#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317107.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_4317107
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         1561.33
_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                113.354(3)
_cell_angle_beta                 100.108(3)
_cell_angle_gamma                90.270(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2637(16)
_cell_length_b                   11.548(3)
_cell_length_c                   13.778(3)
_cell_measurement_reflns_used    2338
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.20
_cell_measurement_theta_min      2.86
_cell_volume                     1041.0(4)
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_collection       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_data_reduction        'Apex2 v2009.7-0'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0375
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23479
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.34
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    48.396
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.2641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.184
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.461
_refine_ls_extinction_coef       0.00070(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         6230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0354
_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)+(0.0468P)²+0.0302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                4343
_reflns_number_total             6230
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic101904j_si_001_2.cif
_cod_data_source_block           basic_lead_acetate_(1b)
_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_original_cell_volume        1041.1(4)
_cod_database_code               4317107
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 1.342(2) 0.4823(11) 0.6775(10) 0.038(3) Uani 1 1 d . . .
C2 C 1.279(3) 0.4309(19) 0.5570(11) 0.089(6) Uani 1 1 d . . .
H2A H 1.1546 0.4545 0.5400 0.133 Uiso 1 1 calc R . .
H2B H 1.2781 0.3403 0.5273 0.133 Uiso 1 1 calc R . .
H2C H 1.3634 0.4652 0.5270 0.133 Uiso 1 1 calc R . .
C3 C 0.5683(13) 0.7883(9) 0.7996(8) 0.0176(14) Uani 1 1 d . . .
C4 C 0.5496(18) 0.7720(12) 0.6883(10) 0.043(2) Uani 1 1 d . . .
H4A H 0.5457 0.6836 0.6429 0.064 Uiso 1 1 calc R . .
H4B H 0.6548 0.8163 0.6808 0.064 Uiso 1 1 calc R . .
H4C H 0.4358 0.8054 0.6674 0.064 Uiso 1 1 calc R . .
C5 C 0.916(2) 1.0387(10) 1.3360(10) 0.038(3) Uani 1 1 d . . .
C6 C 0.924(2) 1.1202(15) 1.4515(12) 0.069(5) Uani 1 1 d . . .
H6A H 0.8701 1.1981 1.4579 0.104 Uiso 1 1 calc R . .
H6B H 1.0523 1.1380 1.4888 0.104 Uiso 1 1 calc R . .
H6C H 0.8547 1.0773 1.4824 0.104 Uiso 1 1 calc R . .
C7 C 0.4316(13) 0.7319(9) 1.2119(7) 0.0176(14) Uani 1 1 d . . .
C8 C 0.4574(18) 0.8156(12) 1.3260(10) 0.043(2) Uani 1 1 d . . .
H8A H 0.4104 0.7719 1.3642 0.064 Uiso 1 1 calc R . .
H8B H 0.3902 0.8893 1.3341 0.064 Uiso 1 1 calc R . .
H8C H 0.5885 0.8408 1.3546 0.064 Uiso 1 1 calc R . .
O1 O 1.1137(10) 0.7159(6) 0.9251(6) 0.0241(15) Uani 1 1 d . . .
O2 O 1.1132(9) 0.9628(6) 0.9218(6) 0.0246(15) Uani 1 1 d . . .
O3 O 0.8872(9) 0.5394(6) 1.0804(6) 0.0213(14) Uani 1 1 d . . .
O4 O 0.8867(9) 0.7856(6) 1.0824(6) 0.0223(14) Uani 1 1 d . . .
O5 O 0.825(2) 0.4209(18) 0.6355(15) 0.166(8) Uani 1 1 d . . .
H5A H 0.7143 0.4421 0.6332 0.249 Uiso 1 1 d R . .
H5B H 0.8945 0.4866 0.6504 0.249 Uiso 1 1 d R . .
O6 O 1.2090(11) 0.5048(8) 0.7332(7) 0.0359(19) Uani 1 1 d . . .
O7 O 1.5059(13) 0.4968(10) 0.7160(8) 0.056(3) Uani 1 1 d . . .
O8 O 0.7321(10) 0.8033(7) 0.8584(7) 0.0337(18) Uani 1 1 d . . .
O9 O 0.4261(11) 0.7981(8) 0.8432(7) 0.0362(19) Uani 1 1 d . . .
O10 O 0.5720(10) 0.6965(8) 1.1663(7) 0.0368(19) Uani 1 1 d . . .
O11 O 0.2659(10) 0.6983(7) 1.1546(7) 0.0330(18) Uani 1 1 d . . .
O12 O 0.7561(13) 1.0048(9) 1.2749(8) 0.050(2) Uani 1 1 d . . .
