#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/25/8102506.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_8102506
loop_
_publ_author_name
'Yu-Fang Wang'
'Yong-Hua Zhang'
'Li-Ya Wang'
_publ_section_title
;
 Crystal structure of
 monoaqua-[2-(4-pyridyl)-4,4,5,5,-tetramethylimidazoline-1-oxyl-3-oxide]dicyanamidolead(II),
 Pb(H2O)(C12H16N3O2)2(C2N3)2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              579
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C28 H34 N12 O5 Pb'
_chemical_formula_weight         825.86
_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                108.3670(10)
_cell_angle_beta                 93.9010(10)
_cell_angle_gamma                101.3980(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1782(5)
_cell_length_b                   13.6925(10)
_cell_length_c                   17.5957(13)
_cell_measurement_reflns_used    5176
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.33
_cell_volume                     1593.1(2)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12032
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.353
_exptl_absorpt_correction_T_max  0.4295
_exptl_absorpt_correction_T_min  0.2427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0244P)²+0.5751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                5649
_reflns_number_total             5912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2702.cff
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102506
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.792203(12) 1.004253(7) 0.294350(5) 0.02595(4) Uani 1 1 d . . .
O1 O 0.9135(3) 1.57949(16) 0.34114(15) 0.0502(5) Uani 1 1 d . . .
O2 O 0.3073(3) 1.46703(15) 0.40059(14) 0.0458(5) Uani 1 1 d . . .
O3 O 1.1847(3) 0.51620(15) 0.08654(14) 0.0464(5) Uani 1 1 d . . .
O4 O 0.5808(3) 0.42207(16) 0.15578(15) 0.0515(6) Uani 1 1 d . . .
O5 O 0.6155(3) 0.97970(18) 0.16574(11) 0.0417(5) Uani 1 1 d D . .
N1 N 0.7157(3) 1.18596(16) 0.32291(12) 0.0304(4) Uani 1 1 d . . .
N2 N 0.7514(3) 1.58000(16) 0.36653(13) 0.0301(4) Uani 1 1 d . . .
N3 N 0.4587(3) 1.52524(15) 0.38901(13) 0.0284(4) Uani 1 1 d . . .
N4 N 0.8215(3) 0.81653(16) 0.19000(13) 0.0348(5) Uani 1 1 d . . .
N5 N 1.0319(3) 0.46226(16) 0.10092(13) 0.0301(5) Uani 1 1 d . . .
N6 N 0.7400(3) 0.41620(16) 0.12814(13) 0.0305(4) Uani 1 1 d . . .
N7 N 1.0566(4) 1.0847(2) 0.22205(15) 0.0462(6) Uani 1 1 d . . .
N8 N 1.2516(4) 1.0197(3) 0.11679(16) 0.0547(7) Uani 1 1 d . . .
N9 N 1.2432(4) 1.0317(2) -0.01954(16) 0.0562(7) Uani 1 1 d . . .
N10 N 0.4461(4) 0.9401(2) 0.30676(17) 0.0556(7) Uani 1 1 d . . .
N11 N 0.2179(5) 0.9801(3) 0.40175(19) 0.0675(9) Uani 1 1 d . . .
N12 N 0.2123(5) 0.9491(2) 0.53221(17) 0.0617(8) Uani 1 1 d . . .
C1 C 0.5382(4) 1.20062(19) 0.31126(15) 0.0313(5) Uani 1 1 d . . .
H1 H 0.4358 1.1416 0.2940 0.038 Uiso 1 1 calc R . .
C2 C 0.4999(3) 1.29897(19) 0.32366(15) 0.0295(5) Uani 1 1 d . . .
H2 H 0.3746 1.3056 0.3145 0.035 Uiso 1 1 calc R . .
C3 C 0.6518(3) 1.38815(18) 0.35006(14) 0.0268(5) Uani 1 1 d . . .
C4 C 0.8378(3) 1.37374(19) 0.36239(15) 0.0298(5) Uani 1 1 d . . .
