#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/25/8102519.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_8102519
loop_
_publ_author_name
'Jian-Tong Li'
'Juan Yang'
'Jun Dai'
_publ_section_title
;
 Crystal structure of
 bis[(4-tert-butylbenzoato-k2O,O)-(4-tert-butylbenzoato-kO)]lead(IV),
 Pb[(CH3)3CC6H4COO]4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              582
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         Pb[(CH3)CC6H4COO]4
_chemical_formula_sum            'C44 H52 O8 Pb'
_chemical_formula_weight         916.05
_chemical_name_systematic
; 
 di [(4-tert-butyl benzoato-k² O,
O′) (4-tert-butyl benzoato-k O)]lead(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.6430(10)
_cell_angle_beta                 94.8220(10)
_cell_angle_gamma                98.7800(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2175(8)
_cell_length_b                   14.9222(14)
_cell_length_c                   18.1639(17)
_cell_measurement_reflns_used    8677
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.383
_cell_measurement_theta_min      2.297
_cell_volume                     2148.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25006
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.974
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9531
_refine_ls_number_restraints     1740
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                7995
_reflns_number_total             9531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2719.cff
_cod_data_source_block           ljt26
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8102519
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.261914(18) 0.003298(11) 0.981383(9) 0.04257(7) Uani 1 1 d . . .
O1 O 0.4962(4) -0.0289(2) 0.86417(18) 0.0593(9) Uani 1 1 d . . .
O2 O 0.3599(5) 0.0147(3) 0.7693(2) 0.0779(12) Uani 1 1 d . . .
O3 O 0.0831(5) -0.1447(3) 0.8792(2) 0.0770(11) Uani 1 1 d . . .
O4 O -0.1117(6) -0.2667(3) 0.8700(3) 0.0958(15) Uani 1 1 d . . .
O5 O 0.2995(4) 0.1671(2) 1.05141(19) 0.0520(8) Uani 1 1 d . . .
O6 O 0.5154(4) 0.1292(2) 0.99749(18) 0.0518(8) Uani 1 1 d . . .
O7 O 0.1930(4) 0.0740(2) 0.87510(18) 0.0551(8) Uani 1 1 d . . .
O8 O -0.0158(4) 0.0597(2) 0.94152(18) 0.0519(8) Uani 1 1 d . . .
C1 C 0.4784(6) -0.0241(4) 0.7979(3) 0.0551(11) Uani 1 1 d U . .
C2 C 0.5842(6) -0.0611(3) 0.7416(3) 0.0543(10) Uani 1 1 d U . .
C3 C 0.7206(6) -0.0973(4) 0.7636(3) 0.0599(11) Uani 1 1 d U . .
H3A H 0.7440 -0.1010 0.8138 0.072 Uiso 1 1 calc R . .
C4 C 0.8228(7) -0.1280(4) 0.7114(3) 0.0665(12) Uani 1 1 d U . .
H4A H 0.9160 -0.1505 0.7278 0.080 Uiso 1 1 calc R . .
C5 C 0.7914(7) -0.1265(4) 0.6361(3) 0.0646(12) Uani 1 1 d U A .
C6 C 0.6531(7) -0.0918(4) 0.6142(3) 0.0716(13) Uani 1 1 d U . .
H6A H 0.6274 -0.0898 0.5638 0.086 Uiso 1 1 calc R . .
C7 C 0.5524(7) -0.0598(4) 0.6665(3) 0.0678(12) Uani 1 1 d U . .
H7A H 0.4599 -0.0366 0.6504 0.081 Uiso 1 1 calc R . .
C8 C 0.9079(7) -0.1586(4) 0.5801(3) 0.0745(14) Uani 1 1 d DU . .
