# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1571KP_0mSa_a
_database_code_depnum_ccdc_archive 'CCDC 2087426'
loop_
_audit_author_name
_audit_author_address
'Alejandro Metta-Magana'
;The University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H19 Cl Pb S'
_chemical_formula_sum            'C20 H19 Cl Pb S'
_chemical_formula_weight         534.05

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.928(5)
_cell_length_b                   12.570(4)
_cell_length_c                   11.100(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.932(6)
_cell_angle_gamma                90
_cell_volume                     1940.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4176
_cell_measurement_theta_min      2.449
_cell_measurement_theta_max      23.023

_exptl_crystal_description       Plates
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   0.4913
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    8.935
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  1.326
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus X-ray tube'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20624
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.464
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4835
_reflns_number_gt                2987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_special_details      
'intrinsic phasing method, G. Sheldrick, Acta Cryst., 2015, A71, 3-8'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4835
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.73849(2) 0.59938(2) 0.29724(2) 0.04226(10) Uani 1 1 d . . . . .
Cl1 Cl 0.76011(13) 0.49725(15) 0.09685(15) 0.0516(5) Uani 1 1 d . . . . .
S1 S 0.67478(15) 0.70715(17) 0.52485(18) 0.0568(5) Uani 1 1 d . . . . .
C1 C 0.5818(5) 0.6240(5) 0.2667(6) 0.0395(17) Uani 1 1 d . . . . .
C2 C 0.5333(5) 0.6966(6) 0.3364(7) 0.0508(19) Uani 1 1 d . . . . .
C3 C 0.4337(6) 0.7032(7) 0.3210(8) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.4005 0.7500 0.3686 0.082 Uiso 1 1 calc R U . . .
C4 C 0.3837(6) 0.6425(8) 0.2377(9) 0.071(3) Uani 1 1 d . . . . .
H4 H 0.3172 0.6483 0.2284 0.085 Uiso 1 1 calc R U . . .
C5 C 0.4324(6) 0.5725(7) 0.1673(8) 0.062(2) Uani 1 1 d . . . . .
H5 H 0.3987 0.5317 0.1094 0.074 Uiso 1 1 calc R U . . .
C6 C 0.5305(5) 0.5627(6) 0.1822(7) 0.0497(19) Uani 1 1 d . . . . .
H6 H 0.5627 0.5145 0.1351 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5844(6) 0.7704(6) 0.4272(8) 0.067(2) Uani 1 1 d . . . . .
H7A H 0.5367 0.8024 0.4767 0.080 Uiso 1 1 calc R U . . .
H7B H 0.6144 0.8273 0.3837 0.080 Uiso 1 1 calc R U . . .
C8 C 0.6060(8) 0.6032(7) 0.5907(8) 0.088(3) Uani 1 1 d . . . . .
H8A H 0.5514 0.6336 0.6275 0.132 Uiso 1 1 calc R U . . .
H8B H 0.6454 0.5666 0.6508 0.132 Uiso 1 1 calc R U . . .
H8C H 0.5844 0.5539 0.5291 0.132 Uiso 1 1 calc R U . . .
C9 C 0.7832(5) 0.4670(6) 0.4183(6) 0.0451(17) Uani 1 1 d . . . . .
C10 C 0.7430(5) 0.3677(6) 0.4012(7) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.6985 0.3561 0.3373 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7688(6) 0.2853(7) 0.4788(8) 0.067(2) Uani 1 1 d . . . . .
H11 H 0.7425 0.2179 0.4673 0.081 Uiso 1 1 calc R U . . .
C12 C 0.8341(6) 0.3050(8) 0.5735(8) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.8522 0.2501 0.6261 0.086 Uiso 1 1 calc R U . . .
C13 C 0.8726(7) 0.4038(8) 0.5912(9) 0.080(3) Uani 1 1 d . . . . .
H13 H 0.9158 0.4162 0.6564 0.096 Uiso 1 1 calc R U . . .
C14 C 0.8477(6) 0.4849(7) 0.5131(8) 0.068(2) Uani 1 1 d . . . . .
H14 H 0.8747 0.5520 0.5246 0.081 Uiso 1 1 calc R U . . .
C15 C 0.8495(5) 0.7230(6) 0.2756(6) 0.0484(19) Uani 1 1 d . . . . .
C16 C 0.9150(5) 0.7097(8) 0.1883(8) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.9118 0.6512 0.1371 0.080 Uiso 1 1 calc R U . . .
C17 C 0.9867(6) 0.7867(11) 0.1787(10) 0.090(4) Uani 1 1 d . . . . .
H17 H 1.0314 0.7788 0.1199 0.108 Uiso 1 1 calc R U . . .
C18 C 0.9929(7) 0.8737(10) 0.2537(11) 0.096(4) Uani 1 1 d . . . . .
H18 H 1.0414 0.9239 0.2463 0.115 Uiso 1 1 calc R U . . .
C19 C 0.9281(7) 0.8850(8) 0.3377(10) 0.088(3) Uani 1 1 d . . . . .
H19 H 0.9323 0.9434 0.3891 0.105 Uiso 1 1 calc R U . . .
C20 C 0.8550(6) 0.8121(7) 0.3501(8) 0.074(3) Uani 1 1 d . . . . .
H20 H 0.8098 0.8225 0.4078 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.209(7) . ?
Pb1 C15 2.214(7) . ?
Pb1 C1 2.213(7) . ?
Pb1 Cl1 2.5991(18) . ?
Pb1 S1 3.039(2) . ?
S1 C8 1.798(9) . ?
S1 C7 1.804(8) . ?
C1 C2 1.392(9) . ?
C1 C6 1.385(9) . ?
C2 C3 1.392(10) . ?
C2 C7 1.519(10) . ?
C3 C4 1.361(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.367(9) . ?
C9 C10 1.376(10) . ?
C10 C11 1.383(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.375(10) . ?
C15 C20 1.392(11) . ?
C16 C17 1.399(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.339(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

