#------------------------------------------------------------------------------
#$Date: 2019-11-24 17:14:58 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/79/7237942.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_7237942
loop_
_publ_author_name
'Guo, Kai'
'Wu, Botao'
'Jiang, Yu'
'Wang, Zhongli'
'Liang, Ziqi'
'Li, Yuning'
'Deng, Yunfeng'
'Geng, Yanhou'
_publ_section_title
;
 Synthesis of an isomerically pure thienoquinoid for unipolar n-type
 conjugated polymers: effect of backbone curvature on charge transport
 performance
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10352
_journal_paper_doi               10.1039/C9TC03556G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C38 H42 Br2 N2 O6 S2'
_chemical_formula_sum            'C38 H42 Br2 N2 O6 S2'
_chemical_formula_weight         846.67
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-01 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                101.576(6)
_cell_angle_beta                 109.827(6)
_cell_angle_gamma                108.650(6)
_cell_formula_units_Z            1
_cell_length_a                   9.1587(6)
_cell_length_b                   10.6229(7)
_cell_length_c                   11.4011(8)
_cell_measurement_reflns_used    5926
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.120
_cell_measurement_theta_min      4.358
_cell_volume                     927.32(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f(Rigaku OD,2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f(Rigaku OD,2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f(Rigaku OD,2015)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova,Dual,Cu at zero,AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10688
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.468
_diffrn_reflns_theta_min         4.395
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.222
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.097
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0139P)²+20.3804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3371
_reflns_number_total             3675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc03556g2.cif
_cod_data_source_block           IDTTO-1801
_cod_database_code               7237942
_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   0.418
_shelx_estimated_absorpt_t_max   0.817
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
Br1 Br 0.42610(12) 0.83002(9) 0.82971(9) 0.0269(3) Uani 1 1 d . . . . .
S1 S 0.0135(3) 0.1966(2) 0.9867(2) 0.0232(4) Uani 1 1 d . . . . .
O1 O 0.1133(8) 0.3159(6) 1.1076(7) 0.0339(14) Uani 1 1 d . . . . .
O2 O -0.1316(8) 0.1971(7) 0.8860(7) 0.0359(15) Uani 1 1 d . . . . .
O3 O 0.3886(8) 0.1043(6) 0.8115(6) 0.0295(13) Uani 1 1 d . . . . .
N1 N 0.4450(8) 0.3278(7) 0.7975(7) 0.0225(14) Uani 1 1 d . . . . .
C1 C 0.0453(10) -0.0352(8) 0.9799(8) 0.0222(16) Uani 1 1 d . . . . .
C2 C 0.1449(10) 0.0193(8) 0.9237(8) 0.0239(16) Uani 1 1 d . . . . .
H2 H 0.2037 -0.0249 0.8921 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1502(10) 0.1560(8) 0.9180(8) 0.0207(15) Uani 1 1 d . . . . .
C4 C 0.2428(10) 0.2454(8) 0.8741(8) 0.0223(16) Uani 1 1 d . . . . .
C5 C 0.2570(11) 0.3822(8) 0.8668(8) 0.0233(17) Uani 1 1 d . . . . .
C6 C 0.1835(11) 0.4718(9) 0.8986(9) 0.0274(18) Uani 1 1 d . . . . .
H6 H 0.1009 0.4435 0.9295 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2331(11) 0.6038(9) 0.8844(9) 0.0270(18) Uani 1 1 d . . . . .
H7 H 0.1818 0.6630 0.9032 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3597(10) 0.6464(8) 0.8419(8) 0.0206(15) Uani 1 1 d . . . . .
C9 C 0.4412(11) 0.5628(8) 0.8110(8) 0.0225(16) Uani 1 1 d . . . . .
H9 H 0.5272 0.5938 0.7838 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3867(10) 0.4319(8) 0.8233(8) 0.0196(15) Uani 1 1 d . . . . .
C11 C 0.3656(10) 0.2124(8) 0.8251(8) 0.0217(16) Uani 1 1 d . . . . .
C12 C 0.5746(10) 0.3343(8) 0.7461(7) 0.0249(17) Uani 1 1 d D . . . .