C9A C 1.0724(11) -0.0958(7) 0.5994(6) 0.106(2) Uani 0.699(6) 1 d PDU A 1
H9AA H 1.1503 -0.1200 0.5679 0.159 Uiso 0.699(6) 1 calc PR A 1
H9AB H 1.1117 -0.0919 0.6513 0.159 Uiso 0.699(6) 1 calc PR A 1
H9AC H 1.0607 -0.0352 0.5912 0.159 Uiso 0.699(6) 1 calc PR A 1
C10A C 0.9331(13) -0.2563(6) 0.5862(6) 0.105(2) Uani 0.699(6) 1 d PDU A 1
H10A H 0.9994 -0.2790 0.5482 0.158 Uiso 0.699(6) 1 calc PR A 1
H10B H 0.8273 -0.2963 0.5791 0.158 Uiso 0.699(6) 1 calc PR A 1
H10C H 0.9883 -0.2552 0.6352 0.158 Uiso 0.699(6) 1 calc PR A 1
C11A C 0.8439(12) -0.1628(7) 0.4988(4) 0.098(2) Uani 0.699(6) 1 d PDU A 1
H11A H 0.9251 -0.1815 0.4669 0.148 Uiso 0.699(6) 1 calc PR A 1
H11B H 0.8232 -0.1029 0.4927 0.148 Uiso 0.699(6) 1 calc PR A 1
H11C H 0.7428 -0.2069 0.4853 0.148 Uiso 0.699(6) 1 calc PR A 1
C9B C 0.942(3) -0.0844(11) 0.5335(11) 0.106(2) Uani 0.301(6) 1 d PDU A 2
H9BA H 1.0136 -0.1033 0.4965 0.159 Uiso 0.301(6) 1 calc PR A 2
H9BB H 0.9951 -0.0273 0.5660 0.159 Uiso 0.301(6) 1 calc PR A 2
H9BC H 0.8396 -0.0758 0.5086 0.159 Uiso 0.301(6) 1 calc PR A 2
C10B C 1.0722(18) -0.1743(15) 0.6140(12) 0.105(2) Uani 0.301(6) 1 d PDU A 2
H10D H 1.1403 -0.1894 0.5747 0.158 Uiso 0.301(6) 1 calc PR A 2
H10E H 1.0544 -0.2244 0.6404 0.158 Uiso 0.301(6) 1 calc PR A 2
H10F H 1.1265 -0.1191 0.6486 0.158 Uiso 0.301(6) 1 calc PR A 2
C11B C 0.824(2) -0.2463(10) 0.5268(10) 0.098(2) Uani 0.301(6) 1 d PDU A 2
H11D H 0.8956 -0.2643 0.4897 0.148 Uiso 0.301(6) 1 calc PR A 2
H11E H 0.7224 -0.2359 0.5020 0.148 Uiso 0.301(6) 1 calc PR A 2
H11F H 0.7997 -0.2946 0.5546 0.148 Uiso 0.301(6) 1 calc PR A 2
C12 C 0.0270(7) -0.2244(4) 0.8533(3) 0.0613(12) Uani 1 1 d U . .
C13 C 0.1035(7) -0.2806(3) 0.7947(3) 0.0613(12) Uani 1 1 d U . .
C14 C 0.2550(7) -0.2479(4) 0.7767(3) 0.0695(12) Uani 1 1 d U . .
H14A H 0.3115 -0.1908 0.8032 0.083 Uiso 1 1 calc R . .
C15 C 0.3276(8) -0.2964(4) 0.7206(4) 0.0799(13) Uani 1 1 d U . .
H15A H 0.4319 -0.2714 0.7102 0.096 Uiso 1 1 calc R . .
C16 C 0.2509(8) -0.3801(4) 0.6798(4) 0.0791(14) Uani 1 1 d U B .
C17 C 0.0983(9) -0.4149(5) 0.6980(4) 0.0897(15) Uani 1 1 d U . .
H17A H 0.0440 -0.4729 0.6722 0.108 Uiso 1 1 calc R . .
C18 C 0.0237(8) -0.3661(4) 0.7537(4) 0.0794(15) Uani 1 1 d U . .
H18A H -0.0810 -0.3907 0.7640 0.095 Uiso 1 1 calc R . .
C19 C 0.3379(8) -0.4325(4) 0.6184(4) 0.0968(17) Uani 1 1 d DU . .
