#------------------------------------------------------------------------------
#$Date: 2021-11-17 02:07:29 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708849.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_7708849
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 O Pb'
_chemical_formula_sum            'C26 H24 O Pb'
_chemical_formula_weight         559.64
_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
_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                101.4870(10)
_cell_angle_beta                 95.0070(10)
_cell_angle_gamma                102.1170(10)
_cell_formula_units_Z            4
_cell_length_a                   10.2042(2)
_cell_length_b                   12.4317(3)
_cell_length_c                   17.7441(4)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.325
_cell_measurement_theta_min      2.2325
_cell_volume                     2137.05(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 V2018.7--2'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (SIEMENS, 1996)'
_computing_publication_material  'Apex3 v2018.7--2 (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'HELIOS multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            136896
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.785
_diffrn_reflns_theta_min         2.060
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    7.907
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.5317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    Not-measured
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.077
_refine_diff_density_max         3.237
_refine_diff_density_min         -2.455
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         22964
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0303
_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)+(0.0161P)²+3.7178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16924
_reflns_number_total             22964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02781f2.cif
_cod_data_source_block           01V00507KP_0m_a
_cod_original_cell_volume        2137.04(8)
_cod_database_code               7708849
_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 0.11949(2) 0.91981(2) 0.23925(2) 0.01840(2) Uani 1 1 d . . . . .
O1 O 0.1070(2) 1.02849(18) 0.10317(13) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.3093(3) 0.9520(2) 0.18679(15) 0.0200(4) Uani 1 1 d . . . . .
C2 C 0.3367(3) 1.0269(2) 0.13796(16) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.4580(3) 1.0390(2) 0.10631(18) 0.0275(6) Uani 1 1 d . . . . .
H3 H 0.476844 1.089769 0.072971 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5513(3) 0.9776(3) 0.12307(19) 0.0303(6) Uani 1 1 d . . . . .
H4 H 0.633619 0.986655 0.101253 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5251(3) 0.9034(3) 0.17137(18) 0.0285(6) Uani 1 1 d . . . . .
H5 H 0.589096 0.861575 0.183026 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4040(3) 0.8906(2) 0.20279(16) 0.0227(5) Uani 1 1 d . . . . .
H6 H 0.385536 0.839122 0.235689 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2397(3) 1.0977(2) 0.12098(19) 0.0289(6) Uani 1 1 d . . . . .
H7A H 0.244864 1.159640 0.166681 0.035 Uiso 1 1 calc R U . . .
H7AB H 0.263833 1.131498 0.076574 0.035 Uiso 1 1 calc R U . . .
C52 C 0.5613(3) 0.6266(2) 0.58850(17) 0.0280(6) Uani 1 1 d . . . . .
H52 H 0.573230 0.551927 0.573162 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0083(4) 1.0915(3) 0.0918(2) 0.0389(8) Uani 1 1 d . . . . .
H8A H 0.025765 1.127379 0.048117 0.058 Uiso 1 1 calc R U . . .
H8B H 0.013260 1.149686 0.138903 0.058 Uiso 1 1 calc R U . . .
H8C H -0.082025 1.040828 0.080616 0.058 Uiso 1 1 calc R U . . .
C9 C 0.0260(3) 1.0606(2) 0.28294(16) 0.0211(5) Uani 1 1 d . . . . .
C10 C 0.0976(3) 1.1627(3) 0.32984(19) 0.0308(6) Uani 1 1 d . . . . .
H10 H 0.192609 1.175560 0.343641 0.037 Uiso 1 1 calc R U . . .
C11 C 0.0304(4) 1.2467(3) 0.3568(2) 0.0373(7) Uani 1 1 d . . . . .
H11 H 0.079651 1.316521 0.389054 0.045 Uiso 1 1 calc R U . . .
C12 C -0.1079(4) 1.2285(3) 0.3367(2) 0.0362(7) Uani 1 1 d . . . . .
H12 H -0.153201 1.286059 0.354761 0.043 Uiso 1 1 calc R U . . .
C13 C -0.1799(3) 1.1270(3) 0.2906(2) 0.0369(7) Uani 1 1 d . . . . .
