#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:59:34 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571055.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_1571055
loop_
_publ_author_name
'An, Dongyue'
'Zhang, Rong'
'Zhu, Jiangyu'
'Wang, Teng'
'Zhao, Yan'
'Lu, Xuefeng'
'Liu, Yunqi'
_publ_section_title
;
 From π-conjugated macrocycles to heterocycloarenes based on
 benzo[2,1-b:3,4-b']dithiophene (BDTh): size- and
 geometry-dependent host-guest properties.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4590
_journal_page_last               4601
_journal_paper_doi               10.1039/d3sc05074b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C88 H88 O8 S4)'
_chemical_formula_sum            'C176 H176 O16 S8'
_chemical_formula_weight         2803.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-06-25 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                107.2940(10)
_cell_angle_beta                 108.1540(10)
_cell_angle_gamma                109.7120(10)
_cell_formula_units_Z            2
_cell_length_a                   19.1086(4)
_cell_length_b                   21.5706(5)
_cell_length_c                   22.0668(6)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.08
_cell_measurement_theta_min      2.52
_cell_volume                     7266.8(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.389
_diffrn_reflns_theta_min         2.436
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0823 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.8513.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1953
_refine_ls_number_reflns         26462
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0901P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15251
_reflns_number_total             26462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05074b2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 1571054--1571057.cif.'
_cod_database_code               1571055
_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   0.825
_shelx_estimated_absorpt_t_min   0.776
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C165-C166
 1.53 with sigma of 0.02
 C165-C175
 1.53 with sigma of 0.02
 C151-C152 \\sim C74-C1A
 with sigma of 0.02
 C150-C151 \\sim C150-C74
 with sigma of 0.02
 C150-C152 \\sim C150-C1A
 with sigma of 0.04
 C73-C75 \\sim C73-C75A
 with sigma of 0.02
 C75-C76 \\sim C75A-C76A
 with sigma of 0.02
 C73-C76 \\sim C73-C76A
 with sigma of 0.04
 C75-C178 \\sim C75A-C177
 with sigma of 0.04
 C76-C178 \\sim C76A-C177
 with sigma of 0.02
 C158-C160 \\sim C179-C1C
 with sigma of 0.04
 C159-C160 \\sim C1B-C1C
 with sigma of 0.02
 C158-C159 \\sim C179-C1B
 with sigma of 0.02
 C157-C158 \\sim C157-C179
 with sigma of 0.02
 C157-C159 \\sim C157-C1B
 with sigma of 0.04
 C62-C64 \\sim C62-C64A
 with sigma of 0.04
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C63-C64 \\sim C63A-C64A
 with sigma of 0.02
 O9-C175 \\sim O9-C180
 with sigma of 0.02
 C166-C175 \\sim C1E-C180
 with sigma of 0.04
 O9-C165 \\sim O9-C1D
 with sigma of 0.04
 C166-C176 \\sim C1E-C1F
 with sigma of 0.02
 C165-C176 \\sim C1D-C1F
 with sigma of 0.04
 C166-C165 \\sim C1E-C1D
 with sigma of 0.02
 C165-C175 \\sim C1D-C180
 with sigma of 0.02
3. Rigid bond restraints
 C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C63, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O9, C175
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C158, C159
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C160, C159
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C165, C166
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C176, C166
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Rigid body (RIGU) restrains
 C158, C179, C159, C1B, C1C, C160, C157
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C150, C151, C74, C1A, C152, C149
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C180, C175, C1D, C165, C1E, C166, C1F, C176, C75, C75A, C73, C76, C76A, C178,
 C177
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H15C)=Sof(H15D)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C151)=Sof(H15E)=Sof(H15F)=Sof(C152)=Sof(H15G)=
 Sof(H15H)=Sof(H15I)=FVAR(1)
 Sof(H73C)=Sof(H73D)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76C)=
 Sof(H76D)=Sof(C177)=Sof(H17W)=Sof(H17X)=Sof(H17Y)=1-FVAR(2)
 Sof(H73A)=Sof(H73B)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=
 Sof(C178)=Sof(H17T)=Sof(H17U)=Sof(H17V)=FVAR(2)
 Sof(H15U)=Sof(H15V)=Sof(C179)=Sof(H17R)=Sof(H17S)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(3)
 Sof(H15S)=Sof(H15T)=Sof(C158)=Sof(H15W)=Sof(H15X)=Sof(C159)=Sof(H15Y)=Sof(H)=
 Sof(C160)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(3)
 Sof(H62C)=Sof(H62D)=Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64D)=
 Sof(H64E)=Sof(H64F)=1-FVAR(4)
 Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=FVAR(4)
 Sof(C180)=Sof(H18A)=Sof(H18B)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=
 Sof(H1EB)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1-FVAR(5)
 Sof(C166)=Sof(H16O)=Sof(H16P)=Sof(C165)=Sof(H16Q)=Sof(H16R)=Sof(C175)=
 Sof(H17M)=Sof(H17N)=Sof(C176)=Sof(H17O)=Sof(H17P)=Sof(H17Q)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C61(H61A,H61B), C62(H62A,
 H62B), C62(H62C,H62D), C63(H63A,H63B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C73(H73A,H73B),
  C73(H73C,H73D), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C81(H81A,
 H81B), C82(H82A,H82B), C83(H83A,H83B), C85(H85A,H85B), C86(H86A,H86B),
 C87(H87A,H87B), C145(H14A,H14B), C146(H14C,H14D), C147(H14E,H14F), C149(H14J,
 H14K), C150(H15A,H15B), C150(H15C,H15D), C151(H15E,H15F), C153(H15J,H15K),
 C154(H15L,H15M), C155(H15N,H15O), C157(H15S,H15T), C157(H15U,H15V), C158(H15W,
 H15X), C159(H15Y,H), C161(H16D,H16E), C162(H16F,H16G), C163(H16H,H16I),
 C167(H16M,H16N), C166(H16O,H16P), C165(H16Q,H16R), C168(H16S,H16T), C169(H16U,
 H16V), C171(H17D,H17E), C172(H17F,H17G), C173(H17H,H17I), C175(H17M,H17N),
 C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C75A(H75C,H75D), C76A(H76C,
 H76D), C179(H17R,H17S), C1B(H1BA,H1BB), C63A(H63C,H63D), C180(H18A,H18B),
 C1D(H1DA,H1DB), C1E(H1EA,H1EB)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C16(H16), C21(H21), C24(H24), C25(H25),
 C26(H26), C38(H38), C37(H37), C41(H41), C44(H44), C49(H49), C52(H52), C53(H53),
  C54(H54), C98(H98), C99(H99), C103(H103), C106(H106), C111(H111), C114(H114),
 C115(H115), C116(H116), C126(H126), C127(H127), C131(H131), C134(H134),
 C139(H139), C142(H142), C143(H143), C144(H144)
6.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C72(H72A,H72B,
 H72C), C80(H80A,H80B,H80C), C84(H84A,H84B,H84C), C88(H88A,H88B,H88C),
 C148(H14G,H14H,H14I), C152(H15G,H15H,H15I), C156(H15P,H15Q,H15R), C160(H16A,
 H16B,H16C), C164(H16J,H16K,H16L), C170(H17A,H17B,H17C), C174(H17J,H17K,H17L),
 C176(H17O,H17P,H17Q), C1A(H1AA,H1AB,H1AC), C178(H17T,H17U,H17V), C177(H17W,
 H17X,H17Y), C1C(H1CA,H1CB,H1CC), C64A(H64D,H64E,H64F), C1F(H1FA,H1FB,H1FC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
S1 S 0.64201(6) 0.37992(5) 0.84256(5) 0.0364(2) Uani 1 1 d . . . . .
C1 C 0.6973(2) 0.3338(2) 0.86243(19) 0.0338(8) Uani 1 1 d . . . . .
O1 O 0.91714(16) 0.38857(16) 0.97050(15) 0.0470(7) Uani 1 1 d . . . . .
S2 S 0.56495(6) 0.19946(5) 0.75560(5) 0.0354(2) Uani 1 1 d . . . . .
C2 C 0.7819(2) 0.3798(2) 0.9115(2) 0.0357(8) Uani 1 1 d . . . . .
O2 O 0.85292(18) 0.23797(16) 0.89565(15) 0.0471(7) Uani 1 1 d . . . . .
S3 S 0.31081(6) 0.18202(5) 0.54677(5) 0.0343(2) Uani 1 1 d . . . . .
C3 C 0.8326(2) 0.3457(2) 0.9245(2) 0.0386(9) Uani 1 1 d . . . . .
O3 O 0.40983(18) -0.18949(14) 0.46535(15) 0.0420(6) Uani 1 1 d . . . . .
S4 S 0.38925(6) 0.36456(5) 0.63579(5) 0.0344(2) Uani 1 1 d . . . . .
C4 C 0.8010(2) 0.2702(2) 0.8869(2) 0.0391(9) Uani 1 1 d . . . . .
O4 O 0.29506(18) -0.18905(14) 0.34968(14) 0.0446(7) Uani 1 1 d . . . . .
S6 S 0.40156(6) 0.14255(5) 0.81134(6) 0.0407(2) Uani 1 1 d . . . . .
C6 C 0.6649(2) 0.2577(2) 0.8253(2) 0.0343(8) Uani 1 1 d . . . . .
O6 O 0.25677(18) 0.35914(15) 0.39696(14) 0.0430(7) Uani 1 1 d . . . . .
O7 O 0.68348(18) 0.78680(15) 0.83124(16) 0.0482(7) Uani 1 1 d . . . . .
S7 S 0.16725(6) 0.16538(5) 0.62964(5) 0.0359(2) Uani 1 1 d . . . . .
C7 C 0.6695(2) 0.1462(2) 0.7837(2) 0.0362(8) Uani 1 1 d . . . . .
O8 O 0.82460(17) 0.79173(14) 0.92945(15) 0.0465(7) Uani 1 1 d . . . . .
S8 S 0.26460(6) 0.34710(5) 0.73574(5) 0.0371(2) Uani 1 1 d . . . . .
C8 C 0.5900(2) 0.1284(2) 0.7369(2) 0.0342(8) Uani 1 1 d . . . . .
O9 O 0.73468(18) 0.29036(17) 1.05638(15) 0.0514(7) Uani 1 1 d D U . . .
C9 C 0.5360(2) 0.0598(2) 0.6742(2) 0.0329(8) Uani 1 1 d . . . . .
O10 O 0.65334(19) 0.13689(16) 0.96549(16) 0.0526(8) Uani 1 1 d . . . . .
C10 C 0.5627(2) 0.0055(2) 0.6615(2) 0.0363(9) Uani 1 1 d . . . . .
O11 O 0.21159(19) -0.23273(15) 0.48682(16) 0.0492(7) Uani 1 1 d . . . . .
C11 C 0.6416(3) 0.0220(2) 0.7134(2) 0.0417(9) Uani 1 1 d . . . . .
H11 H 0.658759 -0.015009 0.707312 0.050 Uiso 1 1 calc R U . . .
O12 O 0.09073(17) -0.22262(14) 0.38999(15) 0.0443(7) Uani 1 1 d . . . . .
C12 C 0.6933(3) 0.0894(2) 0.7718(2) 0.0400(9) Uani 1 1 d . . . . .
H12 H 0.745810 0.098456 0.804823 0.048 Uiso 1 1 calc R U . . .
O13 O 0.04118(17) 0.22142(15) 0.42884(14) 0.0420(6) Uani 1 1 d . . . . .
C13 C 0.5120(2) -0.0592(2) 0.5958(2) 0.0384(9) Uani 1 1 d . . . . .
H13 H 0.526944 -0.097580 0.587260 0.046 Uiso 1 1 calc R U . . .
O14 O 0.10868(18) 0.37127(15) 0.52147(15) 0.0442(7) Uani 1 1 d . . . . .
C14 C 0.4409(2) -0.0683(2) 0.5435(2) 0.0377(9) Uani 1 1 d . . . . .
O15 O 0.61177(19) 0.75470(15) 0.95278(16) 0.0499(7) Uani 1 1 d . . . . .
C15 C 0.4156(2) -0.01248(19) 0.5564(2) 0.0346(8) Uani 1 1 d . . . . .
O16 O 0.72459(17) 0.74358(15) 1.05764(15) 0.0469(7) Uani 1 1 d . . . . .
C16 C 0.4622(2) 0.0487(2) 0.6223(2) 0.0345(8) Uani 1 1 d . . . . .
H16 H 0.443502 0.084283 0.632820 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3928(2) -0.1312(2) 0.4730(2) 0.0385(9) Uani 1 1 d . . . . .
C18 C 0.3332(3) -0.1330(2) 0.4181(2) 0.0383(9) Uani 1 1 d . . . . .
C19 C 0.3102(2) -0.07461(19) 0.4278(2) 0.0358(8) Uani 1 1 d . . . . .
C21 C 0.3249(2) 0.03845(19) 0.5092(2) 0.0340(8) Uani 1 1 d . . . . .
H21 H 0.344528 0.073680 0.556600 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3482(2) -0.0165(2) 0.4989(2) 0.0342(8) Uani 1 1 d . . . . .
C22 C 0.2740(2) 0.0438(2) 0.4527(2) 0.0352(8) Uani 1 1 d . . . . .
C23 C 0.2386(2) -0.0118(2) 0.3811(2) 0.0364(9) Uani 1 1 d . . . . .
C24 C 0.2546(2) -0.0716(2) 0.3715(2) 0.0385(9) Uani 1 1 d . . . . .
H24 H 0.226750 -0.111613 0.325081 0.046 Uiso 1 1 calc R U . . .
C25 C 0.1947(2) 0.0008(2) 0.3244(2) 0.0410(9) Uani 1 1 d . . . . .
H25 H 0.166470 -0.037405 0.276891 0.049 Uiso 1 1 calc R U . . .
C26 C 0.1915(2) 0.0656(2) 0.3356(2) 0.0380(9) Uani 1 1 d . . . . .
H26 H 0.163732 0.072315 0.295998 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2299(2) 0.1233(2) 0.4067(2) 0.0343(8) Uani 1 1 d . . . . .
C28 C 0.2655(2) 0.1090(2) 0.4628(2) 0.0338(8) Uani 1 1 d . . . . .
C29 C 0.2895(2) 0.2368(2) 0.5075(2) 0.0356(8) Uani 1 1 d . . . . .
C30 C 0.2453(2) 0.1994(2) 0.4334(2) 0.0347(8) Uani 1 1 d . . . . .
C31 C 0.2323(2) 0.2417(2) 0.3964(2) 0.0379(9) Uani 1 1 d . . . . .
C32 C 0.2666(2) 0.3183(2) 0.4337(2) 0.0369(9) Uani 1 1 d . . . . .
C33 C 0.3130(2) 0.3553(2) 0.5090(2) 0.0357(8) Uani 1 1 d . . . . .
C34 C 0.3226(2) 0.3129(2) 0.5450(2) 0.0337(8) Uani 1 1 d . . . . .
C35 C 0.4088(2) 0.4453(2) 0.6265(2) 0.0349(8) Uani 1 1 d . . . . .
C36 C 0.3629(2) 0.4338(2) 0.5582(2) 0.0376(9) Uani 1 1 d . . . . .
C38 C 0.4297(3) 0.5665(2) 0.6003(2) 0.0441(10) Uani 1 1 d . . . . .
H38 H 0.433881 0.607885 0.591713 0.053 Uiso 1 1 calc R U . . .
C37 C 0.3730(3) 0.4976(2) 0.5468(2) 0.0427(10) Uani 1 1 d . . . . .
H37 H 0.339598 0.491744 0.501312 0.051 Uiso 1 1 calc R U . . .
C39 C 0.4829(2) 0.5781(2) 0.6687(2) 0.0393(9) Uani 1 1 d . . . . .
C40 C 0.4730(2) 0.5160(2) 0.6821(2) 0.0365(9) Uani 1 1 d . . . . .
C41 C 0.5303(2) 0.5238(2) 0.7447(2) 0.0362(9) Uani 1 1 d . . . . .
H41 H 0.520453 0.482199 0.754087 0.043 Uiso 1 1 calc R U . . .
C42 C 0.6016(2) 0.5904(2) 0.7940(2) 0.0368(9) Uani 1 1 d . . . . .
C43 C 0.6100(3) 0.6544(2) 0.7837(2) 0.0396(9) Uani 1 1 d . . . . .
C44 C 0.5506(3) 0.6477(2) 0.7227(2) 0.0439(10) Uani 1 1 d . . . . .
H44 H 0.555596 0.690720 0.717119 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6846(3) 0.7238(2) 0.8350(2) 0.0406(9) Uani 1 1 d . . . . .
C46 C 0.7499(2) 0.7264(2) 0.8852(2) 0.0404(9) Uani 1 1 d . . . . .
C47 C 0.7480(2) 0.6616(2) 0.8936(2) 0.0383(9) Uani 1 1 d . . . . .
C48 C 0.6700(2) 0.5942(2) 0.8507(2) 0.0362(9) Uani 1 1 d . . . . .
