# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_af_a
_database_code_depnum_ccdc_archive 'CCDC 2337312'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2025-06-03 deposited with the CCDC.	2025-06-07 downloaded from the CCDC.
;
_audit_creation_date             2025-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H41 N O9 Pb2, 3(C4 H9 N O)'
_chemical_formula_sum            'C70 H68 N4 O12 Pb2'
_chemical_formula_weight         1571.66
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9516(10)
_cell_length_b                   13.8011(12)
_cell_length_c                   19.8121(18)
_cell_angle_alpha                94.707(3)
_cell_angle_beta                 100.551(3)
_cell_angle_gamma                93.367(3)
_cell_volume                     3192.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    5.332
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0890 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.4957.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22596
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.898
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8894
_reflns_number_total             11444
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.903
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         11444
_refine_ls_number_restraints     2608
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+31.3811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C3A-N1A = C2A-N1A = C3B-N1B = C2B-N1B
 1.45 with sigma of 0.02
 C3C-N1C = C2C-N1C = C3D-N1D = C2D-N1D
 1.45 with sigma of 0.02
 C3E-N1E = C2E-N1E = C3F-N1F = C2F-N1F
 1.45 with sigma of 0.02
 C1A-N1A = C1B-N1B = C1C-N1C = C1D-N1D
 1.38 with sigma of 0.02
 C1E-N1E = C1E-N1E = C1F-N1F = C1F-N1F
 1.38 with sigma of 0.02
 C1A-C3A = C1A-C2A = C1B-C3B = C1B-C2B
 2.4 with sigma of 0.02
 C1C-C3C = C1C-C2C = C1D-C3D = C1D-C2D
 2.4 with sigma of 0.02
 C1E-C3E = C1E-C2E = C1F-C3F = C1F-C2F
 2.4 with sigma of 0.02
 C2E-C3E = C2F-C3F
 2.58 with sigma of 0.02
 C1A-O1A = C1B-O1B = C1C-O1C = C1D-O1D = C1E-O1E = C1F-O1F
 1.23 with sigma of 0.02
 C4A-C1A = C4B-C1B = C4C-C1C = C4D-C1D = C4E-C1E = C4F-C1F
 1.5 with sigma of 0.02
 O1A-N1A = O1B-N1B = O1C-N1C = O1D-N1D = O1E-N1E = O1F-N1F
 2.2 with sigma of 0.02
 C4A-N1A = C4B-N1B = C4C-N1C = C4D-N1D = C4E-N1E = C4F-N1F
 2.35 with sigma of 0.02
3. Restrained planarity
 C1A, C2A, C3A, C4A, N1A, O1A
 with sigma of 0.01
 C1B, C2B, C3B, C4B, N1B, O1B
 with sigma of 0.01
 C1C, C2C, C3C, C4C, N1C, O1C
 with sigma of 0.01
 C1D, C2D, C3D, C4D, N1D, O1D
 with sigma of 0.01
 C1E, C2E, C3E, C4E, N1E, O1E
 with sigma of 0.01
 C1F, C2F, C3F, C4F, N1F, O1F
 with sigma of 0.01
4. Rigid bond restraints
 O1A, C1A, C4A, N1A, C2A, C3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 O1B, C1B, C4B, N1B, C2B, C3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 O1C, C1C, C4C, N1C, C2C, C3C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 O1D, C1D, C4D, N1D, C2D, C3D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 O1E, C1E, C4E, N1E, C2E, C3E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 O1F, C1F, C4F, N1F, C2F, C3F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C23 \\sim C41 \\sim C14 \\sim C24 \\sim C27 \\sim C48 \\sim
C29 \\sim C8 \\sim C35 \\sim C30 \\sim C25 \\sim C36 \\sim C15 \\sim C20 \\sim
C9 \\sim C1 \\sim C37 \\sim C42 \\sim C31 \\sim C54 \\sim C16 \\sim C43 \\sim
C38 \\sim C44 \\sim C32 \\sim C45 \\sim C28 \\sim C10 \\sim C49 \\sim C2 \\sim
C50 \\sim C11 \\sim C17 \\sim C18 \\sim C33 \\sim C19 \\sim C34 \\sim C51 \\sim
C12 \\sim C52 \\sim C53 \\sim C13 \\sim C3 \\sim C39 \\sim C40 \\sim C4 \\sim
C5 \\sim C46 \\sim C6 \\sim C47 \\sim C7 \\sim C2A \\sim C4A \\sim C3A \\sim
C1A \\sim C26 \\sim C4B \\sim C2B \\sim C1B \\sim C3B \\sim C2D \\sim C4D \\sim
C1D \\sim C3D \\sim C2E \\sim C1E \\sim C4E \\sim C3E \\sim C1C \\sim C4C \\sim
C3C \\sim C2C \\sim C2F \\sim C3F \\sim C1F \\sim C4F: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C2B)
\\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C2D) \\sim Ueq,
Uanis(C4D) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C3D) \\sim Ueq, Uanis(C2E)
\\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C4E) \\sim Ueq, Uanis(C3E) \\sim Ueq,
Uanis(C1C) \\sim Ueq, Uanis(C4C) \\sim Ueq, Uanis(C3C) \\sim Ueq, Uanis(C2C)
\\sim Ueq, Uanis(C2F) \\sim Ueq, Uanis(C3F) \\sim Ueq, Uanis(C1F) \\sim Ueq,
Uanis(C4F) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(N1D)
\\sim Ueq, Uanis(N1E) \\sim Ueq, Uanis(N1C) \\sim Ueq, Uanis(N1F) \\sim Ueq,
Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O8) \\sim
Ueq, Uanis(O2) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(O1D) \\sim Ueq,
Uanis(O1E) \\sim Ueq, Uanis(O1C) \\sim Ueq, Uanis(O1F) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
6. Others
 Fixed Sof: H4AA(0.5) H4AB(0.5) H4AC(0.5) H4AD(0.5) H4AE(0.5) H4AF(0.5)
 H4BA(0.5) H4BB(0.5) H4BC(0.5) H4BD(0.5) H4BE(0.5) H4BF(0.5) O1D(0.5) N1D(0.5)
 C2D(0.5) H2DA(0.5) H2DB(0.5) H2DC(0.5) C4D(0.5) H4DA(0.5) H4DB(0.5) H4DC(0.5)
 C1D(0.5) C3D(0.5) H3DA(0.5) H3DB(0.5) H3DC(0.5) C2E(0.5) H2EA(0.5) H2EB(0.5)
 H2EC(0.5) C1E(0.5) C4E(0.5) H4EA(0.5) H4EB(0.5) H4EC(0.5) N1E(0.5) C3E(0.5)
 H3EA(0.5) H3EB(0.5) H3EC(0.5) O1E(0.5) O1C(0.5) C1C(0.5) C4C(0.5) H4CA(0.5)
 H4CB(0.5) H4CC(0.5) C3C(0.5) H3CA(0.5) H3CB(0.5) H3CC(0.5) C2C(0.5) H2CA(0.5)
 H2CB(0.5) H2CC(0.5) N1C(0.5) O1F(0.5) N1F(0.5) C2F(0.5) H2FA(0.5) H2FB(0.5)
 H2FC(0.5) C3F(0.5) H3FA(0.5) H3FB(0.5) H3FC(0.5) C1F(0.5) C4F(0.5) H4FA(0.5)
 H4FB(0.5) H4FC(0.5)
7.a Riding coordinates:
 C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C2B(H2BA,H2BB,H2BC), C3B(H3BA,H3BB,
 H3BC), C2D(H2DA,H2DB,H2DC), C4D(H4DA,H4DB,H4DC), C3D(H3DA,H3DB,H3DC), C2E(H2EA,
 H2EB,H2EC), C4E(H4EA,H4EB,H4EC), C3E(H3EA,H3EB,H3EC), C4C(H4CA,H4CB,H4CC),
 C3C(H3CA,H3CB,H3CC), C2C(H2CA,H2CB,H2CC), C2F(H2FA,H2FB,H2FC), C3F(H3FA,H3FB,
 H3FC), C4F(H4FA,H4FB,H4FC)
7.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C24(H24), C48(H48), C29(H29), C8(H8), C30(H30), C36(H36),
 C15(H15), C9(H9), C37(H37), C42(H42), C16(H16), C45(H45), C2(H2), C50(H50),
 C11(H11), C17(H17), C33(H33), C19(H19), C34(H34), C12(H12), C52(H52), C53(H53),
  C39(H39), C40(H40), C4(H4), C5(H5), C46(H46), C47(H47), C7(H7), C26(H26)
7.c Disordered Me refined with riding coordinates:
 C4A(H4AA,H4AB,H4AC,H4AD,H4AE,H4AF), C4B(H4BA,H4BB,H4BC,H4BD,H4BE,H4BF)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.12327(3) 0.88376(2) 0.02362(2) 0.03074(11) Uani 1 1 d . . . A 1
Pb2 Pb 1.11506(3) 0.60485(2) 0.06343(2) 0.03340(11) Uani 1 1 d . . . A 1
O4 O 0.7803(5) 1.2356(4) 0.8901(3) 0.0291(13) Uani 1 1 d . U . A 1
O3 O 0.8539(6) 1.3122(4) 0.8126(3) 0.0389(16) Uani 1 1 d . U . A 1
O6 O 0.0795(6) 0.0736(5) 0.0447(3) 0.0416(16) Uani 1 1 d . U . A 1
O8 O 0.0476(6) 0.5452(5) 0.9231(3) 0.0460(18) Uani 1 1 d . U . A 1
O2 O 1.0036(6) 0.8652(5) 0.1045(3) 0.0445(17) Uani 1 1 d . U . A 1
O7 O 0.1609(6) 0.6779(4) 0.9641(3) 0.0379(15) Uani 1 1 d . U . A 1
O1 O 0.9653(5) 0.7153(5) 0.0515(3) 0.0395(16) Uani 1 1 d . U . A 1
O5 O 0.2127(7) 0.0034(5) 0.1119(4) 0.059(2) Uani 1 1 d . U . A 1
C21 C 0.6468(7) 1.1061(6) 0.7777(4) 0.0299(15) Uani 1 1 d . U . A 1
H21 H 0.613210 1.114668 0.817510 0.036 Uiso 1 1 calc R . . A 1
C22 C 0.5988(7) 1.0362(6) 0.7250(4) 0.0294(14) Uani 1 1 d . U . A 1
H22 H 0.531667 0.998183 0.728715 0.035 Uiso 1 1 calc R . . A 1
C23 C 0.7432(7) 1.1640(6) 0.7734(4) 0.0284(15) Uani 1 1 d . U . A 1
C41 C 0.1551(9) 0.0747(7) 0.0972(5) 0.0372(18) Uani 1 1 d . U . A 1
C14 C 0.4611(7) 0.7099(6) 0.4543(4) 0.0282(12) Uani 1 1 d . U . A 1
C24 C 0.7449(8) 1.0784(6) 0.6628(5) 0.0329(15) Uani 1 1 d . U . A 1
H24 H 0.779685 1.069025 0.623573 0.040 Uiso 1 1 calc R . . A 1
C27 C 0.7968(7) 1.2422(6) 0.8278(4) 0.0304(16) Uani 1 1 d . U . A 1
C48 C 0.0931(8) 0.5619(7) 0.7887(5) 0.0349(16) Uani 1 1 d . U . A 1
H48 H 0.031464 0.517006 0.792144 0.042 Uiso 1 1 calc R . . A 1
C29 C 0.2570(8) 0.5085(6) 0.2846(5) 0.0338(15) Uani 1 1 d . U . A 1
H29 H 0.234808 0.523127 0.238254 0.041 Uiso 1 1 calc R . . A 1
C8 C 0.5378(8) 0.7908(7) 0.3635(5) 0.0331(14) Uani 1 1 d . U . A 1
H8 H 0.500635 0.846534 0.376217 0.040 Uiso 1 1 calc R . . A 1
C35 C 0.1811(9) 0.1651(7) 0.1470(5) 0.0398(17) Uani 1 1 d . U . A 1
C30 C 0.2934(7) 0.5833(7) 0.3359(4) 0.0317(14) Uani 1 1 d . U . A 1
H30 H 0.295822 0.648649 0.324165 0.038 Uiso 1 1 calc R . . A 1
C25 C 0.6469(7) 1.0203(6) 0.6664(4) 0.0299(14) Uani 1 1 d . U . A 1
C36 C 0.1341(8) 0.2533(7) 0.1329(5) 0.0389(17) Uani 1 1 d . U . A 1
H36 H 0.085943 0.258447 0.089685 0.047 Uiso 1 1 calc R . . A 1
C15 C 0.6249(7) 0.8127(6) 0.5279(4) 0.0284(13) Uani 1 1 d . U . A 1
H15 H 0.675384 0.774942 0.506899 0.034 Uiso 1 1 calc R . . A 1
C20 C 0.5055(7) 0.7917(6) 0.5068(4) 0.0261(13) Uani 1 1 d . U . A 1
C9 C 0.6435(8) 0.6309(7) 0.3235(4) 0.0324(15) Uani 1 1 d . U . A 1
H9 H 0.679182 0.574893 0.309571 0.039 Uiso 1 1 calc R . . A 1
C1 C 0.9548(8) 0.7815(7) 0.0983(5) 0.0379(17) Uani 1 1 d . U . A 1
C37 C 0.1575(8) 0.3330(7) 0.1816(5) 0.0397(16) Uani 1 1 d . U . A 1
H37 H 0.125614 0.392680 0.171208 0.048 Uiso 1 1 calc R . . A 1
C42 C 0.3729(7) 0.6419(6) 0.6514(4) 0.0306(14) Uani 1 1 d . U . A 1
H42 H 0.426298 0.644565 0.693537 0.037 Uiso 1 1 calc R . . A 1
C31 C 0.3268(7) 0.5650(6) 0.4046(4) 0.0289(13) Uani 1 1 d . U . A 1
C54 C 0.1171(8) 0.6145(7) 0.9162(5) 0.0328(17) Uani 1 1 d . U . A 1
C16 C 0.6689(8) 0.8864(6) 0.5781(4) 0.0298(14) Uani 1 1 d . U . A 1
H16 H 0.749335 0.898744 0.591029 0.036 Uiso 1 1 calc R . . A 1
C43 C 0.3351(7) 0.6401(6) 0.5275(4) 0.0279(13) Uani 1 1 d . U . A 1
C38 C 0.2268(8) 0.3275(7) 0.2457(5) 0.0348(15) Uani 1 1 d . U . A 1
C44 C 0.2560(8) 0.6369(6) 0.6524(5) 0.0320(14) Uani 1 1 d . U . A 1
C32 C 0.2523(8) 0.4112(7) 0.3001(5) 0.0335(15) Uani 1 1 d . U . A 1
C45 C 0.2191(8) 0.6327(7) 0.5285(5) 0.0336(14) Uani 1 1 d . U . A 1
H45 H 0.165280 0.628536 0.486450 0.040 Uiso 1 1 calc R . . A 1
C28 C 0.3765(7) 0.6422(6) 0.4604(4) 0.0288(12) Uani 1 1 d . U . A 1
C10 C 0.5223(7) 0.7065(6) 0.3944(4) 0.0286(13) Uani 1 1 d . U . A 1
C49 C 0.1511(8) 0.6215(7) 0.8477(5) 0.0329(16) Uani 1 1 d . U . A 1
C2 C 0.7565(8) 0.6541(7) 0.1971(5) 0.0383(15) Uani 1 1 d . U . A 1
H2 H 0.719591 0.591159 0.196815 0.046 Uiso 1 1 calc R . . A 1
C50 C 0.2712(8) 0.6925(7) 0.7778(5) 0.0373(15) Uani 1 1 d . U . A 1
H50 H 0.332837 0.737244 0.774272 0.045 Uiso 1 1 calc R . . A 1
C11 C 0.5744(7) 0.6246(6) 0.3731(4) 0.0299(14) Uani 1 1 d . U . A 1
H11 H 0.563126 0.564697 0.392300 0.036 Uiso 1 1 calc R . . A 1
C17 C 0.4354(7) 0.8513(6) 0.5375(4) 0.0284(13) Uani 1 1 d . U . A 1
H17 H 0.354902 0.841450 0.523142 0.034 Uiso 1 1 calc R . . A 1
C18 C 0.5985(7) 0.9435(6) 0.6107(4) 0.0286(14) Uani 1 1 d . U . A 1
C33 C 0.3119(7) 0.4689(6) 0.4206(4) 0.0315(14) Uani 1 1 d . U . A 1
H33 H 0.326668 0.454968 0.467474 0.038 Uiso 1 1 calc R . . A 1
C19 C 0.4810(7) 0.9249(6) 0.5889(4) 0.0301(14) Uani 1 1 d . U . A 1
H19 H 0.430949 0.963424 0.609780 0.036 Uiso 1 1 calc R . . A 1
C34 C 0.2761(8) 0.3945(7) 0.3695(5) 0.0342(15) Uani 1 1 d . U . A 1
H34 H 0.267295 0.329796 0.381750 0.041 Uiso 1 1 calc R . . A 1
C51 C 0.2160(8) 0.6332(7) 0.7197(5) 0.0339(14) Uani 1 1 d . U . A 1
C12 C 0.6056(8) 0.7964(7) 0.3147(5) 0.0353(15) Uani 1 1 d . U . A 1
H12 H 0.614505 0.855964 0.294624 0.042 Uiso 1 1 calc R . . A 1
C52 C 0.2374(8) 0.6870(7) 0.8406(5) 0.0356(16) Uani 1 1 d . U . A 1
H52 H 0.274725 0.729530 0.879325 0.043 Uiso 1 1 calc R . . A 1
C53 C 0.1264(8) 0.5693(7) 0.7268(5) 0.0373(15) Uani 1 1 d . U . A 1
H53 H 0.086615 0.529252 0.687386 0.045 Uiso 1 1 calc R . . A 1
C13 C 0.6610(8) 0.7173(7) 0.2942(5) 0.0336(14) Uani 1 1 d . U . A 1
C3 C 0.8827(8) 0.7596(7) 0.1498(5) 0.0377(17) Uani 1 1 d . U . A 1
C39 C 0.2767(9) 0.2407(7) 0.2574(5) 0.0411(16) Uani 1 1 d . U . A 1
H39 H 0.326992 0.236402 0.299942 0.049 Uiso 1 1 calc R . . A 1
C40 C 0.2559(9) 0.1610(7) 0.2097(5) 0.0434(17) Uani 1 1 d . U . A 1
H40 H 0.292338 0.102931 0.219233 0.052 Uiso 1 1 calc R . . A 1
C4 C 0.8266(8) 0.6693(7) 0.1501(5) 0.0396(16) Uani 1 1 d . U . A 1
H4 H 0.836263 0.617195 0.117759 0.048 Uiso 1 1 calc R . . A 1
C5 C 0.8743(9) 0.8343(8) 0.2008(5) 0.0426(17) Uani 1 1 d . U . A 1
H5 H 0.917091 0.895192 0.203848 0.051 Uiso 1 1 calc R . . A 1
C46 C 0.1815(8) 0.6314(7) 0.5907(5) 0.0375(15) Uani 1 1 d . U . A 1
H46 H 0.101787 0.626577 0.590407 0.045 Uiso 1 1 calc R . . A 1
C6 C 0.7384(8) 0.7281(7) 0.2447(5) 0.0362(15) Uani 1 1 d . U . A 1
C47 C 0.4119(8) 0.6430(6) 0.5900(4) 0.0290(13) Uani 1 1 d . U . A 1
