#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/28/7212839.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_7212839
loop_
_publ_author_name
'Najar, Adel M.'
'Tidmarsh, Ian S.'
'Ward, Michael D.'
_publ_section_title
;
 Lead(ii) complexes of bis- and tris-bidentate compartmental ligands based
 on pyridyl-pyrazole and pyridyl-triazole fragments: coordination networks
 and a discrete dimeric box
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3642
_journal_paper_doi               10.1039/c0ce00176g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C35 H36 Cl2 N13 O9.5 Pb'
_chemical_formula_weight         1068.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.555(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4736(5)
_cell_length_b                   22.5686(11)
_cell_length_c                   15.6899(6)
_cell_measurement_reflns_used    3046
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.12
_cell_measurement_theta_min      2.94
_cell_volume                     4293.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28195
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    4.122
_exptl_absorpt_correction_T_max  0.6833
_exptl_absorpt_correction_T_min  0.4928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7509
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0987P)²+10.0825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                4511
_reflns_number_total             7509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00176g.txt
_cod_data_source_block           imw1426_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C35 H36 Cl2 N13 O9.50 Pb'
_cod_database_code               7212839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Pb1 Pb 0.36696(4) 0.950822(19) 0.20895(3) 0.04405(18) Uani 1 1 d . . .
N111 N 0.3281(9) 0.9492(5) 0.3689(6) 0.055(3) Uani 1 1 d . . .
C112 C 0.4094(12) 0.9363(5) 0.4418(8) 0.053(3) Uani 1 1 d . . .
C113 C 0.3864(13) 0.9295(6) 0.5252(8) 0.061(4) Uani 1 1 d . . .
H113 H 0.4432 0.9200 0.5751 0.073 Uiso 1 1 calc R . .
C114 C 0.2799(15) 0.9370(6) 0.5321(9) 0.070(4) Uani 1 1 d . . .
H114 H 0.2622 0.9313 0.5872 0.084 Uiso 1 1 calc R A .
C115 C 0.1983(13) 0.9528(6) 0.4605(9) 0.068(4) Uani 1 1 d . . .
H115 H 0.1253 0.9607 0.4657 0.081 Uiso 1 1 calc R . .
C116 C 0.2265(13) 0.9567(6) 0.3798(9) 0.066(4) Uani 1 1 d . . .
H116 H 0.1695 0.9653 0.3295 0.079 Uiso 1 1 calc R A .
N121 N 0.6907(9) 0.9113(5) 0.4335(6) 0.057(3) Uani 1 1 d . . .
N122 N 0.6439(9) 0.9273(5) 0.3498(6) 0.055(3) Uani 1 1 d . . .
N123 N 0.5396(9) 0.9371(4) 0.3471(6) 0.051(3) Uani 1 1 d . A .
C124 C 0.5201(11) 0.9284(6) 0.4269(7) 0.051(3) Uani 1 1 d . A .
C125 C 0.6168(12) 0.9126(6) 0.4839(8) 0.058(3) Uani 1 1 d . . .
H125 H 0.6289 0.9045 0.5448 0.070 Uiso 1 1 calc R A .
C126 C 0.8120(11) 0.8972(7) 0.4546(8) 0.066(4) Uani 1 1 d . . .
H12A H 0.8544 0.9328 0.4458 0.080 Uiso 1 1 calc R A .
H12B H 0.8365 0.8848 0.5167 0.080 Uiso 1 1 calc R . .
N131 N 0.5482(9) 0.9607(4) 0.1378(7) 0.055(3) Uani 1 1 d . . .
C132 C 0.5524(10) 0.9357(5) 0.0628(7) 0.047(3) Uani 1 1 d . . .
C133 C 0.6399(12) 0.9449(7) 0.0227(9) 0.068(4) Uani 1 1 d . . .
H133 H 0.6408 0.9273 -0.0320 0.081 Uiso 1 1 calc R . .
C134 C 0.7258(14) 0.9813(9) 0.0667(13) 0.093(6) Uani 1 1 d . . .
H134 H 0.7871 0.9887 0.0419 0.111 Uiso 1 1 calc R A .
C135 C 0.7220(13) 1.0058(7) 0.1442(11) 0.081(5) Uani 1 1 d . . .
H135 H 0.7803 1.0303 0.1750 0.098 Uiso 1 1 calc R . .
C136 C 0.6318(13) 0.9947(7) 0.1777(9) 0.073(4) Uani 1 1 d . . .
H136 H 0.6290 1.0122 0.2322 0.087 Uiso 1 1 calc R A .
N141 N 0.3357(9) 0.8481(4) -0.0716(6) 0.051(2) Uani 1 1 d . . .
N142 N 0.2910(9) 0.8652(5) -0.0049(7) 0.057(3) Uani 1 1 d . . .
N143 N 0.3635(8) 0.8973(4) 0.0490(6) 0.046(2) Uani 1 1 d . A .
C144 C 0.4576(10) 0.9006(5) 0.0186(6) 0.043(3) Uani 1 1 d . A .
C145 C 0.4371(11) 0.8690(5) -0.0603(7) 0.052(3) Uani 1 1 d . . .
