# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_lead_oxide_1-naphthoate(1)
_database_code_depnum_ccdc_archive 'CCDC 1967357'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H14 O5 Pb2'
_chemical_formula_weight         772.71

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   27.1581(11)
_cell_length_b                   27.1581(11)
_cell_length_c                   10.8428(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7997.2(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9386
_cell_measurement_theta_min      3.2933
_cell_measurement_theta_max      33.1071

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_F_000             5600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    16.851
_shelx_estimated_absorpt_T_min   0.039
_shelx_estimated_absorpt_T_max   0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0575
_exptl_absorpt_correction_T_max  0.1463
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179634
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.293
_diffrn_reflns_theta_max         33.180
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7627
_reflns_number_gt                6421
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2016/6 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0070P)²+179.4707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7627
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.76654(2) 0.43432(2) 0.45254(2) 0.01865(4) Uani 1 1 d . . . . .
Pb2 Pb 0.72910(2) 0.43105(2) 0.11053(2) 0.02011(4) Uani 1 1 d . . . . .
O1 O 0.74744(12) 0.47823(12) 0.2821(3) 0.0166(6) Uani 1 1 d . . . . .
O2 O 0.67808(15) 0.42051(15) 0.4543(4) 0.0287(8) Uani 1 1 d . . . . .
O3 O 0.70433(14) 0.37031(15) 0.3074(4) 0.0284(8) Uani 1 1 d . . . . .
O4 O 0.64769(15) 0.46612(17) 0.1537(4) 0.0317(8) Uani 1 1 d . . . . .
O5 O 0.66595(15) 0.49087(17) -0.0352(4) 0.0324(9) Uani 1 1 d . . . . .
C1 C 0.67020(18) 0.38709(18) 0.3715(5) 0.0227(9) Uani 1 1 d . . . . .
C2 C 0.61733(18) 0.37007(18) 0.3558(5) 0.0232(9) Uani 1 1 d . . . . .
C3 C 0.5861(2) 0.3787(2) 0.4538(6) 0.0325(12) Uani 1 1 d . . . . .
H3 H 0.598643 0.394359 0.525567 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5359(2) 0.3649(3) 0.4502(7) 0.0387(14) Uani 1 1 d . . . . .
H4 H 0.515279 0.370129 0.519765 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5176(2) 0.3442(2) 0.3463(7) 0.0362(13) Uani 1 1 d . . . . .
H5 H 0.483595 0.335934 0.343146 0.043 Uiso 1 1 calc R U . . .
C6 C 0.54745(19) 0.33448(18) 0.2427(6) 0.0269(10) Uani 1 1 d . . . . .
C7 C 0.5271(2) 0.3116(2) 0.1371(7) 0.0364(13) Uani 1 1 d . . . . .
H7 H 0.493292 0.302630 0.136467 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5558(3) 0.3023(3) 0.0360(7) 0.0416(15) Uani 1 1 d . . . . .
H8 H 0.541823 0.287408 -0.035225 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6061(3) 0.3149(2) 0.0380(7) 0.0390(14) Uani 1 1 d . . . . .
H9 H 0.625793 0.308514 -0.032651 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6273(2) 0.3362(2) 0.1399(6) 0.0302(11) Uani 1 1 d . . . . .
H10 H 0.661448 0.343724 0.139196 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5987(2) 0.34716(19) 0.2465(5) 0.0262(10) Uani 1 1 d . . . . .
C12 C 0.63709(19) 0.48911(19) 0.0566(5) 0.0241(9) Uani 1 1 d . . . . .
C13 C 0.58950(18) 0.5184(2) 0.0505(5) 0.0244(9) Uani 1 1 d . . . . .
C14 C 0.5833(2) 0.5487(2) -0.0508(6) 0.0315(11) Uani 1 1 d . . . . .
H14 H 0.608747 0.549640 -0.110820 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5417(2) 0.5779(2) -0.0696(7) 0.0382(14) Uani 1 1 d . . . . .
H15 H 0.539589 0.598484 -0.140239 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5046(2) 0.5767(3) 0.0130(7) 0.0397(14) Uani 1 1 d . . . . .
H16 H 0.475985 0.595981 -0.000965 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5077(2) 0.5477(2) 0.1185(6) 0.0319(12) Uani 1 1 d . . . . .
C18 C 0.4687(2) 0.5478(3) 0.2079(7) 0.0393(14) Uani 1 1 d . . . . .
H18 H 0.440562 0.567932 0.194994 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4714(3) 0.5194(3) 0.3103(7) 0.0411(15) Uani 1 1 d . . . . .
H19 H 0.445334 0.520129 0.368667 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5123(3) 0.4891(3) 0.3312(6) 0.0410(14) Uani 1 1 d . . . . .
H20 H 0.513476 0.469419 0.403664 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5512(2) 0.4872(2) 0.2481(5) 0.0304(11) Uani 1 1 d . . . . .
H21 H 0.578272 0.465863 0.263511 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5508(2) 0.5167(2) 0.1405(5) 0.0271(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.260(3) . ?
Pb1 O1 2.294(3) 8_454 ?
Pb1 O2 2.431(4) . ?
Pb1 O5 2.740(4) 2_665 ?
Pb1 Pb2 3.4517(3) 8_454 ?
Pb2 O1 2.306(3) 7_544 ?
Pb2 O1 2.313(3) . ?
Pb2 O4 2.453(4) . ?
O2 C1 1.294(7) . ?
O3 C1 1.245(6) . ?
O4 C12 1.258(6) . ?
O5 C12 1.268(6) . ?
C1 C2 1.518(7) . ?
C2 C3 1.379(8) . ?
C2 C11 1.431(8) . ?
C3 C4 1.415(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(9) . ?
C6 C11 1.435(7) . ?
C7 C8 1.369(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(8) . ?
C10 H10 0.9500 . ?
C12 C13 1.519(8) . ?
C13 C14 1.382(8) . ?
C13 C22 1.436(7) . ?
C14 C15 1.395(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.349(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.437(8) . ?
C17 C22 1.461(8) . ?
C18 C19 1.352(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.416(8) . ?
C21 H21 0.9500 . ?

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 O1 77.12(8) . 8_454 ?
O1 Pb1 O2 82.01(13) . . ?
O1 Pb1 O2 70.95(12) 8_454 . ?
O1 Pb1 O5 78.57(12) . 2_665 ?
O1 Pb1 O5 71.71(12) 8_454 2_665 ?
O2 Pb1 O5 140.82(13) . 2_665 ?
O1 Pb1 Pb2 41.39(8) . 8_454 ?
O1 Pb1 Pb2 41.69(8) 8_454 8_454 ?
O2 Pb1 Pb2 56.13(10) . 8_454 ?
O5 Pb1 Pb2 87.65(9) 2_665 8_454 ?
O1 Pb2 O1 75.83(8) 7_544 . ?
O1 Pb2 O4 102.69(13) 7_544 . ?
O1 Pb2 O4 79.94(12) . . ?
O1 Pb2 Pb1 40.39(8) 7_544 7_544 ?
O1 Pb2 Pb1 41.26(8) . 7_544 ?
O4 Pb2 Pb1 107.32(10) . 7_544 ?
Pb1 O1 Pb1 111.19(13) . 7_544 ?
Pb1 O1 Pb2 98.22(12) . 8_454 ?
Pb1 O1 Pb2 122.87(14) 7_544 8_454 ?
Pb1 O1 Pb2 114.50(13) . . ?
Pb1 O1 Pb2 97.05(12) 7_544 . ?
Pb2 O1 Pb2 113.99(13) 8_454 . ?
C1 O2 Pb1 105.4(3) . . ?
C12 O4 Pb2 103.8(3) . . ?
C12 O5 Pb1 118.7(3) . 2_664 ?
O3 C1 O2 121.4(5) . . ?
O3 C1 C2 122.0(5) . . ?
O2 C1 C2 116.6(5) . . ?
C3 C2 C11 119.6(5) . . ?
C3 C2 C1 116.3(5) . . ?
C11 C2 C1 124.0(5) . . ?
C2 C3 C4 121.8(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 120.1(5) . . ?
C5 C6 C11 119.4(5) . . ?
C7 C6 C11 120.5(5) . . ?
C8 C7 C6 120.5(6) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.6(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 121.4(6) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C2 124.8(5) . . ?
C10 C11 C6 117.1(5) . . ?
C2 C11 C6 118.1(5) . . ?
O4 C12 O5 122.3(5) . . ?
O4 C12 C13 119.4(5) . . ?
O5 C12 C13 118.2(5) . . ?
C14 C13 C22 118.0(5) . . ?
C14 C13 C12 116.7(5) . . ?
C22 C13 C12 125.2(5) . . ?
C13 C14 C15 123.6(6) . . ?
C13 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.0(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 120.7(6) . . ?
C16 C17 C22 120.6(5) . . ?
C18 C17 C22 118.7(6) . . ?
C19 C18 C17 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.5(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C13 124.9(5) . . ?
C21 C22 C17 117.9(5) . . ?
C13 C22 C17 117.2(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 O2 C1 O3 -2.6(6) . . . . ?
Pb1 O2 C1 C2 178.1(3) . . . . ?
O3 C1 C2 C3 160.2(5) . . . . ?
O2 C1 C2 C3 -20.6(7) . . . . ?
O3 C1 C2 C11 -21.2(8) . . . . ?
O2 C1 C2 C11 158.0(5) . . . . ?
C11 C2 C3 C4 0.9(9) . . . . ?
C1 C2 C3 C4 179.6(5) . . . . ?
C2 C3 C4 C5 -2.3(10) . . . . ?
C3 C4 C5 C6 2.0(10) . . . . ?
C4 C5 C6 C7 178.4(6) . . . . ?
C4 C5 C6 C11 -0.4(9) . . . . ?
C5 C6 C7 C8 179.6(6) . . . . ?
C11 C6 C7 C8 -1.5(9) . . . . ?
C6 C7 C8 C9 1.0(10) . . . . ?
C7 C8 C9 C10 0.3(11) . . . . ?
C8 C9 C10 C11 -1.2(10) . . . . ?
C9 C10 C11 C2 -178.8(6) . . . . ?
C9 C10 C11 C6 0.7(8) . . . . ?
C3 C2 C11 C10 -179.8(5) . . . . ?
C1 C2 C11 C10 1.7(8) . . . . ?
C3 C2 C11 C6 0.7(8) . . . . ?
C1 C2 C11 C6 -177.8(5) . . . . ?
C5 C6 C11 C10 179.5(5) . . . . ?
C7 C6 C11 C10 0.7(8) . . . . ?
C5 C6 C11 C2 -1.0(8) . . . . ?
C7 C6 C11 C2 -179.8(5) . . . . ?
Pb2 O4 C12 O5 -0.6(6) . . . . ?
Pb2 O4 C12 C13 -177.0(4) . . . . ?
Pb1 O5 C12 O4 -89.9(6) 2_664 . . . ?
Pb1 O5 C12 C13 86.5(5) 2_664 . . . ?
O4 C12 C13 C14 170.6(5) . . . . ?
O5 C12 C13 C14 -5.9(7) . . . . ?
O4 C12 C13 C22 -9.8(8) . . . . ?
O5 C12 C13 C22 173.6(5) . . . . ?
C22 C13 C14 C15 0.5(9) . . . . ?
C12 C13 C14 C15 -179.9(5) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C14 C15 C16 C17 1.6(10) . . . . ?
C15 C16 C17 C18 178.2(6) . . . . ?
C15 C16 C17 C22 -1.7(10) . . . . ?
C16 C17 C18 C19 179.7(7) . . . . ?
C22 C17 C18 C19 -0.4(9) . . . . ?
C17 C18 C19 C20 -0.4(11) . . . . ?
C18 C19 C20 C21 0.1(11) . . . . ?
C19 C20 C21 C22 1.1(10) . . . . ?
C20 C21 C22 C13 178.5(6) . . . . ?
C20 C21 C22 C17 -1.9(9) . . . . ?
C14 C13 C22 C21 179.1(5) . . . . ?
C12 C13 C22 C21 -0.5(9) . . . . ?
C14 C13 C22 C17 -0.5(7) . . . . ?
C12 C13 C22 C17 179.9(5) . . . . ?
C16 C17 C22 C21 -178.5(6) . . . . ?
C18 C17 C22 C21 1.6(8) . . . . ?
C16 C17 C22 C13 1.1(8) . . . . ?
C18 C17 C22 C13 -178.8(5) . . . . ?

_refine_diff_density_max         3.542
_refine_diff_density_min         -2.334
_refine_diff_density_rms         0.214

####################################################################### 
# 
# 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_lead_oxide_biphenyl-2-carboxylate(4)
_database_code_depnum_ccdc_archive 'CCDC 1967360'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H36 O10 Pb4'
_chemical_formula_sum            'C52 H36 O10 Pb4'
_chemical_formula_weight         1649.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   30.3539(11)
_cell_length_b                   10.9884(4)
_cell_length_c                   30.8061(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.9130(13)
_cell_angle_gamma                90
_cell_volume                     9393.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9607
_cell_measurement_theta_min      4.3197
_cell_measurement_theta_max      79.8956