H4 H 0.9427 1.4313 0.3802 0.036 Uiso 1 1 calc R . .
C5 C 0.8618(4) 1.27196(19) 0.34754(15) 0.0304(5) Uani 1 1 d . . .
H5 H 0.9857 1.2626 0.3550 0.036 Uiso 1 1 calc R . .
C6 C 0.6200(3) 1.49459(19) 0.36684(15) 0.0278(5) Uani 1 1 d . . .
C7 C 0.6916(4) 1.68092(19) 0.40741(15) 0.0286(5) Uani 1 1 d . . .
C8 C 0.4695(4) 1.63843(19) 0.39347(15) 0.0287(5) Uani 1 1 d . . .
C9 C 0.7809(4) 1.7179(2) 0.49580(17) 0.0431(7) Uani 1 1 d . . .
H9A H 0.7355 1.6643 0.5189 0.065 Uiso 1 1 calc R . .
H9B H 0.7453 1.7820 0.5250 0.065 Uiso 1 1 calc R . .
H9C H 0.9181 1.7308 0.4991 0.065 Uiso 1 1 calc R . .
C10 C 0.7650(4) 1.7631(2) 0.36869(18) 0.0408(6) Uani 1 1 d . . .
H10A H 0.9026 1.7834 0.3796 0.061 Uiso 1 1 calc R . .
H10B H 0.7134 1.8240 0.3907 0.061 Uiso 1 1 calc R . .
H10C H 0.7254 1.7337 0.3113 0.061 Uiso 1 1 calc R . .
C11 C 0.3646(4) 1.6918(2) 0.46121(18) 0.0435(7) Uani 1 1 d . . .
H11A H 0.2297 1.6600 0.4476 0.065 Uiso 1 1 calc R . .
H11B H 0.3859 1.7657 0.4683 0.065 Uiso 1 1 calc R . .
H11C H 0.4122 1.6833 0.5105 0.065 Uiso 1 1 calc R . .
C12 C 0.3745(4) 1.6328(2) 0.31156(17) 0.0379(6) Uani 1 1 d . . .
H12A H 0.4393 1.5959 0.2696 0.057 Uiso 1 1 calc R . .
H12B H 0.3820 1.7032 0.3105 0.057 Uiso 1 1 calc R . .
H12C H 0.2423 1.5959 0.3030 0.057 Uiso 1 1 calc R . .
C13 C 0.6682(4) 0.7353(2) 0.15892(16) 0.0348(6) Uani 1 1 d . . .
H13 H 0.5487 0.7505 0.1523 0.042 Uiso 1 1 calc R . .
C14 C 0.6773(4) 0.6305(2) 0.13615(15) 0.0320(5) Uani 1 1 d . . .
H14 H 0.5668 0.5767 0.1152 0.038 Uiso 1 1 calc R . .
C15 C 0.8570(4) 0.60707(18) 0.14541(15) 0.0281(5) Uani 1 1 d . . .
C16 C 1.0179(4) 0.69089(19) 0.17526(15) 0.0312(5) Uani 1 1 d . . .
H16 H 1.1399 0.6782 0.1808 0.037 Uiso 1 1 calc R . .
C17 C 0.9931(4) 0.7929(2) 0.19651(16) 0.0350(6) Uani 1 1 d . . .
H17 H 1.1014 0.8483 0.2165 0.042 Uiso 1 1 calc R . .
C18 C 0.8761(3) 0.49772(19) 0.12502(15) 0.0284(5) Uani 1 1 d . . .
C19 C 1.0137(4) 0.34967(19) 0.09937(15) 0.0288(5) Uani 1 1 d . . .
C20 C 0.7914(4) 0.31237(19) 0.08858(15) 0.0289(5) Uani 1 1 d . . .
C21 C 1.1107(4) 0.2903(2) 0.03159(18) 0.0441(7) Uani 1 1 d . . .
