# Supplementary Information (SI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2389314'
loop_
_audit_author_name
_audit_author_address
'In-Hyeok Park'
;Chungnam National University
South Korea
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2024-11-25 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         
'2(C40 H48 Cl O10 Pb S4), 2(Cl O4), C H2 Cl2, C N, C H3'
_chemical_formula_sum            'C83 H101 Cl6 N O28 Pb2 S8'
_chemical_formula_weight         2444.20

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.4259(2)
_cell_length_b                   21.5068(3)
_cell_length_c                   15.6995(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.9730(10)
_cell_angle_gamma                90
_cell_volume                     4795.40(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5277
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.13

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.923
_shelx_estimated_absorpt_T_min   0.453
_shelx_estimated_absorpt_T_max   0.591
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5018
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus X-ray sources'
_diffrn_measurement_device_type  'PHOTON detectors'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42433
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.570
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9419
_reflns_number_gt                7346
_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. 
  
 _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       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.0285P)²+2.7991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         9419
_refine_ls_number_parameters     605
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_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
Pb1 Pb 0.84744(2) 0.61299(2) 0.70285(2) 0.02408(6) Uani 1 1 d . . . . .
Cl1 Cl 0.88582(8) 0.76776(6) 0.86719(8) 0.0307(3) Uani 1 1 d . . . . .
Cl2 Cl 0.78568(10) 0.57544(7) 0.39029(10) 0.0482(4) Uani 1 1 d . . . . .
S1 S 0.80557(8) 0.48097(6) 0.69229(8) 0.0263(3) Uani 1 1 d . . . . .
S2 S 1.00714(8) 0.54108(6) 0.68868(8) 0.0272(3) Uani 1 1 d . . . . .
S3 S 0.98007(8) 0.56888(6) 0.88063(8) 0.0243(3) Uani 1 1 d . . . . .
S4 S 0.74222(8) 0.57629(6) 0.82806(8) 0.0268(3) Uani 1 1 d . . . . .
O1 O 0.6538(2) 0.60395(14) 0.5815(2) 0.0280(8) Uani 1 1 d . . . . .
O2 O 0.7674(2) 0.71050(15) 0.5780(2) 0.0322(8) Uani 1 1 d . . . . .
O3 O 0.9651(2) 0.69516(15) 0.6415(2) 0.0346(8) Uani 1 1 d . . . . .
O4 O 1.1171(2) 0.65877(16) 1.0872(2) 0.0292(8) Uani 1 1 d . . . . .
O5 O 0.9839(2) 0.66277(15) 1.1746(2) 0.0289(8) Uani 1 1 d . . . . .
O6 O 0.7837(2) 0.64032(17) 1.0683(2) 0.0336(8) Uani 1 1 d . . . . .
O7 O 0.9264(3) 0.74284(18) 0.9590(2) 0.0501(11) Uani 1 1 d . . . . .
O8 O 0.8413(3) 0.71877(17) 0.8023(2) 0.0458(10) Uani 1 1 d . . . . .
O9 O 0.9575(3) 0.7957(2) 0.8433(3) 0.0613(12) Uani 1 1 d . . . . .
O10 O 0.8174(3) 0.81328(19) 0.8625(3) 0.0551(11) Uani 1 1 d . . . . .
O11 O 0.8656(3) 0.5954(4) 0.3761(4) 0.127(3) Uani 1 1 d . . . . .
O12 O 0.7049(3) 0.60827(18) 0.3297(3) 0.0509(11) Uani 1 1 d . . . . .
O13 O 0.7692(4) 0.5100(2) 0.3773(4) 0.113(2) Uani 1 1 d . . . . .
O14 O 0.8022(3) 0.58899(19) 0.4857(2) 0.0528(11) Uani 1 1 d . . . . .
C1 C 0.5942(3) 0.5637(2) 0.6026(3) 0.0280(11) Uani 1 1 d . . . . .
C2 C 0.5175(3) 0.5837(3) 0.6198(3) 0.0370(13) Uani 1 1 d . . . . .
H2A H 0.502814 0.626768 0.617374 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4622(4) 0.5403(3) 0.6405(3) 0.0408(14) Uani 1 1 d . . . . .
H3A H 0.408927 0.553684 0.651796 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4838(4) 0.4773(3) 0.6450(3) 0.0428(14) Uani 1 1 d . . . . .
H4A H 0.446240 0.447656 0.659799 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5608(3) 0.4586(3) 0.6274(3) 0.0354(13) Uani 1 1 d . . . . .
H5A H 0.575943 0.415632 0.630518 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6168(3) 0.5008(2) 0.6055(3) 0.0274(11) Uani 1 1 d . . . . .