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 114.7(3) . . ?
C9 Pb1 C1 116.3(2) . . ?
C15 Pb1 C1 125.0(2) . . ?
C9 Pb1 Cl1 96.14(19) . . ?
C15 Pb1 Cl1 98.1(2) . . ?
C1 Pb1 Cl1 95.44(18) . . ?
C9 Pb1 S1 85.14(19) . . ?
C15 Pb1 S1 90.7(2) . . ?
C1 Pb1 S1 74.76(18) . . ?
Cl1 Pb1 S1 169.50(6) . . ?
C8 S1 C7 101.2(5) . . ?
C8 S1 Pb1 101.5(3) . . ?
C7 S1 Pb1 85.5(3) . . ?
C2 C1 C6 119.6(7) . . ?
C2 C1 Pb1 120.6(5) . . ?
C6 C1 Pb1 119.7(5) . . ?
C1 C2 C3 118.6(7) . . ?
C1 C2 C7 123.0(7) . . ?
C3 C2 C7 118.4(7) . . ?
C4 C3 C2 121.5(8) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.6(8) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.3(8) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.5(8) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C2 C7 S1 114.7(5) . . ?
C2 C7 H7A 108.6 . . ?
S1 C7 H7A 108.6 . . ?
C2 C7 H7B 108.6 . . ?
S1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
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 120.1(7) . . ?
C14 C9 Pb1 119.9(6) . . ?
C10 C9 Pb1 119.9(5) . . ?
C9 C10 C11 120.1(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.8(8) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 120.9(8) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.1(8) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 119.9(8) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C20 119.9(8) . . ?
C16 C15 Pb1 118.9(6) . . ?
C20 C15 Pb1 121.2(6) . . ?
C15 C16 C17 118.2(10) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 121.8(10) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C19 C18 C17 118.8(10) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 121.8(11) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 119.5(9) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?

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 1.7(11) . . . . ?
Pb1 C1 C2 C3 -174.8(6) . . . . ?
C6 C1 C2 C7 -177.2(7) . . . . ?
Pb1 C1 C2 C7 6.3(9) . . . . ?
C1 C2 C3 C4 -1.7(13) . . . . ?
C7 C2 C3 C4 177.3(8) . . . . ?
C2 C3 C4 C5 0.3(14) . . . . ?
C3 C4 C5 C6 1.0(13) . . . . ?
C4 C5 C6 C1 -1.0(12) . . . . ?
C2 C1 C6 C5 -0.4(10) . . . . ?
Pb1 C1 C6 C5 176.1(5) . . . . ?
C1 C2 C7 S1 -46.3(9) . . . . ?
C3 C2 C7 S1 134.7(7) . . . . ?
C8 S1 C7 C2 -56.2(7) . . . . ?
Pb1 S1 C7 C2 44.6(6) . . . . ?
C14 C9 C10 C11 -0.9(12) . . . . ?
Pb1 C9 C10 C11 -178.2(6) . . . . ?
C9 C10 C11 C12 0.7(13) . . . . ?
C10 C11 C12 C13 0.3(14) . . . . ?
C11 C12 C13 C14 -1.1(16) . . . . ?
C10 C9 C14 C13 0.1(13) . . . . ?
Pb1 C9 C14 C13 177.4(7) . . . . ?
C12 C13 C14 C9 0.9(15) . . . . ?
C20 C15 C16 C17 0.9(12) . . . . ?
Pb1 C15 C16 C17 -177.8(6) . . . . ?
C15 C16 C17 C18 0.2(14) . . . . ?
C16 C17 C18 C19 -0.4(16) . . . . ?
C17 C18 C19 C20 -0.5(16) . . . . ?
C18 C19 C20 C15 1.6(15) . . . . ?
C16 C15 C20 C19 -1.8(13) . . . . ?
Pb1 C15 C20 C19 176.9(7) . . . . ?