C49 C 0.6657(2) 0.5321(2) 0.8582(2) 0.0373(9) Uani 1 1 d . . . . .
H49 H 0.613361 0.488434 0.832647 0.045 Uiso 1 1 calc R U . . .
C50 C 0.7353(2) 0.5309(2) 0.9018(2) 0.0354(8) Uani 1 1 d . . . . .
C51 C 0.8137(2) 0.5964(2) 0.9432(2) 0.0386(9) Uani 1 1 d . . . . .
C52 C 0.8165(2) 0.6617(2) 0.9395(2) 0.0422(9) Uani 1 1 d . . . . .
H52 H 0.866946 0.706853 0.969496 0.051 Uiso 1 1 calc R U . . .
C53 C 0.8843(3) 0.5903(2) 0.9829(2) 0.0466(10) Uani 1 1 d . . . . .
H53 H 0.936379 0.633864 1.013560 0.056 Uiso 1 1 calc R U . . .
C54 C 0.8797(3) 0.5247(2) 0.9784(2) 0.0446(10) Uani 1 1 d . . . . .
H54 H 0.928439 0.523331 1.005091 0.054 Uiso 1 1 calc R U . . .
C55 C 0.8018(2) 0.4572(2) 0.9337(2) 0.0379(9) Uani 1 1 d . . . . .
C56 C 0.7323(2) 0.4636(2) 0.8990(2) 0.0364(9) Uani 1 1 d . . . . .
C57 C 0.9372(3) 0.4145(3) 1.0447(2) 0.0527(11) Uani 1 1 d . . . . .
H57A H 0.895041 0.428093 1.052414 0.063 Uiso 1 1 calc R U . . .
H57B H 0.992403 0.459348 1.073350 0.063 Uiso 1 1 calc R U . . .
C58 C 0.9396(4) 0.3577(3) 1.0700(3) 0.0659(14) Uani 1 1 d . . . . .
H58A H 0.982444 0.344645 1.063148 0.079 Uiso 1 1 calc R U . . .
H58B H 0.884682 0.312499 1.040970 0.079 Uiso 1 1 calc R U . . .
C59 C 0.9598(4) 0.3857(4) 1.1492(3) 0.0888(19) Uani 1 1 d . . . . .
H59A H 1.012815 0.432686 1.177506 0.107 Uiso 1 1 calc R U . . .
H59B H 0.915060 0.396165 1.155200 0.107 Uiso 1 1 calc R U . . .
O5 O 0.18993(17) 0.20726(15) 0.32301(14) 0.0419(6) Uani 1 1 d . . . . .
S5 S 0.49644(6) 0.32101(5) 0.91412(6) 0.0406(2) Uani 1 1 d . . . . .
C5 C 0.7156(2) 0.2242(2) 0.8355(2) 0.0365(9) Uani 1 1 d . . . . .
C60 C 0.9677(7) 0.3331(5) 1.1780(5) 0.145(4) Uani 1 1 d . . . . .
H60A H 0.913271 0.288881 1.154598 0.218 Uiso 1 1 calc R U . . .
H60B H 0.986359 0.356295 1.229544 0.218 Uiso 1 1 calc R U . . .
H60C H 1.008571 0.319290 1.168798 0.218 Uiso 1 1 calc R U . . .
C61 C 0.8966(3) 0.2449(2) 0.8524(3) 0.0509(11) Uani 1 1 d . . . . .
H61A H 0.935820 0.297430 0.869884 0.061 Uiso 1 1 calc R U . . .
H61B H 0.855935 0.225405 0.801966 0.061 Uiso 1 1 calc R U . . .
C62 C 0.9430(3) 0.2024(3) 0.8579(3) 0.0702(15) Uani 1 1 d D U . . .
H62A H 0.904546 0.151994 0.847294 0.084 Uiso 0.669(13) 1 calc R U P A 1
H62B H 0.988037 0.226215 0.907432 0.084 Uiso 0.669(13) 1 calc R U P A 1
H62C H 0.907011 0.151286 0.819321 0.084 Uiso 0.331(13) 1 calc R U P A 2
H62D H 0.956876 0.200370 0.904179 0.084 Uiso 0.331(13) 1 calc R U P A 2
C63 C 0.9826(5) 0.1976(5) 0.8047(5) 0.058(2) Uani 0.669(13) 1 d D U P A 1
H63A H 0.993025 0.154609 0.795204 0.069 Uiso 0.669(13) 1 calc R U P A 1
H63B H 0.943197 0.191028 0.758772 0.069 Uiso 0.669(13) 1 calc R U P A 1
C64 C 1.0639(5) 0.2675(5) 0.8370(5) 0.068(3) Uani 0.669(13) 1 d D U P A 1
H64A H 1.091085 0.262520 0.806101 0.101 Uiso 0.669(13) 1 calc R U P A 1
H64B H 1.100805 0.276155 0.884310 0.101 Uiso 0.669(13) 1 calc R U P A 1
H64C H 1.052482 0.309269 0.841416 0.101 Uiso 0.669(13) 1 calc R U P A 1
C65 C 0.4555(3) -0.2000(2) 0.4254(2) 0.0452(10) Uani 1 1 d . . . . .
H65A H 0.513554 -0.159030 0.451634 0.054 Uiso 1 1 calc R U . . .
H65B H 0.428126 -0.201887 0.378234 0.054 Uiso 1 1 calc R U . . .
C66 C 0.4554(3) -0.2716(2) 0.4165(2) 0.0513(11) Uani 1 1 d . . . . .
H66A H 0.482170 -0.282753 0.385871 0.062 Uiso 1 1 calc R U . . .
H66B H 0.396726 -0.311233 0.391524 0.062 Uiso 1 1 calc R U . . .
C67 C 0.5004(3) -0.2722(3) 0.4865(3) 0.0622(13) Uani 1 1 d . . . . .
H67A H 0.478618 -0.254702 0.519530 0.075 Uiso 1 1 calc R U . . .
H67B H 0.560698 -0.237021 0.508462 0.075 Uiso 1 1 calc R U . . .
C68 C 0.4907(4) -0.3478(4) 0.4780(4) 0.092(2) Uani 1 1 d . . . . .
H68A H 0.431545 -0.382279 0.459004 0.138 Uiso 1 1 calc R U . . .
H68B H 0.522800 -0.343906 0.524563 0.138 Uiso 1 1 calc R U . . .
H68C H 0.511667 -0.365802 0.444944 0.138 Uiso 1 1 calc R U . . .
C69 C 0.2345(3) -0.2594(2) 0.3367(3) 0.0527(11) Uani 1 1 d . . . . .
H69A H 0.179694 -0.260615 0.326433 0.063 Uiso 1 1 calc R U . . .
H69B H 0.252844 -0.268016 0.379169 0.063 Uiso 1 1 calc R U . . .
C70 C 0.2272(3) -0.3180(2) 0.2734(3) 0.0563(12) Uani 1 1 d . . . . .
H70A H 0.280263 -0.320653 0.287057 0.068 Uiso 1 1 calc R U . . .
H70B H 0.219374 -0.303393 0.234253 0.068 Uiso 1 1 calc R U . . .
C71 C 0.1558(4) -0.3939(3) 0.2458(4) 0.0858(19) Uani 1 1 d . . . . .
H71A H 0.151658 -0.402356 0.286555 0.103 Uiso 1 1 calc R U . . .
H71B H 0.166678 -0.431947 0.218435 0.103 Uiso 1 1 calc R U . . .
C72 C 0.0728(5) -0.4003(4) 0.1973(5) 0.121(3) Uani 1 1 d . . . . .
H72A H 0.075874 -0.394821 0.155576 0.182 Uiso 1 1 calc R U . . .
H72B H 0.063208 -0.361419 0.224082 0.182 Uiso 1 1 calc R U . . .
H72C H 0.026563 -0.448619 0.181618 0.182 Uiso 1 1 calc R U . . .
C73 C 0.1037(3) 0.1891(4) 0.2961(3) 0.0810(18) Uani 1 1 d D . . . .
H73A H 0.100792 0.235289 0.315890 0.097 Uiso 0.589(12) 1 calc R U P B 1
H73B H 0.078203 0.157061 0.315627 0.097 Uiso 0.589(12) 1 calc R U P B 1
H73C H 0.095389 0.230050 0.321832 0.097 Uiso 0.411(12) 1 calc R U P B 2
H73D H 0.069694 0.143702 0.297413 0.097 Uiso 0.411(12) 1 calc R U P B 2
C77 C 0.3174(3) 0.3769(3) 0.3702(3) 0.0598(13) Uani 1 1 d . . . . .
H77A H 0.305042 0.331868 0.330432 0.072 Uiso 1 1 calc R U . . .
H77B H 0.374222 0.396440 0.408656 0.072 Uiso 1 1 calc R U . . .
C78 C 0.3139(4) 0.4338(3) 0.3445(3) 0.0795(17) Uani 1 1 d . . . . .
H78A H 0.322688 0.477066 0.384147 0.095 Uiso 1 1 calc R U . . .
H78B H 0.360679 0.450506 0.332733 0.095 Uiso 1 1 calc R U . . .
C79 C 0.2374(6) 0.4092(5) 0.2834(4) 0.117(3) Uani 1 1 d . . . . .
H79A H 0.189490 0.388783 0.292987 0.141 Uiso 1 1 calc R U . . .
H79B H 0.230741 0.369509 0.241770 0.141 Uiso 1 1 calc R U . . .
C80 C 0.2374(9) 0.4751(7) 0.2657(6) 0.209(7) Uani 1 1 d . . . . .
H80A H 0.284626 0.495068 0.255911 0.313 Uiso 1 1 calc R U . . .
H80B H 0.242644 0.513841 0.306480 0.313 Uiso 1 1 calc R U . . .
H80C H 0.184951 0.457066 0.223603 0.313 Uiso 1 1 calc R U . . .
C81 C 0.7359(3) 0.8221(3) 0.8052(3) 0.0597(13) Uani 1 1 d . . . . .
H81A H 0.722627 0.787309 0.757302 0.072 Uiso 1 1 calc R U . . .
H81B H 0.795459 0.841404 0.837926 0.072 Uiso 1 1 calc R U . . .
C82 C 0.7180(4) 0.8849(3) 0.8018(3) 0.0768(17) Uani 1 1 d . . . . .
H82A H 0.736776 0.920712 0.851122 0.092 Uiso 1 1 calc R U . . .
H82B H 0.752474 0.910483 0.782754 0.092 Uiso 1 1 calc R U . . .
C83 C 0.6285(5) 0.8644(4) 0.7576(4) 0.095(2) Uani 1 1 d . . . . .
H83A H 0.592267 0.834067 0.772453 0.114 Uiso 1 1 calc R U . . .
H83B H 0.622875 0.909801 0.766378 0.114 Uiso 1 1 calc R U . . .
C84 C 0.6010(5) 0.8240(4) 0.6825(4) 0.117(3) Uani 1 1 d . . . . .
H84A H 0.541005 0.806749 0.656054 0.175 Uiso 1 1 calc R U . . .
H84B H 0.611489 0.781464 0.674190 0.175 Uiso 1 1 calc R U . . .
H84C H 0.631772 0.856079 0.666235 0.175 Uiso 1 1 calc R U . . .
C85 C 0.8222(3) 0.8446(2) 0.9849(2) 0.0496(11) Uani 1 1 d . . . . .
H85A H 0.807193 0.823435 1.015919 0.059 Uiso 1 1 calc R U . . .
H85B H 0.779654 0.858646 0.963978 0.059 Uiso 1 1 calc R U . . .
C86 C 0.9064(3) 0.9106(2) 1.0274(3) 0.0559(12) Uani 1 1 d . . . . .
H86A H 0.903859 0.949012 1.063472 0.067 Uiso 1 1 calc R U . . .
H86B H 0.920361 0.930362 0.995216 0.067 Uiso 1 1 calc R U . . .
C87 C 0.9750(3) 0.8969(3) 1.0648(3) 0.0634(13) Uani 1 1 d . . . . .
H87A H 0.977161 0.858066 1.028896 0.076 Uiso 1 1 calc R U . . .
H87B H 0.961494 0.877808 1.097578 0.076 Uiso 1 1 calc R U . . .
C88 C 1.0614(3) 0.9648(3) 1.1076(4) 0.092(2) Uani 1 1 d . . . . .
H88A H 1.076500 0.983087 1.075399 0.137 Uiso 1 1 calc R U . . .
H88B H 1.102841 0.951544 1.130945 0.137 Uiso 1 1 calc R U . . .
H88C H 1.060343 1.003424 1.143907 0.137 Uiso 1 1 calc R U . . .
C89 C 0.2907(2) 0.4336(2) 0.7375(2) 0.0366(9) Uani 1 1 d . . . . .
C90 C 0.2435(2) 0.4306(2) 0.6733(2) 0.0383(9) Uani 1 1 d . . . . .
C91 C 0.1854(2) 0.3547(2) 0.6190(2) 0.0353(8) Uani 1 1 d . . . . .
C92 C 0.1935(2) 0.3048(2) 0.6456(2) 0.0347(8) Uani 1 1 d . . . . .
C93 C 0.1539(2) 0.2294(2) 0.6017(2) 0.0347(8) Uani 1 1 d . . . . .
C94 C 0.1048(2) 0.1997(2) 0.5281(2) 0.0356(8) Uani 1 1 d . . . . .
C95 C 0.0907(2) 0.2492(2) 0.5012(2) 0.0364(9) Uani 1 1 d . . . . .
C96 C 0.1285(2) 0.3242(2) 0.5456(2) 0.0372(9) Uani 1 1 d . . . . .
C97 C 0.0814(2) 0.1219(2) 0.4926(2) 0.0347(8) Uani 1 1 d . . . . .
C98 C 0.0386(2) 0.0702(2) 0.4185(2) 0.0395(9) Uani 1 1 d . . . . .
H98 H 0.013036 0.083472 0.383642 0.047 Uiso 1 1 calc R U . . .
C99 C 0.0342(2) 0.0022(2) 0.3976(2) 0.0401(9) Uani 1 1 d . . . . .
H99 H 0.003572 -0.031487 0.348213 0.048 Uiso 1 1 calc R U . . .
C100 C 0.0739(2) -0.0204(2) 0.4469(2) 0.0378(9) Uani 1 1 d . . . . .
C101 C 0.1132(2) 0.02895(19) 0.5210(2) 0.0351(8) Uani 1 1 d . . . . .
C102 C 0.1133(2) 0.0983(2) 0.5412(2) 0.0347(8) Uani 1 1 d . . . . .
C103 C 0.0801(2) -0.0860(2) 0.4270(2) 0.0397(9) Uani 1 1 d . . . . .
H103 H 0.050953 -0.121175 0.378128 0.048 Uiso 1 1 calc R U . . .
C104 C 0.1283(2) -0.1002(2) 0.4775(2) 0.0384(9) Uani 1 1 d . . . . .
C105 C 0.1732(2) -0.0475(2) 0.5515(2) 0.0371(9) Uani 1 1 d . . . . .
C106 C 0.1599(2) 0.0132(2) 0.5709(2) 0.0362(9) Uani 1 1 d . . . . .
H106 H 0.183498 0.045340 0.620167 0.043 Uiso 1 1 calc R U . . .
C107 C 0.2362(2) -0.0539(2) 0.6025(2) 0.0373(9) Uani 1 1 d . . . . .
C109 C 0.1988(3) -0.1722(2) 0.5072(2) 0.0409(9) Uani 1 1 d . . . . .
C108 C 0.2532(2) -0.1145(2) 0.5805(2) 0.0390(9) Uani 1 1 d . . . . .
C110 C 0.1390(2) -0.1667(2) 0.4589(2) 0.0394(9) Uani 1 1 d . . . . .
C111 C 0.2876(2) 0.0016(2) 0.6714(2) 0.0392(9) Uani 1 1 d . . . . .
H111 H 0.275642 0.040950 0.687413 0.047 Uiso 1 1 calc R U . . .
C112 C 0.3568(2) 0.0020(2) 0.7187(2) 0.0397(9) Uani 1 1 d . . . . .
C113 C 0.3753(3) -0.0570(2) 0.6976(2) 0.0418(9) Uani 1 1 d . . . . .
C114 C 0.3209(3) -0.1150(2) 0.6276(2) 0.0412(9) Uani 1 1 d . . . . .
H114 H 0.331089 -0.155667 0.612185 0.049 Uiso 1 1 calc R U . . .
C115 C 0.4493(3) -0.0514(2) 0.7469(2) 0.0473(10) Uani 1 1 d . . . . .
H115 H 0.461288 -0.091355 0.734798 0.057 Uiso 1 1 calc R U . . .
C116 C 0.5033(3) 0.0100(2) 0.8109(2) 0.0469(10) Uani 1 1 d . . . . .
H116 H 0.552177 0.011804 0.841829 0.056 Uiso 1 1 calc R U . . .
C117 C 0.4879(3) 0.0714(2) 0.8325(2) 0.0403(9) Uani 1 1 d . . . . .
C118 C 0.4140(2) 0.0646(2) 0.7856(2) 0.0401(9) Uani 1 1 d . . . . .
