#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317106.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_4317106
loop_
_publ_author_name
'Catherine M. Mauck'
'Titus W. P. van den Heuvel'
'Michaela M. Hull'
'Matthias Zeller'
'Catherine M. Oertel'
_publ_contact_author
; Dr Catherine M. Oertel
Department of Chemistry and Biochemistry
Oberlin College 
Oberlin, OH  44074, USA 
;
_publ_contact_author_email       catherine.oertel@oberlin.edu
_publ_contact_author_fax         '440 775 6682'
_publ_contact_author_phone       '440 775 8989'
_publ_section_title
;
 Synthesis and Structures of Pb3O2(CH3COO)2.0.5H2O and Pb2O(HCOO)2: Two
 Corrosion Products Revisited
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10736
_journal_page_last               10743
_journal_paper_doi               10.1021/ic101904j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C8 H12 O12 Pb6, H2 O'
_chemical_formula_sum            'C8 H14 O13 Pb6'
_chemical_formula_weight         1561.39
_chemical_name_systematic
; 
 ? 
;
_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                112.322(2)
_cell_angle_beta                 101.107(2)
_cell_angle_gamma                90.740(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2427(9)
_cell_length_b                   11.5314(15)
_cell_length_c                   13.5236(18)
_cell_measurement_reflns_used    3284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.98
_cell_measurement_theta_min      3.14
_cell_volume                     1020.6(2)
_computing_cell_refinement       'Bruker SAINT v7.60A'
_computing_data_collection       'Bruker APEX2 v2009.11.0'
_computing_data_reduction        'Bruker SAINT v7.60A'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23403
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         34.26
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    60.984
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.4157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.007
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0138P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                4178
_reflns_number_total             6214
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic101904j_si_001_1.cif
_cod_data_source_block           basic_lead_acetate_(1a)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317106
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
C1 C 1.3305(15) 0.4900(9) 0.6719(8) 0.0150(14) Uani 1 1 d . . .
C2 C 1.2621(17) 0.4359(13) 0.5487(9) 0.033(3) Uani 1 1 d . . .
H2A H 1.2417 0.5047 0.5233 0.050 Uiso 1 1 calc R . .
H2B H 1.1431 0.3829 0.5287 0.050 Uiso 1 1 calc R . .
H2C H 1.3573 0.3851 0.5144 0.050 Uiso 1 1 calc R . .
C3 C 0.5624(14) 0.7943(9) 0.7988(8) 0.0121(13) Uani 1 1 d . . .
C4 C 0.5358(15) 0.7815(10) 0.6823(8) 0.020(2) Uani 1 1 d . . .
H4A H 0.4947 0.8598 0.6766 0.030 Uiso 1 1 calc R . .
H4B H 0.4397 0.7117 0.6358 0.030 Uiso 1 1 calc R . .
H4C H 0.6556 0.7646 0.6584 0.030 Uiso 1 1 calc R . .
C5 C 0.9284(15) 1.0343(9) 1.3394(8) 0.0150(14) Uani 1 1 d . . .
C6 C 0.9308(16) 1.1189(10) 1.4561(8) 0.022(2) Uani 1 1 d . . .
H6A H 1.0618 1.1412 1.4977 0.032 Uiso 1 1 calc R . .
H6B H 0.8601 1.0749 1.4885 0.032 Uiso 1 1 calc R . .
H6C H 0.8722 1.1956 1.4581 0.032 Uiso 1 1 calc R . .
C7 C 0.4333(14) 0.7266(9) 1.2117(8) 0.0121(13) Uani 1 1 d . . .
C8 C 0.4684(15) 0.8108(10) 1.3312(8) 0.020(2) Uani 1 1 d . . .
H8A H 0.3947 0.7751 1.3683 0.031 Uiso 1 1 calc R . .
H8B H 0.4301 0.8946 1.3393 0.031 Uiso 1 1 calc R . .
H8C H 0.6032 0.8178 1.3641 0.031 Uiso 1 1 calc R . .
O1 O 1.1098(9) 0.7154(6) 0.9233(5) 0.0110(10) Uani 1 1 d . . .
O2 O 1.1123(9) 0.9652(6) 0.9205(5) 0.0110(10) Uani 1 1 d . . .
O3 O 0.8919(9) 0.5372(6) 1.0827(5) 0.0102(9) Uani 1 1 d . . .
O4 O 0.8904(9) 0.7847(6) 1.0823(5) 0.0102(9) Uani 1 1 d . . .
O5 O 0.8202(11) 0.4070(8) 0.6334(7) 0.0310(19) Uani 1 1 d D . .
H5A H 0.731(10) 0.446(10) 0.656(10) 0.046 Uiso 1 1 d D . .
H5B H 0.919(9) 0.455(9) 0.661(10) 0.046 Uiso 1 1 d D . .