O13 O 1.0659(15) 1.0126(10) 1.3043(9) 0.063(3) Uani 1 1 d . . .
Pb1 Pb 1.34607(5) 0.58836(3) 0.92219(3) 0.02256(11) Uani 1 1 d . . .
Pb2 Pb 1.06890(6) 0.77262(4) 0.78977(3) 0.02516(11) Uani 1 1 d . . .
Pb3 Pb 0.85635(5) 0.58935(3) 0.92803(3) 0.02053(10) Uani 1 1 d . . .
Pb4 Pb 1.13971(5) 0.91232(3) 1.08036(3) 0.02148(11) Uani 1 1 d . . .
Pb5 Pb 0.93521(6) 0.72658(4) 1.21847(3) 0.02468(11) Uani 1 1 d . . .
Pb6 Pb 0.65963(5) 0.91131(4) 1.08182(3) 0.02393(11) 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 0.0033 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 C1 O6 124.2(12) . . ?
O7 C1 C2 119.8(13) . . ?
O6 C1 C2 116.0(13) . . ?
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 . . ?
O9 C3 O8 118.6(9) . . ?
O9 C3 C4 121.2(10) . . ?
O8 C3 C4 119.9(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 123.9(12) . . ?
O13 C5 C6 118.2(14) . . ?
O12 C5 C6 117.9(13) . . ?
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 . . ?
O10 C7 O11 118.9(9) . . ?
O10 C7 C8 121.1(10) . . ?
O11 C7 C8 120.0(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 113.8(3) . . ?
Pb2 O1 Pb3 114.0(3) . . ?
Pb1 O1 Pb3 101.2(2) . . ?
Pb2 O1 Pb4 103.8(3) . . ?
Pb1 O1 Pb4 117.4(3) . . ?
Pb3 O1 Pb4 106.9(2) . . ?
Pb2 O2 Pb6 115.3(3) . 2_777 ?
Pb2 O2 Pb4 114.1(3) . 2_777 ?
Pb6 O2 Pb4 99.9(2) 2_777 2_777 ?
Pb2 O2 Pb4 101.6(2) . . ?
Pb6 O2 Pb4 117.9(3) 2_777 . ?
Pb4 O2 Pb4 108.4(3) 2_777 . ?
Pb5 O3 Pb1 115.4(3) . 2_767 ?
Pb5 O3 Pb3 103.9(2) . . ?
Pb1 O3 Pb3 115.2(3) 2_767 . ?
Pb5 O3 Pb3 114.6(3) . 2_767 ?
Pb1 O3 Pb3 101.6(2) 2_767 2_767 ?
Pb3 O3 Pb3 106.2(2) . 2_767 ?
Pb6 O4 Pb5 115.9(3) . . ?
Pb6 O4 Pb4 99.9(2) . . ?
Pb5 O4 Pb4 113.7(3) . . ?
Pb6 O4 Pb3 116.2(3) . . ?
Pb5 O4 Pb3 103.2(2) . . ?
Pb4 O4 Pb3 108.1(3) . . ?
H5B O5 H5A 106.6 . . ?
H5A O5 H5B 106.6 . . ?
C1 O6 Pb1 109.4(8) . . ?
H5B O6 Pb1 129.0 . . ?
C3 O8 Pb2 126.7(6) . . ?
C3 O9 Pb2 139.2(7) . 1_455 ?
C7 O10 Pb5 138.2(7) . . ?
C7 O11 Pb5 129.0(7) . 1_455 ?
C5 O12 Pb6 132.3(8) . . ?
O3 Pb1 O1 81.6(2) 2_767 . ?
O3 Pb1 O6 80.6(3) 2_767 . ?
O1 Pb1 O6 80.1(3) . . ?
O3 Pb1 Pb3 40.71(16) 2_767 . ?
O1 Pb1 Pb3 40.87(17) . . ?
O6 Pb1 Pb3 78.36(19) . . ?
O3 Pb1 Pb3 138.69(16) 2_767 1_655 ?
O1 Pb1 Pb3 139.72(17) . 1_655 ?
O6 Pb1 Pb3 103.95(19) . 1_655 ?
Pb3 Pb1 Pb3 177.622(17) . 1_655 ?
O1 Pb2 O2 81.7(3) . . ?
O1 Pb2 O9 78.5(3) . 1_655 ?
O2 Pb2 O9 79.0(3) . 1_655 ?
O1 Pb2 O8 76.0(2) . . ?
O2 Pb2 O8 76.8(2) . . ?
O9 Pb2 O8 146.9(3) 1_655 . ?
O1 Pb2 Pb4 40.20(18) . . ?
