#------------------------------------------------------------------------------
#$Date: 2016-03-24 13:58:10 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179647 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/00/4510084.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_4510084
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         'C80 H30 F30 O22 Pb6'
_chemical_formula_sum            'C80 H30 F30 O22 Pb6'
_chemical_formula_weight         3156.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.581(5)
_cell_length_b                   26.347(5)
_cell_length_c                   29.852(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.34
_cell_volume                     9895(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            54048
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    10.292
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.629805
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.843
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1214
_refine_ls_number_reflns         18390
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                15849
_reflns_number_total             18390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500030k_si_002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      P212121
_cod_database_code               4510084
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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 -0.16500(4) 0.990405(15) 0.360137(14) 0.01860(10) Uani 1 1 d .
Pb2 Pb 0.09867(3) 1.068871(16) 0.392184(14) 0.01965(10) Uani 1 1 d .
Pb3 Pb 0.14177(4) 0.926246(16) 0.379054(15) 0.02412(11) Uani 1 1 d .
Pb4 Pb 0.56234(3) 0.936056(15) 0.319548(15) 0.02100(10) Uani 1 1 d .
Pb5 Pb 0.32974(3) 1.027774(15) 0.312948(13) 0.01682(9) Uani 1 1 d .
Pb6 Pb 0.53744(3) 1.034079(16) 0.414918(14) 0.02024(10) Uani 1 1 d .
F1 F 0.0226(9) 1.2425(4) 0.4030(3) 0.072(3) Uani 1 1 d .
F2 F -0.0925(8) 1.2912(3) 0.4353(3) 0.068(3) Uani 1 1 d .
F3 F 0.0526(8) 1.2699(3) 0.4690(3) 0.062(3) Uani 1 1 d .
F4 F 0.1516(7) 1.2622(4) 0.5642(4) 0.074(3) Uani 1 1 d .
F5 F 0.0761(8) 1.1956(3) 0.5435(3) 0.066(3) Uani 1 1 d .
F6 F 0.0734(9) 1.2148(4) 0.6118(3) 0.085(4) Uani 1 1 d .
F7 F -0.0212(13) 0.8586(4) 0.2076(4) 0.128(6) Uani 1 1 d .
F8 F -0.0226(11) 0.8822(4) 0.1387(4) 0.095(4) Uani 1 1 d .
F9 F 0.1326(15) 0.8576(4) 0.1677(4) 0.119(6) Uani 1 1 d .
F10 F -0.1060(8) 0.9863(6) 0.1188(3) 0.102(5) Uani 1 1 d .
F11 F -0.0334(11) 1.0596(5) 0.1019(4) 0.100(4) Uani 1 1 d .
F12 F -0.1089(8) 1.0161(6) 0.0512(3) 0.103(5) Uani 1 1 d .
F13 F 0.1810(7) 0.9299(4) 0.6180(3) 0.072(3) Uani 1 1 d .
F14 F 0.0359(8) 0.9100(4) 0.6510(3) 0.074(3) Uani 1 1 d .
F15 F 0.0969(9) 0.9832(4) 0.6590(3) 0.081(3) Uani 1 1 d .
F16 F 0.0155(8) 1.0790(4) 0.6254(4) 0.085(3) Uani 1 1 d .
F17 F -0.1330(10) 1.1031(4) 0.6037(3) 0.085(4) Uani 1 1 d .
F18 F -0.0776(8) 1.1248(3) 0.6666(3) 0.060(3) Uani 1 1 d .
F19 F 0.5202(18) 0.6940(5) 0.4054(10) 0.32(2) Uani 1 1 d .
F20 F 0.3697(17) 0.6520(4) 0.4206(5) 0.160(8) Uani 1 1 d .
F21 F 0.4879(14) 0.6742(6) 0.4765(9) 0.192(10) Uani 1 1 d .
F22 F 0.359(3) 0.7266(16) 0.5961(13) 0.68(5) Uani 1 1 d D
F23 F 0.4506(17) 0.7406(7) 0.5403(7) 0.226(13) Uani 1 1 d D
F24 F 0.4838 0.6633 0.5681 0.229(12) Uani 1 1 d .
F25 F 0.1451(13) 0.7080(4) 0.2954(5) 0.146(8) Uani 1 1 d .
F26 F 0.137(2) 0.7617(6) 0.3435(11) 0.45(3) Uani 1 1 d .
F27 F 0.2698(19) 0.7062(6) 0.3375(6) 0.178(8) Uani 1 1 d .
F28 F 0.1265(15) 0.7425(5) 0.2118(6) 0.195(11) Uani 1 1 d .
F29 F 0.2094(13) 0.7247(6) 0.1423(5) 0.136(6) Uani 1 1 d .
F30 F 0.0942(9) 0.6755(4) 0.1749(4) 0.087(3) Uani 1 1 d .
O1 O -0.1232(6) 1.0760(3) 0.3831(2) 0.0228(18) Uani 1 1 d .
O2 O -0.2416(6) 1.0465(3) 0.4316(2) 0.0204(18) Uani 1 1 d .
O3 O -0.2384(6) 1.3907(3) 0.6377(3) 0.0242(19) Uani 1 1 d .
O4 O -0.0658(6) 1.4025(3) 0.6392(3) 0.0212(18) Uani 1 1 d .