C20A C 0.3547(13) -0.3779(7) 0.5552(5) 0.110(2) Uani 0.737(6) 1 d PDU B 1
H20A H 0.2471 -0.3689 0.5363 0.166 Uiso 0.737(6) 1 calc PR B 1
H20B H 0.4038 -0.4117 0.5152 0.166 Uiso 0.737(6) 1 calc PR B 1
H20C H 0.4238 -0.3189 0.5745 0.166 Uiso 0.737(6) 1 calc PR B 1
C21A C 0.5162(11) -0.4399(7) 0.6513(6) 0.114(2) Uani 0.737(6) 1 d PDU B 1
H21A H 0.5665 -0.4769 0.6136 0.171 Uiso 0.737(6) 1 calc PR B 1
H21B H 0.5098 -0.4682 0.6945 0.171 Uiso 0.737(6) 1 calc PR B 1
H21C H 0.5818 -0.3791 0.6658 0.171 Uiso 0.737(6) 1 calc PR B 1
C22A C 0.2459(12) -0.5310(6) 0.5870(6) 0.119(3) Uani 0.737(6) 1 d PDU B 1
H22A H 0.1376 -0.5288 0.5638 0.179 Uiso 0.737(6) 1 calc PR B 1
H22B H 0.2356 -0.5643 0.6273 0.179 Uiso 0.737(6) 1 calc PR B 1
H22C H 0.3068 -0.5618 0.5502 0.179 Uiso 0.737(6) 1 calc PR B 1
C20B C 0.213(2) -0.4491(18) 0.5461(10) 0.110(2) Uani 0.263(6) 1 d PDU B 2
H20D H 0.1267 -0.4999 0.5467 0.166 Uiso 0.263(6) 1 calc PR B 2
H20E H 0.2702 -0.4633 0.5025 0.166 Uiso 0.263(6) 1 calc PR B 2
H20F H 0.1663 -0.3943 0.5445 0.166 Uiso 0.263(6) 1 calc PR B 2
C21B C 0.504(2) -0.3815(14) 0.6020(15) 0.114(2) Uani 0.263(6) 1 d PDU B 2
H21D H 0.4893 -0.3224 0.5914 0.171 Uiso 0.263(6) 1 calc PR B 2
H21E H 0.5409 -0.4176 0.5592 0.171 Uiso 0.263(6) 1 calc PR B 2
H21F H 0.5848 -0.3729 0.6451 0.171 Uiso 0.263(6) 1 calc PR B 2
C22B C 0.361(3) -0.5274(11) 0.6345(14) 0.119(3) Uani 0.263(6) 1 d PDU B 2
H22D H 0.2642 -0.5546 0.6537 0.179 Uiso 0.263(6) 1 calc PR B 2
H22E H 0.4560 -0.5201 0.6711 0.179 Uiso 0.263(6) 1 calc PR B 2
H22F H 0.3780 -0.5670 0.5887 0.179 Uiso 0.263(6) 1 calc PR B 2
C23 C 0.4461(6) 0.1882(3) 1.0345(3) 0.0496(10) Uani 1 1 d U . .
C24 C 0.5332(7) 0.2868(3) 1.0566(3) 0.0592(12) Uani 1 1 d U . .
C25 C 0.4812(8) 0.3501(4) 1.1084(4) 0.0858(16) Uani 1 1 d U . .
H25A H 0.3896 0.3325 1.1325 0.103 Uiso 1 1 calc R . .
C26 C 0.5630(9) 0.4413(4) 1.1261(4) 0.0976(16) Uani 1 1 d U . .
H26A H 0.5248 0.4831 1.1624 0.117 Uiso 1 1 calc R . .
C27 C 0.6943(9) 0.4716(4) 1.0932(4) 0.0940(16) Uani 1 1 d U C .
C28 C 0.7544(9) 0.4054(5) 1.0465(4) 0.1001(17) Uani 1 1 d U . .
H28A H 0.8517 0.4221 1.0259 0.120 Uiso 1 1 calc R . .
C29 C 0.6762(8) 0.3147(4) 1.0286(4) 0.0860(16) Uani 1 1 d U . .
