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#$Date: 2025-09-24 01:46:46 +0300 (Wed, 24 Sep 2025) $
#$Revision: 302229 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/58/1575855.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_1575855
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_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06132F
_journal_year                    2025
_chemical_formula_moiety         'C38 H22.53 Br2.039 O2 S3'
_chemical_formula_sum            'C38 H22 Br2 O2 S3'
_chemical_formula_weight         766.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-20
_audit_creation_method
;FinalCif V131 by Daniel Kratzert, Freiburg 2023, 
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                90
_cell_angle_beta                 100.9780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9156(4)
_cell_length_b                   25.9710(14)
_cell_length_c                   13.2783(7)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      32.567
_cell_measurement_theta_min      2.213
_cell_volume                     3018.3(3)
_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 0.988
_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  0.0457
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            105396
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.626
_diffrn_reflns_theta_min         2.214
_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    2.930
_exptl_absorpt_correction_T_max  0.8647
_exptl_absorpt_correction_T_min  0.5429
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.6278.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_recrystallization_method
'from a mixture of ethyl acetate and hexane.'
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.165
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         10903
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0293
_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)+(0.0365P)²+2.4342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9690
_reflns_number_total             10903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06132f2.cif
_cod_data_source_block           mo_2191_cg_0m
_cod_database_code               1575855
_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. Restrained distances
 O1A-C34 \\sim O1B-C34
 with sigma of 0.02
 O1A-C37A \\sim O1B-C37B
 with sigma of 0.02
 C37A-H37A \\sim C37B-H37A
 with sigma of 0.02
 C37A-H37B \\sim C37B-H37B
 with sigma of 0.02
 C37A-H37C \\sim C37B-H37C
 with sigma of 0.02
 O1A-H37A \\sim O1B-H37A
 with sigma of 0.04
 O1A-H37B \\sim O1B-H37B
 with sigma of 0.04
 O1A-H37C \\sim O1B-H37C
 with sigma of 0.04
 C34-C37A \\sim C34-C37B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C34, O1B, C37B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C34, O1A, C37A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(O1B)=1-FVAR(1)
 Sof(O1A)=Sof(C37A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C20(H20),
 C21(H21), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35),
  C36(H36)
5.b Idealised Me refined as rotating group:
 C37A(H37A,H37B,H37C), C38(H38A,H38B,H38C), C37B(H37D,H37E,H37F)
;
_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   0.472
_shelx_estimated_absorpt_t_max   0.643
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Br1 Br 0.73388(2) 0.76315(2) 0.50132(2) 0.02548(4) Uani 1 1 d . . . . .
Br2 Br 0.26779(2) 0.60264(2) 0.12354(2) 0.01857(4) Uani 1 1 d . . . . .
S1 S 1.13061(4) 0.55985(2) 0.54908(3) 0.01607(6) Uani 1 1 d . . . . .
S2 S 1.13206(4) 0.51224(2) 0.33158(3) 0.01707(7) Uani 1 1 d . . . . .
S3 S 0.92770(4) 0.51523(2) 0.11288(3) 0.01747(7) Uani 1 1 d . . . . .
O1A O 0.7929(4) 0.73083(14) 0.0188(2) 0.0270(7) Uani 0.82(2) 1 d D . P A 1
O2 O 0.49085(15) 0.61194(5) 0.61363(9) 0.0269(2) Uani 1 1 d . . . B 1
C1 C 0.81546(17) 0.69534(6) 0.51652(11) 0.0171(2) Uani 1 1 d . . . . .
C2 C 0.83710(16) 0.66786(5) 0.43146(11) 0.0148(2) Uani 1 1 d . . . . .
C3 C 0.91040(15) 0.61842(5) 0.45119(10) 0.0135(2) Uani 1 1 d . . . . .
C4 C 0.93758(15) 0.57985(5) 0.37870(10) 0.0134(2) Uani 1 1 d . . . . .
C5 C 0.87470(15) 0.56403(5) 0.27528(10) 0.0138(2) Uani 1 1 d . . . . .
C6 C 0.73651(15) 0.57044(5) 0.19748(10) 0.0138(2) Uani 1 1 d . . . . .
C7 C 0.75771(15) 0.54972(5) 0.10451(11) 0.0152(2) Uani 1 1 d . . . . .
C8 C 0.64899(16) 0.55397(6) 0.01225(11) 0.0160(2) Uani 1 1 d . . . . .
