.6 . . ?
C109 C110 H11A 108.5 . . ?
C109 C110 H11B 108.5 . . ?
H11A C110 H11B 107.5 . . ?
C111 C110 C109 115.2(5) . . ?
C111 C110 H11A 108.5 . . ?
C111 C110 H11B 108.5 . . ?
C110 C111 H11C 108.5 . . ?
C110 C111 H11D 108.5 . . ?
C110 C111 C112 114.9(5) . . ?
H11C C111 H11D 107.5 . . ?
C112 C111 H11C 108.5 . . ?
C112 C111 H11D 108.5 . . ?
C111 C112 H11E 108.9 . . ?
C111 C112 H11F 108.9 . . ?
H11E C112 H11F 107.7 . . ?
C113 C112 C111 113.3(5) . . ?
C113 C112 H11E 108.9 . . ?
C113 C112 H11F 108.9 . . ?
C112 C113 H11G 109.0 . . ?
C112 C113 H11H 109.0 . . ?
C112 C113 C114 113.1(5) . . ?
H11G C113 H11H 107.8 . . ?
C114 C113 H11G 109.0 . . ?
C114 C113 H11H 109.0 . . ?
C113 C114 H11I 108.3 . . ?
C113 C114 H11J 108.3 . . ?
H11I C114 H11J 107.4 . . ?
C115 C114 C113 115.8(4) . . ?
C115 C114 H11I 108.3 . . ?
C115 C114 H11J 108.3 . . ?
C114 C115 H11K 107.9 . . ?
C114 C115 H11L 107.9 . . ?
H11K C115 H11L 107.2 . . ?
C116 C115 C114 117.8(4) . . ?
C116 C115 H11K 107.9 . . ?
C116 C115 H11L 107.9 . . ?
N8 C116 C115 113.7(4) . . ?
N8 C116 H11M 108.8 . . ?
N8 C116 H11N 108.8 . . ?
C115 C116 H11M 108.8 . . ?
C115 C116 H11N 108.8 . . ?
H11M C116 H11N 107.7 . . ?
O13 C119 H11O 109.5 . . ?
O13 C119 H11P 109.5 . . ?
O13 C119 H11Q 109.5 . . ?
H11O C119 H11P 109.5 . . ?
H11O C119 H11Q 109.5 . . ?
H11P C119 H11Q 109.5 . . ?
C101 C102 H10R 108.3 . . ?
C101 C102 H10S 108.3 . . ?
C101 C102 C103 116.1(6) . . ?
H10R C102 H10S 107.4 . . ?
C103 C102 H10R 108.3 . . ?
C103 C102 H10S 108.3 . . ?
C102 C103 H10T 108.2 . . ?
C102 C103 H10U 108.2 . . ?
H10T C103 H10U 107.4 . . ?
C104 C103 C102 116.2(6) . . ?
C104 C103 H10T 108.2 . . ?
C104 C103 H10U 108.2 . . ?
C105 C104 C103 111.8(6) . . ?
C105 C104 H10V 109.3 . . ?
C105 C104 H10W 109.3 . . ?
C103 C104 H10V 109.3 . . ?
C103 C104 H10W 109.3 . . ?
H10V C104 H10W 107.9 . . ?
C105 C106 H10X 107.4 . . ?
C105 C106 H10Y 107.4 . . ?
H10X C106 H10Y 106.9 . . ?
C107 C106 C105 119.8(7) . . ?
C107 C106 H10X 107.4 . . ?
C107 C106 H10Y 107.4 . . ?
C108 C107 C106 117.2(7) . . ?
C108 C107 H10Z 108.0 . . ?
C108 C107 H 108.0 . . ?
C106 C107 H10Z 108.0 . . ?
C106 C107 H 108.0 . . ?
H10Z C107 H 107.2 . . ?
C108 C1A H1AA 108.3 . . ?
C108 C1A H1AB 108.3 . . ?
C108 C1A C121 116.1(12) . . ?
H1AA C1A H1AB 107.4 . . ?
C121 C1A H1AA 108.3 . . ?
C121 C1A H1AB 108.3 . . ?
H1BA C1B H1BB 107.1 . . ?
C1C C1B H1BA 107.8 . . ?
C1C C1B H1BB 107.8 . . ?
C120 C1B H1BA 107.8 . . ?
C120 C1B H1BB 107.8 . . ?
C120 C1B C1C 118.0(17) . . ?