H29A H 0.7221 0.2717 0.9966 0.103 Uiso 1 1 calc R . .
C30 C 0.7794(9) 0.5735(5) 1.1104(4) 0.116(2) Uani 1 1 d DU . .
C31A C 0.9085(18) 0.6059(11) 1.0636(9) 0.127(3) Uani 0.446(7) 1 d PDU C 1
H31A H 0.9366 0.6721 1.0777 0.190 Uiso 0.446(7) 1 d PR C 1
H31B H 0.8676 0.5884 1.0109 0.190 Uiso 0.446(7) 1 d PR C 1
H31C H 1.0053 0.5790 1.0728 0.190 Uiso 0.446(7) 1 d PR C 1
C32A C 0.6413(16) 0.6336(11) 1.1056(11) 0.134(3) Uani 0.446(7) 1 d PDU C 1
H32A H 0.6917 0.6975 1.1128 0.200 Uiso 0.446(7) 1 d PR C 1
H32B H 0.5701 0.6258 1.1440 0.200 Uiso 0.446(7) 1 d PR C 1
H32C H 0.5774 0.6149 1.0569 0.200 Uiso 0.446(7) 1 d PR C 1
C33A C 0.850(2) 0.5967(11) 1.1938(6) 0.119(3) Uani 0.446(7) 1 d PDU C 1
H33A H 0.8668 0.6624 1.2118 0.179 Uiso 0.446(7) 1 d PR C 1
H33B H 0.9538 0.5752 1.1998 0.179 Uiso 0.446(7) 1 d PR C 1
H33C H 0.7726 0.5667 1.2220 0.179 Uiso 0.446(7) 1 d PR C 1
C31B C 0.7895(19) 0.6086(9) 1.0361(6) 0.127(3) Uani 0.554(7) 1 d PDU C 2
H31D H 0.8609 0.6677 1.0456 0.190 Uiso 0.554(7) 1 d PR C 2
H31E H 0.6812 0.6145 1.0154 0.190 Uiso 0.554(7) 1 d PR C 2
H31F H 0.8341 0.5651 1.0010 0.190 Uiso 0.554(7) 1 d PR C 2
C32B C 0.7129(17) 0.6418(9) 1.1654(8) 0.134(3) Uani 0.554(7) 1 d PDU C 2
H32D H 0.7881 0.6997 1.1774 0.200 Uiso 0.554(7) 1 d PR C 2
H32E H 0.6970 0.6187 1.2107 0.200 Uiso 0.554(7) 1 d PR C 2
H32F H 0.6084 0.6507 1.1427 0.200 Uiso 0.554(7) 1 d PR C 2
C33B C 0.9617(13) 0.5730(8) 1.1393(8) 0.119(3) Uani 0.554(7) 1 d PDU C 2
H33D H 1.0185 0.6359 1.1538 0.179 Uiso 0.554(7) 1 d PR C 2
H33E H 1.0152 0.5400 1.1005 0.179 Uiso 0.554(7) 1 d PR C 2
H33F H 0.9647 0.5440 1.1823 0.179 Uiso 0.554(7) 1 d PR C 2
C34 C 0.0441(5) 0.0829(3) 0.8860(2) 0.0431(9) Uani 1 1 d U . .
C35 C -0.0531(5) 0.1235(3) 0.8318(2) 0.0441(9) Uani 1 1 d U . .
C36 C -0.1990(6) 0.1530(3) 0.8488(3) 0.0512(10) Uani 1 1 d U . .
H36A H -0.2370 0.1478 0.8949 0.061 Uiso 1 1 calc R . .
C37 C -0.2895(7) 0.1904(4) 0.7979(3) 0.0614(11) Uani 1 1 d U . .
H37A H -0.3857 0.2116 0.8113 0.074 Uiso 1 1 calc R . .
C38 C -0.2405(7) 0.1970(4) 0.7277(3) 0.0653(12) Uani 1 1 d U D .
C39 C -0.0938(7) 0.1662(4) 0.7106(3) 0.0663(12) Uani 1 1 d U . .
