#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:37:35 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061971.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061971
loop_
_publ_author_name
'Someşan, Adrian-Alexandru'
'Varga, Richard A.'
_publ_section_title
;
 Diaryllead(ii) species stabilized by C,O-chelating ligands
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20074
_journal_page_last               20077
_journal_paper_doi               10.1039/D2NJ03796C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C264 H360 O24 Pb8'
_chemical_formula_weight         5575.02
_chemical_name_common            asa267bp
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-07-26 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.1910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.1067(8)
_cell_length_b                   17.7692(8)
_cell_length_c                   19.6380(9)
_cell_measurement_reflns_used    8719
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2511
_cell_measurement_theta_min      2.2924
_cell_volume                     6296.8(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Bruker APEX4 2021.10-0'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            226223
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.388
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.477
_refine_diff_density_min         -2.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         15663
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+25.0619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13769
_reflns_number_total             15663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03796c2.cif
_cod_data_source_block           142richy
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061967--7061971.cif.
;
_cod_database_code               7061971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb1 0.19478(2) 0.21069(2) 0.71741(2) 0.01981(4) Uani d . . . 1 . .
Pb Pb2 0.29079(2) 0.33071(2) 0.78880(2) 0.02316(5) Uani d . . . 1 . .
O O1 0.3261(2) 0.0162(2) 0.87508(19) 0.0419(9) Uani d . . . 1 . .
O O2 0.16990(17) -0.03475(18) 0.65326(18) 0.0301(7) Uani d . . . 1 . .
O O3 0.0837(2) 0.2416(2) 0.45828(18) 0.0380(8) Uani d . . . 1 . .
O O4 0.36057(18) 0.25616(17) 1.01785(16) 0.0273(6) Uani d . . . 1 . .
C C1 0.1652(2) 0.1420(2) 0.7993(2) 0.0217(8) Uani d . . . 1 . .
C C2 0.2119(2) 0.0848(2) 0.8384(2) 0.0220(8) Uani d . . . 1 . .
C C3 0.1920(3) 0.0452(3) 0.8909(2) 0.0278(9) Uani d . . . 1 . .
H H3 0.223219 0.006311 0.917526 0.033000 Uiso calc U . R 1 . .
C C4 0.1269(3) 0.0625(3) 0.9042(3) 0.0314(10) Uani d . . . 1 . .
H H4 0.113940 0.035510 0.940103 0.038000 Uiso calc U . R 1 . .
C C5 0.0809(3) 0.1185(3) 0.8657(3) 0.0328(10) Uani d . . . 1 . .
H H5 0.036355 0.130213 0.874975 0.039000 Uiso calc U . R 1 . .
C C6 0.0998(2) 0.1578(3) 0.8133(2) 0.0265(9) Uani d . . . 1 . .
H H6 0.067754 0.196067 0.786608 0.032000 Uiso calc U . R 1 . .
C C7 0.2820(2) 0.0649(3) 0.8228(2) 0.0271(9) Uani d . . . 1 . .
H H7A 0.269029 0.040688 0.774833 0.033000 Uiso calc U . R 1 . .
H H7B 0.310189 0.111387 0.821686 0.033000 Uiso calc U . R 1 . .
C C8 0.3859(3) -0.0199(3) 0.8574(3) 0.0483(15) Uani d . . . 1 . .
C C9 0.4364(4) 0.0358(4) 0.8430(5) 0.070(2) Uani d . . . 1 . .
H H9A 0.479906 0.010093 0.838255 0.105000 Uiso calc U . R 1 . .
H H9B 0.452139 0.071871 0.882902 0.105000 Uiso calc U . R 1 . .
H H9C 0.410612 0.062665 0.798098 0.105000 Uiso calc U . R 1 . .
C C10 0.3546(5) -0.0740(5) 0.7961(6) 0.114(4) Uani d . . . 1 . .
H H10A 0.395130 -0.101545 0.787077 0.171000 Uiso calc U . R 1 . .
H H10B 0.326582 -0.046100 0.752639 0.171000 Uiso calc U . R 1 . .
H H10C 0.321605 -0.109749 0.808520 0.171000 Uiso calc U . R 1 . .
C C11 0.4247(5) -0.0635(7) 0.9261(5) 0.129(5) Uani d . . . 1 . .
H H11A 0.464495 -0.094099 0.919083 0.193000 Uiso calc U . R 1 . .
H H11B 0.388951 -0.096328 0.937564 0.193000 Uiso calc U . R 1 . .
H H11C 0.445807 -0.028116 0.965846 0.193000 Uiso calc U . R 1 . .
C C12 0.2548(2) 0.1394(2) 0.6607(2) 0.0228(8) Uani d . . . 1 . .
C C13 0.2269(2) 0.0720(2) 0.6254(2) 0.0250(9) Uani d . . . 1 . .
C C14 0.2687(3) 0.0321(3) 0.5911(3) 0.0317(10) Uani d . . . 1 . .
H H14 0.249034 -0.012695 0.565596 0.038000 Uiso calc U . R 1 . .
C C15 0.3382(3) 0.0566(3) 0.5936(3) 0.0403(13) Uani d . . . 1 . .
H H15 0.366050 0.028821 0.570024 0.048000 Uiso calc U . R 1 . .