H13 H -0.274963 1.114368 0.277265 0.044 Uiso 1 1 calc R U . . .
C14 C -0.1139(3) 1.0432(3) 0.26356(19) 0.0293(6) Uani 1 1 d . . . . .
H14 H -0.164026 0.973450 0.231622 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0353(3) 0.7880(2) 0.15693(14) 0.0184(4) Uani 1 1 d . . . . .
C16 C -0.1512(3) 0.7319(2) 0.18200(16) 0.0245(5) Uani 1 1 d . . . . .
H16 H -0.165280 0.752505 0.234637 0.029 Uiso 1 1 calc R U . . .
C17 C -0.2459(3) 0.6462(2) 0.13054(18) 0.0272(5) Uani 1 1 d . . . . .
H17 H -0.324544 0.608837 0.148145 0.033 Uiso 1 1 calc R U . . .
C18 C -0.2264(3) 0.6151(2) 0.05409(17) 0.0269(5) Uani 1 1 d . . . . .
H18 H -0.290359 0.555193 0.019374 0.032 Uiso 1 1 calc R U . . .
C19 C -0.1128(3) 0.6717(2) 0.02795(17) 0.0295(6) Uani 1 1 d . . . . .
H19 H -0.099949 0.651842 -0.024964 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0179(3) 0.7577(2) 0.07972(16) 0.0237(5) Uani 1 1 d . . . . .
H20 H 0.059675 0.796125 0.061761 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1726(3) 0.8515(2) 0.34158(16) 0.0233(5) Uani 1 1 d . . . . .
C22 C 0.1863(4) 0.9182(3) 0.41628(18) 0.0342(7) Uani 1 1 d . . . . .
H22 H 0.174226 0.993121 0.423082 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2175(4) 0.8764(3) 0.4806(2) 0.0437(9) Uani 1 1 d . . . . .
H23 H 0.226139 0.922447 0.531230 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2361(4) 0.7674(3) 0.4712(2) 0.0425(8) Uani 1 1 d . . . . .
H24 H 0.258023 0.738824 0.515365 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2227(4) 0.7005(3) 0.3976(2) 0.0382(8) Uani 1 1 d . . . . .
H25 H 0.235568 0.625847 0.391050 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1903(3) 0.7423(3) 0.33309(18) 0.0292(6) Uani 1 1 d . . . . .
H26 H 0.180162 0.695587 0.282592 0.035 Uiso 1 1 calc R U . . .
Pb2 Pb 0.48940(2) 0.54773(2) 0.74159(2) 0.01949(2) Uani 1 1 d . . . . .
C57 C 0.3671(11) 0.3696(8) 0.6783(9) 0.0199(17) Uani 0.551(7) 1 d D . P A 2
C58 C 0.2312(11) 0.3496(7) 0.6490(6) 0.031(2) Uani 0.551(7) 1 d D . P A 2
C59 C 0.1634(10) 0.2401(8) 0.6108(6) 0.035(2) Uani 0.551(7) 1 d D . P A 2
H59 H 0.070834 0.226159 0.590213 0.042 Uiso 0.551(7) 1 calc R U P A 2
C60 C 0.2258(13) 0.1524(9) 0.6022(9) 0.039(3) Uani 0.551(7) 1 d D . P A 2
H60 H 0.178468 0.079043 0.574422 0.047 Uiso 0.551(7) 1 calc R U P A 2
C61 C 0.3578(12) 0.1720(8) 0.6343(8) 0.033(2) Uani 0.551(7) 1 d D . P A 2
H61 H 0.400735 0.110838 0.631786 0.039 Uiso 0.551(7) 1 calc R U P A 2
C62 C 0.4300(12) 0.2810(9) 0.6706(8) 0.026(2) Uani 0.551(7) 1 d D . P A 2
