#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104718.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_7104718
loop_
_publ_author_name
'Zhou, Xiao-Ping'
'Xu, Zhengtao'
'Zeller, Matthias'
'Hunter, Allen D'
_publ_section_title
;
 Reversible uptake of HgCl2 in a porous coordination polymer based on
 the dual functions of carboxylate and thioether.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5439
_journal_page_last               5441
_journal_paper_doi               10.1039/b910265e
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety
'C36 H36 O12 Pb3 S12, 2(C4 H9 N O), 0.8(H2 O)'
_chemical_formula_sum            'C44 H55.6 N2 O14.8 Pb3 S12'
_chemical_formula_weight         1855.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.8960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8996(12)
_cell_length_b                   27.0362(17)
_cell_length_c                   12.2604(8)
_cell_measurement_reflns_used    7287
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.19
_cell_volume                     6162.4(7)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25561
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.642
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.272
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7653
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+0.2303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                6590
_reflns_number_total             7653
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b910265e.txt
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C44 H55.60 N2 O14.80 Pb3 S12'
_cod_database_code               7104718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.1307(2) 0.78392(18) 0.7971(4) 0.0209(10) Uani 1 1 d . . .
C2 C 0.1921(2) 0.76730(19) 0.9063(4) 0.0196(10) Uani 1 1 d . . .
C3 C 0.2550(2) 0.79560(18) 0.9474(4) 0.0190(10) Uani 1 1 d . . .
C4 C 0.1858(2) 0.72200(19) 0.9571(4) 0.0206(10) Uani 1 1 d . . .
C5 C 0.3021(3) 0.8328(3) 0.7793(5) 0.0364(14) Uani 1 1 d . . .
H5A H 0.3470 0.8156 0.8235 0.055 Uiso 1 1 calc R . .
H5B H 0.3129 0.8617 0.7401 0.055 Uiso 1 1 calc R . .
H5C H 0.2704 0.8103 0.7208 0.055 Uiso 1 1 calc R . .
C6 C 0.1244(3) 0.6368(2) 0.8273(5) 0.0379(14) Uani 1 1 d . . .
H6A H 0.1382 0.6491 0.7631 0.057 Uiso 1 1 calc R . .
H6B H 0.0822 0.6154 0.7961 0.057 Uiso 1 1 calc R . .
H6C H 0.1644 0.6180 0.8818 0.057 Uiso 1 1 calc R . .
C7 C -0.0130(2) 0.89321(19) 0.4984(4) 0.0195(10) Uani 1 1 d . . .
C8 C -0.0074(2) 0.94900(18) 0.4959(4) 0.0182(9) Uani 1 1 d . . .
C9 C 0.0509(2) 0.97085(18) 0.4741(4) 0.0181(9) Uani 1 1 d . . .
C10 C 0.0582(2) 1.02227(19) 0.4789(4) 0.0186(9) Uani 1 1 d . . .
C11 C 0.1741(3) 0.9113(2) 0.5680(4) 0.0281(12) Uani 1 1 d . . .
H11A H 0.1976 0.9398 0.6160 0.042 Uiso 1 1 calc R . .
H11B H 0.2104 0.8906 0.5533 0.042 Uiso 1 1 calc R . .
H11C H 0.1490 0.8919 0.6091 0.042 Uiso 1 1 calc R . .
C12 C 0.1082(3) 1.0502(3) 0.3047(5) 0.0365(14) Uani 1 1 d . . .
H12A H 0.0983 1.0160 0.2778 0.055 Uiso 1 1 calc R . .
H12B H 0.1474 1.0634 0.2827 0.055 Uiso 1 1 calc R . .
H12C H 0.0649 1.0703 0.2685 0.055 Uiso 1 1 calc R . .
C13 C 0.1057(2) 0.78411(18) 0.3782(4) 0.0203(10) Uani 1 1 d . . .
C14 C 0.1803(2) 0.76500(18) 0.4418(4) 0.0184(9) Uani 1 1 d . . .
C15 C 0.2369(2) 0.79284(18) 0.4294(4) 0.0186(9) Uani 1 1 d . . .
C16 C 0.3082(2) 0.77725(19) 0.4897(4) 0.0197(10) Uani 1 1 d . . .