O2 Pb2 Pb4 41.68(18) . . ?
O9 Pb2 Pb4 78.05(18) 1_655 . ?
O8 Pb2 Pb4 68.85(17) . . ?
O3 Pb3 O3 73.8(3) . 2_767 ?
O3 Pb3 O1 115.4(2) . . ?
O3 Pb3 O1 75.6(2) 2_767 . ?
O3 Pb3 O4 73.1(2) . . ?
O3 Pb3 O4 116.7(2) 2_767 . ?
O1 Pb3 O4 72.4(2) . . ?
O3 Pb3 Pb1 94.56(16) . . ?
O3 Pb3 Pb1 37.65(15) 2_767 . ?
O1 Pb3 Pb1 37.98(16) . . ?
O4 Pb3 Pb1 94.66(16) . . ?
O3 Pb3 Pb5 36.62(15) . . ?
O3 Pb3 Pb5 94.21(17) 2_767 . ?
O1 Pb3 Pb5 92.62(17) . . ?
O4 Pb3 Pb5 36.64(16) . . ?
Pb1 Pb3 Pb5 93.338(14) . . ?
O3 Pb3 Pb1 87.66(16) . 1_455 ?
O3 Pb3 Pb1 142.83(15) 2_767 1_455 ?
O1 Pb3 Pb1 141.32(16) . 1_455 ?
O4 Pb3 Pb1 86.79(16) . 1_455 ?
Pb1 Pb3 Pb1 177.622(17) . 1_455 ?
Pb5 Pb3 Pb1 88.950(13) . 1_455 ?
O2 Pb4 O4 77.1(2) 2_777 . ?
O2 Pb4 O1 114.9(3) 2_777 . ?
O4 Pb4 O1 72.7(2) . . ?
O2 Pb4 O2 71.6(3) 2_777 . ?
O4 Pb4 O2 116.0(2) . . ?
O1 Pb4 O2 72.5(2) . . ?
O2 Pb4 Pb6 38.67(16) 2_777 . ?
O4 Pb4 Pb6 38.44(15) . . ?
O1 Pb4 Pb6 94.75(16) . . ?
O2 Pb4 Pb6 94.82(16) . . ?
O2 Pb4 Pb2 92.00(18) 2_777 . ?
O4 Pb4 Pb2 92.81(17) . . ?
O1 Pb4 Pb2 35.96(16) . . ?
O2 Pb4 Pb2 36.71(16) . . ?
Pb6 Pb4 Pb2 93.405(14) . . ?
O4 Pb5 O3 79.6(2) . . ?
O4 Pb5 O10 79.2(3) . . ?
O3 Pb5 O10 77.9(3) . . ?
O4 Pb5 O11 77.3(2) . 1_655 ?
O3 Pb5 O11 77.2(2) . 1_655 ?
O10 Pb5 O11 148.3(3) . 1_655 ?
O4 Pb5 Pb3 40.20(17) . . ?
O3 Pb5 Pb3 39.51(17) . . ?
O10 Pb5 Pb3 77.71(19) . . ?
O11 Pb5 Pb3 70.60(17) 1_655 . ?
O4 Pb6 O2 83.0(2) . 2_777 ?
O4 Pb6 O12 86.1(3) . . ?
O2 Pb6 O12 86.7(3) 2_777 . ?
O4 Pb6 Pb4 41.64(16) . . ?
O2 Pb6 Pb4 41.41(16) 2_777 . ?
O12 Pb6 Pb4 84.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O7 1.198(15) . ?
C1 O6 1.300(14) . ?
C1 C2 1.506(18) . ?
C1 Pb1 3.091(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O9 1.267(11) . ?
C3 O8 1.284(11) . ?
C3 C4 1.452(15) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 O13 1.239(15) . ?
C5 O12 1.265(15) . ?
C5 C6 1.483(18) . ?
C5 Pb2 3.290(11) 2_777 ?
C5 Pb5 3.330(11) . ?
C5 Pb6 3.391(13) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 O10 1.276(11) . ?
C7 O11 1.281(11) . ?
C7 C8 1.459(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O1 Pb2 2.185(7) . ?
O1 Pb1 2.240(7) . ?
O1 Pb3 2.382(7) . ?
O1 Pb4 2.401(7) . ?
O2 Pb2 2.204(7) . ?
O2 Pb6 2.214(6) 2_777 ?
O2 Pb4 2.344(6) 2_777 ?
O2 Pb4 2.452(7) . ?
O3 Pb5 2.216(7) . ?
O3 Pb1 2.228(6) 2_767 ?
O3 Pb3 2.364(7) . ?
O3 Pb3 2.379(6) 2_767 ?
