# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2174799'
loop_
_audit_author_name
_audit_author_address
'haiyang shu'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Monoclinic
_chemical_formula_moiety         'C32 H22 O2 S2'
_chemical_formula_sum            'C32 H22 O2 S2'
_chemical_formula_weight         502.61
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   5.4922(2)
_cell_length_b                   20.1526(8)
_cell_length_c                   11.5308(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.2730(10)
_cell_angle_gamma                90
_cell_volume                     1255.79(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    299.0
_cell_measurement_theta_max      34.859
_cell_measurement_theta_min      3.591
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43012
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.072
_diffrn_reflns_theta_min         2.704
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3302
_reflns_number_total             5498
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.3705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D),
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I)
;
_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 0.98937(8) 0.48106(2) 0.68892(4) 0.05872(15) Uani 1 1 d . . . . .
O002 O 0.1545(4) 0.64765(7) 0.54864(13) 0.0898(6) Uani 1 1 d . . . . .
C003 C 0.3846(3) 0.56162(6) 0.48385(11) 0.0410(3) Uani 1 1 d . . . . .
C004 C 0.7100(3) 0.49196(7) 0.58754(12) 0.0424(3) Uani 1 1 d . . . . .
C005 C 0.5920(3) 0.55306(6) 0.57019(12) 0.0440(3) Uani 1 1 d . . . . .
H005 H 0.653425 0.588829 0.617438 0.053 Uiso 1 1 calc R U . . .
C006 C 0.2793(3) 0.67096(6) 0.36871(12) 0.0414(3) Uani 1 1 d . . . . .
C007 C 0.2615(3) 0.62867(7) 0.47202(13) 0.0466(3) Uani 1 1 d . . . . .
C008 C 0.9563(3) 0.53762(8) 0.80296(12) 0.0459(3) Uani 1 1 d . . . . .
C009 C 0.1160(3) 0.72367(8) 0.34250(16) 0.0558(4) Uani 1 1 d . . . . .
H009 H -0.002761 0.731382 0.389179 0.067 Uiso 1 1 calc R U . . .
C00A C 1.1243(3) 0.58850(9) 0.82711(15) 0.0593(4) Uani 1 1 d . . . . .
H00A H 1.243464 0.594884 0.780114 0.071 Uiso 1 1 calc R U . . .
C00B C 0.4557(3) 0.66028(9) 0.29867(15) 0.0563(4) Uani 1 1 d . . . . .
H00B H 0.564910 0.624777 0.313965 0.068 Uiso 1 1 calc R U . . .
C00C C 0.7761(3) 0.52957(10) 0.87155(17) 0.0639(4) Uani 1 1 d . . . . .
H00C H 0.660714 0.495538 0.855088 0.077 Uiso 1 1 calc R U . . .
C00D C 0.1280(4) 0.76464(9) 0.24820(19) 0.0726(5) Uani 1 1 d . . . . .
H00D H 0.015678 0.799282 0.230520 0.087 Uiso 1 1 calc R U . . .
C00E C 0.4684(4) 0.70308(11) 0.20518(18) 0.0698(5) Uani 1 1 d . . . . .
H00E H 0.589230 0.696658 0.159110 0.084 Uiso 1 1 calc R U . . .
C00F C 0.7677(4) 0.57212(13) 0.96448(18) 0.0745(6) Uani 1 1 d . . . . .
H00F H 0.645768 0.566832 1.010275 0.089 Uiso 1 1 calc R U . . .
C00G C 0.3051(4) 0.75439(10) 0.18053(18) 0.0715(5) Uani 1 1 d . . . . .
H00G H 0.314372 0.782473 0.117462 0.086 Uiso 1 1 calc R U . . .
C00H C 0.9376(4) 0.62201(12) 0.98968(17) 0.0740(5) Uani 1 1 d . . . . .
H00H H 0.932233 0.650290 1.052907 0.089 Uiso 1 1 calc R U . . .
C00I C 1.1156(4) 0.63022(11) 0.92163(19) 0.0749(6) Uani 1 1 d . . . . .
H00I H 1.231436 0.664068 0.939004 0.090 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 C004 1.7688(14) . ?
S001 C008 1.7737(15) . ?
O002 C007 1.2070(18) . ?
C003 C004 1.4002(19) 3_666 ?
C003 C005 1.3834(19) . ?
C003 C007 1.5062(18) . ?
C004 C005 1.3895(18) . ?
C005 H005 0.9300 . ?
C006 C007 1.482(2) . ?
C006 C009 1.388(2) . ?
C006 C00B 1.384(2) . ?
C008 C00A 1.374(2) . ?
C008 C00C 1.382(2) . ?
C009 H009 0.9300 . ?
C009 C00D 1.376(2) . ?
C00A H00A 0.9300 . ?
C00A C00I 1.384(3) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.392(3) . ?
C00C H00C 0.9300 . ?
C00C C00F 1.380(3) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.367(3) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.365(3) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.367(3) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00I 1.368(3) . ?
C00I H00I 0.9300 . ?

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
C004 S001 C008 102.64(6) . . ?
