#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:25:06 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180428 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209778.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_7209778
loop_
_publ_author_name
'Lestari, Witri Wahyu'
'Lönnecke, Peter'
'Sárosi, Menyhárt B.'
'Streit, Huayna Cerqueira'
'Adlung, Matthias'
'Wickleder, Claudia'
'Handke, Marcel'
'Einicke, Wolf-Dietrich'
'Gläser, Roger'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Syntheses, structures and luminescence properties of novel metal--organic
 frameworks based on zinc(ii), cadmium(ii) or lead(ii) and a
 2,2′-dimethoxy-functionalised biphenyl linker
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3874
_journal_paper_doi               10.1039/c3ce40179k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C68 H60 O28 Pb6'
_chemical_formula_weight         2568.3
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2010-01-18T13:13:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.5046(5)
_cell_length_b                   14.3407(2)
_cell_length_c                   18.4708(3)
_cell_measurement_reflns_used    22072
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.3071
_cell_measurement_theta_min      2.8361
_cell_volume                     7815.3(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics
;
ORTEP3 for Windows
L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
WINGX
L.J. Farrugia,
J. Appl. Cryst., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SHELXS-97
Program for Crystal Structure Analysis (Release 97-2)
G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
Tammanstrasse 4, D-3400 Göttingen, Germany, 1998.
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0110683863
_diffrn_orient_matrix_UB_12      0.0003862251
_diffrn_orient_matrix_UB_13      0.0234729546
_diffrn_orient_matrix_UB_21      0.0479251901
_diffrn_orient_matrix_UB_22      0.0047284449
_diffrn_orient_matrix_UB_23      0.0053152445
_diffrn_orient_matrix_UB_31      -0.0058432506
_diffrn_orient_matrix_UB_32      0.0382017752
_diffrn_orient_matrix_UB_33      -0.0009191818
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            111713
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    12.956
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.28554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.968
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         11939
_refine_ls_number_restraints     2458
_refine_ls_restrained_S_all      0.82
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0264P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                7063
_reflns_number_total             11939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40179k.txt
_cod_data_source_block           x0932fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7209778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.913423(7) 0.987930(15) 0.890903(12) 0.02016(5) Uani 1 1 d . . .
Pb2 Pb 0.982215(7) 1.118436(14) 1.018519(11) 0.01824(5) Uani 1 1 d . . .
Pb3 Pb 1.034889(7) 1.054726(15) 0.833164(11) 0.01970(5) Uani 1 1 d . . .
O1 O 0.91101(12) 1.0118(3) 1.0353(2) 0.0252(9) Uani 1 1 d . A .
O2 O 0.88495(13) 0.9578(3) 1.1403(2) 0.0323(10) Uani 1 1 d . . .
O4 O 0.56344(12) 1.3335(3) 0.9612(2) 0.0260(10) Uani 1 1 d . . .
O5 O 0.54806(13) 1.3088(3) 1.0762(2) 0.0279(10) Uani 1 1 d . . .
O7 O 0.91176(13) 1.1616(3) 0.9136(2) 0.0263(9) Uani 1 1 d . B .
O8 O 0.93750(14) 1.1236(3) 0.8050(2) 0.0322(10) Uani 1 1 d . B .
O10 O 0.95284(13) 1.9229(3) 0.7806(2) 0.0271(10) Uani 1 1 d . . .
O11 O 0.94721(13) 1.8885(3) 0.6644(2) 0.0267(9) Uani 1 1 d . . .
O13 O 0.98578(11) 1.0092(2) 0.92676(18) 0.0181(8) Uani 1 1 d . . .
C1 C 0.87976(19) 1.0010(4) 1.0800(3) 0.0253(13) Uani 1 1 d D . .