O4 Pb6 2.203(6) . ?
O4 Pb5 2.211(7) . ?
O4 Pb4 2.355(6) . ?
O4 Pb3 2.391(7) . ?
O5 H5B 0.8423 . ?
O5 H5A 0.8413 . ?
O5 H5B 0.8423 . ?
O6 Pb1 2.407(8) . ?
O6 Pb2 3.100(8) . ?
O6 Pb5 3.211(8) 2_767 ?
O7 Pb1 3.053(9) . ?
O7 Pb3 3.324(10) 1_655 ?
O8 Pb2 2.749(8) . ?
O8 Pb6 2.973(8) . ?
O8 Pb3 3.072(7) . ?
O8 Pb4 3.140(8) 2_777 ?
O9 Pb2 2.551(8) 1_455 ?
O9 Pb1 3.112(8) 1_455 ?
O9 Pb6 3.164(8) . ?
O9 Pb6 3.196(8) 2_677 ?
O10 Pb5 2.593(7) . ?
O10 Pb1 3.124(8) 2_767 ?
O10 Pb1 3.206(9) 1_455 ?
O10 Pb6 3.232(8) . ?
O11 Pb5 2.678(8) 1_455 ?
O11 Pb1 3.105(8) 1_455 ?
O11 Pb4 3.113(7) 1_455 ?
O11 Pb3 3.121(8) 2_667 ?
O12 Pb6 2.407(9) . ?
O12 Pb5 3.321(10) . ?
O12 Pb2 3.347(9) 2_777 ?
O13 Pb4 2.983(11) . ?
O13 Pb5 3.113(11) . ?
O13 Pb2 3.303(11) 2_777 ?
Pb1 O3 2.228(6) 2_767 ?
Pb1 O11 3.105(8) 1_655 ?
Pb1 O9 3.112(8) 1_655 ?
Pb1 O10 3.124(8) 2_767 ?
Pb1 O10 3.206(9) 1_655 ?
Pb2 O9 2.551(8) 1_655 ?
Pb2 C5 3.290(11) 2_777 ?
Pb2 O13 3.303(11) 2_777 ?
Pb2 O12 3.347(9) 2_777 ?
Pb3 O3 2.379(6) 2_767 ?
Pb3 O11 3.121(8) 2_667 ?
Pb3 O7 3.324(10) 1_455 ?
Pb4 O2 2.344(6) 2_777 ?
Pb4 O11 3.113(7) 1_655 ?
Pb4 O8 3.140(8) 2_777 ?
Pb5 O11 2.678(8) 1_655 ?
Pb5 O6 3.211(9) 2_767 ?
Pb6 O2 2.214(7) 2_777 ?
Pb6 O9 3.196(8) 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 0.84 2.01 2.743(18) 145.3 1_455
O5 H5B O6 0.84 2.34 2.855(17) 120.3 .
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 175.7 . . . . ?
C2 C1 O6 H5B -6.4 . . . . ?
O7 C1 O6 Pb1 2.8(15) . . . . ?
C2 C1 O6 Pb1 -179.2(11) . . . . ?
O9 C3 O8 Pb2 175.3(6) . . . . ?
C4 C3 O8 Pb2 -10.2(14) . . . . ?
O8 C3 O9 Pb2 -175.9(7) . . . 1_455 ?
C4 C3 O9 Pb2 9.8(17) . . . 1_455 ?
O11 C7 O10 Pb5 177.7(6) . . . . ?
C8 C7 O10 Pb5 1.4(16) . . . . ?
O10 C7 O11 Pb5 172.0(6) . . . 1_455 ?
C8 C7 O11 Pb5 -11.6(14) . . . 1_455 ?
O13 C5 O12 Pb6 -10.5(19) . . . . ?
C6 C5 O12 Pb6 166.1(10) . . . . ?
Pb2 O1 Pb1 O3 -121.1(4) . . . 2_767 ?
Pb3 O1 Pb1 O3 1.7(2) . . . 2_767 ?
Pb4 O1 Pb1 O3 117.5(3) . . . 2_767 ?
Pb2 O1 Pb1 O6 -39.2(3) . . . . ?
Pb3 O1 Pb1 O6 83.6(3) . . . . ?
Pb4 O1 Pb1 O6 -160.7(4) . . . . ?
Pb2 O1 Pb1 Pb3 -122.7(4) . . . . ?
Pb4 O1 Pb1 Pb3 115.8(4) . . . . ?
Pb2 O1 Pb1 Pb3 60.8(4) . . . 1_655 ?
Pb3 O1 Pb1 Pb3 -176.46(3) . . . 1_655 ?