H21A H 1.0608 0.2961 -0.0184 0.066 Uiso 1 1 calc R . .
H21B H 1.0862 0.2172 0.0273 0.066 Uiso 1 1 calc R . .
H21C H 1.2465 0.3201 0.0429 0.066 Uiso 1 1 calc R . .
C22 C 1.1128(4) 0.3573(2) 0.18127(18) 0.0402(6) Uani 1 1 d . . .
H22A H 1.2474 0.3880 0.1864 0.060 Uiso 1 1 calc R . .
H22B H 1.0956 0.2878 0.1852 0.060 Uiso 1 1 calc R . .
H22C H 1.0578 0.4008 0.2237 0.060 Uiso 1 1 calc R . .
C23 C 0.6959(4) 0.2730(2) 0.00032(17) 0.0440(7) Uani 1 1 d . . .
H23A H 0.5595 0.2644 -0.0013 0.066 Uiso 1 1 calc R . .
H23B H 0.7241 0.2064 -0.0280 0.066 Uiso 1 1 calc R . .
H23C H 0.7443 0.3237 -0.0250 0.066 Uiso 1 1 calc R . .
C24 C 0.7154(4) 0.2341(2) 0.13052(18) 0.0411(6) Uani 1 1 d . . .
H24A H 0.7612 0.2646 0.1874 0.062 Uiso 1 1 calc R . .
H24B H 0.7594 0.1705 0.1084 0.062 Uiso 1 1 calc R . .
H24C H 0.5777 0.2177 0.1223 0.062 Uiso 1 1 calc R . .
C25 C 1.1410(4) 1.0551(2) 0.16902(16) 0.0354(6) Uani 1 1 d . . .
C26 C 1.2394(4) 1.0285(2) 0.04432(18) 0.0388(6) Uani 1 1 d . . .
C27 C 0.3463(4) 0.9577(2) 0.35537(18) 0.0425(7) Uani 1 1 d . . .
C28 C 0.2223(5) 0.9620(2) 0.4716(2) 0.0466(7) Uani 1 1 d . . .
H1W H 0.510(2) 0.993(3) 0.1568(17) 0.057(10) Uiso 1 1 d D . .
H2W H 0.667(4) 0.964(3) 0.1245(13) 0.072(12) Uiso 1 1 d 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'
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
O5 Pb1 N10 74.69(8) . . ?
O5 Pb1 N1 79.75(7) . . ?
N10 Pb1 N1 85.77(9) . . ?
O5 Pb1 N7 77.73(8) . . ?
N10 Pb1 N7 151.33(9) . . ?
N1 Pb1 N7 81.76(7) . . ?
O5 Pb1 N4 72.41(7) . . ?
N10 Pb1 N4 94.51(9) . . ?
N1 Pb1 N4 150.98(7) . . ?
N7 Pb1 N4 84.44(8) . . ?
Pb1 O5 H1W 128(2) . . ?
Pb1 O5 H2W 120(2) . . ?
H1W O5 H2W 111.8(17) . . ?
C1 N1 C5 117.6(2) . . ?
C1 N1 Pb1 123.85(16) . . ?
C5 N1 Pb1 118.52(16) . . ?
O1 N2 C6 126.2(2) . . ?
O1 N2 C7 122.2(2) . . ?
C6 N2 C7 111.37(19) . . ?
O2 N3 C6 126.4(2) . . ?
O2 N3 C8 122.13(19) . . ?
C6 N3 C8 111.36(19) . . ?
C17 N4 C13 117.1(2) . . ?
C17 N4 Pb1 115.80(16) . . ?
C13 N4 Pb1 121.63(17) . . ?
O3 N5 C18 126.5(2) . . ?
O3 N5 C19 122.33(19) . . ?
C18 N5 C19 110.99(19) . . ?
O4 N6 C18 126.4(2) . . ?
O4 N6 C20 122.5(2) . . ?
C18 N6 C20 111.02(19) . . ?
