#------------------------------------------------------------------------------
#$Date: 2018-09-15 13:49:33 +0200 (Sat 15 de Sep de 2018) $
#$Revision: 210993 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/65/7116512.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_7116512
loop_
_publ_author_name
'Wang, Fan'
'Ni, Chun-Yan'
'Liu, Quan'
'Li, Fu-Ling'
'Shi, Jing'
'Li, Hong-Xi'
'Lang, Jian-Ping'
_publ_section_title
;
 [Pb(Tab)2(4,4'-bipy)](PF6)2: two-step ambient temperature quantitative
 solid-state synthesis, structure and dielectric properties
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   81
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              9248
_journal_page_last               9250
_journal_paper_doi               10.1039/c3cc45066j
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C39 H59 N5 O Pb2 S4, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C43 H65 F24 N7 O P4 Pb2 S4'
_chemical_formula_weight         1818.52
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.194(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.896(6)
_cell_length_b                   12.929(2)
_cell_length_c                   12.973(2)
_cell_measurement_reflns_used    7242
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.1
_cell_volume                     6330.1(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26276
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_T_max  0.3230
_exptl_absorpt_correction_T_min  0.1325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.782
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.293
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, with 5122 Friedel pairs'
_refine_ls_abs_structure_Flack   0.384(13)
_refine_ls_extinction_coef       0.00134(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         11005
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1020P)²+368.5409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2359
_reflns_number_gt                10436
_reflns_number_total             11005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            7109789alt.cif
_cod_data_source_block           1
_cod_original_cell_volume        6330.3(18)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7116512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
Pb1 Pb 0.5000 0.09590(7) 2.0000 0.0346(3) Uani 1 2 d S
Pb2 Pb 0.501981(19) 0.33984(6) 1.79814(7) 0.0383(3) Uani 1 1 d .
Pb3 Pb 0.47956(4) 0.47817(12) 1.55230(11) 0.0328(4) Uani 0.50 1 d P
S1 S 0.54578(13) 0.2517(4) 2.0453(4) 0.0316(10) Uani 1 1 d .
S2 S 0.51237(15) 0.1298(4) 1.7763(5) 0.0441(14) Uani 1 1 d .
S3 S 0.53567(14) 0.3412(5) 1.6102(4) 0.0412(11) Uani 1 1 d .
S4 S 0.44614(13) 0.3200(5) 1.6611(4) 0.0406(13) Uani 1 1 d .
P1 P 0.75619(15) 0.7765(5) 1.0016(4) 0.0375(12) Uani 1 1 d .
P2 P 0.40286(19) 0.8216(6) 1.0285(5) 0.0563(17) Uani 1 1 d .
P3 P 0.40084(17) 0.7589(5) 1.5420(5) 0.0477(15) Uani 1 1 d .
P4 P 0.24446(13) 0.8187(4) 0.5034(4) 0.0330(12) Uani 1 1 d .
F1 F 0.7140(6) 0.7754(17) 0.9807(17) 0.0952(13) Uani 1 1 d .
F2 F 0.7594(6) 0.7844(17) 0.8777(17) 0.0952(13) Uani 1 1 d .
F3 F 0.7978(6) 0.7771(17) 1.0275(17) 0.0952(13) Uani 1 1 d .
F4 F 0.7528(6) 0.7693(17) 1.1254(16) 0.0952(13) Uani 1 1 d .
F5 F 0.7570(6) 0.6561(18) 0.9917(17) 0.0952(13) Uani 1 1 d .
F6 F 0.7577(7) 0.8994(18) 1.0170(18) 0.0952(13) Uani 1 1 d .
F7 F 0.4389(6) 0.7697(17) 1.0176(16) 0.0952(13) Uani 1 1 d .
F8 F 0.4116(6) 0.8056(17) 1.1501(16) 0.0952(13) Uani 1 1 d .
F9 F 0.3683(6) 0.8768(17) 1.0550(17) 0.0952(13) Uani 1 1 d .
F10 F 0.3952(6) 0.8196(18) 0.9077(16) 0.0952(13) Uani 1 1 d .
F11 F 0.4228(6) 0.9308(18) 1.0341(17) 0.0952(13) Uani 1 1 d .
F12 F 0.3838(6) 0.7092(18) 1.0322(16) 0.0952(13) Uani 1 1 d .
F13 F 0.3612(6) 0.7468(19) 1.5744(16) 0.0952(13) Uani 1 1 d .
F14 F 0.3982(7) 0.8774(18) 1.5535(17) 0.0952(13) Uani 1 1 d .
F15 F 0.3890(6) 0.7553(18) 1.4218(16) 0.0952(13) Uani 1 1 d .