C C16 0.3668(3) 0.1220(3) 0.6306(3) 0.0416(13) Uani d . . . 1 . .
H H16 0.415047 0.138479 0.633828 0.050000 Uiso calc U . R 1 . .
C C17 0.3248(3) 0.1633(3) 0.6631(3) 0.0324(10) Uani d . . . 1 . .
H H17 0.344340 0.208754 0.687448 0.039000 Uiso calc U . R 1 . .
C C18 0.1545(2) 0.0382(2) 0.6240(3) 0.0283(9) Uani d . . . 1 . .
H H18A 0.131562 0.069075 0.652951 0.034000 Uiso calc U . R 1 . .
H H18B 0.119866 0.035810 0.573851 0.034000 Uiso calc U . R 1 . .
C C19 0.1071(3) -0.0808(3) 0.6525(3) 0.0348(11) Uani d . . . 1 . .
C C20 0.1439(4) -0.1541(3) 0.6867(4) 0.064(2) Uani d . . . 1 . .
H H20A 0.105676 -0.190287 0.688067 0.096000 Uiso calc U . R 1 . .
H H20B 0.176775 -0.144111 0.735847 0.096000 Uiso calc U . R 1 . .
H H20C 0.172720 -0.174821 0.658033 0.096000 Uiso calc U . R 1 . .
C C21 0.0582(4) -0.0961(4) 0.5768(3) 0.0603(19) Uani d . . . 1 . .
H H21A 0.024667 -0.137866 0.576683 0.090000 Uiso calc U . R 1 . .
H H21B 0.088873 -0.109490 0.547209 0.090000 Uiso calc U . R 1 . .
H H21C 0.029153 -0.051020 0.556930 0.090000 Uiso calc U . R 1 . .
C C22 0.0659(3) -0.0468(3) 0.6987(3) 0.0412(12) Uani d . . . 1 . .
H H22A 0.028478 -0.082359 0.703056 0.062000 Uiso calc U . R 1 . .
H H22B 0.041685 -0.000115 0.676367 0.062000 Uiso calc U . R 1 . .
H H22C 0.100966 -0.035659 0.746701 0.062000 Uiso calc U . R 1 . .
C C23 0.0886(2) 0.2623(3) 0.6455(2) 0.0268(9) Uani d . . . 1 . .
C C24 0.0613(2) 0.2547(2) 0.5706(2) 0.0254(9) Uani d . . . 1 . .
C C25 -0.0072(3) 0.2870(3) 0.5334(3) 0.0356(11) Uani d . . . 1 . .
H H25 -0.027468 0.280809 0.482596 0.043000 Uiso calc U . R 1 . .
C C26 -0.0461(3) 0.3277(3) 0.5687(3) 0.0430(14) Uani d . . . 1 . .
H H26 -0.093223 0.348130 0.542610 0.052000 Uiso calc U . R 1 . .
C C27 -0.0165(3) 0.3387(3) 0.6422(3) 0.0466(15) Uani d . . . 1 . .
H H27 -0.041697 0.369205 0.666442 0.056000 Uiso calc U . R 1 . .
C C28 0.0501(3) 0.3052(3) 0.6804(3) 0.0396(12) Uani d . . . 1 . .
H H28 0.069724 0.311556 0.731217 0.048000 Uiso calc U . R 1 . .
C C29 0.1045(3) 0.2147(3) 0.5297(2) 0.0319(10) Uani d . . . 1 . .
H H29A 0.158138 0.223114 0.553990 0.038000 Uiso calc U . R 1 . .
H H29B 0.094881 0.159943 0.529406 0.038000 Uiso calc U . R 1 . .
C C30 0.1348(3) 0.2267(3) 0.4192(3) 0.0357(11) Uani d . . . 1 . .
C C31 0.2050(4) 0.2702(5) 0.4516(4) 0.073(2) Uani d . . . 1 . .
H H31A 0.233073 0.270875 0.417925 0.110000 Uiso calc U . R 1 . .
H H31B 0.234721 0.246238 0.496821 0.110000 Uiso calc U . R 1 . .
H H31C 0.193026 0.321857 0.461320 0.110000 Uiso calc U . R 1 . .
C C32 0.0934(4) 0.2560(4) 0.3435(3) 0.0627(19) Uani d . . . 1 . .
H H32A 0.124773 0.250543 0.313185 0.094000 Uiso calc U . R 1 . .
H H32B 0.081075 0.309220 0.346217 0.094000 Uiso calc U . R 1 . .
H H32C 0.047647 0.227022 0.322658 0.094000 Uiso calc U . R 1 . .
C C33 0.1483(4) 0.1438(3) 0.4162(3) 0.0480(14) Uani d . . . 1 . .
H H33A 0.179952 0.134763 0.386592 0.072000 Uiso calc U . R 1 . .
H H33B 0.100906 0.117779 0.394913 0.072000 Uiso calc U . R 1 . .
H H33C 0.172922 0.124807 0.465078 0.072000 Uiso calc U . R 1 . .
C C34 0.3999(2) 0.2891(2) 0.8612(2) 0.0267(9) Uani d . . . 1 . .
C C35 0.4113(2) 0.2470(2) 0.9234(2) 0.0264(9) Uani d . . . 1 . .
C C36 0.4834(3) 0.2271(3) 0.9647(3) 0.0392(12) Uani d . . . 1 . .
