#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:05:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179361 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/58/4325883.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_4325883
loop_
_publ_author_name
'Daniel J. Hutchinson'
'Lyall R. Hanton'
'Stephen C. Moratti'
_publ_contact_author             'Hanton, Lyall R.'
_publ_contact_author_email       lhanton@Chemistry.otago.ac.nz
_publ_section_title
;
 Metal Ion-Controlled Self-Assembly Using Pyrimidine Hydrazone Molecular
 Strands with Terminal Hydroxymethyl Groups: A Comparison of Pb(II) and
 Zn(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7637
_journal_page_last               7649
_journal_paper_doi               10.1021/ic200670w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 H26 F9 N8 O12 Pb2 S3, C F3 O3 S'
_chemical_formula_sum            'C25 H26 F12 N8 O15 Pb2 S4'
_chemical_formula_weight         1449.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.677(4)
_cell_angle_beta                 73.808(4)
_cell_angle_gamma                79.069(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1195(9)
_cell_length_b                   12.6995(11)
_cell_length_c                   17.7334(15)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      36.40
_cell_measurement_theta_min      2.37
_cell_volume                     2064.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25610
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.476
_exptl_absorpt_correction_T_max  0.332
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.225
_refine_diff_density_min         -3.436
_refine_diff_density_rms         0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7682
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0270
_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)+(0.0699P)²+7.4675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                7260
_reflns_number_total             7682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200670w_si_002_4.cif
_cod_data_source_block           djh304_Complex4
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4325883
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.4101(7) 0.0012(5) 0.8157(4) 0.0158(13) Uani 1 1 d .
H1A H -0.3423 0.0367 0.7682 0.019 Uiso 1 1 calc R
H1B H -0.5016 0.0334 0.8073 0.019 Uiso 1 1 calc R
C2 C -0.3934(6) -0.1227(5) 0.8249(4) 0.0119(12) Uani 1 1 d .
C3 C -0.4196(7) -0.1610(6) 0.7656(4) 0.0168(13) Uani 1 1 d .
H3 H -0.4471 -0.1101 0.7206 0.020 Uiso 1 1 calc R
C4 C -0.4050(7) -0.2742(6) 0.7731(4) 0.0185(14) Uani 1 1 d .
H4 H -0.4240 -0.3003 0.7342 0.022 Uiso 1 1 calc R
C5 C -0.3606(7) -0.3483(6) 0.8409(4) 0.0170(14) Uani 1 1 d .
H5 H -0.3501 -0.4250 0.8484 0.020 Uiso 1 1 calc R
C6 C -0.3328(6) -0.3048(5) 0.8968(4) 0.0122(12) Uani 1 1 d .
C7 C -0.2766(6) -0.3799(5) 0.9651(4) 0.0115(12) Uani 1 1 d .
H7 H -0.2623 -0.4564 0.9710 0.014 Uiso 1 1 calc R
C8 C -0.1929(10) -0.5343(6) 1.0941(5) 0.034(2) Uani 1 1 d .
H8A H -0.1244 -0.5597 1.0519 0.052 Uiso 1 1 calc R
H8B H -0.2825 -0.5497 1.0947 0.052 Uiso 1 1 calc R
H8C H -0.1716 -0.5726 1.1461 0.052 Uiso 1 1 calc R
C9 C -0.1493(6) -0.3718(5) 1.1290(4) 0.0102(12) Uani 1 1 d .
C10 C -0.0782(6) -0.4417(5) 1.1866(4) 0.0103(12) Uani 1 1 d .
H10 H -0.0569 -0.5177 1.1917 0.012 Uiso 1 1 calc R
C11 C -0.0408(6) -0.3920(5) 1.2362(3) 0.0092(12) Uani 1 1 d .
C12 C -0.1400(6) -0.2214(5) 1.1728(4) 0.0099(12) Uani 1 1 d .
C13 C -0.1745(7) -0.0995(5) 1.1672(4) 0.0147(13) Uani 1 1 d .
H13A H -0.0907 -0.0643 1.1483 0.022 Uiso 1 1 calc R
H13B H -0.2221 -0.0904 1.2201 0.022 Uiso 1 1 calc R
H13C H -0.2328 -0.0656 1.1295 0.022 Uiso 1 1 calc R
C14 C 0.0827(7) -0.5724(5) 1.3045(4) 0.0148(13) Uani 1 1 d .
