#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303126.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_4303126
loop_
_publ_author_name
'Eric C. Y. Tam'
'Nick C. Johnstone'
'Lorenzo Ferro'
'Peter B. Hitchcock'
'J. Robin Fulton'
_publ_section_title
;
Carbon Dioxide Activation by "Non-nucleophilic" Lead Alkoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8971
_journal_page_last               8976
_journal_paper_doi               10.1021/ic900134f
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C39 H53 N3 O2 Pb, C5 H12'
_chemical_formula_sum            'C44 H65 N3 O2 Pb'
_chemical_formula_weight         875.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2007-05-03T10:12:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.146(1)
_cell_angle_beta                 95.723(2)
_cell_angle_gamma                112.814(1)
_cell_formula_units_Z            2
_cell_length_a                   11.5616(3)
_cell_length_b                   11.6261(3)
_cell_length_c                   18.2619(4)
_cell_measurement_reflns_used    12010
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     2166.78(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.687574E-1
_diffrn_orient_matrix_UB_12      0.293916E-1
_diffrn_orient_matrix_UB_13      0.106433E-1
_diffrn_orient_matrix_UB_21      -0.606448E-1
_diffrn_orient_matrix_UB_22      -0.701363E-1
_diffrn_orient_matrix_UB_23      -0.453939E-1
_diffrn_orient_matrix_UB_31      -0.277637E-1
_diffrn_orient_matrix_UB_32      -0.601463E-1
_diffrn_orient_matrix_UB_33      0.331038E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23224
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.929
_exptl_absorpt_correction_T_max  0.6485
_exptl_absorpt_correction_T_min  0.4992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.958
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8472
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+1.9436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                7159
_reflns_number_total             8472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900134f_si_002_4.cif
_cod_data_source_block           (7)_may507
_cod_original_cell_volume        2166.78(9)
_cod_database_code               4303126
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb 0.137389(17) 0.083478(17) 0.210101(10) 0.02789(8) Uani 1 1 d . . .
O1 O -0.0760(4) -0.1568(4) 0.1749(2) 0.0481(10) Uani 1 1 d . . .
O2 O -0.0562(4) -0.2938(4) 0.2412(2) 0.0482(10) Uani 1 1 d . . .
N1 N 0.3086(4) 0.2365(4) 0.3068(2) 0.0306(9) Uani 1 1 d . . .
N2 N 0.3015(4) 0.0740(4) 0.1490(2) 0.0303(9) Uani 1 1 d . . .
N3 N 0.1079(4) -0.0949(4) 0.2584(2) 0.0322(10) Uani 1 1 d . . .
C1 C 0.4311(5) 0.2630(5) 0.3102(3) 0.0352(12) Uani 1 1 d . . .
C2 C 0.4830(5) 0.2099(5) 0.2535(3) 0.0368(12) Uani 1 1 d . . .
H2 H 0.5711 0.2295 0.2684 0.044 Uiso 1 1 calc R . .
C3 C 0.4266(5) 0.1325(5) 0.1783(3) 0.0351(12) Uani 1 1 d . . .
C4 C 0.5294(5) 0.3658(6) 0.3798(3) 0.0528(16) Uani 1 1 d . . .
H4A H 0.506 0.4388 0.394 0.079 Uiso 1 1 calc R . .
H4B H 0.6146 0.3965 0.3671 0.079 Uiso 1 1 calc R . .
H4C H 0.5302 0.3277 0.4228 0.079 Uiso 1 1 calc R . .
C5 C 0.5209(5) 0.1188(6) 0.1273(3) 0.0508(16) Uani 1 1 d . . .
H5A H 0.5055 0.0274 0.1103 0.076 Uiso 1 1 calc R . .
H5B H 0.6088 0.1701 0.1564 0.076 Uiso 1 1 calc R . .
H5C H 0.5085 0.1501 0.0826 0.076 Uiso 1 1 calc R . .
C6 C 0.2713(5) 0.3213(5) 0.3597(3) 0.0336(12) Uani 1 1 d . . .
C7 C 0.2554(6) 0.4224(5) 0.3356(3) 0.0425(14) Uani 1 1 d . . .
C8 C 0.2213(7) 0.5062(6) 0.3856(4) 0.0582(19) Uani 1 1 d . . .
H8 H 0.211 0.5754 0.3704 0.07 Uiso 1 1 calc R . .
