# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1975449'
loop_
_audit_author_name
_audit_author_address
'Wei Yang'
;Shanghai Jiaotong University
China
;
_audit_update_record             
;
2020-01-05 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38.54 H34 Br2 N2 O2 S2, 1.464(C) [+ solvent]'
_chemical_formula_sum            'C40 H34 Br2 N2 O2 S2'
_chemical_formula_weight         798.63

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.845(3)
_cell_length_b                   10.433(2)
_cell_length_c                   15.690(7)
_cell_angle_alpha                73.92(3)
_cell_angle_beta                 89.21(3)
_cell_angle_gamma                70.37(2)
_cell_volume                     1157.7(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8314
_cell_measurement_theta_min      4.70
_cell_measurement_theta_max      68.20

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             406
_exptl_transmission_factor_min   0.4343
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.292
_shelx_estimated_absorpt_T_min   0.559
_shelx_estimated_absorpt_T_max   0.638
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15838
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.701
_diffrn_reflns_theta_max         68.342
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4228
_reflns_number_gt                3003
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4228
_refine_ls_number_parameters     218
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_ref         0.3571
_refine_ls_wR_factor_gt          0.3312
_refine_ls_goodness_of_fit_ref   1.434
_refine_ls_restrained_S_all      1.434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.32744(5) 0.91638(3) 0.65417(3) 0.13027(17) Uani 1 1 d . . . . .
C1 C -0.1488(4) 0.8665(3) 0.5776(3) 0.1163(12) Uani 1 1 d . . . . .
O1 O 0.4293(3) 0.6482(2) 0.68497(14) 0.1062(7) Uani 1 1 d . . . . .
N1 N 0.7181(3) 0.5578(2) 0.64344(15) 0.0903(6) Uani 1 1 d . . . . .
S1 S 0.07382(11) 0.78104(7) 0.61905(6) 0.1039(2) Uani 1 1 d . . . . .
C4 C 0.1406(4) 0.7809(2) 0.5134(2) 0.0997(9) Uani 1 1 d . . . . .
C3 C -0.0120(4) 0.8455(3) 0.4502(3) 0.1077(10) Uani 1 1 d . . . . .
H3 H -0.004849 0.855538 0.388325 0.129 Uiso 1 1 calc R U . . .
C2 C -0.1759(5) 0.8934(3) 0.4887(3) 0.1140(11) Uani 1 1 d . . . . .
H2 H -0.291747 0.939153 0.455940 0.137 Uiso 1 1 calc R U . . .
C6 C 0.5302(4) 0.6277(3) 0.62720(19) 0.0935(8) Uani 1 1 d . . . . .
C5 C 0.3185(4) 0.7286(2) 0.4862(2) 0.0972(9) Uani 1 1 d . . . . .
H5 H 0.321335 0.740679 0.424027 0.117 Uiso 1 1 calc R U . . .
C7 C 0.4858(4) 0.6646(2) 0.5325(2) 0.0915(8) Uani 1 1 d . . . . .
C8 C 0.6585(4) 0.6173(2) 0.49319(19) 0.0888(8) Uani 1 1 d . . . . .
C9 C 0.7977(4) 0.5518(2) 0.56252(17) 0.0850(7) Uani 1 1 d . . . . .
C10 C 0.9804(4) 0.4944(2) 0.54583(18) 0.0857(7) Uani 1 1 d . . . . .
C11 C 1.1266(4) 0.4253(3) 0.6149(2) 0.0933(8) Uani 1 1 d . . . . .
H11 H 1.101483 0.416117 0.675263 0.112 Uiso 1 1 calc R U . . .
C12 C 1.3027(4) 0.3724(3) 0.5947(2) 0.0940(8) Uani 1 1 d . . . . .
H12 H 1.398512 0.328462 0.640973 0.113 Uiso 1 1 calc R U . . .
C13 C 0.8028(5) 0.5210(3) 0.7326(2) 0.1014(10) Uani 1 1 d . . . . .
H13A H 0.718927 0.579723 0.765992 0.122 Uiso 1 1 calc R U . . .
H13B H 0.914216 0.546175 0.728256 0.122 Uiso 1 1 calc R U . . .
C21A C 1.280(3) 0.154(2) 0.9922(14) 0.154(6) Uiso 0.268(12) 1 d . . P A 1
C21B C 1.316(4) 0.048(4) 0.964(3) 0.491(18) Uiso 0.732(12) 1 d . . P A 2
C14 C 0.8540(6) 0.3636(4) 0.7864(3) 0.1285(15) Uani 1 1 d . . . . .
H14 H 0.931913 0.305173 0.750203 0.154 Uiso 1 1 calc R U . . .
C15 C 0.6860(7) 0.3223(5) 0.8018(3) 0.1479(17) Uani 1 1 d . . . . .
H15A H 0.619692 0.364339 0.847250 0.177 Uiso 1 1 calc R U . . .
H15B H 0.605381 0.364092 0.745817 0.177 Uiso 1 1 calc R U . . .
C16 C 0.7237(9) 0.1656(6) 0.8317(6) 0.251(3) Uani 1 1 d . . . . .
H16A H 0.773679 0.124661 0.783704 0.376 Uiso 1 1 calc R U . . .
H16B H 0.610569 0.147523 0.846679 0.376 Uiso 1 1 calc R U . . .
H16C H 0.811615 0.121771 0.884296 0.376 Uiso 1 1 calc R U . . .
C17 C 0.9545(7) 0.3314(7) 0.8677(3) 0.185(3) Uani 1 1 d D . . . .
H17A H 0.967902 0.233088 0.902499 0.222 Uiso 1 1 calc R U . . .
H17B H 0.883279 0.395598 0.901523 0.222 Uiso 1 1 calc R U . . .
C18 C 1.1392(9) 0.3431(11) 0.8618(4) 0.243(5) Uani 1 1 d D . . . .
H18A H 1.127748 0.441411 0.827949 0.291 Uiso 1 1 calc R U . . .
H18B H 1.212541 0.278539 0.828593 0.291 Uiso 1 1 calc R U . . .
C19 C 1.2392(13) 0.3051(16) 0.9545(8) 0.304(7) Uani 1 1 d . . . . .


