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#$Date: 2021-11-17 02:07:29 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708848.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_7708848
loop_
_publ_author_name
'Ornelas, Alfredo'
'Arias-Ugarte, Renzo'
'Metta-Magaña, Alejandro J'
'Sharma, Hemant K.'
'Pannell, Keith H.'
_publ_section_title
;
 Hypercoordinated eka-tin materials with dangling aryl-methoxy and
 -methylthio ligands exhibiting intramolecular secondary bonding and aryl
 bond stabilization in reactions with organotin chlorides.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16084
_journal_page_last               16091
_journal_paper_doi               10.1039/d1dt02781f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C26 H24 Pb S'
_chemical_formula_sum            'C26 H24 Pb S'
_chemical_formula_weight         575.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.2220(10)
_cell_angle_beta                 95.6350(10)
_cell_angle_gamma                100.889(2)
_cell_formula_units_Z            4
_cell_length_a                   10.4230(9)
_cell_length_b                   12.2886(10)
_cell_length_c                   17.8414(15)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.675
_cell_measurement_theta_min      2.3195
_cell_volume                     2208.7(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Apex2 v2014.9-0 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (SIEMENS, 1996)'
_computing_publication_material  'Apex3 v2018.1-0 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL--2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL--2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'Bruker D8 SMART'
_diffrn_measurement_device_type  APEX
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26187
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.431
_diffrn_reflns_theta_min         1.160
_diffrn_source                   'fine--focus tube'
_exptl_absorpt_coefficient_mu    7.741
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.124
_refine_diff_density_max         3.082
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         12190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0364P)²+4.7474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8828
_reflns_number_total             12190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02781f2.cif
_cod_data_source_block           1460KP_0mS_a
_cod_database_code               7708848
_shelx_shelxl_version_number     2018/3
_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.
;
_computing_bruker_data_scaling   'SADABS-2016/2 (Bruker AXS Inc.)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.38199(2) 0.09084(2) 0.26522(2) 0.02132(7) Uani 1 1 d . . . . .
Pb2 Pb 0.98242(2) 0.54646(2) 0.23804(2) 0.01995(7) Uani 1 1 d . . . . .
S1 S 0.37764(18) -0.09537(17) 0.41166(12) 0.0364(5) Uani 1 1 d . . . . .
S2 S 0.6618(2) 0.51787(18) 0.11040(13) 0.0434(5) Uani 1 1 d . . . . .
C1 C 0.1925(6) 0.0531(6) 0.3134(4) 0.0214(13) Uani 1 1 d . . . . .
C2 C 0.1491(7) -0.0428(6) 0.3459(4) 0.0273(15) Uani 1 1 d . . . . .
C3 C 0.0315(7) -0.0551(7) 0.3762(4) 0.0337(17) Uani 1 1 d . . . . .
H3 H 0.001260 -0.120502 0.397871 0.040 Uiso 1 1 calc R U . . .
C4 C -0.0433(7) 0.0272(7) 0.3754(4) 0.0360(18) Uani 1 1 d . . . . .
H4 H -0.122810 0.018776 0.397890 0.043 Uiso 1 1 calc R U . . .
C5 C -0.0026(7) 0.1210(7) 0.3419(4) 0.0340(17) Uani 1 1 d . . . . .
H5 H -0.054252 0.176829 0.340320 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1148(6) 0.1324(6) 0.3108(4) 0.0243(14) Uani 1 1 d . . . . .
H6 H 0.142734 0.196266 0.287022 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2263(7) -0.1356(6) 0.3460(4) 0.0316(16) Uani 1 1 d . . . . .
H7A H 0.247953 -0.156022 0.293998 0.038 Uiso 1 1 calc R U . . .
H7B H 0.170785 -0.202625 0.360382 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3056(8) -0.0719(7) 0.4984(5) 0.046(2) Uani 1 1 d . . . . .
H8A H 0.251910 -0.014987 0.494391 0.069 Uiso 1 1 calc R U . . .
H8B H 0.375656 -0.045983 0.541232 0.069 Uiso 1 1 calc R U . . .
H8C H 0.250033 -0.142008 0.506734 0.069 Uiso 1 1 calc R U . . .
C9 C 0.4840(6) -0.0437(6) 0.2266(4) 0.0232(14) Uani 1 1 d . . . . .
C10 C 0.6174(7) -0.0298(6) 0.2526(4) 0.0315(16) Uani 1 1 d . . . . .