C7 C 0.6994(3) 0.4783(2) 0.5854(3) 0.0269(11) Uani 1 1 d . . . . .
H7B H 0.707722 0.504970 0.537822 0.032 Uiso 1 1 calc R U . . .
H7C H 0.687956 0.435148 0.561570 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8923(3) 0.4411(2) 0.6608(3) 0.0310(12) Uani 1 1 d . . . . .
H8B H 0.941273 0.423895 0.717785 0.037 Uiso 1 1 calc R U . . .
H8C H 0.861114 0.405506 0.620441 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9408(3) 0.4801(2) 0.6114(3) 0.0303(12) Uani 1 1 d . . . . .
H9B H 0.893290 0.498437 0.554530 0.036 Uiso 1 1 calc R U . . .
H9C H 0.983557 0.453631 0.593601 0.036 Uiso 1 1 calc R U . . .
C10 C 1.0507(3) 0.5878(2) 0.6170(3) 0.0318(12) Uani 1 1 d . . . . .
H10B H 1.090896 0.562287 0.594612 0.038 Uiso 1 1 calc R U . . .
H10C H 0.997370 0.604252 0.562699 0.038 Uiso 1 1 calc R U . . .
C11 C 1.1065(3) 0.6402(2) 0.6756(3) 0.0283(11) Uani 1 1 d . . . . .
C12 C 1.2035(4) 0.6363(3) 0.7222(4) 0.0391(13) Uani 1 1 d . . . . .
H12B H 1.234949 0.599147 0.718090 0.047 Uiso 1 1 calc R U . . .
C13 C 1.2552(4) 0.6852(3) 0.7745(4) 0.0449(15) Uani 1 1 d . . . . .
H13B H 1.321529 0.681517 0.805813 0.054 Uiso 1 1 calc R U . . .
C14 C 1.2107(4) 0.7393(3) 0.7813(4) 0.0390(13) Uani 1 1 d . . . . .
H14B H 1.246636 0.773225 0.816319 0.047 Uiso 1 1 calc R U . . .
C15 C 1.1138(4) 0.7446(3) 0.7373(3) 0.0369(13) Uani 1 1 d . . . . .
H15A H 1.082805 0.781658 0.742747 0.044 Uiso 1 1 calc R U . . .
C16 C 1.0627(3) 0.6951(2) 0.6852(3) 0.0305(12) Uani 1 1 d . . . . .
C17 C 0.9197(3) 0.7545(2) 0.6130(4) 0.0344(12) Uani 1 1 d . . . . .
H17A H 0.957509 0.781269 0.589334 0.041 Uiso 1 1 calc R U . . .
H17B H 0.912914 0.775716 0.666004 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8255(4) 0.7425(2) 0.5389(3) 0.0352(13) Uani 1 1 d . . . . .
H18A H 0.795545 0.782394 0.511203 0.042 Uiso 1 1 calc R U . . .
H18B H 0.832218 0.716831 0.489497 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6756(3) 0.6982(2) 0.5104(3) 0.0369(13) Uani 1 1 d . . . . .
H19A H 0.680178 0.671740 0.460724 0.044 Uiso 1 1 calc R U . . .
H19B H 0.644711 0.737730 0.482307 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6184(3) 0.6660(2) 0.5547(4) 0.0358(13) Uani 1 1 d . . . . .
H20A H 0.621412 0.689600 0.609941 0.043 Uiso 1 1 calc R U . . .
H20B H 0.551820 0.664056 0.510829 0.043 Uiso 1 1 calc R U . . .
C21 C 1.1853(3) 0.6273(2) 1.0701(3) 0.0244(11) Uani 1 1 d . . . . .
C22 C 1.2726(3) 0.6111(2) 1.1373(3) 0.0297(11) Uani 1 1 d . . . . .
H22A H 1.289249 0.623968 1.199582 0.036 Uiso 1 1 calc R U . . .
C23 C 1.3351(3) 0.5763(3) 1.1133(3) 0.0336(13) Uani 1 1 d . . . . .
H23A H 1.394081 0.564708 1.159590 0.040 Uiso 1 1 calc R U . . .
C24 C 1.3124(3) 0.5583(2) 1.0227(3) 0.0342(13) Uani 1 1 d . . . . .
H24A H 1.355142 0.533930 1.006703 0.041 Uiso 1 1 calc R U . . .
C25 C 1.2262(3) 0.5764(2) 0.9550(3) 0.0309(12) Uani 1 1 d . . . . .
H25A H 1.211053 0.565014 0.892314 0.037 Uiso 1 1 calc R U . . .
