# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2106124'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;University of Tyumen
Russia
;
_audit_update_record             
;
2021-08-28 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report  O4  C8               
RESPONSE: These are disordered atoms at half occupanvy
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 N10 Pb2 S2, 2(N O3),2(C H4 O)'
_chemical_formula_sum            'C16 H24 N12 O8 Pb2 S2'
_chemical_formula_weight         990.97

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.0314(3)
_cell_length_b                   10.5042(4)
_cell_length_c                   10.5476(4)
_cell_angle_alpha                61.1550(10)
_cell_angle_beta                 87.596(2)
_cell_angle_gamma                71.4330(10)
_cell_volume                     640.99(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9426
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      30.55

_exptl_crystal_description       prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    13.348
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_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            23477
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3898
_reflns_number_gt                3714
_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       'APEX3 Software (Bruker, 2019)'
_computing_cell_refinement       'APEX3 Software (Bruker, 2019)'
_computing_data_reduction        'APEX3 Software (Bruker, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0165P)²+0.9826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3898
_refine_ls_number_parameters     196
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0161
_refine_ls_wR_factor_ref         0.0381
_refine_ls_wR_factor_gt          0.0375
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_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
Pb Pb 0.72963(2) -0.04971(2) 0.66246(2) 0.01229(3) Uani 1 1 d . . . . .
S1 S 0.69190(9) -0.12804(7) 0.44326(7) 0.01361(11) Uani 1 1 d . . . . .
N1 N 0.7061(3) 0.2040(3) 0.6424(2) 0.0144(4) Uani 1 1 d . . . . .
N2 N 0.7907(3) 0.1366(3) 0.4279(2) 0.0134(4) Uani 1 1 d . . . . .
N3 N 0.8428(4) 0.1108(3) 0.3104(2) 0.0159(4) Uani 1 1 d . . . . .
N4 N 0.8244(4) -0.0137(3) 0.1877(3) 0.0211(5) Uani 1 1 d . . . . .
H14A H 0.805(6) -0.090(4) 0.184(4) 0.025 Uiso 1 1 d . U . . .
H14B H 0.877(6) 0.044(5) 0.126(4) 0.025 Uiso 1 1 d . U . . .
N5 N 0.8539(4) 0.3659(3) 0.2800(3) 0.0166(4) Uani 1 1 d . . . . .
H15A H 0.872(5) 0.351(4) 0.207(4) 0.020 Uiso 1 1 d . U . . .
H15B H 0.856(5) 0.447(4) 0.268(4) 0.020 Uiso 1 1 d . U . . .
C1 C 0.6604(4) 0.2315(3) 0.7537(3) 0.0174(5) Uani 1 1 d . . . . .
H1 H 0.620813 0.154852 0.838885 0.021 Uiso 1 1 d R U . . .
C2 C 0.6703(4) 0.3621(3) 0.7510(3) 0.0192(5) Uani 1 1 d . . . . .
H2 H 0.630325 0.376588 0.829287 0.023 Uiso 1 1 d R U . . .
C3 C 0.7299(4) 0.4675(3) 0.6293(3) 0.0204(5) Uani 1 1 d . . . . .
H3 H 0.734232 0.556830 0.633349 0.025 Uiso 1 1 d R U . . .
C4 C 0.7754(4) 0.4406(3) 0.5131(3) 0.0172(5) Uani 1 1 d . . . . .
H4 H 0.811792 0.511747 0.431406 0.021 Uiso 1 1 d R U . . .
C5 C 0.7609(4) 0.3066(3) 0.5234(3) 0.0125(4) Uani 1 1 d . . . . .
C6 C 0.8034(4) 0.2678(3) 0.4046(3) 0.0126(4) Uani 1 1 d . . . . .
C7 C 0.7943(4) 0.0016(3) 0.3072(3) 0.0142(5) Uani 1 1 d . . . . .
N6 N 0.9004(4) 0.7312(3) 0.0550(3) 0.0197(5) Uani 1 1 d . . . . .
O1 O 0.8756(3) 0.8715(2) -0.0282(2) 0.0213(4) Uani 1 1 d . . . . .
O2 O 0.8297(4) 0.6909(3) 0.1740(2) 0.0258(5) Uani 1 1 d . . . . .
O3 O 1.0039(6) 0.6321(3) 0.0201(3) 0.0251(6) Uani 0.832(4) 1 d . . P A 1
O3B O 0.928(3) 0.644(2) 0.003(2) 0.027(4) Uiso 0.168(4) 1 d . . P A 2
O4 O 0.6536(6) 0.6526(5) -0.1837(4) 0.0498(8) Uiso 0.832(4) 1 d D . P A 1
H4A H 0.771990 0.588571 -0.153299 0.075 Uiso 0.832(4) 1 calc R U P A 1
C8 C 0.5534(9) 0.6403(7) -0.0697(6) 0.0498(8) Uiso 0.832(4) 1 d D . P A 1
H8A H 0.591996 0.531322 0.005933 0.075 Uiso 0.832(4) 1 calc R U P A 1
H8B H 0.407375 0.681989 -0.101774 0.075 Uiso 0.832(4) 1 calc R U P A 1
