#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:18:12 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133161.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_7133161
loop_
_publ_author_name
'Li, Shuhui'
'Xu, Dan'
'Yao, Hui'
'Tan, Mengting'
'Li, Xiaoxuan'
'Liu, Mingguo'
'Wang, Long'
'Huang, Nianyu'
'Wang, Nengzhong'
_publ_section_title
;
 Facile synthesis of 2-vinylindolines via a phosphine-mediated
 α-umpolung/Wittig olefination/cyclization cascade process.
;
_journal_issue                   53
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6773
_journal_page_last               6776
_journal_paper_doi               10.1039/d4cc01851f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C20 H21 N O5 S'
_chemical_formula_sum            'C20 H21 N O5 S'
_chemical_formula_weight         387.44
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-06
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-01-12 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                92.274(6)
_cell_angle_beta                 107.728(8)
_cell_angle_gamma                106.033(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0093(9)
_cell_length_b                   9.9303(10)
_cell_length_c                   13.0524(6)
_cell_measurement_reflns_used    3513
_cell_measurement_temperature    99.97(15)
_cell_measurement_theta_max      73.5200
_cell_measurement_theta_min      3.5840
_cell_volume                     941.63(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(15)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  12.00   0.50    0.50    --    0.00 -82.00  30.00   52
  2  ω    -45.00   3.00   0.50    0.50    --    0.00 -77.00  60.00   96
  3  ω    -33.00  26.00   0.50    0.50    --    0.00 -82.00 -60.00  118
  4  ω    -29.00  15.00   0.50    0.50    --    0.00 -82.00-180.00   88
  5  ω    -27.00  21.00   0.50    0.50    --    0.00 -82.00 120.00   96
  6  ω     -6.00  19.00   0.50    0.50    --    0.00 -82.00-120.00   50
  7  ω      6.00  32.00   0.50    0.50    --   95.80 -82.00-150.00   52
  8  ω     14.00 112.00   0.50    0.50    --   95.80 -30.00-180.00  196
  9  ω     34.00  70.00   0.50    0.50    --   95.80 -77.00-120.00   72
 10  ω      7.00  93.00   0.50    0.50    --   95.80 -61.00 -30.00  172
 11  ω     14.00 107.00   0.50    0.50    --   95.80 -61.00  60.00  186
 12  ω     53.00 117.00   0.50    0.50    --   95.80 -82.00-180.00  128
 13  ω      8.00 106.00   0.50    0.50    --   95.80 -30.00  90.00  196
 14  ω     45.00  75.00   0.50    0.50    --   95.80 -82.00-150.00   60
 15  ω      9.00  34.00   0.50    0.50    --   95.80 -82.00-180.00   50
 16  ω     79.00 173.00   0.50    0.50    --   95.80  15.00 -60.00  188
 17  ω     88.00 118.00   0.50    0.50    --   95.80 -82.00-150.00   60
 18  ω     28.00 123.00   0.50    0.50    --   95.80 -82.00 -30.00  190
 19  ω     24.00 118.00   0.50    0.50    --   95.80 -82.00  60.00  188
 20  ω     93.00 118.00   0.50    0.50    --   95.80  82.00-180.00   50
 21  ω     97.00 122.00   0.50    0.50    --   95.80 -82.00-120.00   50
 22  ω    110.00 184.00   0.50    0.50    --   95.80   0.00  30.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1212996000
_diffrn_orient_matrix_UB_12      0.1393241000
_diffrn_orient_matrix_UB_13      -0.0204071000
_diffrn_orient_matrix_UB_21      0.0544561000
_diffrn_orient_matrix_UB_22      0.0603984000
_diffrn_orient_matrix_UB_23      0.1201411000
_diffrn_orient_matrix_UB_31      0.1649758000
_diffrn_orient_matrix_UB_32      -0.0590025000
_diffrn_orient_matrix_UB_33      0.0281083000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7837
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.073
_diffrn_reflns_theta_min         3.588
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0793
_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)+(0.1534P)²+0.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2948
_reflns_number_total             3580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01851f2.cif
_cod_data_source_block           lsh-130
_cod_depositor_comments
'Adding full bibliography for 7133159--7133161.cif.'
