#------------------------------------------------------------------------------
#$Date: 2016-03-24 13:58:10 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179647 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/00/4510088.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_4510088
loop_
_publ_author_name
'Santra, Atanu'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Solvent-Induced Structural Diversity of Partially Fluorinated, Stable
 Pb(II) Metal--Organic Frameworks and Their Luminescence Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1476
_journal_paper_doi               10.1021/cg500030k
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C78 H24 F24 O21 Pb6'
_chemical_formula_sum            'C78 H24 F24 O21 Pb6'
_chemical_formula_weight         2996.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 120.920(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   44.582(5)
_cell_length_b                   14.441(5)
_cell_length_c                   29.792(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.52
_cell_volume                     16455(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58097
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    12.360
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5509
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             10944
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.398
_refine_diff_density_min         -2.513
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         15307
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+22.7605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                11397
_reflns_number_total             15307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500030k_si_002.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               4510088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pb1 Pb 0.889961(10) 0.12835(2) 0.654939(13) 0.01218(9) Uani 1 1 d .
Pb2 Pb 0.946423(10) 0.24909(2) 0.608434(13) 0.01377(9) Uani 1 1 d .
Pb3 Pb 0.873268(10) 0.36329(2) 0.603340(13) 0.01157(9) Uani 1 1 d .
Pb4 Pb 0.804321(10) 0.17447(2) 0.521222(14) 0.01571(10) Uani 1 1 d .
Pb5 Pb 0.815212(11) 0.24530(2) 0.647622(15) 0.02007(10) Uani 1 1 d .
Pb6 Pb 0.953837(10) 0.31533(2) 0.737848(13) 0.01539(10) Uani 1 1 d .
F1 F 0.9580(3) 0.7189(5) 0.5246(4) 0.098(4) Uani 1 1 d .
F2 F 0.9154(3) 0.7509(6) 0.5278(4) 0.093(3) Uani 1 1 d .
F3 F 0.9593(2) 0.8407(4) 0.5618(3) 0.054(2) Uani 1 1 d .
F4 F 0.9364(2) 0.7790(5) 0.6801(3) 0.068(3) Uani 1 1 d .
F5 F 0.9124(2) 0.8497(6) 0.6061(4) 0.075(3) Uani 1 1 d .
F6 F 0.9187(2) 0.9198(5) 0.6751(4) 0.071(3) Uani 1 1 d .
F7 F 0.8917(3) 0.5692(5) 0.4675(4) 0.086(3) Uani 1 1 d .
F8 F 0.8599(3) 0.5873(6) 0.3860(4) 0.094(4) Uani 1 1 d .
F9 F 0.9137(2) 0.5582(5) 0.4177(3) 0.064(2) Uani 1 1 d .
F10 F 0.9641(6) 0.4064(16) 0.3672(9) 0.270(10) Uiso 1 1 d .
F11 F 0.9471(4) 0.4074(15) 0.4185(5) 0.209(9) Uani 1 1 d .
F12 F 0.9300(6) 0.2766(13) 0.3565(7) 0.234(9) Uani 1 1 d .
F13 F 0.7906(2) -0.1287(6) 0.4039(3) 0.076(3) Uani 1 1 d .
F14 F 0.8034(2) -0.1096(7) 0.3439(3) 0.089(3) Uani 1 1 d .
F15 F 0.8233(2) -0.2284(5) 0.3935(4) 0.070(3) Uani 1 1 d .
F16 F 0.8392(3) 0.0536(6) 0.3369(4) 0.093(4) Uani 1 1 d .
F17 F 0.8912(4) 0.0803(5) 0.3588(4) 0.102(4) Uani 1 1 d .
F18 F 0.8530(3) 0.0583(5) 0.2786(3) 0.107(4) Uani 1 1 d .
F19 F 0.8755(4) -0.2252(6) 0.7248(3) 0.145(6) Uani 1 1 d .
F20 F 0.8652(2) -0.3353(5) 0.6712(3) 0.070(3) Uani 1 1 d .
F21 F 0.8302(4) -0.3138(7) 0.7013(4) 0.149(6) Uani 1 1 d .
F22 F 0.8596(3) -0.2714(6) 0.5685(4) 0.089(3) Uani 1 1 d .
F23 F 0.8174(3) -0.2656(6) 0.4920(4) 0.108(4) Uani 1 1 d .
F24 F 0.8536(3) -0.3763(5) 0.5138(5) 0.094(4) Uani 1 1 d .
O1 O 0.9791(2) 0.3910(4) 0.6734(3) 0.0294(18) Uani 1 1 d .
O2 O 0.9348(2) 0.4201(4) 0.5936(3) 0.0274(17) Uani 1 1 d .
O3 O 0.95175(19) 0.1495(4) 0.7581(3) 0.0206(16) Uani 1 1 d .
O4 O 0.99179(18) 0.1802(4) 0.6954(2) 0.0180(15) Uani 1 1 d .
O5 O 0.8359(2) 0.1966(5) 0.4731(3) 0.0303(19) Uani 1 1 d .
O6 O 0.88082(19) 0.2725(4) 0.5367(2) 0.0190(16) Uani 1 1 d .