H12A H 0.6085 0.2579 0.7555 0.030 Uiso 1 1 calc R U . A 1
H12B H 0.6753 0.4231 0.7989 0.030 Uiso 1 1 calc R U . A 1
C13A C 0.5076(13) 0.3227(13) 0.5995(9) 0.029(3) Uani 0.631(14) 1 d D . P B 1
H13A H 0.4576 0.3910 0.5885 0.035 Uiso 0.631(14) 1 calc R U P B 1
C14A C 0.6566(16) 0.3594(15) 0.5602(14) 0.036(4) Uani 0.631(14) 1 d D . P B 1
H14A H 0.6132 0.3655 0.4721 0.043 Uiso 0.631(14) 1 calc R U P B 1
H14B H 0.7413 0.4536 0.6204 0.043 Uiso 0.631(14) 1 calc R U P B 1
C15A C 0.3674(16) 0.1735(13) 0.5148(11) 0.038(4) Uani 0.631(14) 1 d D . P B 1
H15A H 0.4173 0.1057 0.5214 0.046 Uiso 0.631(14) 1 calc R U P B 1
H15B H 0.2828 0.1523 0.5495 0.046 Uiso 0.631(14) 1 calc R U P B 1
C13B C 0.482(2) 0.2370(19) 0.5989(11) 0.023(5) Uani 0.369(14) 1 d D . P B 2
H13B H 0.3881 0.1530 0.5897 0.028 Uiso 0.369(14) 1 calc R U P B 2
C14B C 0.602(3) 0.187(3) 0.557(2) 0.039(7) Uani 0.369(14) 1 d D . P B 2
H14C H 0.6330 0.1320 0.6112 0.046 Uiso 0.369(14) 1 calc R U P B 2
H14D H 0.5317 0.1207 0.4665 0.046 Uiso 0.369(14) 1 calc R U P B 2
C15B C 0.405(3) 0.311(2) 0.5109(15) 0.028(5) Uani 0.369(14) 1 d D . P B 2
H15C H 0.3361 0.3463 0.5450 0.033 Uiso 0.369(14) 1 calc R U P B 2
H15D H 0.4960 0.3920 0.5144 0.033 Uiso 0.369(14) 1 calc R U P B 2
C16A C 0.279(3) 0.156(3) 0.3697(13) 0.059(6) Uani 0.631(14) 1 d D U P B 1
H16A H 0.2255 0.2205 0.3665 0.089 Uiso 0.631(14) 1 d R U P B 1
H16B H 0.1941 0.0610 0.3199 0.089 Uiso 0.631(14) 1 d R U P B 1
H16C H 0.3594 0.1789 0.3319 0.089 Uiso 0.631(14) 1 d R U P B 1
C16B C 0.294(6) 0.213(3) 0.3677(19) 0.048(10) Uani 0.369(14) 1 d D U P B 2
H16D H 0.3692 0.2177 0.3256 0.072 Uiso 0.369(14) 1 d R U P B 2
H16E H 0.2060 0.2394 0.3206 0.072 Uiso 0.369(14) 1 d R U P B 2
H16F H 0.2426 0.1187 0.3667 0.072 Uiso 0.369(14) 1 d R U P B 2
C17 C 0.7449(14) 0.2697(15) 0.5577(12) 0.057(3) Uani 1 1 d D . . . .
