#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:01:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179436 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/33/4333314.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_4333314
loop_
_publ_author_name
'Fan, Sai-Rong'
'Zhu, Long-Guan'
_publ_section_title
;
 Syntheses, structures, and characterizations of four new lead(II)
 5-sulfosalicylate complexes with both chelating and bridging neutral
 ligands.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6785
_journal_page_last               6793
_journal_paper_doi               10.1021/ic700611e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C24 H12 N3 O6 Pb S'
_chemical_formula_sum            'C24 H17 N3 O6 Pb S'
_chemical_formula_weight         682.66
_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                 91.369(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3325(11)
_cell_length_b                   15.0546(15)
_cell_length_c                   12.6712(13)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.67
_cell_volume                     2161.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11858
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.954
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1090P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                2693
_reflns_number_total             3711
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic700611esup3.cif
_cod_data_source_block           06-10-20-5
_cod_depositor_comments
'Adding full bibliography for 4333312--4333315.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4333314
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
Pb1 Pb 0.15668(3) 0.03769(2) 0.62162(3) 0.0383(2) Uani 1 1 d .
S1 S 0.8507(2) 0.10445(18) 0.6262(2) 0.0410(6) Uani 1 1 d .
N1 N 0.1061(7) -0.0817(5) 0.7507(7) 0.041(2) Uani 1 1 d .
N2 N 0.1976(7) 0.0774(6) 0.8063(7) 0.045(2) Uani 1 1 d .
N3 N 0.1303(16) 0.2229(11) 0.5969(13) 0.058(5) Uiso 0.50 1 d PDU
O1 O 0.3832(7) 0.0834(6) 0.6249(7) 0.060(2) Uani 1 1 d .
O2 O 0.3351(7) -0.0569(5) 0.6334(6) 0.053(2) Uani 1 1 d .
O3 O 0.4917(7) -0.1756(6) 0.6324(9) 0.085(3) Uani 1 1 d .
H3A H 0.4247 -0.1553 0.6276 0.127 Uiso 1 1 calc R
O4 O 0.9444(6) 0.0771(6) 0.6995(5) 0.0511(19) Uani 1 1 d .
O5 O 0.8919(8) 0.1022(6) 0.5188(6) 0.065(2) Uani 1 1 d .
O6 O 0.7954(7) 0.1865(5) 0.6530(8) 0.067(2) Uani 1 1 d .
C1 C 0.4134(9) 0.0050(7) 0.6310(7) 0.038(2) Uani 1 1 d .
C2 C 0.5359(10) -0.0205(7) 0.6297(9) 0.040(2) Uani 1 1 d .
C3 C 0.5699(11) -0.1091(9) 0.6351(13) 0.068(4) Uani 1 1 d .
C4 C 0.6891(13) -0.1302(9) 0.6487(14) 0.087(5) Uani 1 1 d .
H4 H 0.7111 -0.1891 0.6589 0.105 Uiso 1 1 calc R
C5 C 0.7746(12) -0.0655(9) 0.6473(13) 0.070(4) Uani 1 1 d .
H5 H 0.8541 -0.0802 0.6545 0.084 Uiso 1 1 calc R
C6 C 0.7394(10) 0.0222(7) 0.6349(9) 0.040(3) Uani 1 1 d .
C7 C 0.6247(10) 0.0448(7) 0.6292(8) 0.040(3) Uani 1 1 d .
H7 H 0.6037 0.1045 0.6249 0.048 Uiso 1 1 calc R
C8 C 0.0616(9) -0.1582(7) 0.7212(9) 0.044(3) Uani 1 1 d .
H8 H 0.0531 -0.1704 0.6494 0.053 Uiso 1 1 calc R
C9 C 0.0270(11) -0.2216(7) 0.7934(10) 0.058(3) Uani 1 1 d .
H9 H -0.0048 -0.2753 0.7702 0.070 Uiso 1 1 calc R
C10 C 0.0395(11) -0.2049(8) 0.8966(11) 0.063(4) Uani 1 1 d .
H10 H 0.0180 -0.2478 0.9453 0.076 Uiso 1 1 calc R
C11 C 0.0852(10) -0.1228(8) 0.9325(9) 0.050(3) Uani 1 1 d .
C12 C 0.0999(11) -0.0994(10) 1.0381(10) 0.063(4) Uani 1 1 d .
H12 H 0.0761 -0.1386 1.0902 0.076 Uiso 1 1 calc R
C13 C 0.1473(11) -0.0220(9) 1.0657(10) 0.057(3) Uani 1 1 d .
H13 H 0.1576 -0.0088 1.1371 0.068 Uiso 1 1 calc R
C14 C 0.1821(10) 0.0402(8) 0.9914(9) 0.051(3) Uani 1 1 d .
C15 C 0.2231(10) 0.1249(9) 1.0150(10) 0.060(3) Uani 1 1 d .
H15 H 0.2283 0.1427 1.0852 0.071 Uiso 1 1 calc R
C16 C 0.2554(10) 0.1818(9) 0.9396(11) 0.063(3) Uani 1 1 d .
H16 H 0.2874 0.2371 0.9563 0.076 Uiso 1 1 calc R
C17 C 0.2390(10) 0.1546(8) 0.8348(9) 0.053(3) Uani 1 1 d .
