#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:12:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179444 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/41/4334163.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_4334163
loop_
_publ_author_name
'Brian D. Rekken'
'Thomas M. Brown'
'Marilyn M. Olmstead'
'James C. Fettinger'
'Philip P. Power'
_publ_section_title
;
 Stable Plumbylene Dichalcogenolate Monomers with Large Differences in
 Their Interligand Angles and the Synthesis and Characterization of a
 Monothiolato Pb(II) Bromide and Lithium Trithiolato Plumbate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3054
_journal_page_last               3062
_journal_paper_doi               10.1021/ic302513c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C72 H75 Pb S3 Li, 2(C7 H8)'
_chemical_formula_sum            'C86 H91 Li Pb S3'
_chemical_formula_weight         1434.89
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 108.5190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2474(5)
_cell_length_b                   20.2689(7)
_cell_length_c                   13.9860(5)
_cell_measurement_reflns_used    9720
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.53
_cell_volume                     3560.9(2)
_computing_cell_refinement       'SAINT (8.27b) (Bruker, 2012)'
_computing_data_collection       'Apex2 (2010-7) (Bruker, 2010)'
_computing_data_reduction        'SAINT (8.27b) (Bruker, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31827
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.529
_exptl_absorpt_coefficient_mu    2.502
_exptl_absorpt_correction_T_max  0.7920
_exptl_absorpt_correction_T_min  0.4491
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       Block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0181P)²+2.1401P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7859
_reflns_number_total             8385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic302513c_si_002_2.cif
_cod_data_source_block           BDR88FMI
_cod_database_code               4334163
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.410
_shelx_estimated_absorpt_t_max   0.705
_shelxl_version_number           2012-6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.66816(2) 0.33754(2) 0.30391(2) 0.01588(3) Uani 0.5 1 d . . P . .
Li1 Li 0.6672(7) 0.1047(9) 0.3009(7) 0.093(4) Uani 0.5 1 d . . P . .
S1 S 0.76895(4) 0.2500 0.44551(4) 0.01868(10) Uani 1 2 d S T P . .
S2 S 0.51090(4) 0.2500 0.28149(4) 0.01851(10) Uani 1 2 d S T P . .
S3 S 0.72045(4) 0.2500 0.18501(4) 0.01829(10) Uani 1 2 d S T P . .
C1 C 0.74455(16) 0.2500 0.56352(15) 0.0181(4) Uani 1 2 d S T P . .
C2 C 0.73882(12) 0.30993(7) 0.61282(11) 0.0203(3) Uani 1 1 d . . . . .
C3 C 0.72899(14) 0.30885(8) 0.70921(12) 0.0268(3) Uani 1 1 d . . . . .
H3 H 0.7255 0.3494 0.7421 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7243(2) 0.2500 0.75797(18) 0.0301(5) Uani 1 2 d S T P . .
H4 H 0.7179 0.2500 0.8237 0.036 Uiso 1 2 calc R U P . .
C5 C 0.74571(12) 0.37603(7) 0.56795(11) 0.0204(3) Uani 1 1 d . . . . .
C6 C 0.84530(13) 0.40553(8) 0.58343(12) 0.0234(3) Uani 1 1 d . . . . .
C7 C 0.84957(13) 0.47028(8) 0.55094(12) 0.0255(3) Uani 1 1 d . . . . .
H7 H 0.9170 0.4906 0.5623 0.031 Uiso 1 1 calc R U . . .
C8 C 0.75776(14) 0.50589(7) 0.50229(12) 0.0250(3) Uani 1 1 d . . . . .
C9 C 0.65988(13) 0.47493(8) 0.48506(12) 0.0248(3) Uani 1 1 d . . . . .
H9 H 0.5967 0.4982 0.4502 0.030 Uiso 1 1 calc R U . . .
C10 C 0.65201(12) 0.41059(7) 0.51763(11) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.54433(13) 0.37908(8) 0.49894(13) 0.0267(3) Uani 1 1 d . . . . .