H8C H 0.587554 0.698756 -0.029965 0.075 Uiso 0.832(4) 1 calc R U P A 1
O5 O 0.643(3) 0.455(2) -0.0009(19) 0.0498(8) Uiso 0.168(4) 1 d D . P A -2
H5 H 0.758905 0.427861 -0.024343 0.075 Uiso 0.168(4) 1 d R U P A -2
C9 C 0.506(4) 0.545(3) -0.142(2) 0.0498(8) Uiso 0.168(4) 1 d D . P A -2
H9A H 0.455808 0.654492 -0.169763 0.075 Uiso 0.168(4) 1 calc R U P A -2
H9B H 0.391856 0.507697 -0.130488 0.075 Uiso 0.168(4) 1 calc R U P A -2
H9C H 0.580866 0.531647 -0.217589 0.075 Uiso 0.168(4) 1 calc R U P A -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
Pb N2 2.431(2) . ?
Pb N1 2.521(2) . ?
Pb S1 2.8495(6) . ?
Pb N3 2.863(2) 2_756 ?
Pb S1 2.8738(6) 2_656 ?
Pb O4 2.965(4) 1_546 ?
Pb O1 3.085(2) 1_546 ?
S1 C7 1.756(3) . ?
N1 C1 1.341(3) . ?
N1 C5 1.343(3) . ?
N2 C6 1.310(3) . ?
N2 N3 1.402(3) . ?
N3 C7 1.312(3) . ?
N4 C7 1.346(3) . ?
N4 H14A 0.86(4) . ?
N4 H14B 0.82(4) . ?
N5 C6 1.343(3) . ?
N5 H15A 0.86(4) . ?
N5 H15B 0.81(4) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9782 . ?
C2 C3 1.388(4) . ?
C2 H2 0.9267 . ?
C3 C4 1.389(4) . ?
C3 H3 0.9691 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9216 . ?
C5 C6 1.487(3) . ?
N6 O3B 1.240(19) . ?
N6 O2 1.254(3) . ?
N6 O1 1.254(3) . ?
N6 O3 1.271(4) . ?
O4 C8 1.340(6) . ?
O4 H4A 0.8400 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O5 C9 1.487(17) . ?
O5 H5 0.8400 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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 Pb N1 65.30(7) . . ?
N2 Pb S1 68.81(5) . . ?
N1 Pb S1 131.01(5) . . ?
N2 Pb N3 74.65(7) . 2_756 ?
N1 Pb N3 84.27(7) . 2_756 ?
S1 Pb N3 99.57(4) . 2_756 ?
N2 Pb S1 85.45(5) . 2_656 ?
N1 Pb S1 78.06(5) . 2_656 ?
S1 Pb S1 82.232(19) . 2_656 ?
N3 Pb S1 157.62(5) 2_756 2_656 ?
N2 Pb O4 143.24(9) . 1_546 ?
N1 Pb O4 150.08(9) . 1_546 ?
S1 Pb O4 74.59(7) . 1_546 ?
N3 Pb O4 108.93(9) 2_756 1_546 ?
S1 Pb O4 93.12(8) 2_656 1_546 ?
N2 Pb O1 128.85(6) . 1_546 ?
N1 Pb O1 74.36(6) . 1_546 ?
S1 Pb O1 153.13(4) . 1_546 ?
N3 Pb O1 71.20(6) 2_756 1_546 ?
S1 Pb O1 116.12(4) 2_656 1_546 ?
O4 Pb O1 84.48(8) 1_546 1_546 ?
C7 S1 Pb 98.04(9) . . ?
C7 S1 Pb 98.29(9) . 2_656 ?
Pb S1 Pb 97.768(19) . 2_656 ?
C1 N1 C5 119.6(2) . . ?
C1 N1 Pb 121.37(17) . . ?
C5 N1 Pb 118.66(16) . . ?
C6 N2 N3 111.8(2) . . ?
C6 N2 Pb 122.16(17) . . ?
N3 N2 Pb 125.47(15) . . ?
C7 N3 N2 116.8(2) . . ?
C7 N4 H14A 120(2) . . ?
C7 N4 H14B 116(3) . . ?
H14A N4 H14B 123(4) . . ?
C6 N5 H15A 123(2) . . ?
C6 N5 H15B 120(3) . . ?
H15A N5 H15B 117(3) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 120.2 . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2 117.6 . . ?
C3 C2 H2 123.5 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 115.3 . . ?
C4 C3 H3 125.2 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 122.0 . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 115.6(2) . . ?
C4 C5 C6 122.8(2) . . ?
N2 C6 N5 122.9(2) . . ?
N2 C6 C5 117.5(2) . . ?
N5 C6 C5 119.5(2) . . ?
N3 C7 N4 117.4(2) . . ?
N3 C7 S1 126.8(2) . . ?
N4 C7 S1 115.84(19) . . ?
O3B N6 O2 117.0(9) . . ?
O3B N6 O1 119.2(9) . . ?
O2 N6 O1 119.2(2) . . ?
O2 N6 O3 121.3(3) . . ?
O1 N6 O3 119.5(3) . . ?
C8 O4 H4A 109.5 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O5 H5 104.1 . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
C6 N2 N3 C7 -165.7(2) . . . . ?
Pb N2 N3 C7 22.5(3) . . . . ?
C5 N1 C1 C2 -0.9(4) . . . . ?
Pb N1 C1 C2 172.2(2) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C1 N1 C5 C4 1.2(4) . . . . ?
Pb N1 C5 C4 -172.04(19) . . . . ?
C1 N1 C5 C6 -178.5(2) . . . . ?
Pb N1 C5 C6 8.3(3) . . . . ?
C3 C4 C5 N1 -0.5(4) . . . . ?
C3 C4 C5 C6 179.1(2) . . . . ?
N3 N2 C6 N5 2.1(4) . . . . ?
Pb N2 C6 N5 174.18(19) . . . . ?
N3 N2 C6 C5 -177.4(2) . . . . ?
Pb N2 C6 C5 -5.3(3) . . . . ?
N1 C5 C6 N2 -2.3(3) . . . . ?
C4 C5 C6 N2 178.0(2) . . . . ?
N1 C5 C6 N5 178.2(2) . . . . ?
C4 C5 C6 N5 -1.4(4) . . . . ?
N2 N3 C7 N4 173.3(2) . . . . ?
N2 N3 C7 S1 -6.4(4) . . . . ?
Pb S1 C7 N3 -7.8(3) . . . . ?
Pb S1 C7 N3 91.3(2) 2_656 . . . ?
Pb S1 C7 N4 172.5(2) . . . . ?
Pb S1 C7 N4 -88.4(2) 2_656 . . . ?

