#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:53:20 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/93/7159340.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_7159340
loop_
_publ_author_name
'He, Ying'
'Wang, Qing'
'Yin, Hongquan'
'Chen, Fu-Xue'
_publ_section_title
;
 Copper(I)-catalyzed electrophilic
 thiocyanation/dearomatization/spirocyclization of benzofurans to
 synthesize benzannulated spiroketals.
;
_journal_issue                   20
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4216
_journal_page_last               4219
_journal_paper_doi               10.1039/d3ob00438d
_journal_volume                  21
_journal_year                    2023
_chemical_formula_sum            'C13 H13 N O2 S'
_chemical_formula_weight         247.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-21 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.128(6)
_cell_length_b                   5.8764(19)
_cell_length_c                   26.359(9)
_cell_measurement_reflns_used    3451
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.92
_cell_measurement_theta_min      2.64
_cell_volume                     2498.2(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1676
_diffrn_reflns_av_unetI/netI     0.1445
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29056
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.526
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 699 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4260
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.2397
_refine_ls_R_factor_gt           0.1322
_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)+(0.0137P)²+32.7393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2698
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.953
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                2207
_reflns_number_total             4260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00438d2.cif
_cod_data_source_block           1_a
_cod_depositor_comments          'Adding full bibliography for 7159340.cif.'
_cod_original_cell_volume        2498.3(15)
_cod_database_code               7159340
_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_min   0.952
_shelx_estimated_absorpt_t_max   0.952
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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
C1 C 0.7136(15) 0.437(4) 0.3537(10) 0.088(5) Uani 1 1 d . U . . .
H1A H 0.7226 0.2780 0.3456 0.105 Uiso 1 1 calc R U . . .
H1B H 0.7579 0.4883 0.3758 0.105 Uiso 1 1 calc R U . . .
C2 C 0.7114(15) 0.577(5) 0.3062(10) 0.094(5) Uani 1 1 d . U . . .
H2A H 0.7447 0.7135 0.3103 0.113 Uiso 1 1 calc R U . . .
H2B H 0.7335 0.4906 0.2779 0.113 Uiso 1 1 calc R U . . .
C3 C 0.6244(13) 0.639(4) 0.2965(9) 0.077(5) Uani 1 1 d . U . . .
H3A H 0.6198 0.7919 0.2831 0.092 Uiso 1 1 calc R U . . .
H3B H 0.5986 0.5332 0.2730 0.092 Uiso 1 1 calc R U . . .
C4 C 0.5868(13) 0.621(4) 0.3475(8) 0.061(4) Uani 1 1 d . U . . .
C5 C 0.4949(12) 0.572(3) 0.3561(7) 0.055(4) Uani 1 1 d . U . . .
H5 H 0.4897 0.4115 0.3658 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4717(9) 0.711(2) 0.4007(4) 0.054(4) Uani 1 1 d G U . . .
C7 C 0.5337(7) 0.874(2) 0.4054(5) 0.056(4) Uani 1 1 d G U . . .
C8 C 0.5278(8) 1.041(2) 0.4426(6) 0.066(5) Uani 1 1 d G U . . .
H8 H 0.5693 1.1503 0.4457 0.079 Uiso 1 1 calc R U . . .
C9 C 0.4599(9) 1.045(2) 0.4750(5) 0.071(5) Uani 1 1 d G U . . .
H9 H 0.4560 1.1571 0.4999 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3979(7) 0.882(3) 0.4703(5) 0.070(5) Uani 1 1 d G U . . .
H10 H 0.3525 0.8852 0.4921 0.084 Uiso 1 1 calc R U . . .
C11 C 0.4038(7) 0.715(2) 0.4332(5) 0.070(5) Uani 1 1 d G U . . .
C12 C 0.3391(15) 0.542(4) 0.4284(11) 0.093(8) Uani 1 1 d . U . . .
H12A H 0.3527 0.4412 0.4010 0.139 Uiso 1 1 calc R U . . .
