# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x
_database_code_depnum_ccdc_archive 'CCDC 2339838'
loop_
_audit_author_name
_audit_author_address
'Qi Luo'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Tb-TCPE
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H32 N2 O11 Pb2'
_chemical_formula_weight         1083.01

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                   16.4600(6)
_cell_length_b                   11.3441(5)
_cell_length_c                   19.5207(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.325(3)
_cell_angle_gamma                90
_cell_volume                     3634.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25894
_cell_measurement_theta_min      3.1400
_cell_measurement_theta_max      60.5350

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    9.314
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.03428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus metaljet'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ROD, Synergy Custom system, HyPix'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47011
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.561
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8189
_reflns_number_gt                6965
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND. Version 3.2. Crystal Impact'
_computing_publication_material  'Microsoft Office 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)+(0.0834P)²+2.9277P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00058(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8189
_refine_ls_number_parameters     527
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.47764(2) 0.49974(3) 0.90664(2) 0.05344(12) Uani 1 1 d . . . . .
Pb2 Pb 0.56722(2) 0.15430(2) 0.01919(2) 0.03922(10) Uani 1 1 d . . . . .
O3 O 0.4276(3) 0.4346(5) 0.7979(2) 0.0542(12) Uani 1 1 d . . . . .
O4 O 0.5209(5) 0.3052(6) 0.8342(3) 0.081(2) Uani 1 1 d . . . . .
O5 O 0.9280(3) 0.4206(4) 0.4903(2) 0.0507(11) Uani 1 1 d . . . . .
O6 O 0.9341(3) 0.2295(5) 0.4840(3) 0.0597(14) Uani 1 1 d . . . . .
O7 O 0.1664(3) 0.0315(4) 0.5857(2) 0.0464(10) Uani 1 1 d . . . . .
O8 O 0.1089(3) 0.1237(4) 0.4933(2) 0.0460(10) Uani 1 1 d . . . . .
O9 O 0.5489(3) 0.2907(4) 0.1320(2) 0.0497(11) Uani 1 1 d . . . . .
O10 O 0.5133(3) 0.1050(5) 0.1340(2) 0.0565(12) Uani 1 1 d . . . . .
C7 C 0.4789(5) 0.3545(6) 0.7864(4) 0.0521(17) Uani 1 1 d . . . . .
C8 C 0.4923(4) 0.3277(6) 0.7130(3) 0.0431(14) Uani 1 1 d . . . . .
C9 C 0.5577(4) 0.2585(7) 0.6973(3) 0.0550(17) Uani 1 1 d . . . . .
H9 H 0.589397 0.221644 0.732464 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5761(4) 0.2437(7) 0.6308(3) 0.0490(15) Uani 1 1 d . . . . .
H10 H 0.621857 0.200289 0.621348 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5267(3) 0.2934(6) 0.5767(3) 0.0377(12) Uani 1 1 d . . . . .
C12 C 0.4606(4) 0.3618(6) 0.5923(3) 0.0417(13) Uani 1 1 d . . . . .
H12 H 0.427657 0.396313 0.556980 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4431(4) 0.3789(6) 0.6603(3) 0.0433(13) Uani 1 1 d . . . . .
H13 H 0.398551 0.424533 0.670339 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5470(3) 0.2749(5) 0.5041(3) 0.0352(12) Uani 1 1 d . . . . .
C15 C 0.8939(3) 0.3252(6) 0.4858(3) 0.0379(13) Uani 1 1 d . . . . .
C16 C 0.8024(4) 0.3170(5) 0.4846(3) 0.0389(12) Uani 1 1 d . . . . .
C17 C 0.7584(4) 0.4074(6) 0.5130(4) 0.0486(15) Uani 1 1 d . . . . .
H17 H 0.784734 0.475347 0.529431 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6746(4) 0.3951(6) 0.5165(3) 0.0445(14) Uani 1 1 d . . . . .
H18 H 0.645479 0.455389 0.535671 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6338(3) 0.2953(6) 0.4922(3) 0.0369(12) Uani 1 1 d . . . . .