O6 O 1.2027(10) 0.5132(7) 0.7291(5) 0.0164(15) Uani 1 1 d . . .
O7 O 1.5015(10) 0.5078(7) 0.7121(6) 0.0195(15) Uani 1 1 d . . .
O8 O 0.7274(9) 0.8053(6) 0.8552(5) 0.0146(14) Uani 1 1 d . . .
O9 O 0.4160(9) 0.8002(6) 0.8406(5) 0.0147(14) Uani 1 1 d . . .
O10 O 0.5783(9) 0.6895(7) 1.1690(5) 0.0173(15) Uani 1 1 d . . .
O11 O 0.2687(9) 0.6962(7) 1.1568(6) 0.0159(15) Uani 1 1 d . . .
O12 O 0.7624(11) 0.9968(7) 1.2776(5) 0.0208(16) Uani 1 1 d . . .
O13 O 1.0771(11) 1.0063(8) 1.3080(6) 0.0269(18) Uani 1 1 d . . .
Pb1 Pb 1.34422(5) 0.59132(3) 0.92142(3) 0.00931(9) Uani 1 1 d . . .
Pb2 Pb 1.06082(5) 0.77663(3) 0.78670(3) 0.01025(9) Uani 1 1 d . . .
Pb3 Pb 0.85200(5) 0.58970(3) 0.92737(3) 0.00851(9) Uani 1 1 d . . .
Pb4 Pb 1.14347(5) 0.91106(3) 1.08237(3) 0.00882(8) Uani 1 1 d . . .
Pb5 Pb 0.94753(5) 0.72362(3) 1.22377(3) 0.00977(9) Uani 1 1 d . . .
Pb6 Pb 0.66161(5) 0.90750(3) 1.08228(3) 0.00971(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 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 -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -6.8083 11.6060 '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 C1 O6 123.5(9) . . ?
O7 C1 C2 119.8(9) . . ?
O6 C1 C2 116.7(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O8 C3 O9 121.5(8) . . ?
O8 C3 C4 119.6(8) . . ?
O9 C3 C4 118.7(9) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O13 C5 O12 124.4(9) . . ?
O13 C5 C6 120.9(10) . . ?
O12 C5 C6 114.7(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O11 C7 O10 122.1(9) . . ?
O11 C7 C8 119.8(9) . . ?
O10 C7 C8 118.1(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Pb2 O1 Pb1 114.0(3) . . ?
Pb2 O1 Pb3 114.4(3) . . ?
Pb1 O1 Pb3 102.1(2) . . ?
Pb2 O1 Pb4 103.3(2) . . ?
Pb1 O1 Pb4 116.6(3) . . ?
Pb3 O1 Pb4 106.6(2) . . ?
Pb6 O2 Pb2 116.1(3) 2_777 . ?
Pb6 O2 Pb4 99.9(2) 2_777 2_777 ?
Pb2 O2 Pb4 113.7(3) . 2_777 ?
Pb6 O2 Pb4 117.9(3) 2_777 . ?
Pb2 O2 Pb4 101.3(2) . . ?
Pb4 O2 Pb4 108.3(2) 2_777 . ?
Pb1 O3 Pb5 115.9(3) 2_767 . ?
Pb1 O3 Pb3 114.0(3) 2_767 . ?
Pb5 O3 Pb3 103.9(2) . . ?
Pb1 O3 Pb3 102.3(2) 2_767 2_767 ?
Pb5 O3 Pb3 114.6(3) . 2_767 ?
Pb3 O3 Pb3 106.0(2) . 2_767 ?
Pb6 O4 Pb5 115.5(3) . . ?
Pb6 O4 Pb4 101.0(2) . . ?
Pb5 O4 Pb4 112.4(3) . . ?
Pb6 O4 Pb3 116.1(3) . . ?
Pb5 O4 Pb3 102.8(2) . . ?
Pb4 O4 Pb3 109.2(2) . . ?
H5B O5 H5A 109(4) . . ?
H5A O5 H5B 109(4) . . ?
C1 O6 Pb1 110.7(6) . . ?
C3 O8 Pb2 128.3(6) . . ?
C3 O9 Pb2 140.8(6) . 1_455 ?
C7 O10 Pb5 139.5(6) . . ?
C7 O11 Pb5 129.2(6) . 1_455 ?
C5 O12 Pb6 130.9(6) . . ?
O3 Pb1 O1 80.5(2) 2_767 . ?
O3 Pb1 O6 81.0(2) 2_767 . ?
O1 Pb1 O6 79.7(2) . . ?
O3 Pb1 Pb3 40.27(16) 2_767 . ?
O1 Pb1 Pb3 40.32(16) . . ?
O6 Pb1 Pb3 78.91(17) . . ?
O3 Pb1 Pb3 138.25(16) 2_767 1_655 ?