H47 H 0.491571 0.645814 0.590312 0.035 Uiso 1 1 calc R . . A 1
C7 C 0.8018(9) 0.8171(7) 0.2469(5) 0.0417(16) Uani 1 1 d . U . A 1
H7 H 0.795226 0.867773 0.281163 0.050 Uiso 1 1 calc R . . A 1
O1A O 0.0863(9) 0.2028(11) 0.4726(6) 0.142(5) Uani 1 1 d D U . B 1
C2A C 0.0090(12) 0.3104(13) 0.6237(7) 0.107(4) Uani 1 1 d D U . B 1
H2AA H -0.036583 0.253357 0.632896 0.160 Uiso 1 1 d R . . B 1
H2AB H -0.038253 0.366147 0.619656 0.160 Uiso 1 1 d R . . B 1
H2AC H 0.074307 0.326057 0.661656 0.160 Uiso 1 1 d R . . B 1
N1A N 0.0514(7) 0.2904(9) 0.5599(6) 0.109(4) Uani 1 1 d D U . B 1
C4A C -0.0127(13) 0.1285(12) 0.5618(10) 0.131(5) Uani 1 1 d D U . B 1
H4AA H -0.033765 0.159064 0.603617 0.197 Uiso 0.5 1 calc R . P B 1
H4AB H -0.081401 0.098670 0.530506 0.197 Uiso 0.5 1 calc R . P B 1
H4AC H 0.039996 0.078195 0.574136 0.197 Uiso 0.5 1 calc R . P B 1
H4AD H -0.016349 0.064888 0.535223 0.197 Uiso 0.5 1 calc R . P B 1
H4AE H 0.031288 0.125282 0.608334 0.197 Uiso 0.5 1 calc R . P B 1
H4AF H -0.090109 0.145757 0.564704 0.197 Uiso 0.5 1 calc R . P B 1
C3A C 0.1070(11) 0.3724(11) 0.5297(8) 0.102(4) Uani 1 1 d D U . B 1
H3AA H 0.124336 0.349320 0.484909 0.154 Uiso 1 1 d R . . B 1
H3AB H 0.177716 0.397650 0.561079 0.154 Uiso 1 1 d R . . B 1
H3AC H 0.054586 0.424370 0.523619 0.154 Uiso 1 1 d R . . B 1
C1A C 0.0448(8) 0.2050(10) 0.5264(7) 0.118(4) Uani 1 1 d D U . B 1
C26 C 0.7918(8) 1.1490(7) 0.7149(5) 0.0334(16) Uani 1 1 d . U . A 1
H26 H 0.858159 1.187956 0.711051 0.040 Uiso 1 1 calc R . . A 1
O1B O 0.2903(8) 0.9511(7) 0.7557(6) 0.102(3) Uani 1 1 d D U . C 1
C4B C 0.1760(12) 0.9024(9) 0.6394(6) 0.084(3) Uani 1 1 d D U . C 1
H4BA H 0.096815 0.876533 0.622299 0.126 Uiso 0.5 1 calc R . P C 1
H4BB H 0.189358 0.964393 0.620337 0.126 Uiso 0.5 1 calc R . P C 1
H4BC H 0.227813 0.855646 0.625115 0.126 Uiso 0.5 1 calc R . P C 1
H4BD H 0.245842 0.921182 0.622869 0.126 Uiso 0.5 1 calc R . P C 1
H4BE H 0.153299 0.833322 0.624830 0.126 Uiso 0.5 1 calc R . P C 1
H4BF H 0.114844 0.942069 0.620052 0.126 Uiso 0.5 1 calc R . P C 1
C2B C 0.0016(11) 0.8589(9) 0.7093(9) 0.103(4) Uani 1 1 d D U . C 1
H2BA H -0.056390 0.903221 0.717895 0.155 Uiso 1 1 d R . . C 1
H2BB H -0.018140 0.794461 0.723075 0.155 Uiso 1 1 d R . . C 1
H2BC H 0.004900 0.853321 0.660055 0.155 Uiso 1 1 d R . . C 1
C1B C 0.1976(10) 0.9185(5) 0.7172(6) 0.081(3) Uani 1 1 d D U . C 1
C3B C 0.1320(12) 0.9122(8) 0.8233(7) 0.085(3) Uani 1 1 d D U . C 1
H3BA H 0.092661 0.858844 0.841622 0.127 Uiso 1 1 d R . . C 1
H3BB H 0.103661 0.974284 0.837712 0.127 Uiso 1 1 d R . . C 1
H3BC H 0.214281 0.913574 0.841122 0.127 Uiso 1 1 d R . . C 1
N1B N 0.1133(9) 0.8970(5) 0.7462(6) 0.096(3) Uani 1 1 d D U . C 1
O1D O 1.3045(19) 0.5392(17) 0.0561(12) 0.115(7) Uani 0.5 1 d D U P A 1
N1D N 1.3723(15) 0.4059(15) 0.0934(10) 0.115(6) Uani 0.5 1 d D U P A 1
C2D C 1.442(2) 0.351(2) 0.1416(16) 0.124(5) Uani 0.5 1 d D U P A 1
H2DA H 1.512930 0.393565 0.156767 0.186 Uiso 0.5 1 d R . P A 1
H2DB H 1.406940 0.340235 0.181427 0.186 Uiso 0.5 1 d R . P A 1
H2DC H 1.460070 0.288865 0.120387 0.186 Uiso 0.5 1 d R . P A 1
C4D C 1.442(2) 0.555(2) 0.1650(15) 0.124(5) Uani 0.5 1 d D U P A 1
H4DA H 1.404885 0.605178 0.188317 0.186 Uiso 0.5 1 d R . P A 1
H4DB H 1.460275 0.502858 0.195507 0.186 Uiso 0.5 1 d R . P A 1
H4DC H 1.512925 0.583088 0.153867 0.186 Uiso 0.5 1 d R . P A 1
C1D C 1.3698(15) 0.5029(16) 0.1026(10) 0.120(5) Uani 0.5 1 d D U P A 1
C3D C 1.300(2) 0.357(2) 0.0313(14) 0.115(5) Uani 0.5 1 d D U P A 1
H3DA H 1.219567 0.362556 0.034932 0.173 Uiso 0.5 1 d R . P A 1
H3DB H 1.315247 0.389186 -0.008838 0.173 Uiso 0.5 1 d R . P A 1
H3DC H 1.315097 0.288536 0.025912 0.173 Uiso 0.5 1 d R . P A 1
C2E C 1.508(2) 0.8274(17) 0.0856(10) 0.088(4) Uani 0.5 1 d D U P A 1
H2EA H 1.507568 0.756763 0.088398 0.132 Uiso 0.5 1 d R . P A 1
H2EB H 1.432518 0.849003 0.089078 0.132 Uiso 0.5 1 d R . P A 1
H2EC H 1.565238 0.860763 0.123388 0.132 Uiso 0.5 1 d R . P A 1
C1E C 1.4519(14) 0.8807(8) -0.0289(9) 0.080(4) Uani 0.5 1 d D U P A 1
C4E C 1.480(2) 0.9043(16) -0.0952(10) 0.072(4) Uani 0.5 1 d D U P A 1
H4EA H 1.490163 0.843748 -0.122023 0.108 Uiso 0.5 1 d R . P A 1
H4EB H 1.550423 0.946598 -0.086403 0.108 Uiso 0.5 1 d R . P A 1
H4EC H 1.417963 0.937748 -0.121253 0.108 Uiso 0.5 1 d R . P A 1
N1E N 1.5350(14) 0.8513(10) 0.0183(9) 0.099(6) Uani 0.5 1 d D U P A 1
C3E C 1.6517(15) 0.8419(17) 0.0064(13) 0.088(4) Uani 0.5 1 d D U P A 1
H3EA H 1.698066 0.813793 0.044969 0.132 Uiso 0.5 1 d R . P A 1
H3EB H 1.686976 0.905953 0.000808 0.132 Uiso 0.5 1 d R . P A 1
H3EC H 1.646816 0.798773 -0.035982 0.132 Uiso 0.5 1 d R . P A 1
O1E O 1.3544(14) 0.8900(12) -0.0222(10) 0.070(5) Uani 0.5 1 d D U P A 1
O1C O 1.3239(17) 0.5484(14) 0.1000(11) 0.094(6) Uani 0.5 1 d D U P D 2
C1C C 1.4087(16) 0.4980(12) 0.1105(12) 0.118(5) Uani 0.5 1 d D U P D 2
C4C C 1.478(3) 0.462(2) 0.1723(13) 0.114(5) Uani 0.5 1 d D U P D 2
H4CA H 1.427201 0.415072 0.188913 0.172 Uiso 0.5 1 d R . P D 2
H4CB H 1.543391 0.429692 0.160423 0.172 Uiso 0.5 1 d R . P D 2
H4CC H 1.504921 0.515442 0.208573 0.172 Uiso 0.5 1 d R . P D 2
C3C C 1.541(2) 0.4118(19) 0.0519(18) 0.120(5) Uani 0.5 1 d D U P D 2
H3CA H 1.503453 0.349033 0.030136 0.180 Uiso 0.5 1 d R . P D 2
H3CB H 1.584513 0.441303 0.020416 0.180 Uiso 0.5 1 d R . P D 2
H3CC H 1.592963 0.401553 0.094686 0.180 Uiso 0.5 1 d R . P D 2
C2C C 1.383(3) 0.501(2) -0.0128(13) 0.121(5) Uani 0.5 1 d D U P D 2
H2CA H 1.381593 0.572065 -0.004653 0.181 Uiso 0.5 1 d R . P D 2
H2CB H 1.422183 0.485665 -0.051243 0.181 Uiso 0.5 1 d R . P D 2
H2CC H 1.304573 0.471335 -0.024263 0.181 Uiso 0.5 1 d R . P D 2
N1C N 1.4452(16) 0.4700(12) 0.0519(11) 0.121(6) Uani 0.5 1 d D U P D 2
O1F O 1.3288(12) 0.9275(16) 0.0004(9) 0.084(5) Uani 0.5 1 d D U P E 2
N1F N 1.4789(13) 0.8766(12) 0.0658(8) 0.088(5) Uani 0.5 1 d D U P E 2
C2F C 1.5804(15) 0.8931(18) 0.1190(9) 0.074(4) Uani 0.5 1 d D U P E 2
H2FA H 1.635850 0.937135 0.103506 0.111 Uiso 0.5 1 d R . P E 2
H2FB H 1.614460 0.831834 0.129146 0.111 Uiso 0.5 1 d R . P E 2
H2FC H 1.558850 0.923715 0.160676 0.111 Uiso 0.5 1 d R . P E 2
C3F C 1.4391(19) 0.7772(14) 0.0286(11) 0.079(4) Uani 0.5 1 d D U P E 2
H3FA H 1.389176 0.784750 -0.015435 0.118 Uiso 0.5 1 d R . P E 2
H3FB H 1.396796 0.740080 0.057155 0.118 Uiso 0.5 1 d R . P E 2
H3FC H 1.505056 0.742390 0.020095 0.118 Uiso 0.5 1 d R . P E 2
C1F C 1.4150(13) 0.9511(13) 0.0473(8) 0.079(4) Uani 0.5 1 d D U P E 2
C4F C 1.466(2) 1.0469(14) 0.0892(12) 0.080(5) Uani 0.5 1 d D U P E 2
H4FA H 1.464319 1.100727 0.059847 0.121 Uiso 0.5 1 d R . P E 2
H4FB H 1.544688 1.037037 0.109557 0.121 Uiso 0.5 1 d R . P E 2
H4FC H 1.423059 1.062666 0.126077 0.121 Uiso 0.5 1 d R . P E 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
Pb1 O4 2.633(6) 2_776 ?
Pb1 O6 2.674(7) 2_665 ?
Pb1 O6 2.715(6) 1_665 ?
Pb1 O2 2.354(6) . ?
Pb1 O5 2.358(7) 1_665 ?
Pb1 O1E 3.061(16) . ?
Pb2 O4 2.486(5) 2_776 ?
Pb2 O3 2.576(6) 2_776 ?
Pb2 O7 2.417(6) 1_654 ?
Pb2 O1 2.411(6) . ?
Pb2 O1D 2.51(2) . ?
O4 C27 1.294(10) . ?
O3 C27 1.239(10) . ?
O6 C41 1.245(11) . ?
O8 C54 1.263(11) . ?
O2 C1 1.250(12) . ?
O7 C54 1.252(10) . ?
O1 C1 1.275(11) . ?
O5 C41 1.258(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(12) . ?
C21 C23 1.382(12) . ?
C22 H22 0.9500 . ?
C22 C25 1.394(12) . ?
C23 C27 1.487(11) . ?
C23 C26 1.395(12) . ?
C41 C35 1.505(12) . ?
C14 C20 1.474(11) . ?
C14 C28 1.364(12) . ?
C14 C10 1.504(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(12) . ?
C24 C26 1.374(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.414(12) . ?
C48 C53 1.367(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(12) . ?
C29 C32 1.403(13) . ?
C8 H8 0.9500 . ?
C8 C10 1.377(12) . ?
C8 C12 1.375(12) . ?
C35 C36 1.397(13) . ?
C35 C40 1.400(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(12) . ?
C25 C18 1.477(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(12) . ?
C15 H15 0.9500 . ?
C15 C20 1.417(12) . ?
C15 C16 1.371(11) . ?
C20 C17 1.392(11) . ?
C9 H9 0.9500 . ?
C9 C11 1.399(12) . ?
C9 C13 1.390(13) . ?
C1 C3 1.488(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(13) . ?
C42 H42 0.9500 . ?
C42 C44 1.399(12) . ?
C42 C47 1.380(11) . ?
C31 C28 1.483(11) . ?
C31 C33 1.397(12) . ?
C54 C49 1.495(12) . ?
C16 H16 0.9500 . ?
C16 C18 1.392(11) . ?
C43 C45 1.388(12) . ?
C43 C28 1.503(11) . ?
C43 C47 1.396(12) . ?
C38 C32 1.491(12) . ?
C38 C39 1.387(13) . ?
C44 C51 1.500(12) . ?
C44 C46 1.369(13) . ?
C32 C34 1.393(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(12) . ?
C10 C11 1.394(11) . ?
C49 C52 1.367(13) . ?
C2 H2 0.9500 . ?
C2 C4 1.382(12) . ?
C2 C6 1.386(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(13) . ?
C50 C52 1.383(12) . ?
C11 H11 0.9500 . ?
C17 H17 0.9500 . ?
C17 C19 1.388(11) . ?
C18 C19 1.393(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(12) . ?
C19 H19 0.9500 . ?
C34 H34 0.9500 . ?
C51 C53 1.381(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(12) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C13 C6 1.477(12) . ?
C3 C4 1.382(14) . ?
C3 C5 1.404(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(13) . ?
C40 H40 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C7 1.394(13) . ?
C46 H46 0.9500 . ?
C6 C7 1.397(14) . ?
C47 H47 0.9500 . ?
C7 H7 0.9500 . ?
O1A C1A 1.253(13) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9802 . ?
C2A N1A 1.456(13) . ?
N1A C3A 1.499(14) . ?
N1A C1A 1.296(13) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4A H4AD 0.9800 . ?
C4A H4AE 0.9800 . ?
C4A H4AF 0.9800 . ?
C4A C1A 1.514(15) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9801 . ?
C3A H3AC 0.9800 . ?
C26 H26 0.9500 . ?
O1B C1B 1.260(12) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C4B H4BD 0.9800 . ?
C4B H4BE 0.9800 . ?
C4B H4BF 0.9800 . ?
C4B C1B 1.511(13) . ?
C2B H2BA 0.9801 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9798 . ?
C2B N1B 1.446(13) . ?
C1B N1B 1.279(12) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9801 . ?
C3B N1B 1.499(13) . ?
O1D C1D 1.252(17) . ?
N1D C2D 1.442(17) . ?
N1D C1D 1.340(16) . ?
N1D C3D 1.455(17) . ?
C2D H2DA 0.9801 . ?
C2D H2DB 0.9802 . ?
C2D H2DC 0.9801 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9799 . ?
C4D H4DC 0.9800 . ?
C4D C1D 1.476(17) . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9799 . ?
C3D H3DC 0.9800 . ?
C2E H2EA 0.9802 . ?
C2E H2EB 0.9799 . ?
C2E H2EC 0.9800 . ?
C2E N1E 1.485(15) . ?
C1E C4E 1.469(16) . ?
C1E N1E 1.340(12) . ?
C1E O1E 1.209(15) . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
N1E C3E 1.467(15) . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 0.9799 . ?
O1C C1C 1.259(17) . ?
C1C C4C 1.485(17) . ?
C1C N1C 1.348(16) . ?
C4C H4CA 0.9799 . ?
C4C H4CB 0.9799 . ?
C4C H4CC 0.9801 . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9801 . ?
C3C H3CC 0.9799 . ?
C3C C2C 1.77(4) 2_865 ?
C3C N1C 1.438(17) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9798 . ?
C2C H2CC 0.9800 . ?
C2C N1C 1.471(17) . ?
O1F C1F 1.261(16) . ?
N1F C2F 1.447(15) . ?
N1F C3F 1.510(15) . ?
N1F C1F 1.352(12) . ?
C2F H2FA 0.9800 . ?
C2F H2FB 0.9799 . ?
C2F H2FC 0.9796 . ?
C3F H3FA 0.9799 . ?
C3F H3FB 0.9800 . ?
C3F H3FC 0.9800 . ?
C1F C4F 1.531(17) . ?
C4F H4FA 0.9800 . ?
C4F H4FB 0.9797 . ?
C4F H4FC 0.9799 . ?

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
O4 Pb1 O6 142.33(19) 2_776 2_665 ?
O4 Pb1 O6 130.78(18) 2_776 1_665 ?
O4 Pb1 O1E 83.3(4) 2_776 . ?
O6 Pb1 O6 65.9(2) 2_665 1_665 ?
O6 Pb1 O1E 104.8(3) 1_665 . ?
O6 Pb1 O1E 129.1(4) 2_665 . ?
O2 Pb1 O4 73.5(2) . 2_776 ?
O2 Pb1 O6 77.0(2) . 2_665 ?
O2 Pb1 O6 82.0(2) . 1_665 ?
O2 Pb1 O5 79.9(3) . 1_665 ?
O2 Pb1 O1E 153.7(4) . . ?
O5 Pb1 O4 82.6(2) 1_665 2_776 ?
O5 Pb1 O6 50.9(2) 1_665 1_665 ?
O5 Pb1 O6 114.8(2) 1_665 2_665 ?
O5 Pb1 O1E 84.9(4) 1_665 . ?
O4 Pb2 O3 51.82(19) 2_776 2_776 ?
O4 Pb2 O1D 88.0(6) 2_776 . ?
O7 Pb2 O4 74.7(2) 1_654 2_776 ?
O7 Pb2 O3 126.07(19) 1_654 2_776 ?
O7 Pb2 O1D 78.6(5) 1_654 . ?
O1 Pb2 O4 77.4(2) . 2_776 ?
O1 Pb2 O3 79.6(2) . 2_776 ?
O1 Pb2 O7 82.9(2) . 1_654 ?
O1 Pb2 O1D 158.9(5) . . ?
O1D Pb2 O3 103.4(6) . 2_776 ?
Pb2 O4 Pb1 102.4(2) 2_776 2_776 ?
C27 O4 Pb1 126.0(5) . 2_776 ?
C27 O4 Pb2 94.6(5) . 2_776 ?
C27 O3 Pb2 91.7(5) . 2_776 ?
Pb1 O6 Pb1 114.1(2) 2_665 1_445 ?
C41 O6 Pb1 84.4(5) . 1_445 ?
C41 O6 Pb1 153.5(6) . 2_665 ?
C1 O2 Pb1 112.3(6) . . ?
C54 O7 Pb2 101.5(5) . 1_456 ?
C1 O1 Pb2 123.7(6) . . ?
C41 O5 Pb1 100.9(6) . 1_445 ?
C22 C21 H21 119.6 . . ?
C22 C21 C23 120.9(8) . . ?
C23 C21 H21 119.6 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C25 121.2(8) . . ?
C25 C22 H22 119.4 . . ?
C21 C23 C27 123.2(7) . . ?