C20 C 0.6778(4) 0.2106(6) 0.4614(4) 0.0538(18) Uani 1 1 d . . . . .
H20 H 0.651138 0.144711 0.442403 0.065 Uiso 1 1 calc R U . . .
C21 C 0.7610(4) 0.2209(6) 0.4578(4) 0.0546(18) Uani 1 1 d . . . . .
H21 H 0.789326 0.161623 0.436943 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1705(3) 0.0924(5) 0.5313(3) 0.0376(12) Uani 1 1 d . . . . .
C23 C 0.2528(3) 0.1286(5) 0.5112(3) 0.0369(12) Uani 1 1 d . . . . .
C24 C 0.3228(4) 0.0879(5) 0.5492(3) 0.0391(12) Uani 1 1 d . . . . .
H24 H 0.317660 0.039731 0.587155 0.047 Uiso 1 1 calc R U . . .
C25 C 0.3989(4) 0.1183(6) 0.5309(3) 0.0409(13) Uani 1 1 d . . . . .
H25 H 0.444825 0.088960 0.556024 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4082(3) 0.1927(5) 0.4752(3) 0.0351(11) Uani 1 1 d . . . . .
C27 C 0.3388(4) 0.2325(6) 0.4376(3) 0.0445(14) Uani 1 1 d . . . . .
H27 H 0.343884 0.281145 0.399825 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2619(3) 0.2008(6) 0.4555(3) 0.0424(13) Uani 1 1 d . . . . .
H28 H 0.216016 0.228508 0.429755 0.051 Uiso 1 1 calc R U . . .
C29 C 0.4903(3) 0.2306(5) 0.4562(3) 0.0351(11) Uani 1 1 d . . . . .
C30 C 0.5253(4) 0.1993(6) 0.1632(3) 0.0414(13) Uani 1 1 d . . . . .
C31 C 0.5183(3) 0.2070(5) 0.2399(3) 0.0369(12) Uani 1 1 d . . . . .
C32 C 0.5405(4) 0.3092(6) 0.2755(3) 0.0434(13) Uani 1 1 d . . . . .
H32 H 0.559701 0.373941 0.252444 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5338(4) 0.3142(6) 0.3455(3) 0.0444(14) Uani 1 1 d . . . . .
H33 H 0.549477 0.382737 0.369015 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5046(3) 0.2208(5) 0.3817(3) 0.0360(12) Uani 1 1 d . . . . .
C35 C 0.4825(4) 0.1184(6) 0.3456(3) 0.0429(13) Uani 1 1 d . . . . .
H35 H 0.462241 0.054187 0.368564 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4904(4) 0.1117(6) 0.2754(3) 0.0447(14) Uani 1 1 d . . . . .
H36 H 0.476860 0.042218 0.252032 0.054 Uiso 1 1 calc R U . . .
O1 O 0.5991(5) 0.5650(10) 0.8337(5) 0.121(3) Uani 1 1 d . . . . .
N1 N 0.7075(6) 0.5245(13) 0.7770(6) 0.130(4) Uani 1 1 d D . . . .