C9 C 0.50539(16) 0.57629(6) 0.01786(11) 0.0159(2) Uani 1 1 d . . . . .
C10 C 0.39693(17) 0.58114(7) -0.07473(12) 0.0212(3) Uani 1 1 d . . . . .
H10 H 0.300207 0.596180 -0.073344 0.025 Uiso 1 1 calc R U . . .
C11 C 0.42932(19) 0.56448(7) -0.16634(12) 0.0248(3) Uani 1 1 d . . . . .
H11 H 0.354604 0.568097 -0.227306 0.030 Uiso 1 1 calc R U . . .
C12 C 0.57116(19) 0.54219(7) -0.17133(12) 0.0244(3) Uani 1 1 d . . . . .
H12 H 0.592243 0.530755 -0.235161 0.029 Uiso 1 1 calc R U . . .
C13 C 0.67909(17) 0.53704(6) -0.08327(11) 0.0207(3) Uani 1 1 d . . . . .
H13 H 0.775137 0.521945 -0.086446 0.025 Uiso 1 1 calc R U . . .
C14 C 0.47675(15) 0.58946(5) 0.11743(11) 0.0150(2) Uani 1 1 d . . . . .
C15 C 0.58515(15) 0.58726(5) 0.20687(10) 0.0139(2) Uani 1 1 d . . . . .
C16 C 0.54799(16) 0.59407(5) 0.31071(10) 0.0149(2) Uani 1 1 d . . . . .
C17 C 0.46805(17) 0.63650(6) 0.33783(11) 0.0179(3) Uani 1 1 d . . . . .
H17 H 0.428839 0.661172 0.286756 0.022 Uiso 1 1 calc R U . . .
C18 C 0.44404(18) 0.64375(6) 0.43755(12) 0.0206(3) Uani 1 1 d . . . . .
H18 H 0.390401 0.673194 0.454186 0.025 Uiso 1 1 calc R U . C 1
C19 C 0.49952(18) 0.60737(6) 0.51266(11) 0.0200(3) Uani 1 1 d . . . B 1
C20 C 0.57022(17) 0.56294(6) 0.48590(11) 0.0194(3) Uani 1 1 d . . . . .
H20 H 0.601907 0.536978 0.535820 0.023 Uiso 1 1 calc R U . B 1
C21 C 0.59452(16) 0.55650(6) 0.38624(11) 0.0167(2) Uani 1 1 d . . . . .
H21 H 0.643475 0.526147 0.368979 0.020 Uiso 1 1 calc R U . . .
C22 C 0.97653(15) 0.53129(6) 0.24019(10) 0.0153(2) Uani 1 1 d . . . . .
C23 C 1.06533(16) 0.55083(5) 0.41946(10) 0.0148(2) Uani 1 1 d . . . . .
C24 C 0.99323(16) 0.60770(5) 0.54900(11) 0.0148(2) Uani 1 1 d . . . . .
C25 C 0.96637(16) 0.63451(6) 0.63691(11) 0.0166(2) Uani 1 1 d . . . . .
C26 C 0.86752(17) 0.67792(6) 0.62033(11) 0.0177(2) Uani 1 1 d . . . . .
C27 C 0.83426(19) 0.70353(7) 0.70783(12) 0.0241(3) Uani 1 1 d . . . . .
H27 H 0.768807 0.732710 0.699032 0.029 Uiso 1 1 calc R U . . .
C28 C 0.8956(2) 0.68669(8) 0.80549(13) 0.0289(4) Uani 1 1 d . . . . .
H28 H 0.871992 0.704438 0.863074 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9923(2) 0.64371(8) 0.82076(12) 0.0276(3) Uani 1 1 d . . . . .
H29 H 1.033137 0.632242 0.888359 0.033 Uiso 1 1 calc R U . . .
C30 C 1.02782(18) 0.61818(7) 0.73773(11) 0.0217(3) Uani 1 1 d . . . . .
H30 H 1.094337 0.589299 0.748275 0.026 Uiso 1 1 calc R U . . .
C31 C 0.81962(17) 0.68806(5) 0.32458(11) 0.0159(2) Uani 1 1 d . . . . .
C32 C 0.93923(17) 0.67959(6) 0.27090(11) 0.0175(2) Uani 1 1 d . . . . .