C17 C 0.2093(3) 0.8227(2) 0.2035(4) 0.0324(13) Uani 1 1 d . . .
H17A H 0.2538 0.8054 0.2099 0.049 Uiso 1 1 calc R . .
H17B H 0.2008 0.8496 0.1466 0.049 Uiso 1 1 calc R . .
H17C H 0.1689 0.7994 0.1778 0.049 Uiso 1 1 calc R . .
C18 C 0.4095(4) 0.8476(3) 0.6033(7) 0.070(3) Uani 1 1 d . . .
H18A H 0.3729 0.8731 0.5940 0.105 Uiso 1 1 calc R . .
H18B H 0.4557 0.8634 0.6135 0.105 Uiso 1 1 calc R . .
H18C H 0.4144 0.8274 0.6720 0.105 Uiso 1 1 calc R . .
O1 O 0.07514(17) 0.80295(14) 0.8037(3) 0.0233(7) Uani 1 1 d . . .
O2 O 0.13880(17) 0.77530(15) 0.7012(3) 0.0274(8) Uani 1 1 d . . .
O3 O 0.02522(17) 0.87294(13) 0.5959(3) 0.0202(7) Uani 1 1 d . . .
O4 O -0.05240(17) 0.86965(13) 0.4119(3) 0.0204(7) Uani 1 1 d . . .
O5 O 0.07467(16) 0.80810(13) 0.4358(3) 0.0202(7) Uani 1 1 d . . .
O6 O 0.07919(18) 0.77868(14) 0.2702(3) 0.0266(8) Uani 1 1 d . . .
Pb1 Pb 0.014083(8) 0.789414(7) 0.579695(14) 0.01747(6) Uani 1 1 d . . .
Pb2 Pb 0.0000 0.851443(10) 0.2500 0.01811(7) Uani 1 2 d S . .
S1 S 0.25815(6) 0.85262(5) 0.87778(11) 0.0258(3) Uani 1 1 d . . .
S2 S 0.10322(6) 0.68849(5) 0.90304(11) 0.0262(3) Uani 1 1 d . . .
S3 S 0.11014(6) 0.93291(5) 0.43048(10) 0.0195(2) Uani 1 1 d . . .
S4 S 0.13367(6) 1.05224(5) 0.46172(10) 0.0221(3) Uani 1 1 d . . .
S5 S 0.21743(7) 0.84796(5) 0.34438(11) 0.0247(3) Uani 1 1 d . . .
S6 S 0.38330(6) 0.80920(5) 0.47642(11) 0.0251(3) Uani 1 1 d . . .
C19 C 0.0747(5) 0.4399(4) 0.5559(9) 0.088(3) Uani 1 1 d . . .
H19A H 0.0957 0.4095 0.5389 0.133 Uiso 1 1 calc R . .
H19B H 0.0601 0.4614 0.4871 0.133 Uiso 1 1 calc R . .
H19C H 0.0325 0.4317 0.5760 0.133 Uiso 1 1 calc R . .
C20 C 0.1309(6) 0.4669(4) 0.6598(10) 0.086(3) Uani 1 1 d . . .
C21 C 0.2249(4) 0.5273(3) 0.7330(7) 0.064(2) Uani 1 1 d . . .
H21A H 0.2091 0.5618 0.7214 0.096 Uiso 1 1 calc R . .
H21B H 0.2736 0.5247 0.7310 0.096 Uiso 1 1 calc R . .
H21C H 0.2250 0.5157 0.8087 0.096 Uiso 1 1 calc R . .
C22 C 0.1773(6) 0.5056(5) 0.5222(8) 0.105(4) Uani 1 1 d . . .
H22A H 0.1575 0.4766 0.4731 0.157 Uiso 1 1 calc R . .
H22B H 0.2270 0.5110 0.5272 0.157 Uiso 1 1 calc R . .
H22C H 0.1482 0.5348 0.4879 0.157 Uiso 1 1 calc R . .
N1 N 0.1759(4) 0.4970(3) 0.6404(6) 0.0609(17) Uani 1 1 d . . .
O7 O 0.1303(5) 0.4624(3) 0.7588(6) 0.129(3) Uani 1 1 d D . .