_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 C1 1.868(4) . ?
C1 C2 1.350(6) . ?
C1 S1 1.712(3) . ?
O1 C6 1.211(4) . ?
N1 C6 1.398(4) . ?
N1 C9 1.415(4) . ?
N1 C13 1.450(4) . ?
S1 C4 1.732(4) . ?
C4 C3 1.411(5) . ?
C4 C5 1.424(4) . ?
C3 C2 1.408(5) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C6 C7 1.444(4) . ?
C5 C7 1.365(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.468(4) . ?
C8 C12 1.390(4) 2_766 ?
C8 C9 1.401(4) . ?
C9 C10 1.407(4) . ?
C10 C11 1.434(4) . ?
C10 C10 1.448(6) 2_766 ?
C11 C12 1.373(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.539(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C21A C19 1.44(3) . ?
C14 C17 1.405(7) . ?
C14 C15 1.515(7) . ?
C14 H14 1.0000 . ?
C15 C16 1.495(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.494(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.547(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

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
C2 C1 S1 114.0(3) . . ?
C2 C1 Br1 126.1(3) . . ?
S1 C1 Br1 119.8(3) . . ?
C6 N1 C9 110.3(2) . . ?
C6 N1 C13 119.1(3) . . ?
C9 N1 C13 130.1(3) . . ?
C1 S1 C4 91.04(19) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 S1 110.3(3) . . ?
C5 C4 S1 129.1(3) . . ?
C2 C3 C4 112.8(4) . . ?
C2 C3 H3 123.6 . . ?
C4 C3 H3 123.6 . . ?
C1 C2 C3 111.9(3) . . ?
C1 C2 H2 124.1 . . ?
C3 C2 H2 124.1 . . ?
O1 C6 N1 123.9(3) . . ?
O1 C6 C7 128.8(3) . . ?
N1 C6 C7 107.3(3) . . ?
C7 C5 C4 132.3(3) . . ?
C7 C5 H5 113.8 . . ?
C4 C5 H5 113.8 . . ?
C5 C7 C6 128.3(3) . . ?
C5 C7 C8 125.2(3) . . ?
C6 C7 C8 106.4(2) . . ?
C12 C8 C9 120.7(3) 2_766 . ?
C12 C8 C7 131.4(3) 2_766 . ?
C9 C8 C7 107.9(3) . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 N1 108.0(2) . . ?
C10 C9 N1 130.6(2) . . ?
C9 C10 C11 123.2(3) . . ?
C9 C10 C10 117.6(3) . 2_766 ?
C11 C10 C10 119.3(3) . 2_766 ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C8 120.4(3) . 2_766 ?
C11 C12 H12 119.8 . . ?
C8 C12 H12 119.8 2_766 . ?
N1 C13 C14 115.2(3) . . ?
N1 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N1 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C17 C14 C15 110.5(4) . . ?
C17 C14 C13 112.3(5) . . ?
C15 C14 C13 110.7(3) . . ?
C17 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C13 C14 H14 107.7 . . ?
C16 C15 C14 114.4(4) . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 C18 116.2(5) . . ?
C14 C17 H17A 108.2 . . ?
C18 C17 H17A 108.2 . . ?
C14 C17 H17B 108.2 . . ?
C18 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 112.4(7) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C21A C19 C18 105.3(14) . . ?