H14A H 0.0298 -0.6175 1.3540 0.022 Uiso 1 1 calc R
H14B H 0.1781 -0.5832 1.3070 0.022 Uiso 1 1 calc R
H14C H 0.0753 -0.5937 1.2587 0.022 Uiso 1 1 calc R
C15 C 0.1147(6) -0.4566(5) 1.4034(4) 0.0118(12) Uani 1 1 d .
H15 H 0.1309 -0.5339 1.4150 0.014 Uiso 1 1 calc R
C16 C 0.1507(6) -0.4000(5) 1.4532(4) 0.0117(12) Uani 1 1 d .
C17 C 0.2091(7) -0.4641(6) 1.5179(4) 0.0157(13) Uani 1 1 d .
H17 H 0.2236 -0.5416 1.5300 0.019 Uiso 1 1 calc R
C18 C 0.2446(7) -0.4080(6) 1.5636(4) 0.0186(14) Uani 1 1 d .
H18 H 0.2840 -0.4479 1.6072 0.022 Uiso 1 1 calc R
C19 C 0.2217(7) -0.2935(6) 1.5447(4) 0.0163(14) Uani 1 1 d .
H19 H 0.2450 -0.2555 1.5754 0.020 Uiso 1 1 calc R
C20 C 0.1631(6) -0.2350(6) 1.4787(4) 0.0130(13) Uani 1 1 d .
C21 C 0.1315(8) -0.1092(6) 1.4593(4) 0.0189(14) Uani 1 1 d .
H21A H 0.0437 -0.0897 1.4943 0.023 Uiso 1 1 calc R
H21B H 0.2030 -0.0780 1.4695 0.023 Uiso 1 1 calc R
C22 C -0.4816(7) -0.4220(6) 1.2968(4) 0.0218(15) Uani 1 1 d .
C23 C -0.4193(8) -0.1714(7) 1.4727(5) 0.0314(18) Uani 1 1 d .
C24 C -0.2002(8) 0.1674(6) 1.2653(4) 0.0210(15) Uani 1 1 d .
C25 C 0.2858(7) -0.2872(5) 1.0182(4) 0.0157(13) Uani 1 1 d .
N1 N -0.3520(5) -0.1931(4) 0.8904(3) 0.0104(10) Uani 1 1 d .
N2 N -0.2469(5) -0.3426(4) 1.0165(3) 0.0113(10) Uani 1 1 d .
N3 N -0.1931(6) -0.4149(4) 1.0786(3) 0.0155(11) Uani 1 1 d .
N4 N -0.1800(5) -0.2602(4) 1.1205(3) 0.0113(10) Uani 1 1 d .
N5 N -0.0720(5) -0.2821(4) 1.2297(3) 0.0098(10) Uani 1 1 d .
N6 N 0.0293(5) -0.4546(4) 1.2954(3) 0.0113(10) Uani 1 1 d .
N7 N 0.0597(5) -0.3990(4) 1.3426(3) 0.0104(10) Uani 1 1 d .
N8 N 0.1278(5) -0.2869(4) 1.4339(3) 0.0110(10) Uani 1 1 d .
O1 O -0.3926(5) 0.0218(4) 0.8857(3) 0.0142(9) Uani 1 1 d .
H1 H -0.3982 0.0893 0.8787 0.021 Uiso 1 1 calc R
O2 O 0.1253(5) -0.0645(4) 1.3761(3) 0.0195(10) Uani 1 1 d .
H2 H 0.1443 0.0001 1.3597 0.029 Uiso 1 1 calc R
O3 O -0.1231(5) -0.1028(4) 0.9440(3) 0.0143(9) Uani 1 1 d DU
H3A H -0.055(5) -0.106(6) 0.967(3) 0.017 Uiso 1 1 d D
H3B H -0.085(6) -0.096(6) 0.8921(15) 0.017 Uiso 1 1 d D
O11 O -0.4889(5) -0.2870(4) 1.1552(3) 0.0180(10) Uani 1 1 d .
O12 O -0.6603(5) -0.4202(4) 1.2190(3) 0.0189(10) Uani 1 1 d .
O13 O -0.6736(5) -0.2608(4) 1.2710(3) 0.0166(10) Uani 1 1 d .
O21 O -0.1732(6) -0.1981(7) 1.3931(4) 0.0450(18) Uani 1 1 d .
O22 O -0.2163(7) -0.0896(5) 1.4895(4) 0.0379(15) Uani 1 1 d .
O23 O -0.2247(8) -0.2903(5) 1.5380(5) 0.0510(19) Uani 1 1 d .