_cod_original_cell_volume        941.63(16)
_cod_database_code               7133161
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N  S'
_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.
;
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C14(H14), C15(H15), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C19(H19A,H19B,H19C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.986
_oxdiff_exptl_absorpt_empirical_full_min 0.617
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 0.35549(11) 0.27417(9) 0.56809(6) 0.0262(3) Uani 1 1 d . . . . .
O1 O 0.2835(4) 0.3385(3) 0.47596(19) 0.0311(6) Uani 1 1 d . . . . .
O2 O 0.4709(3) 0.1877(3) 0.5653(2) 0.0303(6) Uani 1 1 d . . . . .
O3 O 0.3893(4) 0.3362(3) 0.8865(2) 0.0339(6) Uani 1 1 d . . . . .
H3 H 0.300119 0.367165 0.882204 0.051 Uiso 1 1 calc R U . . .
O4 O 0.8106(4) 0.2563(3) 0.9179(2) 0.0346(6) Uani 1 1 d . . . . .
O5 O 1.0751(4) 0.4083(3) 0.9158(2) 0.0427(7) Uani 1 1 d . . . . .
N1 N 0.4790(4) 0.4030(3) 0.6671(2) 0.0264(6) Uani 1 1 d . . . . .
C1 C 0.4549(5) 0.5491(4) 0.8016(3) 0.0261(7) Uani 1 1 d . . . . .
C2 C 0.4193(5) 0.6656(4) 0.8426(3) 0.0299(8) Uani 1 1 d . . . . .
H2 H 0.449924 0.689476 0.918627 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3386(5) 0.7460(4) 0.7709(3) 0.0324(8) Uani 1 1 d . . . . .
H3A H 0.312100 0.825059 0.797993 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2956(5) 0.7125(4) 0.6593(3) 0.0312(8) Uani 1 1 d . . . . .
H4 H 0.237291 0.767814 0.611375 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3368(5) 0.5990(4) 0.6166(3) 0.0286(8) Uani 1 1 d . . . . .
H5 H 0.311258 0.577578 0.540762 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4168(5) 0.5191(4) 0.6902(3) 0.0270(7) Uani 1 1 d . . . . .
C7 C 0.5273(5) 0.4392(4) 0.8592(3) 0.0285(8) Uani 1 1 d . . . . .
H7 H 0.636737 0.483826 0.925094 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5818(5) 0.3663(4) 0.7728(3) 0.0272(7) Uani 1 1 d . . . . .
H8 H 0.541520 0.261546 0.772375 0.033 Uiso 1 1 calc R U . . .
C9 C 0.7896(5) 0.4191(4) 0.7937(3) 0.0306(8) Uani 1 1 d . . . . .
C10 C 0.9093(5) 0.3637(4) 0.8815(3) 0.0318(8) Uani 1 1 d . . . . .
C11 C 0.9128(7) 0.1931(5) 1.0048(4) 0.0478(11) Uani 1 1 d . . . . .
H11A H 0.963734 0.258395 1.073765 0.057 Uiso 1 1 calc R U . . .
H11B H 1.015814 0.173018 0.986954 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7811(7) 0.0591(5) 1.0155(3) 0.0486(11) Uani 1 1 d . . . . .
H12A H 0.843801 0.015516 1.075551 0.073 Uiso 1 1 calc R U . . .
H12B H 0.735864 -0.006170 0.947906 0.073 Uiso 1 1 calc R U . . .
H12C H 0.677216 0.079962 1.030161 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1715(5) 0.1764(4) 0.6072(3) 0.0268(7) Uani 1 1 d . . . . .
C14 C 0.1747(5) 0.0487(4) 0.6441(3) 0.0297(8) Uani 1 1 d . . . . .
H14 H 0.274312 0.012740 0.647719 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0278(5) -0.0268(4) 0.6763(3) 0.0313(8) Uani 1 1 d . . . . .