_refine_diff_density_max         1.408
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.125



####################################################################### 
# 
# 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 2106125'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;University of Tyumen
Russia
;
_audit_update_record             
;
2021-08-28 deposited with the CCDC.	2021-10-13 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         'C12 H14 N12 Pb2 S2, 2(N O3)'
_chemical_formula_sum            'C12 H14 N14 O6 Pb2 S2'
_chemical_formula_weight         928.87

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.1834(8)
_cell_length_b                   7.7618(8)
_cell_length_c                   10.8730(12)
_cell_angle_alpha                89.660(4)
_cell_angle_beta                 76.812(4)
_cell_angle_gamma                71.301(3)
_cell_volume                     557.61(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9273
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      30.65

_exptl_crystal_description       prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.766
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    15.330
_shelx_estimated_absorpt_T_min   0.339
_shelx_estimated_absorpt_T_max   0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_special_details   ?

_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            55573
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.778
_diffrn_reflns_theta_max         30.502
_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             3395
_reflns_number_gt                3190
_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       'APEX3 Software (Bruker, 2019)'
_computing_cell_refinement       'APEX3 Software (Bruker, 2019)'
_computing_data_reduction        'APEX3 Software (Bruker, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0028P)²+0.8722P] 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         3395
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0144
_refine_ls_wR_factor_ref         0.0289
_refine_ls_wR_factor_gt          0.0280
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
Pb Pb -0.11886(2) 0.82493(2) -0.07072(2) 0.00920(3) Uani 1 1 d . . . . .
S1 S 0.16495(8) 1.00353(8) -0.16693(5) 0.00937(10) Uani 1 1 d . . . . .
N1 N 0.2250(3) 1.0531(3) 0.27632(18) 0.0103(4) Uani 1 1 d . . . . .
N2 N 0.3671(3) 0.8701(3) 0.04371(18) 0.0092(4) Uani 1 1 d . . . . .
N3 N 0.4687(3) 0.7691(3) -0.07241(18) 0.0106(4) Uani 1 1 d . . . . .
N4 N 0.4681(3) 0.7128(3) -0.2779(2) 0.0126(4) Uani 1 1 d . . . . .
H4A H 0.577(5) 0.619(4) -0.287(3) 0.015 Uiso 1 1 d . U . . .
H4B H 0.431(5) 0.744(4) -0.340(3) 0.015 Uiso 1 1 d . U . . .
N5 N 0.6034(3) 0.6366(3) 0.1169(2) 0.0123(4) Uani 1 1 d . . . . .
H5A H 0.643(4) 0.570(4) 0.047(3) 0.015 Uiso 1 1 d . U . . .
H5B H 0.661(4) 0.604(4) 0.171(3) 0.015 Uiso 1 1 d . U . . .
N6 N 0.3438(3) 0.8901(3) 0.48713(19) 0.0143(4) Uani 1 1 d . . . . .
C1 C 0.1482(4) 1.1393(3) 0.3919(2) 0.0130(4) Uani 1 1 d . . . . .
H1 H 0.049130 1.262172 0.394505 0.016 Uiso 1 1 d R U . . .
C2 C 0.2082(4) 1.0581(3) 0.4968(2) 0.0140(5) Uani 1 1 d . . . . .
H2 H 0.154676 1.123051 0.581800 0.017 Uiso 1 1 d R U . . .
C4 C 0.4214(4) 0.8056(3) 0.3712(2) 0.0127(4) Uani 1 1 d . . . . .
H4 H 0.529027 0.685221 0.365537 0.015 Uiso 1 1 d R U . . .
C5 C 0.3641(3) 0.8857(3) 0.2647(2) 0.0093(4) Uani 1 1 d . . . . .
C6 C 0.4478(3) 0.7937(3) 0.1360(2) 0.0094(4) Uani 1 1 d . . . . .
C7 C 0.3831(3) 0.8154(3) -0.1676(2) 0.0091(4) Uani 1 1 d . . . . .
N7 N 0.0456(3) 0.5663(3) 0.2287(2) 0.0129(4) Uani 1 1 d . . . . .
O1 O 0.0953(3) 0.5824(2) 0.11198(17) 0.0183(4) Uani 1 1 d . . . . .
O2 O -0.1013(3) 0.5092(3) 0.27212(18) 0.0203(4) Uani 1 1 d . . . . .
O3 O 0.1413(3) 0.6028(3) 0.30191(19) 0.0216(4) Uani 1 1 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
Pb N2 2.4354(19) 2_575 ?
Pb N1 2.6009(19) 2_575 ?
Pb S1 2.8155(6) 2_575 ?
Pb S1 2.8274(6) . ?
Pb Pb 4.1099(3) 2_575 ?
S1 C7 1.765(2) . ?
S1 S1 3.8667(12) 2_575 ?
N1 C1 1.337(3) . ?
N1 C5 1.347(3) . ?
N2 C6 1.317(3) . ?
N2 N3 1.402(3) . ?
N3 C7 1.312(3) . ?
N4 C7 1.346(3) . ?
N4 H4A 0.87(3) . ?
N4 H4B 0.79(3) . ?
N5 C6 1.342(3) . ?
N5 H5A 0.86(3) . ?
N5 H5B 0.79(3) . ?
N6 C4 1.336(3) . ?
N6 C2 1.342(3) . ?
C1 C2 1.387(3) . ?
C1 H1 0.9863 . ?
C2 H2 0.9877 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9952 . ?
C5 C6 1.477(3) . ?
N7 O3 1.251(3) . ?
N7 O1 1.254(3) . ?
N7 O2 1.266(3) . ?

