#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309007.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_4309007
loop_
_publ_author_name
'Carlos Platas-Iglesias'
'David Esteban-Gómez'
'Teresa Enríquez-Pérez'
'Fernando Avecilla'
'Andrés de Blas'
'Teresa Rodríguez-Blas'
_publ_section_title
;
Lead(II) Thiocyanate Complexes with Bibracchial Lariat Ethers: An X-ray
and DFT Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2224
_journal_page_last               2233
_journal_paper_doi               10.1021/ic048768y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C28 H40 N6 O4 Pb S2'
_chemical_formula_sum            'C28 H40 N6 O4 Pb S2'
_chemical_formula_weight         795.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 106.9800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4091(8)
_cell_length_b                   8.9255(4)
_cell_length_c                   19.7706(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3275.7(2)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker CCD area detector'
_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  0.1006
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24913
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.14
_diffrn_standards_interval_count 'set of frames'
_diffrn_standards_number         '50 first frames'
_exptl_absorpt_coefficient_mu    5.319
_exptl_absorpt_correction_T_max  0.4160
_exptl_absorpt_correction_T_min  0.2248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Scheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0389P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                4651
_reflns_number_total             9396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048768ysi20040902_115139_1.cif
_cod_data_source_block           compound1
_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.

'_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 2.4.1 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      'P 21/a'
_cod_database_code               4309007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Pb1 Pb 0.493778(12) -0.06829(3) 0.271389(12) 0.04870(9) Uani 1 1 d . . .
S1SA S 0.6385(13) 0.168(6) 0.1320(7) 0.134(8) Uani 0.65(9) 1 d PDU A 1
S1SB S 0.654(3) 0.115(5) 0.138(2) 0.123(9) Uani 0.35(9) 1 d PDU A 2
N1S N 0.5937(3) 0.0776(7) 0.2461(3) 0.0731(17) Uani 1 1 d . A .
C1S C 0.6141(4) 0.1041(9) 0.1982(4) 0.069(2) Uani 1 1 d DU . .
O1 O 0.4496(2) -0.2102(5) 0.3728(2) 0.0687(13) Uani 1 1 d . . .
N1 N 0.2557(4) 0.6660(9) 0.0882(4) 0.111(2) Uani 1 1 d . . .
H1A H 0.2350 0.7359 0.0595 0.133 Uiso 1 1 calc R . .
H1B H 0.2454 0.6538 0.1273 0.133 Uiso 1 1 calc R . .
C1 C 0.7075(3) -0.0950(6) 0.4846(3) 0.0489(16) Uani 1 1 d . . .
O2 O 0.3525(2) -0.0462(6) 0.2719(3) 0.0790(16) Uani 1 1 d . . .
S2S S 0.42502(14) 0.4057(3) 0.36167(15) 0.1046(8) Uani 1 1 d . . .
C2S C 0.4647(3) 0.2497(9) 0.3554(3) 0.0538(17) Uani 1 1 d . . .
N2S N 0.4938(3) 0.1390(8) 0.3524(3) 0.0705(17) Uani 1 1 d . . .
N2 N 0.3947(3) 0.1096(6) 0.1600(3) 0.0537(14) Uani 1 1 d . . .
C2 C 0.7018(3) -0.1429(8) 0.5494(3) 0.0578(17) Uani 1 1 d . . .
H2 H 0.6564 -0.1474 0.5562 0.069 Uiso 1 1 calc R . .
N3 N 0.6015(2) -0.1876(6) 0.3819(2) 0.0465(12) Uani 1 1 d . . .
O3 O 0.4675(2) -0.1604(6) 0.1295(2) 0.0695(13) Uani 1 1 d . . .
C3 C 0.7617(4) -0.1845(8) 0.6049(3) 0.0618(18) Uani 1 1 d . . .
N4 N 0.7547(4) -0.2297(8) 0.6686(3) 0.105(2) Uani 1 1 d . . .
H4A H 0.7923 -0.2537 0.7024 0.126 Uiso 1 1 calc R . .
H4B H 0.7128 -0.2342 0.6750 0.126 Uiso 1 1 calc R . .
O4 O 0.5808(2) -0.2847(5) 0.2342(2) 0.0672(13) Uani 1 1 d . . .
C4 C 0.8280(4) -0.1760(8) 0.5929(4) 0.067(2) Uani 1 1 d . . .
