#------------------------------------------------------------------------------
#$Date: 2017-09-11 02:33:15 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/25/8102586.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_8102586
loop_
_publ_author_name
'Qing-Wei Wang'
'Bing-Yang Li'
'Ya-Ming Sun'
'Wan-Qiu Yu'
_publ_section_title
;
 Crystal structure of
 [bis(2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline-k2N,N')lead(II)]-(m2-naphthalene-1,4-dicarboxylato)
 hydrate, Pb(C19H10N4FCl)2(C12H6O4) · 0.25H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              699
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C50 H26.50 CL2 F2 N8 O4.25 PB'
_chemical_formula_sum            'C50 H26.5 Cl2 F2 N8 O4.25 Pb'
_chemical_formula_weight         1123.38
_chemical_name_systematic
;
[[(2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline-
κ²N,N')lead(II)]-μ₂-naphthalene-1,4-dicarboxylato], 
[Pb(C₁₉H₁₀N₄FCl)(C₁₂H₆O₄)]^.^0.25H₂O
;
_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                90.000(5)
_cell_angle_beta                 101.703(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.091(5)
_cell_length_b                   19.444(5)
_cell_length_c                   18.645(5)
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3.01
_cell_volume                     4292(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'φ and 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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21695
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         4.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.123
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2202
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         9752
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.842
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                5075
_reflns_number_total             9752
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1267-2804.cff
_cod_data_source_block           wang4
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-11

 Marking atoms 'O2' and 'O2'' as belonging to disorder groups '1' and '2' after
 consulting the original publication.

 Antanas Vaitkus,
 2017-09-11

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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C50 H26.50 Cl2 F2 N8 O4.25 Pb'
_cod_database_code               8102586
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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C -0.0920(5) -0.3767(2) 0.2785(3) 0.0438(13) Uani 1 1 d . . . 0
C2 C -0.1330(4) -0.4430(2) 0.2402(3) 0.0380(12) Uani 1 1 d . . . 0
C3 C -0.2221(5) -0.4745(3) 0.2602(3) 0.0498(15) Uani 1 1 d . . . 0