_refine_diff_density_max         1.601
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.154

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1602KP_0mS_a
_database_code_depnum_ccdc_archive 'CCDC 2087427'
loop_
_audit_author_name
_audit_author_address
'Alejandro Metta-Magana'
;The University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 Cl2 O Pb'
_chemical_formula_sum            'C14 H14 Cl2 O Pb'
_chemical_formula_weight         476.34

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.472(7)
_cell_length_b                   10.068(7)
_cell_length_c                   15.829(12)
_cell_angle_alpha                92.338(13)
_cell_angle_beta                 92.354(13)
_cell_angle_gamma                103.584(12)
_cell_volume                     1464.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3044
_cell_measurement_theta_min      2.511
_cell_measurement_theta_max      23.225

_exptl_crystal_description       slab
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   0.704
_exptl_transmission_factor_max   0.870
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    11.873
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus x-ray tube'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18255
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.289
_diffrn_reflns_theta_max         29.978
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7980
_reflns_number_gt                5052
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+3.7335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7980
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.47867(4) 0.63134(3) 0.75408(2) 0.04141(10) Uani 1 1 d . . . . .
Pb2 Pb 0.47117(4) 0.13041(3) 0.74454(2) 0.03941(10) Uani 1 1 d . . . . .
Cl2 Cl 0.5548(3) 0.4137(2) 0.81667(14) 0.0475(5) Uani 1 1 d . . . . .
Cl3 Cl 0.6102(3) 0.0645(3) 0.86894(14) 0.0521(6) Uani 1 1 d . . . . .
Cl4 Cl 0.4010(3) -0.1276(2) 0.68364(14) 0.0472(5) Uani 1 1 d . . . . .
Cl1 Cl 0.3420(3) 0.4899(3) 0.62812(16) 0.0665(7) Uani 1 1 d . . . . .
O1 O 0.5764(7) 0.7203(7) 0.9013(4) 0.0557(17) Uani 1 1 d . . . . .
O2 O 0.3626(7) 0.1586(7) 0.5972(4) 0.0582(18) Uani 1 1 d . . . . .
C1 C 0.2972(9) 0.6280(8) 0.8319(5) 0.0386(19) Uani 1 1 d . . . . .
C15 C 0.6462(9) 0.1979(8) 0.6623(5) 0.0384(19) Uani 1 1 d . . . . .
C25 C 0.0854(11) -0.0102(10) 0.8870(6) 0.056(3) Uani 1 1 d . . . . .
H25 H 0.044171 -0.089508 0.913843 0.067 Uiso 1 1 calc R U . . .
C6 C 0.1563(10) 0.5918(10) 0.7952(6) 0.055(2) Uani 1 1 d . . . . .
H6 H 0.140184 0.567848 0.737682 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2684(9) 0.1157(9) 0.8054(5) 0.040(2) Uani 1 1 d . . . . .
C9 C 0.6907(9) 0.7019(9) 0.7032(5) 0.043(2) Uani 1 1 d . . . . .
C24 C 0.2110(11) -0.0032(10) 0.8467(6) 0.053(2) Uani 1 1 d . . . . .
H24 H 0.256923 -0.075339 0.846681 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7899(10) 0.2248(10) 0.6982(6) 0.054(3) Uani 1 1 d . . . . .
H16 H 0.806264 0.210705 0.755106 0.065 Uiso 1 1 calc R U . . .
C28 C 0.2016(9) 0.2240(9) 0.8070(5) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.241208 0.303295 0.779789 0.054 Uiso 1 1 calc R U . . .
C17 C 0.9039(11) 0.2712(10) 0.6493(6) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.998585 0.289531 0.672609 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7667(11) 0.8359(10) 0.7188(6) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.726090 0.898153 0.748473 0.067 Uiso 1 1 calc R U . . .
C2 C 0.3212(10) 0.6602(9) 0.9172(6) 0.048(2) Uani 1 1 d . . . . .
C11 C 0.8871(12) 0.6511(11) 0.6296(7) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.927845 0.589871 0.599011 0.078 Uiso 1 1 calc R U . . .
C26 C 0.0182(10) 0.0964(10) 0.8893(6) 0.054(2) Uani 1 1 d . . . . .
H26 H -0.066785 0.089220 0.917982 0.064 Uiso 1 1 calc R U . . .
C27 C 0.0759(10) 0.2129(10) 0.8494(6) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.030081 0.285131 0.850938 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7496(11) 0.6090(10) 0.6585(6) 0.057(3) Uani 1 1 d . . . . .
