# Electronic Supplementary Material (ESI) 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 2360164'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;Tyumen State University
Russia
;
_audit_update_record             
;
2024-06-03 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H32 N12 O6 Pb2 S2'
_chemical_formula_sum            'C24 H32 N12 O6 Pb2 S2'
_chemical_formula_weight         1063.11

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   9.4676(7)
_cell_length_b                   11.3277(11)
_cell_length_c                   14.7065(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.769(3)
_cell_angle_gamma                90
_cell_volume                     1554.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.37

_exptl_crystal_description       plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    11.013
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_T_max  0.8902
_exptl_absorpt_process_details   SADABS

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81562
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.282
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4748
_reflns_number_gt                4086
_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       'APEX4 Software (Bruker, 2021)'
_computing_cell_refinement       'APEX4 Software (Bruker, 2021)'
_computing_data_reduction        'APEX4 Software (Bruker, 2021)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND, (Brandenburg, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.0103P)²+1.6286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4748
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_ref         0.0341
_refine_ls_wR_factor_gt          0.0325
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.74378(2) 0.20181(2) 0.20565(2) 0.01792(3) Uani 1 1 d . . . . .
S1 S 0.60660(7) 0.39811(6) 0.13000(4) 0.02259(12) Uani 1 1 d . . . . .
N1 N 0.6924(2) -0.01493(19) 0.15611(14) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.4987(2) 0.15666(18) 0.14511(13) 0.0160(4) Uani 1 1 d . . . . .
N3 N 0.3911(2) 0.24134(18) 0.14350(13) 0.0179(4) Uani 1 1 d . . . . .
N4 N 0.3260(2) 0.43429(19) 0.11983(15) 0.0244(5) Uani 1 1 d . . . . .
N5 N 0.3095(2) 0.0262(2) 0.09953(15) 0.0213(4) Uani 1 1 d . . . . .
H5A H 0.282(3) -0.041(3) 0.080(2) 0.026 Uiso 1 1 d . U . . .
H5B H 0.251(3) 0.083(3) 0.0952(19) 0.026 Uiso 1 1 d . U . . .
N6 N 0.9301(2) 0.1523(2) 0.04327(15) 0.0235(4) Uani 1 1 d . . . . .
O1 O 0.79869(18) 0.17859(17) 0.03976(12) 0.0268(4) Uani 1 1 d . . . . .
O2 O 1.00958(19) 0.14618(19) 0.12037(14) 0.0355(5) Uani 1 1 d . . . . .
O3 O 0.9753(3) 0.1327(2) -0.02871(15) 0.0430(6) Uani 1 1 d . . . . .
C1 C 0.7955(3) -0.0947(2) 0.15379(17) 0.0246(5) Uani 1 1 d . . . . .
H1 H 0.891927 -0.072943 0.176668 0.030 Uiso 1 1 d R U . . .
C2 C 0.7681(3) -0.2073(2) 0.11972(17) 0.0260(5) Uani 1 1 d . . . . .
H2 H 0.843978 -0.262007 0.119062 0.031 Uiso 1 1 d R U . . .
C3 C 0.6280(3) -0.2390(2) 0.08671(17) 0.0250(5) Uani 1 1 d . . . . .
H3 H 0.605910 -0.316097 0.063052 0.030 Uiso 1 1 d R U . . .
C4 C 0.5201(3) -0.1570(2) 0.08830(16) 0.0214(5) Uani 1 1 d . . . . .
H4 H 0.423019 -0.176926 0.065766 0.026 Uiso 1 1 d R U . . .
C5 C 0.5556(2) -0.0454(2) 0.12317(15) 0.0173(5) Uani 1 1 d . . . . .
C6 C 0.4497(2) 0.0513(2) 0.12321(15) 0.0160(4) Uani 1 1 d . . . . .
C7 C 0.4317(3) 0.3519(2) 0.13280(15) 0.0190(5) Uani 1 1 d . . . . .
C8 C 0.1782(3) 0.4021(3) 0.08239(19) 0.0306(6) Uani 1 1 d . . . . .
H8A H 0.167534 0.315197 0.084151 0.037 Uiso 1 1 d R U . . .
H8B H 0.154815 0.427770 0.017230 0.037 Uiso 1 1 d R U . . .
C9 C 0.0748(4) 0.4599(3) 0.1380(2) 0.0482(9) Uani 1 1 d . . . . .
H9A H -0.025121 0.442212 0.108924 0.058 Uiso 1 1 d R U . . .
H9B H 0.090605 0.427110 0.201291 0.058 Uiso 1 1 d R U . . .
C10 C 0.0974(4) 0.5927(3) 0.1424(2) 0.0513(10) Uani 1 1 d . . . . .
H10A H 0.035746 0.628157 0.183114 0.062 Uiso 1 1 d R U . . .
H10B H 0.069184 0.626662 0.079898 0.062 Uiso 1 1 d R U . . .
C11 C 0.2532(4) 0.6224(3) 0.1787(2) 0.0452(9) Uani 1 1 d . . . . .
H11A H 0.267028 0.708896 0.175560 0.054 Uiso 1 1 d R U . . .
H11B H 0.277393 0.598208 0.244136 0.054 Uiso 1 1 d R U . . .
C12 C 0.3527(3) 0.5613(2) 0.12396(19) 0.0319(6) Uani 1 1 d . . . . .
H12A H 0.338276 0.593887 0.060596 0.038 Uiso 1 1 d R U . . .
H12B H 0.453382 0.576204 0.152879 0.038 Uiso 1 1 d 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
Pb1 N2 2.3951(18) . ?
Pb1 N1 2.584(2) . ?
Pb1 O1 2.5927(18) . ?
Pb1 S1 2.7163(7) . ?
Pb1 N3 2.777(2) 2_655 ?
Pb1 O2 3.062(2) . ?
Pb1 O2 3.2200(18) 2_755 ?
Pb1 Pb1 4.8053(4) 2_755 ?
Pb1 Pb1 5.0053(4) 2_655 ?
S1 C7 1.744(3) . ?
N1 C1 1.335(3) . ?
N1 C5 1.349(3) . ?
N2 C6 1.301(3) . ?
N2 N3 1.397(3) . ?
N3 C7 1.327(3) . ?
N4 C7 1.358(3) . ?
N4 C12 1.460(4) . ?
N4 C8 1.460(3) . ?
N5 C6 1.344(3) . ?
N5 H5A 0.83(3) . ?
N5 H5B 0.84(3) . ?
N6 O3 1.228(3) . ?
N6 O2 1.252(3) . ?
N6 O1 1.271(3) . ?
C1 C2 1.379(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.485(3) . ?
C8 C9 1.525(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.519(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.519(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.507(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pb1 N1 64.41(6) . . ?
N2 Pb1 O1 87.98(6) . . ?
N1 Pb1 O1 72.33(6) . . ?
N2 Pb1 S1 69.93(5) . . ?
N1 Pb1 S1 127.47(5) . . ?
O1 Pb1 S1 81.72(4) . . ?