Pb4 O1 Pb1 Pb3 -60.7(4) . . . 1_655 ?
C1 O6 Pb1 O3 -139.5(8) . . . 2_767 ?
H5B O6 Pb1 O3 48.4 . . . 2_767 ?
C1 O6 Pb1 O1 137.5(8) . . . . ?
H5B O6 Pb1 O1 -34.5 . . . . ?
C1 O6 Pb1 Pb3 179.1(7) . . . . ?
H5B O6 Pb1 Pb3 7.0 . . . . ?
C1 O6 Pb1 Pb3 -1.5(8) . . . 1_655 ?
H5B O6 Pb1 Pb3 -173.5 . . . 1_655 ?
Pb1 O1 Pb2 O2 -124.1(4) . . . . ?
Pb3 O1 Pb2 O2 120.5(3) . . . . ?
Pb4 O1 Pb2 O2 4.6(2) . . . . ?
Pb1 O1 Pb2 O9 -43.7(3) . . . 1_655 ?
Pb3 O1 Pb2 O9 -159.0(3) . . . 1_655 ?
Pb4 O1 Pb2 O9 85.1(3) . . . 1_655 ?
Pb1 O1 Pb2 O8 157.5(4) . . . . ?
Pb3 O1 Pb2 O8 42.2(3) . . . . ?
Pb4 O1 Pb2 O8 -73.7(3) . . . . ?
Pb1 O1 Pb2 Pb4 -128.7(4) . . . . ?
Pb3 O1 Pb2 Pb4 115.9(4) . . . . ?
Pb6 O2 Pb2 O1 124.2(4) 2_777 . . . ?
Pb4 O2 Pb2 O1 -121.0(3) 2_777 . . . ?
Pb4 O2 Pb2 O1 -4.5(2) . . . . ?
Pb6 O2 Pb2 O9 44.4(3) 2_777 . . 1_655 ?
Pb4 O2 Pb2 O9 159.2(3) 2_777 . . 1_655 ?
Pb4 O2 Pb2 O9 -84.3(3) . . . 1_655 ?
Pb6 O2 Pb2 O8 -158.4(4) 2_777 . . . ?
Pb4 O2 Pb2 O8 -43.5(3) 2_777 . . . ?
Pb4 O2 Pb2 O8 72.9(2) . . . . ?
Pb6 O2 Pb2 Pb4 128.7(4) 2_777 . . . ?
Pb4 O2 Pb2 Pb4 -116.5(4) 2_777 . . . ?
C3 O8 Pb2 O1 -147.5(8) . . . . ?
C3 O8 Pb2 O2 127.9(8) . . . . ?
C3 O8 Pb2 O9 172.0(7) . . . 1_655 ?
C3 O8 Pb2 Pb4 170.9(8) . . . . ?
Pb5 O3 Pb3 O3 121.2(4) . . . 2_767 ?
Pb1 O3 Pb3 O3 -111.6(4) 2_767 . . 2_767 ?
Pb3 O3 Pb3 O3 0.0 2_767 . . 2_767 ?
Pb5 O3 Pb3 O1 56.3(3) . . . . ?
Pb1 O3 Pb3 O1 -176.5(2) 2_767 . . . ?
Pb3 O3 Pb3 O1 -64.9(3) 2_767 . . . ?
Pb5 O3 Pb3 O4 -4.0(2) . . . . ?
Pb1 O3 Pb3 O4 123.1(3) 2_767 . . . ?
Pb3 O3 Pb3 O4 -125.3(3) 2_767 . . . ?
Pb5 O3 Pb3 Pb1 89.5(2) . . . . ?
Pb1 O3 Pb3 Pb1 -143.4(2) 2_767 . . . ?
Pb3 O3 Pb3 Pb1 -31.8(2) 2_767 . . . ?
Pb1 O3 Pb3 Pb5 127.2(4) 2_767 . . . ?
Pb3 O3 Pb3 Pb5 -121.2(4) 2_767 . . . ?
Pb5 O3 Pb3 Pb1 -91.4(2) . . . 1_455 ?
Pb1 O3 Pb3 Pb1 35.8(2) 2_767 . . 1_455 ?
Pb3 O3 Pb3 Pb1 147.4(2) 2_767 . . 1_455 ?
Pb2 O1 Pb3 O3 -175.2(2) . . . . ?
Pb1 O1 Pb3 O3 62.3(3) . . . . ?
Pb4 O1 Pb3 O3 -61.0(3) . . . . ?
Pb2 O1 Pb3 O3 120.9(3) . . . 2_767 ?
Pb1 O1 Pb3 O3 -1.6(2) . . . 2_767 ?
Pb4 O1 Pb3 O3 -124.9(3) . . . 2_767 ?