C101 C1C H1CA 108.9 . . ?
C101 C1C H1CB 108.9 . . ?
C1B C1C C101 113.3(15) . . ?
C1B C1C H1CA 108.9 . . ?
C1B C1C H1CB 108.9 . . ?
H1CA C1C H1CB 107.7 . . ?
C105 C120 H12A 108.3 . . ?
C105 C120 H12B 108.3 . . ?
C1B C120 C105 115.8(14) . . ?
C1B C120 H12A 108.3 . . ?
C1B C120 H12B 108.3 . . ?
H12A C120 H12B 107.4 . . ?
C105 C121 C1A 106.8(12) . . ?
C105 C121 H12C 110.4 . . ?
C105 C121 H12D 110.4 . . ?
C1A C121 H12C 110.4 . . ?
C1A C121 H12D 110.4 . . ?
H12C C121 H12D 108.6 . . ?
H9A O9 H9B 104.5 . . ?
H1 O10 HA 119.3 . . ?
C117 O11 H11 109.5 . . ?
O11 C117 H11R 109.5 . . ?
O11 C117 H11S 109.5 . . ?
O11 C117 H11T 109.5 . . ?
H11R C117 H11S 109.5 . . ?
H11R C117 H11T 109.5 . . ?
H11S C117 H11T 109.5 . . ?
C118 O12 H12 109.5 . . ?
O12 C118 H11U 109.5 . . ?
O12 C118 H11V 109.5 . . ?
O12 C118 H11W 109.5 . . ?
H11U C118 H11V 109.5 . . ?
H11U C118 H11W 109.5 . . ?
H11V C118 H11W 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C13 1.240(5) . ?
O2 C18 1.237(5) . ?
O3 C25 1.241(6) . ?
O4 C32 1.226(6) . ?
O5 C71 1.222(6) . ?
O6 C76 1.244(6) . ?
O7 C83 1.240(5) . ?
O8 C90 1.236(5) . ?
O13 H13 0.8400 . ?
O13 C119 1.365(12) . ?
N1 C12 1.414(5) . ?
N1 C13 1.384(6) . ?
N1 C43 1.458(6) . ?
N2 C16 1.403(6) . ?
N2 C18 1.371(5) . ?
N2 C50 1.491(6) . ?
N3 C25 1.360(6) . ?
N3 C26 1.418(6) . ?
N3 C51 1.482(6) . ?
N4 C29 1.396(6) . ?
N4 C32 1.400(6) . ?
N4 C58 1.480(6) . ?
N5 C70 1.398(6) . ?
N5 C71 1.409(7) . ?
N5 C101 1.455(7) . ?
N6 C74 1.412(6) . ?
N6 C76 1.357(6) . ?
N6 C108 1.495(6) . ?
N7 C83 1.364(6) . ?
N7 C84 1.421(5) . ?
N7 C109 1.469(6) . ?
N8 C87 1.414(6) . ?
N8 C90 1.383(6) . ?
N8 C116 1.478(6) . ?
C1 C2 1.541(8) . ?
C1 C3 1.545(7) . ?
C1 C4 1.536(7) . ?
C1 C5 1.507(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.419(7) . ?
C5 C10 1.386(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(6) . ?
C8 C9 1.401(6) . ?
C8 C13 1.456(7) . ?
C9 C10 1.402(6) . ?
C9 C11 1.457(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(6) . ?
C11 C17 1.398(6) . ?
C12 C14 1.398(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(6) . ?
C15 C16 1.419(6) . ?
C15 C20 1.470(6) . ?
C16 C17 1.384(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.478(6) . ?
C19 C20 1.410(6) . ?
C19 C24 1.388(6) . ?
C20 C21 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(6) . ?
C22 C23 1.418(6) . ?
C22 C25 1.475(7) . ?
C23 C24 1.397(6) . ?
C23 C27 1.459(6) . ?
C24 H24 0.9500 . ?
C26 C27 1.395(6) . ?
C26 C31 1.385(6) . ?
C27 C28 1.396(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(6) . ?
C29 C30 1.414(7) . ?
C30 C31 1.410(6) . ?
C30 C34 1.465(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.479(7) . ?
C33 C34 1.392(7) . ?
C33 C38 1.385(7) . ?
C34 C35 1.404(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.413(7) . ?
C36 C37 1.392(8) . ?
C36 C39 1.541(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.545(8) . ?