N2 Pb1 N3 77.51(6) . 2_655 ?
N1 Pb1 N3 106.76(6) . 2_655 ?
O1 Pb1 N3 163.89(6) . 2_655 ?
S1 Pb1 N3 86.70(4) . 2_655 ?
N2 Pb1 O2 127.99(6) . . ?
N1 Pb1 O2 79.48(6) . . ?
O1 Pb1 O2 44.25(5) . . ?
S1 Pb1 O2 111.71(4) . . ?
N3 Pb1 O2 151.84(5) 2_655 . ?
N2 Pb1 O2 141.24(6) . 2_755 ?
N1 Pb1 O2 96.58(6) . 2_755 ?
O1 Pb1 O2 119.58(5) . 2_755 ?
S1 Pb1 O2 135.85(4) . 2_755 ?
N3 Pb1 O2 76.50(6) 2_655 2_755 ?
O2 Pb1 O2 75.50(6) . 2_755 ?
N2 Pb1 Pb1 166.08(5) . 2_755 ?
N1 Pb1 Pb1 102.10(4) . 2_755 ?
O1 Pb1 Pb1 84.32(4) . 2_755 ?
S1 Pb1 Pb1 120.115(13) . 2_755 ?
N3 Pb1 Pb1 111.29(4) 2_655 2_755 ?
O2 Pb1 Pb1 41.33(4) . 2_755 ?
O2 Pb1 Pb1 38.89(4) 2_755 2_755 ?
N2 Pb1 Pb1 38.63(5) . 2_655 ?
N1 Pb1 Pb1 86.31(4) . 2_655 ?
O1 Pb1 Pb1 125.89(4) . 2_655 ?
S1 Pb1 Pb1 73.065(14) . 2_655 ?
N3 Pb1 Pb1 38.97(4) 2_655 2_655 ?
O2 Pb1 Pb1 164.84(4) . 2_655 ?
O2 Pb1 Pb1 111.68(4) 2_755 2_655 ?
Pb1 Pb1 Pb1 149.602(5) 2_755 2_655 ?
C7 S1 Pb1 97.73(9) . . ?
C1 N1 C5 118.7(2) . . ?
C1 N1 Pb1 123.16(17) . . ?
C5 N1 Pb1 117.89(16) . . ?
C6 N2 N3 113.39(18) . . ?
C6 N2 Pb1 124.79(15) . . ?
N3 N2 Pb1 121.17(14) . . ?
C7 N3 N2 115.13(19) . . ?
C7 N3 Pb1 115.38(15) . 2_655 ?
N2 N3 Pb1 107.98(13) . 2_655 ?
C7 N4 C12 123.6(2) . . ?
C7 N4 C8 121.2(2) . . ?
C12 N4 C8 114.2(2) . . ?
C6 N5 H5A 121(2) . . ?
C6 N5 H5B 118(2) . . ?
H5A N5 H5B 120(3) . . ?
O3 N6 O2 121.8(2) . . ?
O3 N6 O1 119.3(2) . . ?
O2 N6 O1 118.9(2) . . ?
N6 O1 Pb1 109.66(14) . . ?
N6 O2 Pb1 87.12(14) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 114.7(2) . . ?
C4 C5 C6 123.5(2) . . ?
N2 C6 N5 123.6(2) . . ?
N2 C6 C5 117.6(2) . . ?
N5 C6 C5 118.7(2) . . ?
N3 C7 N4 116.3(2) . . ?
N3 C7 S1 125.57(18) . . ?
N4 C7 S1 118.06(19) . . ?
N4 C8 C9 110.6(3) . . ?
N4 C8 H8A 109.5 . . ?
C9 C8 H8A 109.6 . . ?
N4 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 110.4(3) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 110.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 111.6(3) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N4 C12 C11 110.8(3) . . ?
N4 C12 H12A 109.5 . . ?
C11 C12 H12A 109.4 . . ?
N4 C12 H12B 109.5 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?

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
C6 N2 N3 C7 -157.2(2) . . . . ?
Pb1 N2 N3 C7 31.7(2) . . . . ?
C6 N2 N3 Pb1 72.27(19) . . . 2_655 ?
Pb1 N2 N3 Pb1 -98.86(13) . . . 2_655 ?
O3 N6 O1 Pb1 176.90(19) . . . . ?
O2 N6 O1 Pb1 -2.4(3) . . . . ?
O3 N6 O2 Pb1 -177.4(2) . . . . ?
O1 N6 O2 Pb1 2.0(2) . . . . ?
C5 N1 C1 C2 -0.5(4) . . . . ?
Pb1 N1 C1 C2 -174.20(18) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C1 N1 C5 C4 0.7(3) . . . . ?
Pb1 N1 C5 C4 174.78(17) . . . . ?
C1 N1 C5 C6 -176.3(2) . . . . ?
Pb1 N1 C5 C6 -2.3(3) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
C3 C4 C5 C6 176.4(2) . . . . ?
N3 N2 C6 N5 1.2(3) . . . . ?
Pb1 N2 C6 N5 171.99(17) . . . . ?
N3 N2 C6 C5 -179.78(19) . . . . ?
Pb1 N2 C6 C5 -9.0(3) . . . . ?
N1 C5 C6 N2 7.0(3) . . . . ?
C4 C5 C6 N2 -170.0(2) . . . . ?
N1 C5 C6 N5 -174.0(2) . . . . ?
C4 C5 C6 N5 9.0(3) . . . . ?
N2 N3 C7 N4 172.32(19) . . . . ?
Pb1 N3 C7 N4 -60.8(2) 2_655 . . . ?
N2 N3 C7 S1 -5.3(3) . . . . ?
Pb1 N3 C7 S1 121.59(16) 2_655 . . . ?
C12 N4 C7 N3 168.2(2) . . . . ?
C8 N4 C7 N3 -24.3(3) . . . . ?
C12 N4 C7 S1 -14.0(3) . . . . ?
C8 N4 C7 S1 153.47(19) . . . . ?
Pb1 S1 C7 N3 -16.9(2) . . . . ?
Pb1 S1 C7 N4 165.50(17) . . . . ?
C7 N4 C8 C9 134.6(2) . . . . ?
C12 N4 C8 C9 -56.8(3) . . . . ?
N4 C8 C9 C10 54.8(3) . . . . ?
C8 C9 C10 C11 -54.0(3) . . . . ?
C9 C10 C11 C12 53.8(3) . . . . ?
C7 N4 C12 C11 -135.6(3) . . . . ?
C8 N4 C12 C11 56.1(3) . . . . ?