C9 C 0.2025(7) 0.4909(6) 0.4562(3) 0.0584(18) Uani 1 1 d . . .
H9 H 0.1808 0.5503 0.4899 0.07 Uiso 1 1 calc R . .
C10 C 0.2146(6) 0.3902(5) 0.4788(3) 0.0462(15) Uani 1 1 d . . .
H10 H 0.1994 0.3793 0.5276 0.055 Uiso 1 1 calc R . .
C11 C 0.2490(5) 0.3033(5) 0.4311(3) 0.0345(12) Uani 1 1 d . . .
C12 C 0.2770(7) 0.4464(6) 0.2578(4) 0.0597(19) Uani 1 1 d . . .
H12 H 0.2883 0.3712 0.2266 0.072 Uiso 1 1 calc R . .
C13 C 0.1621(9) 0.4550(9) 0.2153(4) 0.091(3) Uani 1 1 d . . .
H13A H 0.1532 0.5322 0.2428 0.137 Uiso 1 1 calc R . .
H13B H 0.0844 0.3774 0.2119 0.137 Uiso 1 1 calc R . .
H13C H 0.1744 0.461 0.1637 0.137 Uiso 1 1 calc R . .
C14 C 0.3960(10) 0.5668(9) 0.2661(5) 0.104(3) Uani 1 1 d . . .
H14A H 0.4115 0.5755 0.2154 0.156 Uiso 1 1 calc R . .
H14B H 0.4691 0.5609 0.2945 0.156 Uiso 1 1 calc R . .
H14C H 0.3851 0.6425 0.2939 0.156 Uiso 1 1 calc R . .
C15 C 0.2591(6) 0.1924(5) 0.4584(3) 0.0410(13) Uani 1 1 d . . .
H15 H 0.2838 0.1399 0.4173 0.049 Uiso 1 1 calc R . .
C16 C 0.3625(7) 0.2416(7) 0.5318(3) 0.0600(18) Uani 1 1 d . . .
H16A H 0.4449 0.2986 0.5228 0.09 Uiso 1 1 calc R . .
H16B H 0.3703 0.1676 0.5457 0.09 Uiso 1 1 calc R . .
H16C H 0.3381 0.2899 0.5735 0.09 Uiso 1 1 calc R . .
C17 C 0.1314(6) 0.1045(6) 0.4726(4) 0.0599(17) Uani 1 1 d . . .
H17A H 0.1029 0.1553 0.5105 0.09 Uiso 1 1 calc R . .
H17B H 0.1412 0.0355 0.4918 0.09 Uiso 1 1 calc R . .
H17C H 0.0676 0.0659 0.4247 0.09 Uiso 1 1 calc R . .
C18 C 0.2594(5) 0.0098(5) 0.0681(3) 0.0327(12) Uani 1 1 d . . .
C19 C 0.2421(5) 0.0812(5) 0.0177(3) 0.0385(13) Uani 1 1 d . . .
C20 C 0.1977(5) 0.0181(6) -0.0601(3) 0.0462(15) Uani 1 1 d . . .
H20 H 0.184 0.0641 -0.0949 0.055 Uiso 1 1 calc R . .
C21 C 0.1737(6) -0.1102(7) -0.0869(3) 0.0513(16) Uani 1 1 d . . .
H21 H 0.1461 -0.1515 -0.1402 0.062 Uiso 1 1 calc R . .
C22 C 0.1893(6) -0.1790(6) -0.0373(3) 0.0457(14) Uani 1 1 d . . .
H22 H 0.1711 -0.268 -0.0569 0.055 Uiso 1 1 calc R . .
C23 C 0.2309(5) -0.1218(5) 0.0406(3) 0.0376(13) Uani 1 1 d . . .
C24 C 0.2680(6) 0.2252(6) 0.0453(3) 0.0489(15) Uani 1 1 d . . .
H24 H 0.2951 0.2535 0.1023 0.059 Uiso 1 1 calc R . .
C25 C 0.1482(7) 0.2449(8) 0.0247(4) 0.071(2) Uani 1 1 d . . .
H25A H 0.1657 0.336 0.046 0.106 Uiso 1 1 calc R . .
H25B H 0.0794 0.1901 0.0459 0.106 Uiso 1 1 calc R . .
H25C H 0.122 0.2212 -0.031 0.106 Uiso 1 1 calc R . .