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_F_000             6048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    27.845
_shelx_estimated_absorpt_T_min   0.072
_shelx_estimated_absorpt_T_max   0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2541
_exptl_absorpt_correction_T_max  0.5260
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69140
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         80.383
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             19475
_reflns_number_gt                17812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two ligand molecules (O5-C26 and O17-C91) are disordered and each 
modeled as two moieties. All moieties were restrained to have similar
geometries to each other (SAME command).Additionally, the Uij 
components of the ADPs were restrained to be similar to each other
for atoms closer than 2.0 angstroms (SIMU command).Subject to these
conditions, the major occupancy rates are:
O5-C26 : 0.688(6)
O17-C91: 0.586(13)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+26.3138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19475
_refine_ls_number_parameters     1461
_refine_ls_number_restraints     1200
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.55727(2) 0.46177(2) 0.23476(2) 0.01984(5) Uani 1 1 d . . . . .
Pb2 Pb 0.50787(2) 0.53008(2) 0.31354(2) 0.01953(5) Uani 1 1 d . . . . .
Pb3 Pb 0.56595(2) 0.79688(2) 0.28088(2) 0.01982(5) Uani 1 1 d . . . . .
Pb4 Pb 0.45608(2) 0.70091(2) 0.18847(2) 0.02272(5) Uani 1 1 d . . . . .
Pb5 Pb 0.06546(2) 0.54320(2) 0.28130(2) 0.02173(5) Uani 1 1 d . . . . .
Pb6 Pb -0.03418(2) 0.46278(2) 0.17924(2) 0.02411(5) Uani 1 1 d . . . . .
Pb7 Pb 0.05307(2) 0.21118(2) 0.23925(2) 0.02238(5) Uani 1 1 d . . . . .
Pb8 Pb -0.01477(2) 0.30193(2) 0.30316(2) 0.02180(5) Uani 1 1 d . . . . .
O1 O 0.52002(11) 0.6279(3) 0.25290(11) 0.0205(7) Uani 1 1 d . . . . .
O2 O 0.48943(11) 0.8731(3) 0.23261(11) 0.0191(7) Uani 1 1 d . . . . .
O3 O 0.48851(16) 0.4857(4) 0.16145(14) 0.0402(10) Uani 1 1 d . . . . .
O4 O 0.50138(18) 0.2882(4) 0.15924(14) 0.0427(11) Uani 1 1 d . . . . .
O7 O 0.56707(13) 0.8207(4) 0.20418(13) 0.0289(8) Uani 1 1 d . . . . .
O8 O 0.61683(13) 0.6724(4) 0.24184(14) 0.0325(9) Uani 1 1 d . . . . .
O9 O 0.42145(13) 0.5501(4) 0.23184(15) 0.0329(9) Uani 1 1 d . . . . .
O10 O 0.39873(14) 0.7418(4) 0.22551(15) 0.0331(9) Uani 1 1 d . . . . .
O11 O 0.01560(11) 0.3812(3) 0.25050(11) 0.0212(7) Uani 1 1 d . . . . .
O12 O 0.00349(11) 0.1307(3) 0.27056(11) 0.0196(7) Uani 1 1 d . . . . .
O13 O 0.08417(18) 0.5728(5) 0.21357(18) 0.0529(13) Uani 1 1 d . . . . .
O14 O 0.0597(3) 0.3976(7) 0.1799(2) 0.086(2) Uani 1 1 d . . . . .
O15 O -0.10530(14) 0.5015(4) 0.19786(16) 0.0388(10) Uani 1 1 d . . . . .
O16 O -0.08954(14) 0.3056(4) 0.21224(17) 0.0425(11) Uani 1 1 d . . . . .
O19 O 0.06987(13) 0.3352(4) 0.34785(13) 0.0330(9) Uani 1 1 d . . . . .
O20 O 0.05162(15) 0.1806(4) 0.38279(14) 0.0386(10) Uani 1 1 d . . . . .
C1 C 0.4829(2) 0.3841(5) 0.13939(17) 0.0269(11) Uani 1 1 d . . . . .
C2 C 0.4508(2) 0.3893(6) 0.08712(19) 0.0324(12) Uani 1 1 d . . . . .
C3 C 0.4022(2) 0.4090(8) 0.0756(2) 0.0457(17) Uani 1 1 d . . . . .
H3 H 0.391132 0.417879 0.100240 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3694(2) 0.4160(9) 0.0285(2) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.336149 0.428998 0.020643 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3861(3) 0.4036(9) -0.0067(2) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.364058 0.408100 -0.039017 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4343(2) 0.3848(7) 0.0042(2) 0.0427(15) Uani 1 1 d . . . . .
H6 H 0.444726 0.376588 -0.020807 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4683(2) 0.3773(6) 0.05143(18) 0.0309(12) Uani 1 1 d . . . . .
C8 C 0.5202(2) 0.3628(6) 0.06164(17) 0.0299(12) Uani 1 1 d . . . . .
C9 C 0.5350(2) 0.2853(6) 0.0341(2) 0.0383(14) Uani 1 1 d . . . . .
H9 H 0.511663 0.239249 0.009340 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5831(2) 0.2749(8) 0.0426(2) 0.0483(17) Uani 1 1 d . . . . .
H10 H 0.592594 0.220455 0.023997 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6174(2) 0.3425(8) 0.0776(2) 0.0501(18) Uani 1 1 d . . . . .
H11 H 0.650360 0.336492 0.082611 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6036(2) 0.4194(7) 0.1055(2) 0.0430(15) Uani 1 1 d . . . . .
H12 H 0.627195 0.465650 0.130041 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5556(2) 0.4286(6) 0.09768(19) 0.0350(13) Uani 1 1 d . . . . .
H13 H 0.546566 0.480924 0.117220 0.042 Uiso 1 1 calc R U . . .
C27 C 0.60026(17) 0.7454(5) 0.20768(17) 0.0229(10) Uani 1 1 d . . . . .
C28 C 0.62336(18) 0.7486(5) 0.17257(19) 0.0266(11) Uani 1 1 d . . . . .
C29 C 0.6701(2) 0.7035(6) 0.1881(2) 0.0330(12) Uani 1 1 d . . . . .
H29 H 0.683997 0.663947 0.218095 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6966(2) 0.7147(7) 0.1611(2) 0.0427(15) Uani 1 1 d . . . . .
H30 H 0.728569 0.683851 0.172392 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6760(2) 0.7716(7) 0.1174(2) 0.0482(17) Uani 1 1 d . . . . .
H31 H 0.694166 0.780740 0.098668 0.058 Uiso 1 1 calc R U . . .
C32 C 0.6291(2) 0.8155(7) 0.1005(2) 0.0414(15) Uani 1 1 d . . . . .
H32 H 0.615446 0.854307 0.070436 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6016(2) 0.8031(6) 0.12744(19) 0.0314(12) Uani 1 1 d . . . . .
C34 C 0.5507(2) 0.8459(6) 0.10585(17) 0.0316(12) Uani 1 1 d . . . . .
C35 C 0.5392(3) 0.9611(7) 0.0868(2) 0.0445(16) Uani 1 1 d . . . . .
H35 H 0.564188 1.015057 0.088335 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4917(3) 0.9994(8) 0.0656(2) 0.0522(18) Uani 1 1 d . . . . .
H36 H 0.484247 1.079713 0.053347 0.063 Uiso 1 1 calc R U . . .
C37 C 0.4553(2) 0.9205(8) 0.0623(2) 0.0520(19) Uani 1 1 d . . . . .
H37 H 0.422714 0.946553 0.047884 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4658(2) 0.8041(7) 0.0799(2) 0.0431(16) Uani 1 1 d . . . . .
H38 H 0.440507 0.749611 0.077193 0.052 Uiso 1 1 calc R U . . .
C39 C 0.5134(2) 0.7664(6) 0.10151(18) 0.0341(13) Uani 1 1 d . . . . .
H39 H 0.520667 0.685794 0.113434 0.041 Uiso 1 1 calc R U . . .
C40 C 0.39539(17) 0.6337(6) 0.23746(18) 0.0284(12) Uani 1 1 d . . . . .
C41 C 0.36202(17) 0.6033(5) 0.26022(19) 0.0264(11) Uani 1 1 d . . . . .
C42 C 0.3716(2) 0.6490(6) 0.3051(2) 0.0354(13) Uani 1 1 d . . . . .
H42 H 0.397573 0.704203 0.319579 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3434(2) 0.6144(7) 0.3290(2) 0.0419(15) Uani 1 1 d . . . . .
H43 H 0.350423 0.645213 0.359883 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3050(2) 0.5348(7) 0.3078(2) 0.0412(15) Uani 1 1 d . . . . .
H44 H 0.285995 0.509932 0.324299 0.049 Uiso 1 1 calc R U . . .
C45 C 0.29479(19) 0.4919(6) 0.2621(2) 0.0346(13) Uani 1 1 d . . . . .
H45 H 0.268017 0.439196 0.247382 0.042 Uiso 1 1 calc R U . . .
C46 C 0.32259(17) 0.5239(5) 0.2372(2) 0.0290(12) Uani 1 1 d . . . . .
C47 C 0.31104(17) 0.4781(6) 0.18852(19) 0.0291(12) Uani 1 1 d . . . . .
C48 C 0.3014(2) 0.3547(6) 0.1785(2) 0.0382(14) Uani 1 1 d . . . . .
H48 H 0.302422 0.300205 0.202796 0.046 Uiso 1 1 calc R U . . .
C49 C 0.2902(2) 0.3115(7) 0.1326(2) 0.0470(17) Uani 1 1 d . . . . .
H49 H 0.283754 0.227441 0.125696 0.056 Uiso 1 1 calc R U . . .
C50 C 0.2884(2) 0.3906(8) 0.0974(2) 0.0496(18) Uani 1 1 d . . . . .
H50 H 0.280584 0.361090 0.066138 0.060 Uiso 1 1 calc R U . . .
C51 C 0.2979(2) 0.5111(7) 0.1070(2) 0.0443(16) Uani 1 1 d . . . . .
H51 H 0.297039 0.564326 0.082365 0.053 Uiso 1 1 calc R U . . .
C52 C 0.30889(19) 0.5578(7) 0.1523(2) 0.0362(13) Uani 1 1 d . . . . .
H52 H 0.314814 0.642261 0.158415 0.043 Uiso 1 1 calc R U . . .
C53 C 0.0839(2) 0.4919(8) 0.1852(2) 0.0475(18) Uani 1 1 d . . . . .
C54 C 0.1126(2) 0.5144(7) 0.1557(2) 0.0473(18) Uani 1 1 d . . . . .
C55 C 0.1577(2) 0.5651(8) 0.1779(3) 0.054(2) Uani 1 1 d . . . . .
H55 H 0.168225 0.592048 0.209848 0.065 Uiso 1 1 calc R U . . .
C56 C 0.1879(3) 0.5775(10) 0.1547(3) 0.066(3) Uani 1 1 d . . . . .
H56 H 0.219085 0.611804 0.170714 0.079 Uiso 1 1 calc R U . . .
C57 C 0.1729(3) 0.5402(10) 0.1083(3) 0.069(3) Uani 1 1 d . . . . .
H57 H 0.193926 0.546768 0.092446 0.083 Uiso 1 1 calc R U . . .
C58 C 0.1272(3) 0.4933(8) 0.0850(3) 0.058(2) Uani 1 1 d . . . . .
H58 H 0.116655 0.470785 0.052566 0.070 Uiso 1 1 calc R U . . .
C59 C 0.0958(3) 0.4777(7) 0.1078(2) 0.0473(18) Uani 1 1 d . . . . .
C60 C 0.0461(3) 0.4344(6) 0.0796(2) 0.0457(17) Uani 1 1 d . . . . .
C61 C 0.0382(4) 0.3357(7) 0.0493(3) 0.057(2) Uani 1 1 d . . . . .
H61 H 0.064793 0.294399 0.047331 0.069 Uiso 1 1 calc R U . . .
C62 C -0.0075(4) 0.2975(7) 0.0225(3) 0.065(3) Uani 1 1 d . . . . .
H62 H -0.012135 0.229053 0.002302 0.078 Uiso 1 1 calc R U . . .
C63 C -0.0473(3) 0.3558(7) 0.0239(2) 0.057(2) Uani 1 1 d . . . . .
H63 H -0.078941 0.327718 0.005048 0.068 Uiso 1 1 calc R U . . .
C64 C -0.0401(3) 0.4556(7) 0.0532(2) 0.0490(17) Uani 1 1 d . . . . .
H64 H -0.066956 0.497835 0.054255 0.059 Uiso 1 1 calc R U . . .
C65 C 0.0060(3) 0.4938(7) 0.0808(2) 0.0428(15) Uani 1 1 d . . . . .
H65 H 0.010668 0.562021 0.101189 0.051 Uiso 1 1 calc R U . . .
C66 C -0.11733(18) 0.3955(6) 0.2038(2) 0.0336(13) Uani 1 1 d . . . . .
C67 C -0.16721(19) 0.3773(6) 0.2022(2) 0.0379(14) Uani 1 1 d . . . . .
C68 C -0.1709(3) 0.3344(8) 0.2426(3) 0.0523(18) Uani 1 1 d . . . . .
H68 H -0.142838 0.309897 0.269203 0.063 Uiso 1 1 calc R U . . .
C69 C -0.2158(3) 0.3273(9) 0.2443(4) 0.068(2) Uani 1 1 d . . . . .
H69 H -0.218177 0.300762 0.272587 0.082 Uiso 1 1 calc R U . . .
C70 C -0.2567(3) 0.3581(9) 0.2057(4) 0.072(3) Uani 1 1 d . . . . .
H70 H -0.287316 0.352073 0.206975 0.086 Uiso 1 1 calc R U . . .
C71 C -0.2529(2) 0.3978(8) 0.1650(3) 0.057(2) Uani 1 1 d . . . . .
H71 H -0.281346 0.419786 0.138388 0.068 Uiso 1 1 calc R U . . .
C72 C -0.20884(19) 0.4068(6) 0.1618(2) 0.0406(15) Uani 1 1 d . . . . .
C73 C -0.20681(19) 0.4393(6) 0.1164(2) 0.0438(16) Uani 1 1 d . . . . .
C74 C -0.2349(2) 0.5354(7) 0.0877(3) 0.057(2) Uani 1 1 d . . . . .
H74 H -0.255400 0.580481 0.098326 0.068 Uiso 1 1 calc R U . . .
C75 C -0.2334(3) 0.5649(8) 0.0451(3) 0.065(2) Uani 1 1 d . . . . .
H75 H -0.252501 0.630123 0.026880 0.077 Uiso 1 1 calc R U . . .
C76 C -0.2042(3) 0.5005(9) 0.0285(3) 0.070(3) Uani 1 1 d . . . . .
H76 H -0.203222 0.520409 -0.001093 0.084 Uiso 1 1 calc R U . . .
C77 C -0.1764(3) 0.4059(9) 0.0561(3) 0.062(2) Uani 1 1 d . . . . .
H77 H -0.155958 0.361725 0.045175 0.074 Uiso 1 1 calc R U . . .
C78 C -0.1778(2) 0.3747(7) 0.0991(2) 0.0464(16) Uani 1 1 d . . . . .
H78 H -0.158859 0.308688 0.116920 0.056 Uiso 1 1 calc R U . . .
C92 C 0.07996(18) 0.2632(5) 0.38294(17) 0.0271(11) Uani 1 1 d . . . . .
C93 C 0.12518(19) 0.2842(6) 0.42652(18) 0.0299(12) Uani 1 1 d . . . . .
C94 C 0.1252(2) 0.2469(6) 0.46989(19) 0.0339(13) Uani 1 1 d . . . . .
H94 H 0.098012 0.204282 0.469996 0.041 Uiso 1 1 calc R U . . .
C95 C 0.1635(2) 0.2702(6) 0.5127(2) 0.0422(15) Uani 1 1 d . . . . .
H95 H 0.163030 0.242692 0.541694 0.051 Uiso 1 1 calc R U . . .
C96 C 0.2024(2) 0.3341(7) 0.5123(2) 0.0452(16) Uani 1 1 d . . . . .
H96 H 0.228296 0.354307 0.541512 0.054 Uiso 1 1 calc R U . . .
C97 C 0.2041(2) 0.3689(6) 0.4700(2) 0.0400(14) Uani 1 1 d . . . . .
H97 H 0.231635 0.410913 0.470495 0.048 Uiso 1 1 calc R U . . .
C98 C 0.16595(18) 0.3435(6) 0.4263(2) 0.0325(13) Uani 1 1 d . . . . .
C99 C 0.17175(17) 0.3772(6) 0.3823(2) 0.0325(13) Uani 1 1 d . . . . .
C100 C 0.1872(2) 0.4951(7) 0.3772(3) 0.0454(17) Uani 1 1 d . . . . .
H100 H 0.192250 0.553973 0.401329 0.055 Uiso 1 1 calc R U . . .
C101 C 0.1949(2) 0.5258(9) 0.3376(3) 0.060(2) Uani 1 1 d . . . . .
H101 H 0.204593 0.606078 0.334103 0.072 Uiso 1 1 calc R U . . .
C102 C 0.1886(2) 0.4396(11) 0.3031(3) 0.069(3) Uani 1 1 d . . . . .
H102 H 0.194198 0.460957 0.275870 0.083 Uiso 1 1 calc R U . . .
C103 C 0.1743(2) 0.3229(9) 0.3075(2) 0.054(2) Uani 1 1 d . . . . .
H103 H 0.169915 0.264373 0.283375 0.065 Uiso 1 1 calc R U . . .
C104 C 0.16624(19) 0.2915(7) 0.3472(2) 0.0409(15) Uani 1 1 d . . . . .
H104 H 0.156880 0.210712 0.350528 0.049 Uiso 1 1 calc R U . . .
O5 O 0.59473(19) 0.5467(6) 0.32838(19) 0.0306(13) Uani 0.688(6) 1 d D U P A 1
C14 C 0.6177(3) 0.4638(8) 0.3569(3) 0.0258(15) Uani 0.688(6) 1 d D U P A 1
O6 O 0.59810(18) 0.3900(6) 0.37347(18) 0.0331(14) Uani 0.688(6) 1 d D U P A 1
C15 C 0.6708(3) 0.4515(10) 0.3695(3) 0.0301(19) Uani 0.688(6) 1 d D U P A 1
C16 C 0.6870(4) 0.4603(12) 0.3333(4) 0.036(2) Uani 0.688(6) 1 d D U P A 1
H16 H 0.666827 0.494747 0.303548 0.044 Uiso 0.688(6) 1 calc R U P A 1
C17 C 0.7324(4) 0.4190(11) 0.3406(4) 0.041(2) Uani 0.688(6) 1 d D U P A 1
H17 H 0.743378 0.422617 0.315763 0.049 Uiso 0.688(6) 1 calc R U P A 1
C18 C 0.7618(4) 0.3722(11) 0.3847(4) 0.044(2) Uani 0.688(6) 1 d D U P A 1
H18 H 0.792366 0.339136 0.389504 0.053 Uiso 0.688(6) 1 calc R U P A 1
C19 C 0.7473(3) 0.3732(11) 0.4213(4) 0.040(2) Uani 0.688(6) 1 d D U P A 1
H19 H 0.768515 0.343123 0.451465 0.048 Uiso 0.688(6) 1 calc R U P A 1
C20 C 0.7024(4) 0.4167(16) 0.4157(4) 0.0354(19) Uani 0.688(6) 1 d D U P A 1
C21 C 0.6907(6) 0.4301(15) 0.4578(4) 0.0388(18) Uani 0.688(6) 1 d D U P A 1
C22 C 0.7030(4) 0.3399(12) 0.4924(4) 0.046(2) Uani 0.688(6) 1 d D U P A 1
H22 H 0.715992 0.265366 0.487288 0.056 Uiso 0.688(6) 1 calc R U P A 1
C23 C 0.6965(4) 0.3566(12) 0.5344(4) 0.046(2) Uani 0.688(6) 1 d D U P A 1
H23 H 0.705027 0.294230 0.557664 0.056 Uiso 0.688(6) 1 calc R U P A 1
C24 C 0.6777(4) 0.4645(11) 0.5414(3) 0.044(2) Uani 0.688(6) 1 d D U P A 1
H24 H 0.673674 0.477140 0.570057 0.053 Uiso 0.688(6) 1 calc R U P A 1
C25 C 0.6645(5) 0.5552(11) 0.5074(4) 0.042(2) Uani 0.688(6) 1 d D U P A 1
H25 H 0.650145 0.627871 0.512141 0.050 Uiso 0.688(6) 1 calc R U P A 1
C26 C 0.6724(6) 0.5399(12) 0.4660(5) 0.040(2) Uani 0.688(6) 1 d D U P A 1
H26 H 0.665332 0.604164 0.443519 0.048 Uiso 0.688(6) 1 calc R U P A 1
O5B O 0.5881(4) 0.4552(12) 0.3385(4) 0.033(2) Uani 0.312(6) 1 d D U P A 2
C14B C 0.6213(5) 0.5314(14) 0.3563(6) 0.028(2) Uani 0.312(6) 1 d D U P A 2
O6B O 0.6149(4) 0.6415(11) 0.3613(4) 0.034(3) Uani 0.312(6) 1 d D U P A 2
C15B C 0.6718(6) 0.484(2) 0.3681(7) 0.031(3) Uani 0.312(6) 1 d D U P A 2
C16B C 0.6852(8) 0.492(3) 0.3298(8) 0.034(3) Uani 0.312(6) 1 d D U P A 2
H16B H 0.661462 0.511941 0.299341 0.040 Uiso 0.312(6) 1 calc R U P A 2
C17B C 0.7317(7) 0.471(3) 0.3349(7) 0.041(3) Uani 0.312(6) 1 d D U P A 2
H17B H 0.741395 0.489082 0.309869 0.050 Uiso 0.312(6) 1 calc R U P A 2
C18B C 0.7641(7) 0.424(3) 0.3780(7) 0.042(3) Uani 0.312(6) 1 d D U P A 2
H18B H 0.795097 0.397980 0.381230 0.050 Uiso 0.312(6) 1 calc R U P A 2
C19B C 0.7511(7) 0.415(3) 0.4155(7) 0.040(3) Uani 0.312(6) 1 d D U P A 2
H19B H 0.775263 0.395772 0.445912 0.048 Uiso 0.312(6) 1 calc R U P A 2
C20B C 0.7036(8) 0.433(4) 0.4109(8) 0.035(3) Uani 0.312(6) 1 d D U P A 2
C21B C 0.6945(15) 0.422(3) 0.4547(10) 0.040(3) Uani 0.312(6) 1 d D U P A 2
C22B C 0.7143(9) 0.327(3) 0.4870(8) 0.045(3) Uani 0.312(6) 1 d D U P A 2
H22B H 0.731870 0.264935 0.479699 0.053 Uiso 0.312(6) 1 calc R U P A 2
C23B C 0.7088(9) 0.323(2) 0.5298(8) 0.045(3) Uani 0.312(6) 1 d D U P A 2
H23B H 0.721255 0.256224 0.550778 0.054 Uiso 0.312(6) 1 calc R U P A 2
C24B C 0.6854(9) 0.416(3) 0.5412(8) 0.045(3) Uani 0.312(6) 1 d D U P A 2
H24B H 0.680888 0.411819 0.569950 0.054 Uiso 0.312(6) 1 calc R U P A 2
C25B C 0.6683(12) 0.515(2) 0.5119(9) 0.044(3) Uani 0.312(6) 1 d D U P A 2
H25B H 0.654794 0.582592 0.521530 0.053 Uiso 0.312(6) 1 calc R U P A 2
C26B C 0.6710(16) 0.515(3) 0.4674(10) 0.041(3) Uani 0.312(6) 1 d D U P A 2
H26B H 0.656639 0.579257 0.445639 0.049 Uiso 0.312(6) 1 calc R U P A 2
O17 O -0.0254(7) 0.2136(17) 0.1649(7) 0.041(3) Uani 0.414(13) 1 d D U P B 1
C79 C -0.0177(14) 0.117(3) 0.1477(7) 0.031(2) Uani 0.414(13) 1 d D U P B 1
O18 O 0.0137(7) 0.044(2) 0.1745(8) 0.032(3) Uani 0.414(13) 1 d D U P B 1
C80 C -0.0434(8) 0.090(4) 0.0958(8) 0.028(2) Uani 0.414(13) 1 d D U P B 1
C81 C -0.0923(7) 0.117(2) 0.0720(6) 0.033(3) Uani 0.414(13) 1 d D U P B 1
H81 H -0.108452 0.157921 0.088383 0.039 Uiso 0.414(13) 1 calc R U P B 1
C82 C -0.1178(6) 0.0847(19) 0.0251(6) 0.036(3) Uani 0.414(13) 1 d D U P B 1
H82 H -0.150949 0.104695 0.009120 0.043 Uiso 0.414(13) 1 calc R U P B 1
C83 C -0.0941(6) 0.0227(18) 0.0016(6) 0.035(3) Uani 0.414(13) 1 d D U P B 1
H83 H -0.110592 0.004631 -0.031192 0.042 Uiso 0.414(13) 1 calc R U P B 1
C84 C -0.0470(6) -0.013(2) 0.0257(6) 0.033(3) Uani 0.414(13) 1 d D U P B 1
H84 H -0.032016 -0.060183 0.009711 0.040 Uiso 0.414(13) 1 calc R U P B 1
C85 C -0.0208(6) 0.020(3) 0.0729(7) 0.031(2) Uani 0.414(13) 1 d D U P B 1
C86 C 0.0313(6) -0.0098(17) 0.0959(8) 0.038(2) Uani 0.414(13) 1 d D U P B 1
C87 C 0.0469(6) -0.1281(17) 0.0953(7) 0.045(3) Uani 0.414(13) 1 d D U P B 1
H87 H 0.023803 -0.189951 0.080387 0.054 Uiso 0.414(13) 1 calc R U P B 1
C88 C 0.0956(7) -0.1586(18) 0.1158(8) 0.050(3) Uani 0.414(13) 1 d D U P B 1
H88 H 0.106449 -0.239332 0.115016 0.060 Uiso 0.414(13) 1 calc R U P B 1
C89 C 0.1270(7) -0.066(2) 0.1373(7) 0.056(3) Uani 0.414(13) 1 d D U P B 1
H89 H 0.160381 -0.084741 0.151606 0.067 Uiso 0.414(13) 1 calc R U P B 1
C90 C 0.1140(6) 0.0547(19) 0.1397(8) 0.053(3) Uani 0.414(13) 1 d D U P B 1
H90 H 0.137373 0.115297 0.155347 0.064 Uiso 0.414(13) 1 calc R U P B 1
C91 C 0.0643(6) 0.0827(18) 0.1180(9) 0.046(3) Uani 0.414(13) 1 d D U P B 1
H91 H 0.053546 0.163707 0.118308 0.056 Uiso 0.414(13) 1 calc R U P B 1
O17B O -0.0134(4) 0.2313(11) 0.1613(5) 0.037(3) Uani 0.586(13) 1 d D U P B 2
C79B C -0.0161(10) 0.1235(17) 0.1479(5) 0.029(2) Uani 0.586(13) 1 d D U P B 2
O18B O 0.0035(5) 0.0388(15) 0.1765(6) 0.030(2) Uani 0.586(13) 1 d D U P B 2
C80B C -0.0466(6) 0.094(3) 0.0971(6) 0.029(2) Uani 0.586(13) 1 d D U P B 2
C81B C -0.0927(5) 0.1453(14) 0.0785(5) 0.031(2) Uani 0.586(13) 1 d D U P B 2
H81B H -0.102493 0.197908 0.097369 0.037 Uiso 0.586(13) 1 calc R U P B 2
C82B C -0.1239(4) 0.1188(13) 0.0324(4) 0.038(2) Uani 0.586(13) 1 d D U P B 2
H82B H -0.155990 0.148581 0.020257 0.045 Uiso 0.586(13) 1 calc R U P B 2
C83B C -0.1083(4) 0.0488(13) 0.0038(4) 0.034(2) Uani 0.586(13) 1 d D U P B 2
H83B H -0.129666 0.031023 -0.027972 0.041 Uiso 0.586(13) 1 calc R U P B 2
C84B C -0.0617(5) 0.0050(14) 0.0218(4) 0.034(2) Uani 0.586(13) 1 d D U P B 2
H84B H -0.051166 -0.041160 0.001665 0.041 Uiso 0.586(13) 1 calc R U P B 2
C85B C -0.0293(4) 0.0268(18) 0.0689(5) 0.0318(19) Uani 0.586(13) 1 d D U P B 2
C86B C 0.0202(4) -0.0255(12) 0.0884(6) 0.038(2) Uani 0.586(13) 1 d D U P B 2
C87B C 0.0275(5) -0.1490(11) 0.0837(5) 0.042(2) Uani 0.586(13) 1 d D U P B 2
H87B H 0.000787 -0.201192 0.068106 0.050 Uiso 0.586(13) 1 calc R U P B 2
C88B C 0.0745(5) -0.1958(13) 0.1019(5) 0.052(3) Uani 0.586(13) 1 d D U P B 2
H88B H 0.079692 -0.279799 0.098424 0.063 Uiso 0.586(13) 1 calc R U P B 2
C89B C 0.1130(5) -0.1198(14) 0.1249(5) 0.051(3) Uani 0.586(13) 1 d D U P B 2
H89B H 0.144552 -0.153418 0.138600 0.061 Uiso 0.586(13) 1 calc R U P B 2
C90B C 0.1073(5) 0.0034(14) 0.1288(5) 0.051(2) Uani 0.586(13) 1 d D U P B 2
H90B H 0.134351 0.055229 0.143544 0.061 Uiso 0.586(13) 1 calc R U P B 2
C91B C 0.0602(5) 0.0499(14) 0.1101(6) 0.044(3) Uani 0.586(13) 1 d D U P B 2
H91B H 0.055408 0.134739 0.112275 0.053 Uiso 0.586(13) 1 calc R U P B 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 O2 2.264(3) 2_645 ?
Pb1 O1 2.332(3) . ?
Pb1 O3 2.388(4) . ?
Pb1 Pb2 3.4136(3) . ?
Pb2 O2 2.258(3) 2_645 ?
Pb2 O1 2.311(3) . ?
Pb2 O5B 2.383(12) . ?
Pb2 O5 2.493(5) . ?
Pb3 O1 2.272(3) . ?
Pb3 O2 2.347(3) . ?
Pb3 O7 2.391(3) . ?
Pb3 O8 2.685(4) . ?
Pb3 Pb4 3.5556(3) . ?
Pb4 O1 2.286(3) . ?
Pb4 O2 2.310(3) . ?
Pb4 O10 2.479(4) . ?
Pb4 O9 2.603(4) . ?
Pb5 O12 2.268(3) 2 ?
Pb5 O11 2.279(3) . ?
Pb5 O13 2.396(4) . ?
Pb5 Pb6 3.4791(3) . ?
Pb6 O11 2.284(3) . ?
Pb6 O12 2.344(3) 2 ?
Pb6 O15 2.485(4) . ?
Pb6 O17B 2.731(13) . ?
Pb7 O12 2.270(3) . ?
Pb7 O11 2.286(3) . ?
Pb7 O17B 2.442(12) . ?
Pb7 O17 2.55(2) . ?
Pb7 O18 2.61(3) . ?
Pb7 O18B 2.688(18) . ?
Pb7 Pb8 3.5210(3) . ?
Pb8 O12 2.304(3) . ?
Pb8 O11 2.335(3) . ?
Pb8 O19 2.400(3) . ?
Pb8 O18B 2.667(15) 2 ?
Pb8 O18 2.75(2) 2 ?
O3 C1 1.281(7) . ?
O4 C1 1.234(7) . ?
O7 C27 1.274(6) . ?
O8 C27 1.255(6) . ?
O9 C40 1.269(7) . ?
O10 C40 1.260(7) . ?
O13 C53 1.243(9) . ?
O14 C53 1.243(11) . ?
O15 C66 1.256(8) . ?
O16 C66 1.256(7) . ?
O19 C92 1.273(7) . ?
O20 C92 1.249(7) . ?
C1 C2 1.508(7) . ?
C2 C3 1.387(8) . ?
C2 C7 1.408(8) . ?
C3 C4 1.391(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.484(8) . ?
C8 C13 1.394(8) . ?
C8 C9 1.398(8) . ?
C9 C10 1.380(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C27 C28 1.509(7) . ?
C28 C29 1.391(8) . ?
C28 C33 1.408(8) . ?
C29 C30 1.379(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.489(8) . ?
C34 C35 1.378(10) . ?
C34 C39 1.393(9) . ?
C35 C36 1.386(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.485(7) . ?
C41 C42 1.386(8) . ?
C41 C46 1.417(7) . ?
C42 C43 1.388(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.397(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.484(8) . ?
C47 C48 1.395(9) . ?
C47 C52 1.399(8) . ?
C48 C49 1.396(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.361(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.513(9) . ?
C54 C55 1.376(11) . ?
C54 C59 1.412(10) . ?
C55 C56 1.381(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.373(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(13) . ?
C57 H57 0.9500 . ?
C58 C59 1.404(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.483(11) . ?
C60 C61 1.386(11) . ?
C60 C65 1.394(9) . ?
C61 C62 1.360(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.384(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(11) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.508(8) . ?
C67 C68 1.379(10) . ?
C67 C72 1.404(8) . ?
C68 C69 1.386(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.368(14) . ?
C69 H69 0.9500 . ?
C70 C71 1.374(14) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.470(11) . ?
C73 C78 1.394(10) . ?
C73 C74 1.419(10) . ?
C74 C75 1.370(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.384(14) . ?
C75 H75 0.9500 . ?
C76 C77 1.390(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.387(11) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C92 C93 1.499(7) . ?
C93 C94 1.397(8) . ?
C93 C98 1.401(8) . ?
C94 C95 1.383(8) . ?
C94 H94 0.9500 . ?
C95 C96 1.376(10) . ?
C95 H95 0.9500 . ?
C96 C97 1.379(10) . ?
C96 H96 0.9500 . ?
C97 C98 1.403(7) . ?
C97 H97 0.9500 . ?
C98 C99 1.483(8) . ?
C99 C104 1.392(9) . ?
C99 C100 1.408(10) . ?
C100 C101 1.374(11) . ?
C100 H100 0.9500 . ?
C101 C102 1.379(14) . ?
C101 H101 0.9500 . ?
C102 C103 1.378(14) . ?
C102 H102 0.9500 . ?
C103 C104 1.386(9) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
O5 C14 1.261(9) . ?
C14 O6 1.231(9) . ?
C14 C15 1.504(9) . ?
C15 C16 1.393(10) . ?
C15 C20 1.409(9) . ?
C16 C17 1.380(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.485(10) . ?
C21 C22 1.390(11) . ?
C21 C26 1.392(12) . ?
C22 C23 1.397(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O5B C14B 1.254(14) . ?
C14B O6B 1.245(14) . ?
C14B C15B 1.514(13) . ?
C15B C16B 1.397(14) . ?
C15B C20B 1.401(14) . ?
C16B C17B 1.373(15) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.393(17) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.367(16) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.405(14) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.488(14) . ?
C21B C22B 1.390(15) . ?
C21B C26B 1.392(15) . ?
C22B C23B 1.395(17) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.370(18) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.376(18) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.408(15) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
O17 C79 1.246(14) . ?
C79 O18 1.262(14) . ?
C79 C80 1.498(12) . ?
C80 C81 1.395(13) . ?
C80 C85 1.401(13) . ?
C81 C82 1.380(14) . ?
C81 H81 0.9500 . ?
C82 C83 1.385(15) . ?
C82 H82 0.9500 . ?
C83 C84 1.374(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.391(13) . ?
C84 H84 0.9500 . ?
C85 C86 1.482(13) . ?
C86 C87 1.388(14) . ?
C86 C91 1.396(15) . ?
C87 C88 1.392(16) . ?
C87 H87 0.9500 . ?
C88 C89 1.372(18) . ?
C88 H88 0.9500 . ?
C89 C90 1.390(18) . ?
C89 H89 0.9500 . ?
C90 C91 1.413(14) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
O17B C79B 1.246(12) . ?
C79B O18B 1.254(13) . ?