O3 O 0.71363(15) 0.9959(4) 1.1079(3) 0.053(2) Uani 0.767(8) 1 d PD A 1
C2 C 0.83350(13) 1.0398(3) 1.0661(2) 0.0275(14) Uani 0.767(8) 1 d PD A 1
C3 C 0.79525(16) 0.9949(5) 1.0924(5) 0.0340(19) Uani 0.767(8) 1 d PD A 1
H3 H 0.7979 0.9363 1.116 0.041 Uiso 0.767(8) 1 calc PR A 1
C4 C 0.75286(16) 1.0363(4) 1.0840(4) 0.041(2) Uani 0.767(8) 1 d PD A 1
C5 C 0.74862(14) 1.1219(3) 1.0496(3) 0.0405(18) Uani 0.767(8) 1 d PD A 1
C6 C 0.78709(18) 1.1653(4) 1.0224(4) 0.046(2) Uani 0.767(8) 1 d PD A 1
H6 H 0.7846 1.2245 0.9996 0.055 Uiso 0.767(8) 1 calc PR A 1
C7 C 0.82938(18) 1.1227(5) 1.0282(5) 0.0357(18) Uani 0.767(8) 1 d PD A 1
H7 H 0.8552 1.1504 1.0062 0.043 Uiso 0.767(8) 1 calc PR A 1
C8 C 0.7164(3) 0.9094(7) 1.1478(8) 0.110(6) Uani 0.767(8) 1 d PD A 1
H8A H 0.6859 0.8888 1.1611 0.165 Uiso 0.767(8) 1 calc PR A 1
H8B H 0.7344 0.9191 1.1918 0.165 Uiso 0.767(8) 1 calc PR A 1
H8C H 0.7309 0.8617 1.1177 0.165 Uiso 0.767(8) 1 calc PR A 1
O3F O 0.7780(5) 1.2344(13) 0.9705(13) 0.114(12) Uiso 0.233(8) 1 d PD A 2
C2F C 0.83350(13) 1.0398(3) 1.0661(2) 0.0275(14) Uani 0.233(8) 1 d PD A 2
C3F C 0.8282(3) 1.1161(11) 1.0206(11) 0.0357(18) Uani 0.233(8) 1 d PD A 2
H3F H 0.8535 1.1397 0.9944 0.043 Uiso 0.233(8) 1 calc PR A 2
C4F C 0.7860(2) 1.1580(8) 1.0133(8) 0.046(2) Uani 0.233(8) 1 d PD A 2
C5F C 0.74862(14) 1.1219(3) 1.0496(3) 0.0405(18) Uani 0.233(8) 1 d PD A 2
C6F C 0.7538(3) 1.0449(9) 1.0947(9) 0.041(2) Uani 0.233(8) 1 d PD A 2
H6F H 0.7285 1.0205 1.12 0.05 Uiso 0.233(8) 1 calc PR A 2
C7F C 0.7962(3) 1.0038(11) 1.1027(11) 0.0340(19) Uani 0.233(8) 1 d PD A 2
H7F H 0.7997 0.9509 1.1332 0.041 Uiso 0.233(8) 1 calc PR A 2
C8F C 0.8145(10) 1.296(2) 0.951(2) 0.15(2) Uiso 0.233(8) 1 d PD A 2
H8F1 H 0.8024 1.3492 0.9235 0.218 Uiso 0.233(8) 1 calc PR A 2
H8F2 H 0.8367 1.2627 0.9213 0.218 Uiso 0.233(8) 1 calc PR A 2
H8F3 H 0.8293 1.3194 0.995 0.218 Uiso 0.233(8) 1 calc PR A 2
C9 C 0.57400(19) 1.3033(4) 1.0239(3) 0.0251(13) Uani 1 1 d D . .
