# Electronic Supplementary Material (ESI) for ChemComm.
# 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_wjj212_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2314917'
loop_
_audit_author_name
_audit_author_address
jingwang
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_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         'Cl4 Pb, 2(C6 H7 N O2 S)'
_chemical_formula_sum            'C12 H14 Cl4 N2 O4 Pb S2'
_chemical_formula_weight         663.36
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pb Pb -3.3944 10.1111 '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                   4.3263(3)
_cell_length_b                   18.5138(16)
_cell_length_c                   12.3948(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.504(3)
_cell_angle_gamma                90
_cell_volume                     984.27(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16673
_cell_measurement_temperature    265(2)
_cell_measurement_theta_max      27.721
_cell_measurement_theta_min      3.494
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.345
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_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    2.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16673
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.721
_diffrn_reflns_theta_min         3.494
_diffrn_ambient_temperature      265.61
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1791
_reflns_number_total             2294
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.083
_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)+(0.0183P)²+0.9881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All S(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 N007(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00A(H00C)
2.c Idealised tetrahedral OH refined as rotating group:
 S04(H04), O005(H005)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Pb01 Pb 1.000000 0.500000 0.500000 0.03191(8) Uani 1 2 d S T P . .
Cl02 Cl 1.0028(3) 0.64869(5) 0.56575(10) 0.0394(3) Uani 1 1 d . . . . .
Cl03 Cl 1.4352(3) 0.53387(6) 0.34916(10) 0.0463(3) Uani 1 1 d . . . . .
S04 S 0.7589(3) 0.81809(7) 0.70548(11) 0.0478(3) Uani 1 1 d . . . . .
H04 H 0.822426 0.791142 0.623106 0.057 Uiso 1 1 calc GR . . . .
O005 O 0.0594(9) 0.58959(19) 1.0170(3) 0.0575(10) Uani 1 1 d . . . . .
H005 H -0.023122 0.552083 1.033827 0.086 Uiso 1 1 calc GR . . . .
O006 O 0.2288(11) 0.51567(17) 0.8951(4) 0.0642(12) Uani 1 1 d . . . . .
N007 N 0.6172(8) 0.68402(19) 0.7487(3) 0.0359(8) Uani 1 1 d . . . . .
H00A H 0.533890 0.682776 0.679160 0.043 Uiso 1 1 calc R . . . .
H00B H 0.819409 0.674629 0.749882 0.043 Uiso 1 1 calc R . . . .
C008 C 0.4511(10) 0.7669(2) 0.8730(4) 0.0367(10) Uani 1 1 d . . . . .
H008 H 0.438841 0.813794 0.899065 0.044 Uiso 1 1 calc R . . . .
C009 C 0.5965(10) 0.7535(2) 0.7819(4) 0.0344(10) Uani 1 1 d . . . . .
C00D C 0.4955(10) 0.6279(2) 0.7976(4) 0.0376(10) Uani 1 1 d . . . . .
H00D H 0.513587 0.581355 0.771033 0.045 Uiso 1 1 calc R . . . .
C00B C 0.3448(10) 0.6395(2) 0.8866(4) 0.0341(10) Uani 1 1 d . . . . .
C00C C 0.1989(11) 0.5783(2) 0.9382(4) 0.0407(11) Uani 1 1 d . . . . .
C00A C 0.3246(10) 0.7103(2) 0.9246(4) 0.0355(10) Uani 1 1 d . . . . .
H00C H 0.224793 0.719275 0.985334 0.043 Uiso 1 1 calc R . . . .


_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
Pb01 Cl02 2.8705(11) 3_766 ?
Pb01 Cl02 2.8705(11) . ?
Pb01 Cl03 2.9438(14) 1_455 ?
Pb01 Cl03 2.9438(14) 3_866 ?
Pb01 Cl03 2.8902(12) 3_766 ?
Pb01 Cl03 2.8902(12) . ?
S04 C009 1.730(5) . ?
O005 C00C 1.232(5) . ?
O006 C00C 1.291(5) . ?
N007 C009 1.358(5) . ?
N007 C00D 1.344(5) . ?
