#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:47:39 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223861 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/02/7700272.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_7700272
loop_
_publ_author_name
'Someşan, Adrian-Alexandru'
'Roisnel, Thierry'
'Dorcet, Vincent'
'Silvestru, Cristian'
'Sarazin, Yann'
_publ_section_title
;
 Aminofluoroalkoxide amido and boryloxo lead(ii) complexes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9944
_journal_page_last               9948
_journal_paper_doi               10.1039/c9dt02110h
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C120 H184 B4 O6 Pb4'
_chemical_formula_sum            'C120 H184 B4 O6 Pb4'
_chemical_formula_weight         2594.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-06-07 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.021(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4703(4)
_cell_length_b                   17.3016(7)
_cell_length_c                   25.8438(8)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4873
_cell_measurement_theta_min      2.4829
_cell_measurement_wavelength     0.71073
_cell_volume                     6019.4(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            54935
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         2.354
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.626
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       stick
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.442
_refine_diff_density_min         -2.976
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         13672
_refine_ls_number_restraints     552
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0537
_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)+(0.0574P)²+13.8844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9479
_reflns_number_total             13672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt02110h2.cif
_cod_data_source_block           SAA59
_cod_depositor_comments
'Adding full bibliography for 7700269--7700272.cif.'
_cod_database_code               7700272
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.30814(2) 0.57381(2) 0.54830(2) 0.01714(8) Uani 1 1 d . . . . .
Pb2 Pb 0.48992(2) 0.56328(2) 0.44835(2) 0.02157(9) Uani 1 1 d . . . . .
O1 O 0.3826(4) 0.6624(3) 0.50036(19) 0.0176(11) Uani 1 1 d . . . . .
O2 O 0.3969(4) 0.4963(3) 0.5007(2) 0.0225(12) Uani 1 1 d . . . . .
O3 O 0.5596(3) 0.4621(3) 0.39501(18) 0.0148(10) Uani 1 1 d . . . . .
B1 B 0.3420(6) 0.7224(4) 0.4736(3) 0.0154(15) Uani 1 1 d . . . . .
C2 C 0.2262(5) 0.7444(4) 0.4744(3) 0.0135(13) Uani 1 1 d . . . . .
C3 C 0.2019(6) 0.8183(4) 0.4928(3) 0.0198(15) Uani 1 1 d . . . . .
C4 C 0.1040(6) 0.8453(4) 0.4890(3) 0.0281(19) Uani 1 1 d . . . . .
H4 H 0.089945 0.895851 0.501106 0.034 Uiso 1 1 calc R U . . .
C5 C 0.0263(6) 0.8004(5) 0.4681(4) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.0499(6) 0.7274(4) 0.4521(3) 0.0258(17) Uani 1 1 d . . . . .
H6 H -0.001919 0.695185 0.438652 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1458(5) 0.6985(4) 0.4546(3) 0.0177(14) Uani 1 1 d . . . . .
C8 C 0.2807(6) 0.8701(4) 0.5192(3) 0.0205(16) Uani 1 1 d . . . . .
H8 H 0.342733 0.839003 0.524642 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3047(7) 0.9394(4) 0.4858(4) 0.034(2) Uani 1 1 d . . . . .
H9A H 0.355255 0.971272 0.503785 0.050 Uiso 1 1 calc R U . . .
H9B H 0.330009 0.921555 0.452787 0.050 Uiso 1 1 calc R U . . .
H9C H 0.244453 0.970143 0.479327 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2467(6) 0.8969(5) 0.5723(3) 0.0296(19) Uani 1 1 d . . . . .
H10A H 0.231453 0.851782 0.593476 0.044 Uiso 1 1 calc R U . . .
H10B H 0.299873 0.927034 0.589607 0.044 Uiso 1 1 calc R U . . .
H10C H 0.187250 0.929176 0.567767 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0798(7) 0.8316(6) 0.4618(5) 0.062(3) Uani 1 1 d . . . . .
H11 H -0.124770 0.785953 0.457105 0.074 Uiso 1 1 calc R U . . .
C12 C -0.1135(8) 0.8748(7) 0.5074(5) 0.073(4) Uani 1 1 d . . . . .
H12A H -0.105800 0.842229 0.538334 0.110 Uiso 1 1 calc R U . . .
H12B H -0.073396 0.921682 0.512091 0.110 Uiso 1 1 calc R U . . .
H12C H -0.183504 0.888955 0.502011 0.110 Uiso 1 1 calc R U . . .
C13 C -0.0902(12) 0.8794(11) 0.4130(7) 0.135(8) Uani 1 1 d . . . . .
H13A H -0.067325 0.849214 0.383642 0.203 Uiso 1 1 calc R U . . .
H13B H -0.160005 0.893590 0.406863 0.203 Uiso 1 1 calc R U . . .
H13C H -0.049897 0.926316 0.416944 0.203 Uiso 1 1 calc R U . . .
C14 C 0.1602(6) 0.6153(4) 0.4337(3) 0.0226(16) Uani 1 1 d . . . . .
H14 H 0.232214 0.601499 0.437255 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1267(6) 0.6063(5) 0.3780(3) 0.0270(18) Uani 1 1 d . . . . .