H10 H 0.696864 0.519110 0.648091 0.069 Uiso 1 1 calc R U . . .
C20 C 0.6204(11) 0.2212(9) 0.5786(5) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.9631(12) 0.7825(11) 0.6459(6) 0.065(3) Uani 1 1 d . . . . .
H12 H 1.056817 0.810197 0.627221 0.078 Uiso 1 1 calc R U . . .
C5 C 0.0409(11) 0.5920(10) 0.8459(8) 0.067(3) Uani 1 1 d . . . . .
H5 H -0.053385 0.570129 0.821811 0.080 Uiso 1 1 calc R U . . .
C3 C 0.2018(12) 0.6574(11) 0.9659(6) 0.061(3) Uani 1 1 d . . . . .
H3 H 0.216778 0.678669 1.023784 0.073 Uiso 1 1 calc R U . . .
C4 C 0.0636(12) 0.6241(10) 0.9309(7) 0.066(3) Uani 1 1 d . . . . .
H4 H -0.014770 0.623175 0.964559 0.080 Uiso 1 1 calc R U . . .
C18 C 0.8790(11) 0.2908(10) 0.5663(6) 0.062(3) Uani 1 1 d . . . . .
H18 H 0.957585 0.320296 0.532852 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7421(12) 0.2683(11) 0.5310(6) 0.063(3) Uani 1 1 d . . . . .
H19 H 0.728682 0.284422 0.474108 0.076 Uiso 1 1 calc R U . . .
C13 C 0.9042(12) 0.8749(11) 0.6893(6) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.957464 0.964817 0.698868 0.078 Uiso 1 1 calc R U . . .
C7 C 0.4698(11) 0.7053(13) 0.9600(6) 0.074(3) Uani 1 1 d . . . . .
H7A H 0.478235 0.791787 0.991435 0.089 Uiso 1 1 calc R U . . .
H7B H 0.483881 0.638250 0.999794 0.089 Uiso 1 1 calc R U . . .
C8 C 0.7163(11) 0.7432(12) 0.9393(7) 0.084(4) Uani 1 1 d . . . . .
H8A H 0.735111 0.824626 0.975824 0.126 Uiso 1 1 calc R U . . .
H8B H 0.786200 0.754240 0.896344 0.126 Uiso 1 1 calc R U . . .
H8C H 0.723829 0.666616 0.971914 0.126 Uiso 1 1 calc R U . . .
C21 C 0.4713(11) 0.1975(11) 0.5371(6) 0.064(3) Uani 1 1 d . . . . .
H21A H 0.459909 0.280475 0.511487 0.076 Uiso 1 1 calc R U . . .
H21B H 0.459034 0.125971 0.492625 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2243(11) 0.1232(12) 0.5586(8) 0.084(4) Uani 1 1 d . . . . .
H22A H 0.204377 0.200581 0.531204 0.125 Uiso 1 1 calc R U . . .
H22B H 0.154362 0.095166 0.600555 0.125 Uiso 1 1 calc R U . . .
H22C H 0.218015 0.049114 0.517406 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 2.151(8) . ?
Pb1 C9 2.167(9) . ?
Pb1 O1 2.520(6) . ?
Pb1 Cl1 2.523(3) . ?
Pb1 Cl2 2.676(3) . ?
Pb1 Cl4 2.944(3) 1_565 ?
Pb2 C15 2.151(8) . ?
Pb2 C23 2.160(8) . ?
Pb2 Cl3 2.521(2) . ?
Pb2 O2 2.563(6) . ?
Pb2 Cl4 2.655(3) . ?
Pb2 Cl2 2.944(3) . ?
O1 C7 1.387(11) . ?
O1 C8 1.398(11) . ?
O2 C22 1.384(11) . ?
O2 C21 1.428(11) . ?
C1 C2 1.372(11) . ?
C1 C6 1.394(12) . ?
C15 C20 1.377(11) . ?
C15 C16 1.414(12) . ?
C25 C24 1.362(13) . ?
C25 C26 1.370(13) . ?
C25 H25 0.9300 . ?
C6 C5 1.382(13) . ?
C6 H6 0.9300 . ?
C23 C28 1.383(11) . ?
C23 C24 1.394(12) . ?
C9 C14 1.379(12) . ?
C9 C10 1.382(11) . ?
C24 H24 0.9300 . ?
C16 C17 1.359(12) . ?
C16 H16 0.9300 . ?
C28 C27 1.375(12) . ?
C28 H28 0.9300 . ?
C17 C18 1.355(13) . ?
C17 H17 0.9300 . ?
C14 C13 1.377(13) . ?
C14 H14 0.9300 . ?
C2 C3 1.390(12) . ?
C2 C7 1.498(13) . ?
C11 C12 1.359(14) . ?
C11 C10 1.375(13) . ?
C11 H11 0.9300 . ?
C26 C27 1.365(12) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C10 H10 0.9300 . ?
C20 C19 1.402(13) . ?
C20 C21 1.495(12) . ?
C12 C13 1.368(13) . ?
C12 H12 0.9300 . ?
C5 C4 1.367(14) . ?
C5 H5 0.9300 . ?
C3 C4 1.361(14) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C18 C19 1.355(13) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C1 Pb1 C9 159.4(3) . . ?
C1 Pb1 O1 71.8(3) . . ?
C9 Pb1 O1 91.7(3) . . ?
C1 Pb1 Cl1 98.2(2) . . ?
C9 Pb1 Cl1 100.4(2) . . ?
O1 Pb1 Cl1 164.52(17) . . ?
C1 Pb1 Cl2 96.8(2) . . ?
C9 Pb1 Cl2 91.5(2) . . ?
O1 Pb1 Cl2 77.98(16) . . ?
Cl1 Pb1 Cl2 91.90(9) . . ?
C1 Pb1 Cl4 84.4(2) . 1_565 ?
C9 Pb1 Cl4 87.3(2) . 1_565 ?
O1 Pb1 Cl4 102.10(16) . 1_565 ?
Cl1 Pb1 Cl4 88.27(9) . 1_565 ?
Cl2 Pb1 Cl4 178.78(7) . 1_565 ?
C15 Pb2 C23 160.4(3) . . ?
C15 Pb2 Cl3 99.9(2) . . ?
C23 Pb2 Cl3 96.8(2) . . ?
C15 Pb2 O2 71.4(3) . . ?
C23 Pb2 O2 94.0(3) . . ?
Cl3 Pb2 O2 165.59(16) . . ?
C15 Pb2 Cl4 95.8(2) . . ?
C23 Pb2 Cl4 94.1(2) . . ?