O31 O 0.0118(5) 0.2770(4) 1.1937(3) 0.0196(10) Uani 1 1 d .
O32 O 0.0001(5) 0.1551(4) 1.3329(3) 0.0202(10) Uani 1 1 d .
O33 O 0.0457(5) 0.0738(4) 1.2203(3) 0.0175(10) Uani 1 1 d .
O41 O 0.3384(5) -0.0842(4) 0.9817(3) 0.0151(9) Uani 1 1 d .
O42 O 0.0988(5) -0.1208(4) 1.0087(3) 0.0211(10) Uani 1 1 d .
O43 O 0.2122(5) -0.1683(4) 1.1213(3) 0.0136(9) Uani 1 1 d .
F11 F -0.3967(4) -0.5026(4) 1.2646(3) 0.0289(10) Uani 1 1 d .
F12 F -0.5557(5) -0.4744(4) 1.3690(3) 0.0387(13) Uani 1 1 d .
F13 F -0.3990(5) -0.3589(4) 1.3083(3) 0.0314(10) Uani 1 1 d .
F21 F -0.4508(6) -0.2584(5) 1.4589(4) 0.0545(16) Uani 1 1 d .
F22 F -0.4493(6) -0.0820(6) 1.4154(5) 0.068(2) Uani 1 1 d .
F23 F -0.4999(6) -0.1600(6) 1.5438(4) 0.066(2) Uani 1 1 d .
F31 F -0.2734(5) 0.2569(4) 1.2848(3) 0.0326(11) Uani 1 1 d .
F32 F -0.2451(5) 0.0774(4) 1.3234(3) 0.0464(15) Uani 1 1 d .
F33 F -0.2266(5) 0.1650(4) 1.1964(3) 0.0349(11) Uani 1 1 d .
F41 F 0.4078(4) -0.3300(3) 1.0374(2) 0.0218(9) Uani 1 1 d .
F42 F 0.3028(5) -0.2816(3) 0.9395(2) 0.0248(9) Uani 1 1 d .
F43 F 0.1941(5) -0.3600(3) 1.0633(3) 0.0266(10) Uani 1 1 d .
S1 S -0.58845(15) -0.33906(13) 1.22732(9) 0.0121(3) Uani 1 1 d .
S2 S -0.23721(17) -0.18845(14) 1.47514(10) 0.0173(3) Uani 1 1 d .
S3 S -0.01493(16) 0.16965(13) 1.25138(9) 0.0131(3) Uani 1 1 d .
S4 S 0.22659(15) -0.14990(12) 1.03458(9) 0.0105(3) Uani 1 1 d .
Pb1 Pb -0.34849(2) -0.141647(17) 1.018150(13) 0.00926(9) Uani 1 1 d .
Pb2 Pb 0.05965(2) -0.189224(18) 1.301778(13) 0.00992(9) Uani 1 1 d .
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'
F F 0.0171 0.0103 '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
O1 C1 C2 110.8(5) . .
O1 C1 H1A 109.5 . .
C2 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
N1 C2 C3 121.7(6) . .
N1 C2 C1 118.4(5) . .
C3 C2 C1 119.8(6) . .
C4 C3 C2 120.6(6) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 118.1(6) . .
C3 C4 H4 120.9 . .
C5 C4 H4 120.9 . .
C6 C5 C4 118.5(6) . .
C6 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
N1 C6 C5 123.0(6) . .
N1 C6 C7 117.4(5) . .
C5 C6 C7 119.6(6) . .
N2 C7 C6 121.3(6) . .
N2 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N4 C9 N3 117.4(5) . .
N4 C9 C10 122.1(6) . .
N3 C9 C10 120.5(5) . .
C11 C10 C9 116.8(5) . .
C11 C10 H10 121.6 . .
C9 C10 H10 121.6 . .
N5 C11 N6 116.9(5) . .
N5 C11 C10 122.0(5) . .
N6 C11 C10 121.0(5) . .
N5 C12 N4 125.9(6) . .
N5 C12 C13 116.2(5) . .
N4 C12 C13 117.9(6) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N6 C14 H14A 109.5 . .
N6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N7 C15 C16 120.0(6) . .
N7 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
N8 C16 C17 123.0(6) . .
N8 C16 C15 118.6(5) . .
C17 C16 C15 118.4(6) . .
C18 C17 C16 117.3(6) . .
C18 C17 H17 121.4 . .
C16 C17 H17 121.4 . .