O6 O 0.70323(18) 1.1873(5) 1.1687(3) 0.063(3) Uani 0.744(8) 1 d PD A 1
C10 C 0.61900(14) 1.2566(3) 1.0316(2) 0.0311(15) Uani 0.744(8) 1 d PD A 1
C11 C 0.6382(2) 1.2414(7) 1.0994(3) 0.0350(17) Uani 0.744(8) 1 d PD A 1
H11 H 0.6224 1.2598 1.142 0.042 Uiso 0.744(8) 1 calc PR A 1
C12 C 0.68041(19) 1.1993(5) 1.1046(3) 0.0397(18) Uani 0.744(8) 1 d PD A 1
C13 C 0.70295(16) 1.1690(4) 1.0425(2) 0.0445(19) Uani 0.744(8) 1 d PD A 1
C14 C 0.6839(2) 1.1846(6) 0.9758(3) 0.050(2) Uani 0.744(8) 1 d PD A 1
H14 H 0.699 1.1637 0.9334 0.06 Uiso 0.744(8) 1 calc PR A 1
C15 C 0.6426(2) 1.2306(7) 0.9698(3) 0.0431(19) Uani 0.744(8) 1 d PD A 1
H15 H 0.6305 1.2444 0.9233 0.052 Uiso 0.744(8) 1 calc PR A 1
C16 C 0.6801(4) 1.2047(11) 1.2363(4) 0.113(6) Uani 0.744(8) 1 d PD A 1
H16A H 0.7008 1.1924 1.2767 0.169 Uiso 0.744(8) 1 calc PR A 1
H16B H 0.6537 1.1637 1.2401 0.169 Uiso 0.744(8) 1 calc PR A 1
H16C H 0.6703 1.2699 1.238 0.169 Uiso 0.744(8) 1 calc PR A 1
O6F O 0.7102(4) 1.1652(11) 0.9156(4) 0.036(5) Uiso 0.256(8) 1 d PD A 2
C10F C 0.61900(14) 1.2566(3) 1.0316(2) 0.0311(15) Uani 0.256(8) 1 d PD A 2
C11F C 0.6435(4) 1.2357(14) 0.9697(3) 0.0431(19) Uani 0.256(8) 1 d PD A 2
H11F H 0.6318 1.2521 0.9235 0.052 Uiso 0.256(8) 1 calc PR A 2
C12F C 0.6852(3) 1.1909(8) 0.9748(3) 0.050(2) Uani 0.256(8) 1 d PD A 2
C13F C 0.70295(16) 1.1690(4) 1.0425(2) 0.0445(19) Uani 0.256(8) 1 d PD A 2
C14F C 0.6786(3) 1.1912(10) 1.1045(3) 0.0397(18) Uani 0.256(8) 1 d PD A 2
H14F H 0.6907 1.1766 1.1508 0.048 Uiso 0.256(8) 1 calc PR A 2
C15F C 0.6367(4) 1.2347(15) 1.0994(4) 0.0350(17) Uani 0.256(8) 1 d PD A 2
H15F H 0.6201 1.2495 1.1419 0.042 Uiso 0.256(8) 1 calc PR A 2
C16F C 0.6937(9) 1.185(2) 0.8429(5) 0.078(12) Uiso 0.256(8) 1 d PD A 2
H16D H 0.7153 1.1611 0.8071 0.117 Uiso 0.256(8) 1 calc PR A 2
H16E H 0.6905 1.2529 0.8367 0.117 Uiso 0.256(8) 1 calc PR A 2
H16F H 0.6642 1.1554 0.8358 0.117 Uiso 0.256(8) 1 calc PR A 2
C17 C 0.92334(18) 1.1837(4) 0.8495(3) 0.0252(14) Uani 1 1 d D . .