H62 H 0.522972 0.294214 0.690180 0.031 Uiso 0.551(7) 1 calc R U P A 2
C63 C 0.1525(9) 0.4399(7) 0.6611(5) 0.0395(19) Uani 0.551(7) 1 d D . P A 2
H63A H 0.061476 0.410329 0.630653 0.047 Uiso 0.551(7) 1 calc R U P A 2
H63B H 0.141007 0.459600 0.716616 0.047 Uiso 0.551(7) 1 calc R U P A 2
O12 O 0.2159(5) 0.5349(4) 0.6391(3) 0.0508(17) Uani 0.551(7) 1 d D . P A 2
C64 C 0.2126(10) 0.5198(9) 0.5611(6) 0.053(2) Uani 0.551(7) 1 d D . P A 2
H64A H 0.253165 0.456593 0.541630 0.079 Uiso 0.551(7) 1 calc R U P A 2
H64B H 0.263764 0.588592 0.548734 0.079 Uiso 0.551(7) 1 calc R U P A 2
H64C H 0.118614 0.503167 0.536648 0.079 Uiso 0.551(7) 1 calc R U P A 2
C27 C 0.3575(13) 0.3908(10) 0.6822(10) 0.0158(18) Uani 0.449(7) 1 d D . P A 1
C28 C 0.2269(9) 0.3768(7) 0.6441(7) 0.0188(17) Uani 0.449(7) 1 d D . P A 1
C29 C 0.1527(11) 0.2711(8) 0.6042(7) 0.0209(16) Uani 0.449(7) 1 d D . P A 1
H29 H 0.065530 0.263381 0.577082 0.025 Uiso 0.449(7) 1 calc R U P A 1
C30 C 0.2040(14) 0.1775(9) 0.6034(10) 0.026(2) Uani 0.449(7) 1 d D . P A 1
H30 H 0.150532 0.104702 0.578734 0.031 Uiso 0.449(7) 1 calc R U P A 1
C31 C 0.3340(14) 0.1898(11) 0.6388(11) 0.031(3) Uani 0.449(7) 1 d D . P A 1
H31 H 0.371830 0.125683 0.635778 0.037 Uiso 0.449(7) 1 calc R U P A 1
C32 C 0.4100(13) 0.2958(10) 0.6791(10) 0.0195(19) Uani 0.449(7) 1 d D . P A 1
H32 H 0.498241 0.303043 0.704540 0.023 Uiso 0.449(7) 1 calc R U P A 1
C33 C 0.1632(9) 0.4759(7) 0.6505(6) 0.038(3) Uani 0.449(7) 1 d D . P A 1
H33A H 0.103361 0.473924 0.691456 0.045 Uiso 0.449(7) 1 calc R U P A 1
H33B H 0.235411 0.545991 0.667192 0.045 Uiso 0.449(7) 1 calc R U P A 1
O2 O 0.0891(6) 0.4803(5) 0.5832(4) 0.0440(18) Uani 0.449(7) 1 d D . P A 1
C34 C 0.1739(11) 0.4981(11) 0.5289(7) 0.047(3) Uani 0.449(7) 1 d D . P A 1
H34A H 0.251705 0.560517 0.552328 0.071 Uiso 0.449(7) 1 calc R U P A 1
H34B H 0.125201 0.517099 0.485155 0.071 Uiso 0.449(7) 1 calc R U P A 1
H34C H 0.205398 0.429523 0.510452 0.071 Uiso 0.449(7) 1 calc R U P A 1
C35 C 0.6834(3) 0.5167(2) 0.78737(15) 0.0208(5) Uani 1 1 d . . . . .
C36 C 0.6907(3) 0.4439(2) 0.83731(16) 0.0232(5) Uani 1 1 d . . . . .
H36 H 0.609846 0.403355 0.850917 0.028 Uiso 1 1 calc R U . . .
C37 C 0.8149(3) 0.4301(3) 0.86737(18) 0.0285(6) Uani 1 1 d . . . . .
H37 H 0.818506 0.380513 0.901512 0.034 Uiso 1 1 calc R U . . .
C38 C 0.9336(3) 0.4885(3) 0.8477(2) 0.0326(7) Uani 1 1 d . . . . .
H38 H 1.018529 0.478827 0.868042 0.039 Uiso 1 1 calc R U . . .
C39 C 0.9276(3) 0.5609(3) 0.7981(2) 0.0323(7) Uani 1 1 d . . . . .
H39 H 1.008767 0.601121 0.784538 0.039 Uiso 1 1 calc R U . . .