Pb2 O1 Pb3 O4 -114.4(3) . . . . ?
Pb1 O1 Pb3 O4 123.1(3) . . . . ?
Pb4 O1 Pb3 O4 -0.3(2) . . . . ?
Pb2 O1 Pb3 Pb1 122.5(4) . . . . ?
Pb4 O1 Pb3 Pb1 -123.3(4) . . . . ?
Pb2 O1 Pb3 Pb5 -145.4(3) . . . . ?
Pb1 O1 Pb3 Pb5 92.1(2) . . . . ?
Pb4 O1 Pb3 Pb5 -31.2(2) . . . . ?
Pb2 O1 Pb3 Pb1 -53.8(4) . . . 1_455 ?
Pb1 O1 Pb3 Pb1 -176.34(3) . . . 1_455 ?
Pb4 O1 Pb3 Pb1 60.3(4) . . . 1_455 ?
Pb6 O4 Pb3 O3 -124.0(3) . . . . ?
Pb5 O4 Pb3 O3 4.0(2) . . . . ?
Pb4 O4 Pb3 O3 124.8(3) . . . . ?
Pb6 O4 Pb3 O3 174.6(2) . . . 2_767 ?
Pb5 O4 Pb3 O3 -57.4(3) . . . 2_767 ?
Pb4 O4 Pb3 O3 63.4(3) . . . 2_767 ?
Pb6 O4 Pb3 O1 111.5(4) . . . . ?
Pb5 O4 Pb3 O1 -120.5(3) . . . . ?
Pb4 O4 Pb3 O1 0.3(2) . . . . ?
Pb6 O4 Pb3 Pb1 142.7(3) . . . . ?
Pb5 O4 Pb3 Pb1 -89.3(2) . . . . ?
Pb4 O4 Pb3 Pb1 31.4(2) . . . . ?
Pb6 O4 Pb3 Pb5 -128.0(4) . . . . ?
Pb4 O4 Pb3 Pb5 120.7(4) . . . . ?
Pb6 O4 Pb3 Pb1 -35.4(3) . . . 1_455 ?
Pb5 O4 Pb3 Pb1 92.6(2) . . . 1_455 ?
Pb4 O4 Pb3 Pb1 -146.7(2) . . . 1_455 ?
O3 Pb1 Pb3 O3 55.9(4) 2_767 . . . ?
O1 Pb1 Pb3 O3 -126.7(3) . . . . ?
O6 Pb1 Pb3 O3 145.0(3) . . . . ?
O1 Pb1 Pb3 O3 177.5(4) . . . 2_767 ?
O6 Pb1 Pb3 O3 89.1(3) . . . 2_767 ?
O3 Pb1 Pb3 O1 -177.5(4) 2_767 . . . ?
O6 Pb1 Pb3 O1 -88.3(3) . . . . ?
O3 Pb1 Pb3 O4 129.3(3) 2_767 . . . ?
O1 Pb1 Pb3 O4 -53.3(3) . . . . ?
O6 Pb1 Pb3 O4 -141.6(3) . . . . ?
O3 Pb1 Pb3 Pb5 92.6(3) 2_767 . . . ?
O1 Pb1 Pb3 Pb5 -90.0(3) . . . . ?
O6 Pb1 Pb3 Pb5 -178.3(2) . . . . ?
Pb6 O4 Pb4 O2 -0.5(3) . . . 2_777 ?
Pb5 O4 Pb4 O2 -124.7(3) . . . 2_777 ?
Pb3 O4 Pb4 O2 121.4(3) . . . 2_777 ?
Pb6 O4 Pb4 O1 -122.2(3) . . . . ?
Pb5 O4 Pb4 O1 113.6(3) . . . . ?
Pb3 O4 Pb4 O1 -0.3(2) . . . . ?
Pb6 O4 Pb4 O2 -62.3(3) . . . . ?
Pb5 O4 Pb4 O2 173.5(2) . . . . ?
Pb3 O4 Pb4 O2 59.6(3) . . . . ?
Pb5 O4 Pb4 Pb6 -124.2(4) . . . . ?
Pb3 O4 Pb4 Pb6 121.9(4) . . . . ?
Pb6 O4 Pb4 Pb2 -91.9(2) . . . . ?
Pb5 O4 Pb4 Pb2 143.9(2) . . . . ?
Pb3 O4 Pb4 Pb2 30.0(2) . . . . ?
Pb2 O1 Pb4 O2 54.9(3) . . . 2_777 ?
Pb1 O1 Pb4 O2 -178.6(2) . . . 2_777 ?
Pb3 O1 Pb4 O2 -66.0(3) . . . 2_777 ?