H H36 0.491434 0.198523 1.007460 0.047000 Uiso calc U . R 1 . .
C C37 0.5434(3) 0.2482(4) 0.9446(3) 0.0505(16) Uani d . . . 1 . .
H H37 0.592264 0.235349 0.974049 0.061000 Uiso calc U . R 1 . .
C C38 0.5322(3) 0.2879(4) 0.8815(3) 0.0484(15) Uani d . . . 1 . .
H H38 0.573106 0.301020 0.866633 0.058000 Uiso calc U . R 1 . .
C C39 0.4615(3) 0.3084(3) 0.8403(3) 0.0367(11) Uani d . . . 1 . .
H H39 0.454060 0.335970 0.797030 0.044000 Uiso calc U . R 1 . .
C C40 0.3494(3) 0.2214(2) 0.9495(2) 0.0266(9) Uani d . . . 1 . .
H H40A 0.300914 0.236480 0.914844 0.032000 Uiso calc U . R 1 . .
H H40B 0.350191 0.165915 0.954477 0.032000 Uiso calc U . R 1 . .
C C41 0.3223(3) 0.2234(3) 1.0630(3) 0.0380(12) Uani d . . . 1 . .
C C42 0.3355(4) 0.2802(4) 1.1241(3) 0.0479(14) Uani d . . . 1 . .
H H42A 0.309302 0.263910 1.156890 0.072000 Uiso calc U . R 1 . .
H H42B 0.316976 0.329659 1.104101 0.072000 Uiso calc U . R 1 . .
H H42C 0.388712 0.283591 1.150673 0.072000 Uiso calc U . R 1 . .
C C43 0.3581(5) 0.1486(4) 1.0919(4) 0.074(2) Uani d . . . 1 . .
H H43A 0.336563 0.129093 1.127263 0.112000 Uiso calc U . R 1 . .
H H43B 0.411553 0.155792 1.115064 0.112000 Uiso calc U . R 1 . .
H H43C 0.349352 0.112739 1.052082 0.112000 Uiso calc U . R 1 . .
C C44 0.2398(4) 0.2156(4) 1.0219(3) 0.0616(19) Uani d . . . 1 . .
H H44A 0.213879 0.200976 1.055411 0.092000 Uiso calc U . R 1 . .
H H44B 0.232183 0.177069 0.984519 0.092000 Uiso calc U . R 1 . .
H H44C 0.220363 0.263891 0.999480 0.092000 Uiso calc U . R 1 . .
C C45 0.3210(3) 0.3977(3) 0.7063(2) 0.0315(10) Uani d . . . 1 . .
C C46 0.3653(4) 0.4616(3) 0.7240(3) 0.0501(16) Uani d . . D 1 . .
C C47 0.3853(4) 0.4992(3) 0.6716(3) 0.0579(19) Uani d . . . 1 . .
H H47 0.415629 0.542731 0.684357 0.069000 Uiso calc U . R 1 . .
C C48 0.3619(3) 0.4746(3) 0.6010(3) 0.0415(13) Uani d . . . 1 . .
H H48 0.376727 0.500174 0.565520 0.050000 Uiso calc U . R 1 . .
C C49 0.3162(3) 0.4117(3) 0.5826(3) 0.0332(10) Uani d . . . 1 . .
H H49 0.299045 0.394675 0.534105 0.040000 Uiso calc U . R 1 . .
C C50 0.2956(2) 0.3737(2) 0.6349(2) 0.0258(9) Uani d . . . 1 . .
H H50 0.264015 0.331114 0.621740 0.031000 Uiso calc U . R 1 . .
C C51 0.4040(5) 0.4895(4) 0.8014(4) 0.0280(17) Uani d U P D 0.6 A 1
H H51A 0.394260 0.455778 0.837384 0.034000 Uiso calc U P R 0.6 A 1
H H51B 0.458138 0.494583 0.812035 0.034000 Uiso calc U P R 0.6 A 1
O O5 0.3696(4) 0.5599(4) 0.7987(4) 0.0405(17) Uani d . P D 0.6 A 1
C C51B 0.3652(9) 0.5007(8) 0.7959(7) 0.036(3) Uani d U P D 0.4 A 2
H H51C 0.313882 0.512670 0.793562 0.043000 Uiso calc U P R 0.4 A 2
H H51D 0.387470 0.466947 0.837515 0.043000 Uiso calc U P R 0.4 A 2
O O5B 0.4075(6) 0.5676(5) 0.8032(6) 0.035(3) Uani d . P D 0.4 A 2
C C52 0.4008(3) 0.6104(3) 0.8625(3) 0.0434(12) Uani d U P D 0.4 A 1
C C53 0.4200(14) 0.5661(15) 0.9320(11) 0.068(6) Uani d U P D 0.4 A 1
H H53A 0.424955 0.600513 0.972295 0.102000 Uiso calc U P R 0.4 A 1
H H53B 0.466955 0.539398 0.939973 0.102000 Uiso calc U P R 0.4 A 1
H H53C 0.380633 0.529554 0.928797 0.102000 Uiso calc U P R 0.4 A 1