H145 H 0.4859 0.8638 -0.0980 0.062 Uiso 1 1 calc R A .
C146 C 0.2726(12) 0.8153(6) -0.1450(8) 0.070(4) Uani 1 1 d . . .
H14A H 0.2745 0.8367 -0.1997 0.084 Uiso 1 1 calc R A .
H14B H 0.1949 0.8137 -0.1404 0.084 Uiso 1 1 calc R . .
N151 N 0.4050(8) 0.8377(4) 0.2242(6) 0.047(2) Uani 1 1 d . . .
C152 C 0.3190(11) 0.8007(6) 0.2094(8) 0.055(3) Uani 1 1 d . . .
C153 C 0.3348(12) 0.7409(6) 0.1949(10) 0.074(4) Uani 1 1 d . . .
H153 H 0.2734 0.7147 0.1830 0.089 Uiso 1 1 calc R . .
C154 C 0.4402(18) 0.7191(9) 0.1979(15) 0.118(7) Uani 1 1 d . . .
H154 H 0.4527 0.6782 0.1897 0.142 Uiso 1 1 calc R A .
C155 C 0.5261(13) 0.7597(7) 0.2131(10) 0.077(4) Uani 1 1 d . . .
H155 H 0.5991 0.7470 0.2144 0.093 Uiso 1 1 calc R . .
C156 C 0.5057(11) 0.8175(6) 0.2262(7) 0.056(3) Uani 1 1 d . . .
H156 H 0.5656 0.8446 0.2373 0.067 Uiso 1 1 calc R A .
N161 N 0.0371(9) 0.8417(5) 0.1905(7) 0.056(3) Uani 1 1 d . . .
N162 N 0.0861(9) 0.8932(5) 0.1885(7) 0.062(3) Uani 1 1 d . . .
N163 N 0.1917(8) 0.8817(4) 0.1965(7) 0.050(2) Uani 1 1 d . A .
C164 C 0.2098(10) 0.8237(5) 0.2023(8) 0.050(3) Uani 1 1 d . A .
C165 C 0.1081(12) 0.7983(6) 0.1975(9) 0.064(4) Uani 1 1 d . . .
H165 H 0.0925 0.7571 0.1991 0.077 Uiso 1 1 calc R A .
C166 C -0.0834(11) 0.8395(8) 0.1790(9) 0.072(4) Uani 1 1 d . . .
H16A H -0.1147 0.8108 0.1320 0.086 Uiso 1 1 calc R A .
H16B H -0.1148 0.8789 0.1600 0.086 Uiso 1 1 calc R . .
C171 C 0.8328(10) 0.8483(6) 0.3959(7) 0.049(3) Uani 1 1 d . . .
C172 C 0.8041(10) 0.7893(6) 0.4072(8) 0.052(3) Uani 1 1 d . . .
H172 H 0.7776 0.7788 0.4572 0.062 Uiso 1 1 calc R A .
C173 C 0.8135(10) 0.7473(6) 0.3487(8) 0.057(3) Uani 1 1 d . . .
C174 C 0.8519(10) 0.7625(6) 0.2750(8) 0.054(3) Uani 1 1 d . . .
H174 H 0.8576 0.7330 0.2330 0.064 Uiso 1 1 calc R A .
C175 C 0.8825(9) 0.8215(6) 0.2626(7) 0.050(3) Uani 1 1 d . . .
C176 C 0.8715(9) 0.8640(5) 0.3242(8) 0.049(3) Uani 1 1 d . . .
H176 H 0.8909 0.9040 0.3165 0.059 Uiso 1 1 calc R A .
Cl1X Cl 0.4331(5) 1.1259(3) 0.2616(4) 0.0686(12) Uiso 0.50 1 d PDU A 1
O12X O 0.3777(10) 1.1489(6) 0.3254(7) 0.0733(18) Uiso 0.50 1 d PDU A 1
O13X O 0.4221(12) 1.0625(3) 0.2575(9) 0.0703(14) Uiso 0.50 1 d PDU A 1
O14X O 0.3848(11) 1.1510(6) 0.1770(5) 0.074(2) Uiso 0.50 1 d PDU A 1
O15X O 0.5482(6) 1.1414(6) 0.2868(9) 0.079(2) Uiso 0.50 1 d PDU A 1
Cl1Y Cl 0.3910(5) 1.1187(3) 0.2534(4) 0.0663(12) Uiso 0.50 1 d PDU B 2
O12Y O 0.4561(10) 1.1596(5) 0.3150(7) 0.0742(19) Uiso 0.50 1 d PDU B 2
O13Y O 0.4628(10) 1.0757(5) 0.2273(8) 0.070(2) Uiso 0.50 1 d PDU B 2
O14Y O 0.3319(10) 1.1506(6) 0.1774(6) 0.076(2) Uiso 0.50 1 d PDU B 2
O15Y O 0.3140(9) 1.0888(6) 0.2940(8) 0.075(2) Uiso 0.50 1 d PDU B 2
Cl2X Cl 0.5528(5) 0.5709(3) 0.1454(4) 0.0687(13) Uiso 0.50 1 d PDU C 1
O22X O 0.4505(8) 0.5697(7) 0.1729(9) 0.072(2) Uiso 0.50 1 d PDU C 1
O23X O 0.6337(11) 0.6038(6) 0.2082(7) 0.077(2) Uiso 0.50 1 d PDU C 1
O24X O 0.5914(12) 0.5113(4) 0.1397(9) 0.071(2) Uiso 0.50 1 d PDU C 1
O25X O 0.5356(11) 0.5990(6) 0.0609(5) 0.074(2) Uiso 0.50 1 d PDU C 1
Cl2Y Cl 0.5289(5) 0.5539(3) 0.1708(4) 0.0684(13) Uiso 0.50 1 d PDU D 2
O22Y O 0.5383(11) 0.5047(4) 0.2307(7) 0.074(3) Uiso 0.50 1 d PDU D 2
O23Y O 0.6129(11) 0.5969(5) 0.2054(8) 0.074(2) Uiso 0.50 1 d PDU D 2
O24Y O 0.4217(8) 0.5807(6) 0.1599(9) 0.071(2) Uiso 0.50 1 d PDU D 2
O25Y O 0.5423(12) 0.5329(6) 0.0872(5) 0.0731(19) Uiso 0.50 1 d PDU D 2
O11S O 0.1989(12) 1.0095(7) 0.1166(11) 0.157(3) Uani 1 1 d DU A .