O5 O 0.0198(6) 0.9809(3) 0.3274(2) 0.029(2) Uani 1 1 d .
O6 O 0.0979(7) 1.0552(3) 0.3114(3) 0.032(2) Uani 1 1 d .
O7 O 0.3070(6) 0.9371(3) -0.0341(3) 0.027(2) Uani 1 1 d .
O8 O 0.1501(6) 0.9688(3) -0.0554(2) 0.0250(18) Uani 1 1 d .
O9 O 0.0129(6) 0.9852(3) 0.4277(3) 0.0250(19) Uani 1 1 d .
O10 O 0.1445(6) 0.9401(3) 0.4601(3) 0.030(2) Uani 1 1 d .
O11 O -0.3315(6) 0.9737(3) 0.7839(2) 0.0226(17) Uani 1 1 d .
O12 O -0.2696(6) 1.0516(3) 0.7858(2) 0.0234(19) Uani 1 1 d .
O13 O 0.3338(7) 0.9092(3) 0.3948(3) 0.029(2) Uani 1 1 d .
O14 O 0.4732(7) 0.8681(3) 0.3679(3) 0.033(2) Uani 1 1 d .
O15 O 0.0499(8) 0.5472(3) 0.5483(3) 0.041(2) Uani 1 1 d .
O16 O 0.1609(7) 0.5587(3) 0.6049(3) 0.035(2) Uani 1 1 d .
O17 O 0.2362(7) 0.9356(3) 0.3022(3) 0.0270(19) Uani 1 1 d .
O18 O 0.3972(7) 0.9419(3) 0.2727(2) 0.0229(18) Uani 1 1 d .
O19 O 0.4579(7) 0.5255(3) 0.2159(2) 0.0232(18) Uani 1 1 d .
O20 O 0.3513(6) 0.5346(3) 0.1575(2) 0.0222(17) Uani 1 1 d .
O21 O 0.2202(6) 1.0044(3) 0.3783(2) 0.0187(17) Uani 1 1 d .
O22 O 0.4461(6) 0.9862(2) 0.3633(2) 0.0164(16) Uani 1 1 d .
C1 C -0.1766(10) 1.0798(4) 0.4199(4) 0.025(3) Uiso 1 1 d .
C2 C -0.1563(11) 1.1235(5) 0.4486(4) 0.034(3) Uani 1 1 d .
C3 C -0.0957(10) 1.1667(5) 0.4334(4) 0.028(3) Uani 1 1 d .
H3 H -0.0670 1.1664 0.4047 0.034 Uiso 1 1 calc R
C4 C -0.0793(11) 1.2078(5) 0.4601(4) 0.032(3) Uani 1 1 d .
C5 C -0.1202(10) 1.2082(5) 0.5044(4) 0.032(3) Uani 1 1 d .
C6 C -0.1804(11) 1.1665(4) 0.5202(4) 0.031(3) Uani 1 1 d .
H6 H -0.2093 1.1668 0.5488 0.037 Uiso 1 1 calc R
C7 C -0.1953(11) 1.1253(5) 0.4922(4) 0.035(3) Uani 1 1 d .
H7 H -0.2330 1.0975 0.5030 0.042 Uiso 1 1 calc R
C8 C -0.0224(12) 1.2521(6) 0.4423(5) 0.043(4) Uani 1 1 d .
C9 C -0.1147(10) 1.2546(4) 0.5351(4) 0.030(3) Uani 1 1 d .
C10 C -0.0301(12) 1.2654(5) 0.5644(4) 0.035(3) Uani 1 1 d .
C11 C -0.0420(10) 1.3075(4) 0.5930(4) 0.027(3) Uani 1 1 d .
H11 H 0.0132 1.3159 0.6124 0.032 Uiso 1 1 calc R
C12 C -0.1316(9) 1.3362(4) 0.5931(4) 0.022(3) Uani 1 1 d .
C13 C -0.2161(11) 1.3249(5) 0.5639(5) 0.036(3) Uani 1 1 d .
H13 H -0.2782 1.3441 0.5641 0.043 Uiso 1 1 calc R
C14 C -0.2045(11) 1.2851(5) 0.5351(5) 0.042(4) Uani 1 1 d .
H14 H -0.2586 1.2781 0.5148 0.050 Uiso 1 1 calc R
C15 C -0.1464(10) 1.3792(4) 0.6256(3) 0.020(3) Uani 1 1 d .
C16 C 0.0665(11) 1.2335(5) 0.5708(5) 0.040(4) Uani 1 1 d .
C17 C 0.0589(11) 1.0119(5) 0.2987(4) 0.037(3) Uani 1 1 d .
C18 C 0.0649(10) 0.9986(5) 0.2518(4) 0.028(3) Uani 1 1 d .
C19 C 0.0421(10) 0.9504(5) 0.2375(4) 0.038(3) Uani 1 1 d .
H19 H 0.0173 0.9264 0.2578 0.045 Uiso 1 1 calc R
C20 C 0.0560(12) 0.9371(6) 0.1920(4) 0.044(4) Uani 1 1 d .
C21 C 0.0940(10) 0.9726(5) 0.1611(4) 0.031(3) Uani 1 1 d .
C22 C 0.1167(11) 1.0216(6) 0.1770(4) 0.043(4) Uani 1 1 d .