O1 Pb1 Pb3 141.20(17) . 1_655 ?
O6 Pb1 Pb3 103.45(17) . 1_655 ?
Pb3 Pb1 Pb3 177.218(14) . 1_655 ?
O1 Pb2 O2 82.4(2) . . ?
O1 Pb2 O9 78.2(2) . 1_655 ?
O2 Pb2 O9 79.0(2) . 1_655 ?
O1 Pb2 O8 76.3(2) . . ?
O2 Pb2 O8 77.1(2) . . ?
O9 Pb2 O8 147.0(2) 1_655 . ?
O1 Pb2 Pb4 40.68(17) . . ?
O2 Pb2 Pb4 41.94(15) . . ?
O9 Pb2 Pb4 77.86(15) 1_655 . ?
O8 Pb2 Pb4 69.11(14) . . ?
O3 Pb3 O3 74.0(2) . 2_767 ?
O3 Pb3 O1 114.9(2) . . ?
O3 Pb3 O1 74.9(2) 2_767 . ?
O3 Pb3 O4 73.8(2) . . ?
O3 Pb3 O4 117.0(2) 2_767 . ?
O1 Pb3 O4 72.0(2) . . ?
O3 Pb3 Pb1 94.02(15) . . ?
O3 Pb3 Pb1 37.40(15) 2_767 . ?
O1 Pb3 Pb1 37.54(15) . . ?
O4 Pb3 Pb1 94.16(15) . . ?
O3 Pb3 Pb5 36.75(16) . . ?
O3 Pb3 Pb5 94.37(15) 2_767 . ?
O1 Pb3 Pb5 92.33(15) . . ?
O4 Pb3 Pb5 37.21(14) . . ?
Pb1 Pb3 Pb5 92.746(12) . . ?
O3 Pb3 Pb1 88.76(15) . 1_455 ?
O3 Pb3 Pb1 143.96(15) 2_767 1_455 ?
O1 Pb3 Pb1 140.83(15) . 1_455 ?
O4 Pb3 Pb1 86.72(15) . 1_455 ?
Pb1 Pb3 Pb1 177.219(14) . 1_455 ?
Pb5 Pb3 Pb1 89.549(12) . 1_455 ?
O4 Pb4 O2 76.5(2) . 2_777 ?
O4 Pb4 O1 72.2(2) . . ?
O2 Pb4 O1 114.5(2) 2_777 . ?
O4 Pb4 O2 115.5(2) . . ?
O2 Pb4 O2 71.7(2) 2_777 . ?
O1 Pb4 O2 72.6(2) . . ?
O4 Pb4 Pb6 38.10(15) . . ?
O2 Pb4 Pb6 38.40(16) 2_777 . ?
O1 Pb4 Pb6 94.32(16) . . ?
O2 Pb4 Pb6 94.76(15) . . ?
O4 Pb4 Pb2 92.15(15) . . ?
O2 Pb4 Pb2 91.76(15) 2_777 . ?
O1 Pb4 Pb2 36.03(14) . . ?
O2 Pb4 Pb2 36.72(15) . . ?
Pb6 Pb4 Pb2 93.014(13) . . ?
O3 Pb5 O4 79.2(2) . . ?
O3 Pb5 O10 76.8(2) . . ?
O4 Pb5 O10 78.9(2) . . ?
O3 Pb5 O11 76.8(2) . 1_655 ?
O4 Pb5 O11 77.1(2) . 1_655 ?
O10 Pb5 O11 147.0(2) . 1_655 ?
O3 Pb5 Pb3 39.35(15) . . ?
O4 Pb5 Pb3 40.00(16) . . ?
O10 Pb5 Pb3 76.75(14) . . ?
O11 Pb5 Pb3 70.32(15) 1_655 . ?
O4 Pb6 O2 82.6(2) . 2_777 ?
O4 Pb6 O12 86.5(2) . . ?
O2 Pb6 O12 86.9(2) 2_777 . ?
O4 Pb6 Pb4 40.88(16) . . ?
O2 Pb6 Pb4 41.70(16) 2_777 . ?
O12 Pb6 Pb4 85.00(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O7 1.233(12) . ?
C1 O6 1.285(12) . ?
C1 C2 1.515(14) . ?
C1 Pb1 3.104(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 O8 1.264(11) . ?
C3 O9 1.285(11) . ?
C3 C4 1.499(13) . ?
C3 Pb6 3.468(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O13 1.235(12) . ?
C5 O12 1.287(12) . ?
C5 C6 1.504(14) . ?
C5 Pb2 3.246(9) 2_777 ?
C5 Pb5 3.338(9) . ?
C5 Pb6 3.382(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O11 1.243(12) . ?
C7 O10 1.294(11) . ?
C7 C8 1.505(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O1 Pb2 2.187(6) . ?