H10 H 0.658172 0.032462 0.289859 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6912(7) -0.1042(6) 0.2254(4) 0.0348(18) Uani 1 1 d . . . . .
H11 H 0.782231 -0.092805 0.243634 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6321(8) -0.1963(7) 0.1711(4) 0.0380(18) Uani 1 1 d . . . . .
H12 H 0.682970 -0.246929 0.150897 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4988(8) -0.2133(6) 0.1469(5) 0.0384(19) Uani 1 1 d . . . . .
H13 H 0.456961 -0.277647 0.111628 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4257(8) -0.1367(6) 0.1738(4) 0.0353(17) Uani 1 1 d . . . . .
H14 H 0.334580 -0.148220 0.155881 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3321(6) 0.1693(6) 0.1629(4) 0.0218(13) Uani 1 1 d . . . . .
C16 C 0.3201(7) 0.1087(6) 0.0905(4) 0.0334(17) Uani 1 1 d . . . . .
H16 H 0.336416 0.034812 0.084668 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2844(8) 0.1555(7) 0.0263(4) 0.0378(18) Uani 1 1 d . . . . .
H17 H 0.274282 0.112595 -0.022811 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2633(7) 0.2649(6) 0.0337(4) 0.0348(18) Uani 1 1 d . . . . .
H18 H 0.238890 0.296887 -0.009933 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2786(7) 0.3257(6) 0.1055(4) 0.0296(16) Uani 1 1 d . . . . .
H19 H 0.265645 0.400664 0.111155 0.036 Uiso 1 1 calc R U . . .
C20 C 0.3124(7) 0.2792(6) 0.1693(4) 0.0285(15) Uani 1 1 d . . . . .
H20 H 0.322310 0.322621 0.218300 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5244(6) 0.2142(5) 0.3499(4) 0.0208(13) Uani 1 1 d . . . . .
C22 C 0.6429(7) 0.2674(5) 0.3318(4) 0.0262(15) Uani 1 1 d . . . . .
H22 H 0.665798 0.249491 0.282149 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7296(7) 0.3462(6) 0.3842(4) 0.0309(16) Uani 1 1 d . . . . .
H23 H 0.811313 0.381605 0.370443 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6981(7) 0.3735(6) 0.4558(4) 0.0339(17) Uani 1 1 d . . . . .
H24 H 0.757005 0.428803 0.491576 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5802(8) 0.3201(7) 0.4758(4) 0.0355(18) Uani 1 1 d . . . . .
H25 H 0.557516 0.338401 0.525508 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4949(7) 0.2395(6) 0.4228(4) 0.0300(16) Uani 1 1 d . . . . .
H26 H 0.415028 0.201241 0.437137 0.036 Uiso 1 1 calc R U . . .
C27 C 0.8836(6) 0.3726(5) 0.1862(4) 0.0226(14) Uani 1 1 d . . . . .
C28 C 0.7487(7) 0.3387(6) 0.1623(4) 0.0285(15) Uani 1 1 d . . . . .
C29 C 0.6993(8) 0.2261(6) 0.1287(4) 0.0348(18) Uani 1 1 d . . . . .
H29 H 0.608103 0.201489 0.111202 0.042 Uiso 1 1 calc R U . . .
C30 C 0.7827(9) 0.1520(7) 0.1213(5) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.748160 0.076218 0.099444 0.050 Uiso 1 1 calc R U . . .
C31 C 0.9150(9) 0.1861(7) 0.1450(4) 0.0406(19) Uani 1 1 d . . . . .
H31 H 0.972377 0.134879 0.138978 0.049 Uiso 1 1 calc R U . . .
C32 C 0.9642(8) 0.2966(6) 0.1781(4) 0.0344(17) Uani 1 1 d . . . . .
H32 H 1.055544 0.320132 0.195557 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6531(7) 0.4148(7) 0.1737(5) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.670535 0.453510 0.226867 0.049 Uiso 1 1 calc R U . . .
H33B H 0.562692 0.368813 0.166119 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6268(8) 0.4276(7) 0.0214(5) 0.044(2) Uani 1 1 d . . . . .
H34A H 0.696765 0.385077 0.015723 0.066 Uiso 1 1 calc R U . . .
H34B H 0.621878 0.472422 -0.020108 0.066 Uiso 1 1 calc R U . . .
H34C H 0.542365 0.375534 0.019606 0.066 Uiso 1 1 calc R U . . .