H22 H 0.1409 1.0462 0.1571 0.052 Uiso 1 1 calc R
C23 C 0.1040(11) 1.0338(5) 0.2213(4) 0.036(3) Uani 1 1 d .
H23 H 0.1219 1.0662 0.2312 0.043 Uiso 1 1 calc R
C24 C 0.036(2) 0.8835(8) 0.1764(5) 0.082(8) Uani 1 1 d .
C25 C 0.1183(11) 0.9623(6) 0.1119(4) 0.042(4) Uani 1 1 d .
C26 C 0.0544(10) 0.9843(6) 0.0781(4) 0.041(4) Uani 1 1 d .
C27 C 0.0870(11) 0.9812(5) 0.0331(4) 0.039(3) Uani 1 1 d .
H27 H 0.0469 0.9963 0.0105 0.046 Uiso 1 1 calc R
C28 C 0.1793(9) 0.9554(4) 0.0228(3) 0.023(3) Uani 1 1 d .
C29 C 0.2416(11) 0.9345(6) 0.0566(4) 0.037(3) Uani 1 1 d .
H29 H 0.3048 0.9181 0.0495 0.045 Uiso 1 1 calc R
C30 C 0.2096(11) 0.9383(6) 0.1003(4) 0.038(3) Uani 1 1 d .
H30 H 0.2516 0.9240 0.1226 0.045 Uiso 1 1 calc R
C31 C 0.2158(10) 0.9520(5) -0.0244(4) 0.028(3) Uani 1 1 d .
C32 C -0.0495(14) 1.0138(8) 0.0857(6) 0.068(6) Uani 1 1 d .
C33 C 0.0593(9) 0.9657(5) 0.4630(4) 0.028(3) Uani 1 1 d .
C34 C 0.0079(11) 0.9718(5) 0.5082(4) 0.031(3) Uani 1 1 d .
C35 C 0.0642(10) 0.9592(5) 0.5458(4) 0.027(3) Uani 1 1 d .
H35 H 0.1333 0.9471 0.5428 0.033 Uiso 1 1 calc R
C36 C 0.0215(10) 0.9639(6) 0.5879(4) 0.039(3) Uani 1 1 d .
C37 C -0.0811(11) 0.9855(5) 0.5924(4) 0.038(3) Uani 1 1 d .
C38 C -0.1357(12) 0.9993(6) 0.5541(4) 0.042(4) Uani 1 1 d .
H38 H -0.2031 1.0134 0.5570 0.051 Uiso 1 1 calc R
C39 C -0.0946(10) 0.9928(5) 0.5125(4) 0.032(3) Uani 1 1 d .
H39 H -0.1333 1.0021 0.4873 0.039 Uiso 1 1 calc R
C40 C 0.0836(13) 0.9476(7) 0.6288(5) 0.054(5) Uani 1 1 d .
C41 C -0.1347(10) 0.9931(5) 0.6378(4) 0.034(3) Uani 1 1 d .
C42 C -0.1380(10) 1.0410(5) 0.6587(4) 0.033(3) Uani 1 1 d .
C43 C -0.1888(10) 1.0452(5) 0.6994(4) 0.031(3) Uani 1 1 d .
H43 H -0.1886 1.0763 0.7140 0.037 Uiso 1 1 calc R
C44 C -0.2400(9) 1.0046(4) 0.7194(4) 0.020(2) Uani 1 1 d .
C45 C -0.2431(10) 0.9585(5) 0.6973(4) 0.030(3) Uani 1 1 d .
H45 H -0.2810 0.9313 0.7092 0.036 Uiso 1 1 calc R
C46 C -0.1890(10) 0.9535(5) 0.6574(4) 0.033(3) Uani 1 1 d .
H46 H -0.1892 0.9222 0.6432 0.040 Uiso 1 1 calc R
C47 C -0.2863(11) 1.0102(5) 0.7659(4) 0.028(3) Uani 1 1 d .
C48 C -0.0831(13) 1.0866(6) 0.6389(5) 0.045(4) Uani 1 1 d .
C49 C 0.3932(10) 0.8713(4) 0.3923(4) 0.026(3) Uani 1 1 d .
C50 C 0.3632(11) 0.8273(5) 0.4210(4) 0.034(3) Uani 1 1 d .
C51 C 0.4142(11) 0.7801(4) 0.4155(5) 0.040(4) Uani 1 1 d .
H51 H 0.4713 0.7775 0.3959 0.049 Uiso 1 1 calc R
C52 C 0.3804(17) 0.7375(6) 0.4391(6) 0.068(6) Uani 1 1 d .
C53 C 0.3042(14) 0.7421(6) 0.4722(5) 0.054(5) Uani 1 1 d .
C54 C 0.2563(14) 0.7880(6) 0.4773(6) 0.060(5) Uani 1 1 d .
H54 H 0.1996 0.7909 0.4971 0.072 Uiso 1 1 calc R
C55 C 0.2903(15) 0.8319(5) 0.4531(5) 0.058(5) Uani 1 1 d .
H55 H 0.2616 0.8635 0.4597 0.070 Uiso 1 1 calc R
C56 C 0.432(3) 0.6896(13) 0.4343(11) 0.140(11) Uiso 1 1 d .
