#------------------------------------------------------------------------------
#$Date: 2022-11-10 10:22:11 +0200 (Thu, 10 Nov 2022) $
#$Revision: 279178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106040.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_8106040
loop_
_publ_author_name
'Song, Wei'
'Li, Shi-Hui'
'Xu, Xue-Li'
_publ_section_title
;
 Crystal structure of
 4-(4′-(pyridin-4-yl)-[1,1′-biphenyl]-4-yl)pyridin-1-ium
 catena-poly[{5-carboxy-4′-methyl-[1,1′-biphenyl]-3-carboxylato-κ2
 O,O′}-(μ2-4′-methyl-[1,1′-biphenyl]-3,5-dicarboxylato-κ4
 O,O′:O′′,O′′′)lead(II)],
 C52H40N2O9Pb
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              51
_journal_page_last               53
_journal_paper_doi               10.1515/ncrs-2017-0131
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C52 H40 N2 O9 Pb'
_chemical_formula_weight         1044.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                115.835(6)
_cell_angle_beta                 97.680(4)
_cell_angle_gamma                90.493(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3025(4)
_cell_length_b                   14.1740(9)
_cell_length_c                   16.0428(9)
_cell_measurement_reflns_used    1124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.23
_cell_volume                     2083.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12074
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.113
_exptl_absorpt_correction_T_max  0.4030
_exptl_absorpt_correction_T_min  0.2480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0157P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                6185
_reflns_number_total             6798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0131_suppl.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        2083.7(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb01 Pb 0.108278(14) 0.864722(13) 0.507989(11) 0.02419(6) Uani 1 1 d . . .
O9 O 0.9667(3) 0.9967(2) 0.5929(2) 0.0318(8) Uani 1 1 d . . .
O8 O 0.8360(3) 0.8502(3) 0.5157(2) 0.0418(10) Uani 1 1 d . . .
O2 O 0.0274(4) 0.3456(3) 0.6748(2) 0.0501(10) Uani 1 1 d . . .
O7 O 0.3637(3) 0.8570(2) 0.5301(2) 0.0393(10) Uani 1 1 d . . .
O6 O 0.2760(3) 1.0049(2) 0.6096(2) 0.0353(9) Uani 1 1 d . . .
O3 O 0.1462(3) 0.3550(3) 0.5716(2) 0.0461(10) Uani 1 1 d . . .
H007 H 0.1508 0.2919 0.5560 0.069 Uiso 1 1 calc R . .
O4 O 0.1074(3) 0.8225(3) 0.6325(2) 0.0420(9) Uani 1 1 d . . .
C14 C 0.1211(4) 0.7240(4) 0.5982(3) 0.0295(12) Uani 1 1 d . . .
O5 O 0.1486(3) 0.6728(3) 0.5179(2) 0.0403(9) Uani 1 1 d . . .
C21 C 0.6185(4) 0.9556(4) 0.5835(3) 0.0264(11) Uani 1 1 d . . .
H00B H 0.6059 0.8861 0.5381 0.032 Uiso 1 1 calc R . .
C28 C 0.8577(4) 0.9454(4) 0.5710(3) 0.0257(11) Uani 1 1 d . . .
C18 C 0.6569(4) 1.1628(3) 0.7238(3) 0.0252(11) Uani 1 1 d . . .
C24 C 0.6246(5) 1.3978(4) 0.9515(3) 0.0399(14) Uani 1 1 d . . .
H00E H 0.5683 1.4175 0.9961 0.048 Uiso 1 1 calc R . .
C6 C 0.1024(4) 0.5612(4) 0.6226(3) 0.0293(12) Uani 1 1 d . . .
H00F H 0.1283 0.5224 0.5645 0.035 Uiso 1 1 calc R . .
C1 C 0.0708(4) 0.5117(4) 0.6748(3) 0.0296(12) Uani 1 1 d . . .
C17 C 0.5323(4) 1.1123(3) 0.6899(3) 0.0266(11) Uani 1 1 d . . .
H00H H 0.4609 1.1484 0.7144 0.032 Uiso 1 1 calc R . .
C3 C 0.0299(4) 0.6790(4) 0.7994(3) 0.0287(12) Uani 1 1 d . . .