H32 H 1.029964 0.663184 0.305112 0.021 Uiso 1 1 calc R U . . .
C33 C 0.92831(18) 0.69449(6) 0.16980(12) 0.0207(3) Uani 1 1 d . . . . .
H33 H 1.010922 0.688568 0.135433 0.025 Uiso 1 1 calc R U . D 1
C34 C 0.7954(2) 0.71822(7) 0.11873(12) 0.0236(3) Uani 1 1 d D . . . .
C35 C 0.67835(19) 0.72927(6) 0.17100(13) 0.0231(3) Uani 1 1 d . . . . .
H35 H 0.589111 0.746619 0.137065 0.028 Uiso 1 1 calc R U . . .
C36 C 0.69236(18) 0.71482(6) 0.27331(12) 0.0191(3) Uani 1 1 d . . . . .
H36 H 0.613112 0.723428 0.309075 0.023 Uiso 1 1 calc R U . . .
C37A C 0.6510(4) 0.7491(2) -0.0387(3) 0.0347(10) Uani 0.82(2) 1 d D . P A 1
H37A H 0.658665 0.752389 -0.111118 0.052 Uiso 1 1 calc R U . A 1
H37B H 0.627381 0.782749 -0.012287 0.052 Uiso 1 1 calc R U . A 1
H37C H 0.569627 0.724641 -0.032305 0.052 Uiso 1 1 calc R U . A 1
C38 C 0.4327(2) 0.65933(8) 0.64507(14) 0.0325(4) Uani 1 1 d . . . B 1
H38A H 0.324835 0.662862 0.612801 0.049 Uiso 1 1 calc R U . B 1
H38B H 0.490936 0.688119 0.624141 0.049 Uiso 1 1 calc R U . B 1
H38C H 0.442547 0.659533 0.719847 0.049 Uiso 1 1 calc R U . B 1
Br0A Br 0.3260(13) 0.6857(4) 0.4762(9) 0.019(4) Uiso 0.0127(9) 1 d . . . B 3
Br0C Br 0.9925(13) 0.6894(4) 0.0906(9) 0.028(4) Uiso 0.0156(10) 1 d . . . E 3
Br0B Br 0.6045(17) 0.5431(6) 0.5707(11) 0.022(5) Uiso 0.0108(9) 1 d . . . B 3
C37B C 0.622(3) 0.7259(19) -0.0492(13) 0.054(8) Uani 0.18(2) 1 d D . P A 2
H37D H 0.625478 0.723503 -0.122432 0.082 Uiso 0.18(2) 1 calc R U P A 2
H37E H 0.584726 0.759951 -0.034250 0.082 Uiso 0.18(2) 1 calc R U P A 2
H37F H 0.553874 0.699318 -0.031286 0.082 Uiso 0.18(2) 1 calc R U P A 2
O1B O 0.773(3) 0.718(2) 0.0099(10) 0.074(9) Uani 0.18(2) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C23 S1 C24 89.58(7) . . ?
C23 S2 C22 88.56(7) . . ?
C22 S3 C7 89.56(7) . . ?
C34 O1A C37A 116.7(3) . . ?
C19 O2 C38 117.03(14) . . ?
C2 C1 Br1 120.15(11) . . ?
C2 C1 C26 123.41(13) . . ?
C26 C1 Br1 116.06(10) . . ?
C1 C2 C3 116.15(12) . . ?
C1 C2 C31 126.20(13) . . ?
C3 C2 C31 116.57(12) . . ?
C4 C3 C2 128.72(12) . . ?
C24 C3 C2 119.23(12) . . ?
C24 C3 C4 110.90(12) . . ?
C5 C4 C3 138.62(13) . . ?
C23 C4 C3 110.30(12) . . ?
C23 C4 C5 111.01(12) . . ?
C4 C5 C6 139.93(12) . . ?
C22 C5 C4 109.52(12) . . ?
C22 C5 C6 110.52(12) . . ?
C7 C6 C5 110.17(12) . . ?
C7 C6 C15 118.67(12) . . ?
C15 C6 C5 130.51(12) . . ?
C6 C7 S3 113.88(10) . . ?
C6 C7 C8 123.47(12) . . ?
C8 C7 S3 122.59(11) . . ?
C7 C8 C9 117.54(12) . . ?
C7 C8 C13 122.43(13) . . ?
C13 C8 C9 120.02(13) . . ?