C19 C18 C17 120.3(6) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 119.0(6) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
N8 C20 C19 121.9(6) . .
N8 C20 C21 118.3(6) . .
C19 C20 C21 119.7(6) . .
O2 C21 C20 109.4(5) . .
O2 C21 H21A 109.8 . .
C20 C21 H21A 109.8 . .
O2 C21 H21B 109.8 . .
C20 C21 H21B 109.8 . .
H21A C21 H21B 108.2 . .
F12 C22 F13 108.9(6) . .
F12 C22 F11 106.8(6) . .
F13 C22 F11 107.0(6) . .
F12 C22 S1 112.7(5) . .
F13 C22 S1 111.5(5) . .
F11 C22 S1 109.7(5) . .
F22 C23 F21 108.1(8) . .
F22 C23 F23 107.5(8) . .
F21 C23 F23 108.4(7) . .
F22 C23 S2 111.5(6) . .
F21 C23 S2 111.0(6) . .
F23 C23 S2 110.3(6) . .
F31 C24 F32 108.4(6) . .
F31 C24 F33 107.4(6) . .
F32 C24 F33 107.6(6) . .
F31 C24 S3 111.8(5) . .
F32 C24 S3 111.2(5) . .
F33 C24 S3 110.3(5) . .
F42 C25 F41 106.9(5) . .
F42 C25 F43 108.3(5) . .
F41 C25 F43 107.5(5) . .
F42 C25 S4 110.3(4) . .
F41 C25 S4 112.6(4) . .
F43 C25 S4 111.1(4) . .
C2 N1 C6 118.0(5) . .
C2 N1 Pb1 125.4(4) . .
C6 N1 Pb1 115.6(4) . .
C7 N2 N3 119.6(5) . .
C7 N2 Pb1 116.4(4) . .
N3 N2 Pb1 122.2(4) . .
N2 N3 C9 118.6(5) . .
N2 N3 C8 119.7(5) . .
C9 N3 C8 121.6(5) . .
C12 N4 C9 115.9(5) . .
C12 N4 Pb1 125.6(4) . .
C9 N4 Pb1 117.8(4) . .
C12 N5 C11 117.2(5) . .
C12 N5 Pb2 122.6(4) . .
C11 N5 Pb2 118.3(4) . .
N7 N6 C11 117.0(5) . .
N7 N6 C14 119.3(5) . .
C11 N6 C14 123.4(5) . .
C15 N7 N6 118.7(5) . .
C15 N7 Pb2 116.9(4) . .
N6 N7 Pb2 123.3(4) . .
C20 N8 C16 118.5(5) . .
C20 N8 Pb2 123.9(4) . .
C16 N8 Pb2 116.8(4) . .
C1 O1 Pb1 123.0(4) . .
C1 O1 H1 109.5 . .
Pb1 O1 H1 127.5 . .
C21 O2 Pb2 119.4(4) . .
C21 O2 H2 109.5 . .
Pb2 O2 H2 131.1 . .
Pb1 O3 H3A 124(4) . .
Pb1 O3 H3B 130(4) . .
H3A O3 H3B 106(3) . .
S1 O11 Pb1 165.5(3) . .
S1 O13 Pb2 134.1(3) . 1_455
S2 O21 Pb2 136.6(4) . .
O12 S1 O11 116.1(3) . .
O12 S1 O13 115.5(3) . .
O11 S1 O13 113.4(3) . .
O12 S1 C22 103.2(3) . .
O11 S1 C22 103.4(3) . .
O13 S1 C22 102.7(3) . .
O22 S2 O23 117.1(4) . .
O22 S2 O21 114.7(4) . .
O23 S2 O21 114.0(5) . .
O22 S2 C23 105.5(4) . .
O23 S2 C23 103.0(4) . .
O21 S2 C23 99.7(4) . .
O31 S3 O32 115.9(3) . .
O31 S3 O33 115.2(3) . .
O32 S3 O33 113.4(3) . .
O31 S3 C24 103.5(3) . .
O32 S3 C24 103.8(3) . .
O33 S3 C24 102.7(3) . .
O42 S4 O43 115.0(3) . .
O42 S4 O41 115.1(3) . .
O43 S4 O41 114.5(3) . .
O42 S4 C25 102.6(3) . .
O43 S4 C25 104.5(3) . .
O41 S4 C25 103.0(3) . .
O3 Pb1 N1 82.52(16) . .
O3 Pb1 N2 82.65(16) . .
N1 Pb1 N2 65.17(16) . .