C57 C 0.2602(14) 0.6970(6) 0.4977(6) 0.055(5) Uani 1 1 d .
C58 C 0.301(2) 0.6798(8) 0.5353(8) 0.102(9) Uani 1 1 d .
C59 C 0.2495(17) 0.6411(7) 0.5594(7) 0.090(8) Uani 1 1 d .
H59 H 0.2742 0.6329 0.5879 0.108 Uiso 1 1 calc R
C60 C 0.1674(11) 0.6160(5) 0.5433(5) 0.035(3) Uani 1 1 d .
C61 C 0.1272(13) 0.6316(6) 0.5047(5) 0.054(4) Uani 1 1 d .
H61 H 0.0655 0.6166 0.4938 0.065 Uiso 1 1 calc R
C62 C 0.1783(17) 0.6716(8) 0.4794(6) 0.084(7) Uani 1 1 d .
H62 H 0.1546 0.6797 0.4508 0.101 Uiso 1 1 calc R
C63 C 0.1205(11) 0.5706(5) 0.5667(5) 0.036(3) Uani 1 1 d .
C64 C 0.4061 0.6995 0.5575 0.208(18) Uiso 1 1 d D
C65 C 0.3165(10) 0.9175(4) 0.2818(4) 0.026(3) Uani 1 1 d .
C66 C 0.3129(10) 0.8622(4) 0.2704(5) 0.032(3) Uani 1 1 d .
C67 C 0.2510(15) 0.8279(6) 0.2925(7) 0.086(8) Uani 1 1 d .
H67 H 0.2042 0.8396 0.3143 0.103 Uiso 1 1 calc R
C68 C 0.2552(15) 0.7766(6) 0.2837(7) 0.075(6) Uani 1 1 d .
C69 C 0.3209(12) 0.7588(5) 0.2507(5) 0.041(4) Uani 1 1 d .
C70 C 0.3808(13) 0.7927(6) 0.2286(5) 0.052(4) Uani 1 1 d .
H70 H 0.4263 0.7811 0.2063 0.062 Uiso 1 1 calc R
C71 C 0.3777(11) 0.8435(5) 0.2374(4) 0.036(3) Uani 1 1 d .
H71 H 0.4198 0.8656 0.2208 0.043 Uiso 1 1 calc R
C72 C 0.1911 0.7400 0.3183 0.124(10) Uiso 1 1 d .
C73 C 0.3268(11) 0.7037(5) 0.2365(5) 0.039(3) Uani 1 1 d .
C74 C 0.2721(14) 0.6824(6) 0.2028(7) 0.071(6) Uani 1 1 d .
C75 C 0.2933(11) 0.6324(5) 0.1875(5) 0.048(4) Uani 1 1 d .
H75 H 0.2551 0.6191 0.1635 0.058 Uiso 1 1 calc R
C76 C 0.3703(9) 0.6036(4) 0.2080(3) 0.016(2) Uani 1 1 d .
C77 C 0.4213(11) 0.6242(4) 0.2441(4) 0.030(3) Uani 1 1 d .
H77 H 0.4693 0.6042 0.2599 0.035 Uiso 1 1 calc R
C78 C 0.4039(14) 0.6745(5) 0.2582(5) 0.049(4) Uani 1 1 d .
H78 H 0.4431 0.6882 0.2817 0.059 Uiso 1 1 calc R
C79 C 0.3937(9) 0.5515(4) 0.1937(3) 0.016(2) Uani 1 1 d .
C80 C 0.1781(19) 0.7065(7) 0.1849(7) 0.085(7) 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'
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
O1 Pb1 O11 84.7(3) . 2_474
O1 Pb1 O5 90.1(3) . .
O11 Pb1 O5 72.4(3) 2_474 .
O1 Pb1 O12 134.8(2) . 2_474
O11 Pb1 O12 51.2(2) 2_474 2_474
O5 Pb1 O12 85.4(3) . 2_474
O1 Pb1 O20 80.8(2) . 4
O11 Pb1 O20 68.6(2) 2_474 4
O5 Pb1 O20 140.6(2) . 4
O12 Pb1 O20 75.0(2) 2_474 4
O1 Pb1 O16 120.4(3) . 3_466
O11 Pb1 O16 121.1(3) 2_474 3_466
O5 Pb1 O16 146.1(3) . 3_466
O12 Pb1 O16 82.6(3) 2_474 3_466
O20 Pb1 O16 65.2(2) 4 3_466
O21 Pb2 O6 73.6(3) . .
O21 Pb2 O3 72.9(3) . 3_576
O6 Pb2 O3 73.2(3) . 3_576
O21 Pb2 O7 78.4(2) . 2_575
O6 Pb2 O7 149.5(3) . 2_575
O3 Pb2 O7 87.2(3) 3_576 2_575
O21 Pb2 O9 74.5(2) . .
O6 Pb2 O9 105.6(3) . .
O3 Pb2 O9 146.2(2) 3_576 .
O7 Pb2 O9 78.0(3) 2_575 .
O21 Pb3 O10 82.5(3) . .
O21 Pb3 O13 75.3(3) . .
O10 Pb3 O13 80.1(3) . .
O21 Pb3 O17 73.0(2) . .
O10 Pb3 O17 148.6(3) . .