C26 C 1.1630(3) 0.6103(2) 0.9775(3) 0.0239(10) Uani 1 1 d . . . . .
C27 C 1.0695(3) 0.6300(2) 0.9044(3) 0.0259(11) Uani 1 1 d . . . . .
H27A H 1.077963 0.640224 0.846581 0.031 Uiso 1 1 calc R U . . .
H27B H 1.047400 0.668042 0.925330 0.031 Uiso 1 1 calc R U . . .
C28 C 0.9268(3) 0.5831(2) 0.9636(3) 0.0249(11) Uani 1 1 d . . . . .
H28A H 0.969443 0.569212 1.026012 0.030 Uiso 1 1 calc R U . . .
H28B H 0.914152 0.628054 0.966265 0.030 Uiso 1 1 calc R U . . .
C29 C 0.8353(3) 0.5465(2) 0.9310(3) 0.0256(11) Uani 1 1 d . . . . .
H29A H 0.812318 0.545623 0.981713 0.031 Uiso 1 1 calc R U . . .
H29B H 0.848735 0.503098 0.919098 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7033(3) 0.6432(2) 0.8760(3) 0.0292(11) Uani 1 1 d . . . . .
H30A H 0.758719 0.667919 0.914939 0.035 Uiso 1 1 calc R U . . .
H30B H 0.662400 0.670055 0.824908 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6498(3) 0.6222(2) 0.9333(3) 0.0305(12) Uani 1 1 d . . . . .
C32 C 0.5557(4) 0.6048(3) 0.8909(4) 0.0451(15) Uani 1 1 d . . . . .
H32A H 0.525659 0.606410 0.825354 0.054 Uiso 1 1 calc R U . . .
C33 C 0.5053(4) 0.5856(3) 0.9409(4) 0.0566(18) Uani 1 1 d . . . . .
H33A H 0.441142 0.573688 0.910566 0.068 Uiso 1 1 calc R U . . .
C34 C 0.5488(4) 0.5836(3) 1.0359(4) 0.0478(16) Uani 1 1 d . . . . .
H34A H 0.513717 0.570844 1.070956 0.057 Uiso 1 1 calc R U . . .
C35 C 0.6422(4) 0.5999(3) 1.0815(4) 0.0402(14) Uani 1 1 d . . . . .
H35A H 0.671727 0.597102 1.146984 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6925(3) 0.6203(2) 1.0300(3) 0.0310(12) Uani 1 1 d . . . . .
C37 C 0.8276(3) 0.6451(3) 1.1674(3) 0.0400(14) Uani 1 1 d . . . . .
H37A H 0.850806 0.603921 1.194895 0.048 Uiso 1 1 calc R U . . .
H37B H 0.781673 0.660403 1.192395 0.048 Uiso 1 1 calc R U . . .
C38 C 0.9073(3) 0.6895(3) 1.1900(4) 0.0419(15) Uani 1 1 d . . . . .
H38A H 0.885756 0.727251 1.151424 0.050 Uiso 1 1 calc R U . . .
H38B H 0.928476 0.702110 1.255712 0.050 Uiso 1 1 calc R U . . .
C39 C 1.0532(3) 0.7085(2) 1.1844(3) 0.0279(11) Uani 1 1 d . . . . .
H39A H 1.069951 0.730153 1.244368 0.033 Uiso 1 1 calc R U . . .
H39B H 1.027623 0.739744 1.134391 0.033 Uiso 1 1 calc R U . . .
C40 C 1.1393(3) 0.6791(2) 1.1799(3) 0.0267(11) Uani 1 1 d . . . . .
H40A H 1.191520 0.709634 1.198155 0.032 Uiso 1 1 calc R U . . .
H40B H 1.159374 0.643355 1.222901 0.032 Uiso 1 1 calc R U . . .
Cl1S Cl 0.7354(2) 0.35096(16) 0.4512(2) 0.0556(8) Uani 0.5 1 d . . P A 1
Cl2S Cl 0.9231(8) 0.2933(5) 0.5404(7) 0.098(3) Uani 0.5 1 d . . P A 1
C1S C 0.8101(7) 0.2852(4) 0.4782(7) 0.025(2) Uani 0.5 1 d . U P A 1
H1SA H 0.785258 0.255188 0.510772 0.030 Uiso 0.5 1 calc R U P A 1
H1SB H 0.803685 0.265671 0.418939 0.030 Uiso 0.5 1 calc R U P A 1
N1S N 0.9947(7) 0.2998(4) 0.5588(7) 0.036(2) Uani 0.5 1 d . U P B 2
C2S C 0.9201(14) 0.2980(11) 0.5496(18) 0.019(2) Uani 0.5 1 d . U P B 2
C3S C 0.7982(6) 0.2863(4) 0.5262(7) 0.0239(19) Uani 0.5 1 d . U P B 2
H3SA H 0.769800 0.325929 0.532389 0.036 Uiso 0.5 1 calc R U P B 2
H3SB H 0.791939 0.256190 0.570249 0.036 Uiso 0.5 1 calc R U P B 2
H3SC H 0.766078 0.270480 0.463068 0.036 Uiso 0.5 1 calc R U P B 2


_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
Pb1 O2 2.806(3) . ?
