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#$Date: 2023-06-05 07:01:28 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568962.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_1568962
loop_
_publ_author_name
'Liu, Li-Xia'
'Bai, Yu-Qing'
'Li, Xiang'
'Yu, Chang-Bin'
'Zhou, Yong-Gui'
_publ_section_title
;
 Palladium-catalyzed asymmetric allenylic alkylation: construction of
 multiple chiral thiochromanone derivatives.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              5477
_journal_page_last               5482
_journal_paper_doi               10.1039/d3sc01060k
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_sum            'C31 H23 N O5 S'
_chemical_formula_weight         521.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-10-24 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8379(3)
_cell_length_b                   16.3952(5)
_cell_length_c                   22.7541(8)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      54.862
_cell_measurement_theta_min      5.282
_cell_volume                     2550.93(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0593
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22409
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.641
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
; 
 Flack x determined using 1828 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0366
_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)+(0.0398P)²+0.3430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4598
_reflns_number_total             5005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01060k2.cif
_cod_data_source_block           mo_d8v22443_0m
_cod_depositor_comments          'Adding full bibliography for 1568962.cif.'
_cod_database_code               1568962
_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_min   0.967
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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 1.01760(10) 0.58791(4) 0.54396(4) 0.0489(2) Uani 1 1 d . . . . .
O2 O 0.4395(3) 0.55777(12) 0.62608(10) 0.0602(6) Uani 1 1 d . . . . .
O3 O 0.5805(6) 0.57321(13) 0.48031(10) 0.0991(11) Uani 1 1 d . . . . .
O4 O 0.6335(3) 0.44215(10) 0.46839(7) 0.0480(5) Uani 1 1 d . . . . .
O5 O 0.5809(5) 0.92917(13) 0.62798(13) 0.0966(10) Uani 1 1 d . . . . .
O6 O 0.3476(5) 0.84455(16) 0.64753(15) 0.0959(10) Uani 1 1 d . . . . .
N1 N 0.5101(6) 0.86038(15) 0.62921(13) 0.0708(8) Uani 1 1 d . . . . .
C1 C 0.8621(4) 0.66440(14) 0.56995(12) 0.0410(6) Uani 1 1 d . . . . .
C2 C 0.9292(5) 0.74487(16) 0.56570(15) 0.0588(8) Uani 1 1 d . . . . .
H2 H 1.0533 0.7553 0.5497 0.071 Uiso 1 1 calc R U . . .
C3 C 0.8156(6) 0.80872(17) 0.58472(15) 0.0629(9) Uani 1 1 d . . . . .
H3 H 0.8613 0.8626 0.5817 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6345(5) 0.79287(16) 0.60815(12) 0.0518(8) Uani 1 1 d . . . . .
C5 C 0.5642(5) 0.71485(15) 0.61308(11) 0.0448(6) Uani 1 1 d . . . . .
H5 H 0.4399 0.7055 0.6294 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6774(4) 0.64965(14) 0.59383(11) 0.0368(5) Uani 1 1 d . . . . .
C7 C 0.5867(4) 0.56754(14) 0.59760(11) 0.0362(6) Uani 1 1 d . . . . .
C8 C 0.6778(3) 0.49540(14) 0.56430(10) 0.0313(5) Uani 1 1 d . . . . .
C9 C 0.9030(3) 0.49686(13) 0.57450(11) 0.0318(5) Uani 1 1 d . . . . .
H9 H 0.9234 0.4990 0.6175 0.038 Uiso 1 1 calc R U . . .
C10 C 1.0143(3) 0.42284(13) 0.55216(11) 0.0350(5) Uani 1 1 d . . . . .
C11 C 1.0647(4) 0.36164(14) 0.59210(13) 0.0418(6) Uani 1 1 d . . . . .
H11 H 1.0312 0.3675 0.6319 0.050 Uiso 1 1 calc R U . . .
C12 C 1.1633(4) 0.29268(16) 0.57374(16) 0.0535(8) Uani 1 1 d . . . . .
H12 H 1.1963 0.2520 0.6011 0.064 Uiso 1 1 calc R U . . .