C39 C41 1.530(9) . ?
C39 C42 1.531(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.432(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.396(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.641(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.576(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.517(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.555(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.519(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.518(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.531(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.504(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.551(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.548(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.524(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.522(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.542(10) . ?
C59 C61 1.528(9) . ?
C59 C62 1.514(10) . ?
C59 C63 1.535(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.377(8) . ?
C63 C68 1.402(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.419(8) . ?
C66 C67 1.396(8) . ?
C66 C71 1.472(8) . ?
C67 C68 1.399(8) . ?
C67 C69 1.464(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.406(8) . ?
C69 C75 1.388(7) . ?
C70 C72 1.401(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.388(7) . ?
C73 C74 1.411(7) . ?
C73 C78 1.458(6) . ?
C74 C75 1.387(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.471(7) . ?
C77 C78 1.418(6) . ?
C77 C82 1.390(6) . ?
C78 C79 1.396(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.396(6) . ?
C80 C81 1.406(6) . ?
C80 C83 1.481(7) . ?
C81 C82 1.397(7) . ?
C81 C85 1.457(6) . ?
C82 H82 0.9500 . ?
C84 C85 1.409(6) . ?
C84 C89 1.393(6) . ?
C85 C86 1.389(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.390(6) . ?
C87 C88 1.415(6) . ?
C88 C89 1.384(6) . ?
C88 C92 1.459(6) . ?
C89 H89 0.9500 . ?
C90 C91 1.475(6) . ?
C91 C92 1.401(6) . ?
C91 C96 1.393(6) . ?
C92 C93 1.396(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.393(6) . ?
C94 C95 1.397(6) . ?
C94 C97 1.541(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.378(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.526(7) . ?
C97 C99 1.530(8) . ?
C97 C100 1.540(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.531(9) . ?
C101 C1C 1.599(18) . ?
C105 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C105 C104 1.483(10) . ?
C105 C106 1.569(12) . ?
C105 C120 1.699(19) . ?
C105 C121 1.539(17) . ?
C108 H10L 0.9900 . ?
C108 H10M 0.9900 . ?
C108 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 C107 1.466(10) . ?
C108 C1A 1.614(17) . ?
C109 H10P 0.9900 . ?
C109 H10Q 0.9900 . ?
C109 C110 1.521(8) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.517(9) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.556(9) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C113 1.528(8) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.542(8) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 C115 1.534(8) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.528(7) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C119 H11O 0.9800 . ?
C119 H11P 0.9800 . ?
C119 H11Q 0.9800 . ?
C102 H10R 0.9900 . ?
C102 H10S 0.9900 . ?
C102 C103 1.555(10) . ?
C103 H10T 0.9900 . ?
C103 H10U 0.9900 . ?
C103 C104 1.535(11) . ?
C104 H10V 0.9900 . ?
C104 H10W 0.9900 . ?
C106 H10X 0.9900 . ?
C106 H10Y 0.9900 . ?
C106 C107 1.519(12) . ?
C107 H10Z 0.9900 . ?
C107 H 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C121 1.62(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.55(2) . ?
C1B C120 1.54(2) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
O9 H9A 0.8696 . ?
O9 H9B 0.8701 . ?
O10 H1 0.87(3) . ?
O10 HA 0.8700 . ?
O11 H11 0.8400 . ?
O11 C117 1.419(12) . ?
C117 H11R 0.9800 . ?
C117 H11S 0.9800 . ?
C117 H11T 0.9800 . ?
O12 H12 0.8400 . ?
O12 C118 1.448(9) . ?
C118 H11U 0.9800 . ?
C118 H11V 0.9800 . ?
C118 H11W 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C18 C19 C20 163.8(4) . . . . ?
O2 C18 C19 C24 -19.0(6) . . . . ?
O4 C32 C33 C34 163.7(5) . . . . ?
O4 C32 C33 C38 -15.4(8) . . . . ?
O6 C76 C77 C78 166.2(4) . . . . ?
O6 C76 C77 C82 -13.0(6) . . . . ?
O8 C90 C91 C92 162.4(5) . . . . ?
O8 C90 C91 C96 -15.8(7) . . . . ?
N1 C12 C14 C15 -162.1(4) . . . . ?
N1 C43 C44 C45 -64.2(8) . . . . ?
N2 C16 C17 C11 -161.2(4) . . . . ?
N2 C18 C19 C20 -17.1(6) . . . . ?