O7 O 0.90541(19) 0.4412(4) 0.6985(2) 0.0202(16) Uani 1 1 d .
O8 O 0.84921(19) 0.4083(4) 0.6625(3) 0.0199(16) Uani 1 1 d .
O9 O 0.90947(18) 0.0879(4) 0.5905(3) 0.0156(15) Uani 1 1 d .
O10 O 0.85459(18) 0.0482(4) 0.5621(2) 0.0157(15) Uani 1 1 d .
O11 O 0.88030(19) -0.2303(4) 0.2194(2) 0.0215(17) Uani 1 1 d .
O12 O 0.9241(2) -0.3031(4) 0.2871(3) 0.0265(18) Uani 1 1 d .
O13 O 0.7856(2) 0.1022(4) 0.5857(3) 0.0278(18) Uani 1 1 d .
O14 O 0.8312(2) 0.0798(4) 0.6656(3) 0.0292(19) Uani 1 1 d .
O15 O 0.77312(19) -0.6827(4) 0.5511(3) 0.0254(17) Uani 1 1 d .
O16 O 0.80232(18) 0.3402(4) 0.5096(3) 0.0212(16) Uani 1 1 d .
O17 O 0.84424(17) 0.2281(4) 0.6042(2) 0.0122(14) Uani 1 1 d .
O18 O 0.91796(17) 0.2630(4) 0.6531(2) 0.0124(14) Uani 1 1 d .
O19 O 1.0121 0.3279 0.6164 0.219(10) Uiso 1 1 d .
O20 O 0.7173(6) 0.4024(13) 0.5993(8) 0.186(8) Uiso 1 1 d D
C1 C 0.9611(3) 0.4471(6) 0.6358(4) 0.022(2) Uani 1 1 d .
C2 C 0.9713(3) 0.5462(6) 0.6423(4) 0.022(2) Uani 1 1 d .
C3 C 0.9976(3) 0.5801(6) 0.6906(4) 0.030(3) Uani 1 1 d .
H3 H 1.0099 0.5394 0.7183 0.036 Uiso 1 1 calc R
C4 C 1.0054(3) 0.6741(6) 0.6976(4) 0.031(3) Uani 1 1 d .
H4 H 1.0226 0.6955 0.7303 0.037 Uiso 1 1 calc R
C5 C 0.9880(3) 0.7376(6) 0.6561(4) 0.021(2) Uani 1 1 d .
C6 C 0.9638(3) 0.7019(6) 0.6064(4) 0.029(3) Uani 1 1 d .
C7 C 0.9549(3) 0.6071(6) 0.6007(4) 0.028(3) Uani 1 1 d .
H9 H 0.9375 0.5851 0.5683 0.033 Uiso 1 1 calc R
C8 C 0.9505(4) 0.7571(7) 0.5595(5) 0.042(3) Uani 1 1 d .
C9 C 0.9948(3) 0.8384(6) 0.6689(4) 0.022(2) Uani 1 1 d .
C10 C 0.9704(3) 0.8969(6) 0.6704(4) 0.024(2) Uani 1 1 d .
C11 C 0.9772(3) 0.9893(6) 0.6814(4) 0.023(2) Uani 1 1 d .
H14 H 0.9596 1.0282 0.6783 0.028 Uiso 1 1 calc R
C12 C 1.0099(3) 1.0255(6) 0.6970(4) 0.021(2) Uani 1 1 d .
C13 C 1.0351(3) 0.9676(6) 0.6976(4) 0.026(3) Uani 1 1 d .
H12 H 1.0572 0.9905 0.7077 0.031 Uiso 1 1 calc R
C14 C 1.0272(3) 0.8771(6) 0.6834(4) 0.032(3) Uani 1 1 d .
H11 H 1.0441 0.8396 0.6833 0.039 Uiso 1 1 calc R
C15 C 0.9366(4) 0.8610(8) 0.6606(6) 0.053(4) Uani 1 1 d .
C16 C 1.0169(3) 0.1248(6) 0.7121(4) 0.017(2) Uani 1 1 d .
C17 C 0.8609(3) 0.2510(6) 0.4895(4) 0.017(2) Uani 1 1 d .
C18 C 0.8666(3) 0.2950(6) 0.4487(4) 0.025(3) Uani 1 1 d .
C19 C 0.8786(4) 0.3870(8) 0.4557(5) 0.054(4) Uani 1 1 d .
H19 H 0.8857 0.4168 0.4873 0.065 Uiso 1 1 calc R
C20 C 0.8799(4) 0.4332(8) 0.4168(5) 0.048(4) Uani 1 1 d .
C21 C 0.8881(5) 0.5329(10) 0.4239(6) 0.070(5) Uani 1 1 d .
C22 C 0.8730(3) 0.3879(7) 0.3717(4) 0.030(3) Uani 1 1 d .
C23 C 0.8610(4) 0.2975(7) 0.3650(4) 0.037(3) Uani 1 1 d .
H22 H 0.8554 0.2664 0.3343 0.045 Uiso 1 1 calc R
C24 C 0.8570(3) 0.2523(7) 0.4020(4) 0.037(3) Uani 1 1 d .