C C54 0.3325(10) 0.6571(12) 0.8511(14) 0.053(5) Uani d U P D 0.4 A 1
H H54A 0.339945 0.690950 0.892278 0.079000 Uiso calc U P R 0.4 A 1
H H54B 0.290203 0.624028 0.846619 0.079000 Uiso calc U P R 0.4 A 1
H H54C 0.322772 0.686876 0.806922 0.079000 Uiso calc U P R 0.4 A 1
C C55 0.4640(9) 0.6593(12) 0.8586(12) 0.054(4) Uani d U P D 0.4 A 1
H H55A 0.480956 0.691204 0.901682 0.080000 Uiso calc U P R 0.4 A 1
H H55B 0.447064 0.691117 0.815536 0.080000 Uiso calc U P R 0.4 A 1
H H55C 0.504914 0.627402 0.856208 0.080000 Uiso calc U P R 0.4 A 1
C C52B 0.4008(3) 0.6104(3) 0.8625(3) 0.0434(12) Uani d U P D 0.35 A 2
C C53B 0.3872(12) 0.5715(12) 0.9250(10) 0.044(4) Uani d U P D 0.35 A 2
H H53D 0.396734 0.606694 0.965493 0.066000 Uiso calc U P R 0.35 A 2
H H53E 0.420387 0.528104 0.939715 0.066000 Uiso calc U P R 0.35 A 2
H H53F 0.335612 0.554456 0.910555 0.066000 Uiso calc U P R 0.35 A 2
C C54B 0.3458(13) 0.6733(14) 0.8372(14) 0.050(5) Uani d U P D 0.35 A 2
H H54D 0.353004 0.710002 0.876210 0.075000 Uiso calc U P R 0.35 A 2
H H54E 0.295409 0.652943 0.823518 0.075000 Uiso calc U P R 0.35 A 2
H H54F 0.353103 0.698079 0.795467 0.075000 Uiso calc U P R 0.35 A 2
C C55B 0.4775(9) 0.6306(11) 0.8739(13) 0.049(4) Uani d U P D 0.35 A 2
H H55D 0.495957 0.662277 0.916973 0.073000 Uiso calc U P R 0.35 A 2
H H55E 0.480691 0.658403 0.831891 0.073000 Uiso calc U P R 0.35 A 2
H H55F 0.507598 0.584840 0.880484 0.073000 Uiso calc U P R 0.35 A 2
C C52C 0.4008(3) 0.6104(3) 0.8625(3) 0.0434(12) Uani d U P D 0.25 B 3
C C53C 0.4698(14) 0.5841(16) 0.9276(13) 0.063(6) Uani d U P D 0.25 B 3
H H53G 0.514800 0.588555 0.914392 0.094000 Uiso calc U P R 0.25 B 3
H H53H 0.463027 0.531535 0.939256 0.094000 Uiso calc U P R 0.25 B 3
H H53I 0.474398 0.615798 0.969698 0.094000 Uiso calc U P R 0.25 B 3
C C54C 0.3355(14) 0.6139(18) 0.8900(16) 0.066(6) Uani d U P D 0.25 B 3
H H54G 0.289221 0.610262 0.849276 0.100000 Uiso calc U P R 0.25 B 3
H H54H 0.336516 0.661706 0.915250 0.100000 Uiso calc U P R 0.25 B 3
H H54I 0.338422 0.572044 0.923331 0.100000 Uiso calc U P R 0.25 B 3
C C55C 0.4243(17) 0.6930(12) 0.8510(16) 0.064(6) Uani d U P D 0.25 B 3
H H55G 0.385384 0.716280 0.810833 0.096000 Uiso calc U P R 0.25 B 3
H H55H 0.470705 0.691788 0.839922 0.096000 Uiso calc U P R 0.25 B 3
H H55I 0.431421 0.722323 0.894993 0.096000 Uiso calc U P R 0.25 B 3
C C56 0.2377(3) 0.4048(2) 0.8491(2) 0.0256(9) Uani d . . . 1 . .
C C57 0.1857(3) 0.4585(3) 0.8132(3) 0.0374(12) Uani d . . . 1 . .
C C58 0.1541(3) 0.5045(3) 0.8526(3) 0.0378(11) Uani d . . . 1 . .
H H58 0.118625 0.541261 0.828211 0.045000 Uiso calc U . R 1 . .
C C59 0.1736(3) 0.4974(3) 0.9265(3) 0.0364(11) Uani d . . . 1 . .
H H59 0.151534 0.528912 0.952850 0.044000 Uiso calc U . R 1 . .
C C60 0.2253(3) 0.4444(3) 0.9617(2) 0.0346(11) Uani d . . . 1 . .
H H60 0.238528 0.438993 1.012505 0.041000 Uiso calc U . R 1 . .
C C61 0.2583(3) 0.3987(2) 0.9236(2) 0.0277(9) Uani d . . . 1 . .
H H61 0.294993 0.363186 0.948445 0.033000 Uiso calc U . R 1 . .