Cl3 Pb2 Cl4 90.52(8) . . ?
O2 Pb2 Cl4 79.23(16) . . ?
C15 Pb2 Cl2 84.4(2) . . ?
C23 Pb2 Cl2 86.2(2) . . ?
Cl3 Pb2 Cl2 87.57(8) . . ?
O2 Pb2 Cl2 102.63(16) . . ?
Cl4 Pb2 Cl2 178.09(6) . . ?
Pb1 Cl2 Pb2 126.63(9) . . ?
Pb2 Cl4 Pb1 128.75(9) . 1_545 ?
C7 O1 C8 112.5(8) . . ?
C7 O1 Pb1 113.3(6) . . ?
C8 O1 Pb1 131.1(6) . . ?
C22 O2 C21 111.7(8) . . ?
C22 O2 Pb2 134.7(7) . . ?
C21 O2 Pb2 112.5(5) . . ?
C2 C1 C6 120.7(8) . . ?
C2 C1 Pb1 119.7(7) . . ?
C6 C1 Pb1 119.5(7) . . ?
C20 C15 C16 120.7(8) . . ?
C20 C15 Pb2 121.6(7) . . ?
C16 C15 Pb2 117.6(6) . . ?
C24 C25 C26 121.8(9) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C5 C6 C1 118.8(10) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C28 C23 C24 121.0(8) . . ?
C28 C23 Pb2 120.9(6) . . ?
C24 C23 Pb2 118.0(6) . . ?
C14 C9 C10 121.3(9) . . ?
C14 C9 Pb1 119.9(7) . . ?
C10 C9 Pb1 118.8(7) . . ?
C25 C24 C23 117.8(9) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C17 C16 C15 119.8(9) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C27 C28 C23 119.2(9) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?
C18 C17 C16 119.7(10) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C13 C14 C9 118.1(9) . . ?
C13 C14 H14 120.9 . . ?
C9 C14 H14 120.9 . . ?
C1 C2 C3 118.4(9) . . ?
C1 C2 C7 123.4(8) . . ?
C3 C2 C7 118.1(9) . . ?
C12 C11 C10 119.6(10) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C27 C26 C25 120.0(9) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.2(9) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C11 C10 C9 119.3(10) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C15 C20 C19 117.1(9) . . ?
C15 C20 C21 123.4(9) . . ?
C19 C20 C21 119.5(8) . . ?
C11 C12 C13 121.2(10) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C4 C5 C6 120.9(10) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C4 C3 C2 121.6(10) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.5(10) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C17 C18 C19 121.5(10) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 121.2(9) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C12 C13 C14 120.5(10) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
O1 C7 C2 110.9(8) . . ?
O1 C7 H7A 109.5 . . ?
C2 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
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 . . ?
O2 C21 C20 110.9(8) . . ?
O2 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
C2 C1 C6 C5 1.6(14) . . . . ?
Pb1 C1 C6 C5 -179.1(7) . . . . ?
C26 C25 C24 C23 -1.5(15) . . . . ?
C28 C23 C24 C25 1.4(14) . . . . ?
Pb2 C23 C24 C25 178.1(7) . . . . ?
C20 C15 C16 C17 -1.4(14) . . . . ?
Pb2 C15 C16 C17 -178.2(7) . . . . ?
C24 C23 C28 C27 -0.7(13) . . . . ?
Pb2 C23 C28 C27 -177.3(7) . . . . ?
C15 C16 C17 C18 -0.3(15) . . . . ?
C10 C9 C14 C13 -0.6(15) . . . . ?
Pb1 C9 C14 C13 176.6(7) . . . . ?
C6 C1 C2 C3 -0.7(13) . . . . ?
Pb1 C1 C2 C3 179.9(7) . . . . ?
C6 C1 C2 C7 -177.5(9) . . . . ?
Pb1 C1 C2 C7 3.1(12) . . . . ?
C24 C25 C26 C27 0.9(15) . . . . ?
C25 C26 C27 C28 -0.1(14) . . . . ?
C23 C28 C27 C26 0.0(13) . . . . ?
C12 C11 C10 C9 0.5(16) . . . . ?
C14 C9 C10 C11 0.5(15) . . . . ?
Pb1 C9 C10 C11 -176.8(8) . . . . ?
C16 C15 C20 C19 1.8(13) . . . . ?
Pb2 C15 C20 C19 178.4(7) . . . . ?
C16 C15 C20 C21 -178.8(9) . . . . ?
Pb2 C15 C20 C21 -2.1(12) . . . . ?
C10 C11 C12 C13 -1.3(17) . . . . ?
C1 C6 C5 C4 -1.5(15) . . . . ?
C1 C2 C3 C4 -0.2(15) . . . . ?
C7 C2 C3 C4 176.7(10) . . . . ?
C2 C3 C4 C5 0.3(16) . . . . ?
C6 C5 C4 C3 0.6(16) . . . . ?
C16 C17 C18 C19 1.7(17) . . . . ?
C17 C18 C19 C20 -1.3(17) . . . . ?
C15 C20 C19 C18 -0.5(15) . . . . ?
C21 C20 C19 C18 -179.9(10) . . . . ?
C11 C12 C13 C14 1.1(17) . . . . ?
C9 C14 C13 C12 -0.2(16) . . . . ?
C8 O1 C7 C2 -171.5(9) . . . . ?
Pb1 O1 C7 C2 -9.0(11) . . . . ?
C1 C2 C7 O1 4.9(15) . . . . ?
C3 C2 C7 O1 -171.9(9) . . . . ?
C22 O2 C21 C20 -174.0(8) . . . . ?
Pb2 O2 C21 C20 -4.2(10) . . . . ?
C15 C20 C21 O2 4.4(13) . . . . ?
C19 C20 C21 O2 -176.2(8) . . . . ?

