#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:51:27 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569904.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_1569904
loop_
_publ_author_name
'Jiang, Bo'
'Gui, Wu-Tao'
'Wang, Hao-Tian'
'Xie, Ke'
'Chen, Zhi-Chao'
'Zhu, Lei'
'Ouyang, Qin'
'Du, Wei'
'Chen, Ying-Chun'
_publ_section_title
;
 Asymmetric Friedel-Crafts reaction of unsaturated carbonyl-tethered
 heteroarenes via vinylogous activation of
 Pd⁰-π-Lewis base catalysis.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              10867
_journal_page_last               10874
_journal_paper_doi               10.1039/d3sc03996j
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C58 H44 N2 O8 S2'
_chemical_formula_sum            'C58 H44 N2 O8 S2'
_chemical_formula_weight         961.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.963(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.1431(8)
_cell_length_b                   7.1890(2)
_cell_length_c                   11.8007(3)
_cell_measurement_reflns_used    8392
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      24.506
_cell_measurement_theta_min      2.323
_cell_volume                     2693.57(12)
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22880
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.905
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0845 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.8568.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 1502 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0698P)²+0.0382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                3803
_reflns_number_total             4626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03996j2.cif
_cod_data_source_block           21
_cod_depositor_comments
'Adding full bibliography for 1569903--1569908.cif.'
_cod_database_code               1569904
_shelx_shelxl_version_number     2014/7
_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   0.985
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_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 0.64303(3) 0.80424(14) 0.72034(8) 0.0669(3) Uani 1 1 d . . . . .
O1 O 0.47722(7) 0.4220(4) 0.6372(2) 0.0630(7) Uani 1 1 d . . . . .
O2 O 0.64501(11) 0.8971(5) 0.6149(3) 0.0861(9) Uani 1 1 d . . . . .
O3 O 0.61457(10) 0.8650(5) 0.7936(3) 0.1003(12) Uani 1 1 d . . . . .
O4 O 0.33977(7) 0.3417(4) 0.55294(19) 0.0568(6) Uani 1 1 d . . . . .
N1 N 0.63152(9) 0.5865(5) 0.6907(3) 0.0561(7) Uani 1 1 d . . . . .
C30 C 0.72566(10) 0.3829(5) 0.7199(3) 0.0510(8) Uani 1 1 d . . . . .
C1 C 0.81835(15) 0.7417(7) 0.9837(4) 0.0868(14) Uani 1 1 d . . . . .
H1A H 0.8288 0.6207 0.9682 0.130 Uiso 1 1 calc R U . . .
H1B H 0.8177 0.7538 1.0644 0.130 Uiso 1 1 calc R U . . .
H1C H 0.8365 0.8352 0.9601 0.130 Uiso 1 1 calc R U . . .
C2 C 0.77516(12) 0.7656(5) 0.9194(3) 0.0603(9) Uani 1 1 d . . . . .
C3 C 0.74067(13) 0.7272(5) 0.9719(3) 0.0628(10) Uani 1 1 d . . . . .
H3 H 0.7448 0.6875 1.0478 0.075 Uiso 1 1 calc R U . . .
C4 C 0.70010(13) 0.7464(5) 0.9138(3) 0.0612(10) Uani 1 1 d . . . . .
H4 H 0.6772 0.7210 0.9506 0.073 Uiso 1 1 calc R U . . .
C5 C 0.69390(11) 0.8037(6) 0.8004(3) 0.0554(8) Uani 1 1 d . . . . .
C6 C 0.65147(10) 0.4877(5) 0.6104(3) 0.0487(8) Uani 1 1 d . . . . .
C7 C 0.36604(10) 0.4532(5) 0.4992(3) 0.0539(8) Uani 1 1 d . . . . .
C8 C 0.40602(11) 0.5162(6) 0.5698(3) 0.0597(9) Uani 1 1 d . . . . .
H8 H 0.4182 0.6099 0.5244 0.072 Uiso 1 1 calc R U . . .
C9 C 0.43738(11) 0.3650(6) 0.5926(3) 0.0638(10) Uani 1 1 d . . . . .
C10 C 0.50156(12) 0.2630(6) 0.6564(4) 0.0720(11) Uani 1 1 d . . . . .
C11 C 0.54543(11) 0.2896(8) 0.6998(4) 0.0735(11) Uani 1 1 d . . . . .
H11 H 0.5621 0.1834 0.7117 0.088 Uiso 1 1 calc R U . . .