O9 O 0.8846(4) 1.5064(5) 0.9057(4) 0.097(5) Uani 0.566(7) 1 d PD B 1
C18 C 0.92246(15) 1.2839(3) 0.8280(2) 0.0287(14) Uani 0.566(7) 1 d PD B 1
C19 C 0.9044(5) 1.3471(4) 0.8772(5) 0.052(2) Uani 0.566(7) 1 d PD B 1
H19 H 0.8924 1.3257 0.9219 0.062 Uiso 0.566(7) 1 calc PR B 1
C20 C 0.9040(3) 1.4418(4) 0.8607(4) 0.054(2) Uani 0.566(7) 1 d PD B 1
C21 C 0.92219(19) 1.4736(3) 0.7960(2) 0.0374(17) Uani 0.566(7) 1 d PD B 1
C22 C 0.9411(3) 1.4097(4) 0.7476(4) 0.0318(15) Uani 0.566(7) 1 d PD B 1
H22 H 0.9543 1.4311 0.7037 0.038 Uiso 0.566(7) 1 calc PR B 1
C23 C 0.9407(5) 1.3148(4) 0.7632(5) 0.0278(14) Uani 0.566(7) 1 d PD B 1
H23 H 0.9528 1.2714 0.7296 0.033 Uiso 0.566(7) 1 calc PR B 1
C24 C 0.8680(10) 1.4765(10) 0.9761(8) 0.193(16) Uani 0.566(7) 1 d PD B 1
H24A H 0.8552 1.5301 1.0019 0.289 Uiso 0.566(7) 1 calc PR B 1
H24B H 0.8931 1.4503 1.0042 0.289 Uiso 0.566(7) 1 calc PR B 1
H24C H 0.8445 1.4289 0.9696 0.289 Uiso 0.566(7) 1 calc PR B 1
O9F O 0.9577(4) 1.4507(5) 0.6851(4) 0.049(4) Uani 0.434(7) 1 d PD B 2
C18F C 0.92246(15) 1.2839(3) 0.8280(2) 0.0287(14) Uani 0.434(7) 1 d PD B 2
C19F C 0.9399(6) 1.3158(4) 0.7621(5) 0.0278(14) Uani 0.434(7) 1 d PD B 2
H19F H 0.9514 1.2725 0.7278 0.033 Uiso 0.434(7) 1 calc PR B 2
C20F C 0.9404(3) 1.4102(4) 0.7467(4) 0.0318(15) Uani 0.434(7) 1 d PD B 2
C21F C 0.92219(19) 1.4736(3) 0.7960(2) 0.0374(17) Uani 0.434(7) 1 d PD B 2
C22F C 0.9058(4) 1.4425(4) 0.8621(4) 0.054(2) Uani 0.434(7) 1 d PD B 2
H22F H 0.8946 1.486 0.8965 0.065 Uiso 0.434(7) 1 calc PR B 2
C23F C 0.9056(6) 1.3479(5) 0.8780(5) 0.052(2) Uani 0.434(7) 1 d PD B 2
H23F H 0.894 1.3267 0.923 0.062 Uiso 0.434(7) 1 calc PR B 2
C24F C 0.9683(5) 1.3939(8) 0.6229(5) 0.038(4) Uani 0.434(7) 1 d PD B 2
H24D H 0.9796 1.4336 0.5837 0.057 Uiso 0.434(7) 1 calc PR B 2
H24E H 0.9408 1.3614 0.6067 0.057 Uiso 0.434(7) 1 calc PR B 2
H24F H 0.9915 1.3481 0.6359 0.057 Uiso 0.434(7) 1 calc PR B 2
C25 C 0.94553(19) 1.8658(4) 0.7309(3) 0.0264(14) Uani 1 1 d D . .