N12S N 0.0666(12) 1.0798(7) 0.0915(10) 0.157(3) Uani 1 1 d DU A .
C13S C 0.1250(16) 1.0377(9) 0.1360(11) 0.157(3) Uani 1 1 d DU . .
H13S H 0.1081 1.0278 0.1902 0.189 Uiso 1 1 calc R A .
C14S C 0.1008(17) 1.1099(10) 0.0185(14) 0.158(3) Uani 1 1 d DU . .
H14C H 0.1664 1.0903 0.0076 0.236 Uiso 1 1 calc R A .
H14D H 0.1178 1.1515 0.0339 0.236 Uiso 1 1 calc R . .
H14E H 0.0408 1.1078 -0.0344 0.236 Uiso 1 1 calc R . .
C15S C -0.0265(16) 1.1024(10) 0.1218(15) 0.158(3) Uani 1 1 d DU . .
H15A H -0.0950 1.0914 0.0800 0.236 Uiso 1 1 calc R A .
H15B H -0.0214 1.1457 0.1264 0.236 Uiso 1 1 calc R . .
H15C H -0.0260 1.0855 0.1794 0.236 Uiso 1 1 calc R . .
O21S O 0.3164(11) 0.7586(8) 0.5032(10) 0.072(3) Uani 0.50 1 d PDU . .
C22S C 0.3677(17) 0.7726(12) 0.4332(10) 0.072(3) Uani 0.50 1 d PDU . .
H22A H 0.3474 0.8129 0.4102 0.087 Uiso 0.50 1 calc PR . .
H22B H 0.3468 0.7436 0.3847 0.087 Uiso 0.50 1 calc PR . .
C23S C 0.4915(17) 0.7686(12) 0.4772(16) 0.072(3) Uani 0.50 1 d PDU . .
H23A H 0.5071 0.7915 0.5317 0.109 Uiso 0.50 1 calc PR . .
H23B H 0.5343 0.7847 0.4375 0.109 Uiso 0.50 1 calc PR . .
H23C H 0.5119 0.7271 0.4902 0.109 Uiso 0.50 1 calc PR . .
C24S C 0.2037(13) 0.7705(11) 0.4617(12) 0.073(3) Uani 0.50 1 d PDU . .
H24A H 0.1781 0.7453 0.4092 0.087 Uiso 0.50 1 calc PR . .
H24B H 0.1930 0.8127 0.4443 0.087 Uiso 0.50 1 calc PR . .
C25S C 0.143(2) 0.7551(12) 0.5335(15) 0.073(3) Uani 0.50 1 d PDU . .
H25A H 0.1614 0.7146 0.5542 0.109 Uiso 0.50 1 calc PR . .
H25B H 0.0630 0.7581 0.5094 0.109 Uiso 0.50 1 calc PR . .
H25C H 0.1650 0.7829 0.5825 0.109 Uiso 0.50 1 calc PR . .
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'
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'
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'
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
N151 Pb1 O11S 130.9(5) . .
N151 Pb1 N163 63.8(3) . .
O11S Pb1 N163 73.6(4) . .
N151 Pb1 N111 88.3(3) . .
O11S Pb1 N111 103.3(4) . .
N163 Pb1 N111 74.5(3) . .
N151 Pb1 O13X 150.5(4) . .
O11S Pb1 O13X 78.4(5) . .
N163 Pb1 O13X 136.6(4) . .
N111 Pb1 O13X 80.5(4) . .
N151 Pb1 N123 73.6(3) . .
O11S Pb1 N123 153.1(5) . .
N163 Pb1 N123 118.8(3) . .
N111 Pb1 N123 61.8(3) . .
O13X Pb1 N123 77.0(4) . .
N151 Pb1 N131 88.1(3) . .
O11S Pb1 N131 111.2(4) . .
N163 Pb1 N131 139.2(3) . .
