# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_21gsgm34
_database_code_depnum_ccdc_archive 'CCDC 2257285'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;Tyumen State University
Russia
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H40 N20 O10 Pb4, 4(H2 O)'
_chemical_formula_sum            'C50 H48 N20 O14 Pb4'
_chemical_formula_weight         1981.84

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'

_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                   19.1999(8)
_cell_length_b                   15.1198(7)
_cell_length_c                   21.6170(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.1840(10)
_cell_angle_gamma                90
_cell_volume                     6026.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9328
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.285

_exptl_crystal_description       prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_F_000             3712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    11.220
_shelx_estimated_absorpt_T_min   0.507
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_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            104566
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.382
_diffrn_reflns_theta_max         28.282
_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             7479
_reflns_number_gt                6769
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0051P)²+35.5426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7479
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0381
_refine_ls_wR_factor_gt          0.0366
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Pb1 Pb 0.15697(2) 0.15404(2) 0.01320(2) 0.01622(3) Uani 1 1 d . . . . .
Pb2 Pb 0.22944(2) 0.13258(2) -0.19708(2) 0.01836(3) Uani 1 1 d . . . . .
O11 O 0.13636(13) 0.03531(16) -0.05840(11) 0.0259(5) Uani 1 1 d . . . . .
O12 O 0.18288(12) 0.13593(15) -0.11020(10) 0.0206(5) Uani 1 1 d . . . . .
O13 O 0.16404(16) 0.0005(2) -0.14939(14) 0.0428(8) Uani 1 1 d . . . . .
O17 O 0.17079(12) 0.04516(16) 0.09504(11) 0.0226(5) Uani 1 1 d . . . . .
O27 O 0.19945(12) 0.24890(16) 0.13514(11) 0.0240(5) Uani 1 1 d . . . . .
N11 N 0.04230(15) 0.22539(18) -0.06212(13) 0.0206(6) Uani 1 1 d . . . . .
N12 N 0.04651(14) 0.11544(17) 0.03496(12) 0.0168(5) Uani 1 1 d . . . . .
N13 N 0.04632(14) 0.05169(18) 0.08141(12) 0.0176(5) Uani 1 1 d . . . . .
N14 N 0.1317(2) -0.1764(2) 0.25549(17) 0.0413(9) Uani 1 1 d . . . . .
N16 N -0.07883(15) 0.11972(19) 0.01586(14) 0.0220(6) Uani 1 1 d . . . . .
H16A H -0.0758 0.0725 0.0423 0.026 Uiso 1 1 d R U . . .
H16B H -0.1188 0.1292 -0.0116 0.026 Uiso 1 1 d R U . . .
N21 N 0.40448(15) 0.13873(19) 0.27518(13) 0.0212(6) Uani 1 1 d . . . . .
N22 N 0.32705(15) 0.27559(19) 0.21405(12) 0.0198(6) Uani 1 1 d . . . . .
N23 N 0.29543(16) 0.34617(19) 0.17450(13) 0.0235(6) Uani 1 1 d . . . . .
N24 N 0.1123(2) 0.5202(3) 0.00566(19) 0.0517(10) Uani 1 1 d . . . . .
N26 N 0.42138(17) 0.37260(19) 0.25939(14) 0.0289(7) Uani 1 1 d . . . . .
H26A H 0.4663 0.3825 0.2784 0.035 Uiso 1 1 d R U . . .
H26B H 0.4044 0.4134 0.2399 0.035 Uiso 1 1 d R U . . .
C10 C 0.16035(17) 0.0557(2) -0.10604(16) 0.0217(7) Uani 1 1 d . . . . .
C11 C 0.0437(2) 0.2830(2) -0.10823(17) 0.0267(8) Uani 1 1 d . . . . .
H11 H 0.0877 0.2909 -0.1195 0.032 Uiso 1 1 d R U . . .
C12 C -0.0161(2) 0.3317(3) -0.14028(19) 0.0336(9) Uani 1 1 d . . . . .
H12 H -0.0135 0.3722 -0.1732 0.040 Uiso 1 1 d R U . . .
C13 C -0.0797(2) 0.3203(3) -0.12359(19) 0.0338(9) Uani 1 1 d . . . . .
H13 H -0.1215 0.3536 -0.1446 0.041 Uiso 1 1 d R U . . .
C14 C -0.08231(19) 0.2604(2) -0.07619(18) 0.0270(8) Uani 1 1 d . . . . .
H14 H -0.1258 0.2517 -0.0641 0.032 Uiso 1 1 d R U . . .
C15 C -0.02004(17) 0.2129(2) -0.04655(16) 0.0189(6) Uani 1 1 d . . . . .