C13 C 1.2133(4) 0.28322(18) 0.51577(17) 0.0588(9) Uani 1 1 d . . . . .
H13 H 1.2786 0.2359 0.5032 0.071 Uiso 1 1 calc R U . . .
C14 C 1.1669(4) 0.34379(19) 0.47594(16) 0.0581(8) Uani 1 1 d . . . . .
H14 H 1.2023 0.3378 0.4363 0.070 Uiso 1 1 calc R U . . .
C15 C 1.0684(4) 0.41352(17) 0.49410(13) 0.0468(6) Uani 1 1 d . . . . .
H15 H 1.0384 0.4546 0.4667 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5836(4) 0.41512(14) 0.58568(10) 0.0346(5) Uani 1 1 d . . . . .
H16A H 0.4423 0.4179 0.5788 0.041 Uiso 1 1 calc R U . . .
H16B H 0.6352 0.3700 0.5621 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6185(4) 0.39658(15) 0.64976(11) 0.0411(6) Uani 1 1 d . . . . .
H17 H 0.6453 0.4404 0.6751 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6139(4) 0.32404(16) 0.67185(11) 0.0428(6) Uani 1 1 d . . . . .
C19 C 0.6030(4) 0.24950(17) 0.69213(12) 0.0480(7) Uani 1 1 d . . . . .
H19 H 0.7176 0.2178 0.6916 0.058 Uiso 1 1 calc R U . . .
C20 C 0.4236(4) 0.21152(16) 0.71575(11) 0.0409(6) Uani 1 1 d . . . . .
C21 C 0.2719(4) 0.26054(16) 0.73883(13) 0.0456(6) Uani 1 1 d . . . . .
H21 H 0.2859 0.3176 0.7392 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1050(4) 0.22604(16) 0.76059(12) 0.0470(6) Uani 1 1 d . . . . .
H22 H 0.0075 0.2596 0.7768 0.056 Uiso 1 1 calc R U . . .
C23 C 0.0768(4) 0.14075(15) 0.75906(11) 0.0393(6) Uani 1 1 d . . . . .
C24 C -0.0980(4) 0.10310(18) 0.77909(12) 0.0479(7) Uani 1 1 d . . . . .
H24 H -0.1975 0.1350 0.7959 0.057 Uiso 1 1 calc R U . . .
C25 C -0.1221(5) 0.02090(18) 0.77404(13) 0.0518(7) Uani 1 1 d . . . . .
H25 H -0.2385 -0.0034 0.7873 0.062 Uiso 1 1 calc R U . . .
C26 C 0.0241(5) -0.02772(17) 0.74933(13) 0.0507(7) Uani 1 1 d . . . . .
H26 H 0.0038 -0.0841 0.7450 0.061 Uiso 1 1 calc R U . . .
C27 C 0.1968(4) 0.00645(16) 0.73139(11) 0.0438(6) Uani 1 1 d . . . . .
H27 H 0.2958 -0.0270 0.7160 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2277(4) 0.09090(16) 0.73577(10) 0.0359(5) Uani 1 1 d . . . . .
C29 C 0.4016(4) 0.12843(15) 0.71549(11) 0.0401(6) Uani 1 1 d . . . . .
H29 H 0.5043 0.0956 0.7015 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6256(4) 0.50902(14) 0.50030(11) 0.0378(6) Uani 1 1 d . . . . .
C31 C 0.5911(6) 0.45145(19) 0.40666(12) 0.0642(9) Uani 1 1 d . . . . .
H31A H 0.6075 0.3994 0.3870 0.096 Uiso 1 1 calc R U . . .
H31B H 0.6799 0.4911 0.3897 0.096 Uiso 1 1 calc R U . . .
H31C H 0.4574 0.4701 0.4018 0.096 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
C1 S1 C9 101.36(11) . . ?
C30 O4 C31 116.2(2) . . ?
O6 N1 O5 124.4(3) . . ?
O6 N1 C4 118.6(3) . . ?
O5 N1 C4 117.0(3) . . ?
C6 C1 C2 119.1(2) . . ?
C6 C1 S1 123.92(18) . . ?