O12 O 0.9695(3) 1.5870(4) 0.8843(4) 0.051(3) Uani 0.552(7) 1 d PD B 1
C26 C 0.93750(16) 1.7648(3) 0.7478(2) 0.0284(14) Uani 0.552(7) 1 d PD B 1
C27 C 0.9564(5) 1.7258(4) 0.8100(5) 0.0331(19) Uani 0.552(7) 1 d PD B 1
H27 H 0.9729 1.7642 0.8427 0.04 Uiso 0.552(7) 1 calc PR B 1
C28 C 0.9515(3) 1.6316(4) 0.8246(3) 0.0378(18) Uani 0.552(7) 1 d PD B 1
C29 C 0.92586(18) 1.5759(3) 0.7778(2) 0.0356(16) Uani 0.552(7) 1 d PD B 1
C30 C 0.9072(3) 1.6145(4) 0.7161(4) 0.0444(19) Uani 0.552(7) 1 d PD B 1
H30 H 0.8904 1.5763 0.6837 0.053 Uiso 0.552(7) 1 calc PR B 1
C31 C 0.9127(5) 1.7089(5) 0.7008(5) 0.0377(19) Uani 0.552(7) 1 d PD B 1
H31 H 0.8995 1.735 0.6584 0.045 Uiso 0.552(7) 1 calc PR B 1
C32 C 0.9995(4) 1.6365(7) 0.9325(5) 0.045(4) Uani 0.552(7) 1 d PD B 1
H32A H 1.0091 1.5948 0.9717 0.067 Uiso 0.552(7) 1 calc PR B 1
H32B H 0.9836 1.6904 0.9531 0.067 Uiso 0.552(7) 1 calc PR B 1
H32C H 1.0262 1.6579 0.9056 0.067 Uiso 0.552(7) 1 calc PR B 1
O12F O 0.8912(4) 1.5528(6) 0.6643(5) 0.077(5) Uani 0.448(7) 1 d PD B 2
C26F C 0.93750(16) 1.7648(3) 0.7478(2) 0.0284(14) Uani 0.448(7) 1 d PD B 2
C27F C 0.9169(6) 1.7074(5) 0.6973(5) 0.0377(19) Uani 0.448(7) 1 d PD B 2
H27F H 0.9065 1.7324 0.6527 0.045 Uiso 0.448(7) 1 calc PR B 2
C28F C 0.9115(3) 1.6127(4) 0.7121(4) 0.0444(19) Uani 0.448(7) 1 d PD B 2
C29F C 0.92586(18) 1.5759(3) 0.7778(2) 0.0356(16) Uani 0.448(7) 1 d PD B 2
C30F C 0.9471(4) 1.6341(5) 0.8278(4) 0.0378(18) Uani 0.448(7) 1 d PD B 2
H30F H 0.9582 1.609 0.8719 0.045 Uiso 0.448(7) 1 calc PR B 2
C31F C 0.9521(6) 1.7286(5) 0.8134(5) 0.0331(19) Uani 0.448(7) 1 d PD B 2
H31F H 0.9655 1.7684 0.8485 0.04 Uiso 0.448(7) 1 calc PR B 2
C32F C 0.8816(10) 1.5840(14) 0.5910(8) 0.176(17) Uani 0.448(7) 1 d PD B 2
H32D H 0.867 1.5335 0.5639 0.263 Uiso 0.448(7) 1 calc PR B 2
H32E H 0.91 1.6015 0.567 0.263 Uiso 0.448(7) 1 calc PR B 2
H32F H 0.8613 1.6381 0.5926 0.263 Uiso 0.448(7) 1 calc PR B 2
O14 O 0.8343(3) 0.9744(8) 1.2787(5) 0.068(3) Uiso 0.537(7) 1 d PD C 1
H14A H 0.8215 1.0134 1.2516 0.103 Uiso 0.537(7) 1 calc PR C 1
C33 C 0.8024(5) 0.9424(10) 1.3341(8) 0.068(3) Uiso 0.537(7) 1 d PD C 1
H33A H 0.8178 0.8938 1.3631 0.082 Uiso 0.537(7) 1 calc PR C 1
H33B H 0.7767 0.9119 1.3089 0.082 Uiso 0.537(7) 1 calc PR C 1