O13 Pb3 O17 75.0(3) . .
O21 Pb3 O5 75.6(3) . .
O10 Pb3 O5 120.7(2) . .
O13 Pb3 O5 141.1(2) . .
O17 Pb3 O5 72.2(3) . .
O21 Pb3 O9 75.1(2) . .
O10 Pb3 O9 52.1(2) . .
O13 Pb3 O9 126.0(3) . .
O17 Pb3 O9 134.6(2) . .
O5 Pb3 O9 69.1(2) . .
O22 Pb4 O18 76.2(2) . .
O22 Pb4 O14 78.9(2) . .
O18 Pb4 O14 89.7(3) . .
O22 Pb4 O16 77.5(3) . 3_566
O18 Pb4 O16 152.0(3) . 3_566
O14 Pb4 O16 75.8(3) . 3_566
O22 Pb4 O19 70.0(2) . 4_655
O18 Pb4 O19 68.7(2) . 4_655
O14 Pb4 O19 145.3(3) . 4_655
O16 Pb4 O19 110.8(2) 3_566 4_655
O22 Pb5 O21 74.2(2) . .
O22 Pb5 O4 71.0(2) . 3_576
O21 Pb5 O4 91.3(2) . 3_576
O22 Pb5 O18 72.6(2) . .
O21 Pb5 O18 108.5(2) . .
O4 Pb5 O18 131.3(2) 3_576 .
O22 Pb5 O17 86.0(2) . .
O21 Pb5 O17 68.2(2) . .
O4 Pb5 O17 152.9(2) 3_576 .
O18 Pb5 O17 48.3(2) . .
O22 Pb5 O3 102.4(2) . 3_576
O21 Pb5 O3 66.2(2) . 3_576
O4 Pb5 O3 47.8(2) 3_576 3_576
O18 Pb5 O3 173.8(2) . 3_576
O17 Pb5 O3 128.9(2) . 3_576
O22 Pb6 O15 81.4(3) . 3_566
O22 Pb6 O8 75.6(2) . 2_575
O15 Pb6 O8 82.8(3) 3_566 2_575
O22 Pb6 O20 73.3(3) . 4_655
O15 Pb6 O20 110.6(3) 3_566 4_655
O8 Pb6 O20 143.5(2) 2_575 4_655
O22 Pb6 O4 72.2(2) . 3_576
O15 Pb6 O4 149.9(3) 3_566 3_576
O8 Pb6 O4 77.0(2) 2_575 3_576
O20 Pb6 O4 75.7(2) 4_655 3_576
C1 O1 Pb1 101.5(7) . .
C15 O3 Pb2 140.1(7) . 3_476
C15 O3 Pb5 93.2(6) . 3_476
Pb2 O3 Pb5 96.7(2) 3_476 3_476
C15 O4 Pb6 120.4(7) . 3_476
C15 O4 Pb5 96.3(6) . 3_476
Pb6 O4 Pb5 97.6(2) 3_476 3_476
C17 O5 Pb1 123.2(8) . .
C17 O5 Pb3 121.4(8) . .
Pb1 O5 Pb3 111.5(3) . .
C17 O6 Pb2 114.9(8) . .
C31 O7 Pb2 131.3(7) . 2_574
C31 O8 Pb6 145.4(8) . 2_574
C33 O9 Pb2 117.5(7) . .
C33 O9 Pb3 86.5(6) . .
Pb2 O9 Pb3 91.1(2) . .
C33 O10 Pb3 97.7(7) . .
C47 O11 Pb1 96.3(7) . 2_475
C47 O12 Pb1 89.0(7) . 2_475
C49 O13 Pb3 135.2(8) . .
C49 O14 Pb4 129.5(7) . .
C63 O15 Pb6 107.0(8) . 3_466
C63 O16 Pb4 124.9(8) . 3_466
C63 O16 Pb1 140.0(8) . 3_566
Pb4 O16 Pb1 94.4(3) 3_466 3_566
C65 O17 Pb3 138.6(8) . .
C65 O17 Pb5 92.8(7) . .
Pb3 O17 Pb5 100.3(2) . .
C65 O18 Pb4 121.9(7) . .
C65 O18 Pb5 94.6(7) . .
Pb4 O18 Pb5 93.7(2) . .
C79 O19 Pb4 102.5(6) . 4_645
C79 O20 Pb6 118.9(7) . 4_645
C79 O20 Pb1 132.9(7) . 4_545
Pb6 O20 Pb1 108.1(2) 4_645 4_545
Pb3 O21 Pb2 111.9(3) . .
Pb3 O21 Pb5 118.3(3) . .
Pb2 O21 Pb5 109.0(3) . .
Pb6 O22 Pb4 111.6(3) . .
Pb6 O22 Pb5 118.8(3) . .
Pb4 O22 Pb5 106.8(3) . .
O2 C1 O1 121.7(10) . .
O2 C1 C2 120.2(11) . .
O1 C1 C2 118.0(11) . .
C7 C2 C3 117.0(11) . .
C7 C2 C1 121.0(12) . .
C3 C2 C1 122.1(11) . .
C4 C3 C2 121.6(12) . .
C3 C4 C5 119.7(13) . .
C3 C4 C8 119.6(12) . .
C5 C4 C8 120.6(12) . .