C21 C23 C26 118.4(8) . . ?
C26 C23 C27 118.4(8) . . ?
O6 C41 O5 123.6(8) . . ?
O6 C41 C35 119.7(9) . . ?
O5 C41 C35 116.7(8) . . ?
C20 C14 C10 112.7(7) . . ?
C28 C14 C20 123.9(7) . . ?
C28 C14 C10 123.3(7) . . ?
C25 C24 H24 119.4 . . ?
C26 C24 H24 119.4 . . ?
C26 C24 C25 121.2(8) . . ?
O4 C27 C23 118.3(8) . . ?
O3 C27 O4 121.8(8) . . ?
O3 C27 C23 119.9(8) . . ?
C49 C48 H48 120.2 . . ?
C53 C48 H48 120.2 . . ?
C53 C48 C49 119.6(9) . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C32 120.8(9) . . ?
C32 C29 H29 119.6 . . ?
C10 C8 H8 119.1 . . ?
C12 C8 H8 119.1 . . ?
C12 C8 C10 121.8(8) . . ?
C36 C35 C41 122.6(9) . . ?
C36 C35 C40 118.6(9) . . ?
C40 C35 C41 118.8(9) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(9) . . ?
C31 C30 H30 119.3 . . ?
C22 C25 C24 117.5(8) . . ?
C22 C25 C18 121.8(8) . . ?
C24 C25 C18 120.7(8) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(9) . . ?
C37 C36 H36 119.9 . . ?
C20 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C20 121.3(8) . . ?
C15 C20 C14 119.9(7) . . ?
C17 C20 C14 123.1(8) . . ?
C17 C20 C15 117.0(7) . . ?
C11 C9 H9 119.3 . . ?
C13 C9 H9 119.3 . . ?
C13 C9 C11 121.4(8) . . ?
O2 C1 O1 123.5(8) . . ?
O2 C1 C3 116.9(8) . . ?
O1 C1 C3 119.6(9) . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(9) . . ?
C38 C37 H37 119.3 . . ?
C44 C42 H42 119.5 . . ?
C47 C42 H42 119.5 . . ?
C47 C42 C44 120.9(8) . . ?
C30 C31 C28 123.1(8) . . ?
C30 C31 C33 117.5(8) . . ?
C33 C31 C28 119.4(8) . . ?
O8 C54 C49 118.8(8) . . ?
O7 C54 O8 123.6(8) . . ?
O7 C54 C49 117.6(8) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C18 121.6(8) . . ?
C18 C16 H16 119.2 . . ?
C45 C43 C28 120.6(8) . . ?
C45 C43 C47 118.4(8) . . ?
C47 C43 C28 121.0(8) . . ?
C37 C38 C32 123.0(8) . . ?
C39 C38 C37 117.5(8) . . ?
C39 C38 C32 119.5(8) . . ?
C42 C44 C51 119.9(8) . . ?
C46 C44 C42 118.0(8) . . ?
C46 C44 C51 122.1(8) . . ?
C29 C32 C38 122.6(8) . . ?
C34 C32 C29 117.1(8) . . ?
C34 C32 C38 120.2(8) . . ?
C43 C45 H45 119.9 . . ?
C43 C45 C46 120.2(9) . . ?
C46 C45 H45 119.9 . . ?
C14 C28 C31 123.0(7) . . ?
C14 C28 C43 119.8(7) . . ?
C31 C28 C43 117.1(7) . . ?
C8 C10 C14 118.6(7) . . ?
C8 C10 C11 118.1(8) . . ?
C11 C10 C14 122.9(8) . . ?
C48 C49 C54 120.8(8) . . ?
C52 C49 C48 118.7(8) . . ?
C52 C49 C54 120.6(8) . . ?
C4 C2 H2 119.1 . . ?
C4 C2 C6 121.9(9) . . ?
C6 C2 H2 119.1 . . ?
C51 C50 H50 119.6 . . ?
C52 C50 H50 119.6 . . ?
C52 C50 C51 120.8(9) . . ?
C9 C11 H11 120.1 . . ?
C10 C11 C9 119.8(8) . . ?
C10 C11 H11 120.1 . . ?
C20 C17 H17 119.4 . . ?
C19 C17 C20 121.1(8) . . ?
C19 C17 H17 119.4 . . ?
C16 C18 C25 121.1(8) . . ?
C16 C18 C19 117.5(8) . . ?
C19 C18 C25 121.4(7) . . ?
C31 C33 H33 119.6 . . ?
C34 C33 C31 120.7(8) . . ?
C34 C33 H33 119.6 . . ?
C17 C19 C18 121.5(8) . . ?
C17 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C32 C34 H34 119.0 . . ?
C33 C34 C32 121.9(9) . . ?
C33 C34 H34 119.0 . . ?
C50 C51 C44 120.4(8) . . ?
C53 C51 C44 121.7(8) . . ?
C53 C51 C50 117.8(8) . . ?
C8 C12 H12 119.4 . . ?
C8 C12 C13 121.3(9) . . ?
C13 C12 H12 119.4 . . ?
C49 C52 C50 121.0(9) . . ?
C49 C52 H52 119.5 . . ?
C50 C52 H52 119.5 . . ?
C48 C53 C51 122.1(9) . . ?
C48 C53 H53 119.0 . . ?
C51 C53 H53 119.0 . . ?
C9 C13 C6 122.9(8) . . ?
C12 C13 C9 117.6(8) . . ?
C12 C13 C6 119.5(8) . . ?
C4 C3 C1 122.9(8) . . ?
C4 C3 C5 119.3(8) . . ?
C5 C3 C1 117.8(9) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.3(9) . . ?
C40 C39 H39 118.9 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(9) . . ?
C39 C40 H40 120.0 . . ?
C2 C4 H4 119.7 . . ?
C3 C4 C2 120.5(9) . . ?
C3 C4 H4 119.7 . . ?
C3 C5 H5 120.7 . . ?
C7 C5 C3 118.6(10) . . ?
C7 C5 H5 120.7 . . ?
C44 C46 C45 121.8(9) . . ?
C44 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C2 C6 C13 124.2(9) . . ?
C2 C6 C7 116.9(8) . . ?
C7 C6 C13 118.8(8) . . ?
C42 C47 C43 120.6(8) . . ?
C42 C47 H47 119.7 . . ?
C43 C47 H47 119.7 . . ?
C5 C7 C6 122.4(9) . . ?
C5 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1A C2A H2AA 110.3 . . ?
N1A C2A H2AB 109.4 . . ?
N1A C2A H2AC 108.7 . . ?
C2A N1A C3A 119.4(13) . . ?
C1A N1A C2A 124.4(12) . . ?
C1A N1A C3A 116.2(11) . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
H4AD C4A H4AE 109.5 . . ?
H4AD C4A H4AF 109.5 . . ?
H4AE C4A H4AF 109.5 . . ?
C1A C4A H4AA 109.5 . . ?
C1A C4A H4AB 109.5 . . ?
C1A C4A H4AC 109.5 . . ?
C1A C4A H4AD 109.5 . . ?
C1A C4A H4AE 109.5 . . ?
C1A C4A H4AF 109.5 . . ?
N1A C3A H3AA 110.1 . . ?
N1A C3A H3AB 109.5 . . ?
N1A C3A H3AC 108.8 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
O1A C1A N1A 114.8(13) . . ?
O1A C1A C4A 133.8(15) . . ?
N1A C1A C4A 111.4(12) . . ?
C23 C26 H26 119.6 . . ?
C24 C26 C23 120.7(8) . . ?
C24 C26 H26 119.6 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
H4BD C4B H4BE 109.5 . . ?
H4BD C4B H4BF 109.5 . . ?
H4BE C4B H4BF 109.5 . . ?
C1B C4B H4BA 109.5 . . ?
C1B C4B H4BB 109.5 . . ?
C1B C4B H4BC 109.5 . . ?
C1B C4B H4BD 109.5 . . ?
C1B C4B H4BE 109.5 . . ?
C1B C4B H4BF 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
N1B C2B H2BA 110.6 . . ?
N1B C2B H2BB 110.7 . . ?
N1B C2B H2BC 107.1 . . ?
O1B C1B C4B 126.1(12) . . ?
O1B C1B N1B 117.5(11) . . ?
N1B C1B C4B 116.5(11) . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
N1B C3B H3BA 110.4 . . ?
N1B C3B H3BB 110.0 . . ?
N1B C3B H3BC 107.9 . . ?
C2B N1B C3B 118.1(12) . . ?
C1B N1B C2B 124.2(12) . . ?
C1B N1B C3B 117.7(11) . . ?
C1D O1D Pb2 127.0(12) . . ?
C2D N1D C3D 121(2) . . ?
C1D N1D C2D 122.6(18) . . ?
C1D N1D C3D 116.2(16) . . ?
N1D C2D H2DA 104.1 . . ?
N1D C2D H2DB 111.5 . . ?
N1D C2D H2DC 112.7 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C1D C4D H4DA 114.2 . . ?
C1D C4D H4DB 103.8 . . ?
C1D C4D H4DC 110.2 . . ?
O1D C1D N1D 114.7(17) . . ?
O1D C1D C4D 128(2) . . ?
N1D C1D C4D 117.7(17) . . ?
N1D C3D H3DA 109.1 . . ?
N1D C3D H3DB 109.2 . . ?
N1D C3D H3DC 110.0 . . ?
H3DA C3D H3DB 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
N1E C2E H2EA 109.8 . . ?
N1E C2E H2EB 108.7 . . ?
N1E C2E H2EC 109.9 . . ?
N1E C1E C4E 118.2(14) . . ?
O1E C1E C4E 115.9(17) . . ?
O1E C1E N1E 125.9(16) . . ?
C1E C4E H4EA 109.0 . . ?
C1E C4E H4EB 108.8 . . ?
C1E C4E H4EC 110.6 . . ?
H4EA C4E H4EB 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C1E N1E C2E 118.7(13) . . ?
C1E N1E C3E 122.8(14) . . ?
C3E N1E C2E 118.6(13) . . ?
N1E C3E H3EA 110.7 . . ?
N1E C3E H3EB 110.1 . . ?
N1E C3E H3EC 107.6 . . ?
H3EA C3E H3EB 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C1E O1E Pb1 166.2(15) . . ?
O1C C1C C4C 135(2) . . ?
O1C C1C N1C 112.5(16) . . ?
N1C C1C C4C 112.6(15) . . ?
C1C C4C H4CA 106.0 . . ?
C1C C4C H4CB 111.0 . . ?
C1C C4C H4CC 111.4 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C2C C3C H3CA 126.8 2_865 . ?
C2C C3C H3CB 18.4 2_865 . ?
C2C C3C H3CC 104.8 2_865 . ?
N1C C3C H3CA 101.4 . . ?
N1C C3C H3CB 104.6 . . ?
N1C C3C H3CC 121.7 . . ?
N1C C3C C2C 93.4(18) . 2_865 ?
C3C C2C H2CA 54.9 2_865 . ?
C3C C2C H2CB 55.3 2_865 . ?
C3C C2C H2CC 132.8 2_865 . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
N1C C2C H2CA 105.4 . . ?
N1C C2C H2CB 111.4 . . ?
N1C C2C H2CC 111.5 . . ?
C1C N1C C3C 121.9(17) . . ?
C1C N1C C2C 117.5(16) . . ?
C3C N1C C2C 121(2) . . ?
C2F N1F C3F 122.5(13) . . ?
C1F N1F C2F 120.6(13) . . ?
C1F N1F C3F 116.9(13) . . ?
N1F C2F H2FA 109.0 . . ?
N1F C2F H2FB 111.3 . . ?
N1F C2F H2FC 108.1 . . ?
H2FA C2F H2FB 109.5 . . ?
H2FA C2F H2FC 109.5 . . ?
H2FB C2F H2FC 109.5 . . ?
N1F C3F H3FA 109.4 . . ?
N1F C3F H3FB 109.1 . . ?
N1F C3F H3FC 109.9 . . ?
H3FA C3F H3FB 109.5 . . ?
H3FA C3F H3FC 109.5 . . ?
H3FB C3F H3FC 109.5 . . ?
O1F C1F N1F 114.6(15) . . ?
O1F C1F C4F 134.4(18) . . ?
N1F C1F C4F 111.0(13) . . ?
C1F C4F H4FA 111.2 . . ?
C1F C4F H4FB 106.8 . . ?
C1F C4F H4FC 110.3 . . ?
H4FA C4F H4FB 109.5 . . ?
H4FA C4F H4FC 109.5 . . ?
H4FB C4F H4FC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2419223'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2025-06-03 deposited with the CCDC.	2025-06-07 downloaded from the CCDC.
;
_audit_creation_date             2022-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H41 N O9 Pb2, 3(C4 H9 N O), H2 O'
_chemical_formula_sum            'C70 H70 N4 O13 Pb2'
_chemical_formula_weight         1589.68
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.117(2)
_cell_length_b                   13.616(2)
_cell_length_c                   19.781(4)
_cell_angle_alpha                94.633(6)
_cell_angle_beta                 99.997(6)
_cell_angle_gamma                93.336(5)
_cell_volume                     3194.8(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    140
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.618
_shelx_estimated_absorpt_T_min   0.544
_exptl_absorpt_coefficient_mu    5.331
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1225 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.5943.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22251
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         1.913
_diffrn_ambient_temperature      140
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9703
_reflns_number_total             11477
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.026
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         11477
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1515P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C70A-O12A
 2.2 with sigma of 0.005
 C70A-C69A \\sim C69-C70
 with sigma of 0.02
 O12A-C69A \\sim O12-C69
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C68, N4, C67, C69, O12, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C67A, N4A, C68A, C69A, C70A, O12A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(N4A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C67A)=Sof(H67D)=
 Sof(H67E)=Sof(H67F)=Sof(C69A)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=
 Sof(O12A)=1-FVAR(1)
 Sof(N4)=Sof(O12)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=FVAR(1)
5.a Riding coordinates:
 C70(H70A,H70B,H70C), C68A(H68D,H68E,H68F)
5.b Free rotating group:
 O13(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C52(H52), C53(H53), C25(H25), C12(H12), C20(H20), C19(H19), C26(H26),
 C39(H39), C50(H50), C13(H13), C31(H31), C7(H7), C34(H34), C46(H46), C44(H44),
 C10(H10), C3(H3), C9(H9), C49(H49), C43(H43), C16(H16), C36(H36), C40(H40),
 C37(H37), C4(H4), C23(H23), C47(H47), C6(H6), C22(H22), C30(H30), C33(H33),
 C17(H17)
5.d Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C63(H63A,H63B,H63C), C60(H60A,H60B,H60C), C62(H62A,H62B,
 H62C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C64(H64A,
 H64B,H64C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C67A(H67D,H67E,H67F), C70A(H70D,H70E,H70F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.11359(2) 0.10286(2) 0.55824(2) 0.02254(14) Uani 1 1 d . . . . .
Pb2 Pb 0.12348(2) 0.38453(2) 0.52109(2) 0.01890(13) Uani 1 1 d . . . . .
O6 O 0.9558(5) 0.9549(5) 0.5791(3) 0.0335(15) Uani 1 1 d . . . . .
O4 O 0.2205(4) 0.2633(4) 0.6060(3) 0.0210(12) Uani 1 1 d . . . . .
O1 O 0.0331(5) 0.7842(5) 1.4494(3) 0.0269(13) Uani 1 1 d . . . . .
O7 O 0.9247(4) 1.4289(4) 1.4525(3) 0.0261(13) Uani 1 1 d . . . . .
O5 O 0.8491(5) 0.8176(4) 0.5396(3) 0.0257(13) Uani 1 1 d . . . . .
O2 O -0.0096(5) 0.6335(4) 1.3959(3) 0.0276(13) Uani 1 1 d . . . . .
O3 O 0.1468(5) 0.1848(4) 0.6835(3) 0.0301(14) Uani 1 1 d . . . . .
O8 O 0.7833(5) 1.4966(4) 1.3912(3) 0.0263(13) Uani 1 1 d . . . . .
O10 O 0.6598(6) 0.5892(5) 0.5259(4) 0.0411(16) Uani 1 1 d . . . . .
C27 C 0.2060(6) 0.2568(6) 0.6691(4) 0.0211(17) Uani 1 1 d . . . . .
C52 C 0.8644(7) 1.2452(6) 1.3671(4) 0.0221(17) Uani 1 1 d . . . . .
H52 H 0.915530 1.240351 1.408767 0.027 Uiso 1 1 calc R U . . .
C51 C 0.8150(6) 1.3323(6) 1.3552(5) 0.0241(18) Uani 1 1 d . . . . .
O9 O 0.3068(6) 0.0481(6) 0.5397(5) 0.054(2) Uani 1 1 d . . . . .
C54 C 0.8449(8) 1.4242(6) 1.4044(5) 0.030(2) Uani 1 1 d . . . . .
O13 O 0.5759(6) 0.7768(5) 0.5041(5) 0.0481(19) Uani 1 1 d G . . . .
H13A H 0.605412 0.720028 0.502691 0.072 Uiso 1 1 d G U . . .
H13B H 0.633269 0.820250 0.511885 0.072 Uiso 1 1 d G U . . .
C24 C 0.2569(7) 0.3349(6) 0.7235(4) 0.0248(18) Uani 1 1 d . . . . .
C53 C 0.8390(7) 1.1640(6) 1.3177(4) 0.0228(17) Uani 1 1 d . . . . .
H53 H 0.873214 1.104180 1.326261 0.027 Uiso 1 1 calc R U . . .
C1 C 0.0398(7) 0.7192(6) 1.4000(5) 0.0254(18) Uani 1 1 d . . . . .
N2 N 0.6319(6) 0.4464(5) 0.5731(4) 0.0299(17) Uani 1 1 d . . . . .
C41 C 0.8893(7) 0.8827(6) 0.5870(4) 0.0224(17) Uani 1 1 d . . . . .
C11 C 0.4715(7) 0.7904(6) 1.1048(4) 0.0228(17) Uani 1 1 d . . . . .
C25 C 0.3530(6) 0.3916(6) 0.7187(4) 0.0232(17) Uani 1 1 d . . . . .
H25 H 0.386050 0.382719 0.678659 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4490(7) 0.7034(6) 1.1347(4) 0.0218(16) Uani 1 1 d . . . . .
H12 H 0.482593 0.645351 1.121358 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5596(7) 0.6461(6) 0.9605(4) 0.0223(17) Uani 1 1 d . . . . .
H20 H 0.638594 0.657019 0.975003 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5180(7) 0.5734(6) 0.9083(5) 0.0246(18) Uani 1 1 d . . . . .
H19 H 0.568169 0.535666 0.886974 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4011(6) 0.4611(5) 0.7719(4) 0.0181(16) Uani 1 1 d . . . . .
H26 H 0.468195 0.498611 0.768436 0.022 Uiso 1 1 calc R U . . .
C39 C 0.9106(7) 0.9365(7) 0.7142(5) 0.030(2) Uani 1 1 d . . . . .
H39 H 0.971309 0.981958 0.710585 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4897(7) 0.7036(6) 0.9925(4) 0.0204(16) Uani 1 1 d . . . . .
C2 C 0.1083(7) 0.7405(6) 1.3468(5) 0.0251(18) Uani 1 1 d . . . . .
C5 C 0.2478(6) 0.7720(6) 1.2503(4) 0.0213(17) Uani 1 1 d . . . . .
C28 C 0.6160(6) 0.8539(5) 1.0404(4) 0.0190(16) Uani 1 1 d . . . . .
C29 C 0.6614(7) 0.8584(5) 0.9742(4) 0.0201(16) Uani 1 1 d . . . . .
C50 C 0.7360(8) 1.3370(6) 1.2933(5) 0.029(2) Uani 1 1 d . . . . .
H50 H 0.700249 1.396269 1.284858 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3804(7) 0.6992(6) 1.1824(4) 0.0246(17) Uani 1 1 d . . . . .