H17A H 0.6593 0.1774 0.4898 0.069 Uiso 0.6312 1 d . U P B 1
H17B H 0.7738 0.2530 0.6419 0.069 Uiso 0.6312 1 d . U P B 1
H17C H 0.7983 0.3399 0.6463 0.069 Uiso 0.3688 1 d . U P B 2
H17D H 0.6970 0.3172 0.5000 0.069 Uiso 0.3688 1 d . U P B 2
C18A C 0.9025(18) 0.310(2) 0.5322(18) 0.049(5) Uani 0.631(14) 1 d D . P B 1
H18A H 0.9951 0.3920 0.6069 0.058 Uiso 0.631(14) 1 calc R U P B 1
H18B H 0.8787 0.3374 0.4538 0.058 Uiso 0.631(14) 1 calc R U P B 1
C19A C 0.961(3) 0.191(3) 0.512(3) 0.107(12) Uani 0.631(14) 1 d D . P B 1
H19A H 0.8769 0.1068 0.5087 0.160 Uiso 0.631(14) 1 d R U P B 1
H19B H 1.0692 0.2164 0.5837 0.160 Uiso 0.631(14) 1 d R U P B 1
H19C H 0.9705 0.1741 0.4294 0.160 Uiso 0.631(14) 1 d R U P B 1
C18B C 0.871(4) 0.221(3) 0.525(4) 0.046(8) Uani 0.369(14) 1 d D . P B 2
H18C H 0.8076 0.1385 0.4445 0.056 Uiso 0.369(14) 1 calc R U P B 2
H18D H 0.9292 0.1928 0.5966 0.056 Uiso 0.369(14) 1 calc R U P B 2
C19B C 1.004(4) 0.335(4) 0.507(4) 0.082(13) Uani 0.369(14) 1 d D U P B 2
H19D H 0.9511 0.3459 0.4232 0.122 Uiso 0.369(14) 1 d R U P B 2
H19E H 1.0976 0.3120 0.5098 0.122 Uiso 0.369(14) 1 d R U P B 2
H19F H 1.0450 0.4223 0.5779 0.122 Uiso 0.369(14) 1 d R U P B 2
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'
Br Br -0.6763 1.2805 '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
O1 S1 O2 118.7(4) . .
O1 S1 C1 110.9(4) . 2_557
O2 S1 C1 110.4(4) . 2_557
O1 S1 C3 110.1(4) . .
O2 S1 C3 110.8(4) . .
C1 S1 C3 92.9(4) 2_557 .
C11 N1 C10 111.3(6) . .
C11 N1 C12 121.9(6) . .
C10 N1 C12 126.7(6) . .
C2 C1 C1 120.8(9) . 2_557
C2 C1 S1 133.0(6) . 2_557
C1 C1 S1 106.1(7) 2_557 2_557
C1 C2 C3 111.7(7) . .
C1 C2 H2 124.1 . .
C3 C2 H2 124.1 . .
C4 C3 C2 128.6(7) . .
C4 C3 S1 122.9(6) . .
C2 C3 S1 108.4(5) . .
C3 C4 C5 132.1(7) . .
C3 C4 C11 121.6(7) . .
C5 C4 C11 106.2(6) . .
C6 C5 C10 117.9(7) . .
C6 C5 C4 135.0(7) . .
C10 C5 C4 106.9(6) . .
C5 C6 C7 120.1(7) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C8 C7 C6 119.4(7) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C7 C8 C9 123.4(7) . .
C7 C8 Br1 117.2(6) . .
C9 C8 Br1 119.5(6) . .
C10 C9 C8 115.8(7) . .
C10 C9 H9 122.1 . .
C8 C9 H9 122.1 . .
C9 C10 N1 127.4(7) . .
C9 C10 C5 123.4(7) . .
N1 C10 C5 109.2(6) . .
O3 C11 N1 126.5(7) . .
O3 C11 C4 127.3(7) . .
N1 C11 C4 106.2(6) . .
N1 C12 C13A 112.3(7) . .
N1 C12 C13B 108.6(8) . .
N1 C12 H12A 109.1 . .
C13A C12 H12A 109.1 . .
N1 C12 H12B 109.1 . .
C13A C12 H12B 109.1 . .
H12A C12 H12B 107.9 . .
C15A C13A C14A 112.5(9) . .
C15A C13A C12 108.7(8) . .
C14A C13A C12 109.7(8) . .
C15A C13A H13A 108.6 . .
C14A C13A H13A 108.6 . .
C12 C13A H13A 108.6 . .
C17 C14A C13A 120.3(11) . .
C17 C14A H14A 107.3 . .
C13A C14A H14A 107.3 . .
C17 C14A H14B 107.3 . .
C13A C14A H14B 107.3 . .
H14A C14A H14B 106.9 . .
C16A C15A C13A 112.6(11) . .
C16A C15A H15A 109.1 . .
C13A C15A H15A 109.1 . .
C16A C15A H15B 109.1 . .
C13A C15A H15B 109.1 . .
