#------------------------------------------------------------------------------
#$Date: 2019-10-08 10:40:16 +0300 (Tue, 08 Oct 2019) $
#$Revision: 219157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234462.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_7234462
loop_
_publ_author_name
'Maxime Romain'
'Denis Tondelier'
'Olivier Jeannin'
'Bernard Geffroy'
'Joelle Rault-Berthelot'
'Cyril Poriel'
_publ_section_title
;
 Properties modulation of organic semi-conductors based on a
 donor-spiro-acceptor (D-spiro-A) molecular design: new host materials for
 efficient sky-blue PhOLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9701
_journal_page_last               9713
_journal_paper_doi               10.1039/C5TC01812A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         ' 	C31 H21 N O2 S'
_chemical_formula_sum            'C31 H21 N O2 S'
_chemical_formula_weight         471.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.2520(10)
_cell_angle_beta                 95.2040(10)
_cell_angle_gamma                94.2860(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8667(3)
_cell_length_b                   11.8588(3)
_cell_length_c                   15.4264(4)
_cell_measurement_reflns_used    5721
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.77
_cell_volume                     1484.57(7)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (ALtomare et al., 1999))'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13134
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0815P)²+1.2350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                5152
_reflns_number_total             6766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-9701.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        '	C31 H21 N O2 S'
_cod_database_code               7234462
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7022(2) 0.22600(19) 0.78863(15) 0.0219(4) Uani 1 1 d . . .
C2 C 0.6925(3) 0.1102(2) 0.69781(16) 0.0249(5) Uani 1 1 d . . .
C3 C 0.6151(3) 0.0017(2) 0.69745(17) 0.0296(5) Uani 1 1 d . . .
H3 H 0.5718 0.0037 0.7507 0.035 Uiso 1 1 calc R . .
C4 C 0.6023(3) -0.1078(2) 0.61967(19) 0.0372(6) Uani 1 1 d . . .
H4 H 0.5480 -0.1777 0.6202 0.045 Uiso 1 1 calc R . .
C5 C 0.6707(4) -0.1134(3) 0.5406(2) 0.0453(7) Uani 1 1 d . . .
H5 H 0.6662 -0.1881 0.4896 0.054 Uiso 1 1 calc R . .
C6 C 0.7443(4) -0.0104(3) 0.53725(19) 0.0455(7) Uani 1 1 d . . .
H6 H 0.7879 -0.0136 0.4839 0.055 Uiso 1 1 calc R . .
C7 C 0.7530(3) 0.1015(2) 0.61635(16) 0.0301(5) Uani 1 1 d . . .
C8 C 0.8625(3) 0.3472(2) 0.71225(15) 0.0239(4) Uani 1 1 d . . .
C9 C 0.9523(3) 0.4542(2) 0.71910(18) 0.0294(5) Uani 1 1 d . . .
H9 H 0.9895 0.4587 0.6659 0.035 Uiso 1 1 calc R . .
C10 C 0.9846(3) 0.5516(2) 0.80418(19) 0.0324(5) Uani 1 1 d . . .
H10 H 1.0449 0.6219 0.8091 0.039 Uiso 1 1 calc R . .
C11 C 0.9267(3) 0.5451(2) 0.88392(18) 0.0318(5) Uani 1 1 d . . .
H11 H 0.9487 0.6109 0.9419 0.038 Uiso 1 1 calc R . .
C12 C 0.8362(3) 0.4398(2) 0.87605(17) 0.0265(5) Uani 1 1 d . . .
H12 H 0.7976 0.4366 0.9293 0.032 Uiso 1 1 calc R . .
C13 C 0.8016(2) 0.3379(2) 0.78971(16) 0.0224(4) Uani 1 1 d . . .
C14 C 0.5408(2) 0.2625(2) 0.80352(16) 0.0233(4) Uani 1 1 d . . .
C15 C 0.4558(3) 0.2847(2) 0.73185(17) 0.0297(5) Uani 1 1 d . . .
H15 H 0.4984 0.2769 0.6773 0.036 Uiso 1 1 calc R . .
C16 C 0.3104(3) 0.3179(2) 0.74019(19) 0.0353(6) Uani 1 1 d . . .
H16 H 0.2549 0.3316 0.6917 0.042 Uiso 1 1 calc R . .
C17 C 0.2477(3) 0.3307(2) 0.82351(19) 0.0325(5) Uani 1 1 d . . .
H17 H 0.1506 0.3549 0.8309 0.039 Uiso 1 1 calc R . .
C18 C 0.3292(3) 0.3078(2) 0.89435(18) 0.0292(5) Uani 1 1 d . . .