H13 H 0.368109 0.638749 1.201729 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6292(7) 0.8567(6) 0.8503(4) 0.0214(17) Uani 1 1 d . . . . .
H31 H 0.577507 0.852423 0.807943 0.026 Uiso 1 1 calc R U . . .
C48 C 0.7645(7) 1.1690(6) 1.2560(4) 0.0243(17) Uani 1 1 d . . . . .
C7 C 0.1144(8) 0.6688(6) 1.2944(5) 0.029(2) Uani 1 1 d . . . . .
H7 H 0.070364 0.607968 1.291127 0.035 Uiso 1 1 calc R U . . .
C34 C 0.7752(7) 0.8672(7) 0.9745(5) 0.031(2) Uani 1 1 d . . . . .
H34 H 0.826102 0.872652 1.017174 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3534(6) 0.4774(6) 0.8304(4) 0.0195(16) Uani 1 1 d . . . . .
O11 O 0.7188(6) 0.5486(5) 0.7543(5) 0.052(2) Uani 1 1 d . . . . .
C18 C 0.4010(7) 0.5550(5) 0.8866(4) 0.0220(17) Uani 1 1 d . . . . .
C46 C 0.7320(7) 0.9863(6) 1.2170(5) 0.0244(18) Uani 1 1 d . . . . .
H46 H 0.752400 0.971405 1.263375 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5320(6) 0.7876(6) 1.0461(4) 0.0214(17) Uani 1 1 d . . . . .
C45 C 0.7381(6) 1.0865(5) 1.2003(4) 0.0209(16) Uani 1 1 d . . . . .
C44 C 0.7158(7) 1.1049(6) 1.1319(4) 0.0246(18) Uani 1 1 d . . . . .
H44 H 0.724877 1.170760 1.120074 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4202(7) 0.8752(6) 1.1270(5) 0.0219(17) Uani 1 1 d . . . . .
H10 H 0.434668 0.936048 1.108620 0.026 Uiso 1 1 calc R U . . .
C3 C 0.1691(7) 0.8316(6) 1.3485(4) 0.0233(17) Uani 1 1 d . . . . .
H3 H 0.162878 0.883347 1.382578 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3494(7) 0.8714(6) 1.1748(4) 0.0233(17) Uani 1 1 d . . . . .
H9 H 0.315187 0.929000 1.188425 0.028 Uiso 1 1 calc R U . . .
C35 C 0.7858(7) 0.8662(6) 0.7834(4) 0.0226(17) Uani 1 1 d . . . . .
C32 C 0.7442(7) 0.8637(6) 0.8491(5) 0.0248(18) Uani 1 1 d . . . . .
C38 C 0.8553(7) 0.8773(6) 0.6567(5) 0.0264(19) Uani 1 1 d . . . . .
C49 C 0.7118(7) 1.2568(6) 1.2463(5) 0.0281(19) Uani 1 1 d . . . . .
H49 H 0.657663 1.260474 1.205751 0.034 Uiso 1 1 calc R U . . .
C43 C 0.6807(6) 1.0295(5) 1.0804(4) 0.0202(16) Uani 1 1 d . . . . .
H43 H 0.666901 1.043603 1.033597 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3745(7) 0.6843(6) 0.9711(5) 0.0273(19) Uani 1 1 d . . . . .
H16 H 0.325088 0.723173 0.992279 0.033 Uiso 1 1 calc R U . . .
C36 C 0.7334(7) 0.8060(6) 0.7255(5) 0.0265(19) Uani 1 1 d . . . . .
H36 H 0.673095 0.760194 0.729399 0.032 Uiso 1 1 calc R U . . .
C61 C 0.6144(7) 0.5397(7) 0.5666(5) 0.036(2) Uani 1 1 d . . . . .
C40 C 0.8768(7) 0.9290(6) 0.7774(5) 0.0281(19) Uani 1 1 d . . . . .
H40 H 0.916864 0.967714 0.817105 0.034 Uiso 1 1 calc R U . . .
C37 C 0.7667(7) 0.8107(6) 0.6617(4) 0.0220(17) Uani 1 1 d . . . . .
H37 H 0.729451 0.769130 0.622564 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3281(7) 0.7817(6) 1.2033(4) 0.0238(17) Uani 1 1 d . . . . .
C4 C 0.2373(7) 0.8467(6) 1.3015(5) 0.0266(19) Uani 1 1 d . . . . .
H4 H 0.278336 0.908753 1.303470 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2086(7) 0.3476(7) 0.7817(5) 0.031(2) Uani 1 1 d . . . . .
H23 H 0.144404 0.306871 0.786256 0.037 Uiso 1 1 calc R U . . .
C47 C 0.6961(7) 0.9117(6) 1.1651(5) 0.0235(18) Uani 1 1 d . . . . .
H47 H 0.692429 0.845079 1.176126 0.028 Uiso 1 1 calc R U . . .
N3 N 0.8978(7) 0.6015(6) 0.7567(5) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.1818(7) 0.6833(7) 1.2476(5) 0.0297(19) Uani 1 1 d . . . . .
H6 H 0.184313 0.632371 1.212216 0.036 Uiso 1 1 calc R U . . .
C42 C 0.6653(6) 0.9322(6) 1.0970(4) 0.0227(17) Uani 1 1 d . . . . .
C22 C 0.2549(8) 0.4205(7) 0.8333(5) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.218623 0.432271 0.871795 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5884(7) 0.8556(6) 0.9114(5) 0.0240(18) Uani 1 1 d . . . . .
H30 H 0.509627 0.853021 0.910454 0.029 Uiso 1 1 calc R U . . .
C59 C 0.7070(8) 0.3984(7) 0.5343(5) 0.038(2) Uani 1 1 d . . . . .
H59A H 0.784833 0.415498 0.557348 0.057 Uiso 1 1 calc R U . . .
H59B H 0.696299 0.420356 0.487743 0.057 Uiso 1 1 calc R U . . .
H59C H 0.690889 0.326631 0.531259 0.057 Uiso 1 1 calc R U . . .
C33 C 0.8174(7) 0.8682(7) 0.9123(5) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.896233 0.871940 0.913506 0.039 Uiso 1 1 calc R U . . .
C63 C 0.8877(11) 0.5898(9) 0.6814(6) 0.051(3) Uani 1 1 d . . . . .
H63A H 0.814267 0.556534 0.660795 0.076 Uiso 1 1 calc R U . . .
H63B H 0.947331 0.550194 0.669003 0.076 Uiso 1 1 calc R U . . .
H63C H 0.894616 0.655023 0.664241 0.076 Uiso 1 1 calc R U . . .
C60 C 0.5840(8) 0.3882(8) 0.6230(5) 0.038(2) Uani 1 1 d . . . . .
H60A H 0.512146 0.354006 0.600308 0.057 Uiso 1 1 calc R U . . .
H60B H 0.572078 0.432683 0.662160 0.057 Uiso 1 1 calc R U . . .
H60C H 0.636334 0.339453 0.639591 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3292(7) 0.6103(6) 0.9199(5) 0.0270(19) Uani 1 1 d . . . . .
H17 H 0.250092 0.597270 0.907497 0.032 Uiso 1 1 calc R U . . .
C62 C 0.5352(8) 0.5876(8) 0.6072(6) 0.042(2) Uani 1 1 d . . . . .
H62A H 0.519600 0.652375 0.591103 0.063 Uiso 1 1 calc R U . . .
H62B H 0.569371 0.595774 0.656211 0.063 Uiso 1 1 calc R U . . .
H62C H 0.464842 0.545827 0.600935 0.063 Uiso 1 1 calc R U . . .
C65 C 0.8105(8) 0.5808(7) 0.7882(6) 0.041(3) Uani 1 1 d . . . . .
C56 C 0.3393(10) -0.1289(8) 0.5387(7) 0.052(3) Uani 1 1 d . . . . .
H56A H 0.285720 -0.131827 0.495259 0.078 Uiso 1 1 calc R U . . .
H56B H 0.309097 -0.170758 0.570264 0.078 Uiso 1 1 calc R U . . .
H56C H 0.410737 -0.152521 0.529722 0.078 Uiso 1 1 calc R U . . .
N1 N 0.4264(10) 0.0050(10) 0.6235(7) 0.074(3) Uani 1 1 d . . . . .
C58 C 0.4474(10) 0.1064(8) 0.6535(6) 0.049(3) Uani 1 1 d . . . . .
H58A H 0.517686 0.134717 0.642596 0.073 Uiso 1 1 calc R U . . .
H58B H 0.453316 0.108238 0.703642 0.073 Uiso 1 1 calc R U . . .
H58C H 0.385235 0.144863 0.634600 0.073 Uiso 1 1 calc R U . . .
C55 C 0.3589(10) -0.0210(12) 0.5718(9) 0.071(4) Uani 1 1 d . . . . .
N4 N 1.0534(14) 0.7915(18) 1.0536(11) 0.053(4) Uani 0.58(3) 1 d . . P A 1
C66 C 0.8261(9) 0.5939(9) 0.8653(7) 0.058(3) Uani 1 1 d . . . . .
H66A H 0.829644 0.664395 0.880743 0.087 Uiso 1 1 calc R U . . .
H66B H 0.896206 0.566316 0.885091 0.087 Uiso 1 1 calc R U . . .
H66C H 0.762775 0.559451 0.880501 0.087 Uiso 1 1 calc R U . . .
O12 O 1.0750(19) 0.6635(18) 0.9763(11) 0.077(6) Uani 0.58(3) 1 d D . P A 1
C64 C 1.0061(10) 0.6480(11) 0.7929(8) 0.071(4) Uani 1 1 d . . . . .
H64A H 1.065235 0.603230 0.787975 0.106 Uiso 1 1 calc R U . . .
H64B H 1.003047 0.662339 0.841827 0.106 Uiso 1 1 calc R U . . .
H64C H 1.022563 0.709728 0.773012 0.106 Uiso 1 1 calc R U . . .
C57 C 0.4964(14) -0.0733(12) 0.6562(10) 0.103(6) Uani 1 1 d . . . . .
H57A H 0.566666 -0.075015 0.638086 0.154 Uiso 1 1 calc R U . . .
H57B H 0.454327 -0.137976 0.645383 0.154 Uiso 1 1 calc R U . . .
H57C H 0.513483 -0.057547 0.706312 0.154 Uiso 1 1 calc R U . . .
C70 C 0.963(4) 0.628(4) 1.061(3) 0.085(11) Uani 0.58(3) 1 d D . P A 1
H70A H 0.947039 0.658640 1.104461 0.127 Uiso 0.58(3) 1 d R U P A 1
H70B H 0.892729 0.611530 1.028381 0.127 Uiso 0.58(3) 1 d R U P A 1
H70C H 1.001939 0.567980 1.069551 0.127 Uiso 0.58(3) 1 d R U P A 1
C67 C 1.102(3) 0.871(2) 1.0318(16) 0.064(6) Uani 0.58(3) 1 d . . P A 1
H67A H 1.170099 0.894808 1.064481 0.096 Uiso 0.58(3) 1 calc R U P A 1
H67B H 1.049099 0.923727 1.028519 0.096 Uiso 0.58(3) 1 calc R U P A 1
H67C H 1.120420 0.854113 0.986290 0.096 Uiso 0.58(3) 1 calc R U P A 1
C68 C 1.021(2) 0.820(2) 1.1179(16) 0.059(5) Uani 0.58(3) 1 d . . P A 1
H68A H 0.963510 0.867500 1.110979 0.088 Uiso 0.58(3) 1 calc R U P A 1
H68B H 1.087028 0.850771 1.150301 0.088 Uiso 0.58(3) 1 calc R U P A 1
H68C H 0.991444 0.761667 1.136509 0.088 Uiso 0.58(3) 1 calc R U P A 1
C69 C 1.0361(15) 0.6971(17) 1.0265(11) 0.053(5) Uani 0.58(3) 1 d D . P A 1
N4A N 1.019(2) 0.745(2) 1.0698(16) 0.064(7) Uani 0.42(3) 1 d . . P A 2
C68A C 0.987(5) 0.634(5) 1.058(4) 0.072(11) Uani 0.42(3) 1 d . . P A 2
H68D H 0.905162 0.628313 1.053855 0.107 Uiso 0.42(3) 1 d R U P A 2
H68E H 1.008702 0.596933 1.018595 0.107 Uiso 0.42(3) 1 d R U P A 2
H68F H 1.021332 0.607323 1.100795 0.107 Uiso 0.42(3) 1 d R U P A 2
C67A C 0.984(3) 0.806(3) 1.122(2) 0.056(8) Uani 0.42(3) 1 d . . P A 2
H67D H 1.038172 0.806360 1.164838 0.085 Uiso 0.42(3) 1 calc R U P A 2
H67E H 0.910015 0.779850 1.128661 0.085 Uiso 0.42(3) 1 calc R U P A 2
H67F H 0.979176 0.873195 1.108096 0.085 Uiso 0.42(3) 1 calc R U P A 2
C69A C 1.065(3) 0.765(2) 1.0189(18) 0.065(7) Uani 0.42(3) 1 d D . P A 2
C70A C 1.123(3) 0.8645(19) 1.0102(19) 0.055(7) Uani 0.42(3) 1 d D . P A 2
H70D H 1.204134 0.863588 1.025739 0.082 Uiso 0.42(3) 1 calc R U P A 2
H70E H 1.093901 0.916747 1.037856 0.082 Uiso 0.42(3) 1 calc R U P A 2
H70F H 1.107678 0.877296 0.961559 0.082 Uiso 0.42(3) 1 calc R U P A 2
O12A O 1.086(2) 0.7083(19) 0.9708(14) 0.061(6) Uani 0.42(3) 1 d D . 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
Pb1 O6 2.736(6) 2_666 ?
Pb1 O4 2.501(5) . ?
Pb1 O1 2.410(6) 2_567 ?
Pb1 O5 2.389(6) 2_666 ?
Pb1 O3 2.588(6) . ?
Pb1 O9 2.575(8) . ?
Pb2 O4 2.629(5) . ?
Pb2 O7 2.670(5) 2_677 ?
Pb2 O7 2.678(5) 1_444 ?
Pb2 O2 2.339(6) 2_567 ?
Pb2 O8 2.357(6) 2_677 ?
Pb2 C54 2.859(8) 2_677 ?
O6 C41 1.273(10) . ?
O4 C27 1.301(10) . ?
O1 C1 1.280(11) . ?
O7 C54 1.229(11) . ?
O5 C41 1.249(10) . ?
O2 C1 1.270(10) . ?
O3 C27 1.261(10) . ?
O8 C54 1.287(11) . ?
O10 C61 1.267(12) . ?
C27 C24 1.475(11) . ?
C52 H52 0.9500 . ?
C52 C51 1.378(11) . ?
C52 C53 1.398(11) . ?
C51 C54 1.506(12) . ?
C51 C50 1.427(12) . ?
O9 C55 1.308(17) . ?
O13 H13A 0.8708 . ?
O13 H13B 0.8703 . ?
C24 C25 1.381(12) . ?
C24 C23 1.383(12) . ?
C53 H53 0.9500 . ?
C53 C48 1.395(11) . ?
C1 C2 1.486(12) . ?
N2 C61 1.313(12) . ?
N2 C59 1.440(12) . ?
N2 C60 1.488(11) . ?
C41 C38 1.511(12) . ?
C11 C12 1.399(11) . ?
C11 C14 1.477(12) . ?
C11 C10 1.417(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.376(12) . ?
C20 C15 1.384(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.410(11) . ?
C26 H26 0.9500 . ?
C26 C21 1.389(11) . ?
C39 H39 0.9500 . ?
C39 C38 1.385(13) . ?
C39 C40 1.390(13) . ?
C15 C14 1.496(11) . ?
C15 C16 1.389(11) . ?
C2 C7 1.379(12) . ?
C2 C3 1.401(12) . ?
C5 C8 1.466(11) . ?
C5 C4 1.403(12) . ?
C5 C6 1.400(12) . ?
C28 C29 1.509(11) . ?
C28 C14 1.346(11) . ?
C28 C42 1.500(11) . ?
C29 C34 1.376(12) . ?
C29 C30 1.390(12) . ?
C50 H50 0.9500 . ?
C50 C49 1.359(12) . ?
C13 H13 0.9500 . ?
C13 C8 1.390(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(12) . ?
C31 C30 1.385(12) . ?
C48 C45 1.489(11) . ?
C48 C49 1.400(11) . ?
C7 H7 0.9500 . ?
C7 C6 1.356(13) . ?
C34 H34 0.9500 . ?
C34 C33 1.413(13) . ?
C21 C18 1.483(11) . ?
C21 C22 1.397(11) . ?
O11 C65 1.230(12) . ?
C18 C17 1.396(12) . ?
C46 H46 0.9500 . ?
C46 C45 1.429(11) . ?
C46 C47 1.378(12) . ?
C45 C44 1.378(12) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(13) . ?
C9 H9 0.9500 . ?
C9 C8 1.415(11) . ?
C35 C32 1.474(11) . ?
C35 C36 1.386(12) . ?
C35 C40 1.383(12) . ?
C32 C33 1.397(13) . ?
C38 C37 1.388(12) . ?
C49 H49 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.399(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(12) . ?
C61 C62 1.498(13) . ?
C40 H40 0.9500 . ?
C37 H37 0.9500 . ?
C4 H4 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.383(12) . ?
C47 H47 0.9500 . ?
C47 C42 1.391(12) . ?
N3 C63 1.467(15) . ?
N3 C65 1.345(14) . ?
N3 C64 1.463(13) . ?
C6 H6 0.9500 . ?
C22 H22 0.9500 . ?
C30 H30 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C33 H33 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C17 H17 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C65 C66 1.499(17) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.547(18) . ?
N1 C58 1.449(16) . ?
N1 C55 1.207(18) . ?
N1 C57 1.517(18) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N4 C67 1.34(3) . ?
N4 C68 1.42(4) . ?
N4 C69 1.34(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O12 C69 1.24(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C70 H70A 0.9796 . ?
C70 H70B 0.9801 . ?
C70 H70C 0.9799 . ?
C70 C69 1.53(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N4A C68A 1.53(7) . ?
N4A C67A 1.40(5) . ?
N4A C69A 1.27(5) . ?
C68A H68D 0.9801 . ?
C68A H68E 0.9799 . ?
C68A H68F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C69A C70A 1.52(3) . ?
C69A O12A 1.25(3) . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 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
O4 Pb1 O6 124.92(19) . 2_666 ?
O4 Pb1 O3 51.65(18) . . ?
O4 Pb1 O9 84.3(2) . . ?
O1 Pb1 O6 88.7(2) 2_567 2_666 ?
O1 Pb1 O4 77.93(19) 2_567 . ?
O1 Pb1 O3 79.0(2) 2_567 . ?
O1 Pb1 O9 153.6(2) 2_567 . ?
O5 Pb1 O6 50.69(19) 2_666 2_666 ?
O5 Pb1 O4 74.39(19) 2_666 . ?
O5 Pb1 O1 81.1(2) 2_666 2_567 ?
O5 Pb1 O3 125.14(18) 2_666 . ?
O5 Pb1 O9 75.3(2) 2_666 . ?
O3 Pb1 O6 167.6(2) . 2_666 ?
O9 Pb1 O6 85.5(2) . 2_666 ?
O9 Pb1 O3 105.1(2) . . ?
O4 Pb2 O7 129.26(17) . 2_677 ?
O4 Pb2 O7 143.53(17) . 1_444 ?
O4 Pb2 C54 106.1(2) . 2_677 ?
O7 Pb2 O7 65.69(19) 2_677 1_444 ?
O7 Pb2 C54 25.4(2) 2_677 2_677 ?
O7 Pb2 C54 90.6(2) 1_444 2_677 ?
O2 Pb2 O4 73.51(19) 2_567 . ?
O2 Pb2 O7 78.94(19) 2_567 2_677 ?