O O6 0.1089(3) 0.5156(3) 0.7054(3) 0.0257(11) Uani d . P . 0.62 C 4
C C62 0.1763(5) 0.4747(5) 0.7330(4) 0.0227(15) Uani d . P . 0.62 C 4
H H62A 0.218447 0.504730 0.729148 0.027000 Uiso calc U P R 0.62 C 4
H H62B 0.173586 0.427048 0.706093 0.027000 Uiso calc U P R 0.62 C 4
O O6B 0.1609(7) 0.5265(6) 0.7159(5) 0.044(2) Uani d . P . 0.38 C 5
C C62B 0.1406(10) 0.4596(8) 0.7332(8) 0.037(3) Uani d . P . 0.38 C 5
H H62C 0.154886 0.418272 0.706617 0.044000 Uiso calc U P R 0.38 C 5
H H62D 0.086639 0.457146 0.725033 0.044000 Uiso calc U P R 0.38 C 5
C C63 0.1041(4) 0.5535(3) 0.6389(3) 0.0486(15) Uani d . . . 1 . .
C C64 0.1066(3) 0.4967(3) 0.5826(3) 0.0441(13) Uani d . . . 1 . .
H H64A 0.086147 0.519267 0.534563 0.066000 Uiso calc U . R 1 . .
H H64B 0.077271 0.452447 0.585749 0.066000 Uiso calc U . R 1 . .
H H64C 0.158093 0.481599 0.590871 0.066000 Uiso calc U . R 1 . .
C C65 0.1569(4) 0.6187(4) 0.6427(4) 0.070(2) Uani d . . . 1 . .
H H65A 0.143383 0.643610 0.595685 0.105000 Uiso calc U . R 1 . .
H H65B 0.207714 0.599557 0.655727 0.105000 Uiso calc U . R 1 . .
H H65C 0.153578 0.654790 0.679262 0.105000 Uiso calc U . R 1 . .
C C66 0.0250(5) 0.5804(5) 0.6241(5) 0.096(3) Uani d . . . 1 . .
H H66A 0.008719 0.608645 0.578764 0.144000 Uiso calc U . R 1 . .
H H66B 0.022792 0.613018 0.663627 0.144000 Uiso calc U . R 1 . .
H H66C -0.007552 0.536888 0.620481 0.144000 Uiso calc U . R 1 . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Pb1 C12 . . 109.95(15) ?
C1 Pb1 C23 . . 106.59(15) ?
C12 Pb1 C23 . . 114.97(16) ?
C1 Pb1 Pb2 . . 109.12(11) ?
C12 Pb1 Pb2 . . 108.38(11) ?
C23 Pb1 Pb2 . . 107.69(12) ?
C56 Pb2 C34 . . 110.58(16) ?
C56 Pb2 C45 . . 110.03(17) ?
C34 Pb2 C45 . . 103.22(18) ?
C56 Pb2 Pb1 . . 111.73(12) ?
C34 Pb2 Pb1 . . 112.33(11) ?
C45 Pb2 Pb1 . . 108.60(13) ?
C7 O1 C8 . . 115.6(4) ?
C18 O2 C19 . . 117.0(4) ?
C29 O3 C30 . . 116.5(4) ?
C40 O4 C41 . . 116.9(3) ?
C6 C1 C2 . . 119.2(4) ?
C6 C1 Pb1 . . 119.2(3) ?
C2 C1 Pb1 . . 121.6(3) ?
C3 C2 C1 . . 119.3(4) ?
C3 C2 C7 . . 120.4(4) ?
C1 C2 C7 . . 120.3(4) ?
C4 C3 C2 . . 120.4(4) ?
C5 C4 C3 . . 120.4(4) ?
C4 C5 C6 . . 119.7(4) ?
C5 C6 C1 . . 121.0(4) ?
O1 C7 C2 . . 110.9(4) ?
O1 C8 C9 . . 111.4(5) ?
O1 C8 C10 . . 109.7(6) ?
C9 C8 C10 . . 112.9(7) ?
O1 C8 C11 . . 102.0(5) ?
C9 C8 C11 . . 110.7(7) ?
C10 C8 C11 . . 109.6(8) ?
C17 C12 C13 . . 119.0(4) ?
C17 C12 Pb1 . . 117.1(3) ?
C13 C12 Pb1 . . 123.9(3) ?
C14 C13 C12 . . 119.2(4) ?
C14 C13 C18 . . 117.3(4) ?
C12 C13 C18 . . 123.5(4) ?
C15 C14 C13 . . 121.2(4) ?
C14 C15 C16 . . 119.4(4) ?
C15 C16 C17 . . 119.9(5) ?
C16 C17 C12 . . 121.2(4) ?
O2 C18 C13 . . 107.0(4) ?
O2 C19 C21 . . 110.9(4) ?
O2 C19 C22 . . 111.1(4) ?
C21 C19 C22 . . 113.1(5) ?
O2 C19 C20 . . 102.6(4) ?
C21 C19 C20 . . 109.2(5) ?
C22 C19 C20 . . 109.5(5) ?
C28 C23 C24 . . 119.9(4) ?
C28 C23 Pb1 . . 115.4(3) ?
C24 C23 Pb1 . . 124.7(3) ?
C25 C24 C23 . . 118.2(4) ?
C25 C24 C29 . . 120.0(4) ?
C23 C24 C29 . . 121.8(4) ?
C26 C25 C24 . . 121.4(5) ?
C25 C26 C27 . . 119.9(5) ?
C26 C27 C28 . . 119.6(5) ?
C27 C28 C23 . . 120.8(5) ?
O3 C29 C24 . . 110.3(4) ?
O3 C30 C31 . . 110.2(5) ?
O3 C30 C33 . . 110.8(4) ?