_refine_diff_density_max         1.438
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.188

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_01_1535KP_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2087430'
loop_
_audit_author_name
_audit_author_address
'Alejandro Metta-Magana'
;The University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H19 Cl O Pb'
_chemical_formula_sum            'C20 H19 Cl O Pb'
_chemical_formula_weight         517.99

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.8658(5)
_cell_length_b                   11.9078(5)
_cell_length_c                   12.7241(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1797.86(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.842
_cell_measurement_theta_max      30.765

_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.397
_exptl_crystal_size_min          0.351
_exptl_absorpt_coefficient_mu    9.534
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2818
_exptl_absorpt_correction_T_max  0.4335
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus x-ray tube'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22811
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.343
_diffrn_reflns_theta_max         30.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5182
_reflns_number_gt                4876
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'Apex2 v2014.9-0 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP (SIEMENS, 1996)'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0081P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Other
_atom_sites_special_details      
'intrinsic phasing method, G. Sheldrick, Acta Cryst, 2015, A71, 3-8'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2028 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5182
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0401
_refine_ls_wR_factor_gt          0.0396
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.48537(2) 0.59073(2) 0.51487(2) 0.01981(5) Uani 1 1 d . . . . .
O1 O 0.4093(3) 0.7914(3) 0.4695(3) 0.0369(9) Uani 1 1 d . . . . .
Cl1 Cl 0.59058(9) 0.40392(9) 0.52605(9) 0.0256(2) Uani 1 1 d . . . . .
C1 C 0.5414(4) 0.6373(4) 0.3558(4) 0.0220(10) Uani 1 1 d . . . . .
C2 C 0.4905(4) 0.7274(4) 0.3060(3) 0.0269(10) Uani 1 1 d . . . . .
C3 C 0.5277(5) 0.7601(4) 0.2069(4) 0.0351(12) Uani 1 1 d . . . . .
H3 H 0.493006 0.821832 0.172396 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6150(5) 0.7028(5) 0.1585(4) 0.0384(14) Uani 1 1 d . . . . .
H4 H 0.640830 0.725951 0.091161 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6643(5) 0.6129(5) 0.2076(4) 0.0337(13) Uani 1 1 d . . . . .
H5 H 0.724175 0.573567 0.174308 0.040 Uiso 1 1 calc R U . . .
C6 C 0.6266(4) 0.5793(5) 0.3060(4) 0.0301(12) Uani 1 1 d . . . . .
H6 H 0.659780 0.515949 0.339180 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3165(4) 0.8392(4) 0.5201(5) 0.0452(15) Uani 1 1 d . . . . .
H8A H 0.303972 0.915180 0.493015 0.068 Uiso 1 1 calc R U . . .
H8B H 0.330913 0.842670 0.595886 0.068 Uiso 1 1 calc R U . . .
H8C H 0.249470 0.793158 0.506986 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3931(5) 0.7899(5) 0.3559(4) 0.0372(13) Uani 1 1 d . . . . .
H7A H 0.390034 0.867741 0.328631 0.045 Uiso 1 1 calc R U . . .
H7AB H 0.321130 0.752205 0.338475 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3103(3) 0.5290(3) 0.5157(4) 0.0223(9) Uani 1 1 d . . . . .