H11A H 0.4886 0.4104 0.4638 0.040 Uiso 1 1 calc R U . . .
H11B H 0.5353 0.3668 0.5635 0.040 Uiso 1 1 calc R U . . .
H11C H 0.5392 0.3395 0.4574 0.040 Uiso 1 1 calc R U . . .
C12 C 0.94669(13) 0.36800(8) 0.63436(14) 0.0304(4) Uani 1 1 d . . . . .
H12A H 1.0080 0.3973 0.6438 0.046 Uiso 1 1 calc R U . . .
H12B H 0.9523 0.3305 0.5922 0.046 Uiso 1 1 calc R U . . .
H12C H 0.9455 0.3519 0.7001 0.046 Uiso 1 1 calc R U . . .
C13 C 0.76483(16) 0.57668(8) 0.47074(14) 0.0333(4) Uani 1 1 d . . . . .
H13A H 0.7755 0.6058 0.5291 0.050 Uiso 1 1 calc R U . . .
H13B H 0.6987 0.5888 0.4181 0.050 Uiso 1 1 calc R U . . .
H13C H 0.8249 0.5814 0.4446 0.050 Uiso 1 1 calc R U . . .
C14 C 0.40356(15) 0.2500 0.16636(15) 0.0176(4) Uani 1 2 d S T P . .
C15 C 0.35841(11) 0.30987(7) 0.12163(11) 0.0186(3) Uani 1 1 d . . . . .
C16 C 0.26897(12) 0.30871(8) 0.03507(12) 0.0233(3) Uani 1 1 d . . . . .
H16 H 0.2386 0.3492 0.0054 0.028 Uiso 1 1 calc R U . . .
C17 C 0.22366(17) 0.2500 -0.00833(17) 0.0256(5) Uani 1 2 d S T P . .
H17 H 0.1626 0.2500 -0.0668 0.031 Uiso 1 2 calc R U P . .
C18 C 0.40147(11) 0.37656(7) 0.16003(11) 0.0192(3) Uani 1 1 d . . . . .
C19 C 0.46833(11) 0.40904(8) 0.11477(11) 0.0202(3) Uani 1 1 d . . . . .
C20 C 0.49809(12) 0.47415(8) 0.14238(12) 0.0228(3) Uani 1 1 d . . . . .
H20 H 0.5437 0.4962 0.1123 0.027 Uiso 1 1 calc R U . . .
C21 C 0.46301(12) 0.50776(8) 0.21255(12) 0.0230(3) Uani 1 1 d . . . . .
C22 C 0.39844(12) 0.47416(8) 0.25777(12) 0.0231(3) Uani 1 1 d . . . . .
H22 H 0.3748 0.4962 0.3067 0.028 Uiso 1 1 calc R U . . .
C23 C 0.36753(12) 0.40885(8) 0.23307(11) 0.0216(3) Uani 1 1 d . . . . .
C24 C 0.50664(12) 0.37492(8) 0.03674(12) 0.0231(3) Uani 1 1 d . . . . .
H24A H 0.5521 0.4051 0.0138 0.035 Uiso 1 1 calc R U . . .
H24B H 0.4453 0.3620 -0.0207 0.035 Uiso 1 1 calc R U . . .
H24C H 0.5475 0.3355 0.0665 0.035 Uiso 1 1 calc R U . . .
C25 C 0.49326(14) 0.57907(8) 0.23821(13) 0.0295(4) Uani 1 1 d . . . . .
H25A H 0.4616 0.5945 0.2887 0.044 Uiso 0.5 1 calc R U P . .
H25B H 0.4669 0.6061 0.1772 0.044 Uiso 0.5 1 calc R U P . .
H25C H 0.5709 0.5829 0.2654 0.044 Uiso 0.5 1 calc R U P . .
H25D H 0.5380 0.5945 0.1988 0.044 Uiso 0.5 1 calc R U P . .