H15 H 0.027386 -0.115273 0.701506 0.038 Uiso 1 1 calc R U . . .
C16 C -0.1174(5) 0.0264(4) 0.6719(3) 0.0322(8) Uani 1 1 d . . . . .
C17 C -0.1145(5) 0.1555(4) 0.6362(3) 0.0342(8) Uani 1 1 d . . . . .
H17 H -0.212351 0.192848 0.634360 0.041 Uiso 1 1 calc R U . . .
C18 C 0.0284(5) 0.2321(4) 0.6028(3) 0.0303(8) Uani 1 1 d . . . . .
H18 H 0.028472 0.320536 0.577496 0.036 Uiso 1 1 calc R U . . .
C19 C -0.2763(6) -0.0564(5) 0.7053(3) 0.0431(10) Uani 1 1 d . . . . .
H19A H -0.245013 -0.134829 0.741748 0.065 Uiso 1 1 calc R U . . .
H19B H -0.385549 -0.093934 0.640748 0.065 Uiso 1 1 calc R U . . .
H19C H -0.301477 0.005768 0.755016 0.065 Uiso 1 1 calc R U . . .
C20 C 0.8670(6) 0.5087(4) 0.7366(3) 0.0350(8) Uani 1 1 d . . . . .
H20A H 0.800(5) 0.550(4) 0.678(3) 0.026(9) Uiso 1 1 d . . . . .
H20B H 1.005(7) 0.540(5) 0.757(4) 0.045(13) Uiso 1 1 d . . . . .
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'
N N 0.0311 0.0180 '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
O1 S1 O2 120.84(15) . . ?
O1 S1 N1 106.48(15) . . ?
O1 S1 C13 108.35(16) . . ?
O2 S1 N1 105.62(15) . . ?
O2 S1 C13 108.38(16) . . ?
N1 S1 C13 106.28(15) . . ?
C7 O3 H3 109.5 . . ?
C10 O4 C11 116.8(3) . . ?
C6 N1 S1 122.6(2) . . ?
C6 N1 C8 107.7(3) . . ?
C8 N1 S1 118.1(2) . . ?
C2 C1 C6 119.9(3) . . ?
C2 C1 C7 130.0(3) . . ?
C6 C1 C7 110.1(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 121.6 . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 H5 121.6 . . ?
C1 C6 N1 110.4(3) . . ?
C5 C6 N1 127.3(3) . . ?
C5 C6 C1 122.2(3) . . ?
O3 C7 C1 112.2(3) . . ?
O3 C7 H7 111.0 . . ?
O3 C7 C8 108.6(3) . . ?
C1 C7 H7 111.0 . . ?
C1 C7 C8 102.8(3) . . ?
C8 C7 H7 111.0 . . ?
N1 C8 C7 105.1(3) . . ?
N1 C8 H8 109.7 . . ?
N1 C8 C9 110.8(3) . . ?
C7 C8 H8 109.7 . . ?
C9 C8 C7 111.7(3) . . ?
C9 C8 H8 109.7 . . ?
C10 C9 C8 117.6(3) . . ?
C20 C9 C8 123.7(3) . . ?
C20 C9 C10 118.7(4) . . ?
O4 C10 C9 111.6(3) . . ?
O5 C10 O4 123.7(4) . . ?
O5 C10 C9 124.8(4) . . ?
O4 C11 H11A 110.3 . . ?
O4 C11 H11B 110.3 . . ?
O4 C11 C12 107.1(4) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 S1 119.4(3) . . ?
C14 C13 C18 121.7(3) . . ?
C18 C13 S1 118.9(3) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.5(3) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C19 120.5(4) . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 C19 120.4(4) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 H18 120.8 . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 H18 120.8 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 H20A 124(2) . . ?
C9 C20 H20B 119(3) . . ?
H20A C20 H20B 117(4) . . ?
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 O1 1.424(3) . ?
S1 O2 1.431(2) . ?
S1 N1 1.636(3) . ?
S1 C13 1.756(4) . ?