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
C2 C1 S1 C4 0.8(3) . . . . ?
Br1 C1 S1 C4 -178.16(19) . . . . ?
C1 S1 C4 C3 -0.7(2) . . . . ?
C1 S1 C4 C5 178.4(3) . . . . ?
C5 C4 C3 C2 -178.7(3) . . . . ?
S1 C4 C3 C2 0.4(3) . . . . ?
S1 C1 C2 C3 -0.6(4) . . . . ?
Br1 C1 C2 C3 178.2(2) . . . . ?
C4 C3 C2 C1 0.1(4) . . . . ?
C9 N1 C6 O1 -179.5(3) . . . . ?
C13 N1 C6 O1 -7.3(4) . . . . ?
C9 N1 C6 C7 1.7(3) . . . . ?
C13 N1 C6 C7 174.0(3) . . . . ?
C3 C4 C5 C7 179.1(3) . . . . ?
S1 C4 C5 C7 0.2(5) . . . . ?
C4 C5 C7 C6 1.4(5) . . . . ?
C4 C5 C7 C8 -179.6(3) . . . . ?
O1 C6 C7 C5 -1.6(5) . . . . ?
N1 C6 C7 C5 177.1(3) . . . . ?
O1 C6 C7 C8 179.3(3) . . . . ?
N1 C6 C7 C8 -2.0(3) . . . . ?
C5 C7 C8 C12 2.1(5) . . . 2_766 ?
C6 C7 C8 C12 -178.7(3) . . . 2_766 ?
C5 C7 C8 C9 -177.6(3) . . . . ?
C6 C7 C8 C9 1.6(3) . . . . ?
C12 C8 C9 C10 -0.1(4) 2_766 . . . ?
C7 C8 C9 C10 179.6(2) . . . . ?
C12 C8 C9 N1 179.7(2) 2_766 . . . ?
C7 C8 C9 N1 -0.6(3) . . . . ?
C6 N1 C9 C8 -0.7(3) . . . . ?
C13 N1 C9 C8 -171.9(3) . . . . ?
C6 N1 C9 C10 179.0(3) . . . . ?
C13 N1 C9 C10 7.9(5) . . . . ?
C8 C9 C10 C11 -179.4(3) . . . . ?
N1 C9 C10 C11 0.9(4) . . . . ?
C8 C9 C10 C10 0.1(4) . . . 2_766 ?
N1 C9 C10 C10 -179.6(3) . . . 2_766 ?
C9 C10 C11 C12 -179.4(3) . . . . ?
C10 C10 C11 C12 1.1(5) 2_766 . . . ?
C10 C11 C12 C8 -1.2(4) . . . 2_766 ?
C6 N1 C13 C14 102.9(3) . . . . ?
C9 N1 C13 C14 -86.6(4) . . . . ?
N1 C13 C14 C17 172.9(4) . . . . ?
N1 C13 C14 C15 -63.0(5) . . . . ?
C17 C14 C15 C16 -70.2(7) . . . . ?
C13 C14 C15 C16 164.6(5) . . . . ?
C15 C14 C17 C18 169.8(6) . . . . ?
C13 C14 C17 C18 -65.9(7) . . . . ?
C14 C17 C18 C19 -179.8(8) . . . . ?
C17 C18 C19 C21A 69.3(13) . . . . ?

_refine_diff_density_max         0.616
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.118