C16 C -0.01719(17) 0.1449(2) 0.00411(15) 0.0168(6) Uani 1 1 d . . . . .
C17 C 0.11134(17) 0.0212(2) 0.10793(15) 0.0182(6) Uani 1 1 d . . . . .
C18 C 0.11733(18) -0.0476(2) 0.15861(15) 0.0201(7) Uani 1 1 d . . . . .
C19 C 0.0569(2) -0.0793(2) 0.17611(16) 0.0238(7) Uani 1 1 d . . . . .
H19 H 0.0097 -0.0577 0.1556 0.029 Uiso 1 1 d R U . . .
C21 C 0.4397(2) 0.0690(2) 0.30726(17) 0.0269(8) Uani 1 1 d . . . . .
H21 H 0.4224 0.0114 0.2937 0.032 Uiso 1 1 d R U . . .
C22 C 0.5006(2) 0.0776(3) 0.35949(18) 0.0336(9) Uani 1 1 d . . . . .
H22 H 0.5253 0.0268 0.3805 0.040 Uiso 1 1 d R U . . .
C23 C 0.5246(2) 0.1612(3) 0.38050(17) 0.0333(9) Uani 1 1 d . . . . .
H23 H 0.5657 0.1687 0.4167 0.040 Uiso 1 1 d R U . . .
C24 C 0.4882(2) 0.2342(3) 0.34831(16) 0.0273(8) Uani 1 1 d . . . . .
H24 H 0.5032 0.2925 0.3623 0.033 Uiso 1 1 d R U . . .
C25 C 0.42901(18) 0.2200(2) 0.29483(15) 0.0196(7) Uani 1 1 d . . . . .
C26 C 0.38976(18) 0.2934(2) 0.25387(15) 0.0206(7) Uani 1 1 d . . . . .
C27 C 0.23128(18) 0.3233(2) 0.13661(15) 0.0212(7) Uani 1 1 d . . . . .
C28 C 0.1918(2) 0.3936(3) 0.09200(16) 0.0272(8) Uani 1 1 d . . . . .
C29 C 0.2221(3) 0.4742(3) 0.0843(3) 0.0547(14) Uani 1 1 d . . . . .
H29 H 0.2705 0.4877 0.1080 0.066 Uiso 1 1 d R U . . .
C110 C 0.0676(2) -0.1426(3) 0.2238(2) 0.0369(10) Uani 1 1 d . . . . .
H110 H 0.0260 -0.1638 0.2348 0.044 Uiso 1 1 d R U . . .
C112 C 0.1894(2) -0.1453(3) 0.23879(18) 0.0341(9) Uani 1 1 d . . . . .
H112 H 0.2360 -0.1678 0.2608 0.041 Uiso 1 1 d R U . . .
C113 C 0.18496(19) -0.0822(2) 0.19109(16) 0.0240(7) Uani 1 1 d . . . . .
H113 H 0.2274 -0.0629 0.1807 0.029 Uiso 1 1 d R U . . .
C210 C 0.1805(3) 0.5359(4) 0.0411(3) 0.0692(17) Uani 1 1 d . . . . .
H210 H 0.2016 0.5916 0.0367 0.083 Uiso 1 1 d R U . . .
C212 C 0.0837(2) 0.4433(3) 0.01451(19) 0.0399(10) Uani 1 1 d . . . . .
H212 H 0.0349 0.4318 -0.0091 0.048 Uiso 1 1 d R U . . .
C213 C 0.1206(2) 0.3786(3) 0.05599(18) 0.0311(9) Uani 1 1 d . . . . .
H213 H 0.0974 0.3241 0.0599 0.037 Uiso 1 1 d R U . . .
O1 O 0.07917(18) 0.6278(2) 0.28889(18) 0.0630(11) Uani 1 1 d . . . . .
H1A H 0.1047 0.5863 0.3183 0.094 Uiso 1 1 d R U . . .
H1B H 0.1104 0.6766 0.2887 0.094 Uiso 1 1 d R U . . .
O2 O 0.26610(15) 0.63228(19) 0.44194(13) 0.0363(6) Uani 1 1 d . . . . .
H2A H 0.2519 0.5836 0.4212 0.055 Uiso 1 1 d R U . . .
H2B H 0.2353 0.6796 0.4211 0.055 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 O11 2.331(2) . y
Pb1 N12 2.370(3) . y
Pb1 O17 2.377(2) . y
Pb1 N11 2.581(3) . y
Pb1 O12 2.860(2) . y
Pb1 O27 2.911(2) . y
Pb1 Pb1 3.7715(3) 2 y
Pb1 Pb2 3.9786(3) 2 y
Pb2 O12 2.294(2) . y
Pb2 O27 2.394(2) 2 y
Pb2 N22 2.401(3) 2 y
Pb2 N21 2.655(3) 2 y
Pb2 O13 2.711(3) . y
Pb2 O17 2.815(2) 2 y
O11 C10 1.278(4) . ?
O12 C10 1.300(4) . ?
O13 C10 1.272(4) . ?
O17 C17 1.299(4) . ?
O27 C27 1.277(4) . ?
O27 Pb2 2.394(2) 2 ?
N11 C11 1.330(4) . ?
N11 C15 1.344(4) . ?
N12 C16 1.298(4) . ?
N12 N13 1.392(3) . ?
N13 C17 1.304(4) . ?
N14 C110 1.333(5) . ?
N14 C112 1.343(5) . ?
N16 C16 1.333(4) . ?
N16 H16A 0.9055 . ?
N16 H16B 0.8414 . ?
N21 C21 1.337(4) . ?
N21 C25 1.342(4) . ?
N21 Pb2 2.655(3) 2 ?
N22 C26 1.298(4) . ?
N22 N23 1.396(4) . ?
N22 Pb2 2.401(3) 2 ?
N23 C27 1.321(4) . ?
N24 C212 1.322(6) . ?
N24 C210 1.341(6) . ?
N26 C26 1.332(4) . ?
N26 H26A 0.8582 . ?
N26 H26B 0.7671 . ?
C11 C12 1.378(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.492(4) . ?
C17 C18 1.492(4) . ?
C18 C113 1.395(5) . ?
C18 C19 1.401(5) . ?
C19 C110 1.379(5) . ?
C19 H19 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.488(4) . ?
C27 C28 1.491(5) . ?
C28 C29 1.381(6) . ?
C28 C213 1.391(5) . ?
C29 C210 1.402(6) . ?
C29 H29 0.9500 . ?
C110 H110 0.9500 . ?
C112 C113 1.390(5) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C210 H210 0.9500 . ?
C212 C213 1.382(5) . ?
C212 H212 0.9500 . ?
C213 H213 0.9500 . ?
O1 H1A 0.9290 . ?
O1 H1B 0.9514 . ?
O2 H2A 0.8648 . ?
O2 H2B 0.9572 . ?