C79B C80B 1.496(10) . ?
C80B C85B 1.394(11) . ?
C80B C81B 1.397(11) . ?
C81B C82B 1.380(12) . ?
C81B H81B 0.9500 . ?
C82B C83B 1.389(13) . ?
C82B H82B 0.9500 . ?
C83B C84B 1.380(13) . ?
C83B H83B 0.9500 . ?
C84B C85B 1.406(11) . ?
C84B H84B 0.9500 . ?
C85B C86B 1.490(11) . ?
C86B C87B 1.392(12) . ?
C86B C91B 1.395(13) . ?
C87B C88B 1.400(14) . ?
C87B H87B 0.9500 . ?
C88B C89B 1.378(16) . ?
C88B H88B 0.9500 . ?
C89B C90B 1.375(16) . ?
C89B H89B 0.9500 . ?
C90B C91B 1.404(12) . ?
C90B H90B 0.9500 . ?
C91B H91B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pb1 O1 77.23(12) 2_645 . ?
O2 Pb1 O3 90.16(14) 2_645 . ?
O1 Pb1 O3 79.49(13) . . ?
O2 Pb1 Pb2 40.93(8) 2_645 . ?
O1 Pb1 Pb2 42.43(8) . . ?
O3 Pb1 Pb2 100.41(11) . . ?
O2 Pb2 O1 77.76(12) 2_645 . ?
O2 Pb2 O5B 69.3(3) 2_645 . ?
O1 Pb2 O5B 86.8(3) . . ?
O2 Pb2 O5 82.29(16) 2_645 . ?
O1 Pb2 O5 67.09(15) . . ?
O2 Pb2 Pb1 41.05(8) 2_645 . ?
O1 Pb2 Pb1 42.90(8) . . ?
O5B Pb2 Pb1 57.8(3) . . ?
O5 Pb2 Pb1 53.84(13) . . ?
O1 Pb3 O2 75.73(12) . . ?
O1 Pb3 O7 88.09(13) . . ?
O2 Pb3 O7 75.03(11) . . ?
O1 Pb3 O8 77.86(12) . . ?
O2 Pb3 O8 119.95(11) . . ?
O7 Pb3 O8 51.09(12) . . ?
O1 Pb3 Pb4 38.88(8) . . ?
O2 Pb3 Pb4 39.84(8) . . ?
O7 Pb3 Pb4 68.01(9) . . ?
O8 Pb3 Pb4 90.77(9) . . ?
O1 Pb4 O2 76.17(12) . . ?
O1 Pb4 O10 99.87(12) . . ?
O2 Pb4 O10 78.60(12) . . ?
O1 Pb4 O9 73.04(12) . . ?
O2 Pb4 O9 113.01(12) . . ?
O10 Pb4 O9 51.25(13) . . ?
O1 Pb4 Pb3 38.58(9) . . ?
O2 Pb4 Pb3 40.61(8) . . ?
O10 Pb4 Pb3 100.57(9) . . ?
O9 Pb4 Pb3 102.75(9) . . ?
O12 Pb5 O11 76.71(12) 2 . ?
O12 Pb5 O13 78.82(14) 2 . ?
O11 Pb5 O13 95.46(17) . . ?
O12 Pb5 Pb6 41.86(8) 2 . ?
O11 Pb5 Pb6 40.36(8) . . ?
O13 Pb5 Pb6 70.95(14) . . ?
O11 Pb6 O12 75.13(12) . 2 ?
O11 Pb6 O15 98.25(13) . . ?
O12 Pb6 O15 82.13(12) 2 . ?
O11 Pb6 O17B 73.3(3) . . ?
O12 Pb6 O17B 143.5(3) 2 . ?
O15 Pb6 O17B 120.0(3) . . ?
O11 Pb6 Pb5 40.26(9) . . ?
O12 Pb6 Pb5 40.23(8) 2 . ?
O15 Pb6 Pb5 105.44(10) . . ?
O17B Pb6 Pb5 103.4(3) . . ?
O12 Pb7 O11 78.34(12) . . ?
O12 Pb7 O17B 91.6(3) . . ?
O11 Pb7 O17B 79.2(3) . . ?
O12 Pb7 O17 81.2(5) . . ?
O11 Pb7 O17 77.7(4) . . ?
O12 Pb7 O18 82.8(5) . . ?
O11 Pb7 O18 126.0(4) . . ?
O17 Pb7 O18 49.4(4) . . ?
O12 Pb7 O18B 75.9(3) . . ?
O11 Pb7 O18B 121.1(3) . . ?
O17B Pb7 O18B 50.1(3) . . ?
O12 Pb7 Pb8 40.02(9) . . ?
O11 Pb7 Pb8 40.88(9) . . ?
O17B Pb7 Pb8 95.0(3) . . ?
O17 Pb7 Pb8 87.4(4) . . ?
O18 Pb7 Pb8 115.8(5) . . ?
O18B Pb7 Pb8 108.5(3) . . ?
O12 Pb8 O11 76.68(12) . . ?
O12 Pb8 O19 89.08(13) . . ?
O11 Pb8 O19 73.11(12) . . ?
O12 Pb8 O18B 150.3(3) . 2 ?
O11 Pb8 O18B 75.5(4) . 2 ?
O19 Pb8 O18B 73.2(3) . 2 ?
O12 Pb8 O18 157.0(5) . 2 ?
O11 Pb8 O18 81.1(5) . 2 ?
O19 Pb8 O18 78.9(4) . 2 ?
O12 Pb8 Pb7 39.32(8) . . ?
O11 Pb8 Pb7 39.85(8) . . ?
O19 Pb8 Pb7 68.37(10) . . ?
O18B Pb8 Pb7 111.0(3) 2 . ?
O18 Pb8 Pb7 117.7(5) 2 . ?
Pb3 O1 Pb4 102.54(14) . . ?
Pb3 O1 Pb2 110.37(13) . . ?
Pb4 O1 Pb2 120.50(13) . . ?
Pb3 O1 Pb1 116.63(13) . . ?
Pb4 O1 Pb1 112.97(13) . . ?
Pb2 O1 Pb1 94.66(13) . . ?
Pb2 O2 Pb1 98.03(13) 2_655 2_655 ?
Pb2 O2 Pb4 111.97(13) 2_655 . ?
Pb1 O2 Pb4 114.21(13) 2_655 . ?
Pb2 O2 Pb3 113.09(13) 2_655 . ?
Pb1 O2 Pb3 120.62(13) 2_655 . ?
Pb4 O2 Pb3 99.55(13) . . ?
C1 O3 Pb1 106.5(3) . . ?
C27 O7 Pb3 100.0(3) . . ?
C27 O8 Pb3 86.7(3) . . ?
C40 O9 Pb4 90.8(3) . . ?
C40 O10 Pb4 96.8(3) . . ?
Pb5 O11 Pb6 99.37(13) . . ?
Pb5 O11 Pb7 114.46(13) . . ?
Pb6 O11 Pb7 110.54(13) . . ?
Pb5 O11 Pb8 112.63(13) . . ?
Pb6 O11 Pb8 121.37(14) . . ?
Pb7 O11 Pb8 99.27(13) . . ?
Pb5 O12 Pb7 116.57(14) 2_545 . ?
Pb5 O12 Pb8 109.68(13) 2_545 . ?
Pb7 O12 Pb8 100.66(13) . . ?
Pb5 O12 Pb6 97.91(13) 2_545 2_545 ?
Pb7 O12 Pb6 115.61(13) . 2_545 ?
Pb8 O12 Pb6 117.18(13) . 2_545 ?
C53 O13 Pb5 125.3(5) . . ?
C66 O15 Pb6 101.9(4) . . ?
C92 O19 Pb8 103.0(3) . . ?
O4 C1 O3 123.0(5) . . ?
O4 C1 C2 121.9(5) . . ?
O3 C1 C2 115.0(5) . . ?
C3 C2 C7 121.0(5) . . ?
C3 C2 C1 116.0(5) . . ?
C7 C2 C1 123.0(5) . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.1(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 121.7(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 116.8(5) . . ?
C6 C7 C8 119.9(5) . . ?
C2 C7 C8 123.3(5) . . ?
C13 C8 C9 117.7(6) . . ?
C13 C8 C7 121.5(5) . . ?
C9 C8 C7 120.7(5) . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.5(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 121.3(6) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
O8 C27 O7 121.3(5) . . ?
O8 C27 C28 118.1(5) . . ?
O7 C27 C28 120.4(5) . . ?
C29 C28 C33 119.8(5) . . ?
C29 C28 C27 116.7(5) . . ?
C33 C28 C27 123.3(5) . . ?
C30 C29 C28 121.6(6) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 119.0(6) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C32 120.6(6) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 118.2(5) . . ?
C32 C33 C34 117.6(5) . . ?
C28 C33 C34 124.2(5) . . ?
C35 C34 C39 118.6(6) . . ?
C35 C34 C33 121.3(6) . . ?
C39 C34 C33 120.0(6) . . ?
C34 C35 C36 121.1(7) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.5(7) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 120.5(6) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 119.8(7) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C34 120.5(6) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
O10 C40 O9 120.9(5) . . ?
O10 C40 C41 120.0(5) . . ?
O9 C40 C41 119.0(5) . . ?
C42 C41 C46 121.0(5) . . ?
C42 C41 C40 118.8(5) . . ?
C46 C41 C40 120.1(5) . . ?
C41 C42 C43 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 120.3(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C45 119.1(5) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 122.1(6) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C41 117.3(5) . . ?
C45 C46 C47 121.4(5) . . ?
C41 C46 C47 121.3(5) . . ?
C48 C47 C52 119.5(5) . . ?
C48 C47 C46 119.8(5) . . ?
C52 C47 C46 120.7(6) . . ?
C47 C48 C49 119.9(6) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 119.9(7) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.4(6) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 121.3(7) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 118.9(6) . . ?
C51 C52 H52 120.6 . . ?
C47 C52 H52 120.6 . . ?
O14 C53 O13 121.6(7) . . ?
O14 C53 C54 120.7(7) . . ?
O13 C53 C54 117.7(7) . . ?
C55 C54 C59 120.0(6) . . ?
C55 C54 C53 117.7(6) . . ?
C59 C54 C53 122.1(7) . . ?
C54 C55 C56 121.2(8) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C57 C56 C55 120.0(9) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 119.5(7) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C59 122.0(7) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
C58 C59 C54 117.2(7) . . ?
C58 C59 C60 118.9(7) . . ?
C54 C59 C60 123.7(6) . . ?
C61 C60 C65 118.1(8) . . ?
C61 C60 C59 120.2(7) . . ?
C65 C60 C59 121.7(7) . . ?
C62 C61 C60 120.4(8) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C63 121.8(7) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C64 C63 C62 118.6(8) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 H63 120.7 . . ?
C65 C64 C63 119.9(8) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C60 121.3(7) . . ?
C64 C65 H65 119.4 . . ?
C60 C65 H65 119.4 . . ?
O15 C66 O16 123.3(5) . . ?
O15 C66 C67 117.7(5) . . ?
O16 C66 C67 118.9(6) . . ?
C68 C67 C72 120.3(6) . . ?
C68 C67 C66 117.6(6) . . ?
C72 C67 C66 122.0(6) . . ?
C67 C68 C69 119.6(7) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C70 C69 C68 120.9(9) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C69 C70 C71 119.3(7) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C70 C71 C72 121.8(7) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C71 C72 C67 118.0(7) . . ?
C71 C72 C73 120.0(6) . . ?
C67 C72 C73 121.9(5) . . ?
C78 C73 C74 117.1(7) . . ?
C78 C73 C72 121.1(6) . . ?
C74 C73 C72 121.8(7) . . ?
C75 C74 C73 121.8(8) . . ?
C75 C74 H74 119.1 . . ?
C73 C74 H74 119.1 . . ?
C74 C75 C76 120.6(8) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C77 118.5(9) . . ?
C75 C76 H76 120.7 . . ?
C77 C76 H76 120.7 . . ?
C78 C77 C76 121.5(9) . . ?
C78 C77 H77 119.2 . . ?
C76 C77 H77 119.2 . . ?
C77 C78 C73 120.6(7) . . ?
C77 C78 H78 119.7 . . ?
C73 C78 H78 119.7 . . ?
O20 C92 O19 121.4(5) . . ?
O20 C92 C93 119.6(5) . . ?
O19 C92 C93 118.9(5) . . ?
C94 C93 C98 118.9(5) . . ?
C94 C93 C92 117.2(5) . . ?
C98 C93 C92 123.9(5) . . ?
C95 C94 C93 122.1(6) . . ?
C95 C94 H94 119.0 . . ?
C93 C94 H94 119.0 . . ?
C96 C95 C94 118.7(6) . . ?
C96 C95 H95 120.7 . . ?
C94 C95 H95 120.7 . . ?
C95 C96 C97 120.6(5) . . ?
C95 C96 H96 119.7 . . ?
C97 C96 H96 119.7 . . ?
C96 C97 C98 121.3(6) . . ?
C96 C97 H97 119.4 . . ?
C98 C97 H97 119.4 . . ?
C93 C98 C97 118.4(6) . . ?
C93 C98 C99 123.5(5) . . ?
C97 C98 C99 118.0(5) . . ?
C104 C99 C100 118.4(6) . . ?
C104 C99 C98 121.3(6) . . ?
C100 C99 C98 120.0(6) . . ?
C101 C100 C99 120.7(8) . . ?
C101 C100 H100 119.7 . . ?
C99 C100 H100 119.7 . . ?
C100 C101 C102 119.7(8) . . ?
C100 C101 H101 120.1 . . ?
C102 C101 H101 120.1 . . ?
C103 C102 C101 120.9(7) . . ?
C103 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
C102 C103 C104 119.6(8) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C103 C104 C99 120.6(7) . . ?
C103 C104 H104 119.7 . . ?
C99 C104 H104 119.7 . . ?
C14 O5 Pb2 108.6(5) . . ?
O6 C14 O5 122.8(7) . . ?
O6 C14 C15 118.7(7) . . ?
O5 C14 C15 118.4(7) . . ?
C16 C15 C20 120.7(7) . . ?
C16 C15 C14 118.6(7) . . ?
C20 C15 C14 120.3(7) . . ?
C17 C16 C15 120.0(8) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.0(8) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 120.7(8) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.9(9) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 116.9(8) . . ?
C19 C20 C21 119.7(8) . . ?
C15 C20 C21 123.4(8) . . ?
C22 C21 C26 118.8(9) . . ?
C22 C21 C20 120.9(10) . . ?
C26 C21 C20 119.8(10) . . ?
C21 C22 C23 121.4(10) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 118.9(10) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 121.0(9) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 120.0(10) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 119.7(10) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C14B O5B Pb2 116.5(10) . . ?
O6B C14B O5B 124.3(13) . . ?
O6B C14B C15B 119.8(14) . . ?
O5B C14B C15B 115.7(14) . . ?
C16B C15B C20B 119.5(13) . . ?
C16B C15B C14B 113.0(13) . . ?
C20B C15B C14B 127.4(14) . . ?
C17B C16B C15B 122.2(16) . . ?
C17B C16B H16B 118.9 . . ?
C15B C16B H16B 118.9 . . ?
C16B C17B C18B 117.7(15) . . ?
C16B C17B H17B 121.2 . . ?
C18B C17B H17B 121.2 . . ?
C19B C18B C17B 119.9(15) . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C19B C20B 122.7(15) . . ?
C18B C19B H19B 118.7 . . ?
C20B C19B H19B 118.7 . . ?
C15B C20B C19B 116.0(14) . . ?
C15B C20B C21B 125.3(15) . . ?
C19B C20B C21B 117.2(17) . . ?
C22B C21B C26B 118.0(15) . . ?
C22B C21B C20B 121.7(17) . . ?
C26B C21B C20B 119.8(18) . . ?
C21B C22B C23B 121.2(17) . . ?
C21B C22B H22B 119.4 . . ?
C23B C22B H22B 119.4 . . ?
C24B C23B C22B 119.4(17) . . ?
C24B C23B H23B 120.3 . . ?
C22B C23B H23B 120.3 . . ?
C23B C24B C25B 121.3(17) . . ?
C23B C24B H24B 119.4 . . ?
C25B C24B H24B 119.4 . . ?
C24B C25B C26B 118.8(17) . . ?
C24B C25B H25B 120.6 . . ?
C26B C25B H25B 120.6 . . ?
C21B C26B C25B 120.9(17) . . ?
C21B C26B H26B 119.5 . . ?
C25B C26B H26B 119.5 . . ?
C79 O17 Pb7 96.1(14) . . ?
O17 C79 O18 118.9(16) . . ?
O17 C79 C80 121.1(15) . . ?
O18 C79 C80 119.9(16) . . ?
C79 O18 Pb7 92.5(15) . . ?
C79 O18 Pb8 135(2) . 2_545 ?
Pb7 O18 Pb8 122.2(8) . 2_545 ?
C81 C80 C85 118.9(12) . . ?
C81 C80 C79 120.2(16) . . ?
C85 C80 C79 120.0(14) . . ?
C82 C81 C80 121.6(14) . . ?
C82 C81 H81 119.2 . . ?
C80 C81 H81 119.2 . . ?
C81 C82 C83 118.8(13) . . ?
C81 C82 H82 120.6 . . ?
C83 C82 H82 120.6 . . ?
C84 C83 C82 120.3(12) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C85 121.4(13) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.3 . . ?
C84 C85 C80 118.6(11) . . ?
C84 C85 C86 119.5(13) . . ?
C80 C85 C86 121.5(13) . . ?
C87 C86 C91 120.4(12) . . ?
C87 C86 C85 120.1(14) . . ?
C91 C86 C85 119.4(14) . . ?
C86 C87 C88 121.7(15) . . ?
C86 C87 H87 119.2 . . ?
C88 C87 H87 119.2 . . ?
C89 C88 C87 116.3(15) . . ?
C89 C88 H88 121.9 . . ?
C87 C88 H88 121.9 . . ?
C88 C89 C90 125.2(15) . . ?
C88 C89 H89 117.4 . . ?
C90 C89 H89 117.4 . . ?
C89 C90 C91 117.0(15) . . ?
C89 C90 H90 121.5 . . ?
C91 C90 H90 121.5 . . ?
C86 C91 C90 119.4(14) . . ?
C86 C91 H91 120.3 . . ?
C90 C91 H91 120.3 . . ?
C79B O17B Pb7 99.0(8) . . ?
C79B O17B Pb6 164.4(14) . . ?
Pb7 O17B Pb6 92.9(4) . . ?
O17B C79B O18B 121.6(12) . . ?
O17B C79B C80B 118.8(13) . . ?
O18B C79B C80B 119.5(15) . . ?
C79B O18B Pb7 87.2(11) . . ?
Pb8 O18B Pb7 122.5(6) 2_545 . ?
C85B C80B C81B 121.7(9) . . ?
C85B C80B C79B 122.4(11) . . ?
C81B C80B C79B 115.8(11) . . ?
C82B C81B C80B 119.5(10) . . ?
C82B C81B H81B 120.3 . . ?
C80B C81B H81B 120.3 . . ?
C81B C82B C83B 120.1(10) . . ?
C81B C82B H82B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C84B C83B C82B 119.7(9) . . ?
C84B C83B H83B 120.1 . . ?
C82B C83B H83B 120.1 . . ?
C83B C84B C85B 121.9(10) . . ?
C83B C84B H84B 119.1 . . ?
C85B C84B H84B 119.1 . . ?
C80B C85B C84B 116.8(9) . . ?
C80B C85B C86B 121.8(9) . . ?
C84B C85B C86B 121.3(10) . . ?
C87B C86B C91B 119.0(10) . . ?
C87B C86B C85B 120.7(11) . . ?
C91B C86B C85B 120.3(11) . . ?
C86B C87B C88B 119.7(11) . . ?
C86B C87B H87B 120.2 . . ?
C88B C87B H87B 120.2 . . ?
C89B C88B C87B 119.8(11) . . ?
C89B C88B H88B 120.1 . . ?
C87B C88B H88B 120.1 . . ?
C90B C89B C88B 122.0(11) . . ?
C90B C89B H89B 119.0 . . ?
C88B C89B H89B 119.0 . . ?
C89B C90B C91B 117.8(12) . . ?
C89B C90B H90B 121.1 . . ?
C91B C90B H90B 121.1 . . ?
C86B C91B C90B 121.6(11) . . ?
C86B C91B H91B 119.2 . . ?
C90B C91B H91B 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 O3 C1 O4 17.9(7) . . . . ?
Pb1 O3 C1 C2 -163.4(4) . . . . ?
O4 C1 C2 C3 109.3(7) . . . . ?
O3 C1 C2 C3 -69.5(8) . . . . ?
O4 C1 C2 C7 -71.8(8) . . . . ?
O3 C1 C2 C7 109.4(7) . . . . ?
C7 C2 C3 C4 0.8(12) . . . . ?
C1 C2 C3 C4 179.7(7) . . . . ?
C2 C3 C4 C5 -0.3(14) . . . . ?
C3 C4 C5 C6 -0.1(15) . . . . ?
C4 C5 C6 C7 0.0(14) . . . . ?
C5 C6 C7 C2 0.4(11) . . . . ?
C5 C6 C7 C8 -177.1(7) . . . . ?
C3 C2 C7 C6 -0.8(10) . . . . ?
C1 C2 C7 C6 -179.6(6) . . . . ?
C3 C2 C7 C8 176.6(6) . . . . ?
C1 C2 C7 C8 -2.3(10) . . . . ?
C6 C7 C8 C13 137.0(6) . . . . ?
C2 C7 C8 C13 -40.3(9) . . . . ?
C6 C7 C8 C9 -40.8(9) . . . . ?
C2 C7 C8 C9 141.9(6) . . . . ?
C13 C8 C9 C10 0.0(9) . . . . ?
C7 C8 C9 C10 177.8(6) . . . . ?
C8 C9 C10 C11 -1.4(11) . . . . ?
C9 C10 C11 C12 1.8(12) . . . . ?
C10 C11 C12 C13 -0.7(11) . . . . ?
C11 C12 C13 C8 -0.7(10) . . . . ?
C9 C8 C13 C12 1.1(9) . . . . ?
C7 C8 C13 C12 -176.8(6) . . . . ?
Pb3 O8 C27 O7 -9.2(5) . . . . ?
Pb3 O8 C27 C28 166.2(4) . . . . ?
Pb3 O7 C27 O8 10.4(5) . . . . ?
Pb3 O7 C27 C28 -164.8(4) . . . . ?
O8 C27 C28 C29 -21.2(8) . . . . ?
O7 C27 C28 C29 154.2(5) . . . . ?
O8 C27 C28 C33 164.2(5) . . . . ?
O7 C27 C28 C33 -20.4(8) . . . . ?
C33 C28 C29 C30 2.5(9) . . . . ?
C27 C28 C29 C30 -172.4(6) . . . . ?
C28 C29 C30 C31 -0.4(10) . . . . ?
C29 C30 C31 C32 -0.8(11) . . . . ?
C30 C31 C32 C33 0.0(11) . . . . ?
C31 C32 C33 C28 2.0(10) . . . . ?
C31 C32 C33 C34 -176.6(6) . . . . ?
C29 C28 C33 C32 -3.2(9) . . . . ?
C27 C28 C33 C32 171.3(6) . . . . ?
C29 C28 C33 C34 175.3(6) . . . . ?
C27 C28 C33 C34 -10.2(9) . . . . ?
C32 C33 C34 C35 -51.5(8) . . . . ?
C28 C33 C34 C35 130.0(7) . . . . ?
C32 C33 C34 C39 123.9(6) . . . . ?
C28 C33 C34 C39 -54.6(8) . . . . ?
C39 C34 C35 C36 2.7(9) . . . . ?
C33 C34 C35 C36 178.2(6) . . . . ?
C34 C35 C36 C37 -1.6(11) . . . . ?
C35 C36 C37 C38 -0.2(11) . . . . ?
C36 C37 C38 C39 0.8(10) . . . . ?
C37 C38 C39 C34 0.4(9) . . . . ?
C35 C34 C39 C38 -2.1(8) . . . . ?
C33 C34 C39 C38 -177.6(5) . . . . ?
Pb4 O10 C40 O9 5.5(5) . . . . ?
Pb4 O10 C40 C41 -176.9(4) . . . . ?
Pb4 O9 C40 O10 -5.2(5) . . . . ?
Pb4 O9 C40 C41 177.2(4) . . . . ?
O10 C40 C41 C42 -66.6(7) . . . . ?
O9 C40 C41 C42 110.9(6) . . . . ?
O10 C40 C41 C46 116.6(6) . . . . ?
O9 C40 C41 C46 -65.8(7) . . . . ?
C46 C41 C42 C43 2.0(9) . . . . ?
C40 C41 C42 C43 -174.7(6) . . . . ?
C41 C42 C43 C44 -0.8(10) . . . . ?
C42 C43 C44 C45 -1.0(10) . . . . ?
C43 C44 C45 C46 1.6(10) . . . . ?
C44 C45 C46 C41 -0.4(9) . . . . ?
C44 C45 C46 C47 -179.6(6) . . . . ?
C42 C41 C46 C45 -1.4(8) . . . . ?
C40 C41 C46 C45 175.3(5) . . . . ?
C42 C41 C46 C47 177.8(5) . . . . ?
C40 C41 C46 C47 -5.5(8) . . . . ?
C45 C46 C47 C48 -47.3(8) . . . . ?
C41 C46 C47 C48 133.5(6) . . . . ?
C45 C46 C47 C52 131.5(6) . . . . ?
C41 C46 C47 C52 -47.7(7) . . . . ?
C52 C47 C48 C49 0.7(8) . . . . ?
C46 C47 C48 C49 179.6(5) . . . . ?
C47 C48 C49 C50 -0.3(9) . . . . ?
C48 C49 C50 C51 0.5(10) . . . . ?
C49 C50 C51 C52 -0.9(10) . . . . ?
C50 C51 C52 C47 1.3(9) . . . . ?
C48 C47 C52 C51 -1.1(8) . . . . ?
C46 C47 C52 C51 -180.0(5) . . . . ?
Pb5 O13 C53 O14 23.6(10) . . . . ?
Pb5 O13 C53 C54 -159.0(4) . . . . ?
O14 C53 C54 C55 -139.9(8) . . . . ?
O13 C53 C54 C55 42.6(9) . . . . ?
O14 C53 C54 C59 35.8(10) . . . . ?
O13 C53 C54 C59 -141.7(7) . . . . ?
C59 C54 C55 C56 -2.1(11) . . . . ?
C53 C54 C55 C56 173.6(7) . . . . ?
C54 C55 C56 C57 0.8(13) . . . . ?
C55 C56 C57 C58 1.6(14) . . . . ?
C56 C57 C58 C59 -2.6(13) . . . . ?
C57 C58 C59 C54 1.2(12) . . . . ?
C57 C58 C59 C60 175.9(7) . . . . ?
C55 C54 C59 C58 1.1(10) . . . . ?
C53 C54 C59 C58 -174.4(7) . . . . ?
C55 C54 C59 C60 -173.3(7) . . . . ?
C53 C54 C59 C60 11.1(11) . . . . ?
C58 C59 C60 C61 47.1(9) . . . . ?
C54 C59 C60 C61 -138.5(7) . . . . ?
C58 C59 C60 C65 -130.0(7) . . . . ?
C54 C59 C60 C65 44.4(10) . . . . ?
C65 C60 C61 C62 -1.1(10) . . . . ?
C59 C60 C61 C62 -178.4(7) . . . . ?
C60 C61 C62 C63 0.8(11) . . . . ?
C61 C62 C63 C64 0.3(11) . . . . ?
C62 C63 C64 C65 -1.1(10) . . . . ?
C63 C64 C65 C60 0.7(10) . . . . ?
C61 C60 C65 C64 0.4(10) . . . . ?
C59 C60 C65 C64 177.6(6) . . . . ?
Pb6 O15 C66 O16 18.9(6) . . . . ?
Pb6 O15 C66 C67 -163.0(4) . . . . ?
O15 C66 C67 C68 -118.0(7) . . . . ?
O16 C66 C67 C68 60.1(8) . . . . ?
O15 C66 C67 C72 59.7(8) . . . . ?
O16 C66 C67 C72 -122.2(7) . . . . ?
C72 C67 C68 C69 -3.8(12) . . . . ?
C66 C67 C68 C69 173.9(7) . . . . ?
C67 C68 C69 C70 2.4(14) . . . . ?
C68 C69 C70 C71 -0.8(14) . . . . ?
C69 C70 C71 C72 0.5(14) . . . . ?
C70 C71 C72 C67 -1.9(11) . . . . ?
C70 C71 C72 C73 174.6(7) . . . . ?
C68 C67 C72 C71 3.5(10) . . . . ?
C66 C67 C72 C71 -174.0(6) . . . . ?
C68 C67 C72 C73 -172.9(7) . . . . ?
C66 C67 C72 C73 9.5(10) . . . . ?
C71 C72 C73 C78 -133.6(7) . . . . ?
C67 C72 C73 C78 42.8(9) . . . . ?
C71 C72 C73 C74 44.9(9) . . . . ?
C67 C72 C73 C74 -138.7(7) . . . . ?
C78 C73 C74 C75 -0.8(10) . . . . ?
C72 C73 C74 C75 -179.4(6) . . . . ?
C73 C74 C75 C76 0.4(11) . . . . ?
C74 C75 C76 C77 -0.4(12) . . . . ?
C75 C76 C77 C78 0.7(12) . . . . ?
C76 C77 C78 C73 -1.1(11) . . . . ?
C74 C73 C78 C77 1.1(10) . . . . ?
C72 C73 C78 C77 179.7(6) . . . . ?
Pb8 O19 C92 O20 14.5(6) . . . . ?
Pb8 O19 C92 C93 -161.1(4) . . . . ?
O20 C92 C93 C94 -24.8(9) . . . . ?
O19 C92 C93 C94 150.8(6) . . . . ?
O20 C92 C93 C98 158.3(6) . . . . ?
O19 C92 C93 C98 -26.0(9) . . . . ?
C98 C93 C94 C95 2.1(10) . . . . ?
C92 C93 C94 C95 -174.9(6) . . . . ?
C93 C94 C95 C96 1.2(10) . . . . ?
C94 C95 C96 C97 -3.1(11) . . . . ?
C95 C96 C97 C98 1.7(11) . . . . ?
C94 C93 C98 C97 -3.4(9) . . . . ?
C92 C93 C98 C97 173.4(6) . . . . ?
C94 C93 C98 C99 174.4(6) . . . . ?
C92 C93 C98 C99 -8.8(10) . . . . ?
C96 C97 C98 C93 1.6(10) . . . . ?
C96 C97 C98 C99 -176.3(6) . . . . ?
C93 C98 C99 C104 -53.2(8) . . . . ?
C97 C98 C99 C104 124.7(6) . . . . ?
C93 C98 C99 C100 132.4(6) . . . . ?
C97 C98 C99 C100 -49.8(8) . . . . ?
C104 C99 C100 C101 2.2(8) . . . . ?
C98 C99 C100 C101 176.9(5) . . . . ?
C99 C100 C101 C102 -1.5(9) . . . . ?
C100 C101 C102 C103 0.4(10) . . . . ?
C101 C102 C103 C104 -0.2(10) . . . . ?
C102 C103 C104 C99 1.1(9) . . . . ?
C100 C99 C104 C103 -2.0(8) . . . . ?
C98 C99 C104 C103 -176.6(5) . . . . ?
Pb2 O5 C14 O6 -0.2(10) . . . . ?
Pb2 O5 C14 C15 177.0(6) . . . . ?
O6 C14 C15 C16 133.9(10) . . . . ?
O5 C14 C15 C16 -43.4(14) . . . . ?
O6 C14 C15 C20 -38.3(15) . . . . ?
O5 C14 C15 C20 144.4(11) . . . . ?
C20 C15 C16 C17 8.9(19) . . . . ?
C14 C15 C16 C17 -163.2(11) . . . . ?
C15 C16 C17 C18 -1.8(18) . . . . ?
C16 C17 C18 C19 -3.7(18) . . . . ?
C17 C18 C19 C20 2.2(19) . . . . ?
C18 C19 C20 C15 5(2) . . . . ?
C18 C19 C20 C21 -172.4(14) . . . . ?
C16 C15 C20 C19 -10(2) . . . . ?
C14 C15 C20 C19 161.8(12) . . . . ?
C16 C15 C20 C21 166.8(14) . . . . ?
C14 C15 C20 C21 -21(2) . . . . ?
C19 C20 C21 C22 -43(2) . . . . ?
C15 C20 C21 C22 139.6(16) . . . . ?
C19 C20 C21 C26 128.9(19) . . . . ?
C15 C20 C21 C26 -48(2) . . . . ?
C26 C21 C22 C23 1(2) . . . . ?
C20 C21 C22 C23 173.6(13) . . . . ?
C21 C22 C23 C24 0.0(18) . . . . ?
C22 C23 C24 C25 1.0(16) . . . . ?
C23 C24 C25 C26 -3.0(18) . . . . ?
C22 C21 C26 C25 -3(3) . . . . ?
C20 C21 C26 C25 -175.6(14) . . . . ?
C24 C25 C26 C21 4(2) . . . . ?
Pb2 O5B C14B O6B -1(2) . . . . ?
Pb2 O5B C14B C15B -175.0(11) . . . . ?
O6B C14B C15B C16B -88(3) . . . . ?
O5B C14B C15B C16B 87(3) . . . . ?
O6B C14B C15B C20B 95(3) . . . . ?
O5B C14B C15B C20B -90(3) . . . . ?
C20B C15B C16B C17B -12(4) . . . . ?
C14B C15B C16B C17B 170(3) . . . . ?
C15B C16B C17B C18B 10(4) . . . . ?
C16B C17B C18B C19B -9(4) . . . . ?
C17B C18B C19B C20B 11(4) . . . . ?
C16B C15B C20B C19B 13(5) . . . . ?
C14B C15B C20B C19B -170(3) . . . . ?
C16B C15B C20B C21B 179(3) . . . . ?
C14B C15B C20B C21B -4(5) . . . . ?
C18B C19B C20B C15B -12(5) . . . . ?
C18B C19B C20B C21B -179(3) . . . . ?
C15B C20B C21B C22B 150(4) . . . . ?
C19B C20B C21B C22B -44(5) . . . . ?
C15B C20B C21B C26B -38(6) . . . . ?
C19B C20B C21B C26B 127(4) . . . . ?
C26B C21B C22B C23B 3(6) . . . . ?
C20B C21B C22B C23B 175(3) . . . . ?
C21B C22B C23B C24B -3(4) . . . . ?
C22B C23B C24B C25B -2(4) . . . . ?
C23B C24B C25B C26B 6(5) . . . . ?
C22B C21B C26B C25B 1(6) . . . . ?
C20B C21B C26B C25B -170(3) . . . . ?
C24B C25B C26B C21B -6(6) . . . . ?
Pb7 O17 C79 O18 18(4) . . . . ?
Pb7 O17 C79 C80 -159(4) . . . . ?
O17 C79 O18 Pb7 -18(4) . . . . ?
C80 C79 O18 Pb7 160(4) . . . . ?
O17 C79 O18 Pb8 126(3) . . . 2_545 ?
C80 C79 O18 Pb8 -57(6) . . . 2_545 ?
O17 C79 C80 C81 -41(6) . . . . ?
O18 C79 C80 C81 142(4) . . . . ?
O17 C79 C80 C85 150(4) . . . . ?
O18 C79 C80 C85 -28(7) . . . . ?
C85 C80 C81 C82 -6(6) . . . . ?
C79 C80 C81 C82 -175(3) . . . . ?
C80 C81 C82 C83 1(4) . . . . ?
C81 C82 C83 C84 4(3) . . . . ?
C82 C83 C84 C85 -5(3) . . . . ?
C83 C84 C85 C80 0(4) . . . . ?
C83 C84 C85 C86 -174(2) . . . . ?
C81 C80 C85 C84 5(6) . . . . ?
C79 C80 C85 C84 175(3) . . . . ?
C81 C80 C85 C86 179(3) . . . . ?
C79 C80 C85 C86 -12(6) . . . . ?
C84 C85 C86 C87 -54(3) . . . . ?
C80 C85 C86 C87 133(3) . . . . ?
C84 C85 C86 C91 126(3) . . . . ?
C80 C85 C86 C91 -47(4) . . . . ?
C91 C86 C87 C88 -1(3) . . . . ?
C85 C86 C87 C88 179(2) . . . . ?
C86 C87 C88 C89 1(3) . . . . ?
C87 C88 C89 C90 0(3) . . . . ?
C88 C89 C90 C91 -1(3) . . . . ?
C87 C86 C91 C90 0(3) . . . . ?
C85 C86 C91 C90 -180(2) . . . . ?
C89 C90 C91 C86 1(3) . . . . ?
Pb7 O17B C79B O18B 16(3) . . . . ?
Pb6 O17B C79B O18B -123(4) . . . . ?
Pb7 O17B C79B C80B -169(2) . . . . ?
Pb6 O17B C79B C80B 52(7) . . . . ?
O17B C79B O18B Pb8 166.6(17) . . . 2_545 ?
C80B C79B O18B Pb8 -9(6) . . . 2_545 ?
O17B C79B O18B Pb7 -14(3) . . . . ?
C80B C79B O18B Pb7 170(2) . . . . ?
O17B C79B C80B C85B 129(3) . . . . ?
O18B C79B C80B C85B -56(5) . . . . ?
O17B C79B C80B C81B -47(4) . . . . ?
O18B C79B C80B C81B 128(3) . . . . ?
C85B C80B C81B C82B 7(4) . . . . ?
C79B C80B C81B C82B -177(2) . . . . ?
C80B C81B C82B C83B -4(3) . . . . ?
C81B C82B C83B C84B 0(2) . . . . ?
C82B C83B C84B C85B 2(2) . . . . ?
C81B C80B C85B C84B -5(4) . . . . ?
C79B C80B C85B C84B 180(2) . . . . ?
C81B C80B C85B C86B 179(2) . . . . ?
C79B C80B C85B C86B 3(4) . . . . ?
C83B C84B C85B C80B 0(3) . . . . ?
C83B C84B C85B C86B 177.4(15) . . . . ?
C80B C85B C86B C87B 126(2) . . . . ?
C84B C85B C86B C87B -51(2) . . . . ?
C80B C85B C86B C91B -57(3) . . . . ?
C84B C85B C86B C91B 126.7(18) . . . . ?
C91B C86B C87B C88B 2(2) . . . . ?
C85B C86B C87B C88B 179.4(13) . . . . ?
C86B C87B C88B C89B 0.8(19) . . . . ?
C87B C88B C89B C90B -3(2) . . . . ?
C88B C89B C90B C91B 3(2) . . . . ?
C87B C86B C91B C90B -3(2) . . . . ?
C85B C86B C91B C90B -180.0(15) . . . . ?
C89B C90B C91B C86B 0(2) . . . . ?