H12B H 0.3352 0.4578 0.4594 0.139 Uiso 1 1 calc R U . . .
H12C H 0.2870 0.6149 0.4215 0.139 Uiso 1 1 calc R U . . .
C13 C 0.4328(13) 0.901(4) 0.2999(10) 0.059(4) Uani 1 1 d . U . . .
C14 C 0.1727(14) 0.974(5) 0.5072(9) 0.083(5) Uani 1 1 d . U . . .
H14A H 0.1788 0.8766 0.4778 0.100 Uiso 1 1 calc R U . . .
H14B H 0.1815 1.1310 0.4972 0.100 Uiso 1 1 calc R U . . .
C15 C 0.0861(14) 0.943(4) 0.5323(9) 0.081(5) Uani 1 1 d . U . . .
H15A H 0.0679 1.0839 0.5477 0.098 Uiso 1 1 calc R U . . .
H15B H 0.0456 0.8973 0.5071 0.098 Uiso 1 1 calc R U . . .
C16 C 0.0949(13) 0.766(4) 0.5708(9) 0.077(5) Uani 1 1 d . U . . .
H16A H 0.0760 0.6196 0.5583 0.092 Uiso 1 1 calc R U . . .
H16B H 0.0645 0.8043 0.6014 0.092 Uiso 1 1 calc R U . . .
C17 C 0.1912(13) 0.766(4) 0.5804(8) 0.062(4) Uani 1 1 d . U . . .
C18 C 0.2253(12) 0.820(3) 0.6321(7) 0.050(4) Uani 1 1 d . U . . .
H18 H 0.2411 0.9814 0.6325 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3059(8) 0.675(2) 0.6323(5) 0.056(4) Uani 1 1 d G U . . .
C20 C 0.2945(7) 0.513(2) 0.5945(5) 0.061(4) Uani 1 1 d G U . . .
C21 C 0.3530(9) 0.343(2) 0.5874(5) 0.072(5) Uani 1 1 d G U . . .
H21 H 0.3454 0.2343 0.5621 0.087 Uiso 1 1 calc R U . . .
C22 C 0.4229(8) 0.334(2) 0.6182(6) 0.070(5) Uani 1 1 d G U . . .
H22 H 0.4621 0.2195 0.6135 0.084 Uiso 1 1 calc R U . . .
C23 C 0.4343(7) 0.495(3) 0.6560(5) 0.069(5) Uani 1 1 d G U . . .
H23 H 0.4810 0.4895 0.6766 0.083 Uiso 1 1 calc R U . . .
C24 C 0.3757(9) 0.666(2) 0.6631(5) 0.066(4) Uani 1 1 d G U . . .
C25 C 0.3817(15) 0.848(4) 0.7036(8) 0.088(7) Uani 1 1 d . U . . .
H25A H 0.3346 0.9472 0.7013 0.132 Uiso 1 1 calc R U . . .
H25B H 0.3829 0.7778 0.7364 0.132 Uiso 1 1 calc R U . . .
H25C H 0.4316 0.9348 0.6987 0.132 Uiso 1 1 calc R U . . .
C26 C 0.1537(14) 0.473(4) 0.6816(10) 0.065(5) Uani 1 1 d . U . . .
N1 N 0.4317(13) 1.094(3) 0.2982(10) 0.082(5) Uani 1 1 d . U . . .
N2 N 0.1521(15) 0.289(3) 0.6838(10) 0.101(6) Uani 1 1 d . U . . .
O1 O 0.6320(9) 0.469(3) 0.3783(6) 0.076(4) Uani 1 1 d . U . . .
O2 O 0.5967(8) 0.849(2) 0.3717(5) 0.059(3) Uani 1 1 d . U . . .
O3 O 0.2264(9) 0.911(3) 0.5454(5) 0.073(4) Uani 1 1 d . U . . .
O4 O 0.2190(9) 0.534(2) 0.5689(5) 0.065(3) Uani 1 1 d . U . . .