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 Pb N1 65.25(6) 2_575 2_575 ?
N2 Pb S1 69.03(5) 2_575 2_575 ?
N1 Pb S1 132.78(4) 2_575 2_575 ?
N2 Pb S1 84.63(5) 2_575 . ?
N1 Pb S1 78.28(4) 2_575 . ?
S1 Pb S1 86.508(17) 2_575 . ?
N2 Pb Pb 71.97(5) 2_575 2_575 ?
N1 Pb Pb 108.99(4) 2_575 2_575 ?
S1 Pb Pb 43.368(12) 2_575 2_575 ?
S1 Pb Pb 43.140(12) . 2_575 ?
C7 S1 Pb 98.74(8) . 2_575 ?
C7 S1 Pb 96.36(8) . . ?
Pb S1 Pb 93.492(17) 2_575 . ?
C7 S1 S1 101.05(8) . 2_575 ?
Pb S1 S1 46.875(13) 2_575 2_575 ?
Pb S1 S1 46.617(13) . 2_575 ?
C1 N1 C5 117.9(2) . . ?
C1 N1 Pb 125.62(15) . 2_575 ?
C5 N1 Pb 116.43(15) . 2_575 ?
C6 N2 N3 111.05(18) . . ?
C6 N2 Pb 122.46(15) . 2_575 ?
N3 N2 Pb 125.50(13) . 2_575 ?
C7 N3 N2 116.52(19) . . ?
C7 N4 H4A 122(2) . . ?
C7 N4 H4B 121(2) . . ?
H4A N4 H4B 116(3) . . ?
C6 N5 H5A 122(2) . . ?
C6 N5 H5B 119(2) . . ?
H5A N5 H5B 119(3) . . ?
C4 N6 C2 116.8(2) . . ?
N1 C1 C2 121.1(2) . . ?
N1 C1 H1 114.4 . . ?
C2 C1 H1 124.6 . . ?
N6 C2 C1 121.7(2) . . ?
N6 C2 H2 117.1 . . ?
C1 C2 H2 121.2 . . ?
N6 C4 C5 122.2(2) . . ?
N6 C4 H4 115.3 . . ?
C5 C4 H4 122.4 . . ?
N1 C5 C4 120.3(2) . . ?
N1 C5 C6 116.9(2) . . ?
C4 C5 C6 122.8(2) . . ?
N2 C6 N5 122.4(2) . . ?
N2 C6 C5 118.4(2) . . ?
N5 C6 C5 119.2(2) . . ?
N3 C7 N4 118.1(2) . . ?
N3 C7 S1 126.34(18) . . ?
N4 C7 S1 115.52(17) . . ?
O3 N7 O1 120.9(2) . . ?
O3 N7 O2 119.8(2) . . ?
O1 N7 O2 119.3(2) . . ?

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 169.7(2) . . . . ?
Pb N2 N3 C7 -21.5(3) 2_575 . . . ?
C5 N1 C1 C2 -0.7(3) . . . . ?
Pb N1 C1 C2 176.71(17) 2_575 . . . ?
C4 N6 C2 C1 1.2(4) . . . . ?
N1 C1 C2 N6 -0.5(4) . . . . ?
C2 N6 C4 C5 -0.7(4) . . . . ?
C1 N1 C5 C4 1.2(3) . . . . ?
Pb N1 C5 C4 -176.46(17) 2_575 . . . ?
C1 N1 C5 C6 -179.6(2) . . . . ?
Pb N1 C5 C6 2.8(3) 2_575 . . . ?
N6 C4 C5 N1 -0.5(4) . . . . ?
N6 C4 C5 C6 -179.7(2) . . . . ?
N3 N2 C6 N5 -1.8(3) . . . . ?
Pb N2 C6 N5 -170.95(17) 2_575 . . . ?
N3 N2 C6 C5 177.85(19) . . . . ?
Pb N2 C6 C5 8.7(3) 2_575 . . . ?
N1 C5 C6 N2 -7.4(3) . . . . ?
C4 C5 C6 N2 171.8(2) . . . . ?
N1 C5 C6 N5 172.3(2) . . . . ?
C4 C5 C6 N5 -8.5(3) . . . . ?
N2 N3 C7 N4 -175.0(2) . . . . ?
N2 N3 C7 S1 5.6(3) . . . . ?
Pb S1 C7 N3 8.2(2) 2_575 . . . ?
Pb S1 C7 N3 -86.4(2) . . . . ?
S1 S1 C7 N3 -39.4(2) 2_575 . . . ?
Pb S1 C7 N4 -171.18(17) 2_575 . . . ?
Pb S1 C7 N4 94.28(17) . . . . ?
S1 S1 C7 N4 141.25(17) 2_575 . . . ?

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
N4 H4A O3 0.87(3) 2.17(3) 3.034(3) 175(3) 2_665 yes
N4 H4B N6 0.79(3) 2.29(3) 3.071(3) 167(3) 1_554 yes
N5 H5A O1 0.86(3) 2.25(3) 3.000(3) 147(3) 2_665 yes
N5 H5B O2 0.79(3) 2.17(3) 2.932(3) 162(3) 1_655 yes
C1 H1 O2 0.99 2.43 3.298(3) 146.3 1_565 yes
C2 H2 S1 0.99 2.89 3.632(2) 132.7 1_556 yes
C2 H2 O3 0.99 2.56 3.368(3) 139.0 2_576 yes
C4 H4 O2 1.00 2.53 3.390(3) 144.3 1_655 yes

_refine_diff_density_max         1.126
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.131