O3 H3 0.8400 . ?
O3 C7 1.427(4) . ?
O4 C10 1.338(5) . ?
O4 C11 1.458(5) . ?
O5 C10 1.207(5) . ?
N1 C6 1.432(4) . ?
N1 C8 1.492(4) . ?
C1 C2 1.390(5) . ?
C1 C6 1.393(5) . ?
C1 C7 1.498(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.394(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.548(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.533(5) . ?
C9 C10 1.485(5) . ?
C9 C20 1.327(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.494(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.378(5) . ?
C13 C18 1.391(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C16 C17 1.378(6) . ?
C16 C19 1.507(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.97(4) . ?
C20 H20B 1.01(5) . ?
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 C1 136.1(3) . . . . ?
S1 N1 C6 C5 -46.7(5) . . . . ?
S1 N1 C8 C7 -128.2(3) . . . . ?
S1 N1 C8 C9 111.0(3) . . . . ?
S1 C13 C14 C15 179.1(3) . . . . ?
S1 C13 C18 C17 -178.6(3) . . . . ?
O1 S1 N1 C6 45.1(3) . . . . ?
O1 S1 N1 C8 -176.2(2) . . . . ?
O1 S1 C13 C14 142.4(3) . . . . ?
O1 S1 C13 C18 -39.4(3) . . . . ?
O2 S1 N1 C6 174.7(2) . . . . ?
O2 S1 N1 C8 -46.5(3) . . . . ?
O2 S1 C13 C14 9.6(3) . . . . ?
O2 S1 C13 C18 -172.2(3) . . . . ?
O3 C7 C8 N1 99.8(3) . . . . ?
O3 C7 C8 C9 -140.0(3) . . . . ?
N1 S1 C13 C14 -103.5(3) . . . . ?
N1 S1 C13 C18 74.7(3) . . . . ?
N1 C8 C9 C10 -166.2(3) . . . . ?
N1 C8 C9 C20 12.5(5) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C1 C7 C8 N1 -19.2(3) . . . . ?
C1 C7 C8 C9 101.0(3) . . . . ?
C2 C1 C6 N1 174.8(3) . . . . ?
C2 C1 C6 C5 -2.5(5) . . . . ?
C2 C1 C7 O3 77.9(5) . . . . ?
C2 C1 C7 C8 -165.6(4) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 C6 2.0(5) . . . . ?
C4 C5 C6 N1 -176.8(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C6 N1 C8 C7 16.1(3) . . . . ?
C6 N1 C8 C9 -104.7(3) . . . . ?
C6 C1 C2 C3 2.9(5) . . . . ?
C6 C1 C7 O3 -100.1(3) . . . . ?
C6 C1 C7 C8 16.3(4) . . . . ?
C7 C1 C2 C3 -175.0(4) . . . . ?
C7 C1 C6 N1 -6.9(4) . . . . ?
C7 C1 C6 C5 175.8(3) . . . . ?
C7 C8 C9 C10 77.0(4) . . . . ?
C7 C8 C9 C20 -104.4(4) . . . . ?
C8 N1 C6 C1 -6.2(4) . . . . ?
C8 N1 C6 C5 170.9(3) . . . . ?
C8 C9 C10 O4 10.2(4) . . . . ?
C8 C9 C10 O5 -170.4(4) . . . . ?
C10 O4 C11 C12 -168.2(3) . . . . ?
C11 O4 C10 O5 0.8(5) . . . . ?
C11 O4 C10 C9 -179.7(3) . . . . ?
C13 S1 N1 C6 -70.3(3) . . . . ?
C13 S1 N1 C8 68.5(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C13 C18 C17 -0.4(5) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C14 C15 C16 C19 179.2(3) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
C16 C17 C18 C13 -0.7(6) . . . . ?
C18 C13 C14 C15 1.0(5) . . . . ?
C19 C16 C17 C18 -178.6(3) . . . . ?
C20 C9 C10 O4 -168.6(3) . . . . ?
C20 C9 C10 O5 10.8(6) . . . . ?