H23 H 0.8478 0.1927 0.3956 0.044 Uiso 1 1 calc R
C25 C 0.8749(3) 0.4345(6) 0.3284(4) 0.026(3) Uani 1 1 d .
C26 C 0.8461(4) 0.4797(9) 0.2885(5) 0.050(4) Uani 1 1 d .
H29 H 0.8258 0.4833 0.2900 0.060 Uiso 1 1 calc R
C27 C 0.8465(3) 0.5190(7) 0.2472(4) 0.035(3) Uani 1 1 d .
H28 H 0.8266 0.5480 0.2208 0.042 Uiso 1 1 calc R
C28 C 0.8768(3) 0.5156(6) 0.2444(4) 0.021(2) Uani 1 1 d .
C29 C 0.9055(3) 0.4712(7) 0.2837(4) 0.034(3) Uani 1 1 d .
H26 H 0.9257 0.4672 0.2818 0.041 Uiso 1 1 calc R
C30 C 0.9053(4) 0.4321(8) 0.3262(5) 0.041(3) Uani 1 1 d .
C31 C 0.9317 0.3733 0.3614 0.136(9) Uiso 1 1 d .
C32 C 0.8771(3) 0.4419(6) 0.6988(4) 0.0142(19) Uiso 1 1 d .
C33 C 0.8815(3) 0.0502(6) 0.5570(4) 0.015(2) Uani 1 1 d .
C34 C 0.8793(3) 0.0071(6) 0.5108(4) 0.017(2) Uani 1 1 d .
C35 C 0.9085(3) 0.0138(6) 0.5039(4) 0.028(3) Uani 1 1 d .
H32 H 0.9286 0.0444 0.5286 0.034 Uiso 1 1 calc R
C36 C 0.9069(3) -0.0255(8) 0.4602(5) 0.034(3) Uani 1 1 d .
H33 H 0.9260 -0.0208 0.4557 0.041 Uiso 1 1 calc R
C37 C 0.8768(3) -0.0720(7) 0.4230(4) 0.030(3) Uani 1 1 d .
C38 C 0.8481(3) -0.0811(7) 0.4311(4) 0.030(3) Uani 1 1 d .
C39 C 0.8163(4) -0.1382(10) 0.3932(5) 0.052(4) Uani 1 1 d .
C40 C 0.8780(3) -0.1195(7) 0.3785(4) 0.031(3) Uani 1 1 d .
C41 C 0.8502(3) -0.0413(7) 0.4743(4) 0.028(3) Uani 1 1 d .
H36 H 0.8313 -0.0471 0.4793 0.034 Uiso 1 1 calc R
C42 C 0.8728(4) -0.0714(6) 0.3340(4) 0.036(3) Uani 1 1 d .
C43 C 0.8886(3) -0.2111(7) 0.3849(4) 0.030(3) Uani 1 1 d .
H43 H 0.8917 -0.2438 0.4139 0.037 Uiso 1 1 calc R
C44 C 0.8945(3) -0.2554(6) 0.3483(4) 0.027(3) Uani 1 1 d .
H42 H 0.9024 -0.3163 0.3535 0.033 Uiso 1 1 calc R
C45 C 0.8885(3) -0.2066(7) 0.3037(4) 0.023(2) Uiso 1 1 d .
C46 C 0.8769(3) -0.1174(7) 0.2967(4) 0.033(3) Uani 1 1 d .
H40 H 0.8715 -0.0866 0.2660 0.040 Uiso 1 1 calc R
C47 C 0.8635(6) 0.0302(9) 0.3266(6) 0.073(6) Uani 1 1 d .
C48 C 0.8987(4) -0.2506(7) 0.2680(4) 0.031(3) Uani 1 1 d .
C49 C 0.8076(3) 0.0477(7) 0.6211(5) 0.028(3) Uani 1 1 d .
C50 C 0.8066(3) -0.0514(7) 0.6109(4) 0.029(3) Uani 1 1 d .
C51 C 0.8272(4) -0.1132(7) 0.6491(5) 0.042(3) Uani 1 1 d .
H47 H 0.8418 -0.0910 0.6829 0.051 Uiso 1 1 calc R
C52 C 0.7858(4) -0.0854(8) 0.5602(5) 0.045(3) Uani 1 1 d .
H51 H 0.7715 -0.0453 0.5330 0.054 Uiso 1 1 calc R
C53 C 0.7866(4) -0.1778(7) 0.5503(5) 0.046(4) Uani 1 1 d .
H50 H 0.7736 -0.1982 0.5159 0.055 Uiso 1 1 calc R
C54 C 0.8054(3) -0.2414(7) 0.5885(4) 0.029(3) Uani 1 1 d .
C55 C 0.8276(4) -0.2068(7) 0.6403(5) 0.041(3) Uani 1 1 d .
C56 C 0.8507(6) -0.2694(10) 0.6840(6) 0.084(7) Uani 1 1 d .
C57 C 0.8020(3) -0.3416(7) 0.5753(4) 0.031(3) Uani 1 1 d .
C58 C 0.8150(3) -0.3794(7) 0.5460(5) 0.033(3) Uani 1 1 d .
C59 C 0.8360(4) -0.3231(8) 0.5292(7) 0.058(4) Uani 1 1 d .