H15A C15A H15B 107.8 . .
C14B C13B C15B 112.3(12) . .
C14B C13B C12 111.2(11) . .
C15B C13B C12 110.2(11) . .
C14B C13B H13B 107.6 . .
C15B C13B H13B 107.6 . .
C12 C13B H13B 107.6 . .
C17 C14B C13B 125.7(19) . .
C17 C14B H14C 105.9 . .
C13B C14B H14C 105.9 . .
C17 C14B H14D 105.9 . .
C13B C14B H14D 105.9 . .
H14C C14B H14D 106.2 . .
C16B C15B C13B 112.0(13) . .
C16B C15B H15C 109.2 . .
C13B C15B H15C 109.2 . .
C16B C15B H15D 109.2 . .
C13B C15B H15D 109.2 . .
H15C C15B H15D 107.9 . .
C15A C16A H16A 106.7 . .
C15A C16A H16B 109.9 . .
H16A C16A H16B 109.5 . .
C15A C16A H16C 111.8 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C15B C16B H16D 106.5 . .
C15B C16B H16E 113.3 . .
H16D C16B H16E 109.5 . .
C15B C16B H16F 108.6 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C14A C17 C18A 121.4(12) . .
C14B C17 C18B 125.7(16) . .
C14A C17 H17A 106.0 . .
C18A C17 H17A 107.8 . .
C14A C17 H17B 106.8 . .
C18A C17 H17B 108.4 . .
H17A C17 H17B 105.3 . .
C14B C17 H17C 100.1 . .
C18B C17 H17C 112.3 . .
C14B C17 H17D 98.1 . .
C18B C17 H17D 114.1 . .
H17C C17 H17D 103.5 . .
C17 C18A C19A 113.3(12) . .
C17 C18A H18A 108.9 . .
C19A C18A H18A 108.9 . .
C17 C18A H18B 108.9 . .
C19A C18A H18B 108.9 . .
H18A C18A H18B 107.7 . .
C18A C19A H19A 108.7 . .
C18A C19A H19B 110.1 . .
H19A C19A H19B 109.5 . .
C18A C19A H19C 109.6 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C17 C18B C19B 113.0(14) . .
C17 C18B H18C 109.0 . .
C19B C18B H18C 109.0 . .
C17 C18B H18D 109.0 . .
C19B C18B H18D 109.0 . .
H18C C18B H18D 107.8 . .
C18B C19B H19D 109.6 . .
C18B C19B H19E 111.3 . .
H19D C19B H19E 109.5 . .
C18B C19B H19F 107.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C8 1.898(7) .
S1 O1 1.430(7) .
S1 O2 1.434(7) .
S1 C1 1.784(7) 2_557
S1 C3 1.801(8) .
O3 C11 1.222(10) .
N1 C11 1.367(10) .
N1 C10 1.396(9) .
N1 C12 1.481(9) .
C1 C2 1.336(11) .
C1 C1 1.405(16) 2_557
C1 S1 1.784(7) 2_557
C2 C3 1.453(10) .
C2 H2 0.9300 .
C3 C4 1.354(11) .
C4 C5 1.439(10) .
C4 C11 1.517(11) .
C5 C6 1.389(11) .
C5 C10 1.427(11) .
C6 C7 1.391(11) .
C6 H6 0.9300 .
C7 C8 1.384(11) .
C7 H7 0.9300 .
C8 C9 1.395(10) .
C9 C10 1.373(10) .
C9 H9 0.9300 .
C12 C13A 1.535(8) .
C12 C13B 1.543(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13A C15A 1.529(9) .
C13A C14A 1.537(9) .
C13A H13A 0.9800 .
C14A C17 1.436(18) .
C14A H14A 0.9700 .
C14A H14B 0.9700 .
C15A C16A 1.517(9) .
C15A H15A 0.9700 .
C15A H15B 0.9700 .
C13B C14B 1.527(10) .
C13B C15B 1.525(10) .
C13B H13B 0.9800 .
C14B C17 1.32(3) .
C14B H14C 0.9700 .
C14B H14D 0.9700 .
C15B C16B 1.515(10) .
C15B H15C 0.9700 .