F16 F 0.4398(6) 0.7842(17) 1.5161(17) 0.0952(13) Uani 1 1 d .
F17 F 0.4112(6) 0.7516(18) 1.6605(16) 0.0952(13) Uani 1 1 d .
F18 F 0.4009(6) 0.6365(17) 1.5268(17) 0.0952(13) Uani 1 1 d .
F19 F 0.2862(6) 0.8141(18) 0.5023(16) 0.0952(13) Uani 1 1 d .
F20 F 0.2413(6) 0.8132(17) 0.3815(16) 0.0952(13) Uani 1 1 d .
F21 F 0.2428(6) 0.7000(18) 0.5107(17) 0.0952(13) Uani 1 1 d .
F22 F 0.2024(6) 0.825(2) 0.5052(15) 0.0952(13) Uani 1 1 d .
F23 F 0.2486(6) 0.8222(18) 0.6278(15) 0.0952(13) Uani 1 1 d .
F24 F 0.2476(6) 0.9416(18) 0.4989(17) 0.0952(13) Uani 1 1 d .
O1 O 0.4971(7) 0.5672(14) 1.790(2) 0.089(5) Uani 1 1 d .
N1 N 0.6754(4) 0.0253(13) 2.2413(12) 0.029(3) Uani 1 1 d .
N2 N 0.6691(5) 0.0529(15) 1.7348(15) 0.049(5) Uani 1 1 d D
N3 N 0.6727(5) 0.5712(15) 1.7232(14) 0.041(4) Uani 1 1 d .
N4 N 0.3200(4) 0.5654(13) 1.7818(14) 0.035(4) Uani 1 1 d D
N5 N 0.1263(12) 0.957(3) 0.960(4) 0.136(18) Uani 1 1 d .
N6 N 0.6215(6) 0.1228(18) 1.4796(15) 0.053(6) Uani 1 1 d .
N7 N 0.4959(8) 0.7477(18) 1.765(3) 0.089(5) Uani 1 1 d .
C1 C 0.5834(5) 0.1830(16) 2.0993(15) 0.029(2) Uani 1 1 d .
C2 C 0.5798(5) 0.1052(16) 2.1687(14) 0.029(2) Uani 1 1 d .
H2 H 0.5566 0.0891 2.1862 0.035 Uiso 1 1 calc R
C3 C 0.6081(5) 0.0477(16) 2.2155(15) 0.029(2) Uani 1 1 d .
H3 H 0.6042 -0.0083 2.2605 0.035 Uiso 1 1 calc R
C4 C 0.6434(5) 0.0757(16) 2.1937(15) 0.032(4) Uani 1 1 d .
C5 C 0.6466(5) 0.1602(16) 2.1269(15) 0.029(2) Uani 1 1 d .
H5 H 0.6696 0.1829 2.1138 0.035 Uiso 1 1 calc R
C6 C 0.6178(5) 0.2110(16) 2.0801(15) 0.029(2) Uani 1 1 d .
H6 H 0.6212 0.2662 2.0338 0.035 Uiso 1 1 calc R
C7 C 0.6661(7) -0.061(2) 2.311(2) 0.0560(19) Uani 1 1 d .
H7A H 0.6515 -0.0348 2.3633 0.084 Uiso 1 1 calc R
H7B H 0.6878 -0.0920 2.3443 0.084 Uiso 1 1 calc R
H7C H 0.6528 -0.1144 2.2693 0.084 Uiso 1 1 calc R
C8 C 0.6952(7) -0.019(2) 2.156(2) 0.0560(19) Uani 1 1 d .
H8A H 0.6791 -0.0611 2.1104 0.084 Uiso 1 1 calc R
H8B H 0.7149 -0.0613 2.1860 0.084 Uiso 1 1 calc R
H8C H 0.7045 0.0380 2.1162 0.084 Uiso 1 1 calc R
C9 C 0.6986(7) 0.101(3) 2.311(2) 0.0560(19) Uani 1 1 d .
H9A H 0.7056 0.1592 2.2687 0.084 Uiso 1 1 calc R
H9B H 0.7199 0.0647 2.3404 0.084 Uiso 1 1 calc R
H9C H 0.6851 0.1263 2.3662 0.084 Uiso 1 1 calc R
C10 C 0.5575(5) 0.1123(16) 1.7687(14) 0.029(2) Uani 1 1 d .
C11 C 0.5682(5) 0.0223(16) 1.7220(18) 0.035(2) Uani 1 1 d .
H11 H 0.5509 -0.0277 1.6989 0.042 Uiso 1 1 calc R
C12 C 0.6034(5) 0.0037(16) 1.7082(18) 0.035(2) Uani 1 1 d .
