#------------------------------------------------------------------------------
#$Date: 2021-06-30 12:18:27 +0300 (Wed, 30 Jun 2021) $
#$Revision: 266806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563792.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_1563792
loop_
_publ_author_name
'Xiao, Jun-Xia'
'Ma, De-Yun'
_publ_section_title
;
 Syntheses, structures, luminescent and catalytic properties of two 3D
 metal-organic frameworks
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              6
_journal_page_last               11
_journal_paper_doi               10.1016/j.ica.2018.07.054
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C105 H72 O33 Pb11'
_chemical_formula_sum            'C105 H72 O33 Pb11'
_chemical_formula_weight         4140.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.6681(12)
_cell_length_b                   31.3068(13)
_cell_length_c                   56.946(2)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      2.46
_cell_volume                     47544(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1366
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            75731
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.121
_diffrn_reflns_theta_max         25.121
_diffrn_reflns_theta_min         1.065
_exptl_absorpt_coefficient_mu    15.589
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_description       block
_exptl_crystal_F_000             29879
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.127
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         10594
_refine_ls_number_restraints     950
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7538
_reflns_number_total             10594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               1563792
_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_max   0.166
_shelx_estimated_absorpt_t_min   0.131
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C45A-C43A
 1.4 with sigma of 0.02
 C45-C43
 1.4 with sigma of 0.02
 C28-C29
 1.4 with sigma of 0.02
 C29-C24
 1.4 with sigma of 0.02
 C29-C28
 1.4 with sigma of 0.02
 C28-C27
 1.4 with sigma of 0.02
 C47-C52
 1.4 with sigma of 0.02
 C52-C51
 1.4 with sigma of 0.02
 C51-C50
 1.4 with sigma of 0.02
 C53A-C51A
 1.4 with sigma of 0.02
 C15-C6
 1.4 with sigma of 0.02
 H28-H30A
 2.2 with sigma of 0.02
 H28-H30B
 2.2 with sigma of 0.02
3. Restrained planarity
 C50A, C51A, C52A, C53A
 with sigma of 0.1
 C51, C50, C52, C49, C48, C47
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C45) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C45A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C15A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52A) \\sim Ueq, Uanis(C51A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C53A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H41A)=Sof(C42)=Sof(C43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=1-FVAR(1)
 Sof(H41)=Sof(C42A)=Sof(C43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45D)=
 Sof(H45E)=Sof(H45F)=FVAR(1)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=1-FVAR(2)
 Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=FVAR(2)
 Fixed Sof: H6(0.5) H13(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C15A(0.5)
 H15D(0.5) H15E(0.5) H15F(0.5) H49(0.5) H49A(0.5) C50(0.5) C50A(0.5) C51(0.5)
 H51(0.5) C51A(0.5) C52(0.5) H52(0.5) C52A(0.5) H52A(0.5) C53A(0.5) H53A(0.5)
 H53B(0.5) H53C(0.5)
7.a Riding coordinates:
 O2(H2)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C18(H18), C19(H19), C22(H22), C25(H25), C26(H26), C28(H28), C28A(H28A),
 C29(H29), C29A(H29A), C33(H33), C34(H34), C36(H36), C37(H37), C40(H40),
 C41(H41A), C41(H41), C44(H44), C44A(H44A), C48(H48), C49(H49), C49(H49A),
 C51(H51), C52(H52), C52A(H52A)
7.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C30(H30A,H30B,H30C), C45(H45A,H45B,
 H45C), C45A(H45D,H45E,H45F), C53A(H53A,H53B,H53C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.05709(2) 0.6250 0.6250 0.02325(15) Uani 1 2 d S TU P . .
Pb2 Pb 0.11667(2) 0.53420(2) 0.59149(2) 0.02122(11) Uani 1 1 d . U . . .
Pb3 Pb 0.25997(2) 0.50870(2) 0.57434(2) 0.02983(13) Uani 1 1 d . U . . .
Pb4 Pb 0.29018(2) 0.38784(2) 0.56023(2) 0.02998(13) Uani 1 1 d . U . . .
Pb5 Pb 0.30983(2) 0.67507(2) 0.35088(2) 0.02335(11) Uani 1 1 d . U . . .
Pb6 Pb 0.16439(2) 0.69015(2) 0.36274(2) 0.02719(12) Uani 1 1 d . U . . .
O1 O 0.1250 0.5740(3) 0.6250 0.023(2) Uani 1 2 d S TU P . .
O2 O 0.1903(3) 0.5002(2) 0.60138(12) 0.0238(17) Uani 1 1 d . U . . .
H2 H 0.2024 0.5098 0.6141 0.036 Uiso 1 1 d R . . . .
O3 O 0.1811(3) 0.5728(3) 0.57047(14) 0.037(2) Uani 1 1 d . U . . .
O4 O 0.1777(3) 0.6405(2) 0.58158(12) 0.0261(18) Uani 1 1 d . U . . .
O5 O 0.1838(3) 0.4700(3) 0.55718(14) 0.046(2) Uani 1 1 d . U . . .
O6 O 0.1995(3) 0.4014(3) 0.55229(14) 0.045(2) Uani 1 1 d . U . . .
O7 O 0.2897(4) 0.4611(4) 0.53531(16) 0.063(3) Uani 1 1 d . U . . .
O8 O 0.3022(5) 0.4041(4) 0.51519(18) 0.080(3) Uani 1 1 d . U . . .
O9 O 0.0508(3) 0.4829(2) 0.36769(12) 0.031(2) Uani 1 1 d . U . . .
O10 O -0.0145(3) 0.4562(3) 0.38581(13) 0.035(2) Uani 1 1 d . U . . .
O11 O 0.3324(3) 0.6992(3) 0.39874(13) 0.036(2) Uani 1 1 d . U . . .
O12 O 0.2565(3) 0.6822(3) 0.38524(12) 0.0325(19) Uani 1 1 d . U . . .
O13 O 0.2575(3) 0.5998(3) 0.34832(14) 0.042(2) Uani 1 1 d . U . . .
O14 O 0.1807(3) 0.6117(3) 0.36263(14) 0.042(2) Uani 1 1 d . U . . .
O15 O 0.1255(3) 0.6738(3) 0.31958(15) 0.040(2) Uani 1 1 d . U . . .
O16 O 0.1284(4) 0.7394(3) 0.33109(19) 0.075(3) Uani 1 1 d . U . . .
O17 O 0.2281(3) 0.6917(2) 0.33744(12) 0.0228(17) Uani 1 1 d . U . . .
C1 C 0.1832(4) 0.6119(4) 0.56638(19) 0.026(2) Uani 1 1 d . U . . .
C2 C 0.1939(5) 0.6267(4) 0.5418(2) 0.031(3) Uani 1 1 d . U . . .
C3 C 0.2049(7) 0.5967(5) 0.5252(3) 0.071(4) Uani 1 1 d . U . . .
H3 H 0.2031 0.5678 0.5288 0.085 Uiso 1 1 calc R . . . .
C4 C 0.2190(7) 0.6101(5) 0.5025(3) 0.079(4) Uani 1 1 d . U . . .
H4 H 0.2279 0.5894 0.4915 0.095 Uiso 1 1 calc R . . . .
C5 C 0.2203(5) 0.6513(5) 0.4959(2) 0.045(3) Uani 1 1 d . U . . .
C6 C 0.2046(7) 0.6803(5) 0.5123(2) 0.073(5) Uani 1 1 d D U . . .
H6 H 0.2022 0.7090 0.5084 0.088 Uiso 0.5 1 calc R . . A 2
C7 C 0.1923(6) 0.6668(4) 0.5351(2) 0.052(4) Uani 1 1 d . U . . .
H7 H 0.1825 0.6873 0.5460 0.062 Uiso 1 1 calc R . . . .
C8 C 0.2361(5) 0.6640(4) 0.4723(2) 0.044(3) Uani 1 1 d . U . . .
C9 C 0.2850(6) 0.6703(7) 0.4677(2) 0.091(7) Uani 1 1 d . U . . .
H9 H 0.3082 0.6682 0.4799 0.109 Uiso 1 1 calc R . . . .
C10 C 0.3015(6) 0.6800(6) 0.4453(2) 0.068(5) Uani 1 1 d . U . . .
H10 H 0.3354 0.6856 0.4428 0.082 Uiso 1 1 calc R . . . .
C11 C 0.2695(5) 0.6814(4) 0.42686(19) 0.032(3) Uani 1 1 d . U . . .
C12 C 0.2202(5) 0.6763(5) 0.4313(2) 0.047(4) Uani 1 1 d . U . . .
H12 H 0.1971 0.6788 0.4192 0.057 Uiso 1 1 calc R . . . .
C13 C 0.2033(5) 0.6673(5) 0.4545(2) 0.057(4) Uani 1 1 d . U . . .
H13 H 0.1693 0.6636 0.4573 0.069 Uiso 0.5 1 calc R . . B 1
C14 C 0.2870(5) 0.6884(4) 0.40238(19) 0.031(3) Uani 1 1 d . U . . .
C15 C 0.2251(14) 0.7240(7) 0.5108(6) 0.084(9) Uani 0.5 1 d D U . C 1
H15A H 0.2606 0.7227 0.5081 0.126 Uiso 0.5 1 calc GR . . C 1
H15B H 0.2187 0.7389 0.5252 0.126 Uiso 0.5 1 calc GR . . C 1
H15C H 0.2093 0.7389 0.4980 0.126 Uiso 0.5 1 calc GR . . C 1
C15A C 0.1490(11) 0.6544(11) 0.4552(5) 0.075(8) Uani 0.5 1 d . U . D 2
H15D H 0.1466 0.6241 0.4576 0.113 Uiso 0.5 1 calc GR . . D 2
H15E H 0.1333 0.6618 0.4406 0.113 Uiso 0.5 1 calc GR . . D 2
H15F H 0.1325 0.6691 0.4678 0.113 Uiso 0.5 1 calc GR . . D 2
C16 C 0.1849(5) 0.4370(4) 0.5446(2) 0.038(3) Uani 1 1 d . U . . .