C4 C 0.0605(4) 0.7258(4) 0.7448(3) 0.0281(11) Uani 1 1 d . . .
H00J H 0.0576 0.7983 0.7677 0.034 Uiso 1 1 calc R . .
C19 C 0.7624(4) 1.1085(4) 0.6831(3) 0.0275(11) Uani 1 1 d . . .
H00K H 0.8464 1.1420 0.7024 0.033 Uiso 1 1 calc R . .
C20 C 0.7428(4) 1.0046(3) 0.6139(3) 0.0230(11) Uani 1 1 d . . .
C8 C 0.0292(4) 0.7148(4) 0.9676(3) 0.0373(13) Uani 1 1 d . . .
H00M H 0.0695 0.6528 0.9558 0.045 Uiso 1 1 calc R . .
C12 C -0.0634(5) 0.8357(4) 0.9159(3) 0.0411(14) Uani 1 1 d . . .
H00N H -0.0860 0.8567 0.8688 0.049 Uiso 1 1 calc R . .
C13 C 0.0763(4) 0.3955(4) 0.6418(3) 0.0333(12) Uani 1 1 d . . .
C22 C 0.6808(4) 1.2705(4) 0.8039(3) 0.0263(11) Uani 1 1 d . . .
C29 C 0.3761(4) 0.9547(4) 0.5849(3) 0.0276(11) Uani 1 1 d . . .
C7 C -0.0035(4) 0.7425(4) 0.8958(3) 0.0301(12) Uani 1 1 d . . .
C9 C 0.0031(5) 0.7778(4) 1.0574(3) 0.0419(14) Uani 1 1 d . . .
H00U H 0.0252 0.7570 1.1047 0.050 Uiso 1 1 calc R . .
C5 C 0.0958(4) 0.6689(4) 0.6561(3) 0.0281(12) Uani 1 1 d . . .
C10 C -0.0555(4) 0.8715(4) 1.0772(3) 0.0363(13) Uani 1 1 d . . .
C16 C 0.5104(4) 1.0093(4) 0.6203(3) 0.0253(11) Uani 1 1 d . . .
C42 C 0.5226(4) 0.1984(4) 1.0221(3) 0.0344(13) Uani 1 1 d . . .
C23 C 0.5972(4) 1.3022(4) 0.8716(3) 0.0341(13) Uani 1 1 d . . .
H00Z H 0.5230 1.2594 0.8633 0.041 Uiso 1 1 calc R . .
C2 C 0.0315(4) 0.5686(4) 0.7627(3) 0.0296(11) Uani 1 1 d . . .
H010 H 0.0068 0.5340 0.7965 0.035 Uiso 1 1 calc R . .
N2 N 0.6241(5) -0.3930(4) 0.5609(3) 0.0564(15) Uani 1 1 d . . .
C43 C 0.6262(4) 0.2588(4) 1.0915(3) 0.0410(15) Uani 1 1 d . . .
H012 H 0.7097 0.2343 1.0883 0.049 Uiso 1 1 calc R . .
C45 C 0.4844(4) 0.3912(4) 1.1724(3) 0.0358(13) Uani 1 1 d . . .
C34 C 0.4898(5) -0.2715(4) 0.6613(4) 0.0490(17) Uani 1 1 d . . .
H014 H 0.4061 -0.2579 0.6774 0.059 Uiso 1 1 calc R . .
C11 C -0.0901(5) 0.8981(4) 1.0058(3) 0.0404(14) Uani 1 1 d . . .
H015 H -0.1325 0.9593 1.0173 0.048 Uiso 1 1 calc R . .
C39 C 0.5429(4) 0.0980(4) 0.9426(3) 0.0345(13) Uani 1 1 d . . .
C15 C -0.0820(6) 0.9414(5) 1.1762(3) 0.064(2) Uani 1 1 d . . .
H01A H -0.1172 0.8987 1.2019 0.097 Uiso 1 1 calc R . .
H01B H -0.1439 0.9909 1.1742 0.097 Uiso 1 1 calc R . .
H01C H -0.0014 0.9787 1.2148 0.097 Uiso 1 1 calc R . .