H25E H 0.5327 0.5829 0.3103 0.044 Uiso 0.5 1 calc R U P . .
H25F H 0.4287 0.6061 0.2221 0.044 Uiso 0.5 1 calc R U P . .
C26 C 0.29712(13) 0.37412(9) 0.28345(13) 0.0274(3) Uani 1 1 d . . . . .
H26A H 0.2768 0.4051 0.3280 0.041 Uiso 1 1 calc R U . . .
H26B H 0.3359 0.3369 0.3231 0.041 Uiso 1 1 calc R U . . .
H26C H 0.2330 0.3579 0.2319 0.041 Uiso 1 1 calc R U . . .
C27 C 0.85266(16) 0.2500 0.17883(16) 0.0189(4) Uani 1 2 d S T P . .
C28 C 0.90428(11) 0.30984(8) 0.17327(12) 0.0214(3) Uani 1 1 d . . . . .
C29 C 1.00593(13) 0.30869(9) 0.16310(13) 0.0283(3) Uani 1 1 d . . . . .
H29 H 1.0406 0.3492 0.1594 0.034 Uiso 1 1 calc R U . . .
C30 C 1.05691(18) 0.2500 0.1584(2) 0.0318(5) Uani 1 2 d S T P . .
H30 H 1.1262 0.2500 0.1519 0.038 Uiso 1 2 calc R U P . .
C31 C 0.85735(11) 0.37625(8) 0.17842(12) 0.0211(3) Uani 1 1 d . . . . .
C32 C 0.88446(12) 0.40947(8) 0.27108(12) 0.0222(3) Uani 1 1 d . . . . .
C33 C 0.85029(13) 0.47419(8) 0.27399(12) 0.0257(3) Uani 1 1 d . . . . .
H33 H 0.8672 0.4964 0.3370 0.031 Uiso 1 1 calc R U . . .
C34 C 0.79172(13) 0.50713(8) 0.18627(13) 0.0265(3) Uani 1 1 d . . . . .
C35 C 0.76426(12) 0.47304(8) 0.09557(12) 0.0261(3) Uani 1 1 d . . . . .
H35 H 0.7227 0.4947 0.0357 0.031 Uiso 1 1 calc R U . . .
C36 C 0.79597(12) 0.40790(8) 0.08978(12) 0.0243(3) Uani 1 1 d . . . . .
C37 C 0.95337(13) 0.37622(8) 0.36610(12) 0.0273(3) Uani 1 1 d . . . . .
H37A H 1.0256 0.3708 0.3626 0.041 Uiso 1 1 calc R U . . .
H37B H 0.9235 0.3328 0.3726 0.041 Uiso 1 1 calc R U . . .
H37C H 0.9556 0.4034 0.4246 0.041 Uiso 1 1 calc R U . . .
C38 C 0.76271(16) 0.57909(9) 0.18978(15) 0.0370(4) Uani 1 1 d . . . . .
H38A H 0.8219 0.6067 0.1858 0.056 Uiso 1 1 calc R U . . .
H38B H 0.7483 0.5881 0.2531 0.056 Uiso 1 1 calc R U . . .
H38C H 0.6991 0.5890 0.1327 0.056 Uiso 1 1 calc R U . . .
C39 C 0.76710(14) 0.37290(9) -0.01026(13) 0.0316(4) Uani 1 1 d . . . . .
H39A H 0.7259 0.4027 -0.0636 0.047 Uiso 1 1 calc R U . . .
H39B H 0.7244 0.3337 -0.0082 0.047 Uiso 1 1 calc R U . . .
H39C H 0.8322 0.3595 -0.0240 0.047 Uiso 1 1 calc R U . . .