H15A H 0.137568 0.552824 0.367018 0.041 Uiso 1 1 calc R U . . .
H15B H 0.055875 0.618764 0.374170 0.041 Uiso 1 1 calc R U . . .
H15C H 0.164812 0.641349 0.356528 0.041 Uiso 1 1 calc R U . . .
C16 C 0.0995(7) 0.5569(4) 0.4658(4) 0.034(2) Uani 1 1 d . . . . .
H16A H 0.119584 0.561231 0.502455 0.051 Uiso 1 1 calc R U . . .
H16B H 0.028497 0.568459 0.461285 0.051 Uiso 1 1 calc R U . . .
H16C H 0.112213 0.504214 0.453712 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4171(5) 0.7732(4) 0.4408(3) 0.0157(14) Uani 1 1 d . . . . .
C22 C 0.5038(6) 0.8062(4) 0.4638(3) 0.0188(15) Uani 1 1 d . . . . .
C23 C 0.5638(6) 0.8543(4) 0.4339(3) 0.0194(15) Uani 1 1 d . . . . .
H23 H 0.621569 0.876260 0.450188 0.023 Uiso 1 1 calc R U . . .
C24 C 0.5439(5) 0.8712(4) 0.3828(3) 0.0181(15) Uani 1 1 d . . . . .
C25 C 0.4597(6) 0.8366(4) 0.3604(3) 0.0234(16) Uani 1 1 d . . . . .
H25 H 0.444232 0.846051 0.324780 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3971(5) 0.7888(4) 0.3876(3) 0.0188(15) Uani 1 1 d . . . . .
C27 C 0.5369(6) 0.7907(4) 0.5200(3) 0.0223(16) Uani 1 1 d . . . . .
H27 H 0.482695 0.761453 0.536908 0.027 Uiso 1 1 calc R U . . .
C28 C 0.6314(7) 0.7389(5) 0.5211(4) 0.040(2) Uani 1 1 d . . . . .
H28A H 0.617909 0.691677 0.501148 0.060 Uiso 1 1 calc R U . . .
H28B H 0.686261 0.767175 0.505897 0.060 Uiso 1 1 calc R U . . .
H28C H 0.649659 0.725228 0.557016 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5565(7) 0.8641(5) 0.5508(3) 0.032(2) Uani 1 1 d . . . . .
H29A H 0.577327 0.850774 0.586426 0.048 Uiso 1 1 calc R U . . .
H29B H 0.609066 0.893905 0.534785 0.048 Uiso 1 1 calc R U . . .
H29C H 0.495607 0.895156 0.551164 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6120(6) 0.9216(4) 0.3524(3) 0.0251(17) Uani 1 1 d . . . . .
H30 H 0.663428 0.942989 0.377262 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6652(7) 0.8751(5) 0.3128(4) 0.040(2) Uani 1 1 d . . . . .
H31A H 0.708922 0.909035 0.293558 0.059 Uiso 1 1 calc R U . . .
H31B H 0.704851 0.834678 0.330252 0.059 Uiso 1 1 calc R U . . .
H31C H 0.616436 0.851110 0.288722 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5570(7) 0.9906(5) 0.3268(4) 0.038(2) Uani 1 1 d . . . . .
H32A H 0.522931 1.020042 0.353309 0.057 Uiso 1 1 calc R U . . .
H32B H 0.604947 1.024109 0.310074 0.057 Uiso 1 1 calc R U . . .
H32C H 0.508164 0.971557 0.300867 0.057 Uiso 1 1 calc R U . . .
C33 C 0.3116(6) 0.7495(4) 0.3577(3) 0.0213(16) Uani 1 1 d . . . . .
H33 H 0.279545 0.713423 0.382346 0.026 Uiso 1 1 calc R U . . .
C34 C 0.3488(8) 0.7003(6) 0.3134(4) 0.049(3) Uani 1 1 d . . . . .
H34A H 0.292121 0.675926 0.295039 0.073 Uiso 1 1 calc R U . . .
H34B H 0.384388 0.733207 0.289385 0.073 Uiso 1 1 calc R U . . .
H34C H 0.393681 0.660282 0.327339 0.073 Uiso 1 1 calc R U . . .
C35 C 0.2313(7) 0.8070(6) 0.3388(4) 0.046(2) Uani 1 1 d . . . . .
H35A H 0.178149 0.779059 0.319916 0.069 Uiso 1 1 calc R U . . .
H35B H 0.203921 0.833427 0.368654 0.069 Uiso 1 1 calc R U . . .
H35C H 0.260726 0.845075 0.315864 0.069 Uiso 1 1 calc R U . . .
B41 B 0.5759(6) 0.4637(4) 0.3436(3) 0.0146(15) Uani 1 1 d . . . . .
C42 C 0.4874(5) 0.4808(4) 0.3027(3) 0.0154(14) Uani 1 1 d . . . . .
C43 C 0.3922(5) 0.4483(4) 0.3089(3) 0.0136(13) Uani 1 1 d . . . . .
C44 C 0.3149(6) 0.4651(4) 0.2731(3) 0.0220(16) Uani 1 1 d . . . . .