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2106127'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;University of Tyumen
Russia
;
_audit_update_record             
;
2021-08-28 deposited with the CCDC.	2021-10-13 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         'C16 H22 N10 O Pb2 S2, 2(C N S)'
_chemical_formula_sum            'C18 H22 N12 O Pb2 S4'
_chemical_formula_weight         965.09

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 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+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.4190(10)
_cell_length_b                   10.2159(6)
_cell_length_c                   12.8155(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.731(2)
_cell_angle_gamma                90
_cell_volume                     2634.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      31.53

_exptl_crystal_description       prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    13.119
_shelx_estimated_absorpt_T_min   0.507
_shelx_estimated_absorpt_T_max   0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_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            52116
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.655
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3849
_reflns_number_gt                3414
_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       'APEX3 Software (Bruker, 2019)'
_computing_cell_refinement       'APEX3 Software (Bruker, 2019)'
_computing_data_reduction        'APEX3 Software (Bruker, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0081P)²+7.0717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3849
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0353
_refine_ls_wR_factor_gt          0.0340
_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
Pb Pb 0.04850(2) 0.69303(2) 0.12890(2) 0.01069(3) Uani 1 1 d . . . . .
S1 S -0.08570(3) 0.66393(6) 0.15070(5) 0.01099(13) Uani 1 1 d . . . . .
O1W O 0.000000 0.8929(3) 0.250000 0.0158(6) Uani 1 2 d S T P . .
H1A H 0.025100 0.959653 0.301700 0.024 Uiso 1 1 d R U . . .
N1 N 0.14513(12) 0.5313(2) 0.14349(17) 0.0121(5) Uani 1 1 d . . . . .
N2 N 0.01687(11) 0.4599(2) 0.12282(17) 0.0098(4) Uani 1 1 d . . . . .
N3 N -0.04837(11) 0.4114(2) 0.11227(18) 0.0115(5) Uani 1 1 d . . . . .
N4 N -0.15740(11) 0.4491(2) 0.11392(18) 0.0124(5) Uani 1 1 d . . . . .
H14A H -0.187529 0.503198 0.118950 0.015 Uiso 1 1 d R U . . .
N5 N 0.04416(12) 0.2378(2) 0.11919(19) 0.0150(5) Uani 1 1 d . . . . .
H16A H 0.009413 0.210305 0.125314 0.018 Uiso 1 1 d R U . . .
H16B H 0.076813 0.178705 0.122114 0.018 Uiso 1 1 d R U . . .
C1 C 0.20755(14) 0.5717(3) 0.1514(2) 0.0146(6) Uani 1 1 d . . . . .
H11 H 0.216872 0.661897 0.164359 0.017 Uiso 1 1 d R U . . .
C2 C 0.25994(15) 0.4883(3) 0.1416(2) 0.0177(6) Uani 1 1 d . . . . .
H12 H 0.304067 0.520281 0.147137 0.021 Uiso 1 1 d R U . . .
C3 C 0.24564(15) 0.3575(3) 0.1237(2) 0.0179(6) Uani 1 1 d . . . . .
H13 H 0.280119 0.297730 0.115804 0.022 Uiso 1 1 d R U . . .
C4 C 0.18121(15) 0.3135(3) 0.1171(2) 0.0175(6) Uani 1 1 d . . . . .
H14 H 0.170969 0.223384 0.105409 0.021 Uiso 1 1 d R U . . .
C5 C 0.13129(14) 0.4032(3) 0.1281(2) 0.0117(5) Uani 1 1 d . . . . .
C6 C 0.06078(14) 0.3653(3) 0.1232(2) 0.0117(5) Uani 1 1 d . . . . .
C7 C -0.09424(14) 0.4949(3) 0.1249(2) 0.0108(5) Uani 1 1 d . . . . .
C8 C -0.17339(14) 0.3119(3) 0.0971(2) 0.0152(5) Uani 1 1 d . . . . .
H18A H -0.156797 0.281120 0.034004 0.023 Uiso 1 1 d R U . . .
H18B H -0.152497 0.261420 0.158864 0.023 Uiso 1 1 d R U . . .
H18C H -0.221687 0.300330 0.087064 0.023 Uiso 1 1 d R U . . .
S2 S 0.15514(4) 1.04372(7) 0.61775(6) 0.01655(15) Uani 1 1 d . . . . .
N6 N 0.07446(13) 1.0357(3) 0.4168(2) 0.0230(6) Uani 1 1 d . . . . .
C9 C 0.10801(15) 1.0386(3) 0.5001(2) 0.0160(6) Uani 1 1 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
Pb N2 2.465(2) . ?
Pb N1 2.556(2) . ?
Pb S1 2.8139(7) 2 ?
Pb S1 2.8168(7) . ?
Pb O1W 2.842(2) . ?
Pb Pb 3.9542(3) 2 ?
S1 C7 1.761(3) . ?
S1 S1 3.9642(14) 2 ?
O1W H1A 1.0258 . ?
N1 C1 1.327(4) . ?
N1 C5 1.347(3) . ?
N2 C6 1.318(3) . ?
N2 N3 1.406(3) . ?
N3 C7 1.297(3) . ?
N4 C7 1.356(3) . ?
N4 C8 1.447(3) . ?
N4 H14A 0.8373 . ?
N5 C6 1.345(4) . ?
N5 H16A 0.7792 . ?
N5 H16B 0.8952 . ?
C1 C2 1.390(4) . ?
C1 H11 0.9500 . ?
C2 C3 1.379(4) . ?
C2 H12 0.9499 . ?
C3 C4 1.379(4) . ?
C3 H13 0.9499 . ?
C4 C5 1.395(4) . ?
C4 H14 0.9499 . ?
C5 C6 1.482(4) . ?
C8 H18A 0.9800 . ?
C8 H18B 0.9801 . ?
C8 H18C 0.9800 . ?
S2 C9 1.646(3) . ?
N6 C9 1.167(4) . ?