C41 C 1.0384(3) 0.50408(19) 1.0640(3) 0.0292(7) Uani 0.5 1 d . . P A -1
C42 C 0.9548(10) 0.5395(6) 1.0023(11) 0.047(2) Uani 0.5 1 d . . P A -1
H42 H 0.9344 0.5785 1.0288 0.056 Uiso 0.5 1 calc R U P A -1
C43 C 0.8997(4) 0.5229(2) 0.9070(4) 0.0496(12) Uani 0.5 1 d . . P A -1
H43 H 0.8411 0.5489 0.8687 0.060 Uiso 0.5 1 calc R U P A -1
C44 C 0.9297(5) 0.4678(4) 0.8661(4) 0.0498(17) Uani 0.5 1 d . . P A -1
H44 H 0.8927 0.4557 0.7983 0.060 Uiso 0.5 1 calc R U P A -1
C45 C 1.0138(4) 0.4296(2) 0.9234(3) 0.0475(10) Uani 0.5 1 d . . P A -1
H45 H 1.0341 0.3910 0.8956 0.057 Uiso 0.5 1 calc R U P A -1
C46 C 1.0662(9) 0.4474(5) 1.0180(9) 0.0348(17) Uani 0.5 1 d . . P A -1
H46 H 1.1244 0.4211 1.0563 0.042 Uiso 0.5 1 calc R U P A -1
C47 C 1.0960(5) 0.5224(4) 1.1720(4) 0.0473(15) Uani 0.5 1 d . . P A -1
H47A H 1.0596 0.5024 1.2159 0.071 Uiso 0.5 1 calc R U P A -1
H47B H 1.0965 0.5705 1.1792 0.071 Uiso 0.5 1 calc R U P A -1
H47C H 1.1694 0.5061 1.1911 0.071 Uiso 0.5 1 calc R U P A -1
C51 C 0.3232(2) 0.2500 0.67722(19) 0.0324(5) Uani 1 2 d S T P . .
C52 C 0.2130(2) 0.2500 0.6369(2) 0.0360(6) Uani 1 2 d S T P . .
H52 H 0.1713 0.2500 0.6810 0.043 Uiso 1 2 calc R U P . .
C53 C 0.1627(2) 0.2500 0.5334(2) 0.0362(6) Uani 1 2 d S T P . .
H53 H 0.0872 0.2500 0.5072 0.043 Uiso 1 2 calc R U P . .
C54 C 0.2228(2) 0.2500 0.4683(2) 0.0356(6) Uani 1 2 d S T P . .
H54 H 0.1886 0.2500 0.3974 0.043 Uiso 1 2 calc R U P . .
C55 C 0.3330(2) 0.2500 0.5072(2) 0.0342(6) Uani 1 2 d S T P . .
H55 H 0.3746 0.2500 0.4630 0.041 Uiso 1 2 calc R U P . .
C56 C 0.3824(2) 0.2500 0.6107(2) 0.0315(5) Uani 1 2 d S T P . .
H56 H 0.4580 0.2500 0.6367 0.038 Uiso 1 2 calc R U P . .
C57 C 0.3774(3) 0.2500 0.7897(2) 0.0431(7) Uani 1 2 d S T P . .
H57A H 0.4502 0.2333 0.8047 0.065 Uiso 0.5 1 calc R U P . .
H57B H 0.3378 0.2216 0.8220 0.065 Uiso 0.5 1 calc R U P . .
H57C H 0.3795 0.2951 0.8156 0.065 Uiso 0.5 1 calc R U P . .
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'
S S 0.1246 0.1234 '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'
Li Li -0.0003 0.0001 '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
Li1 Pb1 S3 130.1(4) 4_565 .
Li1 Pb1 S2 131.2(5) 4_565 .
S3 Pb1 S2 80.375(13) . .
Li1 Pb1 S1 133.3(5) 4_565 .
S3 Pb1 S1 81.559(13) . .
S2 Pb1 S1 80.458(13) . .
Li1 Pb1 Pb1 178.1(5) 4_565 4_565
S3 Pb1 Pb1 48.338(8) . 4_565
S2 Pb1 Pb1 48.507(8) . 4_565
S1 Pb1 Pb1 48.510(8) . 4_565
C1 S1 Pb1 119.40(5) . .