C60 C 0.8087(3) -0.4725(6) 0.5299(4) 0.029(3) Uani 1 1 d .
H54 H 0.8168 -0.4965 0.5090 0.035 Uiso 1 1 calc R
C61 C 0.7904(3) -0.5279(6) 0.5457(4) 0.019(2) Uani 1 1 d .
C62 C 0.7768(3) -0.4925(6) 0.5738(4) 0.028(3) Uani 1 1 d .
H56 H 0.7641 -0.5299 0.5835 0.033 Uiso 1 1 calc R
C63 C 0.7824(3) -0.3980(6) 0.5883(5) 0.034(3) Uani 1 1 d .
H60 H 0.7728 -0.3732 0.6069 0.041 Uiso 1 1 calc R
C64 C 0.7876(3) -0.6309(6) 0.5344(4) 0.026(3) Uani 1 1 d .
C75 C 0.7472(6) 0.3080(15) 0.6666(9) 0.111(7) Uiso 1 1 d D
C76 C 0.7731(8) 0.313(2) 0.7222(11) 0.190(13) Uiso 1 1 d D
C79 C 0.7400(8) 0.408(2) 0.6576(10) 0.176(12) Uiso 1 1 d D
C91 C 1.0148(6) 0.1566(13) 0.5900(8) 0.098(6) Uiso 1 1 d D
C92 C 1.0109(7) 0.0588(15) 0.5732(9) 0.153(10) Uiso 1 1 d D
C93 C 1.0032 0.2097 0.5518 0.236(17) Uiso 1 1 d D
C94 C 0.9852 0.1908 0.4966 0.211(14) Uiso 1 1 d .
C95 C 0.9837 0.0920 0.4820 0.191(13) Uiso 1 1 d .
C96 C 1.0009(5) 0.3142(9) 0.5570(7) 0.072(5) Uiso 1 1 d D
C97 C 0.9997(8) 0.0141(19) 0.5240(9) 0.155(11) Uiso 1 1 d D
C98 C 0.7371 0.2231 0.6365 0.147(9) Uiso 1 1 d D
C11B C 0.7443 0.1279 0.6526 0.185(13) Uiso 1 1 d D
OW1 O 0.9594(15) 0.473(2) 0.5107(15) 0.68(5) Uani 1 1 d .
C12B C 0.7741(7) 0.143(2) 0.7057(8) 0.193(13) Uiso 1 1 d D
C13B C 0.7896 0.2211 0.7423 0.29(2) Uiso 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'
F F 0.0171 0.0103 '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
O17 Pb1 O18 76.6(2) . .
O17 Pb1 O9 100.3(2) . .
O18 Pb1 O9 77.26(19) . .
O17 Pb1 O11 73.0(2) . 6_556
O18 Pb1 O11 80.8(2) . 6_556
O9 Pb1 O11 157.99(19) . 6_556
O17 Pb1 O10 74.81(19) . .
O18 Pb1 O10 112.36(19) . .
O9 Pb1 O10 50.4(2) . .
O11 Pb1 O10 141.0(2) 6_556 .
O17 Pb1 Pb3 39.04(15) . .
O18 Pb1 Pb3 37.52(15) . .
O9 Pb1 Pb3 88.30(13) . .
O11 Pb1 Pb3 73.23(13) 6_556 .
O10 Pb1 Pb3 94.80(13) . .
O17 Pb1 Pb5 36.82(13) . .
O18 Pb1 Pb5 95.53(15) . .
O9 Pb1 Pb5 135.82(15) . .
O11 Pb1 Pb5 45.13(16) 6_556 .
O10 Pb1 Pb5 96.03(13) . .
Pb3 Pb1 Pb5 63.911(13) . .
O18 Pb2 O2 83.7(2) . .
O18 Pb2 O4 80.1(2) . .
O2 Pb2 O4 123.4(2) . .
O18 Pb2 O6 75.0(2) . .
O2 Pb2 O6 71.7(2) . .
O4 Pb2 O6 149.2(2) . .
O18 Pb2 O1 76.6(2) . .
O2 Pb2 O1 50.4(2) . .
O4 Pb2 O1 73.1(2) . .
O6 Pb2 O1 117.2(2) . .
O18 Pb2 O9 74.25(19) . .
O2 Pb2 O9 138.7(2) . .
O4 Pb2 O9 87.1(2) . .
O6 Pb2 O9 69.0(2) . .
O1 Pb2 O9 147.10(19) . .
O18 Pb2 Pb3 38.25(15) . .
O2 Pb2 Pb3 56.00(17) . .
O4 Pb2 Pb3 117.05(14) . .
O6 Pb2 Pb3 45.11(12) . .
O1 Pb2 Pb3 79.83(17) . .
O9 Pb2 Pb3 86.55(13) . .
O18 Pb3 O17 76.6(2) . .
O18 Pb3 O6 76.1(2) . .
O17 Pb3 O6 82.85(19) . .
O18 Pb3 O8 104.3(2) . .
O17 Pb3 O8 77.05(19) . .
O6 Pb3 O8 159.1(2) . .
O18 Pb3 O7 76.4(2) . .
O17 Pb3 O7 109.55(19) . .
O6 Pb3 O7 146.1(2) . .