N111 Pb1 N131 136.9(3) . .
O13X Pb1 N131 81.9(4) . .
N123 Pb1 N131 76.0(3) . .
N151 Pb1 N143 67.7(3) . .
O11S Pb1 N143 83.0(4) . .
N163 Pb1 N143 80.8(3) . .
N111 Pb1 N143 151.4(3) . .
O13X Pb1 N143 128.0(3) . .
N123 Pb1 N143 121.2(3) . .
N131 Pb1 N143 60.6(3) . .
C116 N111 C112 117.4(10) . .
C116 N111 Pb1 120.6(8) . .
C112 N111 Pb1 121.8(8) . .
N111 C112 C113 121.7(12) . .
N111 C112 C124 115.7(10) . .
C113 C112 C124 122.6(12) . .
C114 C113 C112 118.2(13) . .
C114 C113 H113 120.9 . .
C112 C113 H113 120.9 . .
C113 C114 C115 120.9(13) . .
C113 C114 H114 119.6 . .
C115 C114 H114 119.6 . .
C114 C115 C116 117.6(14) . .
C114 C115 H115 121.2 . .
C116 C115 H115 121.2 . .
N111 C116 C115 124.1(14) . .
N111 C116 H116 118.0 . .
C115 C116 H116 118.0 . .
C125 N121 N122 111.3(10) . .
C125 N121 C126 131.8(10) . .
N122 N121 C126 116.9(10) . .
N123 N122 N121 106.0(9) . .
N122 N123 C124 109.8(10) . .
N122 N123 Pb1 130.3(7) . .
C124 N123 Pb1 118.8(8) . .
N123 C124 C125 108.8(12) . .
N123 C124 C112 120.9(11) . .
C125 C124 C112 130.2(11) . .
N121 C125 C124 103.9(10) . .
N121 C125 H125 128.0 . .
C124 C125 H125 128.0 . .
C171 C126 N121 109.4(10) . .
C171 C126 H12A 109.8 . .
N121 C126 H12A 109.8 . .
C171 C126 H12B 109.8 . .
N121 C126 H12B 109.8 . .
H12A C126 H12B 108.2 . .
C132 N131 C136 118.6(12) . .
C132 N131 Pb1 122.4(8) . .
C136 N131 Pb1 118.9(10) . .
N131 C132 C133 122.5(11) . .
N131 C132 C144 117.5(11) . .
C133 C132 C144 119.9(11) . .
C134 C133 C132 117.1(14) . .
C134 C133 H133 121.5 . .
C132 C133 H133 121.5 . .
C135 C134 C133 120.1(16) . .
C135 C134 H134 120.0 . .
C133 C134 H134 120.0 . .
C134 C135 C136 118.4(15) . .
C134 C135 H135 120.8 . .
C136 C135 H135 120.8 . .
N131 C136 C135 123.3(15) . .
N131 C136 H136 118.3 . .
C135 C136 H136 118.3 . .
C145 N141 N142 110.4(9) . .
C145 N141 C146 128.2(11) . .
N142 N141 C146 121.3(11) . .
N143 N142 N141 108.1(10) . .
N142 N143 C144 109.0(9) . .
N142 N143 Pb1 133.6(8) . .
C144 N143 Pb1 117.3(7) . .
N143 C144 C145 106.7(11) . .
N143 C144 C132 122.0(10) . .
C145 C144 C132 131.1(11) . .
N141 C145 C144 105.7(11) . .
N141 C145 H145 127.2 . .
C144 C145 H145 127.2 . .
N141 C146 C173 113.8(10) . 4_575
N141 C146 H14A 108.8 . .
C173 C146 H14A 108.8 4_575 .
N141 C146 H14B 108.8 . .
C173 C146 H14B 108.8 4_575 .
H14A C146 H14B 107.7 . .
C156 N151 C152 120.2(11) . .
C156 N151 Pb1 119.4(8) . .
C152 N151 Pb1 118.5(8) . .
N151 C152 C153 119.8(13) . .
N151 C152 C164 119.6(12) . .
C153 C152 C164 120.5(13) . .
C154 C153 C152 120.3(15) . .
C154 C153 H153 119.8 . .
C152 C153 H153 119.8 . .
C155 C154 C153 117.2(16) . .
C155 C154 H154 121.4 . .
C153 C154 H154 121.4 . .
C156 C155 C154 119.8(15) . .
C156 C155 H155 120.1 . .
C154 C155 H155 120.1 . .
N151 C156 C155 122.6(13) . .
N151 C156 H156 118.7 . .
C155 C156 H156 118.7 . .
C165 N161 N162 110.8(11) . .
C165 N161 C166 129.4(12) . .
N162 N161 C166 119.6(11) . .
N161 N162 N163 106.5(10) . .
N162 N163 C164 110.5(10) . .
N162 N163 Pb1 132.7(8) . .
C164 N163 Pb1 116.7(8) . .
N163 C164 C165 105.5(11) . .
N163 C164 C152 120.4(12) . .
C165 C164 C152 134.1(12) . .
N161 C165 C164 106.7(11) . .
N161 C165 H165 126.6 . .
C164 C165 H165 126.6 . .