C10 C 0.2376(4) 0.5478(4) 0.5998(4) 0.0297(12) Uani 1 1 d . . . . .
H10 H 0.261260 0.591002 0.658554 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1299(5) 0.5024(5) 0.5963(5) 0.0379(14) Uani 1 1 d . . . . .
H11 H 0.079107 0.515354 0.652750 0.045 Uiso 1 1 calc R U . . .
C12 C 0.0960(4) 0.4384(4) 0.5115(5) 0.0380(13) Uani 1 1 d . . . . .
H12 H 0.022548 0.406666 0.510515 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1679(4) 0.4203(4) 0.4283(4) 0.0335(12) Uani 1 1 d . . . . .
H13 H 0.144292 0.376340 0.370006 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2746(4) 0.4667(4) 0.4301(4) 0.0250(11) Uani 1 1 d . . . . .
H14 H 0.323833 0.455704 0.372201 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5575(4) 0.6666(4) 0.6566(4) 0.0228(10) Uani 1 1 d . . . . .
C16 C 0.5920(4) 0.5994(4) 0.7396(4) 0.0267(10) Uani 1 1 d . . . . .
H16 H 0.581489 0.520420 0.736251 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6419(5) 0.6474(4) 0.8278(4) 0.0289(12) Uani 1 1 d . . . . .
H17 H 0.665135 0.600790 0.884401 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6579(4) 0.7621(4) 0.8340(4) 0.0286(11) Uani 1 1 d . . . . .
H18 H 0.692325 0.794418 0.894260 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6235(5) 0.8291(4) 0.7517(4) 0.0352(13) Uani 1 1 d . . . . .
H19 H 0.633854 0.908094 0.755921 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5738(5) 0.7832(4) 0.6625(4) 0.0311(12) Uani 1 1 d . . . . .
H20 H 0.551166 0.830268 0.606062 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C15 2.192(5) . ?
Pb1 C1 2.201(5) . ?
Pb1 C9 2.204(4) . ?
Pb1 Cl1 2.5548(11) . ?
Pb1 O1 2.618(3) . ?
O1 C8 1.398(6) . ?
O1 C7 1.458(6) . ?
C1 C6 1.380(7) . ?
C1 C2 1.384(6) . ?
C2 C3 1.391(6) . ?
C2 C7 1.515(7) . ?
C3 C4 1.386(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C9 C14 1.384(7) . ?
C9 C10 1.392(7) . ?
C10 C11 1.388(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.386(7) . ?
C15 C20 1.404(7) . ?
C16 C17 1.392(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

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
C15 Pb1 C1 122.32(18) . . ?
C15 Pb1 C9 120.11(19) . . ?
C1 Pb1 C9 111.93(18) . . ?
C15 Pb1 Cl1 97.02(13) . . ?
C1 Pb1 Cl1 97.07(13) . . ?
C9 Pb1 Cl1 99.79(11) . . ?
C15 Pb1 O1 86.57(15) . . ?
C1 Pb1 O1 70.80(15) . . ?
C9 Pb1 O1 88.89(13) . . ?
Cl1 Pb1 O1 167.20(8) . . ?
C8 O1 C7 110.9(4) . . ?
C8 O1 Pb1 122.8(3) . . ?
C7 O1 Pb1 104.7(3) . . ?
C6 C1 C2 119.8(5) . . ?
C6 C1 Pb1 121.2(4) . . ?
C2 C1 Pb1 119.0(3) . . ?
C1 C2 C3 119.6(5) . . ?
C1 C2 C7 121.4(4) . . ?
C3 C2 C7 118.9(5) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.5(5) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
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 . . ?
O1 C7 C2 108.7(4) . . ?
O1 C7 H7A 110.0 . . ?
C2 C7 H7A 110.0 . . ?
O1 C7 H7AB 110.0 . . ?
C2 C7 H7AB 110.0 . . ?
H7A C7 H7AB 108.3 . . ?
C14 C9 C10 120.1(4) . . ?
C14 C9 Pb1 117.6(3) . . ?
C10 C9 Pb1 122.3(4) . . ?
C11 C10 C9 118.9(5) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.5(5) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C9 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 C20 119.3(5) . . ?
C16 C15 Pb1 120.3(4) . . ?
C20 C15 Pb1 120.3(4) . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 121.2(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 119.4(5) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?

