#------------------------------------------------------------------------------
#$Date: 2026-05-06 00:39:38 +0200 (Wed, 06 May 2026) $
#$Revision: 305874 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251957.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251957
loop_
_publ_author_name
'Adhikari, Suman'
'Nath, Sourav'
'Kaminsky, Werner'
'Krajewski, Sebastian'
'Shukla, Rahul'
'Roy, Subhadip'
_publ_section_title
;
 Dative and Noncovalent Tetrel Bonding in Hemidirected Pb(II) Complexes
 with Thiosemicarbazone and Hydrazone Ligands: Significance in Crystal
 Packing and Computational Insights into Pb•••N/S/O
 Interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00202A
_journal_year                    2026
_chemical_formula_moiety         'C28 H22 N6 O6 Pb2, C2 H6 O S, 2(H2 O)'
_chemical_formula_sum            'C30 H32 N6 O9 Pb2 S'
_chemical_formula_weight         1067.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2026-04-02T14:37:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2026-04-09 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.922(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4145(3)
_cell_length_b                   15.5121(5)
_cell_length_c                   18.7691(6)
_cell_measurement_reflns_used    14569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     3263.11(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.083973
_diffrn_orient_matrix_UB_12      -0.010078
_diffrn_orient_matrix_UB_13      -0.006291
_diffrn_orient_matrix_UB_21      0.027072
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      0.053887
_diffrn_orient_matrix_UB_31      -0.013292
_diffrn_orient_matrix_UB_32      -0.063673
_diffrn_orient_matrix_UB_33      0.000996
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11602
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.716
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.433
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.886
_refine_diff_density_min         -1.748
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0
_reflns_number_gt                4451
_reflns_number_total             5968
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00202a2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251957
_shelx_estimated_absorpt_t_min   0.68
_shelx_estimated_absorpt_t_max   0.95
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.11818(2) 0.49608(2) 0.18477(2) 0.01389(9) Uani 1 1 d . . . . .
Pb2 Pb 0.51094(2) 0.88462(2) 0.49769(2) 0.01462(9) Uani 1 1 d . . . . .
N1 N 0.3455(5) 0.2391(4) 0.4786(3) 0.0201(13) Uani 1 1 d . . . . .
N2 N 0.3146(5) 0.3598(4) 0.2803(3) 0.0199(13) Uani 1 1 d . . . . .
N3 N 0.2935(5) 0.3996(3) 0.2106(3) 0.0177(13) Uani 1 1 d . . . . .
N4 N 0.2758(5) 0.6112(3) 0.2128(3) 0.0156(13) Uani 1 1 d . . . . .
N5 N 0.3442(5) 0.7266(3) 0.4170(3) 0.0156(13) Uani 1 1 d . . . . .
N6 N 0.3717(5) 0.7679(3) 0.4859(3) 0.0162(13) Uani 1 1 d . . . . .
O1 O 0.1782(4) 0.4590(3) 0.3110(2) 0.0224(11) Uani 1 1 d . . . . .
O2 O 0.1898(4) 0.4838(3) 0.0740(2) 0.0186(11) Uani 1 1 d . . . . .
O3 O 0.2171(4) 0.5225(3) -0.0571(2) 0.0227(12) Uani 1 1 d . . . . .
O4 O 0.4716(4) 0.8243(3) 0.3770(2) 0.0198(11) Uani 1 1 d . . . . .
O5 O 0.4836(4) 0.8617(3) 0.6172(2) 0.0205(11) Uani 1 1 d . . . . .
O6 O 0.5006(4) 0.8782(3) 0.7595(2) 0.0292(12) Uani 1 1 d . . . . .
C1 C 0.2666(6) 0.2573(4) 0.5196(4) 0.0199(16) Uani 1 1 d . . . . .
H1 H 0.269783 0.225795 0.56332 0.024 Uiso 1 1 calc R U . . .
C2 C 0.1798(6) 0.3197(5) 0.5023(3) 0.0243(17) Uani 1 1 d . . . . .
H2 H 0.124003 0.330287 0.53294 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1761(6) 0.3664(5) 0.4394(4) 0.0260(17) Uani 1 1 d . . . . .
H3 H 0.118211 0.410617 0.426933 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2562(6) 0.3493(5) 0.3943(4) 0.0225(17) Uani 1 1 d . . . . .
C5 C 0.3406(6) 0.2844(4) 0.4164(4) 0.0170(15) Uani 1 1 d . . . . .
H5 H 0.396869 0.271636 0.386549 0.02 Uiso 1 1 calc R U . . .
C6 C 0.2498(6) 0.3946(4) 0.3229(4) 0.0184(15) Uani 1 1 d . . . . .
C7 C 0.3634(6) 0.3700(4) 0.1705(4) 0.0189(16) Uani 1 1 d . . . . .