C1 S1 Pb1 119.40(5) . 4_565
Pb1 S1 Pb1 82.981(15) . 4_565
C14 S2 Pb1 118.34(4) . .
C14 S2 Pb1 118.34(4) . 4_565
Pb1 S2 Pb1 82.987(15) . 4_565
C27 S3 Pb1 118.95(5) . 4_565
C27 S3 Pb1 118.95(5) . .
Pb1 S3 Pb1 83.322(15) 4_565 .
C2 C1 C2 118.88(19) 4_565 .
C2 C1 S1 120.47(9) 4_565 .
C2 C1 S1 120.47(9) . .
C3 C2 C1 119.66(14) . .
C3 C2 C5 117.17(13) . .
C1 C2 C5 123.15(13) . .
C4 C3 C2 121.46(15) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C3 118.9(2) 4_565 .
C3 C4 H4 120.6 4_565 .
C3 C4 H4 120.6 . .
C6 C5 C10 120.24(14) . .
C6 C5 C2 119.85(13) . .
C10 C5 C2 119.70(14) . .
C7 C6 C5 118.97(14) . .
C7 C6 C12 120.34(15) . .
C5 C6 C12 120.70(14) . .
C8 C7 C6 121.82(15) . .
C8 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C9 C8 C7 118.19(14) . .
C9 C8 C13 121.20(15) . .
C7 C8 C13 120.60(16) . .
C8 C9 C10 121.81(15) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C9 C10 C5 118.93(15) . .
C9 C10 C11 120.24(14) . .
C5 C10 C11 120.83(14) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C6 C12 H12A 109.5 . .
C6 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C6 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C15 118.97(18) . 4_565
C15 C14 S2 120.47(9) . .
C15 C14 S2 120.47(9) 4_565 .
C16 C15 C14 119.55(14) . .
C16 C15 C18 116.52(13) . .
C14 C15 C18 123.92(13) . .
C17 C16 C15 121.62(15) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C16 118.7(2) . 4_565
C16 C17 H17 120.7 . .
C16 C17 H17 120.7 4_565 .
C23 C18 C19 120.22(14) . .
C23 C18 C15 120.56(13) . .
C19 C18 C15 118.93(13) . .
C20 C19 C18 118.77(14) . .
C20 C19 C24 120.18(14) . .
C18 C19 C24 121.05(14) . .
C21 C20 C19 122.01(14) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C20 C21 C22 118.17(14) . .
C20 C21 C25 120.87(15) . .
C22 C21 C25 120.96(15) . .
C21 C22 C23 121.71(14) . .
C21 C22 H22 119.1 . .
C23 C22 H22 119.1 . .
C22 C23 C18 119.08(14) . .
C22 C23 C26 120.19(14) . .
C18 C23 C26 120.72(14) . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C21 C25 H25D 109.5 . .
H25A C25 H25D 141.1 . .
H25B C25 H25D 56.3 . .
H25C C25 H25D 56.3 . .
C21 C25 H25E 109.5 . .
H25A C25 H25E 56.3 . .
H25B C25 H25E 141.1 . .
H25C C25 H25E 56.3 . .
H25D C25 H25E 109.5 . .
C21 C25 H25F 109.5 . .
H25A C25 H25F 56.3 . .
H25B C25 H25F 56.3 . .
H25C C25 H25F 141.1 . .
H25D C25 H25F 109.5 . .
H25E C25 H25F 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C28 119.16(19) . 4_565
C28 C27 S3 120.37(9) . .
C28 C27 S3 120.36(9) 4_565 .
C29 C28 C27 119.47(15) . .
C29 C28 C31 116.67(14) . .
C27 C28 C31 123.86(13) . .
C30 C29 C28 121.40(16) . .