C008 C009 1.384(6) . ?
C008 C00A 1.378(6) . ?
C00D C00B 1.370(6) . ?
C00B C00C 1.481(6) . ?
C00B C00A 1.400(5) . ?

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
Cl02 Pb01 Cl02 180.0 3_766 . ?
Cl02 Pb01 Cl03 89.81(3) . . ?
Cl02 Pb01 Cl03 92.96(3) 3_766 1_455 ?
Cl02 Pb01 Cl03 89.81(3) 3_766 3_766 ?
Cl02 Pb01 Cl03 92.96(3) . 3_866 ?
Cl02 Pb01 Cl03 90.19(3) . 3_766 ?
Cl02 Pb01 Cl03 87.04(3) . 1_455 ?
Cl02 Pb01 Cl03 90.19(3) 3_766 . ?
Cl02 Pb01 Cl03 87.04(3) 3_766 3_866 ?
Cl03 Pb01 Cl03 84.27(4) . 3_866 ?
Cl03 Pb01 Cl03 95.73(4) 3_766 3_866 ?
Cl03 Pb01 Cl03 84.27(4) 3_766 1_455 ?
Cl03 Pb01 Cl03 95.73(4) . 1_455 ?
Cl03 Pb01 Cl03 180.00(3) 3_766 . ?
Cl03 Pb01 Cl03 180.0 3_866 1_455 ?
Pb01 Cl03 Pb01 95.72(4) . 1_655 ?
C00D N007 C009 123.4(4) . . ?
C00A C008 C009 119.5(4) . . ?
N007 C009 S04 116.2(3) . . ?
N007 C009 C008 118.2(4) . . ?
C008 C009 S04 125.7(3) . . ?
N007 C00D C00B 119.9(4) . . ?
C00D C00B C00C 120.1(4) . . ?
C00D C00B C00A 118.4(4) . . ?
C00A C00B C00C 121.5(4) . . ?
O005 C00C O006 124.5(5) . . ?
O005 C00C C00B 119.6(4) . . ?
O006 C00C C00B 116.0(4) . . ?
C008 C00A C00B 120.6(4) . . ?

_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_mo_0825br1_0m
_database_code_depnum_ccdc_archive 'CCDC 2314918'
loop_
_audit_author_name
_audit_author_address
PbSCNBr
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-12-17 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_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         'Br4 Pb, 2(C6 H6 N O2 S)'
_chemical_formula_sum            'C12 H12 Br4 N2 O4 Pb S2'
_chemical_formula_weight         839.19
_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'
N N 0.0061 0.0033 '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'
Pb Pb -3.3944 10.1111 '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                   4.4621(4)
_cell_length_b                   19.0334(17)
_cell_length_c                   12.5804(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.489(4)
_cell_angle_gamma                90
_cell_volume                     1056.73(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2435
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.528
_cell_measurement_theta_min      3.275
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.762
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_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    2.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15564
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         3.275
_diffrn_ambient_temperature      299.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1759
_reflns_number_total             2435
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.036
_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)+(0.0206P)²+0.2469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All S(H) groups
2. Restrained distances
 O006-H006
 1 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N005(H005), C008(H008), C00A(H00A), C00B(H00B)
3.b Idealised tetrahedral OH refined as rotating group:
 S004(H004)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Pb01 Pb 1.000000 0.500000 0.000000 0.04168(11) Uani 1 2 d S T P . .
Br02 Br 1.01681(15) 0.65030(3) 0.07129(6) 0.04916(18) Uani 1 1 d . . . . .
Br03 Br 0.57598(16) 0.46301(3) 0.15787(6) 0.05230(19) Uani 1 1 d . . . . .
S004 S 0.7720(5) 0.80776(10) 0.22217(18) 0.0690(6) Uani 1 1 d . . . . .
H004 H 0.791596 0.784873 0.134592 0.083 Uiso 1 1 calc GR . . . .
N005 N 0.6251(12) 0.6773(3) 0.2636(4) 0.0533(14) Uani 1 1 d . . . . .
H005 H 0.718336 0.668098 0.210115 0.064 Uiso 1 1 calc R . . . .