H39A H -0.0575 0.1695 0.6639 0.080 Uiso 1 1 calc R . .
C40 C -0.0014(6) 0.1308(3) 0.7619(3) 0.0555(11) Uani 1 1 d U . .
H40A H 0.0969 0.1115 0.7494 0.067 Uiso 1 1 calc R . .
C41 C -0.3396(7) 0.2375(4) 0.6700(3) 0.0875(16) Uani 1 1 d DU . .
C42A C -0.2288(15) 0.3245(8) 0.6571(8) 0.103(2) Uani 0.525(9) 1 d PDU D 1
H42A H -0.2955 0.3608 0.6331 0.154 Uiso 0.525(9) 1 calc PR D 1
H42B H -0.1466 0.3066 0.6254 0.154 Uiso 0.525(9) 1 calc PR D 1
H42C H -0.1751 0.3604 0.7047 0.154 Uiso 0.525(9) 1 calc PR D 1
C43A C -0.3652(18) 0.1659(8) 0.5942(6) 0.095(2) Uani 0.525(9) 1 d PDU D 1
H43A H -0.4168 0.1913 0.5552 0.143 Uiso 0.525(9) 1 calc PR D 1
H43B H -0.4349 0.1102 0.5995 0.143 Uiso 0.525(9) 1 calc PR D 1
H43C H -0.2598 0.1520 0.5811 0.143 Uiso 0.525(9) 1 calc PR D 1
C44A C -0.5049(12) 0.2572(10) 0.6908(7) 0.095(2) Uani 0.525(9) 1 d PDU D 1
H44A H -0.5618 0.2774 0.6503 0.143 Uiso 0.525(9) 1 calc PR D 1
H44B H -0.4893 0.3048 0.7355 0.143 Uiso 0.525(9) 1 calc PR D 1
H44C H -0.5694 0.2019 0.7001 0.143 Uiso 0.525(9) 1 calc PR D 1
C42B C -0.306(2) 0.3423(6) 0.6988(8) 0.103(2) Uani 0.475(9) 1 d PDU D 2
H42D H -0.3691 0.3577 0.7401 0.154 Uiso 0.475(9) 1 calc PR D 2
H42E H -0.3378 0.3724 0.6588 0.154 Uiso 0.475(9) 1 calc PR D 2
H42F H -0.1900 0.3625 0.7155 0.154 Uiso 0.475(9) 1 calc PR D 2
C44B C -0.5259(11) 0.2032(11) 0.6749(9) 0.095(2) Uani 0.475(9) 1 d PDU D 2
H44D H -0.5926 0.2254 0.6386 0.143 Uiso 0.475(9) 1 calc PR D 2
H44E H -0.5523 0.2262 0.7246 0.143 Uiso 0.475(9) 1 calc PR D 2
H44F H -0.5480 0.1367 0.6645 0.143 Uiso 0.475(9) 1 calc PR D 2
C43B C -0.3049(19) 0.2134(11) 0.5895(5) 0.095(2) Uani 0.475(9) 1 d PDU D 2
H43D H -0.3691 0.2445 0.5590 0.143 Uiso 0.475(9) 1 calc PR D 2
H43E H -0.3342 0.1477 0.5715 0.143 Uiso 0.475(9) 1 calc PR D 2
H43F H -0.1891 0.2326 0.5864 0.143 Uiso 0.475(9) 1 calc PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O7 Pb1 O5 82.01(11) . . ?
O7 Pb1 O6 80.40(11) . . ?
O5 Pb1 O6 51.65(10) . . ?
O7 Pb1 O8 50.84(10) . . ?
O5 Pb1 O8 75.65(10) . . ?
O6 Pb1 O8 112.87(10) . . ?
O7 Pb1 O8 118.87(9) . 2_557 ?
O5 Pb1 O8 94.88(10) . 2_557 ?
O6 Pb1 O8 140.74(10) . 2_557 ?
O8 Pb1 O8 69.14(11) . 2_557 ?
O7 Pb1 O3 78.07(13) . . ?
O5 Pb1 O3 151.10(12) . . ?
