#------------------------------------------------------------------------------
#$Date: 2025-11-29 19:17:21 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303606 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/58/1575856.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_1575856
loop_
_publ_author_name
'Fu, Wei'
'Simon, Martin'
'Golz, Christopher'
'Alcarazo, Manuel'
_publ_section_title
;
 Enantioselective synthesis and racemization dynamics of
 trithia[5]helicenes derived from the
 dithieno[2,3-b:3',2'-d]-thiophene unit.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              19172
_journal_page_last               19177
_journal_paper_doi               10.1039/d5sc06132f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C44 H28.001 Br2.024 O2 S3'
_chemical_formula_sum            'C44 H28 Br2.03 O2 S3'
_chemical_formula_weight         846.66
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-14
_audit_creation_method
;FinalCif V137 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-08-08 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                101.759(2)
_cell_angle_beta                 107.913(2)
_cell_angle_gamma                105.919(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8299(7)
_cell_length_b                   12.3531(10)
_cell_length_c                   13.5200(11)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.674
_cell_measurement_theta_min      2.808
_cell_volume                     1715.9(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-16 and APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            91379
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.682
_diffrn_reflns_theta_min         1.941
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.615
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.4538
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1402 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.4617.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       plate
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.072
_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     468
_refine_ls_number_reflns         9693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0287
_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)+(0.0361P)²+1.4947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8597
_reflns_number_total             9693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06132f2.cif
_cod_data_source_block           mo_2318_cg_0m
_cod_depositor_comments
'Adding full bibliography for 1575851--1575858.cif.'
_cod_database_code               1575856
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C15(H15), C16(H16), C18(H18), C19(H19),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35),
  C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2018/3
_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   0.451
_shelx_estimated_absorpt_t_max   0.842
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
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 0.82870(2) 0.60871(2) 0.90535(2) 0.02124(5) Uani 1 1 d . . . . .
Br2 Br 0.21323(2) 0.44752(2) 0.36500(2) 0.02212(5) Uani 1 1 d . . . . .
S1 S 0.36476(4) 0.12310(4) 0.76271(4) 0.02173(9) Uani 1 1 d . . . . .
S2 S 0.10485(4) 0.13774(4) 0.72495(4) 0.02814(10) Uani 1 1 d . . . . .
S3 S 0.14727(4) 0.54689(4) 0.82009(4) 0.02251(9) Uani 1 1 d . . . . .
O1 O 0.45076(14) 0.08835(13) 0.44302(14) 0.0330(3) Uani 1 1 d . . . . .
O2 O 0.44345(15) 0.87609(12) 0.85204(12) 0.0287(3) Uani 1 1 d . . . . .
C1 C 0.68812(16) 0.46068(15) 0.84717(13) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.56761(16) 0.46282(14) 0.82874(13) 0.0164(3) Uani 1 1 d . . . . .
C3 C 0.54278(16) 0.57598(15) 0.84134(13) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.49786(16) 0.61626(15) 0.92020(14) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.489000 0.573702 0.970193 0.022 Uiso 1 1 calc R U . . .
C5 C 0.46565(17) 0.71696(15) 0.92778(14) 0.0203(3) Uani 1 1 d . . . . .
H5 H 0.435013 0.742578 0.982090 0.024 Uiso 1 1 calc R U . . .
C6 C 0.47885(18) 0.77980(15) 0.85478(15) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.53071(18) 0.74541(16) 0.77947(15) 0.0220(3) Uani 1 1 d . . . . .
H7 H 0.544552 0.790953 0.732645 0.026 Uiso 1 1 calc R U . . .
C8 C 0.56200(17) 0.64488(15) 0.77303(14) 0.0197(3) Uani 1 1 d . . . . .
H8 H 0.597152 0.622025 0.721401 0.024 Uiso 1 1 calc R U . . .
C9 C 0.46578(15) 0.34996(15) 0.79766(13) 0.0162(3) Uani 1 1 d . . . . .
C10 C 0.33111(16) 0.32419(15) 0.77683(14) 0.0177(3) Uani 1 1 d . . . . .
C11 C 0.26228(16) 0.40730(15) 0.76778(14) 0.0176(3) Uani 1 1 d . . . . .
C12 C 0.23512(15) 0.46018(15) 0.68097(13) 0.0164(3) Uani 1 1 d . . . . .