C6 C5 C4 120.0(11) . .
C6 C5 C9 116.4(11) . .
C4 C5 C9 123.2(12) . .
C7 C6 C5 118.8(12) . .
C6 C7 C2 122.9(13) . .
F3 C8 F1 107.3(13) . .
F3 C8 F2 106.4(11) . .
F1 C8 F2 106.5(13) . .
F3 C8 C4 114.3(13) . .
F1 C8 C4 112.2(11) . .
F2 C8 C4 109.8(12) . .
C14 C9 C10 119.9(11) . .
C14 C9 C5 115.2(11) . .
C10 C9 C5 124.7(11) . .
C9 C10 C11 117.2(12) . .
C9 C10 C16 125.5(11) . .
C11 C10 C16 117.0(12) . .
C12 C11 C10 121.9(12) . .
C11 C12 C13 120.5(10) . .
C11 C12 C15 121.6(10) . .
C13 C12 C15 117.8(10) . .
C14 C13 C12 118.2(12) . .
C13 C14 C9 122.2(12) . .
O3 C15 O4 122.6(10) . .
O3 C15 C12 118.9(10) . .
O4 C15 C12 118.5(11) . .
F5 C16 F6 106.8(12) . .
F5 C16 F4 105.8(12) . .
F6 C16 F4 107.2(12) . .
F5 C16 C10 115.6(12) . .
F6 C16 C10 112.4(12) . .
F4 C16 C10 108.6(12) . .
O5 C17 O6 120.6(11) . .
O5 C17 C18 120.8(12) . .
O6 C17 C18 118.5(13) . .
C19 C18 C23 119.3(11) . .
C19 C18 C17 121.0(12) . .
C23 C18 C17 119.4(12) . .
C18 C19 C20 120.2(13) . .
C21 C20 C19 120.6(13) . .
C21 C20 C24 118.7(12) . .
C19 C20 C24 120.5(13) . .
C20 C21 C22 117.5(12) . .
C20 C21 C25 125.9(13) . .
C22 C21 C25 116.6(12) . .
C23 C22 C21 121.2(13) . .
C22 C23 C18 121.1(13) . .
F7 C24 F8 106.0(18) . .
F7 C24 F9 110.5(19) . .
F8 C24 F9 107.7(15) . .
F7 C24 C20 109.4(14) . .
F8 C24 C20 111.9(17) . .
F9 C24 C20 111.2(17) . .
C30 C25 C26 119.3(11) . .
C30 C25 C21 119.9(12) . .
C26 C25 C21 120.1(12) . .
C27 C26 C25 119.5(12) . .
C27 C26 C32 114.8(12) . .
C25 C26 C32 125.7(12) . .
C28 C27 C26 119.0(12) . .
C27 C28 C29 120.6(11) . .
C27 C28 C31 120.0(11) . .
C29 C28 C31 119.4(11) . .
C30 C29 C28 119.8(13) . .
C25 C30 C29 121.7(13) . .
O7 C31 O8 121.2(11) . .
O7 C31 C28 121.6(11) . .
O8 C31 C28 117.0(11) . .
F12 C32 F11 110.0(18) . .
F12 C32 F10 107.1(16) . .
F11 C32 F10 106.9(14) . .
F12 C32 C26 113.7(13) . .
F11 C32 C26 112.8(15) . .
F10 C32 C26 105.8(15) . .
O10 C33 O9 122.1(10) . .
O10 C33 C34 118.7(11) . .
O9 C33 C34 119.2(11) . .
C35 C34 C39 119.5(11) . .
C35 C34 C33 119.2(12) . .
C39 C34 C33 121.2(11) . .
C34 C35 C36 121.8(12) . .
C35 C36 C37 118.6(12) . .
C35 C36 C40 120.8(12) . .
C37 C36 C40 120.7(12) . .
C38 C37 C36 118.8(12) . .
C38 C37 C41 118.7(12) . .
C36 C37 C41 122.5(11) . .
C39 C38 C37 122.3(13) . .
C38 C39 C34 118.8(12) . .
F15 C40 F14 104.2(13) . .
F15 C40 F13 107.1(14) . .
F14 C40 F13 105.6(14) . .
F15 C40 C36 114.8(14) . .
F14 C40 C36 112.3(14) . .
F13 C40 C36 112.1(12) . .
C46 C41 C42 118.4(11) . .
C46 C41 C37 119.8(12) . .
C42 C41 C37 121.6(12) . .
C43 C42 C41 118.4(12) . .
C43 C42 C48 119.6(12) . .
C41 C42 C48 121.9(12) . .
C42 C43 C44 122.3(12) . .
C43 C44 C45 119.2(11) . .
C43 C44 C47 119.9(11) . .
C45 C44 C47 120.8(11) . .
C46 C45 C44 118.7(12) . .
C45 C46 C41 122.8(13) . .
O11 C47 O12 123.0(11) . .
O11 C47 C44 119.8(10) . .
O12 C47 C44 117.0(11) . .
F17 C48 F18 106.4(13) . .
F17 C48 F16 105.0(13) . .
F18 C48 F16 105.1(13) . .
F17 C48 C42 111.2(13) . .
F18 C48 C42 113.0(12) . .
F16 C48 C42 115.3(13) . .
O14 C49 O13 124.9(11) . .