Pb1 O1 2.854(3) . ?
Pb1 S3 2.9015(11) . ?
Pb1 S1 2.9022(13) . ?
Pb1 S2 2.9897(12) . ?
Pb1 S4 3.1003(12) . ?
Cl1 O10 1.420(4) . ?
Cl1 O9 1.431(4) . ?
Cl1 O7 1.432(4) . ?
Cl1 O8 1.440(3) . ?
Cl2 O11 1.403(5) . ?
Cl2 O12 1.425(4) . ?
Cl2 O13 1.430(5) . ?
Cl2 O14 1.447(4) . ?
S1 C8 1.814(5) . ?
S1 C7 1.832(4) . ?
S2 C9 1.809(5) . ?
S2 C10 1.822(5) . ?
S3 C28 1.816(5) . ?
S3 C27 1.836(4) . ?
S4 C29 1.809(4) . ?
S4 C30 1.830(5) . ?
O1 C1 1.394(6) . ?
O1 C20 1.441(5) . ?
O2 C19 1.424(5) . ?
O2 C18 1.444(6) . ?
O3 C16 1.390(6) . ?
O3 C17 1.439(6) . ?
O4 C21 1.364(5) . ?
O4 C40 1.427(5) . ?
O5 C39 1.416(5) . ?
O5 C38 1.418(6) . ?
O6 C36 1.366(5) . ?
O6 C37 1.437(6) . ?
C1 C2 1.382(7) . ?
C1 C6 1.391(7) . ?
C2 C3 1.388(8) . ?
C3 C4 1.390(8) . ?
C4 C5 1.380(7) . ?
C5 C6 1.385(7) . ?
C6 C7 1.508(6) . ?
C8 C9 1.521(7) . ?
C10 C11 1.497(7) . ?
C11 C12 1.388(7) . ?
C11 C16 1.397(7) . ?
C12 C13 1.381(8) . ?
C13 C14 1.376(8) . ?
C14 C15 1.385(7) . ?
C15 C16 1.387(7) . ?
C17 C18 1.488(7) . ?
C19 C20 1.490(7) . ?
C21 C22 1.392(6) . ?
C21 C26 1.406(6) . ?
C22 C23 1.383(7) . ?
C23 C24 1.381(7) . ?
C24 C25 1.396(7) . ?
C25 C26 1.369(7) . ?
C26 C27 1.512(6) . ?
C28 C29 1.520(6) . ?
C30 C31 1.509(6) . ?
C31 C32 1.391(7) . ?
C31 C36 1.400(7) . ?
C32 C33 1.368(8) . ?
C33 C34 1.377(8) . ?
C34 C35 1.380(7) . ?
C35 C36 1.392(7) . ?
C37 C38 1.486(7) . ?
C39 C40 1.498(6) . ?
Cl1S C1S 1.767(10) . ?
Cl2S C1S 1.641(14) . ?
N1S C2S 1.10(2) . ?
C2S C3S 1.79(2) . ?

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
O2 Pb1 O1 61.58(9) . . ?
O2 Pb1 S3 150.35(7) . . ?
O1 Pb1 S3 141.35(7) . . ?
O2 Pb1 S1 131.58(7) . . ?
O1 Pb1 S1 75.15(7) . . ?
S3 Pb1 S1 78.04(3) . . ?
O2 Pb1 S2 119.04(7) . . ?
O1 Pb1 S2 126.39(7) . . ?
S3 Pb1 S2 67.06(3) . . ?
S1 Pb1 S2 70.19(3) . . ?
O2 Pb1 S4 115.88(7) . . ?
O1 Pb1 S4 74.65(7) . . ?
S3 Pb1 S4 69.75(3) . . ?
S1 Pb1 S4 68.11(3) . . ?
S2 Pb1 S4 124.47(3) . . ?
O10 Cl1 O9 109.3(3) . . ?
O10 Cl1 O7 109.5(2) . . ?
O9 Cl1 O7 110.0(2) . . ?
O10 Cl1 O8 109.2(2) . . ?