C10 C11 C12 N4 -53.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H5A O1 0.83(3) 2.38(3) 3.148(3) 153(3) 3_655 yes
N5 H5B O2 0.84(3) 2.48(3) 3.209(3) 145(3) 1_455 yes
C4 H4 O1 0.95 2.39 3.284(3) 156.9 3_655 yes
C12 H12A S1 0.99 2.94 3.847(3) 153.0 3_665 yes
C11 H11B S1 0.99 3.01 3.856(3) 143.7 2_655 yes
C8 H8A O2 0.99 2.54 3.401(4) 145.2 1_455 yes

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2360165'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;Tyumen State University
Russia
;
_audit_update_record             
;
2024-06-03 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H48 Cl N15 O4 Pb3 S3, 2(Cl O4), 3(H2 O), O0.25'
_chemical_formula_sum            'C36 H54 Cl3 N15 O15.25 Pb3 S3'
_chemical_formula_weight         1765.04

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   25.1389(10)
_cell_length_b                   11.3401(5)
_cell_length_c                   38.3204(19)
_cell_angle_alpha                90
_cell_angle_beta                 102.1890(10)
_cell_angle_gamma                90
_cell_volume                     10678.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.53

_exptl_crystal_description       needle
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_F_000             6736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    9.782
_shelx_estimated_absorpt_T_min   0.640
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123133
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.166
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13253
_reflns_number_gt                9834
_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       'APEX4 Software (Bruker, 2021)'
_computing_cell_refinement       'APEX4 Software (Bruker, 2021)'
_computing_data_reduction        'APEX4 Software (Bruker, 2021)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND, (Brandenburg, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_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)+(0.0060P)²+58.5600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13253
_refine_ls_number_parameters     691
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_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 0.32443(2) 0.64440(2) 0.05493(2) 0.01546(5) Uani 1 1 d . . . . .
Pb2 Pb 0.24308(2) 0.48911(2) 0.12828(2) 0.01560(5) Uani 1 1 d . . . . .
Pb3 Pb 0.22424(2) 0.83497(2) 0.20244(2) 0.01497(5) Uani 1 1 d . . . . .
S1 S 0.25817(6) 0.44467(12) 0.05594(4) 0.0167(3) Uani 1 1 d . . . . .
S2 S 0.33417(6) 0.63425(12) 0.13173(4) 0.0173(3) Uani 1 1 d . . . . .
S3 S 0.31259(5) 0.68910(12) 0.23001(4) 0.0159(3) Uani 1 1 d . . . . .
N1 N 0.30005(19) 0.8648(4) 0.05874(12) 0.0191(11) Uani 1 1 d . . . . .
N2 N 0.22834(18) 0.6903(4) 0.03674(11) 0.0151(10) Uani 1 1 d . . . . .
N3 N 0.18845(18) 0.6094(4) 0.01980(11) 0.0149(10) Uani 1 1 d . . . . .
N4 N 0.15748(18) 0.4191(4) 0.01560(12) 0.0185(11) Uani 1 1 d . . . . .
N5 N 0.15712(18) 0.8236(4) 0.02074(12) 0.0214(11) Uani 1 1 d . . . . .
H5A H 0.131117 0.765553 0.015136 0.026 Uiso 1 1 d R U . . .
H5B H 0.139751 0.894491 0.022438 0.026 Uiso 1 1 d R U . . .
N6 N 0.14318(18) 0.5377(4) 0.10017(11) 0.0168(10) Uani 1 1 d . . . . .
N7 N 0.22010(18) 0.6995(4) 0.12603(11) 0.0167(10) Uani 1 1 d . . . . .
N8 N 0.25566(18) 0.7915(4) 0.14008(12) 0.0170(10) Uani 1 1 d . . . . .
N9 N 0.34384(17) 0.8565(4) 0.15426(12) 0.0178(10) Uani 1 1 d . . . . .
N10 N 0.15928(19) 0.8532(4) 0.10780(12) 0.0211(11) Uani 1 1 d . . . . .
H10C H 0.127837 0.884123 0.093487 0.025 Uiso 1 1 d R U . . .
H10D H 0.184888 0.913343 0.113539 0.025 Uiso 1 1 d R U . . .
N11 N 0.12225(18) 0.8037(4) 0.17992(12) 0.0179(11) Uani 1 1 d . . . . .
N12 N 0.19698(17) 0.6336(4) 0.19996(11) 0.0147(10) Uani 1 1 d . . . . .
N13 N 0.23143(18) 0.5368(4) 0.19970(12) 0.0161(10) Uani 1 1 d . . . . .
N14 N 0.31734(18) 0.4604(4) 0.21291(13) 0.0205(11) Uani 1 1 d . . . . .
N15 N 0.12796(18) 0.4926(4) 0.19162(12) 0.0209(11) Uani 1 1 d . . . . .
H15A H 0.091164 0.475051 0.184213 0.025 Uiso 1 1 d R U . . .
H15B H 0.148105 0.425615 0.191195 0.025 Uiso 1 1 d R U . . .
C1 C 0.3360(3) 0.9492(6) 0.07012(16) 0.0273(15) Uani 1 1 d . . . . .
H1 H 0.373417 0.928491 0.075941 0.033 Uiso 1 1 d R U . . .
C2 C 0.3220(3) 1.0661(6) 0.07410(16) 0.0300(15) Uani 1 1 d . . . . .
H2 H 0.349099 1.124124 0.081998 0.036 Uiso 1 1 d R U . . .
C3 C 0.2680(3) 1.0955(6) 0.06632(16) 0.0312(16) Uani 1 1 d . . . . .
H3 H 0.256894 1.174193 0.069469 0.037 Uiso 1 1 d R U . . .
C4 C 0.2294(3) 1.0092(5) 0.05372(15) 0.0271(14) Uani 1 1 d . . . . .
H4 H 0.191818 1.028400 0.047774 0.033 Uiso 1 1 d R U . . .
C5 C 0.2467(2) 0.8957(5) 0.04994(14) 0.0178(12) Uani 1 1 d . . . . .
C6 C 0.2087(2) 0.7972(5) 0.03543(14) 0.0162(12) Uani 1 1 d . . . . .
C7 C 0.1975(2) 0.4982(5) 0.02810(13) 0.0146(11) Uani 1 1 d . . . . .
C8 C 0.1037(2) 0.4646(5) -0.00293(16) 0.0258(14) Uani 1 1 d . . . . .
H8A H 0.104603 0.482242 -0.028091 0.031 Uiso 1 1 d R U . . .
H8B H 0.095892 0.538953 0.008562 0.031 Uiso 1 1 d R U . . .
C9 C 0.0588(2) 0.3767(5) -0.00191(16) 0.0283(15) Uani 1 1 d . . . . .
H9A H 0.024424 0.406001 -0.016982 0.034 Uiso 1 1 d R U . . .
H9B H 0.053471 0.370258 0.022890 0.034 Uiso 1 1 d R U . . .
C10 C 0.0713(3) 0.2546(5) -0.01498(17) 0.0312(16) Uani 1 1 d . . . . .
H10A H 0.041867 0.198956 -0.012677 0.037 Uiso 1 1 d R U . . .
H10B H 0.073340 0.258637 -0.040471 0.037 Uiso 1 1 d R U . . .
C11 C 0.1252(2) 0.2113(5) 0.00719(16) 0.0261(14) Uani 1 1 d . . . . .
H11A H 0.122217 0.202142 0.032391 0.031 Uiso 1 1 d R U . . .