O8 O 0.0000 0.5225(7) 0.7500 0.113(6) Uani 0.80(2) 2 d SPD . .
H8A H 0.034(6) 0.510(5) 0.730(9) 0.170 Uiso 0.80(2) 1 d PD . .
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
_geom_angle_publ_flag
O1 C1 O2 123.1(4) . . ?
O1 C1 C2 121.0(4) . . ?
O2 C1 C2 115.8(4) . . ?
O1 C1 Pb1 66.0(3) . . ?
O2 C1 Pb1 58.0(2) . . ?
C2 C1 Pb1 165.7(3) . . ?
C3 C2 C4 121.9(4) . . ?
C3 C2 C1 119.3(4) . . ?
C4 C2 C1 118.6(4) . . ?
C2 C3 C4 119.2(4) . 7_567 ?
C2 C3 S1 118.9(3) . . ?
C4 C3 S1 121.9(4) 7_567 . ?
C2 C4 C3 118.8(4) . 7_567 ?
C2 C4 S2 119.7(3) . . ?
C3 C4 S2 121.4(4) 7_567 . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 O3 123.8(5) . . ?
O4 C7 C8 121.4(4) . . ?
O3 C7 C8 114.8(4) . . ?
C10 C8 C9 121.3(4) 5_576 . ?
C10 C8 C7 119.1(4) 5_576 . ?
C9 C8 C7 119.5(4) . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 S3 121.0(3) . . ?
C8 C9 S3 119.5(4) . . ?
C8 C10 C9 119.4(4) 5_576 . ?
C8 C10 S4 118.7(4) 5_576 . ?
C9 C10 S4 121.8(3) . . ?
S3 C11 H11A 109.5 . . ?
S3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S4 C12 H12A 109.5 . . ?
S4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 O5 123.0(4) . . ?
O6 C13 C14 118.5(4) . . ?
O5 C13 C14 118.3(4) . . ?
O6 C13 Pb2 62.1(3) . . ?
O5 C13 Pb2 64.1(2) . . ?
C14 C13 Pb2 157.0(3) . . ?
C16 C14 C15 122.8(4) 7_566 . ?
C16 C14 C13 121.1(4) 7_566 . ?
C15 C14 C13 116.1(4) . . ?
C14 C15 C16 118.5(4) . . ?
C14 C15 S5 119.8(3) . . ?
C16 C15 S5 121.6(4) . . ?
C14 C16 C15 118.7(4) 7_566 . ?
C14 C16 S6 119.5(3) 7_566 . ?
C15 C16 S6 121.8(4) . . ?
S5 C17 H17A 109.5 . . ?
S5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S6 C18 H18A 109.5 . . ?
S6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 O1 Pb1 88.0(3) . . ?
C1 O1 Pb1 138.7(3) . 2_556 ?
Pb1 O1 Pb1 113.34(12) . 2_556 ?
C1 O2 Pb1 95.8(3) . . ?
C7 O3 Pb1 109.6(3) . . ?
C7 O4 Pb2 116.5(3) . . ?
C13 O5 Pb1 137.4(3) . . ?
C13 O5 Pb2 89.0(3) . . ?
Pb1 O5 Pb2 116.82(12) . . ?
C13 O6 Pb2 91.5(3) . . ?
O3 Pb1 O2 93.21(13) . . ?
O3 Pb1 O5 78.79(11) . . ?
O2 Pb1 O5 79.71(10) . . ?
O3 Pb1 O1 76.91(11) . . ?
O2 Pb1 O1 51.96(10) . . ?
O5 Pb1 O1 123.46(10) . . ?
O3 Pb1 O1 83.09(11) . 2_556 ?
O2 Pb1 O1 114.98(10) . 2_556 ?
O5 Pb1 O1 157.37(12) . 2_556 ?
O1 Pb1 O1 64.24(12) . 2_556 ?
O3 Pb1 C1 87.04(13) . . ?
O2 Pb1 C1 26.20(12) . . ?
O5 Pb1 C1 103.43(12) . . ?
O1 Pb1 C1 26.00(12) . . ?
O1 Pb1 C1 88.96(12) 2_556 . ?
O6 Pb2 O6 74.85(17) 2 . ?