C17 C 0.1694(5) 0.4409(4) 0.5191(2) 0.039(3) Uani 1 1 d . U . . .
C18 C 0.1572(6) 0.4786(5) 0.5103(2) 0.062(5) Uani 1 1 d . U . . .
H18 H 0.1601 0.5028 0.5197 0.074 Uiso 1 1 calc R . . . .
C19 C 0.1400(6) 0.4829(6) 0.4870(3) 0.076(5) Uani 1 1 d . U . . .
H19 H 0.1326 0.5096 0.4808 0.092 Uiso 1 1 calc R . . . .
C20 C 0.1343(5) 0.4465(5) 0.4736(2) 0.054(3) Uani 1 1 d . U . . .
C21 C 0.1475(8) 0.4074(6) 0.4826(3) 0.087(6) Uani 1 1 d . U . . .
C22 C 0.1647(6) 0.4048(5) 0.5061(2) 0.055(4) Uani 1 1 d . U . . .
H22 H 0.1728 0.3784 0.5126 0.066 Uiso 1 1 calc R . . . .
C23 C 0.0311(4) 0.4675(4) 0.38544(19) 0.030(3) Uani 1 1 d . U . . .
C24 C 0.0593(5) 0.4619(4) 0.4076(2) 0.040(3) Uani 1 1 d D U . . .
C25 C 0.1076(5) 0.4719(5) 0.4098(2) 0.059(4) Uani 1 1 d . U . . .
H25 H 0.1247 0.4830 0.3970 0.071 Uiso 1 1 calc R . . . .
C26 C 0.1328(5) 0.4661(6) 0.4308(2) 0.069(5) Uani 1 1 d . U . . .
H26 H 0.1667 0.4730 0.4315 0.083 Uiso 1 1 calc R . . . .
C27 C 0.1101(5) 0.4508(6) 0.4503(2) 0.062(4) Uani 1 1 d D U . . .
C28 C 0.0714(10) 0.4215(9) 0.4443(7) 0.055(13) Uani 0.30(3) 1 d D U . E 2
H28 H 0.0619 0.3998 0.4544 0.066 Uiso 0.30(3) 1 calc DR . . E 2
C28A C 0.0576(9) 0.4530(12) 0.4496(4) 0.087(12) Uani 0.70(3) 1 d . U . E 1
H28A H 0.0396 0.4522 0.4636 0.104 Uiso 0.70(3) 1 calc R . . E 1
C29 C 0.0479(18) 0.4268(15) 0.4223(7) 0.049(12) Uani 0.30(3) 1 d D U . E 2
H29 H 0.0245 0.4068 0.4174 0.059 Uiso 0.30(3) 1 calc R . . E 2
C29A C 0.0316(8) 0.4565(11) 0.4283(3) 0.065(9) Uani 0.70(3) 1 d . U . E 1
H29A H -0.0032 0.4552 0.4279 0.078 Uiso 0.70(3) 1 calc R . . E 1
C30 C 0.1396(9) 0.3677(6) 0.4695(3) 0.137(8) Uani 1 1 d . U . . .
H30A H 0.1383 0.3738 0.4530 0.205 Uiso 1 1 calc DGR . . . .
H30B H 0.1086 0.3548 0.4744 0.205 Uiso 1 1 calc DGR . . . .
H30C H 0.1668 0.3484 0.4726 0.205 Uiso 1 1 calc GR . . . .
C31 C 0.2942(5) 0.4423(6) 0.5169(2) 0.054(3) Uani 1 1 d . U . . .
C32 C 0.2913(6) 0.4676(5) 0.4936(2) 0.061(4) Uani 1 1 d . U . . .
C33 C 0.2982(9) 0.5094(6) 0.4921(3) 0.110(8) Uani 1 1 d . U . . .
H33 H 0.3075 0.5246 0.5055 0.132 Uiso 1 1 calc R . . . .
C34 C 0.2916(9) 0.5322(7) 0.4700(3) 0.121(8) Uani 1 1 d . U . . .
H34 H 0.2962 0.5616 0.4692 0.145 Uiso 1 1 calc R . . . .
C35 C 0.2793(8) 0.5107(6) 0.4514(3) 0.087(5) Uani 1 1 d . U . . .
C36 C 0.2722(7) 0.4677(6) 0.4526(3) 0.092(6) Uani 1 1 d . U . . .
H36 H 0.2631 0.4527 0.4391 0.110 Uiso 1 1 calc R . . . .
C37 C 0.2785(6) 0.4455(5) 0.4740(2) 0.071(5) Uani 1 1 d . U . . .
H37 H 0.2738 0.4161 0.4746 0.085 Uiso 1 1 calc R . . . .
C38 C 0.2239(5) 0.5968(4) 0.3640(2) 0.034(3) Uani 1 1 d . U . . .
C39 C 0.2389(6) 0.5740(5) 0.3866(2) 0.053(4) Uani 1 1 d . U . . .
C40 C 0.2085(6) 0.5722(4) 0.4057(2) 0.051(4) Uani 1 1 d . U . . .
H40 H 0.1769 0.5846 0.4048 0.062 Uiso 1 1 calc R . . . .
C41 C 0.2224(6) 0.5530(4) 0.4260(2) 0.055(4) Uani 1 1 d . U . . .
H41A H 0.2062 0.5599 0.4400 0.065 Uiso 0.393(14) 1 calc R . . F 2
H41 H 0.1983 0.5502 0.4377 0.065 Uiso 0.607(14) 1 calc R . . F 1
C42 C 0.257(2) 0.526(2) 0.4259(10) 0.087(10) Uani 0.393(14) 1 d . U . F 2
C42A C 0.2708(15) 0.5371(14) 0.4306(6) 0.074(7) Uani 0.607(14) 1 d . U . F 1
C43 C 0.2831(16) 0.5144(12) 0.4046(6) 0.061(10) Uani 0.393(14) 1 d D U . F 2
C43A C 0.3171(11) 0.5524(13) 0.4145(5) 0.114(13) Uani 0.607(14) 1 d D U . F 1
C44 C 0.2711(14) 0.5355(12) 0.3839(6) 0.048(9) Uani 0.393(14) 1 d . U . F 2
H44 H 0.2824 0.5263 0.3693 0.058 Uiso 0.393(14) 1 calc R . . F 2
C44A C 0.2926(11) 0.5675(11) 0.3919(5) 0.086(11) Uani 0.607(14) 1 d . U . F 1
H44A H 0.3146 0.5735 0.3796 0.103 Uiso 0.607(14) 1 calc R . . F 1
C45 C 0.3107(17) 0.4785(13) 0.3964(8) 0.094(12) Uani 0.393(14) 1 d D U . F 2
H45A H 0.3427 0.4878 0.3906 0.141 Uiso 0.393(14) 1 calc GR . . F 2
H45B H 0.2924 0.4648 0.3840 0.141 Uiso 0.393(14) 1 calc GR . . F 2
H45C H 0.3156 0.4587 0.4091 0.141 Uiso 0.393(14) 1 calc GR . . F 2
C45A C 0.3716(11) 0.5520(11) 0.4195(6) 0.126(11) Uani 0.607(14) 1 d D U . F 1
H45D H 0.3773 0.5614 0.4353 0.188 Uiso 0.607(14) 1 calc GR . . F 1
H45E H 0.3886 0.5707 0.4088 0.188 Uiso 0.607(14) 1 calc GR . . F 1
H45F H 0.3843 0.5235 0.4176 0.188 Uiso 0.607(14) 1 calc GR . . F 1
C46 C 0.1139(5) 0.7121(5) 0.3174(2) 0.049(3) Uani 1 1 d . U . . .
C47 C 0.0833(6) 0.7237(5) 0.2960(3) 0.071(4) Uani 1 1 d D U . . .
C48 C 0.0792(6) 0.6995(5) 0.2773(2) 0.055(4) Uani 1 1 d . U . . .
H48 H 0.0982 0.6747 0.2765 0.066 Uiso 1 1 calc R . . . .
C49 C 0.0473(6) 0.7094(5) 0.2580(3) 0.074(4) Uani 1 1 d . U . . .
H49 H 0.0384 0.6876 0.2477 0.089 Uiso 0.5 1 calc R . . G 1
H49A H 0.0500 0.6974 0.2432 0.089 Uiso 0.5 1 calc R . . H 2
C50 C 0.0302(11) 0.7472(10) 0.2543(5) 0.065(9) Uani 0.5 1 d D U . I 1
C50A C 0.0056(14) 0.7445(10) 0.2656(6) 0.067(7) Uani 0.5 1 d . U . I 2
C51 C 0.0416(9) 0.7766(9) 0.2714(4) 0.075(10) Uani 0.5 1 d D U . I 1
H51 H 0.0302 0.8046 0.2699 0.090 Uiso 0.5 1 calc R . . I 1
C51A C -0.0108(14) 0.7476(7) 0.2884(7) 0.106(8) Uani 0.5 1 d D U . I 2
C52 C 0.0695(9) 0.7655(7) 0.2909(5) 0.066(9) Uani 0.5 1 d D U . I 1
H52 H 0.0797 0.7870 0.3011 0.079 Uiso 0.5 1 calc R . . I 1
C52A C 0.0306(15) 0.7469(11) 0.3042(7) 0.088(7) Uani 0.5 1 d . U . I 2
H52A H 0.0280 0.7593 0.3190 0.106 Uiso 0.5 1 calc R . . I 2
C53A C -0.0612(15) 0.7479(13) 0.2977(8) 0.142(9) Uani 0.5 1 d D U . . .