O8 Pb3 O7 49.7(2) . .
O18 Pb3 Pb2 37.95(13) . .
O17 Pb3 Pb2 96.42(15) . .
O6 Pb3 Pb2 46.66(16) . .
O8 Pb3 Pb2 140.97(16) . .
O7 Pb3 Pb2 99.67(15) . .
O18 Pb3 Pb1 38.28(15) . .
O17 Pb3 Pb1 38.31(16) . .
O6 Pb3 Pb1 76.64(14) . .
O8 Pb3 Pb1 90.73(13) . .
O7 Pb3 Pb1 93.56(13) . .
Pb2 Pb3 Pb1 64.505(13) . .
O17 Pb4 O16 76.9(2) . .
O17 Pb4 O5 102.8(2) . .
O16 Pb4 O5 77.3(2) . .
O17 Pb4 O10 74.66(19) . .
O16 Pb4 O10 135.1(2) . .
O5 Pb4 O10 76.0(2) . .
O17 Pb4 O13 73.4(2) . .
O16 Pb4 O13 119.3(2) . .
O5 Pb4 O13 160.4(2) . .
O10 Pb4 O13 84.46(19) . .
O17 Pb4 Pb5 35.93(14) . .
O16 Pb4 Pb5 81.19(16) . .
O5 Pb4 Pb5 137.35(17) . .
O10 Pb4 Pb5 94.90(12) . .
O13 Pb4 Pb5 45.49(16) . .
O17 Pb5 O14 80.4(2) . .
O17 Pb5 O11 74.6(2) . 6_556
O14 Pb5 O11 70.3(2) . 6_556
O17 Pb5 O13 75.0(2) . .
O14 Pb5 O13 51.5(2) . .
O11 Pb5 O13 117.4(2) 6_556 .
O17 Pb5 O15 73.9(2) . 1_565
O14 Pb5 O15 124.5(2) . 1_565
O11 Pb5 O15 141.55(19) 6_556 1_565
O13 Pb5 O15 74.5(2) . 1_565
O17 Pb5 O8 75.69(19) . .
O14 Pb5 O8 136.9(2) . .
O11 Pb5 O8 69.0(2) 6_556 .
O13 Pb5 O8 146.50(19) . .
O15 Pb5 O8 82.2(2) 1_565 .
O17 Pb5 Pb1 37.75(15) . .
O14 Pb5 Pb1 52.15(17) . .
O11 Pb5 Pb1 46.12(13) 6_556 .
O13 Pb5 Pb1 77.93(15) . .
O15 Pb5 Pb1 110.83(14) 1_565 .
O8 Pb5 Pb1 88.58(14) . .
O17 Pb5 Pb4 36.88(16) . .
O14 Pb5 Pb4 79.97(16) . .
O11 Pb5 Pb4 108.97(13) 6_556 .
O13 Pb5 Pb4 46.32(14) . .
O15 Pb5 Pb4 50.64(14) 1_565 .
O8 Pb5 Pb4 100.21(12) . .
Pb1 Pb5 Pb4 64.435(11) . .
O18 Pb6 O12 110.4(2) . 6_556
O18 Pb6 O3 81.9(2) . .
O12 Pb6 O3 71.6(2) 6_556 .
O18 Pb6 O7 77.7(2) . .
O12 Pb6 O7 74.9(2) 6_556 .
O3 Pb6 O7 131.2(2) . .
C1 O1 Pb2 89.3(6) . .
C1 O2 Pb2 97.2(6) . .
C16 O3 Pb6 106.1(6) 2_756 .
C16 O4 Pb2 137.6(6) . .
C17 O5 Pb4 120.9(5) . .
C17 O6 Pb3 134.5(6) . .
C17 O6 Pb2 137.3(6) . .
Pb3 O6 Pb2 88.2(2) . .
C32 O7 Pb6 127.1(5) . .
C32 O7 Pb3 91.0(6) . .
Pb6 O7 Pb3 92.99(18) . .
C32 O8 Pb3 96.3(5) . .
C32 O8 Pb5 134.6(6) . .
Pb3 O8 Pb5 93.65(18) . .
C33 O9 Pb1 96.6(5) . .
C33 O9 Pb2 141.0(6) . .
Pb1 O9 Pb2 93.57(18) . .
C33 O10 Pb1 91.3(6) . .
C33 O10 Pb4 123.4(5) . .
Pb1 O10 Pb4 95.05(18) . .
C48 O11 Pb5 135.4(7) . 6
C48 O11 Pb1 135.0(7) . 6
Pb5 O11 Pb1 88.7(2) 6 6
C48 O12 Pb6 114.9(6) . 6
C49 O13 Pb5 90.5(7) . .
C49 O13 Pb4 116.5(6) . .
Pb5 O13 Pb4 88.19(19) . .
C49 O14 Pb5 97.7(6) . .
C64 O15 Pb5 115.9(7) . 1_545
C64 O16 Pb4 103.5(5) 1_565 .
Pb5 O17 Pb1 105.4(2) . .
Pb5 O17 Pb4 107.2(3) . .
Pb1 O17 Pb4 115.1(2) . .
Pb5 O17 Pb3 113.3(2) . .
Pb1 O17 Pb3 102.7(3) . .