C1 C 0.6567(16) 0.533(3) 0.8315(13) 0.133(8) Uani 0.57(2) 1 d D U P A 1
H1 H 0.679793 0.503815 0.873069 0.160 Uiso 0.57(2) 1 calc R U P A 1
C2 C 0.7890(13) 0.484(3) 0.7912(16) 0.152(9) Uani 0.57(2) 1 d D U P A 1
H2A H 0.795262 0.408595 0.769672 0.228 Uiso 0.57(2) 1 calc R U P A 1
H2B H 0.800323 0.475954 0.839987 0.228 Uiso 0.57(2) 1 calc R U P A 1
H2C H 0.826161 0.539312 0.773646 0.228 Uiso 0.57(2) 1 calc R U P A 1
C3 C 0.6814(15) 0.562(3) 0.7103(11) 0.148(9) Uani 0.57(2) 1 d D U P A 1
H3A H 0.724230 0.548933 0.680360 0.222 Uiso 0.57(2) 1 calc R U P A 1
H3B H 0.634206 0.517106 0.694075 0.222 Uiso 0.57(2) 1 calc R U P A 1
H3C H 0.667992 0.643830 0.711024 0.222 Uiso 0.57(2) 1 calc R U P A 1
C1B C 0.648(2) 0.486(3) 0.820(2) 0.137(9) Uani 0.43(2) 1 d D U P A 2
H1H H 0.644877 0.409625 0.835916 0.164 Uiso 0.43(2) 1 calc R U P A 2
C2B C 0.758(2) 0.441(3) 0.746(2) 0.164(10) Uani 0.43(2) 1 d D U P A 2
H2D H 0.794938 0.481185 0.719013 0.247 Uiso 0.43(2) 1 calc R U P A 2
H2E H 0.787636 0.396457 0.781694 0.247 Uiso 0.43(2) 1 calc R U P A 2
H2F H 0.724203 0.388496 0.717799 0.247 Uiso 0.43(2) 1 calc R U P A 2
C3B C 0.709(3) 0.645(2) 0.757(3) 0.165(10) Uani 0.43(2) 1 d D U P A 2
H3D H 0.753136 0.656900 0.727805 0.247 Uiso 0.43(2) 1 calc R U P A 2
H3E H 0.658514 0.664634 0.731772 0.247 Uiso 0.43(2) 1 calc R U P A 2
H3F H 0.716992 0.693753 0.796691 0.247 Uiso 0.43(2) 1 calc R U P A 2
O2 O 0.7079(4) 0.1351(7) 0.0992(3) 0.0797(18) Uani 1 1 d . . . . .
N2 N 0.7209(5) 0.0993(9) 0.2126(4) 0.086(2) Uani 1 1 d D . . . .
C4 C 0.7206(9) 0.1710(14) 0.1567(7) 0.082(4) Uani 0.716(13) 1 d D U P B 1
H4A H 0.730708 0.250987 0.163416 0.098 Uiso 0.716(13) 1 calc R U P B 1
C5 C 0.7334(11) 0.1413(19) 0.2812(7) 0.106(5) Uani 0.716(13) 1 d D U P B 1
H5A H 0.682663 0.140290 0.302462 0.159 Uiso 0.716(13) 1 calc R U P B 1
H5B H 0.754053 0.220398 0.280940 0.159 Uiso 0.716(13) 1 calc R U P B 1
H5C H 0.771990 0.091430 0.306674 0.159 Uiso 0.716(13) 1 calc R U P B 1
C6 C 0.7047(14) -0.0215(15) 0.2074(12) 0.130(6) Uani 0.716(13) 1 d D U P B 1
H6A H 0.731111 -0.053651 0.169409 0.195 Uiso 0.716(13) 1 calc R U P B 1
H6B H 0.646935 -0.033675 0.200186 0.195 Uiso 0.716(13) 1 calc R U P B 1
H6C H 0.724801 -0.060018 0.249055 0.195 Uiso 0.716(13) 1 calc R U P B 1
C4B C 0.706(2) 0.056(4) 0.1462(12) 0.083(7) Uani 0.284(13) 1 d D U P B 2
H4B H 0.695115 -0.023080 0.136676 0.099 Uiso 0.284(13) 1 calc R U P B 2
C5B C 0.719(3) 0.033(5) 0.2725(19) 0.107(9) Uani 0.284(13) 1 d D U P B 2
H5D H 0.723617 0.085137 0.311527 0.160 Uiso 0.284(13) 1 calc R U P B 2
H5E H 0.763126 -0.021721 0.275443 0.160 Uiso 0.284(13) 1 calc R U P B 2
H5F H 0.668091 -0.008598 0.271905 0.160 Uiso 0.284(13) 1 calc R U P B 2
C6B C 0.748(2) 0.216(2) 0.222(3) 0.108(9) Uani 0.284(13) 1 d D U P B 2
H6B1 H 0.747754 0.254418 0.178276 0.162 Uiso 0.284(13) 1 calc R U P B 2
H6B2 H 0.713014 0.256886 0.250861 0.162 Uiso 0.284(13) 1 calc R U P B 2
H6B3 H 0.802731 0.215267 0.243375 0.162 Uiso 0.284(13) 1 calc R U P B 2
O11 O 0.5900(4) 0.0995(5) -0.1182(3) 0.0722(15) Uani 1 1 d D . . . .