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
O11 Pb1 N12 86.93(9) . . ?
O11 Pb1 O17 85.63(8) . . ?
N12 Pb1 O17 66.55(8) . . ?
O11 Pb1 N11 86.90(9) . . ?
N12 Pb1 N11 64.85(9) . . ?
O17 Pb1 N11 131.12(8) . . ?
O11 Pb1 O12 49.34(7) . . ?
N12 Pb1 O12 124.03(8) . . ?
O17 Pb1 O12 128.00(7) . . ?
N11 Pb1 O12 77.95(8) . . ?
O11 Pb1 O27 159.01(8) . . ?
N12 Pb1 O27 88.97(8) . . ?
O17 Pb1 O27 73.87(8) . . ?
N11 Pb1 O27 109.86(8) . . ?
O12 Pb1 O27 144.51(7) . . ?
O11 Pb1 Pb1 83.81(6) . 2 ?
N12 Pb1 Pb1 165.44(6) . 2 ?
O17 Pb1 Pb1 101.46(5) . 2 ?
N11 Pb1 Pb1 125.58(6) . 2 ?
O12 Pb1 Pb1 55.98(4) . 2 ?
O27 Pb1 Pb1 95.67(5) . 2 ?
O11 Pb1 Pb2 123.02(6) . 2 ?
N12 Pb1 Pb2 93.05(6) . 2 ?
O17 Pb1 Pb2 44.23(6) . 2 ?
N11 Pb1 Pb2 142.93(6) . 2 ?
O12 Pb1 Pb2 137.28(4) . 2 ?
O27 Pb1 Pb2 36.70(5) . 2 ?
Pb1 Pb1 Pb2 82.677(5) 2 2 ?
O12 Pb2 O27 79.49(8) . 2 ?
O12 Pb2 N22 80.95(8) . 2 ?
O27 Pb2 N22 65.59(9) 2 2 ?
O12 Pb2 N21 89.46(8) . 2 ?
O27 Pb2 N21 129.06(9) 2 2 ?
N22 Pb2 N21 63.59(9) 2 2 ?
O12 Pb2 O13 51.51(8) . . ?
O27 Pb2 O13 125.52(8) 2 . ?
N22 Pb2 O13 118.96(9) 2 . ?
N21 Pb2 O13 78.38(9) 2 . ?
O12 Pb2 O17 72.80(7) . 2 ?
O27 Pb2 O17 75.48(8) 2 2 ?
N22 Pb2 O17 136.24(8) 2 2 ?
N21 Pb2 O17 147.29(8) 2 2 ?
O13 Pb2 O17 69.05(8) . 2 ?
C10 O11 Pb1 108.5(2) . . ?
C10 O12 Pb2 104.43(19) . . ?
C10 O12 Pb1 82.93(18) . . ?
Pb2 O12 Pb1 167.00(10) . . ?
C10 O13 Pb2 85.6(2) . . ?
C17 O17 Pb1 115.5(2) . . ?
C27 O27 Pb2 116.1(2) . 2 ?
C27 O27 Pb1 117.92(19) . . ?
Pb2 O27 Pb1 96.70(8) 2 . ?
C11 N11 C15 119.1(3) . . ?
C11 N11 Pb1 123.7(2) . . ?
C15 N11 Pb1 116.5(2) . . ?
C16 N12 N13 114.6(3) . . ?
C16 N12 Pb1 125.5(2) . . ?
N13 N12 Pb1 119.73(19) . . ?
C17 N13 N12 111.5(3) . . ?
C110 N14 C112 116.2(3) . . ?
C16 N16 H16A 116.1 . . ?
C16 N16 H16B 120.0 . . ?
H16A N16 H16B 117.7 . . ?
C21 N21 C25 118.4(3) . . ?
C21 N21 Pb2 124.2(2) . 2 ?
C25 N21 Pb2 115.2(2) . 2 ?
C26 N22 N23 114.3(3) . . ?
C26 N22 Pb2 125.8(2) . 2 ?
N23 N22 Pb2 119.6(2) . 2 ?
C27 N23 N22 110.6(3) . . ?
C212 N24 C210 116.9(4) . . ?
C26 N26 H26A 124.8 . . ?
C26 N26 H26B 124.1 . . ?
H26A N26 H26B 109.9 . . ?
O13 C10 O11 122.8(3) . . ?
O13 C10 O12 118.3(3) . . ?
O11 C10 O12 118.9(3) . . ?
N11 C11 C12 122.6(3) . . ?
N11 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.8 . . ?
N11 C15 C14 121.6(3) . . ?
N11 C15 C16 115.3(3) . . ?
C14 C15 C16 123.1(3) . . ?
N12 C16 N16 124.3(3) . . ?
N12 C16 C15 116.8(3) . . ?
N16 C16 C15 118.9(3) . . ?
O17 C17 N13 126.7(3) . . ?
O17 C17 C18 117.3(3) . . ?
N13 C17 C18 115.9(3) . . ?
C113 C18 C19 117.4(3) . . ?
C113 C18 C17 120.1(3) . . ?
C19 C18 C17 122.5(3) . . ?
C110 C19 C18 118.5(3) . . ?
C110 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N21 C21 C22 122.6(4) . . ?
N21 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
N21 C25 C24 122.5(3) . . ?
N21 C25 C26 114.9(3) . . ?
C24 C25 C26 122.6(3) . . ?
N22 C26 N26 124.2(3) . . ?
N22 C26 C25 117.5(3) . . ?
N26 C26 C25 118.3(3) . . ?
O27 C27 N23 127.1(3) . . ?
O27 C27 C28 117.3(3) . . ?
N23 C27 C28 115.6(3) . . ?
C29 C28 C213 117.2(4) . . ?
C29 C28 C27 123.5(4) . . ?
C213 C28 C27 119.3(4) . . ?
C28 C29 C210 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C210 C29 H29 120.4 . . ?
N14 C110 C19 125.0(4) . . ?
N14 C110 H110 117.5 . . ?
C19 C110 H110 117.5 . . ?
N14 C112 C113 123.7(4) . . ?
N14 C112 H112 118.2 . . ?
C113 C112 H112 118.2 . . ?
C112 C113 C18 119.2(3) . . ?
C112 C113 H113 120.4 . . ?
C18 C113 H113 120.4 . . ?
N24 C210 C29 123.1(5) . . ?
N24 C210 H210 118.4 . . ?
C29 C210 H210 118.4 . . ?
N24 C212 C213 123.9(4) . . ?
N24 C212 H212 118.0 . . ?
C213 C212 H212 118.0 . . ?
C212 C213 C28 119.6(4) . . ?
C212 C213 H213 120.2 . . ?
C28 C213 H213 120.2 . . ?
H1A O1 H1B 108.4 . . ?
H2A O2 H2B 109.1 . . ?