H4 H 0.8688 -0.2051 0.6286 0.080 Uiso 1 1 calc R . .
C5 C 0.8359(4) -0.1265(8) 0.5305(4) 0.069(2) Uani 1 1 d . . .
H5 H 0.8816 -0.1195 0.5246 0.083 Uiso 1 1 calc R . .
C6 C 0.7746(3) -0.0859(7) 0.4748(4) 0.0593(18) Uani 1 1 d . . .
H6 H 0.7797 -0.0532 0.4318 0.071 Uiso 1 1 calc R . .
C7 C 0.6407(3) -0.0575(7) 0.4242(3) 0.0521(15) Uani 1 1 d . . .
H7A H 0.6073 -0.0040 0.4437 0.062 Uiso 1 1 calc R . .
H7B H 0.6548 0.0104 0.3923 0.062 Uiso 1 1 calc R . .
C8 C 0.6527(3) -0.2738(7) 0.3537(3) 0.0548(16) Uani 1 1 d . . .
H8A H 0.6837 -0.3332 0.3916 0.066 Uiso 1 1 calc R . .
H8B H 0.6828 -0.2043 0.3374 0.066 Uiso 1 1 calc R . .
C9 C 0.6148(4) -0.3766(8) 0.2934(4) 0.0627(18) Uani 1 1 d . . .
H9A H 0.6493 -0.4430 0.2818 0.075 Uiso 1 1 calc R . .
H9B H 0.5792 -0.4371 0.3065 0.075 Uiso 1 1 calc R . .
C10 C 0.5444(4) -0.3679(9) 0.1727(4) 0.084(2) Uani 1 1 d . . .
H10A H 0.5037 -0.4214 0.1801 0.101 Uiso 1 1 calc R . .
H10B H 0.5768 -0.4400 0.1615 0.101 Uiso 1 1 calc R . .
C11 C 0.5193(4) -0.2564(10) 0.1140(4) 0.094(3) Uani 1 1 d . . .
H11A H 0.5598 -0.1980 0.1094 0.112 Uiso 1 1 calc R . .
H11B H 0.4980 -0.3082 0.0697 0.112 Uiso 1 1 calc R . .
C12 C 0.4418(4) -0.0477(9) 0.0776(3) 0.072(2) Uani 1 1 d . . .
H12A H 0.4273 -0.0920 0.0308 0.086 Uiso 1 1 calc R . .
H12B H 0.4795 0.0250 0.0796 0.086 Uiso 1 1 calc R . .
C13 C 0.3778(4) 0.0282(9) 0.0926(3) 0.067(2) Uani 1 1 d . . .
H13A H 0.3568 0.0979 0.0546 0.080 Uiso 1 1 calc R . .
H13B H 0.3418 -0.0473 0.0923 0.080 Uiso 1 1 calc R . .
C14 C 0.5695(3) -0.2883(8) 0.4236(3) 0.0586(17) Uani 1 1 d . . .
H14A H 0.6055 -0.3102 0.4681 0.070 Uiso 1 1 calc R . .
H14B H 0.5568 -0.3820 0.3982 0.070 Uiso 1 1 calc R . .
C15 C 0.5047(4) -0.2273(9) 0.4389(4) 0.070(2) Uani 1 1 d . . .
H15A H 0.4886 -0.2953 0.4695 0.084 Uiso 1 1 calc R . .
H15B H 0.5155 -0.1312 0.4626 0.084 Uiso 1 1 calc R . .
C16 C 0.3823(4) -0.1680(13) 0.3803(5) 0.116(4) Uani 1 1 d . . .
H16A H 0.3864 -0.0714 0.4037 0.139 Uiso 1 1 calc R . .
H16B H 0.3668 -0.2410 0.4091 0.139 Uiso 1 1 calc R . .
C17 C 0.3291(4) -0.1592(12) 0.3098(6) 0.121(4) Uani 1 1 d . . .
H17A H 0.3261 -0.2544 0.2854 0.145 Uiso 1 1 calc R . .
H17B H 0.2819 -0.1349 0.3141 0.145 Uiso 1 1 calc R . .
C18 C 0.3005(3) -0.0010(9) 0.2079(4) 0.069(2) Uani 1 1 d . . .
H18A H 0.2549 0.0215 0.2165 0.083 Uiso 1 1 calc R . .