H7 H 0.419284 0.327631 0.191911 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3671(6) 0.3939(4) 0.0950(3) 0.0174(15) Uani 1 1 d . . . . .
C9 C 0.2841(6) 0.4486(4) 0.0520(4) 0.0163(15) Uani 1 1 d . . . . .
C10 C 0.2998(6) 0.4660(4) -0.0192(4) 0.0176(16) Uani 1 1 d . . . . .
C11 C 0.3920(6) 0.4285(4) -0.0466(3) 0.0207(16) Uani 1 1 d . . . . .
H11 H 0.401147 0.440998 -0.094753 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4711(6) 0.3727(5) -0.0043(3) 0.0222(16) Uani 1 1 d . . . . .
H12 H 0.532954 0.345898 -0.023721 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4594(6) 0.3565(4) 0.0654(3) 0.0209(16) Uani 1 1 d . . . . .
H13 H 0.514744 0.319257 0.094595 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2239(6) 0.5374(5) -0.1310(3) 0.0206(16) Uani 1 1 d . . . . .
H14A H 0.300757 0.564217 -0.133613 0.031 Uiso 1 1 calc R U . . .
H14B H 0.158976 0.575889 -0.152979 0.031 Uiso 1 1 calc R U . . .
H14C H 0.216798 0.48248 -0.157182 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3472(6) 0.6307(4) 0.1665(4) 0.0211(16) Uani 1 1 d . . . . .
H15 H 0.335992 0.601558 0.121196 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4357(6) 0.6909(5) 0.1816(4) 0.0280(18) Uani 1 1 d . . . . .
H16 H 0.48482 0.702903 0.147228 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4537(6) 0.7341(5) 0.2466(4) 0.0265(18) Uani 1 1 d . . . . .
H17 H 0.513552 0.777215 0.257268 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3817(6) 0.7132(4) 0.2971(4) 0.0176(16) Uani 1 1 d . . . . .
C19 C 0.2937(6) 0.6518(4) 0.2773(4) 0.0204(16) Uani 1 1 d . . . . .
H19 H 0.243839 0.637557 0.310802 0.025 Uiso 1 1 calc R U . . .
C20 C 0.4010(5) 0.7579(4) 0.3692(4) 0.0149(15) Uani 1 1 d . . . . .
C21 C 0.3107(6) 0.7380(4) 0.5320(4) 0.0188(16) Uani 1 1 d . . . . .
H21 H 0.249263 0.698177 0.513279 0.023 Uiso 1 1 calc R U . . .
C22 C 0.3248(6) 0.7581(4) 0.6092(4) 0.0195(16) Uani 1 1 d . . . . .
C23 C 0.4090(6) 0.8151(4) 0.6471(3) 0.0159(15) Uani 1 1 d . . . . .
C24 C 0.4138(6) 0.8223(5) 0.7237(4) 0.0226(17) Uani 1 1 d . . . . .
C25 C 0.3380(6) 0.7760(5) 0.7576(4) 0.0223(16) Uani 1 1 d . . . . .
H25 H 0.342366 0.782134 0.808348 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2546(6) 0.7198(5) 0.7182(4) 0.0266(18) Uani 1 1 d . . . . .
H26 H 0.20251 0.687519 0.741887 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2488(6) 0.7120(5) 0.6457(4) 0.0211(16) Uani 1 1 d . . . . .
H27 H 0.191401 0.674157 0.618897 0.025 Uiso 1 1 calc R U . . .
C28 C 0.5079(8) 0.8864(6) 0.8363(4) 0.049(3) Uani 1 1 d . . . . .
H28A H 0.428192 0.897648 0.846555 0.074 Uiso 1 1 calc R U . . .
H28B H 0.561111 0.934301 0.854616 0.074 Uiso 1 1 calc R U . . .
H28C H 0.539273 0.832835 0.86033 0.074 Uiso 1 1 calc R U . . .
O10 O -0.0706(10) 0.4252(8) 0.2926(6) 0.052(3) Uani 0.5 1 d . . P . .
H10O H -0.114888 0.458941 0.308662 0.079 Uiso 0.5 1 d R U P . .
H10P H -0.003915 0.440607 0.307822 0.079 Uiso 0.5 1 d R U P . .
O11 O 0.2802(8) 0.5545(6) 0.4362(4) 0.022(2) Uani 0.5 1 d . U P . .
H11O H 0.257082 0.531619 0.397766 0.033 Uiso 0.5 1 d R U P . .
H11P H 0.296522 0.602785 0.426174 0.033 Uiso 0.5 1 d R U P . .
O12 O 0.0921(5) 0.5592(3) 0.5166(3) 0.0381(14) Uani 1 1 d . . . . .
H12O H 0.12769 0.535416 0.552455 0.057 Uiso 1 1 d R U . . .