H17 H 0.2590 0.1943 0.7820 0.063 Uiso 1 1 calc R
C18 C 0.1198(9) -0.0646(7) 0.8521(9) 0.040(2) Uani 1 1 d .
C19 C 0.1674(9) 0.0198(7) 0.8838(9) 0.042(3) Uani 1 1 d .
C24 C 0.056(2) 0.2666(13) 0.6613(15) 0.066(7) Uiso 0.50 1 d PDU
C23 C 0.018(2) 0.3524(13) 0.6312(15) 0.061(7) Uiso 0.50 1 d PDU
C20 C 0.143(2) 0.2633(17) 0.5011(14) 0.086(9) Uiso 0.50 1 d PDU
C21 C 0.106(2) 0.3494(17) 0.4722(19) 0.15(2) Uiso 0.50 1 d PDU
C22 C 0.040(2) 0.4019(8) 0.5403(15) 0.057(6) Uiso 0.50 1 d PDU
C29 C 0.0000 0.5000 0.5000 0.113(8) Uiso 1 2 d SDU
C25 C 0.019(3) 0.465(2) 0.5937(11) 0.15(2) Uiso 0.50 1 d PDU
C26 C 0.029(2) 0.4616(14) 0.4099(12) 0.074(9) Uiso 0.50 1 d PDU
N4 N 0.094(2) 0.3407(13) 0.512(2) 0.097(9) Uiso 0.50 1 d PDU
C27 C 0.073(4) 0.384(2) 0.5999(19) 0.129(15) Uiso 0.50 1 d PDU
C28 C 0.083(2) 0.3805(15) 0.4185(18) 0.069(7) Uiso 0.50 1 d PDU
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'
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'
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
N2 Pb1 O2 87.0(3) . .
N2 Pb1 N1 65.9(3) . .
O2 Pb1 N1 75.4(3) . .
N2 Pb1 O1 76.2(3) . .
O2 Pb1 O1 50.2(2) . .
N1 Pb1 O1 114.3(3) . .
N2 Pb1 O4 75.3(2) . 1_455
O2 Pb1 O4 147.4(2) . 1_455
N1 Pb1 O4 72.4(3) . 1_455
O1 Pb1 O4 144.1(3) . 1_455
O6 S1 O5 113.4(6) . .
O6 S1 O4 114.2(5) . .
O5 S1 O4 110.2(5) . .
O6 S1 C6 105.8(5) . .
O5 S1 C6 106.7(5) . .
O4 S1 C6 105.8(5) . .
C8 N1 C18 119.2(9) . .
C8 N1 Pb1 122.5(7) . .
C18 N1 Pb1 118.3(7) . .
C17 N2 C19 117.7(10) . .
C17 N2 Pb1 122.8(8) . .
C19 N2 Pb1 119.3(7) . .
C24 N3 C20 113.4(11) . .
C1 O1 Pb1 91.1(6) . .
C1 O2 Pb1 98.3(7) . .
C3 O3 H3A 109.5 . .
S1 O4 Pb1 118.3(4) . 1_655
O1 C1 O2 120.3(10) . .
O1 C1 C2 121.4(10) . .
O2 C1 C2 118.2(10) . .
C3 C2 C7 118.3(11) . .
C3 C2 C1 121.4(10) . .
C7 C2 C1 120.2(10) . .
O3 C3 C2 122.4(11) . .
O3 C3 C4 118.1(11) . .
C2 C3 C4 119.4(11) . .
C5 C4 C3 121.2(12) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 118.4(12) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
C7 C6 C5 121.4(10) . .
C7 C6 S1 120.6(8) . .
C5 C6 S1 118.0(9) . .
C6 C7 C2 120.9(10) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
N1 C8 C9 122.0(11) . .
N1 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
C10 C9 C8 119.5(12) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 120.6(11) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C18 120.7(12) . .
C12 C11 C10 124.5(11) . .
C18 C11 C10 114.8(11) . .
C13 C12 C11 121.0(12) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 122.1(12) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C15 C14 C13 124.8(12) . .
C15 C14 C19 116.2(11) . .
C13 C14 C19 118.8(12) . .
C16 C15 C14 122.0(12) . .
C16 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C15 C16 C17 117.2(11) . .
C15 C16 H16 121.4 . .
C17 C16 H16 121.4 . .
N2 C17 C16 124.3(11) . .
N2 C17 H17 117.8 . .
C16 C17 H17 117.8 . .
N1 C18 C11 123.9(11) . .
N1 C18 C19 118.8(9) . .
C11 C18 C19 117.3(10) . .
N2 C19 C14 122.4(10) . .
N2 C19 C18 117.5(10) . .
C14 C19 C18 120.0(10) . .
N3 C24 C23 118.2(17) . .
N3 C24 C27 97.6(15) . .
C27 C23 C24 113(3) . .
C22 C23 C24 130.4(16) . .
C27 C23 N4 46.1(19) . .
C24 C23 N4 89.2(15) . .
C27 C23 C25 49.7(18) . .
C24 C23 C25 162(2) . .
N4 C23 C25 81.9(12) . .
N4 C20 N3 104.4(17) . .
N3 C20 C21 127.1(18) . .
N4 C21 C28 142(5) . .
N4 C21 C22 54(3) . .
C28 C21 C22 92(2) . .
N4 C21 C20 67(3) . .
C28 C21 C20 142(3) . .
C22 C21 C20 121.3(18) . .