H18B H 0.2928 -0.0805 0.1730 0.083 Uiso 1 1 calc R . .
C19 C 0.3295(3) 0.1353(8) 0.1820(4) 0.0600(18) Uani 1 1 d . . .
H19A H 0.2924 0.1761 0.1421 0.072 Uiso 1 1 calc R . .
H19B H 0.3403 0.2101 0.2192 0.072 Uiso 1 1 calc R . .
C20 C 0.4328(3) 0.2535(8) 0.1577(3) 0.0607(19) Uani 1 1 d . . .
H20A H 0.4778 0.2309 0.1479 0.073 Uiso 1 1 calc R . .
H20B H 0.4447 0.2987 0.2043 0.073 Uiso 1 1 calc R . .
C21 C 0.3928(4) 0.3683(9) 0.1044(3) 0.0634(19) Uani 1 1 d . . .
C22 C 0.3416(4) 0.4649(9) 0.1197(4) 0.072(2) Uani 1 1 d . . .
H22 H 0.3316 0.4564 0.1628 0.086 Uiso 1 1 calc R . .
C23 C 0.3059(4) 0.5723(10) 0.0714(4) 0.077(2) Uani 1 1 d . . .
C24 C 0.3233(5) 0.5892(10) 0.0094(5) 0.092(3) Uani 1 1 d . . .
H24 H 0.3011 0.6634 -0.0225 0.110 Uiso 1 1 calc R . .
C25 C 0.3735(6) 0.4965(12) -0.0055(5) 0.098(3) Uani 1 1 d . . .
H25 H 0.3840 0.5076 -0.0482 0.117 Uiso 1 1 calc R . .
C26 C 0.4084(5) 0.3877(10) 0.0413(4) 0.084(3) Uani 1 1 d . . .
H26 H 0.4426 0.3271 0.0303 0.101 Uiso 1 1 calc R . .
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'
Pb Pb -3.3944 10.1111 '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'
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
N2S Pb1 N1S 83.4(2) . . ?
N2S Pb1 O1 78.99(19) . . ?
N1S Pb1 O1 145.12(17) . . ?
N2S Pb1 O2 75.68(18) . . ?
N1S Pb1 O2 142.54(18) . . ?
O1 Pb1 O2 60.04(13) . . ?
N2S Pb1 N3 85.34(17) . . ?
N1S Pb1 N3 84.66(17) . . ?
O1 Pb1 N3 64.20(13) . . ?
O2 Pb1 N3 123.39(14) . . ?
N2S Pb1 O4 143.94(16) . . ?
N1S Pb1 O4 75.24(19) . . ?
O1 Pb1 O4 102.50(14) . . ?
O2 Pb1 O4 136.71(15) . . ?
N3 Pb1 O4 64.27(13) . . ?
N2S Pb1 O3 146.71(18) . . ?
N1S Pb1 O3 83.03(17) . . ?
O1 Pb1 O3 126.44(16) . . ?
O2 Pb1 O3 97.68(15) . . ?
N3 Pb1 O3 123.33(14) . . ?
O4 Pb1 O3 59.09(13) . . ?
N2S Pb1 N2 87.50(18) . . ?
N1S Pb1 N2 86.85(17) . . ?
O1 Pb1 N2 121.87(13) . . ?
O2 Pb1 N2 61.83(14) . . ?
N3 Pb1 N2 169.46(15) . . ?
O4 Pb1 N2 119.34(14) . . ?
O3 Pb1 N2 61.51(14) . . ?
C1S N1S Pb1 138.0(5) . . ?
N1S C1S S1SB 168(2) . . ?
N1S C1S S1SA 171(2) . . ?
C16 O1 C15 113.5(6) . . ?
C16 O1 Pb1 117.1(4) . . ?
C15 O1 Pb1 114.3(4) . . ?
C23 N1 H1A 120.0 . . ?
C23 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C6 C1 C2 119.0(6) . . ?
C6 C1 C7 120.1(6) . . ?
C2 C1 C7 120.9(6) . . ?
C17 O2 C18 114.8(5) . . ?
C17 O2 Pb1 115.3(4) . . ?
C18 O2 Pb1 117.6(4) . . ?
N2S C2S S2S 178.6(7) . . ?
C2S N2S Pb1 141.2(5) . . ?
C13 N2 C19 111.3(5) . . ?