Pb2 O1 Pb4 O4 121.1(3) . . . . ?
Pb1 O1 Pb4 O4 -112.3(4) . . . . ?
Pb3 O1 Pb4 O4 0.3(2) . . . . ?
Pb2 O1 Pb4 O2 -4.3(2) . . . . ?
Pb1 O1 Pb4 O2 122.2(3) . . . . ?
Pb3 O1 Pb4 O2 -125.2(3) . . . . ?
Pb2 O1 Pb4 Pb6 89.3(2) . . . . ?
Pb1 O1 Pb4 Pb6 -144.2(3) . . . . ?
Pb3 O1 Pb4 Pb6 -31.6(2) . . . . ?
Pb1 O1 Pb4 Pb2 126.5(4) . . . . ?
Pb3 O1 Pb4 Pb2 -120.9(4) . . . . ?
Pb2 O2 Pb4 O2 -120.6(4) . . . 2_777 ?
Pb6 O2 Pb4 O2 112.4(4) 2_777 . . 2_777 ?
Pb4 O2 Pb4 O2 0.0 2_777 . . 2_777 ?
Pb2 O2 Pb4 O4 -55.7(3) . . . . ?
Pb6 O2 Pb4 O4 177.3(2) 2_777 . . . ?
Pb4 O2 Pb4 O4 64.9(3) 2_777 . . . ?
Pb2 O2 Pb4 O1 4.2(2) . . . . ?
Pb6 O2 Pb4 O1 -122.7(3) 2_777 . . . ?
Pb4 O2 Pb4 O1 124.8(3) 2_777 . . . ?
Pb2 O2 Pb4 Pb6 -89.2(2) . . . . ?
Pb6 O2 Pb4 Pb6 143.8(3) 2_777 . . . ?
Pb4 O2 Pb4 Pb6 31.3(2) 2_777 . . . ?
Pb6 O2 Pb4 Pb2 -127.0(4) 2_777 . . . ?
Pb4 O2 Pb4 Pb2 120.6(4) 2_777 . . . ?
O1 Pb2 Pb4 O2 -132.1(3) . . . 2_777 ?
O2 Pb2 Pb4 O2 54.8(4) . . . 2_777 ?
O9 Pb2 Pb4 O2 141.7(2) 1_655 . . 2_777 ?
O8 Pb2 Pb4 O2 -39.0(2) . . . 2_777 ?
O1 Pb2 Pb4 O4 -54.9(3) . . . . ?
O2 Pb2 Pb4 O4 132.0(3) . . . . ?
O9 Pb2 Pb4 O4 -141.1(2) 1_655 . . . ?
O8 Pb2 Pb4 O4 38.2(2) . . . . ?
O2 Pb2 Pb4 O1 -173.1(4) . . . . ?
O9 Pb2 Pb4 O1 -86.2(3) 1_655 . . . ?
O8 Pb2 Pb4 O1 93.1(3) . . . . ?
O1 Pb2 Pb4 O2 173.1(4) . . . . ?
O9 Pb2 Pb4 O2 86.9(3) 1_655 . . . ?
O8 Pb2 Pb4 O2 -93.8(3) . . . . ?
O1 Pb2 Pb4 Pb6 -93.4(3) . . . . ?
O2 Pb2 Pb4 Pb6 93.5(3) . . . . ?
O9 Pb2 Pb4 Pb6 -179.61(19) 1_655 . . . ?
O8 Pb2 Pb4 Pb6 -0.26(17) . . . . ?
Pb6 O4 Pb5 O3 124.0(3) . . . . ?
Pb4 O4 Pb5 O3 -121.0(3) . . . . ?
Pb3 O4 Pb5 O3 -4.2(2) . . . . ?
Pb6 O4 Pb5 O10 44.5(3) . . . . ?
Pb4 O4 Pb5 O10 159.5(3) . . . . ?
Pb3 O4 Pb5 O10 -83.7(3) . . . . ?
Pb6 O4 Pb5 O11 -156.9(4) . . . 1_655 ?
Pb4 O4 Pb5 O11 -41.9(3) . . . 1_655 ?
Pb3 O4 Pb5 O11 74.9(3) . . . 1_655 ?
Pb6 O4 Pb5 Pb3 128.2(4) . . . . ?
Pb4 O4 Pb5 Pb3 -116.8(4) . . . . ?
Pb1 O3 Pb5 O4 -122.8(3) 2_767 . . . ?
Pb3 O3 Pb5 O4 4.2(2) . . . . ?
Pb3 O3 Pb5 O4 119.6(3) 2_767 . . . ?
Pb1 O3 Pb5 O10 -41.7(3) 2_767 . . . ?