C13 C 0.25240(15) 0.43346(14) 0.57909(13) 0.0170(3) Uani 1 1 d . . . . .
C14 C 0.30739(16) 0.34270(15) 0.54902(13) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.42843(16) 0.37792(15) 0.54623(14) 0.0193(3) Uani 1 1 d . . . . .
H15 H 0.476573 0.460191 0.567504 0.023 Uiso 1 1 calc R U . . .
C16 C 0.48095(17) 0.29613(16) 0.51317(15) 0.0222(3) Uani 1 1 d . . . . .
H16 H 0.564315 0.322351 0.513159 0.027 Uiso 1 1 calc R U . . .
C17 C 0.41043(18) 0.17633(16) 0.48038(16) 0.0232(3) Uani 1 1 d . . . . .
C18 C 0.28940(17) 0.13881(16) 0.48422(16) 0.0247(4) Uani 1 1 d . . . . .
H18 H 0.241746 0.056475 0.463369 0.030 Uiso 1.00(5) 1 calc R U . A 2
C19 C 0.23876(16) 0.22125(15) 0.51832(15) 0.0206(3) Uani 1 1 d . . . . .
H19 H 0.156623 0.194945 0.520844 0.025 Uiso 1 1 calc R U . . .
C20 C 0.21286(16) 0.49345(15) 0.50822(13) 0.0185(3) Uani 1 1 d . . . . .
C21 C 0.16522(16) 0.58625(15) 0.53284(14) 0.0197(3) Uani 1 1 d . . . . .
C22 C 0.14869(16) 0.61266(15) 0.63374(14) 0.0193(3) Uani 1 1 d . . . . .
C23 C 0.17781(16) 0.54227(15) 0.70226(14) 0.0184(3) Uani 1 1 d . . . . .
C24 C 0.10658(17) 0.70643(18) 0.66197(16) 0.0250(4) Uani 1 1 d . . . . .
H24 H 0.094294 0.723496 0.728823 0.030 Uiso 1 1 calc R U . . .
C25 C 0.08309(19) 0.77350(19) 0.59377(18) 0.0300(4) Uani 1 1 d . . . . .
H25 H 0.058525 0.838723 0.615191 0.036 Uiso 1 1 calc R U . . .
C26 C 0.09537(19) 0.74566(19) 0.49287(18) 0.0295(4) Uani 1 1 d . . . . .
H26 H 0.076694 0.790862 0.445208 0.035 Uiso 1 1 calc R U . . .
C27 C 0.13419(17) 0.65358(17) 0.46201(16) 0.0249(4) Uani 1 1 d . . . . .
H27 H 0.140342 0.634749 0.392596 0.030 Uiso 1 1 calc R U . . .
C28 C 0.21610(17) 0.44406(16) 0.84402(15) 0.0222(3) Uani 1 1 d . . . . .
H28 H 0.221483 0.415469 0.904792 0.027 Uiso 1 1 calc R U . . .
C29 C 0.26900(16) 0.20705(16) 0.76196(15) 0.0208(3) Uani 1 1 d . . . . .
C30 C 0.49503(16) 0.24741(15) 0.78994(14) 0.0178(3) Uani 1 1 d . . . . .
C31 C 0.61864(16) 0.24544(15) 0.80294(14) 0.0191(3) Uani 1 1 d . . . . .
C32 C 0.71816(16) 0.35568(16) 0.83143(14) 0.0192(3) Uani 1 1 d . . . . .
C33 C 0.84095(17) 0.35452(18) 0.84106(16) 0.0249(4) Uani 1 1 d . . . . .
H33 H 0.909370 0.427274 0.861238 0.030 Uiso 1 1 calc R U . . .
C34 C 0.86203(19) 0.24962(19) 0.82159(17) 0.0295(4) Uani 1 1 d . . . . .
H34 H 0.944108 0.250482 0.826351 0.035 Uiso 1 1 calc R U . . .
C35 C 0.7635(2) 0.14138(19) 0.79476(17) 0.0293(4) Uani 1 1 d . . . . .
H35 H 0.779370 0.069460 0.782166 0.035 Uiso 1 1 calc R U . . .
C36 C 0.64374(18) 0.13899(17) 0.78661(16) 0.0256(4) Uani 1 1 d . . . . .