H18 H 0.2858 0.3153 0.9486 0.035 Uiso 1 1 calc R . .
C19 C 0.4765(3) 0.2734(2) 0.88549(16) 0.0232(4) Uani 1 1 d . . .
N1 N 0.5561(2) 0.24856(19) 0.95783(14) 0.0289(4) Uani 1 1 d . . .
C21 C 0.7023(2) 0.20774(19) 0.94897(16) 0.0227(4) Uani 1 1 d . . .
C22 C 0.7763(3) 0.1807(2) 1.02246(17) 0.0263(5) Uani 1 1 d . . .
H22 H 0.7292 0.1893 1.0757 0.032 Uiso 1 1 calc R . .
C23 C 0.9195(3) 0.1411(2) 1.01473(17) 0.0255(5) Uani 1 1 d . . .
H23 H 0.9688 0.1245 1.0636 0.031 Uiso 1 1 calc R . .
C25 C 0.9901(3) 0.1260(2) 0.93543(17) 0.0276(5) Uani 1 1 d . . .
H25 H 1.0855 0.0982 0.9303 0.033 Uiso 1 1 calc R . .
C26 C 0.9170(3) 0.1528(2) 0.86380(17) 0.0252(5) Uani 1 1 d . . .
H26 H 0.9642 0.1432 0.8104 0.030 Uiso 1 1 calc R . .
C27 C 0.7733(2) 0.19414(19) 0.87027(16) 0.0222(4) Uani 1 1 d . . .
C28 C 0.4930(3) 0.3667(2) 1.11560(19) 0.0348(6) Uani 1 1 d . . .
H28 H 0.5460 0.4369 1.1148 0.042 Uiso 1 1 calc R . .
C29 C 0.4229(3) 0.3714(3) 1.1933(2) 0.0408(6) Uani 1 1 d . . .
H29 H 0.4287 0.4454 1.2451 0.049 Uiso 1 1 calc R . .
C30 C 0.3446(3) 0.2677(3) 1.1946(2) 0.0391(6) Uani 1 1 d . . .
H30 H 0.2979 0.2721 1.2472 0.047 Uiso 1 1 calc R . .
C31 C 0.3346(3) 0.1572(3) 1.1185(2) 0.0353(6) Uani 1 1 d . . .
H31 H 0.2818 0.0874 1.1202 0.042 Uiso 1 1 calc R . .
C32 C 0.4033(3) 0.1496(2) 1.03896(18) 0.0308(5) Uani 1 1 d . . .
H32 H 0.3961 0.0755 0.9871 0.037 Uiso 1 1 calc R . .
C20 C 0.4832(3) 0.2554(2) 1.03870(17) 0.0275(5) Uani 1 1 d . . .
O1 O 0.7163(3) 0.2624(2) 0.54248(15) 0.0566(7) Uani 1 1 d . . .
O2 O 0.9735(3) 0.2071(2) 0.56235(17) 0.0640(7) Uani 1 1 d . . .
S1 S 0.83069(8) 0.23019(6) 0.59864(4) 0.0371(2) Uani 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 0.0033 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
C13 C1 C2 115.11(18) . .
C13 C1 C14 107.41(17) . .
C2 C1 C14 108.94(17) . .
C13 C1 C27 107.12(17) . .
C2 C1 C27 107.03(17) . .
C14 C1 C27 111.26(18) . .
C7 C2 C3 116.6(2) . .
C7 C2 C1 126.5(2) . .
C3 C2 C1 117.0(2) . .
C4 C3 C2 121.4(2) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 120.0(2) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.5(2) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 118.8(3) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C2 C7 C6 122.7(2) . .
C2 C7 S1 122.64(18) . .
C6 C7 S1 114.4(2) . .
C13 C8 C9 121.9(2) . .
C13 C8 S1 123.40(17) . .
C9 C8 S1 114.70(17) . .
C10 C9 C8 119.9(2) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 119.8(2) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 119.8(2) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 121.7(2) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C8 C13 C12 116.8(2) . .
C8 C13 C1 125.4(2) . .
C12 C13 C1 117.7(2) . .
C19 C14 C15 119.3(2) . .
C19 C14 C1 122.36(19) . .
C15 C14 C1 118.3(2) . .
C16 C15 C14 121.6(2) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C17 118.7(2) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
C18 C17 C16 120.4(2) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 120.8(2) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C14 C19 C18 119.2(2) . .
C14 C19 N1 121.2(2) . .
C18 C19 N1 119.7(2) . .
C19 N1 C21 121.04(19) . .
C19 N1 C20 119.31(19) . .
C21 N1 C20 119.47(18) . .
C27 C21 C22 119.6(2) . .