Pb4 O17 Pb3 113.0(2) . .
Pb2 O18 Pb3 103.8(2) . .
Pb2 O18 Pb6 112.8(3) . .
Pb3 O18 Pb6 112.6(2) . .
Pb2 O18 Pb1 114.0(2) . .
Pb3 O18 Pb1 104.2(2) . .
Pb6 O18 Pb1 109.1(2) . .
O2 C1 O1 121.4(9) . .
O2 C1 C2 119.5(9) . .
O1 C1 C2 119.1(10) . .
C7 C2 C3 118.6(9) . .
C7 C2 C1 120.7(10) . .
C3 C2 C1 120.7(9) . .
C4 C3 C2 120.6(10) . .
C3 C4 C5 121.4(10) . .
C6 C5 C4 117.6(8) . .
C6 C5 C9 124.8(9) . .
C4 C5 C9 117.5(9) . .
C5 C6 C7 119.9(9) . .
C5 C6 C8 121.9(9) . .
C7 C6 C8 117.9(10) . .
C2 C7 C6 121.4(10) . .
F3 C8 F2 108.5(11) . .
F3 C8 F1 103.8(10) . .
F2 C8 F1 95.2(11) . .
F3 C8 C6 120.8(11) . .
F2 C8 C6 113.1(10) . .
F1 C8 C6 112.0(10) . .
C14 C9 C10 116.6(9) . .
C14 C9 C5 120.9(9) . .
C10 C9 C5 122.4(9) . .
C11 C10 C9 121.0(10) . .
C11 C10 C15 117.9(10) . .
C9 C10 C15 121.1(9) . .
C10 C11 C12 120.9(10) . .
C11 C12 C13 118.7(9) . .
C11 C12 C16 119.0(9) . 1_565
C13 C12 C16 122.3(9) . 1_565
C14 C13 C12 119.7(11) . .
C13 C14 C9 122.8(10) . .
F4 C15 F6 106.1(11) . .
F4 C15 F5 103.2(11) . .
F6 C15 F5 102.0(12) . .
F4 C15 C10 117.7(12) . .
F6 C15 C10 114.8(10) . .
F5 C15 C10 111.4(11) . .
O4 C16 O3 122.7(9) . 2_756
O4 C16 C12 119.4(9) . 1_545
O3 C16 C12 117.9(9) 2_756 1_545
O5 C17 O6 124.9(8) . .
O5 C17 C18 116.1(8) . .
O6 C17 C18 118.9(9) . .
C24 C18 C19 118.1(9) . .
C24 C18 C17 122.2(9) . .
C19 C18 C17 119.3(8) . .
C20 C19 C18 121.1(10) . .
C19 C20 C22 120.6(10) . .
C19 C20 C21 118.2(11) . .
C22 C20 C21 121.2(10) . .
F9 C21 F7 110.8(14) . .
F9 C21 F8 102.3(11) . .
F7 C21 F8 99.9(13) . .
F9 C21 C20 115.1(14) . .
F7 C21 C20 114.9(10) . .
F8 C21 C20 112.0(15) . .
C20 C22 C23 117.6(9) . .
C20 C22 C25 122.9(9) . .
C23 C22 C25 119.3(9) . .
C24 C23 C22 122.2(9) . .
C23 C24 C18 119.9(10) . .
C26 C25 C30 118.0(9) . .
C26 C25 C22 120.7(10) . .
C30 C25 C22 121.3(10) . .
C27 C26 C25 122.1(11) . .
C26 C27 C28 120.1(12) . .
C29 C28 C27 118.4(9) . .
C29 C28 C32 121.6(9) . 6_565
C27 C28 C32 120.0(10) . 6_565
C28 C29 C30 121.6(11) . .
C25 C30 C31 116.8(8) . .
C25 C30 C29 119.7(11) . .
C31 C30 C29 122.1(10) . .
C30 C31 F12 123.2(10) . .
C30 C31 F10 107.3(10) . .
F12 C31 F10 110.0(12) . .
C30 C31 F11 110.9(8) . .
F12 C31 F11 113.6(10) . .
F10 C31 F11 85.0(10) . .
O8 C32 O7 122.9(8) . .
O8 C32 C28 118.2(8) . 6_566
O7 C32 C28 118.9(9) . 6_566
O9 C33 O10 121.6(8) . .
O9 C33 C34 119.4(8) . .
O10 C33 C34 119.1(9) . .
C41 C34 C35 118.8(9) . .
C41 C34 C33 122.3(9) . .
C35 C34 C33 118.9(9) . .
C36 C35 C34 119.9(11) . .
C35 C36 C37 120.4(10) . .
C36 C37 C38 119.3(9) . .
C36 C37 C40 117.4(10) . .
C38 C37 C40 123.0(11) . .
C41 C38 C37 119.3(11) . .
C41 C38 C39 120.8(10) . .
C37 C38 C39 119.8(9) . .
F14 C39 F15 106.0(10) . .
F14 C39 F13 106.9(13) . .
F15 C39 F13 108.7(11) . .
F14 C39 C38 111.2(11) . .
F15 C39 C38 113.4(12) . .
F13 C39 C38 110.5(9) . .