C2 C1 S1 117.0(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 N1 118.1(3) . . ?
C3 C4 N1 120.3(3) . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C7 116.5(2) . . ?
C1 C6 C7 123.9(2) . . ?
O2 C7 C6 120.0(2) . . ?
O2 C7 C8 120.0(2) . . ?
C6 C7 C8 120.0(2) . . ?
C30 C8 C7 105.38(19) . . ?
C30 C8 C16 109.28(19) . . ?
C7 C8 C16 109.37(19) . . ?
C30 C8 C9 111.93(19) . . ?
C7 C8 C9 108.39(19) . . ?
C16 C8 C9 112.24(19) . . ?
C10 C9 C8 115.66(19) . . ?
C10 C9 S1 108.11(15) . . ?
C8 C9 S1 112.38(16) . . ?
C10 C9 H9 106.7 . . ?
C8 C9 H9 106.7 . . ?
S1 C9 H9 106.7 . . ?
C15 C10 C11 118.5(2) . . ?
C15 C10 C9 122.9(2) . . ?
C11 C10 C9 118.6(2) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.4(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C8 114.22(19) . . ?
C17 C16 H16A 108.7 . . ?
C8 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C8 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 123.9(2) . . ?
C18 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
C17 C18 C19 177.1(3) . . ?
C18 C19 C20 124.7(3) . . ?
C18 C19 H19 117.6 . . ?
C20 C19 H19 117.6 . . ?
C29 C20 C21 119.1(2) . . ?
C29 C20 C19 120.6(3) . . ?
C21 C20 C19 120.3(2) . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C28 118.7(2) . . ?
C22 C23 C24 122.5(3) . . ?
C28 C23 C24 118.8(2) . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 122.1(2) . . ?
C27 C28 C23 119.0(2) . . ?
C29 C28 C23 118.8(2) . . ?
C20 C29 C28 121.5(2) . . ?
C20 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
O3 C30 O4 122.5(2) . . ?
O3 C30 C8 124.0(2) . . ?
O4 C30 C8 113.44(19) . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 1.747(3) . ?
S1 C9 1.824(2) . ?
O2 C7 1.208(3) . ?
O3 C30 1.187(3) . ?
O4 C30 1.316(3) . ?
O4 C31 1.442(3) . ?
O5 N1 1.228(4) . ?
O6 N1 1.215(4) . ?
N1 C4 1.476(4) . ?
C1 C6 1.396(4) . ?
C1 C2 1.400(3) . ?
C2 C3 1.373(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.373(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.371(4) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.485(3) . ?
C7 C8 1.536(3) . ?
C8 C30 1.516(3) . ?
C8 C16 1.544(3) . ?
C8 C9 1.557(3) . ?
C9 C10 1.520(3) . ?
C9 H9 0.9900 . ?
C10 C15 1.380(4) . ?
C10 C11 1.397(3) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.372(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.381(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C17 1.508(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.292(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.308(4) . ?
C19 C20 1.477(4) . ?
C19 H19 0.9400 . ?
C20 C29 1.371(4) . ?
C20 C21 1.414(4) . ?
C21 C22 1.366(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.412(4) . ?
C22 H22 0.9400 . ?
C23 C28 1.419(3) . ?
C23 C24 1.420(4) . ?
C24 C25 1.363(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.396(4) . ?
C25 H25 0.9400 . ?
C26 C27 1.369(4) . ?
C26 H26 0.9400 . ?
C27 C28 1.404(4) . ?
C27 H27 0.9400 . ?
C28 C29 1.416(4) . ?
C29 H29 0.9400 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O3 0.94 2.31 3.036(4) 133.4 4_566
C3 H3 O3 0.94 2.31 3.036(4) 133.4 4_566
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
C9 S1 C1 C6 -14.2(3) . . . . ?
C9 S1 C1 C2 166.4(2) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
S1 C1 C2 C3 179.5(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C2 C3 C4 N1 179.7(3) . . . . ?
O6 N1 C4 C5 -3.2(5) . . . . ?
O5 N1 C4 C5 175.3(3) . . . . ?