N2 C18 C19 C24 160.1(4) . . . . ?
N3 C26 C27 C23 -23.1(6) . . . . ?
N3 C26 C27 C28 157.6(4) . . . . ?
N3 C26 C31 C30 -163.5(4) . . . . ?
N3 C51 C52 C53 54.7(7) . . . . ?
N4 C29 C30 C31 156.3(4) . . . . ?
N4 C29 C30 C34 -21.7(6) . . . . ?
N4 C32 C33 C34 -16.5(7) . . . . ?
N4 C32 C33 C38 164.4(5) . . . . ?
N5 C70 C72 C73 -162.3(4) . . . . ?
N5 C101 C102 C103 -77.8(7) . . . . ?
N5 C101 C1C C1B 44(2) . . . . ?
N6 C74 C75 C69 -162.9(5) . . . . ?
N6 C76 C77 C78 -13.3(6) . . . . ?
N6 C76 C77 C82 167.4(4) . . . . ?
N6 C108 C107 C106 59.1(9) . . . . ?
N6 C108 C1A C121 -68.6(13) . . . . ?
N7 C84 C85 C81 -20.1(6) . . . . ?
N7 C84 C85 C86 159.6(4) . . . . ?
N7 C84 C89 C88 -165.1(4) . . . . ?
N7 C109 C110 C111 -70.2(6) . . . . ?
N8 C87 C88 C89 157.9(4) . . . . ?
N8 C87 C88 C92 -22.4(6) . . . . ?
N8 C90 C91 C92 -17.2(6) . . . . ?
N8 C90 C91 C96 164.6(4) . . . . ?
C1 C5 C6 C7 177.9(4) . . . . ?
C1 C5 C10 C9 -178.5(4) . . . . ?
C2 C1 C5 C6 70.1(6) . . . . ?
C2 C1 C5 C10 -109.5(6) . . . . ?
C3 C1 C5 C6 -49.2(6) . . . . ?
C3 C1 C5 C10 131.2(5) . . . . ?
C4 C1 C5 C6 -168.1(5) . . . . ?
C4 C1 C5 C10 12.3(7) . . . . ?
C5 C6 C7 C8 0.5(7) . . . . ?
C6 C5 C10 C9 1.9(7) . . . . ?
C6 C7 C8 C9 2.1(7) . . . . ?
C6 C7 C8 C13 -180.0(5) . . . . ?
C7 C8 C9 C10 -2.7(6) . . . . ?
C7 C8 C9 C11 -178.5(4) . . . . ?
C7 C8 C13 O1 -11.5(7) . . . . ?
C7 C8 C13 N1 168.9(4) . . . . ?
C8 C9 C10 C5 0.7(7) . . . . ?
C8 C9 C11 C12 12.6(6) . . . . ?
C8 C9 C11 C17 -164.5(4) . . . . ?
C9 C8 C13 O1 166.4(4) . . . . ?
C9 C8 C13 N1 -13.3(7) . . . . ?
C9 C11 C12 N1 -19.1(6) . . . . ?
C9 C11 C12 C14 163.1(4) . . . . ?
C9 C11 C17 C16 -179.6(4) . . . . ?
C10 C5 C6 C7 -2.5(7) . . . . ?
C10 C9 C11 C12 -163.1(4) . . . . ?
C10 C9 C11 C17 19.8(6) . . . . ?
C11 C9 C10 C5 176.3(4) . . . . ?
C11 C12 C14 C15 15.6(6) . . . . ?
C12 N1 C13 O1 -172.8(4) . . . . ?
C12 N1 C13 C8 6.9(6) . . . . ?
C12 N1 C43 C44 85.9(6) . . . . ?
C12 C11 C17 C16 3.3(6) . . . . ?
C12 C14 C15 C16 4.8(6) . . . . ?
C12 C14 C15 C20 -175.2(4) . . . . ?
C13 N1 C12 C11 9.2(6) . . . . ?
C13 N1 C12 C14 -173.1(4) . . . . ?
C13 N1 C43 C44 -77.7(7) . . . . ?
C13 C8 C9 C10 179.5(4) . . . . ?
C13 C8 C9 C11 3.6(6) . . . . ?
C14 C15 C16 N2 157.3(4) . . . . ?
C14 C15 C16 C17 -20.8(6) . . . . ?
C14 C15 C20 C19 -166.4(4) . . . . ?