C8 C9 C14 117.77(12) . . ?
C10 C9 C8 117.63(13) . . ?
C10 C9 C14 124.49(13) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.11(14) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.02(14) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.46(14) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.76(14) . . ?
C12 C13 H13 119.6 . . ?
C9 C14 Br2 115.33(10) . . ?
C15 C14 Br2 119.92(10) . . ?
C15 C14 C9 124.32(13) . . ?
C6 C15 C16 119.45(12) . . ?
C14 C15 C6 116.72(12) . . ?
C14 C15 C16 123.25(12) . . ?
C17 C16 C15 123.17(13) . . ?
C17 C16 C21 117.39(13) . . ?
C21 C16 C15 119.43(12) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.00(14) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.35(14) . . ?
C17 C18 Br0A 127.1(4) . . ?
C19 C18 H18 120.3 . . ?
O2 C19 C18 124.45(15) . . ?
O2 C19 C20 115.87(14) . . ?
C20 C19 C18 119.67(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.15(14) . . ?
C21 C20 H20 119.9 . . ?
Br0B C20 C21 140.2(7) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.17(14) . . ?
C20 C21 H21 119.4 . . ?
S3 C22 S2 129.82(8) . . ?
C5 C22 S2 115.31(10) . . ?
C5 C22 S3 114.86(10) . . ?
S1 C23 S2 131.20(8) . . ?
C4 C23 S1 114.31(10) . . ?
C4 C23 S2 114.49(10) . . ?
C3 C24 S1 112.95(10) . . ?
C3 C24 C25 121.75(13) . . ?
C25 C24 S1 125.30(11) . . ?
C24 C25 C26 117.30(13) . . ?
C30 C25 C24 122.50(14) . . ?
C30 C25 C26 120.13(13) . . ?
C25 C26 C1 118.31(13) . . ?
C27 C26 C1 123.83(14) . . ?
C27 C26 C25 117.72(14) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.95(16) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.76(15) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.84(15) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.59(16) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C2 118.31(13) . . ?
C36 C31 C2 124.60(13) . . ?
C36 C31 C32 117.10(13) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.85(14) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.54(14) . . ?
C34 C33 H33 120.2 . . ?
Br0C C33 C32 143.1(5) . . ?
Br0C C33 C34 96.7(5) . . ?
O1A C34 C33 115.81(19) . . ?
O1A C34 C35 124.2(2) . . ?
C33 C34 O1B 116.0(9) . . ?
C35 C34 C33 119.93(14) . . ?
C35 C34 O1B 122.3(10) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.71(14) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.67(14) . . ?
C35 C36 H36 119.2 . . ?
O1A C37A H37A 109.5 . . ?
O1A C37A H37B 109.5 . . ?
O1A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
O1B C37B H37D 109.5 . . ?
O1B C37B H37E 109.5 . . ?
O1B C37B H37F 109.5 . . ?
C34 O1B C37B 119.5(16) . . ?
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 1.9016(14) . ?
Br2 C14 1.9110(14) . ?
S1 C23 1.7246(14) . ?
S1 C24 1.7447(14) . ?
S2 C22 1.7318(14) . ?
S2 C23 1.7276(14) . ?
S3 C7 1.7456(14) . ?
S3 C22 1.7148(14) . ?
O1A C34 1.363(3) . ?
O1A C37A 1.429(3) . ?
O2 C19 1.3628(18) . ?
O2 C38 1.428(2) . ?
C1 C2 1.3803(19) . ?
C1 C26 1.441(2) . ?
C2 C3 1.4420(19) . ?
C2 C31 1.4931(19) . ?
C3 C4 1.4413(18) . ?
C3 C24 1.3944(19) . ?
C4 C5 1.4407(18) . ?
C4 C23 1.3868(19) . ?
C5 C6 1.4588(19) . ?
C5 C22 1.3876(18) . ?
C6 C7 1.3921(19) . ?
C6 C15 1.4462(18) . ?
C7 C8 1.4144(19) . ?
C8 C9 1.420(2) . ?
C8 C13 1.415(2) . ?
C9 C10 1.418(2) . ?
C9 C14 1.4349(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3822(19) . ?
C15 C16 1.4887(19) . ?
C16 C17 1.396(2) . ?
C16 C21 1.404(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(2) . ?
C18 Br0A 1.663(12) . ?
C19 C20 1.393(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(2) . ?