H11B H 0.134044 0.133253 -0.001704 0.031 Uiso 1 1 d R U . . .
C12 C 0.1702(2) 0.2979(5) 0.00493(17) 0.0257(14) Uani 1 1 d . . . . .
H12A H 0.204476 0.270880 0.020678 0.031 Uiso 1 1 d R U . . .
H12B H 0.175931 0.299668 -0.019848 0.031 Uiso 1 1 d R U . . .
C13 C 0.1049(2) 0.4529(6) 0.09388(15) 0.0265(14) Uani 1 1 d . . . . .
H13 H 0.116070 0.373100 0.093078 0.032 Uiso 1 1 d R U . . .
C14 C 0.0496(2) 0.4782(6) 0.08851(15) 0.0253(14) Uani 1 1 d . . . . .
H14 H 0.023430 0.416644 0.084647 0.030 Uiso 1 1 d R U . . .
C15 C 0.0338(3) 0.5938(6) 0.08895(16) 0.0296(15) Uani 1 1 d . . . . .
H15 H -0.003742 0.613395 0.084954 0.036 Uiso 1 1 d R U . . .
C16 C 0.0728(2) 0.6817(6) 0.09520(15) 0.0249(14) Uani 1 1 d . . . . .
H16 H 0.062334 0.762140 0.095515 0.030 Uiso 1 1 d R U . . .
C17 C 0.1273(2) 0.6510(5) 0.10100(13) 0.0158(12) Uani 1 1 d . . . . .
C18 C 0.1716(2) 0.7382(5) 0.11131(14) 0.0167(12) Uani 1 1 d . . . . .
C19 C 0.3080(2) 0.7694(5) 0.14246(14) 0.0152(12) Uani 1 1 d . . . . .
C20 C 0.4038(2) 0.8446(6) 0.16071(16) 0.0269(14) Uani 1 1 d . . . . .
H20A H 0.418504 0.900969 0.145431 0.032 Uiso 1 1 d R U . . .
H20B H 0.413384 0.763835 0.154355 0.032 Uiso 1 1 d R U . . .
C21 C 0.4288(2) 0.8684(6) 0.19947(17) 0.0311(16) Uani 1 1 d . . . . .
H21A H 0.468940 0.864139 0.203109 0.037 Uiso 1 1 d R U . . .
H21B H 0.416901 0.806838 0.214481 0.037 Uiso 1 1 d R U . . .
C22 C 0.4127(2) 0.9889(6) 0.21106(16) 0.0286(15) Uani 1 1 d . . . . .
H22A H 0.429163 1.051179 0.198669 0.034 Uiso 1 1 d R U . . .
H22B H 0.426494 0.998387 0.237072 0.034 Uiso 1 1 d R U . . .
C23 C 0.3505(2) 1.0019(5) 0.20229(16) 0.0278(15) Uani 1 1 d . . . . .
H23A H 0.334479 0.947435 0.217440 0.033 Uiso 1 1 d R U . . .
H23B H 0.340693 1.083429 0.207708 0.033 Uiso 1 1 d R U . . .
C24 C 0.3271(2) 0.9750(5) 0.16317(16) 0.0245(14) Uani 1 1 d . . . . .
H24A H 0.286851 0.979494 0.158469 0.029 Uiso 1 1 d R U . . .
H24B H 0.340154 1.034289 0.147966 0.029 Uiso 1 1 d R U . . .
C25 C 0.0869(2) 0.8941(5) 0.17243(15) 0.0214(13) Uani 1 1 d . . . . .
H25 H 0.099491 0.967693 0.165522 0.026 Uiso 1 1 d R U . . .
C26 C 0.0331(3) 0.8835(5) 0.17447(18) 0.0326(16) Uani 1 1 d . . . . .
H26 H 0.008629 0.947850 0.168582 0.039 Uiso 1 1 d R U . . .
C27 C 0.0154(2) 0.7767(6) 0.18538(18) 0.0332(17) Uani 1 1 d . . . . .
H27 H -0.021193 0.768285 0.187907 0.040 Uiso 1 1 d R U . . .
C28 C 0.0512(2) 0.6809(6) 0.19260(17) 0.0296(15) Uani 1 1 d . . . . .
H28 H 0.039422 0.606430 0.199432 0.036 Uiso 1 1 d R U . . .
C29 C 0.1044(2) 0.6990(5) 0.18945(14) 0.0182(13) Uani 1 1 d . . . . .
C30 C 0.1456(2) 0.6034(5) 0.19413(14) 0.0156(12) Uani 1 1 d . . . . .
C31 C 0.2835(2) 0.5547(5) 0.21253(14) 0.0147(12) Uani 1 1 d . . . . .
C32 C 0.2971(2) 0.3392(5) 0.21162(15) 0.0197(12) Uani 1 1 d . . . . .
H32A H 0.308773 0.295691 0.192121 0.024 Uiso 1 1 d R U . . .
H32B H 0.256858 0.339448 0.206766 0.024 Uiso 1 1 d R U . . .
C33 C 0.3194(2) 0.2787(5) 0.24709(15) 0.0243(14) Uani 1 1 d . . . . .
H33A H 0.306835 0.195715 0.245932 0.029 Uiso 1 1 d R U . . .
H33B H 0.305385 0.318817 0.266264 0.029 Uiso 1 1 d R U . . .
C34 C 0.3816(2) 0.2819(5) 0.25587(17) 0.0297(16) Uani 1 1 d . . . . .
H34A H 0.395590 0.245942 0.279572 0.036 Uiso 1 1 d R U . . .
H34B H 0.395825 0.236000 0.237847 0.036 Uiso 1 1 d R U . . .
C35 C 0.4010(3) 0.4094(5) 0.25590(16) 0.0290(15) Uani 1 1 d . . . . .
H35A H 0.441271 0.411220 0.260221 0.035 Uiso 1 1 d R U . . .
H35B H 0.389670 0.453257 0.275435 0.035 Uiso 1 1 d R U . . .
C36 C 0.3772(2) 0.4685(5) 0.22023(16) 0.0230(13) Uani 1 1 d . . . . .
H36A H 0.388363 0.552368 0.221069 0.028 Uiso 1 1 d R U . . .
H36B H 0.391153 0.429295 0.200898 0.028 Uiso 1 1 d R U . . .
Cl1 Cl 0.39788(6) 0.35988(13) 0.12073(4) 0.0229(3) Uani 1 1 d . . . . .
O11 O 0.39118(18) 0.4371(4) 0.08956(11) 0.0360(12) Uani 1 1 d . . . . .
O12 O 0.43393(15) 0.4169(3) 0.14995(10) 0.0242(10) Uani 1 1 d . . . . .
O13 O 0.42137(17) 0.2513(4) 0.11274(12) 0.0346(11) Uani 1 1 d . . . . .
O14 O 0.34574(16) 0.3406(4) 0.12933(12) 0.0346(11) Uani 1 1 d . . . . .