_refine_diff_density_max         0.976
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.159

####################################################################### 
# 
# 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_lead_oxide_biphenyl-2-carboxylate(3)
_database_code_depnum_ccdc_archive 'CCDC 1967359'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 O5 Pb2'
_chemical_formula_weight         824.78

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.0324(8)
_cell_length_b                   50.385(4)
_cell_length_c                   16.6466(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.0445(16)
_cell_angle_gamma                90
_cell_volume                     9201.9(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9664
_cell_measurement_theta_min      2.9379
_cell_measurement_theta_max      32.9525

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_F_000             6048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    14.653
_shelx_estimated_absorpt_T_min   0.093
_shelx_estimated_absorpt_T_max   0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0187
_exptl_absorpt_correction_T_max  0.0551
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110873
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.839
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             27578
_reflns_number_gt                20288
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2017/1 (Sheldrick, 2015, 2017), 
SHELXLE Rev859 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two of the biphentylcarboxylate ligands are disordered with a common 
occupancy ratio. Lead atom Pb8 is included in this disorder. The disordered 
moieties were restrained to have similar geometries as another well defined 
ligand of the same kind. One of the phenyl rings (C73-C78) was constrained 
to resemble an ideal hexagon (AFIX 66). Uij components of ADPs for disordered 
atoms closer to each other than 1.7 Angstrom were restrained to be similar. 
Subject to these conditions the occupancy ratio refined to 0.722(4) to 
0.278(4). The minor moieties of neighboring chains are in close contact 
with each other. The less than 50% occupancy for this ligand fragment does 
however avoid any necessary close contacts.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+60.3172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27578
_refine_ls_number_parameters     1457
_refine_ls_number_restraints     994
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.21705(2) 0.41496(2) 0.80697(2) 0.03647(6) Uani 1 1 d . . . . .
Pb2 Pb 0.29700(2) 0.34925(2) 0.83467(2) 0.03200(5) Uani 1 1 d . . . . .
Pb3 Pb 0.43624(2) 0.38610(2) 0.65574(2) 0.03059(5) Uani 1 1 d . . . . .
Pb4 Pb 0.55360(2) 0.39988(2) 0.85073(2) 0.02943(5) Uani 1 1 d . . . . .
Pb5 Pb 0.77658(2) 0.40610(2) 0.69676(2) 0.03198(5) Uani 1 1 d . . . . .
Pb6 Pb 0.70337(2) 0.34133(2) 0.72866(2) 0.02978(5) Uani 1 1 d . . . . .
Pb7 Pb 1.02493(2) 0.35757(2) 0.67206(2) 0.03089(5) Uani 1 1 d . . . . .
Pb8 Pb 0.9762(2) 0.36608(4) 0.87544(14) 0.0433(4) Uani 0.722(4) 1 d . . P A 1
Pb8B Pb 0.9737(6) 0.37050(8) 0.8720(4) 0.0294(6) Uani 0.278(4) 1 d . . P A 2
O1 O 0.1253(4) 0.37291(10) 0.7964(3) 0.0324(9) Uani 1 1 d . . . . .
O2 O 0.3735(4) 0.38726(10) 0.7856(3) 0.0293(9) Uani 1 1 d . . . . .
O3 O 0.6191(4) 0.38233(9) 0.7363(3) 0.0287(9) Uani 1 1 d . . . . .
O4 O 0.8698(4) 0.36877(10) 0.7479(3) 0.0313(9) Uani 1 1 d . . . . .
O5 O 0.2207(5) 0.42177(14) 0.6682(4) 0.0555(16) Uani 1 1 d . . . . .
O6 O 0.0238(5) 0.41131(14) 0.6597(5) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.1128(7) 0.42154(18) 0.6311(7) 0.054(2) Uani 1 1 d . . . . .
C2 C 0.1016(8) 0.43193(19) 0.5459(7) 0.056(2) Uani 1 1 d . . . . .
C3 C 0.0907(11) 0.4143(3) 0.4824(8) 0.079(4) Uani 1 1 d . . . . .
H3 H 0.084273 0.395782 0.491656 0.095 Uiso 1 1 calc R U . . .
C4 C 0.0892(16) 0.4240(4) 0.4057(9) 0.102(5) Uani 1 1 d . . . . .
H4 H 0.078497 0.411993 0.361630 0.123 Uiso 1 1 calc R U . . .
C5 C 0.1027(15) 0.4505(4) 0.3898(9) 0.098(5) Uani 1 1 d . . . . .
H5 H 0.107240 0.456565 0.336111 0.118 Uiso 1 1 calc R U . . .
C6 C 0.1093(11) 0.4681(3) 0.4528(8) 0.076(3) Uani 1 1 d . . . . .
H6 H 0.112789 0.486528 0.441917 0.091 Uiso 1 1 calc R U . . .
C7 C 0.1111(8) 0.4594(2) 0.5341(7) 0.061(3) Uani 1 1 d . . . . .
C8 C 0.1217(9) 0.4783(2) 0.6007(7) 0.059(2) Uani 1 1 d . . . . .
C9 C 0.0480(10) 0.4772(3) 0.6639(8) 0.070(3) Uani 1 1 d . . . . .
H9 H -0.013107 0.463878 0.662826 0.084 Uiso 1 1 calc R U . . .
C10 C 0.0607(15) 0.4943(3) 0.7262(9) 0.091(4) Uani 1 1 d . . . . .
H10 H 0.010813 0.492572 0.769049 0.109 Uiso 1 1 calc R U . . .
C11 C 0.1470(17) 0.5146(3) 0.7279(12) 0.101(5) Uani 1 1 d . . . . .
H11 H 0.155880 0.526871 0.771386 0.121 Uiso 1 1 calc R U . . .
C12 C 0.2192(13) 0.5164(3) 0.6655(10) 0.085(4) Uani 1 1 d . . . . .
H12 H 0.278526 0.530122 0.666186 0.102 Uiso 1 1 calc R U . . .
C13 C 0.2068(11) 0.4988(2) 0.6023(8) 0.069(3) Uani 1 1 d . . . . .
H13 H 0.256642 0.500521 0.559348 0.083 Uiso 1 1 calc R U . . .
O7 O 0.3439(7) 0.37676(18) 0.9546(4) 0.0445(16) Uani 0.722(4) 1 d D U P A 1
O8 O 0.1617(7) 0.3679(2) 0.9915(5) 0.0567(19) Uani 0.722(4) 1 d D U P A 1
C14 C 0.2701(8) 0.3735(3) 1.0069(5) 0.0455(18) Uani 0.722(4) 1 d D U P A 1
C15 C 0.3179(10) 0.3746(2) 1.0959(5) 0.0467(18) Uani 0.722(4) 1 d D U P A 1
C16 C 0.2749(11) 0.3563(3) 1.1466(6) 0.053(2) Uani 0.722(4) 1 d D U P A 1
H16 H 0.213785 0.344130 1.125423 0.064 Uiso 0.722(4) 1 calc R U P A 1
C17 C 0.3177(11) 0.3548(3) 1.2279(6) 0.053(2) Uani 0.722(4) 1 d D U P A 1
H17 H 0.286644 0.341930 1.262054 0.064 Uiso 0.722(4) 1 calc R U P A 1
C18 C 0.4071(11) 0.3727(3) 1.2583(6) 0.053(2) Uani 0.722(4) 1 d D U P A 1
H18 H 0.438166 0.371904 1.313724 0.064 Uiso 0.722(4) 1 calc R U P A 1
C19 C 0.4505(14) 0.3912(3) 1.2096(6) 0.053(2) Uani 0.722(4) 1 d D U P A 1
H19 H 0.511898 0.403263 1.231084 0.064 Uiso 0.722(4) 1 calc R U P A 1
C20 C 0.4052(11) 0.3928(2) 1.1272(6) 0.0494(18) Uani 0.722(4) 1 d D U P A 1
C21 C 0.4494(12) 0.4156(2) 1.0804(7) 0.057(2) Uani 0.722(4) 1 d D U P A 1
C22 C 0.3662(17) 0.4313(3) 1.0355(8) 0.072(3) Uani 0.722(4) 1 d D U P A 1
H22 H 0.281450 0.427491 1.031648 0.086 Uiso 0.722(4) 1 calc R U P A 1
C23 C 0.410(2) 0.4534(4) 0.9950(10) 0.084(4) Uani 0.722(4) 1 d . U P A 1
H23 H 0.354918 0.464315 0.962137 0.101 Uiso 0.722(4) 1 calc R U P A 1
C24 C 0.522(2) 0.4588(4) 1.0021(10) 0.084(4) Uani 0.722(4) 1 d . U P A 1
H24 H 0.547721 0.474061 0.974977 0.101 Uiso 0.722(4) 1 calc R U P A 1
C25 C 0.611(2) 0.4435(4) 1.0484(10) 0.081(3) Uani 0.722(4) 1 d . U P A 1
H25 H 0.694892 0.448217 1.052833 0.098 Uiso 0.722(4) 1 calc R U P A 1
C26 C 0.5710(17) 0.4210(3) 1.0874(9) 0.067(3) Uani 0.722(4) 1 d . U P A 1
H26 H 0.627360 0.409770 1.118160 0.081 Uiso 0.722(4) 1 calc R U P A 1
O7B O 0.251(2) 0.3676(4) 0.9547(12) 0.052(3) Uani 0.278(4) 1 d D U P A 2
O8B O 0.336(2) 0.4073(4) 0.9392(11) 0.054(3) Uani 0.278(4) 1 d D U P A 2
C14B C 0.305(3) 0.3883(5) 0.9807(11) 0.049(3) Uani 0.278(4) 1 d D U P A 2
C15B C 0.350(2) 0.3898(6) 1.0706(9) 0.050(2) Uani 0.278(4) 1 d D U P A 2
C16B C 0.461(2) 0.4012(7) 1.0923(13) 0.056(3) Uani 0.278(4) 1 d D U P A 2
H16B H 0.502231 0.409855 1.052022 0.067 Uiso 0.278(4) 1 calc R U P A 2
C17B C 0.516(2) 0.4006(7) 1.1707(13) 0.058(3) Uani 0.278(4) 1 d D U P A 2
H17B H 0.597800 0.406534 1.183761 0.069 Uiso 0.278(4) 1 calc R U P A 2
C18B C 0.448(3) 0.3908(11) 1.2300(14) 0.053(3) Uani 0.278(4) 1 d D U P A 2
H18B H 0.482969 0.390273 1.284626 0.064 Uiso 0.278(4) 1 calc R U P A 2
C19B C 0.333(2) 0.3822(7) 1.2107(11) 0.053(2) Uani 0.278(4) 1 d D U P A 2
H19B H 0.285868 0.376945 1.252815 0.064 Uiso 0.278(4) 1 calc R U P A 2
C20B C 0.2799(17) 0.3807(7) 1.1303(11) 0.050(3) Uani 0.278(4) 1 d D U P A 2
C21B C 0.1462(17) 0.3749(6) 1.1155(15) 0.051(3) Uani 0.278(4) 1 d D U P A 2
C22B C 0.063(2) 0.3905(7) 1.0701(16) 0.050(4) Uani 0.278(4) 1 d D U P A 2
H22B H 0.090951 0.405790 1.044074 0.060 Uiso 0.278(4) 1 calc R U P A 2
C23B C -0.055(3) 0.3847(8) 1.0615(17) 0.051(4) Uani 0.278(4) 1 d . U P A 2
H23B H -0.109034 0.396855 1.032551 0.061 Uiso 0.278(4) 1 calc R U P A 2
C24B C -0.107(3) 0.3606(7) 1.0943(15) 0.044(4) Uani 0.278(4) 1 d . U P A 2
H24B H -0.185642 0.353322 1.079754 0.053 Uiso 0.278(4) 1 calc R U P A 2
C25B C -0.024(3) 0.3515(7) 1.1464(15) 0.045(4) Uani 0.278(4) 1 d . U P A 2
H25B H -0.055361 0.341934 1.188860 0.054 Uiso 0.278(4) 1 calc R U P A 2
C26B C 0.103(3) 0.3527(8) 1.1539(17) 0.051(3) Uani 0.278(4) 1 d . U P A 2
H26B H 0.153946 0.339891 1.182064 0.061 Uiso 0.278(4) 1 calc R U P A 2
O9 O 0.4569(5) 0.33797(11) 0.6730(4) 0.0491(14) Uani 1 1 d . . . . .
O10 O 0.2632(5) 0.34702(12) 0.6560(4) 0.0492(14) Uani 1 1 d . . . . .
C27 C 0.3491(6) 0.33076(16) 0.6566(4) 0.0342(14) Uani 1 1 d . . . . .
C28 C 0.3231(6) 0.30211(15) 0.6417(4) 0.0338(14) Uani 1 1 d . . . . .
C29 C 0.3826(7) 0.28422(17) 0.6943(5) 0.0415(16) Uani 1 1 d . . . . .
H29 H 0.443251 0.290312 0.734818 0.050 Uiso 1 1 calc R U . . .
C30 C 0.3553(9) 0.25751(18) 0.6888(5) 0.0497(19) Uani 1 1 d . . . . .
H30 H 0.395654 0.245404 0.726333 0.060 Uiso 1 1 calc R U . . .
C31 C 0.2701(9) 0.24842(19) 0.6293(6) 0.052(2) Uani 1 1 d . . . . .
H31 H 0.250411 0.230071 0.625733 0.062 Uiso 1 1 calc R U . . .
C32 C 0.2126(7) 0.26641(19) 0.5739(5) 0.0472(19) Uani 1 1 d . . . . .
H32 H 0.155254 0.260049 0.531752 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2375(6) 0.29335(16) 0.5793(4) 0.0374(15) Uani 1 1 d . . . . .
C34 C 0.1805(7) 0.31171(19) 0.5171(5) 0.0449(18) Uani 1 1 d . . . . .
C35 C 0.2497(8) 0.32987(19) 0.4792(5) 0.0471(18) Uani 1 1 d . . . . .
H35 H 0.334978 0.330855 0.494456 0.057 Uiso 1 1 calc R U . . .
C36 C 0.1971(11) 0.3466(3) 0.4196(6) 0.074(3) Uani 1 1 d . . . . .
H36 H 0.245277 0.359163 0.394791 0.088 Uiso 1 1 calc R U . . .
C37 C 0.0740(13) 0.3447(3) 0.3967(7) 0.080(4) Uani 1 1 d . . . . .
H37 H 0.037185 0.355790 0.354887 0.096 Uiso 1 1 calc R U . . .
C38 C 0.0053(11) 0.3272(3) 0.4331(7) 0.071(3) Uani 1 1 d . . . . .
H38 H -0.079732 0.326311 0.416655 0.086 Uiso 1 1 calc R U . . .
C39 C 0.0548(8) 0.3106(2) 0.4933(6) 0.055(2) Uani 1 1 d . . . . .
H39 H 0.004559 0.298464 0.518442 0.066 Uiso 1 1 calc R U . . .
O11 O 0.5435(5) 0.43383(11) 0.7450(4) 0.0436(12) Uani 1 1 d . . . . .
O12 O 0.3997(6) 0.44911(12) 0.8140(4) 0.0490(13) Uani 1 1 d . . . . .
C40 C 0.4781(7) 0.45262(15) 0.7672(5) 0.0376(15) Uani 1 1 d . . . . .
C41 C 0.5019(8) 0.48034(17) 0.7389(5) 0.0459(18) Uani 1 1 d . . . . .
C42 C 0.4890(11) 0.50062(19) 0.7939(6) 0.059(2) Uani 1 1 d . . . . .
H42 H 0.458736 0.496686 0.843909 0.070 Uiso 1 1 calc R U . . .
C43 C 0.5199(17) 0.5265(2) 0.7766(8) 0.092(5) Uani 1 1 d . . . . .
H43 H 0.510285 0.540250 0.814638 0.111 Uiso 1 1 calc R U . . .
C44 C 0.5643(16) 0.5324(2) 0.7048(8) 0.085(4) Uani 1 1 d . . . . .
H44 H 0.588726 0.550030 0.693772 0.102 Uiso 1 1 calc R U . . .
C45 C 0.5733(12) 0.5123(2) 0.6481(8) 0.070(3) Uani 1 1 d . . . . .
H45 H 0.599478 0.516564 0.597029 0.084 Uiso 1 1 calc R U . . .
C46 C 0.5445(9) 0.48632(17) 0.6651(6) 0.0501(19) Uani 1 1 d . . . . .
C47 C 0.5507(8) 0.46670(16) 0.5997(5) 0.0438(17) Uani 1 1 d . . . . .
C48 C 0.4502(8) 0.45160(15) 0.5700(5) 0.0439(17) Uani 1 1 d . . . . .
H48 H 0.376801 0.453130 0.594790 0.053 Uiso 1 1 calc R U . . .
C49 C 0.4540(9) 0.43472(19) 0.5066(6) 0.054(2) Uani 1 1 d . . . . .
H49 H 0.383217 0.425210 0.485756 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5650(12) 0.4315(2) 0.4719(6) 0.067(3) Uani 1 1 d . . . . .
H50 H 0.569677 0.419575 0.428178 0.081 Uiso 1 1 calc R U . . .
C51 C 0.6659(12) 0.4458(2) 0.5020(8) 0.071(3) Uani 1 1 d . . . . .
H51 H 0.740912 0.443507 0.479519 0.085 Uiso 1 1 calc R U . . .
C52 C 0.6586(9) 0.4632(2) 0.5642(7) 0.058(2) Uani 1 1 d . . . . .
H52 H 0.728703 0.473118 0.583820 0.070 Uiso 1 1 calc R U . . .
O13 O 0.7710(7) 0.3737(2) 0.5889(4) 0.079(3) Uani 1 1 d . . . . .
O14 O 0.5764(7) 0.36842(16) 0.5453(4) 0.0634(18) Uani 1 1 d . . . . .
C53 C 0.6854(8) 0.36953(18) 0.5346(5) 0.0451(17) Uani 1 1 d . . . . .
C54 C 0.7198(6) 0.36602(18) 0.4502(5) 0.0417(16) Uani 1 1 d . . . . .
C55 C 0.7828(8) 0.3860(2) 0.4157(6) 0.055(2) Uani 1 1 d . . . . .
H55 H 0.814514 0.400618 0.447379 0.066 Uiso 1 1 calc R U . . .
C56 C 0.7992(10) 0.3846(3) 0.3338(8) 0.074(3) Uani 1 1 d . . . . .
H56 H 0.840453 0.398559 0.309878 0.088 Uiso 1 1 calc R U . . .
C57 C 0.7580(11) 0.3638(3) 0.2880(6) 0.075(4) Uani 1 1 d . . . . .
H57 H 0.767936 0.363406 0.231988 0.090 Uiso 1 1 calc R U . . .
C58 C 0.7019(9) 0.3434(3) 0.3227(5) 0.064(3) Uani 1 1 d . . . . .
H58 H 0.677045 0.328305 0.290930 0.077 Uiso 1 1 calc R U . . .
C59 C 0.6800(7) 0.34400(19) 0.4028(5) 0.0439(18) Uani 1 1 d . . . . .
C60 C 0.6224(7) 0.3204(2) 0.4384(6) 0.051(2) Uani 1 1 d . . . . .
C61 C 0.6709(9) 0.3106(2) 0.5130(7) 0.059(2) Uani 1 1 d . . . . .
H61 H 0.739399 0.319026 0.541555 0.071 Uiso 1 1 calc R U . . .
C62 C 0.6193(11) 0.2884(2) 0.5461(8) 0.068(3) Uani 1 1 d . . . . .
H62 H 0.653393 0.281608 0.596747 0.081 Uiso 1 1 calc R U . . .
C63 C 0.5208(13) 0.2767(2) 0.5061(12) 0.086(4) Uani 1 1 d . . . . .
H63 H 0.484682 0.261897 0.529930 0.104 Uiso 1 1 calc R U . . .
C64 C 0.4728(10) 0.2854(3) 0.4335(11) 0.082(4) Uani 1 1 d . . . . .
H64 H 0.405122 0.276411 0.405557 0.098 Uiso 1 1 calc R U . . .
C65 C 0.5232(8) 0.3079(2) 0.3984(9) 0.072(3) Uani 1 1 d . . . . .
H65 H 0.488438 0.314367 0.347481 0.086 Uiso 1 1 calc R U . . .
O15 O 0.7954(15) 0.4155(3) 0.8466(17) 0.057(2) Uani 0.722(4) 1 d D U P A 1
O16 O 0.9887(12) 0.4145(3) 0.8984(17) 0.064(3) Uani 0.722(4) 1 d D U P A 1
C66 C 0.8850(12) 0.4245(3) 0.8915(9) 0.061(2) Uani 0.722(4) 1 d D U P A 1
C67 C 0.8701(13) 0.4512(3) 0.9326(8) 0.072(2) Uani 0.722(4) 1 d D U P A 1
C68 C 0.8075(15) 0.4710(3) 0.8895(10) 0.081(3) Uani 0.722(4) 1 d D U P A 1
H68 H 0.775995 0.467812 0.835037 0.097 Uiso 0.722(4) 1 calc R U P A 1
C69 C 0.7894(18) 0.4955(3) 0.9233(11) 0.091(3) Uani 0.722(4) 1 d D U P A 1
H69 H 0.743822 0.508867 0.893234 0.110 Uiso 0.722(4) 1 calc R U P A 1
C70 C 0.8390(19) 0.5004(4) 1.0024(11) 0.099(4) Uani 0.722(4) 1 d D U P A 1
H70 H 0.834870 0.517671 1.024449 0.119 Uiso 0.722(4) 1 calc R U P A 1
C71 C 0.8934(19) 0.4805(3) 1.0481(11) 0.096(3) Uani 0.722(4) 1 d D U P A 1
H71 H 0.921139 0.483638 1.103281 0.115 Uiso 0.722(4) 1 calc R U P A 1
C72 C 0.9088(16) 0.4552(3) 1.0141(8) 0.082(3) Uani 0.722(4) 1 d D U P A 1
C73 C 0.9536(12) 0.4328(2) 1.0698(7) 0.087(3) Uani 0.722(4) 1 d DG U P A 1
C74 C 0.8893(10) 0.4091(3) 1.0660(7) 0.086(4) Uani 0.722(4) 1 d DG U P A 1
H74 H 0.820321 0.406874 1.027314 0.103 Uiso 0.722(4) 1 calc R U P A 1
C75 C 0.9260(12) 0.3885(2) 1.1186(8) 0.103(4) Uani 0.722(4) 1 d G U P A 1
H75 H 0.882104 0.372250 1.115998 0.123 Uiso 0.722(4) 1 calc R U P A 1
C76 C 1.0270(13) 0.3917(3) 1.1752(7) 0.104(4) Uani 0.722(4) 1 d G U P A 1
H76 H 1.052096 0.377645 1.211175 0.125 Uiso 0.722(4) 1 calc R U P A 1
C77 C 1.0913(11) 0.4155(3) 1.1790(7) 0.107(4) Uani 0.722(4) 1 d G U P A 1
H77 H 1.160308 0.417665 1.217667 0.128 Uiso 0.722(4) 1 calc R U P A 1
C78 C 1.0546(12) 0.4360(3) 1.1263(8) 0.096(3) Uani 0.722(4) 1 d G U P A 1
H78 H 1.098526 0.452289 1.128983 0.115 Uiso 0.722(4) 1 calc R U P A 1
O15B O 0.813(4) 0.4139(8) 0.851(5) 0.058(4) Uani 0.278(4) 1 d D U P A -2
O16B O 1.006(3) 0.4185(8) 0.895(5) 0.061(4) Uani 0.278(4) 1 d D U P A -2
C66B C 0.902(3) 0.4281(5) 0.877(3) 0.062(3) Uani 0.278(4) 1 d D U P A -2
C67B C 0.893(3) 0.4582(5) 0.873(2) 0.071(3) Uani 0.278(4) 1 d D U P A -2
C68B C 0.803(3) 0.4696(6) 0.821(2) 0.075(4) Uani 0.278(4) 1 d D U P A -2
H68B H 0.749357 0.458349 0.788243 0.090 Uiso 0.278(4) 1 calc R U P A -2
C69B C 0.788(4) 0.4967(6) 0.814(2) 0.083(4) Uani 0.278(4) 1 d D U P A -2
H69B H 0.730334 0.504074 0.773973 0.100 Uiso 0.278(4) 1 calc R U P A -2
C70B C 0.860(4) 0.5130(6) 0.867(3) 0.086(4) Uani 0.278(4) 1 d D U P A -2
H70B H 0.848648 0.531717 0.865368 0.103 Uiso 0.278(4) 1 calc R U P A -2
C71B C 0.946(4) 0.5023(5) 0.922(3) 0.087(4) Uani 0.278(4) 1 d D U P A -2
H71B H 0.993275 0.513595 0.958689 0.105 Uiso 0.278(4) 1 calc R U P A -2
C72B C 0.968(3) 0.4747(5) 0.9245(19) 0.078(3) Uani 0.278(4) 1 d D U P A -2
C73B C 1.054(3) 0.4645(8) 0.9933(17) 0.082(4) Uani 0.278(4) 1 d D U P A -2
C74B C 1.022(4) 0.4642(11) 1.0709(18) 0.089(3) Uani 0.278(4) 1 d D U P A -2
H74B H 0.942234 0.470011 1.079643 0.106 Uiso 0.278(4) 1 calc R U P A -2
C75B C 1.094(5) 0.4565(13) 1.133(3) 0.092(4) Uani 0.278(4) 1 d . U P A -2
H75B H 1.065444 0.454513 1.184063 0.110 Uiso 0.278(4) 1 calc R U P A -2
C76B C 1.220(5) 0.4509(13) 1.121(3) 0.091(4) Uani 0.278(4) 1 d . U P A -2
H76B H 1.276542 0.445102 1.164350 0.109 Uiso 0.278(4) 1 calc R U P A -2
C77B C 1.254(5) 0.4546(12) 1.042(3) 0.086(5) Uani 0.278(4) 1 d . U P A -2
H77B H 1.336549 0.451995 1.031883 0.103 Uiso 0.278(4) 1 calc R U P A -2
C78B C 1.174(4) 0.4613(11) 0.985(3) 0.081(5) Uani 0.278(4) 1 d . U P A -2
H78B H 1.200339 0.464214 0.932719 0.098 Uiso 0.278(4) 1 calc R U P A -2
O17 O 0.7480(5) 0.33461(12) 0.8765(3) 0.0455(13) Uani 1 1 d . . . . .