O2 Pb2 O7 78.8(2) 2_567 1_444 ?
O2 Pb2 O8 80.1(2) 2_567 2_677 ?
O2 Pb2 C54 78.0(2) 2_567 2_677 ?
O8 Pb2 O4 81.69(18) 2_677 . ?
O8 Pb2 O7 116.58(18) 2_677 1_444 ?
O8 Pb2 O7 51.79(18) 2_677 2_677 ?
O8 Pb2 C54 26.4(2) 2_677 2_677 ?
C41 O6 Pb1 83.8(5) . 2_666 ?
Pb1 O4 Pb2 101.10(18) . . ?
C27 O4 Pb1 95.7(4) . . ?
C27 O4 Pb2 125.9(5) . . ?
C1 O1 Pb1 122.2(5) . 2_567 ?
Pb2 O7 Pb2 114.31(19) 2_677 1_666 ?
C54 O7 Pb2 156.6(6) . 1_666 ?
C54 O7 Pb2 85.9(5) . 2_677 ?
C41 O5 Pb1 100.5(5) . 2_666 ?
C1 O2 Pb2 113.4(5) . 2_567 ?
C27 O3 Pb1 92.6(5) . . ?
C54 O8 Pb2 99.1(5) . 2_677 ?
O4 C27 C24 119.8(7) . . ?
O3 C27 O4 120.0(7) . . ?
O3 C27 C24 120.2(8) . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.7(8) . . ?
C53 C52 H52 120.1 . . ?
C52 C51 C54 122.1(8) . . ?
C52 C51 C50 119.2(8) . . ?
C50 C51 C54 118.7(7) . . ?
C55 O9 Pb1 124.3(8) . . ?
O7 C54 Pb2 68.7(4) . 2_677 ?
O7 C54 O8 123.2(8) . . ?
O7 C54 C51 121.3(8) . . ?
O8 C54 Pb2 54.5(4) . 2_677 ?
O8 C54 C51 115.5(8) . . ?
C51 C54 Pb2 169.7(7) . 2_677 ?
H13A O13 H13B 104.5 . . ?
C25 C24 C27 121.7(8) . . ?
C25 C24 C23 120.0(8) . . ?
C23 C24 C27 118.2(7) . . ?
C52 C53 H53 119.3 . . ?
C48 C53 C52 121.5(7) . . ?
C48 C53 H53 119.3 . . ?
O1 C1 C2 121.1(7) . . ?
O2 C1 O1 121.1(8) . . ?
O2 C1 C2 117.7(8) . . ?
C61 N2 C59 119.7(8) . . ?
C61 N2 C60 122.9(9) . . ?
C59 N2 C60 117.2(8) . . ?
O6 C41 C38 118.2(7) . . ?
O5 C41 O6 123.0(8) . . ?
O5 C41 C38 118.8(7) . . ?
C12 C11 C14 119.9(7) . . ?
C12 C11 C10 116.7(8) . . ?
C10 C11 C14 122.7(7) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(8) . . ?
C26 C25 H25 119.9 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(7) . . ?
C13 C12 H12 118.9 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C15 122.0(8) . . ?
C15 C20 H20 119.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0(8) . . ?
C18 C19 H19 120.0 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C21 121.3(7) . . ?
C21 C26 H26 119.3 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(8) . . ?
C40 C39 H39 120.2 . . ?
C20 C15 C14 123.4(7) . . ?
C20 C15 C16 117.5(7) . . ?
C16 C15 C14 119.0(7) . . ?
C7 C2 C1 119.8(8) . . ?
C7 C2 C3 118.4(8) . . ?
C3 C2 C1 121.8(8) . . ?
C4 C5 C8 122.8(7) . . ?
C6 C5 C8 119.9(7) . . ?
C6 C5 C4 117.3(8) . . ?
C14 C28 C29 121.7(7) . . ?
C14 C28 C42 122.7(7) . . ?
C42 C28 C29 115.4(6) . . ?
C34 C29 C28 121.2(8) . . ?
C34 C29 C30 118.5(8) . . ?
C30 C29 C28 120.4(7) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0(7) . . ?
C49 C50 H50 120.0 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C8 121.3(8) . . ?
C8 C13 H13 119.4 . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(8) . . ?
C53 C48 C45 123.8(7) . . ?
C53 C48 C49 117.8(7) . . ?
C49 C48 C45 118.4(7) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(8) . . ?
C6 C7 H7 119.3 . . ?
C29 C34 H34 119.5 . . ?
C29 C34 C33 121.0(8) . . ?
C33 C34 H34 119.5 . . ?
C26 C21 C18 122.0(7) . . ?
C26 C21 C22 117.3(7) . . ?
C22 C21 C18 120.6(7) . . ?
C19 C18 C21 121.4(7) . . ?
C17 C18 C19 118.8(7) . . ?
C17 C18 C21 119.9(7) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C47 C46 C45 119.4(8) . . ?
C11 C14 C15 113.1(7) . . ?
C28 C14 C11 124.0(7) . . ?
C28 C14 C15 122.9(8) . . ?
C46 C45 C48 120.3(8) . . ?
C44 C45 C48 120.9(7) . . ?
C44 C45 C46 118.7(8) . . ?
C45 C44 H44 119.4 . . ?
C45 C44 C43 121.2(7) . . ?
C43 C44 H44 119.4 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.5(8) . . ?
C9 C10 H10 119.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(8) . . ?
C4 C3 H3 119.8 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0(8) . . ?
C8 C9 H9 120.0 . . ?
C36 C35 C32 120.6(8) . . ?
C40 C35 C32 121.4(8) . . ?
C40 C35 C36 118.1(8) . . ?
C31 C32 C35 120.9(8) . . ?
C31 C32 C33 117.2(8) . . ?
C33 C32 C35 121.8(8) . . ?
C39 C38 C41 121.6(8) . . ?
C39 C38 C37 120.4(9) . . ?
C37 C38 C41 118.0(8) . . ?
C50 C49 C48 121.7(8) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C42 120.2(8) . . ?
C42 C43 H43 119.9 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.3(8) . . ?
C17 C16 H16 118.9 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.9(8) . . ?
C37 C36 H36 119.1 . . ?
O10 C61 N2 122.0(9) . . ?
O10 C61 C62 119.4(9) . . ?
N2 C61 C62 118.6(9) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 C39 121.2(8) . . ?
C35 C40 H40 119.4 . . ?
C38 C37 C36 118.6(8) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C13 C8 C5 119.5(7) . . ?
C13 C8 C9 118.3(8) . . ?
C9 C8 C5 122.1(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.1(8) . . ?
C3 C4 H4 119.4 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.2(8) . . ?
C22 C23 H23 120.4 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C42 121.1(8) . . ?
C42 C47 H47 119.4 . . ?
C65 N3 C63 122.2(9) . . ?
C65 N3 C64 123.5(10) . . ?
C64 N3 C63 113.9(10) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(8) . . ?
C7 C6 H6 119.4 . . ?
C43 C42 C28 118.7(7) . . ?
C47 C42 C28 122.4(7) . . ?
C47 C42 C43 118.9(8) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(9) . . ?
C23 C22 H22 119.1 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(8) . . ?
C31 C30 H30 119.6 . . ?
N2 C59 H59A 109.5 . . ?
N2 C59 H59B 109.5 . . ?
N2 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.6(8) . . ?
C32 C33 H33 119.7 . . ?
N3 C63 H63A 109.5 . . ?
N3 C63 H63B 109.5 . . ?
N3 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N2 C60 H60A 109.5 . . ?
N2 C60 H60B 109.5 . . ?
N2 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(7) . . ?
C16 C17 H17 120.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O11 C65 N3 120.6(11) . . ?
O11 C65 C66 119.7(11) . . ?
N3 C65 C66 119.7(9) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
C58 N1 C57 118.9(12) . . ?
C55 N1 C58 123.8(14) . . ?
C55 N1 C57 117.3(15) . . ?
N1 C58 H58A 109.5 . . ?
N1 C58 H58B 109.5 . . ?
N1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O9 C55 C56 119.0(13) . . ?
N1 C55 O9 117.2(15) . . ?
N1 C55 C56 123.6(15) . . ?
C67 N4 C68 108(2) . . ?
C69 N4 C67 131(3) . . ?
C69 N4 C68 120(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N3 C64 H64A 109.5 . . ?
N3 C64 H64B 109.5 . . ?
N3 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C57 H57A 109.5 . . ?
N1 C57 H57B 109.5 . . ?
N1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C70 H70A 112.7 . . ?
C69 C70 H70B 106.8 . . ?
C69 C70 H70C 108.8 . . ?
N4 C67 H67A 109.5 . . ?
N4 C67 H67B 109.5 . . ?
N4 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N4 C68 H68A 109.5 . . ?
N4 C68 H68B 109.5 . . ?
N4 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N4 C69 C70 117(3) . . ?
O12 C69 N4 124(2) . . ?
O12 C69 C70 119(3) . . ?
C67A N4A C68A 122(3) . . ?
C69A N4A C68A 105(3) . . ?
C69A N4A C67A 132(4) . . ?
N4A C68A H68D 104.7 . . ?
N4A C68A H68E 118.2 . . ?
N4A C68A H68F 105.3 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
N4A C67A H67D 109.5 . . ?
N4A C67A H67E 109.5 . . ?
N4A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
N4A C69A C70A 125(3) . . ?
O12A C69A N4A 130(3) . . ?
O12A C69A C70A 105(2) . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 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
Pb1 O6 C41 O5 13.7(8) 2_666 . . . ?
Pb1 O6 C41 C38 -164.6(7) 2_666 . . . ?
Pb1 O4 C27 O3 -3.1(8) . . . . ?
Pb1 O4 C27 C24 178.3(6) . . . . ?
Pb1 O1 C1 O2 -89.6(9) 2_567 . . . ?
Pb1 O1 C1 C2 92.2(8) 2_567 . . . ?
Pb1 O5 C41 O6 -16.0(9) 2_666 . . . ?
Pb1 O5 C41 C38 162.4(6) 2_666 . . . ?
Pb1 O3 C27 O4 3.0(7) . . . . ?
Pb1 O3 C27 C24 -178.5(7) . . . . ?
Pb1 O9 C55 C56 91.0(13) . . . . ?
Pb1 O9 C55 N1 -94.3(12) . . . . ?
Pb2 O4 C27 O3 104.9(7) . . . . ?
Pb2 O4 C27 C24 -73.6(8) . . . . ?
Pb2 O7 C54 Pb2 -151.1(14) 1_666 . . 2_677 ?
Pb2 O7 C54 O8 -152.4(10) 1_666 . . . ?
Pb2 O7 C54 O8 -1.3(8) 2_677 . . . ?
Pb2 O7 C54 C51 25.7(19) 1_666 . . . ?
Pb2 O7 C54 C51 176.8(8) 2_677 . . . ?
Pb2 O2 C1 O1 5.6(10) 2_567 . . . ?
Pb2 O2 C1 C2 -176.1(5) 2_567 . . . ?
Pb2 O8 C54 O7 1.5(10) 2_677 . . . ?
Pb2 O8 C54 C51 -176.7(6) 2_677 . . . ?
O6 C41 C38 C39 -12.8(12) . . . . ?
O6 C41 C38 C37 167.5(8) . . . . ?
O4 C27 C24 C25 -27.1(12) . . . . ?
O4 C27 C24 C23 155.8(8) . . . . ?
O1 C1 C2 C7 179.7(8) . . . . ?
O1 C1 C2 C3 0.6(13) . . . . ?
O5 C41 C38 C39 168.8(8) . . . . ?
O5 C41 C38 C37 -11.0(11) . . . . ?
O2 C1 C2 C7 1.4(12) . . . . ?
O2 C1 C2 C3 -177.7(8) . . . . ?
O3 C27 C24 C25 154.4(8) . . . . ?
O3 C27 C24 C23 -22.7(12) . . . . ?
C27 C24 C25 C26 -177.1(7) . . . . ?
C27 C24 C23 C22 -180.0(8) . . . . ?
C52 C51 C54 Pb2 173(3) . . . 2_677 ?
C52 C51 C54 O7 9.5(13) . . . . ?
C52 C51 C54 O8 -172.2(8) . . . . ?
C52 C51 C50 C49 -1.2(14) . . . . ?
C52 C53 C48 C45 177.3(8) . . . . ?
C52 C53 C48 C49 -2.7(13) . . . . ?
C51 C52 C53 C48 0.1(13) . . . . ?
C51 C50 C49 C48 -1.5(15) . . . . ?
C54 C51 C50 C49 176.6(8) . . . . ?
C24 C25 C26 C21 -1.4(12) . . . . ?
C24 C23 C22 C21 -4.3(15) . . . . ?
C53 C52 C51 C54 -175.9(8) . . . . ?
C53 C52 C51 C50 1.9(13) . . . . ?
C53 C48 C45 C46 35.9(12) . . . . ?
C53 C48 C45 C44 -146.1(9) . . . . ?
C53 C48 C49 C50 3.4(14) . . . . ?
C1 C2 C7 C6 -175.6(8) . . . . ?
C1 C2 C3 C4 175.6(8) . . . . ?
C41 C38 C37 C36 -179.1(7) . . . . ?
C11 C12 C13 C8 0.7(13) . . . . ?
C11 C10 C9 C8 0.8(13) . . . . ?
C25 C24 C23 C22 2.8(14) . . . . ?
C25 C26 C21 C18 -177.1(7) . . . . ?
C25 C26 C21 C22 0.0(12) . . . . ?
C12 C11 C14 C15 45.0(10) . . . . ?
C12 C11 C14 C28 -135.6(8) . . . . ?
C12 C11 C10 C9 -1.3(12) . . . . ?
C12 C13 C8 C5 175.0(8) . . . . ?
C12 C13 C8 C9 -1.2(13) . . . . ?
C20 C19 C18 C21 179.9(8) . . . . ?
C20 C19 C18 C17 -1.3(12) . . . . ?
C20 C15 C14 C11 -137.5(8) . . . . ?
C20 C15 C14 C28 43.2(12) . . . . ?
C20 C15 C16 C17 0.3(13) . . . . ?
C19 C20 C15 C14 -175.8(8) . . . . ?
C19 C20 C15 C16 1.3(12) . . . . ?
C19 C18 C17 C16 2.8(13) . . . . ?
C26 C21 C18 C19 -39.8(12) . . . . ?
C26 C21 C18 C17 141.4(8) . . . . ?
C26 C21 C22 C23 2.9(13) . . . . ?
C39 C38 C37 C36 1.2(12) . . . . ?
C15 C20 C19 C18 -0.8(13) . . . . ?
C15 C16 C17 C18 -2.3(14) . . . . ?
C2 C7 C6 C5 -0.2(14) . . . . ?
C2 C3 C4 C5 0.3(13) . . . . ?
C28 C29 C34 C33 177.9(8) . . . . ?
C28 C29 C30 C31 -178.0(7) . . . . ?
C29 C28 C14 C11 -169.2(7) . . . . ?
C29 C28 C14 C15 10.1(12) . . . . ?
C29 C28 C42 C43 43.3(10) . . . . ?
C29 C28 C42 C47 -136.8(8) . . . . ?
C29 C34 C33 C32 2.2(14) . . . . ?
C50 C51 C54 Pb2 -5(4) . . . 2_677 ?
C50 C51 C54 O7 -168.2(8) . . . . ?
C50 C51 C54 O8 10.1(12) . . . . ?
C31 C32 C33 C34 -1.0(13) . . . . ?
C48 C45 C44 C43 -173.6(8) . . . . ?
C7 C2 C3 C4 -3.5(13) . . . . ?
C34 C29 C30 C31 3.2(12) . . . . ?
C21 C18 C17 C16 -178.4(8) . . . . ?
C18 C21 C22 C23 -180.0(8) . . . . ?
C46 C45 C44 C43 4.5(12) . . . . ?
C46 C47 C42 C28 -174.2(7) . . . . ?
C46 C47 C42 C43 5.7(12) . . . . ?
C14 C11 C12 C13 -170.7(8) . . . . ?
C14 C11 C10 C9 169.7(8) . . . . ?
C14 C15 C16 C17 177.5(8) . . . . ?
C14 C28 C29 C34 -135.0(8) . . . . ?
C14 C28 C29 C30 46.3(11) . . . . ?
C14 C28 C42 C43 -132.7(8) . . . . ?
C14 C28 C42 C47 47.2(12) . . . . ?
C45 C48 C49 C50 -176.6(9) . . . . ?
C45 C46 C47 C42 -0.3(12) . . . . ?
C45 C44 C43 C42 0.9(12) . . . . ?
C44 C43 C42 C28 173.9(7) . . . . ?
C44 C43 C42 C47 -6.0(12) . . . . ?
C10 C11 C12 C13 0.6(12) . . . . ?
C10 C11 C14 C15 -125.7(8) . . . . ?
C10 C11 C14 C28 53.6(12) . . . . ?
C10 C9 C8 C5 -175.6(8) . . . . ?
C10 C9 C8 C13 0.5(13) . . . . ?
C3 C2 C7 C6 3.4(14) . . . . ?
C35 C32 C33 C34 179.1(8) . . . . ?
C35 C36 C37 C38 0.4(13) . . . . ?
C32 C31 C30 C29 -2.1(12) . . . . ?
C32 C35 C36 C37 176.2(8) . . . . ?
C32 C35 C40 C39 -175.1(8) . . . . ?
C38 C39 C40 C35 -2.6(13) . . . . ?
C49 C48 C45 C46 -144.1(8) . . . . ?
C49 C48 C45 C44 33.9(12) . . . . ?
C16 C15 C14 C11 45.5(10) . . . . ?
C16 C15 C14 C28 -133.8(9) . . . . ?
C36 C35 C32 C31 -40.3(12) . . . . ?
C36 C35 C32 C33 139.6(9) . . . . ?
C36 C35 C40 C39 4.0(13) . . . . ?
C40 C39 C38 C41 -179.8(8) . . . . ?
C40 C39 C38 C37 -0.1(13) . . . . ?
C40 C35 C32 C31 138.9(9) . . . . ?
C40 C35 C32 C33 -41.2(12) . . . . ?
C40 C35 C36 C37 -3.0(13) . . . . ?
C8 C5 C4 C3 -173.9(8) . . . . ?
C8 C5 C6 C7 173.9(8) . . . . ?
C4 C5 C8 C13 144.5(8) . . . . ?
C4 C5 C8 C9 -39.5(12) . . . . ?
C4 C5 C6 C7 -2.9(13) . . . . ?
C23 C24 C25 C26 0.0(13) . . . . ?
C47 C46 C45 C48 173.4(7) . . . . ?
C47 C46 C45 C44 -4.8(12) . . . . ?
C6 C5 C8 C13 -32.1(12) . . . . ?
C6 C5 C8 C9 143.9(8) . . . . ?
C6 C5 C4 C3 2.8(12) . . . . ?
C42 C28 C29 C34 49.0(10) . . . . ?
C42 C28 C29 C30 -129.8(8) . . . . ?
C42 C28 C14 C11 6.6(12) . . . . ?
C42 C28 C14 C15 -174.2(7) . . . . ?
C22 C21 C18 C19 143.2(9) . . . . ?
C22 C21 C18 C17 -35.6(12) . . . . ?
C30 C29 C34 C33 -3.3(12) . . . . ?
C30 C31 C32 C35 -179.1(7) . . . . ?
C30 C31 C32 C33 1.0(12) . . . . ?
C59 N2 C61 O10 1.5(13) . . . . ?
C59 N2 C61 C62 179.5(8) . . . . ?
C63 N3 C65 O11 1.9(15) . . . . ?
C63 N3 C65 C66 179.8(9) . . . . ?
C60 N2 C61 O10 176.9(8) . . . . ?
C60 N2 C61 C62 -5.1(13) . . . . ?
C58 N1 C55 O9 4(2) . . . . ?