C15B H15D 0.9700 .
C16A H16A 0.9600 .
C16A H16B 0.9600 .
C16A H16C 0.9600 .
C16B H16D 0.9600 .
C16B H16E 0.9600 .
C16B H16F 0.9600 .
C17 C18A 1.514(9) .
C17 C18B 1.525(10) .
C17 H17A 0.9838 .
C17 H17B 0.9736 .
C17 H17C 0.9719 .
C17 H17D 0.9796 .
C18A C19A 1.529(10) .
C18A H18A 0.9700 .
C18A H18B 0.9700 .
C19A H19A 0.9600 .
C19A H19B 0.9600 .
C19A H19C 0.9600 .
C18B C19B 1.526(10) .
C18B H18C 0.9700 .
C18B H18D 0.9700 .
C19B H19D 0.9600 .
C19B H19E 0.9600 .
C19B H19F 0.9600 .
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
C1 C1 C2 C3 2.7(14) 2_557
S1 C1 C2 C3 179.3(7) 2_557
C1 C2 C3 C4 176.6(9) .
C1 C2 C3 S1 -1.4(9) .
O1 S1 C3 C4 -64.6(8) .
O2 S1 C3 C4 68.7(8) .
C1 S1 C3 C4 -178.1(8) 2_557
O1 S1 C3 C2 113.5(6) .
O2 S1 C3 C2 -113.2(6) .
C1 S1 C3 C2 0.0(6) 2_557
C2 C3 C4 C5 -179.0(9) .
S1 C3 C4 C5 -1.3(14) .
C2 C3 C4 C11 -1.8(14) .
S1 C3 C4 C11 175.9(6) .
C3 C4 C5 C6 -1.0(18) .
C11 C4 C5 C6 -178.5(10) .
C3 C4 C5 C10 174.6(9) .
C11 C4 C5 C10 -2.9(9) .
C10 C5 C6 C7 1.7(13) .
C4 C5 C6 C7 176.9(9) .
C5 C6 C7 C8 -1.8(14) .
C6 C7 C8 C9 0.5(13) .
C6 C7 C8 Br1 -178.1(7) .
C7 C8 C9 C10 0.9(12) .
Br1 C8 C9 C10 179.5(6) .
C8 C9 C10 N1 179.3(8) .
C8 C9 C10 C5 -1.0(12) .
C11 N1 C10 C9 177.9(8) .
C12 N1 C10 C9 -2.5(13) .
C11 N1 C10 C5 -1.9(9) .
C12 N1 C10 C5 177.7(7) .
C6 C5 C10 C9 -0.3(13) .
C4 C5 C10 C9 -176.7(8) .
C6 C5 C10 N1 179.5(8) .
C4 C5 C10 N1 3.0(9) .
C10 N1 C11 O3 179.3(8) .
C12 N1 C11 O3 -0.3(13) .
C10 N1 C11 C4 0.0(9) .
C12 N1 C11 C4 -179.6(7) .
C3 C4 C11 O3 4.7(14) .
C5 C4 C11 O3 -177.4(8) .
C3 C4 C11 N1 -176.0(8) .
C5 C4 C11 N1 1.9(9) .
C11 N1 C12 C13A 108.6(9) .
C10 N1 C12 C13A -70.9(10) .
C11 N1 C12 C13B 74.0(10) .
C10 N1 C12 C13B -105.5(10) .
N1 C12 C13A C15A -67.7(11) .
N1 C12 C13A C14A 168.9(9) .
C15A C13A C14A C17 -55.1(16) .
C12 C13A C14A C17 66.0(14) .
C14A C13A C15A C16A -64.6(18) .
C12 C13A C15A C16A 173.7(15) .
N1 C12 C13B C14B -155.1(13) .
N1 C12 C13B C15B 79.6(14) .
C15B C13B C14B C17 63(2) .
C12 C13B C14B C17 -61(2) .
C14B C13B C15B C16B 63(3) .
C12 C13B C15B C16B -173(3) .
C13B C14B C17 C18B 175(2) .
C13A C14A C17 C18A -174.1(12) .
C14A C17 C18A C19A -170.8(15) .
C14B C17 C18B C19B 168(2) .