H53A H -0.0668 0.7741 0.3061 0.214 Uiso 0.5 1 calc GR . . I .
H53B H -0.0653 0.7241 0.3082 0.214 Uiso 0.5 1 calc GR . . I .
H53C H -0.0848 0.7456 0.2851 0.214 Uiso 0.5 1 calc GR . . I .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3940 10.1110 '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
Pb1 Pb1 Pb2 65.106(11) 14_455 8
Pb1 Pb1 Pb2 65.106(10) 14_455 .
Pb1 Pb1 Pb2 59.298(10) 14_455 14_455
Pb1 Pb1 Pb2 59.298(10) 14_455 11_455
Pb2 Pb1 Pb2 130.21(2) 8 .
Pb2 Pb1 Pb2 118.60(2) 14_455 11_455
Pb2 Pb1 Pb2 59.319(13) . 11_455
Pb2 Pb1 Pb2 94.615(14) 8 11_455
Pb2 Pb1 Pb2 94.613(14) . 14_455
Pb2 Pb1 Pb2 59.317(12) 8 14_455
O1 Pb1 Pb1 41.39(18) . 14_455
O1 Pb1 Pb1 41.39(18) 14_455 14_455
O1 Pb1 Pb2 100.49(15) . 8
O1 Pb1 Pb2 35.54(9) . .
O1 Pb1 Pb2 100.49(15) 14_455 .
O1 Pb1 Pb2 95.10(16) 14_455 11_455
O1 Pb1 Pb2 31.24(7) 14_455 14_455
O1 Pb1 Pb2 95.10(16) . 14_455
O1 Pb1 Pb2 31.24(7) . 11_455
O1 Pb1 Pb2 35.54(9) 14_455 8
O1 Pb1 O1 82.8(4) 14_455 .
O1 Pb1 O4 75.83(16) . 14_455
O1 Pb1 O4 75.83(17) 14_455 11_455
O1 Pb1 O4 90.37(18) 14_455 14_455
O1 Pb1 O4 90.37(18) . 11_455
O1 Pb1 O10 73.1(2) 14_455 20_566
O1 Pb1 O10 73.1(2) . 17_566
O1 Pb1 O10 152.6(2) 14_455 17_566
O1 Pb1 O10 152.6(2) . 20_566
O4 Pb1 Pb1 80.86(17) 14_455 14_455
O4 Pb1 Pb1 80.86(17) 11_455 14_455
O4 Pb1 Pb2 65.82(17) 11_455 11_455
O4 Pb1 Pb2 104.33(16) 14_455 11_455
O4 Pb1 Pb2 45.58(17) 14_455 .
O4 Pb1 Pb2 124.48(17) 11_455 .
O4 Pb1 Pb2 124.48(17) 14_455 8
O4 Pb1 Pb2 45.58(17) 11_455 8
O4 Pb1 Pb2 65.82(17) 14_455 14_455
O4 Pb1 Pb2 104.33(17) 11_455 14_455
O4 Pb1 O4 161.7(3) 11_455 14_455
O4 Pb1 O10 71.6(2) 11_455 20_566
O4 Pb1 O10 71.6(2) 14_455 17_566
O4 Pb1 O10 116.2(2) 11_455 17_566
O4 Pb1 O10 116.2(2) 14_455 20_566
O10 Pb1 Pb1 113.45(17) 20_566 14_455
O10 Pb1 Pb1 113.45(17) 17_566 14_455
O10 Pb1 Pb2 137.41(15) 20_566 11_455
O10 Pb1 Pb2 161.48(15) 17_566 8
O10 Pb1 Pb2 161.48(15) 20_566 .
O10 Pb1 Pb2 52.19(17) 17_566 .
O10 Pb1 Pb2 70.74(15) 17_566 11_455
O10 Pb1 Pb2 137.41(15) 17_566 14_455
O10 Pb1 Pb2 52.18(17) 20_566 8
O10 Pb1 Pb2 70.74(15) 20_566 14_455
O10 Pb1 O10 133.1(3) 17_566 20_566
Pb1 Pb2 Pb1 55.595(17) . 14_455
Pb1 Pb2 Pb2 63.030(9) . 11_455
Pb1 Pb2 Pb3 76.881(13) 14_455 .
Pb1 Pb2 Pb3 132.204(16) . .
Pb1 Pb2 Pb5 141.886(13) . 32_556
Pb1 Pb2 H2 63.0 14_455 .
Pb1 Pb2 H2 108.9 . .
Pb2 Pb2 Pb1 57.652(8) 11_455 14_455
Pb2 Pb2 Pb3 97.541(16) 11_455 .
Pb2 Pb2 Pb5 79.003(10) 11_455 32_556
Pb2 Pb2 H2 55.6 11_455 .
Pb3 Pb2 H2 42.7 . .
Pb5 Pb2 Pb1 107.295(13) 32_556 14_455
Pb5 Pb2 Pb3 52.696(11) 32_556 .
Pb5 Pb2 H2 44.3 32_556 .
O1 Pb2 Pb1 33.13(12) . 14_455
O1 Pb2 Pb1 37.77(13) . .
O1 Pb2 Pb2 33.0(2) . 11_455
O1 Pb2 Pb3 102.59(3) . .
O1 Pb2 Pb5 107.93(18) . 32_556
O1 Pb2 O2 88.0(2) . .
O1 Pb2 H2 71.2 . .
O1 Pb2 O3 94.1(2) . .
O1 Pb2 O4 75.0(2) . 14_455
O1 Pb2 O10 71.18(15) . 17_566
O1 Pb2 O11 112.0(2) . 30_556
O2 Pb2 Pb1 77.11(18) . 14_455
O2 Pb2 Pb1 125.65(17) . .
O2 Pb2 Pb2 70.02(17) . 11_455
O2 Pb2 Pb3 32.66(17) . .
O2 Pb2 Pb5 31.77(18) . 32_556
O2 Pb2 H2 16.8 . .
O2 Pb2 O3 75.3(3) . .
O2 Pb2 O4 146.0(2) . 14_455
O2 Pb2 O10 135.1(2) . 17_566
O2 Pb2 O11 78.2(2) . 30_556
O3 Pb2 Pb1 61.1(2) . 14_455
O3 Pb2 Pb1 99.93(19) . .
O3 Pb2 Pb2 114.2(2) . 11_455
O3 Pb2 Pb3 45.94(19) . .
O3 Pb2 Pb5 98.42(19) . 32_556
O3 Pb2 H2 77.2 . .
O3 Pb2 O4 76.8(2) . 14_455
O3 Pb2 O10 143.1(2) . 17_566
O3 Pb2 O11 141.9(2) . 30_556
O4 Pb2 Pb1 72.56(16) 14_455 14_455
O4 Pb2 Pb1 42.51(15) 14_455 .
O4 Pb2 Pb2 104.98(15) 14_455 11_455
O4 Pb2 Pb3 122.63(16) 14_455 .
O4 Pb2 Pb5 174.65(15) 14_455 32_556
O4 Pb2 H2 135.2 14_455 .
O4 Pb2 O10 66.9(2) 14_455 17_566
O4 Pb2 O11 135.4(2) 14_455 30_556
O10 Pb2 Pb1 100.57(16) 17_566 14_455
O10 Pb2 Pb1 48.00(16) 17_566 .
O10 Pb2 Pb2 71.34(14) 17_566 11_455
O10 Pb2 Pb3 167.66(14) 17_566 .
O10 Pb2 Pb5 118.12(15) 17_566 32_556
O10 Pb2 H2 125.3 17_566 .
O11 Pb2 Pb1 117.82(16) 30_556 .
O11 Pb2 Pb1 137.05(15) 30_556 14_455
O11 Pb2 Pb2 81.03(15) 30_556 11_455
O11 Pb2 Pb3 99.52(16) 30_556 .
O11 Pb2 Pb5 48.19(16) 30_556 32_556
O11 Pb2 H2 85.2 30_556 .
O11 Pb2 O10 73.9(2) 30_556 17_566
Pb2 Pb3 H2 42.6 . .
Pb4 Pb3 Pb2 115.648(15) . .
Pb4 Pb3 H2 107.1 . .
Pb5 Pb3 Pb2 62.938(12) 32_556 .
Pb5 Pb3 Pb4 59.151(12) 32_556 .
Pb5 Pb3 Pb6 66.612(13) 32_556 32_556
Pb5 Pb3 H2 50.4 32_556 .
Pb6 Pb3 Pb2 119.574(14) 32_556 .
Pb6 Pb3 Pb4 56.551(12) 32_556 .
Pb6 Pb3 H2 79.8 32_556 .
O2 Pb3 Pb2 30.81(17) . .
O2 Pb3 Pb4 100.38(17) . .
O2 Pb3 Pb5 41.24(17) . 32_556
O2 Pb3 Pb6 88.76(17) . 32_556
O2 Pb3 H2 17.6 . .
O2 Pb3 O3 64.6(2) . .
O2 Pb3 O5 65.4(3) . .
O2 Pb3 O7 131.6(3) . .
O2 Pb3 O9 74.9(2) . 19_666
O2 Pb3 O16 130.0(3) . 32_556
O3 Pb3 Pb2 36.55(15) . .
O3 Pb3 Pb4 142.27(17) . .