C25 N7 Pb1 138.0(2) . . ?
C25 N8 C26 122.7(3) . . ?
C27 N10 Pb1 137.2(2) . . ?
C27 N11 C28 120.6(3) . . ?
N1 C1 C2 123.2(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.2(2) . . ?
C2 C3 C6 121.6(2) . . ?
C4 C3 C6 120.1(2) . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 123.5(2) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N3 C6 N2 108.6(2) . . ?
N3 C6 C3 125.9(2) . . ?
N2 C6 C3 125.4(2) . . ?
N2 C7 C10 110.1(2) . . ?
N2 C7 C9 106.0(2) . . ?
C10 C7 C9 110.6(2) . . ?
N2 C7 C8 99.81(18) . . ?
C10 C7 C8 115.4(2) . . ?
C9 C7 C8 113.8(2) . . ?
N3 C8 C11 109.9(2) . . ?
N3 C8 C12 106.2(2) . . ?
C11 C8 C12 111.0(2) . . ?
N3 C8 C7 99.83(18) . . ?
C11 C8 C7 115.4(2) . . ?
C12 C8 C7 113.4(2) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 123.8(2) . . ?
N4 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C13 C14 C15 118.3(2) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C16 C15 C14 118.3(2) . . ?
C16 C15 C18 120.6(2) . . ?
C14 C15 C18 121.1(2) . . ?
C17 C16 C15 118.8(2) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N4 C17 C16 123.6(2) . . ?
N4 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
N5 C18 N6 109.1(2) . . ?
N5 C18 C15 125.8(2) . . ?
N6 C18 C15 125.1(2) . . ?
N5 C19 C21 110.2(2) . . ?
N5 C19 C22 106.1(2) . . ?
C21 C19 C22 110.5(2) . . ?
N5 C19 C20 99.81(18) . . ?
C21 C19 C20 115.6(2) . . ?
C22 C19 C20 113.7(2) . . ?
N6 C20 C24 110.1(2) . . ?
N6 C20 C23 105.9(2) . . ?
C24 C20 C23 110.6(2) . . ?
N6 C20 C19 100.09(18) . . ?
C24 C20 C19 115.3(2) . . ?
C23 C20 C19 113.9(2) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 N8 172.1(3) . . ?
N9 C26 N8 173.6(3) . . ?
N10 C27 N11 171.3(3) . . ?
N12 C28 N11 174.4(4) . . ?
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 O5 2.4092(18) . ?
Pb1 N10 2.515(3) . ?
Pb1 N1 2.556(2) . ?
Pb1 N7 2.611(2) . ?
Pb1 N4 2.705(2) . ?
O1 N2 1.275(3) . ?
O2 N3 1.284(3) . ?
O3 N5 1.284(3) . ?
O4 N6 1.279(3) . ?
O5 H1W 0.828(10) . ?
O5 H2W 0.826(10) . ?
N1 C1 1.341(3) . ?
N1 C5 1.342(3) . ?
N2 C6 1.351(3) . ?
N2 C7 1.504(3) . ?
N3 C6 1.349(3) . ?
N3 C8 1.513(3) . ?
N4 C17 1.341(3) . ?
N4 C13 1.341(3) . ?
N5 C18 1.348(3) . ?
N5 C19 1.512(3) . ?
N6 C18 1.348(3) . ?
N6 C20 1.504(3) . ?
N7 C25 1.157(3) . ?
N8 C25 1.296(4) . ?
N8 C26 1.316(4) . ?
N9 C26 1.140(4) . ?
N10 C27 1.151(4) . ?
N11 C27 1.291(4) . ?
N11 C28 1.328(5) . ?
N12 C28 1.140(4) . ?
C1 C2 1.380(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(3) . ?
C3 C6 1.460(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 C10 1.518(3) . ?
C7 C9 1.525(4) . ?
C7 C8 1.559(3) . ?
C8 C11 1.520(3) . ?