H11A H 0.559(5) 0.150(6) -0.136(6) 0.108 Uiso 1 1 d D U . . .
H11B H 0.573(6) 0.032(3) -0.121(6) 0.108 Uiso 1 1 d D 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 O3 2.338(5) . ?
Pb1 O7 2.415(4) 2_556 ?
Pb1 O9 2.523(5) 3_666 ?
Pb1 O1 2.646(8) . ?
Pb1 O4 2.743(6) . ?
Pb1 C7 2.869(7) . ?
Pb1 Pb1 3.6637(5) 3_667 ?
Pb2 O5 2.470(4) 4_565 ?
Pb2 O10 2.535(5) . ?
Pb2 O6 2.605(5) 4_565 ?
Pb2 O5 2.659(5) 2_645 ?
Pb2 O8 2.668(5) 4_665 ?
Pb2 O2 2.702(6) . ?
Pb2 O9 2.727(4) . ?
Pb2 O11 2.806(7) . ?
O3 C7 1.272(8) . ?
O4 C7 1.251(9) . ?
O5 C15 1.219(8) . ?
O6 C15 1.272(8) . ?
O7 C22 1.273(7) . ?
O8 C22 1.261(7) . ?
O9 C30 1.277(8) . ?
O10 C30 1.222(8) . ?
C7 C8 1.498(9) . ?
C8 C9 1.385(9) . ?
C8 C13 1.388(9) . ?
C9 C10 1.365(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(8) . ?
C11 C14 1.496(7) . ?
C12 C13 1.393(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C29 1.366(8) . ?
C14 C19 1.482(7) . ?
C15 C16 1.507(8) . ?
C16 C21 1.368(9) . ?
C16 C17 1.394(9) . ?
C17 C18 1.393(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(8) . ?
C20 C21 1.381(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.497(7) . ?
C23 C28 1.378(8) . ?
C23 C24 1.400(8) . ?
C24 C25 1.372(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(8) . ?
C26 C29 1.491(7) . ?
C27 C28 1.386(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.495(7) . ?
C30 C31 1.513(8) . ?
C31 C36 1.381(9) . ?
C31 C32 1.387(9) . ?
C32 C33 1.379(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(8) . ?
C35 C36 1.387(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
O1 C1 1.02(2) . ?
O1 C1B 1.24(3) . ?
N1 C3 1.403(16) . ?
N1 C1B 1.404(17) . ?
N1 C1 1.405(17) . ?
N1 C2B 1.417(17) . ?
N1 C3B 1.421(17) . ?
N1 C2 1.425(16) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1B H1H 0.9300 . ?
C2B H2D 0.9600 . ?
C2B H2E 0.9600 . ?
C2B H2F 0.9600 . ?
C3B H3D 0.9600 . ?
C3B H3E 0.9600 . ?
C3B H3F 0.9600 . ?
O2 C4 1.198(15) . ?
O2 C4B 1.29(4) . ?
N2 C4 1.360(13) . ?
N2 C5B 1.391(17) . ?
N2 C4B 1.390(17) . ?
N2 C6 1.398(14) . ?
N2 C6B 1.402(18) . ?
N2 C5 1.423(13) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4B H4B 0.9300 . ?
C5B H5D 0.9600 . ?
C5B H5E 0.9600 . ?
C5B H5F 0.9600 . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
O11 H11A 0.823(10) . ?
O11 H11B 0.822(10) . ?

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
O3 Pb1 O7 79.78(16) . 2_556 ?
O3 Pb1 O9 89.15(17) . 3_666 ?