C28 C21 C27 120(2) . .
C20 C21 C27 95.9(18) . .
C27 C22 N4 79.1(18) . .
C27 C22 C25 81(2) . .
N4 C22 C25 157(3) . .
C25 C22 C21 157(2) . .
N4 C22 C23 86.5(15) . .
C25 C22 C23 85.1(15) . .
C21 C22 C23 108.5(9) . .
C27 C22 C29 131(3) . .
N4 C22 C29 140.2(18) . .
C25 C22 C29 52.7(7) . .
C21 C22 C29 118.0(14) . .
C23 C22 C29 133.3(14) . .
C27 C22 C28 128(2) . .
N4 C22 C28 52.7(12) . .
C25 C22 C28 138.4(15) . .
C23 C22 C28 136.4(14) . .
C29 C22 C28 88.4(10) . .
C27 C22 C26 157(4) . .
N4 C22 C26 97.7(16) . .
C25 C22 C26 96.0(9) . .
C21 C22 C26 75.8(13) . .
C23 C22 C26 165(2) . .
C28 C22 C26 45.0(6) . .
C25 C29 C25 180.000(6) . 3_566
C25 C29 C26 124.6(12) . .
C25 C29 C26 55.4(12) 3_566 .
C25 C29 C26 55.4(12) . 3_566
C25 C29 C26 124.6(12) 3_566 3_566
C26 C29 C26 180.0(6) . 3_566
C25 C29 C22 46.8(16) . .
C25 C29 C22 133.2(16) 3_566 .
C26 C29 C22 78.5(12) . .
C26 C29 C22 101.5(12) 3_566 .
C25 C29 C22 133.2(16) . 3_566
C25 C29 C22 46.8(16) 3_566 3_566
C26 C29 C22 101.5(12) . 3_566
C26 C29 C22 78.5(12) 3_566 3_566
C22 C29 C22 180.000(5) . 3_566
C22 C25 C26 142.1(16) . 3_566
C22 C25 C29 80.6(13) . .
C26 C25 C29 63.1(9) 3_566 .
C26 C25 C27 179(2) 3_566 .
C29 C25 C27 118(2) . .
C22 C25 C23 52.2(13) . .
C26 C25 C23 150(2) 3_566 .
C29 C25 C23 129(2) . .
C25 C26 C29 61.6(8) 3_566 .
C25 C26 C28 178(2) 3_566 .
C29 C26 C28 116.1(18) . .
C25 C26 C22 118.8(13) 3_566 .
C29 C26 C22 57.7(8) . .
C28 C26 C22 58.9(14) . .
C21 N4 C22 104(3) . .
C21 N4 C20 90(3) . .
C22 N4 C20 166(3) . .
C21 N4 C27 136(4) . .
C20 N4 C27 128(2) . .
C22 N4 C28 83.3(17) . .
C20 N4 C28 110(2) . .
C27 N4 C28 121.1(13) . .
C21 N4 C23 156(4) . .
C22 N4 C23 52.4(13) . .
C20 N4 C23 113.6(17) . .
C28 N4 C23 133.1(19) . .
C22 C27 C23 105(5) . .
C22 C27 N4 60.2(17) . .
C23 C27 N4 105(3) . .
C22 C27 C25 60(3) . .
N4 C27 C25 119(2) . .
C22 C27 C21 52.3(16) . .
C23 C27 C21 115(3) . .
C25 C27 C21 109(2) . .
C22 C27 C24 126(4) . .
N4 C27 C24 84.8(18) . .
C25 C27 C24 142(2) . .
C21 C27 C24 97.2(17) . .
C21 C28 C26 132(3) . .
N4 C28 C26 120(2) . .
C21 C28 C22 57.2(17) . .
C26 C28 C22 76.1(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 N2 2.449(9) .
Pb1 O2 2.474(8) .
Pb1 N1 2.506(8) .
Pb1 O1 2.657(8) .
Pb1 O4 2.688(7) 1_455
S1 O6 1.431(8) .
S1 O5 1.450(8) .
S1 O4 1.454(7) .
S1 C6 1.772(11) .
N1 C8 1.308(13) .
N1 C18 1.315(13) .
N2 C17 1.301(14) .
N2 C19 1.360(14) .
N3 C24 1.358(10) .
N3 C20 1.368(10) .
O1 C1 1.231(13) .
O2 C1 1.287(13) .
O3 C3 1.337(14) .
O3 H3A 0.8200 .
C1 C2 1.442(14) .
C2 C3 1.389(16) .
C2 C7 1.407(15) .
C3 C4 1.394(18) .
C4 C5 1.374(19) .
C4 H4 0.9300 .
C5 C6 1.388(17) .
C5 H5 0.9300 .
C6 C7 1.344(15) .
C7 H7 0.9300 .
C8 C9 1.386(14) .
C8 H8 0.9300 .
C9 C10 1.337(17) .
C9 H9 0.9300 .
C10 C11 1.411(17) .
C10 H10 0.9300 .
C11 C12 1.390(17) .
C11 C18 1.406(14) .
C12 C13 1.327(18) .
C12 H12 0.9300 .
C13 C14 1.391(16) .
C13 H13 0.9300 .
C14 C15 1.388(16) .
C14 C19 1.403(16) .
C15 C16 1.341(17) .
C15 H15 0.9300 .