O6 Pb2 O5 52.53(11) 2 2 ?
O6 Pb2 O5 82.53(11) . 2 ?
O6 Pb2 O5 82.53(11) 2 . ?
O6 Pb2 O5 52.52(11) . . ?
O5 Pb2 O5 124.59(16) 2 . ?
O6 Pb2 O4 79.19(11) 2 . ?
O6 Pb2 O4 119.25(11) . . ?
O5 Pb2 O4 120.71(10) 2 . ?
O5 Pb2 O4 70.46(10) . . ?
O6 Pb2 O4 119.25(11) 2 2 ?
O6 Pb2 O4 79.19(11) . 2 ?
O5 Pb2 O4 70.46(10) 2 2 ?
O5 Pb2 O4 120.71(10) . 2 ?
O4 Pb2 O4 158.15(16) . 2 ?
O6 Pb2 C13 26.43(12) 2 2 ?
O6 Pb2 C13 82.16(13) . 2 ?
O5 Pb2 C13 26.92(12) 2 2 ?
O5 Pb2 C13 106.71(13) . 2 ?
O4 Pb2 C13 97.26(12) . 2 ?
O4 Pb2 C13 96.89(12) 2 2 ?
O6 Pb2 C13 82.16(13) 2 . ?
O6 Pb2 C13 26.43(12) . . ?
O5 Pb2 C13 106.71(13) 2 . ?
O5 Pb2 C13 26.92(12) . . ?
O4 Pb2 C13 96.89(12) . . ?
O4 Pb2 C13 97.26(12) 2 . ?
C13 Pb2 C13 99.0(2) 2 . ?
C3 S1 C5 99.9(3) . . ?
C4 S2 C6 103.3(3) . . ?
C4 S2 N1 104.44(17) . . ?
C9 S3 C11 103.1(2) . . ?
C10 S4 C12 100.6(2) . . ?
C15 S5 C17 99.7(3) . . ?
C16 S6 C18 101.3(3) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 N1 119.9(10) . . ?
O7 C20 C19 120.5(9) . . ?
N1 C20 C19 119.5(9) . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 N1 C21 121.7(8) . . ?
C20 N1 C22 122.4(9) . . ?
C21 N1 C22 115.8(8) . . ?
C20 N1 S2 96.8(5) . . ?
C21 N1 S2 51.2(4) . . ?
C22 N1 S2 116.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.249(6) . ?
C1 O2 1.263(6) . ?
C1 C2 1.523(6) . ?
C1 Pb1 2.846(5) . ?
C2 C3 1.399(7) . ?
C2 C4 1.400(7) . ?
C3 C4 1.415(6) 7_567 ?
C3 S1 1.774(5) . ?
C4 C3 1.415(6) 7_567 ?
C4 S2 1.784(5) . ?
C5 S1 1.807(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 S2 1.809(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O4 1.245(6) . ?
C7 O3 1.288(5) . ?
C7 C8 1.514(7) . ?
C8 C10 1.393(6) 5_576 ?
C8 C9 1.410(6) . ?
C9 C10 1.397(7) . ?
C9 S3 1.783(5) . ?
C10 C8 1.393(6) 5_576 ?
C10 S4 1.784(5) . ?
C11 S3 1.809(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 S4 1.808(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O6 1.248(6) . ?
C13 O5 1.269(6) . ?
C13 C14 1.501(6) . ?
C13 Pb2 2.802(5) . ?
C14 C16 1.387(7) 7_566 ?
C14 C15 1.407(6) . ?
C15 C16 1.412(6) . ?
C15 S5 1.780(5) . ?
C16 C14 1.387(7) 7_566 ?
C16 S6 1.783(5) . ?
C17 S5 1.810(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 S6 1.786(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1 Pb1 2.602(3) . ?
O1 Pb1 2.672(3) 2_556 ?
O2 Pb1 2.426(3) . ?
O3 Pb1 2.271(4) . ?
O4 Pb2 2.598(3) . ?
O5 Pb1 2.518(3) . ?
O5 Pb2 2.521(3) . ?
O6 Pb2 2.477(4) . ?
Pb1 O1 2.672(3) 2_556 ?
Pb2 O6 2.477(4) 2 ?