C12 C 0.56413(11) 0.4503(7) 0.7242(3) 0.0644(10) Uani 1 1 d . . . . .
H12 H 0.5478 0.5574 0.7122 0.077 Uiso 1 1 calc R U . . .
C13 C 0.60976(11) 0.4724(7) 0.7698(3) 0.0642(10) Uani 1 1 d . . . . .
H13A H 0.6229 0.3508 0.7795 0.077 Uiso 1 1 calc R U . . .
H13B H 0.6129 0.5320 0.8444 0.077 Uiso 1 1 calc R U . . .
C14 C 0.72813(12) 0.8468(5) 0.7472(3) 0.0603(9) Uani 1 1 d . . . . .
H14 H 0.7240 0.8877 0.6715 0.072 Uiso 1 1 calc R U . . .
C15 C 0.76806(12) 0.8290(6) 0.8066(3) 0.0631(9) Uani 1 1 d . . . . .
H15 H 0.7909 0.8598 0.7708 0.076 Uiso 1 1 calc R U . . .
C16 C 0.47713(16) 0.1141(8) 0.6244(6) 0.0986(16) Uani 1 1 d . . . . .
H16 H 0.4856 -0.0097 0.6286 0.118 Uiso 1 1 calc R U . . .
C17 C 0.43628(14) 0.1803(8) 0.5834(5) 0.0906(15) Uani 1 1 d . . . . .
H17 H 0.4129 0.1084 0.5552 0.109 Uiso 1 1 calc R U . . .
C18 C 0.39713(12) 0.6149(7) 0.6797(4) 0.0694(11) Uani 1 1 d . . . . .
C19 C 0.40412(18) 0.5281(10) 0.7845(4) 0.0999(16) Uani 1 1 d . . . . .
H19 H 0.4138 0.4061 0.7909 0.120 Uiso 1 1 calc R U . . .
C20 C 0.3964(2) 0.6273(16) 0.8826(5) 0.127(3) Uani 1 1 d . . . . .
H20 H 0.4007 0.5689 0.9538 0.153 Uiso 1 1 calc R U . . .
C21 C 0.3830(2) 0.8033(15) 0.8749(7) 0.120(2) Uani 1 1 d . . . . .
H21 H 0.3796 0.8692 0.9406 0.144 Uiso 1 1 calc R U . . .
C22 C 0.3744(2) 0.8861(10) 0.7691(7) 0.113(2) Uani 1 1 d . . . . .
H22 H 0.3639 1.0068 0.7633 0.136 Uiso 1 1 calc R U . . .
C23 C 0.38104(16) 0.7948(9) 0.6724(5) 0.0904(13) Uani 1 1 d . . . . .
H23 H 0.3748 0.8529 0.6013 0.109 Uiso 1 1 calc R U . . .
C24 C 0.30449(9) 0.3094(5) 0.4736(3) 0.0465(7) Uani 1 1 d . . . . .
C25 C 0.69190(9) 0.3961(5) 0.6296(3) 0.0456(7) Uani 1 1 d . . . . .
C26 C 0.76147(10) 0.2909(6) 0.6995(3) 0.0560(8) Uani 1 1 d . . . . .
H26 H 0.7846 0.2847 0.7576 0.067 Uiso 1 1 calc R U . . .
C27 C 0.23613(11) 0.2075(5) 0.4054(3) 0.0554(8) Uani 1 1 d . . . . .
H27 H 0.2115 0.1467 0.4160 0.066 Uiso 1 1 calc R U . . .
C28 C 0.26963(11) 0.2132(5) 0.4945(3) 0.0527(8) Uani 1 1 d . . . . .
H28 H 0.2686 0.1551 0.5644 0.063 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O2 S1 O3 120.6(2) . . ?
O2 S1 N1 107.57(18) . . ?
O2 S1 C5 107.87(19) . . ?
O3 S1 N1 106.2(2) . . ?
O3 S1 C5 107.87(19) . . ?
N1 S1 C5 105.90(17) . . ?
C9 O1 C10 106.7(3) . . ?
C24 O4 C7 106.4(2) . . ?
C6 N1 S1 120.9(2) . . ?
C6 N1 C13 116.6(3) . . ?
C13 N1 S1 120.3(3) . . ?
C26 C30 C25 117.9(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C15 118.1(3) . . ?
C15 C2 C1 121.9(4) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 S1 120.1(3) . . ?
C14 C5 S1 119.7(3) . . ?
C14 C5 C4 120.0(3) . . ?
N1 C6 C25 127.9(3) . . ?