C14 C15 C20 C21 21.0(6) . . . . ?
C15 C16 C17 C11 16.9(6) . . . . ?
C15 C20 C21 C22 167.9(4) . . . . ?
C16 N2 C18 O2 -172.8(4) . . . . ?
C16 N2 C18 C19 8.1(6) . . . . ?
C16 N2 C50 C49 81.8(5) . . . . ?
C16 C15 C20 C19 13.6(6) . . . . ?
C16 C15 C20 C21 -159.0(4) . . . . ?
C17 C11 C12 N1 158.1(4) . . . . ?
C17 C11 C12 C14 -19.7(6) . . . . ?
C18 N2 C16 C15 11.7(6) . . . . ?
C18 N2 C16 C17 -170.3(4) . . . . ?
C18 N2 C50 C49 -85.4(5) . . . . ?
C18 C19 C20 C15 6.1(6) . . . . ?
C18 C19 C20 C21 179.0(4) . . . . ?
C18 C19 C24 C23 -175.3(4) . . . . ?
C19 C20 C21 C22 -4.6(6) . . . . ?
C20 C15 C16 N2 -22.8(6) . . . . ?
C20 C15 C16 C17 159.1(4) . . . . ?
C20 C19 C24 C23 1.9(6) . . . . ?
C20 C21 C22 C23 3.6(6) . . . . ?
C20 C21 C22 C25 -176.0(4) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C21 C22 C23 C27 -172.3(4) . . . . ?
C21 C22 C25 O3 -14.5(6) . . . . ?
C21 C22 C25 N3 167.3(4) . . . . ?
C22 C23 C24 C19 -2.9(6) . . . . ?
C22 C23 C27 C26 10.4(6) . . . . ?
C22 C23 C27 C28 -170.4(4) . . . . ?
C23 C22 C25 O3 165.9(4) . . . . ?
C23 C22 C25 N3 -12.2(6) . . . . ?
C23 C27 C28 C29 -174.9(4) . . . . ?
C24 C19 C20 C15 -171.1(4) . . . . ?
C24 C19 C20 C21 1.9(6) . . . . ?
C24 C23 C27 C26 -162.0(4) . . . . ?
C24 C23 C27 C28 17.3(6) . . . . ?
C25 N3 C26 C27 18.5(6) . . . . ?
C25 N3 C26 C31 -163.5(4) . . . . ?
C25 N3 C51 C52 -110.1(5) . . . . ?
C25 C22 C23 C24 179.8(4) . . . . ?
C25 C22 C23 C27 7.2(6) . . . . ?
C26 N3 C25 O3 -178.6(4) . . . . ?
C26 N3 C25 C22 -0.5(6) . . . . ?
C26 N3 C51 C52 56.6(6) . . . . ?
C26 C27 C28 C29 4.3(6) . . . . ?
C27 C23 C24 C19 169.4(4) . . . . ?
C27 C26 C31 C30 14.5(7) . . . . ?
C27 C28 C29 N4 -161.9(4) . . . . ?
C27 C28 C29 C30 17.3(6) . . . . ?
C28 C29 C30 C31 -22.9(6) . . . . ?
C28 C29 C30 C34 159.1(4) . . . . ?
C29 N4 C32 O4 -168.1(4) . . . . ?
C29 N4 C32 C33 12.1(7) . . . . ?
C29 N4 C58 C57 76.6(5) . . . . ?
C29 C30 C31 C26 7.2(6) . . . . ?
C29 C30 C34 C33 16.9(6) . . . . ?
C29 C30 C34 C35 -159.8(4) . . . . ?
C30 C34 C35 C36 175.1(5) . . . . ?
C31 C26 C27 C23 158.9(4) . . . . ?
C31 C26 C27 C28 -20.4(6) . . . . ?
C31 C30 C34 C33 -160.9(5) . . . . ?
C31 C30 C34 C35 22.4(7) . . . . ?
C32 N4 C29 C28 -174.0(4) . . . . ?
C32 N4 C29 C30 6.8(7) . . . . ?
C32 N4 C58 C57 -85.9(5) . . . . ?
C32 C33 C34 C30 2.2(7) . . . . ?
C32 C33 C34 C35 178.9(4) . . . . ?
C32 C33 C38 C37 -177.5(5) . . . . ?
C33 C34 C35 C36 -1.5(7) . . . . ?
C34 C30 C31 C26 -175.0(4) . . . . ?