C8 C12 1.525(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(3) . ?
C15 C18 1.462(3) . ?
C16 C17 1.378(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 C21 1.514(3) . ?
C19 C22 1.527(4) . ?
C19 C20 1.555(3) . ?
C20 C24 1.521(3) . ?
C20 C23 1.534(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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
O5 H2W N9 0.826(10) 2.009(16) 2.799(3) 160(3) 2_775
O5 H1W N8 0.828(10) 2.080(12) 2.902(3) 172(3) 1_455
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
O5 Pb1 N1 C1 53.63(19) . . . . ?
N10 Pb1 N1 C1 -21.6(2) . . . . ?
N7 Pb1 N1 C1 132.6(2) . . . . ?
N4 Pb1 N1 C1 70.1(2) . . . . ?
O5 Pb1 N1 C5 -123.22(18) . . . . ?
N10 Pb1 N1 C5 161.60(19) . . . . ?
N7 Pb1 N1 C5 -44.29(18) . . . . ?
N4 Pb1 N1 C5 -106.7(2) . . . . ?
O5 Pb1 N4 C17 141.1(2) . . . . ?
N10 Pb1 N4 C17 -146.56(19) . . . . ?
N1 Pb1 N4 C17 124.02(19) . . . . ?
N7 Pb1 N4 C17 62.20(19) . . . . ?
O5 Pb1 N4 C13 -65.77(19) . . . . ?
N10 Pb1 N4 C13 6.6(2) . . . . ?
N1 Pb1 N4 C13 -82.8(2) . . . . ?
N7 Pb1 N4 C13 -144.6(2) . . . . ?
O5 Pb1 N7 C25 -70.7(3) . . . . ?
N10 Pb1 N7 C25 -86.7(4) . . . . ?
N1 Pb1 N7 C25 -151.9(3) . . . . ?
N4 Pb1 N7 C25 2.5(3) . . . . ?
O5 Pb1 N10 C27 -140.7(4) . . . . ?
N1 Pb1 N10 C27 -60.1(4) . . . . ?
N7 Pb1 N10 C27 -124.4(4) . . . . ?
N4 Pb1 N10 C27 149.0(4) . . . . ?
C5 N1 C1 C2 -0.3(4) . . . . ?
Pb1 N1 C1 C2 -177.13(19) . . . . ?
N1 C1 C2 C3 -0.4(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C2 C3 C6 -177.9(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C6 C3 C4 C5 178.6(2) . . . . ?
C1 N1 C5 C4 1.0(4) . . . . ?
Pb1 N1 C5 C4 178.01(19) . . . . ?
C3 C4 C5 N1 -1.0(4) . . . . ?
O2 N3 C6 N2 -175.7(2) . . . . ?
C8 N3 C6 N2 8.4(3) . . . . ?
O2 N3 C6 C3 1.4(4) . . . . ?
C8 N3 C6 C3 -174.5(2) . . . . ?
O1 N2 C6 N3 -172.7(2) . . . . ?
C7 N2 C6 N3 12.4(3) . . . . ?
O1 N2 C6 C3 10.3(4) . . . . ?
C7 N2 C6 C3 -164.7(2) . . . . ?
C2 C3 C6 N3 26.4(4) . . . . ?
C4 C3 C6 N3 -151.9(2) . . . . ?
C2 C3 C6 N2 -157.0(2) . . . . ?
C4 C3 C6 N2 24.7(4) . . . . ?
O1 N2 C7 C10 36.6(3) . . . . ?
C6 N2 C7 C10 -148.2(2) . . . . ?
O1 N2 C7 C9 -83.1(3) . . . . ?
C6 N2 C7 C9 92.1(2) . . . . ?
O1 N2 C7 C8 158.4(2) . . . . ?
C6 N2 C7 C8 -26.4(2) . . . . ?
O2 N3 C8 C11 38.1(3) . . . . ?
C6 N3 C8 C11 -145.8(2) . . . . ?