H3 H -0.2591 -0.4525 0.2929 0.060 Uiso 1 1 calc R . . 0
C4 C -0.2601(4) -0.5401(2) 0.2327(3) 0.0404(13) Uani 1 1 d . . . 0
H4 H -0.3205 -0.5611 0.2479 0.049 Uiso 1 1 calc R . . 0
C5 C -0.2071(4) -0.5725(2) 0.1834(3) 0.0366(12) Uani 1 1 d . . . 0
C6 C -0.2569(4) -0.6397(2) 0.1525(3) 0.0398(12) Uani 1 1 d . . . 0
C7 C -0.1145(4) -0.5409(2) 0.1604(3) 0.0426(13) Uani 1 1 d . . . 0
C8 C -0.0779(4) -0.4752(2) 0.1893(3) 0.0441(13) Uani 1 1 d . . . 0
C9 C 0.0135(6) -0.4441(3) 0.1657(4) 0.072(2) Uani 1 1 d . . . 0
H9 H 0.0394 -0.4014 0.1846 0.086 Uiso 1 1 calc R . . 0
C10 C 0.0648(7) -0.4751(4) 0.1158(5) 0.109(3) Uani 1 1 d . . . 0
H10 H 0.1238 -0.4531 0.1000 0.131 Uiso 1 1 calc R . . 0
C11 C 0.0288(7) -0.5404(4) 0.0880(5) 0.093(3) Uani 1 1 d . . . 0
H11 H 0.0652 -0.5620 0.0548 0.112 Uiso 1 1 calc R . . 0
C12 C -0.0580(6) -0.5716(3) 0.1095(4) 0.0634(18) Uani 1 1 d . . . 0
H12 H -0.0815 -0.6145 0.0903 0.076 Uiso 1 1 calc R . . 0
C13 C 0.0926(5) -0.1519(3) 0.5301(3) 0.0592(16) Uani 1 1 d . . . 0
H13 H 0.0810 -0.1926 0.5537 0.071 Uiso 1 1 calc R . . 0
C14 C 0.1318(5) -0.0948(3) 0.5726(3) 0.0549(15) Uani 1 1 d . . . 0
H14 H 0.1468 -0.0977 0.6235 0.066 Uiso 1 1 calc R . . 0
C15 C 0.1479(5) -0.0351(3) 0.5391(3) 0.0529(15) Uani 1 1 d . . . 0
H15 H 0.1742 0.0035 0.5669 0.063 Uiso 1 1 calc R . . 0
C16 C 0.1251(5) -0.0315(3) 0.4633(3) 0.0424(12) Uani 1 1 d . . . 0
C17 C 0.0869(4) -0.0919(3) 0.4225(3) 0.0406(12) Uani 1 1 d . . . 0
C18 C 0.0630(4) -0.0904(3) 0.3427(3) 0.0423(13) Uani 1 1 d . . . 0
C19 C 0.0060(5) -0.1493(3) 0.2352(3) 0.0586(16) Uani 1 1 d . . . 0
H19 H -0.0178 -0.1900 0.2107 0.070 Uiso 1 1 calc R . . 0
C20 C 0.0169(5) -0.0923(3) 0.1929(3) 0.0590(16) Uani 1 1 d . . . 0
H20 H -0.0009 -0.0948 0.1420 0.071 Uiso 1 1 calc R . . 0
C21 C 0.0549(5) -0.0318(3) 0.2277(3) 0.0539(15) Uani 1 1 d . . . 0
H21 H 0.0662 0.0071 0.2010 0.065 Uiso 1 1 calc R . . 0
C22 C 0.0759(4) -0.0303(3) 0.3036(3) 0.0402(12) Uani 1 1 d . . . 0
C23 C 0.1105(5) 0.0305(3) 0.3464(3) 0.0461(13) Uani 1 1 d . . . 0
C24 C 0.1346(4) 0.0287(3) 0.4211(3) 0.0425(13) Uani 1 1 d . . . 0
C25 C 0.1507(5) 0.1331(3) 0.3807(3) 0.0502(14) Uani 1 1 d . . . 0
C26 C 0.1747(4) 0.20827(18) 0.3790(3) 0.0609(16) Uani 1 1 d G . . 0
C27 C 0.0956(3) 0.2517(3) 0.3372(2) 0.080(2) Uani 1 1 d G . . 0
C28 C 0.1225(4) 0.3202(2) 0.3280(3) 0.098(2) Uani 1 1 d GU . . 0
H28 H 0.0696 0.3492 0.3000 0.118 Uiso 1 1 calc R . . 0
C29 C 0.2284(5) 0.34528(19) 0.3606(3) 0.100(3) Uani 1 1 d GU . . 0
H29 H 0.2464 0.3911 0.3544 0.120 Uiso 1 1 calc R . . 0
C30 C 0.3075(4) 0.3019(3) 0.4024(3) 0.104(3) Uani 1 1 d GU . . 0
H30 H 0.3784 0.3187 0.4242 0.125 Uiso 1 1 calc R . . 0