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 -1.5(7) . . . . ?
Pb1 C1 C2 C3 177.9(4) . . . . ?
C6 C1 C2 C7 177.2(5) . . . . ?
Pb1 C1 C2 C7 -3.5(6) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C7 C2 C3 C4 -178.6(5) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C2 C1 C6 C5 2.2(8) . . . . ?
Pb1 C1 C6 C5 -177.2(4) . . . . ?
C4 C5 C6 C1 -1.4(8) . . . . ?
C8 O1 C7 C2 -174.6(4) . . . . ?
Pb1 O1 C7 C2 -40.2(4) . . . . ?
C1 C2 C7 O1 34.0(7) . . . . ?
C3 C2 C7 O1 -147.4(5) . . . . ?
C14 C9 C10 C11 0.5(7) . . . . ?
Pb1 C9 C10 C11 -177.4(4) . . . . ?
C9 C10 C11 C12 0.8(8) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C12 C13 C14 C9 1.3(8) . . . . ?
C10 C9 C14 C13 -1.6(7) . . . . ?
Pb1 C9 C14 C13 176.5(4) . . . . ?
C20 C15 C16 C17 0.2(8) . . . . ?
Pb1 C15 C16 C17 177.4(4) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C17 C18 C19 C20 -0.5(9) . . . . ?
C18 C19 C20 C15 0.6(9) . . . . ?
C16 C15 C20 C19 -0.4(8) . . . . ?
Pb1 C15 C20 C19 -177.7(4) . . . . ?

_refine_diff_density_max         1.472
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.103

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1460KP_0mS_a
_database_code_depnum_ccdc_archive 'CCDC 2087428'
loop_
_audit_author_name
_audit_author_address
'Alejandro Metta-Magana'
;The University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_1460KP_0mS_a        
;
PROBLEM: Check Calcd Positive Resid. Density on       Pb1       2.65 eA-3
RESPONSE: The identity of the central atom was confirmed by 207Pb NMR and because of the starting materials.
;
_vrf_PLAT973_1460KP_0mS_a_2      
;
PROBLEM: Check Calcd Positive Resid. Density on       Pb2       2.40 eA-3
RESPONSE: The identity of the central atom was confirmed by 207Pb NMR and because of the starting materials.
;
# Added during the CSD deposition process: Tuesday 01 June 2021 10:58 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 Pb S'
_chemical_formula_sum            'C26 H24 Pb S'
_chemical_formula_weight         575.70

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4230(9)
_cell_length_b                   12.2886(10)
_cell_length_c                   17.8414(15)
_cell_angle_alpha                97.2220(10)
_cell_angle_beta                 95.6350(10)
_cell_angle_gamma                100.889(2)
_cell_volume                     2208.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6449
_cell_measurement_theta_min      2.3195
_cell_measurement_theta_max      28.675

_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    7.741
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device       'Bruker D8 SMART'
_diffrn_measurement_device_type  APEX
_diffrn_source                   'fine--focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26187
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.160
_diffrn_reflns_theta_max         30.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12190
_reflns_number_gt                8828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2014.9-0 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_bruker_data_scaling   'SADABS-2016/2 (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXL--2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL--2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XP (SIEMENS, 1996)'
_computing_publication_material  'Apex3 v2018.1-0 (Bruker AXS Inc., 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+4.7474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_special_details      
'intrinsic phasing method, G. Sheldrick, Acta Cryst, 2015, A71, 3-8'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12190
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         3.082
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.222

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_01V00507KP_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2087429'
loop_
_audit_author_name
_audit_author_address
'Alejandro Metta-Magana'
;The University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 O Pb'
_chemical_formula_sum            'C26 H24 O Pb'
_chemical_formula_weight         559.64

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2042(2)
_cell_length_b                   12.4317(3)
_cell_length_c                   17.7441(4)
_cell_angle_alpha                101.4870(10)
_cell_angle_beta                 95.0070(10)
_cell_angle_gamma                102.1170(10)
_cell_volume                     2137.04(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.2325
_cell_measurement_theta_max      36.325

_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    Not-measured
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    7.907
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5317
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_radiation_monochromator  'HELIOS multilayer optics'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            136896
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         37.785
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22964
_reflns_number_gt                16924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 V2018.7--2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXL--2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL--2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XP (SIEMENS, 1996)'
_computing_publication_material  'Apex3 v2018.7--2 (Bruker AXS Inc., 2018)'
_computing_bruker_data_scaling   'SADABS--2016/2 (Bruker AXS Inc.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+3.7178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22964
_refine_ls_number_parameters     590
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         3.237
_refine_diff_density_min         -2.455
_refine_diff_density_rms         0.178