O3 Pb3 Pb5 99.29(16) . 32_556
O3 Pb3 Pb6 147.61(15) . 32_556
O3 Pb3 H2 69.4 . .
O3 Pb3 O16 147.9(3) . 32_556
O5 Pb3 Pb2 55.41(19) . .
O5 Pb3 Pb4 68.4(2) . .
O5 Pb3 Pb5 52.9(2) . 32_556
O5 Pb3 Pb6 112.8(2) . 32_556
O5 Pb3 H2 82.9 . .
O5 Pb3 O3 74.0(3) . .
O5 Pb3 O7 70.7(3) . .
O5 Pb3 O9 135.4(3) . 19_666
O5 Pb3 O16 136.6(3) . 32_556
O7 Pb3 Pb2 124.7(2) . .
O7 Pb3 Pb4 43.0(2) . .
O7 Pb3 Pb5 95.4(2) . 32_556
O7 Pb3 Pb6 90.4(2) . 32_556
O7 Pb3 H2 145.6 . .
O7 Pb3 O3 120.8(3) . .
O7 Pb3 O16 73.7(3) . 32_556
O9 Pb3 Pb2 98.11(16) 19_666 .
O9 Pb3 Pb4 101.32(16) 19_666 .
O9 Pb3 Pb5 83.94(17) 19_666 32_556
O9 Pb3 Pb6 45.02(16) 19_666 32_556
O9 Pb3 H2 58.0 19_666 .
O9 Pb3 O3 107.0(2) 19_666 .
O9 Pb3 O7 131.6(3) 19_666 .
O9 Pb3 O16 60.9(2) 19_666 32_556
O16 Pb3 Pb2 158.73(19) 32_556 .
O16 Pb3 Pb4 68.81(19) 32_556 .
O16 Pb3 Pb5 108.11(19) 32_556 32_556
O16 Pb3 Pb6 43.5(2) 32_556 32_556
O16 Pb3 H2 116.4 32_556 .
O17 Pb3 Pb2 103.84(18) 32_556 .
O17 Pb3 Pb4 31.28(17) 32_556 .
O17 Pb3 Pb5 41.01(18) 32_556 32_556
O17 Pb3 Pb6 34.78(18) 32_556 32_556
O17 Pb3 O2 78.2(2) 32_556 .
O17 Pb3 H2 79.5 32_556 .
O17 Pb3 O3 140.3(2) 32_556 .
O17 Pb3 O5 78.4(3) 32_556 .
O17 Pb3 O7 74.1(3) 32_556 .
O17 Pb3 O9 74.4(2) 32_556 19_666
O17 Pb3 O16 68.7(3) 32_556 32_556
Pb5 Pb4 Pb3 55.049(11) 32_556 .
Pb6 Pb4 Pb3 57.777(12) 32_556 .
Pb6 Pb4 Pb5 65.410(13) 32_556 32_556
O6 Pb4 Pb3 71.1(2) . .
O6 Pb4 Pb5 50.57(19) . 32_556
O6 Pb4 Pb6 113.41(19) . 32_556
O6 Pb4 O7 75.8(3) . .
O6 Pb4 O8 84.7(3) . .
O6 Pb4 O13 76.8(3) . 32_556
O6 Pb4 O15 144.2(3) . 32_556
O6 Pb4 O15 150.2(3) . 19_666
O6 Pb4 C31 77.8(3) . .
O7 Pb4 Pb3 44.9(2) . .
O7 Pb4 Pb5 93.3(2) . 32_556
O7 Pb4 Pb6 93.0(2) . 32_556
O7 Pb4 O13 140.5(3) . 32_556
O7 Pb4 O15 129.6(3) . 19_666
O7 Pb4 C31 23.7(4) . .
O8 Pb4 Pb3 92.1(3) . .
O8 Pb4 Pb5 129.2(3) . 32_556
O8 Pb4 Pb6 132.6(3) . 32_556
O8 Pb4 O7 47.5(3) . .
O8 Pb4 O13 153.8(3) . 32_556
O8 Pb4 O15 101.7(3) . 19_666
O8 Pb4 C31 23.8(4) . .
O13 Pb4 Pb3 99.13(18) 32_556 .
O13 Pb4 Pb5 47.27(18) 32_556 32_556
O13 Pb4 Pb6 72.69(18) 32_556 32_556
O13 Pb4 O15 86.2(2) 32_556 19_666
O13 Pb4 C31 154.2(3) 32_556 .
O15 Pb4 Pb3 73.55(19) 32_556 .
O15 Pb4 Pb3 136.63(16) 19_666 .
O15 Pb4 Pb5 128.95(16) 19_666 32_556
O15 Pb4 Pb5 111.17(19) 32_556 32_556
O15 Pb4 Pb6 48.51(18) 32_556 32_556
O15 Pb4 Pb6 83.76(15) 19_666 32_556
O15 Pb4 O7 75.0(3) 32_556 .
O15 Pb4 O8 90.6(3) 32_556 .
O15 Pb4 O13 115.2(3) 32_556 32_556
O15 Pb4 O15 65.5(3) 32_556 19_666
O15 Pb4 C31 83.7(3) 32_556 .
O17 Pb4 Pb3 29.95(17) 32_556 .
O17 Pb4 Pb5 38.11(18) 32_556 32_556
O17 Pb4 Pb6 36.53(17) 32_556 32_556
O17 Pb4 O6 78.3(3) 32_556 .
O17 Pb4 O7 74.6(3) 32_556 .
O17 Pb4 O8 122.0(3) 32_556 .
O17 Pb4 O13 72.4(2) 32_556 32_556
O17 Pb4 O15 119.9(2) 32_556 19_666
O17 Pb4 O15 74.3(3) 32_556 32_556
O17 Pb4 C31 98.2(4) 32_556 .
C31 Pb4 Pb3 68.3(3) . .
C31 Pb4 Pb5 111.1(3) . 32_556
C31 Pb4 Pb6 114.2(3) . 32_556
C31 Pb4 O15 118.6(3) . 19_666
Pb3 Pb5 Pb4 65.800(13) 28_565 28_565
Pb3 Pb5 Pb6 58.114(12) 28_565 .
Pb4 Pb5 Pb6 56.071(12) 28_565 .
O2 Pb5 Pb3 42.84(17) 28_565 28_565
O2 Pb5 Pb4 108.64(17) 28_565 28_565
O2 Pb5 Pb6 82.93(17) 28_565 .
O2 Pb5 O5 61.3(2) 28_565 28_565
O2 Pb5 O6 105.6(2) 28_565 28_565
O2 Pb5 O11 75.4(2) 28_565 3
O2 Pb5 O11 74.2(2) 28_565 .
O2 Pb5 O12 84.1(3) 28_565 .
O2 Pb5 O13 149.2(3) 28_565 .
O2 Pb5 O17 77.5(2) 28_565 .
O2 Pb5 C14 81.3(3) 28_565 .
O5 Pb5 Pb3 45.49(17) 28_565 28_565
O5 Pb5 Pb4 69.88(17) 28_565 28_565
O5 Pb5 Pb6 98.49(17) 28_565 .
O5 Pb5 O6 45.2(2) 28_565 28_565
O5 Pb5 O11 132.7(2) 28_565 .
O5 Pb5 O11 79.9(2) 28_565 3
O5 Pb5 C14 141.9(3) 28_565 .
O6 Pb5 Pb3 74.64(19) 28_565 28_565
O6 Pb5 Pb4 42.11(17) 28_565 28_565
O6 Pb5 Pb6 96.31(17) 28_565 .
O6 Pb5 O11 172.9(2) 28_565 .
O6 Pb5 O11 99.0(2) 28_565 3
O6 Pb5 C14 162.1(3) 28_565 .
O11 Pb5 Pb3 108.55(17) . 28_565
O11 Pb5 Pb3 108.84(16) 3 28_565
O11 Pb5 Pb4 141.06(15) 3 28_565
O11 Pb5 Pb4 144.88(16) . 28_565
O11 Pb5 Pb6 90.70(16) . .
O11 Pb5 Pb6 156.14(16) 3 .
O11 Pb5 O11 74.1(3) . 3
O11 Pb5 C14 98.8(3) 3 .
O11 Pb5 C14 24.7(3) . .
O12 Pb5 Pb3 88.14(19) . 28_565
O12 Pb5 Pb4 96.33(18) . 28_565
O12 Pb5 Pb6 43.86(18) . .
O12 Pb5 O5 133.6(3) . 28_565
O12 Pb5 O6 138.4(3) . 28_565
O12 Pb5 O11 48.6(2) . .
O12 Pb5 O11 122.5(2) . 3
O12 Pb5 O13 79.9(3) . .
O12 Pb5 C14 24.3(3) . .
O13 Pb5 Pb3 110.13(18) . 28_565
O13 Pb5 Pb4 48.14(17) . 28_565
O13 Pb5 Pb6 67.26(19) . .
O13 Pb5 O5 114.0(2) . 28_565
O13 Pb5 O6 71.5(2) . 28_565
O13 Pb5 O11 135.3(2) . 3
O13 Pb5 O11 112.3(2) . .
O13 Pb5 C14 93.9(3) . .
O17 Pb5 Pb3 38.56(17) . 28_565
O17 Pb5 Pb4 37.57(17) . 28_565
O17 Pb5 Pb6 29.35(16) . .
O17 Pb5 O5 70.5(2) . 28_565
O17 Pb5 O6 70.5(2) . 28_565
O17 Pb5 O11 146.8(2) . 3
O17 Pb5 O11 116.0(2) . .
O17 Pb5 O12 72.6(2) . .
O17 Pb5 O13 72.7(2) . .