O18 O 0.5576(6) 0.34827(13) 0.8701(4) 0.0522(15) Uani 1 1 d . . . . .
C79 C 0.6466(7) 0.33590(15) 0.9042(5) 0.0399(16) Uani 1 1 d . . . . .
C80 C 0.6322(7) 0.32273(16) 0.9841(4) 0.0385(15) Uani 1 1 d . . . . .
C81 C 0.5834(8) 0.33753(17) 1.0420(5) 0.0459(18) Uani 1 1 d . . . . .
H81 H 0.557006 0.355137 1.029558 0.055 Uiso 1 1 calc R U . . .
C82 C 0.5718(8) 0.3275(2) 1.1180(5) 0.052(2) Uani 1 1 d . . . . .
H82 H 0.538486 0.338051 1.157544 0.063 Uiso 1 1 calc R U . . .
C83 C 0.6096(8) 0.30170(19) 1.1357(5) 0.0477(19) Uani 1 1 d . . . . .
H83 H 0.602319 0.294505 1.187740 0.057 Uiso 1 1 calc R U . . .
C84 C 0.6573(7) 0.28663(17) 1.0785(4) 0.0406(16) Uani 1 1 d . . . . .
H84 H 0.683509 0.269056 1.091813 0.049 Uiso 1 1 calc R U . . .
C85 C 0.6688(6) 0.29634(14) 1.0009(4) 0.0314(13) Uani 1 1 d . . . . .
C86 C 0.7057(6) 0.27802(14) 0.9388(4) 0.0338(13) Uani 1 1 d . . . . .
C87 C 0.6414(7) 0.27703(17) 0.8622(5) 0.0425(16) Uani 1 1 d . . . . .
H87 H 0.576806 0.289243 0.848979 0.051 Uiso 1 1 calc R U . . .
C88 C 0.6690(8) 0.25886(18) 0.8052(5) 0.0460(18) Uani 1 1 d . . . . .
H88 H 0.623559 0.258462 0.753500 0.055 Uiso 1 1 calc R U . . .
C89 C 0.7643(8) 0.24102(18) 0.8242(6) 0.0484(19) Uani 1 1 d . . . . .
H89 H 0.784041 0.228267 0.785617 0.058 Uiso 1 1 calc R U . . .
C90 C 0.8294(8) 0.24203(17) 0.8991(6) 0.0495(19) Uani 1 1 d . . . . .
H90 H 0.895622 0.230179 0.911740 0.059 Uiso 1 1 calc R U . . .
C91 C 0.7998(7) 0.26002(16) 0.9560(5) 0.0436(17) Uani 1 1 d . . . . .
H91 H 0.844659 0.260107 1.007921 0.052 Uiso 1 1 calc R U . . .
O19 O 1.0630(5) 0.31899(10) 0.7560(3) 0.0397(11) Uani 1 1 d D . . . .
O20 O 0.8991(5) 0.30969(11) 0.6745(3) 0.0432(12) Uani 1 1 d D . . . .
C92 C 0.9887(6) 0.30239(14) 0.7222(4) 0.0361(14) Uani 1 1 d D . . . .
C93 C 1.0070(6) 0.27305(13) 0.7349(4) 0.0345(14) Uani 1 1 d D . . . .
C94 C 0.9548(7) 0.25622(15) 0.6757(5) 0.0415(16) Uani 1 1 d D . . . .
H94 H 0.904428 0.263501 0.631301 0.050 Uiso 1 1 calc R U . . .
C95 C 0.9736(8) 0.22917(16) 0.6788(5) 0.0478(18) Uani 1 1 d D . . . .
H95 H 0.935897 0.217945 0.637692 0.057 Uiso 1 1 calc R U . . .
C96 C 1.0488(8) 0.21858(17) 0.7434(6) 0.0505(19) Uani 1 1 d D . . . .
H96 H 1.063175 0.199999 0.746233 0.061 Uiso 1 1 calc R U . . .
C97 C 1.1017(8) 0.23477(16) 0.8024(5) 0.0474(18) Uani 1 1 d D . . . .
H97 H 1.152852 0.227286 0.846072 0.057 Uiso 1 1 calc R U . . .
C98 C 1.0823(6) 0.26240(15) 0.8001(4) 0.0399(15) Uani 1 1 d D . . . .
C99 C 1.1413(7) 0.27833(15) 0.8694(4) 0.0413(17) Uani 1 1 d D . . . .
C100 C 1.0746(8) 0.29409(18) 0.9157(5) 0.0476(19) Uani 1 1 d D . . . .
H100 H 0.989027 0.295830 0.902613 0.057 Uiso 1 1 calc R U . . .
C101 C 1.1333(10) 0.3076(2) 0.9823(6) 0.059(2) Uani 1 1 d . . . . .
H101 H 1.086831 0.318121 1.015109 0.071 Uiso 1 1 calc R U . . .
C102 C 1.2587(9) 0.3057(2) 1.0010(5) 0.061(3) Uani 1 1 d . . . . .
H102 H 1.298179 0.315301 1.045305 0.073 Uiso 1 1 calc R U . . .
C103 C 1.3248(10) 0.2898(2) 0.9553(6) 0.063(3) Uani 1 1 d . . . . .
H103 H 1.410504 0.288438 0.968164 0.075 Uiso 1 1 calc R U . . .
C104 C 1.2676(8) 0.27565(19) 0.8895(6) 0.050(2) Uani 1 1 d . . . . .
H104 H 1.313823 0.264312 0.858772 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O2 2.276(4) . ?
Pb1 O5 2.340(7) . ?
Pb1 O1 2.347(5) . ?
Pb1 O8B 2.470(19) . ?
Pb1 O12 2.643(6) . ?
Pb1 Pb2 3.4447(5) . ?
Pb2 O1 2.271(5) . ?
Pb2 O2 2.279(5) . ?
Pb2 O7B 2.31(2) . ?
Pb2 O7 2.441(7) . ?
Pb3 O3 2.310(4) . ?
Pb3 O2 2.339(5) . ?
Pb3 O9 2.450(6) . ?
Pb3 O14 2.677(6) . ?
Pb3 O10 2.743(6) . ?
Pb3 Pb4 3.4365(4) . ?
Pb4 O2 2.253(4) . ?
Pb4 O3 2.285(5) . ?
Pb4 O11 2.449(6) . ?
Pb4 O18 2.620(6) . ?
Pb5 O3 2.264(4) . ?
Pb5 O4 2.267(5) . ?
Pb5 O13 2.422(7) . ?
Pb5 O15 2.53(3) . ?
Pb5 O15B 2.58(8) . ?
Pb5 Pb6 3.4168(4) . ?
Pb6 O3 2.274(5) . ?
Pb6 O4 2.294(5) . ?
Pb6 O17 2.481(5) . ?
Pb7 O4 2.301(4) . ?
Pb7 O1 2.372(5) 1_655 ?
Pb7 O19 2.405(5) . ?
Pb7 O6 2.716(7) 1_655 ?
Pb7 O10 2.722(5) 1_655 ?
Pb7 Pb8B 3.495(6) . ?
Pb7 Pb8 3.510(2) . ?
Pb8 O1 2.239(5) 1_655 ?
Pb8 O4 2.319(5) . ?
Pb8 O16 2.472(15) . ?
Pb8 O8 2.664(8) 1_655 ?
Pb8B O1 2.200(8) 1_655 ?
Pb8B O4 2.255(8) . ?
Pb8B O16B 2.47(4) . ?
O5 C1 1.282(10) . ?
O6 C1 1.247(11) . ?
C1 C2 1.505(15) . ?
C2 C3 1.376(19) . ?
C2 C7 1.402(14) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.37(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.37(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.420(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.458(18) . ?
C8 C13 1.392(16) . ?
C8 C9 1.397(17) . ?
C9 C10 1.34(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.37(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
O7 C14 1.264(11) . ?
O8 C14 1.229(11) . ?
C14 C15 1.520(11) . ?
C15 C16 1.369(14) . ?
C15 C20 1.392(13) . ?
C16 C17 1.388(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.358(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.498(14) . ?
C21 C26 1.36(2) . ?
C21 C22 1.373(14) . ?
C22 C23 1.41(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.25(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.42(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.40(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O7B C14B 1.259(15) . ?
O8B C14B 1.245(15) . ?
C14B C15B 1.527(15) . ?
C15B C16B 1.372(17) . ?
C15B C20B 1.398(16) . ?
C16B C17B 1.381(17) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.393(18) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.352(18) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.404(16) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.499(17) . ?
C21B C22B 1.373(17) . ?
C21B C26B 1.40(4) . ?
C22B C23B 1.33(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.47(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.28(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.39(4) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
O9 C27 1.245(9) . ?
O10 C27 1.252(9) . ?
C27 C28 1.488(11) . ?
C28 C29 1.374(11) . ?
C28 C33 1.400(10) . ?
C29 C30 1.380(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.478(12) . ?
C34 C35 1.386(14) . ?
C34 C39 1.403(12) . ?
C35 C36 1.381(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.35(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(17) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
O11 C40 1.269(10) . ?
O12 C40 1.237(10) . ?
C40 C41 1.506(11) . ?
C41 C42 1.389(14) . ?
C41 C46 1.393(13) . ?
C42 C43 1.388(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.37(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(18) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.477(13) . ?
C47 C48 1.392(12) . ?
C47 C52 1.394(13) . ?
C48 C49 1.360(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.417(17) . ?
C49 H49 0.9500 . ?
C50 C51 1.374(19) . ?
C50 H50 0.9500 . ?
C51 C52 1.366(17) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
O13 C53 1.254(11) . ?
O14 C53 1.236(11) . ?
C53 C54 1.503(11) . ?
C54 C55 1.383(13) . ?
C54 C59 1.405(12) . ?
C55 C56 1.396(17) . ?
C55 H55 0.9500 . ?
C56 C57 1.35(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.360(19) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.500(14) . ?
C60 C65 1.373(14) . ?
C60 C61 1.390(16) . ?
C61 C62 1.392(16) . ?
C61 H61 0.9500 . ?
C62 C63 1.35(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.34(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.42(2) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
O15 C66 1.259(13) . ?
O16 C66 1.243(12) . ?
C66 C67 1.529(14) . ?
C67 C68 1.373(15) . ?
C67 C72 1.392(14) . ?
C68 C69 1.380(16) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(17) . ?
C69 H69 0.9500 . ?
C70 C71 1.358(17) . ?
C70 H70 0.9500 . ?
C71 C72 1.413(15) . ?
C71 H71 0.9500 . ?
C72 C73 1.509(14) . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
O15B C66B 1.260(15) . ?
O16B C66B 1.249(15) . ?
C66B C67B 1.520(16) . ?
C67B C68B 1.372(17) . ?
C67B C72B 1.400(16) . ?
C68B C69B 1.380(17) . ?
C68B H68B 0.9500 . ?
C69B C70B 1.393(18) . ?
C69B H69B 0.9500 . ?
C70B C71B 1.356(19) . ?
C70B H70B 0.9500 . ?
C71B C72B 1.409(17) . ?
C71B H71B 0.9500 . ?
C72B C73B 1.500(17) . ?
C73B C78B 1.36(6) . ?
C73B C74B 1.377(17) . ?
C74B C75B 1.29(7) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.45(8) . ?
C75B H75B 0.9500 . ?
C76B C77B 1.42(8) . ?
C76B H76B 0.9500 . ?
C77B C78B 1.28(7) . ?
C77B H77B 0.9500 . ?
C78B H78B 0.9500 . ?
O17 C79 1.256(10) . ?
O18 C79 1.249(10) . ?
C79 C80 1.509(11) . ?
C80 C81 1.373(12) . ?
C80 C85 1.409(11) . ?
C81 C82 1.381(13) . ?
C81 H81 0.9500 . ?
C82 C83 1.386(14) . ?
C82 H82 0.9500 . ?
C83 C84 1.366(13) . ?
C83 H83 0.9500 . ?
C84 C85 1.401(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.474(11) . ?
C86 C91 1.385(10) . ?
C86 C87 1.394(10) . ?
C87 C88 1.375(12) . ?
C87 H87 0.9500 . ?
C88 C89 1.394(13) . ?
C88 H88 0.9500 . ?
C89 C90 1.372(14) . ?
C89 H89 0.9500 . ?
C90 C91 1.375(13) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
O19 C92 1.261(8) . ?
O20 C92 1.256(8) . ?
C92 C93 1.504(9) . ?
C93 C94 1.380(10) . ?
C93 C98 1.402(9) . ?
C94 C95 1.379(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.393(11) . ?
C95 H95 0.9500 . ?
C96 C97 1.360(12) . ?
C96 H96 0.9500 . ?
C97 C98 1.408(11) . ?
C97 H97 0.9500 . ?
C98 C99 1.496(10) . ?
C99 C100 1.374(11) . ?
C99 C104 1.405(11) . ?
C100 C101 1.399(13) . ?
C100 H100 0.9500 . ?
C101 C102 1.389(16) . ?
C101 H101 0.9500 . ?
C102 C103 1.365(18) . ?
C102 H102 0.9500 . ?
C103 C104 1.401(14) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pb1 O5 80.99(19) . . ?
O2 Pb1 O1 76.28(16) . . ?
O5 Pb1 O1 96.4(2) . . ?
O2 Pb1 O8B 72.8(6) . . ?
O5 Pb1 O8B 147.2(5) . . ?
O1 Pb1 O8B 96.3(5) . . ?
O2 Pb1 O12 79.59(18) . . ?
O5 Pb1 O12 81.7(2) . . ?
O1 Pb1 O12 155.78(18) . . ?
O8B Pb1 O12 74.5(5) . . ?
O2 Pb1 Pb2 40.89(11) . . ?
O5 Pb1 Pb2 104.03(17) . . ?
O1 Pb1 Pb2 40.94(11) . . ?
O8B Pb1 Pb2 68.1(5) . . ?
O12 Pb1 Pb2 115.89(14) . . ?
O1 Pb2 O2 77.74(16) . . ?
O1 Pb2 O7B 77.3(6) . . ?
O2 Pb2 O7B 95.6(5) . . ?
O1 Pb2 O7 91.7(2) . . ?
O2 Pb2 O7 76.2(2) . . ?
O1 Pb2 Pb1 42.60(12) . . ?
O2 Pb2 Pb1 40.84(11) . . ?
O7B Pb2 Pb1 69.8(5) . . ?
O7 Pb2 Pb1 66.0(2) . . ?
O3 Pb3 O2 77.94(15) . . ?
O3 Pb3 O9 77.63(17) . . ?
O2 Pb3 O9 87.1(2) . . ?
O3 Pb3 O14 80.7(2) . . ?
O2 Pb3 O14 153.1(2) . . ?
O9 Pb3 O14 72.4(2) . . ?
O3 Pb3 O10 120.38(18) . . ?
O2 Pb3 O10 75.09(18) . . ?
O9 Pb3 O10 49.10(17) . . ?
O14 Pb3 O10 102.4(2) . . ?
O3 Pb3 Pb4 41.32(11) . . ?
O2 Pb3 Pb4 40.61(10) . . ?
O9 Pb3 Pb4 93.90(15) . . ?
O14 Pb3 Pb4 121.92(17) . . ?
O10 Pb3 Pb4 109.68(15) . . ?
O2 Pb4 O3 80.22(16) . . ?
O2 Pb4 O11 83.13(18) . . ?
O3 Pb4 O11 70.46(18) . . ?
O2 Pb4 O18 77.38(18) . . ?
O3 Pb4 O18 73.50(19) . . ?
O11 Pb4 O18 141.3(2) . . ?
O2 Pb4 Pb3 42.52(11) . . ?
O3 Pb4 Pb3 41.87(10) . . ?
O11 Pb4 Pb3 58.54(14) . . ?
O18 Pb4 Pb3 85.16(14) . . ?
O3 Pb5 O4 77.50(16) . . ?
O3 Pb5 O13 84.2(3) . . ?
O4 Pb5 O13 72.2(2) . . ?
O3 Pb5 O15 78.3(4) . . ?
O4 Pb5 O15 78.3(4) . . ?
O13 Pb5 O15 148.3(5) . . ?
O3 Pb5 O15B 80.5(12) . . ?
O4 Pb5 O15B 74.7(10) . . ?
O13 Pb5 O15B 145.8(10) . . ?
O3 Pb5 Pb6 41.27(12) . . ?
O4 Pb5 Pb6 41.79(11) . . ?
O13 Pb5 Pb6 58.9(3) . . ?
O15 Pb5 Pb6 91.2(4) . . ?
O15B Pb5 Pb6 90.3(10) . . ?
O3 Pb6 O4 76.74(16) . . ?
O3 Pb6 O17 96.21(18) . . ?
O4 Pb6 O17 82.59(18) . . ?
O3 Pb6 Pb5 41.05(11) . . ?
O4 Pb6 Pb5 41.18(12) . . ?
O17 Pb6 Pb5 105.01(14) . . ?
O4 Pb7 O1 75.34(15) . 1_655 ?
O4 Pb7 O19 88.49(19) . . ?
O1 Pb7 O19 73.70(17) 1_655 . ?
O4 Pb7 O6 78.42(19) . 1_655 ?
O1 Pb7 O6 74.9(2) 1_655 1_655 ?
O19 Pb7 O6 148.1(2) . 1_655 ?
O4 Pb7 O10 152.03(18) . 1_655 ?
O1 Pb7 O10 77.44(18) 1_655 1_655 ?
O19 Pb7 O10 77.8(2) . 1_655 ?
O6 Pb7 O10 100.60(18) 1_655 1_655 ?
O4 Pb7 Pb8B 39.42(15) . . ?
O1 Pb7 Pb8B 38.35(15) 1_655 . ?
O19 Pb7 Pb8B 68.49(16) . . ?
O6 Pb7 Pb8B 83.5(2) 1_655 . ?
O10 Pb7 Pb8B 112.63(18) 1_655 . ?
O4 Pb7 Pb8 40.75(11) . . ?
O1 Pb7 Pb8 39.04(11) 1_655 . ?
O19 Pb7 Pb8 64.74(14) . . ?
O6 Pb7 Pb8 87.22(19) 1_655 . ?
O10 Pb7 Pb8 111.49(15) 1_655 . ?
O1 Pb8 O4 77.61(18) 1_655 . ?
O1 Pb8 O16 84.6(6) 1_655 . ?
O4 Pb8 O16 95.6(6) . . ?
O1 Pb8 O8 82.2(2) 1_655 1_655 ?
O4 Pb8 O8 159.7(2) . 1_655 ?
O16 Pb8 O8 80.0(5) . 1_655 ?
O1 Pb8 Pb7 41.87(12) 1_655 . ?
O4 Pb8 Pb7 40.38(12) . . ?
O16 Pb8 Pb7 105.0(7) . . ?
O8 Pb8 Pb7 121.3(2) 1_655 . ?
O1 Pb8B O4 79.8(3) 1_655 . ?
O1 Pb8B O16B 85.9(15) 1_655 . ?
O4 Pb8B O16B 103.3(15) . . ?
O1 Pb8B Pb7 42.00(16) 1_655 . ?
O4 Pb8B Pb7 40.40(16) . . ?
O16B Pb8B Pb7 107.2(18) . . ?
Pb8B O1 Pb2 118.2(3) 1_455 . ?
Pb8 O1 Pb2 113.4(2) 1_455 . ?
Pb8B O1 Pb1 110.8(2) 1_455 . ?
Pb8 O1 Pb1 115.6(2) 1_455 . ?
Pb2 O1 Pb1 96.46(16) . . ?
Pb8 O1 Pb7 99.10(17) 1_455 1_455 ?
Pb2 O1 Pb7 111.9(2) . 1_455 ?
Pb1 O1 Pb7 121.2(2) . 1_455 ?
Pb4 O2 Pb1 113.4(2) . . ?
Pb4 O2 Pb2 113.94(18) . . ?
Pb1 O2 Pb2 98.28(16) . . ?
Pb4 O2 Pb3 96.88(16) . . ?
Pb1 O2 Pb3 117.57(18) . . ?
Pb2 O2 Pb3 117.9(2) . . ?
Pb5 O3 Pb6 97.68(16) . . ?
Pb5 O3 Pb4 110.94(19) . . ?
Pb6 O3 Pb4 124.4(2) . . ?
Pb5 O3 Pb3 115.96(19) . . ?
Pb6 O3 Pb3 112.29(19) . . ?
Pb4 O3 Pb3 96.80(16) . . ?
Pb8B O4 Pb5 118.6(2) . . ?
Pb8B O4 Pb6 118.2(2) . . ?
Pb5 O4 Pb6 97.04(16) . . ?
Pb8B O4 Pb7 100.2(2) . . ?
Pb5 O4 Pb7 109.37(19) . . ?
Pb6 O4 Pb7 113.9(2) . . ?
Pb5 O4 Pb8 124.0(2) . . ?
Pb6 O4 Pb8 114.4(2) . . ?
Pb7 O4 Pb8 98.88(17) . . ?
C1 O5 Pb1 111.2(6) . . ?
C1 O6 Pb7 116.4(6) . 1_455 ?
O6 C1 O5 123.3(9) . . ?
O6 C1 C2 120.9(8) . . ?
O5 C1 C2 115.5(8) . . ?
C3 C2 C7 122.0(11) . . ?
C3 C2 C1 119.4(9) . . ?
C7 C2 C1 118.4(10) . . ?
C4 C3 C2 118.5(13) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 122.6(16) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 118.6(13) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 121.8(12) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 116.3(12) . . ?
C2 C7 C8 122.7(10) . . ?
C6 C7 C8 121.0(10) . . ?
C13 C8 C9 117.4(12) . . ?
C13 C8 C7 119.9(10) . . ?
C9 C8 C7 122.6(10) . . ?
C10 C9 C8 122.2(12) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 120.1(13) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 118.8(16) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 121.0(13) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 120.4(12) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C14 O7 Pb2 113.2(7) . . ?
C14 O8 Pb8 144.7(7) . 1_455 ?
O8 C14 O7 124.7(8) . . ?
O8 C14 C15 116.2(9) . . ?
O7 C14 C15 118.9(8) . . ?
C16 C15 C20 119.1(8) . . ?
C16 C15 C14 118.0(9) . . ?
C20 C15 C14 122.9(9) . . ?
C15 C16 C17 122.1(11) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 118.4(11) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 120.6(10) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.6(11) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.1(10) . . ?
C15 C20 C21 124.2(9) . . ?
C19 C20 C21 116.6(10) . . ?
C26 C21 C22 121.9(14) . . ?
C26 C21 C20 118.7(11) . . ?
C22 C21 C20 119.3(13) . . ?
C21 C22 C23 118.0(18) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 120.6(18) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 124(2) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C26 C25 C24 117(2) . . ?
C26 C25 H25 121.4 . . ?
C24 C25 H25 121.4 . . ?
C21 C26 C25 118.6(16) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C14B O7B Pb2 119.3(18) . . ?
C14B O8B Pb1 117.8(14) . . ?
O8B C14B O7B 126.3(17) . . ?
O8B C14B C15B 115.4(16) . . ?
O7B C14B C15B 118.0(16) . . ?
C16B C15B C20B 119.9(14) . . ?
C16B C15B C14B 117.7(15) . . ?
C20B C15B C14B 122.4(15) . . ?
C15B C16B C17B 122.0(18) . . ?
C15B C16B H16B 119.0 . . ?
C17B C16B H16B 119.0 . . ?
C16B C17B C18B 117.5(18) . . ?
C16B C17B H17B 121.2 . . ?
C18B C17B H17B 121.2 . . ?
C19B C18B C17B 120.8(18) . . ?
C19B C18B H18B 119.6 . . ?
C17B C18B H18B 119.6 . . ?
C18B C19B C20B 121.9(18) . . ?
C18B C19B H19B 119.1 . . ?
C20B C19B H19B 119.1 . . ?
C15B C20B C19B 117.2(15) . . ?
C15B C20B C21B 123.7(15) . . ?
C19B C20B C21B 117.9(16) . . ?
C22B C21B C26B 118(2) . . ?
C22B C21B C20B 124(2) . . ?
C26B C21B C20B 118(2) . . ?
C23B C22B C21B 122(3) . . ?
C23B C22B H22B 119.2 . . ?
C21B C22B H22B 119.2 . . ?
C22B C23B C24B 124(3) . . ?
C22B C23B H23B 118.1 . . ?
C24B C23B H23B 118.1 . . ?
C25B C24B C23B 106(3) . . ?
C25B C24B H24B 127.2 . . ?
C23B C24B H24B 127.2 . . ?
C24B C25B C26B 133(3) . . ?
C24B C25B H25B 113.4 . . ?
C26B C25B H25B 113.4 . . ?
C25B C26B C21B 113(3) . . ?
C25B C26B H26B 123.7 . . ?
C21B C26B H26B 123.7 . . ?
C27 O9 Pb3 100.9(5) . . ?
C27 O10 Pb7 149.9(5) . 1_455 ?
C27 O10 Pb3 86.7(4) . . ?
Pb7 O10 Pb3 122.6(2) 1_455 . ?
O9 C27 O10 121.0(7) . . ?
O9 C27 C28 118.9(6) . . ?
O10 C27 C28 120.0(6) . . ?
C29 C28 C33 120.4(7) . . ?
C29 C28 C27 117.3(6) . . ?
C33 C28 C27 122.3(7) . . ?
C28 C29 C30 120.7(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 120.1(8) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.3(8) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 121.4(7) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C28 118.0(7) . . ?
C32 C33 C34 120.1(7) . . ?
C28 C33 C34 121.8(7) . . ?
C35 C34 C39 118.3(9) . . ?
C35 C34 C33 121.2(7) . . ?
C39 C34 C33 120.4(9) . . ?