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
C16 N12 N13 C17 176.3(3) . . . . ?
Pb1 N12 N13 C17 0.4(3) . . . . ?
C26 N22 N23 C27 -178.5(3) . . . . ?
Pb2 N22 N23 C27 7.5(3) 2 . . . ?
Pb2 O13 C10 O11 -175.4(3) . . . . ?
Pb2 O13 C10 O12 3.7(3) . . . . ?
Pb1 O11 C10 O13 172.0(3) . . . . ?
Pb1 O11 C10 O12 -7.1(4) . . . . ?
Pb2 O12 C10 O13 -4.5(4) . . . . ?
Pb1 O12 C10 O13 -173.6(3) . . . . ?
Pb2 O12 C10 O11 174.6(3) . . . . ?
Pb1 O12 C10 O11 5.6(3) . . . . ?
C15 N11 C11 C12 1.0(6) . . . . ?
Pb1 N11 C11 C12 -168.4(3) . . . . ?
N11 C11 C12 C13 0.3(6) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C11 N11 C15 C14 -1.8(5) . . . . ?
Pb1 N11 C15 C14 168.4(3) . . . . ?
C11 N11 C15 C16 178.0(3) . . . . ?
Pb1 N11 C15 C16 -11.8(4) . . . . ?
C13 C14 C15 N11 1.3(6) . . . . ?
C13 C14 C15 C16 -178.5(3) . . . . ?
N13 N12 C16 N16 1.9(5) . . . . ?
Pb1 N12 C16 N16 177.5(2) . . . . ?
N13 N12 C16 C15 -179.6(3) . . . . ?
Pb1 N12 C16 C15 -4.0(4) . . . . ?
N11 C15 C16 N12 10.7(4) . . . . ?
C14 C15 C16 N12 -169.5(3) . . . . ?
N11 C15 C16 N16 -170.7(3) . . . . ?
C14 C15 C16 N16 9.1(5) . . . . ?
Pb1 O17 C17 N13 -1.1(4) . . . . ?
Pb1 O17 C17 C18 179.5(2) . . . . ?
N12 N13 C17 O17 0.5(5) . . . . ?
N12 N13 C17 C18 179.9(3) . . . . ?
O17 C17 C18 C113 1.4(5) . . . . ?
N13 C17 C18 C113 -178.1(3) . . . . ?
O17 C17 C18 C19 -179.3(3) . . . . ?
N13 C17 C18 C19 1.2(5) . . . . ?
C113 C18 C19 C110 -0.3(5) . . . . ?
C17 C18 C19 C110 -179.6(3) . . . . ?
C25 N21 C21 C22 -0.4(5) . . . . ?
Pb2 N21 C21 C22 -162.7(3) 2 . . . ?
N21 C21 C22 C23 1.9(6) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C21 N21 C25 C24 -2.0(5) . . . . ?
Pb2 N21 C25 C24 161.9(3) 2 . . . ?
C21 N21 C25 C26 176.0(3) . . . . ?
Pb2 N21 C25 C26 -20.1(3) 2 . . . ?
C23 C24 C25 N21 2.7(5) . . . . ?
C23 C24 C25 C26 -175.2(3) . . . . ?
N23 N22 C26 N26 2.5(5) . . . . ?
Pb2 N22 C26 N26 175.9(2) 2 . . . ?
N23 N22 C26 C25 -176.3(3) . . . . ?
Pb2 N22 C26 C25 -2.8(4) 2 . . . ?
N21 C25 C26 N22 16.1(4) . . . . ?
C24 C25 C26 N22 -165.8(3) . . . . ?
N21 C25 C26 N26 -162.7(3) . . . . ?
C24 C25 C26 N26 15.3(5) . . . . ?
Pb2 O27 C27 N23 -9.2(4) 2 . . . ?
Pb1 O27 C27 N23 -123.2(3) . . . . ?
Pb2 O27 C27 C28 172.2(2) 2 . . . ?
Pb1 O27 C27 C28 58.3(3) . . . . ?
N22 N23 C27 O27 1.3(4) . . . . ?
N22 N23 C27 C28 179.9(3) . . . . ?
O27 C27 C28 C29 -174.1(4) . . . . ?
N23 C27 C28 C29 7.2(5) . . . . ?
O27 C27 C28 C213 6.3(5) . . . . ?
N23 C27 C28 C213 -172.5(3) . . . . ?
C213 C28 C29 C210 -0.4(7) . . . . ?
C27 C28 C29 C210 180.0(5) . . . . ?
C112 N14 C110 C19 -0.1(7) . . . . ?
C18 C19 C110 N14 0.5(6) . . . . ?
C110 N14 C112 C113 -0.5(6) . . . . ?
N14 C112 C113 C18 0.7(6) . . . . ?
C19 C18 C113 C112 -0.3(5) . . . . ?
C17 C18 C113 C112 179.0(3) . . . . ?
C212 N24 C210 C29 2.1(9) . . . . ?
C28 C29 C210 N24 -0.9(9) . . . . ?
C210 N24 C212 C213 -2.2(7) . . . . ?
N24 C212 C213 C28 0.9(6) . . . . ?
C29 C28 C213 C212 0.4(6) . . . . ?
C27 C28 C213 C212 -179.9(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
N16 H16A O11 0.91 2.09 2.851(4) 141.2 5
N16 H16B O2 0.84 2.16 2.967(4) 161.1 3_444
N26 H26A O1 0.86 2.12 2.917(5) 154.0 6_665
C12 H12 O1 0.95 2.47 3.161(5) 129.8 5_565
C113 H113 O13 0.95 2.55 3.498(5) 175.3 2
O1 H1A O13 0.93 1.75 2.643(4) 159.9 8
O1 H1B N14 0.95 2.41 3.273(5) 151.4 1_565
O2 H2A O13 0.86 2.31 3.100(4) 151.1 8
O2 H2A O17 0.86 2.53 3.138(4) 127.9 7