O17 Pb5 C14 95.6(3) . .
C14 Pb5 Pb3 101.9(2) . 28_565
C14 Pb5 Pb4 120.2(2) . 28_565
C14 Pb5 Pb6 67.8(2) . .
Pb3 Pb6 Pb5 55.270(12) 28_565 .
Pb4 Pb6 Pb3 65.670(13) 28_565 28_565
Pb4 Pb6 Pb5 58.519(12) 28_565 .
O9 Pb6 Pb3 47.59(16) 14_455 28_565
O9 Pb6 Pb4 112.95(16) 14_455 28_565
O9 Pb6 Pb5 77.25(17) 14_455 .
O9 Pb6 O12 73.6(2) 14_455 .
O9 Pb6 O14 143.2(2) 14_455 14_455
O9 Pb6 O15 114.2(2) 14_455 .
O9 Pb6 C46 92.4(3) 14_455 .
O12 Pb6 Pb3 80.87(15) . 28_565
O12 Pb6 Pb4 92.57(16) . 28_565
O12 Pb6 Pb5 37.26(15) . .
O12 Pb6 O14 134.2(2) . 14_455
O12 Pb6 C46 144.6(3) . .
O14 Pb6 Pb3 118.6(2) . 28_565
O14 Pb6 Pb3 141.02(16) 14_455 28_565
O14 Pb6 Pb4 59.60(19) . 28_565
O14 Pb6 Pb4 92.09(15) 14_455 28_565
O14 Pb6 Pb5 139.41(16) 14_455 .
O14 Pb6 Pb5 73.3(2) . .
O14 Pb6 O9 148.4(3) . 14_455
O14 Pb6 O12 76.1(3) . .
O14 Pb6 O14 67.4(3) . 14_455
O14 Pb6 O15 83.0(3) . .
O14 Pb6 O16 131.1(3) . .
O14 Pb6 C46 107.6(3) . .
O15 Pb6 Pb3 77.34(17) . 28_565
O15 Pb6 Pb4 45.13(18) . 28_565
O15 Pb6 Pb5 101.34(18) . .
O15 Pb6 O12 137.5(2) . .
O15 Pb6 O14 64.9(2) . 14_455
O15 Pb6 C46 24.6(3) . .
O16 Pb6 Pb3 55.5(3) . 28_565
O16 Pb6 Pb4 79.4(2) . 28_565
O16 Pb6 Pb5 108.6(3) . .
O16 Pb6 O9 69.6(3) . 14_455
O16 Pb6 O12 135.2(3) . .
O16 Pb6 O14 90.4(3) . 14_455
O16 Pb6 O15 48.2(3) . .
O16 Pb6 C46 23.8(3) . .
O17 Pb6 Pb3 35.20(18) . 28_565
O17 Pb6 Pb4 38.72(18) . 28_565
O17 Pb6 Pb5 31.42(18) . .
O17 Pb6 O9 77.2(2) . 14_455
O17 Pb6 O12 68.1(2) . .
O17 Pb6 O14 130.7(2) . 14_455
O17 Pb6 O14 83.5(3) . .
O17 Pb6 O15 73.1(2) . .
O17 Pb6 O16 79.5(3) . .
O17 Pb6 C46 77.3(3) . .
C46 Pb6 Pb3 66.3(3) . 28_565
C46 Pb6 Pb4 62.7(3) . 28_565
C46 Pb6 Pb5 108.7(3) . .
C46 Pb6 O14 75.1(3) . 14_455
Pb1 O1 Pb1 97.2(4) 14_455 .
Pb2 O1 Pb1 106.69(5) . .
Pb2 O1 Pb1 115.64(5) . 14_455
Pb2 O1 Pb1 115.64(5) 11_455 .
Pb2 O1 Pb1 106.69(5) 11_455 14_455
Pb2 O1 Pb2 114.0(4) 11_455 .
Pb2 O2 Pb3 116.5(3) . .
Pb2 O2 Pb5 117.2(3) . 32_556
Pb2 O2 H2 111.6 . .
Pb3 O2 H2 102.4 . .
Pb5 O2 Pb3 95.9(2) 32_556 .
Pb5 O2 H2 111.4 32_556 .
Pb2 O3 Pb3 97.5(3) . .
C1 O3 Pb2 128.1(7) . .
C1 O3 Pb3 131.0(8) . .
Pb1 O4 Pb2 91.9(2) 14_455 14_455
C1 O4 Pb1 121.0(7) . 14_455
C1 O4 Pb2 145.1(7) . 14_455
Pb3 O5 Pb5 81.6(2) . 32_556
C16 O5 Pb3 126.0(8) . .
C16 O5 Pb5 95.2(8) . 32_556
Pb4 O6 Pb5 87.3(2) . 32_556
C16 O6 Pb4 120.9(9) . .
C16 O6 Pb5 94.6(7) . 32_556
Pb4 O7 Pb3 92.1(3) . .
C31 O7 Pb3 168.3(10) . .
C31 O7 Pb4 92.5(10) . .
C31 O8 Pb4 95.3(9) . .
Pb6 O9 Pb3 87.4(2) 14_455 27_565
C23 O9 Pb3 127.7(7) . 27_565
C23 O9 Pb6 127.0(8) . 14_455
Pb1 O10 Pb2 79.81(19) 17_566 17_566
C23 O10 Pb1 128.9(8) . 17_566
C23 O10 Pb2 147.3(8) . 17_566
Pb2 O11 Pb5 119.4(3) 18_666 .
Pb2 O11 Pb5 85.8(2) 18_666 3
Pb5 O11 Pb5 98.2(2) . 3
C14 O11 Pb2 121.1(8) . 18_666
C14 O11 Pb5 83.5(6) . .
C14 O11 Pb5 148.3(8) . 3
Pb5 O12 Pb6 98.9(2) . .
C14 O12 Pb5 104.7(7) . .
C14 O12 Pb6 153.6(7) . .
Pb5 O13 Pb4 84.6(2) . 28_565
C38 O13 Pb4 104.9(7) . 28_565
C38 O13 Pb5 112.6(8) . .
Pb6 O14 Pb6 112.6(3) . 14_455
C38 O14 Pb6 125.4(8) . 14_455
C38 O14 Pb6 121.9(8) . .
Pb4 O15 Pb4 110.0(3) 28_565 27_565
Pb4 O15 Pb6 86.4(2) 28_565 .
Pb6 O15 Pb4 124.5(3) . 27_565
C46 O15 Pb4 128.2(9) . 28_565
C46 O15 Pb4 114.0(8) . 27_565
C46 O15 Pb6 90.3(8) . .
Pb6 O16 Pb3 80.9(3) . 28_565
C46 O16 Pb3 111.4(11) . 28_565
C46 O16 Pb6 98.5(9) . .
Pb3 O17 Pb4 118.8(3) 28_565 28_565
Pb3 O17 Pb5 100.4(3) 28_565 .
Pb4 O17 Pb5 104.3(3) 28_565 .
Pb6 O17 Pb3 110.0(3) . 28_565
Pb6 O17 Pb4 104.8(3) . 28_565
Pb6 O17 Pb5 119.2(3) . .
O3 C1 O4 124.5(10) . .
O3 C1 C2 119.0(10) . .
O4 C1 C2 116.5(10) . .
C3 C2 C1 118.3(12) . .
C7 C2 C1 123.9(11) . .
C7 C2 C3 117.8(12) . .
C2 C3 H3 120.4 . .
C2 C3 C4 119.2(15) . .
C4 C3 H3 120.4 . .
C3 C4 H4 118.4 . .
C5 C4 C3 123.2(15) . .
C5 C4 H4 118.4 . .
C4 C5 C6 116.1(13) . .
C4 C5 C8 121.5(13) . .
C6 C5 C8 122.4(13) . .
C5 C6 H6 119.9 . .
C5 C6 C7 120.2(13) . .
C5 C6 C15 117.5(17) . .
C7 C6 H6 119.9 . .
C7 C6 C15 114.9(17) . .
C2 C7 C6 123.2(13) . .
C2 C7 H7 118.4 . .
C6 C7 H7 118.4 . .
C9 C8 C5 119.7(13) . .
C13 C8 C5 121.9(13) . .
C13 C8 C9 118.3(13) . .
C8 C9 H9 119.4 . .
C8 C9 C10 121.2(15) . .
C10 C9 H9 119.4 . .
C9 C10 H10 119.2 . .
C11 C10 C9 121.5(14) . .
C11 C10 H10 119.2 . .
C10 C11 C14 122.3(12) . .
C12 C11 C10 117.7(11) . .
C12 C11 C14 120.1(11) . .
C11 C12 H12 119.7 . .
C11 C12 C13 120.6(12) . .
C13 C12 H12 119.7 . .
C8 C13 C12 120.6(13) . .
C8 C13 H13 119.7 . .
C8 C13 C15A 125.9(17) . .
C12 C13 H13 119.7 . .
C12 C13 C15A 112.5(16) . .
O11 C14 Pb5 71.8(6) . .
O11 C14 O12 121.2(10) . .
O11 C14 C11 119.4(10) . .
O12 C14 Pb5 51.0(5) . .
O12 C14 C11 119.4(11) . .
C11 C14 Pb5 162.2(9) . .
C6 C15 H15A 109.5 . .
C6 C15 H15B 109.5 . .
C6 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C15A H15D 109.5 . .
C13 C15A H15E 109.5 . .
C13 C15A H15F 109.5 . .
H15D C15A H15E 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
O5 C16 O6 122.4(11) . .
O5 C16 C17 118.2(12) . .
O6 C16 C17 119.4(12) . .