Cl2 Cl 0.17710(6) 0.17254(12) 0.14142(4) 0.0233(3) Uani 1 1 d . . . . .
O21 O 0.1586(2) 0.2637(4) 0.16126(13) 0.0514(15) Uani 1 1 d . . . . .
O22 O 0.2003(2) 0.0788(4) 0.16435(14) 0.0542(15) Uani 1 1 d . . . . .
O23 O 0.1321(2) 0.1276(5) 0.11619(15) 0.0708(19) Uani 1 1 d . . . . .
O24 O 0.2154(3) 0.2219(6) 0.12459(19) 0.090(2) Uani 1 1 d . U . . .
Cl3 Cl 0.46726(6) 0.81252(14) 0.04629(4) 0.0298(4) Uani 1 1 d . . . . .
O31 O 0.52536(15) 0.8066(4) 0.05946(11) 0.0284(10) Uani 1 1 d . . . . .
O32 O 0.45187(18) 0.9270(4) 0.03194(12) 0.0390(12) Uani 1 1 d . . . . .
O33 O 0.4413(2) 0.7899(5) 0.07573(16) 0.0677(19) Uani 1 1 d . . . . .
O34 O 0.4501(2) 0.7245(5) 0.02038(18) 0.081(2) Uani 1 1 d . U . . .
O1W O 0.01737(18) 0.4044(4) 0.17506(12) 0.0323(11) Uani 1 1 d . . . . .
H11W H -0.013847 0.410032 0.180149 0.25(8) Uiso 1 1 d R . . . .
H21W H 0.018973 0.337994 0.165059 0.04(2) Uiso 1 1 d R . . . .
O2W O 0.07702(17) 0.9660(4) 0.05145(12) 0.0339(11) Uani 1 1 d . . . . .
H12W H 0.060455 1.029026 0.054089 0.09(3) Uiso 1 1 d R . . . .
H22W H 0.057835 0.952696 0.029689 0.23(7) Uiso 1 1 d R . . . .
O3W O 0.0282(2) 0.1821(4) 0.14540(13) 0.0395(12) Uani 1 1 d . . . . .
H13W H 0.060552 0.174980 0.142232 0.04(2) Uiso 1 1 d R . . . .
H23W H 0.000122 0.191450 0.130252 0.20(7) Uiso 1 1 d R . . . .
O4W O 0.4790(8) 0.0316(15) 0.1044(5) 0.054(6) Uani 0.25 1 d . . P . .


_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 N2 2.425(4) . ?
Pb1 N1 2.585(5) . ?
Pb1 S1 2.8165(14) . ?
Pb1 N3 2.841(4) 2 ?
Pb1 S2 2.9034(14) . ?
Pb1 O11 3.027(4) . ?
Pb1 O33 3.317(5) . ?
Pb1 Pb2 4.1963(3) . ?
Pb2 N7 2.453(5) . ?
Pb2 N6 2.575(4) . ?
Pb2 S2 2.8003(14) . ?
Pb2 N13 2.865(4) . ?
Pb2 S1 2.9198(14) . ?
Pb2 O14 3.075(4) . ?
Pb2 O24 3.105(6) . ?
Pb2 Pb3 4.9247(3) . ?
Pb3 N12 2.380(4) . ?
Pb3 N11 2.551(4) . ?
Pb3 N8 2.716(4) . ?
Pb3 S3 2.7918(14) . ?
Pb3 S3 2.9403(14) 7_565 ?
Pb3 O22 3.126(5) 1_565 ?
S1 C7 1.774(5) . ?
S2 C19 1.751(6) . ?
S3 C31 1.760(6) . ?
N1 C1 1.325(7) . ?
N1 C5 1.359(7) . ?
N2 C6 1.307(7) . ?
N2 N3 1.412(6) . ?
N3 C7 1.309(7) . ?
N4 C7 1.358(7) . ?
N4 C8 1.481(7) . ?
N4 C12 1.488(7) . ?
N5 C6 1.333(7) . ?
N5 H5A 0.9204 . ?
N5 H5B 0.9239 . ?
N6 C13 1.345(7) . ?
N6 C17 1.347(7) . ?
N7 C18 1.307(7) . ?
N7 N8 1.405(6) . ?
N8 C19 1.324(7) . ?
N9 C19 1.348(7) . ?
N9 C24 1.470(7) . ?
N9 C20 1.482(7) . ?
N10 C18 1.340(7) . ?
N10 H10C 0.9302 . ?
N10 H10D 0.9317 . ?
N11 C25 1.348(7) . ?
N11 C29 1.348(7) . ?
N12 C30 1.310(7) . ?
N12 N13 1.399(6) . ?
N13 C31 1.313(7) . ?
N14 C31 1.366(7) . ?
N14 C32 1.462(7) . ?
N14 C36 1.474(7) . ?
N15 C30 1.329(7) . ?
N15 H15A 0.9300 . ?
N15 H15B 0.9151 . ?
C1 C2 1.389(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.498(8) . ?
C8 C9 1.512(8) . ?
C8 H8A 0.9899 . ?
C8 H8B 0.9900 . ?
C9 C10 1.528(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.521(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.391(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.479(7) . ?
C20 C21 1.510(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.518(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.534(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.377(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.483(7) . ?
C32 C33 1.520(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.530(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.525(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Cl1 O13 1.426(4) . ?
Cl1 O14 1.434(4) . ?
Cl1 O12 1.437(4) . ?
Cl1 O11 1.462(4) . ?
Cl2 O24 1.385(5) . ?
Cl2 O23 1.418(5) . ?
Cl2 O21 1.419(4) . ?
Cl2 O22 1.423(5) . ?
Cl3 O34 1.410(5) . ?
Cl3 O32 1.430(4) . ?
Cl3 O33 1.441(5) . ?
Cl3 O31 1.443(4) . ?
O1W H11W 0.8500 . ?
O1W H21W 0.8499 . ?
O2W H12W 0.8443 . ?
O2W H22W 0.8836 . ?
O3W H13W 0.8501 . ?
O3W H23W 0.8215 . ?

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
N2 Pb1 N1 64.86(14) . . ?
N2 Pb1 S1 67.69(11) . . ?
N1 Pb1 S1 128.97(11) . . ?
N2 Pb1 N3 81.12(13) . 2 ?
N1 Pb1 N3 102.36(13) . 2 ?
S1 Pb1 N3 87.69(9) . 2 ?
N2 Pb1 S2 99.54(11) . . ?
N1 Pb1 S2 87.22(10) . . ?
S1 Pb1 S2 82.98(4) . . ?
N3 Pb1 S2 169.56(9) 2 . ?
N2 Pb1 O11 135.97(14) . . ?
N1 Pb1 O11 147.38(13) . . ?
S1 Pb1 O11 69.16(9) . . ?
N3 Pb1 O11 105.55(12) 2 . ?
S2 Pb1 O11 66.70(8) . . ?
N2 Pb1 O33 137.77(14) . . ?
N1 Pb1 O33 73.37(14) . . ?
S1 Pb1 O33 153.27(9) . . ?