C58 N1 C55 C56 178.2(11) . . . . ?
C64 N3 C65 O11 174.4(11) . . . . ?
C64 N3 C65 C66 -7.7(16) . . . . ?
C57 N1 C55 O9 -173.2(13) . . . . ?
C57 N1 C55 C56 1(2) . . . . ?
C67 N4 C69 O12 8(4) . . . . ?
C67 N4 C69 C70 -172(4) . . . . ?
C68 N4 C69 O12 -170(2) . . . . ?
C68 N4 C69 C70 10(4) . . . . ?
C68A N4A C69A C70A -173(4) . . . . ?
C68A N4A C69A O12A -3(6) . . . . ?
C67A N4A C69A C70A 17(6) . . . . ?
C67A N4A C69A O12A -173(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2337313'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2025-06-03 deposited with the CCDC.	2025-06-07 downloaded from the CCDC.
;
_audit_creation_date             2025-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C108 H66 Na1 O16 Pb2, (C2 H8 N), 5.5(C4 H9 N O)'
_chemical_formula_sum            'C132 H123.50 N6.50 Na O21.50 Pb2'
_chemical_formula_weight         2582.24
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   33.065(4)
_cell_length_b                   9.8681(12)
_cell_length_c                   41.786(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.575(4)
_cell_angle_gamma                90
_cell_volume                     13357(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0921 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.8183.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5232
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            211547
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.720
_diffrn_reflns_theta_min         2.773
_diffrn_ambient_temperature      297.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8681
_reflns_number_total             15400
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick 2014)'
_refine_diff_density_max         2.349
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         15400
_refine_ls_number_restraints     644
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0975P)²+25.4166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Shared sites
{O1A, O1}
3. Restrained distances
 C35-C36A = C36A-C37A = C37A-C38 = C38-C39A = C39A-C40A = C40A-C35
 1.39 with sigma of 0.02
 C8-C5 = C8A-C5A
 1.5 with sigma of 0.01
 C44-C43 = C44A-C43A = C45-C44 = C45A-C44A = C46-C45 = C46A-C45A = C47-C46 =
 C47A-C46A = C47-C42 = C47A-C42 = C43A-C42 = C43-C42
 1.39 with sigma of 0.01
 C27-C24
 1.5 with sigma of 0.01
 C8-C5A \\sim C8-C5
 with sigma of 0.01
 O1-C1A \\sim O1A-C1B \\sim O2A-C1A \\sim O2B-C1B
 with sigma of 0.01
 C14-C11 \\sim C14-C11A
 with sigma of 0.01
 O8-C54 \\sim O7-C54
 with sigma of 0.02
 C8-C5 \\sim C8A-C5A
 with sigma of 0.01
 C2-C1A \\sim C2A-C1B
 with sigma of 0.01
 C5-C13 \\sim C5A-C13A \\sim C5-C9 \\sim C5A-C9A
 with sigma of 0.02
4. Restrained planarity
 C35, C36A, C37A, C38, C39A, C40A
 with sigma of 0.01
 C2, C3A, C4A, C5, C7A, C6A, C1A
 with sigma of 0.01
 C42, C43, C44, C45, C46, C47
 with sigma of 0.01
 C2A, C3B, C4B, C5A, C7B, C6B, C1B
 with sigma of 0.01
 C42, C43A, C44A, C45A, C46A, C47A
 with sigma of 0.01
 C11, C10, C9, C8, C13, C12, C14, C5
 with sigma of 0.01
 C5, C4A, C3A, C2, C7A, C6A, C1A, C8
 with sigma of 0.01
 C11A, C10A, C9A, C8A, C13A, C12A, C14, C5A
 with sigma of 0.01
 C5A, C4B, C3B, C2A, C7B, C6B, C1B, C8A
 with sigma of 0.01
5. Rigid bond restraints
 C35, C36A, C37A, C38, C39A, C40A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
6. Uiso/Uaniso restraints and constraints
O1 \\sim O2A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
O1 \\sim O2A \\sim C1A \\sim O1A \\sim O2B \\sim C1B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C8 \\sim C9 \\sim C10 \\sim C12 \\sim C13 \\sim C8A \\sim C9A \\sim C10A \\sim
C11A \\sim C12A \\sim C13A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C2 \\sim C3A \\sim C4A \\sim C7A \\sim C6A \\sim C3B \\sim C4B \\sim C5A \\sim
C7B \\sim C6B \\sim C2A \\sim C5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(O2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C40A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1A) = Uanis(O1)
Uanis(C11) = Uanis(C11A)
Uanis(C43) = Uanis(C43A)
Uanis(C47) = Uanis(C47A)
Uanis(O7) = Uanis(O7A)
Uanis(C46) = Uanis(C46A)
7. Others
 Sof(O7A)=Sof(O8A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C48A)=Sof(C49A)=
 Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(C54A)=Sof(C43A)=Sof(H43A)=
 Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(C47A)=Sof(H47A)=Sof(C46A)=Sof(H46A)=1-FVAR(1)
 Sof(O7)=Sof(O8)=Sof(C45)=Sof(C44)=Sof(H44)=Sof(C43)=Sof(H43)=Sof(C47)=
 Sof(H47)=Sof(C46)=Sof(H46)=Sof(C53)=Sof(H53)=Sof(C48)=Sof(C49)=Sof(H49)=
 Sof(C50)=Sof(H50)=Sof(C51)=Sof(C52)=Sof(H52)=Sof(C54)=FVAR(1)
 Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=
 Sof(H39A)=1-FVAR(2)
 Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=FVAR(2)
 Sof(O1A)=Sof(O2B)=Sof(C1B)=Sof(C5A)=Sof(C4B)=Sof(H4B)=Sof(C3B)=Sof(H3B)=
 Sof(C2A)=Sof(C7B)=Sof(H7B)=Sof(C6B)=Sof(H6B)=Sof(C11A)=Sof(C10A)=Sof(H10A)=
 Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=1-FVAR(3)
 Sof(O1)=Sof(O2A)=Sof(C1A)=Sof(C5)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C2)=
 Sof(C7A)=Sof(H7A)=Sof(C6A)=Sof(H6A)=Sof(C11)=Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=
 Sof(C8)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=FVAR(3)
8.a Riding coordinates:
 O4(H4)
8.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C3A(H3A), C7A(H7A), C6A(H6A), C10(H10), C9(H9), C13(H13), C12(H12),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39),
 C40(H40), C44(H44), C43(H43), C47(H47), C46(H46), C52A(H52A), C53A(H53A),
 C49A(H49A), C50A(H50A), C53(H53), C49(H49), C50(H50), C52(H52), C37A(H37A),
 C36A(H36A), C40A(H40A), C43A(H43A), C44A(H44A), C47A(H47A), C46A(H46A),
 C39A(H39A), C4B(H4B), C3B(H3B), C7B(H7B), C6B(H6B), C10A(H10A), C9A(H9A),
 C13A(H13A), C12A(H12A)
8.c Fitted hexagon refined as free rotating group:
 C5(C4A,C3A,C2,C7A,C6A), C11(C10,C9,C8,C13,C12), C45(C44,C43,C42,C47,C46),
 C52A(C53A,C48A,C49A,C50A,C51A), C53(C48,C49,C50,C51,C52), C5A(C4B,C3B,C2A,C7B,
 C6B), C11A(C10A,C9A,C8A,C13A,C12A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.02721(2) 0.18024(3) -0.02044(2) 0.07663(13) Uani 1 1 d . . . . .
Na1 Na 0.000000 0.500000 0.000000 0.0765(9) Uani 1 2 d S T P A .
O1 O 0.06424(14) 0.3937(5) 0.00151(11) 0.0857(12) Uani 0.588(10) 1 d D U . A 1
O2A O 0.0897(4) 0.1920(10) 0.0234(3) 0.119(3) Uani 0.588(10) 1 d D U . A 1
O3 O 0.1306(3) 0.7549(16) 0.4161(2) 0.218(5) Uani 1 1 d . . . . .
O4 O 0.0761(2) 0.7495(10) 0.37734(16) 0.140(2) Uani 1 1 d . . . . .
H4 H 0.064359 0.743731 0.392776 0.210 Uiso 1 1 d R . . . .
O5 O 0.48665(15) 1.1318(6) 0.44753(10) 0.0916(14) Uani 1 1 d . . . . .
O6 O 0.53297(18) 1.2054(7) 0.42144(12) 0.116(2) Uani 1 1 d . . . . .
O7 O 0.4850(15) 0.776(3) 0.0125(5) 0.082(4) Uani 0.576(7) 1 d D . . B 1
O7A O 0.489(2) 0.801(4) 0.0195(8) 0.082(4) Uani 0.424(7) 1 d . . . B 2
O8 O 0.5096(4) 0.5814(12) 0.0362(3) 0.122(4) Uani 0.576(7) 1 d D . . B 1
O8A O 0.4543(4) 0.5967(10) 0.0038(3) 0.085(4) Uani 0.424(7) 1 d . . . B 2
C1A C 0.0938(3) 0.3223(9) 0.0189(2) 0.092(3) Uani 0.588(10) 1 d D U . A 1
C5 C 0.1769(2) 0.5239(10) 0.09576(17) 0.096(2) Uani 0.588(10) 1 d D U . A 1
C4A C 0.1520(3) 0.5996(8) 0.0715(3) 0.097(2) Uani 0.588(10) 1 d G U . A 1
H4A H 0.153312 0.693707 0.072056 0.116 Uiso 0.588(10) 1 calc R . . A 1
C3A C 0.1250(3) 0.5346(9) 0.0464(2) 0.090(2) Uani 0.588(10) 1 d G U . A 1
H3A H 0.108261 0.585252 0.030162 0.108 Uiso 0.588(10) 1 calc R . . A 1
C2 C 0.1230(2) 0.3939(10) 0.04556(17) 0.084(2) Uani 0.588(10) 1 d DG U . A 1
C7A C 0.1479(3) 0.3182(8) 0.0698(2) 0.099(3) Uani 0.588(10) 1 d G U . A 1
H7A H 0.146590 0.224080 0.069260 0.119 Uiso 0.588(10) 1 calc R . . A 1
C6A C 0.1749(3) 0.3832(10) 0.0949(2) 0.101(3) Uani 0.588(10) 1 d G U . A 1
H6A H 0.191643 0.332532 0.111154 0.121 Uiso 0.588(10) 1 calc R . . A 1
C11 C 0.25416(17) 0.7198(15) 0.1778(2) 0.0793(16) Uani 0.588(10) 1 d D . . A 1
C10 C 0.2392(3) 0.5894(15) 0.18033(18) 0.083(2) Uani 0.588(10) 1 d G U . A 1
H10 H 0.245670 0.543074 0.200076 0.099 Uiso 0.588(10) 1 calc R . . A 1
C9 C 0.2147(3) 0.5282(11) 0.1533(2) 0.088(2) Uani 0.588(10) 1 d DG U . A 1
H9 H 0.204662 0.440928 0.154963 0.105 Uiso 0.588(10) 1 calc R . . A 1
C8 C 0.2050(2) 0.5974(9) 0.12378(17) 0.088(2) Uani 0.588(10) 1 d DG U . A 1
C13 C 0.2200(3) 0.7279(11) 0.1213(2) 0.090(3) Uani 0.588(10) 1 d DG U . A 1
H13 H 0.213507 0.774195 0.101536 0.108 Uiso 0.588(10) 1 calc R . . A 1
C12 C 0.2445(3) 0.7891(12) 0.1483(3) 0.087(3) Uani 0.588(10) 1 d G U . A 1
H12 H 0.254515 0.876344 0.146649 0.104 Uiso 0.588(10) 1 calc R . . A 1
C14 C 0.28044(17) 0.7749(7) 0.20928(15) 0.0728(16) Uani 1 1 d D . . . .
C15 C 0.25753(19) 0.7816(7) 0.23659(15) 0.0712(16) Uani 1 1 d . . . . .
C16 C 0.2196(2) 0.8462(7) 0.23235(17) 0.085(2) Uani 1 1 d . . . . .
H16 H 0.209069 0.889424 0.212656 0.102 Uiso 1 1 calc R . . . .
C17 C 0.1971(2) 0.8475(8) 0.25699(18) 0.087(2) Uani 1 1 d . . . . .
H17 H 0.171764 0.891587 0.253449 0.105 Uiso 1 1 calc R . . . .
C18 C 0.2113(2) 0.7857(8) 0.28635(17) 0.0827(19) Uani 1 1 d . . . . .
C19 C 0.2498(2) 0.7203(8) 0.29101(17) 0.087(2) Uani 1 1 d . . . . .
H19 H 0.260379 0.676526 0.310628 0.105 Uiso 1 1 calc R . . . .
C20 C 0.2717(2) 0.7215(8) 0.26651(16) 0.0808(18) Uani 1 1 d . . . . .
H20 H 0.297464 0.679722 0.270213 0.097 Uiso 1 1 calc R . . . .
C21 C 0.1855(3) 0.7819(8) 0.3123(2) 0.091(2) Uani 1 1 d . . . . .
C22 C 0.1442(3) 0.7841(9) 0.3046(2) 0.100(2) Uani 1 1 d . . . . .
H22 H 0.130829 0.789459 0.282879 0.120 Uiso 1 1 calc R . . . .
C23 C 0.1208(3) 0.7782(8) 0.3297(2) 0.097(2) Uani 1 1 d . . . . .
H23 H 0.092088 0.781838 0.324276 0.116 Uiso 1 1 calc R . . . .
C24 C 0.1397(3) 0.7676(9) 0.3610(2) 0.096(2) Uani 1 1 d D . . . .
C25 C 0.1815(3) 0.7706(13) 0.3694(2) 0.130(3) Uani 1 1 d . . . . .
H25 H 0.194640 0.769301 0.391243 0.156 Uiso 1 1 calc R . . . .
C26 C 0.2041(3) 0.7755(12) 0.3456(2) 0.125(3) Uani 1 1 d . . . . .
H26 H 0.232750 0.774547 0.351486 0.150 Uiso 1 1 calc R . . . .
C27 C 0.1155(4) 0.7565(11) 0.3878(2) 0.118(3) Uani 1 1 d D . . . .
C28 C 0.31984(19) 0.8127(6) 0.21171(14) 0.0687(15) Uani 1 1 d . . . . .
C29 C 0.34531(17) 0.8671(7) 0.24273(13) 0.0695(15) Uani 1 1 d . . . . .
C30 C 0.3345(2) 0.9772(7) 0.25897(15) 0.0822(18) Uani 1 1 d . . . . .
H30 H 0.309870 1.021551 0.250534 0.099 Uiso 1 1 calc R . . . .
C31 C 0.3590(2) 1.0249(8) 0.28754(16) 0.089(2) Uani 1 1 d . . . . .
H31 H 0.350595 1.100664 0.297742 0.107 Uiso 1 1 calc R . . . .
C32 C 0.3950(2) 0.9630(8) 0.30089(15) 0.0839(19) Uani 1 1 d . . . . .
C33 C 0.4071(2) 0.8526(10) 0.2845(2) 0.114(3) Uani 1 1 d . . . . .
H33 H 0.431886 0.808712 0.292749 0.136 Uiso 1 1 calc R . . . .
C34 C 0.3822(2) 0.8081(9) 0.25587(18) 0.101(3) Uani 1 1 d . . . . .
H34 H 0.390961 0.734668 0.245078 0.121 Uiso 1 1 calc R . . . .
C35 C 0.4215(2) 1.0080(8) 0.33214(14) 0.087(2) Uani 1 1 d D U . . .
C36 C 0.4067(3) 1.0367(13) 0.3590(2) 0.117(4) Uani 0.846(7) 1 d . . . C .
H36 H 0.378476 1.028189 0.358315 0.141 Uiso 0.846(7) 1 calc R . . . .
C37 C 0.4322(3) 1.0787(12) 0.38793(18) 0.109(4) Uani 0.846(7) 1 d . . . C .
H37 H 0.420761 1.094294 0.406189 0.131 Uiso 0.846(7) 1 calc R . . C .
C38 C 0.4726(2) 1.0972(9) 0.39025(15) 0.0850(18) Uani 1 1 d D U . . .
C39 C 0.4892(3) 1.0616(14) 0.3635(2) 0.127(5) Uani 0.846(7) 1 d . . . C .
H39 H 0.517525 1.068453 0.365007 0.152 Uiso 0.846(7) 1 calc R . . . .
C40 C 0.4655(3) 1.0175(14) 0.3356(2) 0.128(5) Uani 0.846(7) 1 d . . . C .
H40 H 0.477734 0.992826 0.318254 0.154 Uiso 0.846(7) 1 calc R . . . .
C41 C 0.4985(2) 1.1493(8) 0.42153(15) 0.083(2) Uani 1 1 d . . . . .
C45 C 0.3868(3) 0.7605(11) 0.1351(2) 0.107(12) Uani 0.576(7) 1 d D U . B 1
C44 C 0.3891(3) 0.8826(9) 0.1520(2) 0.070(3) Uani 0.576(7) 1 d DG U . B 1
H44 H 0.405345 0.952785 0.146656 0.084 Uiso 0.576(7) 1 calc R . . B 1
C43 C 0.3671(2) 0.8998(5) 0.17676(17) 0.067(2) Uani 0.576(7) 1 d DG U . B 1
H43 H 0.368652 0.981572 0.188025 0.080 Uiso 0.576(7) 1 calc R . . B 1
C42 C 0.34288(15) 0.7950(5) 0.18471(12) 0.0726(16) Uani 1 1 d DG . . . .