O14 C49 C50 119.2(11) . .
O13 C49 C50 115.9(11) . .
C55 C50 C51 118.6(11) . .
C55 C50 C49 121.1(12) . .
C51 C50 C49 120.3(11) . .
C52 C51 C50 121.0(13) . .
C53 C52 C51 120.1(14) . .
C53 C52 C56 117.8(19) . .
C51 C52 C56 122(2) . .
C54 C53 C52 117.7(13) . .
C54 C53 C57 118.6(14) . .
C52 C53 C57 122.9(15) . .
C53 C54 C55 122.1(14) . .
C50 C55 C54 119.7(13) . .
F20 C56 F19 110(3) . .
F20 C56 C52 115(3) . .
F19 C56 C52 110(3) . .
F20 C56 F21 110(3) . .
F19 C56 F21 100(3) . .
C52 C56 F21 112(3) . .
C58 C57 C62 118.4(15) . .
C58 C57 C53 123.7(17) . .
C62 C57 C53 117.8(16) . .
C57 C58 C59 120.2(19) . .
C57 C58 C64 125.4(15) . .
C59 C58 C64 114.4(17) . .
C60 C59 C58 122.7(18) . .
C59 C60 C61 117.5(14) . .
C59 C60 C63 122.4(13) . .
C61 C60 C63 120.1(14) . .
C60 C61 C62 120.7(16) . .
C57 C62 C61 119.4(15) . .
O15 C63 O16 124.6(11) . .
O15 C63 C60 118.7(12) . .
O16 C63 C60 116.7(13) . .
F23 C64 F24 110.4(10) . .
F23 C64 F22 94.5(18) . .
F24 C64 F22 116(2) . .
F23 C64 C58 117.5(10) . .
F24 C64 C58 117.2(9) . .
F22 C64 C58 98.7(17) . .
O18 C65 O17 124.3(10) . .
O18 C65 C66 118.8(11) . .
O17 C65 C66 116.9(11) . .
C67 C66 C71 116.8(11) . .
C67 C66 C65 123.4(12) . .
C71 C66 C65 119.7(12) . .
C66 C67 C68 122.3(15) . .
C69 C68 C67 119.7(16) . .
C69 C68 C72 123.6(13) . .
C67 C68 C72 116.1(13) . .
C70 C69 C68 117.7(13) . .
C70 C69 C73 118.2(13) . .
C68 C69 C73 124.0(14) . .
C69 C70 C71 122.9(13) . .
C70 C71 C66 120.4(13) . .
F26 C72 F25 114.8(16) . .
F26 C72 F27 116(2) . .
F25 C72 F27 96.9(10) . .
F26 C72 C68 114.2(10) . .
F25 C72 C68 106.6(9) . .
F27 C72 C68 106.1(11) . .
C74 C73 C78 118.3(12) . .
C74 C73 C69 125.9(14) . .
C78 C73 C69 115.5(12) . .
C73 C74 C75 122.3(14) . .
C73 C74 C80 121.0(15) . .
C75 C74 C80 116.2(15) . .
C76 C75 C74 120.0(13) . .
C77 C76 C75 117.7(10) . .
C77 C76 C79 120.4(10) . .
C75 C76 C79 121.8(10) . .
C76 C77 C78 122.5(12) . .
C73 C78 C77 119.1(13) . .
O19 C79 O20 121.8(10) . .
O19 C79 C76 119.2(10) . .
O20 C79 C76 118.9(9) . .
F30 C80 F28 100(2) . .
F30 C80 F29 102.8(15) . .
F28 C80 F29 114.4(17) . .
F30 C80 C74 116.8(16) . .
F28 C80 C74 117.6(17) . .
F29 C80 C74 105(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.414(7) .
Pb1 O11 2.466(7) 2_474
Pb1 O5 2.534(8) .
Pb1 O12 2.612(7) 2_474
Pb1 O20 2.670(8) 4
Pb1 O16 2.750(8) 3_466
Pb2 O21 2.323(7) .
Pb2 O6 2.438(8) .
Pb2 O3 2.476(8) 3_576
Pb2 O7 2.505(8) 2_575
Pb2 O9 2.674(8) .
Pb3 O21 2.283(7) .
Pb3 O10 2.448(8) .
Pb3 O13 2.502(9) .
Pb3 O17 2.596(8) .
Pb3 O5 2.610(8) .
Pb3 O9 2.674(8) .
Pb4 O22 2.366(7) .
Pb4 O18 2.508(8) .
Pb4 O14 2.560(8) .
Pb4 O16 2.578(8) 3_566
Pb4 O19 2.597(7) 4_655
Pb5 O22 2.367(7) .
Pb5 O21 2.467(7) .
Pb5 O4 2.673(7) 3_576
Pb5 O18 2.698(7) .
Pb5 O17 2.717(7) .
Pb5 O3 2.741(7) 3_576
Pb6 O22 2.298(7) .
Pb6 O15 2.411(9) 3_566
Pb6 O8 2.521(8) 2_575
Pb6 O20 2.574(7) 4_655
Pb6 O4 2.662(7) 3_576
F1 C8 1.327(17) .
F2 C8 1.372(17) .
F3 C8 1.323(17) .
F4 C16 1.325(17) .
F5 C16 1.294(14) .