H44 H 0.251667 0.442550 0.278179 0.026 Uiso 1 1 calc R U . . .
C45 C 0.3254(6) 0.5128(4) 0.2307(3) 0.0230(16) Uani 1 1 d . . . . .
C46 C 0.4197(6) 0.5436(4) 0.2239(3) 0.0265(17) Uani 1 1 d . . . . .
H46 H 0.429755 0.575991 0.194861 0.032 Uiso 1 1 calc R U . . .
C47 C 0.4995(6) 0.5287(4) 0.2580(3) 0.0213(15) Uani 1 1 d . . . . .
C48 C 0.3664(5) 0.3908(4) 0.3514(3) 0.0180(15) Uani 1 1 d . . . . .
H48 H 0.426894 0.383088 0.374343 0.022 Uiso 1 1 calc R U . . .
C49 C 0.2844(6) 0.4200(4) 0.3841(3) 0.0238(17) Uani 1 1 d . . . . .
H49A H 0.270096 0.381634 0.410700 0.036 Uiso 1 1 calc R U . . .
H49B H 0.304893 0.468628 0.400659 0.036 Uiso 1 1 calc R U . . .
H49C H 0.224550 0.428767 0.362156 0.036 Uiso 1 1 calc R U . . .
C50 C 0.3382(6) 0.3123(4) 0.3269(3) 0.0257(18) Uani 1 1 d . . . . .
H50A H 0.392439 0.294125 0.305750 0.039 Uiso 1 1 calc R U . . .
H50B H 0.326363 0.274604 0.354325 0.039 Uiso 1 1 calc R U . . .
H50C H 0.277678 0.318166 0.305048 0.039 Uiso 1 1 calc R U . . .
C51 C 0.2383(7) 0.5299(5) 0.1934(3) 0.034(2) Uani 1 1 d . . . . .
H51 H 0.193276 0.483995 0.194234 0.041 Uiso 1 1 calc R U . . .
C52 C 0.1786(8) 0.5985(5) 0.2119(4) 0.049(3) Uani 1 1 d . . . . .
H52A H 0.160898 0.590217 0.247967 0.074 Uiso 1 1 calc R U . . .
H52B H 0.218582 0.645684 0.209622 0.074 Uiso 1 1 calc R U . . .
H52C H 0.117992 0.603989 0.190170 0.074 Uiso 1 1 calc R U . . .
C53 C 0.2677(10) 0.5393(8) 0.1384(4) 0.071(4) Uani 1 1 d . . . . .
H53A H 0.305920 0.493989 0.127936 0.107 Uiso 1 1 calc R U . . .
H53B H 0.207991 0.544120 0.115839 0.107 Uiso 1 1 calc R U . . .
H53C H 0.308581 0.585815 0.135292 0.107 Uiso 1 1 calc R U . . .
C54 C 0.5982(7) 0.5650(5) 0.2460(4) 0.035(2) Uani 1 1 d . . . . .
H54 H 0.649721 0.542972 0.270572 0.041 Uiso 1 1 calc R U . . .
C55 C 0.5927(7) 0.6535(5) 0.2558(5) 0.054(3) Uani 1 1 d . . . . .
H55A H 0.656551 0.677292 0.248074 0.081 Uiso 1 1 calc R U . . .
H55B H 0.540139 0.676079 0.233412 0.081 Uiso 1 1 calc R U . . .
H55C H 0.578059 0.662960 0.292136 0.081 Uiso 1 1 calc R U . . .
C56 C 0.6295(8) 0.5475(8) 0.1912(4) 0.062(3) Uani 1 1 d . . . . .
H56A H 0.693595 0.572148 0.185315 0.093 Uiso 1 1 calc R U . . .
H56B H 0.635604 0.491492 0.186767 0.093 Uiso 1 1 calc R U . . .
H56C H 0.579370 0.567654 0.166326 0.093 Uiso 1 1 calc R U . . .
C61 C 0.6885(6) 0.4387(4) 0.3326(3) 0.0215(13) Uani 1 1 d . . . . .
C62 C 0.7051(6) 0.3586(5) 0.3248(3) 0.0257(14) Uani 1 1 d . . . . .
C63 C 0.8010(7) 0.3291(6) 0.3312(4) 0.0440(19) Uani 1 1 d . . . . .
H63 H 0.812008 0.275549 0.325810 0.053 Uiso 1 1 calc R U . . .
C64 C 0.8808(7) 0.3763(7) 0.3453(4) 0.0457(19) Uani 1 1 d . . . . .
C65 C 0.8650(6) 0.4540(6) 0.3495(3) 0.0418(18) Uani 1 1 d . . . . .
H65 H 0.920548 0.486872 0.356027 0.050 Uiso 1 1 calc R U . . .
C66 C 0.7711(6) 0.4867(5) 0.3447(3) 0.0297(15) Uani 1 1 d . . . . .
C67 C 0.6161(7) 0.3069(4) 0.3099(3) 0.0293(18) Uani 1 1 d . . . . .
H67 H 0.556216 0.332645 0.323898 0.035 Uiso 1 1 calc R U . . .