C34 C33 C38 C37 3.4(8) . . . . ?
C34 C35 C36 C37 3.7(7) . . . . ?
C34 C35 C36 C39 -175.2(4) . . . . ?
C35 C36 C37 C38 -2.3(8) . . . . ?
C35 C36 C39 C40 -60.7(6) . . . . ?
C35 C36 C39 C41 59.0(6) . . . . ?
C35 C36 C39 C42 -179.2(5) . . . . ?
C36 C37 C38 C33 -1.2(8) . . . . ?
C37 C36 C39 C40 120.6(6) . . . . ?
C37 C36 C39 C41 -119.7(6) . . . . ?
C37 C36 C39 C42 2.1(7) . . . . ?
C38 C33 C34 C30 -178.8(5) . . . . ?
C38 C33 C34 C35 -2.0(7) . . . . ?
C39 C36 C37 C38 176.4(5) . . . . ?
C43 N1 C12 C11 -153.6(4) . . . . ?
C43 N1 C12 C14 24.2(6) . . . . ?
C43 N1 C13 O1 -9.6(7) . . . . ?
C43 N1 C13 C8 170.0(4) . . . . ?
C43 C44 C45 C46 91.9(8) . . . . ?
C44 C45 C46 C47 -162.4(6) . . . . ?
C45 C46 C47 C48 165.7(5) . . . . ?
C46 C47 C48 C49 -162.8(5) . . . . ?
C47 C48 C49 C50 89.9(6) . . . . ?
C48 C49 C50 N2 -67.0(6) . . . . ?
C50 N2 C16 C15 -154.7(4) . . . . ?
C50 N2 C16 C17 23.4(6) . . . . ?
C50 N2 C18 O2 -5.9(6) . . . . ?
C50 N2 C18 C19 175.0(4) . . . . ?
C51 N3 C25 O3 -12.6(7) . . . . ?
C51 N3 C25 C22 165.5(4) . . . . ?
C51 N3 C26 C27 -147.7(4) . . . . ?
C51 N3 C26 C31 30.3(6) . . . . ?
C51 C52 C53 C54 -87.5(7) . . . . ?
C52 C53 C54 C55 -53.6(7) . . . . ?
C53 C54 C55 C56 -172.5(5) . . . . ?
C54 C55 C56 C57 -167.4(5) . . . . ?
C55 C56 C57 C58 93.0(7) . . . . ?
C56 C57 C58 N4 -75.7(6) . . . . ?
C58 N4 C29 C28 24.6(6) . . . . ?
C58 N4 C29 C30 -154.6(4) . . . . ?
C58 N4 C32 O4 -6.2(7) . . . . ?
C58 N4 C32 C33 174.1(4) . . . . ?
C59 C63 C64 C65 -177.6(6) . . . . ?
C59 C63 C68 C67 178.9(5) . . . . ?
C60 C59 C63 C64 -114.8(7) . . . . ?
C60 C59 C63 C68 65.5(7) . . . . ?
C61 C59 C63 C64 4.9(9) . . . . ?
C61 C59 C63 C68 -174.8(7) . . . . ?
C62 C59 C63 C64 125.4(7) . . . . ?
C62 C59 C63 C68 -54.3(8) . . . . ?
C63 C64 C65 C66 -1.8(9) . . . . ?
C64 C63 C68 C67 -0.9(8) . . . . ?
C64 C65 C66 C67 0.1(8) . . . . ?
C64 C65 C66 C71 177.0(5) . . . . ?
C65 C66 C67 C68 1.1(7) . . . . ?
C65 C66 C67 C69 -175.2(5) . . . . ?
C65 C66 C71 O5 -12.5(8) . . . . ?
C65 C66 C71 N5 167.1(5) . . . . ?
C66 C67 C68 C63 -0.7(8) . . . . ?
C66 C67 C69 C70 10.9(7) . . . . ?
C66 C67 C69 C75 -167.9(5) . . . . ?
C67 C66 C71 O5 164.2(5) . . . . ?
C67 C66 C71 N5 -16.2(7) . . . . ?
C67 C69 C70 N5 -22.4(7) . . . . ?
C67 C69 C70 C72 159.3(4) . . . . ?
C67 C69 C75 C74 -174.5(5) . . . . ?
C68 C63 C64 C65 2.2(9) . . . . ?
C68 C67 C69 C70 -165.2(5) . . . . ?