N161 C166 C175 112.7(10) . 1_455
N161 C166 H16A 109.0 . .
C175 C166 H16A 109.0 1_455 .
N161 C166 H16B 109.0 . .
C175 C166 H16B 109.0 1_455 .
H16A C166 H16B 107.8 . .
C176 C171 C172 119.9(11) . .
C176 C171 C126 117.3(12) . .
C172 C171 C126 122.4(12) . .
C173 C172 C171 121.2(12) . .
C173 C172 H172 119.4 . .
C171 C172 H172 119.4 . .
C172 C173 C174 119.6(12) . .
C172 C173 C146 122.0(13) . 4_676
C174 C173 C146 118.1(12) . 4_676
C173 C174 C175 120.2(12) . .
C173 C174 H174 119.9 . .
C175 C174 H174 119.9 . .
C176 C175 C174 118.7(11) . .
C176 C175 C166 120.5(12) . 1_655
C174 C175 C166 120.5(12) . 1_655
C171 C176 C175 120.2(11) . .
C171 C176 H176 119.9 . .
C175 C176 H176 119.9 . .
O14X Cl1X O13X 109.63(15) . .
O14X Cl1X O15X 109.45(15) . .
O13X Cl1X O15X 109.41(15) . .
O14X Cl1X O12X 109.53(15) . .
O13X Cl1X O12X 109.40(15) . .
O15X Cl1X O12X 109.40(15) . .
Cl1X O13X Pb1 164.9(8) . .
O15Y Cl1Y O14Y 109.57(15) . .
O15Y Cl1Y O13Y 109.51(15) . .
O14Y Cl1Y O13Y 109.47(15) . .
O15Y Cl1Y O12Y 109.45(15) . .
O14Y Cl1Y O12Y 109.49(15) . .
O13Y Cl1Y O12Y 109.35(15) . .
O23X Cl2X O25X 109.49(15) . .
O23X Cl2X O24X 109.48(15) . .
O25X Cl2X O24X 109.49(15) . .
O23X Cl2X O22X 109.47(15) . .
O25X Cl2X O22X 109.45(15) . .
O24X Cl2X O22X 109.45(15) . .
O23Y Cl2Y O24Y 109.58(15) . .
O23Y Cl2Y O22Y 109.54(15) . .
O24Y Cl2Y O22Y 109.40(15) . .
O23Y Cl2Y O25Y 109.55(15) . .
O24Y Cl2Y O25Y 109.39(15) . .
O22Y Cl2Y O25Y 109.37(15) . .
C13S O11S Pb1 133.1(10) . .
C13S N12S C15S 118.3(2) . .
C13S N12S C14S 121.7(2) . .
C15S N12S C14S 119.5(2) . .
O11S C13S N12S 127.7(3) . .
O11S C13S H13S 116.2 . .
N12S C13S H13S 116.2 . .
N12S C14S H14C 109.5 . .
N12S C14S H14D 109.5 . .
H14C C14S H14D 109.5 . .
N12S C14S H14E 109.5 . .
H14C C14S H14E 109.5 . .
H14D C14S H14E 109.5 . .
N12S C15S H15A 109.5 . .
N12S C15S H15B 109.5 . .
H15A C15S H15B 109.5 . .
N12S C15S H15C 109.5 . .
H15A C15S H15C 109.5 . .
H15B C15S H15C 109.5 . .
C22S O21S C24S 100.2(16) . .
O21S C22S C23S 103.1(12) . .
O21S C22S H22A 111.2 . .
C23S C22S H22A 111.2 . .
O21S C22S H22B 111.2 . .
C23S C22S H22B 111.2 . .
H22A C22S H22B 109.1 . .
C22S C23S H23A 109.5 . .
C22S C23S H23B 109.5 . .
H23A C23S H23B 109.5 . .
C22S C23S H23C 109.5 . .
H23A C23S H23C 109.5 . .
H23B C23S H23C 109.5 . .
O21S C24S C25S 103.0(12) . .
O21S C24S H24A 111.2 . .
C25S C24S H24A 111.2 . .
O21S C24S H24B 111.2 . .
C25S C24S H24B 111.2 . .
H24A C24S H24B 109.1 . .
C24S C25S H25A 109.5 . .
C24S C25S H25B 109.5 . .
H25A C25S H25B 109.5 . .
C24S C25S H25C 109.5 . .
H25A C25S H25C 109.5 . .
H25B C25S H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 N151 2.596(10) .
Pb1 O11S 2.613(11) .
Pb1 N163 2.655(10) .
Pb1 N111 2.665(9) .
Pb1 O13X 2.675(7) .
Pb1 N123 2.691(10) .
Pb1 N131 2.755(11) .
Pb1 N143 2.776(9) .
N111 C116 1.329(17) .
N111 C112 1.371(16) .
C112 C113 1.412(16) .
C112 C124 1.465(18) .
C113 C114 1.37(2) .
C113 H113 0.9500 .
C114 C115 1.37(2) .
C114 H114 0.9500 .
C115 C116 1.394(18) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C125 1.348(16) .
N121 N122 1.355(13) .
N121 C126 1.505(16) .
N122 N123 1.309(13) .