C27 C21 N1 121.38(19) . .
C22 C21 N1 119.1(2) . .
C23 C22 C21 119.6(2) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C25 C23 C22 121.0(2) . .
C25 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C26 C25 C23 119.1(2) . .
C26 C25 H25 120.4 . .
C23 C25 H25 120.4 . .
C25 C26 C27 121.1(2) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C21 C27 C26 119.7(2) . .
C21 C27 C1 122.58(19) . .
C26 C27 C1 117.7(2) . .
C29 C28 C20 119.1(2) . .
C29 C28 H28 120.5 . .
C20 C28 H28 120.5 . .
C30 C29 C28 120.5(3) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C29 C30 C31 120.6(2) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C30 C31 C32 120.2(2) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 C32 C20 118.7(2) . .
C31 C32 H32 120.7 . .
C20 C32 H32 120.7 . .
C28 C20 C32 120.9(2) . .
C28 C20 N1 119.8(2) . .
C32 C20 N1 119.2(2) . .
O2 S1 O1 116.50(16) . .
O2 S1 C7 109.50(14) . .
O1 S1 C7 108.14(13) . .
O2 S1 C8 109.48(13) . .
O1 S1 C8 108.25(13) . .
C7 S1 C8 104.26(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C13 1.531(3) .
C1 C2 1.536(3) .
C1 C14 1.538(3) .
C1 C27 1.542(3) .
C2 C7 1.382(3) .
C2 C3 1.411(3) .
C3 C4 1.382(3) .
C3 H3 0.9300 .
C4 C5 1.393(4) .
C4 H4 0.9300 .
C5 C6 1.362(4) .
C5 H5 0.9300 .
C6 C7 1.413(4) .
C6 H6 0.9300 .
C7 S1 1.753(2) .
C8 C13 1.393(3) .
C8 C9 1.410(3) .
C8 S1 1.757(2) .
C9 C10 1.368(4) .
C9 H9 0.9300 .
C10 C11 1.401(4) .
C10 H10 0.9300 .
C11 C12 1.391(3) .
C11 H11 0.9300 .
C12 C13 1.407(3) .
C12 H12 0.9300 .
C14 C19 1.399(3) .
C14 C15 1.400(3) .
C15 C16 1.379(3) .
C15 H15 0.9300 .
C16 C17 1.407(4) .
C16 H16 0.9300 .
C17 C18 1.379(3) .
C17 H17 0.9300 .
C18 C19 1.401(3) .
C18 H18 0.9300 .
C19 N1 1.402(3) .
N1 C21 1.418(3) .
N1 C20 1.435(3) .
C21 C27 1.379(3) .
C21 C22 1.411(3) .
C22 C23 1.386(3) .
C22 H22 0.9300 .
C23 C25 1.382(3) .
C23 H23 0.9300 .
C25 C26 1.382(3) .
C25 H25 0.9300 .
C26 C27 1.397(3) .
C26 H26 0.9300 .
C28 C29 1.384(4) .
C28 C20 1.391(4) .
C28 H28 0.9300 .
C29 C30 1.374(4) .
C29 H29 0.9300 .
C30 C31 1.379(4) .
C30 H30 0.9300 .
C31 C32 1.395(4) .
C31 H31 0.9300 .
C32 C20 1.395(3) .
C32 H32 0.9300 .
O1 S1 1.440(2) .
O2 S1 1.434(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
C13 C1 C2 C7 -5.8(3) . . . .
C14 C1 C2 C7 114.8(3) . . . .
C27 C1 C2 C7 -124.8(2) . . . .
C13 C1 C2 C3 173.69(19) . . . .
C14 C1 C2 C3 -65.6(2) . . . .
C27 C1 C2 C3 54.8(3) . . . .
C7 C2 C3 C4 0.6(4) . . . .
C1 C2 C3 C4 -178.9(2) . . . .
C2 C3 C4 C5 2.1(4) . . . .
C3 C4 C5 C6 -3.2(5) . . . .
C4 C5 C6 C7 1.5(5) . . . .
C3 C2 C7 C6 -2.4(4) . . . .
C1 C2 C7 C6 177.2(2) . . . .
C3 C2 C7 S1 171.54(18) . . . .
C1 C2 C7 S1 -8.9(4) . . . .
C5 C6 C7 C2 1.3(5) . . . .
C5 C6 C7 S1 -173.0(2) . . . .
C13 C8 C9 C10 1.5(4) . . . .
S1 C8 C9 C10 179.98(19) . . . .
C8 C9 C10 C11 -0.8(4) . . . .
C9 C10 C11 C12 -0.2(4) . . . .