C31 C 0.2807(4) 0.2334(2) 0.4116(3) 0.084(2) Uani 1 1 d GU . . 0
C32 C -0.3421(5) -0.3185(3) 0.3703(3) 0.0561(16) Uani 1 1 d . . . 0
H32 H -0.3557 -0.2814 0.3382 0.067 Uiso 1 1 calc R . . 0
C33 C -0.4299(5) -0.3617(3) 0.3727(3) 0.0610(17) Uani 1 1 d . . . 0
H33 H -0.5016 -0.3531 0.3449 0.073 Uiso 1 1 calc R . . 0
C34 C -0.4092(5) -0.4191(3) 0.4180(3) 0.0552(16) Uani 1 1 d . . . 0
H34 H -0.4670 -0.4498 0.4210 0.066 Uiso 1 1 calc R . . 0
C35 C -0.3010(4) -0.4298(3) 0.4587(3) 0.0439(13) Uani 1 1 d . . . 0
C36 C -0.2170(4) -0.3810(3) 0.4553(3) 0.0392(12) Uani 1 1 d . . . 0
C37 C -0.1034(4) -0.3869(2) 0.5006(3) 0.0370(12) Uani 1 1 d . . . 0
C38 C -0.0748(4) -0.4442(2) 0.5469(3) 0.0389(12) Uani 1 1 d . . . 0
C39 C 0.0330(5) -0.4474(3) 0.5900(3) 0.0517(14) Uani 1 1 d . . . 0
H39 H 0.0543 -0.4849 0.6206 0.062 Uiso 1 1 calc R . . 0
C40 C 0.1078(5) -0.3953(3) 0.5873(3) 0.0567(16) Uani 1 1 d . . . 0
H40 H 0.1800 -0.3962 0.6163 0.068 Uiso 1 1 calc R . . 0
C41 C 0.0731(5) -0.3411(3) 0.5401(3) 0.0510(15) Uani 1 1 d . . . 0
H41 H 0.1245 -0.3060 0.5380 0.061 Uiso 1 1 calc R . . 0
C42 C -0.1597(4) -0.4941(3) 0.5463(3) 0.0429(13) Uani 1 1 d . . . 0
C43 C -0.2684(4) -0.4892(3) 0.5050(3) 0.0467(14) Uani 1 1 d . . . 0
C44 C -0.2596(5) -0.5856(3) 0.5590(4) 0.0570(16) Uani 1 1 d . . . 0
C45 C -0.2832(5) -0.6547(3) 0.5856(4) 0.0600(17) Uani 1 1 d . . . 0
C46 C -0.3300(5) -0.7073(4) 0.5423(4) 0.071(2) Uani 1 1 d . . . 0
C47 C -0.3432(6) -0.7726(4) 0.5701(6) 0.093(3) Uani 1 1 d . . . 0
H47 H -0.3746 -0.8082 0.5393 0.112 Uiso 1 1 calc R . . 0
C48 C -0.3096(8) -0.7831(5) 0.6425(6) 0.102(3) Uani 1 1 d . . . 0
H48 H -0.3162 -0.8270 0.6610 0.122 Uiso 1 1 calc R . . 0
C49 C -0.2668(8) -0.7328(5) 0.6891(5) 0.102(3) Uani 1 1 d . . . 0
H49 H -0.2469 -0.7422 0.7389 0.123 Uiso 1 1 calc R . . 0
C50 C -0.2521(6) -0.6681(4) 0.6646(5) 0.086(3) Uani 1 1 d . . . 0
O1 O -0.0257(4) -0.37979(18) 0.3370(2) 0.0647(12) Uani 1 1 d . . . 0
O2 O -0.1567(7) -0.3237(4) 0.2598(4) 0.0431(18) Uani 0.50 1 d PU . 1 0
O3 O -0.2685(3) -0.68559(17) 0.1982(2) 0.0553(10) Uani 1 1 d . . . 0
O4 O -0.2929(4) -0.64678(17) 0.0863(2) 0.0560(10) Uani 1 1 d . . . 0
Pb1 Pb -0.075032(16) -0.252859(9) 0.375755(10) 0.04187(8) Uani 1 1 d . . . 0
Cl1 Cl -0.0239(2) 0.22876(14) 0.30312(14) 0.1265(8) Uani 1 1 d . . . 0
Cl2 Cl -0.36468(18) -0.69794(11) 0.45016(12) 0.1056(7) Uani 1 1 d . . . 0
N1 N 0.0708(4) -0.1509(2) 0.4574(3) 0.0478(11) Uani 1 1 d . . . 0
N2 N 0.0263(4) -0.1507(2) 0.3071(2) 0.0481(11) Uani 1 1 d . . . 0
N3 N 0.1200(4) 0.0959(2) 0.3208(3) 0.0558(13) Uani 1 1 d . . . 0
N4 N 0.1625(4) 0.0955(2) 0.4424(3) 0.0475(11) Uani 1 1 d . . . 0
H4A H 0.1833 0.1102 0.4865 0.057 Uiso 1 1 calc R . . 0