H12Q H 0.140497 0.563734 0.490918 0.057 Uiso 1 1 d R U . . .
S1 S 0.3637(2) 0.44190(18) 0.64454(17) 0.0777(11) Uani 1 1 d . . . . .
O9 O 0.2375(5) 0.4733(4) 0.6316(3) 0.0563(19) Uani 1 1 d . . . . .
C29 C 0.4304(10) 0.4927(9) 0.5786(7) 0.118(6) Uani 1 1 d . . . . .
H29A H 0.513841 0.47447 0.584461 0.177 Uiso 1 1 calc R U . . .
H29B H 0.387582 0.476597 0.53013 0.177 Uiso 1 1 calc R U . . .
H29C H 0.426848 0.555373 0.584469 0.177 Uiso 1 1 calc R U . . .
C30 C 0.4400(10) 0.5026(6) 0.7185(6) 0.074(4) Uani 1 1 d . U . . .
H30A H 0.523819 0.484726 0.729583 0.111 Uiso 1 1 calc R U . . .
H30B H 0.435162 0.563964 0.706003 0.111 Uiso 1 1 calc R U . . .
H30C H 0.403315 0.492679 0.760962 0.111 Uiso 1 1 calc R U . . .
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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pb1 O1 139.40(16) . . ?
O2 Pb1 N3 73.96(17) . . ?
O1 Pb1 N3 66.05(16) . . ?
O2 Pb1 N4 83.61(17) . . ?
O1 Pb1 N4 84.57(16) . . ?
N3 Pb1 N4 82.45(18) . . ?
O5 Pb2 N6 76.59(17) . . ?
O5 Pb2 O4 143.40(16) . . ?
N6 Pb2 O4 67.49(17) . . ?
O5 Pb2 N1 85.14(17) . 3_666 ?
N6 Pb2 N1 80.64(19) . 3_666 ?
O4 Pb2 N1 82.46(16) . 3_666 ?
O5 Pb2 Pb2 96.05(11) . 3_676 ?
N6 Pb2 Pb2 135.15(13) . 3_676 ?
O4 Pb2 Pb2 114.08(11) . 3_676 ?
N1 Pb2 Pb2 143.59(12) 3_666 3_676 ?
C1 N1 C5 118.0(6) . . ?
C1 N1 Pb2 123.7(5) . 3_666 ?
C5 N1 Pb2 118.0(4) . 3_666 ?
C6 N2 N3 111.5(5) . . ?
C7 N3 N2 111.6(5) . . ?
C7 N3 Pb1 132.3(5) . . ?
N2 N3 Pb1 115.6(4) . . ?
C15 N4 C19 118.2(6) . . ?
C15 N4 Pb1 121.7(4) . . ?
C19 N4 Pb1 120.0(4) . . ?
C20 N5 N6 113.9(5) . . ?
C21 N6 N5 113.0(5) . . ?
C21 N6 Pb2 129.9(5) . . ?
N5 N6 Pb2 117.0(4) . . ?
C6 O1 Pb1 114.2(4) . . ?
C9 O2 Pb1 136.9(4) . . ?
C10 O3 C14 116.5(5) . . ?
C20 O4 Pb2 114.4(4) . . ?
C23 O5 Pb2 134.5(4) . . ?
C24 O6 C28 116.2(6) . . ?
N1 C1 C2 123.5(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 120.4(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 116.9(6) . . ?
C3 C4 C6 122.0(6) . . ?
C5 C4 C6 121.0(6) . . ?
N1 C5 C4 122.8(6) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O1 C6 N2 129.2(6) . . ?
O1 C6 C4 116.2(6) . . ?
N2 C6 C4 114.6(6) . . ?
N3 C7 C8 127.5(6) . . ?
N3 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
C13 C8 C9 119.7(6) . . ?
C13 C8 C7 115.9(6) . . ?
C9 C8 C7 124.4(6) . . ?
O2 C9 C8 124.2(6) . . ?
O2 C9 C10 117.9(6) . . ?
C8 C9 C10 117.9(6) . . ?
O3 C10 C11 124.7(6) . . ?
O3 C10 C9 114.4(6) . . ?
C11 C10 C9 120.9(6) . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.5(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 121.4(6) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 122.6(6) . . ?
N4 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 119.9(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 118.6(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 117.8(6) . . ?
C19 C18 C20 122.4(6) . . ?
C17 C18 C20 119.8(6) . . ?
N4 C19 C18 122.8(6) . . ?
N4 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N5 C20 O4 126.9(6) . . ?
N5 C20 C18 116.3(6) . . ?
O4 C20 C18 116.7(6) . . ?
N6 C21 C22 127.9(6) . . ?
N6 C21 H21 116.1 . . ?
C22 C21 H21 116.1 . . ?
C23 C22 C27 120.3(6) . . ?
C23 C22 C21 125.2(6) . . ?