C68 C 0.5994(9) 0.3039(7) 0.2513(4) 0.060(3) Uani 1 1 d . . . . .
H68A H 0.597688 0.356559 0.237390 0.090 Uiso 1 1 calc R U . . .
H68B H 0.653627 0.275025 0.235968 0.090 Uiso 1 1 calc R U . . .
H68C H 0.536092 0.278066 0.242865 0.090 Uiso 1 1 calc R U . . .
C69 C 0.6190(10) 0.2262(6) 0.3325(5) 0.072(4) Uani 1 1 d . . . . .
H69A H 0.629775 0.229305 0.370102 0.107 Uiso 1 1 calc R U . . .
H69B H 0.555811 0.200062 0.324392 0.107 Uiso 1 1 calc R U . . .
H69C H 0.673346 0.197022 0.317496 0.107 Uiso 1 1 calc R U . . .
C70A C 0.9710(16) 0.3199(16) 0.3500(9) 0.033(3) Uani 0.436(19) 1 d . U P A 1
H70A H 0.948185 0.265308 0.345231 0.040 Uiso 0.436(19) 1 calc R U P A 1
C71A C 1.015(2) 0.3325(18) 0.4070(10) 0.049(7) Uani 0.436(19) 1 d . . P A 1
H71D H 1.029858 0.387369 0.412447 0.073 Uiso 0.436(19) 1 calc R U P A 1
H71E H 1.076018 0.302152 0.412014 0.073 Uiso 0.436(19) 1 calc R U P A 1
H71F H 0.966198 0.315601 0.431928 0.073 Uiso 0.436(19) 1 calc R U P A 1
C72A C 1.0420(7) 0.3420(6) 0.3076(4) 0.050(3) Uani 0.436(19) 1 d . . P A 1
H72A H 1.099844 0.307636 0.309271 0.075 Uiso 0.436(19) 1 calc R U P A 1
H72B H 1.007788 0.336837 0.273624 0.075 Uiso 0.436(19) 1 calc R U P A 1
H72C H 1.063757 0.395567 0.312582 0.075 Uiso 0.436(19) 1 calc R U P A 1
C70B C 0.9926(12) 0.3570(12) 0.3572(7) 0.033(3) Uani 0.564(19) 1 d . U P A 2
H70B H 1.025599 0.401636 0.375433 0.040 Uiso 0.564(19) 1 calc R U P A 2
C71B C 0.9979(16) 0.2862(16) 0.3916(9) 0.060(6) Uani 0.564(19) 1 d . . P A 2
H71A H 0.970422 0.298540 0.425214 0.090 Uiso 0.564(19) 1 calc R U P A 2
H71B H 1.067266 0.270017 0.396578 0.090 Uiso 0.564(19) 1 calc R U P A 2
H71C H 0.959328 0.244245 0.375212 0.090 Uiso 0.564(19) 1 calc R U P A 2
C72B C 1.0420(7) 0.3420(6) 0.3076(4) 0.050(3) Uani 0.564(19) 1 d . . P A 2
H72D H 1.037881 0.388334 0.285808 0.075 Uiso 0.564(19) 1 calc R U P A 2
H72E H 1.111839 0.328742 0.314712 0.075 Uiso 0.564(19) 1 calc R U P A 2
H72F H 1.008623 0.298903 0.289473 0.075 Uiso 0.564(19) 1 calc R U P A 2
C73 C 0.7596(7) 0.5728(5) 0.3524(4) 0.039(2) Uani 1 1 d . . . . .
H73 H 0.688225 0.586278 0.345521 0.047 Uiso 1 1 calc R U . . .
C74 C 0.7892(8) 0.5997(6) 0.4082(4) 0.053(3) Uani 1 1 d . . . . .
H74A H 0.780296 0.655748 0.410875 0.080 Uiso 1 1 calc R U . . .
H74B H 0.747091 0.573688 0.433009 0.080 Uiso 1 1 calc R U . . .
H74C H 0.858963 0.586618 0.415992 0.080 Uiso 1 1 calc R U . . .
C75 C 0.8222(8) 0.6175(7) 0.3132(5) 0.069(4) Uani 1 1 d . . . . .
H75A H 0.814156 0.673165 0.318617 0.104 Uiso 1 1 calc R U . . .
H75B H 0.892365 0.603550 0.318370 0.104 Uiso 1 1 calc R U . . .
H75C H 0.799657 0.604039 0.277905 0.104 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Pb1 O1 81.08(18) . .
O2 Pb1 O3 76.85(17) . 3_666
O1 Pb1 O3 100.50(17) . 3_666
O2 Pb1 Pb2 35.79(13) . 3_666
O1 Pb1 Pb2 96.42(12) . 3_666
O3 Pb1 Pb2 42.00(11) 3_666 3_666
O2 Pb1 Pb2 34.67(13) . .
O1 Pb1 Pb2 46.44(12) . .
O3 Pb1 Pb2 85.10(12) 3_666 .
Pb2 Pb1 Pb2 57.077(9) 3_666 .
O2 Pb2 O2 77.7(2) . 3_666
O2 Pb2 O3 102.02(17) . .