C36 C35 C34 121.3(9) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C35 119.1(12) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C38 C37 C36 120.4(10) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 121.8(11) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C34 119.1(11) . . ?
C38 C39 H39 120.5 . . ?
C34 C39 H39 120.5 . . ?
C40 O11 Pb4 107.2(5) . . ?
C40 O12 Pb1 130.2(5) . . ?
O12 C40 O11 122.3(7) . . ?
O12 C40 C41 119.1(7) . . ?
O11 C40 C41 118.5(7) . . ?
C42 C41 C46 119.3(8) . . ?
C42 C41 C40 116.2(8) . . ?
C46 C41 C40 124.3(8) . . ?
C43 C42 C41 120.7(10) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.1(11) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.4(10) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 121.0(11) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C41 119.4(9) . . ?
C45 C46 C47 116.9(9) . . ?
C41 C46 C47 123.4(8) . . ?
C48 C47 C52 117.6(9) . . ?
C48 C47 C46 122.0(8) . . ?
C52 C47 C46 120.4(8) . . ?
C49 C48 C47 121.9(9) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 119.1(9) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C51 C50 C49 119.6(10) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C52 C51 C50 120.1(10) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 121.6(10) . . ?
C51 C52 H52 119.2 . . ?
C47 C52 H52 119.2 . . ?
C53 O13 Pb5 127.3(6) . . ?
C53 O14 Pb3 136.5(6) . . ?
O14 C53 O13 125.1(8) . . ?
O14 C53 C54 118.3(7) . . ?
O13 C53 C54 116.7(8) . . ?
C55 C54 C59 118.8(8) . . ?
C55 C54 C53 119.3(8) . . ?
C59 C54 C53 121.6(8) . . ?
C54 C55 C56 119.3(11) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C57 C56 C55 121.6(11) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C56 C57 C58 119.2(10) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C57 C58 C59 121.9(11) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C58 C59 C54 119.0(9) . . ?
C58 C59 C60 119.3(9) . . ?
C54 C59 C60 121.6(7) . . ?
C65 C60 C61 118.9(11) . . ?
C65 C60 C59 121.3(10) . . ?
C61 C60 C59 119.8(8) . . ?
C60 C61 C62 120.3(10) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C63 C62 C61 119.8(13) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 121.5(13) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C63 C64 C65 119.9(11) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C60 C65 C64 119.7(13) . . ?
C60 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C66 O15 Pb5 129.1(18) . . ?
C66 O16 Pb8 110.4(10) . . ?
O16 C66 O15 124.5(13) . . ?
O16 C66 C67 117.1(12) . . ?
O15 C66 C67 118.0(12) . . ?
C68 C67 C72 119.4(11) . . ?
C68 C67 C66 118.6(11) . . ?
C72 C67 C66 121.8(12) . . ?
C67 C68 C69 121.6(14) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 H68 119.2 . . ?
C68 C69 C70 118.8(15) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
C71 C70 C69 120.5(15) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C72 120.3(14) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C67 C72 C71 118.9(12) . . ?
C67 C72 C73 122.6(11) . . ?
C71 C72 C73 118.2(12) . . ?
C74 C73 C78 120.0 . . ?
C74 C73 C72 118.8(9) . . ?
C78 C73 C72 121.1(9) . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
C66B O15B Pb5 118(5) . . ?
C66B O16B Pb8B 103(2) . . ?
O16B C66B O15B 122(2) . . ?
O16B C66B C67B 117(2) . . ?
O15B C66B C67B 120(2) . . ?
C68B C67B C72B 118.6(16) . . ?
C68B C67B C66B 119.0(17) . . ?
C72B C67B C66B 122.4(17) . . ?
C67B C68B C69B 122.6(19) . . ?
C67B C68B H68B 118.7 . . ?
C69B C68B H68B 118.7 . . ?
C68B C69B C70B 118(2) . . ?
C68B C69B H69B 120.8 . . ?
C70B C69B H69B 120.8 . . ?
C71B C70B C69B 120(2) . . ?
C71B C70B H70B 119.9 . . ?
C69B C70B H70B 119.9 . . ?
C70B C71B C72B 121.3(19) . . ?
C70B C71B H71B 119.4 . . ?
C72B C71B H71B 119.4 . . ?
C67B C72B C71B 118.7(17) . . ?
C67B C72B C73B 123.0(19) . . ?
C71B C72B C73B 117.2(19) . . ?
C78B C73B C74B 117(3) . . ?
C78B C73B C72B 120(3) . . ?
C74B C73B C72B 121(2) . . ?
C75B C74B C73B 123(4) . . ?
C75B C74B H74B 118.3 . . ?
C73B C74B H74B 118.3 . . ?
C74B C75B C76B 118(5) . . ?
C74B C75B H75B 120.8 . . ?
C76B C75B H75B 120.8 . . ?
C77B C76B C75B 117(5) . . ?
C77B C76B H76B 121.6 . . ?
C75B C76B H76B 121.6 . . ?
C78B C77B C76B 120(5) . . ?
C78B C77B H77B 120.1 . . ?
C76B C77B H77B 120.1 . . ?
C77B C78B C73B 124(5) . . ?
C77B C78B H78B 118.1 . . ?
C73B C78B H78B 118.1 . . ?
C79 O17 Pb6 105.4(5) . . ?
C79 O18 Pb4 123.6(5) . . ?
O18 C79 O17 123.2(8) . . ?
O18 C79 C80 118.0(7) . . ?
O17 C79 C80 118.8(7) . . ?
C81 C80 C85 119.9(7) . . ?
C81 C80 C79 117.8(7) . . ?
C85 C80 C79 122.3(7) . . ?
C80 C81 C82 121.7(8) . . ?
C80 C81 H81 119.1 . . ?
C82 C81 H81 119.1 . . ?
C81 C82 C83 118.9(8) . . ?
C81 C82 H82 120.5 . . ?
C83 C82 H82 120.5 . . ?
C84 C83 C82 120.2(7) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 121.8(7) . . ?
C83 C84 H84 119.1 . . ?
C85 C84 H84 119.1 . . ?
C84 C85 C80 117.5(7) . . ?
C84 C85 C86 119.1(7) . . ?
C80 C85 C86 123.1(6) . . ?
C91 C86 C87 117.6(8) . . ?
C91 C86 C85 121.5(6) . . ?
C87 C86 C85 120.8(7) . . ?
C88 C87 C86 121.8(8) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C87 C88 C89 119.3(8) . . ?
C87 C88 H88 120.4 . . ?
C89 C88 H88 120.4 . . ?
C90 C89 C88 119.5(8) . . ?
C90 C89 H89 120.3 . . ?
C88 C89 H89 120.3 . . ?
C89 C90 C91 120.7(8) . . ?
C89 C90 H90 119.6 . . ?
C91 C90 H90 119.6 . . ?
C90 C91 C86 121.1(8) . . ?
C90 C91 H91 119.4 . . ?
C86 C91 H91 119.4 . . ?
C92 O19 Pb7 102.2(4) . . ?
O20 C92 O19 121.3(6) . . ?
O20 C92 C93 117.5(6) . . ?
O19 C92 C93 121.2(6) . . ?
C94 C93 C98 119.1(6) . . ?
C94 C93 C92 117.6(6) . . ?
C98 C93 C92 123.0(6) . . ?
C95 C94 C93 122.0(7) . . ?
C95 C94 H94 119.0 . . ?
C93 C94 H94 119.0 . . ?
C94 C95 C96 118.9(7) . . ?
C94 C95 H95 120.6 . . ?
C96 C95 H95 120.6 . . ?
C97 C96 C95 120.2(8) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
C96 C97 C98 121.4(7) . . ?
C96 C97 H97 119.3 . . ?
C98 C97 H97 119.3 . . ?
C93 C98 C97 118.4(7) . . ?
C93 C98 C99 124.4(7) . . ?
C97 C98 C99 117.2(6) . . ?
C100 C99 C104 119.9(7) . . ?
C100 C99 C98 121.8(7) . . ?
C104 C99 C98 118.2(8) . . ?
C99 C100 C101 119.6(8) . . ?
C99 C100 H100 120.2 . . ?
C101 C100 H100 120.2 . . ?
C102 C101 C100 120.7(10) . . ?
C102 C101 H101 119.6 . . ?
C100 C101 H101 119.6 . . ?
C103 C102 C101 119.6(9) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 120.7(9) . . ?
C102 C103 H103 119.6 . . ?
C104 C103 H103 119.6 . . ?
C103 C104 C99 119.4(10) . . ?
C103 C104 H104 120.3 . . ?
C99 C104 H104 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb7 O6 C1 O5 -69.1(13) 1_455 . . . ?
Pb7 O6 C1 C2 104.3(9) 1_455 . . . ?
Pb1 O5 C1 O6 -20.0(13) . . . . ?
Pb1 O5 C1 C2 166.3(7) . . . . ?
O6 C1 C2 C3 -71.6(14) . . . . ?
O5 C1 C2 C3 102.2(11) . . . . ?
O6 C1 C2 C7 112.6(11) . . . . ?
O5 C1 C2 C7 -73.5(12) . . . . ?
C7 C2 C3 C4 0.1(18) . . . . ?
C1 C2 C3 C4 -175.5(12) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 -5(3) . . . . ?
C4 C5 C6 C7 4(2) . . . . ?
C3 C2 C7 C6 -0.2(14) . . . . ?
C1 C2 C7 C6 175.4(9) . . . . ?
C3 C2 C7 C8 179.4(10) . . . . ?
C1 C2 C7 C8 -4.9(13) . . . . ?
C5 C6 C7 C2 -2.1(17) . . . . ?
C5 C6 C7 C8 178.3(12) . . . . ?
C2 C7 C8 C13 135.2(10) . . . . ?
C6 C7 C8 C13 -45.1(13) . . . . ?
C2 C7 C8 C9 -45.6(13) . . . . ?
C6 C7 C8 C9 134.0(11) . . . . ?
C13 C8 C9 C10 -2.7(16) . . . . ?
C7 C8 C9 C10 178.1(11) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C8 -1(2) . . . . ?
C9 C8 C13 C12 2.1(16) . . . . ?
C7 C8 C13 C12 -178.7(10) . . . . ?
Pb8 O8 C14 O7 -16(2) 1_455 . . . ?
Pb8 O8 C14 C15 168.7(10) 1_455 . . . ?
Pb2 O7 C14 O8 -31.7(16) . . . . ?
Pb2 O7 C14 C15 143.8(9) . . . . ?
O8 C14 C15 C16 37.8(17) . . . . ?
O7 C14 C15 C16 -138.0(13) . . . . ?
O8 C14 C15 C20 -144.0(13) . . . . ?
O7 C14 C15 C20 40.2(18) . . . . ?
C20 C15 C16 C17 -2(2) . . . . ?
C14 C15 C16 C17 176.7(12) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C16 C15 C20 C19 3(2) . . . . ?
C14 C15 C20 C19 -175.7(13) . . . . ?
C16 C15 C20 C21 -173.1(12) . . . . ?
C14 C15 C20 C21 8.7(19) . . . . ?
C18 C19 C20 C15 -2(2) . . . . ?
C18 C19 C20 C21 174.0(14) . . . . ?
C15 C20 C21 C26 -137.0(14) . . . . ?
C19 C20 C21 C26 47.3(19) . . . . ?
C15 C20 C21 C22 46.7(19) . . . . ?
C19 C20 C21 C22 -129.0(15) . . . . ?
C26 C21 C22 C23 1(2) . . . . ?
C20 C21 C22 C23 177.1(13) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 1(3) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C22 C21 C26 C25 1(2) . . . . ?
C20 C21 C26 C25 -175.3(13) . . . . ?
C24 C25 C26 C21 -2(2) . . . . ?
Pb1 O8B C14B O7B 26(4) . . . . ?
Pb1 O8B C14B C15B -160.1(19) . . . . ?
Pb2 O7B C14B O8B 37(4) . . . . ?
Pb2 O7B C14B C15B -137(2) . . . . ?
O8B C14B C15B C16B -34(4) . . . . ?
O7B C14B C15B C16B 140(3) . . . . ?
O8B C14B C15B C20B 144(3) . . . . ?
O7B C14B C15B C20B -41(5) . . . . ?
C20B C15B C16B C17B 10(6) . . . . ?
C14B C15B C16B C17B -172(3) . . . . ?
C15B C16B C17B C18B -8(6) . . . . ?
C16B C17B C18B C19B 1(7) . . . . ?
C17B C18B C19B C20B 5(7) . . . . ?
C16B C15B C20B C19B -4(5) . . . . ?
C14B C15B C20B C19B 177(3) . . . . ?
C16B C15B C20B C21B 163(3) . . . . ?
C14B C15B C20B C21B -15(5) . . . . ?
C18B C19B C20B C15B -3(6) . . . . ?
C18B C19B C20B C21B -171(4) . . . . ?
C15B C20B C21B C22B -42(5) . . . . ?
C19B C20B C21B C22B 125(3) . . . . ?
C15B C20B C21B C26B 141(3) . . . . ?
C19B C20B C21B C26B -52(4) . . . . ?
C26B C21B C22B C23B -1(5) . . . . ?
C20B C21B C22B C23B -178(3) . . . . ?
C21B C22B C23B C24B -4(5) . . . . ?
C22B C23B C24B C25B 16(4) . . . . ?
C23B C24B C25B C26B -29(5) . . . . ?
C24B C25B C26B C21B 26(6) . . . . ?
C22B C21B C26B C25B -6(4) . . . . ?
C20B C21B C26B C25B 170(3) . . . . ?
Pb3 O9 C27 O10 -16.6(8) . . . . ?
Pb3 O9 C27 C28 166.4(5) . . . . ?
Pb7 O10 C27 O9 -153.5(8) 1_455 . . . ?
Pb3 O10 C27 O9 14.5(7) . . . . ?
Pb7 O10 C27 C28 23.5(14) 1_455 . . . ?
Pb3 O10 C27 C28 -168.5(6) . . . . ?
O9 C27 C28 C29 45.0(10) . . . . ?
O10 C27 C28 C29 -132.1(8) . . . . ?
O9 C27 C28 C33 -138.0(7) . . . . ?
O10 C27 C28 C33 44.9(10) . . . . ?
C33 C28 C29 C30 -2.9(12) . . . . ?
C27 C28 C29 C30 174.2(7) . . . . ?
C28 C29 C30 C31 1.6(14) . . . . ?
C29 C30 C31 C32 0.7(14) . . . . ?
C30 C31 C32 C33 -1.8(13) . . . . ?
C31 C32 C33 C28 0.5(11) . . . . ?
C31 C32 C33 C34 176.5(8) . . . . ?
C29 C28 C33 C32 1.9(11) . . . . ?
C27 C28 C33 C32 -175.1(7) . . . . ?
C29 C28 C33 C34 -174.1(7) . . . . ?
C27 C28 C33 C34 9.0(11) . . . . ?
C32 C33 C34 C35 -129.7(8) . . . . ?
C28 C33 C34 C35 46.2(11) . . . . ?
C32 C33 C34 C39 48.3(11) . . . . ?
C28 C33 C34 C39 -135.8(8) . . . . ?
C39 C34 C35 C36 0.2(13) . . . . ?
C33 C34 C35 C36 178.3(9) . . . . ?
C34 C35 C36 C37 -1.2(17) . . . . ?
C35 C36 C37 C38 1.4(19) . . . . ?
C36 C37 C38 C39 -0.6(19) . . . . ?
C37 C38 C39 C34 -0.5(16) . . . . ?
C35 C34 C39 C38 0.6(13) . . . . ?
C33 C34 C39 C38 -177.4(8) . . . . ?
Pb1 O12 C40 O11 -52.9(11) . . . . ?
Pb1 O12 C40 C41 130.5(6) . . . . ?
Pb4 O11 C40 O12 -25.4(9) . . . . ?
Pb4 O11 C40 C41 151.2(6) . . . . ?
O12 C40 C41 C42 33.6(11) . . . . ?
O11 C40 C41 C42 -143.1(9) . . . . ?
O12 C40 C41 C46 -151.7(9) . . . . ?
O11 C40 C41 C46 31.5(12) . . . . ?
C46 C41 C42 C43 -1.0(17) . . . . ?
C40 C41 C42 C43 173.9(11) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C42 C43 C44 C45 3(3) . . . . ?
C43 C44 C45 C46 -4(2) . . . . ?
C44 C45 C46 C41 2.3(18) . . . . ?
C44 C45 C46 C47 176.9(12) . . . . ?
C42 C41 C46 C45 0.0(15) . . . . ?
C40 C41 C46 C45 -174.5(9) . . . . ?
C42 C41 C46 C47 -174.2(9) . . . . ?
C40 C41 C46 C47 11.3(14) . . . . ?
C45 C46 C47 C48 -121.5(10) . . . . ?
C41 C46 C47 C48 52.8(12) . . . . ?
C45 C46 C47 C52 57.0(13) . . . . ?
C41 C46 C47 C52 -128.6(10) . . . . ?
C52 C47 C48 C49 -2.6(12) . . . . ?
C46 C47 C48 C49 175.9(8) . . . . ?
C47 C48 C49 C50 2.9(12) . . . . ?
C48 C49 C50 C51 -1.1(14) . . . . ?
C49 C50 C51 C52 -0.9(16) . . . . ?
C50 C51 C52 C47 1.1(16) . . . . ?
C48 C47 C52 C51 0.6(13) . . . . ?
C46 C47 C52 C51 -178.0(9) . . . . ?
Pb3 O14 C53 O13 22.1(16) . . . . ?
Pb3 O14 C53 C54 -157.0(7) . . . . ?
Pb5 O13 C53 O14 -43.2(15) . . . . ?
Pb5 O13 C53 C54 135.9(8) . . . . ?
O14 C53 C54 C55 121.4(10) . . . . ?
O13 C53 C54 C55 -57.7(12) . . . . ?
O14 C53 C54 C59 -52.7(12) . . . . ?
O13 C53 C54 C59 128.1(9) . . . . ?
C59 C54 C55 C56 3.5(12) . . . . ?
C53 C54 C55 C56 -170.7(8) . . . . ?
C54 C55 C56 C57 -1.7(15) . . . . ?
C55 C56 C57 C58 -1.8(17) . . . . ?
C56 C57 C58 C59 3.6(16) . . . . ?
C57 C58 C59 C54 -1.7(14) . . . . ?
C57 C58 C59 C60 -177.5(9) . . . . ?
C55 C54 C59 C58 -1.9(12) . . . . ?
C53 C54 C59 C58 172.3(8) . . . . ?
C55 C54 C59 C60 173.8(8) . . . . ?
C53 C54 C59 C60 -12.1(11) . . . . ?
C58 C59 C60 C65 -45.5(12) . . . . ?
C54 C59 C60 C65 138.9(9) . . . . ?
C58 C59 C60 C61 133.6(9) . . . . ?
C54 C59 C60 C61 -42.0(11) . . . . ?
C65 C60 C61 C62 0.2(14) . . . . ?
C59 C60 C61 C62 -179.0(8) . . . . ?
C60 C61 C62 C63 -1.0(15) . . . . ?
C61 C62 C63 C64 2.0(17) . . . . ?
C62 C63 C64 C65 -2.1(18) . . . . ?
C61 C60 C65 C64 -0.3(14) . . . . ?
C59 C60 C65 C64 178.8(9) . . . . ?
C63 C64 C65 C60 1.3(16) . . . . ?
Pb8 O16 C66 O15 -29(3) . . . . ?
Pb8 O16 C66 C67 158.1(13) . . . . ?
Pb5 O15 C66 O16 -56(3) . . . . ?
Pb5 O15 C66 C67 116.9(15) . . . . ?
O16 C66 C67 C68 133(2) . . . . ?
O15 C66 C67 C68 -40(3) . . . . ?
O16 C66 C67 C72 -53(3) . . . . ?
O15 C66 C67 C72 134(2) . . . . ?
C72 C67 C68 C69 5(3) . . . . ?
C66 C67 C68 C69 179.1(17) . . . . ?
C67 C68 C69 C70 2(3) . . . . ?
C68 C69 C70 C71 -7(3) . . . . ?
C69 C70 C71 C72 5(4) . . . . ?
C68 C67 C72 C71 -6(3) . . . . ?
C66 C67 C72 C71 179.4(17) . . . . ?
C68 C67 C72 C73 166.6(16) . . . . ?
C66 C67 C72 C73 -8(3) . . . . ?
C70 C71 C72 C67 1(3) . . . . ?
C70 C71 C72 C73 -171.7(19) . . . . ?
C67 C72 C73 C74 -44(2) . . . . ?
C71 C72 C73 C74 129.0(16) . . . . ?
C67 C72 C73 C78 138.4(14) . . . . ?
C71 C72 C73 C78 -49(2) . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
C72 C73 C74 C75 -177.7(12) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
C72 C73 C78 C77 177.6(13) . . . . ?
Pb8B O16B C66B O15B -3(7) . . . . ?
Pb8B O16B C66B C67B -172(3) . . . . ?
Pb5 O15B C66B O16B -88(6) . . . . ?
Pb5 O15B C66B C67B 81(5) . . . . ?
O16B C66B C67B C68B 150(5) . . . . ?
O15B C66B C67B C68B -19(8) . . . . ?
O16B C66B C67B C72B -34(7) . . . . ?
O15B C66B C67B C72B 157(6) . . . . ?
C72B C67B C68B C69B 3(7) . . . . ?
C66B C67B C68B C69B 180(4) . . . . ?
C67B C68B C69B C70B -6(8) . . . . ?
C68B C69B C70B C71B 3(8) . . . . ?
C69B C70B C71B C72B 2(8) . . . . ?
C68B C67B C72B C71B 2(7) . . . . ?
C66B C67B C72B C71B -175(4) . . . . ?
C68B C67B C72B C73B 169(4) . . . . ?
C66B C67B C72B C73B -7(6) . . . . ?
C70B C71B C72B C67B -4(8) . . . . ?
C70B C71B C72B C73B -173(5) . . . . ?
C67B C72B C73B C78B 99(5) . . . . ?
C71B C72B C73B C78B -93(5) . . . . ?
C67B C72B C73B C74B -97(5) . . . . ?
C71B C72B C73B C74B 71(6) . . . . ?
C78B C73B C74B C75B -13(8) . . . . ?
C72B C73B C74B C75B -177(5) . . . . ?
C73B C74B C75B C76B 8(9) . . . . ?
C74B C75B C76B C77B 0(9) . . . . ?
C75B C76B C77B C78B -3(9) . . . . ?
C76B C77B C78B C73B -2(9) . . . . ?
C74B C73B C78B C77B 10(8) . . . . ?
C72B C73B C78B C77B 175(5) . . . . ?
Pb4 O18 C79 O17 -65.2(10) . . . . ?
Pb4 O18 C79 C80 112.7(7) . . . . ?
Pb6 O17 C79 O18 -25.3(9) . . . . ?
Pb6 O17 C79 C80 156.9(6) . . . . ?
O18 C79 C80 C81 -48.5(10) . . . . ?
O17 C79 C80 C81 129.4(8) . . . . ?
O18 C79 C80 C85 132.7(8) . . . . ?
O17 C79 C80 C85 -49.4(10) . . . . ?
C85 C80 C81 C82 1.7(12) . . . . ?
C79 C80 C81 C82 -177.1(8) . . . . ?
C80 C81 C82 C83 -0.5(13) . . . . ?
C81 C82 C83 C84 -0.1(13) . . . . ?
C82 C83 C84 C85 -0.6(13) . . . . ?
C83 C84 C85 C80 1.7(11) . . . . ?
C83 C84 C85 C86 -172.0(7) . . . . ?
C81 C80 C85 C84 -2.3(10) . . . . ?
C79 C80 C85 C84 176.5(7) . . . . ?
C81 C80 C85 C86 171.2(7) . . . . ?
C79 C80 C85 C86 -10.0(10) . . . . ?
C84 C85 C86 C91 -44.2(10) . . . . ?
C80 C85 C86 C91 142.4(7) . . . . ?
C84 C85 C86 C87 131.5(7) . . . . ?
C80 C85 C86 C87 -41.9(10) . . . . ?
C91 C86 C87 C88 0.3(12) . . . . ?
C85 C86 C87 C88 -175.5(7) . . . . ?
C86 C87 C88 C89 -0.4(13) . . . . ?
C87 C88 C89 C90 -0.5(13) . . . . ?
C88 C89 C90 C91 1.5(14) . . . . ?
C89 C90 C91 C86 -1.6(13) . . . . ?
C87 C86 C91 C90 0.7(12) . . . . ?
C85 C86 C91 C90 176.4(8) . . . . ?
Pb7 O19 C92 O20 -18.8(8) . . . . ?
Pb7 O19 C92 C93 158.8(6) . . . . ?
O20 C92 C93 C94 22.3(10) . . . . ?
O19 C92 C93 C94 -155.4(7) . . . . ?
O20 C92 C93 C98 -163.3(7) . . . . ?
O19 C92 C93 C98 19.0(11) . . . . ?
C98 C93 C94 C95 0.5(12) . . . . ?
C92 C93 C94 C95 175.2(7) . . . . ?
C93 C94 C95 C96 -0.8(13) . . . . ?
C94 C95 C96 C97 0.5(14) . . . . ?
C95 C96 C97 C98 0.0(14) . . . . ?
C94 C93 C98 C97 0.0(11) . . . . ?
C92 C93 C98 C97 -174.3(7) . . . . ?
C94 C93 C98 C99 -178.1(7) . . . . ?
C92 C93 C98 C99 7.5(12) . . . . ?
C96 C97 C98 C93 -0.3(12) . . . . ?
C96 C97 C98 C99 178.0(8) . . . . ?
C93 C98 C99 C100 55.8(11) . . . . ?
C97 C98 C99 C100 -122.3(9) . . . . ?
C93 C98 C99 C104 -127.8(8) . . . . ?
C97 C98 C99 C104 54.0(10) . . . . ?
C104 C99 C100 C101 0.6(12) . . . . ?
C98 C99 C100 C101 176.8(8) . . . . ?
C99 C100 C101 C102 1.5(14) . . . . ?
C100 C101 C102 C103 -2.0(14) . . . . ?
C101 C102 C103 C104 0.4(14) . . . . ?
C102 C103 C104 C99 1.7(13) . . . . ?
C100 C99 C104 C103 -2.1(12) . . . . ?
C98 C99 C104 C103 -178.5(7) . . . . ?