S1 S 0.4302(4) 0.6170(8) 0.2999(2) 0.0597(14) Uani 1 1 d . U . . .
S2 S 0.1598(4) 0.7655(9) 0.6868(2) 0.0593(14) Uani 1 1 d . 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
O1 C1 C2 106(2) . . ?
O1 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
O1 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C3 C2 C1 108(2) . . ?
C3 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C2 102(2) . . ?
C4 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
O1 C4 C3 110.9(18) . . ?
O1 C4 O2 105.5(16) . . ?
C3 C4 O2 106.5(18) . . ?
O1 C4 C5 107.2(18) . . ?
C3 C4 C5 123(2) . . ?
O2 C4 C5 102.2(15) . . ?
C6 C5 C4 104.9(16) . . ?
C6 C5 S1 114.8(13) . . ?
C4 C5 S1 113.9(15) . . ?
C6 C5 H5 107.7 . . ?
C4 C5 H5 107.7 . . ?
S1 C5 H5 107.7 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C5 105.7(12) . . ?
C11 C6 C5 134.2(12) . . ?
O2 C7 C6 113.9(11) . . ?
O2 C7 C8 126.1(11) . . ?
C6 C7 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 C12 120.2(14) . . ?
C6 C11 C12 119.8(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 S1 177(3) . . ?
O3 C14 C15 102.9(18) . . ?
O3 C14 H14A 111.2 . . ?
C15 C14 H14A 111.2 . . ?
O3 C14 H14B 111.2 . . ?
C15 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C16 C15 C14 107.0(19) . . ?
C16 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 C17 102.1(19) . . ?
C15 C16 H16A 111.4 . . ?
C17 C16 H16A 111.4 . . ?
C15 C16 H16B 111.4 . . ?
C17 C16 H16B 111.4 . . ?
H16A C16 H16B 109.2 . . ?
O3 C17 O4 108.1(16) . . ?
O3 C17 C18 108.7(18) . . ?
O4 C17 C18 105.9(17) . . ?
O3 C17 C16 107.3(17) . . ?
O4 C17 C16 105.7(19) . . ?
C18 C17 C16 120.5(18) . . ?
C17 C18 C19 101.0(14) . . ?
C17 C18 S2 117.9(15) . . ?
C19 C18 S2 112.7(12) . . ?
C17 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
S2 C18 H18 108.2 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 105.2(12) . . ?
C24 C19 C18 134.5(11) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 O4 126.3(11) . . ?
C19 C20 O4 113.6(11) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 C25 124.1(13) . . ?
C19 C24 C25 115.9(13) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 S2 172(3) . . ?
C4 O1 C1 106.7(18) . . ?
C7 O2 C4 107.3(13) . . ?
C17 O3 C14 113.3(18) . . ?
C20 O4 C17 104.5(14) . . ?
C13 S1 C5 97.5(11) . . ?
C26 S2 C18 98.5(10) . . ?
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
C1 O1 1.48(3) . ?
C1 C2 1.50(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.47(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.48(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O1 1.41(2) . ?
C4 O2 1.49(2) . ?
C4 C5 1.53(3) . ?
C5 C6 1.48(2) . ?
C5 S1 1.83(2) . ?
C5 H5 0.9800 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 O2 1.356(15) . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.46(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N1 1.14(2) . ?
C13 S1 1.67(2) . ?
C14 O3 1.38(3) . ?
C14 C15 1.56(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.46(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.57(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O3 1.38(2) . ?
C17 O4 1.46(2) . ?
C17 C18 1.50(3) . ?
C18 C19 1.55(2) . ?
C18 S2 1.817(18) . ?
C18 H18 0.9800 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 O4 1.396(18) . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.51(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N2 1.08(2) . ?
C26 S2 1.73(2) . ?
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
O1 C1 C2 C3 -15(3) . . . . ?
C1 C2 C3 C4 24(3) . . . . ?
C2 C3 C4 O1 -25(3) . . . . ?