C13 N2 C20 112.3(5) . . ?
C19 N2 C20 110.6(5) . . ?
C13 N2 Pb1 109.7(4) . . ?
C19 N2 Pb1 107.2(3) . . ?
C20 N2 Pb1 105.5(3) . . ?
C1 C2 C3 122.4(6) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C14 N3 C8 109.4(5) . . ?
C14 N3 C7 112.7(5) . . ?
C8 N3 C7 108.9(4) . . ?
C14 N3 Pb1 109.4(3) . . ?
C8 N3 Pb1 109.8(3) . . ?
C7 N3 Pb1 106.6(3) . . ?
C12 O3 C11 113.2(6) . . ?
C12 O3 Pb1 115.8(4) . . ?
C11 O3 Pb1 117.1(4) . . ?
N4 C3 C4 121.6(7) . . ?
N4 C3 C2 121.4(7) . . ?
C4 C3 C2 117.0(7) . . ?
C3 N4 H4A 120.0 . . ?
C3 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C9 O4 C10 113.4(5) . . ?
C9 O4 Pb1 110.6(4) . . ?
C10 O4 Pb1 113.4(4) . . ?
C5 C4 C3 122.2(7) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.4(7) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N3 C7 C1 116.4(5) . . ?
N3 C7 H7A 108.2 . . ?
C1 C7 H7A 108.2 . . ?
N3 C7 H7B 108.2 . . ?
C1 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
N3 C8 C9 112.6(5) . . ?
N3 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
O4 C9 C8 107.5(5) . . ?
O4 C9 H9A 110.2 . . ?
C8 C9 H9A 110.2 . . ?
O4 C9 H9B 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O4 C10 C11 106.5(6) . . ?
O4 C10 H10A 110.4 . . ?
C11 C10 H10A 110.4 . . ?
O4 C10 H10B 110.4 . . ?
C11 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
O3 C11 C10 109.0(7) . . ?
O3 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
O3 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O3 C12 C13 108.1(6) . . ?
O3 C12 H12A 110.1 . . ?
C13 C12 H12A 110.1 . . ?
O3 C12 H12B 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
N2 C13 C12 114.9(5) . . ?
N2 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
N3 C14 C15 114.4(6) . . ?
N3 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
N3 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
O1 C15 C14 107.7(5) . . ?
O1 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
O1 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
O1 C16 C17 109.2(7) . . ?
O1 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
O1 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
O2 C17 C16 107.2(7) . . ?
O2 C17 H17A 110.3 . . ?
C16 C17 H17A 110.3 . . ?
O2 C17 H17B 110.3 . . ?
C16 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
O2 C18 C19 107.1(5) . . ?
O2 C18 H18A 110.3 . . ?
C19 C18 H18A 110.3 . . ?
O2 C18 H18B 110.3 . . ?
C19 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
N2 C19 C18 114.6(6) . . ?
N2 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
N2 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N2 C20 C21 116.5(5) . . ?
N2 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
N2 C20 H20B 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C26 C21 C22 118.2(7) . . ?
C26 C21 C20 120.8(7) . . ?
C22 C21 C20 120.9(6) . . ?
C23 C22 C21 120.9(7) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.2(8) . . ?
C24 C23 N1 121.3(9) . . ?
C22 C23 N1 119.4(8) . . ?
C23 C24 C25 120.1(8) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 121.4(8) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 120.1(8) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
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
Pb1 N2S 2.446(6) . ?
Pb1 N1S 2.504(6) . ?
Pb1 O1 2.713(4) . ?
Pb1 O2 2.753(4) . ?
Pb1 N3 2.759(4) . ?
Pb1 O4 2.801(4) . ?
Pb1 O3 2.824(4) . ?
Pb1 N2 2.931(5) . ?
S1SA C1S 1.620(11) . ?
S1SB C1S 1.610(16) . ?
N1S C1S 1.152(8) . ?
O1 C16 1.409(8) . ?
O1 C15 1.435(8) . ?
N1 C23 1.396(10) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
C1 C6 1.374(8) . ?
C1 C2 1.386(8) . ?
C1 C7 1.521(8) . ?
O2 C17 1.407(8) . ?
O2 C18 1.428(8) . ?
S2S C2S 1.613(8) . ?
C2S N2S 1.149(8) . ?