_refine_diff_density_max         2.416
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.205

####################################################################### 
# 
# 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_lead_oxide_2-naphthoate_hydrate(2)
_database_code_depnum_ccdc_archive 'CCDC 1967358'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C176 H112 O41.42 Pb16'
_chemical_formula_weight         6204.39

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   35.3686(18)
_cell_length_b                   10.8690(5)
_cell_length_c                   27.3181(13)
_cell_angle_alpha                90
_cell_angle_beta                 127.8392(16)
_cell_angle_gamma                90
_cell_volume                     8293.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9088
_cell_measurement_theta_min      2.9178
_cell_measurement_theta_max      42.8911

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.485
_exptl_crystal_F_000             5623
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    16.250
_shelx_estimated_absorpt_T_min   0.101
_shelx_estimated_absorpt_T_max   0.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0365
_exptl_absorpt_correction_T_max  0.1081
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60989
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.050
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12660
_reflns_number_gt                11570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2016/6 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
An interstitial water molecule was refined as partially occupied. 
It's O-H distances were restrained to 0.84(2) Angstrom, the H...H distance 
to 1.36(2) Angstrom. The occupamcy rate refined to 0.311(13).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²+64.6381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12660
_refine_ls_number_parameters     539
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.31122(2) 0.85098(2) 0.30290(2) 0.01811(3) Uani 1 1 d . . . . .
Pb2 Pb 0.24031(2) 0.61949(2) 0.17060(2) 0.01851(3) Uani 1 1 d . . . . .
Pb3 Pb 0.20510(2) 0.95280(2) 0.16349(2) 0.01831(3) Uani 1 1 d . . . . .
Pb4 Pb 0.19090(2) 0.67925(2) 0.24408(2) 0.01882(3) Uani 1 1 d . . . . .
O1 O 0.23703(9) 0.7778(2) 0.22348(12) 0.0175(5) Uani 1 1 d . . . . .
O2 O 0.26775(9) 1.0247(2) 0.26023(12) 0.0167(5) Uani 1 1 d . . . . .
O3 O 0.33195(13) 0.9313(3) 0.23418(17) 0.0361(8) Uani 1 1 d . . . . .
O4 O 0.26319(13) 0.8627(3) 0.14737(19) 0.0388(8) Uani 1 1 d . . . . .
O5 O 0.16032(11) 0.7575(3) 0.08321(15) 0.0322(7) Uani 1 1 d . . . . .
O6 O 0.15120(12) 0.6060(3) 0.12862(15) 0.0347(7) Uani 1 1 d . . . . .
O7 O 0.15410(12) 0.9292(3) 0.19749(18) 0.0364(8) Uani 1 1 d . . . . .
O8 O 0.17194(11) 1.1225(3) 0.23210(18) 0.0373(8) Uani 1 1 d . . . . .
O9 O 0.25852(13) 0.6684(3) 0.35159(14) 0.0341(8) Uani 1 1 d . . . . .
O10 O 0.28012(13) 0.8656(3) 0.36606(16) 0.0318(7) Uani 1 1 d . . . . .
O11 O 0.4323(5) 0.9209(13) 0.3470(7) 0.047(4) Uani 0.311(13) 1 d D . P . .
H11A H 0.431(7) 0.850(9) 0.357(9) 0.070 Uiso 0.311(13) 1 d D U P . .
H11B H 0.405(3) 0.942(17) 0.316(7) 0.070 Uiso 0.311(13) 1 d D U P . .
C1 C 0.30677(17) 0.8913(4) 0.1789(2) 0.0302(9) Uani 1 1 d . . . . .
C2 C 0.33049(15) 0.8747(4) 0.1486(2) 0.0258(8) Uani 1 1 d . . . . .
C3 C 0.37621(15) 0.9164(4) 0.1777(2) 0.0279(9) Uani 1 1 d . . . . .
H3 H 0.392832 0.955604 0.216938 0.033 Uiso 1 1 calc R U . . .
C4 C 0.39914(16) 0.9013(5) 0.1494(2) 0.0305(9) Uani 1 1 d . . . . .
C5 C 0.4447(2) 0.9506(7) 0.1764(3) 0.0555(18) Uani 1 1 d . . . . .
H5 H 0.460951 0.994621 0.214349 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4662(2) 0.9357(8) 0.1482(3) 0.067(2) Uani 1 1 d . . . . .
H6 H 0.496977 0.969727 0.166757 0.080 Uiso 1 1 calc R U . . .
C7 C 0.39770(19) 0.8240(5) 0.0647(2) 0.0374(11) Uani 1 1 d . . . . .
H7 H 0.381903 0.780450 0.026671 0.045 Uiso 1 1 calc R U . . .
C8 C 0.37447(17) 0.8401(4) 0.0922(2) 0.0289(9) Uani 1 1 d . . . . .
C9 C 0.32727(17) 0.7989(5) 0.0630(2) 0.0340(10) Uani 1 1 d . . . . .
H9 H 0.310295 0.758343 0.024050 0.041 Uiso 1 1 calc R U . . .
C10 C 0.30570(16) 0.8171(5) 0.0904(2) 0.0328(10) Uani 1 1 d . . . . .
H10 H 0.273662 0.790423 0.069793 0.039 Uiso 1 1 calc R U . . .
C11 C 0.13421(15) 0.6949(4) 0.09019(19) 0.0278(9) Uani 1 1 d . . . . .
C12 C 0.08226(15) 0.7272(4) 0.0536(2) 0.0272(8) Uani 1 1 d . . . . .
C13 C 0.05245(17) 0.6545(4) 0.0572(2) 0.0313(9) Uani 1 1 d . . . . .
H13 H 0.064784 0.582858 0.082359 0.038 Uiso 1 1 calc R U . . .
C14 C 0.00321(17) 0.6849(5) 0.0236(2) 0.0337(10) Uani 1 1 d . . . . .
C15 C -0.0283(2) 0.6122(6) 0.0270(3) 0.0499(15) Uani 1 1 d . . . . .
H15 H -0.017050 0.539342 0.051307 0.060 Uiso 1 1 calc R U . . .
C16 C -0.0753(2) 0.6478(7) -0.0053(3) 0.0570(18) Uani 1 1 d . . . . .
H16 H -0.096450 0.597930 -0.003427 0.068 Uiso 1 1 calc R U . . .
C17 C -0.09229(19) 0.7532(8) -0.0399(3) 0.0561(18) Uani 1 1 d . . . . .
H17 H -0.124605 0.776930 -0.060154 0.067 Uiso 1 1 calc R U . . .
C18 C -0.06341(19) 0.8255(7) -0.0458(3) 0.0512(16) Uani 1 1 d . . . . .
H18 H -0.075954 0.897112 -0.071035 0.061 Uiso 1 1 calc R U . . .
C19 C -0.01431(17) 0.7921(6) -0.0137(2) 0.0386(11) Uani 1 1 d . . . . .
C20 C 0.0174(2) 0.8650(6) -0.0172(3) 0.0433(13) Uani 1 1 d . . . . .
H20 H 0.005722 0.936317 -0.042652 0.052 Uiso 1 1 calc R U . . .
C21 C 0.06448(18) 0.8329(5) 0.0159(2) 0.0358(10) Uani 1 1 d . . . . .
H21 H 0.085427 0.882455 0.013547 0.043 Uiso 1 1 calc R U . . .
C22 C 0.14394(15) 1.0299(4) 0.2099(2) 0.0265(8) Uani 1 1 d . . . . .
C23 C 0.09677(14) 1.0421(4) 0.19758(19) 0.0228(8) Uani 1 1 d . . . . .
C24 C 0.06316(15) 0.9505(4) 0.1669(2) 0.0288(9) Uani 1 1 d . . . . .
H24 H 0.070194 0.879373 0.153572 0.035 Uiso 1 1 calc R U . . .
C25 C 0.01821(17) 0.9605(5) 0.1547(2) 0.0362(11) Uani 1 1 d . . . . .
C26 C -0.0174(2) 0.8687(8) 0.1215(4) 0.073(3) Uani 1 1 d . . . . .
H26 H -0.011252 0.797357 0.107308 0.088 Uiso 1 1 calc R U . . .
C27 C -0.0610(3) 0.8825(9) 0.1098(5) 0.091(3) Uani 1 1 d . . . . .
H27 H -0.085190 0.822109 0.086211 0.110 Uiso 1 1 calc R U . . .
C28 C -0.0696(2) 0.9843(9) 0.1323(4) 0.074(2) Uani 1 1 d . . . . .
H28 H -0.099314 0.990665 0.125572 0.089 Uiso 1 1 calc R U . . .
C29 C -0.0369(2) 1.0741(7) 0.1635(3) 0.0533(16) Uani 1 1 d . . . . .
H29 H -0.044011 1.143775 0.177555 0.064 Uiso 1 1 calc R U . . .
C30 C 0.00840(16) 1.0658(5) 0.1757(2) 0.0344(10) Uani 1 1 d . . . . .
C31 C 0.0435(2) 1.1575(5) 0.2073(3) 0.0440(13) Uani 1 1 d . . . . .
H31 H 0.037326 1.228463 0.221761 0.053 Uiso 1 1 calc R U . . .
C32 C 0.08659(17) 1.1464(5) 0.2178(3) 0.0360(10) Uani 1 1 d . . . . .
H32 H 0.109735 1.210034 0.238922 0.043 Uiso 1 1 calc R U . . .
C33 C 0.27525(16) 0.7647(4) 0.38486(19) 0.0252(8) Uani 1 1 d . . . . .
C34 C 0.29171(14) 0.7559(4) 0.44996(17) 0.0194(7) Uani 1 1 d . . . . .
C35 C 0.28702(15) 0.6479(4) 0.47170(19) 0.0241(8) Uani 1 1 d . . . . .
H35 H 0.273209 0.578482 0.445026 0.029 Uiso 1 1 calc R U . . .
C36 C 0.30239(14) 0.6378(4) 0.53325(19) 0.0230(7) Uani 1 1 d . . . . .
C37 C 0.29836(17) 0.5277(5) 0.5570(2) 0.0327(10) Uani 1 1 d . . . . .
H37 H 0.284267 0.457340 0.531063 0.039 Uiso 1 1 calc R U . . .
C38 C 0.31451(18) 0.5211(5) 0.6170(2) 0.0375(11) Uani 1 1 d . . . . .
H38 H 0.312112 0.445901 0.632695 0.045 Uiso 1 1 calc R U . . .
C39 C 0.3347(2) 0.6255(5) 0.6559(2) 0.0408(12) Uani 1 1 d . . . . .
H39 H 0.345983 0.620252 0.697544 0.049 Uiso 1 1 calc R U . . .
C40 C 0.3382(2) 0.7327(5) 0.6340(2) 0.0392(11) Uani 1 1 d . . . . .
H40 H 0.351244 0.802768 0.660269 0.047 Uiso 1 1 calc R U . . .
C41 C 0.32239(15) 0.7425(4) 0.57179(19) 0.0254(8) Uani 1 1 d . . . . .
C42 C 0.32685(18) 0.8530(4) 0.5487(2) 0.0323(10) Uani 1 1 d . . . . .
H42 H 0.340529 0.923286 0.574715 0.039 Uiso 1 1 calc R U . . .
C43 C 0.31163(16) 0.8599(4) 0.4889(2) 0.0258(8) Uani 1 1 d . . . . .
H43 H 0.314529 0.935115 0.473695 0.031 Uiso 1 1 calc R U . . .
C52 C 0.4426(2) 0.8706(7) 0.0925(3) 0.0517(15) Uani 1 1 d . . . . .
H52 H 0.457795 0.858718 0.073839 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O2 2.256(3) . ?
Pb1 O1 2.289(3) . ?
Pb1 O3 2.552(3) . ?
Pb1 O10 2.557(3) . ?
Pb1 Pb3 3.5041(2) . ?
Pb2 O1 2.295(3) . ?
Pb2 O2 2.318(3) 4_545 ?
Pb2 O8 2.565(3) 4_545 ?
Pb2 O6 2.615(3) . ?
Pb2 Pb4 3.4364(2) . ?
Pb3 O1 2.304(3) . ?
Pb3 O2 2.307(3) . ?
Pb3 O7 2.497(3) . ?
Pb3 O4 2.547(3) . ?
Pb3 O5 2.750(3) . ?
Pb4 O2 2.277(3) 4_545 ?
Pb4 O1 2.292(3) . ?
Pb4 O9 2.396(3) . ?
Pb4 O6 2.668(3) . ?
O3 C1 1.269(6) . ?
O4 C1 1.259(6) . ?
O5 C11 1.252(6) . ?
O6 C11 1.274(6) . ?
O7 C22 1.262(6) . ?
O8 C22 1.275(5) . ?
O9 C33 1.270(5) . ?
O10 C33 1.267(5) . ?
O11 H11A 0.84(2) . ?
O11 H11B 0.84(2) . ?
C1 C2 1.508(6) . ?
C2 C3 1.369(6) . ?
C2 C10 1.407(6) . ?
C3 C4 1.432(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(7) . ?
C4 C8 1.405(6) . ?
C5 C6 1.382(7) . ?
C5 H5 0.9500 . ?
C6 C52 1.399(9) . ?
C6 H6 0.9500 . ?
C7 C52 1.369(8) . ?
C7 C8 1.424(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(6) . ?
C9 C10 1.371(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.498(6) . ?
C12 C13 1.368(6) . ?
C12 C21 1.407(7) . ?
C13 C14 1.423(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(7) . ?
C14 C19 1.416(8) . ?
C15 C16 1.376(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.431(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.422(8) . ?
C20 C21 1.366(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.492(5) . ?
C23 C24 1.373(6) . ?
C23 C32 1.401(6) . ?
C24 C25 1.414(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(7) . ?
C25 C30 1.417(7) . ?
C26 C27 1.375(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.346(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.424(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(7) . ?
C31 C32 1.374(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.497(5) . ?
C34 C35 1.371(5) . ?
C34 C43 1.409(6) . ?
C35 C36 1.419(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.410(6) . ?
C36 C41 1.411(6) . ?
C37 C38 1.368(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.412(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.348(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.431(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.410(6) . ?
C42 C43 1.372(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C52 H52 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pb1 O1 77.25(9) . . ?
O2 Pb1 O3 75.29(10) . . ?
O1 Pb1 O3 95.80(11) . . ?
O2 Pb1 O10 81.82(10) . . ?
O1 Pb1 O10 86.78(11) . . ?
O3 Pb1 O10 155.73(11) . . ?
O2 Pb1 Pb3 40.36(6) . . ?
O1 Pb1 Pb3 40.43(6) . . ?
O3 Pb1 Pb3 72.07(8) . . ?
O10 Pb1 Pb3 95.53(8) . . ?
O1 Pb2 O2 75.00(9) . 4_545 ?
O1 Pb2 O8 80.46(10) . 4_545 ?
O2 Pb2 O8 80.59(11) 4_545 4_545 ?
O1 Pb2 O6 78.78(10) . . ?
O2 Pb2 O6 67.33(10) 4_545 . ?
O8 Pb2 O6 145.29(12) 4_545 . ?
O1 Pb2 Pb4 41.45(7) . . ?
O2 Pb2 Pb4 41.14(6) 4_545 . ?
O8 Pb2 Pb4 96.77(8) 4_545 . ?
O6 Pb2 Pb4 50.11(8) . . ?
O1 Pb3 O2 75.97(9) . . ?
O1 Pb3 O7 78.54(10) . . ?
O2 Pb3 O7 90.81(11) . . ?
O1 Pb3 O4 73.15(11) . . ?
O2 Pb3 O4 91.06(11) . . ?
O7 Pb3 O4 150.25(11) . . ?
O1 Pb3 O5 73.82(10) . . ?
O2 Pb3 O5 148.63(10) . . ?
O7 Pb3 O5 91.33(11) . . ?
O4 Pb3 O5 72.32(11) . . ?
O1 Pb3 Pb1 40.12(6) . . ?
O2 Pb3 Pb1 39.30(6) . . ?
O7 Pb3 Pb1 95.73(8) . . ?
O4 Pb3 Pb1 68.07(9) . . ?
O5 Pb3 Pb1 109.39(7) . . ?
O2 Pb4 O1 75.86(9) 4_545 . ?
O2 Pb4 O9 80.64(10) 4_545 . ?
O1 Pb4 O9 89.90(11) . . ?
O2 Pb4 O6 66.90(10) 4_545 . ?
O1 Pb4 O6 77.70(10) . . ?
O9 Pb4 O6 147.13(11) . . ?
O2 Pb4 Pb2 42.05(6) 4_545 . ?
O1 Pb4 Pb2 41.52(6) . . ?
O9 Pb4 Pb2 102.93(9) . . ?
O6 Pb4 Pb2 48.74(7) . . ?
Pb1 O1 Pb4 120.29(11) . . ?
Pb1 O1 Pb2 112.69(11) . . ?
Pb4 O1 Pb2 97.03(10) . . ?
Pb1 O1 Pb3 99.45(10) . . ?
Pb4 O1 Pb3 116.64(11) . . ?
Pb2 O1 Pb3 111.30(11) . . ?
Pb1 O2 Pb4 112.85(11) . 4 ?
Pb1 O2 Pb3 100.34(10) . . ?
Pb4 O2 Pb3 112.76(11) 4 . ?
Pb1 O2 Pb2 109.66(10) . 4 ?
Pb4 O2 Pb2 96.80(9) 4 4 ?
Pb3 O2 Pb2 124.92(11) . 4 ?
C1 O3 Pb1 116.7(3) . . ?
C1 O4 Pb3 124.4(3) . . ?
C11 O5 Pb3 114.6(3) . . ?
C11 O6 Pb2 98.7(3) . . ?
C11 O6 Pb4 112.8(3) . . ?
Pb2 O6 Pb4 81.15(9) . . ?
C22 O7 Pb3 113.6(3) . . ?
C22 O8 Pb2 125.2(3) . 4 ?
C33 O9 Pb4 120.9(3) . . ?
C33 O10 Pb1 116.2(3) . . ?
H11A O11 H11B 108(4) . . ?
O4 C1 O3 124.8(4) . . ?
O4 C1 C2 117.0(4) . . ?
O3 C1 C2 118.2(4) . . ?
C3 C2 C10 119.9(4) . . ?
C3 C2 C1 119.9(4) . . ?
C10 C2 C1 120.2(4) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C8 119.6(4) . . ?
C5 C4 C3 121.4(4) . . ?
C8 C4 C3 119.0(4) . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C52 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C52 C6 H6 120.0 . . ?
C52 C7 C8 120.6(5) . . ?
C52 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C4 C8 C9 119.4(4) . . ?
C4 C8 C7 118.7(4) . . ?
C9 C8 C7 121.9(4) . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C2 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C2 C10 H10 119.6 . . ?
O5 C11 O6 121.2(4) . . ?
O5 C11 C12 119.2(4) . . ?
O6 C11 C12 119.5(4) . . ?
C13 C12 C21 120.3(4) . . ?
C13 C12 C11 120.0(4) . . ?
C21 C12 C11 119.6(4) . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C19 119.5(5) . . ?
C15 C14 C13 122.0(5) . . ?
C19 C14 C13 118.5(4) . . ?
C16 C15 C14 119.5(7) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 119.6(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C20 119.5(4) . . ?
C14 C19 C18 118.7(5) . . ?
C20 C19 C18 121.8(6) . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C12 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C12 C21 H21 119.7 . . ?
O7 C22 O8 123.1(4) . . ?
O7 C22 C23 118.7(4) . . ?
O8 C22 C23 118.2(4) . . ?
C24 C23 C32 119.5(4) . . ?
C24 C23 C22 120.2(4) . . ?
C32 C23 C22 120.3(4) . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 121.9(5) . . ?
C24 C25 C30 119.1(4) . . ?
C26 C25 C30 119.1(5) . . ?
C27 C26 C25 120.1(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.3(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 121.3(6) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 120.7(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C25 118.7(4) . . ?
C31 C30 C29 122.8(5) . . ?
C25 C30 C29 118.4(5) . . ?
C32 C31 C30 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C23 120.7(5) . . ?
C31 C32 H32 119.7 . . ?
C23 C32 H32 119.7 . . ?
O10 C33 O9 122.9(4) . . ?
O10 C33 C34 119.1(4) . . ?
O9 C33 C34 117.9(4) . . ?
C35 C34 C43 119.8(4) . . ?
C35 C34 C33 120.5(4) . . ?
C43 C34 C33 119.7(4) . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C37 C36 C41 119.1(4) . . ?
C37 C36 C35 122.6(4) . . ?
C41 C36 C35 118.3(4) . . ?
C38 C37 C36 120.7(5) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.3(5) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 121.0(5) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C36 119.7(4) . . ?
C42 C41 C40 121.8(4) . . ?
C36 C41 C40 118.6(4) . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C34 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C34 C43 H43 119.9 . . ?
C7 C52 C6 120.4(5) . . ?
C7 C52 H52 119.8 . . ?
C6 C52 H52 119.8 . . ?

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
Pb3 O4 C1 O3 26.3(7) . . . . ?
Pb3 O4 C1 C2 -154.6(3) . . . . ?
Pb1 O3 C1 O4 32.4(6) . . . . ?
Pb1 O3 C1 C2 -146.8(3) . . . . ?
O4 C1 C2 C3 172.9(4) . . . . ?
O3 C1 C2 C3 -7.9(6) . . . . ?
O4 C1 C2 C10 -6.8(6) . . . . ?
O3 C1 C2 C10 172.4(4) . . . . ?
C10 C2 C3 C4 -0.3(7) . . . . ?
C1 C2 C3 C4 -180.0(4) . . . . ?
C2 C3 C4 C5 175.7(5) . . . . ?
C2 C3 C4 C8 -1.7(7) . . . . ?
C8 C4 C5 C6 -2.3(10) . . . . ?
C3 C4 C5 C6 -179.6(7) . . . . ?
C4 C5 C6 C52 -0.3(13) . . . . ?
C5 C4 C8 C9 -175.2(6) . . . . ?
C3 C4 C8 C9 2.2(7) . . . . ?
C5 C4 C8 C7 3.4(8) . . . . ?
C3 C4 C8 C7 -179.2(5) . . . . ?
C52 C7 C8 C4 -2.0(8) . . . . ?
C52 C7 C8 C9 176.5(6) . . . . ?
C4 C8 C9 C10 -0.7(8) . . . . ?
C7 C8 C9 C10 -179.3(5) . . . . ?
C8 C9 C10 C2 -1.3(8) . . . . ?
C3 C2 C10 C9 1.8(7) . . . . ?
C1 C2 C10 C9 -178.5(5) . . . . ?
Pb3 O5 C11 O6 -87.3(5) . . . . ?
Pb3 O5 C11 C12 91.4(4) . . . . ?
Pb2 O6 C11 O5 -0.3(5) . . . . ?
Pb4 O6 C11 O5 83.7(5) . . . . ?
Pb2 O6 C11 C12 -178.9(3) . . . . ?
Pb4 O6 C11 C12 -94.9(4) . . . . ?
O5 C11 C12 C13 175.2(4) . . . . ?
O6 C11 C12 C13 -6.1(6) . . . . ?
O5 C11 C12 C21 -5.2(6) . . . . ?
O6 C11 C12 C21 173.4(4) . . . . ?
C21 C12 C13 C14 -0.7(7) . . . . ?
C11 C12 C13 C14 178.9(4) . . . . ?
C12 C13 C14 C15 -179.3(5) . . . . ?
C12 C13 C14 C19 0.1(7) . . . . ?
C19 C14 C15 C16 -1.1(8) . . . . ?
C13 C14 C15 C16 178.3(5) . . . . ?
C14 C15 C16 C17 -1.1(10) . . . . ?
C15 C16 C17 C18 2.6(10) . . . . ?
C16 C17 C18 C19 -2.0(9) . . . . ?
C15 C14 C19 C20 -179.9(5) . . . . ?
C13 C14 C19 C20 0.7(7) . . . . ?
C15 C14 C19 C18 1.6(7) . . . . ?
C13 C14 C19 C18 -177.8(5) . . . . ?
C17 C18 C19 C14 -0.2(8) . . . . ?
C17 C18 C19 C20 -178.6(6) . . . . ?
C14 C19 C20 C21 -1.0(8) . . . . ?
C18 C19 C20 C21 177.5(5) . . . . ?
C19 C20 C21 C12 0.4(9) . . . . ?
C13 C12 C21 C20 0.4(8) . . . . ?
C11 C12 C21 C20 -179.1(5) . . . . ?
Pb3 O7 C22 O8 -32.0(6) . . . . ?
Pb3 O7 C22 C23 147.4(3) . . . . ?
Pb2 O8 C22 O7 -53.2(6) 4 . . . ?
Pb2 O8 C22 C23 127.4(3) 4 . . . ?
O7 C22 C23 C24 -7.4(6) . . . . ?
O8 C22 C23 C24 172.1(4) . . . . ?
O7 C22 C23 C32 172.0(4) . . . . ?
O8 C22 C23 C32 -8.6(6) . . . . ?
C32 C23 C24 C25 0.7(7) . . . . ?
C22 C23 C24 C25 -179.9(4) . . . . ?
C23 C24 C25 C26 178.2(6) . . . . ?
C23 C24 C25 C30 -1.2(8) . . . . ?
C24 C25 C26 C27 -179.1(8) . . . . ?
C30 C25 C26 C27 0.3(12) . . . . ?
C25 C26 C27 C28 -2.3(16) . . . . ?
C26 C27 C28 C29 3.0(16) . . . . ?
C27 C28 C29 C30 -1.5(13) . . . . ?
C24 C25 C30 C31 0.8(8) . . . . ?
C26 C25 C30 C31 -178.6(6) . . . . ?
C24 C25 C30 C29 -179.5(5) . . . . ?
C26 C25 C30 C29 1.1(9) . . . . ?
C28 C29 C30 C31 179.2(7) . . . . ?
C28 C29 C30 C25 -0.5(10) . . . . ?
C25 C30 C31 C32 0.2(9) . . . . ?
C29 C30 C31 C32 -179.5(6) . . . . ?
C30 C31 C32 C23 -0.7(9) . . . . ?
C24 C23 C32 C31 0.2(8) . . . . ?
C22 C23 C32 C31 -179.1(5) . . . . ?
Pb1 O10 C33 O9 -40.9(6) . . . . ?
Pb1 O10 C33 C34 136.4(3) . . . . ?
Pb4 O9 C33 O10 -41.9(6) . . . . ?
Pb4 O9 C33 C34 140.8(3) . . . . ?
O10 C33 C34 C35 -179.8(4) . . . . ?
O9 C33 C34 C35 -2.4(6) . . . . ?
O10 C33 C34 C43 0.9(6) . . . . ?
O9 C33 C34 C43 178.4(4) . . . . ?
C43 C34 C35 C36 -0.7(6) . . . . ?
C33 C34 C35 C36 -180.0(4) . . . . ?
C34 C35 C36 C37 -179.5(4) . . . . ?
C34 C35 C36 C41 0.6(6) . . . . ?
C41 C36 C37 C38 -1.4(7) . . . . ?
C35 C36 C37 C38 178.7(4) . . . . ?
C36 C37 C38 C39 1.2(7) . . . . ?
C37 C38 C39 C40 0.2(8) . . . . ?
C38 C39 C40 C41 -1.3(8) . . . . ?
C37 C36 C41 C42 179.7(4) . . . . ?
C35 C36 C41 C42 -0.4(6) . . . . ?
C37 C36 C41 C40 0.4(6) . . . . ?
C35 C36 C41 C40 -179.7(4) . . . . ?
C39 C40 C41 C42 -178.3(5) . . . . ?
C39 C40 C41 C36 1.0(7) . . . . ?
C36 C41 C42 C43 0.5(7) . . . . ?
C40 C41 C42 C43 179.7(5) . . . . ?
C41 C42 C43 C34 -0.6(7) . . . . ?
C35 C34 C43 C42 0.8(6) . . . . ?
C33 C34 C43 C42 180.0(4) . . . . ?
C8 C7 C52 C6 -0.5(10) . . . . ?
C5 C6 C52 C7 1.6(12) . . . . ?

_refine_diff_density_max         3.163
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_lead_oxide_biphenyl-3-carboxylate(5)
_database_code_depnum_ccdc_archive 'CCDC 1967361'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 O5 Pb2'
_chemical_formula_weight         824.78

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   21.255(3)
_cell_length_b                   21.255(3)
_cell_length_c                   10.8720(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4911.9(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9139
_cell_measurement_theta_min      2.8444
_cell_measurement_theta_max      32.8195

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    13.726
_shelx_estimated_absorpt_T_min   0.055
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2489
_exptl_absorpt_correction_T_max  0.4958
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41140
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.846
_diffrn_reflns_theta_max         33.669
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.642
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             12530
_reflns_number_gt                8699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.389
_reflns_Friedel_fraction_max     0.376
_reflns_Friedel_fraction_full    0.817