N1 N 0.4307(5) 0.6767(4) 1.3980(3) 0.0550(15) Uani 1 1 d . . .
H1 H 0.4205 0.7345 1.4453 0.066 Uiso 1 1 calc R . .
C26 C 0.8130(4) 1.4335(4) 0.8969(3) 0.0396(14) Uani 1 1 d . . .
H01D H 0.8850 1.4779 0.9042 0.047 Uiso 1 1 calc R . .
C35 C 0.5100(6) -0.3668(5) 0.5886(4) 0.0563(18) Uani 1 1 d . . .
H01I H 0.4380 -0.4152 0.5574 0.068 Uiso 1 1 calc R . .
C27 C 0.7869(4) 1.3384(4) 0.8173(3) 0.0339(13) Uani 1 1 d . . .
H01E H 0.8421 1.3199 0.7720 0.041 Uiso 1 1 calc R . .
C46 C 0.3816(4) 0.3323(4) 1.1044(3) 0.0435(16) Uani 1 1 d . . .
H01J H 0.2978 0.3561 1.1083 0.052 Uiso 1 1 calc R . .
C47 C 0.4005(4) 0.2383(4) 1.0303(4) 0.0441(16) Uani 1 1 d . . .
H01K H 0.3293 0.2011 0.9847 0.053 Uiso 1 1 calc R . .
C52 C 0.3531(5) 0.5054(5) 1.2934(3) 0.0478(16) Uani 1 1 d . . .
H01L H 0.2886 0.4503 1.2719 0.057 Uiso 1 1 calc R . .
C48 C 0.4645(5) 0.4928(4) 1.2511(3) 0.0347(13) Uani 1 1 d . . .
C36 C 0.5753(4) -0.0942(4) 0.7896(3) 0.0338(13) Uani 1 1 d . . .
C25 C 0.7323(5) 1.4634(4) 0.9660(3) 0.0381(14) Uani 1 1 d . . .
C38 C 0.6618(4) 0.0768(4) 0.9096(3) 0.0425(15) Uani 1 1 d . . .
H01M H 0.7325 0.1270 0.9383 0.051 Uiso 1 1 calc R . .
C51 C 0.3384(6) 0.5996(5) 1.3675(4) 0.0554(19) Uani 1 1 d . . .
H01N H 0.2635 0.6089 1.3960 0.066 Uiso 1 1 calc R . .
C44 C 0.6088(4) 0.3533(4) 1.1645(3) 0.0391(14) Uani 1 1 d . . .
H01O H 0.6804 0.3921 1.2088 0.047 Uiso 1 1 calc R . .
C49 C 0.5572(5) 0.5776(4) 1.2854(3) 0.0474(17) Uani 1 1 d . . .
H01P H 0.6324 0.5713 1.2577 0.057 Uiso 1 1 calc R . .
C30 C 0.7644(5) 1.5635(4) 1.0575(4) 0.0587(19) Uani 1 1 d . . .
H01F H 0.6845 1.5949 1.0763 0.088 Uiso 1 1 calc R . .
H01G H 0.8200 1.6119 1.0487 0.088 Uiso 1 1 calc R . .
H01H H 0.8087 1.5466 1.1053 0.088 Uiso 1 1 calc R . .
C33 C 0.5928(5) -0.1973(4) 0.7096(3) 0.0356(13) Uani 1 1 d . . .
C31 C 0.7237(6) -0.3210(5) 0.6068(4) 0.0570(18) Uani 1 1 d . . .
H01R H 0.8057 -0.3368 0.5882 0.068 Uiso 1 1 calc R . .
C32 C 0.7134(5) -0.2238(4) 0.6805(3) 0.0491(16) Uani 1 1 d . . .
H01S H 0.7871 -0.1767 0.7102 0.059 Uiso 1 1 calc R . .
C41 C 0.4572(5) -0.0731(5) 0.8217(4) 0.062(2) Uani 1 1 d . . .
H01T H 0.3865 -0.1233 0.7924 0.075 Uiso 1 1 calc R . .
C37 C 0.6776(5) -0.0176(4) 0.8349(3) 0.0417(15) Uani 1 1 d . . .
H01V H 0.7590 -0.0299 0.8147 0.050 Uiso 1 1 calc R . .