C119 C 0.5391(3) 0.1461(2) 0.8923(2) 0.0406(9) Uani 1 1 d . . . . .
C120 C 0.4991(2) 0.1891(2) 0.8845(2) 0.0412(9) Uani 1 1 d . . . . .
C121 C 0.5389(2) 0.2641(2) 0.9283(2) 0.0393(9) Uani 1 1 d . . . . .
C122 C 0.6204(3) 0.3016(2) 0.9839(2) 0.0408(9) Uani 1 1 d . . . . .
C123 C 0.6572(3) 0.2565(2) 0.9972(2) 0.0439(10) Uani 1 1 d . . . . .
C124 C 0.6188(3) 0.1815(2) 0.9525(2) 0.0428(10) Uani 1 1 d . . . . .
C125 C 0.6505(3) 0.3813(2) 1.0150(2) 0.0403(9) Uani 1 1 d . . . . .
C126 C 0.7303(3) 0.4431(2) 1.0679(2) 0.0447(10) Uani 1 1 d . . . . .
H126 H 0.773085 0.434897 1.094379 0.054 Uiso 1 1 calc R U . . .
C127 C 0.7454(3) 0.5135(2) 1.0807(2) 0.0476(10) Uani 1 1 d . . . . .
H127 H 0.798895 0.553133 1.116223 0.057 Uiso 1 1 calc R U . . .
C128 C 0.6839(2) 0.5300(2) 1.0425(2) 0.0402(9) Uani 1 1 d . . . . .
C129 C 0.6040(2) 0.4699(2) 0.9920(2) 0.0394(9) Uani 1 1 d . . . . .
C130 C 0.5899(2) 0.3974(2) 0.9805(2) 0.0400(9) Uani 1 1 d . . . . .
C131 C 0.5425(2) 0.4805(2) 0.9493(2) 0.0391(9) Uani 1 1 d . . . . .
H131 H 0.489245 0.439153 0.916157 0.047 Uiso 1 1 calc R U . . .
C132 C 0.5561(2) 0.5491(2) 0.9536(2) 0.0372(9) Uani 1 1 d . . . . .
C133 C 0.6357(3) 0.6109(2) 1.0046(2) 0.0402(9) Uani 1 1 d . . . . .
C134 C 0.6972(3) 0.6007(2) 1.0483(2) 0.0410(9) Uani 1 1 d . . . . .
H134 H 0.749627 0.642426 1.082916 0.049 Uiso 1 1 calc R U . . .
C135 C 0.4937(2) 0.5565(2) 0.9024(2) 0.0377(9) Uani 1 1 d . . . . .
C136 C 0.5132(3) 0.6249(2) 0.8991(2) 0.0382(9) Uani 1 1 d . . . . .
C137 C 0.5941(3) 0.6882(2) 0.9555(2) 0.0412(9) Uani 1 1 d . . . . .
C138 C 0.6496(3) 0.6822(2) 1.0060(2) 0.0409(9) Uani 1 1 d . . . . .
C139 C 0.4588(3) 0.6290(2) 0.8440(2) 0.0415(9) Uani 1 1 d . . . . .
H139 H 0.472228 0.675228 0.843020 0.050 Uiso 1 1 calc R U . . .
C140 C 0.3831(3) 0.5658(2) 0.7886(2) 0.0402(9) Uani 1 1 d . . . . .
C141 C 0.3624(2) 0.4988(2) 0.7952(2) 0.0358(8) Uani 1 1 d . . . . .
C142 C 0.4168(2) 0.4966(2) 0.8525(2) 0.0368(9) Uani 1 1 d . . . . .
H142 H 0.400509 0.452420 0.857457 0.044 Uiso 1 1 calc R U . . .
C143 C 0.3295(3) 0.5631(2) 0.7245(2) 0.0430(10) Uani 1 1 d . . . . .
H143 H 0.340763 0.607613 0.720270 0.052 Uiso 1 1 calc R U . . .
C144 C 0.2631(3) 0.4988(2) 0.6694(2) 0.0423(10) Uani 1 1 d . . . . .
H144 H 0.229342 0.499511 0.627878 0.051 Uiso 1 1 calc R U . . .
C145 C -0.0443(3) 0.2052(3) 0.4088(3) 0.0575(12) Uani 1 1 d . . . . .
H14A H -0.047329 0.250433 0.432142 0.069 Uiso 1 1 calc R U . . .
H14B H -0.070944 0.168295 0.423438 0.069 Uiso 1 1 calc R U . . .
C146 C -0.0886(4) 0.1747(4) 0.3275(3) 0.0847(19) Uani 1 1 d . . . . .
H14C H -0.056198 0.210535 0.314601 0.102 Uiso 1 1 calc R U . . .
H14D H -0.086036 0.128670 0.306201 0.102 Uiso 1 1 calc R U . . .
C147 C -0.1740(4) 0.1590(4) 0.2944(4) 0.105(2) Uani 1 1 d . . . . .
H14E H -0.177048 0.205615 0.311009 0.126 Uiso 1 1 calc R U . . .
H14F H -0.206716 0.126263 0.309753 0.126 Uiso 1 1 calc R U . . .
C148 C -0.2135(6) 0.1222(6) 0.2127(3) 0.155(4) Uani 1 1 d . . . . .
H14G H -0.273187 0.108148 0.192797 0.233 Uiso 1 1 calc R U . . .
H14H H -0.206720 0.078165 0.196115 0.233 Uiso 1 1 calc R U . . .
H14I H -0.185875 0.156855 0.196942 0.233 Uiso 1 1 calc R U . . .
C149 C 0.1353(3) 0.3856(3) 0.4709(3) 0.0538(11) Uani 1 1 d . . . . .
H14J H 0.112548 0.338774 0.428236 0.065 Uiso 1 1 calc R U . . .
H14K H 0.197101 0.409853 0.492420 0.065 Uiso 1 1 calc R U . . .
C150 C 0.1040(4) 0.4347(4) 0.4503(3) 0.0833(17) Uani 1 1 d D . . . .
H15A H 0.129279 0.481466 0.493943 0.100 Uiso 0.788(8) 1 calc R U P C 1
H15B H 0.125272 0.446766 0.417553 0.100 Uiso 0.788(8) 1 calc R U P C 1
H15C H 0.044443 0.415789 0.439793 0.100 Uiso 0.212(8) 1 calc R U P C 2
H15D H 0.136019 0.484871 0.490810 0.100 Uiso 0.212(8) 1 calc R U P C 2
C151 C 0.0147(6) 0.4078(6) 0.4167(7) 0.137(5) Uani 0.788(8) 1 d D . P C 1
H15E H -0.008143 0.390929 0.446779 0.164 Uiso 0.788(8) 1 calc R U P C 1
H15F H -0.010562 0.364529 0.370078 0.164 Uiso 0.788(8) 1 calc R U P C 1
C152 C -0.0122(8) 0.4650(8) 0.4044(9) 0.208(9) Uani 0.788(8) 1 d D . P C 1
H15G H 0.012927 0.484559 0.377307 0.313 Uiso 0.788(8) 1 calc R U P C 1
H15H H 0.006620 0.505455 0.450643 0.313 Uiso 0.788(8) 1 calc R U P C 1
H15I H -0.073301 0.441186 0.377614 0.313 Uiso 0.788(8) 1 calc R U P C 1
C153 C 0.7286(3) 0.7713(2) 1.1274(2) 0.0517(11) Uani 1 1 d . . . . .
H15J H 0.725849 0.734364 1.145826 0.062 Uiso 1 1 calc R U . . .
H15K H 0.680476 0.780461 1.124214 0.062 Uiso 1 1 calc R U . . .
C154 C 0.8088(3) 0.8417(3) 1.1773(3) 0.0615(13) Uani 1 1 d . . . . .
H15L H 0.855887 0.833894 1.173867 0.074 Uiso 1 1 calc R U . . .
H15M H 0.817329 0.854368 1.226931 0.074 Uiso 1 1 calc R U . . .
C155 C 0.8102(4) 0.9058(3) 1.1616(3) 0.0708(15) Uani 1 1 d . . . . .
H15N H 0.800410 0.892761 1.111673 0.085 Uiso 1 1 calc R U . . .
H15O H 0.764027 0.914485 1.166275 0.085 Uiso 1 1 calc R U . . .
C156 C 0.8917(5) 0.9756(3) 1.2109(4) 0.108(3) Uani 1 1 d . . . . .
H15P H 0.938318 0.964999 1.213791 0.162 Uiso 1 1 calc R U . . .
H15Q H 0.895394 0.995349 1.258584 0.162 Uiso 1 1 calc R U . . .
H15R H 0.894571 1.012041 1.192457 0.162 Uiso 1 1 calc R U . . .
C157 C 0.5800(4) 0.7972(3) 0.9856(3) 0.0706(15) Uani 1 1 d D . . . .
H15S H 0.619765 0.829759 1.036835 0.085 Uiso 0.663(13) 1 calc R U P D 1
H15T H 0.525878 0.764990 0.981524 0.085 Uiso 0.663(13) 1 calc R U P D 1
H15U H 0.608286 0.811133 1.037173 0.085 Uiso 0.337(13) 1 calc R U P D 2
H15V H 0.520398 0.763012 0.968112 0.085 Uiso 0.337(13) 1 calc R U P D 2
C158 C 0.5687(8) 0.8426(6) 0.9458(7) 0.078(3) Uani 0.663(13) 1 d D U P D 1
H15W H 0.523970 0.809320 0.896178 0.093 Uiso 0.663(13) 1 calc R U P D 1
H15X H 0.621157 0.868049 0.943749 0.093 Uiso 0.663(13) 1 calc R U P D 1
C159 C 0.5455(8) 0.9009(6) 0.9823(7) 0.093(4) Uani 0.663(13) 1 d D U P D 1
H15Y H 0.594162 0.943101 1.026431 0.112 Uiso 0.663(13) 1 calc R U P D 1
H H 0.499040 0.879080 0.992976 0.112 Uiso 0.663(13) 1 calc R U P D 1
C160 C 0.5181(15) 0.9232(15) 0.9207(16) 0.279(12) Uani 0.663(13) 1 d D U P D 1
H16A H 0.501931 0.883284 0.875155 0.419 Uiso 0.663(13) 1 calc R U P D 1
H16B H 0.564776 0.968248 0.930343 0.419 Uiso 0.663(13) 1 calc R U P D 1
H16C H 0.470384 0.931956 0.918265 0.419 Uiso 0.663(13) 1 calc R U P D 1
C161 C 0.7322(3) 0.1531(3) 0.9637(3) 0.0591(13) Uani 1 1 d . . . . .
H16D H 0.776622 0.200796 1.004892 0.071 Uiso 1 1 calc R U . . .
H16E H 0.728240 0.157243 0.919377 0.071 Uiso 1 1 calc R U . . .
C162 C 0.7541(4) 0.0933(4) 0.9663(4) 0.0875(19) Uani 1 1 d . . . . .
H16F H 0.710467 0.047037 0.923034 0.105 Uiso 1 1 calc R U . . .
H16G H 0.807323 0.105403 0.963388 0.105 Uiso 1 1 calc R U . . .
C163 C 0.7627(6) 0.0794(4) 1.0251(5) 0.116(3) Uani 1 1 d . . . . .
H16H H 0.708539 0.062596 1.026674 0.140 Uiso 1 1 calc R U . . .
H16I H 0.804280 0.125524 1.069404 0.140 Uiso 1 1 calc R U . . .
C164 C 0.7914(7) 0.0197(5) 1.0214(5) 0.159(4) Uani 1 1 d . . . . .
H16J H 0.746860 -0.027664 0.981094 0.239 Uiso 1 1 calc R U . . .
H16K H 0.803417 0.015002 1.065886 0.239 Uiso 1 1 calc R U . . .
H16L H 0.841914 0.034019 1.014911 0.239 Uiso 1 1 calc R U . . .
C167 C 0.1734(3) -0.2877(2) 0.5067(3) 0.0592(13) Uani 1 1 d . . . . .
H16M H 0.111809 -0.308960 0.482310 0.071 Uiso 1 1 calc R U . . .
H16N H 0.192879 -0.265702 0.558892 0.071 Uiso 1 1 calc R U . . .
C166 C 0.6974(13) 0.2609(11) 1.2075(7) 0.100(5) Uani 0.590(10) 1 d D U P E 1
H16O H 0.677021 0.214675 1.212260 0.120 Uiso 0.590(10) 1 calc R U P E 1
H16P H 0.656985 0.279923 1.207639 0.120 Uiso 0.590(10) 1 calc R U P E 1
C165 C 0.7011(8) 0.2441(5) 1.1369(5) 0.089(4) Uani 0.590(10) 1 d D U P E 1
H16Q H 0.739246 0.222536 1.136079 0.107 Uiso 0.590(10) 1 calc R U P E 1
H16R H 0.644722 0.206691 1.097564 0.107 Uiso 0.590(10) 1 calc R U P E 1
C168 C 0.1984(4) -0.3471(3) 0.4845(4) 0.0871(19) Uani 1 1 d . . . . .
H16S H 0.168040 -0.388015 0.493328 0.105 Uiso 1 1 calc R U . . .
H16T H 0.180045 -0.366915 0.432439 0.105 Uiso 1 1 calc R U . . .
C169 C 0.2905(5) -0.3224(4) 0.5221(4) 0.098(2) Uani 1 1 d . . . . .
H16U H 0.321479 -0.277052 0.519165 0.117 Uiso 1 1 calc R U . . .
H16V H 0.301991 -0.360907 0.496346 0.117 Uiso 1 1 calc R U . . .
C170 C 0.3245(6) -0.3068(6) 0.6006(6) 0.151(4) Uani 1 1 d . . . . .
H17A H 0.296219 -0.351857 0.604105 0.227 Uiso 1 1 calc R U . . .
H17B H 0.314251 -0.268202 0.626865 0.227 Uiso 1 1 calc R U . . .
H17C H 0.384758 -0.290252 0.621080 0.227 Uiso 1 1 calc R U . . .
C171 C 0.0029(3) -0.2604(2) 0.3706(3) 0.0581(13) Uani 1 1 d . . . . .
H17D H -0.023486 -0.230244 0.359273 0.070 Uiso 1 1 calc R U . . .
H17E H -0.003462 -0.266808 0.411533 0.070 Uiso 1 1 calc R U . . .
C172 C -0.0407(3) -0.3351(2) 0.3067(3) 0.0583(12) Uani 1 1 d . . . . .
H17F H -0.101243 -0.350645 0.283555 0.070 Uiso 1 1 calc R U . . .
H17G H -0.019642 -0.329863 0.271804 0.070 Uiso 1 1 calc R U . . .
C173 C -0.0299(4) -0.3947(3) 0.3226(3) 0.0702(15) Uani 1 1 d . . . . .
H17H H -0.040733 -0.394271 0.363712 0.084 Uiso 1 1 calc R U . . .
H17I H 0.028751 -0.384741 0.336301 0.084 Uiso 1 1 calc R U . . .
C174 C -0.0882(4) -0.4706(3) 0.2592(3) 0.0844(18) Uani 1 1 d . . . . .
H17J H -0.146304 -0.482687 0.248253 0.127 Uiso 1 1 calc R U . . .
H17K H -0.076075 -0.507450 0.270970 0.127 Uiso 1 1 calc R U . . .
H17L H -0.079663 -0.470620 0.217673 0.127 Uiso 1 1 calc R U . . .