C34 C 0.7832(5) 1.0118(11) 1.3850(8) 0.068(3) Uiso 0.537(7) 1 d PD C 1
H34A H 0.7633 0.9802 1.4197 0.103 Uiso 0.537(7) 1 calc PR C 1
H34B H 0.7657 1.0583 1.3579 0.103 Uiso 0.537(7) 1 calc PR C 1
H34C H 0.8079 1.0428 1.4111 0.103 Uiso 0.537(7) 1 calc PR C 1
O14F O 0.8272(5) 1.0630(11) 1.2661(7) 0.093(4) Uiso 0.463(7) 1 d PD C 2
H14B H 0.8466 1.0409 1.2946 0.14 Uiso 0.463(7) 1 calc PR C 2
C33F C 0.8047(7) 1.1370(13) 1.2995(10) 0.093(4) Uiso 0.463(7) 1 d PD C 2
H33C H 0.7813 1.1629 1.2667 0.112 Uiso 0.463(7) 1 calc PR C 2
H33D H 0.8264 1.1873 1.3116 0.112 Uiso 0.463(7) 1 calc PR C 2
C34F C 0.7819(7) 1.0987(15) 1.3704(9) 0.093(4) Uiso 0.463(7) 1 d PD C 2
H34D H 0.766 1.1495 1.3952 0.14 Uiso 0.463(7) 1 calc PR C 2
H34E H 0.8053 1.073 1.4024 0.14 Uiso 0.463(7) 1 calc PR C 2
H34F H 0.7602 1.0495 1.3578 0.14 Uiso 0.463(7) 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
O13 Pb1 O10 81.42(12) . 1_545
O13 Pb1 O7 80.58(13) . .
O10 Pb1 O7 120.46(12) 1_545 .
O13 Pb1 O8 79.63(12) . .
O10 Pb1 O8 70.09(12) 1_545 .
O7 Pb1 O8 51.00(12) . .
O13 Pb1 O4 74.10(12) . 8_755
O10 Pb1 O4 88.15(12) 1_545 8_755
O7 Pb1 O4 138.25(12) . 8_755
O8 Pb1 O4 148.10(12) . 8_755
O13 Pb1 O1 73.55(11) . .
O10 Pb1 O1 149.23(12) 1_545 .
O7 Pb1 O1 73.14(12) . .
O8 Pb1 O1 121.02(12) . .
O4 Pb1 O1 68.18(12) 8_755 .
O13 Pb1 Pb2 37.87(9) . .
O10 Pb1 Pb2 117.18(9) 1_545 .
O7 Pb1 Pb2 52.77(9) . .
O8 Pb1 Pb2 81.84(9) . .
O4 Pb1 Pb2 88.22(8) 8_755 .
O1 Pb1 Pb2 46.01(8) . .
O13 Pb2 O13 76.32(13) 5_777 .
O13 Pb2 O4 76.19(13) 5_777 4_577
O13 Pb2 O4 104.55(12) . 4_577
O13 Pb2 O1 79.15(12) 5_777 .
O13 Pb2 O1 74.18(12) . .
O4 Pb2 O1 154.81(12) 4_577 .
O13 Pb2 Pb2 38.32(8) 5_777 5_777
O13 Pb2 Pb2 38.00(8) . 5_777
O4 Pb2 Pb2 90.52(9) 4_577 5_777
O1 Pb2 Pb2 72.95(8) . 5_777
O13 Pb2 Pb1 96.02(9) 5_777 .
O13 Pb2 Pb1 36.83(8) . .
O4 Pb2 Pb1 140.25(9) 4_577 .
O1 Pb2 Pb1 47.69(8) . .
Pb2 Pb2 Pb1 63.620(7) 5_777 .
O13 Pb3 O2 115.63(13) . 5_777
O13 Pb3 O11 81.28(13) . 3_746
O2 Pb3 O11 73.29(13) 5_777 3_746
O13 Pb3 O5 80.08(12) . 4_577
O2 Pb3 O5 77.28(13) 5_777 4_577
O11 Pb3 O5 133.57(13) 3_746 4_577
O13 Pb3 Pb3 105.55(8) . 3_756
O2 Pb3 Pb3 135.40(10) 5_777 3_756
O11 Pb3 Pb3 97.81(9) 3_746 3_756
O5 Pb3 Pb3 128.10(9) 4_577 3_756
C1 O1 Pb2 138.1(3) . .