Pb2 O5 2.521(3) 2 ?
Pb2 O4 2.598(3) 2 ?
Pb2 C13 2.802(5) 2 ?
C19 C20 1.546(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O7 1.226(11) . ?
C20 N1 1.292(11) . ?
C21 N1 1.456(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N1 1.478(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O8 H8A 0.87(2) . ?
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
O8 H8A O7 0.87(2) 2.23(2) 3.028(15) 153(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -105.5(5) . . . . ?
O2 C1 C2 C3 77.4(6) . . . . ?
Pb1 C1 C2 C3 138.4(11) . . . . ?
O1 C1 C2 C4 79.5(6) . . . . ?
O2 C1 C2 C4 -97.7(5) . . . . ?
Pb1 C1 C2 C4 -36.6(15) . . . . ?
C4 C2 C3 C4 0.2(8) . . . 7_567 ?
C1 C2 C3 C4 -174.7(4) . . . 7_567 ?
C4 C2 C3 S1 -179.9(4) . . . . ?
C1 C2 C3 S1 5.2(6) . . . . ?
C3 C2 C4 C3 -0.2(8) . . . 7_567 ?
C1 C2 C4 C3 174.7(4) . . . 7_567 ?
C3 C2 C4 S2 178.3(4) . . . . ?
C1 C2 C4 S2 -6.8(6) . . . . ?
O4 C7 C8 C10 85.0(5) . . . 5_576 ?
O3 C7 C8 C10 -94.5(5) . . . 5_576 ?
O4 C7 C8 C9 -98.2(5) . . . . ?
O3 C7 C8 C9 82.2(5) . . . . ?
C10 C8 C9 C10 0.6(7) 5_576 . . . ?
C7 C8 C9 C10 -176.2(4) . . . . ?
C10 C8 C9 S3 -174.8(3) 5_576 . . . ?
C7 C8 C9 S3 8.5(6) . . . . ?
C8 C9 C10 C8 -0.5(7) . . . 5_576 ?
S3 C9 C10 C8 174.8(3) . . . 5_576 ?
C8 C9 C10 S4 175.9(3) . . . . ?
S3 C9 C10 S4 -8.8(6) . . . . ?
O6 C13 C14 C16 -106.6(5) . . . 7_566 ?
O5 C13 C14 C16 78.3(6) . . . 7_566 ?
Pb2 C13 C14 C16 168.3(6) . . . 7_566 ?
O6 C13 C14 C15 74.5(6) . . . . ?
O5 C13 C14 C15 -100.5(5) . . . . ?
Pb2 C13 C14 C15 -10.6(10) . . . . ?
C16 C14 C15 C16 -0.4(8) 7_566 . . . ?
C13 C14 C15 C16 178.4(4) . . . . ?
C16 C14 C15 S5 -177.5(4) 7_566 . . . ?
C13 C14 C15 S5 1.3(6) . . . . ?
C14 C15 C16 C14 0.4(7) . . . 7_566 ?
S5 C15 C16 C14 177.4(3) . . . 7_566 ?
C14 C15 C16 S6 178.4(3) . . . . ?
S5 C15 C16 S6 -4.6(6) . . . . ?
O2 C1 O1 Pb1 11.0(5) . . . . ?
C2 C1 O1 Pb1 -166.0(4) . . . . ?
O2 C1 O1 Pb1 135.1(4) . . . 2_556 ?
C2 C1 O1 Pb1 -41.9(7) . . . 2_556 ?
Pb1 C1 O1 Pb1 124.1(4) . . . 2_556 ?
O1 C1 O2 Pb1 -11.9(5) . . . . ?
C2 C1 O2 Pb1 165.3(4) . . . . ?
O4 C7 O3 Pb1 3.3(5) . . . . ?
C8 C7 O3 Pb1 -177.2(3) . . . . ?
O3 C7 O4 Pb2 -98.9(4) . . . . ?
C8 C7 O4 Pb2 81.6(4) . . . . ?
O6 C13 O5 Pb1 109.8(5) . . . . ?
C14 C13 O5 Pb1 -75.4(6) . . . . ?
Pb2 C13 O5 Pb1 130.4(4) . . . . ?