C35 C 1.0152(6) 0.6683(5) 0.1574(4) 0.0247(14) Uani 1 1 d . . . . .
C36 C 1.0034(6) 0.7774(6) 0.1785(4) 0.0262(15) Uani 1 1 d . . . . .
H36 H 0.977132 0.798339 0.226831 0.031 Uiso 1 1 calc R U . . .
C37 C 1.0295(7) 0.8579(6) 0.1301(4) 0.0318(17) Uani 1 1 d . . . . .
H37 H 1.022495 0.933120 0.145620 0.038 Uiso 1 1 calc R U . . .
C38 C 1.0657(7) 0.8264(6) 0.0591(5) 0.0345(18) Uani 1 1 d . . . . .
H38 H 1.082598 0.880230 0.025591 0.041 Uiso 1 1 calc R U . . .
C39 C 1.0774(7) 0.7170(6) 0.0368(4) 0.0315(16) Uani 1 1 d . . . . .
H39 H 1.101629 0.695716 -0.012026 0.038 Uiso 1 1 calc R U . . .
C40 C 1.0534(7) 0.6384(6) 0.0862(4) 0.0290(16) Uani 1 1 d . . . . .
H40 H 1.063169 0.563684 0.071308 0.035 Uiso 1 1 calc R U . . .
C41 C 1.1807(6) 0.5257(5) 0.2839(4) 0.0208(13) Uani 1 1 d . . . . .
C42 C 1.2935(7) 0.5840(6) 0.2584(4) 0.0300(16) Uani 1 1 d . . . . .
H42 H 1.284473 0.632009 0.221304 0.036 Uiso 1 1 calc R U . . .
C43 C 1.4184(7) 0.5722(6) 0.2872(4) 0.0340(17) Uani 1 1 d . . . . .
H43 H 1.493952 0.612199 0.269523 0.041 Uiso 1 1 calc R U . . .
C44 C 1.4333(7) 0.5025(6) 0.3412(4) 0.0318(17) Uani 1 1 d . . . . .
H44 H 1.518611 0.494069 0.360330 0.038 Uiso 1 1 calc R U . . .
C45 C 1.3233(7) 0.4455(6) 0.3670(4) 0.0291(16) Uani 1 1 d . . . . .
H45 H 1.333390 0.398948 0.404910 0.035 Uiso 1 1 calc R U . . .
C46 C 1.1972(6) 0.4553(6) 0.3382(4) 0.0246(14) Uani 1 1 d . . . . .
H46 H 1.122277 0.413844 0.355643 0.030 Uiso 1 1 calc R U . . .
C47 C 0.9017(6) 0.6236(5) 0.3378(4) 0.0234(14) Uani 1 1 d . . . . .
C48 C 0.7901(6) 0.6680(6) 0.3287(5) 0.0363(19) Uani 1 1 d . . . . .
H48 H 0.742509 0.663028 0.279743 0.044 Uiso 1 1 calc R U . . .
C49 C 0.7478(7) 0.7220(6) 0.3952(5) 0.0364(18) Uani 1 1 d . . . . .
H49 H 0.671927 0.754122 0.390201 0.044 Uiso 1 1 calc R U . . .
C50 C 0.8160(7) 0.7279(6) 0.4665(4) 0.0349(18) Uani 1 1 d . . . . .
H50 H 0.786736 0.763644 0.510117 0.042 Uiso 1 1 calc R U . . .
C51 C 0.9268(8) 0.6819(6) 0.4743(4) 0.0330(17) Uani 1 1 d . . . . .
H51 H 0.973704 0.685531 0.523309 0.040 Uiso 1 1 calc R U . . .
C52 C 0.9689(6) 0.6304(6) 0.4105(4) 0.0266(15) Uani 1 1 d . . . . .
H52 H 1.045236 0.598879 0.416232 0.032 Uiso 1 1 calc R U . . .
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'
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
C9 Pb1 C21 106.9(2) . . ?
C9 Pb1 C1 121.1(2) . . ?
C21 Pb1 C1 108.3(2) . . ?
C9 Pb1 C15 106.4(2) . . ?
C21 Pb1 C15 109.9(2) . . ?
C1 Pb1 C15 103.9(2) . . ?
C35 Pb2 C41 106.1(2) . . ?
C35 Pb2 C47 108.9(2) . . ?
C41 Pb2 C47 104.9(2) . . ?
C35 Pb2 C27 115.5(2) . . ?
C41 Pb2 C27 102.8(2) . . ?