O006 O 0.0713(14) 0.5893(3) 0.5236(5) 0.0789(17) Uani 1 1 d D . . . .
O007 O 0.2211(14) 0.5167(3) 0.4034(5) 0.0849(18) Uani 1 1 d . . . . .
C008 C 0.5023(15) 0.6245(4) 0.3111(6) 0.0549(17) Uani 1 1 d . . . . .
H008 H 0.518209 0.578891 0.285801 0.066 Uiso 1 1 calc R . . . .
C009 C 0.3522(14) 0.6365(3) 0.3971(6) 0.0499(16) Uani 1 1 d . . . . .
C00A C 0.3406(16) 0.7050(3) 0.4334(6) 0.0562(18) Uani 1 1 d . . . . .
H00A H 0.247011 0.714393 0.493220 0.067 Uiso 1 1 calc R . . . .
C00B C 0.4638(15) 0.7587(3) 0.3831(6) 0.0555(18) Uani 1 1 d . . . . .
H00B H 0.449560 0.804586 0.407451 0.067 Uiso 1 1 calc R . . . .
C00C C 0.6104(14) 0.7452(3) 0.2956(5) 0.0506(16) Uani 1 1 d . . . . .
C00D C 0.2081(17) 0.5769(4) 0.4452(6) 0.0597(19) Uani 1 1 d . . . . .
H006 H -0.03(3) 0.549(5) 0.555(11) 0.26(8) Uiso 1 1 d 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
Pb01 Br02 2.9956(6) 3_765 ?
Pb01 Br02 2.9956(6) . ?
Pb01 Br03 3.0884(8) 3_665 ?
Pb01 Br03 3.0884(8) 1_655 ?
Pb01 Br03 3.0215(6) 3_765 ?
Pb01 Br03 3.0215(6) . ?
S004 H004 1.2000 . ?
S004 C00C 1.728(7) . ?
N005 H005 0.8600 . ?
N005 C008 1.329(8) . ?
N005 C00C 1.358(7) . ?
O006 C00D 1.257(7) . ?
O006 H006 1.00(2) . ?
O007 C00D 1.265(7) . ?
C008 H008 0.9300 . ?
C008 C009 1.373(8) . ?
C009 C00A 1.385(8) . ?
C009 C00D 1.476(9) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.362(9) . ?
C00B H00B 0.9300 . ?
C00B C00C 1.385(8) . ?

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
Br02 Pb01 Br02 180.0 3_765 . ?
Br02 Pb01 Br03 90.927(16) . . ?
Br02 Pb01 Br03 92.492(18) 3_765 3_665 ?
Br02 Pb01 Br03 90.926(16) 3_765 3_765 ?
Br02 Pb01 Br03 92.492(18) . 1_655 ?
Br02 Pb01 Br03 89.074(16) . 3_765 ?
Br02 Pb01 Br03 87.508(18) . 3_665 ?
Br02 Pb01 Br03 89.073(16) 3_765 . ?
Br02 Pb01 Br03 87.508(18) 3_765 1_655 ?
Br03 Pb01 Br03 180.0 1_655 3_665 ?
Br03 Pb01 Br03 86.18(2) 3_765 1_655 ?
Br03 Pb01 Br03 86.18(2) . 3_665 ?
Br03 Pb01 Br03 180.0 3_765 . ?
Br03 Pb01 Br03 93.82(2) 3_765 3_665 ?
Br03 Pb01 Br03 93.82(2) . 1_655 ?
Pb01 Br03 Pb01 93.82(2) . 1_455 ?
C00C S004 H004 109.5 . . ?
C008 N005 H005 118.4 . . ?
C008 N005 C00C 123.1(5) . . ?
C00C N005 H005 118.4 . . ?
C00D O006 H006 118(8) . . ?
N005 C008 H008 119.7 . . ?
N005 C008 C009 120.6(6) . . ?
C009 C008 H008 119.7 . . ?
C008 C009 C00A 117.6(6) . . ?
C008 C009 C00D 119.2(6) . . ?
C00A C009 C00D 123.2(6) . . ?