O2 Pb2 O3 74.52(17) 3_666 .
O2 Pb2 O1 72.28(17) . .
O2 Pb2 O1 112.01(17) 3_666 .
O3 Pb2 O1 169.46(16) . .
O2 Pb2 Pb2 39.11(13) . 3_666
O2 Pb2 Pb2 38.58(13) 3_666 3_666
O3 Pb2 Pb2 87.74(11) . 3_666
O1 Pb2 Pb2 92.74(10) . 3_666
O2 Pb2 Pb1 94.83(13) . 3_666
O2 Pb2 Pb1 35.23(13) 3_666 3_666
O3 Pb2 Pb1 40.19(11) . 3_666
O1 Pb2 Pb1 147.20(11) . 3_666
Pb2 Pb2 Pb1 61.728(10) 3_666 3_666
O2 Pb2 Pb1 34.58(13) . .
O2 Pb2 Pb1 93.88(13) 3_666 .
O3 Pb2 Pb1 136.26(11) . .
O1 Pb2 Pb1 37.74(10) . .
Pb2 Pb2 Pb1 61.197(10) 3_666 .
Pb1 Pb2 Pb1 122.925(8) 3_666 .
B1 O1 Pb1 129.0(5) . .
B1 O1 Pb2 117.2(4) . .
Pb1 O1 Pb2 95.82(16) . .
Pb1 O2 Pb2 110.7(2) . .
Pb1 O2 Pb2 109.0(2) . 3_666
Pb2 O2 Pb2 102.3(2) . 3_666
B41 O3 Pb1 118.1(4) . 3_666
B41 O3 Pb2 128.3(4) . .
Pb1 O3 Pb2 97.81(17) 3_666 .
O1 B1 C21 116.1(6) . .
O1 B1 C2 123.4(7) . .
C21 B1 C2 120.5(6) . .
C3 C2 C7 116.5(7) . .
C3 C2 B1 117.2(6) . .
C7 C2 B1 126.1(6) . .
C4 C3 C2 120.6(7) . .
C4 C3 C8 118.2(6) . .
C2 C3 C8 121.1(7) . .
C5 C4 C3 122.2(7) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C6 C5 C4 116.8(7) . .
C6 C5 C11 121.2(8) . .
C4 C5 C11 122.0(8) . .
C5 C6 C7 123.1(8) . .
C5 C6 H6 118.5 . .
C7 C6 H6 118.5 . .
C6 C7 C2 120.7(7) . .
C6 C7 C14 116.6(7) . .
C2 C7 C14 122.7(6) . .
C9 C8 C3 111.6(7) . .
C9 C8 C10 110.2(6) . .
C3 C8 C10 110.6(6) . .
C9 C8 H8 108.1 . .
C3 C8 H8 108.1 . .
C10 C8 H8 108.1 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C13 111.5(11) . .
C12 C11 C5 113.8(10) . .
C13 C11 C5 109.9(11) . .
C12 C11 H11 107.1 . .
C13 C11 H11 107.1 . .
C5 C11 H11 107.1 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C7 113.1(6) . .
C15 C14 C16 107.3(6) . .
C7 C14 C16 110.0(7) . .
C15 C14 H14 108.8 . .
C7 C14 H14 108.8 . .
C16 C14 H14 108.8 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C21 C26 117.2(7) . .
C22 C21 B1 121.7(6) . .
C26 C21 B1 121.0(6) . .
C23 C22 C21 119.3(7) . .
C23 C22 C27 118.1(6) . .
C21 C22 C27 122.5(7) . .
C24 C23 C22 123.9(7) . .
C24 C23 H23 118.1 . .
C22 C23 H23 118.1 . .
C23 C24 C25 116.1(7) . .
C23 C24 C30 121.6(7) . .
C25 C24 C30 122.3(7) . .
C26 C25 C24 123.1(7) . .
C26 C25 H25 118.5 . .
C24 C25 H25 118.5 . .
C25 C26 C21 120.4(7) . .
C25 C26 C33 118.1(7) . .
C21 C26 C33 121.4(6) . .
C29 C27 C22 112.9(6) . .
C29 C27 C28 110.2(7) . .
C22 C27 C28 109.2(7) . .
C29 C27 H27 108.1 . .
C22 C27 H27 108.1 . .
C28 C27 H27 108.1 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 C24 111.0(7) . .
C31 C30 C32 110.9(7) . .
C24 C30 C32 112.3(7) . .
C31 C30 H30 107.5 . .
C24 C30 H30 107.5 . .
C32 C30 H30 107.5 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C26 C33 C34 111.5(7) . .
C26 C33 C35 112.5(6) . .
C34 C33 C35 111.6(8) . .
C26 C33 H33 106.9 . .
C34 C33 H33 106.9 . .
C35 C33 H33 106.9 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O3 B41 C42 120.8(7) . .
O3 B41 C61 110.6(6) . .
C42 B41 C61 128.3(7) . .
C43 C42 C47 116.7(7) . .
C43 C42 B41 120.7(6) . .
C47 C42 B41 122.6(6) . .
C44 C43 C42 119.9(7) . .