_refine_diff_density_max         1.907
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.115

_shelxl_version_number           2013-3



####################################################################### 
# 
# 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 2355288'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;Tyumen State University
Russia
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-07-23 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         'C24 H20 N10 O2 Pb, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C25 H28 N10 O5 Pb'
_chemical_formula_weight         755.76

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'

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

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

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

_cell_length_a                   12.783(5)
_cell_length_b                   11.084(3)
_cell_length_c                   20.126(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.868(12)
_cell_angle_gamma                90
_cell_volume                     2809.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.35

_exptl_crystal_description       needle
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.060
_shelx_estimated_absorpt_T_min   0.291
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.774
_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            78795
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         27.877
_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             6708
_reflns_number_gt                5637
_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, 2022)'
_computing_cell_refinement       'APEX4 Software (Bruker, 2022)'
_computing_data_reduction        'APEX4 Software (Bruker, 2022)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0110P)²+3.6525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6708
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0448
_refine_ls_wR_factor_gt          0.0417
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_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 0.01124(2) 0.26026(2) 0.01529(2) 0.01212(3) Uani 1 1 d . . . . .
O17 O -0.02352(16) 0.33526(16) -0.10802(10) 0.0148(4) Uani 1 1 d . . . . .
O27 O -0.08278(16) 0.15417(16) 0.11312(10) 0.0162(4) Uani 1 1 d . . . . .
N11 N 0.16076(19) 0.3351(2) 0.11014(12) 0.0143(5) Uani 1 1 d . . . . .
N12 N 0.11015(19) 0.44197(19) -0.01033(12) 0.0130(5) Uani 1 1 d . . . . .
N13 N 0.0903(2) 0.49806(19) -0.07376(12) 0.0140(5) Uani 1 1 d . . . . .
N14 N -0.0417(2) 0.5884(2) -0.31785(13) 0.0185(5) Uani 1 1 d . . . . .
N16 N 0.2435(2) 0.5870(2) 0.01628(12) 0.0181(5) Uani 1 1 d . . . . .
H16A H 0.287247 0.616779 0.043301 0.022 Uiso 1 1 d R U . . .
H16B H 0.235777 0.609520 -0.020699 0.022 Uiso 1 1 d R U . . .
N21 N 0.17906(19) 0.1675(2) -0.02270(12) 0.0140(5) Uani 1 1 d . . . . .
N22 N 0.08457(19) 0.05894(19) 0.07109(12) 0.0135(5) Uani 1 1 d . . . . .
N23 N 0.03815(19) -0.00474(19) 0.11917(13) 0.0139(5) Uani 1 1 d . . . . .
N24 N -0.1928(2) -0.1247(2) 0.28666(13) 0.0208(6) Uani 1 1 d . . . . .
N26 N 0.1904(2) -0.1128(2) 0.07307(13) 0.0180(5) Uani 1 1 d . . . . .
H26A H 0.158951 -0.141664 0.103671 0.022 Uiso 1 1 d R U . . .
H26B H 0.242611 -0.147044 0.064651 0.022 Uiso 1 1 d R U . . .
C11 C 0.1801(2) 0.2830(2) 0.17103(15) 0.0174(6) Uani 1 1 d . . . . .
H11 H 0.144482 0.209896 0.177584 0.021 Uiso 1 1 d R U . . .
C12 C 0.2496(2) 0.3308(3) 0.22477(15) 0.0191(7) Uani 1 1 d . . . . .
H12 H 0.260706 0.291667 0.267392 0.023 Uiso 1 1 d R U . . .
C13 C 0.3029(2) 0.4370(3) 0.21542(15) 0.0187(6) Uani 1 1 d . . . . .
H13 H 0.351248 0.471829 0.251417 0.022 Uiso 1 1 d R U . . .
C14 C 0.2839(2) 0.4913(3) 0.15225(16) 0.0180(6) Uani 1 1 d . . . . .
H14 H 0.319711 0.563539 0.144289 0.022 Uiso 1 1 d R U . . .
C15 C 0.2119(2) 0.4386(2) 0.10082(15) 0.0134(6) Uani 1 1 d . . . . .
C16 C 0.1868(2) 0.4918(2) 0.03177(15) 0.0141(6) Uani 1 1 d . . . . .
C17 C 0.0219(2) 0.4352(2) -0.11783(14) 0.0126(6) Uani 1 1 d . . . . .