C30 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
C29 C30 C29 119.1(2) . 4_565
C29 C30 H30 120.4 . .
C29 C30 H30 120.4 4_565 .
C32 C31 C36 120.22(15) . .
C32 C31 C28 119.27(13) . .
C36 C31 C28 120.17(14) . .
C33 C32 C31 119.29(14) . .
C33 C32 C37 120.38(15) . .
C31 C32 C37 120.30(14) . .
C32 C33 C34 121.33(15) . .
C32 C33 H33 119.3 . .
C34 C33 H33 119.3 . .
C35 C34 C33 118.46(15) . .
C35 C34 C38 120.93(15) . .
C33 C34 C38 120.57(16) . .
C34 C35 C36 121.85(15) . .
C34 C35 H35 119.1 . .
C36 C35 H35 119.1 . .
C35 C36 C31 118.80(15) . .
C35 C36 C39 120.49(15) . .
C31 C36 C39 120.69(15) . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C34 C38 H38A 109.5 . .
C34 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C34 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C42 C41 C46 114.3(11) . .
C42 C41 C47 123.6(8) . .
C46 C41 C47 122.1(6) . .
C43 C42 C41 124.7(11) . .
C43 C42 H42 117.6 . .
C41 C42 H42 117.6 . .
C42 C43 C44 118.7(6) . .
C42 C43 H43 120.7 . .
C44 C43 H43 120.7 . .
C43 C44 C45 120.0(5) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C46 C45 C44 119.6(6) . .
C46 C45 H45 120.2 . .
C44 C45 H45 120.2 . .
C45 C46 C41 122.6(6) . .
C45 C46 H46 118.7 . .
C41 C46 H46 118.7 . .
C41 C47 H47A 109.5 . .
C41 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C41 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C52 C51 C56 118.1(2) . .
C52 C51 C57 121.0(3) . .
C56 C51 C57 120.9(3) . .
C51 C52 C53 121.2(3) . .
C51 C52 H52 119.4 . .
C53 C52 H52 119.4 . .
C54 C53 C52 120.0(3) . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 119.6(3) . .
C53 C54 H54 120.2 . .
C55 C54 H54 120.2 . .
C56 C55 C54 119.9(3) . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C56 C51 121.1(3) . .
C55 C56 H56 119.4 . .
C51 C56 H56 119.4 . .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 Li1 1.171(18) 4_565
Pb1 S3 2.6693(4) .
Pb1 S2 2.6781(4) .
Pb1 S1 2.6783(4) .
Pb1 Pb1 3.5487(3) 4_565
Li1 Pb1 1.171(18) 4_565
S1 C1 1.780(2) .
S1 Pb1 2.6783(4) 4_565
S2 C14 1.778(2) .
S2 Pb1 2.6781(4) 4_565
S3 C27 1.781(2) .
S3 Pb1 2.6693(4) 4_565
C1 C2 1.4105(18) 4_565
C1 C2 1.4106(18) .
C2 C3 1.395(2) .
C2 C5 1.495(2) .
C3 C4 1.385(2) .
C3 H3 0.9500 .
C4 C3 1.385(2) 4_565
C4 H4 0.9500 .
C5 C6 1.401(2) .
C5 C10 1.404(2) .
C6 C7 1.396(2) .
C6 C12 1.511(2) .
C7 C8 1.392(2) .
C7 H7 0.9500 .
C8 C9 1.391(2) .
C8 C13 1.513(2) .
C9 C10 1.396(2) .
C9 H9 0.9500 .
C10 C11 1.508(2) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.4086(18) .
C14 C15 1.4086(18) 4_565
C15 C16 1.399(2) .
C15 C18 1.499(2) .
C16 C17 1.3832(19) .
C16 H16 0.9500 .
C17 C16 1.3833(19) 4_565
C17 H17 0.9500 .
C18 C23 1.402(2) .
C18 C19 1.405(2) .
C19 C20 1.396(2) .
C19 C24 1.510(2) .