C20 Br0B 1.223(15) . ?
C21 H21 0.9500 . ?
C24 C25 1.4181(19) . ?
C25 C26 1.422(2) . ?
C25 C30 1.412(2) . ?
C26 C27 1.418(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.401(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.408(2) . ?
C31 C36 1.393(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(2) . ?
C33 Br0C 1.296(12) . ?
C34 C35 1.389(2) . ?
C34 O1B 1.421(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(2) . ?
C36 H36 0.9500 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C37B O1B 1.435(15) . ?
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 175.35(10) . . . . ?
Br1 C1 C2 C31 7.7(2) . . . . ?
Br1 C1 C26 C25 -162.82(11) . . . . ?
Br1 C1 C26 C27 12.8(2) . . . . ?
Br2 C14 C15 C6 172.02(10) . . . . ?
Br2 C14 C15 C16 0.79(19) . . . . ?
S1 C24 C25 C26 169.91(11) . . . . ?
S1 C24 C25 C30 -13.1(2) . . . . ?
S3 C7 C8 C9 170.78(11) . . . . ?
S3 C7 C8 C13 -9.3(2) . . . . ?
O1A C34 C35 C36 -179.8(2) . . . . ?
O2 C19 C20 C21 -175.33(14) . . . . ?
C1 C2 C3 C4 174.87(14) . . . . ?
C1 C2 C3 C24 -18.58(19) . . . . ?
C1 C2 C31 C32 129.53(16) . . . . ?
C1 C2 C31 C36 -50.7(2) . . . . ?
C1 C26 C27 C28 -175.86(16) . . . . ?
C2 C1 C26 C25 10.1(2) . . . . ?
C2 C1 C26 C27 -174.21(15) . . . . ?
C2 C3 C4 C5 -24.5(3) . . . . ?
C2 C3 C4 C23 152.29(14) . . . . ?
C2 C3 C24 S1 -156.65(11) . . . . ?
C2 C3 C24 C25 22.4(2) . . . . ?
C2 C31 C32 C33 176.29(14) . . . . ?
C2 C31 C36 C35 -175.12(15) . . . . ?
C3 C2 C31 C32 -38.08(19) . . . . ?
C3 C2 C31 C36 141.74(14) . . . . ?
C3 C4 C5 C6 -16.8(3) . . . . ?
C3 C4 C5 C22 165.56(16) . . . . ?
C3 C4 C23 S1 12.00(15) . . . . ?
C3 C4 C23 S2 -167.65(10) . . . . ?
C3 C24 C25 C26 -9.0(2) . . . . ?
C3 C24 C25 C30 168.03(14) . . . . ?
C4 C3 C24 S1 12.15(15) . . . . ?
C4 C3 C24 C25 -168.85(13) . . . . ?
C4 C5 C6 C7 171.54(17) . . . . ?
C4 C5 C6 C15 -18.1(3) . . . . ?
C4 C5 C22 S2 8.10(16) . . . . ?
C4 C5 C22 S3 -172.64(10) . . . . ?
C5 C4 C23 S1 -170.25(10) . . . . ?
C5 C4 C23 S2 10.09(16) . . . . ?
C5 C6 C7 S3 8.41(15) . . . . ?
C5 C6 C7 C8 -174.36(13) . . . . ?
C5 C6 C15 C14 179.86(14) . . . . ?
C5 C6 C15 C16 -8.6(2) . . . . ?
C6 C5 C22 S2 -170.29(10) . . . . ?
C6 C5 C22 S3 8.98(16) . . . . ?
C6 C7 C8 C9 -6.2(2) . . . . ?
C6 C7 C8 C13 173.66(14) . . . . ?
C6 C15 C16 C17 135.75(15) . . . . ?
C6 C15 C16 C21 -44.21(19) . . . . ?
C7 S3 C22 S2 175.48(11) . . . . ?
C7 S3 C22 C5 -3.65(12) . . . . ?
C7 C6 C15 C14 -10.42(19) . . . . ?
C7 C6 C15 C16 161.16(13) . . . . ?
C7 C8 C9 C10 179.27(14) . . . . ?
C7 C8 C9 C14 -4.4(2) . . . . ?
C7 C8 C13 C12 -179.47(16) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C8 C9 C14 Br2 -164.82(11) . . . . ?
C8 C9 C14 C15 7.6(2) . . . . ?