C18 C 0.0002(2) 0.4896(2) -0.18735(15) 0.0122(6) Uani 1 1 d . . . . .
C19 C -0.0606(2) 0.4281(2) -0.24052(15) 0.0174(6) Uani 1 1 d . . . . .
H19 H -0.089374 0.351178 -0.233253 0.021 Uiso 1 1 d R U . . .
C21 C 0.2279(2) 0.2236(2) -0.06827(15) 0.0161(6) Uani 1 1 d . . . . .
H21 H 0.200505 0.298920 -0.085782 0.019 Uiso 1 1 d R U . . .
C22 C 0.3164(2) 0.1769(3) -0.09108(15) 0.0172(6) Uani 1 1 d . . . . .
H22 H 0.348879 0.220091 -0.122884 0.021 Uiso 1 1 d R U . . .
C23 C 0.3561(2) 0.0666(3) -0.06657(16) 0.0190(6) Uani 1 1 d . . . . .
H23 H 0.416014 0.031894 -0.081482 0.023 Uiso 1 1 d R U . . .
C24 C 0.3062(2) 0.0074(2) -0.01947(16) 0.0177(7) Uani 1 1 d . . . . .
H24 H 0.332344 -0.068276 -0.001600 0.021 Uiso 1 1 d R U . . .
C25 C 0.2181(2) 0.0593(2) 0.00132(14) 0.0128(6) Uani 1 1 d . . . . .
C26 C 0.1616(2) -0.0001(2) 0.05125(15) 0.0125(6) Uani 1 1 d . . . . .
C27 C -0.0445(2) 0.0530(2) 0.13577(14) 0.0120(6) Uani 1 1 d . . . . .
C28 C -0.0947(2) -0.0102(2) 0.18855(15) 0.0131(6) Uani 1 1 d . . . . .
C29 C -0.1661(2) 0.0514(3) 0.22202(15) 0.0172(6) Uani 1 1 d . . . . .
H29 H -0.182695 0.133594 0.211828 0.021 Uiso 1 1 d R U . . .
C110 C -0.0789(3) 0.4793(3) -0.30402(15) 0.0196(7) Uani 1 1 d . . . . .
H110 H -0.119915 0.435162 -0.339791 0.024 Uiso 1 1 d R U . . .
C112 C 0.0163(2) 0.6474(2) -0.26600(15) 0.0167(6) Uani 1 1 d . . . . .
H112 H 0.043225 0.724760 -0.274505 0.020 Uiso 1 1 d R U . . .
C113 C 0.0394(2) 0.6027(2) -0.20093(15) 0.0153(6) Uani 1 1 d . . . . .
H113 H 0.081260 0.648205 -0.166142 0.018 Uiso 1 1 d R U . . .
C210 C -0.2121(3) -0.0085(3) 0.27012(17) 0.0211(7) Uani 1 1 d . . . . .
H210 H -0.259883 0.034947 0.292556 0.025 Uiso 1 1 d R U . . .
C212 C -0.1243(2) -0.1835(3) 0.25393(16) 0.0195(7) Uani 1 1 d . . . . .
H212 H -0.109534 -0.265832 0.264936 0.023 Uiso 1 1 calc R U . . .
C213 C -0.0741(2) -0.1311(2) 0.20520(15) 0.0160(6) Uani 1 1 d . . . . .
H213 H -0.026633 -0.176641 0.183603 0.019 Uiso 1 1 d R U . . .
O1 O 0.52138(19) 0.2152(2) 0.04414(13) 0.0328(6) Uani 1 1 d . . . . .
H1 H 0.592768 0.229367 0.066921 0.049 Uiso 1 1 d R U . . .
C1 C 0.4546(3) 0.2989(4) 0.0700(2) 0.0395(9) Uani 1 1 d . . . . .
H1A H 0.456850 0.283780 0.118172 0.059 Uiso 1 1 d R U . . .
H1B H 0.381560 0.289634 0.046002 0.059 Uiso 1 1 d R U . . .
H1C H 0.479197 0.381173 0.063593 0.059 Uiso 1 1 d R U . . .
O2 O 0.09543(17) 0.24989(18) 0.42222(11) 0.0244(5) Uani 1 1 d . . . . .
H2A H 0.059794 0.258846 0.450648 0.037 Uiso 1 1 d R U . . .
H2B H 0.075604 0.300526 0.392608 0.037 Uiso 1 1 d R U . . .
O3 O 0.72489(15) 0.26181(16) 0.09652(10) 0.0171(4) Uani 1 1 d . . . . .
H3A H 0.781420 0.218858 0.101511 0.026 Uiso 1 1 d R U . . .
H3B H 0.724740 0.292288 0.132991 0.026 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 N12 2.479(2) . y
Pb1 O17 2.583(2) . y
Pb1 N11 2.595(3) . y
Pb1 N22 2.600(2) . y
Pb1 N21 2.609(2) . y
Pb1 O27 2.741(2) . y
O17 C17 1.282(3) . ?
O27 C27 1.276(3) . ?
N11 C11 1.339(4) . ?
N11 C15 1.349(3) . ?
N12 C16 1.304(4) . ?
N12 N13 1.403(3) . ?
N13 C17 1.331(4) . ?
N14 C112 1.343(4) . ?
N14 C110 1.346(4) . ?
N16 C16 1.346(3) . ?
N16 H16A 0.7833 . ?
N16 H16B 0.7753 . ?
N21 C21 1.347(4) . ?
N21 C25 1.356(3) . ?
N22 C26 1.300(4) . ?
N22 N23 1.408(3) . ?
N23 C27 1.326(4) . ?
N24 C210 1.343(4) . ?
N24 C212 1.351(4) . ?
N26 C26 1.354(3) . ?
N26 H26A 0.8534 . ?
N26 H26B 0.8104 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.493(4) . ?
C17 C18 1.505(4) . ?
C18 C19 1.388(4) . ?
C18 C113 1.395(4) . ?
C19 C110 1.381(4) . ?
C19 H19 0.9500 . ?
C21 C22 1.391(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.488(4) . ?
C27 C28 1.505(4) . ?
C28 C213 1.395(4) . ?
C28 C29 1.401(4) . ?
C29 C210 1.386(4) . ?
C29 H29 0.9500 . ?
C110 H110 0.9500 . ?
C112 C113 1.384(4) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C210 H210 0.9500 . ?
C212 C213 1.388(4) . ?
C212 H212 0.9500 . ?
C213 H213 0.9500 . ?
O1 C1 1.418(4) . ?
O1 H1 0.9613 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 H2A 0.7963 . ?
O2 H2B 0.8262 . ?
O3 H3A 0.8568 . ?
O3 H3B 0.8083 . ?

