# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_220106171477_0m
_database_code_depnum_ccdc_archive 'CCDC 2167880'
loop_
_audit_author_name
_audit_author_address
'Zongliang Ou'
;National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_audit_creation_date             2022-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H54 Br2 O4 S4'
_chemical_formula_sum            'C44 H50 Br2 O4 S4'
_chemical_formula_weight         930.90
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.652(3)
_cell_length_b                   8.553(3)
_cell_length_c                   18.197(7)
_cell_angle_alpha                92.808(13)
_cell_angle_beta                 94.579(13)
_cell_angle_gamma                109.208(11)
_cell_volume                     1117.5(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3921
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.441
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1436 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.6570.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18074
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.384
_diffrn_reflns_theta_min         2.686
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2489
_reflns_number_total             4959
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.013
_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)+(0.1586P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.2915
_refine_special_details          ?
_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
2. Restrained distances
 C21-C22
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C13(H13a,H13b), C17(H17a,H17b), C14(H14a,H14b), C18(H18a,
 H18b), C15(H15a,H15b), C20(H20a,H20b), C19(H19a,H19b), C21(H21a,H21b)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8)
4.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C22(H22a,H22b,H22c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.05718(10) 0.25587(10) 0.71298(4) 0.1077(4) Uani 1 1 d . . . . .
S1 S 0.6048(2) 0.78482(18) 0.57870(9) 0.0781(5) Uani 1 1 d . . . . .
S2 S 0.2686(2) 0.51068(19) 0.64629(10) 0.0857(5) Uani 1 1 d . . . . .
O2 O 1.0455(6) 0.7218(4) 0.5104(2) 0.0827(12) Uani 1 1 d . . . . .
O1 O 1.2943(6) 0.8702(5) 0.4584(3) 0.0941(14) Uani 1 1 d . . . . .
C5 C 0.7682(8) 0.5710(7) 0.5654(3) 0.0706(14) Uani 1 1 d . . . . .
H5 H 0.797118 0.471289 0.567403 0.085 Uiso 1 1 calc R . . . .
C1 C 1.0821(8) 1.0041(6) 0.4854(3) 0.0702(14) Uani 1 1 d . . . . .
C3 C 0.8155(8) 0.8417(6) 0.5417(3) 0.0702(14) Uani 1 1 d . . . . .
C9 C 0.2734(8) 0.2126(7) 0.6610(3) 0.0734(14) Uani 1 1 d . . . . .
C4 C 0.8799(9) 0.7096(7) 0.5382(4) 0.0757(15) Uani 1 1 d . . . . .
C8 C 0.4399(9) 0.3043(7) 0.6305(3) 0.0754(15) Uani 1 1 d . . . . .
H8 H 0.531310 0.256644 0.618872 0.091 Uiso 1 1 calc R . . . .
C2 C 1.1491(9) 0.8661(7) 0.4833(4) 0.0775(16) Uani 1 1 d . . . . .
C7 C 0.4577(8) 0.4631(7) 0.6196(3) 0.0716(14) Uani 1 1 d . . . . .
C6 C 0.6115(9) 0.5876(7) 0.5894(3) 0.0754(15) Uani 1 1 d . . . . .
C11 C 0.2241(10) 0.0370(8) 0.6805(3) 0.0829(17) Uani 1 1 d . . . . .
H11A H 0.294089 -0.018416 0.651329 0.100 Uiso 1 1 calc R . . . .
H11B H 0.090046 -0.020348 0.665230 0.100 Uiso 1 1 calc R . . . .
C12 C 0.2633(10) 0.0140(8) 0.7629(4) 0.0901(19) Uani 1 1 d . . . . .
H12 H 0.216900 0.092050 0.791830 0.108 Uiso 1 1 calc R . . . .
C10 C 0.1709(8) 0.3145(8) 0.6728(3) 0.0762(15) Uani 1 1 d . . . . .
C13 C 0.4712(11) 0.0640(11) 0.7854(4) 0.102(2) Uani 1 1 d . . . . .
H13A H 0.517999 -0.018477 0.761272 0.122 Uiso 1 1 calc R . . . .
H13B H 0.533322 0.172475 0.765989 0.122 Uiso 1 1 calc R . . . .
C17 C 0.1532(13) -0.1616(9) 0.7813(4) 0.109(2) Uani 1 1 d . U . . .
H17A H 0.208369 -0.183793 0.829082 0.131 Uiso 1 1 calc R . . . .
H17B H 0.164848 -0.242393 0.742792 0.131 Uiso 1 1 calc R . . . .
C14 C 0.5285(13) 0.0782(12) 0.8676(5) 0.118(3) Uani 1 1 d . . . . .
H14A H 0.467269 0.148242 0.892742 0.142 Uiso 1 1 calc R . . . .
H14B H 0.482023 -0.033789 0.885876 0.142 Uiso 1 1 calc R . . . .
C18 C -0.0585(14) -0.1896(11) 0.7865(5) 0.122(2) Uani 1 1 d . U . . .