C16 C17 1.397(17) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.434(16) .
C24 C23 1.412(10) .
C24 C27 1.94(4) .
C23 C27 0.89(4) .
C23 C22 1.400(10) .
C23 N4 1.76(3) .
C23 C25 1.76(3) .
C20 N4 1.30(3) .
C20 C21 1.409(10) .
C21 N4 0.54(3) .
C21 C28 0.86(3) .
C21 C22 1.397(10) .
C21 C27 1.75(3) .
C22 C27 0.87(3) .
C22 N4 1.16(3) .
C22 C25 1.20(4) .
C22 C29 1.625(9) .
C22 C28 1.66(3) .
C22 C26 1.88(3) .
C29 C25 1.310(10) .
C29 C25 1.310(10) 3_566
C29 C26 1.328(9) .
C29 C26 1.328(9) 3_566
C29 C22 1.625(9) 3_566
C25 C26 1.23(3) 3_566
C25 C27 1.370(10) .
C26 C25 1.23(3) 3_566
C26 C28 1.372(10) .
N4 C27 1.316(10) .
N4 C28 1.331(10) .
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
O3 H3A O2 0.82 1.80 2.519(12) 145.9
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
N2 Pb1 N1 C8 179.9(8) . .
O2 Pb1 N1 C8 -86.8(8) . .
O1 Pb1 N1 C8 -119.3(8) . .
O4 Pb1 N1 C8 98.6(8) 1_455 .
N2 Pb1 N1 C18 3.2(7) . .
O2 Pb1 N1 C18 96.5(7) . .
O1 Pb1 N1 C18 64.0(8) . .
O4 Pb1 N1 C18 -78.1(7) 1_455 .
O2 Pb1 N2 C17 106.4(9) . .
N1 Pb1 N2 C17 -178.2(9) . .
O1 Pb1 N2 C17 56.7(9) . .
O4 Pb1 N2 C17 -101.2(9) 1_455 .
O2 Pb1 N2 C19 -79.1(8) . .
N1 Pb1 N2 C19 -3.7(7) . .
O1 Pb1 N2 C19 -128.8(8) . .
O4 Pb1 N2 C19 73.3(8) 1_455 .
N2 Pb1 O1 C1 97.9(6) . .
O2 Pb1 O1 C1 0.2(5) . .
N1 Pb1 O1 C1 42.8(7) . .
O4 Pb1 O1 C1 136.1(6) 1_455 .
N2 Pb1 O2 C1 -74.7(6) . .
N1 Pb1 O2 C1 -140.6(6) . .
O1 Pb1 O2 C1 -0.2(5) . .
O4 Pb1 O2 C1 -131.0(6) 1_455 .
O6 S1 O4 Pb1 -127.1(5) . 1_655
O5 S1 O4 Pb1 1.9(7) . 1_655
C6 S1 O4 Pb1 116.9(5) . 1_655
Pb1 O1 C1 O2 -0.3(9) . .
Pb1 O1 C1 C2 176.2(9) . .
Pb1 O2 C1 O1 0.3(10) . .
Pb1 O2 C1 C2 -176.3(8) . .
O1 C1 C2 C3 -179.1(12) . .
O2 C1 C2 C3 -2.5(16) . .
O1 C1 C2 C7 4.6(16) . .
O2 C1 C2 C7 -178.7(10) . .
C7 C2 C3 O3 -177.7(13) . .
C1 C2 C3 O3 6(2) . .
C7 C2 C3 C4 5(2) . .
C1 C2 C3 C4 -171.0(14) . .
O3 C3 C4 C5 176.9(16) . .
C2 C3 C4 C5 -6(3) . .
C3 C4 C5 C6 2(3) . .
C4 C5 C6 C7 3(2) . .
C4 C5 C6 S1 -176.7(13) . .
O6 S1 C6 C7 21.1(11) . .
O5 S1 C6 C7 -100.0(11) . .
O4 S1 C6 C7 142.6(10) . .
O6 S1 C6 C5 -159.1(11) . .
O5 S1 C6 C5 79.8(11) . .
O4 S1 C6 C5 -37.6(12) . .
C5 C6 C7 C2 -3.6(18) . .
S1 C6 C7 C2 176.2(8) . .
C3 C2 C7 C6 -0.7(18) . .
C1 C2 C7 C6 175.7(11) . .
C18 N1 C8 C9 0.9(15) . .
Pb1 N1 C8 C9 -175.8(8) . .
N1 C8 C9 C10 -0.4(17) . .
C8 C9 C10 C11 1.4(18) . .
C9 C10 C11 C12 179.2(12) . .
C9 C10 C11 C18 -2.8(17) . .
C18 C11 C12 C13 -0.3(18) . .
C10 C11 C12 C13 177.6(12) . .
C11 C12 C13 C14 1(2) . .
C12 C13 C14 C15 174.4(12) . .
C12 C13 C14 C19 -0.6(18) . .
C13 C14 C15 C16 180.0(12) . .
C19 C14 C15 C16 -4.9(17) . .
C14 C15 C16 C17 4.1(19) . .
C19 N2 C17 C16 0.6(17) . .
Pb1 N2 C17 C16 175.2(9) . .
C15 C16 C17 N2 -1.9(19) . .
C8 N1 C18 C11 -2.5(15) . .
Pb1 N1 C18 C11 174.3(8) . .