C44 C43 C48 115.3(6) . .
C42 C43 C48 124.7(6) . .
C45 C44 C43 123.6(7) . .
C45 C44 H44 118.2 . .
C43 C44 H44 118.2 . .
C44 C45 C46 116.6(7) . .
C44 C45 C51 121.3(8) . .
C46 C45 C51 122.1(7) . .
C47 C46 C45 122.4(7) . .
C47 C46 H46 118.8 . .
C45 C46 H46 118.8 . .
C46 C47 C42 120.7(7) . .
C46 C47 C54 117.3(7) . .
C42 C47 C54 122.0(7) . .
C49 C48 C43 112.0(6) . .
C49 C48 C50 110.6(6) . .
C43 C48 C50 109.8(6) . .
C49 C48 H48 108.1 . .
C43 C48 H48 108.1 . .
C50 C48 H48 108.1 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C53 C51 C52 112.0(8) . .
C53 C51 C45 113.5(8) . .
C52 C51 C45 110.9(7) . .
C53 C51 H51 106.6 . .
C52 C51 H51 106.6 . .
C45 C51 H51 106.6 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C47 C54 C56 112.5(8) . .
C47 C54 C55 109.2(7) . .
C56 C54 C55 111.4(8) . .
C47 C54 H54 107.9 . .
C56 C54 H54 107.9 . .
C55 C54 H54 107.9 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C66 C61 C62 118.5(7) . .
C66 C61 B41 122.8(7) . .
C62 C61 B41 116.2(6) . .
C63 C62 C61 119.3(9) . .
C63 C62 C67 122.0(8) . .
C61 C62 C67 118.7(7) . .
C64 C63 C62 121.5(10) . .
C64 C63 H63 119.2 . .
C62 C63 H63 119.2 . .
C65 C64 C63 118.6(9) . .
C65 C64 C70A 137.0(13) . .
C63 C64 C70A 104.3(13) . .
C65 C64 C70B 110.2(12) . .
C63 C64 C70B 131.2(12) . .
C64 C65 C66 122.5(10) . .
C64 C65 H65 118.7 . .
C66 C65 H65 118.7 . .
C65 C66 C61 119.3(9) . .
C65 C66 C73 119.1(8) . .
C61 C66 C73 121.6(7) . .
C69 C67 C68 110.6(9) . .
C69 C67 C62 115.6(8) . .
C68 C67 C62 110.8(7) . .
C69 C67 H67 106.4 . .
C68 C67 H67 106.4 . .
C62 C67 H67 106.4 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C72A C70A C64 107.1(16) . .
C72A C70A C71A 114(2) . .
C64 C70A C71A 104.5(18) . .
C72A C70A H70A 110.2 . .
C64 C70A H70A 110.2 . .
C71A C70A H70A 110.2 . .
C70A C71A H71D 109.5 . .
C70A C71A H71E 109.5 . .
H71D C71A H71E 109.5 . .
C70A C71A H71F 109.5 . .
H71D C71A H71F 109.5 . .
H71E C71A H71F 109.5 . .
C70A C72A H72A 109.5 . .
C70A C72A H72B 109.5 . .
H72A C72A H72B 109.5 . .
C70A C72A H72C 109.5 . .
H72A C72A H72C 109.5 . .
H72B C72A H72C 109.5 . .
C72B C70B C71B 110.6(17) . .
C72B C70B C64 108.9(12) . .
C71B C70B C64 108.2(15) . .
C72B C70B H70B 109.7 . .
C71B C70B H70B 109.7 . .
C64 C70B H70B 109.7 . .
C70B C71B H71A 109.5 . .
C70B C71B H71B 109.5 . .
H71A C71B H71B 109.5 . .
C70B C71B H71C 109.5 . .
H71A C71B H71C 109.5 . .
H71B C71B H71C 109.5 . .
C70B C72B H72D 109.5 . .
C70B C72B H72E 109.5 . .
H72D C72B H72E 109.5 . .
C70B C72B H72F 109.5 . .
H72D C72B H72F 109.5 . .
H72E C72B H72F 109.5 . .
C66 C73 C75 110.2(9) . .
C66 C73 C74 113.2(7) . .
C75 C73 C74 109.3(8) . .
C66 C73 H73 108.0 . .
C75 C73 H73 108.0 . .
C74 C73 H73 108.0 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O2 2.201(5) .
Pb1 O1 2.231(5) .
Pb1 O3 2.350(5) 3_666
Pb1 Pb2 3.6078(4) 3_666
Pb1 Pb2 3.6260(4) .
Pb2 O2 2.206(5) .
Pb2 O2 2.231(5) 3_666
Pb2 O3 2.437(5) .
Pb2 O1 2.641(5) .
Pb2 Pb2 3.4560(5) 3_666
O1 B1 1.352(9) .
O3 B41 1.355(10) .
B1 C21 1.605(11) .
B1 C2 1.607(11) .
C2 C3 1.407(9) .
C2 C7 1.424(10) .
C3 C4 1.398(11) .
C3 C8 1.531(10) .
C4 C5 1.397(11) .
C4 H4 0.9500 .