C31 C30 C33 . . 112.4(6) ?
O3 C30 C32 . . 103.2(4) ?
C31 C30 C32 . . 110.0(6) ?
C33 C30 C32 . . 109.7(5) ?
C35 C34 C39 . . 118.9(4) ?
C35 C34 Pb2 . . 125.7(3) ?
C39 C34 Pb2 . . 115.4(4) ?
C34 C35 C36 . . 119.2(4) ?
C34 C35 C40 . . 123.3(4) ?
C36 C35 C40 . . 117.5(4) ?
C37 C36 C35 . . 121.3(5) ?
C38 C37 C36 . . 119.7(5) ?
C39 C38 C37 . . 119.8(5) ?
C38 C39 C34 . . 121.0(5) ?
O4 C40 C35 . . 107.4(3) ?
O4 C41 C43 . . 109.1(5) ?
O4 C41 C44 . . 110.9(4) ?
C43 C41 C44 . . 112.4(6) ?
O4 C41 C42 . . 103.3(4) ?
C43 C41 C42 . . 110.3(5) ?
C44 C41 C42 . . 110.5(5) ?
C46 C45 C50 . . 118.9(4) ?
C46 C45 Pb2 . . 122.3(3) ?
C50 C45 Pb2 . . 118.7(3) ?
C47 C46 C45 . . 120.2(5) ?
C47 C46 C51 . . 114.8(5) ?
C45 C46 C51 . . 124.5(5) ?
C47 C46 C51B . . 122.5(6) ?
C45 C46 C51B . . 113.9(6) ?
C48 C47 C46 . . 121.2(5) ?
C47 C48 C49 . . 118.9(5) ?
C50 C49 C48 . . 120.4(4) ?
C49 C50 C45 . . 120.4(4) ?
O5 C51 C46 . . 100.6(6) ?
C51 O5 C52 . . 116.8(6) ?
O5B C51B C46 . . 107.0(8) ?
C51B O5B C52B . . 109.2(8) ?
O5 C52 C54 . . 96.8(11) ?
O5 C52 C55 . . 114.2(10) ?
C54 C52 C55 . . 110.2(11) ?
O5 C52 C53 . . 110.7(12) ?
C54 C52 C53 . . 111.3(11) ?
C55 C52 C53 . . 112.6(12) ?
O5B C52B C55B . . 84.4(10) ?
O5B C52B C54B . . 111.5(13) ?
C55B C52B C54B . . 115.3(12) ?
O5B C52B C53B . . 120.3(10) ?
C55B C52B C53B . . 115.1(12) ?
C54B C52B C53B . . 108.7(10) ?
C54C C52C C55C . . 108.7(14) ?
C54C C52C C53C . . 106.8(14) ?
C55C C52C C53C . . 101.1(13) ?
C61 C56 C57 . . 119.7(4) ?
C61 C56 Pb2 . . 119.6(3) ?
C57 C56 Pb2 . . 120.7(3) ?
C56 C57 C58 . . 119.3(4) ?
C56 C57 C62B . . 126.8(7) ?
C58 C57 C62B . . 111.3(8) ?
C56 C57 C62 . . 117.8(5) ?
C58 C57 C62 . . 121.8(5) ?
C59 C58 C57 . . 120.9(5) ?
C60 C59 C58 . . 119.4(4) ?
C59 C60 C61 . . 120.5(4) ?
C56 C61 C60 . . 120.0(4) ?
C62 O6 C63 . . 111.3(5) ?
O6 C62 C57 . . 105.7(5) ?
C62B O6B C63 . . 109.9(11) ?
O6B C62B C57 . . 99.2(11) ?
O6 C63 C64 . . 110.1(5) ?
O6 C63 C66 . . 94.7(5) ?
C64 C63 C66 . . 109.8(6) ?
O6 C63 C65 . . 117.8(6) ?
C64 C63 C65 . . 111.4(5) ?
C66 C63 C65 . . 111.8(6) ?
C64 C63 O6B . . 108.3(5) ?
C66 C63 O6B . . 126.3(7) ?
C65 C63 O6B . . 87.1(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 C1 . 2.234(4) ?
Pb1 C12 . 2.236(4) ?
Pb1 C23 . 2.252(4) ?
Pb1 Pb2 . 2.8615(2) ?
Pb2 C56 . 2.225(4) ?
Pb2 C34 . 2.228(5) ?
Pb2 C45 . 2.234(4) ?
O1 C7 . 1.394(5) ?
O1 C8 . 1.449(6) ?
O2 C18 . 1.410(5) ?
O2 C19 . 1.449(5) ?
O3 C29 . 1.410(5) ?
O3 C30 . 1.450(6) ?
O4 C40 . 1.428(5) ?
O4 C41 . 1.444(5) ?
C1 C6 . 1.394(6) ?
C1 C2 . 1.402(6) ?
C2 C3 . 1.400(6) ?
C2 C7 . 1.512(6) ?
C3 C4 . 1.386(6) ?
C4 C5 . 1.379(7) ?
C5 C6 . 1.385(6) ?
C8 C9 . 1.474(10) ?
C8 C10 . 1.503(11) ?
C8 C11 . 1.519(9) ?
C12 C17 . 1.390(6) ?
C12 C13 . 1.398(6) ?
C13 C14 . 1.396(6) ?