C40 C 0.8031(3) 0.5750(2) 0.76799(18) 0.0262(5) Uani 1 1 d . . . . .
H40 H 0.799973 0.624777 0.733964 0.031 Uiso 1 1 calc R U . . .
C41 C 0.4163(3) 0.6347(2) 0.84553(16) 0.0211(5) Uani 1 1 d . . . . .
C42 C 0.4904(3) 0.6463(2) 0.91733(17) 0.0242(5) Uani 1 1 d . . . . .
H42 H 0.569325 0.617349 0.920214 0.029 Uiso 1 1 calc R U . . .
C43 C 0.4503(3) 0.6999(2) 0.98519(18) 0.0281(6) Uani 1 1 d . . . . .
H43 H 0.501852 0.707428 1.033979 0.034 Uiso 1 1 calc R U . . .
C44 C 0.3351(3) 0.7421(2) 0.98146(19) 0.0297(6) Uani 1 1 d . . . . .
H44 H 0.307064 0.778187 1.027629 0.036 Uiso 1 1 calc R U . . .
C45 C 0.2613(3) 0.7315(3) 0.9102(2) 0.0317(6) Uani 1 1 d . . . . .
H45 H 0.182339 0.760417 0.907657 0.038 Uiso 1 1 calc R U . . .
C46 C 0.3014(3) 0.6786(2) 0.84204(19) 0.0274(6) Uani 1 1 d . . . . .
H46 H 0.250576 0.672478 0.793289 0.033 Uiso 1 1 calc R U . . .
C47 C 0.5275(3) 0.6632(2) 0.66201(15) 0.0222(5) Uani 1 1 d . . . . .
C48 C 0.5112(3) 0.7729(2) 0.68377(16) 0.0239(5) Uani 1 1 d . . . . .
H48 H 0.488086 0.798717 0.733823 0.029 Uiso 1 1 calc R U . . .
C49 C 0.5285(3) 0.8452(3) 0.63293(18) 0.0285(6) Uani 1 1 d . . . . .
H49 H 0.517983 0.920227 0.648535 0.034 Uiso 1 1 calc R U . . .
C50 C 0.5612(3) 0.8078(3) 0.55946(18) 0.0300(6) Uani 1 1 d . . . . .
H50 H 0.572160 0.857010 0.524620 0.036 Uiso 1 1 calc R U . . .
C51 C 0.5778(3) 0.6988(3) 0.53694(17) 0.0302(6) Uani 1 1 d . . . . .
H51 H 0.600254 0.673063 0.486702 0.036 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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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 C15 107.86(10) . . ?
C9 Pb1 C1 120.04(10) . . ?
C15 Pb1 C1 109.40(9) . . ?
C9 Pb1 C21 105.99(10) . . ?
C15 Pb1 C21 108.37(10) . . ?
C1 Pb1 C21 104.63(10) . . ?
C7 O1 C8 112.1(2) . . ?
C6 C1 C2 119.2(2) . . ?
C6 C1 Pb1 116.88(19) . . ?
C2 C1 Pb1 123.94(19) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C7 119.4(3) . . ?
C1 C2 C7 121.1(2) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
O1 C7 C2 108.9(2) . . ?
O1 C7 H7A 109.9 . . ?
C2 C7 H7A 109.9 . . ?
O1 C7 H7AB 109.9 . . ?
C2 C7 H7AB 109.9 . . ?
H7A C7 H7AB 108.3 . . ?
C47 C52 C51 120.5(3) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 119.1(3) . . ?
C10 C9 Pb1 123.5(2) . . ?
C14 C9 Pb1 117.4(2) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C20 C15 C16 118.8(2) . . ?
C20 C15 Pb1 120.50(19) . . ?
C16 C15 Pb1 120.74(19) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.9(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C26 C21 C22 118.7(3) . . ?
C26 C21 Pb1 121.4(2) . . ?
C22 C21 Pb1 119.9(2) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.8(3) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C27 Pb2 C47 110.5(5) . . ?
C27 Pb2 C35 109.2(3) . . ?
C47 Pb2 C35 109.39(10) . . ?
C27 Pb2 C41 114.4(5) . . ?
C47 Pb2 C41 108.86(10) . . ?