N5 N -0.2384(4) -0.3254(2) 0.4103(2) 0.0460(11) Uani 1 1 d . . . 0
N6 N -0.0291(4) -0.3360(2) 0.4974(2) 0.0411(10) Uani 1 1 d . . . 0
N7 N -0.3319(4) -0.5469(2) 0.5131(3) 0.0538(13) Uani 1 1 d . . . 0
N8 N -0.1568(4) -0.5561(2) 0.5811(2) 0.0471(11) Uani 1 1 d . . . 0
H8 H -0.1003 -0.5733 0.6114 0.056 Uiso 1 1 calc R . . 0
F1 F 0.3685(2) 0.19462(15) 0.45386(18) 0.0541(8) Uani 1 1 d . . . 0
F2 F -0.2095(4) -0.6178(2) 0.7104(2) 0.0892(13) Uani 1 1 d . . . 0
O1W O -0.2591(15) -0.2407(10) 0.1575(8) 0.084(6) Uani 0.25 1 d P . . 2
O2' O -0.0992(7) -0.3211(4) 0.2448(4) 0.054(2) Uani 0.50 1 d PU . 2 0
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'
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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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' 117.5(6) . . ?
O1 C1 O2 122.1(5) . . ?
O2' C1 O2 36.7(4) . . ?
O1 C1 C2 118.4(4) . . ?
O2' C1 C2 121.4(6) . . ?
O2 C1 C2 115.5(5) . . ?
C3 C2 C8 119.7(5) . . ?
C3 C2 C1 117.3(5) . . ?
C8 C2 C1 122.9(5) . . ?
C2 C3 C4 121.6(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C7 120.5(4) . . ?
C4 C5 C6 116.7(5) . . ?
C7 C5 C6 122.7(5) . . ?
O4 C6 O3 122.2(4) . . ?
O4 C6 C5 121.0(4) . . ?
O3 C6 C5 116.5(4) . . ?
C12 C7 C5 122.7(5) . . ?
C12 C7 C8 118.6(5) . . ?
C5 C7 C8 118.6(5) . . ?
C9 C8 C2 121.9(5) . . ?
C9 C8 C7 118.1(5) . . ?
C2 C8 C7 120.0(5) . . ?
C10 C9 C8 121.3(6) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 121.7(6) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
N1 C13 C14 123.1(6) . . ?
N1 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C15 C14 C13 119.2(6) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 118.7(5) . . ?
C15 C16 C24 125.6(5) . . ?
C17 C16 C24 115.7(5) . . ?
N1 C17 C16 120.3(5) . . ?
N1 C17 C18 119.3(4) . . ?
C16 C17 C18 120.4(5) . . ?
N2 C18 C22 121.2(5) . . ?
N2 C18 C17 117.0(5) . . ?
C22 C18 C17 121.8(4) . . ?
N2 C19 C20 125.5(5) . . ?
N2 C19 H19 117.3 . . ?
C20 C19 H19 117.3 . . ?
C21 C20 C19 118.5(6) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 118.3(6) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C21 C22 C18 119.8(5) . . ?
C21 C22 C23 123.8(5) . . ?
C18 C22 C23 116.5(5) . . ?
C24 C23 N3 111.3(5) . . ?
C24 C23 C22 121.5(5) . . ?
N3 C23 C22 127.1(5) . . ?
C23 C24 N4 105.0(5) . . ?
C23 C24 C16 124.0(5) . . ?
N4 C24 C16 130.9(5) . . ?
N3 C25 N4 112.8(5) . . ?
N3 C25 C26 122.9(5) . . ?
N4 C25 C26 124.3(5) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 119.4(4) . . ?
C31 C26 C25 120.1(4) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 Cl1 117.0(3) . . ?
C26 C27 Cl1 122.9(3) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 F1 114.5(4) . . ?
C26 C31 F1 125.5(4) . . ?
N5 C32 C33 124.9(5) . . ?