N3 Pb1 O33 102.61(13) 2 . ?
S2 Pb1 O33 83.99(10) . . ?
O11 Pb1 O33 84.26(13) . . ?
N2 Pb1 Pb2 71.69(10) . . ?
N1 Pb1 Pb2 102.31(10) . . ?
S1 Pb1 Pb2 43.96(3) . . ?
N3 Pb1 Pb2 130.43(9) 2 . ?
S2 Pb1 Pb2 41.69(3) . . ?
O11 Pb1 Pb2 71.57(8) . . ?
O33 Pb1 Pb2 125.45(10) . . ?
N7 Pb2 N6 64.87(14) . . ?
N7 Pb2 S2 67.29(11) . . ?
N6 Pb2 S2 127.57(11) . . ?
N7 Pb2 N13 77.23(13) . . ?
N6 Pb2 N13 94.12(13) . . ?
S2 Pb2 N13 95.24(9) . . ?
N7 Pb2 S1 102.21(10) . . ?
N6 Pb2 S1 87.17(10) . . ?
S2 Pb2 S1 82.96(4) . . ?
N13 Pb2 S1 178.19(9) . . ?
N7 Pb2 O14 136.41(13) . . ?
N6 Pb2 O14 149.83(13) . . ?
S2 Pb2 O14 69.25(8) . . ?
N13 Pb2 O14 110.23(12) . . ?
S1 Pb2 O14 68.96(9) . . ?
N7 Pb2 O24 154.01(16) . . ?
N6 Pb2 O24 90.01(17) . . ?
S2 Pb2 O24 138.49(12) . . ?
N13 Pb2 O24 99.24(15) . . ?
S1 Pb2 O24 82.03(12) . . ?
O14 Pb2 O24 69.24(14) . . ?
N7 Pb2 Pb1 73.30(10) . . ?
N6 Pb2 Pb1 101.55(10) . . ?
S2 Pb2 Pb1 43.59(3) . . ?
N13 Pb2 Pb1 136.31(9) . . ?
S1 Pb2 Pb1 42.03(3) . . ?
O14 Pb2 Pb1 73.28(8) . . ?
O24 Pb2 Pb1 121.02(11) . . ?
N7 Pb2 Pb3 36.36(10) . . ?
N6 Pb2 Pb3 82.35(10) . . ?
S2 Pb2 Pb3 71.45(3) . . ?
N13 Pb2 Pb3 41.98(9) . . ?
S1 Pb2 Pb3 137.13(3) . . ?
O14 Pb2 Pb3 127.69(8) . . ?
O24 Pb2 Pb3 139.06(11) . . ?
Pb1 Pb2 Pb3 99.911(6) . . ?
N12 Pb3 N11 65.99(15) . . ?
N12 Pb3 N8 85.73(14) . . ?
N11 Pb3 N8 97.78(14) . . ?
N12 Pb3 S3 69.27(10) . . ?
N11 Pb3 S3 135.08(11) . . ?
N8 Pb3 S3 82.50(10) . . ?
N12 Pb3 S3 78.73(11) . 7_565 ?
N11 Pb3 S3 78.71(10) . 7_565 ?
N8 Pb3 S3 164.18(10) . 7_565 ?
S3 Pb3 S3 89.15(4) . 7_565 ?
N12 Pb3 O22 143.59(14) . 1_565 ?
N11 Pb3 O22 83.35(14) . 1_565 ?
N8 Pb3 O22 79.20(14) . 1_565 ?
S3 Pb3 O22 139.48(10) . 1_565 ?
S3 Pb3 O22 115.34(11) 7_565 1_565 ?
N12 Pb3 Pb2 43.52(10) . . ?
N11 Pb3 Pb2 84.63(10) . . ?
N8 Pb3 Pb2 42.81(9) . . ?
S3 Pb3 Pb2 65.21(3) . . ?
S3 Pb3 Pb2 121.38(3) 7_565 . ?
O22 Pb3 Pb2 117.88(10) 1_565 . ?
C7 S1 Pb1 98.76(19) . . ?
C7 S1 Pb2 104.15(17) . . ?
Pb1 S1 Pb2 94.01(4) . . ?
C19 S2 Pb2 100.49(18) . . ?
C19 S2 Pb1 104.35(18) . . ?
Pb2 S2 Pb1 94.72(4) . . ?
C31 S3 Pb3 97.77(18) . . ?
C31 S3 Pb3 94.12(18) . 7_565 ?
Pb3 S3 Pb3 90.85(4) . 7_565 ?
C1 N1 C5 117.7(5) . . ?
C1 N1 Pb1 124.3(4) . . ?
C5 N1 Pb1 118.0(3) . . ?
C6 N2 N3 111.0(4) . . ?
C6 N2 Pb1 123.8(4) . . ?
N3 N2 Pb1 124.1(3) . . ?
C7 N3 N2 116.4(4) . . ?
C7 N4 C8 118.2(5) . . ?
C7 N4 C12 121.4(5) . . ?
C8 N4 C12 114.7(4) . . ?
C6 N5 H5A 121.2 . . ?
C6 N5 H5B 126.7 . . ?
H5A N5 H5B 108.4 . . ?
C13 N6 C17 118.8(5) . . ?
C13 N6 Pb2 121.3(4) . . ?
C17 N6 Pb2 117.5(3) . . ?
C18 N7 N8 112.1(5) . . ?
C18 N7 Pb2 122.2(4) . . ?
N8 N7 Pb2 125.6(3) . . ?
C19 N8 N7 115.4(4) . . ?
C19 N8 Pb3 116.3(3) . . ?
N7 N8 Pb3 101.1(3) . . ?
C19 N9 C24 122.9(5) . . ?
C19 N9 C20 124.9(5) . . ?
C24 N9 C20 112.1(4) . . ?
C18 N10 H10C 125.1 . . ?
C18 N10 H10D 123.7 . . ?
H10C N10 H10D 108.8 . . ?
C25 N11 C29 119.0(5) . . ?
C25 N11 Pb3 122.5(4) . . ?
C29 N11 Pb3 113.5(3) . . ?
C30 N12 N13 112.6(4) . . ?
C30 N12 Pb3 121.5(3) . . ?
N13 N12 Pb3 125.4(3) . . ?
C31 N13 N12 116.4(4) . . ?
C31 N13 Pb2 95.3(3) . . ?
N12 N13 Pb2 110.1(3) . . ?
C31 N14 C32 121.7(5) . . ?
C31 N14 C36 124.2(5) . . ?
C32 N14 C36 113.5(4) . . ?
C30 N15 H15A 121.3 . . ?
C30 N15 H15B 127.5 . . ?
H15A N15 H15B 109.6 . . ?
N1 C1 C2 123.7(6) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 119.4(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 C6 114.8(5) . . ?
C4 C5 C6 123.1(5) . . ?
N2 C6 N5 123.4(5) . . ?
N2 C6 C5 118.1(5) . . ?
N5 C6 C5 118.5(5) . . ?
N3 C7 N4 118.2(5) . . ?