C8 N1 C18 C19 -179.4(9) . .
Pb1 N1 C18 C19 -2.6(12) . .
C12 C11 C18 N1 -178.5(11) . .
C10 C11 C18 N1 3.4(16) . .
C12 C11 C18 C19 -1.6(16) . .
C10 C11 C18 C19 -179.7(10) . .
C17 N2 C19 C14 -1.6(16) . .
Pb1 N2 C19 C14 -176.4(8) . .
C17 N2 C19 C18 178.8(10) . .
Pb1 N2 C19 C18 4.1(12) . .
C15 C14 C19 N2 3.6(16) . .
C13 C14 C19 N2 179.0(10) . .
C15 C14 C19 C18 -176.8(10) . .
C13 C14 C19 C18 -1.4(16) . .
N1 C18 C19 N2 -0.9(14) . .
C11 C18 C19 N2 -178.0(9) . .
N1 C18 C19 C14 179.5(10) . .
C11 C18 C19 C14 2.4(15) . .
C20 N3 C24 C23 -10(3) . .
C20 N3 C24 C27 -25(3) . .
N3 C24 C23 C27 -36(4) . .
N3 C24 C23 C22 3(4) . .
C27 C24 C23 C22 39(3) . .
N3 C24 C23 N4 4(3) . .
C27 C24 C23 N4 40(2) . .
N3 C24 C23 C25 -57(7) . .
C27 C24 C23 C25 -20(5) . .
C24 N3 C20 N4 11(3) . .
C24 N3 C20 C21 12(3) . .
N3 C20 C21 N4 -3(5) . .
N4 C20 C21 C28 -149(9) . .
N3 C20 C21 C28 -152(6) . .
N4 C20 C21 C22 -3(5) . .
N3 C20 C21 C22 -6(2) . .
N4 C20 C21 C27 13(5) . .
N3 C20 C21 C27 11(3) . .
N4 C21 C22 C27 31(6) . .
C28 C21 C22 C27 -165(5) . .
C20 C21 C22 C27 35(3) . .
C28 C21 C22 N4 163(8) . .
C20 C21 C22 N4 3(5) . .
C27 C21 C22 N4 -31(6) . .
N4 C21 C22 C25 117(7) . .
C28 C21 C22 C25 -79(5) . .
C20 C21 C22 C25 121(4) . .
C27 C21 C22 C25 86(5) . .
N4 C21 C22 C23 -6(6) . .
C28 C21 C22 C23 157(3) . .
C20 C21 C22 C23 -2.7(17) . .
C27 C21 C22 C23 -37(3) . .
N4 C21 C22 C29 177(6) . .
C28 C21 C22 C29 -19(3) . .
C20 C21 C22 C29 -179.4(19) . .
C27 C21 C22 C29 146(4) . .
N4 C21 C22 C28 -163(8) . .
C20 C21 C22 C28 -160(4) . .
C27 C21 C22 C28 165(5) . .
N4 C21 C22 C26 -171(7) . .
C28 C21 C22 C26 -8(3) . .
C20 C21 C22 C26 -168(2) . .
C27 C21 C22 C26 158(4) . .
C24 C23 C22 C27 -75(4) . .
N4 C23 C22 C27 -77(3) . .
C25 C23 C22 C27 82(4) . .
C27 C23 C22 N4 77(3) . .
C24 C23 C22 N4 2(3) . .
C25 C23 C22 N4 158(3) . .
C27 C23 C22 C25 -82(4) . .
C24 C23 C22 C25 -157(3) . .
N4 C23 C22 C25 -158(3) . .
C27 C23 C22 C21 79(4) . .
C24 C23 C22 C21 4(3) . .
N4 C23 C22 C21 2(2) . .
C25 C23 C22 C21 161(2) . .
C27 C23 C22 C29 -105(4) . .
C24 C23 C22 C29 180(2) . .
N4 C23 C22 C29 178(4) . .
C25 C23 C22 C29 -24(2) . .
C27 C23 C22 C28 96(4) . .
C24 C23 C22 C28 21(5) . .
N4 C23 C22 C28 19(2) . .
C25 C23 C22 C28 177(4) . .
C27 C23 C22 C26 -177(6) . .
C24 C23 C22 C26 108(5) . .
N4 C23 C22 C26 107(6) . .
C25 C23 C22 C26 -95(5) . .
C27 C22 C29 C25 -22(4) . .
N4 C22 C29 C25 -153(5) . .
C21 C22 C29 C25 -154(3) . .
C23 C22 C29 C25 30(3) . .
C28 C22 C29 C25 -164(3) . .
C26 C22 C29 C25 -170.8(18) . .
C27 C22 C29 C25 158(4) . 3_566
N4 C22 C29 C25 27(5) . 3_566
C25 C22 C29 C25 180.000(14) . 3_566
C21 C22 C29 C25 26(3) . 3_566
C23 C22 C29 C25 -150(3) . 3_566
C28 C22 C29 C25 16(3) . 3_566
C26 C22 C29 C25 9.2(18) . 3_566
C27 C22 C29 C26 149(5) . .
N4 C22 C29 C26 18(4) . .
C25 C22 C29 C26 170.8(18) . .
C21 C22 C29 C26 16.4(18) . .
C23 C22 C29 C26 -159(3) . .
C28 C22 C29 C26 6.6(15) . .