C40 C 0.4403(5) 0.0215(5) 0.8969(4) 0.061(2) Uani 1 1 d . . .
H01W H 0.3587 0.0335 0.9168 0.073 Uiso 1 1 calc R . .
C50 C 0.5397(5) 0.6703(5) 1.3593(4) 0.0520(17) Uani 1 1 d . . .
H01X H 0.6017 0.7273 1.3821 0.062 Uiso 1 1 calc R . .
O1 O 0.2316(4) 0.2233(3) 0.7225(4) 0.0900(19) Uani 1 1 d G . .
H1A H 0.1528 0.2395 0.7164 0.135 Uiso 1 1 d G . .
H1B H 0.2336 0.1568 0.6951 0.135 Uiso 1 1 d G . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Pb01 O9 82.60(11) . 1_455
O4 Pb01 O6 86.99(12) . .
O9 Pb01 O6 81.14(9) 1_455 .
O4 Pb01 O7 87.65(12) . .
O9 Pb01 O7 132.08(9) 1_455 .
O6 Pb01 O7 51.47(8) . .
C28 O9 Pb01 102.6(2) . 1_655
C29 O7 Pb01 89.6(2) . .
C29 O6 Pb01 98.0(3) . .
C13 O3 H007 109.5 . .
C14 O4 Pb01 105.0(3) . .
O5 C14 O4 122.5(5) . .
O5 C14 C5 119.9(5) . .
O4 C14 C5 117.5(4) . .
C20 C21 C16 120.6(4) . .
C20 C21 H00B 119.7 . .
C16 C21 H00B 119.7 . .
O8 C28 O9 125.0(4) . .
O8 C28 C20 117.7(4) . .
O9 C28 C20 117.2(4) . .
C17 C18 C19 118.0(4) . .
C17 C18 C22 121.7(3) . .
C19 C18 C22 120.3(4) . .
C25 C24 C23 121.6(4) . .
C25 C24 H00E 119.2 . .
C23 C24 H00E 119.2 . .
C1 C6 C5 120.2(4) . .
C1 C6 H00F 119.9 . .
C5 C6 H00F 119.9 . .
C6 C1 C2 121.0(5) . .
C6 C1 C13 122.4(4) . .
C2 C1 C13 116.6(5) . .
C18 C17 C16 122.1(4) . .
C18 C17 H00H 119.0 . .
C16 C17 H00H 119.0 . .
C4 C3 C2 118.1(4) . .
C4 C3 C7 121.4(4) . .
C2 C3 C7 120.5(5) . .
C3 C4 C5 122.5(5) . .
C3 C4 H00J 118.7 . .
C5 C4 H00J 118.7 . .
C20 C19 C18 120.8(4) . .
C20 C19 H00K 119.6 . .
C18 C19 H00K 119.6 . .
C21 C20 C19 119.8(3) . .
C21 C20 C28 119.5(4) . .
C19 C20 C28 120.7(4) . .
C7 C8 C9 121.3(5) . .
C7 C8 H00M 119.4 . .
C9 C8 H00M 119.4 . .
C7 C12 C11 120.8(5) . .
C7 C12 H00N 119.6 . .
C11 C12 H00N 119.6 . .
O2 C13 O3 124.1(5) . .
O2 C13 C1 125.0(5) . .
O3 C13 C1 110.8(5) . .
C27 C22 C23 118.0(4) . .
C27 C22 C18 122.8(4) . .
C23 C22 C18 119.1(4) . .
O6 C29 O7 120.5(4) . .
O6 C29 C16 120.4(4) . .
O7 C29 C16 119.1(3) . .
C8 C7 C12 117.7(4) . .
C8 C7 C3 122.3(4) . .
C12 C7 C3 119.8(5) . .
C10 C9 C8 120.6(5) . .
C10 C9 H00U 119.7 . .
C8 C9 H00U 119.7 . .
C6 C5 C4 118.8(5) . .
C6 C5 C14 121.4(4) . .
C4 C5 C14 119.8(4) . .
C11 C10 C9 118.2(4) . .
C11 C10 C15 121.2(5) . .
C9 C10 C15 120.5(5) . .
C17 C16 C21 118.6(4) . .
