# Supplementary Information (SI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_zjb_llh_4_26_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2354510'
loop_
_audit_author_name
_audit_author_address
'Longhai Liu'
;Sichuan University
China
;
_audit_update_record             
;
2024-05-10 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2024-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H8 O S2'
_chemical_formula_sum            'C5 H8 O S2'
_chemical_formula_weight         148.23
_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'
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                   8.2387(12)
_cell_length_b                   8.2964(13)
_cell_length_c                   10.4688(17)
_cell_angle_alpha                93.346(6)
_cell_angle_beta                 92.138(5)
_cell_angle_gamma                109.112(5)
_cell_volume                     673.76(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4919
_cell_measurement_temperature    285(2)
_cell_measurement_theta_max      26.597
_cell_measurement_theta_min      3.138
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0758 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.9037.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13114
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_min         1.952
_diffrn_ambient_temperature      285.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2304
_reflns_number_total             3089
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.052
_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)+(0.0434P)²+0.5198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C009(H00I,H00J), C00B(H00C,H00D), C00C(H00K,H00L), C00D(H00E,
 H00F), C00E(H00M,H00N), C00F(H00G,H00H), C00G(H00O,H00P)
;
_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
S001 S 0.92558(10) 0.22368(10) 0.90320(8) 0.0541(2) Uani 1 1 d . . . . .
S002 S 0.73553(10) 0.62099(11) 0.64476(8) 0.0551(2) Uani 1 1 d . . . . .
S003 S 0.61531(10) 0.23780(11) 1.16621(8) 0.0556(2) Uani 1 1 d . . . . .
S004 S 0.72088(11) 0.92217(11) 0.38459(9) 0.0582(2) Uani 1 1 d . . . . .
O005 O 0.7859(3) 0.3929(3) 0.4926(3) 0.0700(7) Uani 1 1 d . . . . .
O006 O 0.3834(3) 0.2655(3) 1.0102(3) 0.0695(7) Uani 1 1 d . . . . .
C007 C 0.8016(3) 0.5425(4) 0.5027(3) 0.0455(6) Uani 1 1 d . . . . .
C008 C 0.6552(4) 0.3640(4) 0.9193(3) 0.0484(7) Uani 1 1 d . . . . .
H00A H 0.7538 0.4565 0.9576 0.058 Uiso 1 1 calc R U . . .
H00B H 0.5959 0.4115 0.8579 0.058 Uiso 1 1 calc R U . . .
C009 C 0.8689(4) 0.6588(4) 0.3990(3) 0.0461(6) Uani 1 1 d . . . . .
H00I H 0.9177 0.6009 0.3358 0.055 Uiso 1 1 calc R U . . .
H00J H 0.9602 0.7596 0.4355 0.055 Uiso 1 1 calc R U . . .
C00A C 0.5368(4) 0.2915(4) 1.0218(3) 0.0460(6) Uani 1 1 d . . . . .
C00B C 0.8426(4) 0.2790(4) 1.1555(3) 0.0479(7) Uani 1 1 d . . . . .
H00C H 0.8940 0.3947 1.1304 0.058 Uiso 1 1 calc R U . . .
H00D H 0.8918 0.2743 1.2402 0.058 Uiso 1 1 calc R U . . .
C00C C 0.7292(4) 0.7144(4) 0.3325(3) 0.0504(7) Uani 1 1 d . . . . .
H00K H 0.6183 0.6301 0.3449 0.060 Uiso 1 1 calc R U . . .
H00L H 0.7455 0.7123 0.2412 0.060 Uiso 1 1 calc R U . . .
C00D C 0.7184(4) 0.2316(4) 0.8487(3) 0.0535(7) Uani 1 1 d . . . . .
H00E H 0.7225 0.2537 0.7587 0.064 Uiso 1 1 calc R U . . .
H00F H 0.6338 0.1195 0.8550 0.064 Uiso 1 1 calc R U . . .
C00E C 0.7746(4) 0.8468(4) 0.6368(3) 0.0510(7) Uani 1 1 d . . . . .
H00M H 0.7676 0.8953 0.7221 0.061 Uiso 1 1 calc R U . . .
H00N H 0.8914 0.8992 0.6119 0.061 Uiso 1 1 calc R U . . .
C00F C 0.8938(4) 0.1590(4) 1.0632(3) 0.0533(7) Uani 1 1 d . . . . .
H00G H 0.8053 0.0475 1.0594 0.064 Uiso 1 1 calc R U . . .
H00H H 0.9995 0.1463 1.0977 0.064 Uiso 1 1 calc R U . . .
C00G C 0.6549(4) 0.8954(5) 0.5462(3) 0.0567(8) Uani 1 1 d . . . . .
H00O H 0.6426 1.0015 0.5807 0.068 Uiso 1 1 calc R U . . .
H00P H 0.5425 0.8079 0.5436 0.068 Uiso 1 1 calc R U . . .