N5 C32 H32 117.6 . . ?
C33 C32 H32 117.6 . . ?
C32 C33 C34 118.0(5) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C35 C34 C33 119.1(5) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.0(5) . . ?
C34 C35 C43 124.0(5) . . ?
C36 C35 C43 117.1(5) . . ?
N5 C36 C35 121.2(4) . . ?
N5 C36 C37 117.2(4) . . ?
C35 C36 C37 121.6(5) . . ?
N6 C37 C38 121.7(5) . . ?
N6 C37 C36 118.2(4) . . ?
C38 C37 C36 120.1(5) . . ?
C39 C38 C37 118.5(5) . . ?
C39 C38 C42 124.8(5) . . ?
C37 C38 C42 116.8(5) . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 118.1(5) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 H40 121.0 . . ?
N6 C41 C40 124.3(5) . . ?
N6 C41 H41 117.8 . . ?
C40 C41 H41 117.8 . . ?
N8 C42 C43 104.8(5) . . ?
N8 C42 C38 130.9(5) . . ?
C43 C42 C38 124.3(5) . . ?
C42 C43 N7 111.6(4) . . ?
C42 C43 C35 120.0(5) . . ?
N7 C43 C35 128.4(5) . . ?
N7 C44 N8 113.7(5) . . ?
N7 C44 C45 125.7(5) . . ?
N8 C44 C45 120.6(5) . . ?
C46 C45 C50 117.1(6) . . ?
C46 C45 C44 124.9(6) . . ?
C50 C45 C44 118.0(7) . . ?
C45 C46 C47 122.2(7) . . ?
C45 C46 Cl2 120.8(5) . . ?
C47 C46 Cl2 116.8(7) . . ?
C48 C47 C46 118.5(8) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C49 C48 C47 122.6(8) . . ?
C49 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
C48 C49 C50 121.1(9) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
F2 C50 C49 121.6(9) . . ?
F2 C50 C45 120.0(6) . . ?
C49 C50 C45 118.4(9) . . ?
C1 O1 Pb1 93.1(3) . . ?
O2' O2 C1 68.0(8) . . ?
O2' O2 Pb1 92.8(8) . . ?
C1 O2 Pb1 95.3(4) . . ?
C6 O3 Pb1 100.0(3) . 2_445 ?
O3 Pb1 O2 72.33(18) 2_455 . ?
O3 Pb1 N5 83.81(13) 2_455 . ?
O2 Pb1 N5 74.9(2) . . ?
O3 Pb1 O1 121.62(11) 2_455 . ?
O2 Pb1 O1 49.47(18) . . ?
N5 Pb1 O1 77.87(14) . . ?
O3 Pb1 O2' 80.11(19) 2_455 . ?
O2 Pb1 O2' 16.98(18) . . ?
N5 Pb1 O2' 90.5(2) . . ?
O1 Pb1 O2' 45.71(18) . . ?
O3 Pb1 N6 140.70(13) 2_455 . ?
O2 Pb1 N6 110.85(18) . . ?
N5 Pb1 N6 60.99(13) . . ?
O1 Pb1 N6 70.20(12) . . ?
O2' Pb1 N6 114.67(19) . . ?
O3 Pb1 N2 73.99(13) 2_455 . ?
O2 Pb1 N2 97.17(19) . . ?
N5 Pb1 N2 157.78(14) . . ?
O1 Pb1 N2 113.07(13) . . ?
O2' Pb1 N2 85.0(2) . . ?
N6 Pb1 N2 140.04(13) . . ?
O3 Pb1 N1 104.36(12) 2_455 . ?
O2 Pb1 N1 154.1(2) . . ?
N5 Pb1 N1 130.91(14) . . ?
O1 Pb1 N1 129.27(13) . . ?
O2' Pb1 N1 138.4(2) . . ?
N6 Pb1 N1 88.23(13) . . ?
N2 Pb1 N1 58.04(13) . . ?
C13 N1 C17 119.0(5) . . ?
C13 N1 Pb1 120.3(4) . . ?