N2 C13 1.469(8) . ?
N2 C19 1.469(7) . ?
N2 C20 1.490(8) . ?
C2 C3 1.395(8) . ?
C2 H2 0.9300 . ?
N3 C14 1.475(7) . ?
N3 C8 1.486(7) . ?
N3 C7 1.503(7) . ?
O3 C12 1.419(8) . ?
O3 C11 1.420(8) . ?
C3 N4 1.366(9) . ?
C3 C4 1.379(9) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
O4 C9 1.423(8) . ?
O4 C10 1.423(8) . ?
C4 C5 1.359(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.515(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.498(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.517(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.481(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.475(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.493(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.512(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.379(9) . ?
C21 C22 1.414(10) . ?
C22 C23 1.388(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(12) . ?
C24 C25 1.374(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
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
N1 H1B S1SB 0.86 3.02 3.50(4) 117.1 4_565
N4 H4A N1S 0.86 2.62 3.400(8) 150.7 2_646
N4 H4B S2S 0.86 2.98 3.712(8) 144.0 3_656
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
N2S Pb1 N1S C1S -143.2(9) . . . . ?
O1 Pb1 N1S C1S 156.9(8) . . . . ?
O2 Pb1 N1S C1S -87.3(9) . . . . ?
N3 Pb1 N1S C1S 130.9(9) . . . . ?
O4 Pb1 N1S C1S 66.1(9) . . . . ?
O3 Pb1 N1S C1S 6.3(9) . . . . ?
N2 Pb1 N1S C1S -55.4(9) . . . . ?
Pb1 N1S C1S S1SB -99(8) . . . . ?
N2S Pb1 O1 C16 65.5(6) . . . . ?
N1S Pb1 O1 C16 126.6(6) . . . . ?
O2 Pb1 O1 C16 -14.2(6) . . . . ?
N3 Pb1 O1 C16 155.7(7) . . . . ?
O4 Pb1 O1 C16 -151.3(6) . . . . ?
O3 Pb1 O1 C16 -90.7(6) . . . . ?
N2 Pb1 O1 C16 -14.5(7) . . . . ?
N2S Pb1 O1 C15 -70.7(5) . . . . ?
N1S Pb1 O1 C15 -9.6(6) . . . . ?
O2 Pb1 O1 C15 -150.5(5) . . . . ?
N3 Pb1 O1 C15 19.4(4) . . . . ?
O4 Pb1 O1 C15 72.4(5) . . . . ?
O3 Pb1 O1 C15 133.1(4) . . . . ?
N2 Pb1 O1 C15 -150.8(4) . . . . ?
N2S Pb1 O2 C17 -105.7(7) . . . . ?
N1S Pb1 O2 C17 -163.9(6) . . . . ?
O1 Pb1 O2 C17 -20.4(7) . . . . ?
N3 Pb1 O2 C17 -31.3(7) . . . . ?
O4 Pb1 O2 C17 55.3(7) . . . . ?
O3 Pb1 O2 C17 107.5(7) . . . . ?
N2 Pb1 O2 C17 159.3(7) . . . . ?
N2S Pb1 O2 C18 113.8(5) . . . . ?
N1S Pb1 O2 C18 55.6(6) . . . . ?
O1 Pb1 O2 C18 -160.8(6) . . . . ?
N3 Pb1 O2 C18 -171.8(5) . . . . ?
O4 Pb1 O2 C18 -85.1(5) . . . . ?
O3 Pb1 O2 C18 -32.9(5) . . . . ?
N2 Pb1 O2 C18 18.9(5) . . . . ?
N1S Pb1 N2S C2S 96.7(9) . . . . ?
O1 Pb1 N2S C2S -113.5(9) . . . . ?
O2 Pb1 N2S C2S -51.9(9) . . . . ?
N3 Pb1 N2S C2S -178.1(9) . . . . ?
O4 Pb1 N2S C2S 150.3(8) . . . . ?
O3 Pb1 N2S C2S 30.2(11) . . . . ?
N2 Pb1 N2S C2S 9.6(9) . . . . ?
N2S Pb1 N2 C13 178.1(4) . . . . ?
N1S Pb1 N2 C13 94.5(4) . . . . ?
O1 Pb1 N2 C13 -106.5(4) . . . . ?
O2 Pb1 N2 C13 -106.8(4) . . . . ?