C20 C21 1.390(2) .
C20 H20 0.9500 .
C21 C22 1.393(2) .
C21 C25 1.512(2) .
C22 C23 1.396(2) .
C22 H22 0.9500 .
C23 C26 1.510(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25 H25D 0.9800 .
C25 H25E 0.9800 .
C25 H25F 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.4066(18) .
C27 C28 1.4066(18) 4_565
C28 C29 1.399(2) .
C28 C31 1.494(2) .
C29 C30 1.380(2) .
C29 H29 0.9500 .
C30 C29 1.380(2) 4_565
C30 H30 0.9500 .
C31 C32 1.402(2) .
C31 C36 1.403(2) .
C32 C33 1.393(2) .
C32 C37 1.511(2) .
C33 C34 1.396(2) .
C33 H33 0.9500 .
C34 C35 1.388(2) .
C34 C38 1.513(2) .
C35 C36 1.396(2) .
C35 H35 0.9500 .
C36 C39 1.506(2) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C41 C42 1.370(9) .
C41 C46 1.420(12) .
C41 C47 1.507(6) .
C42 C43 1.343(16) .
C42 H42 0.9500 .
C43 C44 1.370(10) .
C43 H43 0.9500 .
C44 C45 1.384(8) .
C44 H44 0.9500 .
C45 C46 1.334(14) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C51 C52 1.387(4) .
C51 C56 1.395(4) .
C51 C57 1.508(4) .
C52 C53 1.388(4) .
C52 H52 0.9500 .
C53 C54 1.387(4) .
C53 H53 0.9500 .
C54 C55 1.387(4) .
C54 H54 0.9500 .
C55 C56 1.386(4) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Pb1 S1 C1 C2 141.96(13) . 4_565
Pb1 S1 C1 C2 42.95(18) 4_565 4_565
Pb1 S1 C1 C2 -42.95(18) . .
Pb1 S1 C1 C2 -141.96(13) 4_565 .
C2 C1 C2 C3 0.8(3) 4_565 .
S1 C1 C2 C3 -174.39(13) . .
C2 C1 C2 C5 179.07(11) 4_565 .
S1 C1 C2 C5 3.9(2) . .
C1 C2 C3 C4 -0.3(3) . .
C5 C2 C3 C4 -178.63(18) . .
C2 C3 C4 C3 -0.3(4) . 4_565
C3 C2 C5 C6 90.17(18) . .
C1 C2 C5 C6 -88.2(2) . .
C3 C2 C5 C10 -84.57(18) . .
C1 C2 C5 C10 97.10(19) . .
C10 C5 C6 C7 2.0(2) . .
C2 C5 C6 C7 -172.72(14) . .
C10 C5 C6 C12 -177.94(15) . .
C2 C5 C6 C12 7.3(2) . .
C5 C6 C7 C8 -1.0(2) . .
C12 C6 C7 C8 178.93(15) . .
C6 C7 C8 C9 -0.9(2) . .
C6 C7 C8 C13 178.15(15) . .
C7 C8 C9 C10 1.8(2) . .
C13 C8 C9 C10 -177.19(15) . .
C8 C9 C10 C5 -0.9(2) . .
C8 C9 C10 C11 179.05(15) . .
C6 C5 C10 C9 -1.1(2) . .
C2 C5 C10 C9 173.64(13) . .
C6 C5 C10 C11 179.01(14) . .
C2 C5 C10 C11 -6.3(2) . .
Pb1 S2 C14 C15 -43.02(17) . .
Pb1 S2 C14 C15 -140.68(12) 4_565 .
Pb1 S2 C14 C15 140.69(12) . 4_565
Pb1 S2 C14 C15 43.02(17) 4_565 4_565
C15 C14 C15 C16 1.1(3) 4_565 .
S2 C14 C15 C16 -175.28(12) . .
C15 C14 C15 C18 -177.82(11) 4_565 .