N123 C124 1.345(14) .
C124 C125 1.369(17) .
C125 H125 0.9500 .
C126 C171 1.499(18) .
C126 H12A 0.9900 .
C126 H12B 0.9900 .
N131 C132 1.316(15) .
N131 C136 1.328(16) .
C132 C133 1.397(18) .
C132 C144 1.457(16) .
C133 C134 1.40(2) .
C133 H133 0.9500 .
C134 C135 1.35(2) .
C134 H134 0.9500 .
C135 C136 1.37(2) .
C135 H135 0.9500 .
C136 H136 0.9500 .
N141 C145 1.323(15) .
N141 N142 1.353(14) .
N141 C146 1.438(15) .
N142 N143 1.303(13) .
N143 C144 1.368(14) .
C144 C145 1.399(15) .
C145 H145 0.9500 .
C146 C173 1.511(17) 4_575
C146 H14A 0.9900 .
C146 H14B 0.9900 .
N151 C156 1.330(15) .
N151 C152 1.337(16) .
C152 C153 1.391(18) .
C152 C164 1.437(17) .
C153 C154 1.39(2) .
C153 H153 0.9500 .
C154 C155 1.39(2) .
C154 H154 0.9500 .
C155 C156 1.352(19) .
C155 H155 0.9500 .
C156 H156 0.9500 .
N161 C165 1.309(17) .
N161 N162 1.315(14) .
N161 C166 1.473(16) .
N162 N163 1.320(13) .
N163 C164 1.327(14) .
C164 C165 1.379(17) .
C165 H165 0.9500 .
C166 C175 1.525(17) 1_455
C166 H16A 0.9900 .
C166 H16B 0.9900 .
C171 C176 1.371(16) .
C171 C172 1.400(17) .
C172 C173 1.343(17) .
C172 H172 0.9500 .
C173 C174 1.396(17) .
C173 C146 1.511(17) 4_676
C174 C175 1.412(17) .
C174 H174 0.9500 .
C175 C176 1.390(17) .
C175 C166 1.525(17) 1_655
C176 H176 0.9500 .
Cl1X O14X 1.438(2) .
Cl1X O13X 1.439(2) .
Cl1X O15X 1.440(2) .
Cl1X O12X 1.440(2) .
Cl1Y O15Y 1.439(2) .
Cl1Y O14Y 1.439(2) .
Cl1Y O13Y 1.441(2) .
Cl1Y O12Y 1.441(2) .
Cl2X O23X 1.440(2) .
Cl2X O25X 1.440(2) .
Cl2X O24X 1.440(2) .
Cl2X O22X 1.440(2) .
Cl2Y O23Y 1.438(2) .
Cl2Y O24Y 1.441(2) .
Cl2Y O22Y 1.441(2) .
Cl2Y O25Y 1.441(2) .
O11S C13S 1.217(2) .
N12S C13S 1.2966(19) .
N12S C15S 1.4457(19) .
N12S C14S 1.4783(19) .
C13S H13S 0.9500 .
C14S H14C 0.9800 .
C14S H14D 0.9800 .
C14S H14E 0.9800 .
C15S H15A 0.9800 .
C15S H15B 0.9800 .
C15S H15C 0.9800 .
O21S C22S 1.429(2) .
O21S C24S 1.430(2) .
C22S C23S 1.539(2) .
C22S H22A 0.9900 .
C22S H22B 0.9900 .
C23S H23A 0.9800 .
C23S H23B 0.9800 .
C23S H23C 0.9800 .
C24S C25S 1.539(2) .
C24S H24A 0.9900 .
C24S H24B 0.9900 .
C25S H25A 0.9800 .
C25S H25B 0.9800 .
C25S H25C 0.9800 .
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_4
N151 Pb1 N111 C116 -109.5(10) . .
O11S Pb1 N111 C116 22.3(11) . .
N163 Pb1 N111 C116 -46.2(10) . .
O13X Pb1 N111 C116 97.9(10) . .
N123 Pb1 N111 C116 178.2(11) . .
N131 Pb1 N111 C116 165.1(9) . .
N143 Pb1 N111 C116 -77.7(12) . .
N151 Pb1 N111 C112 65.3(9) . .
O11S Pb1 N111 C112 -162.9(10) . .
N163 Pb1 N111 C112 128.6(9) . .
O13X Pb1 N111 C112 -87.2(9) . .
N123 Pb1 N111 C112 -7.0(8) . .
N131 Pb1 N111 C112 -20.0(11) . .
N143 Pb1 N111 C112 97.2(10) . .
C116 N111 C112 C113 1.6(18) . .
Pb1 N111 C112 C113 -173.4(9) . .
C116 N111 C112 C124 180.0(11) . .
Pb1 N111 C112 C124 5.0(14) . .
N111 C112 C113 C114 -0.9(19) . .
C124 C112 C113 C114 -179.2(12) . .
C112 C113 C114 C115 -2(2) . .
C113 C114 C115 C116 4(2) . .
C112 N111 C116 C115 1(2) . .
Pb1 N111 C116 C115 175.8(10) . .
C114 C115 C116 N111 -4(2) . .