H36 H 0.577781 0.065583 0.769959 0.031 Uiso 1 1 calc R U . . .
C37 C 0.09729(17) 0.05594(15) 0.81814(15) 0.0196(3) Uani 1 1 d . . . . .
C38 C -0.00563(18) -0.05048(17) 0.78006(16) 0.0252(4) Uani 1 1 d . . . . .
H38 H -0.067781 -0.075534 0.707718 0.030 Uiso 1 1 calc R U . . .
C39 C -0.0176(2) -0.11973(17) 0.84727(18) 0.0322(4) Uani 1 1 d . . . . .
H39 H -0.088696 -0.191709 0.821276 0.039 Uiso 1 1 calc R U . . .
C40 C 0.0740(2) -0.0848(2) 0.95291(19) 0.0366(5) Uani 1 1 d . . . . .
H40 H 0.067721 -0.134162 0.997928 0.044 Uiso 1 1 calc R U . . .
C41 C 0.1749(2) 0.0235(2) 0.99182(17) 0.0317(4) Uani 1 1 d . . . . .
H41 H 0.236538 0.048788 1.064430 0.038 Uiso 1 1 calc R U . . .
C42 C 0.18653(17) 0.09516(16) 0.92547(16) 0.0237(4) Uani 1 1 d . . . . .
H42 H 0.254334 0.169774 0.952951 0.028 Uiso 1 1 calc R U . . .
C43 C 0.5831(2) 0.1233(2) 0.45907(19) 0.0324(4) Uani 1 1 d . . . . .
H43A H 0.600665 0.174884 0.415105 0.049 Uiso 1 1 calc R U . . .
H43B H 0.602988 0.052581 0.436378 0.049 Uiso 1 1 calc R U . . .
H43C H 0.635866 0.166234 0.536670 0.049 Uiso 1 1 calc R U . . .
C44 C 0.3642(2) 0.89471(19) 0.91066(19) 0.0325(4) Uani 1 1 d . . . . .
H44A H 0.290376 0.821616 0.887461 0.049 Uiso 1 1 calc R U . . .
H44B H 0.335083 0.958679 0.895099 0.049 Uiso 1 1 calc R U . . .
H44C H 0.413187 0.916542 0.989441 0.049 Uiso 1 1 calc R U . . .
Br3 Br 0.1895(8) -0.0072(7) 0.4663(7) 0.028(3) Uiso 0.0244(11) 1 d . . . B 1
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'
Br Br -0.2901 2.4595 '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
C30 S1 C29 91.14(8) . . ?
C29 S2 C37 103.09(8) . . ?
C28 S3 C23 91.07(8) . . ?
C17 O1 C43 116.65(15) . . ?
C6 O2 C44 116.28(15) . . ?
C2 C1 Br1 118.37(13) . . ?
C2 C1 C32 124.97(15) . . ?
C32 C1 Br1 116.59(12) . . ?
C1 C2 C3 121.80(15) . . ?
C1 C2 C9 116.90(15) . . ?
C9 C2 C3 121.30(15) . . ?
C4 C3 C2 121.26(15) . . ?
C4 C3 C8 117.55(16) . . ?
C8 C3 C2 121.18(15) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 121.91(16) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.22(16) . . ?
C6 C5 H5 120.4 . . ?
O2 C6 C5 123.50(16) . . ?
O2 C6 C7 116.58(16) . . ?
C5 C6 C7 119.92(16) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.93(16) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.27(16) . . ?
C7 C8 H8 119.4 . . ?
C2 C9 C10 129.67(15) . . ?
C30 C9 C2 118.84(15) . . ?
C30 C9 C10 111.41(14) . . ?
C9 C10 C11 127.22(15) . . ?
C29 C10 C9 111.49(15) . . ?
C29 C10 C11 121.26(15) . . ?
C12 C11 C10 126.31(14) . . ?
C28 C11 C10 122.22(15) . . ?
C28 C11 C12 111.46(15) . . ?
C13 C12 C11 128.92(15) . . ?
C23 C12 C11 111.48(14) . . ?
C23 C12 C13 119.49(15) . . ?
C12 C13 C14 122.21(15) . . ?
C20 C13 C12 117.10(15) . . ?