C1 O1 Pb1 131.3(3) . .
Pb2 O1 Pb1 86.29(11) . .
C1 O2 Pb3 109.2(3) . 5_777
C9 O4 Pb2 100.9(3) . 4_477
C9 O4 Pb1 131.6(3) . 8_765
Pb2 O4 Pb1 95.12(12) 4_477 8_765
C9 O5 Pb3 130.0(4) . 4_477
C17 O7 Pb1 94.9(3) . .
C17 O8 Pb1 91.3(4) . .
C25 O10 Pb1 139.1(4) . 1_565
C25 O11 Pb3 103.9(3) . 3_766
Pb1 O13 Pb2 114.26(15) . 5_777
Pb1 O13 Pb2 105.30(13) . .
Pb2 O13 Pb2 103.68(13) 5_777 .
Pb1 O13 Pb3 113.92(14) . .
Pb2 O13 Pb3 106.99(13) 5_777 .
Pb2 O13 Pb3 112.32(14) . .
O1 C1 O2 123.0(5) . .
O1 C1 C2 121.1(5) . .
O2 C1 C2 115.9(5) . .
C4 O3 C8 118.7(5) . .
C7 C2 C3 120.3(4) . .
C7 C2 C1 119.1(4) . .
C3 C2 C1 120.7(4) . .
C2 C3 C4 119.6(4) . .
O3 C4 C5 116.5(4) . .
O3 C4 C3 122.9(4) . .
C5 C4 C3 120.6(4) . .
C4 C5 C6 119.2(4) . .
C4 C5 C13 121.0(4) . .
C6 C5 C13 119.8(4) . .
C5 C6 C7 120.5(4) . .
C2 C7 C6 119.6(4) . .
C4F O3F C8F 120.6(9) . .
O3F C4F C3F 123.7(6) . .
O5 C9 O4 122.5(5) . .
O5 C9 C10 120.3(5) . .
O4 C9 C10 117.1(5) . .
C12 O6 C16 119.5(6) . .
C15 C10 C11 119.7(4) . .
C15 C10 C9 119.2(4) . .
C11 C10 C9 121.2(4) . .
C12 C11 C10 119.7(4) . .
O6 C12 C11 123.6(4) . .
O6 C12 C13 115.9(4) . .
C11 C12 C13 120.4(4) . .
C14 C13 C12 119.5(4) . .
C14 C13 C5 121.1(4) . .
C12 C13 C5 119.4(4) . .
C13 C14 C15 120.5(4) . .
C10 C15 C14 120.1(4) . .
C12F O6F C16F 120.1(8) . .
O6F C12F C11F 123.2(5) . .
O8 C17 O7 121.6(5) . .
O8 C17 C18 119.4(5) . .
O7 C17 C18 118.9(5) . .
C20 O9 C24 118.9(6) . .
C23 C18 C19 120.4(4) . .
C23 C18 C17 122.1(4) . .
C19 C18 C17 117.5(4) . .
C18 C19 C20 119.8(4) . .
O9 C20 C21 117.5(5) . .
O9 C20 C19 122.1(5) . .
C21 C20 C19 120.4(4) . .
C20 C21 C22 119.3(4) . .
C20 C21 C29 122.6(4) . .
C22 C21 C29 117.9(4) . .
C23 C22 C21 120.4(4) . .
C18 C23 C22 119.7(4) . .
C20F O9F C24F 120.0(6) . .
O9F C20F C19F 125.9(5) . .
O10 C25 O11 122.4(5) . .
O10 C25 C26 120.4(5) . .
O11 C25 C26 117.0(5) . .
C28 O12 C32 120.1(6) . .
C31 C26 C27 119.7(4) . .
C31 C26 C25 120.6(4) . .
C27 C26 C25 119.7(4) . .
C28 C27 C26 120.5(4) . .
O12 C28 C27 124.5(5) . .
O12 C28 C29 115.9(4) . .