O6 N1 C4 C3 177.1(4) . . . . ?
O5 N1 C4 C3 -4.3(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
N1 C4 C5 C6 -179.9(3) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C7 -176.7(3) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
S1 C1 C6 C5 -179.7(2) . . . . ?
C2 C1 C6 C7 176.6(3) . . . . ?
S1 C1 C6 C7 -2.9(4) . . . . ?
C5 C6 C7 O2 -13.5(4) . . . . ?
C1 C6 C7 O2 169.6(3) . . . . ?
C5 C6 C7 C8 165.3(2) . . . . ?
C1 C6 C7 C8 -11.6(4) . . . . ?
O2 C7 C8 C30 104.3(3) . . . . ?
C6 C7 C8 C30 -74.5(3) . . . . ?
O2 C7 C8 C16 -13.1(3) . . . . ?
C6 C7 C8 C16 168.2(2) . . . . ?
O2 C7 C8 C9 -135.7(3) . . . . ?
C6 C7 C8 C9 45.5(3) . . . . ?
C30 C8 C9 C10 -72.8(3) . . . . ?
C7 C8 C9 C10 171.44(19) . . . . ?
C16 C8 C9 C10 50.5(3) . . . . ?
C30 C8 C9 S1 52.0(2) . . . . ?
C7 C8 C9 S1 -63.8(2) . . . . ?
C16 C8 C9 S1 175.34(15) . . . . ?
C1 S1 C9 C10 176.12(17) . . . . ?
C1 S1 C9 C8 47.3(2) . . . . ?
C8 C9 C10 C15 81.3(3) . . . . ?
S1 C9 C10 C15 -45.7(3) . . . . ?
C8 C9 C10 C11 -98.9(3) . . . . ?
S1 C9 C10 C11 134.13(19) . . . . ?
C15 C10 C11 C12 -1.2(4) . . . . ?
C9 C10 C11 C12 179.0(2) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C11 C10 C15 C14 1.4(4) . . . . ?
C9 C10 C15 C14 -178.8(2) . . . . ?
C13 C14 C15 C10 -0.5(4) . . . . ?
C30 C8 C16 C17 -177.7(2) . . . . ?
C7 C8 C16 C17 -62.8(3) . . . . ?
C9 C8 C16 C17 57.5(3) . . . . ?
C8 C16 C17 C18 -155.6(3) . . . . ?
C18 C19 C20 C29 155.4(3) . . . . ?
C18 C19 C20 C21 -24.4(4) . . . . ?
C29 C20 C21 C22 -0.1(4) . . . . ?
C19 C20 C21 C22 179.8(3) . . . . ?
C20 C21 C22 C23 -1.9(4) . . . . ?
C21 C22 C23 C28 1.6(4) . . . . ?
C21 C22 C23 C24 -177.4(3) . . . . ?
C22 C23 C24 C25 176.8(3) . . . . ?
C28 C23 C24 C25 -2.2(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C27 2.0(5) . . . . ?
C25 C26 C27 C28 -2.0(4) . . . . ?
C26 C27 C28 C29 -177.5(2) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C22 C23 C28 C27 -176.8(2) . . . . ?
C24 C23 C28 C27 2.2(4) . . . . ?
C22 C23 C28 C29 0.6(4) . . . . ?
C24 C23 C28 C29 179.7(2) . . . . ?
C21 C20 C29 C28 2.4(4) . . . . ?
C19 C20 C29 C28 -177.5(2) . . . . ?
C27 C28 C29 C20 174.8(2) . . . . ?
C23 C28 C29 C20 -2.6(4) . . . . ?
C31 O4 C30 O3 2.3(4) . . . . ?
C31 O4 C30 C8 -178.2(3) . . . . ?
C7 C8 C30 O3 20.8(4) . . . . ?
C16 C8 C30 O3 138.2(3) . . . . ?
C9 C8 C30 O3 -96.8(4) . . . . ?
C7 C8 C30 O4 -158.7(2) . . . . ?
C16 C8 C30 O4 -41.3(3) . . . . ?
C9 C8 C30 O4 83.7(3) . . . . ?