O7 Pb1 O9 74.28(16) 2_556 3_666 ?
O3 Pb1 O1 80.1(3) . . ?
O7 Pb1 O1 141.0(2) 2_556 . ?
O9 Pb1 O1 72.3(2) 3_666 . ?
O3 Pb1 O4 50.62(18) . . ?
O7 Pb1 O4 116.5(2) 2_556 . ?
O9 Pb1 O4 130.53(15) 3_666 . ?
O1 Pb1 O4 73.3(3) . . ?
O3 Pb1 C7 25.79(19) . . ?
O7 Pb1 C7 101.8(2) 2_556 . ?
O9 Pb1 C7 107.96(17) 3_666 . ?
O1 Pb1 C7 70.6(3) . . ?
O4 Pb1 C7 25.64(19) . . ?
O3 Pb1 Pb1 159.12(13) . 3_667 ?
O7 Pb1 Pb1 93.62(11) 2_556 3_667 ?
O9 Pb1 Pb1 108.26(10) 3_666 3_667 ?
O1 Pb1 Pb1 115.6(2) . 3_667 ?
O4 Pb1 Pb1 118.25(11) . 3_667 ?
C7 Pb1 Pb1 143.27(15) . 3_667 ?
O5 Pb2 O10 75.21(16) 4_565 . ?
O5 Pb2 O6 50.64(17) 4_565 4_565 ?
O10 Pb2 O6 90.05(17) . 4_565 ?
O5 Pb2 O5 70.91(16) 4_565 2_645 ?
O10 Pb2 O5 81.72(16) . 2_645 ?
O6 Pb2 O5 120.98(15) 4_565 2_645 ?
O5 Pb2 O8 121.96(15) 4_565 4_665 ?
O10 Pb2 O8 119.21(15) . 4_665 ?
O6 Pb2 O8 72.31(15) 4_565 4_665 ?
O5 Pb2 O8 156.66(13) 2_645 4_665 ?
O5 Pb2 O2 147.6(2) 4_565 . ?
O10 Pb2 O2 79.24(19) . . ?
O6 Pb2 O2 149.4(2) 4_565 . ?
O5 Pb2 O2 86.05(19) 2_645 . ?
O8 Pb2 O2 87.94(19) 4_665 . ?
O5 Pb2 O9 102.84(15) 4_565 . ?
O10 Pb2 O9 48.97(15) . . ?
O6 Pb2 O9 77.51(16) 4_565 . ?
O5 Pb2 O9 128.89(14) 2_645 . ?
O8 Pb2 O9 70.32(13) 4_665 . ?
O2 Pb2 O9 73.82(17) . . ?
O5 Pb2 O11 83.92(17) 4_565 . ?
O10 Pb2 O11 151.30(17) . . ?
O6 Pb2 O11 91.74(17) 4_565 . ?
O5 Pb2 O11 72.86(16) 2_645 . ?
O8 Pb2 O11 88.48(15) 4_665 . ?
O2 Pb2 O11 111.36(19) . . ?
O9 Pb2 O11 158.24(15) . . ?
C7 O3 Pb1 101.1(4) . . ?
C7 O4 Pb1 82.8(4) . . ?
C15 O5 Pb2 97.2(4) . 4_666 ?
C15 O5 Pb2 153.7(4) . 2_655 ?
Pb2 O5 Pb2 109.09(16) 4_666 2_655 ?
C15 O6 Pb2 89.4(4) . 4_666 ?
C22 O7 Pb1 104.2(4) . 2_546 ?
C22 O8 Pb2 111.2(4) . 4_566 ?
C30 O9 Pb1 148.8(4) . 3_666 ?
C30 O9 Pb2 88.9(4) . . ?
Pb1 O9 Pb2 108.68(15) 3_666 . ?
C30 O10 Pb2 99.4(4) . . ?
O4 C7 O3 121.7(6) . . ?
O4 C7 C8 120.7(7) . . ?
O3 C7 C8 117.5(6) . . ?
O4 C7 Pb1 71.6(4) . . ?