H12 H 0.6096 -0.0563 1.6717 0.042 Uiso 1 1 calc R
C13 C 0.6298(5) 0.0711(16) 1.7469(16) 0.031(4) Uani 1 1 d .
C14 C 0.6201(5) 0.1595(16) 1.7982(18) 0.035(2) Uani 1 1 d .
H14 H 0.6379 0.2048 1.8278 0.042 Uiso 1 1 calc R
C15 C 0.5855(5) 0.1822(16) 1.8069(18) 0.035(2) Uani 1 1 d .
H15 H 0.5796 0.2453 1.8386 0.042 Uiso 1 1 calc R
C16 C 0.6734(7) -0.0373(19) 1.6645(19) 0.0560(19) Uani 1 1 d D
H16A H 0.6608 -0.0973 1.6893 0.084 Uiso 1 1 calc R
H16B H 0.6986 -0.0538 1.6639 0.084 Uiso 1 1 calc R
H16C H 0.6635 -0.0198 1.5942 0.084 Uiso 1 1 calc R
C17 C 0.6881(7) 0.144(2) 1.697(2) 0.0560(19) Uani 1 1 d .
H17A H 0.7095 0.1211 1.6662 0.084 Uiso 1 1 calc R
H17B H 0.6947 0.1912 1.7545 0.084 Uiso 1 1 calc R
H17C H 0.6726 0.1806 1.6439 0.084 Uiso 1 1 calc R
C18 C 0.6878(7) 0.020(2) 1.842(2) 0.0560(19) Uani 1 1 d .
H18A H 0.6959 -0.0520 1.8385 0.084 Uiso 1 1 calc R
H18B H 0.6710 0.0255 1.8951 0.084 Uiso 1 1 calc R
H18C H 0.7081 0.0650 1.8604 0.084 Uiso 1 1 calc R
C19 C 0.5747(5) 0.4120(16) 1.6429(15) 0.029(2) Uani 1 1 d .
C20 C 0.5752(5) 0.5071(18) 1.6979(16) 0.036(5) Uani 1 1 d .
H20 H 0.5537 0.5358 1.7179 0.043 Uiso 1 1 calc R
C21 C 0.6063(5) 0.5567(18) 1.7216(17) 0.037(5) Uani 1 1 d .
H21 H 0.6064 0.6202 1.7584 0.045 Uiso 1 1 calc R
C22 C 0.6385(5) 0.5163(16) 1.6929(15) 0.030(4) Uani 1 1 d .
C23 C 0.6386(6) 0.4262(17) 1.6370(18) 0.041(5) Uani 1 1 d .
H23 H 0.6601 0.3991 1.6160 0.049 Uiso 1 1 calc R
C24 C 0.6074(6) 0.3760(19) 1.612(2) 0.051(6) Uani 1 1 d .
H24 H 0.6076 0.3143 1.5724 0.061 Uiso 1 1 calc R
C25 C 0.6672(7) 0.671(2) 1.780(2) 0.0560(19) Uani 1 1 d .
H25A H 0.6540 0.6563 1.8402 0.084 Uiso 1 1 calc R
H25B H 0.6538 0.7192 1.7339 0.084 Uiso 1 1 calc R
H25C H 0.6902 0.7008 1.8038 0.084 Uiso 1 1 calc R
C26 C 0.6902(7) 0.597(3) 1.620(2) 0.0560(19) Uani 1 1 d .
H26A H 0.7138 0.6268 1.6371 0.084 Uiso 1 1 calc R
H26B H 0.6753 0.6464 1.5788 0.084 Uiso 1 1 calc R
H26C H 0.6924 0.5332 1.5800 0.084 Uiso 1 1 calc R
C27 C 0.6955(7) 0.499(2) 1.793(2) 0.0560(19) Uani 1 1 d .
H27A H 0.6804 0.4503 1.8260 0.084 Uiso 1 1 calc R
H27B H 0.7094 0.5397 1.8461 0.084 Uiso 1 1 calc R
H27C H 0.7116 0.4611 1.7516 0.084 Uiso 1 1 calc R
C28 C 0.4098(5) 0.3894(16) 1.7028(15) 0.029(2) Uani 1 1 d .
C29 C 0.4145(5) 0.4857(17) 1.7593(19) 0.041(5) Uani 1 1 d .
H29 H 0.4376 0.5099 1.7818 0.049 Uiso 1 1 calc R
C30 C 0.3859(8) 0.540(2) 1.780(2) 0.058(7) Uani 1 1 d .
H30 H 0.3891 0.6057 1.8122 0.070 Uiso 1 1 calc R
C31 C 0.3520(5) 0.5046(16) 1.7545(15) 0.031(4) Uani 1 1 d .
C32 C 0.3481(6) 0.4148(19) 1.701(2) 0.047(6) Uani 1 1 d .