C18 C17 C16 120.2(12) . .
C18 C17 C22 120.9(12) . .
C22 C17 C16 118.7(12) . .
C17 C18 H18 119.3 . .
C17 C18 C19 121.5(14) . .
C19 C18 H18 119.3 . .
C18 C19 H19 120.8 . .
C20 C19 C18 118.4(15) . .
C20 C19 H19 120.8 . .
C19 C20 C27 117.8(15) . .
C21 C20 C19 120.2(14) . .
C21 C20 C27 121.9(15) . .
C20 C21 C22 119.2(15) . .
C20 C21 C30 121.9(15) . .
C22 C21 C30 118.6(17) . .
C17 C22 C21 119.8(14) . .
C17 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
O9 C23 O10 122.0(10) . .
O9 C23 C24 121.9(11) . .
O10 C23 C24 116.1(10) . .
C25 C24 C23 123.0(11) . .
C25 C24 C29 109(2) . .
C25 C24 C29A 117.4(13) . .
C29 C24 C23 119.2(17) . .
C29A C24 C23 117.6(13) . .
C24 C25 H25 119.3 . .
C24 C25 C26 121.4(13) . .
C26 C25 H25 119.3 . .
C25 C26 H26 118.8 . .
C27 C26 C25 122.5(14) . .
C27 C26 H26 118.8 . .
C26 C27 C20 124.8(13) . .
C26 C27 C28 111(2) . .
C26 C27 C28A 114.2(15) . .
C28 C27 C20 118.2(17) . .
C28A C27 C20 117.5(15) . .
C27 C28 H28 121.3 . .
C29 C28 C27 117(3) . .
C29 C28 H28 121.3 . .
C27 C28A H28A 119.4 . .
C27 C28A C29A 121(2) . .
C29A C28A H28A 119.4 . .
C24 C29 H29 119.3 . .
C28 C29 C24 121(3) . .
C28 C29 H29 119.3 . .
C24 C29A C28A 118.5(18) . .
C24 C29A H29A 120.8 . .
C28A C29A H29A 120.8 . .
C21 C30 H30A 109.5 . .
C21 C30 H30B 109.5 . .
C21 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O7 C31 Pb4 63.8(8) . .
O7 C31 O8 124.2(14) . .
O7 C31 C32 119.5(16) . .
O8 C31 Pb4 60.8(8) . .
O8 C31 C32 116.3(14) . .
C32 C31 Pb4 173.8(12) . .
C33 C32 C31 123.4(16) . .
C33 C32 C37 119.3(15) . .
C37 C32 C31 117.3(16) . .
C32 C33 H33 119.4 . .
C32 C33 C34 121.2(19) . .
C34 C33 H33 119.4 . .
C33 C34 H34 120.5 . .
C35 C34 C33 119(2) . .
C35 C34 H34 120.5 . .
C34 C35 C36 120.5(17) . .
C34 C35 C42 131(3) . .
C34 C35 C42A 114(2) . .
C36 C35 C42 107(3) . .
C36 C35 C42A 125(2) . .
C35 C36 H36 119.6 . .
C35 C36 C37 120.8(18) . .
C37 C36 H36 119.6 . .
C32 C37 C36 119.3(17) . .
C32 C37 H37 120.4 . .
C36 C37 H37 120.4 . .
O13 C38 C39 116.2(12) . .
O14 C38 O13 125.7(11) . .
O14 C38 C39 118.1(12) . .
C40 C39 C38 122.6(13) . .
C40 C39 C44 113.2(17) . .
C40 C39 C44A 114.2(15) . .
C44 C39 C38 116.4(17) . .
C44A C39 C38 119.4(15) . .
C39 C40 H40 118.6 . .
C41 C40 C39 122.7(15) . .
C41 C40 H40 118.6 . .
C40 C41 H41A 120.1 . .
C40 C41 H41 117.9 . .
C40 C41 C42A 124(2) . .
C42 C41 C40 120(3) . .
C42 C41 H41A 120.1 . .
C42A C41 H41 117.9 . .
C41 C42 C35 118(5) . .
C41 C42 C43 122(4) . .
C43 C42 C35 119(5) . .
C35 C42A C43A 121(3) . .
C41 C42A C35 119(3) . .
C41 C42A C43A 120(3) . .
C44 C43 C42 118(4) . .
C44 C43 C45 103(3) . .
C45 C43 C42 137(4) . .
C44A C43A C42A 104(2) . .
C45A C43A C42A 130(3) . .
C45A C43A C44A 126(3) . .
C39 C44 H44 122.2 . .
C43 C44 C39 116(3) . .
C43 C44 H44 122.2 . .
C39 C44A C43A 129(2) . .
C39 C44A H44A 115.4 . .
C43A C44A H44A 115.4 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43A C45A H45D 109.5 . .
C43A C45A H45E 109.5 . .
C43A C45A H45F 109.5 . .
H45D C45A H45E 109.5 . .
H45D C45A H45F 109.5 . .
H45E C45A H45F 109.5 . .
O15 C46 Pb6 65.1(7) . .
O15 C46 C47 116.7(12) . .
O16 C46 Pb6 57.7(7) . .
O16 C46 O15 122.0(13) . .
O16 C46 C47 121.2(13) . .
C47 C46 Pb6 173.9(11) . .
C46 C47 C52A 109.7(18) . .
C48 C47 C46 124.2(14) . .
C48 C47 C52 110.6(17) . .
C48 C47 C52A 114.4(19) . .
C52 C47 C46 122.5(16) . .
C47 C48 H48 118.3 . .
C47 C48 C49 123.4(16) . .
C49 C48 H48 118.3 . .
C48 C49 H49 118.7 . .
C48 C49 H49A 124.6 . .
C48 C49 C50A 110.8(17) . .
C50 C49 C48 122.6(19) . .
C50 C49 H49 118.7 . .
C50A C49 H49A 124.6 . .
C49 C50 C50 119(3) . 21_565
C49 C50 C51 115(3) . .
C51 C50 C50 110(3) . 21_565
C49 C50A C50A 89(3) . 21_565
C51A C50A C49 121(3) . .
C51A C50A C50A 148(4) . 21_565
C50 C51 H51 119.4 . .
C50 C51 C52 121(3) . .
C52 C51 H51 119.4 . .
C50A C51A C52A 110(4) . .
C50A C51A C53A 130(4) . .
C52A C51A C53A 119(4) . .
C47 C52 H52 118.4 . .
C51 C52 C47 123(2) . .
C51 C52 H52 118.4 . .
C47 C52A H52A 120.4 . .
C51A C52A C47 119(3) . .
C51A C52A H52A 120.4 . .
C51A C53A H53A 109.5 . .
C51A C53A H53B 109.5 . .
C51A C53A H53C 109.5 . .
H53A C53A H53B 109.5 . .
H53A C53A H53C 109.5 . .
H53B C53A H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 Pb1 3.6221(12) 14_455
Pb1 Pb2 3.7748(5) 8
Pb1 Pb2 3.9822(5) 11_455
Pb1 Pb2 3.7748(5) .
Pb1 Pb2 3.9822(5) 14_455
Pb1 O1 2.414(7) .
Pb1 O1 2.414(7) 14_455
Pb1 O4 2.552(7) 11_455
Pb1 O4 2.552(7) 14_455
Pb1 O10 2.850(8) 17_566
Pb1 O10 2.850(8) 20_566
Pb2 Pb1 3.9822(5) 14_455
Pb2 Pb2 3.8427(8) 11_455
Pb2 Pb3 4.0243(7) .
Pb2 Pb5 3.9749(6) 32_556
Pb2 O1 2.291(5) .
Pb2 O2 2.304(7) .
Pb2 H2 2.7322 .
Pb2 O3 2.418(8) .
Pb2 O4 2.698(7) 14_455
Pb2 O10 3.030(8) 17_566
Pb2 O11 2.869(9) 30_556
Pb3 Pb4 3.9510(7) .
Pb3 Pb5 3.5505(6) 32_556
Pb3 Pb6 3.6682(6) 32_556
Pb3 O2 2.427(7) .
Pb3 H2 2.7373 .
Pb3 O3 2.917(8) .
Pb3 O5 2.559(9) .
Pb3 O7 2.790(10) .
Pb3 O9 2.711(7) 19_666
Pb3 O16 3.062(12) 32_556
Pb3 O17 2.251(7) 32_556
Pb4 Pb5 3.7189(6) 32_556
Pb4 Pb6 3.6179(6) 32_556
Pb4 O6 2.497(9) .
Pb4 O7 2.698(10) .
Pb4 O8 2.635(10) .
Pb4 O13 2.782(8) 32_556
Pb4 O15 3.031(8) 19_666
Pb4 O15 2.569(9) 32_556
Pb4 O17 2.340(7) 32_556
Pb4 C31 3.004(14) .
Pb5 Pb3 3.5504(6) 28_565
Pb5 Pb4 3.7188(6) 28_565
Pb5 Pb6 3.9652(7) .
Pb5 O2 2.353(7) 28_565
Pb5 O5 2.864(9) 28_565
Pb5 O6 2.875(8) 28_565
Pb5 O11 2.971(8) 3
Pb5 O11 2.891(8) .
Pb5 O12 2.430(7) .
Pb5 O13 2.744(9) .
Pb5 O17 2.369(7) .
Pb5 C14 3.024(11) .
Pb6 Pb3 3.6681(6) 28_565
Pb6 Pb4 3.6182(6) 28_565
Pb6 O9 2.597(8) 14_455
Pb6 O12 2.781(8) .
Pb6 O14 2.496(9) .
Pb6 O14 3.010(9) 14_455
Pb6 O15 2.716(8) .