C26 C 0.3759(8) 0.3097(8) 0.0123(6) 0.100(3) Uani 1 1 d . . .
H26A H 0.3519 0.2825 -0.0436 0.15 Uiso 1 1 calc R . .
H26B H 0.4544 0.3002 0.0284 0.15 Uiso 1 1 calc R . .
H26C H 0.3905 0.4006 0.0311 0.15 Uiso 1 1 calc R . .
C27 C 0.2449(6) -0.2029(6) 0.0938(3) 0.0496(16) Uani 1 1 d . . .
H27 H 0.2721 -0.1464 0.1475 0.06 Uiso 1 1 calc R . .
C28 C 0.1190(7) -0.3160(7) 0.0875(4) 0.0660(19) Uani 1 1 d . . .
H28A H 0.0509 -0.2858 0.0899 0.099 Uiso 1 1 calc R . .
H28B H 0.1253 -0.3544 0.1298 0.099 Uiso 1 1 calc R . .
H28C H 0.0991 -0.3813 0.0388 0.099 Uiso 1 1 calc R . .
C29 C 0.3489(7) -0.2519(7) 0.0771(4) 0.073(2) Uani 1 1 d . . .
H29A H 0.3609 -0.2972 0.1148 0.11 Uiso 1 1 calc R . .
H29B H 0.4298 -0.1779 0.0804 0.11 Uiso 1 1 calc R . .
H29C H 0.3219 -0.3115 0.0257 0.11 Uiso 1 1 calc R . .
C30 C 0.1837(5) -0.1141(5) 0.3167(3) 0.0336(12) Uani 1 1 d . . .
C31 C 0.1335(6) -0.1709(5) 0.3730(3) 0.0413(13) Uani 1 1 d . . .
H31 H 0.0439 -0.2044 0.3716 0.05 Uiso 1 1 calc R . .
C32 C 0.2157(7) -0.1784(6) 0.4321(3) 0.0536(17) Uani 1 1 d . . .
H32 H 0.1813 -0.2175 0.4703 0.064 Uiso 1 1 calc R . .
C33 C 0.3450(7) -0.1298(6) 0.4349(4) 0.0562(18) Uani 1 1 d . . .
H33 H 0.4001 -0.1343 0.4753 0.067 Uiso 1 1 calc R . .
C34 C 0.3949(6) -0.0743(6) 0.3789(4) 0.0526(16) Uani 1 1 d . . .
H34 H 0.4845 -0.0418 0.3804 0.063 Uiso 1 1 calc R . .
C35 C 0.3154(5) -0.0658(5) 0.3208(3) 0.0415(13) Uani 1 1 d . . .
H35 H 0.3512 -0.0263 0.283 0.05 Uiso 1 1 calc R . .
C36 C -0.0116(5) -0.1799(5) 0.2232(3) 0.0377(13) Uani 1 1 d . . .
C37 C -0.1894(7) -0.3844(6) 0.2066(4) 0.0615(18) Uani 1 1 d . . .
H37 H -0.2361 -0.3377 0.1861 0.074 Uiso 1 1 calc R . .
C38 C -0.2465(9) -0.4343(10) 0.2680(6) 0.130(4) Uani 1 1 d . . .
H38A H -0.2074 -0.4888 0.2836 0.195 Uiso 1 1 calc R . .
H38B H -0.3389 -0.4858 0.2496 0.195 Uiso 1 1 calc R . .
H38C H -0.2314 -0.3614 0.3118 0.195 Uiso 1 1 calc R . .
C39 C -0.1880(9) -0.4857(9) 0.1443(6) 0.143(5) Uani 1 1 d . . .
H39A H -0.137 -0.4458 0.1093 0.214 Uiso 1 1 calc R . .
H39B H -0.2759 -0.5422 0.1165 0.214 Uiso 1 1 calc R . .
H39C H -0.1503 -0.5371 0.1654 0.214 Uiso 1 1 calc R . .
C1S C -0.3549(13) -0.1194(12) 0.2505(7) 0.161(5) Uiso 1 1 d D . .
H1S1 H -0.3527 -0.2026 0.228 0.242 Uiso 1 1 calc R . .
H1S2 H -0.3645 -0.0782 0.2101 0.242 Uiso 1 1 calc R . .
H1S3 H -0.4274 -0.1339 0.2765 0.242 Uiso 1 1 calc R . .