H32 H 0.3249 0.3907 1.6791 0.056 Uiso 1 1 calc R
C33 C 0.3773(5) 0.3568(18) 1.6778(16) 0.038(5) Uani 1 1 d .
H33 H 0.3737 0.2925 1.6431 0.045 Uiso 1 1 calc R
C34 C 0.3307(7) 0.6669(17) 1.832(2) 0.0560(19) Uani 1 1 d D
H34A H 0.3452 0.7058 1.7867 0.084 Uiso 1 1 calc R
H34B H 0.3443 0.6541 1.8985 0.084 Uiso 1 1 calc R
H34C H 0.3094 0.7069 1.8433 0.084 Uiso 1 1 calc R
C35 C 0.3006(7) 0.600(3) 1.678(2) 0.0560(19) Uani 1 1 d .
H35A H 0.2864 0.5422 1.6478 0.084 Uiso 1 1 calc R
H35B H 0.3179 0.6208 1.6306 0.084 Uiso 1 1 calc R
H35C H 0.2850 0.6583 1.6900 0.084 Uiso 1 1 calc R
C36 C 0.2991(7) 0.508(2) 1.842(2) 0.0560(19) Uani 1 1 d .
H36A H 0.3141 0.4733 1.8976 0.084 Uiso 1 1 calc R
H36B H 0.2860 0.4555 1.7995 0.084 Uiso 1 1 calc R
H36C H 0.2822 0.5534 1.8732 0.084 Uiso 1 1 calc R
C37 C 0.1009(8) 0.979(2) 0.964(2) 0.061(7) Uani 1 1 d D
C38 C 0.0650(8) 1.023(2) 0.972(3) 0.088(13) Uani 1 1 d D
H38A H 0.0571 1.0060 1.0398 0.133 Uiso 1 1 calc R
H38B H 0.0485 0.9928 0.9175 0.133 Uiso 1 1 calc R
H38C H 0.0658 1.0978 0.9634 0.133 Uiso 1 1 calc R
C39 C 0.5914(8) 0.104(2) 1.4668(17) 0.049(6) Uani 1 1 d .
C40 C 0.5538(7) 0.086(2) 1.471(2) 0.070(9) Uani 1 1 d .
H40A H 0.5496 0.0115 1.4780 0.105 Uiso 1 1 calc R
H40B H 0.5408 0.1110 1.4068 0.105 Uiso 1 1 calc R
H40C H 0.5455 0.1226 1.5301 0.105 Uiso 1 1 calc R
C41 C 0.5184(10) 0.753(2) 1.673(3) 0.089(5) Uani 1 1 d .
H41A H 0.5427 0.7725 1.6976 0.133 Uiso 1 1 calc R
H41B H 0.5085 0.8056 1.6237 0.133 Uiso 1 1 calc R
H41C H 0.5184 0.6859 1.6387 0.133 Uiso 1 1 calc R
C42 C 0.4866(10) 0.853(2) 1.812(3) 0.089(5) Uani 1 1 d .
H42A H 0.4839 0.8445 1.8855 0.133 Uiso 1 1 calc R
H42B H 0.4644 0.8789 1.7763 0.133 Uiso 1 1 calc R
H42C H 0.5057 0.9026 1.8025 0.133 Uiso 1 1 calc R
C43 C 0.4889(10) 0.672(2) 1.795(3) 0.089(5) Uani 1 1 d .