C175 C 0.7300(6) 0.3097(5) 1.1240(4) 0.064(2) Uani 0.590(10) 1 d D U P E 1
H17M H 0.690948 0.330447 1.122781 0.077 Uiso 0.590(10) 1 calc R U P E 1
H17N H 0.785922 0.347844 1.163637 0.077 Uiso 0.590(10) 1 calc R U P E 1
C176 C 0.7861(8) 0.3197(7) 1.2740(6) 0.103(4) Uani 0.590(10) 1 d D U P E 1
H17O H 0.828678 0.305932 1.268990 0.155 Uiso 0.590(10) 1 calc R U P E 1
H17P H 0.784011 0.320849 1.318105 0.155 Uiso 0.590(10) 1 calc R U P E 1
H17Q H 0.800412 0.368558 1.275862 0.155 Uiso 0.590(10) 1 calc R U P E 1
C74 C 0.112(2) 0.4386(18) 0.3877(13) 0.091(8) Uani 0.212(8) 1 d D . P C 2
H74A H 0.103266 0.390317 0.355638 0.109 Uiso 0.212(8) 1 calc R U P C 2
H74B H 0.169881 0.475949 0.403205 0.109 Uiso 0.212(8) 1 calc R U P C 2
C1A C 0.049(3) 0.459(2) 0.3462(17) 0.117(12) Uani 0.212(8) 1 d D . P C 2
H1AA H -0.007109 0.416757 0.320991 0.176 Uiso 0.212(8) 1 calc R U P C 2
H1AB H 0.064703 0.471728 0.311520 0.176 Uiso 0.212(8) 1 calc R U P C 2
H1AC H 0.049997 0.501181 0.379689 0.176 Uiso 0.212(8) 1 calc R U P C 2
C75 C 0.0507(6) 0.1522(6) 0.2182(5) 0.068(3) Uani 0.589(12) 1 d D . P B 1
H75A H -0.009388 0.129858 0.205957 0.082 Uiso 0.589(12) 1 calc R U P B 1
H75B H 0.062840 0.113416 0.194050 0.082 Uiso 0.589(12) 1 calc R U P B 1
C76 C 0.0751(7) 0.2153(6) 0.1972(6) 0.086(3) Uani 0.589(12) 1 d D . P B 1
H76A H 0.134354 0.235974 0.206726 0.103 Uiso 0.589(12) 1 calc R U P B 1
H76B H 0.065248 0.255189 0.222631 0.103 Uiso 0.589(12) 1 calc R U P B 1
C178 C 0.011(2) 0.172(2) 0.1115(10) 0.153(10) Uani 0.589(12) 1 d D . P B 1
H17T H 0.029582 0.202980 0.088937 0.230 Uiso 0.589(12) 1 calc R U P B 1
H17U H -0.045381 0.162164 0.104079 0.230 Uiso 0.589(12) 1 calc R U P B 1
H17V H 0.011801 0.125487 0.090207 0.230 Uiso 0.589(12) 1 calc R U P B 1
C75A C 0.0854(9) 0.1774(10) 0.2201(6) 0.069(4) Uani 0.411(12) 1 d D . P B 2
H75C H 0.131075 0.218670 0.222322 0.082 Uiso 0.411(12) 1 calc R U P B 2
H75D H 0.086365 0.131512 0.194855 0.082 Uiso 0.411(12) 1 calc R U P B 2
C76A C 0.0036(9) 0.1721(11) 0.1766(7) 0.085(6) Uani 0.411(12) 1 d D . P B 2
H76C H -0.007672 0.209099 0.205052 0.102 Uiso 0.411(12) 1 calc R U P B 2
H76D H -0.043562 0.122221 0.156678 0.102 Uiso 0.411(12) 1 calc R U P B 2
C177 C 0.020(3) 0.190(3) 0.1139(17) 0.163(16) Uani 0.411(12) 1 d D . P B 2
H17W H -0.029010 0.189176 0.081931 0.244 Uiso 0.411(12) 1 calc R U P B 2
H17X H 0.030766 0.151829 0.086548 0.244 Uiso 0.411(12) 1 calc R U P B 2
H17Y H 0.068944 0.238130 0.135454 0.244 Uiso 0.411(12) 1 calc R U P B 2
C179 C 0.582(2) 0.8658(10) 0.9813(14) 0.107(10) Uani 0.337(13) 1 d D . P D 2
H17R H 0.525969 0.850852 0.945112 0.129 Uiso 0.337(13) 1 calc R U P D 2
H17S H 0.620882 0.880572 0.960786 0.129 Uiso 0.337(13) 1 calc R U P D 2
C1B C 0.6082(13) 0.9410(10) 1.0492(12) 0.081(6) Uani 0.337(13) 1 d D . P D 2
H1BA H 0.598554 0.930455 1.087478 0.097 Uiso 0.337(13) 1 calc R U P D 2
H1BB H 0.667288 0.978019 1.069113 0.097 Uiso 0.337(13) 1 calc R U P D 2
C1C C 0.548(2) 0.9659(18) 1.014(3) 0.21(2) Uani 0.337(13) 1 d D . P D 2
H1CA H 0.490301 0.929058 0.996401 0.314 Uiso 0.337(13) 1 calc R U P D 2
H1CB H 0.555748 0.971468 0.973347 0.314 Uiso 0.337(13) 1 calc R U P D 2
H1CC H 0.559383 1.013332 1.048418 0.314 Uiso 0.337(13) 1 calc R U P D 2
C63A C 1.0264(10) 0.2382(9) 0.8522(9) 0.067(6) Uani 0.331(13) 1 d D . P A 2
H63C H 1.048713 0.292098 0.869785 0.081 Uiso 0.331(13) 1 calc R U P A 2
H63D H 1.069776 0.228124 0.879323 0.081 Uiso 0.331(13) 1 calc R U P A 2
C64A C 0.9974(13) 0.1996(11) 0.7727(8) 0.076(6) Uani 0.331(13) 1 d D . P A 2
H64D H 0.956420 0.212227 0.747512 0.115 Uiso 0.331(13) 1 calc R U P A 2
H64E H 0.971559 0.146104 0.756195 0.115 Uiso 0.331(13) 1 calc R U P A 2
H64F H 1.045450 0.215395 0.762995 0.115 Uiso 0.331(13) 1 calc R U P A 2
C180 C 0.7366(9) 0.2650(8) 1.1099(6) 0.064(4) Uani 0.410(10) 1 d D . P E 2
H18A H 0.794043 0.274350 1.137701 0.077 Uiso 0.410(10) 1 calc R U P E 2
H18B H 0.699077 0.211188 1.086441 0.077 Uiso 0.410(10) 1 calc R U P E 2
C1D C 0.7100(17) 0.3027(11) 1.1588(10) 0.131(8) Uani 0.410(10) 1 d D . P E 2
H1DA H 0.649985 0.287508 1.132115 0.157 Uiso 0.410(10) 1 calc R U P E 2
H1DB H 0.741956 0.356597 1.176604 0.157 Uiso 0.410(10) 1 calc R U P E 2
C1E C 0.723(2) 0.2849(16) 1.2227(12) 0.121(10) Uani 0.410(10) 1 d D . P E 2
H1EA H 0.731953 0.327141 1.263167 0.145 Uiso 0.410(10) 1 calc R U P E 2
H1EB H 0.775907 0.281283 1.236945 0.145 Uiso 0.410(10) 1 calc R U P E 2
C1F C 0.651(2) 0.2118(15) 1.2115(16) 0.230(17) Uani 0.410(10) 1 d D . P E 2
H1FA H 0.652054 0.168558 1.181383 0.345 Uiso 0.410(10) 1 calc R U P E 2
H1FB H 0.596798 0.209398 1.188188 0.345 Uiso 0.410(10) 1 calc R U P E 2
H1FC H 0.660083 0.212429 1.257907 0.345 Uiso 0.410(10) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C1 S1 C56 90.04(18) . . ?
C2 C1 S1 114.4(3) . . ?
C6 C1 S1 123.3(3) . . ?
C6 C1 C2 121.6(3) . . ?
C3 O1 C57 114.1(3) . . ?
C8 S2 C6 89.84(18) . . ?
C1 C2 C3 117.2(3) . . ?
C1 C2 C55 110.2(3) . . ?
C3 C2 C55 132.2(4) . . ?
C4 O2 C61 110.9(3) . . ?
C28 S3 C29 89.97(18) . . ?
O1 C3 C2 119.7(3) . . ?
O1 C3 C4 118.7(3) . . ?
C4 C3 C2 121.3(4) . . ?
C17 O3 C65 117.1(3) . . ?
C34 S4 C35 89.90(18) . . ?
O2 C4 C5 118.0(3) . . ?
C3 C4 O2 121.0(4) . . ?
C3 C4 C5 121.0(4) . . ?
C18 O4 C69 116.1(3) . . ?
C120 S6 C118 90.0(2) . . ?
C1 C6 S2 123.8(3) . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 S2 114.3(3) . . ?
C32 O6 C77 113.0(3) . . ?
C45 O7 C81 116.5(3) . . ?
C93 S7 C102 89.93(18) . . ?
C8 C7 C12 117.3(4) . . ?
C8 C7 C5 110.6(3) . . ?
C12 C7 C5 132.0(4) . . ?
C46 O8 C85 114.9(3) . . ?
C92 S8 C89 90.19(18) . . ?
C7 C8 S2 114.6(3) . . ?
C7 C8 C9 122.9(3) . . ?
C9 C8 S2 122.2(3) . . ?
C123 O9 C175 113.1(5) . . ?
C123 O9 C180 115.4(7) . . ?
C10 C9 C8 118.6(3) . . ?
C16 C9 C8 121.0(3) . . ?
C16 C9 C10 120.1(3) . . ?
C124 O10 C161 116.4(3) . . ?
C9 C10 C11 117.9(4) . . ?
C13 C10 C9 117.6(3) . . ?
C13 C10 C11 124.4(4) . . ?
C109 O11 C167 114.6(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.1(4) . . ?
C12 C11 H11 119.0 . . ?
C110 O12 C171 113.8(3) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C95 O13 C145 114.9(3) . . ?
C10 C13 H13 119.1 . . ?
C14 C13 C10 121.9(4) . . ?
C14 C13 H13 119.1 . . ?
C96 O14 C149 117.7(3) . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 C17 122.5(4) . . ?
C15 C14 C17 117.5(3) . . ?
C137 O15 C157 116.7(3) . . ?
C14 C15 C20 120.4(3) . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 C20 121.1(3) . . ?
C138 O16 C153 114.0(3) . . ?
C9 C16 H16 118.9 . . ?
C15 C16 C9 122.2(3) . . ?
C15 C16 H16 118.9 . . ?
O3 C17 C14 116.2(3) . . ?
C18 C17 O3 121.8(3) . . ?
C18 C17 C14 121.9(3) . . ?
O4 C18 C19 117.1(3) . . ?
C17 C18 O4 121.1(3) . . ?
C17 C18 C19 121.8(3) . . ?
C20 C19 C18 117.8(3) . . ?
C24 C19 C18 123.2(3) . . ?
C24 C19 C20 119.0(3) . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.2(4) . . ?
C22 C21 H21 118.9 . . ?
C19 C20 C15 119.8(3) . . ?
C21 C20 C15 121.5(3) . . ?
C21 C20 C19 118.4(3) . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 C28 121.3(3) . . ?
C28 C22 C23 118.1(3) . . ?
C24 C23 C22 117.6(3) . . ?
C24 C23 C25 124.6(4) . . ?
C25 C23 C22 117.6(3) . . ?
C19 C24 C23 122.3(4) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C23 C25 H25 118.6 . . ?
C26 C25 C23 122.8(4) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C30 131.8(4) . . ?
C28 C27 C26 117.4(3) . . ?
C28 C27 C30 110.6(3) . . ?
C22 C28 S3 122.1(3) . . ?
C27 C28 S3 114.2(3) . . ?
C27 C28 C22 123.3(3) . . ?
C30 C29 S3 113.5(3) . . ?
C30 C29 C34 122.2(4) . . ?
C34 C29 S3 123.8(3) . . ?
C29 C30 C27 111.5(3) . . ?
C29 C30 C31 117.3(3) . . ?
C31 C30 C27 130.6(4) . . ?
C32 C31 C30 120.7(3) . . ?
O5 C31 C30 119.4(3) . . ?
O5 C31 C32 119.8(3) . . ?
O6 C32 C31 120.2(3) . . ?
O6 C32 C33 119.0(3) . . ?
C31 C32 C33 120.9(3) . . ?
C32 C33 C36 130.8(4) . . ?
C34 C33 C32 117.9(3) . . ?
C34 C33 C36 110.9(3) . . ?
C29 C34 S4 124.6(3) . . ?
C29 C34 C33 121.0(4) . . ?
C33 C34 S4 113.9(3) . . ?
C36 C35 S4 114.1(3) . . ?
C36 C35 C40 122.8(3) . . ?
C40 C35 S4 122.8(3) . . ?
C35 C36 C33 111.1(3) . . ?
C35 C36 C37 117.5(4) . . ?
C37 C36 C33 131.4(4) . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.8(4) . . ?
C39 C38 H38 119.1 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 H37 119.6 . . ?
C40 C39 C38 118.6(4) . . ?
C44 C39 C38 123.7(4) . . ?
C44 C39 C40 117.4(4) . . ?
C39 C40 C35 117.9(3) . . ?
C41 C40 C35 121.3(3) . . ?
C41 C40 C39 120.4(4) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.1(4) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C43 118.1(4) . . ?
C41 C42 C48 121.3(3) . . ?
C43 C42 C48 120.3(3) . . ?
C42 C43 C45 118.0(4) . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 C45 122.0(4) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 C39 121.7(4) . . ?
C43 C44 H44 119.2 . . ?
O7 C45 C43 116.1(3) . . ?
C46 C45 O7 122.7(3) . . ?
C46 C45 C43 121.1(4) . . ?
O8 C46 C47 116.2(3) . . ?
C45 C46 O8 120.9(4) . . ?
C45 C46 C47 122.8(4) . . ?
C48 C47 C46 117.1(4) . . ?
C52 C47 C46 123.6(4) . . ?
C52 C47 C48 119.3(4) . . ?
C47 C48 C42 119.6(3) . . ?
C49 C48 C42 121.3(3) . . ?
C49 C48 C47 118.6(4) . . ?
C48 C49 H49 118.8 . . ?
C48 C49 C50 122.3(4) . . ?
C50 C49 H49 118.8 . . ?
C49 C50 C51 120.0(3) . . ?
C49 C50 C56 120.9(3) . . ?
C56 C50 C51 118.6(3) . . ?
C50 C51 C53 117.3(4) . . ?
C52 C51 C50 117.5(3) . . ?
C52 C51 C53 125.2(4) . . ?
C47 C52 C51 122.0(4) . . ?
C47 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C51 C53 H53 118.7 . . ?
C54 C53 C51 122.6(4) . . ?
C54 C53 H53 118.7 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.9(4) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C2 131.9(4) . . ?
C56 C55 C2 111.2(3) . . ?
C56 C55 C54 116.6(4) . . ?
C50 C56 S1 121.6(3) . . ?
C55 C56 S1 114.2(3) . . ?
C55 C56 C50 123.8(4) . . ?
O1 C57 H57A 109.2 . . ?
O1 C57 H57B 109.2 . . ?
O1 C57 C58 112.1(4) . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C57 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
C57 C58 C59 111.5(5) . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C58 C59 H59A 108.8 . . ?
C58 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 C58 113.6(6) . . ?
C60 C59 H59A 108.8 . . ?
C60 C59 H59B 108.8 . . ?
C31 O5 C73 113.0(3) . . ?
C130 S5 C121 89.79(19) . . ?
C4 C5 C7 131.8(4) . . ?
C6 C5 C4 117.5(4) . . ?
C6 C5 C7 110.5(3) . . ?
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 . . ?
O2 C61 H61A 110.1 . . ?
O2 C61 H61B 110.1 . . ?
O2 C61 C62 107.9(4) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
C61 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C61 C62 H62C 109.3 . . ?
C61 C62 H62D 109.3 . . ?
C61 C62 C63 111.7(5) . . ?
C61 C62 C63A 111.7(7) . . ?
H62A C62 H62B 107.9 . . ?
H62C C62 H62D 107.9 . . ?
C63 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C63A C62 H62C 109.3 . . ?
C63A C62 H62D 109.3 . . ?
C62 C63 H63A 109.8 . . ?
C62 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 C62 109.6(7) . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O3 C65 H65A 110.5 . . ?
O3 C65 H65B 110.5 . . ?
O3 C65 C66 106.4(3) . . ?
H65A C65 H65B 108.6 . . ?
C66 C65 H65A 110.5 . . ?
C66 C65 H65B 110.5 . . ?
C65 C66 H66A 108.8 . . ?
C65 C66 H66B 108.8 . . ?
C65 C66 C67 114.0(4) . . ?
H66A C66 H66B 107.7 . . ?
C67 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
C66 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C66 C67 C68 113.7(5) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O4 C69 H69A 110.2 . . ?
O4 C69 H69B 110.2 . . ?
O4 C69 C70 107.8(4) . . ?
H69A C69 H69B 108.5 . . ?
C70 C69 H69A 110.2 . . ?
C70 C69 H69B 110.2 . . ?
C69 C70 H70A 108.8 . . ?
C69 C70 H70B 108.8 . . ?
C69 C70 C71 113.8(5) . . ?
H70A C70 H70B 107.7 . . ?
C71 C70 H70A 108.8 . . ?
C71 C70 H70B 108.8 . . ?
C70 C71 H71A 109.7 . . ?
C70 C71 H71B 109.7 . . ?
C70 C71 C72 110.0(5) . . ?
H71A C71 H71B 108.2 . . ?
C72 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O5 C73 H73A 107.6 . . ?
O5 C73 H73B 107.6 . . ?
O5 C73 H73C 112.1 . . ?
O5 C73 H73D 112.1 . . ?
O5 C73 C75 118.8(6) . . ?
O5 C73 C75A 98.4(7) . . ?
H73A C73 H73B 107.1 . . ?
H73C C73 H73D 109.7 . . ?
C75 C73 H73A 107.6 . . ?
C75 C73 H73B 107.6 . . ?
C75A C73 H73C 112.1 . . ?
C75A C73 H73D 112.1 . . ?
O6 C77 H77A 109.8 . . ?
O6 C77 H77B 109.8 . . ?
O6 C77 C78 109.5(4) . . ?
H77A C77 H77B 108.2 . . ?
C78 C77 H77A 109.8 . . ?
C78 C77 H77B 109.8 . . ?
C77 C78 H78A 108.5 . . ?