O1 Pb1 2.232(6) . ?
O1 Pb3 2.371(6) . ?
O1 Pb4 2.424(7) . ?
O2 Pb6 2.200(6) 2_777 ?
O2 Pb2 2.207(7) . ?
O2 Pb4 2.357(6) 2_777 ?
O2 Pb4 2.467(6) . ?
O3 Pb1 2.226(6) 2_767 ?
O3 Pb5 2.234(6) . ?
O3 Pb3 2.367(6) . ?
O3 Pb3 2.370(6) 2_767 ?
O4 Pb6 2.194(6) . ?
O4 Pb5 2.247(6) . ?
O4 Pb4 2.327(6) . ?
O4 Pb3 2.389(6) . ?
O5 H5B 0.83(2) . ?
O5 Pb5 3.139(9) 2_767 ?
O5 H5A 0.83(2) . ?
O5 H5B 0.83(2) . ?
O6 Pb1 2.408(6) . ?
O6 Pb2 3.079(7) . ?
O6 Pb5 3.250(7) 2_767 ?
O7 Pb1 3.072(7) . ?
O7 Pb3 3.288(7) 1_655 ?
O8 Pb2 2.729(7) . ?
O8 Pb6 2.980(7) . ?
O8 Pb3 3.084(6) . ?
O8 Pb4 3.131(7) 2_777 ?
O9 Pb2 2.516(7) 1_455 ?
O9 Pb1 3.075(7) 1_455 ?
O9 Pb6 3.164(7) . ?
O9 Pb6 3.220(7) 2_677 ?
O10 Pb5 2.616(7) . ?
O10 Pb1 3.098(7) 2_767 ?
O10 Pb1 3.202(7) 1_455 ?
O10 Pb6 3.246(7) . ?
O11 Pb5 2.636(7) 1_455 ?
O11 Pb4 3.094(7) 1_455 ?
O11 Pb3 3.102(7) 2_667 ?
O11 Pb1 3.108(7) 1_455 ?
O12 Pb6 2.396(7) . ?
O12 Pb5 3.316(7) . ?
O12 Pb2 3.360(8) 2_777 ?
O13 Pb4 2.964(7) . ?
O13 Pb5 3.081(9) . ?
O13 Pb2 3.303(8) 2_777 ?
Pb1 O3 2.226(6) 2_767 ?
Pb1 O9 3.075(7) 1_655 ?
Pb1 O10 3.098(7) 2_767 ?
Pb1 O11 3.108(7) 1_655 ?
Pb1 O10 3.202(7) 1_655 ?
Pb2 O9 2.516(7) 1_655 ?
Pb2 C5 3.246(9) 2_777 ?
Pb2 O13 3.303(8) 2_777 ?
Pb2 O12 3.360(8) 2_777 ?
Pb3 O3 2.370(6) 2_767 ?
Pb3 O11 3.102(7) 2_667 ?
Pb3 O7 3.288(7) 1_455 ?
Pb4 O2 2.357(6) 2_777 ?
Pb4 O11 3.094(7) 1_655 ?
Pb4 O8 3.131(7) 2_777 ?
Pb5 O11 2.636(7) 1_655 ?
Pb5 O5 3.139(9) 2_767 ?
Pb5 O6 3.250(7) 2_767 ?
Pb6 O2 2.200(7) 2_777 ?
Pb6 O9 3.220(7) 2_677 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O7 0.83(2) 1.99(3) 2.808(10) 169(12) 1_455
O5 H5B O6 0.83(2) 2.07(5) 2.860(11) 159(12) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 C1 O6 H5B -169(4) . . . . ?
C2 C1 O6 H5B 10(4) . . . . ?
O7 C1 O6 Pb1 -0.9(12) . . . . ?
C2 C1 O6 Pb1 178.0(8) . . . . ?
O9 C3 O8 Pb2 174.1(6) . . . . ?
C4 C3 O8 Pb2 -9.6(13) . . . . ?
O8 C3 O9 Pb2 -175.4(6) . . . 1_455 ?
C4 C3 O9 Pb2 8.2(16) . . . 1_455 ?
O11 C7 O10 Pb5 174.7(6) . . . . ?
C8 C7 O10 Pb5 -4.3(15) . . . . ?
O10 C7 O11 Pb5 168.8(6) . . . 1_455 ?
C8 C7 O11 Pb5 -12.3(13) . . . 1_455 ?
O13 C5 O12 Pb6 -16.4(14) . . . . ?
C6 C5 O12 Pb6 162.8(6) . . . . ?
Pb2 O1 Pb1 O3 -121.4(3) . . . 2_767 ?
Pb3 O1 Pb1 O3 2.5(2) . . . 2_767 ?
Pb4 O1 Pb1 O3 118.3(3) . . . 2_767 ?