O6 Pb1 O3 142.22(12) . . ?
O8 Pb1 O3 75.55(11) . . ?
O8 Pb1 O3 77.04(12) 2_557 . ?
O7 Pb1 O1 69.07(9) . . ?
O5 Pb1 O1 114.01(10) . . ?
O6 Pb1 O1 65.48(10) . . ?
O8 Pb1 O1 117.70(9) . . ?
O8 Pb1 O1 151.08(10) 2_557 . ?
O3 Pb1 O1 77.91(11) . . ?
C1 O1 Pb1 129.0(3) . . ?
C12 O3 Pb1 156.9(4) . . ?
C23 O5 Pb1 94.1(3) . . ?
C23 O6 Pb1 92.9(3) . . ?
C34 O7 Pb1 98.9(3) . . ?
C34 O8 Pb1 89.9(2) . . ?
C34 O8 Pb1 155.3(3) . 2_557 ?
Pb1 O8 Pb1 110.86(11) . 2_557 ?
O1 C1 O2 122.5(5) . . ?
O1 C1 C2 124.0(5) . . ?
O2 C1 C2 113.5(4) . . ?
C7 C2 C3 117.6(5) . . ?
C7 C2 C1 121.9(5) . . ?
C3 C2 C1 120.5(5) . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 122.2(5) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C5 C6 117.2(5) . . ?
C4 C5 C8 121.3(5) . . ?
C6 C5 C8 121.5(5) . . ?
C5 C6 C7 120.6(5) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C2 C7 C6 122.1(5) . . ?
C2 C7 H7A 118.9 . . ?
C6 C7 H7A 118.9 . . ?
C10B C8 C11B 108.6(7) . . ?
C9A C8 C11A 109.5(5) . . ?
C9A C8 C5 109.2(6) . . ?
C10B C8 C5 115.6(9) . . ?
C11B C8 C5 109.9(9) . . ?
C11A C8 C5 114.0(5) . . ?
C10B C8 C9B 107.8(7) . . ?
C11B C8 C9B 107.4(7) . . ?
C5 C8 C9B 107.3(9) . . ?
C9A C8 C10A 108.4(5) . . ?
C11A C8 C10A 106.6(5) . . ?
C5 C8 C10A 109.0(6) . . ?
C8 C9A H9AA 109.5 . . ?
C8 C9A H9AB 109.5 . . ?
C8 C9A H9AC 109.5 . . ?
C8 C10A H10A 109.5 . . ?
C8 C10A H10B 109.5 . . ?
C8 C10A H10C 109.5 . . ?
C8 C11A H11A 109.5 . . ?
C8 C11A H11B 109.5 . . ?
C8 C11A H11C 109.5 . . ?
C8 C9B H9BA 109.5 . . ?
C8 C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C8 C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8 C10B H10D 109.5 . . ?
C8 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8 C11B H11D 109.5 . . ?
C8 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O3 C12 O4 123.4(5) . . ?
O3 C12 C13 122.2(5) . . ?
O4 C12 C13 114.3(5) . . ?
C14 C13 C18 117.1(5) . . ?
C14 C13 C12 120.3(5) . . ?
C18 C13 C12 122.6(5) . . ?
C13 C14 C15 122.1(6) . . ?
C13 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 117.1(6) . . ?
C15 C16 C19 119.8(6) . . ?
C17 C16 C19 123.1(6) . . ?
C16 C17 C18 121.6(6) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C13 120.5(6) . . ?
C17 C18 H18A 119.7 . . ?
C13 C18 H18A 119.7 . . ?
C22A C19 C20A 110.4(5) . . ?
C22A C19 C16 112.4(6) . . ?
C20A C19 C16 108.7(6) . . ?
C16 C19 C22B 111.1(11) . . ?
C16 C19 C21B 116.5(10) . . ?
C22B C19 C21B 109.3(7) . . ?
C16 C19 C20B 103.9(10) . . ?
C22B C19 C20B 107.8(7) . . ?
C21B C19 C20B 107.7(7) . . ?
C22A C19 C21A 107.3(5) . . ?