C5 C6 1.369(11) .
C5 C11 1.532(12) .
C6 C7 1.384(10) .
C6 H6 0.9500 .
C7 C14 1.552(10) .
C8 C9 1.519(10) .
C8 C10 1.534(10) .
C8 H8 1.0000 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.480(16) .
C11 C13 1.509(19) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.500(11) .
C14 C16 1.557(11) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C21 C22 1.413(10) .
C21 C26 1.418(10) .
C22 C23 1.409(10) .
C22 C27 1.529(10) .
C23 C24 1.372(10) .
C23 H23 0.9500 .
C24 C25 1.390(10) .
C24 C30 1.507(10) .
C25 C26 1.390(10) .
C25 H25 0.9500 .
C26 C33 1.524(9) .
C27 C29 1.518(10) .
C27 C28 1.557(12) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.503(12) .
C30 C32 1.541(11) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.524(11) .
C33 C35 1.536(12) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
B41 C42 1.593(11) .
B41 C61 1.612(11) .
C42 C43 1.416(10) .
C42 C47 1.435(10) .
C43 C44 1.399(10) .
C43 C48 1.531(10) .
C44 C45 1.382(11) .
C44 H44 0.9500 .
C45 C46 1.395(12) .
C45 C51 1.521(11) .
C46 C47 1.389(11) .
C46 H46 0.9500 .
C47 C54 1.513(11) .
C48 C49 1.502(10) .
C48 C50 1.540(10) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C53 1.500(14) .
C51 C52 1.520(12) .
C51 H51 1.0000 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C56 1.521(13) .
C54 C55 1.555(12) .
C54 H54 1.0000 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C61 C66 1.414(11) .
C61 C62 1.419(11) .
C62 C63 1.393(11) .
C62 C67 1.534(12) .
C63 C64 1.388(15) .
C63 H63 0.9500 .
C64 C65 1.366(14) .
C64 C70A 1.56(2) .
C64 C70B 1.563(18) .
C65 C66 1.388(11) .
C65 H65 0.9500 .
C66 C73 1.512(12) .
C67 C69 1.513(12) .
C67 C68 1.524(13) .
C67 H67 1.0000 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70A C72A 1.53(3) .
C70A C71A 1.58(4) .
C70A H70A 1.0000 .
C71A H71D 0.9800 .
C71A H71E 0.9800 .
C71A H71F 0.9800 .
C72A H72A 0.9800 .
C72A H72B 0.9800 .
C72A H72C 0.9800 .
C70B C72B 1.488(19) .
C70B C71B 1.51(3) .
C70B H70B 1.0000 .
C71B H71A 0.9800 .
C71B H71B 0.9800 .
C71B H71C 0.9800 .
C72B H72D 0.9800 .
C72B H72E 0.9800 .
C72B H72F 0.9800 .
C73 C75 1.547(12) .
C73 C74 1.554(14) .
C73 H73 1.0000 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
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
Pb1 O1 B1 C21 -177.3(4) .
Pb2 O1 B1 C21 -52.9(7) .
Pb1 O1 B1 C2 3.7(10) .
Pb2 O1 B1 C2 128.1(6) .
O1 B1 C2 C3 119.8(7) .
C21 B1 C2 C3 -59.2(9) .
O1 B1 C2 C7 -65.4(10) .
C21 B1 C2 C7 115.6(7) .
C7 C2 C3 C4 -3.0(11) .
B1 C2 C3 C4 172.4(7) .
C7 C2 C3 C8 174.7(6) .
B1 C2 C3 C8 -9.9(10) .
C2 C3 C4 C5 1.3(13) .
C8 C3 C4 C5 -176.5(8) .
C3 C4 C5 C6 1.2(14) .
C3 C4 C5 C11 -177.1(10) .
C4 C5 C6 C7 -1.8(14) .
C11 C5 C6 C7 176.5(9) .
C5 C6 C7 C2 0.0(13) .
C5 C6 C7 C14 -178.7(8) .
C3 C2 C7 C6 2.3(10) .
B1 C2 C7 C6 -172.5(7) .
C3 C2 C7 C14 -179.0(7) .
B1 C2 C7 C14 6.1(11) .
C4 C3 C8 C9 -71.7(9) .
C2 C3 C8 C9 110.5(8) .
C4 C3 C8 C10 51.3(9) .
C2 C3 C8 C10 -126.4(8) .
C6 C5 C11 C12 137.6(11) .
C4 C5 C11 C12 -44.2(16) .
C6 C5 C11 C13 -96.5(14) .
C4 C5 C11 C13 81.7(14) .
C6 C7 C14 C15 58.4(9) .
C2 C7 C14 C15 -120.3(8) .
C6 C7 C14 C16 -61.6(9) .
C2 C7 C14 C16 119.8(7) .
O1 B1 C21 C22 -54.0(9) .
C2 B1 C21 C22 125.0(7) .
O1 B1 C21 C26 128.1(7) .
C2 B1 C21 C26 -52.9(9) .
C26 C21 C22 C23 1.9(10) .
B1 C21 C22 C23 -176.0(6) .
C26 C21 C22 C27 -176.7(6) .