C27 C22 C21 114.5(6) . . ?
O5 C23 C22 124.5(6) . . ?
O5 C23 C24 118.6(6) . . ?
C22 C23 C24 116.9(6) . . ?
C25 C24 O6 123.8(6) . . ?
C25 C24 C23 121.1(6) . . ?
O6 C24 C23 115.0(6) . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.1(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C22 122.0(7) . . ?
C26 C27 H27 119 . . ?
C22 C27 H27 119 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H10O O10 H10P 106.8 . . ?
H11O O11 H11P 104.7 . . ?
H12O O12 H12Q 104.3 . . ?
O9 S1 C29 105.8(5) . . ?
O9 S1 C30 105.7(5) . . ?
C29 S1 C30 95.7(6) . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S1 C30 H30A 109.5 . . ?
S1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O2 2.381(5) . ?
Pb1 O1 2.409(4) . ?
Pb1 N3 2.472(5) . ?
Pb1 N4 2.519(5) . ?
Pb2 O5 2.349(4) . ?
Pb2 N6 2.391(5) . ?
Pb2 O4 2.414(4) . ?
Pb2 N1 2.508(6) 3_666 ?
Pb2 Pb2 3.5906(5) 3_676 ?
N1 C1 1.322(9) . ?
N1 C5 1.354(8) . ?
N2 C6 1.305(8) . ?
N2 N3 1.425(7) . ?
N3 C7 1.281(8) . ?
N4 C15 1.333(9) . ?
N4 C19 1.346(8) . ?
N5 C20 1.297(8) . ?
N5 N6 1.424(7) . ?
N6 C21 1.296(8) . ?
O1 C6 1.283(8) . ?
O2 C9 1.340(8) . ?
O3 C10 1.382(8) . ?
O3 C14 1.421(8) . ?
O4 C20 1.298(7) . ?
O5 C23 1.321(7) . ?
O6 C24 1.390(8) . ?
O6 C28 1.434(8) . ?
C1 C2 1.379(9) . ?
C1 H1 0.95 . ?
C2 C3 1.379(9) . ?
C2 H2 0.95 . ?
C3 C4 1.385(9) . ?
C3 H3 0.95 . ?
C4 C5 1.401(9) . ?
C4 C6 1.502(9) . ?
C5 H5 0.95 . ?
C7 C8 1.472(9) . ?
C7 H7 0.95 . ?
C8 C13 1.406(9) . ?
C8 C9 1.407(9) . ?
C9 C10 1.409(9) . ?
C10 C11 1.384(9) . ?
C11 C12 1.387(9) . ?
C11 H11 0.95 . ?
C12 C13 1.363(8) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.366(9) . ?
C15 H15 0.95 . ?
C16 C17 1.373(9) . ?
C16 H16 0.95 . ?
C17 C18 1.404(9) . ?
C17 H17 0.95 . ?
C18 C19 1.383(9) . ?
C18 C20 1.500(9) . ?
C19 H19 0.95 . ?
C21 C22 1.461(9) . ?
C21 H21 0.95 . ?
C22 C23 1.397(9) . ?
C22 C27 1.400(9) . ?
C23 C24 1.433(9) . ?
C24 C25 1.371(9) . ?
C25 C26 1.394(10) . ?
C25 H25 0.95 . ?
C26 C27 1.355(9) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
O10 H10O 0.8239 . ?
O10 H10P 0.7971 . ?
O11 H11O 0.8018 . ?
O11 H11P 0.8034 . ?
O12 H12O 0.8062 . ?
O12 H12Q 0.802 . ?
S1 O9 1.496(6) . ?
S1 C29 1.758(14) . ?
S1 C30 1.764(9) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
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
C5 H5 O5 0.95 2.49 3.169(8) 128.8 3_666 yes
C14 H14B O10 0.98 2.62 3.255(12) 122.3 3_565 yes
C15 H15 O2 0.95 2.52 3.201(8) 128.8 . yes
C19 H19 O11 0.95 2.65 3.371(11) 133.5 . yes
C28 H28A O9 0.98 2.33 3.265(11) 160 2_556 yes
C28 H28B O1 0.98 2.37 3.179(9) 139.7 4_676 yes
O10 H10O O9 0.82 2.22 3.027(13) 167.5 3_566 yes
O10 H10P O1 0.8 2.09 2.843(12) 158.3 . yes
O11 H11O O1 0.8 2.04 2.833(9) 168.6 . yes
O11 H11P N5 0.8 2.01 2.809(10) 171.5 . yes
O12 H12O O9 0.81 2 2.798(7) 170.3 . yes
O12 H12Q O11 0.8 2.06 2.850(10) 168.6 . yes
C29 H29A O11 0.98 2.49 3.446(16) 163.6 3_666 yes
C29 H29B O11 0.98 2.29 3.044(15) 132.8 . yes