C2S C -0.2303(17) -0.0312(16) 0.3082(11) 0.245(9) Uiso 1 1 d D . .
H2S1 H -0.2248 -0.0659 0.3528 0.294 Uiso 1 1 calc R . .
H2S2 H -0.1556 -0.0249 0.2843 0.294 Uiso 1 1 calc R . .
C3S C -0.232(2) 0.0887(16) 0.3306(14) 0.338(15) Uiso 1 1 d D . .
H3S1 H -0.2404 0.1059 0.3847 0.406 Uiso 1 1 calc R . .
H3S2 H -0.308 0.0873 0.2997 0.406 Uiso 1 1 calc R . .
C4S C -0.121(2) 0.1912(17) 0.3228(13) 0.284(11) Uiso 1 1 d D . .
H4S1 H -0.1142 0.1804 0.2684 0.341 Uiso 1 1 calc R . .
H4S2 H -0.043 0.1932 0.3519 0.341 Uiso 1 1 calc R . .
C5S C -0.1356(15) 0.3099(14) 0.3532(9) 0.193(6) Uiso 1 1 d D . .
H5S1 H -0.0663 0.3833 0.3436 0.29 Uiso 1 1 calc R . .
H5S2 H -0.132 0.3244 0.4084 0.29 Uiso 1 1 calc R . .
H5S3 H -0.2183 0.3021 0.328 0.29 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 0 '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'
O O 0.0106 0.006 '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
N2 Pb N1 82.47(14) . . ?
N2 Pb N3 95.94(14) . . ?
N1 Pb N3 96.84(14) . . ?
C36 O2 C37 116.9(4) . . ?
C1 N1 C6 119.7(4) . . ?
C1 N1 Pb 126.9(3) . . ?
C6 N1 Pb 112.6(3) . . ?
C3 N2 C18 118.6(4) . . ?
C3 N2 Pb 127.2(3) . . ?
C18 N2 Pb 113.8(3) . . ?
C36 N3 C30 124.0(4) . . ?
C36 N3 Pb 103.2(3) . . ?
C30 N3 Pb 132.5(3) . . ?
N1 C1 C2 125.8(5) . . ?
N1 C1 C4 118.9(5) . . ?
C2 C1 C4 115.2(5) . . ?
C1 C2 C3 130.8(5) . . ?
C1 C2 H2 114.6 . . ?
C3 C2 H2 114.6 . . ?
N2 C3 C2 125.4(5) . . ?
N2 C3 C5 119.3(5) . . ?
C2 C3 C5 115.2(5) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 120.6(5) . . ?
C11 C6 N1 122.2(4) . . ?
C7 C6 N1 117.2(5) . . ?
C8 C7 C6 118.3(5) . . ?
C8 C7 C12 118.6(5) . . ?
C6 C7 C12 123.1(5) . . ?
C9 C8 C7 121.4(6) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 120.9(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 118.6(5) . . ?
C10 C11 C15 118.8(5) . . ?
C6 C11 C15 122.7(4) . . ?
C14 C12 C13 110.2(6) . . ?
C14 C12 C7 111.3(6) . . ?
C13 C12 C7 111.2(6) . . ?
C14 C12 H12 108 . . ?
C13 C12 H12 108 . . ?
C7 C12 H12 108 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 111.1(5) . . ?
C11 C15 C16 111.9(5) . . ?
C17 C15 C16 109.3(5) . . ?
C11 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.6(5) . . ?
C23 C18 N2 120.7(4) . . ?
C19 C18 N2 118.6(5) . . ?
C20 C19 C18 118.6(5) . . ?
C20 C19 C24 118.7(5) . . ?
C18 C19 C24 122.7(5) . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.5(6) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 118.4(5) . . ?
C22 C23 C27 119.6(5) . . ?
C18 C23 C27 122.0(5) . . ?
C25 C24 C26 110.0(6) . . ?
C25 C24 C19 111.1(5) . . ?
C26 C24 C19 111.3(5) . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C19 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C23 111.2(5) . . ?
C28 C27 C29 110.1(5) . . ?
C23 C27 C29 111.2(5) . . ?
C28 C27 H27 108.1 . . ?
C23 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 118.4(5) . . ?
C35 C30 N3 118.4(5) . . ?
C31 C30 N3 123.0(5) . . ?
C30 C31 C32 119.8(6) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.5(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.8(6) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.3(6) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C30 121.1(6) . . ?