O6 C13 O5 Pb2 -20.6(5) . . . . ?
C14 C13 O5 Pb2 154.3(4) . . . . ?
O5 C13 O6 Pb2 21.0(5) . . . . ?
C14 C13 O6 Pb2 -153.9(4) . . . . ?
C7 O3 Pb1 O2 143.3(3) . . . . ?
C7 O3 Pb1 O5 64.5(3) . . . . ?
C7 O3 Pb1 O1 -167.0(3) . . . . ?
C7 O3 Pb1 O1 -101.9(3) . . . 2_556 ?
C7 O3 Pb1 C1 168.8(3) . . . . ?
C1 O2 Pb1 O3 76.6(3) . . . . ?
C1 O2 Pb1 O5 154.6(3) . . . . ?
C1 O2 Pb1 O1 6.0(3) . . . . ?
C1 O2 Pb1 O1 -7.2(3) . . . 2_556 ?
C13 O5 Pb1 O3 167.8(4) . . . . ?
Pb2 O5 Pb1 O3 -70.80(15) . . . . ?
C13 O5 Pb1 O2 72.4(4) . . . . ?
Pb2 O5 Pb1 O2 -166.20(18) . . . . ?
C13 O5 Pb1 O1 101.8(4) . . . . ?
Pb2 O5 Pb1 O1 -136.74(13) . . . . ?
C13 O5 Pb1 O1 -154.8(4) . . . 2_556 ?
Pb2 O5 Pb1 O1 -33.4(4) . . . 2_556 ?
C13 O5 Pb1 C1 83.6(4) . . . . ?
Pb2 O5 Pb1 C1 -154.98(15) . . . . ?
C1 O1 Pb1 O3 -110.8(3) . . . . ?
Pb1 O1 Pb1 O3 105.69(15) 2_556 . . . ?
C1 O1 Pb1 O2 -6.1(3) . . . . ?
Pb1 O1 Pb1 O2 -149.5(2) 2_556 . . . ?
C1 O1 Pb1 O5 -44.0(3) . . . . ?
Pb1 O1 Pb1 O5 172.56(11) 2_556 . . . ?
C1 O1 Pb1 O1 160.6(3) . . . 2_556 ?
Pb1 O1 Pb1 O1 17.11(17) 2_556 . . 2_556 ?
Pb1 O1 Pb1 C1 -143.5(4) 2_556 . . . ?
O1 C1 Pb1 O3 65.7(3) . . . . ?
O2 C1 Pb1 O3 -103.4(3) . . . . ?
C2 C1 Pb1 O3 -171.6(13) . . . . ?
O1 C1 Pb1 O2 169.1(5) . . . . ?
C2 C1 Pb1 O2 -68.2(12) . . . . ?
O1 C1 Pb1 O5 143.5(3) . . . . ?
O2 C1 Pb1 O5 -25.7(3) . . . . ?
C2 C1 Pb1 O5 -93.9(13) . . . . ?
O2 C1 Pb1 O1 -169.1(5) . . . . ?
C2 C1 Pb1 O1 122.6(14) . . . . ?
O1 C1 Pb1 O1 -17.4(2) . . . 2_556 ?
O2 C1 Pb1 O1 173.4(3) . . . 2_556 ?
C2 C1 Pb1 O1 105.2(13) . . . 2_556 ?
C13 O6 Pb2 O6 -103.1(3) . . . 2 ?
C13 O6 Pb2 O5 -156.3(3) . . . 2 ?
C13 O6 Pb2 O5 -11.0(3) . . . . ?
C13 O6 Pb2 O4 -35.1(3) . . . . ?
C13 O6 Pb2 O4 132.3(3) . . . 2 ?
C13 O6 Pb2 C13 -129.1(3) . . . 2 ?
C13 O5 Pb2 O6 87.4(3) . . . 2 ?
Pb1 O5 Pb2 O6 -57.37(15) . . . 2 ?
C13 O5 Pb2 O6 10.8(3) . . . . ?
Pb1 O5 Pb2 O6 -134.0(2) . . . . ?
C13 O5 Pb2 O5 54.1(3) . . . 2 ?
Pb1 O5 Pb2 O5 -90.67(14) . . . 2 ?