Pb6 O16 2.559(10) .
Pb6 O17 2.227(7) .
Pb6 C46 2.994(13) .
O1 Pb1 2.414(6) 14_455
O1 Pb2 2.291(5) 11_455
O2 Pb5 2.353(7) 32_556
O2 H2 0.8476 .
O3 C1 1.246(13) .
O4 Pb1 2.552(7) 14_455
O4 Pb2 2.698(7) 14_455
O4 C1 1.254(13) .
O5 Pb5 2.864(9) 32_556
O5 C16 1.259(14) .
O6 Pb5 2.876(8) 32_556
O6 C16 1.260(15) .
O7 C31 1.210(17) .
O8 C31 1.219(18) .
O9 Pb3 2.711(7) 27_565
O9 Pb6 2.597(8) 14_455
O9 C23 1.236(12) .
O10 Pb1 2.850(8) 17_566
O10 Pb2 3.030(8) 17_566
O10 C23 1.268(13) .
O11 Pb2 2.869(9) 18_666
O11 Pb5 2.971(8) 3
O11 C14 1.274(14) .
O12 C14 1.286(13) .
O13 Pb4 2.782(8) 28_565
O13 C38 1.268(14) .
O14 Pb6 3.010(9) 14_455
O14 C38 1.244(15) .
O15 Pb4 3.031(8) 27_565
O15 Pb4 2.569(9) 28_565
O15 C46 1.246(15) .
O16 Pb3 3.062(12) 28_565
O16 C46 1.222(15) .
O17 Pb3 2.250(7) 28_565
O17 Pb4 2.340(7) 28_565
C1 C2 1.504(15) .
C2 C3 1.362(17) .
C2 C7 1.313(16) .
C3 H3 0.9300 .
C3 C4 1.410(19) .
C4 H4 0.9300 .
C4 C5 1.343(19) .
C5 C6 1.367(18) .
C5 C8 1.464(16) .
C6 H6 0.9300 .
C6 C7 1.402(16) .
C6 C15 1.477(18) .
C7 H7 0.9300 .
C8 C9 1.35(2) .
C8 C13 1.343(18) .
C9 H9 0.9300 .
C9 C10 1.386(18) .
C10 H10 0.9300 .
C10 C11 1.353(17) .
C11 C12 1.348(17) .
C11 C14 1.487(15) .
C12 H12 0.9300 .
C12 C13 1.422(16) .
C13 H13 0.9300 .
C13 C15A 1.50(3) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C15A H15D 0.9600 .
C15A H15E 0.9600 .
C15A H15F 0.9600 .
C16 C17 1.511(16) .
C17 C18 1.320(18) .
C17 C22 1.358(17) .
C18 H18 0.9300 .
C18 C19 1.416(18) .
C19 H19 0.9300 .
C19 C20 1.38(2) .
C20 C21 1.37(2) .
C20 C27 1.485(18) .
C21 C22 1.417(18) .
C21 C30 1.47(2) .
C22 H22 0.9300 .
C23 C24 1.481(15) .
C24 C25 1.331(16) .
C24 C29 1.415(19) .
C24 C29A 1.40(2) .
C25 H25 0.9300 .
C25 C26 1.383(16) .
C26 H26 0.9300 .
C26 C27 1.350(18) .
C27 C28 1.422(19) .
C27 C28A 1.40(3) .
C28 H28 0.9300 .
C28 C29 1.406(14) .
C28A H28A 0.9300 .
C28A C29A 1.40(3) .
C29 H29 0.9300 .
C29A H29A 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.546(19) .
C32 C33 1.33(2) .
C32 C37 1.36(2) .
C33 H33 0.9300 .
C33 C34 1.46(2) .
C34 H34 0.9300 .
C34 C35 1.30(3) .
C35 C36 1.36(2) .
C35 C42 1.64(6) .
C35 C42A 1.46(4) .
C36 H36 0.9300 .
C36 C37 1.414(19) .
C37 H37 0.9300 .
C38 C39 1.526(16) .
C39 C40 1.358(18) .
C39 C44 1.49(4) .
C39 C44A 1.48(3) .
C40 H40 0.9300 .
C40 C41 1.355(17) .
C41 H41A 0.9300 .
C41 H41 0.9300 .
C41 C42 1.25(7) .
C41 C42A 1.41(4) .
C42 C43 1.45(7) .
C42A C43A 1.61(5) .
C43 C44 1.39(4) .
C43 C45 1.421(19) .
C43A C44A 1.52(3) .
C43A C45A 1.483(19) .
C44 H44 0.9300 .
C44A H44A 0.9300 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C45A H45D 0.9600 .
C45A H45E 0.9600 .
C45A H45F 0.9600 .
C46 C47 1.509(18) .
C47 C48 1.312(19) .
C47 C52 1.389(17) .
C47 C52A 1.65(4) .
C48 H48 0.9300 .
C48 C49 1.420(18) .
C49 H49 0.9300 .
C49 H49A 0.9300 .
C49 C50 1.29(3) .
C49 C50A 1.62(4) .
C50 C50 1.69(6) 21_565
C50 C51 1.374(19) .
C50A C50A 1.83(7) 21_565
C50A C51A 1.37(5) .
C51 H51 0.9300 .
C51 C52 1.380(18) .
C51A C52A 1.43(5) .
C51A C53A 1.44(2) .
C52 H52 0.9300 .
C52A H52A 0.9300 .
C53A H53A 0.9600 .
C53A H53B 0.9600 .
C53A H53C 0.9600 .
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
Pb1 O4 C1 O3 22.8(16) 14_455 . . .
Pb1 O4 C1 C2 -156.2(8) 14_455 . . .
Pb1 O10 C23 O9 90.5(13) 17_566 . . .
Pb1 O10 C23 C24 -90.4(13) 17_566 . . .
Pb2 O3 C1 O4 50.1(16) . . . .
Pb2 O3 C1 C2 -130.9(9) . . . .
Pb2 O4 C1 O3 -135.0(11) 14_455 . . .
Pb2 O4 C1 C2 45.9(18) 14_455 . . .
Pb2 O10 C23 O9 -122.5(12) 17_566 . . .
Pb2 O10 C23 C24 56.6(19) 17_566 . . .
Pb2 O11 C14 Pb5 120.6(6) 18_666 . . .
Pb2 O11 C14 O12 107.6(11) 18_666 . . .
Pb2 O11 C14 C11 -74.6(13) 18_666 . . .
Pb3 O3 C1 O4 -104.2(12) . . . .
Pb3 O3 C1 C2 74.8(14) . . . .
Pb3 O5 C16 O6 66.3(17) . . . .
Pb3 O5 C16 C17 -112.0(11) . . . .
Pb3 O7 C31 Pb4 -113(6) . . . .
Pb3 O7 C31 O8 -121(5) . . . .
Pb3 O7 C31 C32 61(6) . . . .
Pb3 O9 C23 O10 -5.7(18) 27_565 . . .
Pb3 O9 C23 C24 175.2(9) 27_565 . . .
Pb3 O16 C46 Pb6 83.5(6) 28_565 . . .
Pb3 O16 C46 O15 72.8(17) 28_565 . . .
Pb3 O16 C46 C47 -103.6(15) 28_565 . . .
Pb4 O6 C16 O5 -72.7(15) . . . .
Pb4 O6 C16 C17 105.6(12) . . . .
Pb4 O7 C31 O8 -7.8(18) . . . .
Pb4 O7 C31 C32 174.0(12) . . . .
Pb4 O8 C31 O7 8.0(18) . . . .
Pb4 O8 C31 C32 -173.7(11) . . . .
Pb4 O13 C38 O14 -5.7(15) 28_565 . . .
Pb4 O13 C38 C39 175.9(10) 28_565 . . .
Pb4 O15 C46 Pb6 128.5(6) 27_565 . . .
Pb4 O15 C46 Pb6 -85.6(8) 28_565 . . .
Pb4 O15 C46 O16 -75.6(19) 28_565 . . .
Pb4 O15 C46 O16 138.5(14) 27_565 . . .
Pb4 O15 C46 C47 100.9(14) 28_565 . . .
Pb4 O15 C46 C47 -45.0(16) 27_565 . . .
Pb5 O5 C16 O6 -17.0(14) 32_556 . . .
Pb5 O5 C16 C17 164.7(10) 32_556 . . .
Pb5 O6 C16 O5 17.0(14) 32_556 . . .
Pb5 O6 C16 C17 -164.8(10) 32_556 . . .
Pb5 O11 C14 Pb5 -95.0(12) 3 . . .
Pb5 O11 C14 O12 -108.0(14) 3 . . .
Pb5 O11 C14 O12 -13.0(11) . . . .
Pb5 O11 C14 C11 69.8(18) 3 . . .
Pb5 O11 C14 C11 164.8(11) . . . .
Pb5 O12 C14 O11 16.0(13) . . . .
Pb5 O12 C14 C11 -161.9(9) . . . .
Pb5 O13 C38 O14 84.6(14) . . . .
Pb5 O13 C38 C39 -93.8(11) . . . .
Pb6 O9 C23 O10 115.0(11) 14_455 . . .
Pb6 O9 C23 C24 -64.1(15) 14_455 . . .
Pb6 O12 C14 Pb5 -152.6(18) . . . .
Pb6 O12 C14 O11 -136.7(13) . . . .
Pb6 O12 C14 C11 45(2) . . . .
Pb6 O14 C38 O13 -68.3(16) . . . .
Pb6 O14 C38 O13 116.7(12) 14_455 . . .
Pb6 O14 C38 C39 110.0(11) . . . .