C17 N1 Pb1 117.6(3) . . ?
C19 N2 C18 116.8(5) . . ?
C19 N2 Pb1 118.5(4) . . ?
C18 N2 Pb1 121.0(3) . . ?
C25 N3 C23 104.1(5) . . ?
C25 N4 C24 106.8(5) . . ?
C25 N4 H4A 126.6 . . ?
C24 N4 H4A 126.6 . . ?
C32 N5 C36 117.8(5) . . ?
C32 N5 Pb1 118.8(4) . . ?
C36 N5 Pb1 121.5(3) . . ?
C41 N6 C37 117.7(4) . . ?
C41 N6 Pb1 123.0(4) . . ?
C37 N6 Pb1 116.4(3) . . ?
C44 N7 C43 102.8(4) . . ?
C44 N8 C42 107.1(4) . . ?
C44 N8 H8 126.4 . . ?
C42 N8 H8 126.4 . . ?
O2 O2' C1 75.3(9) . . ?
O2 O2' Pb1 70.3(8) . . ?
C1 O2' Pb1 89.3(5) . . ?
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 1.218(6) . ?
C1 O2' 1.244(9) . ?
C1 O2 1.298(8) . ?
C1 C2 1.508(6) . ?
C2 C3 1.356(7) . ?
C2 C8 1.411(7) . ?
C3 C4 1.415(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 C7 1.417(7) . ?
C5 C6 1.505(6) . ?
C6 O4 1.230(6) . ?
C6 O3 1.261(6) . ?
C7 C12 1.410(7) . ?
C7 C8 1.421(7) . ?
C8 C9 1.407(8) . ?
C9 C10 1.358(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.407(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.340(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N1 1.328(7) . ?
C13 C14 1.390(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.351(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.425(7) . ?
C16 C24 1.429(7) . ?
C17 N1 1.353(7) . ?
C17 C18 1.456(7) . ?
C18 N2 1.376(6) . ?
C18 C22 1.403(7) . ?
C19 N2 1.312(7) . ?
C19 C20 1.382(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.440(7) . ?
C23 C24 1.363(7) . ?
C23 N3 1.371(6) . ?
C24 N4 1.379(6) . ?
C25 N3 1.318(7) . ?
C25 N4 1.346(7) . ?
C25 C26 1.492(6) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 Cl1 1.523(5) . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 F1 1.406(5) . ?
C32 N5 1.329(6) . ?
C32 C33 1.362(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.391(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.401(7) . ?
C35 C43 1.447(7) . ?
C36 N5 1.361(6) . ?
C36 C37 1.464(7) . ?
C37 N6 1.346(6) . ?
C37 C38 1.408(7) . ?
C38 C39 1.387(7) . ?
C38 C42 1.411(7) . ?
C39 C40 1.366(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.381(8) . ?
C40 H40 0.9300 . ?
C41 N6 1.331(7) . ?
C41 H41 0.9300 . ?
C42 N8 1.368(6) . ?
C42 C43 1.385(7) . ?
C43 N7 1.386(6) . ?
C44 N7 1.326(7) . ?
C44 N8 1.354(7) . ?
C44 C45 1.481(8) . ?
C45 C46 1.353(9) . ?
C45 C50 1.468(10) . ?
C46 C47 1.394(10) . ?
C46 Cl2 1.694(8) . ?
C47 C48 1.343(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.341(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.361(10) . ?
C49 H49 0.9300 . ?
C50 F2 1.330(10) . ?
O1 Pb1 2.673(3) . ?
O2 O2' 0.802(8) . ?
O2 Pb1 2.584(7) . ?
O3 Pb1 2.477(4) 2_445 ?
Pb1 O3 2.477(4) 2_455 ?
Pb1 N5 2.612(4) . ?
Pb1 O2' 2.742(8) . ?
Pb1 N6 2.749(4) . ?
Pb1 N2 2.780(4) . ?
Pb1 N1 2.875(4) . ?
N4 H4A 0.8600 . ?
N8 H8 0.8600 . ?