C13 C18 . 1.499(6) ?
C14 C15 . 1.383(7) ?
C15 C16 . 1.384(7) ?
C16 C17 . 1.388(6) ?
C19 C21 . 1.498(8) ?
C19 C22 . 1.509(7) ?
C19 C20 . 1.526(8) ?
C23 C28 . 1.387(6) ?
C23 C24 . 1.396(6) ?
C24 C25 . 1.396(6) ?
C24 C29 . 1.505(6) ?
C25 C26 . 1.377(8) ?
C26 C27 . 1.380(8) ?
C27 C28 . 1.381(7) ?
C30 C31 . 1.496(8) ?
C30 C33 . 1.499(7) ?
C30 C32 . 1.527(8) ?
C34 C35 . 1.388(6) ?
C34 C39 . 1.410(6) ?
C35 C36 . 1.395(7) ?
C35 C40 . 1.506(6) ?
C36 C37 . 1.381(8) ?
C37 C38 . 1.379(9) ?
C38 C39 . 1.376(8) ?
C41 C43 . 1.516(9) ?
C41 C44 . 1.522(8) ?
C41 C42 . 1.526(7) ?
C45 C46 . 1.390(7) ?
C45 C50 . 1.392(6) ?
C46 C47 . 1.382(7) ?
C46 C51 . 1.536(9) ?
C46 C51B . 1.573(12) ?
C47 C48 . 1.381(8) ?
C48 C49 . 1.389(7) ?
C49 C50 . 1.388(6) ?
C51 O5 . 1.406(9) ?
O5 C52 . 1.496(8) ?
C51B O5B . 1.418(12) ?
O5B C52B . 1.431(10) ?
C52 C54 . 1.500(15) ?
C52 C55 . 1.508(15) ?
C52 C53 . 1.514(16) ?
C52B C55B . 1.452(16) ?
C52B C54B . 1.503(16) ?
C52B C53B . 1.504(15) ?
C52C C54C . 1.517(19) ?
C52C C55C . 1.572(19) ?
C52C C53C . 1.58(2) ?
C56 C61 . 1.388(6) ?
C56 C57 . 1.390(6) ?
C57 C58 . 1.392(7) ?
C57 C62B . 1.524(16) ?
C57 C62 . 1.552(9) ?
C58 C59 . 1.381(7) ?
C59 C60 . 1.375(7) ?
C60 C61 . 1.389(6) ?
O6 C62 . 1.422(9) ?
O6 C63 . 1.444(7) ?
O6B C62B . 1.331(19) ?
O6B C63 . 1.617(12) ?
C63 C64 . 1.510(8) ?
C63 C66 . 1.520(10) ?
C63 C65 . 1.521(10) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -0.3(6) ?
Pb1 C1 C2 C3 . . . . 177.8(3) ?
C6 C1 C2 C7 . . . . 178.2(4) ?
Pb1 C1 C2 C7 . . . . -3.8(5) ?
C1 C2 C3 C4 . . . . -0.2(6) ?
C7 C2 C3 C4 . . . . -178.7(4) ?
C2 C3 C4 C5 . . . . 0.4(7) ?
C3 C4 C5 C6 . . . . 0.0(7) ?
C4 C5 C6 C1 . . . . -0.6(7) ?
C2 C1 C6 C5 . . . . 0.7(7) ?
Pb1 C1 C6 C5 . . . . -177.4(3) ?
C8 O1 C7 C2 . . . . 166.7(4) ?
C3 C2 C7 O1 . . . . -11.5(6) ?
C1 C2 C7 O1 . . . . 170.0(4) ?
C7 O1 C8 C9 . . . . 58.2(7) ?
C7 O1 C8 C10 . . . . -67.5(8) ?
C7 O1 C8 C11 . . . . 176.4(7) ?
C17 C12 C13 C14 . . . . -2.6(7) ?
Pb1 C12 C13 C14 . . . . 179.5(3) ?
C17 C12 C13 C18 . . . . 175.5(4) ?
Pb1 C12 C13 C18 . . . . -2.4(6) ?
C12 C13 C14 C15 . . . . 2.3(7) ?
C18 C13 C14 C15 . . . . -175.9(5) ?
C13 C14 C15 C16 . . . . -0.1(8) ?
C14 C15 C16 C17 . . . . -1.8(9) ?
C15 C16 C17 C12 . . . . 1.5(8) ?
C13 C12 C17 C16 . . . . 0.7(7) ?
Pb1 C12 C17 C16 . . . . 178.8(4) ?
C19 O2 C18 C13 . . . . -175.5(4) ?
C14 C13 C18 O2 . . . . 55.6(5) ?
C12 C13 C18 O2 . . . . -122.6(4) ?
C18 O2 C19 C21 . . . . 62.9(6) ?
C18 O2 C19 C22 . . . . -63.7(6) ?
C18 O2 C19 C20 . . . . 179.4(4) ?
C28 C23 C24 C25 . . . . -4.1(7) ?
Pb1 C23 C24 C25 . . . . 177.0(3) ?
C28 C23 C24 C29 . . . . 174.4(5) ?
Pb1 C23 C24 C29 . . . . -4.6(6) ?
C23 C24 C25 C26 . . . . 2.3(7) ?
C29 C24 C25 C26 . . . . -176.2(5) ?