C7 C6 N1 124.6(3) 2_656 . ?
C7 C6 C25 107.3(3) 2_656 . ?
O4 C7 C8 117.0(3) . . ?
C6 C7 O4 110.6(3) 2_656 . ?
C6 C7 C8 132.4(3) 2_656 . ?
C7 C8 H8 106.6 . . ?
C7 C8 C18 110.7(3) . . ?
C9 C8 C7 112.5(3) . . ?
C9 C8 H8 106.6 . . ?
C9 C8 C18 113.3(3) . . ?
C18 C8 H8 106.6 . . ?
O1 C9 C8 114.9(4) . . ?
C17 C9 O1 109.9(4) . . ?
C17 C9 C8 135.2(4) . . ?
O1 C10 C11 116.6(4) . . ?
C16 C10 O1 108.7(4) . . ?
C16 C10 C11 134.7(5) . . ?
C10 C11 H11 117.1 . . ?
C12 C11 C10 125.8(4) . . ?
C12 C11 H11 117.1 . . ?
C11 C12 H12 117.8 . . ?
C11 C12 C13 124.4(4) . . ?
C13 C12 H12 117.8 . . ?
N1 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
C12 C13 N1 111.3(3) . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C5 C14 H14 120.2 . . ?
C15 C14 C5 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C2 C15 H15 119.3 . . ?
C14 C15 C2 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C10 C16 H16 126.3 . . ?
C10 C16 C17 107.4(5) . . ?
C17 C16 H16 126.3 . . ?
C9 C17 C16 107.3(4) . . ?
C9 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C19 C18 C8 121.5(5) . . ?
C19 C18 C23 119.1(5) . . ?
C23 C18 C8 119.4(4) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.9(7) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(7) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(7) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.1(6) . . ?
C22 C23 H23 120.0 . . ?
O4 C24 C25 110.4(3) . 2_656 ?
C28 C24 O4 125.0(3) . . ?
C28 C24 C25 124.5(3) . 2_656 ?
C30 C25 C6 136.3(3) . . ?
C24 C25 C30 118.4(3) 2_656 . ?
C24 C25 C6 105.3(3) 2_656 . ?
C30 C26 H26 119.1 . . ?
C30 C26 C27 121.7(3) . 2_656 ?
C27 C26 H26 119.1 2_656 . ?
C26 C27 H27 119.3 2_656 . ?
C28 C27 C26 121.3(3) . 2_656 ?
C28 C27 H27 119.3 . . ?
C24 C28 C27 116.1(3) . . ?
C24 C28 H28 122.0 . . ?
C27 C28 H28 122.0 . . ?
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 O2 1.422(3) . ?
S1 O3 1.422(3) . ?
S1 N1 1.634(3) . ?
S1 C5 1.756(4) . ?
O1 C9 1.369(4) . ?
O1 C10 1.383(5) . ?
O4 C7 1.387(4) . ?
O4 C24 1.373(4) . ?
N1 C6 1.416(4) . ?
N1 C13 1.495(5) . ?
C30 C25 1.401(5) . ?
C30 C26 1.380(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.485(6) . ?
C2 C3 1.380(6) . ?
C2 C15 1.392(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(5) . ?
C5 C14 1.384(5) . ?
C6 C7 1.351(5) 2_656 ?
C6 C25 1.443(5) . ?
C7 C6 1.351(5) 2_656 ?
C7 C8 1.489(5) . ?
C8 H8 0.9800 . ?
C8 C9 1.478(6) . ?
C8 C18 1.543(6) . ?
C9 C17 1.333(7) . ?
C10 C11 1.436(5) . ?
C10 C16 1.347(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.313(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.490(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.369(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.409(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(7) . ?
C18 C23 1.391(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.415(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.334(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.361(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(5) 2_656 ?
C24 C28 1.371(5) . ?
C25 C24 1.389(5) 2_656 ?
C26 H26 0.9300 . ?
C26 C27 1.388(5) 2_656 ?
C27 C26 1.388(5) 2_656 ?
C27 H27 0.9300 . ?
C27 C28 1.383(5) . ?
C28 H28 0.9300 . ?
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 N1 C6 C7 -101.1(4) . . . 2_656 ?
S1 N1 C6 C25 83.2(4) . . . . ?
S1 N1 C13 C12 102.5(3) . . . . ?
S1 C5 C14 C15 -173.7(3) . . . . ?
O1 C9 C17 C16 0.3(6) . . . . ?
O1 C10 C11 C12 1.0(6) . . . . ?