C77 C78 H78B 108.5 . . ?
H78A C78 H78B 107.5 . . ?
C79 C78 C77 115.1(6) . . ?
C79 C78 H78A 108.5 . . ?
C79 C78 H78B 108.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 C80 110.7(9) . . ?
H79A C79 H79B 108.1 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O7 C81 H81A 110.7 . . ?
O7 C81 H81B 110.7 . . ?
O7 C81 C82 105.4(4) . . ?
H81A C81 H81B 108.8 . . ?
C82 C81 H81A 110.7 . . ?
C82 C81 H81B 110.7 . . ?
C81 C82 H82A 108.1 . . ?
C81 C82 H82B 108.1 . . ?
H82A C82 H82B 107.3 . . ?
C83 C82 C81 116.7(5) . . ?
C83 C82 H82A 108.1 . . ?
C83 C82 H82B 108.1 . . ?
C82 C83 H83A 109.2 . . ?
C82 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
C84 C83 C82 111.9(7) . . ?
C84 C83 H83A 109.2 . . ?
C84 C83 H83B 109.2 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O8 C85 H85A 110.0 . . ?
O8 C85 H85B 110.0 . . ?
O8 C85 C86 108.2(4) . . ?
H85A C85 H85B 108.4 . . ?
C86 C85 H85A 110.0 . . ?
C86 C85 H85B 110.0 . . ?
C85 C86 H86A 108.6 . . ?
C85 C86 H86B 108.6 . . ?
C85 C86 C87 114.8(4) . . ?
H86A C86 H86B 107.5 . . ?
C87 C86 H86A 108.6 . . ?
C87 C86 H86B 108.6 . . ?
C86 C87 H87A 108.7 . . ?
C86 C87 H87B 108.7 . . ?
C86 C87 C88 114.4(4) . . ?
H87A C87 H87B 107.6 . . ?
C88 C87 H87A 108.7 . . ?
C88 C87 H87B 108.7 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 S8 113.5(3) . . ?
C90 C89 C141 123.6(4) . . ?
C141 C89 S8 122.1(3) . . ?
C89 C90 C91 111.6(3) . . ?
C89 C90 C144 117.0(4) . . ?
C144 C90 C91 131.2(4) . . ?
C92 C91 C90 111.0(3) . . ?
C92 C91 C96 116.8(3) . . ?
C96 C91 C90 132.0(3) . . ?
C91 C92 S8 113.5(3) . . ?
C93 C92 S8 124.1(3) . . ?
C93 C92 C91 122.1(4) . . ?
C92 C93 S7 124.6(3) . . ?
C92 C93 C94 121.4(3) . . ?
C94 C93 S7 113.7(3) . . ?
C93 C94 C95 116.9(3) . . ?
C93 C94 C97 110.9(3) . . ?
C95 C94 C97 132.1(4) . . ?
O13 C95 C94 118.5(3) . . ?
O13 C95 C96 120.2(3) . . ?
C96 C95 C94 121.2(4) . . ?
O14 C96 C91 117.5(3) . . ?
O14 C96 C95 121.5(3) . . ?
C95 C96 C91 120.9(3) . . ?
C98 C97 C94 131.4(4) . . ?
C102 C97 C94 111.1(3) . . ?
C102 C97 C98 117.2(3) . . ?
C97 C98 H98 119.7 . . ?
C99 C98 C97 120.6(4) . . ?
C99 C98 H98 119.7 . . ?
C98 C99 H99 118.6 . . ?
C98 C99 C100 122.7(4) . . ?
C100 C99 H99 118.6 . . ?
C101 C100 C99 117.3(3) . . ?
C103 C100 C99 124.5(4) . . ?
C103 C100 C101 118.2(4) . . ?
C100 C101 C102 118.5(3) . . ?
C106 C101 C100 119.6(3) . . ?
C106 C101 C102 121.3(3) . . ?
C97 C102 S7 114.1(3) . . ?
C97 C102 C101 123.3(4) . . ?
C101 C102 S7 121.9(3) . . ?
C100 C103 H103 119.4 . . ?
C104 C103 C100 121.3(4) . . ?
C104 C103 H103 119.4 . . ?
C103 C104 C105 120.2(3) . . ?
C103 C104 C110 123.1(4) . . ?
C105 C104 C110 116.7(4) . . ?
C104 C105 C107 120.8(3) . . ?
C106 C105 C104 117.6(4) . . ?
C106 C105 C107 121.3(4) . . ?
C101 C106 H106 118.7 . . ?
C105 C106 C101 122.6(4) . . ?
C105 C106 H106 118.7 . . ?
C108 C107 C105 120.6(4) . . ?
C111 C107 C105 121.2(3) . . ?
C111 C107 C108 117.8(4) . . ?
O11 C109 C108 117.4(4) . . ?
C110 C109 O11 120.1(4) . . ?
C110 C109 C108 122.4(3) . . ?
C107 C108 C109 117.0(3) . . ?
C114 C108 C107 119.9(4) . . ?
C114 C108 C109 123.0(4) . . ?
O12 C110 C104 119.1(4) . . ?
C109 C110 O12 119.5(3) . . ?
C109 C110 C104 121.3(4) . . ?
C107 C111 H111 118.7 . . ?
C107 C111 C112 122.6(4) . . ?
C112 C111 H111 118.7 . . ?
C111 C112 C113 120.4(4) . . ?
C111 C112 C118 120.5(4) . . ?
C118 C112 C113 118.8(4) . . ?
C112 C113 C115 117.8(4) . . ?
C114 C113 C112 116.8(4) . . ?
C114 C113 C115 125.3(4) . . ?
C108 C114 C113 122.4(4) . . ?
C108 C114 H114 118.8 . . ?
C113 C114 H114 118.8 . . ?
C113 C115 H115 119.1 . . ?
C116 C115 C113 121.8(4) . . ?
C116 C115 H115 119.1 . . ?
C115 C116 H116 119.2 . . ?
C115 C116 C117 121.7(4) . . ?
C117 C116 H116 119.2 . . ?
C116 C117 C119 132.8(4) . . ?
C118 C117 C116 116.4(4) . . ?
C118 C117 C119 110.4(4) . . ?
C112 C118 S6 121.7(3) . . ?
C117 C118 S6 114.7(3) . . ?
C117 C118 C112 123.4(4) . . ?
C120 C119 C117 110.3(4) . . ?
C120 C119 C124 116.6(4) . . ?
C124 C119 C117 133.0(4) . . ?
C119 C120 S6 114.4(3) . . ?
C121 C120 S6 123.5(3) . . ?
C121 C120 C119 121.7(4) . . ?
C120 C121 S5 123.1(3) . . ?
C120 C121 C122 122.5(4) . . ?
C122 C121 S5 114.1(3) . . ?
C121 C122 C123 115.6(4) . . ?
C121 C122 C125 110.7(4) . . ?
C123 C122 C125 133.7(4) . . ?
O9 C123 C122 117.7(4) . . ?
O9 C123 C124 120.2(4) . . ?
C124 C123 C122 122.1(4) . . ?
O10 C124 C119 116.6(4) . . ?
O10 C124 C123 122.6(4) . . ?
C123 C124 C119 120.7(4) . . ?
C126 C125 C122 132.6(4) . . ?
C130 C125 C122 110.6(4) . . ?
C130 C125 C126 116.5(4) . . ?
C125 C126 H126 119.6 . . ?
C127 C126 C125 120.8(4) . . ?
C127 C126 H126 119.6 . . ?
C126 C127 H127 118.7 . . ?
C126 C127 C128 122.7(4) . . ?
C128 C127 H127 118.7 . . ?
C129 C128 C127 117.1(4) . . ?
C129 C128 C134 117.0(4) . . ?
C134 C128 C127 125.8(4) . . ?
C128 C129 C130 118.9(4) . . ?
C131 C129 C128 120.7(4) . . ?
C131 C129 C130 120.1(4) . . ?
C125 C130 S5 114.7(3) . . ?
C125 C130 C129 123.9(4) . . ?
C129 C130 S5 121.0(3) . . ?
C129 C131 H131 118.8 . . ?
C132 C131 C129 122.4(4) . . ?
C132 C131 H131 118.8 . . ?
C131 C132 C133 118.3(4) . . ?
C131 C132 C135 120.5(4) . . ?
C133 C132 C135 121.0(4) . . ?
C132 C133 C138 117.2(4) . . ?
C134 C133 C132 119.6(4) . . ?
C134 C133 C138 123.2(4) . . ?
C128 C134 H134 119.0 . . ?
C133 C134 C128 122.0(4) . . ?
C133 C134 H134 119.0 . . ?
C136 C135 C132 120.4(4) . . ?
C142 C135 C132 121.3(4) . . ?
C142 C135 C136 118.1(4) . . ?
C135 C136 C137 116.3(4) . . ?
C139 C136 C135 120.3(4) . . ?
C139 C136 C137 123.4(4) . . ?
O15 C137 C136 115.9(4) . . ?
C138 C137 O15 121.2(4) . . ?
C138 C137 C136 122.9(4) . . ?
O16 C138 C133 118.1(4) . . ?
C137 C138 O16 120.2(4) . . ?
C137 C138 C133 121.5(4) . . ?
C136 C139 H139 119.2 . . ?
C136 C139 C140 121.6(4) . . ?
C140 C139 H139 119.2 . . ?
C139 C140 C141 117.2(4) . . ?
C139 C140 C143 124.8(4) . . ?
C141 C140 C143 117.8(4) . . ?
C89 C141 C140 117.9(4) . . ?
C142 C141 C89 121.6(3) . . ?
C142 C141 C140 120.0(4) . . ?
C135 C142 C141 122.4(4) . . ?
C135 C142 H142 118.8 . . ?
C141 C142 H142 118.8 . . ?
C140 C143 H143 118.9 . . ?
C144 C143 C140 122.2(4) . . ?
C144 C143 H143 118.9 . . ?
C90 C144 H144 119.5 . . ?
C143 C144 C90 121.0(4) . . ?
C143 C144 H144 119.5 . . ?
O13 C145 H14A 110.3 . . ?
O13 C145 H14B 110.3 . . ?
O13 C145 C146 107.1(4) . . ?
H14A C145 H14B 108.6 . . ?
C146 C145 H14A 110.3 . . ?
C146 C145 H14B 110.3 . . ?
C145 C146 H14C 107.8 . . ?
C145 C146 H14D 107.8 . . ?
H14C C146 H14D 107.1 . . ?
C147 C146 C145 118.0(6) . . ?
C147 C146 H14C 107.8 . . ?
C147 C146 H14D 107.8 . . ?
C146 C147 H14E 109.0 . . ?
C146 C147 H14F 109.0 . . ?
C146 C147 C148 112.8(7) . . ?
H14E C147 H14F 107.8 . . ?
C148 C147 H14E 109.0 . . ?
C148 C147 H14F 109.0 . . ?
C147 C148 H14G 109.5 . . ?
C147 C148 H14H 109.5 . . ?
C147 C148 H14I 109.5 . . ?
H14G C148 H14H 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
O14 C149 H14J 110.1 . . ?
O14 C149 H14K 110.1 . . ?
O14 C149 C150 108.2(4) . . ?
H14J C149 H14K 108.4 . . ?
C150 C149 H14J 110.1 . . ?
C150 C149 H14K 110.1 . . ?
C149 C150 H15A 107.8 . . ?
C149 C150 H15B 107.8 . . ?
C149 C150 H15C 109.4 . . ?
C149 C150 H15D 109.4 . . ?
H15A C150 H15B 107.2 . . ?
H15C C150 H15D 108.0 . . ?
C151 C150 C149 117.9(6) . . ?
C151 C150 H15A 107.8 . . ?
C151 C150 H15B 107.8 . . ?
C74 C150 C149 111.3(10) . . ?
C74 C150 H15C 109.4 . . ?
C74 C150 H15D 109.4 . . ?
C150 C151 H15E 108.6 . . ?
C150 C151 H15F 108.6 . . ?
C150 C151 C152 114.7(9) . . ?
H15E C151 H15F 107.6 . . ?
C152 C151 H15E 108.6 . . ?
C152 C151 H15F 108.6 . . ?
C151 C152 H15G 109.5 . . ?
C151 C152 H15H 109.5 . . ?
C151 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
O16 C153 H15J 109.8 . . ?
O16 C153 H15K 109.8 . . ?
O16 C153 C154 109.4(4) . . ?
H15J C153 H15K 108.2 . . ?
C154 C153 H15J 109.8 . . ?
C154 C153 H15K 109.8 . . ?
C153 C154 H15L 109.0 . . ?
C153 C154 H15M 109.0 . . ?
C153 C154 C155 113.0(4) . . ?
H15L C154 H15M 107.8 . . ?
C155 C154 H15L 109.0 . . ?
C155 C154 H15M 109.0 . . ?
C154 C155 H15N 109.1 . . ?
C154 C155 H15O 109.1 . . ?
H15N C155 H15O 107.8 . . ?
C156 C155 C154 112.5(5) . . ?
C156 C155 H15N 109.1 . . ?
C156 C155 H15O 109.1 . . ?
C155 C156 H15P 109.5 . . ?
C155 C156 H15Q 109.5 . . ?
C155 C156 H15R 109.5 . . ?
H15P C156 H15Q 109.5 . . ?
H15P C156 H15R 109.5 . . ?
H15Q C156 H15R 109.5 . . ?
O15 C157 H15S 110.7 . . ?
O15 C157 H15T 110.7 . . ?
O15 C157 H15U 105.9 . . ?
O15 C157 H15V 105.9 . . ?
O15 C157 C158 105.4(6) . . ?
O15 C157 C179 125.5(13) . . ?
H15S C157 H15T 108.8 . . ?
H15U C157 H15V 106.3 . . ?
C158 C157 H15S 110.7 . . ?
C158 C157 H15T 110.7 . . ?
C179 C157 H15U 105.9 . . ?
C179 C157 H15V 105.9 . . ?
C157 C158 H15W 109.2 . . ?
C157 C158 H15X 109.2 . . ?
C157 C158 C159 111.9(8) . . ?
H15W C158 H15X 107.9 . . ?
C159 C158 H15W 109.2 . . ?
C159 C158 H15X 109.2 . . ?
C158 C159 H15Y 112.0 . . ?
C158 C159 H 112.0 . . ?
C158 C159 C160 98.8(13) . . ?
H15Y C159 H 109.7 . . ?
C160 C159 H15Y 112.0 . . ?
C160 C159 H 112.0 . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
O10 C161 H16D 109.7 . . ?
O10 C161 H16E 109.7 . . ?
O10 C161 C162 110.0(4) . . ?
H16D C161 H16E 108.2 . . ?
C162 C161 H16D 109.7 . . ?
C162 C161 H16E 109.7 . . ?
C161 C162 H16F 107.8 . . ?
C161 C162 H16G 107.8 . . ?
H16F C162 H16G 107.1 . . ?
C163 C162 C161 118.0(6) . . ?
C163 C162 H16F 107.8 . . ?
C163 C162 H16G 107.8 . . ?
C162 C163 H16H 109.5 . . ?
C162 C163 H16I 109.5 . . ?
C162 C163 C164 110.9(7) . . ?
H16H C163 H16I 108.0 . . ?
C164 C163 H16H 109.5 . . ?
C164 C163 H16I 109.5 . . ?
C163 C164 H16J 109.5 . . ?
C163 C164 H16K 109.5 . . ?
C163 C164 H16L 109.5 . . ?
H16J C164 H16K 109.5 . . ?
H16J C164 H16L 109.5 . . ?
H16K C164 H16L 109.5 . . ?
O11 C167 H16M 110.2 . . ?
O11 C167 H16N 110.2 . . ?
O11 C167 C168 107.4(4) . . ?
H16M C167 H16N 108.5 . . ?
C168 C167 H16M 110.2 . . ?
C168 C167 H16N 110.2 . . ?
H16O C166 H16P 107.9 . . ?
C165 C166 H16O 109.2 . . ?
C165 C166 H16P 109.2 . . ?
C165 C166 C176 112.1(14) . . ?
C176 C166 H16O 109.2 . . ?
C176 C166 H16P 109.2 . . ?
C166 C165 H16Q 108.8 . . ?
C166 C165 H16R 108.8 . . ?
H16Q C165 H16R 107.7 . . ?
C175 C165 C166 113.7(11) . . ?
C175 C165 H16Q 108.8 . . ?
C175 C165 H16R 108.8 . . ?
C167 C168 H16S 108.5 . . ?
C167 C168 H16T 108.5 . . ?
H16S C168 H16T 107.5 . . ?
C169 C168 C167 115.0(5) . . ?
C169 C168 H16S 108.5 . . ?
C169 C168 H16T 108.5 . . ?
C168 C169 H16U 108.6 . . ?
C168 C169 H16V 108.6 . . ?
C168 C169 C170 114.8(7) . . ?
H16U C169 H16V 107.5 . . ?
C170 C169 H16U 108.6 . . ?
C170 C169 H16V 108.6 . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17B 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
O12 C171 H17D 109.5 . . ?
O12 C171 H17E 109.5 . . ?