O9 Cl1 O8 109.1(2) . . ?
O7 Cl1 O8 109.8(2) . . ?
O11 Cl2 O12 109.6(3) . . ?
O11 Cl2 O13 113.4(4) . . ?
O12 Cl2 O13 109.4(3) . . ?
O11 Cl2 O14 107.0(3) . . ?
O12 Cl2 O14 110.2(2) . . ?
O13 Cl2 O14 107.2(3) . . ?
C8 S1 C7 103.1(2) . . ?
C8 S1 Pb1 107.87(17) . . ?
C7 S1 Pb1 100.54(16) . . ?
C9 S2 C10 103.6(2) . . ?
C9 S2 Pb1 99.11(16) . . ?
C10 S2 Pb1 105.88(17) . . ?
C28 S3 C27 104.4(2) . . ?
C28 S3 Pb1 106.73(15) . . ?
C27 S3 Pb1 98.79(15) . . ?
C29 S4 C30 100.6(2) . . ?
C29 S4 Pb1 103.13(15) . . ?
C30 S4 Pb1 113.42(16) . . ?
C1 O1 C20 115.8(4) . . ?
C1 O1 Pb1 120.0(2) . . ?
C20 O1 Pb1 108.1(3) . . ?
C19 O2 C18 111.9(4) . . ?
C19 O2 Pb1 114.9(3) . . ?
C18 O2 Pb1 118.5(3) . . ?
C16 O3 C17 117.1(4) . . ?
C21 O4 C40 117.2(3) . . ?
C39 O5 C38 110.1(4) . . ?
C36 O6 C37 118.0(4) . . ?
C2 C1 C6 121.3(5) . . ?
C2 C1 O1 123.1(5) . . ?
C6 C1 O1 115.6(4) . . ?
C1 C2 C3 119.2(5) . . ?
C2 C3 C4 120.7(5) . . ?
C5 C4 C3 118.9(5) . . ?
C4 C5 C6 121.8(5) . . ?
C5 C6 C1 118.2(5) . . ?
C5 C6 C7 120.0(5) . . ?
C1 C6 C7 121.8(4) . . ?
C6 C7 S1 109.0(3) . . ?
C9 C8 S1 116.1(3) . . ?
C8 C9 S2 108.7(3) . . ?
C11 C10 S2 107.3(3) . . ?
C12 C11 C16 117.5(5) . . ?
C12 C11 C10 121.4(5) . . ?
C16 C11 C10 121.0(4) . . ?
C13 C12 C11 121.4(5) . . ?
C14 C13 C12 120.1(5) . . ?
C13 C14 C15 120.3(5) . . ?
C14 C15 C16 119.1(5) . . ?
C15 C16 O3 123.2(5) . . ?
C15 C16 C11 121.6(5) . . ?
O3 C16 C11 115.1(4) . . ?
O3 C17 C18 107.4(4) . . ?
O2 C18 C17 109.2(4) . . ?
O2 C19 C20 109.6(4) . . ?
O1 C20 C19 110.0(4) . . ?
O4 C21 C22 124.5(4) . . ?
O4 C21 C26 115.9(4) . . ?
C22 C21 C26 119.5(4) . . ?
C23 C22 C21 120.0(5) . . ?
C24 C23 C22 120.6(4) . . ?
C23 C24 C25 119.3(5) . . ?
C26 C25 C24 120.9(5) . . ?
C25 C26 C21 119.6(4) . . ?
C25 C26 C27 121.2(4) . . ?
C21 C26 C27 119.2(4) . . ?
C26 C27 S3 111.8(3) . . ?
C29 C28 S3 107.0(3) . . ?
C28 C29 S4 115.2(3) . . ?
C31 C30 S4 110.7(3) . . ?
C32 C31 C36 118.2(5) . . ?
C32 C31 C30 120.4(5) . . ?
C36 C31 C30 121.4(4) . . ?
C33 C32 C31 121.8(5) . . ?
C32 C33 C34 119.0(5) . . ?
C33 C34 C35 121.5(5) . . ?
C34 C35 C36 119.0(5) . . ?
O6 C36 C35 123.7(4) . . ?
O6 C36 C31 115.9(4) . . ?
C35 C36 C31 120.4(4) . . ?
O6 C37 C38 107.6(4) . . ?
O5 C38 C37 111.5(4) . . ?
O5 C39 C40 110.3(4) . . ?
O4 C40 C39 108.2(4) . . ?
Cl2S C1S Cl1S 120.0(7) . . ?
N1S C2S C3S 173(2) . . ?

_refine_diff_density_max         0.944
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.115