Pb2 O1 Pb1 O6 -39.0(3) . . . . ?
Pb3 O1 Pb1 O6 85.0(3) . . . . ?
Pb4 O1 Pb1 O6 -159.3(3) . . . . ?
Pb2 O1 Pb1 Pb3 -124.0(4) . . . . ?
Pb4 O1 Pb1 Pb3 115.8(3) . . . . ?
Pb2 O1 Pb1 Pb3 59.7(4) . . . 1_655 ?
Pb3 O1 Pb1 Pb3 -176.35(3) . . . 1_655 ?
Pb4 O1 Pb1 Pb3 -60.6(4) . . . 1_655 ?
C1 O6 Pb1 O3 -138.4(6) . . . 2_767 ?
H5B O6 Pb1 O3 30(4) . . . 2_767 ?
C1 O6 Pb1 O1 139.7(6) . . . . ?
H5B O6 Pb1 O1 -52(4) . . . . ?
C1 O6 Pb1 Pb3 -179.3(6) . . . . ?
H5B O6 Pb1 Pb3 -11(4) . . . . ?
C1 O6 Pb1 Pb3 -0.8(6) . . . 1_655 ?
H5B O6 Pb1 Pb3 167(4) . . . 1_655 ?
Pb1 O1 Pb2 O2 -122.7(3) . . . . ?
Pb3 O1 Pb2 O2 120.2(3) . . . . ?
Pb4 O1 Pb2 O2 4.8(2) . . . . ?
Pb1 O1 Pb2 O9 -42.5(3) . . . 1_655 ?
Pb3 O1 Pb2 O9 -159.5(3) . . . 1_655 ?
Pb4 O1 Pb2 O9 85.1(3) . . . 1_655 ?
Pb1 O1 Pb2 O8 158.8(3) . . . . ?
Pb3 O1 Pb2 O8 41.7(3) . . . . ?
Pb4 O1 Pb2 O8 -73.7(2) . . . . ?
Pb1 O1 Pb2 Pb4 -127.5(4) . . . . ?
Pb3 O1 Pb2 Pb4 115.4(4) . . . . ?
Pb6 O2 Pb2 O1 124.3(3) 2_777 . . . ?
Pb4 O2 Pb2 O1 -120.6(3) 2_777 . . . ?
Pb4 O2 Pb2 O1 -4.7(2) . . . . ?
Pb6 O2 Pb2 O9 45.0(3) 2_777 . . 1_655 ?
Pb4 O2 Pb2 O9 160.1(3) 2_777 . . 1_655 ?
Pb4 O2 Pb2 O9 -84.0(2) . . . 1_655 ?
Pb6 O2 Pb2 O8 -158.0(3) 2_777 . . . ?
Pb4 O2 Pb2 O8 -42.9(2) 2_777 . . . ?
Pb4 O2 Pb2 O8 73.0(2) . . . . ?
Pb6 O2 Pb2 Pb4 129.0(4) 2_777 . . . ?
Pb4 O2 Pb2 Pb4 -115.9(4) 2_777 . . . ?
C3 O8 Pb2 O1 -148.4(8) . . . . ?
C3 O8 Pb2 O2 126.4(8) . . . . ?
C3 O8 Pb2 O9 171.1(7) . . . 1_655 ?
C3 O8 Pb2 Pb4 169.6(8) . . . . ?
Pb1 O3 Pb3 O3 -111.8(4) 2_767 . . 2_767 ?
Pb5 O3 Pb3 O3 121.1(4) . . . 2_767 ?
Pb3 O3 Pb3 O3 0.0 2_767 . . 2_767 ?
Pb1 O3 Pb3 O1 -176.1(2) 2_767 . . . ?
Pb5 O3 Pb3 O1 56.8(3) . . . . ?
Pb3 O3 Pb3 O1 -64.4(3) 2_767 . . . ?
Pb1 O3 Pb3 O4 123.1(3) 2_767 . . . ?
Pb5 O3 Pb3 O4 -4.0(2) . . . . ?
Pb3 O3 Pb3 O4 -125.1(3) 2_767 . . . ?
Pb1 O3 Pb3 Pb1 -143.7(2) 2_767 . . . ?
Pb5 O3 Pb3 Pb1 89.2(2) . . . . ?
Pb3 O3 Pb3 Pb1 -31.9(2) 2_767 . . . ?
Pb1 O3 Pb3 Pb5 127.1(4) 2_767 . . . ?
Pb3 O3 Pb3 Pb5 -121.1(4) 2_767 . . . ?
Pb1 O3 Pb3 Pb1 36.2(2) 2_767 . . 1_455 ?
Pb5 O3 Pb3 Pb1 -90.9(2) . . . 1_455 ?
Pb3 O3 Pb3 Pb1 148.0(2) 2_767 . . 1_455 ?