C47 C 0.3406(2) 0.6728(5) 0.16788(19) 0.071(2) Uani 0.576(7) 1 d DG U . B 1
H47 H 0.324375 0.602622 0.173199 0.085 Uiso 0.576(7) 1 calc R . . B 1
C46 C 0.3626(3) 0.6556(8) 0.1431(2) 0.070(2) Uani 0.576(7) 1 d DG U . B 1
H46 H 0.361067 0.573833 0.131830 0.085 Uiso 0.576(7) 1 calc R . . B 1
C52A C 0.4156(4) 0.6188(10) 0.0570(3) 0.083(3) Uani 0.424(7) 1 d . U . B 2
H52A H 0.413073 0.537974 0.045278 0.100 Uiso 0.424(7) 1 calc R . . B 2
C53A C 0.3971(4) 0.6325(11) 0.0838(3) 0.083(3) Uani 0.424(7) 1 d G U . B 2
H53A H 0.382112 0.560916 0.090135 0.099 Uiso 0.424(7) 1 calc R . . B 2
C48A C 0.4009(5) 0.7533(14) 0.1013(3) 0.082(3) Uani 0.424(7) 1 d G U . B 2
C49A C 0.4232(5) 0.8603(11) 0.0919(4) 0.083(3) Uani 0.424(7) 1 d G U . B 2
H49A H 0.425745 0.941095 0.103600 0.099 Uiso 0.424(7) 1 calc R . . B 2
C50A C 0.4418(4) 0.8466(11) 0.0650(4) 0.083(3) Uani 0.424(7) 1 d G U . B 2
H50A H 0.456706 0.918156 0.058745 0.100 Uiso 0.424(7) 1 calc R . . B 2
C51A C 0.4380(4) 0.7258(12) 0.0476(3) 0.083(3) Uani 0.424(7) 1 d G U . B 2
C53 C 0.4386(3) 0.6263(8) 0.10906(19) 0.104(5) Uani 0.576(7) 1 d . . . B 1
H53 H 0.438247 0.558193 0.124375 0.125 Uiso 0.576(7) 1 calc R . . B 1
C48 C 0.4170(3) 0.7460(9) 0.1108(2) 0.082(4) Uani 0.576(7) 1 d G . . B 1
C49 C 0.4175(3) 0.8478(8) 0.0879(2) 0.102(6) Uani 0.576(7) 1 d G . . B 1
H49 H 0.403022 0.927846 0.089094 0.123 Uiso 0.576(7) 1 calc R . . B 1
C50 C 0.4397(4) 0.8301(8) 0.0633(2) 0.109(6) Uani 0.576(7) 1 d G . . B 1
H50 H 0.440079 0.898224 0.047984 0.130 Uiso 0.576(7) 1 calc R . . B 1
C51 C 0.4614(3) 0.7105(9) 0.06155(18) 0.079(3) Uani 0.576(7) 1 d G . . B 1
C52 C 0.4608(3) 0.6086(8) 0.0844(2) 0.114(6) Uani 0.576(7) 1 d G . . B 1
H52 H 0.475305 0.528571 0.083264 0.137 Uiso 0.576(7) 1 calc R . . B 1
C54 C 0.4872(7) 0.6893(13) 0.0358(3) 0.098(5) Uani 0.576(7) 1 d D . . B 1
C54A C 0.4597(6) 0.7004(16) 0.0203(3) 0.069(4) Uani 0.424(7) 1 d . . . B 2
C37A C 0.4585(7) 0.966(2) 0.3870(8) 0.078(6) Uani 0.154(7) 1 d D U . C 2
H37A H 0.465982 0.906036 0.404409 0.094 Uiso 0.154(7) 1 calc R . . C 2
C36A C 0.4332(7) 0.921(3) 0.3585(5) 0.085(6) Uani 0.154(7) 1 d D U . C 2
H36A H 0.424077 0.831633 0.356885 0.102 Uiso 0.154(7) 1 calc R . . C 2
C40A C 0.4360(8) 1.141(2) 0.3356(9) 0.094(7) Uani 0.154(7) 1 d D U . C 2
H40A H 0.428371 1.200786 0.318255 0.113 Uiso 0.154(7) 1 calc R . . C 2
C43A C 0.3541(3) 0.9084(12) 0.1687(3) 0.067(2) Uani 0.424(7) 1 d D U . B 2
H43A H 0.347093 0.994322 0.174951 0.080 Uiso 0.424(7) 1 calc R . . B 2
C44A C 0.3755(4) 0.8954(16) 0.1438(3) 0.079(5) Uani 0.424(7) 1 d D U . B 2
H44A H 0.382546 0.973055 0.133620 0.094 Uiso 0.424(7) 1 calc R . . B 2
C45A C 0.3869(4) 0.7687(15) 0.1334(3) 0.061(8) Uani 0.424(7) 1 d D U . B 2
C47A C 0.3541(4) 0.6686(11) 0.1744(3) 0.071(2) Uani 0.424(7) 1 d D U . B 2
H47A H 0.346777 0.591198 0.184664 0.085 Uiso 0.424(7) 1 calc R . . B 2
C46A C 0.3756(4) 0.6548(16) 0.1496(3) 0.070(2) Uani 0.424(7) 1 d D U . B 2
H46A H 0.382655 0.568736 0.143495 0.085 Uiso 0.424(7) 1 calc R . . B 2
C39A C 0.4614(9) 1.187(3) 0.3642(6) 0.090(7) Uani 0.154(7) 1 d D U . C 2
H39A H 0.470712 1.275855 0.365929 0.108 Uiso 0.154(7) 1 calc R . . C 2
O1A O 0.06424(14) 0.3937(5) 0.00151(11) 0.0857(12) Uani 0.412(10) 1 d D U . A 2
O2B O 0.1073(5) 0.2302(16) 0.0054(4) 0.119(3) Uani 0.412(10) 1 d D U . A 2
C1B C 0.1037(3) 0.3636(15) 0.0075(4) 0.111(3) Uani 0.412(10) 1 d D U . A 2
C5A C 0.1821(3) 0.5496(13) 0.0901(2) 0.087(3) Uani 0.412(10) 1 d D U . A 2
C4B C 0.1513(5) 0.6254(11) 0.0704(3) 0.097(3) Uani 0.412(10) 1 d G U . A 2
H4B H 0.147753 0.716089 0.075245 0.116 Uiso 0.412(10) 1 calc R . . A 2
C3B C 0.1258(4) 0.5656(13) 0.0437(3) 0.095(3) Uani 0.412(10) 1 d G U . A 2
H3B H 0.105261 0.616298 0.030522 0.113 Uiso 0.412(10) 1 calc R . . A 2
C2A C 0.1312(3) 0.4300(13) 0.0365(2) 0.087(3) Uani 0.412(10) 1 d DG U . A 2
C7B C 0.1619(4) 0.3542(11) 0.0561(3) 0.093(3) Uani 0.412(10) 1 d G U . A 2
H7B H 0.165478 0.263467 0.051301 0.111 Uiso 0.412(10) 1 calc R . . A 2
C6B C 0.1874(3) 0.4140(14) 0.0829(3) 0.095(3) Uani 0.412(10) 1 d G U . A 2
H6B H 0.207971 0.363256 0.096023 0.114 Uiso 0.412(10) 1 calc R . . A 2
C11A C 0.2554(3) 0.719(2) 0.1775(3) 0.0793(16) Uani 0.412(10) 1 d D U . A 2
C10A C 0.2324(5) 0.602(2) 0.1781(2) 0.083(3) Uani 0.412(10) 1 d G U . A 2
H10A H 0.232440 0.557710 0.197771 0.100 Uiso 0.412(10) 1 calc R . . A 2
C9A C 0.2092(5) 0.5498(16) 0.1492(3) 0.090(3) Uani 0.412(10) 1 d DG U . A 2
H9A H 0.193805 0.471221 0.149584 0.108 Uiso 0.412(10) 1 calc R . . A 2
C8A C 0.2091(3) 0.6155(13) 0.1198(2) 0.088(3) Uani 0.412(10) 1 d DG U . A 2
C13A C 0.2321(4) 0.7330(17) 0.1192(3) 0.090(3) Uani 0.412(10) 1 d DG U . A 2
H13A H 0.232036 0.776966 0.099476 0.108 Uiso 0.412(10) 1 calc R . . A 2
C12A C 0.2553(4) 0.7848(18) 0.1480(4) 0.088(3) Uani 0.412(10) 1 d G U . A 2
H12A H 0.270672 0.863457 0.147663 0.106 Uiso 0.412(10) 1 calc R . . 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
Pb1 Na1 3.4356(4) . ?
Pb1 O1 2.515(5) . ?
Pb1 O2A 2.474(10) . ?
Pb1 O5 2.512(5) 8_465 ?
Pb1 O6 2.719(5) 8_465 ?
Pb1 O7 2.35(4) 3_445 ?
Pb1 O7A 2.57(5) 3_445 ?
Pb1 O8 2.730(9) 3_445 ?
Pb1 C1A 2.840(10) . ?
Pb1 O1A 2.515(5) . ?
Pb1 O2B 2.697(15) . ?
Na1 O1 2.359(5) . ?
Na1 O1 2.359(5) 5_565 ?
Na1 O5 2.511(5) 8_465 ?
Na1 O5 2.511(5) 4_545 ?
Na1 O7 2.35(3) 3_445 ?
Na1 O7 2.35(3) 7_565 ?
Na1 O7A 2.18(4) 7_565 ?
Na1 O7A 2.18(4) 3_445 ?
Na1 O1A 2.359(5) . ?
O1 C1A 1.302(8) . ?
O2A C1A 1.310(8) . ?
O3 C27 1.188(12) . ?
O4 H4 0.8198 . ?
O4 C27 1.289(12) . ?
O5 C41 1.239(7) . ?
O6 C41 1.268(8) . ?
O7 C54 1.29(2) . ?
O7A C54A 1.40(5) . ?
O8 C54 1.295(17) . ?
O8A C54A 1.228(18) . ?
C1A C2 1.496(10) . ?
C5 C4A 1.3900 . ?
C5 C6A 1.3900 . ?
C5 C8 1.524(5) . ?
C4A H4A 0.9300 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C2 1.3900 . ?
C2 C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C6A 1.3900 . ?
C6A H6A 0.9300 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C11 C14 1.523(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C14 C15 1.492(8) . ?
C14 C28 1.339(8) . ?
C14 C11A 1.520(8) . ?
C15 C16 1.386(10) . ?
C15 C20 1.378(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(10) . ?
C18 C19 1.408(11) . ?
C18 C21 1.509(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.338(11) . ?
C21 C26 1.402(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.425(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.336(11) . ?
C24 C25 1.356(12) . ?
C24 C27 1.505(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(11) . ?
C26 H26 0.9300 . ?
C28 C29 1.496(8) . ?
C28 C42 1.493(7) . ?
C29 C30 1.366(9) . ?
C29 C34 1.364(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.355(10) . ?
C32 C33 1.388(10) . ?
C32 C35 1.488(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.345(10) . ?
C35 C40 1.435(11) . ?
C35 C36A 1.388(19) . ?
C35 C40A 1.393(19) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.333(10) . ?
C38 C39 1.383(10) . ?
C38 C41 1.502(9) . ?
C38 C37A 1.375(19) . ?
C38 C39A 1.393(19) . ?
C39 H39 0.9300 . ?
C39 C40 1.341(11) . ?
C40 H40 0.9300 . ?
C45 C44 1.3900 . ?
C45 C46 1.3900 . ?
C45 C48 1.566(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C42 1.3900 . ?
C42 C47 1.3900 . ?
C42 C43A 1.392(9) . ?
C42 C47A 1.392(9) . ?
C47 H47 0.9300 . ?
C47 C46 1.3900 . ?
C46 H46 0.9300 . ?
C52A H52A 0.9300 . ?
C52A C53A 1.3900 . ?
C52A C51A 1.3900 . ?
C53A H53A 0.9300 . ?
C53A C48A 1.3900 . ?
C48A C49A 1.3900 . ?
C48A C45A 1.512(15) . ?
C49A H49A 0.9300 . ?
C49A C50A 1.3900 . ?
C50A H50A 0.9300 . ?
C50A C51A 1.3900 . ?
C51A C54A 1.484(17) . ?
C53 H53 0.9300 . ?
C53 C48 1.3900 . ?
C53 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 C54 1.517(16) . ?
C52 H52 0.9300 . ?
C37A H37A 0.9300 . ?
C37A C36A 1.385(19) . ?
C36A H36A 0.9300 . ?
C40A H40A 0.9300 . ?
C40A C39A 1.39(2) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.374(9) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.400(9) . ?
C45A C46A 1.401(9) . ?
C47A H47A 0.9300 . ?
C47A C46A 1.378(9) . ?
C46A H46A 0.9300 . ?
C39A H39A 0.9300 . ?
O1A C1B 1.313(9) . ?
O2B C1B 1.327(9) . ?
C1B C2A 1.508(11) . ?
C5A C4B 1.3900 . ?
C5A C6B 1.3900 . ?
C5A C8A 1.522(6) . ?
C4B H4B 0.9300 . ?
C4B C3B 1.3900 . ?
C3B H3B 0.9300 . ?
C3B C2A 1.3900 . ?
C2A C7B 1.3900 . ?
C7B H7B 0.9300 . ?
C7B C6B 1.3900 . ?
C6B H6B 0.9300 . ?
C11A C10A 1.3900 . ?
C11A C12A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.3900 . ?
C8A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C12A 1.3900 . ?
C12A H12A 0.9300 . ?

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
O1 Pb1 Na1 43.35(11) . . ?
O1 Pb1 O5 75.20(17) . 8_465 ?
O1 Pb1 O6 82.06(18) . 8_465 ?
O1 Pb1 O7A 68.8(11) . 3_445 ?
O1 Pb1 O8 99.0(3) . 3_445 ?
O1 Pb1 C1A 27.29(16) . . ?
O2A Pb1 Na1 89.7(2) . . ?
O2A Pb1 O1 54.4(3) . . ?
O2A Pb1 O5 129.6(3) . 8_465 ?
O2A Pb1 O6 116.4(4) . 8_465 ?
O2A Pb1 O7A 86.6(13) . 3_445 ?
O2A Pb1 O8 70.5(4) . 3_445 ?
O2A Pb1 C1A 27.45(17) . . ?
O5 Pb1 Na1 46.82(11) 8_465 . ?
O5 Pb1 O6 48.95(15) 8_465 8_465 ?
O5 Pb1 O7A 74.1(11) 8_465 3_445 ?
O5 Pb1 O8 122.8(3) 8_465 3_445 ?
O5 Pb1 C1A 102.3(2) 8_465 . ?
O5 Pb1 O2B 117.1(4) 8_465 . ?
O6 Pb1 Na1 84.81(13) 8_465 . ?
O6 Pb1 O8 171.3(3) 8_465 3_445 ?
O6 Pb1 C1A 97.3(3) 8_465 . ?
O7 Pb1 Na1 42.9(7) 3_445 . ?
O7 Pb1 O1 75.6(8) 3_445 . ?
O7 Pb1 O2A 93.1(9) 3_445 . ?
O7 Pb1 O5 72.4(8) 3_445 8_465 ?
O7 Pb1 O6 120.9(8) 3_445 8_465 ?
O7 Pb1 O7A 7(2) 3_445 3_445 ?
O7 Pb1 O8 51.7(8) 3_445 3_445 ?
O7 Pb1 C1A 86.8(9) 3_445 . ?
O7A Pb1 Na1 39.3(9) 3_445 . ?
O7A Pb1 O8 52.2(10) 3_445 3_445 ?
O7A Pb1 O2B 102.7(13) 3_445 . ?
O8 Pb1 Na1 90.0(2) 3_445 . ?
O8 Pb1 C1A 87.1(3) 3_445 . ?
C1A Pb1 Na1 67.30(17) . . ?
O1A Pb1 Na1 43.35(11) . . ?
O1A Pb1 O8 99.0(3) . 3_445 ?
O1A Pb1 O2B 48.2(3) . . ?
O2B Pb1 Na1 91.0(3) . . ?
O2B Pb1 O8 94.6(5) . 3_445 ?
Pb1 Na1 Pb1 180.0 . 5_565 ?
O1 Na1 Pb1 47.06(11) . . ?
O1 Na1 Pb1 132.94(11) 5_565 . ?
O1 Na1 Pb1 132.94(11) . 5_565 ?
O1 Na1 Pb1 47.06(11) 5_565 5_565 ?
O1 Na1 O1 180.0 . 5_565 ?
O1 Na1 O5 78.03(15) . 8_465 ?
O1 Na1 O5 101.97(15) . 4_545 ?
O1 Na1 O5 101.97(15) 5_565 8_465 ?
O1 Na1 O5 78.03(15) 5_565 4_545 ?
O1 Na1 O7 101.3(12) 5_565 3_445 ?
O1 Na1 O7 78.7(12) 5_565 7_565 ?
O1 Na1 O7 78.7(12) . 3_445 ?
O1 Na1 O7 101.3(12) . 7_565 ?
O5 Na1 Pb1 133.14(12) 4_545 . ?
O5 Na1 Pb1 46.86(12) 4_545 5_565 ?
O5 Na1 Pb1 46.86(12) 8_465 . ?
O5 Na1 Pb1 133.14(12) 8_465 5_565 ?
O5 Na1 O5 180.00(10) 4_545 8_465 ?
O7 Na1 Pb1 42.9(9) 7_565 5_565 ?
O7 Na1 Pb1 137.1(9) 7_565 . ?
O7 Na1 Pb1 42.9(9) 3_445 . ?
O7 Na1 Pb1 137.1(9) 3_445 5_565 ?
O7 Na1 O5 107.5(5) 3_445 4_545 ?
O7 Na1 O5 107.5(5) 7_565 8_465 ?
O7 Na1 O5 72.5(5) 3_445 8_465 ?
O7 Na1 O5 72.5(5) 7_565 4_545 ?
O7 Na1 O7 180(2) 7_565 3_445 ?
O7A Na1 Pb1 48.4(13) 3_445 . ?
O7A Na1 Pb1 131.6(13) 7_565 . ?
O7A Na1 O1A 78.5(19) 3_445 . ?
O7A Na1 O1A 101.5(19) 7_565 . ?
O1A Na1 Pb1 47.06(11) . . ?
Na1 O1 Pb1 89.59(15) . . ?
C1A O1 Pb1 90.4(5) . . ?
C1A O1 Na1 145.8(6) . . ?
C1A O2A Pb1 92.0(7) . . ?
C27 O4 H4 110.1 . . ?
Na1 O5 Pb1 86.32(13) 4 8_566 ?
C41 O5 Pb1 97.8(4) . 8_566 ?
C41 O5 Na1 143.8(5) . 4 ?
C41 O6 Pb1 87.4(4) . 8_566 ?
Pb1 O7 Na1 94.1(13) 3 3 ?
C54 O7 Pb1 103(2) . 3 ?
C54 O7 Na1 144.4(15) . 3 ?
Na1 O7A Pb1 92.3(18) 3 3 ?
C54 O8 Pb1 85.1(7) . 3 ?
O1 C1A Pb1 62.3(4) . . ?
O1 C1A O2A 121.5(9) . . ?
O1 C1A C2 117.3(7) . . ?
O2A C1A Pb1 60.5(6) . . ?
O2A C1A C2 115.3(8) . . ?
C2 C1A Pb1 166.7(4) . . ?
C4A C5 C6A 120.0 . . ?
C4A C5 C8 119.0(6) . . ?
C6A C5 C8 120.9(6) . . ?
C5 C4A H4A 120.0 . . ?
C5 C4A C3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2 C3A C4A 120.0 . . ?
C2 C3A H3A 120.0 . . ?
C3A C2 C1A 120.7(7) . . ?
C7A C2 C1A 119.3(7) . . ?
C7A C2 C3A 120.0 . . ?
C2 C7A H7A 120.0 . . ?
C2 C7A C6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C5 C6A H6A 120.0 . . ?
C7A C6A C5 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C14 114.6(10) . . ?
C12 C11 C14 125.4(10) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C5 116.3(5) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C5 123.7(5) . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C15 C14 C11 112.7(5) . . ?
C15 C14 C11A 114.4(8) . . ?
C28 C14 C11 122.9(6) . . ?
C28 C14 C15 124.4(5) . . ?
C28 C14 C11A 121.2(8) . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 C20 116.7(6) . . ?
C20 C15 C14 122.8(6) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(7) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(7) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 117.8(6) . . ?
C17 C18 C21 121.1(7) . . ?
C19 C18 C21 121.0(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 118.4 . . ?
C19 C20 C15 123.2(7) . . ?
C19 C20 H20 118.4 . . ?
C22 C21 C18 121.5(8) . . ?
C22 C21 C26 117.5(7) . . ?
C26 C21 C18 121.0(7) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(8) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(8) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 120.3(7) . . ?
C23 C24 C27 121.2(9) . . ?
C25 C24 C27 118.5(9) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(9) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 119.0 . . ?
C25 C26 C21 122.0(9) . . ?
C25 C26 H26 119.0 . . ?
O3 C27 O4 122.0(9) . . ?
O3 C27 C24 124.1(11) . . ?
O4 C27 C24 113.8(9) . . ?
C14 C28 C29 122.4(5) . . ?
C14 C28 C42 123.1(5) . . ?
C29 C28 C42 114.4(5) . . ?
C30 C29 C28 123.9(6) . . ?
C30 C29 C34 116.2(6) . . ?
C34 C29 C28 119.9(6) . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C31 122.3(6) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(7) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 117.9(6) . . ?
C31 C32 C35 122.8(7) . . ?
C33 C32 C35 119.4(7) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 118.6 . . ?
C33 C34 C29 122.9(7) . . ?
C33 C34 H34 118.6 . . ?
C36 C35 C32 123.1(7) . . ?
C36 C35 C40 115.8(6) . . ?
C36 C35 C36A 63.8(12) . . ?
C36 C35 C40A 83.7(13) . . ?
C40 C35 C32 121.0(6) . . ?
C36A C35 C32 122.2(15) . . ?
C36A C35 C40 81.1(12) . . ?
C36A C35 C40A 118(2) . . ?
C40A C35 C32 120.1(17) . . ?