C20 C13 C14 120.68(15) . . ?
C15 C14 C13 119.93(15) . . ?
C15 C14 C19 118.05(16) . . ?
C19 C14 C13 121.96(15) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.94(16) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.25(16) . . ?
C17 C16 H16 120.4 . . ?
O1 C17 C16 124.24(17) . . ?
O1 C17 C18 115.94(16) . . ?
C16 C17 C18 119.82(17) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 Br3 128.8(3) . . ?
C19 C18 C17 120.29(17) . . ?
C19 C18 H18 119.9 . . ?
C19 C18 Br3 110.5(3) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.62(16) . . ?
C18 C19 H19 119.7 . . ?
C13 C20 Br2 118.85(13) . . ?
C13 C20 C21 124.30(15) . . ?
C21 C20 Br2 116.79(12) . . ?
C22 C21 C20 118.26(15) . . ?
C27 C21 C20 123.48(16) . . ?
C27 C21 C22 118.26(16) . . ?
C21 C22 C23 117.21(15) . . ?
C24 C22 C21 119.48(16) . . ?
C24 C22 C23 123.30(16) . . ?
C12 C23 S3 111.96(13) . . ?
C12 C23 C22 123.03(15) . . ?
C22 C23 S3 125.02(13) . . ?
C22 C24 H24 119.6 . . ?
C25 C24 C22 120.75(18) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.02(18) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.68(18) . . ?
C27 C26 H26 119.7 . . ?
C21 C27 H27 119.6 . . ?
C26 C27 C21 120.71(18) . . ?
C26 C27 H27 119.6 . . ?
S3 C28 H28 123.1 . . ?
C11 C28 S3 113.84(14) . . ?
C11 C28 H28 123.1 . . ?
S1 C29 S2 120.20(10) . . ?
C10 C29 S1 113.30(13) . . ?
C10 C29 S2 125.84(14) . . ?
C9 C30 S1 112.50(13) . . ?
C9 C30 C31 123.66(15) . . ?
C31 C30 S1 123.84(13) . . ?
C32 C31 C30 117.47(15) . . ?
C36 C31 C30 122.57(16) . . ?
C36 C31 C32 119.95(16) . . ?
C31 C32 C1 117.86(15) . . ?
C31 C32 C33 118.01(16) . . ?
C33 C32 C1 124.13(16) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.94(18) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.60(18) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.18(18) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.28(18) . . ?
C35 C36 H36 119.9 . . ?
C38 C37 S2 116.64(14) . . ?
C38 C37 C42 120.21(17) . . ?
C42 C37 S2 123.13(13) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.11(18) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.45(18) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.23(19) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.76(19) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 120.4 . . ?
C41 C42 C37 119.14(17) . . ?
C41 C42 H42 120.4 . . ?
O1 C43 H43A 109.5 . . ?
O1 C43 H43B 109.5 . . ?
O1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
Br1 C1 1.9155(17) . ?
Br2 C20 1.9053(17) . ?
S1 C29 1.7323(18) . ?
S1 C30 1.7295(17) . ?
S2 C29 1.7521(18) . ?
S2 C37 1.7763(18) . ?
S3 C23 1.7321(17) . ?
S3 C28 1.7187(19) . ?
O1 C17 1.369(2) . ?
O1 C43 1.438(2) . ?
O2 C6 1.369(2) . ?
O2 C44 1.435(3) . ?
C1 C2 1.378(2) . ?
C1 C32 1.429(2) . ?
C2 C3 1.493(2) . ?
C2 C9 1.449(2) . ?
C3 C4 1.394(2) . ?
C3 C8 1.404(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(2) . ?
C6 C7 1.394(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.459(2) . ?
C9 C30 1.394(2) . ?
C10 C11 1.477(2) . ?
C10 C29 1.372(2) . ?
C11 C12 1.450(2) . ?
C11 C28 1.363(2) . ?
C12 C13 1.440(2) . ?
C12 C23 1.396(2) . ?
C13 C14 1.491(2) . ?
C13 C20 1.375(2) . ?
C14 C15 1.392(2) . ?
C14 C19 1.397(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 C18 1.400(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C18 Br3 1.785(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.434(2) . ?
C21 C22 1.422(2) . ?
C21 C27 1.421(2) . ?
C22 C23 1.425(2) . ?