C125 N121 N122 N123 -1.7(14) . .
C126 N121 N122 N123 179.7(10) . .
N121 N122 N123 C124 0.8(13) . .
N121 N122 N123 Pb1 -167.0(7) . .
N151 Pb1 N123 N122 78.6(10) . .
O11S Pb1 N123 N122 -123.0(11) . .
N163 Pb1 N123 N122 125.3(10) . .
N111 Pb1 N123 N122 175.6(11) . .
O13X Pb1 N123 N122 -98.3(10) . .
N131 Pb1 N123 N122 -13.6(10) . .
N143 Pb1 N123 N122 28.5(11) . .
N151 Pb1 N123 C124 -88.3(9) . .
O11S Pb1 N123 C124 70.1(12) . .
N163 Pb1 N123 C124 -41.6(9) . .
N111 Pb1 N123 C124 8.7(8) . .
O13X Pb1 N123 C124 94.8(9) . .
N131 Pb1 N123 C124 179.5(9) . .
N143 Pb1 N123 C124 -138.4(8) . .
N122 N123 C124 C125 0.4(14) . .
Pb1 N123 C124 C125 169.8(8) . .
N122 N123 C124 C112 -179.9(11) . .
Pb1 N123 C124 C112 -10.5(15) . .
N111 C112 C124 N123 3.8(17) . .
C113 C112 C124 N123 -177.8(12) . .
N111 C112 C124 C125 -176.5(13) . .
C113 C112 C124 C125 2(2) . .
N122 N121 C125 C124 1.9(14) . .
C126 N121 C125 C124 -179.8(12) . .
N123 C124 C125 N121 -1.4(14) . .
C112 C124 C125 N121 178.9(12) . .
C125 N121 C126 C171 124.2(14) . .
N122 N121 C126 C171 -57.6(15) . .
N151 Pb1 N131 C132 64.3(9) . .
O11S Pb1 N131 C132 -69.3(10) . .
N163 Pb1 N131 C132 19.9(11) . .
N111 Pb1 N131 C132 149.8(8) . .
O13X Pb1 N131 C132 -143.5(9) . .
N123 Pb1 N131 C132 137.9(9) . .
N143 Pb1 N131 C132 -0.9(8) . .
N151 Pb1 N131 C136 -119.8(10) . .
O11S Pb1 N131 C136 106.5(10) . .
N163 Pb1 N131 C136 -164.3(9) . .
N111 Pb1 N131 C136 -34.4(12) . .
O13X Pb1 N131 C136 32.3(10) . .
N123 Pb1 N131 C136 -46.2(10) . .
N143 Pb1 N131 C136 174.9(11) . .
C136 N131 C132 C133 -1.7(19) . .
Pb1 N131 C132 C133 174.1(9) . .
C136 N131 C132 C144 -177.5(11) . .
Pb1 N131 C132 C144 -1.7(14) . .
N131 C132 C133 C134 1(2) . .
C144 C132 C133 C134 177.1(13) . .
C132 C133 C134 C135 0(2) . .
C133 C134 C135 C136 -1(2) . .
C132 N131 C136 C135 1(2) . .
Pb1 N131 C136 C135 -175.2(11) . .
C134 C135 C136 N131 0(2) . .
C145 N141 N142 N143 0.4(13) . .
C146 N141 N142 N143 -175.8(10) . .
N141 N142 N143 C144 -1.2(12) . .
N141 N142 N143 Pb1 -176.8(7) . .
N151 Pb1 N143 N142 77.8(10) . .
O11S Pb1 N143 N142 -61.9(10) . .
N163 Pb1 N143 N142 12.5(10) . .
N111 Pb1 N143 N142 43.1(13) . .
O13X Pb1 N143 N142 -131.4(10) . .
N123 Pb1 N143 N142 130.6(10) . .
N131 Pb1 N143 N142 178.8(11) . .
N151 Pb1 N143 C144 -97.4(8) . .
O11S Pb1 N143 C144 122.8(8) . .
N163 Pb1 N143 C144 -162.8(8) . .
N111 Pb1 N143 C144 -132.2(8) . .
O13X Pb1 N143 C144 53.4(9) . .
N123 Pb1 N143 C144 -44.6(9) . .
N131 Pb1 N143 C144 3.6(7) . .
N142 N143 C144 C145 1.6(12) . .
Pb1 N143 C144 C145 178.0(7) . .
N142 N143 C144 C132 177.3(10) . .
Pb1 N143 C144 C132 -6.4(13) . .
N131 C132 C144 N143 5.5(16) . .
C133 C132 C144 N143 -170.4(11) . .
N131 C132 C144 C145 -180.0(11) . .
C133 C132 C144 C145 4.1(19) . .
N142 N141 C145 C144 0.6(13) . .
C146 N141 C145 C144 176.4(11) . .
N143 C144 C145 N141 -1.3(12) . .
C132 C144 C145 N141 -176.5(11) . .
C145 N141 C146 C173 71.0(18) . 4_575
N142 N141 C146 C173 -113.6(14) . 4_575
O11S Pb1 N151 C156 138.9(8) . .
N163 Pb1 N151 C156 171.5(9) . .