O12 C171 C172 110.8(4) . . ?
H17D C171 H17E 108.1 . . ?
C172 C171 H17D 109.5 . . ?
C172 C171 H17E 109.5 . . ?
C171 C172 H17F 108.4 . . ?
C171 C172 H17G 108.4 . . ?
H17F C172 H17G 107.5 . . ?
C173 C172 C171 115.3(4) . . ?
C173 C172 H17F 108.4 . . ?
C173 C172 H17G 108.4 . . ?
C172 C173 H17H 109.1 . . ?
C172 C173 H17I 109.1 . . ?
C172 C173 C174 112.4(5) . . ?
H17H C173 H17I 107.9 . . ?
C174 C173 H17H 109.1 . . ?
C174 C173 H17I 109.1 . . ?
C173 C174 H17J 109.5 . . ?
C173 C174 H17K 109.5 . . ?
C173 C174 H17L 109.5 . . ?
H17J C174 H17K 109.5 . . ?
H17J C174 H17L 109.5 . . ?
H17K C174 H17L 109.5 . . ?
O9 C175 C165 111.0(8) . . ?
O9 C175 H17M 109.4 . . ?
O9 C175 H17N 109.4 . . ?
C165 C175 H17M 109.4 . . ?
C165 C175 H17N 109.4 . . ?
H17M C175 H17N 108.0 . . ?
C166 C176 H17O 109.5 . . ?
C166 C176 H17P 109.5 . . ?
C166 C176 H17Q 109.5 . . ?
H17O C176 H17P 109.5 . . ?
H17O C176 H17Q 109.5 . . ?
H17P C176 H17Q 109.5 . . ?
C150 C74 H74A 109.2 . . ?
C150 C74 H74B 109.2 . . ?
C150 C74 C1A 112.1(19) . . ?
H74A C74 H74B 107.9 . . ?
C1A C74 H74A 109.2 . . ?
C1A C74 H74B 109.2 . . ?
C74 C1A H1AA 109.5 . . ?
C74 C1A H1AB 109.5 . . ?
C74 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C73 C75 H75A 111.1 . . ?
C73 C75 H75B 111.1 . . ?
C73 C75 C76 103.3(8) . . ?
H75A C75 H75B 109.1 . . ?
C76 C75 H75A 111.1 . . ?
C76 C75 H75B 111.1 . . ?
C75 C76 H76A 111.6 . . ?
C75 C76 H76B 111.6 . . ?
C75 C76 C178 101.1(13) . . ?
H76A C76 H76B 109.4 . . ?
C178 C76 H76A 111.6 . . ?
C178 C76 H76B 111.6 . . ?
C76 C178 H17T 109.5 . . ?
C76 C178 H17U 109.5 . . ?
C76 C178 H17V 109.5 . . ?
H17T C178 H17U 109.5 . . ?
H17T C178 H17V 109.5 . . ?
H17U C178 H17V 109.5 . . ?
C73 C75A H75C 108.4 . . ?
C73 C75A H75D 108.4 . . ?
H75C C75A H75D 107.5 . . ?
C76A C75A C73 115.5(11) . . ?
C76A C75A H75C 108.4 . . ?
C76A C75A H75D 108.4 . . ?
C75A C76A H76C 111.5 . . ?
C75A C76A H76D 111.5 . . ?
C75A C76A C177 101.3(16) . . ?
H76C C76A H76D 109.3 . . ?
C177 C76A H76C 111.5 . . ?
C177 C76A H76D 111.5 . . ?
C76A C177 H17W 109.5 . . ?
C76A C177 H17X 109.5 . . ?
C76A C177 H17Y 109.5 . . ?
H17W C177 H17X 109.5 . . ?
H17W C177 H17Y 109.5 . . ?
H17X C177 H17Y 109.5 . . ?
C157 C179 H17R 106.2 . . ?
C157 C179 H17S 106.2 . . ?
C157 C179 C1B 124.4(18) . . ?
H17R C179 H17S 106.4 . . ?
C1B C179 H17R 106.2 . . ?
C1B C179 H17S 106.2 . . ?
C179 C1B H1BA 111.6 . . ?
C179 C1B H1BB 111.6 . . ?
H1BA C1B H1BB 109.4 . . ?
C1C C1B C179 100.7(19) . . ?
C1C C1B H1BA 111.6 . . ?
C1C C1B H1BB 111.6 . . ?
C1B C1C H1CA 109.5 . . ?
C1B C1C H1CB 109.5 . . ?
C1B C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C62 C63A H63C 111.3 . . ?
C62 C63A H63D 111.3 . . ?
H63C C63A H63D 109.2 . . ?
C64A C63A C62 102.2(13) . . ?
C64A C63A H63C 111.3 . . ?
C64A C63A H63D 111.3 . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
O9 C180 H18A 109.4 . . ?
O9 C180 H18B 109.4 . . ?
O9 C180 C1D 111.4(11) . . ?
H18A C180 H18B 108.0 . . ?
C1D C180 H18A 109.4 . . ?
C1D C180 H18B 109.4 . . ?
C180 C1D H1DA 109.1 . . ?
C180 C1D H1DB 109.1 . . ?
C180 C1D C1E 112.3(15) . . ?
H1DA C1D H1DB 107.9 . . ?
C1E C1D H1DA 109.1 . . ?
C1E C1D H1DB 109.1 . . ?
C1D C1E H1EA 108.0 . . ?
C1D C1E H1EB 108.0 . . ?
C1D C1E C1F 117(2) . . ?
H1EA C1E H1EB 107.3 . . ?
C1F C1E H1EA 108.0 . . ?
C1F C1E H1EB 108.0 . . ?
C1E C1F H1FA 109.5 . . ?
C1E C1F H1FB 109.5 . . ?
C1E C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 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
S1 C1 1.726(4) . ?
S1 C56 1.735(4) . ?
C1 C2 1.400(5) . ?
C1 C6 1.395(5) . ?
O1 C3 1.381(5) . ?
O1 C57 1.436(5) . ?
S2 C6 1.730(4) . ?
S2 C8 1.728(4) . ?
C2 C3 1.413(5) . ?
C2 C55 1.463(5) . ?
O2 C4 1.389(4) . ?
O2 C61 1.459(5) . ?
S3 C28 1.735(4) . ?
S3 C29 1.738(4) . ?
C3 C4 1.387(6) . ?
O3 C17 1.378(4) . ?
O3 C65 1.444(5) . ?
S4 C34 1.733(4) . ?
S4 C35 1.742(4) . ?
C4 C5 1.421(5) . ?
O4 C18 1.381(5) . ?
O4 C69 1.440(5) . ?
S6 C118 1.729(4) . ?
S6 C120 1.728(4) . ?
C6 C5 1.395(5) . ?
O6 C32 1.381(4) . ?
O6 C77 1.448(6) . ?
O7 C45 1.392(5) . ?
O7 C81 1.420(5) . ?
S7 C93 1.732(4) . ?
S7 C102 1.740(4) . ?
C7 C8 1.385(5) . ?
C7 C12 1.426(5) . ?
C7 C5 1.465(5) . ?
O8 C46 1.390(5) . ?
O8 C85 1.429(5) . ?
S8 C89 1.747(4) . ?
S8 C92 1.743(4) . ?
C8 C9 1.426(5) . ?
O9 C123 1.389(5) . ?
O9 C175 1.465(9) . ?
O9 C180 1.438(12) . ?
C9 C10 1.418(5) . ?
C9 C16 1.399(5) . ?
O10 C124 1.385(5) . ?
O10 C161 1.444(6) . ?
C10 C11 1.425(6) . ?
C10 C13 1.414(5) . ?
O11 C109 1.379(4) . ?
O11 C167 1.434(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(6) . ?
O12 C110 1.380(5) . ?
O12 C171 1.444(5) . ?
C12 H12 0.9500 . ?
O13 C95 1.382(5) . ?
O13 C145 1.434(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(5) . ?
O14 C96 1.383(4) . ?
O14 C149 1.432(5) . ?
C14 C15 1.430(5) . ?
C14 C17 1.455(5) . ?
O15 C137 1.384(5) . ?
O15 C157 1.411(5) . ?
C15 C16 1.382(5) . ?
C15 C20 1.454(5) . ?
O16 C138 1.382(5) . ?
O16 C153 1.443(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.359(6) . ?
C18 C19 1.448(5) . ?
C19 C20 1.438(5) . ?
C19 C24 1.396(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(5) . ?
C21 C22 1.386(5) . ?
C22 C23 1.433(5) . ?
C22 C28 1.430(5) . ?
C23 C24 1.396(5) . ?
C23 C25 1.430(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.371(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.434(5) . ?
C27 C28 1.391(5) . ?
C27 C30 1.456(5) . ?
C29 C30 1.392(5) . ?
C29 C34 1.395(5) . ?
C30 C31 1.423(5) . ?
C31 C32 1.402(5) . ?
C31 O5 1.376(5) . ?
C32 C33 1.415(5) . ?
C33 C34 1.398(5) . ?
C33 C36 1.459(5) . ?
C35 C36 1.381(5) . ?
C35 C40 1.423(5) . ?
C36 C37 1.432(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.359(6) . ?
C38 C39 1.422(6) . ?
C37 H37 0.9500 . ?
C39 C40 1.421(5) . ?
C39 C44 1.418(6) . ?
C40 C41 1.390(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(5) . ?
C42 C43 1.430(5) . ?
C42 C48 1.458(5) . ?
C43 C44 1.393(6) . ?
C43 C45 1.451(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.356(6) . ?
C46 C47 1.454(6) . ?
C47 C48 1.440(5) . ?
C47 C52 1.381(6) . ?
C48 C49 1.377(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(5) . ?
C50 C51 1.423(5) . ?
C50 C56 1.417(5) . ?
C51 C52 1.420(6) . ?
C51 C53 1.434(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.359(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.442(6) . ?
C55 C56 1.385(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.498(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.538(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.483(9) . ?
O5 C73 1.428(6) . ?
S5 C121 1.733(4) . ?
S5 C130 1.732(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.480(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C62 C63 1.580(10) . ?
C62 C63A 1.583(16) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.512(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.496(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.521(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.525(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.510(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.515(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.546(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 H73C 0.9900 . ?
C73 H73D 0.9900 . ?
C73 C75 1.474(10) . ?
C73 C75A 1.524(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.511(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.435(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.582(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.521(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.504(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.438(10) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.488(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.490(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.530(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.390(5) . ?
C89 C141 1.422(5) . ?
C90 C91 1.459(5) . ?
C90 C144 1.428(5) . ?
C91 C92 1.399(5) . ?
C91 C96 1.422(5) . ?
C92 C93 1.388(5) . ?
C93 C94 1.398(5) . ?
C94 C95 1.427(5) . ?
C94 C97 1.458(5) . ?
C95 C96 1.389(5) . ?
C97 C98 1.433(5) . ?
C97 C102 1.380(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.365(5) . ?
C99 H99 0.9500 . ?
C99 C100 1.431(6) . ?
C100 C101 1.425(5) . ?
C100 C103 1.410(5) . ?
C101 C102 1.427(5) . ?
C101 C106 1.392(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.393(6) . ?
C104 C105 1.435(6) . ?
C104 C110 1.473(5) . ?
C105 C106 1.386(5) . ?
C105 C107 1.448(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.433(5) . ?
C107 C111 1.380(6) . ?
C109 C108 1.459(6) . ?
C109 C110 1.366(6) . ?
C108 C114 1.390(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.400(5) . ?
C112 C113 1.421(5) . ?
C112 C118 1.418(6) . ?
C113 C114 1.416(6) . ?
C113 C115 1.429(6) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C115 C116 1.368(6) . ?
C116 H116 0.9500 . ?
C116 C117 1.429(6) . ?
C117 C118 1.396(5) . ?
C117 C119 1.470(6) . ?
C119 C120 1.402(6) . ?
C119 C124 1.421(6) . ?
C120 C121 1.382(6) . ?
C121 C122 1.399(6) . ?
C122 C123 1.424(6) . ?
C122 C125 1.465(6) . ?
C123 C124 1.389(6) . ?
C125 C126 1.434(6) . ?
C125 C130 1.385(6) . ?
C126 H126 0.9500 . ?
C126 C127 1.367(6) . ?
C127 H127 0.9500 . ?
C127 C128 1.437(6) . ?
C128 C129 1.414(5) . ?
C128 C134 1.417(6) . ?
C129 C130 1.421(6) . ?
C129 C131 1.395(6) . ?
C131 H131 0.9500 . ?
C131 C132 1.380(5) . ?
C132 C133 1.425(6) . ?
C132 C135 1.456(6) . ?
C133 C134 1.399(6) . ?
C133 C138 1.458(6) . ?
C134 H134 0.9500 . ?
C135 C136 1.427(5) . ?
C135 C142 1.380(5) . ?
C136 C137 1.473(6) . ?
C136 C139 1.380(6) . ?
C137 C138 1.350(6) . ?
C139 H139 0.9500 . ?
C139 C140 1.423(6) . ?
C140 C141 1.429(5) . ?
C140 C143 1.436(6) . ?
C141 C142 1.389(6) . ?
C142 H142 0.9500 . ?
C143 H143 0.9500 . ?
C143 C144 1.364(6) . ?
C144 H144 0.9500 . ?
C145 H14A 0.9900 . ?
C145 H14B 0.9900 . ?
C145 C146 1.530(7) . ?
C146 H14C 0.9900 . ?
C146 H14D 0.9900 . ?
C146 C147 1.431(8) . ?
C147 H14E 0.9900 . ?
C147 H14F 0.9900 . ?
C147 C148 1.533(9) . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C148 H14I 0.9800 . ?
C149 H14J 0.9900 . ?
C149 H14K 0.9900 . ?
C149 C150 1.494(7) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 H15C 0.9900 . ?
C150 H15D 0.9900 . ?
C150 C151 1.443(10) . ?
C150 C74 1.462(18) . ?
C151 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C151 C152 1.549(12) . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C153 H15J 0.9900 . ?
C153 H15K 0.9900 . ?
C153 C154 1.500(6) . ?
C154 H15L 0.9900 . ?
C154 H15M 0.9900 . ?
C154 C155 1.517(7) . ?
C155 H15N 0.9900 . ?
C155 H15O 0.9900 . ?
C155 C156 1.506(8) . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C156 H15R 0.9800 . ?
C157 H15S 0.9900 . ?
C157 H15T 0.9900 . ?
C157 H15U 0.9900 . ?
C157 H15V 0.9900 . ?
C157 C158 1.522(10) . ?
C157 C179 1.497(15) . ?
C158 H15W 0.9900 . ?
C158 H15X 0.9900 . ?
C158 C159 1.556(12) . ?
C159 H15Y 0.9900 . ?
C159 H 0.9900 . ?
C159 C160 1.570(18) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 H16D 0.9900 . ?
C161 H16E 0.9900 . ?
C161 C162 1.494(7) . ?
C162 H16F 0.9900 . ?
C162 H16G 0.9900 . ?
C162 C163 1.389(9) . ?
C163 H16H 0.9900 . ?
C163 H16I 0.9900 . ?
C163 C164 1.552(9) . ?
C164 H16J 0.9800 . ?
C164 H16K 0.9800 . ?
C164 H16L 0.9800 . ?
C167 H16M 0.9900 . ?
C167 H16N 0.9900 . ?
C167 C168 1.515(7) . ?
C166 H16O 0.9900 . ?
C166 H16P 0.9900 . ?
C166 C165 1.521(13) . ?
C166 C176 1.59(2) . ?
C165 H16Q 0.9900 . ?
C165 H16R 0.9900 . ?
C165 C175 1.483(10) . ?
C168 H16S 0.9900 . ?
C168 H16T 0.9900 . ?
C168 C169 1.505(9) . ?
C169 H16U 0.9900 . ?
C169 H16V 0.9900 . ?
C169 C170 1.531(11) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9900 . ?
C171 H17E 0.9900 . ?
C171 C172 1.514(6) . ?
C172 H17F 0.9900 . ?
C172 H17G 0.9900 . ?
C172 C173 1.490(7) . ?
C173 H17H 0.9900 . ?
C173 H17I 0.9900 . ?
C173 C174 1.522(7) . ?
C174 H17J 0.9800 . ?
C174 H17K 0.9800 . ?
C174 H17L 0.9800 . ?
C175 H17M 0.9900 . ?
C175 H17N 0.9900 . ?
C176 H17O 0.9800 . ?
C176 H17P 0.9800 . ?
C176 H17Q 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C1A 1.55(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.536(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C178 1.64(2) . ?
C178 H17T 0.9800 . ?
C178 H17U 0.9800 . ?
C178 H17V 0.9800 . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.503(14) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C177 1.63(2) . ?
C177 H17W 0.9800 . ?
C177 H17X 0.9800 . ?
C177 H17Y 0.9800 . ?
C179 H17R 0.9900 . ?
C179 H17S 0.9900 . ?
C179 C1B 1.636(19) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.53(2) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.514(16) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C180 C1D 1.476(14) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.537(18) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.59(2) . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 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
S1 C1 C2 C3 -173.7(3) . . . . ?