H43 H 0.4709 0.6815 1.8408 0.107 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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'
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
S1 Pb1 S1 83.0(2) . 2_659 yes
S1 Pb1 S2 80.46(15) . 2_659 yes
S1 Pb1 S2 87.02(16) 2_659 2_659 yes
S1 Pb1 S2 87.02(16) . . yes
S1 Pb1 S2 80.46(15) 2_659 . yes
S2 Pb1 S2 163.3(2) 2_659 . yes
S4 Pb2 S2 87.05(19) . . yes
S4 Pb2 S3 79.57(15) . . yes
S2 Pb2 S3 80.76(17) . . yes
S4 Pb2 S1 85.70(15) . 2_659 yes
S2 Pb2 S1 78.47(14) . 2_659 yes
S3 Pb2 S1 155.06(16) . 2_659 yes
S4 Pb2 Pb3 50.16(13) . . yes
S2 Pb2 Pb3 114.32(14) . . yes
S3 Pb2 Pb3 48.99(12) . . yes
S1 Pb2 Pb3 130.61(10) 2_659 . yes
S3 Pb3 S3 84.3(2) 2_658 . yes
S3 Pb3 S4 81.19(17) 2_658 . yes
S3 Pb3 S4 76.99(16) . . yes
S3 Pb3 Pb2 111.32(13) 2_658 . yes
S3 Pb3 Pb2 49.84(11) . . yes
S4 Pb3 Pb2 45.64(11) . . yes
C1 S1 Pb1 101.0(7) . . yes
C1 S1 Pb2 115.3(6) . 2_659 yes
Pb1 S1 Pb2 90.89(14) . 2_659 yes
C10 S2 Pb2 106.5(7) . . yes
C10 S2 Pb1 106.0(7) . . yes
Pb2 S2 Pb1 90.46(18) . . yes
C19 S3 Pb3 87.9(7) . 2_658 yes
C19 S3 Pb3 109.6(7) . . yes
Pb3 S3 Pb3 45.22(11) 2_658 . yes
C19 S3 Pb2 103.2(7) . . yes
Pb3 S3 Pb2 125.1(2) 2_658 . yes
Pb3 S3 Pb2 81.17(16) . . yes
C28 S4 Pb2 110.0(7) . . yes
C28 S4 Pb3 100.4(7) . . yes
Pb2 S4 Pb3 84.20(16) . . yes
F5 P1 F3 89.8(13) . . no
F5 P1 F1 90.2(13) . . no
F3 P1 F1 177.5(12) . . no
F5 P1 F6 176.2(14) . . no
F3 P1 F6 86.9(13) . . no
F1 P1 F6 93.0(13) . . no
F5 P1 F4 91.6(12) . . no
F3 P1 F4 87.5(12) . . no
F1 P1 F4 90.1(12) . . no
F6 P1 F4 86.5(12) . . no
F5 P1 F2 88.7(12) . . no
F3 P1 F2 92.8(12) . . no
F1 P1 F2 89.7(12) . . no
F6 P1 F2 93.2(12) . . no
F4 P1 F2 179.6(15) . . no
F7 P2 F9 172.3(13) . . no
F7 P2 F10 89.2(12) . . no
F9 P2 F10 98.4(12) . . no
F7 P2 F8 85.9(12) . . no
F9 P2 F8 86.8(12) . . no
F10 P2 F8 171.5(13) . . no
F7 P2 F11 88.2(13) . . no
F9 P2 F11 89.4(13) . . no
F10 P2 F11 95.9(12) . . no
F8 P2 F11 90.9(12) . . no
F7 P2 F12 90.7(12) . . no
F9 P2 F12 91.1(13) . . no
F10 P2 F12 88.4(12) . . no
F8 P2 F12 84.7(11) . . no
F11 P2 F12 175.5(12) . . no
F14 P3 F17 88.7(13) . . no
F14 P3 F16 83.4(13) . . no
F17 P3 F16 93.8(12) . . no
F14 P3 F15 96.3(13) . . no
F17 P3 F15 174.5(13) . . no
F16 P3 F15 89.0(12) . . no
F14 P3 F18 176.1(14) . . no
F17 P3 F18 93.4(12) . . no
F16 P3 F18 99.7(12) . . no
F15 P3 F18 81.5(12) . . no
F14 P3 F13 90.0(13) . . no
F17 P3 F13 83.8(12) . . no
F16 P3 F13 173.1(13) . . no
F15 P3 F13 93.9(12) . . no
F18 P3 F13 87.0(13) . . no
F21 P4 F20 91.0(12) . . no
F21 P4 F19 90.6(13) . . no
F20 P4 F19 88.6(12) . . no
F21 P4 F24 177.8(13) . . no
F20 P4 F24 90.4(12) . . no
F19 P4 F24 87.7(12) . . no
F21 P4 F22 90.2(13) . . no
F20 P4 F22 91.8(11) . . no
F19 P4 F22 179.2(13) . . no
F24 P4 F22 91.6(13) . . no
F21 P4 F23 88.1(12) . . no
F20 P4 F23 178.4(13) . . no