C40A C35 C40 67.0(12) . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.9(8) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(7) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 117.3(7) . . ?
C37 C38 C41 119.9(6) . . ?
C37 C38 C37A 63.1(11) . . ?
C37 C38 C39A 85.6(13) . . ?
C39 C38 C41 122.7(6) . . ?
C39 C38 C37A 82.2(12) . . ?
C39 C38 C39A 67.5(12) . . ?
C37A C38 C41 122.1(14) . . ?
C37A C38 C39A 119(2) . . ?
C39A C38 C41 118.6(17) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 122.0(8) . . ?
C40 C39 H39 119.0 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.7(7) . . ?
C39 C40 H40 119.6 . . ?
O5 C41 O6 120.4(6) . . ?
O5 C41 C38 119.3(6) . . ?
O6 C41 C38 120.2(5) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C48 115.5(7) . . ?
C46 C45 C48 124.0(7) . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 C28 120.0(4) . . ?
C47 C42 C28 120.0(4) . . ?
C47 C42 C43 120.0 . . ?
C43A C42 C28 119.6(7) . . ?
C47A C42 C28 123.0(7) . . ?
C47A C42 C43A 117.3(10) . . ?
C42 C47 H47 120.0 . . ?
C42 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C48A C53A C52A 120.0 . . ?
C48A C53A H53A 120.0 . . ?
C53A C48A C49A 120.0 . . ?
C53A C48A C45A 122.8(10) . . ?
C49A C48A C45A 116.7(10) . . ?
C48A C49A H49A 120.0 . . ?
C48A C49A C50A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C52A C51A C54A 117.1(10) . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A C54A 122.7(10) . . ?
C48 C53 H53 120.0 . . ?
C48 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C48 C45 120.9(7) . . ?
C53 C48 C49 120.0 . . ?
C49 C48 C45 118.6(7) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 C54 121.6(8) . . ?
C52 C51 C54 118.4(8) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
O7 C54 O8 120(2) . . ?
O7 C54 C51 119(2) . . ?
O8 C54 C51 120.3(11) . . ?
O7A C54A C51A 110(2) . . ?
O8A C54A O7A 127(2) . . ?
O8A C54A C51A 122.3(15) . . ?
C38 C37A H37A 119.3 . . ?
C38 C37A C36A 121(3) . . ?
C36A C37A H37A 119.3 . . ?
C35 C36A C37A 121(3) . . ?
C35 C36A H36A 119.7 . . ?
C37A C36A H36A 119.7 . . ?
C35 C40A H40A 119.0 . . ?
C35 C40A C39A 122(3) . . ?
C39A C40A H40A 119.0 . . ?
C42 C43A H43A 119.5 . . ?
C44A C43A C42 121.0(12) . . ?
C44A C43A H43A 119.5 . . ?
C43A C44A H44A 119.0 . . ?
C43A C44A C45A 122.0(13) . . ?
C45A C44A H44A 119.0 . . ?
C44A C45A C48A 121.0(12) . . ?
C44A C45A C46A 116.8(12) . . ?
C46A C45A C48A 120.4(11) . . ?
C42 C47A H47A 119.0 . . ?
C46A C47A C42 122.0(12) . . ?
C46A C47A H47A 119.0 . . ?
C45A C46A H46A 119.6 . . ?
C47A C46A C45A 120.8(13) . . ?
C47A C46A H46A 119.6 . . ?
C38 C39A H39A 120.5 . . ?
C40A C39A C38 119(3) . . ?
C40A C39A H39A 120.5 . . ?
Na1 O1A Pb1 89.59(15) . . ?
C1B O1A Pb1 105.9(7) . . ?
C1B O1A Na1 164.0(7) . . ?
C1B O2B Pb1 96.6(9) . . ?
O1A C1B O2B 108.0(12) . . ?
O1A C1B C2A 118.1(9) . . ?
O2B C1B C2A 115.9(11) . . ?
C4B C5A C6B 120.0 . . ?
C4B C5A C8A 119.4(6) . . ?
C6B C5A C8A 120.6(6) . . ?
C5A C4B H4B 120.0 . . ?
C5A C4B C3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2A C3B C4B 120.0 . . ?
C2A C3B H3B 120.0 . . ?
C3B C2A C1B 120.6(9) . . ?
C3B C2A C7B 120.0 . . ?
C7B C2A C1B 119.4(9) . . ?
C2A C7B H7B 120.0 . . ?
C6B C7B C2A 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C5A C6B H6B 120.0 . . ?
C7B C6B C5A 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C10A C11A C14 119.4(14) . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A C14 120.6(14) . . ?
C11A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C8A C5A 114.8(6) . . ?
C13A C8A C5A 125.2(6) . . ?
C13A C8A C9A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?

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
Pb1 O1 C1A O2A -13.2(11) . . . . ?
Pb1 O1 C1A C2 -165.0(5) . . . . ?
Pb1 O2A C1A O1 13.4(11) . . . . ?
Pb1 O2A C1A C2 165.7(4) . . . . ?
Pb1 O5 C41 O6 25.2(9) 8_566 . . . ?
Pb1 O5 C41 C38 -157.9(6) 8_566 . . . ?
Pb1 O6 C41 O5 -22.9(8) 8_566 . . . ?
Pb1 O6 C41 C38 160.2(7) 8_566 . . . ?
Pb1 O7 C54 O8 0(3) 3 . . . ?
Pb1 O7 C54 C51 -176.1(12) 3 . . . ?
Pb1 O7A C54A O8A -6(4) 3 . . . ?
Pb1 O7A C54A C51A 167.2(11) 3 . . . ?
Pb1 O8 C54 O7 0(2) 3 . . . ?
Pb1 O8 C54 C51 176.1(14) 3 . . . ?
Pb1 C1A C2 C3A -101(3) . . . . ?
Pb1 C1A C2 C7A 78(3) . . . . ?
Pb1 O1A C1B O2B -11.3(13) . . . . ?
Pb1 O1A C1B C2A -145.3(8) . . . . ?
Pb1 O2B C1B O1A 10.2(12) . . . . ?
Pb1 O2B C1B C2A 145.4(5) . . . . ?
Na1 O1 C1A Pb1 89.8(8) . . . . ?
Na1 O1 C1A O2A 76.6(14) . . . . ?
Na1 O1 C1A C2 -75.1(11) . . . . ?
Na1 O5 C41 O6 -69.2(12) 4 . . . ?
Na1 O5 C41 C38 107.7(8) 4 . . . ?
Na1 O7 C54 O8 -116(4) 3 . . . ?
Na1 O7 C54 C51 67(6) 3 . . . ?
Na1 O7A C54A O8A 98(5) 3 . . . ?
Na1 O7A C54A C51A -89(4) 3 . . . ?
Na1 O1A C1B O2B 153(3) . . . . ?
Na1 O1A C1B C2A 19(4) . . . . ?
O1 C1A C2 C3A -15.9(8) . . . . ?
O1 C1A C2 C7A 163.5(8) . . . . ?
O2A C1A C2 C3A -169.4(10) . . . . ?
O2A C1A C2 C7A 10.0(10) . . . . ?
C1A C2 C7A C6A -179.44(19) . . . . ?
C5 C4A C3A C2 0.0 . . . . ?
C5 C8 C13 C12 178.2(2) . . . . ?
C4A C5 C6A C7A 0.0 . . . . ?
C4A C5 C8 C9 152.2(7) . . . . ?
C4A C5 C8 C13 -26.1(7) . . . . ?
C4A C3A C2 C1A 179.43(19) . . . . ?
C4A C3A C2 C7A 0.0 . . . . ?
C3A C2 C7A C6A 0.0 . . . . ?
C2 C7A C6A C5 0.0 . . . . ?
C6A C5 C4A C3A 0.0 . . . . ?
C6A C5 C8 C9 -25.3(7) . . . . ?
C6A C5 C8 C13 156.4(7) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C14 C15 C16 -52.2(10) . . . . ?
C11 C14 C15 C20 125.6(9) . . . . ?
C11 C14 C28 C29 179.8(9) . . . . ?
C11 C14 C28 C42 -4.8(12) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C14 C15 -60.0(7) . . . . ?
C10 C11 C14 C28 119.9(8) . . . . ?
C10 C9 C8 C5 -178.4(2) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C8 C5 C4A C3A -177.5(2) . . . . ?
C8 C5 C6A C7A 177.5(2) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C14 C15 119.6(7) . . . . ?
C12 C11 C14 C28 -60.4(9) . . . . ?
C14 C11 C10 C9 179.7(2) . . . . ?
C14 C11 C12 C13 -179.6(3) . . . . ?
C14 C15 C16 C17 176.9(6) . . . . ?
C14 C15 C20 C19 -176.1(7) . . . . ?
C14 C28 C29 C30 -56.5(10) . . . . ?
C14 C28 C29 C34 125.3(8) . . . . ?
C14 C28 C42 C43 135.3(6) . . . . ?
C14 C28 C42 C47 -45.8(8) . . . . ?
C14 C28 C42 C43A 111.5(8) . . . . ?
C14 C28 C42 C47A -68.6(9) . . . . ?
C14 C11A C10A C9A 179.8(3) . . . . ?
C14 C11A C12A C13A -179.8(3) . . . . ?
C15 C14 C28 C29 -0.2(10) . . . . ?
C15 C14 C28 C42 175.2(6) . . . . ?
C15 C14 C11A C10A -46.8(9) . . . . ?
C15 C14 C11A C12A 133.0(9) . . . . ?
C15 C16 C17 C18 0.1(11) . . . . ?
C16 C15 C20 C19 1.8(11) . . . . ?
C16 C17 C18 C19 0.2(11) . . . . ?
C16 C17 C18 C21 -176.9(7) . . . . ?
C17 C18 C19 C20 0.5(11) . . . . ?
C17 C18 C21 C22 28.4(12) . . . . ?
C17 C18 C21 C26 -151.7(9) . . . . ?
C18 C19 C20 C15 -1.6(12) . . . . ?
C18 C21 C22 C23 179.0(7) . . . . ?
C18 C21 C26 C25 -179.3(10) . . . . ?
C19 C18 C21 C22 -148.6(8) . . . . ?
C19 C18 C21 C26 31.3(12) . . . . ?
C20 C15 C16 C17 -1.1(10) . . . . ?
C21 C18 C19 C20 177.6(7) . . . . ?
C21 C22 C23 C24 -1.4(13) . . . . ?
C22 C21 C26 C25 0.5(16) . . . . ?
C22 C23 C24 C25 4.0(14) . . . . ?
C22 C23 C24 C27 -177.9(8) . . . . ?
C23 C24 C25 C26 -4.3(17) . . . . ?
C23 C24 C27 O3 -175.3(13) . . . . ?
C23 C24 C27 O4 4.3(15) . . . . ?
C24 C25 C26 C21 2.0(19) . . . . ?
C25 C24 C27 O3 2.8(19) . . . . ?
C25 C24 C27 O4 -177.6(10) . . . . ?
C26 C21 C22 C23 -0.8(13) . . . . ?
C27 C24 C25 C26 177.5(11) . . . . ?
C28 C14 C15 C16 127.9(7) . . . . ?
C28 C14 C15 C20 -54.3(10) . . . . ?
C28 C14 C11A C10A 132.6(10) . . . . ?
C28 C14 C11A C12A -47.6(10) . . . . ?
C28 C29 C30 C31 -179.7(7) . . . . ?
C28 C29 C34 C33 -179.6(8) . . . . ?
C28 C42 C47 C46 -179.0(6) . . . . ?
C28 C42 C43A C44A 179.8(5) . . . . ?
C28 C42 C47A C46A -179.6(7) . . . . ?
C29 C28 C42 C43 -49.0(7) . . . . ?
C29 C28 C42 C47 130.0(6) . . . . ?
C29 C28 C42 C43A -72.8(8) . . . . ?
C29 C28 C42 C47A 107.1(7) . . . . ?
C29 C30 C31 C32 -0.5(12) . . . . ?
C30 C29 C34 C33 2.0(12) . . . . ?
C30 C31 C32 C33 1.8(12) . . . . ?
C30 C31 C32 C35 -177.9(7) . . . . ?
C31 C32 C33 C34 -1.2(13) . . . . ?
C31 C32 C35 C36 46.4(13) . . . . ?
C31 C32 C35 C40 -136.4(10) . . . . ?
C31 C32 C35 C36A 124.1(13) . . . . ?
C31 C32 C35 C40A -56.7(14) . . . . ?
C32 C33 C34 C29 -0.8(14) . . . . ?
C32 C35 C36 C37 -179.9(10) . . . . ?
C32 C35 C40 C39 178.2(11) . . . . ?
C32 C35 C36A C37A 179.1(6) . . . . ?
C32 C35 C40A C39A -179.0(7) . . . . ?
C33 C32 C35 C36 -133.3(10) . . . . ?
C33 C32 C35 C40 44.0(12) . . . . ?
C33 C32 C35 C36A -55.5(14) . . . . ?
C33 C32 C35 C40A 123.6(13) . . . . ?
C34 C29 C30 C31 -1.4(11) . . . . ?
C35 C32 C33 C34 178.5(8) . . . . ?
C35 C36 C37 C38 2.3(19) . . . . ?
C35 C40A C39A C38 -0.3(9) . . . . ?
C36 C35 C40 C39 -4.4(17) . . . . ?
C36 C35 C36A C37A -66.7(9) . . . . ?
C36 C35 C40A C39A 56.2(9) . . . . ?
C36 C37 C38 C39 -5.6(17) . . . . ?
C36 C37 C38 C41 176.9(10) . . . . ?
C36 C37 C38 C37A -69.8(18) . . . . ?
C36 C37 C38 C39A 56.3(18) . . . . ?
C37 C38 C39 C40 3.8(18) . . . . ?
C37 C38 C41 O5 24.4(13) . . . . ?
C37 C38 C41 O6 -158.7(10) . . . . ?
C37 C38 C37A C36A 67.4(8) . . . . ?
C37 C38 C39A C40A -55.5(9) . . . . ?
C38 C39 C40 C35 1(2) . . . . ?
C38 C37A C36A C35 0.0(3) . . . . ?
C39 C38 C41 O5 -152.9(10) . . . . ?
C39 C38 C41 O6 24.0(14) . . . . ?
C39 C38 C37A C36A -58.7(7) . . . . ?
C39 C38 C39A C40A 66.5(10) . . . . ?
C40 C35 C36 C37 2.7(16) . . . . ?
C40 C35 C36A C37A 58.0(7) . . . . ?
C40 C35 C40A C39A -65.4(10) . . . . ?
C41 C38 C39 C40 -178.8(11) . . . . ?
C41 C38 C37A C36A 177.4(6) . . . . ?
C41 C38 C39A C40A -177.3(7) . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C45 C48 C49 C50 -171.5(8) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C45 C48 C53 136.9(6) . . . . ?
C44 C45 C48 C49 -51.6(9) . . . . ?
C44 C43 C42 C28 179.0(6) . . . . ?
C44 C43 C42 C47 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C42 C28 C29 C30 127.7(7) . . . . ?
C42 C28 C29 C34 -50.5(9) . . . . ?
C42 C47 C46 C45 0.0 . . . . ?
C42 C43A C44A C45A 0.0(3) . . . . ?
C42 C47A C46A C45A -0.4(9) . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C46 C45 C48 C53 -35.5(10) . . . . ?
C46 C45 C48 C49 136.0(7) . . . . ?
C52A C53A C48A C49A 0.0 . . . . ?
C52A C53A C48A C45A -171.0(15) . . . . ?
C52A C51A C54A O7A -164(3) . . . . ?
C52A C51A C54A O8A 9(2) . . . . ?
C53A C52A C51A C50A 0.0 . . . . ?
C53A C52A C51A C54A 175.2(14) . . . . ?
C53A C48A C49A C50A 0.0 . . . . ?
C53A C48A C45A C44A -154.1(10) . . . . ?
C53A C48A C45A C46A 10.5(16) . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C48A C45A C46A C47A -164.9(12) . . . . ?
C49A C48A C45A C44A 34.7(14) . . . . ?
C49A C48A C45A C46A -160.8(9) . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C49A C50A C51A C54A -175.0(15) . . . . ?
C50A C51A C54A O7A 11(3) . . . . ?
C50A C51A C54A O8A -175.6(13) . . . . ?
C51A C52A C53A C48A 0.0 . . . . ?
C53 C48 C49 C50 0.0 . . . . ?
C48 C45 C44 C43 -172.8(9) . . . . ?
C48 C45 C46 C47 172.1(9) . . . . ?
C48 C53 C52 C51 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C49 C50 C51 C54 -177.8(11) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C50 C51 C54 O7 -9(3) . . . . ?
C50 C51 C54 O8 174.6(12) . . . . ?
C52 C53 C48 C45 171.3(9) . . . . ?
C52 C53 C48 C49 0.0 . . . . ?
C52 C51 C54 O7 173(2) . . . . ?
C52 C51 C54 O8 -3(2) . . . . ?
C54 C51 C52 C53 177.9(11) . . . . ?
C37A C38 C39 C40 57.9(18) . . . . ?
C37A C38 C41 O5 -50.7(14) . . . . ?
C37A C38 C41 O6 126.2(13) . . . . ?
C37A C38 C39A C40A 0.2(9) . . . . ?
C36A C35 C36 C37 67.3(18) . . . . ?
C36A C35 C40 C39 -59.5(18) . . . . ?
C36A C35 C40A C39A 0.2(7) . . . . ?
C40A C35 C36 C37 -57.9(18) . . . . ?
C40A C35 C40 C39 66(2) . . . . ?
C40A C35 C36A C37A -0.1(3) . . . . ?
C43A C42 C47A C46A 0.3(6) . . . . ?
C43A C44A C45A C48A 165.0(11) . . . . ?
C43A C44A C45A C46A -0.1(6) . . . . ?
C44A C45A C46A C47A 0.3(8) . . . . ?
C45A C48A C49A C50A 171.5(14) . . . . ?
C47A C42 C43A C44A -0.1(3) . . . . ?
C39A C38 C39 C40 -68(2) . . . . ?
C39A C38 C41 O5 126.7(13) . . . . ?
C39A C38 C41 O6 -56.4(14) . . . . ?
C39A C38 C37A C36A -0.1(7) . . . . ?
O1A C1B C2A C3B -40.2(13) . . . . ?
O1A C1B C2A C7B 139.6(12) . . . . ?
O2B C1B C2A C3B -170.8(13) . . . . ?
O2B C1B C2A C7B 9.1(13) . . . . ?
C1B C2A C7B C6B -179.85(19) . . . . ?
C5A C4B C3B C2A 0.0 . . . . ?
C5A C8A C13A C12A 179.1(3) . . . . ?
C4B C5A C6B C7B 0.0 . . . . ?
C4B C5A C8A C9A 123.7(10) . . . . ?
C4B C5A C8A C13A -55.4(10) . . . . ?
C4B C3B C2A C1B 179.85(19) . . . . ?
C4B C3B C2A C7B 0.0 . . . . ?
C3B C2A C7B C6B 0.0 . . . . ?
C2A C7B C6B C5A 0.0 . . . . ?
C6B C5A C4B C3B 0.0 . . . . ?
C6B C5A C8A C9A -54.9(10) . . . . ?
C6B C5A C8A C13A 125.9(10) . . . . ?
C11A C14 C15 C16 -52.8(11) . . . . ?
C11A C14 C15 C20 125.0(10) . . . . ?
C11A C14 C28 C29 -179.6(10) . . . . ?
C11A C14 C28 C42 -4.2(12) . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C9A C8A C5A -179.2(2) . . . . ?
C10A C9A C8A C13A 0.0 . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
C8A C5A C4B C3B -178.7(3) . . . . ?
C8A C5A C6B C7B 178.6(3) . . . . ?
C8A C13A C12A C11A 0.0 . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.065 0.876 0.185 2594 611 ' '
2 0.065 0.118 0.685 2594 611 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