C2 C3 C4 O2 89(2) . . . . ?
C2 C3 C4 C5 -154(2) . . . . ?
O1 C4 C5 C6 86.8(17) . . . . ?
C3 C4 C5 C6 -143(2) . . . . ?
O2 C4 C5 C6 -23.9(19) . . . . ?
O1 C4 C5 S1 -147.0(14) . . . . ?
C3 C4 C5 S1 -17(3) . . . . ?
O2 C4 C5 S1 102.3(16) . . . . ?
C4 C5 C6 C7 17.9(16) . . . . ?
S1 C5 C6 C7 -107.9(12) . . . . ?
C4 C5 C6 C11 -166.3(13) . . . . ?
S1 C5 C6 C11 68.0(19) . . . . ?
C11 C6 C7 O2 179.3(13) . . . . ?
C5 C6 C7 O2 -4.1(14) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C8 176.6(13) . . . . ?
O2 C7 C8 C9 -179.3(15) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C9 C10 C11 C12 179.4(17) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C5 C6 C11 C10 -175.4(17) . . . . ?
C7 C6 C11 C12 -179.4(17) . . . . ?
C5 C6 C11 C12 5(2) . . . . ?
O3 C14 C15 C16 -28(3) . . . . ?
C14 C15 C16 C17 20(3) . . . . ?
C15 C16 C17 O3 -6(2) . . . . ?
C15 C16 C17 O4 -121(2) . . . . ?
C15 C16 C17 C18 119(2) . . . . ?
O3 C17 C18 C19 -86.1(18) . . . . ?
O4 C17 C18 C19 29.9(18) . . . . ?
C16 C17 C18 C19 149.5(19) . . . . ?
O3 C17 C18 S2 150.6(14) . . . . ?
O4 C17 C18 S2 -93.4(17) . . . . ?
C16 C17 C18 S2 26(3) . . . . ?
C17 C18 C19 C20 -19.1(15) . . . . ?
S2 C18 C19 C20 107.6(11) . . . . ?
C17 C18 C19 C24 167.3(13) . . . . ?
S2 C18 C19 C24 -65.9(18) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C21 -174.7(12) . . . . ?
C24 C19 C20 O4 175.9(13) . . . . ?
C18 C19 C20 O4 1.2(13) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
O4 C20 C21 C22 -175.3(14) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C22 C23 C24 C25 179.1(15) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C18 C19 C24 C23 172.8(16) . . . . ?
C20 C19 C24 C25 -179.2(14) . . . . ?
C18 C19 C24 C25 -6.4(18) . . . . ?
C3 C4 O1 C1 17(2) . . . . ?
O2 C4 O1 C1 -98.1(18) . . . . ?
C5 C4 O1 C1 153.5(17) . . . . ?
C2 C1 O1 C4 -1(2) . . . . ?
C6 C7 O2 C4 -12.0(16) . . . . ?
C8 C7 O2 C4 167.3(13) . . . . ?
O1 C4 O2 C7 -89.9(17) . . . . ?
C3 C4 O2 C7 152.2(16) . . . . ?
C5 C4 O2 C7 22.0(19) . . . . ?
O4 C17 O3 C14 101(2) . . . . ?
C18 C17 O3 C14 -144.4(19) . . . . ?
C16 C17 O3 C14 -13(3) . . . . ?
C15 C14 O3 C17 25(3) . . . . ?
C21 C20 O4 C17 -166.4(12) . . . . ?
C19 C20 O4 C17 18.1(15) . . . . ?
O3 C17 O4 C20 86.3(18) . . . . ?
C18 C17 O4 C20 -30.1(18) . . . . ?
C16 C17 O4 C20 -159.1(15) . . . . ?
C6 C5 S1 C13 48.0(17) . . . . ?
C4 C5 S1 C13 -72.9(17) . . . . ?
C17 C18 S2 C26 64.7(18) . . . . ?
C19 C18 S2 C26 -52.5(16) . . . . ?