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 Pb N1 64.71(7) . . ?
N2 Pb S1 87.39(5) . 2 ?
N1 Pb S1 77.54(5) . 2 ?
N2 Pb S1 69.33(5) . . ?
N1 Pb S1 132.57(5) . . ?
S1 Pb S1 89.50(2) 2 . ?
N2 Pb O1W 126.70(6) . . ?
N1 Pb O1W 139.49(5) . . ?
S1 Pb O1W 65.65(3) 2 . ?
S1 Pb O1W 65.61(3) . . ?
N2 Pb Pb 82.04(5) . 2 ?
N1 Pb Pb 115.18(5) . 2 ?
S1 Pb Pb 45.421(14) 2 2 ?
S1 Pb Pb 45.362(14) . 2 ?
O1W Pb Pb 45.92(4) . 2 ?
C7 S1 Pb 107.06(9) . 2 ?
C7 S1 Pb 98.75(9) . . ?
Pb S1 Pb 89.217(19) 2 . ?
C7 S1 S1 99.74(9) . 2 ?
Pb S1 S1 45.277(14) 2 2 ?
Pb S1 S1 45.218(14) . 2 ?
Pb O1W H1A 130.4 . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Pb 121.63(19) . . ?
C5 N1 Pb 118.51(18) . . ?
C6 N2 N3 112.0(2) . . ?
C6 N2 Pb 122.26(18) . . ?
N3 N2 Pb 125.61(16) . . ?
C7 N3 N2 116.7(2) . . ?
C7 N4 C8 122.4(2) . . ?
C7 N4 H14A 117.6 . . ?
C8 N4 H14A 120.0 . . ?
C6 N5 H16A 125.0 . . ?
C6 N5 H16B 118.0 . . ?
H16A N5 H16B 115.9 . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H11 118.4 . . ?
C2 C1 H11 118.4 . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 H12 121.2 . . ?
C1 C2 H12 121.1 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H13 120.0 . . ?
C4 C3 H13 120.0 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H14 120.5 . . ?
C5 C4 H14 120.5 . . ?
N1 C5 C4 121.0(3) . . ?
N1 C5 C6 116.0(2) . . ?
C4 C5 C6 123.1(3) . . ?
N2 C6 N5 122.9(3) . . ?
N2 C6 C5 117.7(2) . . ?
N5 C6 C5 119.4(2) . . ?
N3 C7 N4 117.0(2) . . ?
N3 C7 S1 128.1(2) . . ?
N4 C7 S1 114.8(2) . . ?
N4 C8 H18A 109.5 . . ?
N4 C8 H18B 109.5 . . ?
H18A C8 H18B 109.5 . . ?
N4 C8 H18C 109.5 . . ?
H18A C8 H18C 109.5 . . ?
H18B C8 H18C 109.5 . . ?
N6 C9 S2 179.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 N3 C7 171.2(2) . . . . ?
Pb N2 N3 C7 -12.4(3) . . . . ?
C5 N1 C1 C2 1.8(4) . . . . ?
Pb N1 C1 C2 -168.9(2) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C1 N1 C5 C4 -1.9(4) . . . . ?
Pb N1 C5 C4 169.0(2) . . . . ?
C1 N1 C5 C6 178.3(2) . . . . ?
Pb N1 C5 C6 -10.8(3) . . . . ?
C3 C4 C5 N1 0.8(4) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
N3 N2 C6 N5 -3.1(4) . . . . ?
Pb N2 C6 N5 -179.53(19) . . . . ?
N3 N2 C6 C5 176.8(2) . . . . ?
Pb N2 C6 C5 0.3(3) . . . . ?
N1 C5 C6 N2 7.1(4) . . . . ?
C4 C5 C6 N2 -172.7(3) . . . . ?
N1 C5 C6 N5 -173.0(2) . . . . ?
C4 C5 C6 N5 7.2(4) . . . . ?
N2 N3 C7 N4 179.4(2) . . . . ?
N2 N3 C7 S1 1.7(4) . . . . ?
C8 N4 C7 N3 4.7(4) . . . . ?
C8 N4 C7 S1 -177.2(2) . . . . ?
Pb S1 C7 N3 -85.1(3) 2 . . . ?
Pb S1 C7 N3 6.8(3) . . . . ?
S1 S1 C7 N3 -39.0(3) 2 . . . ?
Pb S1 C7 N4 97.16(19) 2 . . . ?
Pb S1 C7 N4 -170.97(18) . . . . ?
S1 S1 C7 N4 143.20(18) 2 . . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.137



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2106126'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;University of Tyumen
Russia
;
_audit_update_record             
;
2021-08-28 deposited with the CCDC.	2021-10-13 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         'C16 H20 N10 Pb2 S2, 2(N O 3), C H4 O, H 2 O'
_chemical_formula_sum            'C17 H26 N12 O8 Pb2 S2'
_chemical_formula_weight         1005.00

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 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+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.5481(7)
_cell_length_b                   10.7642(3)
_cell_length_c                   12.7256(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.7400(10)
_cell_angle_gamma                90
_cell_volume                     2789.05(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9321
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      30.48