C10 C11 C12 C13 0.6(4) . . . .
C9 C8 C13 C12 -1.2(3) . . . .
S1 C8 C13 C12 -179.48(17) . . . .
C9 C8 C13 C1 179.5(2) . . . .
S1 C8 C13 C1 1.2(3) . . . .
C11 C12 C13 C8 0.1(3) . . . .
C11 C12 C13 C1 179.5(2) . . . .
C2 C1 C13 C8 9.9(3) . . . .
C14 C1 C13 C8 -111.6(2) . . . .
C27 C1 C13 C8 128.7(2) . . . .
C2 C1 C13 C12 -169.41(19) . . . .
C14 C1 C13 C12 69.1(2) . . . .
C27 C1 C13 C12 -50.5(2) . . . .
C13 C1 C14 C19 -112.3(2) . . . .
C2 C1 C14 C19 122.4(2) . . . .
C27 C1 C14 C19 4.7(3) . . . .
C13 C1 C14 C15 68.1(2) . . . .
C2 C1 C14 C15 -57.2(3) . . . .
C27 C1 C14 C15 -175.0(2) . . . .
C19 C14 C15 C16 0.4(4) . . . .
C1 C14 C15 C16 -179.9(2) . . . .
C14 C15 C16 C17 0.7(4) . . . .
C15 C16 C17 C18 -1.4(4) . . . .
C16 C17 C18 C19 1.1(4) . . . .
C15 C14 C19 C18 -0.8(3) . . . .
C1 C14 C19 C18 179.6(2) . . . .
C15 C14 C19 N1 178.2(2) . . . .
C1 C14 C19 N1 -1.5(3) . . . .
C17 C18 C19 C14 0.0(3) . . . .
C17 C18 C19 N1 -178.9(2) . . . .
C14 C19 N1 C21 -2.0(3) . . . .
C18 C19 N1 C21 176.9(2) . . . .
C14 C19 N1 C20 -177.1(2) . . . .
C18 C19 N1 C20 1.8(3) . . . .
C19 N1 C21 C27 1.8(3) . . . .
C20 N1 C21 C27 176.8(2) . . . .
C19 N1 C21 C22 -178.3(2) . . . .
C20 N1 C21 C22 -3.2(3) . . . .
C27 C21 C22 C23 0.2(3) . . . .
N1 C21 C22 C23 -179.8(2) . . . .
C21 C22 C23 C25 -1.0(3) . . . .
C22 C23 C25 C26 1.0(3) . . . .
C23 C25 C26 C27 -0.3(3) . . . .
C22 C21 C27 C26 0.5(3) . . . .
N1 C21 C27 C26 -179.5(2) . . . .
C22 C21 C27 C1 -177.90(19) . . . .
N1 C21 C27 C1 2.1(3) . . . .
C25 C26 C27 C21 -0.5(3) . . . .
C25 C26 C27 C1 178.0(2) . . . .
C13 C1 C27 C21 112.2(2) . . . .
C2 C1 C27 C21 -123.9(2) . . . .
C14 C1 C27 C21 -5.0(3) . . . .
C13 C1 C27 C26 -66.3(2) . . . .
C2 C1 C27 C26 57.7(2) . . . .
C14 C1 C27 C26 176.60(18) . . . .
C20 C28 C29 C30 0.0(4) . . . .
C28 C29 C30 C31 0.0(4) . . . .
C29 C30 C31 C32 -0.4(4) . . . .
C30 C31 C32 C20 0.7(4) . . . .
C29 C28 C20 C32 0.3(4) . . . .
C29 C28 C20 N1 -179.6(2) . . . .
C31 C32 C20 C28 -0.7(4) . . . .
C31 C32 C20 N1 179.2(2) . . . .
C19 N1 C20 C28 -87.8(3) . . . .
C21 N1 C20 C28 97.0(3) . . . .
C19 N1 C20 C32 92.3(3) . . . .
C21 N1 C20 C32 -82.9(3) . . . .
C2 C7 S1 O2 134.1(2) . . . .
C6 C7 S1 O2 -51.6(3) . . . .
C2 C7 S1 O1 -98.0(2) . . . .
C6 C7 S1 O1 76.3(3) . . . .
C2 C7 S1 C8 17.0(2) . . . .
C6 C7 S1 C8 -168.6(2) . . . .
C13 C8 S1 O2 -130.5(2) . . . .
C9 C8 S1 O2 51.1(2) . . . .
C13 C8 S1 O1 101.6(2) . . . .
C9 C8 S1 O1 -76.9(2) . . . .
C13 C8 S1 C7 -13.4(2) . . . .
C9 C8 S1 C7 168.17(18) . . . .