C68 C67 C69 C75 15.9(8) . . . . ?
C69 C67 C68 C63 175.3(5) . . . . ?
C69 C70 C72 C73 16.0(7) . . . . ?
C70 N5 C71 O5 -175.4(5) . . . . ?
C70 N5 C71 C66 5.0(7) . . . . ?
C70 N5 C101 C102 77.8(6) . . . . ?
C70 N5 C101 C1C 42.7(12) . . . . ?
C70 C69 C75 C74 6.7(7) . . . . ?
C70 C72 C73 C74 4.7(7) . . . . ?
C70 C72 C73 C78 -176.4(4) . . . . ?
C71 N5 C70 C69 14.1(7) . . . . ?
C71 N5 C70 C72 -167.6(4) . . . . ?
C71 N5 C101 C102 -86.1(6) . . . . ?
C71 N5 C101 C1C -121.2(11) . . . . ?
C71 C66 C67 C68 -175.6(5) . . . . ?
C71 C66 C67 C69 8.1(7) . . . . ?
C72 C73 C74 N6 157.2(4) . . . . ?
C72 C73 C74 C75 -19.8(6) . . . . ?
C72 C73 C78 C77 -166.0(4) . . . . ?
C72 C73 C78 C79 19.9(7) . . . . ?
C73 C74 C75 C69 14.0(7) . . . . ?
C73 C78 C79 C80 173.2(4) . . . . ?
C74 N6 C76 O6 -174.9(4) . . . . ?
C74 N6 C76 C77 4.6(6) . . . . ?
C74 N6 C108 C107 53.6(7) . . . . ?
C74 N6 C108 C1A 92.5(8) . . . . ?
C74 C73 C78 C77 12.9(6) . . . . ?
C74 C73 C78 C79 -161.2(4) . . . . ?
C75 C69 C70 N5 156.5(4) . . . . ?
C75 C69 C70 C72 -21.8(7) . . . . ?
C76 N6 C74 C73 13.0(7) . . . . ?
C76 N6 C74 C75 -170.1(5) . . . . ?
C76 N6 C108 C107 -112.8(6) . . . . ?
C76 N6 C108 C1A -73.9(8) . . . . ?
C76 C77 C78 C73 4.4(6) . . . . ?
C76 C77 C78 C79 178.8(4) . . . . ?
C76 C77 C82 C81 -177.6(4) . . . . ?
C77 C78 C79 C80 -0.9(6) . . . . ?
C78 C73 C74 N6 -21.8(6) . . . . ?
C78 C73 C74 C75 161.2(4) . . . . ?
C78 C77 C82 C81 3.2(6) . . . . ?
C78 C79 C80 C81 2.6(6) . . . . ?
C78 C79 C80 C83 -177.8(4) . . . . ?
C79 C80 C81 C82 -1.5(6) . . . . ?
C79 C80 C81 C85 -174.1(4) . . . . ?
C79 C80 C83 O7 -11.7(6) . . . . ?
C79 C80 C83 N7 167.7(4) . . . . ?
C80 C81 C82 C77 -1.5(6) . . . . ?
C80 C81 C85 C84 9.9(6) . . . . ?
C80 C81 C85 C86 -169.7(4) . . . . ?
C81 C80 C83 O7 167.8(4) . . . . ?
C81 C80 C83 N7 -12.8(6) . . . . ?
C81 C85 C86 C87 -175.3(4) . . . . ?
C82 C77 C78 C73 -176.4(4) . . . . ?
C82 C77 C78 C79 -1.9(6) . . . . ?
C82 C81 C85 C84 -162.5(4) . . . . ?
C82 C81 C85 C86 17.9(6) . . . . ?
C83 N7 C84 C85 13.9(6) . . . . ?
C83 N7 C84 C89 -166.8(4) . . . . ?
C83 N7 C109 C110 -81.7(5) . . . . ?
C83 C80 C81 C82 179.0(4) . . . . ?
C83 C80 C81 C85 6.4(6) . . . . ?
C84 N7 C83 O7 -178.0(4) . . . . ?
C84 N7 C83 C80 2.6(6) . . . . ?
C84 N7 C109 C110 85.3(5) . . . . ?
C84 C85 C86 C87 5.1(6) . . . . ?
C85 C81 C82 C77 170.9(4) . . . . ?
C85 C84 C89 C88 14.2(6) . . . . ?
C85 C86 C87 N8 -163.4(4) . . . . ?