C27 C22 C29 C26 -31(5) . 3_566
N4 C22 C29 C26 -162(4) . 3_566
C25 C22 C29 C26 -9.2(18) . 3_566
C21 C22 C29 C26 -163.6(18) . 3_566
C23 C22 C29 C26 21(3) . 3_566
C28 C22 C29 C26 -173.4(15) . 3_566
C26 C22 C29 C26 180.000(10) . 3_566
C27 C22 C25 C26 180(4) . 3_566
N4 C22 C25 C26 148(5) . 3_566
C21 C22 C25 C26 90(6) . 3_566
C23 C22 C25 C26 -142(4) . 3_566
C29 C22 C25 C26 16(3) . 3_566
C28 C22 C25 C26 40(6) . 3_566
C26 C22 C25 C26 22(4) . 3_566
C27 C22 C25 C29 164(3) . .
N4 C22 C25 C29 132(6) . .
C21 C22 C25 C29 74(4) . .
C23 C22 C25 C29 -158.6(18) . .
C28 C22 C25 C29 24(4) . .
C26 C22 C25 C29 6.4(12) . .
N4 C22 C25 C27 -32(6) . .
C21 C22 C25 C27 -90(5) . .
C23 C22 C25 C27 38(3) . .
C29 C22 C25 C27 -164(3) . .
C28 C22 C25 C27 -140(5) . .
C26 C22 C25 C27 -157(4) . .
C27 C22 C25 C23 -38(3) . .
N4 C22 C25 C23 -69(6) . .
C21 C22 C25 C23 -127(4) . .
C29 C22 C25 C23 158.6(18) . .
C28 C22 C25 C23 -177(4) . .
C26 C22 C25 C23 165(2) . .
C26 C29 C25 C22 -11(2) . .
C26 C29 C25 C22 169(2) 3_566 .
C22 C29 C25 C22 180.000(10) 3_566 .
C26 C29 C25 C26 180.000(17) . 3_566
C22 C29 C25 C26 -169(2) . 3_566
C22 C29 C25 C26 11(2) 3_566 3_566
C26 C29 C25 C27 1(3) . .
C26 C29 C25 C27 -179(3) 3_566 .
C22 C29 C25 C27 12(2) . .
C22 C29 C25 C27 -168(2) 3_566 .
C26 C29 C25 C23 -33(3) . .
C26 C29 C25 C23 147(3) 3_566 .
C22 C29 C25 C23 -21.7(19) . .
C22 C29 C25 C23 158.3(19) 3_566 .
C27 C23 C25 C22 51(3) . .
C24 C23 C25 C22 76(6) . .
N4 C23 C25 C22 14(2) . .
C27 C23 C25 C26 -178(5) . 3_566
C22 C23 C25 C26 131(4) . 3_566
C24 C23 C25 C26 -153(5) . 3_566
N4 C23 C25 C26 145(4) . 3_566
C27 C23 C25 C29 79(4) . .
C22 C23 C25 C29 27(2) . .
C24 C23 C25 C29 103(6) . .
N4 C23 C25 C29 42(3) . .
C22 C23 C25 C27 -51(3) . .
C24 C23 C25 C27 25(6) . .
N4 C23 C25 C27 -37(3) . .
C25 C29 C26 C25 180.000(7) . 3_566
C22 C29 C26 C25 171.8(16) . 3_566
C22 C29 C26 C25 -8.2(16) 3_566 3_566
C25 C29 C26 C28 -1(2) . .
C25 C29 C26 C28 179(2) 3_566 .
C22 C29 C26 C28 -9(2) . .
C22 C29 C26 C28 171(2) 3_566 .
C25 C29 C26 C22 8.2(16) . .
C25 C29 C26 C22 -171.8(16) 3_566 .
C22 C29 C26 C22 180.000(8) 3_566 .
C27 C22 C26 C25 -97(6) . 3_566
N4 C22 C26 C25 -177(2) . 3_566
C25 C22 C26 C25 -16(3) . 3_566
C21 C22 C26 C25 -173(2) . 3_566
C23 C22 C26 C25 78(6) . 3_566
C29 C22 C26 C25 -8.2(16) . 3_566
C28 C22 C26 C25 -179(2) . 3_566
C27 C22 C26 C29 -88(6) . .
N4 C22 C26 C29 -168(3) . .
C25 C22 C26 C29 -7.4(14) . .
C21 C22 C26 C29 -165.1(17) . .
C23 C22 C26 C29 86(5) . .
C28 C22 C26 C29 -171(2) . .
C27 C22 C26 C28 82(6) . .
N4 C22 C26 C28 2(2) . .
C25 C22 C26 C28 163(3) . .
C21 C22 C26 C28 5.6(19) . .
C23 C22 C26 C28 -103(5) . .
C29 C22 C26 C28 171(2) . .
C28 C21 N4 C22 -28(12) . .
C20 C21 N4 C22 -177(5) . .
C27 C21 N4 C22 30(5) . .
C28 C21 N4 C20 149(8) . .
C22 C21 N4 C20 177(5) . .
C27 C21 N4 C20 -154(9) . .
C28 C21 N4 C27 -57(15) . .
C22 C21 N4 C27 -30(5) . .
C20 C21 N4 C27 154(9) . .
C22 C21 N4 C28 28(12) . .
C20 C21 N4 C28 -149(8) . .