S1 C1 C2 C55 0.2(4) . . . . ?
S1 C1 C6 S2 -1.0(5) . . . . ?
S1 C1 C6 C5 169.8(3) . . . . ?
C1 S1 C56 C50 171.0(3) . . . . ?
C1 S1 C56 C55 -1.9(3) . . . . ?
C1 C2 C3 O1 177.8(3) . . . . ?
C1 C2 C3 C4 4.2(6) . . . . ?
C1 C2 C55 C54 -174.9(4) . . . . ?
C1 C2 C55 C56 -1.6(5) . . . . ?
C1 C6 C5 C4 2.1(6) . . . . ?
C1 C6 C5 C7 -172.3(4) . . . . ?
O1 C3 C4 O2 0.8(6) . . . . ?
O1 C3 C4 C5 -175.9(4) . . . . ?
O1 C57 C58 C59 -179.1(4) . . . . ?
S2 C6 C5 C4 173.7(3) . . . . ?
S2 C6 C5 C7 -0.7(4) . . . . ?
S2 C8 C9 C10 177.5(3) . . . . ?
S2 C8 C9 C16 4.1(5) . . . . ?
C2 C1 C6 S2 -170.8(3) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C2 C3 C4 O2 174.4(4) . . . . ?
C2 C3 C4 C5 -2.3(6) . . . . ?
C2 C55 C56 S1 2.3(4) . . . . ?
C2 C55 C56 C50 -170.4(4) . . . . ?
O2 C4 C5 C6 -177.7(3) . . . . ?
O2 C4 C5 C7 -4.7(7) . . . . ?
O2 C61 C62 C63 172.3(5) . . . . ?
O2 C61 C62 C63A -148.3(7) . . . . ?
S3 C29 C30 C27 -1.7(4) . . . . ?
S3 C29 C30 C31 -173.9(3) . . . . ?
S3 C29 C34 S4 -0.4(5) . . . . ?
S3 C29 C34 C33 170.7(3) . . . . ?
C3 O1 C57 C58 82.1(5) . . . . ?
C3 C2 C55 C54 -2.2(8) . . . . ?
C3 C2 C55 C56 171.1(4) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C3 C4 C5 C7 172.0(4) . . . . ?
O3 C17 C18 O4 -8.9(6) . . . . ?
O3 C17 C18 C19 174.4(3) . . . . ?
O3 C65 C66 C67 -63.1(5) . . . . ?
S4 C35 C36 C33 -4.1(4) . . . . ?
S4 C35 C36 C37 177.6(3) . . . . ?
S4 C35 C40 C39 -179.6(3) . . . . ?
S4 C35 C40 C41 7.5(5) . . . . ?
C4 O2 C61 C62 -173.8(4) . . . . ?
O4 C18 C19 C20 178.9(3) . . . . ?
O4 C18 C19 C24 -2.4(6) . . . . ?
O4 C69 C70 C71 -170.7(4) . . . . ?
S6 C120 C121 S5 -1.1(6) . . . . ?
S6 C120 C121 C122 -175.0(3) . . . . ?
C6 C1 C2 C3 -3.1(6) . . . . ?
C6 C1 C2 C55 170.8(4) . . . . ?
C6 S2 C8 C7 3.1(3) . . . . ?
C6 S2 C8 C9 -170.7(3) . . . . ?
O6 C32 C33 C34 -179.5(3) . . . . ?
O6 C32 C33 C36 -7.7(6) . . . . ?
O6 C77 C78 C79 -66.0(7) . . . . ?
O7 C45 C46 O8 -9.4(6) . . . . ?
O7 C45 C46 C47 173.9(4) . . . . ?
O7 C81 C82 C83 -56.7(7) . . . . ?
S7 C93 C94 C95 179.8(3) . . . . ?
S7 C93 C94 C97 -3.5(4) . . . . ?
C7 C8 C9 C10 4.2(6) . . . . ?
C7 C8 C9 C16 -169.2(4) . . . . ?
O8 C46 C47 C48 177.2(3) . . . . ?
O8 C46 C47 C52 -3.5(6) . . . . ?
O8 C85 C86 C87 -62.8(6) . . . . ?
S8 C89 C90 C91 -2.3(4) . . . . ?
S8 C89 C90 C144 -177.7(3) . . . . ?
S8 C89 C141 C140 174.1(3) . . . . ?
S8 C89 C141 C142 1.8(5) . . . . ?
S8 C92 C93 S7 1.0(5) . . . . ?
S8 C92 C93 C94 -172.7(3) . . . . ?
C8 S2 C6 C1 170.1(4) . . . . ?
C8 S2 C6 C5 -1.3(3) . . . . ?
C8 C7 C12 C11 4.7(6) . . . . ?
C8 C7 C5 C4 -170.4(4) . . . . ?
C8 C7 C5 C6 3.0(5) . . . . ?
C8 C9 C10 C11 1.6(5) . . . . ?
C8 C9 C10 C13 -174.1(3) . . . . ?
C8 C9 C16 C15 169.7(4) . . . . ?
O9 C123 C124 O10 2.4(6) . . . . ?
O9 C123 C124 C119 179.2(4) . . . . ?
O9 C180 C1D C1E -171.8(18) . . . . ?
C9 C10 C11 C12 -4.2(6) . . . . ?
C9 C10 C13 C14 3.6(6) . . . . ?
O10 C161 C162 C163 -59.5(8) . . . . ?
C10 C9 C16 C15 -3.6(6) . . . . ?
C10 C11 C12 C7 1.0(6) . . . . ?
C10 C13 C14 C15 -2.4(6) . . . . ?
C10 C13 C14 C17 173.7(4) . . . . ?
O11 C109 C108 C107 -176.4(3) . . . . ?
O11 C109 C108 C114 5.9(6) . . . . ?
O11 C109 C110 O12 1.1(6) . . . . ?
O11 C109 C110 C104 -175.1(3) . . . . ?
O11 C167 C168 C169 63.9(7) . . . . ?
C11 C10 C13 C14 -171.9(4) . . . . ?
O12 C171 C172 C173 80.0(6) . . . . ?
C12 C7 C8 S2 178.9(3) . . . . ?
C12 C7 C8 C9 -7.3(6) . . . . ?
C12 C7 C5 C4 6.0(8) . . . . ?
C12 C7 C5 C6 179.4(4) . . . . ?
O13 C95 C96 O14 9.3(6) . . . . ?
O13 C95 C96 C91 -174.5(3) . . . . ?
O13 C145 C146 C147 -175.6(6) . . . . ?
C13 C10 C11 C12 171.3(4) . . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C13 C14 C15 C20 171.6(4) . . . . ?
C13 C14 C17 O3 13.8(6) . . . . ?
C13 C14 C17 C18 -167.4(4) . . . . ?
O14 C149 C150 C151 -60.9(9) . . . . ?
O14 C149 C150 C74 -167.3(15) . . . . ?
C14 C15 C16 C9 4.8(6) . . . . ?
C14 C15 C20 C19 -3.7(5) . . . . ?
C14 C15 C20 C21 -177.1(4) . . . . ?
C14 C17 C18 O4 172.4(3) . . . . ?
C14 C17 C18 C19 -4.3(6) . . . . ?
O15 C137 C138 O16 2.1(6) . . . . ?
O15 C137 C138 C133 -173.1(4) . . . . ?
O15 C157 C158 C159 -172.1(8) . . . . ?
O15 C157 C179 C1B -136(2) . . . . ?
C15 C14 C17 O3 -170.0(3) . . . . ?
C15 C14 C17 C18 8.8(6) . . . . ?
O16 C153 C154 C155 71.4(5) . . . . ?
C16 C9 C10 C11 175.1(4) . . . . ?
C16 C9 C10 C13 -0.7(5) . . . . ?
C16 C15 C20 C19 169.5(3) . . . . ?
C16 C15 C20 C21 -3.9(6) . . . . ?
C17 O3 C65 C66 -172.4(3) . . . . ?
C17 C14 C15 C16 -178.1(3) . . . . ?
C17 C14 C15 C20 -4.7(5) . . . . ?
C17 C18 C19 C20 -4.4(6) . . . . ?
C17 C18 C19 C24 174.4(4) . . . . ?
C18 O4 C69 C70 -156.8(4) . . . . ?
C18 C19 C20 C15 8.2(5) . . . . ?
C18 C19 C20 C21 -178.2(3) . . . . ?
C18 C19 C24 C23 -174.6(4) . . . . ?
C21 C22 C23 C24 2.5(5) . . . . ?
C21 C22 C23 C25 -172.9(4) . . . . ?
C21 C22 C28 S3 -5.5(5) . . . . ?
C21 C22 C28 C27 166.2(4) . . . . ?
C20 C15 C16 C9 -168.6(4) . . . . ?
C20 C19 C24 C23 4.1(6) . . . . ?
C20 C21 C22 C23 4.7(6) . . . . ?
C20 C21 C22 C28 -166.0(4) . . . . ?
C22 C21 C20 C15 166.1(4) . . . . ?
C22 C21 C20 C19 -7.5(6) . . . . ?
C22 C23 C24 C19 -6.9(6) . . . . ?
C22 C23 C25 C26 5.6(6) . . . . ?
C23 C22 C28 S3 -176.4(3) . . . . ?
C23 C22 C28 C27 -4.7(5) . . . . ?
C23 C25 C26 C27 -2.9(6) . . . . ?
C24 C19 C20 C15 -170.6(3) . . . . ?
C24 C19 C20 C21 3.1(5) . . . . ?
C24 C23 C25 C26 -169.4(4) . . . . ?
C25 C23 C24 C19 168.1(4) . . . . ?
C25 C26 C27 C28 -3.6(6) . . . . ?
C25 C26 C27 C30 171.0(4) . . . . ?
C26 C27 C28 S3 179.7(3) . . . . ?
C26 C27 C28 C22 7.4(5) . . . . ?
C26 C27 C30 C29 -176.3(4) . . . . ?
C26 C27 C30 C31 -5.5(7) . . . . ?
C27 C30 C31 C32 -167.4(4) . . . . ?
C27 C30 C31 O5 8.8(6) . . . . ?
C28 S3 C29 C30 3.3(3) . . . . ?
C28 S3 C29 C34 -168.4(4) . . . . ?
C28 C22 C23 C24 173.5(3) . . . . ?
C28 C22 C23 C25 -1.9(5) . . . . ?
C28 C27 C30 C29 -1.4(5) . . . . ?
C28 C27 C30 C31 169.4(4) . . . . ?
C29 S3 C28 C22 168.1(3) . . . . ?
C29 S3 C28 C27 -4.2(3) . . . . ?
C29 C30 C31 C32 3.0(6) . . . . ?
C29 C30 C31 O5 179.2(3) . . . . ?
C30 C27 C28 S3 4.0(4) . . . . ?
C30 C27 C28 C22 -168.3(3) . . . . ?
C30 C29 C34 S4 -171.4(3) . . . . ?
C30 C29 C34 C33 -0.3(6) . . . . ?
C30 C31 C32 O6 177.1(3) . . . . ?
C30 C31 C32 C33 -1.7(6) . . . . ?
C30 C31 O5 C73 97.7(5) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C31 C32 C33 C36 171.1(4) . . . . ?
C31 O5 C73 C75 179.8(6) . . . . ?
C31 O5 C73 C75A 162.4(7) . . . . ?
C32 O6 C77 C78 -168.5(4) . . . . ?
C32 C31 O5 C73 -86.1(5) . . . . ?
C32 C33 C34 S4 173.7(3) . . . . ?
C32 C33 C34 C29 1.7(6) . . . . ?
C32 C33 C36 C35 -169.9(4) . . . . ?
C32 C33 C36 C37 8.1(7) . . . . ?
C33 C36 C37 C38 -173.7(4) . . . . ?
C34 S4 C35 C36 3.6(3) . . . . ?
C34 S4 C35 C40 -169.7(3) . . . . ?
C34 C29 C30 C27 170.1(4) . . . . ?
C34 C29 C30 C31 -2.0(6) . . . . ?
C34 C33 C36 C35 2.4(5) . . . . ?
C34 C33 C36 C37 -179.6(4) . . . . ?
C35 S4 C34 C29 169.5(4) . . . . ?
C35 S4 C34 C33 -2.1(3) . . . . ?
C35 C36 C37 C38 4.2(6) . . . . ?
C35 C40 C41 C42 168.5(4) . . . . ?
C36 C33 C34 S4 0.3(4) . . . . ?
C36 C33 C34 C29 -171.7(3) . . . . ?
C36 C35 C40 C39 7.6(6) . . . . ?
C36 C35 C40 C41 -165.2(4) . . . . ?
C38 C39 C40 C35 -1.2(6) . . . . ?
C38 C39 C40 C41 171.7(4) . . . . ?
C38 C39 C44 C43 -168.3(4) . . . . ?
C37 C38 C39 C40 -3.4(6) . . . . ?
C37 C38 C39 C44 170.8(4) . . . . ?
C39 C38 C37 C36 2.0(7) . . . . ?
C39 C40 C41 C42 -4.1(6) . . . . ?
C40 C35 C36 C33 169.2(4) . . . . ?
C40 C35 C36 C37 -9.0(6) . . . . ?
C40 C39 C44 C43 6.0(6) . . . . ?
C40 C41 C42 C43 7.9(6) . . . . ?
C40 C41 C42 C48 -166.0(4) . . . . ?
C41 C42 C43 C44 -4.7(6) . . . . ?
C41 C42 C43 C45 -179.7(4) . . . . ?
C41 C42 C48 C47 170.2(4) . . . . ?
C41 C42 C48 C49 -1.3(6) . . . . ?
C42 C43 C44 C39 -2.3(6) . . . . ?
C42 C43 C45 O7 -168.2(4) . . . . ?
C42 C43 C45 C46 9.4(6) . . . . ?
C42 C48 C49 C50 166.9(4) . . . . ?
C43 C42 C48 C47 -3.6(6) . . . . ?
C43 C42 C48 C49 -175.1(4) . . . . ?
C43 C45 C46 O8 173.2(4) . . . . ?
C43 C45 C46 C47 -3.5(7) . . . . ?
C44 C39 C40 C35 -175.8(4) . . . . ?
C44 C39 C40 C41 -2.9(6) . . . . ?
C44 C43 C45 O7 16.9(6) . . . . ?
C44 C43 C45 C46 -165.5(4) . . . . ?
C45 O7 C81 C82 176.1(4) . . . . ?
C45 C43 C44 C39 172.6(4) . . . . ?
C45 C46 C47 C48 -5.9(6) . . . . ?
C45 C46 C47 C52 173.4(4) . . . . ?
C46 O8 C85 C86 179.6(4) . . . . ?
C46 C47 C48 C42 9.3(5) . . . . ?
C46 C47 C48 C49 -179.0(4) . . . . ?
C46 C47 C52 C51 -176.1(4) . . . . ?
C47 C48 C49 C50 -4.7(6) . . . . ?
C48 C42 C43 C44 169.3(4) . . . . ?
C48 C42 C43 C45 -5.7(6) . . . . ?
C48 C47 C52 C51 3.2(6) . . . . ?
C48 C49 C50 C51 2.9(6) . . . . ?
C48 C49 C50 C56 -169.0(4) . . . . ?
C49 C50 C51 C52 2.0(6) . . . . ?
C49 C50 C51 C53 -175.5(4) . . . . ?
C49 C50 C56 S1 -1.1(5) . . . . ?
C49 C50 C56 C55 171.2(4) . . . . ?
C50 C51 C52 C47 -5.0(6) . . . . ?
C50 C51 C53 C54 4.5(6) . . . . ?
C51 C50 C56 S1 -173.0(3) . . . . ?
C51 C50 C56 C55 -0.8(6) . . . . ?
C51 C53 C54 C55 -1.2(7) . . . . ?
C52 C47 C48 C42 -170.0(4) . . . . ?
C52 C47 C48 C49 1.7(6) . . . . ?
C52 C51 C53 C54 -172.8(4) . . . . ?
C53 C51 C52 C47 172.3(4) . . . . ?
C53 C54 C55 C2 170.0(4) . . . . ?
C53 C54 C55 C56 -3.0(6) . . . . ?
C54 C55 C56 S1 176.8(3) . . . . ?
C54 C55 C56 C50 4.0(6) . . . . ?
C55 C2 C3 O1 5.5(7) . . . . ?
C55 C2 C3 C4 -168.0(4) . . . . ?
C56 S1 C1 C2 0.9(3) . . . . ?
C56 S1 C1 C6 -169.5(4) . . . . ?
C56 C50 C51 C52 174.0(4) . . . . ?
C56 C50 C51 C53 -3.5(6) . . . . ?
C57 O1 C3 C2 79.9(5) . . . . ?
C57 O1 C3 C4 -106.4(4) . . . . ?
C57 C58 C59 C60 -176.6(6) . . . . ?
O5 C31 C32 O6 1.0(6) . . . . ?
O5 C31 C32 C33 -177.8(3) . . . . ?
O5 C73 C75 C76 -77.1(10) . . . . ?