N3 C7 S1 124.0(4) . . ?
N4 C7 S1 117.7(4) . . ?
N4 C8 C9 111.7(5) . . ?
N4 C8 H8A 109.3 . . ?
C9 C8 H8A 109.2 . . ?
N4 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 112.5(5) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 109.3(5) . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10B 109.9 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C10 110.3(5) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N4 C12 C11 112.1(5) . . ?
N4 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N6 C13 C14 122.2(6) . . ?
N6 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 118.6(6) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 119.6(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 119.2(6) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.4 . . ?
N6 C17 C16 121.6(5) . . ?
N6 C17 C18 115.8(5) . . ?
C16 C17 C18 122.5(5) . . ?
N7 C18 N10 123.0(5) . . ?
N7 C18 C17 118.1(5) . . ?
N10 C18 C17 118.7(5) . . ?
N8 C19 N9 117.9(5) . . ?
N8 C19 S2 124.5(4) . . ?
N9 C19 S2 117.6(4) . . ?
N9 C20 C21 110.2(5) . . ?
N9 C20 H20A 109.6 . . ?
C21 C20 H20A 109.7 . . ?
N9 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.5(5) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 110.2(5) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.2(5) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N9 C24 C23 110.0(5) . . ?
N9 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
N9 C24 H24B 109.7 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
N11 C25 C26 122.3(6) . . ?
N11 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 118.4(6) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.8 . . ?
C26 C27 C28 120.3(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 117.4(6) . . ?
C29 C28 H28 121.3 . . ?
C27 C28 H28 121.2 . . ?
N11 C29 C28 122.5(5) . . ?
N11 C29 C30 114.4(5) . . ?
C28 C29 C30 123.0(5) . . ?
N12 C30 N15 124.2(5) . . ?
N12 C30 C29 117.9(5) . . ?
N15 C30 C29 117.9(5) . . ?
N13 C31 N14 116.9(5) . . ?
N13 C31 S3 125.3(4) . . ?
N14 C31 S3 117.8(4) . . ?
N14 C32 C33 109.6(4) . . ?
N14 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
N14 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C34 110.6(5) . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 109.6(5) . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34A 109.9 . . ?
C35 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C34 C35 C36 110.5(5) . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
N14 C36 C35 109.6(5) . . ?
N14 C36 H36A 109.8 . . ?
C35 C36 H36A 109.7 . . ?
N14 C36 H36B 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
O13 Cl1 O14 110.9(3) . . ?
O13 Cl1 O12 109.5(2) . . ?
O14 Cl1 O12 110.3(3) . . ?
O13 Cl1 O11 108.9(3) . . ?
O14 Cl1 O11 109.0(3) . . ?
O12 Cl1 O11 108.2(3) . . ?
Cl1 O11 Pb1 141.4(2) . . ?
Cl1 O14 Pb2 135.9(3) . . ?
O24 Cl2 O23 111.1(4) . . ?
O24 Cl2 O21 107.1(4) . . ?
O23 Cl2 O21 108.8(3) . . ?
O24 Cl2 O22 110.8(4) . . ?
O23 Cl2 O22 108.5(3) . . ?
O21 Cl2 O22 110.6(3) . . ?
Cl2 O24 Pb2 123.0(3) . . ?
O34 Cl3 O32 110.7(3) . . ?
O34 Cl3 O33 107.7(4) . . ?
O32 Cl3 O33 109.4(3) . . ?
O34 Cl3 O31 110.5(3) . . ?
O32 Cl3 O31 110.4(3) . . ?
O33 Cl3 O31 108.1(3) . . ?
Cl3 O33 Pb1 115.2(3) . . ?
H11W O1W H21W 107.7 . . ?
H12W O2W H22W 94.2 . . ?
H13W O3W H23W 128.1 . . ?

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
C6 N2 N3 C7 -160.7(5) . . . . ?
Pb1 N2 N3 C7 30.8(6) . . . . ?
C18 N7 N8 C19 -154.5(5) . . . . ?
Pb2 N7 N8 C19 26.0(6) . . . . ?
C18 N7 N8 Pb3 79.1(4) . . . . ?
Pb2 N7 N8 Pb3 -100.4(3) . . . . ?
C30 N12 N13 C31 -166.2(5) . . . . ?
Pb3 N12 N13 C31 21.9(6) . . . . ?
C30 N12 N13 Pb2 86.8(4) . . . . ?
Pb3 N12 N13 Pb2 -85.0(3) . . . . ?
C5 N1 C1 C2 1.2(9) . . . . ?
Pb1 N1 C1 C2 -175.9(5) . . . . ?
N1 C1 C2 C3 1.0(10) . . . . ?
C1 C2 C3 C4 -2.1(9) . . . . ?
C2 C3 C4 C5 1.0(9) . . . . ?
C1 N1 C5 C4 -2.3(8) . . . . ?
Pb1 N1 C5 C4 175.0(4) . . . . ?
C1 N1 C5 C6 176.9(5) . . . . ?
Pb1 N1 C5 C6 -5.9(6) . . . . ?
C3 C4 C5 N1 1.2(9) . . . . ?
C3 C4 C5 C6 -177.9(5) . . . . ?
N3 N2 C6 N5 1.7(7) . . . . ?
Pb1 N2 C6 N5 170.2(4) . . . . ?
N3 N2 C6 C5 -175.8(4) . . . . ?
Pb1 N2 C6 C5 -7.3(7) . . . . ?
N1 C5 C6 N2 8.5(7) . . . . ?
C4 C5 C6 N2 -172.3(5) . . . . ?
N1 C5 C6 N5 -169.1(5) . . . . ?
C4 C5 C6 N5 10.0(8) . . . . ?
N2 N3 C7 N4 172.7(4) . . . . ?
N2 N3 C7 S1 -5.2(7) . . . . ?
C8 N4 C7 N3 -7.3(7) . . . . ?
C12 N4 C7 N3 144.7(5) . . . . ?
C8 N4 C7 S1 170.7(4) . . . . ?
C12 N4 C7 S1 -37.4(6) . . . . ?
Pb1 S1 C7 N3 -15.2(5) . . . . ?
Pb2 S1 C7 N3 81.2(5) . . . . ?
Pb1 S1 C7 N4 166.9(4) . . . . ?
Pb2 S1 C7 N4 -96.7(4) . . . . ?
C7 N4 C8 C9 -156.9(5) . . . . ?
C12 N4 C8 C9 49.3(7) . . . . ?
N4 C8 C9 C10 -51.9(7) . . . . ?
C8 C9 C10 C11 56.5(7) . . . . ?
C9 C10 C11 C12 -57.5(7) . . . . ?
C7 N4 C12 C11 155.4(5) . . . . ?
C8 N4 C12 C11 -51.7(7) . . . . ?
C10 C11 C12 N4 55.4(7) . . . . ?
C17 N6 C13 C14 -0.6(8) . . . . ?
Pb2 N6 C13 C14 161.3(4) . . . . ?