C13 O5 Pb2 O4 168.5(3) . . . . ?
Pb1 O5 Pb2 O4 23.76(14) . . . . ?
C13 O5 Pb2 O4 -32.3(3) . . . 2 ?
Pb1 O5 Pb2 O4 -177.06(12) . . . 2 ?
C13 O5 Pb2 C13 76.6(3) . . . 2 ?
Pb1 O5 Pb2 C13 -68.15(17) . . . 2 ?
Pb1 O5 Pb2 C13 -144.7(4) . . . . ?
C7 O4 Pb2 O6 149.7(4) . . . 2 ?
C7 O4 Pb2 O6 84.0(4) . . . . ?
C7 O4 Pb2 O5 -176.8(3) . . . 2 ?
C7 O4 Pb2 O5 63.9(4) . . . . ?
C7 O4 Pb2 O4 -60.9(3) . . . 2 ?
C7 O4 Pb2 C13 169.1(4) . . . 2 ?
C7 O4 Pb2 C13 69.1(4) . . . . ?
O6 C13 Pb2 O6 71.6(3) . . . 2 ?
O5 C13 Pb2 O6 -88.9(3) . . . 2 ?
C14 C13 Pb2 O6 169.2(8) . . . 2 ?
O5 C13 Pb2 O6 -160.5(5) . . . . ?
C14 C13 Pb2 O6 97.6(8) . . . . ?
O6 C13 Pb2 O5 24.6(3) . . . 2 ?
O5 C13 Pb2 O5 -135.9(3) . . . 2 ?
C14 C13 Pb2 O5 122.2(8) . . . 2 ?
O6 C13 Pb2 O5 160.5(5) . . . . ?
C14 C13 Pb2 O5 -101.9(9) . . . . ?
O6 C13 Pb2 O4 149.6(3) . . . . ?
O5 C13 Pb2 O4 -10.9(3) . . . . ?
C14 C13 Pb2 O4 -112.8(8) . . . . ?
O6 C13 Pb2 O4 -47.1(3) . . . 2 ?
O5 C13 Pb2 O4 152.4(3) . . . 2 ?
C14 C13 Pb2 O4 50.5(8) . . . 2 ?
O6 C13 Pb2 C13 51.1(2) . . . 2 ?
O5 C13 Pb2 C13 -109.4(3) . . . 2 ?
C14 C13 Pb2 C13 148.7(9) . . . 2 ?
C2 C3 S1 C5 -96.6(4) . . . . ?
C4 C3 S1 C5 83.4(4) 7_567 . . . ?
C2 C4 S2 C6 107.8(4) . . . . ?
C3 C4 S2 C6 -73.7(4) 7_567 . . . ?
C2 C4 S2 N1 109.5(4) . . . . ?
C3 C4 S2 N1 -72.1(4) 7_567 . . . ?
C10 C9 S3 C11 99.4(4) . . . . ?
C8 C9 S3 C11 -85.3(4) . . . . ?
C8 C10 S4 C12 -104.4(4) 5_576 . . . ?
C9 C10 S4 C12 79.2(4) . . . . ?
C14 C15 S5 C17 -91.0(4) . . . . ?
C16 C15 S5 C17 92.0(4) . . . . ?
C14 C16 S6 C18 -84.7(5) 7_566 . . . ?
C15 C16 S6 C18 97.4(5) . . . . ?
O7 C20 N1 C21 -2.2(16) . . . . ?
C19 C20 N1 C21 173.4(8) . . . . ?
O7 C20 N1 C22 -177.4(10) . . . . ?
C19 C20 N1 C22 -1.8(15) . . . . ?
O7 C20 N1 S2 -50.2(12) . . . . ?
C19 C20 N1 S2 125.3(8) . . . . ?
C4 S2 N1 C20 149.5(7) . . . . ?
C6 S2 N1 C20 -156(7) . . . . ?
C4 S2 N1 C21 23.7(5) . . . . ?
C6 S2 N1 C21 78(6) . . . . ?
C4 S2 N1 C22 -79.2(6) . . . . ?
C6 S2 N1 C22 -24(6) . . . . ?
N1 C20 O7 H8A 101(5) . . . . ?
C19 C20 O7 H8A -74(5) . . . . ?