C17 C16 C29 121.9(3) . .
C21 C16 C29 119.5(4) . .
C47 C42 C43 116.6(4) . .
C47 C42 C39 121.7(4) . .
C43 C42 C39 121.7(4) . .
C24 C23 C22 120.3(5) . .
C24 C23 H00Z 119.9 . .
C22 C23 H00Z 119.9 . .
C1 C2 C3 119.3(5) . .
C1 C2 H010 120.4 . .
C3 C2 H010 120.4 . .
C35 N2 C31 115.7(4) . .
C44 C43 C42 122.1(4) . .
C44 C43 H012 118.9 . .
C42 C43 H012 118.9 . .
C46 C45 C44 117.9(4) . .
C46 C45 C48 121.3(4) . .
C44 C45 C48 120.8(4) . .
C33 C34 C35 120.2(5) . .
C33 C34 H014 119.9 . .
C35 C34 H014 119.9 . .
C10 C11 C12 121.4(5) . .
C10 C11 H015 119.3 . .
C12 C11 H015 119.3 . .
C38 C39 C40 117.2(4) . .
C38 C39 C42 122.6(4) . .
C40 C39 C42 120.1(4) . .
C10 C15 H01A 109.5 . .
C10 C15 H01B 109.5 . .
H01A C15 H01B 109.5 . .
C10 C15 H01C 109.5 . .
H01A C15 H01C 109.5 . .
H01B C15 H01C 109.5 . .
C51 N1 C50 123.6(4) . .
C51 N1 H1 118.2 . .
C50 N1 H1 118.2 . .
C27 C26 C25 120.7(5) . .
C27 C26 H01D 119.6 . .
C25 C26 H01D 119.6 . .
N2 C35 C34 124.3(5) . .
N2 C35 H01I 117.9 . .
C34 C35 H01I 117.9 . .
C22 C27 C26 121.3(4) . .
C22 C27 H01E 119.4 . .
C26 C27 H01E 119.4 . .
C45 C46 C47 121.3(4) . .
C45 C46 H01J 119.4 . .
C47 C46 H01J 119.4 . .
C42 C47 C46 121.7(4) . .
C42 C47 H01K 119.2 . .
C46 C47 H01K 119.2 . .
C51 C52 C48 119.7(5) . .
C51 C52 H01L 120.2 . .
C48 C52 H01L 120.2 . .
C52 C48 C49 117.9(4) . .
C52 C48 C45 120.9(5) . .
C49 C48 C45 121.3(4) . .
C41 C36 C37 117.4(4) . .
C41 C36 C33 121.1(4) . .
C37 C36 C33 121.6(4) . .
C24 C25 C26 118.1(4) . .
C24 C25 C30 120.0(5) . .
C26 C25 C30 121.9(5) . .
C39 C38 C37 121.3(5) . .
C39 C38 H01M 119.4 . .
C37 C38 H01M 119.4 . .
N1 C51 C52 119.7(5) . .
N1 C51 H01N 120.2 . .
C52 C51 H01N 120.2 . .
C43 C44 C45 120.4(4) . .
C43 C44 H01O 119.8 . .
C45 C44 H01O 119.8 . .
C50 C49 C48 121.0(5) . .
C50 C49 H01P 119.5 . .
C48 C49 H01P 119.5 . .
C25 C30 H01F 109.5 . .
C25 C30 H01G 109.5 . .
H01F C30 H01G 109.5 . .
C25 C30 H01H 109.5 . .
H01F C30 H01H 109.5 . .
H01G C30 H01H 109.5 . .
C34 C33 C32 116.0(4) . .
C34 C33 C36 121.7(4) . .
C32 C33 C36 122.2(4) . .
N2 C31 C32 124.3(5) . .
N2 C31 H01R 117.9 . .
C32 C31 H01R 117.9 . .
C33 C32 C31 119.5(5) . .
C33 C32 H01S 120.3 . .
C31 C32 H01S 120.3 . .
C36 C41 C40 121.6(5) . .
C36 C41 H01T 119.2 . .
C40 C41 H01T 119.2 . .
C36 C37 C38 121.5(4) . .
C36 C37 H01V 119.2 . .
C38 C37 H01V 119.2 . .