Pb2 O1 Pb3 O3 -174.9(2) . . . . ?
Pb1 O1 Pb3 O3 61.4(3) . . . . ?
Pb4 O1 Pb3 O3 -61.4(3) . . . . ?
Pb2 O1 Pb3 O3 121.2(3) . . . 2_767 ?
Pb1 O1 Pb3 O3 -2.4(2) . . . 2_767 ?
Pb4 O1 Pb3 O3 -125.3(3) . . . 2_767 ?
Pb2 O1 Pb3 O4 -113.2(3) . . . . ?
Pb1 O1 Pb3 O4 123.2(3) . . . . ?
Pb4 O1 Pb3 O4 0.3(2) . . . . ?
Pb2 O1 Pb3 Pb1 123.6(4) . . . . ?
Pb4 O1 Pb3 Pb1 -122.9(3) . . . . ?
Pb2 O1 Pb3 Pb5 -144.9(2) . . . . ?
Pb1 O1 Pb3 Pb5 91.5(2) . . . . ?
Pb4 O1 Pb3 Pb5 -31.39(19) . . . . ?
Pb2 O1 Pb3 Pb1 -52.7(4) . . . 1_455 ?
Pb1 O1 Pb3 Pb1 -176.38(3) . . . 1_455 ?
Pb4 O1 Pb3 Pb1 60.8(3) . . . 1_455 ?
Pb6 O4 Pb3 O3 -123.2(3) . . . . ?
Pb5 O4 Pb3 O3 3.9(2) . . . . ?
Pb4 O4 Pb3 O3 123.4(3) . . . . ?
Pb6 O4 Pb3 O3 174.8(2) . . . 2_767 ?
Pb5 O4 Pb3 O3 -58.0(3) . . . 2_767 ?
Pb4 O4 Pb3 O3 61.5(3) . . . 2_767 ?
Pb6 O4 Pb3 O1 113.0(3) . . . . ?
Pb5 O4 Pb3 O1 -119.8(3) . . . . ?
Pb4 O4 Pb3 O1 -0.3(2) . . . . ?
Pb6 O4 Pb3 Pb1 143.8(2) . . . . ?
Pb5 O4 Pb3 Pb1 -89.1(2) . . . . ?
Pb4 O4 Pb3 Pb1 30.5(2) . . . . ?
Pb6 O4 Pb3 Pb5 -127.1(4) . . . . ?
Pb4 O4 Pb3 Pb5 119.5(4) . . . . ?
Pb6 O4 Pb3 Pb1 -33.6(2) . . . 1_455 ?
Pb5 O4 Pb3 Pb1 93.6(2) . . . 1_455 ?
Pb4 O4 Pb3 Pb1 -146.9(2) . . . 1_455 ?
O3 Pb1 Pb3 O3 56.8(4) 2_767 . . . ?
O1 Pb1 Pb3 O3 -127.0(3) . . . . ?
O6 Pb1 Pb3 O3 145.9(2) . . . . ?
O1 Pb1 Pb3 O3 176.1(3) . . . 2_767 ?
O6 Pb1 Pb3 O3 89.0(3) . . . 2_767 ?
O3 Pb1 Pb3 O1 -176.1(3) 2_767 . . . ?
O6 Pb1 Pb3 O1 -87.1(3) . . . . ?
O3 Pb1 Pb3 O4 130.9(3) 2_767 . . . ?
O1 Pb1 Pb3 O4 -53.0(3) . . . . ?
O6 Pb1 Pb3 O4 -140.1(2) . . . . ?
O3 Pb1 Pb3 Pb5 93.6(2) 2_767 . . . ?
O1 Pb1 Pb3 Pb5 -90.2(2) . . . . ?
O6 Pb1 Pb3 Pb5 -177.35(17) . . . . ?
Pb6 O4 Pb4 O2 -0.8(2) . . . 2_777 ?
Pb5 O4 Pb4 O2 -124.6(3) . . . 2_777 ?
Pb3 O4 Pb4 O2 122.0(3) . . . 2_777 ?
Pb6 O4 Pb4 O1 -122.6(3) . . . . ?
Pb5 O4 Pb4 O1 113.7(3) . . . . ?
Pb3 O4 Pb4 O1 0.3(2) . . . . ?
Pb6 O4 Pb4 O2 -62.7(3) . . . . ?
Pb5 O4 Pb4 O2 173.6(2) . . . . ?
Pb3 O4 Pb4 O2 60.2(3) . . . . ?
Pb5 O4 Pb4 Pb6 -123.7(4) . . . . ?
Pb3 O4 Pb4 Pb6 122.9(4) . . . . ?
Pb6 O4 Pb4 Pb2 -92.1(2) . . . . ?
Pb5 O4 Pb4 Pb2 144.1(2) . . . . ?