C27 C28 C29 119.6(4) . .
C30 C29 C28 119.7(4) . .
C30 C29 C21 123.0(4) . .
C28 C29 C21 117.2(4) . .
C29 C30 C31 120.7(4) . .
C26 C31 C30 119.7(4) . .
C28F O12F C32F 119.5(7) . .
O12F C28F C27F 122.3(5) . .
O14 C33 C34 118.6(12) . .
O14F C33F C34F 107.8(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O13 2.256(3) .
Pb1 O10 2.524(4) 1_545
Pb1 O7 2.526(4) .
Pb1 O8 2.610(4) .
Pb1 O4 2.656(4) 8_755
Pb1 O1 2.690(4) .
Pb1 Pb2 3.6302(3) .
Pb2 O13 2.294(3) 5_777
Pb2 O13 2.310(3) .
Pb2 O4 2.522(4) 4_577
Pb2 O1 2.617(4) .
Pb2 Pb2 3.6206(4) 5_777
Pb3 O13 2.348(3) .
Pb3 O2 2.422(4) 5_777
Pb3 O11 2.442(4) 3_746
Pb3 O5 2.604(4) 4_577
Pb3 Pb3 3.6983(4) 3_756
O1 C1 1.247(6) .
O2 C1 1.283(7) .
O2 Pb3 2.422(4) 5_777
O4 C9 1.275(7) .
O4 Pb2 2.522(4) 4_477
O4 Pb1 2.656(4) 8_765
O5 C9 1.235(7) .
O5 Pb3 2.604(4) 4_477
O7 C17 1.272(7) .
O8 C17 1.262(6) .
O10 C25 1.250(7) .
O10 Pb1 2.524(4) 1_565
O11 C25 1.271(7) .
O11 Pb3 2.442(4) 3_766
O13 Pb2 2.294(3) 5_777
C1 C2 1.496(6) .
O3 C4 1.367(5) .
O3 C8 1.446(7) .
C2 C7 1.386(5) .
C2 C3 1.387(5) .
C3 C4 1.393(5) .
C4 C5 1.389(5) .
C5 C6 1.389(5) .
C5 C13 1.513(6) .
C6 C7 1.393(5) .
O3F C4F 1.371(7) .
O3F C8F 1.442(9) .
C3F C4F 1.390(6) .
C6F C7F 1.390(6) .
C9 C10 1.494(7) .
O6 C12 1.373(5) .
O6 C16 1.443(7) .
C10 C15 1.388(5) .
C10 C11 1.391(5) .
C11 C12 1.389(5) .
C12 C13 1.396(5) .
C13 C14 1.373(5) .
C14 C15 1.390(5) .
O6F C12F 1.370(6) .
O6F C16F 1.458(9) .
C11F C12F 1.390(6) .
C14F C15F 1.389(6) .
C17 C18 1.491(7) .
O9 C20 1.371(6) .
O9 C24 1.453(8) .
C18 C23 1.385(5) .
C18 C19 1.389(5) .
C19 C20 1.391(5) .
C20 C21 1.388(5) .
C21 C22 1.396(5) .
C21 C29 1.509(6) .
C22 C23 1.391(5) .
O9F C20F 1.377(6) .
O9F C24F 1.443(8) .
C19F C20F 1.384(5) .
C22F C23F 1.387(6) .
C25 C26 1.501(7) .
O12 C28 1.382(6) .
O12 C32 1.443(8) .
C26 C31 1.390(6) .
C26 C27 1.395(5) .
C27 C28 1.386(5) .
C28 C29 1.398(5) .
C29 C30 1.383(5) .
C30 C31 1.392(6) .
O12F C28F 1.370(6) .
O12F C32F 1.454(9) .
C27F C28F 1.394(5) .
C30F C31F 1.388(6) .
O14 C33 1.465(13) .
C33 C34 1.481(13) .
O14F C33F 1.398(15) .
C33F C34F 1.571(16) .