N111 Pb1 N151 C156 -114.9(8) . .
O13X Pb1 N151 C156 -47.7(11) . .
N123 Pb1 N151 C156 -53.8(8) . .
N131 Pb1 N151 C156 22.1(8) . .
N143 Pb1 N151 C156 80.9(8) . .
O11S Pb1 N151 C152 -25.7(10) . .
N163 Pb1 N151 C152 6.8(8) . .
N111 Pb1 N151 C152 80.5(8) . .
O13X Pb1 N151 C152 147.7(9) . .
N123 Pb1 N151 C152 141.6(8) . .
N131 Pb1 N151 C152 -142.5(8) . .
N143 Pb1 N151 C152 -83.7(8) . .
C156 N151 C152 C153 -0.8(17) . .
Pb1 N151 C152 C153 163.7(10) . .
C156 N151 C152 C164 -176.4(10) . .
Pb1 N151 C152 C164 -11.9(14) . .
N151 C152 C153 C154 2(2) . .
C164 C152 C153 C154 177.0(15) . .
C152 C153 C154 C155 -2(3) . .
C153 C154 C155 C156 1(3) . .
C152 N151 C156 C155 0.5(18) . .
Pb1 N151 C156 C155 -163.9(11) . .
C154 C155 C156 N151 -1(2) . .
C165 N161 N162 N163 -1.3(14) . .
C166 N161 N162 N163 -177.3(10) . .
N161 N162 N163 C164 0.7(13) . .
N161 N162 N163 Pb1 -176.3(8) . .
N151 Pb1 N163 N162 175.6(11) . .
O11S Pb1 N163 N162 -29.5(10) . .
N111 Pb1 N163 N162 79.8(10) . .
O13X Pb1 N163 N162 22.5(13) . .
N123 Pb1 N163 N162 124.5(10) . .
N131 Pb1 N163 N162 -133.2(10) . .
N143 Pb1 N163 N162 -114.9(10) . .
N151 Pb1 N163 C164 -1.4(8) . .
O11S Pb1 N163 C164 153.6(10) . .
N111 Pb1 N163 C164 -97.2(9) . .
O13X Pb1 N163 C164 -154.4(8) . .
N123 Pb1 N163 C164 -52.5(9) . .
N131 Pb1 N163 C164 49.9(10) . .
N143 Pb1 N163 C164 68.2(9) . .
N162 N163 C164 C165 0.1(14) . .
Pb1 N163 C164 C165 177.7(8) . .
N162 N163 C164 C152 178.6(10) . .
Pb1 N163 C164 C152 -3.8(14) . .
N151 C152 C164 N163 10.7(17) . .
C153 C152 C164 N163 -164.8(13) . .
N151 C152 C164 C165 -171.3(13) . .
C153 C152 C164 C165 13(2) . .
N162 N161 C165 C164 1.3(15) . .
C166 N161 C165 C164 176.8(11) . .
N163 C164 C165 N161 -0.8(14) . .
C152 C164 C165 N161 -179.0(13) . .
C165 N161 C166 C175 73.9(18) . 1_455
N162 N161 C166 C175 -111.0(14) . 1_455
N121 C126 C171 C176 99.7(13) . .
N121 C126 C171 C172 -73.8(15) . .
C176 C171 C172 C173 -0.1(18) . .
C126 C171 C172 C173 173.2(11) . .
C171 C172 C173 C174 -0.3(18) . .
C171 C172 C173 C146 -173.9(11) . 4_676
C172 C173 C174 C175 1.0(18) . .
C146 C173 C174 C175 174.8(11) 4_676 .
C173 C174 C175 C176 -1.2(17) . .
C173 C174 C175 C166 -175.5(11) . 1_655
C172 C171 C176 C175 -0.1(17) . .
C126 C171 C176 C175 -173.8(11) . .
C174 C175 C176 C171 0.7(17) . .
C166 C175 C176 C171 175.1(11) 1_655 .
O14X Cl1X O13X Pb1 -10(3) . .
O15X Cl1X O13X Pb1 -130(3) . .
O12X Cl1X O13X Pb1 110(3) . .
N151 Pb1 O13X Cl1X 160(3) . .
O11S Pb1 O13X Cl1X -25(3) . .
N163 Pb1 O13X Cl1X -75(3) . .
N111 Pb1 O13X Cl1X -131(3) . .
N123 Pb1 O13X Cl1X 166(3) . .
N131 Pb1 O13X Cl1X 89(3) . .
N143 Pb1 O13X Cl1X 47(3) . .
N151 Pb1 O11S C13S 109(2) . .
N163 Pb1 O11S C13S 78(2) . .
N111 Pb1 O11S C13S 9(2) . .
O13X Pb1 O11S C13S -68(2) . .
N123 Pb1 O11S C13S -43(3) . .
N131 Pb1 O11S C13S -144(2) . .
N143 Pb1 O11S C13S 161(2) . .
Pb1 O11S C13S N12S 156.2(18) . .
C15S N12S C13S O11S 172(3) . .
C14S N12S C13S O11S -15(4) . .
C24S O21S C22S C23S 172.8(19) . .
C22S O21S C24S C25S 179.0(19) . .