C27 C21 N4 C28 57(15) . .
C28 C21 N4 C23 -17(15) . .
C22 C21 N4 C23 11(10) . .
C20 C21 N4 C23 -166(15) . .
C27 C21 N4 C23 41(8) . .
C27 C22 N4 C21 -149(6) . .
C25 C22 N4 C21 -117(6) . .
C23 C22 N4 C21 174(5) . .
C29 C22 N4 C21 -4(9) . .
C28 C22 N4 C21 11(5) . .
C26 C22 N4 C21 9(6) . .
C27 C22 N4 C20 44(15) . .
C25 C22 N4 C20 76(18) . .
C21 C22 N4 C20 -166(13) . .
C23 C22 N4 C20 7(15) . .
C29 C22 N4 C20 -171(12) . .
C28 C22 N4 C20 -157(15) . .
C26 C22 N4 C20 -159(14) . .
C25 C22 N4 C27 32(6) . .
C21 C22 N4 C27 149(6) . .
C23 C22 N4 C27 -37(3) . .
C29 C22 N4 C27 145(6) . .
C28 C22 N4 C27 159(4) . .
C26 C22 N4 C27 157(4) . .
C27 C22 N4 C28 -159(4) . .
C25 C22 N4 C28 -127(6) . .
C21 C22 N4 C28 -11(5) . .
C23 C22 N4 C28 164(2) . .
C29 C22 N4 C28 -14(4) . .
C26 C22 N4 C28 -2(2) . .
C27 C22 N4 C23 37(3) . .
C25 C22 N4 C23 69(6) . .
C21 C22 N4 C23 -174(5) . .
C29 C22 N4 C23 -178(4) . .
C28 C22 N4 C23 -164(2) . .
C26 C22 N4 C23 -166(2) . .
N3 C20 N4 C21 178(4) . .
N3 C20 N4 C22 -15(16) . .
C21 C20 N4 C22 168(19) . .
N3 C20 N4 C27 21(5) . .
C21 C20 N4 C27 -157(8) . .
N3 C20 N4 C28 -170(2) . .
C21 C20 N4 C28 12(4) . .
N3 C20 N4 C23 -9(3) . .
C21 C20 N4 C23 174(7) . .
C27 C23 N4 C21 -68(14) . .
C22 C23 N4 C21 -14(13) . .
C24 C23 N4 C21 168(14) . .
C25 C23 N4 C21 -28(14) . .
C27 C23 N4 C22 -54(4) . .
C24 C23 N4 C22 -179(3) . .
C25 C23 N4 C22 -15(2) . .
C27 C23 N4 C20 127(4) . .
C22 C23 N4 C20 -178(4) . .
C24 C23 N4 C20 3(3) . .
C25 C23 N4 C20 167(3) . .
C22 C23 N4 C27 54(4) . .
C24 C23 N4 C27 -124(4) . .
C25 C23 N4 C27 40(3) . .
C27 C23 N4 C28 -77(4) . .
C22 C23 N4 C28 -23(3) . .
C24 C23 N4 C28 159(3) . .
C25 C23 N4 C28 -37(3) . .
N4 C22 C27 C23 -99(3) . .
C25 C22 C27 C23 94(3) . .
C21 C22 C27 C23 -110(3) . .
C29 C22 C27 C23 111(4) . .
C28 C22 C27 C23 -120(4) . .
C26 C22 C27 C23 178(4) . .
C25 C22 C27 N4 -168(3) . .
C21 C22 C27 N4 -11(2) . .
C23 C22 C27 N4 99(3) . .
C29 C22 C27 N4 -151(4) . .
C28 C22 C27 N4 -21(3) . .
C26 C22 C27 N4 -84(6) . .
N4 C22 C27 C25 168(3) . .
C21 C22 C27 C25 156(2) . .
C23 C22 C27 C25 -94(3) . .
C29 C22 C27 C25 17(3) . .
C28 C22 C27 C25 147(4) . .
C26 C22 C27 C25 84(6) . .
N4 C22 C27 C21 11(2) . .
C25 C22 C27 C21 -156(2) . .
C23 C22 C27 C21 110(3) . .
C29 C22 C27 C21 -139(4) . .
C28 C22 C27 C21 -9(3) . .
C26 C22 C27 C21 -72(6) . .
N4 C22 C27 C24 -57(4) . .
C25 C22 C27 C24 135(3) . .
C21 C22 C27 C24 -69(4) . .
C23 C22 C27 C24 41(3) . .
C29 C22 C27 C24 152(2) . .
C28 C22 C27 C24 -78(5) . .
C26 C22 C27 C24 -141(5) . .
C24 C23 C27 C22 127(3) . .
N4 C23 C27 C22 63(3) . .
C25 C23 C27 C22 -61(3) . .
C22 C23 C27 N4 -63(3) . .
C24 C23 C27 N4 64(3) . .
C25 C23 C27 N4 -124(4) . .
C22 C23 C27 C25 61(3) . .
C24 C23 C27 C25 -172(2) . .
N4 C23 C27 C25 124(4) . .
C22 C23 C27 C21 -55(2) . .
C24 C23 C27 C21 72(4) . .
N4 C23 C27 C21 7.5(14) . .
C25 C23 C27 C21 -117(4) . .
C22 C23 C27 C24 -127(3) . .
N4 C23 C27 C24 -64(3) . .