N3 Pb1 N2 C13 130.8(8) . . . . ?
O4 Pb1 N2 C13 23.4(4) . . . . ?
O3 Pb1 N2 C13 10.8(4) . . . . ?
N2S Pb1 N2 C19 -61.0(4) . . . . ?
N1S Pb1 N2 C19 -144.5(4) . . . . ?
O1 Pb1 N2 C19 14.4(5) . . . . ?
O2 Pb1 N2 C19 14.1(4) . . . . ?
N3 Pb1 N2 C19 -108.2(8) . . . . ?
O4 Pb1 N2 C19 144.4(4) . . . . ?
O3 Pb1 N2 C19 131.7(4) . . . . ?
N2S Pb1 N2 C20 56.9(4) . . . . ?
N1S Pb1 N2 C20 -26.6(4) . . . . ?
O1 Pb1 N2 C20 132.3(4) . . . . ?
O2 Pb1 N2 C20 132.0(4) . . . . ?
N3 Pb1 N2 C20 9.7(10) . . . . ?
O4 Pb1 N2 C20 -97.7(4) . . . . ?
O3 Pb1 N2 C20 -110.4(4) . . . . ?
C6 C1 C2 C3 -1.0(10) . . . . ?
C7 C1 C2 C3 177.1(6) . . . . ?
N2S Pb1 N3 C14 92.5(4) . . . . ?
N1S Pb1 N3 C14 176.3(4) . . . . ?
O1 Pb1 N3 C14 12.5(4) . . . . ?
O2 Pb1 N3 C14 23.0(5) . . . . ?
O4 Pb1 N3 C14 -107.5(4) . . . . ?
O3 Pb1 N3 C14 -105.7(4) . . . . ?
N2 Pb1 N3 C14 139.9(7) . . . . ?
N2S Pb1 N3 C8 -147.5(4) . . . . ?
N1S Pb1 N3 C8 -63.7(4) . . . . ?
O1 Pb1 N3 C8 132.4(4) . . . . ?
O2 Pb1 N3 C8 143.0(4) . . . . ?
O4 Pb1 N3 C8 12.4(4) . . . . ?
O3 Pb1 N3 C8 14.3(4) . . . . ?
N2 Pb1 N3 C8 -100.1(8) . . . . ?
N2S Pb1 N3 C7 -29.7(4) . . . . ?
N1S Pb1 N3 C7 54.1(4) . . . . ?
O1 Pb1 N3 C7 -109.8(4) . . . . ?
O2 Pb1 N3 C7 -99.2(4) . . . . ?
O4 Pb1 N3 C7 130.2(4) . . . . ?
O3 Pb1 N3 C7 132.1(3) . . . . ?
N2 Pb1 N3 C7 17.7(9) . . . . ?
N2S Pb1 O3 C12 -1.7(6) . . . . ?
N1S Pb1 O3 C12 -68.3(4) . . . . ?
O1 Pb1 O3 C12 132.1(4) . . . . ?
O2 Pb1 O3 C12 73.9(4) . . . . ?
N3 Pb1 O3 C12 -147.2(4) . . . . ?
O4 Pb1 O3 C12 -145.2(5) . . . . ?
N2 Pb1 O3 C12 21.9(4) . . . . ?
N2S Pb1 O3 C11 136.0(5) . . . . ?
N1S Pb1 O3 C11 69.3(6) . . . . ?
O1 Pb1 O3 C11 -90.2(5) . . . . ?
O2 Pb1 O3 C11 -148.4(5) . . . . ?
N3 Pb1 O3 C11 -9.6(6) . . . . ?
O4 Pb1 O3 C11 -7.6(5) . . . . ?
N2 Pb1 O3 C11 159.5(6) . . . . ?
C1 C2 C3 N4 179.2(7) . . . . ?
C1 C2 C3 C4 0.1(10) . . . . ?
N2S Pb1 O4 C9 57.2(5) . . . . ?
N1S Pb1 O4 C9 113.0(4) . . . . ?
O1 Pb1 O4 C9 -31.2(4) . . . . ?
O2 Pb1 O4 C9 -90.5(4) . . . . ?
N3 Pb1 O4 C9 21.8(4) . . . . ?
O3 Pb1 O4 C9 -156.4(4) . . . . ?
N2 Pb1 O4 C9 -169.4(4) . . . . ?