C009 C00A H00A 119.5 . . ?
C00B C00A C009 121.1(6) . . ?
C00B C00A H00A 119.5 . . ?
C00A C00B H00B 120.0 . . ?
C00A C00B C00C 120.0(6) . . ?
C00C C00B H00B 120.0 . . ?
N005 C00C S004 117.1(5) . . ?
N005 C00C C00B 117.5(6) . . ?
C00B C00C S004 125.4(5) . . ?
O006 C00D O007 123.6(7) . . ?
O006 C00D C009 118.0(6) . . ?
O007 C00D C009 118.4(6) . . ?

_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_mo_0825i_0m
_database_code_depnum_ccdc_archive 'CCDC 2314919'
loop_
_audit_author_name
_audit_author_address
PbSCNI
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2023-12-17 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_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         'I4 Pb, 2(C6 H6 N O2 S)'
_chemical_formula_sum            'C12 H12 I4 N2 O4 Pb S2'
_chemical_formula_weight         1027.15
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pb Pb -3.3944 10.1111 '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                   4.6903(3)
_cell_length_b                   19.9065(16)
_cell_length_c                   12.8200(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.393(3)
_cell_angle_gamma                90
_cell_volume                     1180.92(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21338
_cell_measurement_temperature    299.9
_cell_measurement_theta_max      27.507
_cell_measurement_theta_min      3.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.566
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21338
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         3.380
_diffrn_ambient_temperature      299.9
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2242
_reflns_number_total             2705
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00148(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.098
_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)+(0.0118P)²+1.3701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0522
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All S(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O005-H005
 1 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N006(H006), C009(H009), C00B(H00B), C00D(H00D)
3.b Tetrahedral OH refined with riding coordinates:
 O005(H005)
3.c Idealised tetrahedral OH refined as rotating group:
 S004(H004)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Pb01 Pb 0.000000 0.500000 1.000000 0.04364(10) Uani 1 2 d S T P . .
I002 I -0.03455(8) 0.65134(2) 0.91594(3) 0.04701(11) Uani 1 1 d . . . . .
I003 I 0.41399(8) 0.45785(2) 0.83432(3) 0.04909(11) Uani 1 1 d . . . . .
S004 S 0.2048(4) 0.79418(8) 0.74640(16) 0.0776(5) Uani 1 1 d . . . . .
H004 H 0.215445 0.847794 0.704429 0.093 Uiso 1 1 calc GR . . . .
O005 O 0.9323(11) 0.5864(2) 0.4736(4) 0.0859(15) Uani 1 1 d D . . . .
H005 H 0.971452 0.551491 0.445079 0.129 Uiso 1 1 calc DR . . . .
N006 N 0.3577(10) 0.6701(2) 0.7112(4) 0.0559(12) Uani 1 1 d . . . . .
H006 H 0.260492 0.661465 0.761031 0.067 Uiso 1 1 calc R . . . .
O007 O 0.7735(12) 0.5164(2) 0.5870(4) 0.0896(16) Uani 1 1 d . . . . .
C008 C 0.7882(14) 0.5728(3) 0.5465(5) 0.0613(15) Uani 1 1 d . . . . .
C009 C 0.5172(12) 0.7475(3) 0.5951(5) 0.0630(17) Uani 1 1 d . . . . .
H009 H 0.527357 0.791113 0.570014 0.076 Uiso 1 1 calc R . . . .
C00A C 0.6341(12) 0.6298(3) 0.5882(5) 0.0551(14) Uani 1 1 d . . . . .
C00B C 0.4875(13) 0.6191(3) 0.6696(5) 0.0582(15) Uani 1 1 d . . . . .
H00B H 0.477174 0.575971 0.696737 0.070 Uiso 1 1 calc R . . . .
C00C C 0.3718(12) 0.7342(3) 0.6790(5) 0.0577(15) Uani 1 1 d . . . . .
C00D C 0.6443(13) 0.6963(3) 0.5501(5) 0.0661(17) Uani 1 1 d . . . . .
H00D H 0.739510 0.705018 0.493309 0.079 Uiso 1 1 calc R . . . .