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/1 (Sheldrick, 2015, 2017), 
SHELXLE Rev882 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
One of the biphenyl carboxylate ligands was refined as disordered over 
two moieties. The two disordered moieties were restrained to have 
similar geometries. Uij components of ADPs for disordered atoms closer 
to each other than 1.7 Angstrom were restrained to be similar. Subject 
to these conditions the occupancy ratio refined to 0.640(18) to 
0.360(18). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2824 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12530
_refine_ls_number_parameters     695
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3941(7) 0.6322(7) 1.0030(13) 0.077(4) Uani 1 1 d . . . . .
C2 C 0.3464(7) 0.6714(5) 0.9384(11) 0.068(3) Uani 1 1 d . . . . .
C3 C 0.3617(6) 0.7067(6) 0.8412(13) 0.079(4) Uani 1 1 d . . . . .
H3 H 0.403461 0.709581 0.816475 0.095 Uiso 1 1 calc R U . . .
C4 C 0.3150(8) 0.7394(7) 0.7763(15) 0.095(5) Uani 1 1 d . . . . .
H4 H 0.325437 0.762647 0.706745 0.114 Uiso 1 1 calc R U . . .
C5 C 0.2542(7) 0.7369(6) 0.8159(13) 0.085(4) Uani 1 1 d . . . . .
H5 H 0.223435 0.758488 0.772109 0.102 Uiso 1 1 calc R U . . .
C6 C 0.2363(6) 0.7020(5) 0.9230(12) 0.070(3) Uani 1 1 d . . . . .
C7 C 0.2839(6) 0.6692(5) 0.9802(11) 0.067(3) Uani 1 1 d . . . . .
H7 H 0.274344 0.644740 1.048677 0.081 Uiso 1 1 calc R U . . .
C8 C 0.1703(7) 0.7010(7) 0.9685(13) 0.081(4) Uani 1 1 d . . . . .
C9 C 0.1461(9) 0.6473(9) 1.018(2) 0.127(7) Uani 1 1 d . . . . .
H9 H 0.170737 0.611215 1.021995 0.152 Uiso 1 1 calc R U . . .
C10 C 0.0846(10) 0.6463(11) 1.063(2) 0.159(10) Uani 1 1 d . . . . .
H10 H 0.068660 0.610333 1.100563 0.191 Uiso 1 1 calc R U . . .
C11 C 0.0485(10) 0.6983(12) 1.052(2) 0.148(9) Uani 1 1 d . . . . .
H11 H 0.006917 0.696882 1.078055 0.177 Uiso 1 1 calc R U . . .
C12 C 0.0713(10) 0.7531(11) 1.0017(19) 0.126(7) Uani 1 1 d . . . . .
H12 H 0.045689 0.788487 0.996161 0.152 Uiso 1 1 calc R U . . .
C13 C 0.1331(8) 0.7552(7) 0.9598(15) 0.092(5) Uani 1 1 d . . . . .
H13 H 0.149444 0.791964 0.926356 0.111 Uiso 1 1 calc R U . . .
C14 C 0.3499(5) 0.5273(6) 0.6357(10) 0.061(3) Uani 1 1 d . . . . .
C15 C 0.2813(5) 0.5303(5) 0.6216(11) 0.055(2) Uani 0.640(18) 1 d D U P A 1
C16 C 0.2457(7) 0.5485(9) 0.7233(16) 0.059(3) Uani 0.640(18) 1 d D U P A 1
H16 H 0.265164 0.558311 0.797440 0.070 Uiso 0.640(18) 1 calc R U P A 1
C17 C 0.1807(8) 0.5516(9) 0.712(2) 0.065(3) Uani 0.640(18) 1 d D U P A 1
H17 H 0.156779 0.566105 0.777538 0.078 Uiso 0.640(18) 1 calc R U P A 1
C18 C 0.1520(8) 0.5342(9) 0.609(2) 0.068(3) Uani 0.640(18) 1 d D U P A 1
H18 H 0.108302 0.535199 0.605513 0.082 Uiso 0.640(18) 1 calc R U P A 1
C19 C 0.1848(8) 0.5147(12) 0.5056(19) 0.067(3) Uani 0.640(18) 1 d D U P A 1
C20 C 0.2502(8) 0.5099(16) 0.5165(17) 0.061(3) Uani 0.640(18) 1 d D U P A 1
H20 H 0.273303 0.492739 0.452165 0.073 Uiso 0.640(18) 1 calc R U P A 1
C21 C 0.1541(10) 0.4935(11) 0.387(2) 0.076(3) Uani 0.640(18) 1 d D U P A 1
C22 C 0.0940(10) 0.4628(11) 0.397(3) 0.086(4) Uani 0.640(18) 1 d D U P A 1
H22 H 0.075757 0.456047 0.474092 0.103 Uiso 0.640(18) 1 calc R U P A 1
C23 C 0.0638(11) 0.4436(11) 0.291(3) 0.090(4) Uani 0.640(18) 1 d D U P A 1
H23 H 0.024463 0.424523 0.294930 0.108 Uiso 0.640(18) 1 calc R U P A 1
C24 C 0.0950(13) 0.4539(14) 0.173(3) 0.093(4) Uani 0.640(18) 1 d D U P A 1
H24 H 0.075950 0.440170 0.101143 0.112 Uiso 0.640(18) 1 calc R U P A 1
C25 C 0.1495(12) 0.4823(12) 0.168(2) 0.093(4) Uani 0.640(18) 1 d D U P A 1
H25 H 0.167337 0.489990 0.091554 0.112 Uiso 0.640(18) 1 calc R U P A 1
C26 C 0.1815(13) 0.5013(13) 0.272(2) 0.088(4) Uani 0.640(18) 1 d D U P A 1
H26 H 0.221279 0.519195 0.264933 0.105 Uiso 0.640(18) 1 calc R U P A 1
C15B C 0.2813(5) 0.5303(5) 0.6216(11) 0.055(2) Uani 0.360(18) 1 d D U P A 2
C16B C 0.2417(12) 0.5635(16) 0.700(3) 0.059(4) Uani 0.360(18) 1 d D U P A 2
H16B H 0.257080 0.583180 0.769998 0.071 Uiso 0.360(18) 1 calc R U P A 2
C17B C 0.1780(12) 0.5664(16) 0.670(3) 0.065(4) Uani 0.360(18) 1 d D U P A 2
H17B H 0.149542 0.581261 0.727613 0.078 Uiso 0.360(18) 1 calc R U P A 2
C18B C 0.1569(14) 0.5483(16) 0.559(3) 0.067(4) Uani 0.360(18) 1 d D U P A 2
H18B H 0.115096 0.555941 0.539007 0.081 Uiso 0.360(18) 1 calc R U P A 2
C19B C 0.1952(13) 0.518(2) 0.473(3) 0.067(3) Uani 0.360(18) 1 d D U P A 2
C20B C 0.2588(13) 0.515(3) 0.505(3) 0.061(3) Uani 0.360(18) 1 d D U P A 2
H20B H 0.287421 0.501679 0.445579 0.073 Uiso 0.360(18) 1 calc R U P A 2
C21B C 0.1721(16) 0.501(2) 0.346(3) 0.080(4) Uani 0.360(18) 1 d D U P A 2
C22B C 0.1101(16) 0.474(2) 0.336(4) 0.087(4) Uani 0.360(18) 1 d D U P A 2
H22B H 0.085484 0.470573 0.406550 0.105 Uiso 0.360(18) 1 calc R U P A 2
C23B C 0.086(2) 0.454(3) 0.224(4) 0.091(4) Uani 0.360(18) 1 d D U P A 2
H23B H 0.047125 0.433711 0.216685 0.110 Uiso 0.360(18) 1 calc R U P A 2
C24B C 0.1268(19) 0.468(2) 0.120(4) 0.093(5) Uani 0.360(18) 1 d D U P A 2
H24B H 0.111694 0.459750 0.041131 0.112 Uiso 0.360(18) 1 calc R U P A 2
C25B C 0.183(2) 0.491(2) 0.130(3) 0.092(5) Uani 0.360(18) 1 d D U P A 2
H25B H 0.207246 0.496049 0.059391 0.111 Uiso 0.360(18) 1 calc R U P A 2
C26B C 0.2100(18) 0.509(2) 0.242(3) 0.091(4) Uani 0.360(18) 1 d D U P A 2
H26B H 0.250315 0.525960 0.246443 0.109 Uiso 0.360(18) 1 calc R U P A 2
C27 C 0.1417(4) 0.9645(6) 1.0745(9) 0.055(3) Uani 1 1 d . . . . .
C28 C 0.1973(4) 0.9208(5) 1.0663(9) 0.045(2) Uani 1 1 d . . . . .
C29 C 0.2372(5) 0.9254(5) 0.9637(10) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.229833 0.954874 0.902032 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2881(6) 0.8846(6) 0.9575(12) 0.074(3) Uani 1 1 d . . . . .
H30 H 0.316181 0.887686 0.892245 0.089 Uiso 1 1 calc R U . . .
C31 C 0.2974(5) 0.8395(6) 1.0469(12) 0.070(3) Uani 1 1 d . . . . .
H31 H 0.331674 0.812492 1.039625 0.084 Uiso 1 1 calc R U . . .
C32 C 0.2577(5) 0.8329(5) 1.1471(11) 0.055(3) Uani 1 1 d . . . . .
C33 C 0.2083(4) 0.8759(5) 1.1552(10) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.181847 0.874289 1.223206 0.056 Uiso 1 1 calc R U . . .
C34 C 0.2669(5) 0.7814(5) 1.2375(12) 0.061(3) Uani 1 1 d . . . . .
C35 C 0.3268(6) 0.7633(5) 1.2690(13) 0.075(3) Uani 1 1 d . . . . .
H35 H 0.361250 0.783704 1.234463 0.089 Uiso 1 1 calc R U . . .
C36 C 0.3357(8) 0.7158(7) 1.3503(15) 0.094(4) Uani 1 1 d . . . . .
H36 H 0.376540 0.703597 1.369814 0.113 Uiso 1 1 calc R U . . .
C37 C 0.2857(11) 0.6852(8) 1.4048(18) 0.127(7) Uani 1 1 d . . . . .
H37 H 0.292372 0.653180 1.461560 0.153 Uiso 1 1 calc R U . . .
C38 C 0.2245(9) 0.7036(7) 1.3725(19) 0.117(6) Uani 1 1 d . . . . .
H38 H 0.189713 0.683157 1.405759 0.140 Uiso 1 1 calc R U . . .
C39 C 0.2169(7) 0.7517(6) 1.2920(14) 0.081(4) Uani 1 1 d . . . . .
H39 H 0.176350 0.765040 1.273022 0.097 Uiso 1 1 calc R U . . .
C40 C 0.1408(4) 1.0979(5) 0.7371(9) 0.047(2) Uani 1 1 d . . . . .
C41 C 0.2092(5) 1.0822(5) 0.7600(10) 0.053(3) Uani 1 1 d . . . . .
C42 C 0.2384(6) 1.1050(6) 0.8646(14) 0.083(4) Uani 1 1 d . . . . .
H42 H 0.216893 1.132401 0.916338 0.099 Uiso 1 1 calc R U . . .
C43 C 0.3002(6) 1.0873(7) 0.8933(15) 0.100(5) Uani 1 1 d . . . . .
H43 H 0.320641 1.102769 0.962675 0.121 Uiso 1 1 calc R U . . .
C44 C 0.3294(6) 1.0458(7) 0.8142(12) 0.079(4) Uani 1 1 d . . . . .
H44 H 0.370514 1.033769 0.831472 0.095 Uiso 1 1 calc R U . . .
C45 C 0.3006(5) 1.0208(5) 0.7097(10) 0.053(3) Uani 1 1 d . . . . .
C46 C 0.2395(5) 1.0407(5) 0.6884(10) 0.057(3) Uani 1 1 d . . . . .
H46 H 0.218311 1.024404 0.620674 0.069 Uiso 1 1 calc R U . . .
C47 C 0.3319(5) 0.9735(5) 0.6322(12) 0.063(3) Uani 1 1 d . . . . .
C48 C 0.3942(6) 0.9784(7) 0.6013(15) 0.089(4) Uani 1 1 d . . . . .
H48 H 0.417581 1.012576 0.628775 0.107 Uiso 1 1 calc R U . . .
C49 C 0.4229(7) 0.9325(8) 0.5289(19) 0.112(6) Uani 1 1 d . . . . .
H49 H 0.465107 0.936479 0.507753 0.135 Uiso 1 1 calc R U . . .
C50 C 0.3892(7) 0.8814(7) 0.4888(17) 0.104(5) Uani 1 1 d . . . . .
H50 H 0.408651 0.849828 0.443322 0.124 Uiso 1 1 calc R U . . .
C51 C 0.3255(7) 0.8773(7) 0.5171(16) 0.093(4) Uani 1 1 d . . . . .
H51 H 0.301358 0.844045 0.487848 0.111 Uiso 1 1 calc R U . . .
C52 C 0.2991(5) 0.9226(6) 0.5877(12) 0.068(3) Uani 1 1 d . . . . .
H52 H 0.256690 0.919134 0.607232 0.082 Uiso 1 1 calc R U . . .
O1 O 0.5013(3) 0.5228(3) 0.8838(5) 0.0381(14) Uani 1 1 d . . . . .
O2 O 0.4521(5) 0.6439(4) 0.9745(10) 0.095(3) Uani 1 1 d . . . . .
O3 O 0.3780(5) 0.5883(5) 1.0705(10) 0.096(3) Uani 1 1 d . . . . .
O4 O 0.3734(3) 0.5354(4) 0.7412(7) 0.066(2) Uani 1 1 d . . . . .
O5 O 0.3831(3) 0.5185(5) 0.5415(8) 0.079(3) Uani 1 1 d . . . . .
O6 O 0.0123(3) 1.0235(3) 0.8356(6) 0.0411(14) Uani 1 1 d . . . . .
O7 O 0.1292(4) 0.9962(4) 0.9783(7) 0.067(2) Uani 1 1 d . . . . .
O8 O 0.1118(3) 0.9685(4) 1.1724(7) 0.062(2) Uani 1 1 d . . . . .
O9 O 0.1139(3) 1.0683(4) 0.6523(7) 0.0591(19) Uani 1 1 d . . . . .
O10 O 0.1117(4) 1.1368(3) 0.8063(7) 0.063(2) Uani 1 1 d . . . . .
Pb1 Pb 0.54108(2) 0.57863(2) 1.04247(3) 0.04635(10) Uani 1 1 d . . . . .
Pb2 Pb 0.47814(2) 0.58580(2) 0.71918(3) 0.04505(10) Uani 1 1 d . . . . .
Pb3 Pb 0.05263(2) 1.07658(2) 1.00340(3) 0.04321(10) Uani 1 1 d . . . . .
Pb4 Pb 0.00207(2) 1.08574(2) 0.66650(3) 0.04223(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.236(17) . ?
C1 O2 1.295(17) . ?
C1 C2 1.489(18) . ?
C2 C3 1.337(18) . ?
C2 C7 1.405(17) . ?
C3 C4 1.402(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.433(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(16) . ?
C6 C8 1.49(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.36(2) . ?
C8 C13 1.400(18) . ?
C9 C10 1.40(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.35(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.37(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.39(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O5 1.257(13) . ?
C14 O4 1.262(14) . ?
C14 C15 1.467(14) . ?
C14 C15B 1.467(14) . ?
C15 C20 1.389(18) . ?
C15 C16 1.394(18) . ?
C16 C17 1.390(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.33(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.38(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(17) . ?
C19 C21 1.51(2) . ?
C20 H20 0.9300 . ?
C21 C26 1.39(3) . ?
C21 C22 1.44(2) . ?
C22 C23 1.38(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.46(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.31(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.38(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C15B C16B 1.39(2) . ?
C15B C20B 1.39(2) . ?
C16B C17B 1.39(2) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.34(3) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.39(3) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.40(2) . ?
C19B C21B 1.51(3) . ?
C20B H20B 0.9300 . ?
C21B C26B 1.41(3) . ?
C21B C22B 1.44(3) . ?
C22B C23B 1.39(3) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.46(4) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.31(3) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.39(3) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
C27 O8 1.241(12) . ?
C27 O7 1.272(13) . ?
C27 C28 1.507(14) . ?
C28 C33 1.378(14) . ?
C28 C29 1.405(14) . ?
C29 C30 1.388(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(17) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.394(13) . ?
C32 C34 1.484(16) . ?
C33 H33 0.9300 . ?
C34 C39 1.371(17) . ?
C34 C35 1.373(16) . ?
C35 C36 1.355(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.38(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.40(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.36(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 O9 1.255(12) . ?
C40 O10 1.277(12) . ?
C40 C41 1.512(14) . ?
C41 C46 1.342(14) . ?
C41 C42 1.383(17) . ?
C42 C43 1.402(18) . ?
C42 H42 0.9300 . ?
C43 C44 1.379(18) . ?
C43 H43 0.9300 . ?
C44 C45 1.395(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(14) . ?
C45 C47 1.470(16) . ?
C46 H46 0.9300 . ?
C47 C48 1.371(16) . ?
C47 C52 1.374(15) . ?
C48 C49 1.393(19) . ?
C48 H48 0.9300 . ?
C49 C50 1.37(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.391(19) . ?
C50 H50 0.9300 . ?
C51 C52 1.353(18) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
O1 Pb1 2.258(6) . ?
O1 Pb2 2.278(6) 3_655 ?
O1 Pb2 2.288(6) . ?
O1 Pb1 2.353(6) 4_564 ?
O2 Pb1 2.459(10) . ?
O3 Pb2 2.699(9) 3_655 ?
O4 Pb2 2.482(7) . ?
O5 Pb1 2.619(8) 2_664 ?
O6 Pb4 2.275(6) . ?
O6 Pb3 2.298(6) 4_464 ?
O6 Pb4 2.308(6) 3_665 ?
O6 Pb3 2.310(6) . ?
O7 Pb3 2.375(7) . ?
O8 Pb4 2.682(7) 2_575 ?
O9 Pb4 2.410(7) . ?
Pb1 Pb2 3.5313(7) 3_655 ?
Pb3 Pb4 3.4716(6) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 O2 123.5(14) . . ?
O3 C1 C2 120.9(14) . . ?
O2 C1 C2 115.4(14) . . ?
C3 C2 C7 120.3(12) . . ?
C3 C2 C1 121.4(14) . . ?
C7 C2 C1 118.3(12) . . ?
C2 C3 C4 120.3(14) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.5(14) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.9(12) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 115.7(13) . . ?
C7 C6 C8 122.4(13) . . ?
C5 C6 C8 121.9(11) . . ?
C6 C7 C2 122.1(13) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
C9 C8 C13 120.2(16) . . ?
C9 C8 C6 119.9(12) . . ?
C13 C8 C6 119.9(15) . . ?
C8 C9 C10 120.3(17) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 122(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 119.3(18) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 119.0(17) . . ?
C12 C13 H13 120.5 . . ?
C8 C13 H13 120.5 . . ?
O5 C14 O4 122.6(10) . . ?
O5 C14 C15 118.6(11) . . ?
O4 C14 C15 118.8(10) . . ?
O5 C14 C15B 118.6(11) . . ?
O4 C14 C15B 118.8(10) . . ?
C20 C15 C16 118.6(12) . . ?
C20 C15 C14 123.1(12) . . ?
C16 C15 C14 117.9(12) . . ?
C17 C16 C15 118.8(16) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 121.2(17) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 122.4(15) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 117.0(16) . . ?
C18 C19 C21 124.2(15) . . ?
C20 C19 C21 118.7(17) . . ?
C15 C20 C19 121.4(15) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C26 C21 C22 119.6(18) . . ?
C26 C21 C19 123.4(18) . . ?
C22 C21 C19 117(2) . . ?
C23 C22 C21 119(2) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 119(2) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 121(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 123(3) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 120(2) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C16B C15B C20B 117.9(18) . . ?
C16B C15B C14 124.1(15) . . ?
C20B C15B C14 115.2(15) . . ?
C15B C16B C17B 118(2) . . ?
C15B C16B H16B 121.1 . . ?
C17B C16B H16B 121.1 . . ?
C18B C17B C16B 122(2) . . ?
C18B C17B H17B 119.2 . . ?
C16B C17B H17B 119.2 . . ?
C17B C18B C19B 122(2) . . ?
C17B C18B H18B 118.8 . . ?
C19B C18B H18B 118.8 . . ?
C18B C19B C20B 115(2) . . ?
C18B C19B C21B 122(2) . . ?
C20B C19B C21B 122(2) . . ?
C15B C20B C19B 123(2) . . ?
C15B C20B H20B 118.6 . . ?
C19B C20B H20B 118.6 . . ?
C26B C21B C22B 121(2) . . ?
C26B C21B C19B 121(2) . . ?
C22B C21B C19B 118(3) . . ?
C23B C22B C21B 122(3) . . ?
C23B C22B H22B 119.0 . . ?
C21B C22B H22B 119.0 . . ?
C22B C23B C24B 113(3) . . ?
C22B C23B H23B 123.4 . . ?
C24B C23B H23B 123.4 . . ?
C25B C24B C23B 124(3) . . ?
C25B C24B H24B 118.1 . . ?
C23B C24B H24B 118.1 . . ?
C24B C25B C26B 124(3) . . ?
C24B C25B H25B 118.1 . . ?
C26B C25B H25B 118.1 . . ?
C25B C26B C21B 116(3) . . ?
C25B C26B H26B 122.1 . . ?
C21B C26B H26B 122.1 . . ?
O8 C27 O7 124.2(10) . . ?
O8 C27 C28 119.6(10) . . ?
O7 C27 C28 116.2(8) . . ?
C33 C28 C29 120.2(9) . . ?
C33 C28 C27 121.2(9) . . ?
C29 C28 C27 118.5(9) . . ?
C30 C29 C28 117.7(10) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
C31 C30 C29 120.9(11) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 122.4(11) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C33 116.2(10) . . ?
C31 C32 C34 120.9(10) . . ?
C33 C32 C34 122.8(10) . . ?
C28 C33 C32 122.5(9) . . ?
C28 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C39 C34 C35 118.8(12) . . ?
C39 C34 C32 121.5(11) . . ?
C35 C34 C32 119.6(11) . . ?
C36 C35 C34 120.1(13) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 121.5(15) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 118.4(15) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C39 C38 C37 118.8(16) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C34 122.3(15) . . ?
C38 C39 H39 118.9 . . ?
C34 C39 H39 118.9 . . ?
O9 C40 O10 122.5(9) . . ?
O9 C40 C41 116.7(9) . . ?
O10 C40 C41 120.7(9) . . ?
C46 C41 C42 119.4(11) . . ?
C46 C41 C40 120.7(9) . . ?
C42 C41 C40 119.4(10) . . ?
C41 C42 C43 120.7(11) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 117.0(12) . . ?
C44 C43 H43 121.5 . . ?
C42 C43 H43 121.5 . . ?
C43 C44 C45 123.7(12) . . ?
C43 C44 H44 118.2 . . ?
C45 C44 H44 118.2 . . ?
C46 C45 C44 115.5(11) . . ?
C46 C45 C47 122.4(10) . . ?
C44 C45 C47 121.9(10) . . ?
C41 C46 C45 123.6(11) . . ?
C41 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
C48 C47 C52 117.5(11) . . ?
C48 C47 C45 121.7(11) . . ?
C52 C47 C45 120.8(10) . . ?
C47 C48 C49 120.6(13) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 120.3(13) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 119.1(14) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C52 C51 C50 119.0(14) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C51 C52 C47 123.4(12) . . ?
C51 C52 H52 118.3 . . ?
C47 C52 H52 118.3 . . ?
Pb1 O1 Pb2 102.2(2) . 3_655 ?
Pb1 O1 Pb2 111.8(2) . . ?
Pb2 O1 Pb2 112.8(3) 3_655 . ?
Pb1 O1 Pb1 111.3(3) . 4_564 ?
Pb2 O1 Pb1 119.9(2) 3_655 4_564 ?
Pb2 O1 Pb1 99.1(2) . 4_564 ?
C1 O2 Pb1 123.5(10) . . ?
C1 O3 Pb2 109.4(9) . 3_655 ?
C14 O4 Pb2 109.0(7) . . ?
C14 O5 Pb1 117.3(7) . 2_664 ?
Pb4 O6 Pb3 98.8(2) . 4_464 ?
Pb4 O6 Pb4 109.7(3) . 3_665 ?
Pb3 O6 Pb4 123.1(2) 4_464 3_665 ?
Pb4 O6 Pb3 113.0(2) . . ?
Pb3 O6 Pb3 115.5(3) 4_464 . ?
Pb4 O6 Pb3 97.5(2) 3_665 . ?
C27 O7 Pb3 115.4(6) . . ?
C27 O8 Pb4 114.3(6) . 2_575 ?
C40 O9 Pb4 109.0(6) . . ?
O1 Pb1 O1 74.87(14) . 3_655 ?
O1 Pb1 O2 77.2(3) . . ?
O1 Pb1 O2 94.4(3) 3_655 . ?
O1 Pb1 O5 79.3(2) . 2_665 ?
O1 Pb1 O5 78.8(2) 3_655 2_665 ?
O2 Pb1 O5 156.5(3) . 2_665 ?
O1 Pb1 Pb2 39.08(15) . 3_655 ?
O1 Pb1 Pb2 39.78(14) 3_655 3_655 ?
O2 Pb1 Pb2 71.7(2) . 3_655 ?
O5 Pb1 Pb2 89.58(19) 2_665 3_655 ?
O1 Pb2 O1 75.76(16) 4_564 . ?
O1 Pb2 O4 93.6(2) 4_564 . ?
O1 Pb2 O4 82.2(2) . . ?
O1 Pb2 O3 92.1(3) 4_564 4_564 ?
O1 Pb2 O3 70.2(2) . 4_564 ?
O4 Pb2 O3 149.5(3) . 4_564 ?
O1 Pb2 Pb1 38.67(14) 4_564 4_564 ?
O1 Pb2 Pb1 41.14(15) . 4_564 ?
O4 Pb2 Pb1 101.00(18) . 4_564 ?
O3 Pb2 Pb1 66.5(2) 4_564 4_564 ?
O6 Pb3 O6 75.86(16) 3_665 . ?
O6 Pb3 O7 95.7(2) 3_665 . ?
O6 Pb3 O7 79.2(2) . . ?
O6 Pb3 Pb4 40.36(15) 3_665 3_665 ?
O6 Pb3 Pb4 41.24(15) . 3_665 ?
O7 Pb3 Pb4 102.8(2) . 3_665 ?
O6 Pb4 O6 76.35(16) . 4_464 ?
O6 Pb4 O9 82.4(3) . . ?
O6 Pb4 O9 69.0(2) 4_464 . ?
O6 Pb4 O8 79.5(2) . 2_574 ?
O6 Pb4 O8 78.4(2) 4_464 2_574 ?
O9 Pb4 O8 145.6(3) . 2_574 ?
O6 Pb4 Pb3 40.87(16) . 4_464 ?
O6 Pb4 Pb3 41.28(15) 4_464 4_464 ?
O9 Pb4 Pb3 55.74(19) . 4_464 ?
O8 Pb4 Pb3 92.37(16) 2_574 4_464 ?

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
O3 C1 C2 C3 -161.3(13) . . . . ?
O2 C1 C2 C3 12.8(17) . . . . ?
O3 C1 C2 C7 17.0(17) . . . . ?
O2 C1 C2 C7 -168.9(11) . . . . ?
C7 C2 C3 C4 -3(2) . . . . ?
C1 C2 C3 C4 175.1(13) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
C4 C5 C6 C8 177.9(14) . . . . ?
C5 C6 C7 C2 1.9(17) . . . . ?
C8 C6 C7 C2 -178.6(11) . . . . ?
C3 C2 C7 C6 0.9(18) . . . . ?
C1 C2 C7 C6 -177.5(11) . . . . ?
C7 C6 C8 C9 -36(2) . . . . ?
C5 C6 C8 C9 143.6(17) . . . . ?
C7 C6 C8 C13 144.4(13) . . . . ?
C5 C6 C8 C13 -36.1(18) . . . . ?
C13 C8 C9 C10 -1(3) . . . . ?
C6 C8 C9 C10 178.8(19) . . . . ?
C8 C9 C10 C11 3(4) . . . . ?
C9 C10 C11 C12 -3(4) . . . . ?
C10 C11 C12 C13 1(4) . . . . ?
C11 C12 C13 C8 1(3) . . . . ?
C9 C8 C13 C12 0(2) . . . . ?
C6 C8 C13 C12 179.4(14) . . . . ?
O5 C14 C15 C20 15(2) . . . . ?
O4 C14 C15 C20 -166.7(19) . . . . ?
O5 C14 C15 C16 -171.5(13) . . . . ?
O4 C14 C15 C16 6.5(17) . . . . ?
C20 C15 C16 C17 -6(3) . . . . ?
C14 C15 C16 C17 -180.0(13) . . . . ?
C15 C16 C17 C18 4(3) . . . . ?
C16 C17 C18 C19 -3(3) . . . . ?
C17 C18 C19 C20 4(3) . . . . ?
C17 C18 C19 C21 178.9(19) . . . . ?
C16 C15 C20 C19 8(4) . . . . ?
C14 C15 C20 C19 -179(2) . . . . ?
C18 C19 C20 C15 -7(4) . . . . ?
C21 C19 C20 C15 178(2) . . . . ?
C18 C19 C21 C26 150(2) . . . . ?
C20 C19 C21 C26 -36(3) . . . . ?
C18 C19 C21 C22 -32(3) . . . . ?
C20 C19 C21 C22 143(2) . . . . ?
C26 C21 C22 C23 -2(3) . . . . ?
C19 C21 C22 C23 179(2) . . . . ?
C21 C22 C23 C24 1(3) . . . . ?
C22 C23 C24 C25 -2(4) . . . . ?
C23 C24 C25 C26 3(4) . . . . ?
C24 C25 C26 C21 -4(4) . . . . ?
C22 C21 C26 C25 3(3) . . . . ?
C19 C21 C26 C25 -178(2) . . . . ?
O5 C14 C15B C16B -153(2) . . . . ?
O4 C14 C15B C16B 25(2) . . . . ?
O5 C14 C15B C20B 8(3) . . . . ?
O4 C14 C15B C20B -174(3) . . . . ?
C20B C15B C16B C17B 15(5) . . . . ?
C14 C15B C16B C17B 175(2) . . . . ?
C15B C16B C17B C18B -12(5) . . . . ?
C16B C17B C18B C19B 8(6) . . . . ?
C17B C18B C19B C20B -7(6) . . . . ?
C17B C18B C19B C21B -177(4) . . . . ?
C16B C15B C20B C19B -15(6) . . . . ?
C14 C15B C20B C19B -177(4) . . . . ?
C18B C19B C20B C15B 10(7) . . . . ?
C21B C19B C20B C15B -179(4) . . . . ?
C18B C19B C21B C26B 138(4) . . . . ?
C20B C19B C21B C26B -31(6) . . . . ?
C18B C19B C21B C22B -42(6) . . . . ?
C20B C19B C21B C22B 149(5) . . . . ?
C26B C21B C22B C23B 3(7) . . . . ?
C19B C21B C22B C23B -177(4) . . . . ?
C21B C22B C23B C24B -5(7) . . . . ?
C22B C23B C24B C25B 6(7) . . . . ?
C23B C24B C25B C26B -4(7) . . . . ?
C24B C25B C26B C21B 0(7) . . . . ?
C22B C21B C26B C25B 0(6) . . . . ?
C19B C21B C26B C25B -180(4) . . . . ?
O8 C27 C28 C33 13.3(15) . . . . ?
O7 C27 C28 C33 -167.8(10) . . . . ?
O8 C27 C28 C29 -168.4(10) . . . . ?
O7 C27 C28 C29 10.5(14) . . . . ?
C33 C28 C29 C30 -1.4(16) . . . . ?
C27 C28 C29 C30 -179.8(10) . . . . ?
C28 C29 C30 C31 2.5(18) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C30 C31 C32 C33 -2.0(17) . . . . ?
C30 C31 C32 C34 176.3(12) . . . . ?
C29 C28 C33 C32 -1.4(15) . . . . ?
C27 C28 C33 C32 176.9(9) . . . . ?
C31 C32 C33 C28 3.0(15) . . . . ?
C34 C32 C33 C28 -175.2(10) . . . . ?
C31 C32 C34 C39 -143.8(13) . . . . ?
C33 C32 C34 C39 34.3(17) . . . . ?
C31 C32 C34 C35 37.0(16) . . . . ?
C33 C32 C34 C35 -144.8(11) . . . . ?
C39 C34 C35 C36 2(2) . . . . ?
C32 C34 C35 C36 -179.2(13) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C36 C37 C38 C39 -2(3) . . . . ?
C37 C38 C39 C34 3(3) . . . . ?
C35 C34 C39 C38 -2(2) . . . . ?
C32 C34 C39 C38 178.4(15) . . . . ?
O9 C40 C41 C46 3.1(15) . . . . ?
O10 C40 C41 C46 179.1(10) . . . . ?
O9 C40 C41 C42 -169.0(11) . . . . ?
O10 C40 C41 C42 7.0(16) . . . . ?
C46 C41 C42 C43 3(2) . . . . ?
C40 C41 C42 C43 174.9(13) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
C43 C44 C45 C47 -175.8(15) . . . . ?
C42 C41 C46 C45 -3.1(18) . . . . ?
C40 C41 C46 C45 -175.1(10) . . . . ?
C44 C45 C46 C41 1.5(17) . . . . ?
C47 C45 C46 C41 177.7(11) . . . . ?
C46 C45 C47 C48 141.3(13) . . . . ?
C44 C45 C47 C48 -42.8(18) . . . . ?
C46 C45 C47 C52 -38.5(18) . . . . ?
C44 C45 C47 C52 137.4(13) . . . . ?
C52 C47 C48 C49 -1(2) . . . . ?
C45 C47 C48 C49 179.2(15) . . . . ?
C47 C48 C49 C50 -1(3) . . . . ?
C48 C49 C50 C51 3(3) . . . . ?
C49 C50 C51 C52 -3(3) . . . . ?
C50 C51 C52 C47 1(2) . . . . ?
C48 C47 C52 C51 1(2) . . . . ?
C45 C47 C52 C51 -179.4(13) . . . . ?
O3 C1 O2 Pb1 2.6(18) . . . . ?
C2 C1 O2 Pb1 -171.4(7) . . . . ?
O2 C1 O3 Pb2 -60.6(15) . . . 3_655 ?
C2 C1 O3 Pb2 113.0(10) . . . 3_655 ?
O5 C14 O4 Pb2 29.7(14) . . . . ?
C15 C14 O4 Pb2 -148.3(8) . . . . ?
C15B C14 O4 Pb2 -148.3(8) . . . . ?
O4 C14 O5 Pb1 58.8(15) . . . 2_664 ?
C15 C14 O5 Pb1 -123.2(9) . . . 2_664 ?
C15B C14 O5 Pb1 -123.2(9) . . . 2_664 ?
O8 C27 O7 Pb3 8.5(15) . . . . ?
C28 C27 O7 Pb3 -170.3(7) . . . . ?
O7 C27 O8 Pb4 73.7(14) . . . 2_575 ?
C28 C27 O8 Pb4 -107.5(8) . . . 2_575 ?
O10 C40 O9 Pb4 -8.3(12) . . . . ?
C41 C40 O9 Pb4 167.6(7) . . . . ?

_refine_diff_density_max         1.174
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.151