C35 Pb2 C41 104.22(10) . . ?
C47 Pb2 C57 112.4(4) . . ?
C35 Pb2 C57 103.1(2) . . ?
C41 Pb2 C57 118.2(4) . . ?
C62 C57 C58 119.5(9) . . ?
C62 C57 Pb2 119.1(8) . . ?
C58 C57 Pb2 121.5(6) . . ?
C57 C58 C59 118.6(8) . . ?
C57 C58 C63 122.5(8) . . ?
C59 C58 C63 118.8(8) . . ?
C60 C59 C58 122.1(9) . . ?
C60 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
C59 C60 C61 118.8(9) . . ?
C59 C60 H60 120.6 . . ?
C61 C60 H60 120.6 . . ?
C60 C61 C62 120.6(8) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C57 C62 C61 120.3(9) . . ?
C57 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
O12 C63 C58 111.8(6) . . ?
O12 C63 H63A 109.2 . . ?
C58 C63 H63A 109.2 . . ?
O12 C63 H63B 109.2 . . ?
C58 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C64 O12 C63 112.8(7) . . ?
O12 C64 H64A 109.5 . . ?
O12 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O12 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C32 C27 C28 118.1(10) . . ?
C32 C27 Pb2 116.0(8) . . ?
C28 C27 Pb2 125.8(7) . . ?
C29 C28 C27 120.8(8) . . ?
C29 C28 C33 119.4(8) . . ?
C27 C28 C33 119.7(8) . . ?
C30 C29 C28 120.5(9) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.6(9) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 120.3(9) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.5(10) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
O2 C33 C28 114.6(8) . . ?
O2 C33 H33A 108.6 . . ?
C28 C33 H33A 108.6 . . ?
O2 C33 H33B 108.6 . . ?
C28 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C34 O2 C33 109.3(7) . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 118.6(2) . . ?
C40 C35 Pb2 118.9(2) . . ?
C36 C35 Pb2 122.44(19) . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 120.5(3) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C46 119.0(3) . . ?
C42 C41 Pb2 117.60(18) . . ?
C46 C41 Pb2 123.4(2) . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.9(3) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C52 119.0(3) . . ?
C48 C47 Pb2 119.8(2) . . ?
C52 C47 Pb2 121.1(2) . . ?
C47 C48 C49 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.0(3) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 119.8(3) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
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(3) . ?
Pb1 C15 2.207(3) . ?
Pb1 C1 2.217(3) . ?
Pb1 C21 2.224(3) . ?
O1 C7 1.415(4) . ?
O1 C8 1.424(4) . ?
C1 C6 1.395(4) . ?
C1 C2 1.397(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.505(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C52 C47 1.391(4) . ?
C52 C51 1.401(4) . ?
C52 H52 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.387(4) . ?
C9 C14 1.399(4) . ?
C10 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.384(4) . ?
C15 C16 1.397(4) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.387(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Pb2 C27 2.135(13) . ?
Pb2 C47 2.208(3) . ?
Pb2 C35 2.211(3) . ?
Pb2 C41 2.216(3) . ?
Pb2 C57 2.308(10) . ?
C57 C62 1.376(10) . ?
C57 C58 1.390(10) . ?
C58 C59 1.395(10) . ?
C58 C63 1.504(9) . ?
C59 C60 1.363(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.368(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(10) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 O12 1.368(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
O12 C64 1.356(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C27 C32 1.388(11) . ?
C27 C28 1.401(10) . ?
C28 C29 1.386(10) . ?
C28 C33 1.499(9) . ?
C29 C30 1.370(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O2 1.373(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O2 C34 1.370(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.392(4) . ?
C35 C36 1.395(4) . ?
C36 C37 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.389(4) . ?
C41 C46 1.394(4) . ?
C42 C43 1.394(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.389(4) . ?
C48 C49 1.392(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.1(4) . . . . ?
Pb1 C1 C2 C3 -178.4(2) . . . . ?
C6 C1 C2 C7 -178.1(3) . . . . ?
Pb1 C1 C2 C7 3.6(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C7 C2 C3 C4 177.8(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
Pb1 C1 C6 C5 178.8(2) . . . . ?