Pb3 O4 Pb4 Pb2 30.7(2) . . . . ?
Pb2 O1 Pb4 O4 120.6(3) . . . . ?
Pb1 O1 Pb4 O4 -113.6(3) . . . . ?
Pb3 O1 Pb4 O4 -0.3(2) . . . . ?
Pb2 O1 Pb4 O2 55.2(3) . . . 2_777 ?
Pb1 O1 Pb4 O2 -178.9(2) . . . 2_777 ?
Pb3 O1 Pb4 O2 -65.7(3) . . . 2_777 ?
Pb2 O1 Pb4 O2 -4.4(2) . . . . ?
Pb1 O1 Pb4 O2 121.4(3) . . . . ?
Pb3 O1 Pb4 O2 -125.4(3) . . . . ?
Pb2 O1 Pb4 Pb6 89.2(2) . . . . ?
Pb1 O1 Pb4 Pb6 -145.0(2) . . . . ?
Pb3 O1 Pb4 Pb6 -31.7(2) . . . . ?
Pb1 O1 Pb4 Pb2 125.8(4) . . . . ?
Pb3 O1 Pb4 Pb2 -120.9(4) . . . . ?
Pb6 O2 Pb4 O4 176.8(3) 2_777 . . . ?
Pb2 O2 Pb4 O4 -55.3(3) . . . . ?
Pb4 O2 Pb4 O4 64.5(3) 2_777 . . . ?
Pb6 O2 Pb4 O2 112.3(4) 2_777 . . 2_777 ?
Pb2 O2 Pb4 O2 -119.8(4) . . . 2_777 ?
Pb4 O2 Pb4 O2 0.000(1) 2_777 . . 2_777 ?
Pb6 O2 Pb4 O1 -123.5(3) 2_777 . . . ?
Pb2 O2 Pb4 O1 4.4(2) . . . . ?
Pb4 O2 Pb4 O1 124.2(3) 2_777 . . . ?
Pb6 O2 Pb4 Pb6 143.5(2) 2_777 . . . ?
Pb2 O2 Pb4 Pb6 -88.7(2) . . . . ?
Pb4 O2 Pb4 Pb6 31.2(2) 2_777 . . . ?
Pb6 O2 Pb4 Pb2 -127.9(4) 2_777 . . . ?
Pb4 O2 Pb4 Pb2 119.8(4) 2_777 . . . ?
O1 Pb2 Pb4 O4 -55.1(3) . . . . ?
O2 Pb2 Pb4 O4 132.0(3) . . . . ?
O9 Pb2 Pb4 O4 -141.0(2) 1_655 . . . ?
O8 Pb2 Pb4 O4 38.2(2) . . . . ?
O1 Pb2 Pb4 O2 -131.6(3) . . . 2_777 ?
O2 Pb2 Pb4 O2 55.5(4) . . . 2_777 ?
O9 Pb2 Pb4 O2 142.5(2) 1_655 . . 2_777 ?
O8 Pb2 Pb4 O2 -38.4(2) . . . 2_777 ?
O2 Pb2 Pb4 O1 -172.9(3) . . . . ?
O9 Pb2 Pb4 O1 -85.9(3) 1_655 . . . ?
O8 Pb2 Pb4 O1 93.2(3) . . . . ?
O1 Pb2 Pb4 O2 172.9(3) . . . . ?
O9 Pb2 Pb4 O2 87.0(3) 1_655 . . . ?
O8 Pb2 Pb4 O2 -93.9(3) . . . . ?
O1 Pb2 Pb4 Pb6 -93.2(3) . . . . ?
O2 Pb2 Pb4 Pb6 93.9(2) . . . . ?
O9 Pb2 Pb4 Pb6 -179.09(16) 1_655 . . . ?
O8 Pb2 Pb4 Pb6 0.04(15) . . . . ?
Pb1 O3 Pb5 O4 -121.8(3) 2_767 . . . ?
Pb3 O3 Pb5 O4 4.1(2) . . . . ?
Pb3 O3 Pb5 O4 119.3(3) 2_767 . . . ?
Pb1 O3 Pb5 O10 -40.8(3) 2_767 . . . ?
Pb3 O3 Pb5 O10 85.1(3) . . . . ?
Pb3 O3 Pb5 O10 -159.7(3) 2_767 . . . ?
Pb1 O3 Pb5 O11 159.1(3) 2_767 . . 1_655 ?
Pb3 O3 Pb5 O11 -75.0(2) . . . 1_655 ?
Pb3 O3 Pb5 O11 40.2(2) 2_767 . . 1_655 ?
Pb1 O3 Pb5 Pb3 -125.9(4) 2_767 . . . ?
Pb3 O3 Pb5 Pb3 115.2(4) 2_767 . . . ?
Pb6 O4 Pb5 O3 123.4(3) . . . . ?