H18A H -0.066302 -0.100836 0.821834 0.146 Uiso 1 1 calc R . . . .
H18B H -0.111745 -0.172055 0.737503 0.146 Uiso 1 1 calc R . . . .
C15 C 0.7343(14) 0.1501(15) 0.8891(5) 0.135(3) Uani 1 1 d . . . . .
H15A H 0.796134 0.084835 0.861149 0.161 Uiso 1 1 calc R . . . .
H15B H 0.779019 0.265034 0.873938 0.161 Uiso 1 1 calc R . . . .
C20 C -0.3605(17) -0.3621(14) 0.8257(8) 0.160(3) Uani 1 1 d . U . . .
H20A H -0.426741 -0.349088 0.778616 0.192 Uiso 1 1 calc R . . . .
H20B H -0.344360 -0.261222 0.858261 0.192 Uiso 1 1 calc R . . . .
C19 C -0.1808(16) -0.3490(12) 0.8087(6) 0.139(3) Uani 1 1 d . U . . .
H19A H -0.193444 -0.434989 0.768267 0.167 Uiso 1 1 calc R . . . .
H19B H -0.115802 -0.377733 0.852540 0.167 Uiso 1 1 calc R . . . .
C16 C 0.793(2) 0.154(2) 0.9697(7) 0.202(6) Uani 1 1 d . . . . .
H16A H 0.929484 0.198154 0.978193 0.302 Uiso 1 1 calc GR . . . .
H16B H 0.748804 0.041115 0.985757 0.302 Uiso 1 1 calc GR . . . .
H16C H 0.740749 0.225099 0.997913 0.302 Uiso 1 1 calc GR . . . .
C21 C -0.493(2) -0.4964(19) 0.8585(10) 0.205(5) Uani 1 1 d D U . . .
H21A H -0.423377 -0.506321 0.905292 0.246 Uiso 1 1 calc R . . . .
H21B H -0.502364 -0.595773 0.826120 0.246 Uiso 1 1 calc R . . . .
C22 C -0.697(3) -0.533(3) 0.8798(10) 0.263(8) Uani 1 1 d D U . . .
H22A H -0.764938 -0.485326 0.844623 0.394 Uiso 1 1 calc GR . . . .
H22B H -0.692753 -0.482871 0.929810 0.394 Uiso 1 1 calc GR . . . .
H22C H -0.759428 -0.653180 0.878322 0.394 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C10 1.870(6) . ?
S1 C3 1.725(6) . ?
S1 C6 1.724(5) . ?
S2 C7 1.725(6) . ?
S2 C10 1.708(6) . ?
O2 C4 1.376(7) . ?
O2 C2 1.369(7) . ?
O1 C2 1.224(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.356(8) . ?
C5 C6 1.357(7) . ?
C1 C1 1.384(11) 2_776 ?
C1 C3 1.429(8) 2_776 ?
C1 C2 1.434(7) . ?
C3 C4 1.375(7) . ?
C9 C8 1.430(8) . ?
C9 C11 1.492(8) . ?
C9 C10 1.371(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.346(8) . ?
C7 C6 1.469(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.541(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.521(10) . ?
C12 C17 1.529(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.569(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.501(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.474(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.494(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.403(14) . ?
C20 C21 1.450(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.569(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
C6 S1 C3 91.3(3) . . ?
C10 S2 C7 90.9(3) . . ?
C2 O2 C4 120.5(4) . . ?
C4 C5 H5 123.1 . . ?
C4 C5 C6 113.8(5) . . ?
C6 C5 H5 123.1 . . ?
C1 C1 C3 116.9(6) 2_776 2_776 ?
C1 C1 C2 122.0(6) 2_776 . ?
C3 C1 C2 121.1(5) 2_776 . ?
C1 C3 S1 129.7(4) 2_776 . ?
C4 C3 S1 109.9(4) . . ?
C4 C3 C1 120.4(5) . 2_776 ?
C8 C9 C11 125.4(5) . . ?
C10 C9 C8 109.0(5) . . ?
C10 C9 C11 125.5(6) . . ?
C5 C4 O2 124.2(4) . . ?
C5 C4 C3 114.1(5) . . ?
C3 C4 O2 121.6(5) . . ?
C9 C8 H8 122.5 . . ?
C7 C8 C9 115.0(5) . . ?
C7 C8 H8 122.5 . . ?
O2 C2 C1 118.5(5) . . ?
O1 C2 O2 118.0(4) . . ?
O1 C2 C1 123.5(5) . . ?
C8 C7 S2 111.0(4) . . ?
C8 C7 C6 127.9(5) . . ?
C6 C7 S2 121.1(4) . . ?
C5 C6 S1 110.9(4) . . ?
C5 C6 C7 128.7(5) . . ?
C7 C6 S1 120.4(4) . . ?
C9 C11 H11A 108.4 . . ?
C9 C11 H11B 108.4 . . ?
C9 C11 C12 115.5(5) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C11 C12 H12 106.9 . . ?