F19 P4 F23 90.2(11) . . no
F24 P4 F23 90.5(12) . . no
F22 P4 F23 89.5(11) . . no
C4 N1 C7 110.6(16) . . no
C4 N1 C8 107.9(16) . . no
C7 N1 C8 108.6(19) . . no
C4 N1 C9 111.8(17) . . no
C7 N1 C9 106.1(18) . . no
C8 N1 C9 111.8(18) . . no
C17 N2 C16 109.4(19) . . no
C17 N2 C13 114.6(17) . . no
C16 N2 C13 110.0(19) . . no
C17 N2 C18 109(2) . . no
C16 N2 C18 105.4(19) . . no
C13 N2 C18 108.4(16) . . no
C22 N3 C25 112.2(18) . . no
C22 N3 C27 107.4(18) . . no
C25 N3 C27 109.2(19) . . no
C22 N3 C26 107.2(17) . . no
C25 N3 C26 109.0(19) . . no
C27 N3 C26 112.0(19) . . no
C36 N4 C34 112(2) . . no
C36 N4 C31 111.4(18) . . no
C34 N4 C31 111.4(16) . . no
C36 N4 C35 113.5(18) . . no
C34 N4 C35 102.4(19) . . no
C31 N4 C35 106.0(16) . . no
C43 N7 C41 120(3) . . no
C43 N7 C42 125(3) . . no
C41 N7 C42 115(2) . . no
C2 C1 C6 117.4(18) . . no
C2 C1 S1 120.3(14) . . no
C6 C1 S1 122.1(15) . . no
C1 C2 C3 123.9(17) . . no
C1 C2 H2 118.0 . . no
C3 C2 H2 118.0 . . no
C2 C3 C4 118.1(18) . . no
C2 C3 H3 120.9 . . no
C4 C3 H3 120.9 . . no
C5 C4 C3 116.9(18) . . no
C5 C4 N1 119.3(16) . . no
C3 C4 N1 123.7(17) . . no
C6 C5 C4 122.4(18) . . no
C6 C5 H5 118.8 . . no
C4 C5 H5 118.8 . . no
C5 C6 C1 121.1(18) . . no
C5 C6 H6 119.5 . . no
C1 C6 H6 119.5 . . no
N1 C7 H7A 109.5 . . no
N1 C7 H7B 109.5 . . no
H7A C7 H7B 109.5 . . no
N1 C7 H7C 109.5 . . no
H7A C7 H7C 109.5 . . no
H7B C7 H7C 109.5 . . no
N1 C8 H8A 109.5 . . no
N1 C8 H8B 109.5 . . no
H8A C8 H8B 109.5 . . no
N1 C8 H8C 109.5 . . no
H8A C8 H8C 109.5 . . no
H8B C8 H8C 109.5 . . no
N1 C9 H9A 109.5 . . no
N1 C9 H9B 109.5 . . no
H9A C9 H9B 109.5 . . no
N1 C9 H9C 109.5 . . no
H9A C9 H9C 109.5 . . no
H9B C9 H9C 109.5 . . no
C11 C10 C15 116.0(17) . . no
C11 C10 S2 117.4(15) . . no
C15 C10 S2 126.5(15) . . no
C12 C11 C10 121.7(19) . . no
C12 C11 H11 119.2 . . no
C10 C11 H11 119.2 . . no
C11 C12 C13 121.1(19) . . no
C11 C12 H12 119.4 . . no
C13 C12 H12 119.4 . . no
C12 C13 C14 118.5(17) . . no
C12 C13 N2 122.9(18) . . no
C14 C13 N2 118.6(18) . . no
C15 C14 C13 121.2(19) . . no
C15 C14 H14 119.4 . . no
C13 C14 H14 119.4 . . no
C14 C15 C10 121.3(19) . . no
C14 C15 H15 119.3 . . no
C10 C15 H15 119.3 . . no
N2 C16 H16A 109.5 . . no
N2 C16 H16B 109.5 . . no
H16A C16 H16B 109.5 . . no
N2 C16 H16C 109.5 . . no
H16A C16 H16C 109.5 . . no
H16B C16 H16C 109.5 . . no
N2 C17 H17A 109.5 . . no
N2 C17 H17B 109.5 . . no
H17A C17 H17B 109.5 . . no
N2 C17 H17C 109.5 . . no
H17A C17 H17C 109.5 . . no
H17B C17 H17C 109.5 . . no
N2 C18 H18A 109.5 . . no
N2 C18 H18B 109.5 . . no
H18A C18 H18B 109.5 . . no
N2 C18 H18C 109.5 . . no
H18A C18 H18C 109.5 . . no
H18B C18 H18C 109.5 . . no
C24 C19 C20 117(2) . . no
C24 C19 S3 119.9(17) . . no
C20 C19 S3 122.9(15) . . no
C21 C20 C19 120(2) . . no
C21 C20 H20 120.2 . . no
C19 C20 H20 120.2 . . no
C20 C21 C22 122(2) . . no
