#------------------------------------------------------------------------------
#$Date: 2020-09-11 05:13:52 +0300 (Fri, 11 Sep 2020) $
#$Revision: 256335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241206.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241206
loop_
_publ_author_name
'Hammer, Arden C.'
'Jia, Xiwen'
'Zeller, Matthias'
'Coughlin, Ezra John'
'Zhang, Weiguo'
'Oertel, Catherine M.'
_publ_section_title
;
 Ligand Geometry Directs the Packing and Symmetry of One-Dimensional
 Helical Motifs in Lead Oxide Naphthoates and Biphenylcarboxylates
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01150A
_journal_year                    2020
_chemical_formula_moiety         'C52 H36 O10 Pb4'
_chemical_formula_sum            'C52 H36 O10 Pb4'
_chemical_formula_weight         1649.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-22 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.9130(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.3539(11)
_cell_length_b                   10.9884(4)
_cell_length_c                   30.8061(11)
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.8956
_cell_measurement_theta_min      4.3197
_cell_volume                     9393.1(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            69140
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.383
_diffrn_reflns_theta_min         2.887
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    27.845
_exptl_absorpt_correction_T_max  0.5260
_exptl_absorpt_correction_T_min  0.2541
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_description       Block
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         19475
_refine_ls_number_restraints     1200
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0168P)²+26.3138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17812
_reflns_number_total             19475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01150a2.cif
_cod_data_source_block           lead_oxide_biphenyl-2-carboxylate(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241206
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.072
_shelx_estimated_absorpt_t_max   0.489
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'
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
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'
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_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_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) . . . . ?