F6 C16 1.324(17) .
F7 C24 1.345(19) .
F8 C24 1.35(2) .
F9 C24 1.42(3) .
F10 C32 1.41(2) .
F11 C32 1.32(2) .
F12 C32 1.274(18) .
F13 C40 1.350(17) .
F14 C40 1.334(19) .
F15 C40 1.312(18) .
F16 C48 1.319(18) .
F17 C48 1.297(17) .
F18 C48 1.304(16) .
F19 C56 1.41(4) .
F20 C56 1.33(4) .
F21 C56 1.50(4) .
F22 C64 1.480(18) .
F23 C64 1.324(11) .
F24 C64 1.4011(3) .
F25 C72 1.229(12) .
F26 C72 1.167(13) .
F27 C72 1.450(19) .
F28 C80 1.40(3) .
F29 C80 1.42(2) .
F30 C80 1.37(2) .
O1 C1 1.291(13) .
O2 C1 1.249(13) .
O3 C15 1.249(14) .
O3 Pb2 2.476(8) 3_476
O3 Pb5 2.741(7) 3_476
O4 C15 1.252(14) .
O4 Pb6 2.662(7) 3_476
O4 Pb5 2.673(7) 3_476
O5 C17 1.282(16) .
O6 C17 1.297(15) .
O7 C31 1.247(14) .
O7 Pb2 2.505(8) 2_574
O8 C31 1.318(14) .
O8 Pb6 2.521(8) 2_574
O9 C33 1.311(14) .
O10 C33 1.269(14) .
O11 C47 1.240(15) .
O11 Pb1 2.466(7) 2_475
O12 C47 1.259(13) .
O12 Pb1 2.612(7) 2_475
O13 C49 1.249(14) .
O14 C49 1.244(14) .
O15 C63 1.214(16) .
O15 Pb6 2.411(9) 3_466
O16 C63 1.287(15) .
O16 Pb4 2.578(8) 3_466
O16 Pb1 2.750(8) 3_566
O17 C65 1.271(14) .
O18 C65 1.233(14) .
O19 C79 1.248(13) .
O19 Pb4 2.597(7) 4_645
O20 C79 1.286(12) .
O20 Pb6 2.574(7) 4_645
O20 Pb1 2.670(8) 4_545
C1 C2 1.460(16) .
C2 C7 1.392(17) .
C2 C3 1.442(18) .
C3 C4 1.361(17) .
C4 C5 1.419(18) .
C4 C8 1.47(2) .
C5 C6 1.414(19) .
C5 C9 1.530(16) .
C6 C7 1.382(17) .
C9 C14 1.387(17) .
C9 C10 1.407(18) .
C10 C11 1.407(16) .
C10 C16 1.490(19) .
C11 C12 1.358(16) .
C12 C13 1.408(16) .
C12 C15 1.504(14) .
C13 C14 1.365(17) .
C17 C18 1.446(16) .
C18 C19 1.371(18) .
C18 C23 1.388(18) .
C19 C20 1.413(18) .
C20 C21 1.398(18) .
C20 C24 1.51(2) .
C21 C22 1.406(19) .
C21 C25 1.524(16) .
C22 C23 1.370(17) .
C25 C30 1.357(18) .
C25 C26 1.414(19) .
C26 C27 1.407(17) .
C26 C32 1.54(2) .
C27 C28 1.380(17) .
C28 C29 1.390(17) .
C28 C31 1.485(16) .
C29 C30 1.369(16) .
C33 C34 1.504(16) .
C34 C35 1.370(17) .
C34 C39 1.410(17) .
C35 C36 1.373(17) .
C36 C37 1.417(18) .
C36 C40 1.510(19) .
C37 C38 1.381(18) .
C37 C41 1.529(17) .
C38 C39 1.357(17) .
C41 C46 1.378(19) .
C41 C42 1.406(18) .
C42 C43 1.379(17) .
C42 C48 1.508(19) .
C43 C44 1.382(16) .
C44 C45 1.383(16) .
C44 C47 1.514(16) .
C45 C46 1.377(17) .
C49 C50 1.491(15) .
C50 C55 1.332(19) .
C50 C51 1.407(17) .
C51 C52 1.393(18) .
C52 C53 1.38(2) .
C52 C56 1.43(4) .
C53 C54 1.36(2) .
C53 C57 1.515(19) .
C54 C55 1.429(19) .
C57 C58 1.32(3) .
C57 C62 1.34(3) .
C58 C59 1.41(2) .
C58 C64 1.56(2) .
C59 C60 1.32(2) .
C60 C61 1.322(19) .
C60 C63 1.507(16) .
C61 C62 1.45(2) .
C65 C66 1.498(15) .
C66 C67 1.36(2) .
C66 C71 1.369(17) .
C67 C68 1.38(2) .
C68 C69 1.37(2) .
C68 C72 1.626(18) .
C69 C70 1.34(2) .
C69 C73 1.515(17) .
C70 C71 1.364(18) .
C73 C74 1.34(2) .
C73 C78 1.40(2) .
C74 C75 1.420(19) .
C74 C80 1.45(2) .
C75 C76 1.374(17) .
C76 C77 1.366(16) .
C76 C79 1.470(14) .
C77 C78 1.409(17) .
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 0.431 -0.003 278 83