C22 C24 1.410(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 C31 1.426(2) . ?
C31 C32 1.420(2) . ?
C31 C36 1.415(2) . ?
C32 C33 1.422(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(2) . ?
C37 C42 1.395(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(3) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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
Br1 C1 C2 C3 6.7(2) . . . . ?
Br1 C1 C2 C9 -172.60(11) . . . . ?
Br1 C1 C32 C31 171.47(12) . . . . ?
Br1 C1 C32 C33 -9.4(2) . . . . ?
Br2 C20 C21 C22 172.31(12) . . . . ?
Br2 C20 C21 C27 -8.0(2) . . . . ?
S1 C30 C31 C32 -176.40(13) . . . . ?
S1 C30 C31 C36 4.8(2) . . . . ?
S2 C37 C38 C39 179.37(16) . . . . ?
S2 C37 C42 C41 -178.24(15) . . . . ?
O1 C17 C18 C19 -178.41(18) . . . . ?
O1 C17 C18 Br3 10.1(4) . . . . ?
O2 C6 C7 C8 -176.31(17) . . . . ?
C1 C2 C3 C4 -116.55(19) . . . . ?
C1 C2 C3 C8 64.4(2) . . . . ?
C1 C2 C9 C10 177.57(16) . . . . ?
C1 C2 C9 C30 1.0(2) . . . . ?
C1 C32 C33 C34 -178.07(18) . . . . ?
C2 C1 C32 C31 -5.2(3) . . . . ?
C2 C1 C32 C33 173.90(17) . . . . ?
C2 C3 C4 C5 -175.32(16) . . . . ?
C2 C3 C8 C7 175.47(16) . . . . ?
C2 C9 C10 C11 9.2(3) . . . . ?
C2 C9 C10 C29 -172.82(16) . . . . ?
C2 C9 C30 S1 175.19(12) . . . . ?
C2 C9 C30 C31 -4.9(2) . . . . ?
C3 C2 C9 C10 -1.7(3) . . . . ?
C3 C2 C9 C30 -178.31(15) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C3 C8 C7 -3.6(3) . . . . ?
C4 C5 C6 O2 176.46(17) . . . . ?
C4 C5 C6 C7 -3.7(3) . . . . ?
C5 C6 C7 C8 3.8(3) . . . . ?
C6 C7 C8 C3 -0.1(3) . . . . ?
C8 C3 C4 C5 3.7(3) . . . . ?
C9 C2 C3 C4 62.7(2) . . . . ?
C9 C2 C3 C8 -116.30(18) . . . . ?
C9 C10 C11 C12 68.1(2) . . . . ?
C9 C10 C11 C28 -111.7(2) . . . . ?
C9 C10 C29 S1 -4.22(19) . . . . ?
C9 C10 C29 S2 -174.86(13) . . . . ?
C9 C30 C31 C32 3.7(3) . . . . ?
C9 C30 C31 C36 -175.11(17) . . . . ?
C10 C9 C30 S1 -1.97(18) . . . . ?
C10 C9 C30 C31 177.94(15) . . . . ?
C10 C11 C12 C13 9.1(3) . . . . ?
C10 C11 C12 C23 -175.01(16) . . . . ?
C10 C11 C28 S3 176.61(13) . . . . ?
C11 C10 C29 S1 173.88(13) . . . . ?
C11 C10 C29 S2 3.2(3) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C11 C12 C13 C20 176.93(16) . . . . ?
C11 C12 C23 S3 -4.29(18) . . . . ?
C11 C12 C23 C22 175.82(15) . . . . ?
C12 C11 C28 S3 -3.2(2) . . . . ?
C12 C13 C14 C15 -109.96(19) . . . . ?
C12 C13 C14 C19 73.0(2) . . . . ?
C12 C13 C20 Br2 -172.10(12) . . . . ?
C12 C13 C20 C21 5.0(2) . . . . ?
C13 C12 C23 S3 172.07(12) . . . . ?
C13 C12 C23 C22 -7.8(3) . . . . ?
C13 C14 C15 C16 -176.62(16) . . . . ?
C13 C14 C19 C18 175.94(17) . . . . ?
C13 C20 C21 C22 -4.8(3) . . . . ?
C13 C20 C21 C27 174.88(17) . . . . ?