C47 Pb2 C27 117.3(2) . . ?
C8 S1 C7 98.1(4) . . ?
C34 S2 C33 99.5(4) . . ?
C6 C1 C2 119.2(6) . . ?
C6 C1 Pb1 116.1(5) . . ?
C2 C1 Pb1 124.7(5) . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 C7 119.2(6) . . ?
C1 C2 C7 121.4(6) . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 118.8(7) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 121.6(7) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C2 C7 S1 112.4(5) . . ?
C2 C7 H7A 109.1 . . ?
S1 C7 H7A 109.1 . . ?
C2 C7 H7B 109.1 . . ?
S1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 118.3(6) . . ?
C14 C9 Pb1 123.7(5) . . ?
C10 C9 Pb1 117.8(5) . . ?
C11 C10 C9 121.5(7) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.8(7) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 119.3(7) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.4(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.8(7) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C20 118.3(6) . . ?
C16 C15 Pb1 120.1(5) . . ?
C20 C15 Pb1 121.7(5) . . ?
C15 C16 C17 120.5(7) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 120.9(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 120.9(7) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C22 C21 C26 118.2(6) . . ?
C22 C21 Pb1 121.7(5) . . ?
C26 C21 Pb1 120.1(5) . . ?
C21 C22 C23 121.4(7) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.6(7) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.6(7) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 121.0(7) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C32 C27 C28 119.9(7) . . ?
C32 C27 Pb2 115.9(5) . . ?
C28 C27 Pb2 124.2(5) . . ?
C27 C28 C29 118.3(7) . . ?
C27 C28 C33 123.1(7) . . ?
C29 C28 C33 118.5(6) . . ?
C30 C29 C28 120.4(7) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.8(8) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.1(8) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C27 C32 C31 121.5(7) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C28 C33 S2 113.5(5) . . ?
C28 C33 H33A 108.9 . . ?
S2 C33 H33A 108.9 . . ?
C28 C33 H33B 108.9 . . ?
S2 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
S2 C34 H34A 109.5 . . ?
S2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 119.0(6) . . ?
C36 C35 Pb2 119.8(5) . . ?
C40 C35 Pb2 121.2(5) . . ?
C35 C36 C37 121.2(7) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 119.2(7) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C37 120.4(7) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.8(7) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C35 120.5(7) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C46 C41 C42 118.3(6) . . ?
C46 C41 Pb2 121.6(5) . . ?
C42 C41 Pb2 120.1(5) . . ?
C43 C42 C41 120.6(7) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.5(7) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.9(7) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 120.3(6) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C48 C47 C52 119.9(7) . . ?
C48 C47 Pb2 121.2(6) . . ?
C52 C47 Pb2 118.8(5) . . ?
C47 C48 C49 118.2(7) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 H48 120.9 . . ?
C50 C49 C48 120.9(7) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 120.0(7) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 119.6(7) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C47 121.4(6) . . ?
C51 C52 H52 119.3 . . ?
C47 C52 H52 119.3 . . ?
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 C9 2.205(6) . ?
Pb1 C21 2.218(6) . ?
Pb1 C1 2.223(6) . ?
Pb1 C15 2.231(6) . ?
Pb2 C35 2.208(6) . ?
Pb2 C41 2.219(6) . ?
Pb2 C47 2.224(7) . ?
Pb2 C27 2.229(6) . ?
S1 C8 1.799(8) . ?
S1 C7 1.817(8) . ?
S2 C34 1.782(8) . ?
S2 C33 1.796(9) . ?
C1 C6 1.381(9) . ?
C1 C2 1.397(9) . ?
C2 C3 1.378(10) . ?
C2 C7 1.515(10) . ?
C3 C4 1.389(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.383(10) . ?
C9 C10 1.393(9) . ?
C10 C11 1.375(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.390(10) . ?
C15 C20 1.397(9) . ?
C16 C17 1.394(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.373(9) . ?
C21 C26 1.377(9) . ?
C22 C23 1.380(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.372(10) . ?
C27 C28 1.396(9) . ?
C28 C29 1.415(10) . ?
C28 C33 1.500(10) . ?
C29 C30 1.376(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.377(9) . ?
C35 C40 1.394(10) . ?
C36 C37 1.399(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.397(9) . ?
C41 C42 1.404(9) . ?
C42 C43 1.392(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.379(9) . ?
C47 C52 1.398(9) . ?
C48 C49 1.435(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