O3 C7 Pb1 53.1(3) . . ?
C8 C7 Pb1 155.5(5) . . ?
C9 C8 C13 119.5(6) . . ?
C9 C8 C7 120.0(6) . . ?
C13 C8 C7 120.3(6) . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 C14 121.3(5) . . ?
C10 C11 C14 120.0(5) . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.8(6) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C29 C14 C19 124.6(5) . . ?
C29 C14 C11 120.7(5) . . ?
C19 C14 C11 114.4(5) . . ?
O5 C15 O6 121.5(5) . . ?
O5 C15 C16 120.6(5) . . ?
O6 C15 C16 117.8(6) . . ?
C21 C16 C17 118.6(6) . . ?
C21 C16 C15 121.6(6) . . ?
C17 C16 C15 119.8(6) . . ?
C16 C17 C18 119.5(6) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 121.5(6) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 117.7(5) . . ?
C20 C19 C14 120.5(5) . . ?
C18 C19 C14 121.6(5) . . ?
C19 C20 C21 121.5(6) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 121.0(6) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
O8 C22 O7 123.7(5) . . ?
O8 C22 C23 118.1(5) . . ?
O7 C22 C23 118.2(5) . . ?
C28 C23 C24 118.7(5) . . ?
C28 C23 C22 121.6(6) . . ?
C24 C23 C22 119.7(5) . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 118.4(5) . . ?
C27 C26 C29 120.1(5) . . ?
C25 C26 C29 121.5(5) . . ?
C28 C27 C26 121.0(6) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C23 C28 C27 120.6(6) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C14 C29 C26 121.5(5) . . ?
C14 C29 C34 122.9(5) . . ?
C26 C29 C34 115.6(5) . . ?
O10 C30 O9 122.2(6) . . ?
O10 C30 C31 119.4(6) . . ?
O9 C30 C31 118.3(6) . . ?
C36 C31 C32 119.1(5) . . ?
C36 C31 C30 120.3(5) . . ?
C32 C31 C30 120.5(5) . . ?
C33 C32 C31 119.6(6) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 122.2(6) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 117.9(5) . . ?
C33 C34 C29 121.9(5) . . ?
C35 C34 C29 120.0(5) . . ?
C36 C35 C34 120.3(6) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C31 C36 C35 120.9(6) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C1 O1 Pb1 131.7(17) . . ?
C1B O1 Pb1 116.3(12) . . ?
C3 N1 C1 121.6(11) . . ?
C1B N1 C2B 120.0(12) . . ?
C1B N1 C3B 119.3(12) . . ?
C2B N1 C3B 120.0(12) . . ?
C3 N1 C2 119.7(11) . . ?
C1 N1 C2 118.6(11) . . ?
O1 C1 N1 132(2) . . ?
O1 C1 H1 114.2 . . ?
N1 C1 H1 114.2 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C1B N1 114(2) . . ?
O1 C1B H1H 123.1 . . ?
N1 C1B H1H 123.1 . . ?
N1 C2B H2D 109.5 . . ?
N1 C2B H2E 109.5 . . ?
H2D C2B H2E 109.5 . . ?
N1 C2B H2F 109.5 . . ?
H2D C2B H2F 109.5 . . ?
H2E C2B H2F 109.5 . . ?
N1 C3B H3D 109.5 . . ?
N1 C3B H3E 109.5 . . ?
H3D C3B H3E 109.5 . . ?
N1 C3B H3F 109.5 . . ?
H3D C3B H3F 109.5 . . ?
H3E C3B H3F 109.5 . . ?
C4 O2 Pb2 126.6(8) . . ?
C4B O2 Pb2 113.6(14) . . ?
C5B N2 C4B 125(3) . . ?
C4 N2 C6 122.6(13) . . ?
C5B N2 C6B 115(3) . . ?
C4B N2 C6B 119(3) . . ?
C4 N2 C5 123.1(14) . . ?
C6 N2 C5 114.2(14) . . ?
O2 C4 N2 122.5(14) . . ?
O2 C4 H4A 118.7 . . ?