Pb6 O14 C38 C39 -64.9(14) 14_455 . . .
Pb6 O15 C46 O16 10.0(16) . . . .
Pb6 O15 C46 C47 -173.5(13) . . . .
Pb6 O16 C46 O15 -10.7(17) . . . .
Pb6 O16 C46 C47 172.9(13) . . . .
O3 C1 C2 C3 -5.3(19) . . . .
O3 C1 C2 C7 173.3(13) . . . .
O4 C1 C2 C3 173.8(13) . . . .
O4 C1 C2 C7 -7.7(19) . . . .
O5 C16 C17 C18 3(2) . . . .
O5 C16 C17 C22 -172.4(13) . . . .
O6 C16 C17 C18 -175.3(14) . . . .
O6 C16 C17 C22 9(2) . . . .
O7 C31 C32 C33 20(3) . . . .
O7 C31 C32 C37 -156.8(15) . . . .
O8 C31 C32 C33 -158.6(18) . . . .
O8 C31 C32 C37 25(2) . . . .
O9 C23 C24 C25 -2(2) . . . .
O9 C23 C24 C29 -147(3) . . . .
O9 C23 C24 C29A 161.6(19) . . . .
O10 C23 C24 C25 179.1(14) . . . .
O10 C23 C24 C29 34(4) . . . .
O10 C23 C24 C29A -18(2) . . . .
O13 C38 C39 C40 173.3(14) . . . .
O13 C38 C39 C44 -40(3) . . . .
O13 C38 C39 C44A 17(3) . . . .
O14 C38 C39 C40 -5(2) . . . .
O14 C38 C39 C44 142(2) . . . .
O14 C38 C39 C44A -162(2) . . . .
O15 C46 C47 C48 -18(3) . . . .
O15 C46 C47 C52 -177.4(19) . . . .
O15 C46 C47 C52A 122.8(19) . . . .
O16 C46 C47 C48 158.7(18) . . . .
O16 C46 C47 C52 -1(3) . . . .
O16 C46 C47 C52A -61(2) . . . .
C1 C2 C3 C4 -174.8(15) . . . .
C1 C2 C7 C6 176.9(15) . . . .
C2 C3 C4 C5 -3(3) . . . .
C3 C2 C7 C6 -5(3) . . . .
C3 C4 C5 C6 -3(3) . . . .
C3 C4 C5 C8 178.9(16) . . . .
C4 C5 C6 C7 5(3) . . . .
C4 C5 C6 C15 154(2) . . . .
C4 C5 C8 C9 -87(2) . . . .
C4 C5 C8 C13 89(2) . . . .
C5 C6 C7 C2 -1(3) . . . .
C5 C8 C9 C10 176.3(17) . . . .
C5 C8 C13 C12 -175.0(14) . . . .
C5 C8 C13 C15A -7(3) . . . .
C6 C5 C8 C9 95(2) . . . .
C6 C5 C8 C13 -89(2) . . . .
C7 C2 C3 C4 7(2) . . . .
C8 C5 C6 C7 -176.9(15) . . . .
C8 C5 C6 C15 -28(3) . . . .
C8 C9 C10 C11 -3(3) . . . .
C9 C8 C13 C12 1(3) . . . .
C9 C8 C13 C15A 169(2) . . . .
C9 C10 C11 C12 5(3) . . . .
C9 C10 C11 C14 -175.2(16) . . . .
C10 C11 C12 C13 -4(2) . . . .
C10 C11 C14 Pb5 116(3) . . . .
C10 C11 C14 O11 -10(2) . . . .
C10 C11 C14 O12 168.1(13) . . . .
C11 C12 C13 C8 1(2) . . . .
C11 C12 C13 C15A -169(2) . . . .
C12 C11 C14 Pb5 -64(3) . . . .
C12 C11 C14 O11 170.1(13) . . . .
C12 C11 C14 O12 -12.0(19) . . . .
C13 C8 C9 C10 0(3) . . . .
C14 C11 C12 C13 176.5(13) . . . .
C15 C6 C7 C2 -151(2) . . . .
C16 C17 C18 C19 -176.5(14) . . . .
C16 C17 C22 C21 176.5(15) . . . .
C17 C18 C19 C20 2(3) . . . .
C18 C17 C22 C21 1(2) . . . .
C18 C19 C20 C21 -3(3) . . . .
C18 C19 C20 C27 172.3(15) . . . .
C19 C20 C21 C22 3(3) . . . .
C19 C20 C21 C30 176.6(19) . . . .
C19 C20 C27 C26 78(2) . . . .
C19 C20 C27 C28 -132(2) . . . .
C19 C20 C27 C28A -80(3) . . . .
C20 C21 C22 C17 -2(3) . . . .
C20 C27 C28 C29 178(3) . . . .
C20 C27 C28A C29A -179(2) . . . .
C21 C20 C27 C26 -107(2) . . . .
C21 C20 C27 C28 43(3) . . . .
C21 C20 C27 C28A 95(3) . . . .
C22 C17 C18 C19 -1(3) . . . .
C23 C24 C25 C26 -179.7(15) . . . .
C23 C24 C29 C28 -176(3) . . . .
C23 C24 C29A C28A -177(2) . . . .
C24 C25 C26 C27 -1(3) . . . .
C25 C24 C29 C28 35(6) . . . .
C25 C24 C29A C28A -13(3) . . . .
C25 C26 C27 C20 -175.9(17) . . . .
C25 C26 C27 C28 32(3) . . . .
C25 C26 C27 C28A -17(3) . . . .
C26 C27 C28 C29 -28(4) . . . .
C26 C27 C28A C29A 21(4) . . . .
C27 C20 C21 C22 -172.1(15) . . . .
C27 C20 C21 C30 1(3) . . . .
C27 C28 C29 C24 -5(7) . . . .
C27 C28A C29A C24 -6(4) . . . .
C29 C24 C25 C26 -32(3) . . . .
C29A C24 C25 C26 17(3) . . . .
C30 C21 C22 C17 -175.8(18) . . . .
C31 C32 C33 C34 -175.6(18) . . . .
C31 C32 C37 C36 175.9(15) . . . .
C32 C33 C34 C35 -1(4) . . . .
C33 C32 C37 C36 -1(3) . . . .
C33 C34 C35 C36 1(4) . . . .
C33 C34 C35 C42 164(4) . . . .
C33 C34 C35 C42A 176(2) . . . .
C34 C35 C36 C37 -1(3) . . . .
C34 C35 C42 C41 -45(7) . . . .
C34 C35 C42 C43 125(5) . . . .
C34 C35 C42A C41 -90(4) . . . .
C34 C35 C42A C43A 83(4) . . . .
C35 C36 C37 C32 1(3) . . . .
C35 C42 C43 C44 -165(4) . . . .
C35 C42 C43 C45 36(10) . . . .
C35 C42A C43A C44A 165(3) . . . .
C35 C42A C43A C45A -14(7) . . . .
C36 C35 C42 C41 120(5) . . . .
C36 C35 C42 C43 -70(6) . . . .
C36 C35 C42A C41 86(4) . . . .
C36 C35 C42A C43A -101(4) . . . .
C37 C32 C33 C34 1(3) . . . .
C38 C39 C40 C41 -178.0(14) . . . .
C38 C39 C44 C43 -178(3) . . . .
C38 C39 C44A C43A 169(3) . . . .
C39 C40 C41 C42 -21(5) . . . .
C39 C40 C41 C42A 7(3) . . . .
C40 C39 C44 C43 -28(4) . . . .
C40 C39 C44A C43A 11(5) . . . .
C40 C41 C42 C35 169(3) . . . .
C40 C41 C42 C43 0(8) . . . .
C40 C41 C42A C35 -170(2) . . . .
C40 C41 C42A C43A 17(5) . . . .
C41 C42 C43 C44 4(9) . . . .
C41 C42 C43 C45 -156(6) . . . .
C41 C42A C43A C44A -22(5) . . . .
C41 C42A C43A C45A 159(4) . . . .
C42 C35 C36 C37 -168(3) . . . .
C42 C43 C44 C39 11(6) . . . .
C42A C35 C36 C37 -176(2) . . . .
C42A C43A C44A C39 9(5) . . . .
C44 C39 C40 C41 34(3) . . . .
C44A C39 C40 C41 -20(3) . . . .
C45 C43 C44 C39 177(3) . . . .
C45A C43A C44A C39 -172(4) . . . .
C46 C47 C48 C49 175.0(15) . . . .
C46 C47 C52 C51 -179.9(19) . . . .
C46 C47 C52A C51A -159(2) . . . .
C47 C48 C49 C50 19(3) . . . .
C47 C48 C49 C50A -18(3) . . . .
C48 C47 C52 C51 18(3) . . . .
C48 C47 C52A C51A -14(3) . . . .
C48 C49 C50 C50 -139(3) . . . 21_565
C48 C49 C50 C51 -5(3) . . . .
C48 C49 C50A C50A 162.3(19) . . . 21_565
C48 C49 C50A C51A -28(3) . . . .
C49 C50 C51 C52 0(2) . . . .
C49 C50A C51A C52A 46(3) . . . .
C49 C50A C51A C53A -128(3) . . . .
C50 C50 C51 C52 138(3) 21_565 . . .
C50 C51 C52 C47 -7(2) . . . .
C50A C50A C51A C52A -154(6) 21_565 . . .
C50A C50A C51A C53A 32(7) 21_565 . . .
C50A C51A C52A C47 -25(3) . . . .
C52 C47 C48 C49 -23(3) . . . .
C52A C47 C48 C49 36(3) . . . .
C53A C51A C52A C47 150(3) . . . .