C20A C19 C21A 107.8(5) . . ?
C16 C19 C21A 110.1(6) . . ?
C19 C20A H20A 109.5 . . ?
C19 C20A H20B 109.5 . . ?
C19 C20A H20C 109.5 . . ?
C19 C21A H21A 109.5 . . ?
C19 C21A H21B 109.5 . . ?
C19 C21A H21C 109.5 . . ?
C19 C22A H22A 109.5 . . ?
C19 C22A H22B 109.5 . . ?
C19 C22A H22C 109.5 . . ?
C19 C20B H20D 109.5 . . ?
C19 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19 C21B H21D 109.5 . . ?
C19 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19 C22B H22D 109.5 . . ?
C19 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O6 C23 O5 121.2(4) . . ?
O6 C23 C24 119.5(4) . . ?
O5 C23 C24 119.2(4) . . ?
C25 C24 C29 116.7(5) . . ?
C25 C24 C23 122.5(5) . . ?
C29 C24 C23 120.6(5) . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C27 C26 C25 122.8(6) . . ?
C27 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C26 C27 C28 115.6(6) . . ?
C26 C27 C30 122.6(6) . . ?
C28 C27 C30 121.7(7) . . ?
C27 C28 C29 122.2(7) . . ?
C27 C28 H28A 118.9 . . ?
C29 C28 H28A 118.9 . . ?
C24 C29 C28 121.2(6) . . ?
C24 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C32B C30 C31A 120.2(11) . . ?
C32B C30 C33A 59.5(7) . . ?
C31A C30 C33A 109.9(7) . . ?
C32B C30 C27 119.1(8) . . ?
C31A C30 C27 119.9(9) . . ?
C33A C30 C27 106.9(8) . . ?
C32B C30 C31B 108.9(6) . . ?
C27 C30 C31B 109.3(7) . . ?
C32B C30 C33B 108.6(6) . . ?
C27 C30 C33B 105.5(7) . . ?
C31B C30 C33B 104.5(6) . . ?
C31A C30 C32A 107.1(7) . . ?
C33A C30 C32A 104.5(6) . . ?
C27 C30 C32A 107.5(9) . . ?
C30 C31A H31A 108.4 . . ?
C30 C31A H31B 110.6 . . ?
H31A C31A H31B 109.5 . . ?
C30 C31A H31C 109.4 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30 C31A H31D 102.3 . . ?
C30 C31A H31F 97.2 . . ?
C30 C32A H32A 109.2 . . ?
C30 C32A H32B 109.7 . . ?
H32A C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30 C33A H33A 109.6 . . ?
C30 C33A H33B 110.0 . . ?
H33A C33A H33B 109.5 . . ?
C30 C33A H33C 108.8 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30 C31B H31D 109.3 . . ?
C30 C31B H31E 110.2 . . ?
H31D C31B H31E 109.5 . . ?
C30 C31B H31F 108.9 . . ?
H31A C31B H31F 104.1 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C32B H32B 102.2 . . ?
H32A C32B H33A 116.5 . . ?
C30 C32B H32D 110.2 . . ?
C30 C32B H32E 110.1 . . ?
H32D C32B H32E 109.5 . . ?
C30 C32B H32F 108.1 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30 C33B H33D 108.5 . . ?
C30 C33B H33E 110.6 . . ?
H33D C33B H33E 109.5 . . ?
C30 C33B H33F 109.4 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O8 C34 O7 120.3(4) . . ?
O8 C34 C35 121.2(4) . . ?
O7 C34 C35 118.5(4) . . ?
C36 C35 C40 118.2(4) . . ?
C36 C35 C34 120.8(4) . . ?
C40 C35 C34 120.9(4) . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C38 C37 C36 121.8(5) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C37 C38 C39 117.3(5) . . ?
C37 C38 C41 122.8(5) . . ?
C39 C38 C41 120.0(5) . . ?
C40 C39 C38 121.0(5) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C35 121.1(5) . . ?
C39 C40 H40A 119.5 . . ?
C35 C40 H40A 119.5 . . ?
C43B C41 C42B 110.9(6) . . ?