S2 C14 C15 C18 5.8(2) . .
C14 C15 C16 C17 -0.3(2) . .
C18 C15 C16 C17 178.68(16) . .
C15 C16 C17 C16 -0.5(3) . 4_565
C16 C15 C18 C23 92.37(17) . .
C14 C15 C18 C23 -88.72(19) . .
C16 C15 C18 C19 -81.46(17) . .
C14 C15 C18 C19 97.46(19) . .
C23 C18 C19 C20 -1.3(2) . .
C15 C18 C19 C20 172.50(13) . .
C23 C18 C19 C24 179.39(13) . .
C15 C18 C19 C24 -6.8(2) . .
C18 C19 C20 C21 -0.5(2) . .
C24 C19 C20 C21 178.82(14) . .
C19 C20 C21 C22 1.6(2) . .
C19 C20 C21 C25 -177.75(14) . .
C20 C21 C22 C23 -1.0(2) . .
C25 C21 C22 C23 178.35(14) . .
C21 C22 C23 C18 -0.7(2) . .
C21 C22 C23 C26 -179.78(14) . .
C19 C18 C23 C22 1.9(2) . .
C15 C18 C23 C22 -171.83(13) . .
C19 C18 C23 C26 -179.02(14) . .
C15 C18 C23 C26 7.2(2) . .
Pb1 S3 C27 C28 -141.37(13) 4_565 .
Pb1 S3 C27 C28 -42.51(18) . .
Pb1 S3 C27 C28 42.50(18) 4_565 4_565
Pb1 S3 C27 C28 141.37(13) . 4_565
C28 C27 C28 C29 -0.5(3) 4_565 .
S3 C27 C28 C29 -176.64(14) . .
C28 C27 C28 C31 -179.94(11) 4_565 .
S3 C27 C28 C31 3.9(2) . .
C27 C28 C29 C30 0.0(3) . .
C31 C28 C29 C30 179.53(18) . .
C28 C29 C30 C29 0.4(4) . 4_565
C29 C28 C31 C32 -83.39(19) . .
C27 C28 C31 C32 96.1(2) . .
C29 C28 C31 C36 89.90(18) . .
C27 C28 C31 C36 -90.6(2) . .
C36 C31 C32 C33 -0.3(2) . .
C28 C31 C32 C33 172.97(14) . .
C36 C31 C32 C37 -178.11(14) . .
C28 C31 C32 C37 -4.8(2) . .
C31 C32 C33 C34 -1.5(2) . .
C37 C32 C33 C34 176.29(15) . .
C32 C33 C34 C35 2.5(2) . .
C32 C33 C34 C38 -175.17(15) . .
C33 C34 C35 C36 -1.7(2) . .
C38 C34 C35 C36 175.92(16) . .
C34 C35 C36 C31 0.0(2) . .
C34 C35 C36 C39 -178.47(15) . .
C32 C31 C36 C35 1.1(2) . .
C28 C31 C36 C35 -172.17(13) . .
C32 C31 C36 C39 179.51(14) . .
C28 C31 C36 C39 6.3(2) . .
C46 C41 C42 C43 1.7(19) . .
C47 C41 C42 C43 -177.5(8) . .
C41 C42 C43 C44 -1.8(15) . .
C42 C43 C44 C45 1.4(10) . .
C43 C44 C45 C46 -0.9(10) . .
C44 C45 C46 C41 0.9(13) . .
C42 C41 C46 C45 -1.2(17) . .
C47 C41 C46 C45 178.0(7) . .
C56 C51 C52 C53 0.000(1) . .
C57 C51 C52 C53 180.000(1) . .
C51 C52 C53 C54 0.000(1) . .
C52 C53 C54 C55 0.000(1) . .
C53 C54 C55 C56 0.000(1) . .
C54 C55 C56 C51 0.000(1) . .
C52 C51 C56 C55 0.000(1) . .
C57 C51 C56 C55 180.000(1) . .