C004 C003 C007 121.67(12) 3_666 . ?
C005 C003 C004 119.90(12) . 3_666 ?
C005 C003 C007 118.40(12) . . ?
C003 C004 S001 118.68(10) 3_666 . ?
C005 C004 S001 122.19(11) . . ?
C005 C004 C003 118.94(12) . 3_666 ?
C003 C005 C004 121.16(12) . . ?
C003 C005 H005 119.4 . . ?
C004 C005 H005 119.4 . . ?
C009 C006 C007 118.83(13) . . ?
C00B C006 C007 122.21(13) . . ?
C00B C006 C009 118.95(14) . . ?
O002 C007 C003 119.16(13) . . ?
O002 C007 C006 121.10(13) . . ?
C006 C007 C003 119.71(12) . . ?
C00A C008 S001 118.42(13) . . ?
C00A C008 C00C 119.67(15) . . ?
C00C C008 S001 121.81(13) . . ?
C006 C009 H009 119.6 . . ?
C00D C009 C006 120.73(16) . . ?
C00D C009 H009 119.6 . . ?
C008 C00A H00A 120.1 . . ?
C008 C00A C00I 119.77(17) . . ?
C00I C00A H00A 120.1 . . ?
C006 C00B H00B 120.2 . . ?
C006 C00B C00E 119.50(16) . . ?
C00E C00B H00B 120.2 . . ?
C008 C00C H00C 120.1 . . ?
C00F C00C C008 119.86(18) . . ?
C00F C00C H00C 120.1 . . ?
C009 C00D H00D 120.0 . . ?
C00G C00D C009 119.98(17) . . ?
C00G C00D H00D 120.0 . . ?
C00B C00E H00E 119.7 . . ?
C00G C00E C00B 120.58(17) . . ?
C00G C00E H00E 119.7 . . ?
C00C C00F H00F 119.8 . . ?
C00H C00F C00C 120.41(18) . . ?
C00H C00F H00F 119.8 . . ?
C00D C00G H00G 119.9 . . ?
C00E C00G C00D 120.24(17) . . ?
C00E C00G H00G 119.9 . . ?
C00F C00H H00H 120.1 . . ?
C00F C00H C00I 119.82(18) . . ?
C00I C00H H00H 120.1 . . ?
C00A C00I H00I 119.8 . . ?
C00H C00I C00A 120.45(19) . . ?
C00H C00I H00I 119.8 . . ?

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
S001 C004 C005 C003 174.79(11) . . . . ?
S001 C008 C00A C00I -174.81(16) . . . . ?
S001 C008 C00C C00F 175.56(15) . . . . ?
C003 C004 C005 C003 -0.2(2) 3_666 . . . ?
C004 S001 C008 C00A -118.46(13) . . . . ?
C004 S001 C008 C00C 65.19(15) . . . . ?
C004 C003 C005 C004 0.2(2) 3_666 . . . ?
C004 C003 C007 O002 108.9(2) 3_666 . . . ?
C004 C003 C007 C006 -72.80(19) 3_666 . . . ?
C005 C003 C007 O002 -69.2(2) . . . . ?
C005 C003 C007 C006 109.12(16) . . . . ?
C006 C009 C00D C00G -1.2(3) . . . . ?
C006 C00B C00E C00G -1.5(3) . . . . ?
C007 C003 C005 C004 178.32(13) . . . . ?
C007 C006 C009 C00D 179.25(17) . . . . ?
C007 C006 C00B C00E -177.85(16) . . . . ?
C008 S001 C004 C003 -151.17(12) . . . 3_666 ?
C008 S001 C004 C005 33.82(14) . . . . ?
C008 C00A C00I C00H -1.4(3) . . . . ?
C008 C00C C00F C00H -0.4(3) . . . . ?
C009 C006 C007 O002 -18.3(2) . . . . ?
C009 C006 C007 C003 163.42(15) . . . . ?
C009 C006 C00B C00E 1.1(3) . . . . ?
C009 C00D C00G C00E 0.9(3) . . . . ?
C00A C008 C00C C00F -0.7(3) . . . . ?
C00B C006 C007 O002 160.64(18) . . . . ?
C00B C006 C007 C003 -17.6(2) . . . . ?
C00B C006 C009 C00D 0.2(3) . . . . ?
C00B C00E C00G C00D 0.5(3) . . . . ?
C00C C008 C00A C00I 1.6(3) . . . . ?
C00C C00F C00H C00I 0.6(3) . . . . ?
C00F C00H C00I C00A 0.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2174907'
loop_
_audit_author_name
_audit_author_address
'haiyang shu'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H10 O2 S2'
_chemical_formula_sum            'C20 H10 O2 S2'
_chemical_formula_weight         346.40
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.932(2)
_cell_length_b                   3.8700(7)
_cell_length_c                   23.646(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.506(9)
_cell_angle_gamma                90
_cell_volume                     725.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3030
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      36.90
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.3423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1484 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.4579.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5189
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_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                1283
_reflns_number_total             1653
_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, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.126
_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)+(0.0763P)²+0.5361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C6(H6), C8(H8), C7(H7)
;
_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
S1 S 0.84651(7) 1.25786(18) 0.45722(3) 0.0282(3) Uani 1 1 d . . . . .