O1 C10 C16 C17 0.2(6) . . . . ?
O2 S1 N1 C6 43.7(3) . . . . ?
O2 S1 N1 C13 -154.1(3) . . . . ?
O2 S1 C5 C4 170.6(3) . . . . ?
O2 S1 C5 C14 -14.5(4) . . . . ?
O3 S1 N1 C6 174.0(3) . . . . ?
O3 S1 N1 C13 -23.7(3) . . . . ?
O3 S1 C5 C4 38.8(4) . . . . ?
O3 S1 C5 C14 -146.2(3) . . . . ?
O4 C7 C8 C9 73.4(4) . . . . ?
O4 C7 C8 C18 -54.5(5) . . . . ?
O4 C24 C28 C27 175.4(3) . . . . ?
N1 S1 C5 C4 -74.5(3) . . . . ?
N1 S1 C5 C14 100.4(3) . . . . ?
N1 C6 C25 C30 -6.8(6) . . . . ?
N1 C6 C25 C24 175.9(3) . . . 2_656 ?
C1 C2 C3 C4 -179.4(4) . . . . ?
C1 C2 C15 C14 178.6(4) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C2 C15 C14 -2.3(6) . . . . ?
C3 C4 C5 S1 172.9(3) . . . . ?
C3 C4 C5 C14 -2.0(6) . . . . ?
C4 C5 C14 C15 1.3(6) . . . . ?
C5 S1 N1 C6 -71.5(3) . . . . ?
C5 S1 N1 C13 90.8(3) . . . . ?
C5 C14 C15 C2 0.9(6) . . . . ?
C6 N1 C13 C12 -94.5(4) . . . . ?
C6 C7 C8 C9 -108.9(5) 2_656 . . . ?
C6 C7 C8 C18 123.1(4) 2_656 . . . ?
C7 O4 C24 C25 0.7(4) . . . 2_656 ?
C7 O4 C24 C28 -176.2(3) . . . . ?
C7 C6 C25 C30 176.9(4) 2_656 . . . ?
C7 C6 C25 C24 -0.4(4) 2_656 . . 2_656 ?
C7 C8 C9 O1 167.8(3) . . . . ?
C7 C8 C9 C17 -14.8(7) . . . . ?
C7 C8 C18 C19 103.6(5) . . . . ?
C7 C8 C18 C23 -75.4(4) . . . . ?
C8 C9 C17 C16 -177.2(5) . . . . ?
C8 C18 C19 C20 178.4(5) . . . . ?
C8 C18 C23 C22 -177.7(4) . . . . ?
C9 O1 C10 C11 177.8(3) . . . . ?
C9 O1 C10 C16 -0.1(5) . . . . ?
C9 C8 C18 C19 -23.9(5) . . . . ?
C9 C8 C18 C23 157.1(4) . . . . ?
C10 O1 C9 C8 177.9(3) . . . . ?
C10 O1 C9 C17 -0.1(5) . . . . ?
C10 C11 C12 C13 179.6(4) . . . . ?
C10 C16 C17 C9 -0.3(7) . . . . ?
C11 C10 C16 C17 -177.1(5) . . . . ?
C11 C12 C13 N1 119.9(4) . . . . ?
C13 N1 C6 C7 96.0(4) . . . 2_656 ?
C13 N1 C6 C25 -79.7(4) . . . . ?
C15 C2 C3 C4 1.5(6) . . . . ?
C16 C10 C11 C12 178.2(6) . . . . ?
C18 C8 C9 O1 -65.7(4) . . . . ?
C18 C8 C9 C17 111.7(6) . . . . ?
C18 C19 C20 C21 -0.9(10) . . . . ?
C19 C18 C23 C22 3.3(7) . . . . ?
C19 C20 C21 C22 3.6(10) . . . . ?
C20 C21 C22 C23 -2.9(10) . . . . ?
C21 C22 C23 C18 -0.6(8) . . . . ?
C23 C18 C19 C20 -2.6(7) . . . . ?
C24 O4 C7 C6 -1.0(4) . . . 2_656 ?
C24 O4 C7 C8 177.1(3) . . . . ?
C25 C30 C26 C27 -2.3(5) . . . 2_656 ?
C25 C24 C28 C27 -1.1(5) 2_656 . . . ?
C26 C30 C25 C6 -174.2(4) . . . . ?
C26 C30 C25 C24 2.8(5) . . . 2_656 ?
C26 C27 C28 C24 1.6(5) 2_656 . . . ?