N6 C13 C14 C15 1.4(9) . . . . ?
C13 C14 C15 C16 -1.0(9) . . . . ?
C14 C15 C16 C17 -0.1(9) . . . . ?
C13 N6 C17 C16 -0.6(8) . . . . ?
Pb2 N6 C17 C16 -163.2(4) . . . . ?
C13 N6 C17 C18 174.6(5) . . . . ?
Pb2 N6 C17 C18 12.0(6) . . . . ?
C15 C16 C17 N6 1.0(8) . . . . ?
C15 C16 C17 C18 -173.9(5) . . . . ?
N8 N7 C18 N10 4.9(7) . . . . ?
Pb2 N7 C18 N10 -175.6(4) . . . . ?
N8 N7 C18 C17 -169.6(4) . . . . ?
Pb2 N7 C18 C17 9.9(6) . . . . ?
N6 C17 C18 N7 -14.6(7) . . . . ?
C16 C17 C18 N7 160.6(5) . . . . ?
N6 C17 C18 N10 170.7(5) . . . . ?
C16 C17 C18 N10 -14.1(8) . . . . ?
N7 N8 C19 N9 177.1(4) . . . . ?
Pb3 N8 C19 N9 -64.7(6) . . . . ?
N7 N8 C19 S2 -3.6(7) . . . . ?
Pb3 N8 C19 S2 114.6(4) . . . . ?
C24 N9 C19 N8 -2.4(8) . . . . ?
C20 N9 C19 N8 175.9(5) . . . . ?
C24 N9 C19 S2 178.2(4) . . . . ?
C20 N9 C19 S2 -3.5(7) . . . . ?
Pb2 S2 C19 N8 -14.0(5) . . . . ?
Pb1 S2 C19 N8 83.7(5) . . . . ?
Pb2 S2 C19 N9 165.4(4) . . . . ?
Pb1 S2 C19 N9 -96.9(4) . . . . ?
C19 N9 C20 C21 -119.0(6) . . . . ?
C24 N9 C20 C21 59.5(6) . . . . ?
N9 C20 C21 C22 -56.2(7) . . . . ?
C20 C21 C22 C23 53.6(7) . . . . ?
C21 C22 C23 C24 -53.4(7) . . . . ?
C19 N9 C24 C23 119.1(6) . . . . ?
C20 N9 C24 C23 -59.4(6) . . . . ?
C22 C23 C24 N9 56.1(6) . . . . ?
C29 N11 C25 C26 0.6(8) . . . . ?
Pb3 N11 C25 C26 -153.0(5) . . . . ?
N11 C25 C26 C27 1.5(9) . . . . ?
C25 C26 C27 C28 -2.7(10) . . . . ?
C26 C27 C28 C29 2.0(9) . . . . ?
C25 N11 C29 C28 -1.4(8) . . . . ?
Pb3 N11 C29 C28 154.4(5) . . . . ?
C25 N11 C29 C30 175.2(5) . . . . ?
Pb3 N11 C29 C30 -29.0(6) . . . . ?
C27 C28 C29 N11 0.1(9) . . . . ?
C27 C28 C29 C30 -176.1(5) . . . . ?
N13 N12 C30 N15 6.1(7) . . . . ?
Pb3 N12 C30 N15 178.3(4) . . . . ?
N13 N12 C30 C29 -172.9(4) . . . . ?
Pb3 N12 C30 C29 -0.6(6) . . . . ?
N11 C29 C30 N12 21.1(7) . . . . ?
C28 C29 C30 N12 -162.3(5) . . . . ?
N11 C29 C30 N15 -157.9(5) . . . . ?
C28 C29 C30 N15 18.6(8) . . . . ?
N12 N13 C31 N14 179.0(4) . . . . ?
Pb2 N13 C31 N14 -65.5(5) . . . . ?
N12 N13 C31 S3 0.4(7) . . . . ?
Pb2 N13 C31 S3 116.0(4) . . . . ?
C32 N14 C31 N13 -21.3(7) . . . . ?
C36 N14 C31 N13 168.7(5) . . . . ?
C32 N14 C31 S3 157.4(4) . . . . ?
C36 N14 C31 S3 -12.6(7) . . . . ?
Pb3 S3 C31 N13 -15.7(5) . . . . ?
Pb3 S3 C31 N13 75.7(5) 7_565 . . . ?
Pb3 S3 C31 N14 165.8(4) . . . . ?
Pb3 S3 C31 N14 -102.8(4) 7_565 . . . ?
C31 N14 C32 C33 -111.9(6) . . . . ?
C36 N14 C32 C33 59.1(6) . . . . ?
N14 C32 C33 C34 -57.0(6) . . . . ?
C32 C33 C34 C35 56.4(7) . . . . ?
C33 C34 C35 C36 -56.0(7) . . . . ?
C31 N14 C36 C35 112.0(6) . . . . ?
C32 N14 C36 C35 -58.7(6) . . . . ?
C34 C35 C36 N14 56.2(7) . . . . ?
O13 Cl1 O11 Pb1 156.0(4) . . . . ?
O14 Cl1 O11 Pb1 34.9(5) . . . . ?
O12 Cl1 O11 Pb1 -85.0(4) . . . . ?
O13 Cl1 O14 Pb2 -156.9(3) . . . . ?
O12 Cl1 O14 Pb2 81.6(4) . . . . ?
O11 Cl1 O14 Pb2 -37.0(4) . . . . ?
O23 Cl2 O24 Pb2 114.5(4) . . . . ?
O21 Cl2 O24 Pb2 -4.3(5) . . . . ?
O22 Cl2 O24 Pb2 -124.9(4) . . . . ?
O34 Cl3 O33 Pb1 -26.1(4) . . . . ?
O32 Cl3 O33 Pb1 94.3(3) . . . . ?
O31 Cl3 O33 Pb1 -145.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N15 H15A O1W 0.93 1.98 2.896(6) 166.8 . yes
N15 H15B O21 0.92 2.21 3.011(6) 145.7 . yes
N10 H10C O2W 0.93 2.05 2.948(6) 160.6 . yes
N5 H5A O34 0.92 2.25 3.036(7) 142.9 2 yes
N5 H5B O2W 0.92 2.26 3.008(6) 137.3 . yes
O1W H11W O12 0.85 2.50 2.929(6) 111.8 6_565 yes
O1W H21W O3W 0.85 1.95 2.802(6) 174.9 . yes
O2W H12W Cl3 0.84 2.92 3.706(4) 156.2 6_575 yes
O2W H12W O31 0.84 2.09 2.933(6) 174.8 6_575 yes
O2W H22W O32 0.88 2.34 3.155(6) 153.3 2 yes
O3W H13W Cl2 0.85 2.94 3.779(5) 171.1 . yes
O3W H13W O21 0.85 2.62 3.335(8) 142.7 . yes
O3W H13W O23 0.85 2.30 3.113(8) 160.7 . yes
O3W H23W O33 0.82 2.30 3.089(8) 161.1 6_565 yes

_refine_diff_density_max         1.313
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.218