C13 C12 C11 111.0(5) . . ?
C13 C12 H12 106.9 . . ?
C13 C12 C17 113.7(6) . . ?
C17 C12 C11 111.0(6) . . ?
C17 C12 H12 106.9 . . ?
S2 C10 Br1 119.9(3) . . ?
C9 C10 Br1 126.0(5) . . ?
C9 C10 S2 114.0(4) . . ?
C12 C13 H13A 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 C12 115.7(6) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C12 C17 H17A 108.9 . . ?
C12 C17 H17B 108.9 . . ?
C12 C17 C18 113.3(6) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.8(7) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C17 C18 H18A 107.4 . . ?
C17 C18 H18B 107.4 . . ?
H18A C18 H18B 106.9 . . ?
C19 C18 C17 119.8(8) . . ?
C19 C18 H18A 107.4 . . ?
C19 C18 H18B 107.4 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C14 115.2(9) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H20A C20 H20B 105.9 . . ?
C19 C20 H20A 105.2 . . ?
C19 C20 H20B 105.2 . . ?
C19 C20 C21 128.4(12) . . ?
C21 C20 H20A 105.2 . . ?
C21 C20 H20B 105.2 . . ?
C18 C19 H19A 107.6 . . ?
C18 C19 H19B 107.6 . . ?
C20 C19 C18 119.0(9) . . ?
C20 C19 H19A 107.6 . . ?
C20 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C21 H21A 103.4 . . ?
C20 C21 H21B 103.4 . . ?
C20 C21 C22 135.2(15) . . ?
H21A C21 H21B 105.2 . . ?
C22 C21 H21A 103.4 . . ?
C22 C21 H21B 103.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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 C3 C4 O2 179.6(5) . . . . ?
S1 C3 C4 C5 -1.4(7) . . . . ?
S2 C7 C6 S1 -0.9(8) . . . . ?
S2 C7 C6 C5 -179.3(5) . . . . ?
C1 C1 C2 O2 0.7(11) 2_776 . . . ?
C1 C1 C2 O1 -179.3(7) 2_776 . . . ?
C1 C3 C4 O2 1.5(10) 2_776 . . . ?
C1 C3 C4 C5 -179.5(6) 2_776 . . . ?
C3 S1 C6 C5 -0.1(5) . . . . ?
C3 S1 C6 C7 -178.7(5) . . . . ?
C3 C1 C2 O2 179.7(5) 2_776 . . . ?
C3 C1 C2 O1 -0.4(10) 2_776 . . . ?
C9 C8 C7 S2 0.0(7) . . . . ?
C9 C8 C7 C6 -180.0(6) . . . . ?
C9 C11 C12 C13 -71.2(7) . . . . ?
C9 C11 C12 C17 161.4(6) . . . . ?
C4 O2 C2 O1 -179.2(6) . . . . ?
C4 O2 C2 C1 0.7(9) . . . . ?
C4 C5 C6 S1 -0.7(7) . . . . ?
C4 C5 C6 C7 177.8(6) . . . . ?
C8 C9 C11 C12 98.9(7) . . . . ?
C8 C9 C10 Br1 -179.1(4) . . . . ?
C8 C9 C10 S2 1.4(7) . . . . ?
C8 C7 C6 S1 179.0(5) . . . . ?
C8 C7 C6 C5 0.6(11) . . . . ?
C2 O2 C4 C5 179.3(6) . . . . ?
C2 O2 C4 C3 -1.9(9) . . . . ?
C7 S2 C10 Br1 179.2(4) . . . . ?
C7 S2 C10 C9 -1.2(5) . . . . ?
C6 S1 C3 C1 178.7(6) . . . 2_776 ?
C6 S1 C3 C4 0.8(5) . . . . ?
C6 C5 C4 O2 -179.7(6) . . . . ?
C6 C5 C4 C3 1.4(9) . . . . ?
C11 C9 C8 C7 -177.9(6) . . . . ?
C11 C9 C10 Br1 -2.1(10) . . . . ?
C11 C9 C10 S2 178.4(5) . . . . ?
C11 C12 C13 C14 168.8(6) . . . . ?
C11 C12 C17 C18 -75.8(8) . . . . ?
C12 C13 C14 C15 -171.9(8) . . . . ?
C12 C17 C18 C19 -176.0(8) . . . . ?
C10 S2 C7 C8 0.7(5) . . . . ?
C10 S2 C7 C6 -179.3(5) . . . . ?
C10 C9 C8 C7 -0.9(8) . . . . ?
C10 C9 C11 C12 -77.6(8) . . . . ?
C13 C12 C17 C18 158.3(7) . . . . ?
C13 C14 C15 C16 -176.0(10) . . . . ?
C17 C12 C13 C14 -65.2(9) . . . . ?
C17 C18 C19 C20 168.9(10) . . . . ?
C19 C20 C21 C22 -178.8(17) . . . . ?
C21 C20 C19 C18 -170.2(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