N2 C4 H4A 118.7 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C4B N2 114(3) . . ?
O2 C4B H4B 123.0 . . ?
N2 C4B H4B 123.0 . . ?
N2 C5B H5D 109.5 . . ?
N2 C5B H5E 109.5 . . ?
H5D C5B H5E 109.5 . . ?
N2 C5B H5F 109.5 . . ?
H5D C5B H5F 109.5 . . ?
H5E C5B H5F 109.5 . . ?
N2 C6B H6B1 109.5 . . ?
N2 C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
N2 C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
Pb2 O11 H11A 97(9) . . ?
Pb2 O11 H11B 101(9) . . ?
H11A O11 H11B 115(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
Pb1 O4 C7 O3 -18.4(7) . . . . ?
Pb1 O4 C7 C8 156.6(7) . . . . ?
Pb1 O3 C7 O4 22.0(9) . . . . ?
Pb1 O3 C7 C8 -153.2(6) . . . . ?
O4 C7 C8 C9 -7.5(11) . . . . ?
O3 C7 C8 C9 167.7(7) . . . . ?
Pb1 C7 C8 C9 107.1(13) . . . . ?
O4 C7 C8 C13 177.2(8) . . . . ?
O3 C7 C8 C13 -7.6(10) . . . . ?
Pb1 C7 C8 C13 -68.1(15) . . . . ?
C13 C8 C9 C10 2.5(12) . . . . ?
C7 C8 C9 C10 -172.8(7) . . . . ?
C8 C9 C10 C11 -3.3(12) . . . . ?
C9 C10 C11 C12 2.5(11) . . . . ?
C9 C10 C11 C14 -179.0(7) . . . . ?
C10 C11 C12 C13 -0.9(10) . . . . ?
C14 C11 C12 C13 -179.4(6) . . . . ?
C9 C8 C13 C12 -1.0(10) . . . . ?
C7 C8 C13 C12 174.3(6) . . . . ?
C11 C12 C13 C8 0.2(10) . . . . ?
C12 C11 C14 C29 -55.3(9) . . . . ?
C10 C11 C14 C29 126.2(7) . . . . ?
C12 C11 C14 C19 131.3(6) . . . . ?
C10 C11 C14 C19 -47.2(8) . . . . ?
Pb2 O5 C15 O6 -12.1(7) 4_666 . . . ?
Pb2 O5 C15 O6 163.0(6) 2_655 . . . ?
Pb2 O5 C15 C16 165.8(5) 4_666 . . . ?
Pb2 O5 C15 C16 -19.1(13) 2_655 . . . ?
Pb2 O6 C15 O5 11.3(6) 4_666 . . . ?
Pb2 O6 C15 C16 -166.6(5) 4_666 . . . ?
O5 C15 C16 C21 158.3(7) . . . . ?
O6 C15 C16 C21 -23.7(9) . . . . ?
O5 C15 C16 C17 -23.4(9) . . . . ?
O6 C15 C16 C17 154.5(6) . . . . ?
C21 C16 C17 C18 3.2(10) . . . . ?
C15 C16 C17 C18 -175.0(6) . . . . ?
C16 C17 C18 C19 -0.3(11) . . . . ?
C17 C18 C19 C20 -3.0(10) . . . . ?
C17 C18 C19 C14 171.8(6) . . . . ?
C29 C14 C19 C20 -46.4(10) . . . . ?
C11 C14 C19 C20 126.7(7) . . . . ?
C29 C14 C19 C18 138.9(7) . . . . ?
C11 C14 C19 C18 -48.0(8) . . . . ?
C18 C19 C20 C21 3.5(11) . . . . ?
C14 C19 C20 C21 -171.4(7) . . . . ?
C17 C16 C21 C20 -2.8(11) . . . . ?
C15 C16 C21 C20 175.4(7) . . . . ?
C19 C20 C21 C16 -0.6(13) . . . . ?
Pb2 O8 C22 O7 99.1(6) 4_566 . . . ?