O5 C73 C75A C76A -167.8(14) . . . . ?
S5 C121 C122 C123 179.7(3) . . . . ?
S5 C121 C122 C125 -1.9(5) . . . . ?
C5 C7 C8 S2 -4.1(4) . . . . ?
C5 C7 C8 C9 169.7(3) . . . . ?
C5 C7 C12 C11 -171.5(4) . . . . ?
C61 O2 C4 C3 -82.0(5) . . . . ?
C61 O2 C4 C5 94.7(4) . . . . ?
C61 C62 C63 C64 81.7(7) . . . . ?
C61 C62 C63A C64A -90.5(13) . . . . ?
C65 O3 C17 C14 -107.0(4) . . . . ?
C65 O3 C17 C18 74.2(5) . . . . ?
C65 C66 C67 C68 172.7(4) . . . . ?
C69 O4 C18 C17 74.3(5) . . . . ?
C69 O4 C18 C19 -108.9(4) . . . . ?
C69 C70 C71 C72 81.1(7) . . . . ?
C73 C75 C76 C178 -177.2(13) . . . . ?
C73 C75A C76A C177 161(2) . . . . ?
C77 O6 C32 C31 -82.8(5) . . . . ?
C77 O6 C32 C33 96.0(4) . . . . ?
C77 C78 C79 C80 174.8(6) . . . . ?
C81 O7 C45 C43 -109.2(4) . . . . ?
C81 O7 C45 C46 73.3(5) . . . . ?
C81 C82 C83 C84 -69.2(7) . . . . ?
C85 O8 C46 C45 74.9(5) . . . . ?
C85 O8 C46 C47 -108.1(4) . . . . ?
C85 C86 C87 C88 179.3(5) . . . . ?
C89 S8 C92 C91 -4.3(3) . . . . ?
C89 S8 C92 C93 170.1(4) . . . . ?
C89 C90 C91 C92 -0.9(5) . . . . ?
C89 C90 C91 C96 -176.3(4) . . . . ?
C89 C90 C144 C143 5.0(6) . . . . ?
C89 C141 C142 C135 168.5(4) . . . . ?
C90 C89 C141 C140 4.8(6) . . . . ?
C90 C89 C141 C142 -167.5(4) . . . . ?
C90 C91 C92 S8 3.8(4) . . . . ?
C90 C91 C92 C93 -170.8(4) . . . . ?
C90 C91 C96 O14 -15.8(6) . . . . ?
C90 C91 C96 C95 167.8(4) . . . . ?
C91 C90 C144 C143 -169.3(4) . . . . ?
C91 C92 C93 S7 174.9(3) . . . . ?
C91 C92 C93 C94 1.3(6) . . . . ?
C92 S8 C89 C90 3.7(3) . . . . ?
C92 S8 C89 C141 -166.5(3) . . . . ?
C92 C91 C96 O14 169.0(3) . . . . ?
C92 C91 C96 C95 -7.4(6) . . . . ?
C92 C93 C94 C95 -5.9(6) . . . . ?
C92 C93 C94 C97 170.8(4) . . . . ?
C93 S7 C102 C97 -4.0(3) . . . . ?
C93 S7 C102 C101 167.4(3) . . . . ?
C93 C94 C95 O13 -178.8(3) . . . . ?
C93 C94 C95 C96 3.9(6) . . . . ?
C93 C94 C97 C98 -173.8(4) . . . . ?
C93 C94 C97 C102 0.5(5) . . . . ?
C94 C95 C96 O14 -173.4(3) . . . . ?
C94 C95 C96 C91 2.8(6) . . . . ?
C94 C97 C98 C99 170.5(4) . . . . ?
C94 C97 C102 S7 2.8(4) . . . . ?
C94 C97 C102 C101 -168.5(3) . . . . ?
C95 O13 C145 C146 -179.5(4) . . . . ?
C95 C94 C97 C98 2.2(7) . . . . ?
C95 C94 C97 C102 176.5(4) . . . . ?
C96 O14 C149 C150 177.6(4) . . . . ?
C96 C91 C92 S8 179.9(3) . . . . ?
C96 C91 C92 C93 5.4(6) . . . . ?
C97 C94 C95 O13 5.4(6) . . . . ?
C97 C94 C95 C96 -171.9(4) . . . . ?
C97 C98 C99 C100 -2.4(6) . . . . ?
C98 C97 C102 S7 177.9(3) . . . . ?
C98 C97 C102 C101 6.7(6) . . . . ?
C98 C99 C100 C101 5.2(6) . . . . ?
C98 C99 C100 C103 -171.4(4) . . . . ?
C99 C100 C101 C102 -2.1(5) . . . . ?
C99 C100 C101 C106 -173.6(4) . . . . ?
C99 C100 C103 C104 172.1(4) . . . . ?
C100 C101 C102 S7 -174.4(3) . . . . ?
C100 C101 C102 C97 -3.8(6) . . . . ?
C100 C101 C106 C105 3.0(6) . . . . ?
C100 C103 C104 C105 -0.4(6) . . . . ?
C100 C103 C104 C110 -177.8(4) . . . . ?
C101 C100 C103 C104 -4.5(6) . . . . ?
C102 S7 C93 C92 -169.8(4) . . . . ?
C102 S7 C93 C94 4.3(3) . . . . ?
C102 C97 C98 C99 -3.5(6) . . . . ?
C102 C101 C106 C105 -168.2(4) . . . . ?
C103 C100 C101 C102 174.7(3) . . . . ?
C103 C100 C101 C106 3.3(5) . . . . ?
C103 C104 C105 C106 6.4(5) . . . . ?
C103 C104 C105 C107 -167.5(4) . . . . ?
C103 C104 C110 O12 -9.1(6) . . . . ?
C103 C104 C110 C109 167.1(4) . . . . ?
C104 C105 C106 C101 -7.8(6) . . . . ?
C104 C105 C107 C108 -2.0(5) . . . . ?
C104 C105 C107 C111 171.0(4) . . . . ?
C105 C104 C110 O12 173.3(3) . . . . ?
C105 C104 C110 C109 -10.4(6) . . . . ?
C105 C107 C108 C109 -6.2(5) . . . . ?
C105 C107 C108 C114 171.6(4) . . . . ?
C105 C107 C111 C112 -170.4(4) . . . . ?
C106 C101 C102 S7 -3.2(5) . . . . ?
C106 C101 C102 C97 167.4(4) . . . . ?
C106 C105 C107 C108 -175.7(4) . . . . ?
C106 C105 C107 C111 -2.7(6) . . . . ?
C107 C105 C106 C101 166.1(4) . . . . ?
C107 C108 C114 C113 -0.3(6) . . . . ?
C107 C111 C112 C113 -2.0(6) . . . . ?
C107 C111 C112 C118 171.7(4) . . . . ?
C109 O11 C167 C168 -176.4(4) . . . . ?
C109 C108 C114 C113 177.3(4) . . . . ?
C108 C107 C111 C112 2.7(6) . . . . ?
C108 C109 C110 O12 178.6(3) . . . . ?
C108 C109 C110 C104 2.4(6) . . . . ?
C110 O12 C171 C172 -160.5(4) . . . . ?
C110 C104 C105 C106 -176.0(3) . . . . ?
C110 C104 C105 C107 10.1(5) . . . . ?
C110 C109 C108 C107 6.0(6) . . . . ?
C110 C109 C108 C114 -171.7(4) . . . . ?
C111 C107 C108 C109 -179.4(3) . . . . ?
C111 C107 C108 C114 -1.6(6) . . . . ?
C111 C112 C113 C114 0.0(6) . . . . ?
C111 C112 C113 C115 176.6(4) . . . . ?
C111 C112 C118 S6 -0.4(5) . . . . ?
C111 C112 C118 C117 -174.2(4) . . . . ?
C112 C113 C114 C108 1.1(6) . . . . ?
C112 C113 C115 C116 -3.2(6) . . . . ?
C113 C112 C118 S6 173.4(3) . . . . ?
C113 C112 C118 C117 -0.4(6) . . . . ?
C113 C115 C116 C117 0.9(7) . . . . ?
C114 C113 C115 C116 173.2(4) . . . . ?
C115 C113 C114 C108 -175.3(4) . . . . ?
C115 C116 C117 C118 1.6(6) . . . . ?
C115 C116 C117 C119 -170.8(4) . . . . ?
C116 C117 C118 S6 -176.0(3) . . . . ?
C116 C117 C118 C112 -1.8(6) . . . . ?
C116 C117 C119 C120 172.2(4) . . . . ?
C116 C117 C119 C124 -5.8(8) . . . . ?
C117 C119 C120 S6 2.9(5) . . . . ?
C117 C119 C120 C121 -171.2(4) . . . . ?
C117 C119 C124 O10 -10.4(7) . . . . ?
C117 C119 C124 C123 172.6(4) . . . . ?
C118 S6 C120 C119 -3.4(3) . . . . ?
C118 S6 C120 C121 170.6(4) . . . . ?
C118 C112 C113 C114 -173.8(4) . . . . ?
C118 C112 C113 C115 2.9(6) . . . . ?
C118 C117 C119 C120 -0.5(5) . . . . ?
C118 C117 C119 C124 -178.5(4) . . . . ?
C119 C117 C118 S6 -2.0(5) . . . . ?
C119 C117 C118 C112 172.2(4) . . . . ?
C119 C120 C121 S5 172.4(3) . . . . ?
C119 C120 C121 C122 -1.5(7) . . . . ?
C120 S6 C118 C112 -171.3(4) . . . . ?
C120 S6 C118 C117 3.0(3) . . . . ?
C120 C119 C124 O10 171.7(4) . . . . ?
C120 C119 C124 C123 -5.3(6) . . . . ?
C120 C121 C122 C123 -5.8(6) . . . . ?
C120 C121 C122 C125 172.5(4) . . . . ?
C121 S5 C130 C125 -2.8(3) . . . . ?
C121 S5 C130 C129 171.1(3) . . . . ?
C121 C122 C123 O9 -173.7(4) . . . . ?
C121 C122 C123 C124 7.6(6) . . . . ?
C121 C122 C125 C126 -173.8(4) . . . . ?
C121 C122 C125 C130 -0.2(5) . . . . ?
C122 C123 C124 O10 -179.0(4) . . . . ?
C122 C123 C124 C119 -2.1(7) . . . . ?
C122 C125 C126 C127 170.8(4) . . . . ?
C122 C125 C130 S5 2.2(5) . . . . ?
C122 C125 C130 C129 -171.4(4) . . . . ?
C123 O9 C175 C165 78.7(9) . . . . ?
C123 O9 C180 C1D -83.6(16) . . . . ?
C123 C122 C125 C126 4.1(8) . . . . ?
C123 C122 C125 C130 177.8(4) . . . . ?
C124 O10 C161 C162 -170.5(4) . . . . ?
C124 C119 C120 S6 -178.8(3) . . . . ?
C124 C119 C120 C121 7.2(6) . . . . ?
C125 C122 C123 O9 8.5(7) . . . . ?
C125 C122 C123 C124 -170.2(4) . . . . ?
C125 C126 C127 C128 -0.3(7) . . . . ?
C126 C125 C130 S5 177.0(3) . . . . ?
C126 C125 C130 C129 3.4(6) . . . . ?
C126 C127 C128 C129 2.5(6) . . . . ?
C126 C127 C128 C134 -174.1(4) . . . . ?
C127 C128 C129 C130 -1.8(6) . . . . ?
C127 C128 C129 C131 -175.7(4) . . . . ?
C127 C128 C134 C133 174.4(4) . . . . ?
C128 C129 C130 S5 -174.4(3) . . . . ?
C128 C129 C130 C125 -1.2(6) . . . . ?
C128 C129 C131 C132 0.5(6) . . . . ?
C129 C128 C134 C133 -2.2(6) . . . . ?
C129 C131 C132 C133 -1.3(6) . . . . ?
C129 C131 C132 C135 172.7(4) . . . . ?
C130 S5 C121 C120 -171.7(4) . . . . ?
C130 S5 C121 C122 2.7(3) . . . . ?
C130 C125 C126 C127 -2.6(6) . . . . ?
C130 C129 C131 C132 -173.3(4) . . . . ?
C131 C129 C130 S5 -0.5(5) . . . . ?
C131 C129 C130 C125 172.8(4) . . . . ?
C131 C132 C133 C134 0.4(6) . . . . ?
C131 C132 C133 C138 177.6(4) . . . . ?
C131 C132 C135 C136 -169.5(4) . . . . ?
C131 C132 C135 C142 5.6(6) . . . . ?
C132 C133 C134 C128 1.4(6) . . . . ?
C132 C133 C138 O16 176.5(3) . . . . ?
C132 C133 C138 C137 -8.2(6) . . . . ?
C132 C135 C136 C137 -7.7(5) . . . . ?
C132 C135 C136 C139 170.4(4) . . . . ?
C132 C135 C142 C141 -167.9(4) . . . . ?
C133 C132 C135 C136 4.4(6) . . . . ?
C133 C132 C135 C142 179.5(4) . . . . ?
C134 C128 C129 C130 175.2(4) . . . . ?
C134 C128 C129 C131 1.3(6) . . . . ?
C134 C133 C138 O16 -6.4(6) . . . . ?
C134 C133 C138 C137 168.9(4) . . . . ?
C135 C132 C133 C134 -173.6(4) . . . . ?
C135 C132 C133 C138 3.5(6) . . . . ?
C135 C136 C137 O15 -178.7(3) . . . . ?
C135 C136 C137 C138 3.3(6) . . . . ?
C135 C136 C139 C140 -1.1(6) . . . . ?
C136 C135 C142 C141 7.3(6) . . . . ?
C136 C137 C138 O16 180.0(3) . . . . ?
C136 C137 C138 C133 4.8(6) . . . . ?
C136 C139 C140 C141 4.7(6) . . . . ?
C136 C139 C140 C143 -170.5(4) . . . . ?
C137 O15 C157 C158 -152.5(6) . . . . ?
C137 O15 C157 C179 -172.0(15) . . . . ?
C137 C136 C139 C140 176.9(4) . . . . ?
C138 O16 C153 C154 -174.6(4) . . . . ?
C138 C133 C134 C128 -175.6(4) . . . . ?
C139 C136 C137 O15 3.2(6) . . . . ?
C139 C136 C137 C138 -174.8(4) . . . . ?
C139 C140 C141 C89 -174.8(4) . . . . ?
C139 C140 C141 C142 -2.4(6) . . . . ?
C139 C140 C143 C144 172.0(4) . . . . ?
C140 C141 C142 C135 -3.7(6) . . . . ?
C140 C143 C144 C90 0.2(6) . . . . ?
C141 C89 C90 C91 167.8(4) . . . . ?
C141 C89 C90 C144 -7.6(6) . . . . ?
C141 C140 C143 C144 -3.1(6) . . . . ?
C142 C135 C136 C137 177.0(3) . . . . ?
C142 C135 C136 C139 -4.9(6) . . . . ?
C143 C140 C141 C89 0.7(5) . . . . ?
C143 C140 C141 C142 173.1(4) . . . . ?
C144 C90 C91 C92 173.7(4) . . . . ?
C144 C90 C91 C96 -1.7(8) . . . . ?
C145 O13 C95 C94 97.5(4) . . . . ?
C145 O13 C95 C96 -85.1(5) . . . . ?
C145 C146 C147 C148 -174.6(7) . . . . ?
C149 O14 C96 C91 113.9(4) . . . . ?
C149 O14 C96 C95 -69.7(5) . . . . ?
C149 C150 C151 C152 173.8(10) . . . . ?
C149 C150 C74 C1A 155(2) . . . . ?
C153 O16 C138 C133 -78.2(5) . . . . ?
C153 O16 C138 C137 106.5(5) . . . . ?
C153 C154 C155 C156 -178.6(5) . . . . ?
C157 O15 C137 C136 85.2(5) . . . . ?
C157 O15 C137 C138 -96.8(5) . . . . ?
C157 C158 C159 C160 -167.2(12) . . . . ?
C157 C179 C1B C1C -143(3) . . . . ?
C161 O10 C124 C119 119.1(4) . . . . ?
C161 O10 C124 C123 -63.9(6) . . . . ?
C161 C162 C163 C164 -176.1(7) . . . . ?
C167 O11 C109 C108 82.2(5) . . . . ?
C167 O11 C109 C110 -100.2(5) . . . . ?
C167 C168 C169 C170 71.5(8) . . . . ?
C166 C165 C175 O9 178.3(12) . . . . ?
C171 O12 C110 C104 -67.9(5) . . . . ?
C171 O12 C110 C109 115.8(4) . . . . ?
C171 C172 C173 C174 169.0(5) . . . . ?
C175 O9 C123 C122 74.3(6) . . . . ?
C175 O9 C123 C124 -107.0(6) . . . . ?
C176 C166 C165 C175 -60(2) . . . . ?
C180 O9 C123 C122 117.9(7) . . . . ?
C180 O9 C123 C124 -63.4(7) . . . . ?
C180 C1D C1E C1F -85(3) . . . . ?