C43 C40 C42 118.8(9) . .
C43 C40 C37 118.3(9) . .
C42 C40 C37 122.5(9) . .
C38 C41 C34 122.3(10) . .
C46 C42 C40 119.6(9) . .
C46 C42 C47 119.2(9) . .
C40 C42 C47 121.1(9) . .
C40 C43 C44 121.0(9) . .
C45 C44 C43 119.1(9) . .
C46 C45 C44 119.5(9) . .
C46 C45 C48 121.5(9) . .
C44 C45 C48 118.6(9) . .
C45 C46 C42 121.8(9) . .
F16 C47 F18 107.2(15) . .
F16 C47 F17 105.2(11) . .
F18 C47 F17 107.5(13) . .
F16 C47 C42 114.4(12) . .
F18 C47 C42 112.1(10) . .
F17 C47 C42 110.1(15) . .
O12 C48 O11 124.6(9) . .
O12 C48 C45 118.3(10) . .
O11 C48 C45 117.1(11) . .
O13 C49 O14 120.3(9) . .
O13 C49 C50 120.3(11) . .
O14 C49 C50 119.4(11) . .
C51 C50 C52 117.5(10) . .
C51 C50 C49 122.2(11) . .
C52 C50 C49 120.1(10) . .
C50 C51 C55 123.5(12) . .
C53 C52 C50 119.9(12) . .
C54 C53 C52 123.3(12) . .
C53 C54 C55 116.9(10) . .
C53 C54 C57 119.9(10) . .
C55 C54 C57 123.2(10) . .
C51 C55 C54 118.6(11) . .
C51 C55 C56 120.2(12) . .
C54 C55 C56 121.2(10) . .
F20 C56 F19 108.2(17) . .
F20 C56 F21 106.5(12) . .
F19 C56 F21 106.3(14) . .
F20 C56 C55 114.2(12) . .
F19 C56 C55 113.0(12) . .
F21 C56 C55 108.2(16) . .
C58 C57 C63 118.2(10) . .
C58 C57 C54 122.1(10) . .
C63 C57 C54 119.5(11) . .
C57 C58 C60 121.2(10) . .
C57 C58 C59 122.0(10) . .
C60 C58 C59 116.8(10) . .
F23 C59 F22 105.3(11) . .
F23 C59 F24 107.9(13) . .
F22 C59 F24 106.8(14) . .
F23 C59 C58 113.3(14) . .
F22 C59 C58 110.8(12) . .
F24 C59 C58 112.3(10) . .
C61 C60 C58 118.9(10) . .
C62 C61 C60 121.3(9) . .
C62 C61 C64 119.6(9) . .
C60 C61 C64 119.0(9) . .
C61 C62 C63 119.0(9) . .
C57 C63 C62 121.3(11) . .
O15 C64 O16 123.8(9) . 1_545
O15 C64 C61 120.0(9) . .
O16 C64 C61 116.1(9) 1_545 .
C98 C75 C76 124(2) . .
C98 C75 C79 138(2) . .
C76 C75 C79 97(2) . .
C75 C76 C13B 111(2) . .
C75 C79 O20 96(2) . .
C93 C91 C92 111.0(18) . .
C93 C96 O19 103.8(9) . .
C97 C92 C91 134(2) . .
C91 C93 C94 131.0(9) . .
C91 C93 C96 122.3(11) . .
C94 C93 C96 106.1(6) . .
C93 C94 C95 115.678(6) . .
C94 C95 C97 121.7(8) . .
C94 C95 C97 156.2(10) . 5_756
C97 C95 C97 53.5(13) . 5_756
C92 C97 C97 158(4) . 5_756
C92 C97 C95 106(2) . .
C97 C97 C95 70(2) 5_756 .
C92 C97 C95 124(2) . 5_756
C97 C97 C95 56.6(18) 5_756 5_756
C95 C97 C95 126.5(13) . 5_756
C11B C98 C75 131.2(9) . .
C98 C11B C12B 98.2(12) . .
C11B C12B C13B 137(2) . .
C12B C13B C76 116.2(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O17 2.313(6) .
Pb1 O18 2.326(6) .
Pb1 O9 2.549(6) .
Pb1 O11 2.625(6) 6_556
Pb1 O10 2.645(6) .
Pb1 Pb3 3.6403(12) .
Pb1 Pb5 3.6412(7) .
Pb2 O18 2.272(5) .
Pb2 O2 2.515(6) .
Pb2 O4 2.532(7) .
Pb2 O6 2.610(7) .
Pb2 O1 2.678(7) .
Pb2 O9 2.741(6) .
Pb2 Pb3 3.5876(7) .
Pb3 O18 2.287(6) .
Pb3 O17 2.350(6) .
Pb3 O6 2.543(6) .
Pb3 O8 2.573(6) .
Pb3 O7 2.680(6) .
Pb4 O17 2.315(6) .
Pb4 O16 2.413(6) .
Pb4 O5 2.492(6) .
Pb4 O10 2.651(6) .
Pb4 O13 2.667(6) .
Pb4 Pb5 3.6856(8) .
Pb5 O17 2.264(5) .
Pb5 O14 2.473(7) .
Pb5 O11 2.581(7) 6_556
Pb5 O13 2.630(7) .