B1 C21 C22 C27 5.3(10) .
C21 C22 C23 C24 -0.4(11) .
C27 C22 C23 C24 178.3(7) .
C22 C23 C24 C25 -1.2(11) .
C22 C23 C24 C30 -178.6(7) .
C23 C24 C25 C26 1.3(11) .
C30 C24 C25 C26 178.7(7) .
C24 C25 C26 C21 0.2(12) .
C24 C25 C26 C33 -175.5(7) .
C22 C21 C26 C25 -1.8(10) .
B1 C21 C26 C25 176.2(7) .
C22 C21 C26 C33 173.7(6) .
B1 C21 C26 C33 -8.3(10) .
C23 C22 C27 C29 53.5(9) .
C21 C22 C27 C29 -127.8(7) .
C23 C22 C27 C28 -69.5(8) .
C21 C22 C27 C28 109.2(8) .
C23 C24 C30 C31 110.0(8) .
C25 C24 C30 C31 -67.3(10) .
C23 C24 C30 C32 -125.2(8) .
C25 C24 C30 C32 57.5(10) .
C25 C26 C33 C34 57.4(10) .
C21 C26 C33 C34 -118.2(8) .
C25 C26 C33 C35 -68.9(9) .
C21 C26 C33 C35 115.5(8) .
Pb1 O3 B41 C42 175.0(4) 3_666
Pb2 O3 B41 C42 -56.8(8) .
Pb1 O3 B41 C61 0.3(7) 3_666
Pb2 O3 B41 C61 128.5(5) .
O3 B41 C42 C43 -40.7(9) .
C61 B41 C42 C43 132.9(7) .
O3 B41 C42 C47 139.7(7) .
C61 B41 C42 C47 -46.7(10) .
C47 C42 C43 C44 -1.6(10) .
B41 C42 C43 C44 178.8(6) .
C47 C42 C43 C48 174.9(6) .
B41 C42 C43 C48 -4.7(10) .
C42 C43 C44 C45 0.0(11) .
C48 C43 C44 C45 -176.8(7) .
C43 C44 C45 C46 1.3(11) .
C43 C44 C45 C51 -179.1(7) .
C44 C45 C46 C47 -0.9(11) .
C51 C45 C46 C47 179.5(7) .
C45 C46 C47 C42 -0.7(12) .
C45 C46 C47 C54 179.4(7) .
C43 C42 C47 C46 1.9(10) .
B41 C42 C47 C46 -178.5(7) .
C43 C42 C47 C54 -178.2(7) .
B41 C42 C47 C54 1.4(11) .
C44 C43 C48 C49 -61.3(8) .
C42 C43 C48 C49 122.1(7) .
C44 C43 C48 C50 61.9(8) .
C42 C43 C48 C50 -114.6(7) .
C44 C45 C51 C53 -145.7(9) .
C46 C45 C51 C53 33.9(11) .
C44 C45 C51 C52 87.2(10) .
C46 C45 C51 C52 -93.2(10) .
C46 C47 C54 C56 -52.9(10) .
C42 C47 C54 C56 127.2(8) .
C46 C47 C54 C55 71.3(10) .
C42 C47 C54 C55 -108.6(9) .
O3 B41 C61 C66 -72.1(9) .
C42 B41 C61 C66 113.8(9) .
O3 B41 C61 C62 89.8(8) .
C42 B41 C61 C62 -84.4(9) .
C66 C61 C62 C63 2.6(11) .
B41 C61 C62 C63 -160.1(7) .
C66 C61 C62 C67 -178.0(7) .
B41 C61 C62 C67 19.4(10) .
C61 C62 C63 C64 0.2(12) .
C67 C62 C63 C64 -179.2(8) .
C62 C63 C64 C65 -4.4(13) .
C62 C63 C64 C70A 178.0(12) .
C62 C63 C64 C70B 176.9(11) .
C63 C64 C65 C66 5.8(13) .
C70A C64 C65 C66 -177.6(15) .
C70B C64 C65 C66 -175.3(10) .
C64 C65 C66 C61 -3.0(12) .
C64 C65 C66 C73 177.1(8) .
C62 C61 C66 C65 -1.3(11) .
B41 C61 C66 C65 160.1(7) .
C62 C61 C66 C73 178.6(7) .
B41 C61 C66 C73 -20.0(11) .
C63 C62 C67 C69 35.3(11) .
C61 C62 C67 C69 -144.1(8) .
C63 C62 C67 C68 -91.5(10) .
C61 C62 C67 C68 89.1(9) .
C65 C64 C70A C72A -62(2) .
C63 C64 C70A C72A 114.5(14) .
C65 C64 C70A C71A 59(3) .
C63 C64 C70A C71A -123.9(19) .
C65 C64 C70B C72B -103.3(13) .
C63 C64 C70B C72B 75.5(17) .
C65 C64 C70B C71B 136.5(17) .
C63 C64 C70B C71B -45(2) .
C65 C66 C73 C75 59.0(10) .
C61 C66 C73 C75 -120.9(9) .
C65 C66 C73 C74 -63.7(11) .
C61 C66 C73 C74 116.4(9) .