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
N12 Pb1 O17 63.15(7) . . y
N12 Pb1 N11 63.62(8) . . y
O17 Pb1 N11 125.99(7) . . y
N12 Pb1 N22 128.93(8) . . y
O17 Pb1 N22 132.95(7) . . y
N11 Pb1 N22 77.94(7) . . y
N12 Pb1 N21 77.57(8) . . y
O17 Pb1 N21 81.94(7) . . y
N11 Pb1 N21 78.61(8) . . y
N22 Pb1 N21 62.27(7) . . y
N12 Pb1 O27 143.13(7) . . y
O17 Pb1 O27 143.50(6) . . y
N11 Pb1 O27 88.12(7) . . y
N22 Pb1 O27 59.44(7) . . y
N21 Pb1 O27 121.69(7) . . y
C17 O17 Pb1 114.74(17) . . ?
C27 O27 Pb1 116.41(17) . . ?
C11 N11 C15 118.4(3) . . ?
C11 N11 Pb1 122.19(19) . . ?
C15 N11 Pb1 118.87(18) . . ?
C16 N12 N13 113.7(2) . . ?
C16 N12 Pb1 124.25(19) . . ?
N13 N12 Pb1 122.01(17) . . ?
C17 N13 N12 111.7(2) . . ?
C112 N14 C110 116.4(3) . . ?
C16 N16 H16A 121.2 . . ?
C16 N16 H16B 119.4 . . ?
H16A N16 H16B 119.3 . . ?
C21 N21 C25 117.7(2) . . ?
C21 N21 Pb1 121.25(18) . . ?
C25 N21 Pb1 120.98(18) . . ?
C26 N22 N23 112.9(2) . . ?
C26 N22 Pb1 122.35(18) . . ?
N23 N22 Pb1 124.32(16) . . ?
C27 N23 N22 112.3(2) . . ?
C210 N24 C212 116.7(3) . . ?
C26 N26 H26A 116.4 . . ?
C26 N26 H26B 123.5 . . ?
H26A N26 H26B 118.8 . . ?
N11 C11 C12 123.0(3) . . ?
N11 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N11 C15 C14 121.9(3) . . ?
N11 C15 C16 115.7(2) . . ?
C14 C15 C16 122.4(3) . . ?
N12 C16 N16 123.8(3) . . ?
N12 C16 C15 117.0(2) . . ?
N16 C16 C15 119.2(3) . . ?
O17 C17 N13 127.8(3) . . ?
O17 C17 C18 118.2(2) . . ?
N13 C17 C18 113.9(2) . . ?
C19 C18 C113 117.6(3) . . ?
C19 C18 C17 120.7(2) . . ?
C113 C18 C17 121.8(3) . . ?
C110 C19 C18 119.7(3) . . ?
C110 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
N21 C21 C22 123.5(3) . . ?
N21 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N21 C25 C24 121.7(3) . . ?
N21 C25 C26 116.2(2) . . ?
C24 C25 C26 122.1(2) . . ?
N22 C26 N26 122.9(3) . . ?
N22 C26 C25 117.7(2) . . ?
N26 C26 C25 119.4(2) . . ?
O27 C27 N23 127.4(3) . . ?
O27 C27 C28 118.5(2) . . ?
N23 C27 C28 114.1(2) . . ?
C213 C28 C29 117.7(3) . . ?
C213 C28 C27 122.0(3) . . ?
C29 C28 C27 120.3(2) . . ?
C210 C29 C28 119.5(3) . . ?
C210 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
N14 C110 C19 123.4(3) . . ?
N14 C110 H110 118.3 . . ?
C19 C110 H110 118.3 . . ?
N14 C112 C113 124.1(3) . . ?
N14 C112 H112 118.0 . . ?
C113 C112 H112 117.9 . . ?
C112 C113 C18 118.8(3) . . ?
C112 C113 H113 120.6 . . ?
C18 C113 H113 120.6 . . ?
N24 C210 C29 123.4(3) . . ?
N24 C210 H210 118.3 . . ?
C29 C210 H210 118.3 . . ?
N24 C212 C213 124.0(3) . . ?
N24 C212 H212 118.0 . . ?
C213 C212 H212 118.0 . . ?
C212 C213 C28 118.7(3) . . ?
C212 C213 H213 120.6 . . ?
C28 C213 H213 120.6 . . ?
C1 O1 H1 107.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H2A O2 H2B 106.9 . . ?
H3A O3 H3B 105.0 . . ?