C39 C40 C41 121.1(4) . .
C39 C40 H01W 119.5 . .
C41 C40 H01W 119.5 . .
N1 C50 C49 118.1(5) . .
N1 C50 H01X 121.0 . .
C49 C50 H01X 121.0 . .
H1A O1 H1B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb01 O4 2.323(4) .
Pb01 O9 2.416(2) 1_455
Pb01 O6 2.440(3) .
Pb01 O7 2.617(3) .
O9 C28 1.253(5) .
O9 Pb01 2.416(2) 1_655
O8 C28 1.247(5) .
O2 C13 1.195(7) .
O7 C29 1.270(5) .
O6 C29 1.267(4) .
O3 C13 1.334(5) .
O3 H007 0.8200 .
O4 C14 1.274(5) .
C14 O5 1.247(5) .
C14 C5 1.496(7) .
C21 C20 1.372(6) .
C21 C16 1.403(5) .
C21 H00B 0.9300 .
C28 C20 1.521(5) .
C18 C17 1.383(6) .
C18 C19 1.402(5) .
C18 C22 1.498(5) .
C24 C25 1.370(7) .
C24 C23 1.393(5) .
C24 H00E 0.9300 .
C6 C1 1.371(7) .
C6 C5 1.385(6) .
C6 H00F 0.9300 .
C1 C2 1.405(6) .
C1 C13 1.499(7) .
C17 C16 1.391(5) .
C17 H00H 0.9300 .
C3 C4 1.373(7) .
C3 C2 1.412(6) .
C3 C7 1.501(6) .
C4 C5 1.396(6) .
C4 H00J 0.9300 .
C19 C20 1.396(5) .
C19 H00K 0.9300 .
C8 C7 1.373(7) .
C8 C9 1.391(6) .
C8 H00M 0.9300 .
C12 C7 1.388(6) .
C12 C11 1.392(6) .
C12 H00N 0.9300 .
C22 C27 1.381(7) .
C22 C23 1.399(6) .
C29 C16 1.491(6) .
C9 C10 1.388(7) .
C9 H00U 0.9300 .
C10 C11 1.361(7) .
C10 C15 1.525(6) .
C42 C47 1.382(6) .
C42 C43 1.396(6) .
C42 C39 1.480(5) .
C23 H00Z 0.9300 .
C2 H010 0.9300 .
N2 C35 1.311(6) .
N2 C31 1.327(7) .
C43 C44 1.375(5) .
C43 H012 0.9300 .
C45 C46 1.376(6) .
C45 C44 1.394(6) .
C45 C48 1.482(6) .
C34 C33 1.373(7) .
C34 C35 1.388(6) .
C34 H014 0.9300 .
C11 H015 0.9300 .
C39 C38 1.382(6) .
C39 C40 1.382(7) .
C15 H01A 0.9600 .
C15 H01B 0.9600 .
C15 H01C 0.9600 .
N1 C51 1.315(8) .
N1 C50 1.339(7) .
N1 H1 0.8600 .
C26 C27 1.387(5) .
C26 C25 1.393(7) .
C26 H01D 0.9300 .
C35 H01I 0.9300 .
C27 H01E 0.9300 .
C46 C47 1.383(6) .
C46 H01J 0.9300 .
C47 H01K 0.9300 .
C52 C51 1.374(6) .
C52 C48 1.384(7) .
C52 H01L 0.9300 .
C48 C49 1.387(8) .
C36 C41 1.369(6) .
C36 C37 1.380(7) .
C36 C33 1.499(5) .
C25 C30 1.525(6) .
C38 C37 1.383(5) .
C38 H01M 0.9300 .
C51 H01N 0.9300 .
C44 H01O 0.9300 .
C49 C50 1.367(6) .
C49 H01P 0.9300 .
C30 H01F 0.9600 .
C30 H01G 0.9600 .
C30 H01H 0.9600 .
C33 C32 1.383(6) .
C31 C32 1.388(6) .
C31 H01R 0.9300 .
C32 H01S 0.9300 .
C41 C40 1.392(6) .
C41 H01T 0.9300 .
C37 H01V 0.9300 .
C40 H01W 0.9300 .
C50 H01X 0.9300 .