C25 C23 C27 C24 172(2) . .
C21 N4 C27 C22 47(8) . .
C20 N4 C27 C22 -168(5) . .
C28 N4 C27 C22 24(4) . .
C23 N4 C27 C22 -99(5) . .
C21 N4 C27 C23 147(8) . .
C22 N4 C27 C23 99(5) . .
C20 N4 C27 C23 -68(5) . .
C28 N4 C27 C23 124(4) . .
C21 N4 C27 C25 35(10) . .
C22 N4 C27 C25 -12(3) . .
C20 N4 C27 C25 -180(3) . .
C28 N4 C27 C25 12(5) . .
C23 N4 C27 C25 -112(5) . .
C22 N4 C27 C21 -47(8) . .
C20 N4 C27 C21 145(11) . .
C28 N4 C27 C21 -23(7) . .
C23 N4 C27 C21 -147(8) . .
C21 N4 C27 C24 -176(8) . .
C22 N4 C27 C24 137(4) . .
C20 N4 C27 C24 -31(4) . .
C28 N4 C27 C24 161(3) . .
C23 N4 C27 C24 37(2) . .
C29 C25 C27 C22 -18(4) . .
C23 C25 C27 C22 102(5) . .
C22 C25 C27 C23 -102(5) . .
C29 C25 C27 C23 -120(3) . .
C22 C25 C27 N4 12(3) . .
C29 C25 C27 N4 -6(5) . .
C23 C25 C27 N4 114(5) . .
C22 C25 C27 C21 20(2) . .
C29 C25 C27 C21 1(4) . .
C23 C25 C27 C21 121(4) . .
C22 C25 C27 C24 -111(5) . .
C29 C25 C27 C24 -129(3) . .
C23 C25 C27 C24 -9(2) . .
N4 C21 C27 C22 -126(9) . .
C28 C21 C27 C22 17(6) . .
C20 C21 C27 C22 -151(3) . .
N4 C21 C27 C23 -36(8) . .
C28 C21 C27 C23 107(5) . .
C22 C21 C27 C23 90(5) . .
C20 C21 C27 C23 -60(4) . .
C28 C21 C27 N4 143(11) . .
C22 C21 C27 N4 126(9) . .
C20 C21 C27 N4 -24(8) . .
N4 C21 C27 C25 -148(9) . .
C28 C21 C27 C25 -5(5) . .
C22 C21 C27 C25 -21(2) . .
C20 C21 C27 C25 -172(2) . .
N4 C21 C27 C24 4(8) . .
C28 C21 C27 C24 147(4) . .
C22 C21 C27 C24 130(4) . .
C20 C21 C27 C24 -21(2) . .
N3 C24 C27 C22 76(4) . .
C23 C24 C27 C22 -72(5) . .
N3 C24 C27 C23 148(3) . .
N3 C24 C27 N4 29(3) . .
C23 C24 C27 N4 -119(4) . .
N3 C24 C27 C25 161(3) . .
C23 C24 C27 C25 13(3) . .
N3 C24 C27 C21 28(2) . .
C23 C24 C27 C21 -120(4) . .
C22 C21 C28 N4 -22(10) . .
C20 C21 C28 N4 130(14) . .
C27 C21 C28 N4 -31(8) . .
N4 C21 C28 C26 36(13) . .
C22 C21 C28 C26 14(5) . .
C20 C21 C28 C26 166(3) . .
C27 C21 C28 C26 6(7) . .
N4 C21 C28 C22 22(10) . .
C20 C21 C28 C22 152(5) . .
C27 C21 C28 C22 -8(3) . .
C22 N4 C28 C21 153(12) . .
C20 N4 C28 C21 -33(9) . .
C27 N4 C28 C21 137(12) . .
C23 N4 C28 C21 171(12) . .
C21 N4 C28 C26 -150(11) . .
C22 N4 C28 C26 3(3) . .
C20 N4 C28 C26 177(3) . .
C27 N4 C28 C26 -13(4) . .
C23 N4 C28 C26 21(4) . .
C21 N4 C28 C22 -153(12) . .
C20 N4 C28 C22 174(4) . .
C27 N4 C28 C22 -16(3) . .
C23 N4 C28 C22 18(2) . .
C29 C26 C28 C21 -3(5) . .
C22 C26 C28 C21 -12(4) . .
C29 C26 C28 N4 7(4) . .
C22 C26 C28 N4 -2(2) . .
C29 C26 C28 C22 9(2) . .
C27 C22 C28 C21 18(6) . .
N4 C22 C28 C21 -8(4) . .
C25 C22 C28 C21 144(4) . .
C23 C22 C28 C21 -32(5) . .
C29 C22 C28 C21 163(3) . .
C26 C22 C28 C21 169(3) . .
C27 C22 C28 N4 26(4) . .
C25 C22 C28 N4 152(5) . .
C21 C22 C28 N4 8(4) . .
C23 C22 C28 N4 -24(3) . .
C29 C22 C28 N4 171(3) . .
C26 C22 C28 N4 177(3) . .
C27 C22 C28 C26 -151(4) . .
N4 C22 C28 C26 -177(3) . .
C25 C22 C28 C26 -25(4) . .
C21 C22 C28 C26 -169(3) . .
C23 C22 C28 C26 159(3) . .
C29 C22 C28 C26 -6.4(15) . .