C85 C86 C87 C88 15.1(6) . . . . ?
C86 C87 C88 C89 -20.6(6) . . . . ?
C86 C87 C88 C92 159.1(4) . . . . ?
C87 N8 C90 O8 -172.0(4) . . . . ?
C87 N8 C90 C91 7.6(6) . . . . ?
C87 N8 C116 C115 79.5(5) . . . . ?
C87 C88 C89 C84 6.0(6) . . . . ?
C87 C88 C92 C91 12.6(6) . . . . ?
C87 C88 C92 C93 -161.6(4) . . . . ?
C88 C92 C93 C94 173.9(4) . . . . ?
C89 C84 C85 C81 160.7(4) . . . . ?
C89 C84 C85 C86 -19.7(6) . . . . ?
C89 C88 C92 C91 -167.7(4) . . . . ?
C89 C88 C92 C93 18.1(7) . . . . ?
C90 N8 C87 C86 -169.4(4) . . . . ?
C90 N8 C87 C88 12.1(6) . . . . ?
C90 N8 C116 C115 -87.2(5) . . . . ?
C90 C91 C92 C88 7.0(6) . . . . ?
C90 C91 C92 C93 -178.6(4) . . . . ?
C90 C91 C96 C95 179.1(5) . . . . ?
C91 C92 C93 C94 -0.3(7) . . . . ?
C92 C88 C89 C84 -173.7(4) . . . . ?
C92 C91 C96 C95 0.8(7) . . . . ?
C92 C93 C94 C95 0.6(7) . . . . ?
C92 C93 C94 C97 -176.5(4) . . . . ?
C93 C94 C95 C96 -0.1(7) . . . . ?
C93 C94 C97 C98 -174.5(5) . . . . ?
C93 C94 C97 C99 -53.3(6) . . . . ?
C93 C94 C97 C100 66.2(6) . . . . ?
C94 C95 C96 C91 -0.6(8) . . . . ?
C95 C94 C97 C98 8.6(7) . . . . ?
C95 C94 C97 C99 129.8(5) . . . . ?
C95 C94 C97 C100 -110.7(5) . . . . ?
C96 C91 C92 C88 -174.8(4) . . . . ?
C96 C91 C92 C93 -0.3(7) . . . . ?
C97 C94 C95 C96 176.9(5) . . . . ?
C101 N5 C70 C69 -149.5(5) . . . . ?
C101 N5 C70 C72 28.8(6) . . . . ?
C101 N5 C71 O5 -11.7(7) . . . . ?
C101 N5 C71 C66 168.7(4) . . . . ?
C101 C102 C103 C104 97.8(8) . . . . ?
C105 C106 C107 C108 -87.7(11) . . . . ?
C108 N6 C74 C73 -152.6(5) . . . . ?
C108 N6 C74 C75 24.3(7) . . . . ?
C108 N6 C76 O6 -9.1(7) . . . . ?
C108 N6 C76 C77 170.4(4) . . . . ?
C108 C1A C121 C105 93.7(15) . . . . ?
C109 N7 C83 O7 -11.4(6) . . . . ?
C109 N7 C83 C80 169.2(4) . . . . ?
C109 N7 C84 C85 -152.3(4) . . . . ?
C109 N7 C84 C89 26.9(6) . . . . ?
C109 C110 C111 C112 90.8(6) . . . . ?
C110 C111 C112 C113 -158.7(5) . . . . ?
C111 C112 C113 C114 170.8(5) . . . . ?
C112 C113 C114 C115 -165.1(4) . . . . ?
C113 C114 C115 C116 92.7(6) . . . . ?
C114 C115 C116 N8 -66.3(6) . . . . ?
C116 N8 C87 C86 24.5(6) . . . . ?
C116 N8 C87 C88 -154.0(4) . . . . ?
C116 N8 C90 O8 -5.6(7) . . . . ?
C116 N8 C90 C91 174.0(4) . . . . ?
C102 C103 C104 C105 -173.9(6) . . . . ?
C104 C105 C106 C107 -53.0(11) . . . . ?
C106 C105 C104 C103 -178.6(6) . . . . ?
C1C C1B C120 C105 87(2) . . . . ?
C120 C105 C121 C1A 170.1(11) . . . . ?
C120 C1B C1C C101 -158.4(16) . . . . ?
C121 C105 C120 C1B 84.3(17) . . . . ?