C24 C25 C26 C27 . . . . 1.6(8) ?
C25 C26 C27 C28 . . . . -3.7(8) ?
C26 C27 C28 C23 . . . . 1.9(9) ?
C24 C23 C28 C27 . . . . 2.0(8) ?
Pb1 C23 C28 C27 . . . . -178.9(4) ?
C30 O3 C29 C24 . . . . 161.5(4) ?
C25 C24 C29 O3 . . . . 24.1(6) ?
C23 C24 C29 O3 . . . . -154.3(4) ?
C29 O3 C30 C31 . . . . -67.5(6) ?
C29 O3 C30 C33 . . . . 57.6(6) ?
C29 O3 C30 C32 . . . . 175.0(5) ?
C39 C34 C35 C36 . . . . 2.1(6) ?
Pb2 C34 C35 C36 . . . . -177.8(3) ?
C39 C34 C35 C40 . . . . -178.2(4) ?
Pb2 C34 C35 C40 . . . . 1.9(6) ?
C34 C35 C36 C37 . . . . -0.4(7) ?
C40 C35 C36 C37 . . . . 179.9(5) ?
C35 C36 C37 C38 . . . . -1.8(8) ?
C36 C37 C38 C39 . . . . 2.1(9) ?
C37 C38 C39 C34 . . . . -0.3(8) ?
C35 C34 C39 C38 . . . . -1.8(7) ?
Pb2 C34 C39 C38 . . . . 178.2(4) ?
C41 O4 C40 C35 . . . . -161.8(4) ?
C34 C35 C40 O4 . . . . -117.0(4) ?
C36 C35 C40 O4 . . . . 62.7(5) ?
C40 O4 C41 C43 . . . . 71.7(6) ?
C40 O4 C41 C44 . . . . -52.6(6) ?
C40 O4 C41 C42 . . . . -171.0(4) ?
C50 C45 C46 C47 . . . . -1.8(10) ?
Pb2 C45 C46 C47 . . . . 177.0(5) ?
C50 C45 C46 C51 . . . . -173.0(6) ?
Pb2 C45 C46 C51 . . . . 5.8(9) ?
C50 C45 C46 C51B . . . . 157.7(8) ?
Pb2 C45 C46 C51B . . . . -23.4(10) ?
C45 C46 C47 C48 . . . . 0.1(11) ?
C51 C46 C47 C48 . . . . 172.2(7) ?
C51B C46 C47 C48 . . . . -157.6(9) ?
C46 C47 C48 C49 . . . . 1.3(11) ?
C47 C48 C49 C50 . . . . -1.1(9) ?
C48 C49 C50 C45 . . . . -0.6(8) ?
C46 C45 C50 C49 . . . . 2.1(8) ?
Pb2 C45 C50 C49 . . . . -176.8(4) ?
C47 C46 C51 O5 . . . . 70.8(9) ?
C45 C46 C51 O5 . . . . -117.6(8) ?
C46 C51 O5 C52 . . . . -171.5(6) ?
C47 C46 C51B O5B . . . . -16.3(16) ?
C45 C46 C51B O5B . . . . -175.3(10) ?
C46 C51B O5B C52B . . . . 172.2(9) ?
C51 O5 C52 C54 . . . . -157.2(11) ?
C51 O5 C52 C55 . . . . 87.1(11) ?
C51 O5 C52 C53 . . . . -41.3(13) ?
C51B O5B C52B C55B . . . . 144.8(14) ?
C51B O5B C52B C54B . . . . -100.2(15) ?
C51B O5B C52B C53B . . . . 28.9(16) ?
C61 C56 C57 C58 . . . . -1.2(8) ?
Pb2 C56 C57 C58 . . . . -179.3(4) ?
C61 C56 C57 C62B . . . . -161.3(10) ?
Pb2 C56 C57 C62B . . . . 20.6(11) ?
C61 C56 C57 C62 . . . . 167.6(6) ?
Pb2 C56 C57 C62 . . . . -10.5(7) ?
C56 C57 C58 C59 . . . . 0.0(9) ?
C62B C57 C58 C59 . . . . 163.0(8) ?
C62 C57 C58 C59 . . . . -168.4(6) ?
C57 C58 C59 C60 . . . . 0.3(8) ?
C58 C59 C60 C61 . . . . 0.6(8) ?
C57 C56 C61 C60 . . . . 2.1(7) ?
Pb2 C56 C61 C60 . . . . -179.7(4) ?
C59 C60 C61 C56 . . . . -1.8(8) ?
C63 O6 C62 C57 . . . . 162.8(5) ?
C56 C57 C62 O6 . . . . 165.5(6) ?
C58 C57 C62 O6 . . . . -26.0(9) ?
C63 O6B C62B C57 . . . . -163.9(8) ?
C56 C57 C62B O6B . . . . -122.7(10) ?
C58 C57 C62B O6B . . . . 75.8(13) ?
C62 O6 C63 C64 . . . . 60.6(8) ?
C62 O6 C63 C66 . . . . 173.7(7) ?
C62 O6 C63 C65 . . . . -68.6(8) ?
C62B O6B C63 C64 . . . . -60.8(13) ?
C62B O6B C63 C66 . . . . 72.5(14) ?
C62B O6B C63 C65 . . . . -172.4(12) ?