_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
S001 C00D 1.802(3) . ?
S001 C00F 1.791(3) . ?
S002 C007 1.764(3) . ?
S002 C00E 1.801(3) . ?
S003 C00A 1.759(3) . ?
S003 C00B 1.799(3) . ?
S004 C00C 1.801(3) . ?
S004 C00G 1.800(3) . ?
O005 C007 1.203(3) . ?
O006 C00A 1.210(3) . ?
C007 C009 1.495(4) . ?
C008 H00A 0.9700 . ?
C008 H00B 0.9700 . ?
C008 C00A 1.495(4) . ?
C008 C00D 1.527(4) . ?
C009 H00I 0.9700 . ?
C009 H00J 0.9700 . ?
C009 C00C 1.532(4) . ?
C00B H00C 0.9700 . ?
C00B H00D 0.9700 . ?
C00B C00F 1.515(4) . ?
C00C H00K 0.9700 . ?
C00C H00L 0.9700 . ?
C00D H00E 0.9700 . ?
C00D H00F 0.9700 . ?
C00E H00M 0.9700 . ?
C00E H00N 0.9700 . ?
C00E C00G 1.506(4) . ?
C00F H00G 0.9700 . ?
C00F H00H 0.9700 . ?
C00G H00O 0.9700 . ?
C00G H00P 0.9700 . ?

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
C00F S001 C00D 103.63(15) . . ?
C007 S002 C00E 108.47(14) . . ?
C00A S003 C00B 107.55(14) . . ?
C00G S004 C00C 103.01(15) . . ?
O005 C007 S002 117.2(2) . . ?
O005 C007 C009 122.5(3) . . ?
C009 C007 S002 120.3(2) . . ?
H00A C008 H00B 107.8 . . ?
C00A C008 H00A 109.0 . . ?
C00A C008 H00B 109.0 . . ?
C00A C008 C00D 113.1(2) . . ?
C00D C008 H00A 109.0 . . ?
C00D C008 H00B 109.0 . . ?
C007 C009 H00I 109.1 . . ?
C007 C009 H00J 109.1 . . ?
C007 C009 C00C 112.6(2) . . ?
H00I C009 H00J 107.8 . . ?
C00C C009 H00I 109.1 . . ?
C00C C009 H00J 109.1 . . ?
O006 C00A S003 116.6(2) . . ?
O006 C00A C008 122.4(3) . . ?
C008 C00A S003 121.0(2) . . ?
S003 C00B H00C 108.2 . . ?
S003 C00B H00D 108.2 . . ?
H00C C00B H00D 107.4 . . ?
C00F C00B S003 116.2(2) . . ?
C00F C00B H00C 108.2 . . ?
C00F C00B H00D 108.2 . . ?
S004 C00C H00K 108.2 . . ?
S004 C00C H00L 108.2 . . ?
C009 C00C S004 116.5(2) . . ?
C009 C00C H00K 108.2 . . ?
C009 C00C H00L 108.2 . . ?
H00K C00C H00L 107.3 . . ?
S001 C00D H00E 108.1 . . ?
S001 C00D H00F 108.1 . . ?
C008 C00D S001 116.6(2) . . ?
C008 C00D H00E 108.1 . . ?
C008 C00D H00F 108.1 . . ?
H00E C00D H00F 107.3 . . ?
S002 C00E H00M 108.3 . . ?
S002 C00E H00N 108.3 . . ?
H00M C00E H00N 107.4 . . ?
C00G C00E S002 116.1(2) . . ?
C00G C00E H00M 108.3 . . ?
C00G C00E H00N 108.3 . . ?
S001 C00F H00G 108.4 . . ?
S001 C00F H00H 108.4 . . ?
C00B C00F S001 115.6(2) . . ?
C00B C00F H00G 108.4 . . ?
C00B C00F H00H 108.4 . . ?
H00G C00F H00H 107.4 . . ?
S004 C00G H00O 108.4 . . ?
S004 C00G H00P 108.4 . . ?
C00E C00G S004 115.5(2) . . ?
C00E C00G H00O 108.4 . . ?
C00E C00G H00P 108.4 . . ?
H00O C00G H00P 107.5 . . ?

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
S002 C007 C009 C00C -68.9(3) . . . . ?
S002 C00E C00G S004 -89.3(3) . . . . ?
S003 C00B C00F S001 91.0(3) . . . . ?
O005 C007 C009 C00C 109.3(3) . . . . ?
C007 S002 C00E C00G 73.0(2) . . . . ?
C007 C009 C00C S004 99.0(3) . . . . ?
C00A S003 C00B C00F -70.4(2) . . . . ?
C00A C008 C00D S001 -96.4(3) . . . . ?
C00B S003 C00A O006 177.3(2) . . . . ?
C00B S003 C00A C008 -2.2(3) . . . . ?
C00C S004 C00G C00E 60.5(3) . . . . ?
C00D S001 C00F C00B -61.0(3) . . . . ?
C00D C008 C00A S003 72.8(3) . . . . ?
C00D C008 C00A O006 -106.6(3) . . . . ?
C00E S002 C007 O005 179.3(2) . . . . ?
C00E S002 C007 C009 -2.4(3) . . . . ?
C00F S001 C00D C008 64.2(3) . . . . ?
C00G S004 C00C C009 -67.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