N2S Pb1 O4 C10 -174.1(5) . . . . ?
N1S Pb1 O4 C10 -118.3(5) . . . . ?
O1 Pb1 O4 C10 97.5(5) . . . . ?
O2 Pb1 O4 C10 38.2(6) . . . . ?
N3 Pb1 O4 C10 150.5(5) . . . . ?
O3 Pb1 O4 C10 -27.7(5) . . . . ?
N2 Pb1 O4 C10 -40.6(5) . . . . ?
N4 C3 C4 C5 -177.8(7) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C3 C4 C5 C6 -1.8(11) . . . . ?
C2 C1 C6 C5 0.5(9) . . . . ?
C7 C1 C6 C5 -177.6(6) . . . . ?
C4 C5 C6 C1 0.9(10) . . . . ?
C14 N3 C7 C1 65.5(7) . . . . ?
C8 N3 C7 C1 -56.1(7) . . . . ?
Pb1 N3 C7 C1 -174.5(4) . . . . ?
C6 C1 C7 N3 96.7(7) . . . . ?
C2 C1 C7 N3 -81.3(7) . . . . ?
C14 N3 C8 C9 73.8(7) . . . . ?
C7 N3 C8 C9 -162.6(5) . . . . ?
Pb1 N3 C8 C9 -46.2(6) . . . . ?
C10 O4 C9 C8 178.4(5) . . . . ?
Pb1 O4 C9 C8 -52.8(6) . . . . ?
N3 C8 C9 O4 69.6(7) . . . . ?
C9 O4 C10 C11 -173.7(6) . . . . ?
Pb1 O4 C10 C11 59.1(7) . . . . ?
C12 O3 C11 C10 178.4(6) . . . . ?
Pb1 O3 C11 C10 39.7(8) . . . . ?
O4 C10 C11 O3 -64.9(8) . . . . ?
C11 O3 C12 C13 169.7(6) . . . . ?
Pb1 O3 C12 C13 -51.0(6) . . . . ?
C19 N2 C13 C12 -160.8(6) . . . . ?
C20 N2 C13 C12 74.6(7) . . . . ?
Pb1 N2 C13 C12 -42.3(7) . . . . ?
O3 C12 C13 N2 64.3(8) . . . . ?
C8 N3 C14 C15 -165.0(5) . . . . ?
C7 N3 C14 C15 73.7(7) . . . . ?
Pb1 N3 C14 C15 -44.7(6) . . . . ?
C16 O1 C15 C14 173.6(7) . . . . ?
Pb1 O1 C15 C14 -48.5(7) . . . . ?
N3 C14 C15 O1 64.2(7) . . . . ?
C15 O1 C16 C17 -177.8(7) . . . . ?
Pb1 O1 C16 C17 45.6(10) . . . . ?
C18 O2 C17 C16 -167.9(7) . . . . ?
Pb1 O2 C17 C16 50.5(10) . . . . ?
O1 C16 C17 O2 -62.7(11) . . . . ?
C17 O2 C18 C19 170.4(7) . . . . ?
Pb1 O2 C18 C19 -49.0(7) . . . . ?
C13 N2 C19 C18 72.9(7) . . . . ?
C20 N2 C19 C18 -161.6(5) . . . . ?
Pb1 N2 C19 C18 -47.1(6) . . . . ?
O2 C18 C19 N2 66.1(8) . . . . ?
C13 N2 C20 C21 61.1(7) . . . . ?
C19 N2 C20 C21 -63.8(7) . . . . ?
Pb1 N2 C20 C21 -179.5(5) . . . . ?
N2 C20 C21 C26 -101.3(8) . . . . ?
N2 C20 C21 C22 82.8(8) . . . . ?
C26 C21 C22 C23 2.6(11) . . . . ?
C20 C21 C22 C23 178.6(6) . . . . ?
C21 C22 C23 C24 -3.2(11) . . . . ?
C21 C22 C23 N1 -180.0(7) . . . . ?
C22 C23 C24 C25 2.6(12) . . . . ?
N1 C23 C24 C25 179.3(8) . . . . ?
C23 C24 C25 C26 -1.4(14) . . . . ?
C24 C25 C26 C21 0.9(14) . . . . ?
C22 C21 C26 C25 -1.4(12) . . . . ?
C20 C21 C26 C25 -177.5(7) . . . . ?