Pb2 O8 C22 C23 -81.0(5) 4_566 . . . ?
Pb1 O7 C22 O8 -0.4(7) 2_546 . . . ?
Pb1 O7 C22 C23 179.7(4) 2_546 . . . ?
O8 C22 C23 C28 4.3(9) . . . . ?
O7 C22 C23 C28 -175.8(6) . . . . ?
O8 C22 C23 C24 -175.1(6) . . . . ?
O7 C22 C23 C24 4.8(8) . . . . ?
C28 C23 C24 C25 -0.6(9) . . . . ?
C22 C23 C24 C25 178.8(6) . . . . ?
C23 C24 C25 C26 1.5(10) . . . . ?
C24 C25 C26 C27 -1.7(9) . . . . ?
C24 C25 C26 C29 177.5(6) . . . . ?
C25 C26 C27 C28 1.0(10) . . . . ?
C29 C26 C27 C28 -178.2(6) . . . . ?
C24 C23 C28 C27 -0.1(10) . . . . ?
C22 C23 C28 C27 -179.5(6) . . . . ?
C26 C27 C28 C23 -0.1(10) . . . . ?
C19 C14 C29 C26 169.1(6) . . . . ?
C11 C14 C29 C26 -3.6(9) . . . . ?
C19 C14 C29 C34 -13.2(10) . . . . ?
C11 C14 C29 C34 174.2(5) . . . . ?
C27 C26 C29 C14 130.0(7) . . . . ?
C25 C26 C29 C14 -49.3(9) . . . . ?
C27 C26 C29 C34 -47.9(8) . . . . ?
C25 C26 C29 C34 132.8(6) . . . . ?
Pb2 O10 C30 O9 7.7(7) . . . . ?
Pb2 O10 C30 C31 -167.8(4) . . . . ?
Pb1 O9 C30 O10 118.9(8) 3_666 . . . ?
Pb2 O9 C30 O10 -7.1(6) . . . . ?
Pb1 O9 C30 C31 -65.6(10) 3_666 . . . ?
Pb2 O9 C30 C31 168.5(5) . . . . ?
O10 C30 C31 C36 -6.5(9) . . . . ?
O9 C30 C31 C36 177.8(6) . . . . ?
O10 C30 C31 C32 172.7(6) . . . . ?
O9 C30 C31 C32 -2.9(9) . . . . ?
C36 C31 C32 C33 -0.5(10) . . . . ?
C30 C31 C32 C33 -179.8(6) . . . . ?
C31 C32 C33 C34 -0.8(11) . . . . ?
C32 C33 C34 C35 0.8(10) . . . . ?
C32 C33 C34 C29 -174.2(6) . . . . ?
C14 C29 C34 C33 -49.3(9) . . . . ?
C26 C29 C34 C33 128.5(6) . . . . ?
C14 C29 C34 C35 135.8(7) . . . . ?
C26 C29 C34 C35 -46.4(8) . . . . ?
C33 C34 C35 C36 0.5(9) . . . . ?
C29 C34 C35 C36 175.6(6) . . . . ?
C32 C31 C36 C35 1.7(10) . . . . ?
C30 C31 C36 C35 -179.0(6) . . . . ?
C34 C35 C36 C31 -1.8(10) . . . . ?
Pb1 O1 C1 N1 146(3) . . . . ?
C3 N1 C1 O1 -2(6) . . . . ?
C2 N1 C1 O1 175(4) . . . . ?
Pb1 O1 C1B N1 176(2) . . . . ?
C2B N1 C1B O1 -168(3) . . . . ?
C3B N1 C1B O1 2(6) . . . . ?
Pb2 O2 C4 N2 102.1(13) . . . . ?
C6 N2 C4 O2 -1(2) . . . . ?
C5 N2 C4 O2 -178.0(13) . . . . ?
Pb2 O2 C4B N2 -121.1(19) . . . . ?
C5B N2 C4B O2 177(3) . . . . ?
C6B N2 C4B O2 -9(4) . . . . ?

_refine_diff_density_max         1.987
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.191