Pb4 O4 Pb5 O3 -121.3(3) . . . . ?
Pb3 O4 Pb5 O3 -4.1(2) . . . . ?
Pb6 O4 Pb5 O10 44.9(3) . . . . ?
Pb4 O4 Pb5 O10 160.1(3) . . . . ?
Pb3 O4 Pb5 O10 -82.6(2) . . . . ?
Pb6 O4 Pb5 O11 -157.8(3) . . . 1_655 ?
Pb4 O4 Pb5 O11 -42.6(3) . . . 1_655 ?
Pb3 O4 Pb5 O11 74.7(2) . . . 1_655 ?
Pb6 O4 Pb5 Pb3 127.5(4) . . . . ?
Pb4 O4 Pb5 Pb3 -117.3(4) . . . . ?
C7 O10 Pb5 O3 157.1(10) . . . . ?
C7 O10 Pb5 O4 -121.5(10) . . . . ?
C7 O10 Pb5 O11 -165.3(8) . . . 1_655 ?
C7 O10 Pb5 Pb3 -162.4(10) . . . . ?
O3 Pb3 Pb5 O3 -55.6(4) 2_767 . . . ?
O1 Pb3 Pb5 O3 -130.6(3) . . . . ?
O4 Pb3 Pb5 O3 173.7(3) . . . . ?
Pb1 Pb3 Pb5 O3 -93.0(3) . . . . ?
Pb1 Pb3 Pb5 O3 88.5(3) 1_455 . . . ?
O3 Pb3 Pb5 O4 -173.7(3) . . . . ?
O3 Pb3 Pb5 O4 130.7(3) 2_767 . . . ?
O1 Pb3 Pb5 O4 55.7(3) . . . . ?
Pb1 Pb3 Pb5 O4 93.3(3) . . . . ?
Pb1 Pb3 Pb5 O4 -85.2(3) 1_455 . . . ?
O3 Pb3 Pb5 O10 -85.3(3) . . . . ?
O3 Pb3 Pb5 O10 -140.9(2) 2_767 . . . ?
O1 Pb3 Pb5 O10 144.1(2) . . . . ?
O4 Pb3 Pb5 O10 88.4(3) . . . . ?
Pb1 Pb3 Pb5 O10 -178.36(17) . . . . ?
Pb1 Pb3 Pb5 O10 3.21(17) 1_455 . . . ?
O3 Pb3 Pb5 O11 93.0(3) . . . 1_655 ?
O3 Pb3 Pb5 O11 37.4(2) 2_767 . . 1_655 ?
O1 Pb3 Pb5 O11 -37.6(2) . . . 1_655 ?
O4 Pb3 Pb5 O11 -93.3(3) . . . 1_655 ?
Pb1 Pb3 Pb5 O11 -0.03(16) . . . 1_655 ?
Pb1 Pb3 Pb5 O11 -178.46(16) 1_455 . . 1_655 ?
Pb5 O4 Pb6 O2 122.4(3) . . . 2_777 ?
Pb4 O4 Pb6 O2 0.9(2) . . . 2_777 ?
Pb3 O4 Pb6 O2 -117.1(3) . . . 2_777 ?
Pb5 O4 Pb6 O12 35.1(3) . . . . ?
Pb4 O4 Pb6 O12 -86.4(3) . . . . ?
Pb3 O4 Pb6 O12 155.6(3) . . . . ?
Pb5 O4 Pb6 Pb4 121.5(4) . . . . ?
Pb3 O4 Pb6 Pb4 -118.0(4) . . . . ?
C5 O12 Pb6 O4 46.6(8) . . . . ?
C5 O12 Pb6 O2 -36.2(8) . . . 2_777 ?
C5 O12 Pb6 Pb4 5.6(8) . . . . ?
O2 Pb4 Pb6 O4 178.7(3) 2_777 . . . ?
O1 Pb4 Pb6 O4 53.6(3) . . . . ?
O2 Pb4 Pb6 O4 126.4(3) . . . . ?
Pb2 Pb4 Pb6 O4 89.6(2) . . . . ?
O4 Pb4 Pb6 O2 -178.7(3) . . . 2_777 ?
O1 Pb4 Pb6 O2 -125.1(3) . . . 2_777 ?
O2 Pb4 Pb6 O2 -52.3(4) . . . 2_777 ?
Pb2 Pb4 Pb6 O2 -89.0(2) . . . 2_777 ?
O4 Pb4 Pb6 O12 90.4(3) . . . . ?
O2 Pb4 Pb6 O12 -90.9(3) 2_777 . . . ?
O1 Pb4 Pb6 O12 144.0(2) . . . . ?
O2 Pb4 Pb6 O12 -143.2(2) . . . . ?
Pb2 Pb4 Pb6 O12 -179.95(18) . . . . ?