C34 C35 H35 119.4 . . ?
C30 C35 H35 119.4 . . ?
O1 C36 N3 121.8(5) . . ?
O1 C36 O2 121.7(5) . . ?
N3 C36 O2 116.4(5) . . ?
C39 C37 O2 107.8(6) . . ?
C39 C37 C38 113.0(8) . . ?
O2 C37 C38 106.3(6) . . ?
C39 C37 H37 109.8 . . ?
O2 C37 H37 109.8 . . ?
C38 C37 H37 109.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 106.9(14) . . ?
C3S C2S H2S1 110.3 . . ?
C1S C2S H2S1 110.3 . . ?
C3S C2S H2S2 110.3 . . ?
C1S C2S H2S2 110.3 . . ?
H2S1 C2S H2S2 108.6 . . ?
C2S C3S C4S 113.7(18) . . ?
C2S C3S H3S1 108.8 . . ?
C4S C3S H3S1 108.8 . . ?
C2S C3S H3S2 108.8 . . ?
C4S C3S H3S2 108.8 . . ?
H3S1 C3S H3S2 107.7 . . ?
C3S C4S C5S 106.1(15) . . ?
C3S C4S H4S1 110.5 . . ?
C5S C4S H4S1 110.5 . . ?
C3S C4S H4S2 110.5 . . ?
C5S C4S H4S2 110.5 . . ?
H4S1 C4S H4S2 108.7 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
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
Pb N2 2.321(4) . ?
Pb N1 2.335(4) . ?
Pb N3 2.340(4) . ?
O1 C36 1.236(6) . ?
O2 C36 1.348(6) . ?
O2 C37 1.466(7) . ?
N1 C1 1.319(6) . ?
N1 C6 1.451(6) . ?
N2 C3 1.331(6) . ?
N2 C18 1.445(6) . ?
N3 C36 1.340(6) . ?
N3 C30 1.420(6) . ?
C1 C2 1.399(7) . ?
C1 C4 1.535(7) . ?
C2 C3 1.403(7) . ?
C2 H2 0.95 . ?
C3 C5 1.534(7) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 C11 1.396(7) . ?
C6 C7 1.407(7) . ?
C7 C8 1.390(8) . ?
C7 C12 1.530(8) . ?
C8 C9 1.366(9) . ?
C8 H8 0.95 . ?
C9 C10 1.371(8) . ?
C9 H9 0.95 . ?
C10 C11 1.395(7) . ?
C10 H10 0.95 . ?
C11 C15 1.517(7) . ?
C12 C14 1.500(11) . ?
C12 C13 1.520(10) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C17 1.520(8) . ?
C15 C16 1.543(8) . ?
C15 H15 1 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C23 1.399(7) . ?
C18 C19 1.410(7) . ?
C19 C20 1.395(7) . ?
C19 C24 1.541(8) . ?
C20 C21 1.373(8) . ?
C20 H20 0.95 . ?
C21 C22 1.370(8) . ?
C21 H21 0.95 . ?
C22 C23 1.384(7) . ?
C22 H22 0.95 . ?
C23 C27 1.526(7) . ?
C24 C25 1.512(8) . ?
C24 C26 1.527(10) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C28 1.510(9) . ?
C27 C29 1.547(9) . ?
C27 H27 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C35 1.392(8) . ?
C30 C31 1.393(8) . ?
C31 C32 1.404(8) . ?
C31 H31 0.95 . ?
C32 C33 1.369(10) . ?
C32 H32 0.95 . ?
C33 C34 1.378(9) . ?
C33 H33 0.95 . ?
C34 C35 1.378(8) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C37 C39 1.461(10) . ?
C37 C38 1.468(11) . ?
C37 H37 1 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C1S C2S 1.528(14) . ?
C1S H1S1 0.98 . ?
C1S H1S2 0.98 . ?
C1S H1S3 0.98 . ?
C2S C3S 1.375(15) . ?
C2S H2S1 0.99 . ?
C2S H2S2 0.99 . ?
C3S C4S 1.416(17) . ?
C3S H3S1 0.99 . ?
C3S H3S2 0.99 . ?
C4S C5S 1.456(15) . ?
C4S H4S1 0.99 . ?
C4S H4S2 0.99 . ?
C5S H5S1 0.98 . ?
C5S H5S2 0.98 . ?
C5S H5S3 0.98 . ?