Pb5 O15 2.706(7) 1_565
Pb5 O8 2.710(6) .
Pb6 O18 2.313(6) .
Pb6 O12 2.438(6) 6_556
Pb6 O3 2.483(6) .
Pb6 O7 2.596(7) .
F1 C8 1.361(13) .
F2 C8 1.353(16) .
F3 C8 1.260(12) .
F4 C15 1.322(13) .
F5 C15 1.423(16) .
F6 C15 1.379(15) .
F7 C21 1.332(16) .
F8 C21 1.42(2) .
F9 C21 1.300(17) .
F10 C31 1.44(2) .
F11 C31 1.553(16) .
F12 C31 1.403(18) .
F13 C39 1.347(15) .
F14 C39 1.336(15) .
F15 C39 1.339(15) .
F16 C47 1.315(18) .
F17 C47 1.32(2) .
F18 C47 1.317(15) .
F19 C56 1.316(19) .
F20 C56 1.314(18) .
F21 C56 1.41(2) .
F22 C59 1.330(17) .
F23 C59 1.289(18) .
F24 C59 1.336(15) .
O1 C1 1.277(12) .
O2 C1 1.264(13) .
O3 C16 1.263(12) 2_756
O4 C16 1.251(11) .
O5 C17 1.242(11) .
O6 C17 1.256(11) .
O7 C32 1.266(11) .
O8 C32 1.253(11) .
O9 C33 1.254(12) .
O10 C33 1.283(11) .
O11 C48 1.277(13) .
O11 Pb5 2.581(7) 6
O11 Pb1 2.625(6) 6
O12 C48 1.233(14) .
O12 Pb6 2.438(6) 6
O13 C49 1.277(13) .
O14 C49 1.283(14) .
O15 C64 1.247(12) .
O15 Pb5 2.706(7) 1_545
O16 C64 1.284(12) 1_565
O19 C96 1.583(16) .
O20 C79 1.497(18) .
C1 C2 1.484(12) .
C2 C7 1.384(14) .
C2 C3 1.395(15) .
C3 C4 1.391(13) .
C4 C5 1.409(14) .
C5 C6 1.406(14) .
C5 C9 1.496(12) .
C6 C7 1.413(12) .
C6 C8 1.445(15) .
C9 C14 1.392(15) .
C9 C10 1.399(14) .
C10 C11 1.370(13) .
C10 C15 1.473(18) .
C11 C12 1.386(14) .
C12 C13 1.391(14) .
C12 C16 1.488(13) 1_565
C13 C14 1.364(13) .
C16 O3 1.263(12) 2_756
C16 C12 1.488(13) 1_545
C17 C18 1.504(11) .
C18 C24 1.373(13) .
C18 C19 1.406(14) .
C19 C20 1.364(14) .
C20 C22 1.380(14) .
C20 C21 1.474(17) .
C22 C23 1.387(14) .
C22 C25 1.496(12) .
C23 C24 1.370(13) .
C25 C26 1.386(17) .
C25 C30 1.388(16) .
C26 C27 1.366(14) .
C27 C28 1.393(15) .
C28 C29 1.372(15) .
C28 C32 1.499(12) 6_565
C29 C30 1.394(13) .
C30 C31 1.392(12) .
C32 C28 1.499(12) 6_566
C33 C34 1.467(12) .
C34 C41 1.381(14) .
C34 C35 1.422(14) .
C35 C36 1.387(13) .
C36 C37 1.397(16) .
C37 C38 1.424(15) .
C37 C40 1.519(12) .
C38 C41 1.368(13) .
C38 C39 1.524(17) .
C40 C43 1.384(14) .
C40 C42 1.407(14) .
C42 C46 1.384(12) .
C42 C47 1.509(16) .
C43 C44 1.403(12) .
C44 C45 1.402(13) .
C45 C46 1.364(13) .
C45 C48 1.496(13) .
C49 C50 1.459(13) .
C50 C51 1.364(15) .
C50 C52 1.395(16) .
C51 C55 1.378(14) .
C52 C53 1.371(15) .
C53 C54 1.365(15) .
C54 C55 1.428(16) .
C54 C57 1.486(14) .
C55 C56 1.481(18) .
C57 C58 1.385(15) .
C57 C63 1.386(15) .
C58 C60 1.406(14) .
C58 C59 1.508(16) .
C60 C61 1.389(13) .
C61 C62 1.360(13) .
C61 C64 1.516(12) .
C62 C63 1.415(13) .
C64 O16 1.284(12) 1_545
C75 C98 1.45(2) .
C75 C76 1.456(18) .
C75 C79 1.47(3) .
C76 C13B 1.49(3) .
C91 C93 1.24(2) .
C91 C92 1.479(17) .
C96 C93 1.527(12) .
C92 C97 1.438(13) .
C93 C94 1.4368(2) .
C94 C95 1.4834(5) .
C95 C97 1.56(3) .
C95 C97 1.75(3) 5_756
C97 C97 1.50(4) 5_756
C97 C95 1.75(3) 5_756
C98 C11B 1.4375(5) .
C11B C12B 1.466(18) .
C12B C13B 1.47(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.013 0.451 -0.005 270 229