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
C16 N12 N13 C17 171.5(2) . . . . ?
Pb1 N12 N13 C17 -6.2(3) . . . . ?
C26 N22 N23 C27 -176.0(3) . . . . ?
Pb1 N22 N23 C27 -3.5(3) . . . . ?
C15 N11 C11 C12 0.4(4) . . . . ?
Pb1 N11 C11 C12 -171.3(2) . . . . ?
N11 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C11 N11 C15 C14 0.4(4) . . . . ?
Pb1 N11 C15 C14 172.4(2) . . . . ?
C11 N11 C15 C16 179.9(2) . . . . ?
Pb1 N11 C15 C16 -8.2(3) . . . . ?
C13 C14 C15 N11 -0.9(4) . . . . ?
C13 C14 C15 C16 179.6(3) . . . . ?
N13 N12 C16 N16 -1.0(4) . . . . ?
Pb1 N12 C16 N16 176.6(2) . . . . ?
N13 N12 C16 C15 179.1(2) . . . . ?
Pb1 N12 C16 C15 -3.2(3) . . . . ?
N11 C15 C16 N12 7.5(4) . . . . ?
C14 C15 C16 N12 -173.0(3) . . . . ?
N11 C15 C16 N16 -172.4(3) . . . . ?
C14 C15 C16 N16 7.1(4) . . . . ?
Pb1 O17 C17 N13 6.0(4) . . . . ?
Pb1 O17 C17 C18 -176.11(18) . . . . ?
N12 N13 C17 O17 -0.3(4) . . . . ?
N12 N13 C17 C18 -178.3(2) . . . . ?
O17 C17 C18 C19 -5.1(4) . . . . ?
N13 C17 C18 C19 173.1(3) . . . . ?
O17 C17 C18 C113 174.7(3) . . . . ?
N13 C17 C18 C113 -7.1(4) . . . . ?
C113 C18 C19 C110 0.7(4) . . . . ?
C17 C18 C19 C110 -179.6(3) . . . . ?
C25 N21 C21 C22 -0.8(4) . . . . ?
Pb1 N21 C21 C22 -178.8(2) . . . . ?
N21 C21 C22 C23 0.8(5) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C21 N21 C25 C24 0.6(4) . . . . ?
Pb1 N21 C25 C24 178.7(2) . . . . ?
C21 N21 C25 C26 -179.6(2) . . . . ?
Pb1 N21 C25 C26 -1.6(3) . . . . ?
C23 C24 C25 N21 -0.5(5) . . . . ?
C23 C24 C25 C26 179.8(3) . . . . ?
N23 N22 C26 N26 2.4(4) . . . . ?
Pb1 N22 C26 N26 -170.3(2) . . . . ?
N23 N22 C26 C25 -178.9(2) . . . . ?
Pb1 N22 C26 C25 8.4(4) . . . . ?
N21 C25 C26 N22 -4.4(4) . . . . ?
C24 C25 C26 N22 175.4(3) . . . . ?
N21 C25 C26 N26 174.4(3) . . . . ?
C24 C25 C26 N26 -5.8(4) . . . . ?
Pb1 O27 C27 N23 2.7(4) . . . . ?
Pb1 O27 C27 C28 -178.76(18) . . . . ?
N22 N23 C27 O27 0.3(4) . . . . ?
N22 N23 C27 C28 -178.4(2) . . . . ?
O27 C27 C28 C213 165.6(3) . . . . ?
N23 C27 C28 C213 -15.6(4) . . . . ?
O27 C27 C28 C29 -13.3(4) . . . . ?
N23 C27 C28 C29 165.5(3) . . . . ?
C213 C28 C29 C210 0.6(4) . . . . ?
C27 C28 C29 C210 179.6(3) . . . . ?
C112 N14 C110 C19 0.4(4) . . . . ?
C18 C19 C110 N14 -0.8(5) . . . . ?
C110 N14 C112 C113 0.2(4) . . . . ?
N14 C112 C113 C18 -0.3(4) . . . . ?
C19 C18 C113 C112 -0.1(4) . . . . ?
C17 C18 C113 C112 -179.9(3) . . . . ?
C212 N24 C210 C29 0.2(5) . . . . ?
C28 C29 C210 N24 -0.5(5) . . . . ?
C210 N24 C212 C213 0.0(5) . . . . ?
N24 C212 C213 C28 0.1(5) . . . . ?
C29 C28 C213 C212 -0.4(4) . . . . ?
C27 C28 C213 C212 -179.4(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
N16 H16A O2 0.78 2.13 2.856(3) 153.7 2 yes
N16 H16B O3 0.78 2.21 2.905(3) 149.9 3_665 yes
N26 H26B O2 0.81 2.34 3.119(3) 161.7 2_545 yes
C21 H21 N12 0.95 2.60 3.176(4) 119.5 . yes
C21 H21 N13 0.95 2.65 3.507(4) 150.0 . yes
C24 H24 O2 0.95 2.64 3.565(4) 165.3 2_545 yes
C113 H113 O27 0.95 2.44 3.218(3) 139.6 3_565 yes
C213 H213 O17 0.95 2.48 3.368(4) 155.5 3 yes
O1 H1 O3 0.96 1.73 2.684(3) 171.6 . yes
O2 H2A O1 0.80 2.04 2.804(3) 159.4 4_566 yes
O2 H2B N14 0.83 1.94 2.757(3) 173.3 3_565 yes
O3 H3A O27 0.86 1.86 2.701(3) 169.0 1_655 yes
O3 H3B N24 0.81 1.96 2.758(3) 167.7 2 yes

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.110