C20 C21 H21 119.2 . . no
C22 C21 H21 119.2 . . no
C23 C22 C21 119.8(18) . . no
C23 C22 N3 119.9(18) . . no
C21 C22 N3 120.3(18) . . no
C24 C23 C22 119(2) . . no
C24 C23 H23 120.4 . . no
C22 C23 H23 120.4 . . no
C23 C24 C19 123(2) . . no
C23 C24 H24 118.7 . . no
C19 C24 H24 118.7 . . no
N3 C25 H25A 109.5 . . no
N3 C25 H25B 109.5 . . no
H25A C25 H25B 109.5 . . no
N3 C25 H25C 109.5 . . no
H25A C25 H25C 109.5 . . no
H25B C25 H25C 109.5 . . no
N3 C26 H26A 109.5 . . no
N3 C26 H26B 109.5 . . no
H26A C26 H26B 109.5 . . no
N3 C26 H26C 109.5 . . no
H26A C26 H26C 109.5 . . no
H26B C26 H26C 109.5 . . no
N3 C27 H27A 109.5 . . no
N3 C27 H27B 109.5 . . no
H27A C27 H27B 109.5 . . no
N3 C27 H27C 109.5 . . no
H27A C27 H27C 109.5 . . no
H27B C27 H27C 109.5 . . no
C33 C28 C29 118.0(18) . . no
C33 C28 S4 120.0(16) . . no
C29 C28 S4 121.9(15) . . no
C30 C29 C28 119(2) . . no
C30 C29 H29 120.4 . . no
C28 C29 H29 120.4 . . no
C29 C30 C31 122(2) . . no
C29 C30 H30 118.9 . . no
C31 C30 H30 118.9 . . no
C32 C31 C30 118(2) . . no
C32 C31 N4 120.8(18) . . no
C30 C31 N4 121.4(19) . . no
C31 C32 C33 121(2) . . no
C31 C32 H32 119.3 . . no
C33 C32 H32 119.3 . . no
C28 C33 C32 121(2) . . no
C28 C33 H33 119.4 . . no
C32 C33 H33 119.4 . . no
N4 C34 H34A 109.5 . . no
N4 C34 H34B 109.5 . . no
H34A C34 H34B 109.5 . . no
N4 C34 H34C 109.5 . . no
H34A C34 H34C 109.5 . . no
H34B C34 H34C 109.5 . . no
N4 C35 H35A 109.5 . . no
N4 C35 H35B 109.5 . . no
H35A C35 H35B 109.5 . . no
N4 C35 H35C 109.5 . . no
H35A C35 H35C 109.5 . . no
H35B C35 H35C 109.5 . . no
N4 C36 H36A 109.5 . . no
N4 C36 H36B 109.5 . . no
H36A C36 H36B 109.5 . . no
N4 C36 H36C 109.5 . . no
H36A C36 H36C 109.5 . . no
H36B C36 H36C 109.5 . . no
N5 C37 C38 174(4) . . no
C37 C38 H38A 109.5 . . no
C37 C38 H38B 109.5 . . no
H38A C38 H38B 109.5 . . no
C37 C38 H38C 109.5 . . no
H38A C38 H38C 109.5 . . no
H38B C38 H38C 109.5 . . no
N6 C39 C40 170(3) . . no
C39 C40 H40A 109.5 . . no
C39 C40 H40B 109.5 . . no
H40A C40 H40B 109.5 . . no
C39 C40 H40C 109.5 . . no
H40A C40 H40C 109.5 . . no
H40B C40 H40C 109.5 . . no
N7 C41 H41A 109.5 . . no
N7 C41 H41B 109.5 . . no
H41A C41 H41B 109.5 . . no
N7 C41 H41C 109.5 . . no
H41A C41 H41C 109.5 . . no
H41B C41 H41C 109.5 . . no
N7 C42 H42A 109.5 . . no
N7 C42 H42B 109.5 . . no
H42A C42 H42B 109.5 . . no
N7 C42 H42C 109.5 . . no
H42A C42 H42C 109.5 . . no
H42B C42 H42C 109.5 . . no
N7 C43 O1 142(4) . . no
O1 C43 H43 109.1 . . no
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
Pb1 S1 2.688(5) . yes
Pb1 S1 2.688(5) 2_659 yes
Pb1 S2 3.013(6) 2_659 yes
Pb1 S2 3.013(6) . yes
Pb2 S4 2.650(6) . yes
Pb2 S2 2.763(6) . yes
Pb2 S3 2.852(6) . yes
Pb2 S1 3.061(5) 2_659 yes
Pb2 Pb3 3.6881(18) . yes
Pb3 S3 2.774(6) 2_658 yes
Pb3 S3 2.816(6) . yes
Pb3 S4 2.846(6) . yes
S1 C1 1.77(2) . yes
S1 Pb2 3.061(5) 2_659 yes
S2 C10 1.738(19) . yes