C44A C41 C42A 111.7(6) . . ?
C44A C41 C38 114.9(7) . . ?
C43B C41 C38 116.5(7) . . ?
C42B C41 C38 105.9(7) . . ?
C42A C41 C38 107.4(6) . . ?
C43B C41 C44B 109.2(6) . . ?
C42B C41 C44B 107.2(6) . . ?
C38 C41 C44B 106.7(7) . . ?
C44A C41 C43A 109.1(6) . . ?
C42A C41 C43A 106.5(5) . . ?
C38 C41 C43A 106.8(6) . . ?
C41 C42A H42A 109.5 . . ?
C41 C42A H42B 109.5 . . ?
C41 C42A H42C 109.5 . . ?
C41 C43A H43A 109.5 . . ?
C41 C43A H43B 109.5 . . ?
C41 C43A H43C 109.5 . . ?
C41 C44A H44A 109.5 . . ?
C41 C44A H44B 109.5 . . ?
C41 C44A H44C 109.5 . . ?
C41 C42B H42D 109.5 . . ?
C41 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41 C44B H44D 109.5 . . ?
C41 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C41 C43B H43D 109.5 . . ?
C41 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
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 O7 2.432(3) . ?
Pb1 O5 2.499(3) . ?
Pb1 O6 2.541(3) . ?
Pb1 O8 2.641(3) . ?
Pb1 O8 2.705(3) 2_557 ?
Pb1 O3 2.742(4) . ?
Pb1 O1 3.011(3) . ?
O1 C1 1.217(6) . ?
O2 C1 1.324(6) . ?
O3 C12 1.200(6) . ?
O4 C12 1.304(7) . ?
O5 C23 1.276(6) . ?
O6 C23 1.244(5) . ?
O7 C34 1.278(5) . ?
O8 C34 1.242(5) . ?
O8 Pb1 2.705(3) 2_557 ?
C1 C2 1.482(7) . ?
C2 C7 1.370(7) . ?
C2 C3 1.377(7) . ?
C3 C4 1.379(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.378(7) . ?
C5 C8 1.517(7) . ?
C6 C7 1.378(8) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9A 1.497(7) . ?
C8 C10B 1.506(9) . ?
C8 C11B 1.508(9) . ?
C8 C11A 1.511(7) . ?
C8 C9B 1.520(9) . ?
C8 C10A 1.527(7) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12 C13 1.475(7) . ?
C13 C14 1.355(7) . ?
C13 C18 1.386(7) . ?
C14 C15 1.371(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.358(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.374(9) . ?
C16 C19 1.532(8) . ?
C17 C18 1.377(8) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C22A 1.528(8) . ?
C19 C20A 1.529(8) . ?
C19 C22B 1.534(9) . ?
C19 C21B 1.537(9) . ?
C19 C20B 1.553(9) . ?
C19 C21A 1.562(8) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23 C24 1.501(7) . ?
C24 C25 1.350(7) . ?
C24 C29 1.358(8) . ?
C25 C26 1.389(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.336(10) . ?
C26 H26A 0.9300 . ?
C27 C28 1.360(9) . ?
C27 C30 1.537(9) . ?
C28 C29 1.373(8) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C32B 1.490(8) . ?
C30 C31A 1.493(9) . ?
C30 C33A 1.531(9) . ?
C30 C31B 1.539(9) . ?
C30 C33B 1.547(9) . ?
C30 C32A 1.556(9) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31A H31D 1.1445 . ?
C31A H31F 1.2452 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C34 C35 1.487(6) . ?
C35 C36 1.379(6) . ?
C35 C40 1.390(6) . ?
C36 C37 1.386(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.385(8) . ?
C37 H37A 0.9300 . ?
C38 C39 1.393(8) . ?
C38 C41 1.538(8) . ?
C39 C40 1.382(7) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C44A 1.497(7) . ?
C41 C43B 1.503(8) . ?
C41 C42B 1.529(8) . ?
C41 C42A 1.536(8) . ?
C41 C44B 1.554(8) . ?
C41 C43A 1.556(8) . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