O2 N3 C8 C12 -82.0(3) . . . . ?
C6 N3 C8 C12 94.1(2) . . . . ?
O2 N3 C8 C7 159.9(2) . . . . ?
C6 N3 C8 C7 -24.0(3) . . . . ?
N2 C7 C8 N3 27.8(2) . . . . ?
C10 C7 C8 N3 145.7(2) . . . . ?
C9 C7 C8 N3 -84.7(2) . . . . ?
N2 C7 C8 C11 145.5(2) . . . . ?
C10 C7 C8 C11 -96.5(3) . . . . ?
C9 C7 C8 C11 33.0(3) . . . . ?
N2 C7 C8 C12 -84.8(2) . . . . ?
C10 C7 C8 C12 33.2(3) . . . . ?
C9 C7 C8 C12 162.7(2) . . . . ?
C17 N4 C13 C14 2.1(4) . . . . ?
Pb1 N4 C13 C14 -150.7(2) . . . . ?
N4 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 -1.6(4) . . . . ?
C13 C14 C15 C18 177.9(2) . . . . ?
C14 C15 C16 C17 1.8(4) . . . . ?
C18 C15 C16 C17 -177.7(2) . . . . ?
C13 N4 C17 C16 -1.9(4) . . . . ?
Pb1 N4 C17 C16 152.6(2) . . . . ?
C15 C16 C17 N4 -0.1(4) . . . . ?
O3 N5 C18 N6 175.6(2) . . . . ?
C19 N5 C18 N6 -9.4(3) . . . . ?
O3 N5 C18 C15 -5.0(4) . . . . ?
C19 N5 C18 C15 170.0(2) . . . . ?
O4 N6 C18 N5 172.9(2) . . . . ?
C20 N6 C18 N5 -11.3(3) . . . . ?
O4 N6 C18 C15 -6.6(4) . . . . ?
C20 N6 C18 C15 169.2(2) . . . . ?
C16 C15 C18 N5 -28.2(4) . . . . ?
C14 C15 C18 N5 152.3(3) . . . . ?
C16 C15 C18 N6 151.2(3) . . . . ?
C14 C15 C18 N6 -28.3(4) . . . . ?
O3 N5 C19 C21 -38.2(3) . . . . ?
C18 N5 C19 C21 146.6(2) . . . . ?
O3 N5 C19 C22 81.5(3) . . . . ?
C18 N5 C19 C22 -93.7(2) . . . . ?
O3 N5 C19 C20 -160.2(2) . . . . ?
C18 N5 C19 C20 24.6(3) . . . . ?
O4 N6 C20 C24 -36.3(3) . . . . ?
C18 N6 C20 C24 147.7(2) . . . . ?
O4 N6 C20 C23 83.2(3) . . . . ?
C18 N6 C20 C23 -92.8(2) . . . . ?
O4 N6 C20 C19 -158.2(2) . . . . ?
C18 N6 C20 C19 25.8(3) . . . . ?
N5 C19 C20 N6 -27.9(2) . . . . ?
C21 C19 C20 N6 -146.0(2) . . . . ?
C22 C19 C20 N6 84.7(2) . . . . ?
N5 C19 C20 C24 -145.9(2) . . . . ?
C21 C19 C20 C24 96.0(3) . . . . ?
C22 C19 C20 C24 -33.3(3) . . . . ?
N5 C19 C20 C23 84.7(2) . . . . ?
C21 C19 C20 C23 -33.4(3) . . . . ?
C22 C19 C20 C23 -162.7(2) . . . . ?
Pb1 N7 C25 N8 -84(2) . . . . ?
C26 N8 C25 N7 -168(2) . . . . ?
C25 N8 C26 N9 177(3) . . . . ?
Pb1 N10 C27 N11 125(2) . . . . ?
C28 N11 C27 N10 169(2) . . . . ?
C27 N11 C28 N12 -175(4) . . . . ?