O1 H1A 0.8498 .
O1 H1B 0.8501 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B O6 0.85 2.08 2.903(5) 164.2 1_545
O1 H1A O2 0.85 2.25 2.967(6) 142.4 .
N1 H1 O7 0.86 1.84 2.683(5) 167.0 1_556
O3 H007 O8 0.82 1.85 2.642(4) 161.6 2_666
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
O4 Pb01 O7 C29 -91.6(3) . . . .
O9 Pb01 O7 C29 -13.7(4) 1_455 . . .
O6 Pb01 O7 C29 -3.5(3) . . . .
O4 Pb01 O6 C29 93.0(3) . . . .
O9 Pb01 O6 C29 176.0(3) 1_455 . . .
O7 Pb01 O6 C29 3.6(3) . . . .
O9 Pb01 O4 C14 149.6(3) 1_455 . . .
O6 Pb01 O4 C14 -128.9(3) . . . .
O7 Pb01 O4 C14 -77.4(3) . . . .
Pb01 O4 C14 O5 9.5(5) . . . .
Pb01 O4 C14 C5 -167.2(3) . . . .
Pb01 O9 C28 O8 -2.2(6) 1_655 . . .
Pb01 O9 C28 C20 179.1(3) 1_655 . . .
C5 C6 C1 C2 0.0(6) . . . .
C5 C6 C1 C13 180.0(4) . . . .
C19 C18 C17 C16 2.6(7) . . . .
C22 C18 C17 C16 -175.1(5) . . . .
C2 C3 C4 C5 -1.6(6) . . . .
C7 C3 C4 C5 178.0(4) . . . .
C17 C18 C19 C20 -3.4(7) . . . .
C22 C18 C19 C20 174.4(4) . . . .
C16 C21 C20 C19 1.0(7) . . . .
C16 C21 C20 C28 -178.4(5) . . . .
C18 C19 C20 C21 1.6(7) . . . .
C18 C19 C20 C28 -179.0(5) . . . .
O8 C28 C20 C21 -6.8(7) . . . .
O9 C28 C20 C21 172.0(4) . . . .
O8 C28 C20 C19 173.8(5) . . . .
O9 C28 C20 C19 -7.4(7) . . . .
C6 C1 C13 O2 -165.2(5) . . . .
C2 C1 C13 O2 14.8(7) . . . .
C6 C1 C13 O3 16.4(6) . . . .
C2 C1 C13 O3 -163.6(4) . . . .
C17 C18 C22 C27 -154.8(5) . . . .
C19 C18 C22 C27 27.5(7) . . . .
C17 C18 C22 C23 29.1(7) . . . .
C19 C18 C22 C23 -148.5(5) . . . .
Pb01 O6 C29 O7 -6.7(5) . . . .
Pb01 O6 C29 C16 173.7(4) . . . .
Pb01 O7 C29 O6 6.2(5) . . . .
Pb01 O7 C29 C16 -174.2(4) . . . .
C9 C8 C7 C12 0.0(8) . . . .
C9 C8 C7 C3 176.7(4) . . . .
C11 C12 C7 C8 -0.5(7) . . . .
C11 C12 C7 C3 -177.2(5) . . . .
C4 C3 C7 C8 -146.3(5) . . . .
C2 C3 C7 C8 33.3(7) . . . .
C4 C3 C7 C12 30.3(6) . . . .
C2 C3 C7 C12 -150.1(4) . . . .
C7 C8 C9 C10 -0.7(8) . . . .
C1 C6 C5 C4 2.0(6) . . . .
C1 C6 C5 C14 -176.0(4) . . . .
C3 C4 C5 C6 -1.1(6) . . . .
C3 C4 C5 C14 176.8(4) . . . .
O5 C14 C5 C6 0.1(6) . . . .
O4 C14 C5 C6 177.0(4) . . . .
O5 C14 C5 C4 -177.8(4) . . . .
O4 C14 C5 C4 -0.9(6) . . . .
C8 C9 C10 C11 1.9(8) . . . .
C8 C9 C10 C15 -179.0(5) . . . .
C18 C17 C16 C21 -0.1(7) . . . .
C18 C17 C16 C29 179.1(5) . . . .