C9 C8 C13 C12 0.4(2) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C9 C14 C15 C6 0.0(2) . . . . ?
C9 C14 C15 C16 -171.26(13) . . . . ?
C10 C9 C14 Br2 11.2(2) . . . . ?
C10 C9 C14 C15 -176.42(15) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C8 0.0(3) . . . . ?
C13 C8 C9 C10 -0.6(2) . . . . ?
C13 C8 C9 C14 175.69(14) . . . . ?
C14 C9 C10 C11 -175.54(16) . . . . ?
C14 C15 C16 C17 -53.2(2) . . . . ?
C14 C15 C16 C21 126.79(15) . . . . ?
C15 C6 C7 S3 -163.27(10) . . . . ?
C15 C6 C7 C8 14.0(2) . . . . ?
C15 C16 C17 C18 -175.41(14) . . . . ?
C15 C16 C21 C20 176.05(13) . . . . ?
C16 C17 C18 C19 -0.8(2) . . . . ?
C16 C17 C18 Br0A -167.9(5) . . . . ?
C17 C16 C21 C20 -3.9(2) . . . . ?
C17 C18 C19 O2 175.91(15) . . . . ?
C17 C18 C19 C20 -3.7(2) . . . . ?
C18 C19 C20 C21 4.3(2) . . . . ?
C19 C20 C21 C16 -0.4(2) . . . . ?
C21 C16 C17 C18 4.6(2) . . . . ?
C22 S2 C23 S1 175.74(12) . . . . ?
C22 S2 C23 C4 -4.68(11) . . . . ?
C22 S3 C7 C6 -3.01(12) . . . . ?
C22 S3 C7 C8 179.73(13) . . . . ?
C22 C5 C6 C7 -10.83(17) . . . . ?
C22 C5 C6 C15 159.57(14) . . . . ?
C23 S1 C24 C3 -4.65(11) . . . . ?
C23 S1 C24 C25 176.39(13) . . . . ?
C23 S2 C22 S3 178.64(12) . . . . ?
C23 S2 C22 C5 -2.23(12) . . . . ?
C23 C4 C5 C6 166.41(17) . . . . ?
C23 C4 C5 C22 -11.24(17) . . . . ?
C24 S1 C23 S2 175.12(11) . . . . ?
C24 S1 C23 C4 -4.46(11) . . . . ?
C24 C3 C4 C5 168.03(16) . . . . ?
C24 C3 C4 C23 -15.16(16) . . . . ?
C24 C25 C26 C1 -7.0(2) . . . . ?
C24 C25 C26 C27 177.11(14) . . . . ?
C24 C25 C30 C29 -176.49(15) . . . . ?
C25 C26 C27 C28 -0.2(2) . . . . ?
C26 C1 C2 C3 2.7(2) . . . . ?
C26 C1 C2 C31 -164.99(14) . . . . ?
C26 C25 C30 C29 0.4(2) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C29 C30 C25 -0.7(3) . . . . ?
C30 C25 C26 C1 175.95(14) . . . . ?
C30 C25 C26 C27 0.0(2) . . . . ?
C31 C2 C3 C4 -16.2(2) . . . . ?
C31 C2 C3 C24 150.30(13) . . . . ?
C31 C32 C33 C34 -0.5(2) . . . . ?
C31 C32 C33 Br0C -167.6(9) . . . . ?
C32 C31 C36 C35 4.7(2) . . . . ?
C32 C33 C34 O1A -178.8(2) . . . . ?
C32 C33 C34 C35 3.5(3) . . . . ?
C32 C33 C34 O1B -162(3) . . . . ?
C33 C34 C35 C36 -2.4(3) . . . . ?
C33 C34 O1B C37B 159.5(18) . . . . ?
C34 C35 C36 C31 -1.9(3) . . . . ?
C35 C34 O1B C37B -5(4) . . . . ?
C36 C31 C32 C33 -3.5(2) . . . . ?
C37A O1A C34 C33 172.2(3) . . . . ?
C37A O1A C34 C35 -10.2(5) . . . . ?
C38 O2 C19 C18 -5.6(2) . . . . ?
C38 O2 C19 C20 173.97(15) . . . . ?
Br0C C33 C34 C35 175.7(5) . . . . ?
Br0B C20 C21 C16 -170.8(11) . . . . ?
O1B C34 C35 C36 162(3) . . . . ?