S3 C19 1.76(2) . yes
S3 Pb3 2.774(6) 2_658 yes
S4 C28 1.77(2) . yes
P1 F5 1.56(2) . no
P1 F3 1.58(2) . no
P1 F1 1.60(2) . no
P1 F6 1.60(2) . no
P1 F4 1.62(2) . no
P1 F2 1.63(2) . no
P2 F7 1.54(2) . no
P2 F9 1.56(2) . no
P2 F10 1.57(2) . no
P2 F8 1.60(2) . no
P2 F11 1.60(2) . no
P2 F12 1.62(2) . no
P3 F14 1.54(2) . no
P3 F17 1.55(2) . no
P3 F16 1.58(2) . no
P3 F15 1.58(2) . no
P3 F18 1.59(2) . no
P3 F13 1.60(2) . no
P4 F21 1.54(2) . no
P4 F20 1.58(2) . no
P4 F19 1.58(2) . no
P4 F24 1.59(2) . no
P4 F22 1.60(2) . no
P4 F23 1.61(2) . no
O1 C43 1.40(3) . no
N1 C4 1.47(3) . no
N1 C7 1.50(3) . no
N1 C8 1.50(3) . no
N1 C9 1.54(3) . no
N2 C17 1.49(3) . no
N2 C16 1.498(18) . no
N2 C13 1.53(2) . no
N2 C18 1.56(3) . no
N3 C22 1.50(2) . no
N3 C25 1.51(3) . no
N3 C27 1.51(3) . no
N3 C26 1.58(3) . no
N4 C36 1.39(3) . no
N4 C34 1.503(18) . no
N4 C31 1.51(3) . no
N4 C35 1.54(3) . no
N5 C37 1.01(4) . no
N6 C39 1.16(3) . no
N7 C43 1.09(4) . no
N7 C41 1.53(5) . no
N7 C42 1.55(4) . no
C1 C2 1.37(3) . no
C1 C6 1.40(3) . no
C2 C3 1.40(3) . no
C2 H2 0.9500 . no
C3 C4 1.44(3) . no
C3 H3 0.9500 . no
C4 C5 1.41(3) . no
C5 C6 1.37(3) . no
C5 H5 0.9500 . no
C6 H6 0.9500 . no
C7 H7A 0.9800 . no
C7 H7B 0.9800 . no
C7 H7C 0.9800 . no
C8 H8A 0.9800 . no
C8 H8B 0.9800 . no
C8 H8C 0.9800 . no
C9 H9A 0.9800 . no
C9 H9B 0.9800 . no
C9 H9C 0.9800 . no
C10 C11 1.39(3) . no
C10 C15 1.45(3) . no
C11 C12 1.38(3) . no
C11 H11 0.9500 . no
C12 C13 1.39(3) . no
C12 H12 0.9500 . no
C13 C14 1.39(3) . no
C14 C15 1.36(3) . no
C14 H14 0.9500 . no
C15 H15 0.9500 . no
C16 H16A 0.9800 . no
C16 H16B 0.9800 . no
C16 H16C 0.9800 . no
C17 H17A 0.9800 . no
C17 H17B 0.9800 . no
C17 H17C 0.9800 . no
C18 H18A 0.9800 . no
C18 H18B 0.9800 . no
C18 H18C 0.9800 . no
C19 C24 1.41(3) . no
C19 C20 1.42(3) . no
C20 C21 1.35(3) . no
C20 H20 0.9500 . no
C21 C22 1.41(3) . no
C21 H21 0.9500 . no
C22 C23 1.37(3) . no
C23 C24 1.36(3) . no
C23 H23 0.9500 . no
C24 H24 0.9500 . no
C25 H25A 0.9800 . no
C25 H25B 0.9800 . no
C25 H25C 0.9800 . no
C26 H26A 0.9800 . no
C26 H26B 0.9800 . no
C26 H26C 0.9800 . no
C27 H27A 0.9800 . no
C27 H27B 0.9800 . no
C27 H27C 0.9800 . no
C28 C33 1.31(3) . no
C28 C29 1.45(3) . no
C29 C30 1.34(3) . no
C29 H29 0.9500 . no
C30 C31 1.37(4) . no
C30 H30 0.9500 . no
C31 C32 1.35(3) . no
C32 C33 1.39(3) . no
C32 H32 0.9500 . no
C33 H33 0.9500 . no
C34 H34A 0.9800 . no
C34 H34B 0.9800 . no
C34 H34C 0.9800 . no
C35 H35A 0.9800 . no
C35 H35B 0.9800 . no
C35 H35C 0.9800 . no
C36 H36A 0.9800 . no
C36 H36B 0.9800 . no
C36 H36C 0.9800 . no
C38 H38A 0.9800 . no
C38 H38B 0.9800 . no
C38 H38C 0.9800 . no
C39 C40 1.45(4) . no
C40 H40A 0.9800 . no
C40 H40B 0.9800 . no
C40 H40C 0.9800 . no
C41 H41A 0.9800 . no
C41 H41B 0.9800 . no
C41 H41C 0.9800 . no
C42 H42A 0.9800 . no
C42 H42B 0.9800 . no
C42 H42C 0.9800 . no
C43 H43 0.9500 . no