O3 Pb1 O1 77.19(15) . .
N1 Pb1 O1 60.94(15) . .
N2 Pb1 O1 124.15(15) . .
O3 Pb1 N4 74.70(15) . .
N1 Pb1 N4 122.69(16) . .
N2 Pb1 N4 60.30(16) . .
O1 Pb1 N4 150.59(14) . .
O3 Pb1 O11 141.63(15) . .
N1 Pb1 O11 109.68(15) . .
N2 Pb1 O11 71.19(15) . .
O1 Pb1 O11 140.90(14) . .
N4 Pb1 O11 68.12(14) . .
O21 Pb2 N8 81.50(19) . .
O21 Pb2 N7 82.6(2) . .
N8 Pb2 N7 66.29(17) . .
O21 Pb2 O2 91.20(19) . .
N8 Pb2 O2 63.07(16) . .
N7 Pb2 O2 129.34(15) . .
O21 Pb2 O13 150.6(2) . 1_655
N8 Pb2 O13 70.91(15) . 1_655
N7 Pb2 O13 77.38(15) . 1_655
O2 Pb2 O13 85.27(15) . 1_655
O21 Pb2 N5 77.50(18) . .
N8 Pb2 N5 124.02(16) . .
N7 Pb2 N5 59.94(16) . .
O2 Pb2 N5 164.77(16) . .
O13 Pb2 N5 109.59(15) 1_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.408(8) .
C1 C2 1.512(9) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N1 1.342(8) .
C2 C3 1.392(9) .
C3 C4 1.384(10) .
C3 H3 0.9300 .
C4 C5 1.401(9) .
C4 H4 0.9300 .
C5 C6 1.387(9) .
C5 H5 0.9300 .
C6 N1 1.367(8) .
C6 C7 1.468(9) .
C7 N2 1.274(8) .
C7 H7 0.9300 .
C8 N3 1.453(9) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N4 1.362(8) .
C9 N3 1.384(8) .
C9 C10 1.395(9) .
C10 C11 1.392(9) .
C10 H10 0.9300 .
C11 N5 1.347(8) .
C11 N6 1.384(8) .
C12 N5 1.335(8) .
C12 N4 1.356(8) .
C12 C13 1.499(9) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N6 1.465(8) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 N7 1.301(8) .
C15 C16 1.452(9) .
C15 H15 0.9300 .
C16 N8 1.357(8) .
C16 C17 1.392(9) .
C17 C18 1.384(10) .
C17 H17 0.9300 .
C18 C19 1.375(10) .
C18 H18 0.9300 .
C19 C20 1.395(9) .
C19 H19 0.9300 .
C20 N8 1.330(8) .
C20 C21 1.515(9) .
C21 O2 1.419(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 F12 1.327(8) .
C22 F13 1.354(9) .
C22 F11 1.369(8) .
C22 S1 1.815(7) .
C23 F22 1.315(10) .
C23 F21 1.316(10) .
C23 F23 1.331(10) .
C23 S2 1.825(8) .
C24 F31 1.321(9) .
C24 F32 1.331(8) .
C24 F33 1.333(9) .
C24 S3 1.826(7) .
C25 F42 1.337(8) .
C25 F41 1.341(8) .
C25 F43 1.342(7) .
C25 S4 1.820(7) .
N1 Pb1 2.558(5) .
N2 N3 1.364(7) .
N2 Pb1 2.570(5) .
N4 Pb1 2.739(5) .
N5 Pb2 2.701(5) .
N6 N7 1.374(7) .
N7 Pb2 2.532(5) .
N8 Pb2 2.500(5) .
O1 Pb1 2.682(4) .
O1 H1 0.8200 .
O2 Pb2 2.625(5) .
O2 H2 0.8200 .
O3 Pb1 2.349(5) .
O3 H3A 0.89(2) .
O3 H3B 0.88(2) .
O11 S1 1.445(5) .
O11 Pb1 2.754(4) .
O12 S1 1.432(5) .
O13 S1 1.455(5) .
O13 Pb2 2.640(5) 1_455
O21 S2 1.451(6) .
O21 Pb2 2.459(6) .
O22 S2 1.421(6) .
O23 S2 1.429(6) .
O31 S3 1.445(5) .
O32 S3 1.447(5) .
O33 S3 1.454(5) .
O41 S4 1.460(5) .
O42 S4 1.436(5) .
O43 S4 1.450(5) .
Pb2 O13 2.640(5) 1_655