_exptl_crystal_description       prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    12.272
_shelx_estimated_absorpt_T_min   0.440
_shelx_estimated_absorpt_T_max   0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_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            53314
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.599
_diffrn_reflns_theta_max         30.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4276
_reflns_number_gt                3887
_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       'APEX3 Software (Bruker, 2019)'
_computing_cell_refinement       'APEX3 Software (Bruker, 2019)'
_computing_data_reduction        'APEX3 Software (Bruker, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0138P)²+9.6630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4276
_refine_ls_number_parameters     196
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0376
_refine_ls_wR_factor_gt          0.0366
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.150
_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
Pb Pb 0.05141(2) 0.65996(2) 0.12460(2) 0.01288(3) Uani 1 1 d . . . . .
S1 S -0.08430(3) 0.63451(5) 0.15478(5) 0.01378(11) Uani 1 1 d . . . . .
O1W O 0.000000 0.8843(4) 0.250000 0.103(2) Uani 1 2 d DS T P . .
H1W H -0.032127 0.924339 0.195606 0.154 Uiso 1 1 d DR U . A .
N1 N 0.14591(10) 0.5106(2) 0.12933(17) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.01897(10) 0.44358(19) 0.11916(16) 0.0135(4) Uani 1 1 d . . . . .
N3 N -0.04519(10) 0.3967(2) 0.11159(17) 0.0154(4) Uani 1 1 d . . . . .
N4 N -0.15246(11) 0.4258(2) 0.12559(18) 0.0184(4) Uani 1 1 d . . . . .
H4N H -0.1826(16) 0.474(3) 0.132(3) 0.022 Uiso 1 1 d . U . . .
N5 N 0.04578(12) 0.2335(2) 0.1143(2) 0.0216(5) Uani 1 1 d . . . . .
H5B H 0.0755(18) 0.178(3) 0.120(3) 0.026 Uiso 1 1 d . U . . .
H5A H 0.0038(18) 0.214(3) 0.120(3) 0.026 Uiso 1 1 d . U . . .
C1 C 0.20862(13) 0.5482(3) 0.1348(2) 0.0197(5) Uani 1 1 d . . . . .
H1 H 0.218046 0.634395 0.141827 0.024 Uiso 1 1 d R U . . .
C2 C 0.26006(14) 0.4660(3) 0.1303(2) 0.0229(5) Uani 1 1 d . . . . .
H2 H 0.303927 0.495361 0.134306 0.027 Uiso 1 1 d R U . . .
C3 C 0.24644(13) 0.3403(3) 0.1201(2) 0.0216(5) Uani 1 1 d . . . . .
H3 H 0.280833 0.282056 0.116492 0.026 Uiso 1 1 d R U . . .
C4 C 0.18169(14) 0.3005(3) 0.1151(2) 0.0207(5) Uani 1 1 d . . . . .
H4 H 0.171208 0.214624 0.108265 0.025 Uiso 1 1 d R U . . .
C5 C 0.13235(12) 0.3885(2) 0.12022(19) 0.0147(5) Uani 1 1 d . . . . .
C6 C 0.06250(12) 0.3537(2) 0.11825(19) 0.0152(5) Uani 1 1 d . . . . .
C7 C -0.09129(12) 0.4736(2) 0.12951(18) 0.0140(4) Uani 1 1 d . . . . .
C8 C -0.16644(14) 0.2951(3) 0.1062(2) 0.0240(6) Uani 1 1 d . . . . .
H8A H -0.141370 0.245429 0.162146 0.036 Uiso 1 1 d R U . . .
H8B H -0.153874 0.271606 0.037261 0.036 Uiso 1 1 d R U . . .
H8C H -0.213489 0.280054 0.105940 0.036 Uiso 1 1 d R U . . .
N6 N 0.16111(13) 0.9415(2) 0.1294(2) 0.0266(5) Uani 1 1 d . . . . .
O1 O 0.16646(11) 0.83042(18) 0.15626(18) 0.0292(5) Uani 1 1 d . . . . .
O2 O 0.20798(12) 1.0029(2) 0.1082(2) 0.0401(6) Uani 1 1 d . . . . .
O3 O 0.10618(14) 0.9914(3) 0.1220(4) 0.0815(13) Uani 1 1 d . . . . .
C10 C -0.0492(6) 0.9482(10) 0.1628(9) 0.075(3) Uiso 0.5 1 d D . P A 2
H10A H -0.057754 0.967663 0.234865 0.113 Uiso 0.5 1 calc R U P A 2
H10B H -0.002741 0.926469 0.164046 0.113 Uiso 0.5 1 calc R U P A 2
H10C H -0.076602 0.877963 0.135119 0.113 Uiso 0.5 1 calc R U P A 2
O5 O -0.0629(3) 1.0447(6) 0.1020(5) 0.0579(15) Uiso 0.5 1 d D . P A 2
H5 H -0.051250 1.031152 0.042273 0.087 Uiso 0.5 1 calc R U P A 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
Pb N2 2.421(2) . ?
Pb N1 2.515(2) . ?
Pb S1 2.8112(6) 2 ?
Pb S1 2.8788(6) . ?
Pb O1 2.977(2) . ?
Pb O1W 3.154(4) . ?
Pb Pb 4.0579(2) 2 ?
S1 C7 1.764(3) . ?
S1 S1 3.9514(12) 2 ?
O1W C10 1.557(11) 2 ?
O1W C10 1.557(10) . ?
O1W H1W 0.9888 . ?
O1W H1W 0.9888 2 ?
N1 C1 1.343(3) . ?
N1 C5 1.346(3) . ?
N2 C6 1.319(3) . ?
N2 N3 1.403(3) . ?
N3 C7 1.301(3) . ?
N4 C7 1.353(3) . ?
N4 C8 1.451(4) . ?
N4 H4N 0.82(3) . ?
N5 C6 1.338(3) . ?
N5 H5B 0.85(4) . ?
N5 H5A 0.90(4) . ?
C1 C2 1.385(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.480(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N6 O2 1.228(3) . ?
N6 O3 1.242(4) . ?
N6 O1 1.244(3) . ?
C10 O5 1.303(11) . ?
C10 H1W 0.5689 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O5 H5 0.8400 . ?