Pb3 O3 Pb5 O10 85.3(3) . . . . ?
Pb3 O3 Pb5 O10 -159.3(3) 2_767 . . . ?
Pb1 O3 Pb5 O11 158.1(3) 2_767 . . 1_655 ?
Pb3 O3 Pb5 O11 -74.9(3) . . . 1_655 ?
Pb3 O3 Pb5 O11 40.5(3) 2_767 . . 1_655 ?
Pb1 O3 Pb5 Pb3 -127.0(4) 2_767 . . . ?
Pb3 O3 Pb5 Pb3 115.4(4) 2_767 . . . ?
C7 O10 Pb5 O4 -126.2(10) . . . . ?
C7 O10 Pb5 O3 152.3(10) . . . . ?
C7 O10 Pb5 O11 -168.9(8) . . . 1_655 ?
C7 O10 Pb5 Pb3 -167.3(10) . . . . ?
O3 Pb3 Pb5 O4 -173.5(4) . . . . ?
O3 Pb3 Pb5 O4 131.0(3) 2_767 . . . ?
O1 Pb3 Pb5 O4 55.3(3) . . . . ?
Pb1 Pb3 Pb5 O4 93.3(3) . . . . ?
Pb1 Pb3 Pb5 O4 -86.0(3) 1_455 . . . ?
O3 Pb3 Pb5 O3 -55.4(4) 2_767 . . . ?
O1 Pb3 Pb5 O3 -131.2(3) . . . . ?
O4 Pb3 Pb5 O3 173.5(4) . . . . ?
Pb1 Pb3 Pb5 O3 -93.2(3) . . . . ?
Pb1 Pb3 Pb5 O3 87.5(3) 1_455 . . . ?
O3 Pb3 Pb5 O10 -85.8(3) . . . . ?
O3 Pb3 Pb5 O10 -141.2(2) 2_767 . . . ?
O1 Pb3 Pb5 O10 143.1(2) . . . . ?
O4 Pb3 Pb5 O10 87.8(3) . . . . ?
Pb1 Pb3 Pb5 O10 -178.92(18) . . . . ?
Pb1 Pb3 Pb5 O10 1.72(18) 1_455 . . . ?
O3 Pb3 Pb5 O11 93.3(3) . . . 1_655 ?
O3 Pb3 Pb5 O11 37.9(2) 2_767 . . 1_655 ?
O1 Pb3 Pb5 O11 -37.9(2) . . . 1_655 ?
O4 Pb3 Pb5 O11 -93.2(3) . . . 1_655 ?
Pb1 Pb3 Pb5 O11 0.17(17) . . . 1_655 ?
Pb1 Pb3 Pb5 O11 -179.19(17) 1_455 . . 1_655 ?
Pb5 O4 Pb6 O2 123.2(4) . . . 2_777 ?
Pb4 O4 Pb6 O2 0.5(3) . . . 2_777 ?
Pb3 O4 Pb6 O2 -115.4(3) . . . 2_777 ?
Pb5 O4 Pb6 O12 36.0(3) . . . . ?
Pb4 O4 Pb6 O12 -86.6(3) . . . . ?
Pb3 O4 Pb6 O12 157.4(3) . . . . ?
Pb5 O4 Pb6 Pb4 122.7(4) . . . . ?
Pb3 O4 Pb6 Pb4 -115.9(4) . . . . ?
C5 O12 Pb6 O4 44.5(11) . . . . ?
C5 O12 Pb6 O2 -38.7(11) . . . 2_777 ?
C5 O12 Pb6 Pb4 2.7(10) . . . . ?
O2 Pb4 Pb6 O4 179.2(4) 2_777 . . . ?
O1 Pb4 Pb6 O4 54.2(3) . . . . ?
O2 Pb4 Pb6 O4 127.0(3) . . . . ?
Pb2 Pb4 Pb6 O4 90.2(3) . . . . ?
O4 Pb4 Pb6 O2 -179.2(4) . . . 2_777 ?
O1 Pb4 Pb6 O2 -125.0(3) . . . 2_777 ?
O2 Pb4 Pb6 O2 -52.2(4) . . . 2_777 ?
Pb2 Pb4 Pb6 O2 -88.9(3) . . . 2_777 ?
O2 Pb4 Pb6 O12 -90.9(4) 2_777 . . . ?
O4 Pb4 Pb6 O12 89.9(4) . . . . ?
O1 Pb4 Pb6 O12 144.1(3) . . . . ?
O2 Pb4 Pb6 O12 -143.1(3) . . . . ?
Pb2 Pb4 Pb6 O12 -179.9(2) . . . . ?