C8 O1 C7 C2 175.8(3) . . . . ?
C3 C2 C7 O1 135.8(3) . . . . ?
C1 C2 C7 O1 -46.2(4) . . . . ?
C14 C9 C10 C11 -0.3(5) . . . . ?
Pb1 C9 C10 C11 -178.3(2) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C9 0.2(5) . . . . ?
C10 C9 C14 C13 0.2(5) . . . . ?
Pb1 C9 C14 C13 178.4(3) . . . . ?
C20 C15 C16 C17 1.0(4) . . . . ?
Pb1 C15 C16 C17 -177.7(2) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C19 -1.5(4) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
C16 C15 C20 C19 -1.0(4) . . . . ?
Pb1 C15 C20 C19 177.6(2) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C26 C21 C22 C23 0.2(5) . . . . ?
Pb1 C21 C22 C23 179.1(3) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C22 C21 C26 C25 -0.7(5) . . . . ?
Pb1 C21 C26 C25 -179.6(2) . . . . ?
C24 C25 C26 C21 0.7(5) . . . . ?
C62 C57 C58 C59 -1.5(13) . . . . ?
Pb2 C57 C58 C59 179.5(10) . . . . ?
C62 C57 C58 C63 174.6(12) . . . . ?
Pb2 C57 C58 C63 -4.3(12) . . . . ?
C57 C58 C59 C60 0.7(12) . . . . ?
C63 C58 C59 C60 -175.6(11) . . . . ?
C58 C59 C60 C61 2.2(19) . . . . ?
C59 C60 C61 C62 -4(2) . . . . ?
C58 C57 C62 C61 0(2) . . . . ?
Pb2 C57 C62 C61 178.5(11) . . . . ?
C60 C61 C62 C57 3(2) . . . . ?
C57 C58 C63 O12 52.5(11) . . . . ?
C59 C58 C63 O12 -131.3(8) . . . . ?
C58 C63 O12 C64 70.7(9) . . . . ?
C32 C27 C28 C29 -0.3(14) . . . . ?
Pb2 C27 C28 C29 176.9(12) . . . . ?
C32 C27 C28 C33 176.0(14) . . . . ?
Pb2 C27 C28 C33 -6.9(14) . . . . ?
C27 C28 C29 C30 2.2(13) . . . . ?
C33 C28 C29 C30 -174.1(12) . . . . ?
C28 C29 C30 C31 -4(2) . . . . ?
C29 C30 C31 C32 4(3) . . . . ?
C28 C27 C32 C31 0(2) . . . . ?
Pb2 C27 C32 C31 -177.3(14) . . . . ?
C30 C31 C32 C27 -2(3) . . . . ?
C29 C28 C33 O2 -42.8(12) . . . . ?
C27 C28 C33 O2 140.9(10) . . . . ?
C28 C33 O2 C34 -66.3(10) . . . . ?
C40 C35 C36 C37 0.2(4) . . . . ?
Pb2 C35 C36 C37 -177.4(2) . . . . ?
C35 C36 C37 C38 -0.3(4) . . . . ?
C36 C37 C38 C39 0.2(5) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C36 C35 C40 C39 -0.1(4) . . . . ?
Pb2 C35 C40 C39 177.6(2) . . . . ?
C38 C39 C40 C35 0.1(5) . . . . ?
C46 C41 C42 C43 0.6(4) . . . . ?
Pb2 C41 C42 C43 -179.9(2) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C42 C41 C46 C45 -1.1(4) . . . . ?
Pb2 C41 C46 C45 179.5(2) . . . . ?
C44 C45 C46 C41 0.8(5) . . . . ?
C51 C52 C47 C48 -0.4(4) . . . . ?
C51 C52 C47 Pb2 176.4(2) . . . . ?
C52 C47 C48 C49 0.0(4) . . . . ?
Pb2 C47 C48 C49 -176.9(2) . . . . ?
C47 C48 C49 C50 0.6(4) . . . . ?
C48 C49 C50 C51 -0.6(5) . . . . ?
C49 C50 C51 C52 0.1(5) . . . . ?
C47 C52 C51 C50 0.4(5) . . . . ?