_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
Pb01 I002 3.1947(4) 3_567 ?
Pb01 I002 3.1948(4) . ?
Pb01 I003 3.2961(4) 3_667 ?
Pb01 I003 3.2143(4) . ?
Pb01 I003 3.2143(4) 3_567 ?
Pb01 I003 3.2961(4) 1_455 ?
S004 H004 1.2000 . ?
S004 C00C 1.734(7) . ?
O005 H005 0.8200 . ?
O005 C008 1.268(7) . ?
N006 H006 0.8600 . ?
N006 C00B 1.339(8) . ?
N006 C00C 1.347(7) . ?
O007 C008 1.245(7) . ?
C008 C00A 1.490(9) . ?
C009 H009 0.9300 . ?
C009 C00C 1.390(8) . ?
C009 C00D 1.356(9) . ?
C00A C00B 1.358(8) . ?
C00A C00D 1.415(8) . ?
C00B H00B 0.9300 . ?
C00D H00D 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
I002 Pb01 I002 180.0 3_567 . ?
I002 Pb01 I003 91.494(9) . . ?
I002 Pb01 I003 88.191(9) 3_567 1_455 ?
I002 Pb01 I003 91.493(9) 3_567 3_567 ?
I002 Pb01 I003 88.190(9) . 3_667 ?
I002 Pb01 I003 88.506(9) . 3_567 ?
I002 Pb01 I003 91.810(9) . 1_455 ?
I002 Pb01 I003 88.506(9) 3_567 . ?
I002 Pb01 I003 91.809(9) 3_567 3_667 ?
I003 Pb01 I003 180.0 3_667 1_455 ?
I003 Pb01 I003 87.827(11) . 3_667 ?
I003 Pb01 I003 92.173(11) . 1_455 ?
I003 Pb01 I003 180.0 3_567 . ?
I003 Pb01 I003 87.827(11) 3_567 1_455 ?
I003 Pb01 I003 92.173(11) 3_567 3_667 ?
Pb01 I003 Pb01 92.172(11) . 1_655 ?
C00C S004 H004 109.5 . . ?
C008 O005 H005 109.5 . . ?
C00B N006 H006 118.4 . . ?
C00B N006 C00C 123.3(5) . . ?
C00C N006 H006 118.4 . . ?
O005 C008 C00A 116.8(6) . . ?
O007 C008 O005 124.9(7) . . ?
O007 C008 C00A 118.3(6) . . ?
C00C C009 H009 120.3 . . ?
C00D C009 H009 120.3 . . ?
C00D C009 C00C 119.5(6) . . ?
C00B C00A C008 119.5(5) . . ?
C00B C00A C00D 117.5(6) . . ?
C00D C00A C008 122.9(5) . . ?
N006 C00B C00A 120.5(5) . . ?
N006 C00B H00B 119.7 . . ?
C00A C00B H00B 119.7 . . ?
N006 C00C S004 116.8(4) . . ?
N006 C00C C009 118.2(6) . . ?
C009 C00C S004 125.0(5) . . ?
C009 C00D C00A 120.9(6) . . ?
C009 C00D H00D 119.5 . . ?
C00A C00D H00D 119.5 . . ?

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
O005 C008 C00A C00B -176.9(6) . . . . ?
O005 C008 C00A C00D -0.1(9) . . . . ?
O007 C008 C00A C00B 1.2(9) . . . . ?
O007 C008 C00A C00D 177.9(6) . . . . ?
C008 C00A C00B N006 177.2(5) . . . . ?
C008 C00A C00D C009 -175.4(6) . . . . ?
C00B N006 C00C S004 -177.0(4) . . . . ?
C00B N006 C00C C009 3.1(8) . . . . ?
C00B C00A C00D C009 1.4(9) . . . . ?
C00C N006 C00B C00A -2.5(9) . . . . ?
C00C C009 C00D C00A -0.8(9) . . . . ?
C00D C009 C00C S004 178.7(5) . . . . ?
C00D C009 C00C N006 -1.3(9) . . . . ?
C00D C00A C00B N006 0.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