C20 C21 C16 C17 -1.7(7) . . . .
C20 C21 C16 C29 179.0(5) . . . .
O6 C29 C16 C17 8.4(8) . . . .
O7 C29 C16 C17 -171.3(5) . . . .
O6 C29 C16 C21 -172.4(5) . . . .
O7 C29 C16 C21 8.0(7) . . . .
C25 C24 C23 C22 0.4(8) . . . .
C27 C22 C23 C24 -2.5(7) . . . .
C18 C22 C23 C24 173.7(4) . . . .
C6 C1 C2 C3 -2.7(6) . . . .
C13 C1 C2 C3 177.3(4) . . . .
C4 C3 C2 C1 3.4(6) . . . .
C7 C3 C2 C1 -176.1(4) . . . .
C47 C42 C43 C44 0.0(8) . . . .
C39 C42 C43 C44 178.5(5) . . . .
C9 C10 C11 C12 -2.4(8) . . . .
C15 C10 C11 C12 178.5(5) . . . .
C7 C12 C11 C10 1.7(8) . . . .
C47 C42 C39 C38 152.0(6) . . . .
C43 C42 C39 C38 -26.3(8) . . . .
C47 C42 C39 C40 -26.8(8) . . . .
C43 C42 C39 C40 154.8(6) . . . .
C31 N2 C35 C34 -0.7(10) . . . .
C33 C34 C35 N2 0.0(10) . . . .
C23 C22 C27 C26 2.2(7) . . . .
C18 C22 C27 C26 -173.8(4) . . . .
C25 C26 C27 C22 0.1(8) . . . .
C44 C45 C46 C47 -0.1(9) . . . .
C48 C45 C46 C47 179.0(5) . . . .
C43 C42 C47 C46 -1.3(9) . . . .
C39 C42 C47 C46 -179.7(5) . . . .
C45 C46 C47 C42 1.4(9) . . . .
C51 C52 C48 C49 -0.6(8) . . . .
C51 C52 C48 C45 178.6(5) . . . .
C46 C45 C48 C52 39.1(8) . . . .
C44 C45 C48 C52 -141.9(6) . . . .
C46 C45 C48 C49 -141.8(6) . . . .
C44 C45 C48 C49 37.2(8) . . . .
C23 C24 C25 C26 1.9(8) . . . .
C23 C24 C25 C30 -175.6(5) . . . .
C27 C26 C25 C24 -2.1(8) . . . .
C27 C26 C25 C30 175.2(5) . . . .
C40 C39 C38 C37 -0.9(9) . . . .
C42 C39 C38 C37 -179.8(5) . . . .
C50 N1 C51 C52 1.6(10) . . . .
C48 C52 C51 N1 -0.5(9) . . . .
C42 C43 C44 C45 1.2(9) . . . .
C46 C45 C44 C43 -1.2(8) . . . .
C48 C45 C44 C43 179.7(5) . . . .
C52 C48 C49 C50 0.7(8) . . . .
C45 C48 C49 C50 -178.5(5) . . . .
C35 C34 C33 C32 0.6(8) . . . .
C35 C34 C33 C36 -179.0(5) . . . .
C41 C36 C33 C34 4.6(8) . . . .
C37 C36 C33 C34 -176.6(6) . . . .
C41 C36 C33 C32 -174.9(6) . . . .
C37 C36 C33 C32 3.8(8) . . . .
C35 N2 C31 C32 0.9(10) . . . .
C34 C33 C32 C31 -0.4(8) . . . .
C36 C33 C32 C31 179.2(5) . . . .
N2 C31 C32 C33 -0.4(9) . . . .
C37 C36 C41 C40 0.0(10) . . . .
C33 C36 C41 C40 178.8(6) . . . .
C41 C36 C37 C38 -0.2(9) . . . .
C33 C36 C37 C38 -178.9(5) . . . .
C39 C38 C37 C36 0.6(8) . . . .
C38 C39 C40 C41 0.7(9) . . . .
C42 C39 C40 C41 179.6(6) . . . .
C36 C41 C40 C39 -0.3(10) . . . .
C51 N1 C50 C49 -1.5(9) . . . .
C48 C49 C50 N1 0.3(8) . . . .