C14 C13 C20 Br2 6.3(2) . . . . ?
C14 C13 C20 C21 -176.58(15) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C15 C14 C19 C18 -1.2(3) . . . . ?
C15 C16 C17 O1 177.81(18) . . . . ?
C15 C16 C17 C18 -2.1(3) . . . . ?
C16 C17 C18 C19 1.5(3) . . . . ?
C16 C17 C18 Br3 -169.9(4) . . . . ?
C17 C18 C19 C14 0.2(3) . . . . ?
C19 C14 C15 C16 0.6(3) . . . . ?
C20 C13 C14 C15 71.7(2) . . . . ?
C20 C13 C14 C19 -105.4(2) . . . . ?
C20 C21 C22 C23 -1.6(2) . . . . ?
C20 C21 C22 C24 177.62(16) . . . . ?
C20 C21 C27 C26 -176.49(17) . . . . ?
C21 C22 C23 S3 -172.02(13) . . . . ?
C21 C22 C23 C12 7.9(2) . . . . ?
C21 C22 C24 C25 -0.9(3) . . . . ?
C22 C21 C27 C26 3.2(3) . . . . ?
C22 C24 C25 C26 2.9(3) . . . . ?
C23 S3 C28 C11 0.65(15) . . . . ?
C23 C12 C13 C14 -177.13(15) . . . . ?
C23 C12 C13 C20 1.3(2) . . . . ?
C23 C22 C24 C25 178.26(18) . . . . ?
C24 C22 C23 S3 8.8(3) . . . . ?
C24 C22 C23 C12 -171.32(17) . . . . ?
C24 C25 C26 C27 -1.8(3) . . . . ?
C25 C26 C27 C21 -1.3(3) . . . . ?
C27 C21 C22 C23 178.68(16) . . . . ?
C27 C21 C22 C24 -2.1(2) . . . . ?
C28 S3 C23 C12 2.17(14) . . . . ?
C28 S3 C23 C22 -177.94(16) . . . . ?
C28 C11 C12 C13 -171.16(16) . . . . ?
C28 C11 C12 C23 4.8(2) . . . . ?
C29 S1 C30 C9 -0.29(14) . . . . ?
C29 S1 C30 C31 179.79(15) . . . . ?
C29 S2 C37 C38 -147.74(15) . . . . ?
C29 S2 C37 C42 33.84(17) . . . . ?
C29 C10 C11 C12 -109.7(2) . . . . ?
C29 C10 C11 C28 70.5(2) . . . . ?
C30 S1 C29 S2 173.90(12) . . . . ?
C30 S1 C29 C10 2.67(15) . . . . ?
C30 C9 C10 C11 -174.01(16) . . . . ?
C30 C9 C10 C29 3.9(2) . . . . ?
C30 C31 C32 C1 1.2(2) . . . . ?
C30 C31 C32 C33 -177.95(16) . . . . ?
C30 C31 C36 C35 176.68(18) . . . . ?
C31 C32 C33 C34 1.1(3) . . . . ?
C32 C1 C2 C3 -176.64(15) . . . . ?
C32 C1 C2 C9 4.0(2) . . . . ?
C32 C31 C36 C35 -2.1(3) . . . . ?
C32 C33 C34 C35 -1.8(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C34 C35 C36 C31 1.4(3) . . . . ?
C36 C31 C32 C1 -179.93(16) . . . . ?
C36 C31 C32 C33 0.9(3) . . . . ?
C37 S2 C29 S1 56.54(13) . . . . ?
C37 S2 C29 C10 -133.40(16) . . . . ?
C37 C38 C39 C40 -1.0(3) . . . . ?
C38 C37 C42 C41 3.4(3) . . . . ?
C38 C39 C40 C41 2.8(4) . . . . ?
C39 C40 C41 C42 -1.5(4) . . . . ?
C40 C41 C42 C37 -1.5(3) . . . . ?
C42 C37 C38 C39 -2.2(3) . . . . ?
C43 O1 C17 C16 12.3(3) . . . . ?
C43 O1 C17 C18 -167.78(18) . . . . ?
C44 O2 C6 C5 -14.0(3) . . . . ?
C44 O2 C6 C7 166.07(17) . . . . ?
Br3 C18 C19 C14 173.1(3) . . . . ?