O1 O 0.6487(3) 0.6594(7) 0.63625(10) 0.0442(6) Uani 1 1 d . . . . .
C10 C 0.1985(3) 0.5743(7) 0.61031(12) 0.0233(6) Uani 1 1 d . . . . .
C5 C 0.3592(3) 0.5523(7) 0.63706(12) 0.0245(6) Uani 1 1 d . . . . .
C3 C 0.5019(3) 0.8452(7) 0.55416(12) 0.0224(6) Uani 1 1 d . . . . .
C2 C 0.6501(3) 0.9678(7) 0.53172(12) 0.0241(6) Uani 1 1 d . . . . .
H2 H 0.753336 0.946674 0.553362 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5166(4) 0.6833(7) 0.61188(12) 0.0277(6) Uani 1 1 d . . . . .
C1 C 0.6508(3) 1.1197(7) 0.47865(12) 0.0215(5) Uani 1 1 d . . . . .
C9 C 0.0572(3) 0.4515(7) 0.63789(13) 0.0285(6) Uani 1 1 d . . . . .
H9 H -0.051693 0.466249 0.619658 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3740(3) 0.4069(7) 0.69163(13) 0.0289(6) Uani 1 1 d . . . . .
H6 H 0.482375 0.389331 0.710180 0.035 Uiso 1 1 calc R U . . .
C8 C 0.0754(3) 0.3110(7) 0.69082(14) 0.0311(7) Uani 1 1 d . . . . .
H8 H -0.020869 0.226916 0.708997 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2353(4) 0.2899(7) 0.71859(13) 0.0310(7) Uani 1 1 d . . . . .
H7 H 0.247234 0.195590 0.755646 0.037 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
S1 C10 1.746(3) 3_676 ?
S1 C1 1.738(2) . ?
O1 C4 1.177(4) . ?
C10 C5 1.401(4) . ?
C10 C9 1.404(4) . ?
C5 C4 1.495(4) . ?
C5 C6 1.408(4) . ?
C3 C2 1.394(3) . ?
C3 C4 1.502(4) . ?
C3 C1 1.416(3) 3_676 ?
C2 H2 0.9500 . ?
C2 C1 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.366(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.405(4) . ?
C7 H7 0.9500 . ?

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
C1 S1 C10 103.38(13) . 3_676 ?
C5 C10 S1 125.5(2) . 3_676 ?
C5 C10 C9 119.9(3) . . ?
C9 C10 S1 114.5(2) . 3_676 ?
C10 C5 C4 124.0(3) . . ?
C10 C5 C6 118.4(2) . . ?
C6 C5 C4 117.6(2) . . ?
C2 C3 C4 117.1(2) . . ?
C2 C3 C1 118.3(2) . 3_676 ?
C1 C3 C4 124.6(2) 3_676 . ?
C3 C2 H2 119.1 . . ?
C1 C2 C3 121.7(2) . . ?
C1 C2 H2 119.1 . . ?
O1 C4 C5 121.3(3) . . ?
O1 C4 C3 120.6(3) . . ?
C5 C4 C3 118.1(2) . . ?
C3 C1 S1 124.3(2) 3_676 . ?
C2 C1 S1 115.68(18) . . ?
C2 C1 C3 120.0(2) . 3_676 ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?

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 C10 C5 C4 2.3(4) 3_676 . . . ?
S1 C10 C5 C6 -179.5(2) 3_676 . . . ?
S1 C10 C9 C8 179.5(2) 3_676 . . . ?
C10 S1 C1 C3 -1.1(3) 3_676 . . 3_676 ?
C10 S1 C1 C2 179.1(2) 3_676 . . . ?
C10 C5 C4 O1 179.8(3) . . . . ?
C10 C5 C4 C3 -0.6(4) . . . . ?
C10 C5 C6 C7 -0.3(4) . . . . ?
C10 C9 C8 C7 0.5(4) . . . . ?
C5 C10 C9 C8 0.1(4) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C3 C2 C1 S1 -180.0(2) . . . . ?
C3 C2 C1 C3 0.3(4) . . . 3_676 ?
C2 C3 C4 O1 -0.9(4) . . . . ?
C2 C3 C4 C5 179.5(2) . . . . ?
C4 C5 C6 C7 178.0(3) . . . . ?
C4 C3 C2 C1 179.6(2) . . . . ?
C1 C3 C2 C1 -0.3(4) 3_676 . . . ?
C1 C3 C4 O1 179.0(3) 3_676 . . . ?
C1 C3 C4 C5 -0.6(4) 3_676 . . . ?
C9 C10 C5 C4 -178.4(2) . . . . ?
C9 C10 C5 C6 -0.2(4) . . . . ?
C9 C8 C7 C6 -1.1(4) . . . . ?
C6 C5 C4 O1 1.5(4) . . . . ?
C6 C5 C4 C3 -178.9(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