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 Pb N1 66.08(7) . . ?
N2 Pb S1 87.88(5) . 2 ?
N1 Pb S1 80.38(5) . 2 ?
N2 Pb S1 69.16(5) . . ?
N1 Pb S1 133.99(5) . . ?
S1 Pb S1 87.959(18) 2 . ?
N2 Pb O1 143.85(6) . . ?
N1 Pb O1 78.12(6) . . ?
S1 Pb O1 81.10(5) 2 . ?
S1 Pb O1 143.76(4) . . ?
N2 Pb O1W 129.89(7) . . ?
N1 Pb O1W 141.93(5) . . ?
S1 Pb O1W 67.74(4) 2 . ?
S1 Pb O1W 66.98(4) . . ?
O1 Pb O1W 76.92(6) . . ?
N2 Pb Pb 81.48(5) . 2 ?
N1 Pb Pb 117.60(5) . 2 ?
S1 Pb Pb 45.180(13) 2 2 ?
S1 Pb Pb 43.842(12) . 2 ?
O1 Pb Pb 112.44(5) . 2 ?
O1W Pb Pb 49.96(5) . 2 ?
C7 S1 Pb 106.29(8) . 2 ?
C7 S1 Pb 97.22(8) . . ?
Pb S1 Pb 90.978(17) 2 . ?
C7 S1 S1 98.92(8) . 2 ?
Pb S1 S1 46.726(13) 2 2 ?
Pb S1 S1 45.316(13) . 2 ?
C10 O1W C10 127.5(9) 2 . ?
C10 O1W Pb 118.0(4) 2 . ?
C10 O1W Pb 101.9(4) . . ?
C10 O1W H1W 127.9 2 . ?
C10 O1W H1W 1.4 . . ?
Pb O1W H1W 102.5 . . ?
Pb O1W H1W 116.772(10) . 2 ?
H1W O1W H1W 128.3 . 2 ?
C1 N1 C5 119.0(2) . . ?
C1 N1 Pb 122.76(17) . . ?
C5 N1 Pb 118.17(16) . . ?
C6 N2 N3 111.6(2) . . ?
C6 N2 Pb 121.45(17) . . ?
N3 N2 Pb 126.91(15) . . ?
C7 N3 N2 117.3(2) . . ?
C7 N4 C8 122.4(2) . . ?
C7 N4 H4N 118(2) . . ?
C8 N4 H4N 120(2) . . ?
C6 N5 H5B 120(2) . . ?
C6 N5 H5A 118(2) . . ?
H5B N5 H5A 121(3) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 116.0(2) . . ?
C4 C5 C6 122.4(2) . . ?
N2 C6 N5 122.6(2) . . ?
N2 C6 C5 118.1(2) . . ?
N5 C6 C5 119.3(2) . . ?
N3 C7 N4 116.5(2) . . ?
N3 C7 S1 127.82(19) . . ?
N4 C7 S1 115.61(19) . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 N6 O3 118.8(3) . . ?
O2 N6 O1 122.3(3) . . ?
O3 N6 O1 118.8(3) . . ?
N6 O1 Pb 121.06(18) . . ?
O5 C10 O1W 147.5(10) . . ?
O5 C10 H1W 149.2 . . ?
O1W C10 H1W 2.5 . . ?
O5 C10 H10A 109.5 . . ?
O1W C10 H10A 66.9 . . ?
H1W C10 H10A 65.1 . . ?
O5 C10 H10B 109.5 . . ?
O1W C10 H10B 49.2 . . ?
H1W C10 H10B 51.6 . . ?
H10A C10 H10B 109.5 . . ?
O5 C10 H10C 109.5 . . ?
O1W C10 H10C 101.6 . . ?
H1W C10 H10C 100.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10 O5 H5 109.5 . . ?

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
C6 N2 N3 C7 168.7(2) . . . . ?
Pb N2 N3 C7 -14.3(3) . . . . ?
C5 N1 C1 C2 0.6(4) . . . . ?
Pb N1 C1 C2 -175.6(2) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C1 N1 C5 C4 -0.8(4) . . . . ?
Pb N1 C5 C4 175.70(18) . . . . ?
C1 N1 C5 C6 178.0(2) . . . . ?
Pb N1 C5 C6 -5.5(3) . . . . ?
C3 C4 C5 N1 0.3(4) . . . . ?
C3 C4 C5 C6 -178.4(2) . . . . ?
N3 N2 C6 N5 -2.2(3) . . . . ?
Pb N2 C6 N5 -179.37(19) . . . . ?
N3 N2 C6 C5 176.96(19) . . . . ?
Pb N2 C6 C5 -0.2(3) . . . . ?
N1 C5 C6 N2 3.9(3) . . . . ?
C4 C5 C6 N2 -177.3(2) . . . . ?
N1 C5 C6 N5 -176.9(2) . . . . ?
C4 C5 C6 N5 1.9(4) . . . . ?
N2 N3 C7 N4 -177.7(2) . . . . ?
N2 N3 C7 S1 4.3(3) . . . . ?
C8 N4 C7 N3 2.1(4) . . . . ?
C8 N4 C7 S1 -179.7(2) . . . . ?
Pb S1 C7 N3 -88.7(2) 2 . . . ?
Pb S1 C7 N3 4.5(2) . . . . ?
S1 S1 C7 N3 -41.3(2) 2 . . . ?
Pb S1 C7 N4 93.30(18) 2 . . . ?
Pb S1 C7 N4 -173.55(17) . . . . ?
S1 S1 C7 N4 140.68(17) 2 . . . ?
O2 N6 O1 Pb -155.5(2) . . . . ?
O3 N6 O1 Pb 23.2(4) . . . . ?
C10 O1W C10 O5 28.3(16) 2 . . . ?
Pb O1W C10 O5 -111.9(18) . . . . ?

_refine_diff_density_max         1.119
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.116



