#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:51:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179309 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/06/4320660.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_4320660
loop_
_publ_author_name
'Paloma Arranz'
'Carla Bazzicalupi'
'Andrea Bencini'
'Antonio Bianchi'
'Samuele Ciattini'
'Patrizia Fornasari'
'Claudia Giorgi'
'Barbara Valtancoli'
_publ_section_title
;
 Cd(II) and Pb(II) Complexation by Dipyridine-Containing Macrocycles with
 Different Molecular Architecture. Effect of Complex Protonation on Metal
 Coordination Environment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6383
_journal_page_last               6389
_journal_paper_doi               10.1021/ic010597z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
;
(C20 H31 N7 Pb 2+), (B C24 H20)2
;
_chemical_formula_sum            'C71 H77 B2 N7 Pb'
_chemical_formula_weight         1257.21
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.000(5)
_cell_angle_beta                 106.430(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.335(5)
_cell_length_b                   28.526(5)
_cell_length_c                   19.635(5)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     6090(3)
_computing_cell_refinement       'ENRAF NONIUS CAD4'
_computing_data_collection       'ENRAF NONIUS CAD4'
_computing_data_reduction        'ENRAF NONIUS CAD4'
_computing_molecular_graphics    'ORTEP-3 (Ver. 1.01β) (Farrugia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.804
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'ENRAF NONIUS CAD4'
_diffrn_measurement_method       θ/2θ
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8859
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.52
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         8617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0514P)²+48.5898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                6970
_reflns_number_total             8617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010597z_2.cif
_cod_data_source_block           '[PbL](BPh4)2'
_cod_database_code               4320660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pb1 Pb 0.01955(4) 0.384959(15) 0.19764(2) 0.03801(13) Uani 1 1 d . . .
N1 N 0.1871(7) 0.3776(3) 0.3319(4) 0.044(2) Uani 1 1 d . . .
N2 N 0.1816(8) 0.3111(3) 0.2308(4) 0.041(2) Uani 1 1 d . . .
C1 C 0.2823(8) 0.3465(4) 0.3431(5) 0.036(2) Uani 1 1 d . . .
C2 C 0.2650(9) 0.3066(4) 0.2942(5) 0.047(3) Uani 1 1 d . . .
C3 C 0.1967(10) 0.4130(4) 0.3770(5) 0.041(3) Uani 1 1 d . . .
C4 C 0.3037(11) 0.4209(4) 0.4320(5) 0.050(3) Uani 1 1 d . . .
H4 H 0.3092 0.4467 0.4618 0.059 Uiso 1 1 calc R . .
C5 C 0.3990(10) 0.3909(4) 0.4417(6) 0.054(3) Uani 1 1 d . . .
H5 H 0.4713 0.3959 0.4777 0.065 Uiso 1 1 calc R . .
C6 C 0.3879(10) 0.3530(4) 0.3977(6) 0.050(3) Uani 1 1 d . . .
H6 H 0.4520 0.3316 0.4047 0.060 Uiso 1 1 calc R . .
C7 C 0.3269(12) 0.2651(4) 0.3156(7) 0.060(3) Uani 1 1 d . . .
H7 H 0.3791 0.2618 0.3614 0.072 Uiso 1 1 calc R . .
C8 C 0.3097(14) 0.2282(5) 0.2676(7) 0.077(4) Uani 1 1 d . . .
H8 H 0.3536 0.2004 0.2798 0.092 Uiso 1 1 calc R . .
C9 C 0.2276(12) 0.2334(4) 0.2022(7) 0.062(3) Uani 1 1 d . . .
H9 H 0.2154 0.2091 0.1695 0.074 Uiso 1 1 calc R . .
C10 C 0.1639(10) 0.2737(4) 0.1849(6) 0.045(3) Uani 1 1 d . . .
C11 C 0.0736(10) 0.2816(4) 0.1145(6) 0.053(3) Uani 1 1 d . . .
H11A H 0.1117 0.3006 0.0855 0.063 Uiso 1 1 calc R . .
H11B H 0.0522 0.2516 0.0909 0.063 Uiso 1 1 calc R . .
N3 N -0.0404(8) 0.3051(3) 0.1193(5) 0.050(2) Uani 1 1 d . . .
C12 C -0.1153(13) 0.2739(5) 0.1496(8) 0.083(5) Uani 1 1 d . . .
H12A H -0.0903 0.2418 0.1456 0.099 Uiso 1 1 calc R . .
H12B H -0.2008 0.2769 0.1223 0.099 Uiso 1 1 calc R . .
C13 C -0.1034(13) 0.2847(4) 0.2269(7) 0.068(4) Uani 1 1 d . . .
H13A H -0.1602 0.2647 0.2424 0.081 Uiso 1 1 calc R . .
H13B H -0.0209 0.2765 0.2549 0.081 Uiso 1 1 calc R . .
N4 N -0.1270(8) 0.3335(4) 0.2423(5) 0.053(2) Uani 1 1 d . . .
C14 C -0.0991(11) 0.3398(5) 0.3187(6) 0.069(4) Uani 1 1 d . . .
H14A H -0.1425 0.3167 0.3379 0.083 Uiso 1 1 calc R . .
H14B H -0.1243 0.3705 0.3288 0.083 Uiso 1 1 calc R . .
H14C H -0.0123 0.3363 0.3401 0.083 Uiso 1 1 calc R . .
C15 C -0.2592(10) 0.3461(6) 0.2090(7) 0.068(4) Uani 1 1 d . . .
H15A H -0.2911 0.3272 0.1668 0.082 Uiso 1 1 calc R . .
H15B H -0.3059 0.3384 0.2420 0.082 Uiso 1 1 calc R . .
C16 C -0.2788(12) 0.3964(6) 0.1893(7) 0.078(5) Uani 1 1 d . . .
H16A H -0.3663 0.4021 0.1703 0.094 Uiso 1 1 calc R . .
H16B H -0.2495 0.4153 0.2319 0.094 Uiso 1 1 calc R . .
N5 N -0.2166(8) 0.4118(4) 0.1369(5) 0.053(3) Uani 1 1 d . . .
C17 C -0.2807(11) 0.3888(5) 0.0671(6) 0.071(4) Uani 1 1 d . . .
H17A H -0.2693 0.3555 0.0714 0.085 Uiso 1 1 calc R . .
H17B H -0.2468 0.4004 0.0308 0.085 Uiso 1 1 calc R . .
H17C H -0.3670 0.3959 0.0547 0.085 Uiso 1 1 calc R . .
C18 C -0.2290(11) 0.4636(5) 0.1276(7) 0.069(4) Uani 1 1 d . . .
H18A H -0.2174 0.4782 0.1736 0.083 Uiso 1 1 calc R . .
H18B H -0.3114 0.4710 0.0986 0.083 Uiso 1 1 calc R . .
C19 C -0.1363(11) 0.4834(5) 0.0929(6) 0.059(3) Uani 1 1 d . . .
H19A H -0.1417 0.4665 0.0492 0.071 Uiso 1 1 calc R . .
H19B H -0.1553 0.5161 0.0809 0.071 Uiso 1 1 calc R . .
N6 N -0.0107(8) 0.4796(3) 0.1405(5) 0.046(2) Uani 1 1 d . . .
C20 C 0.0791(12) 0.4851(4) 0.0993(7) 0.066(4) Uani 1 1 d . . .
H20A H 0.0740 0.5163 0.0804 0.079 Uiso 1 1 calc R . .
H20B H 0.0612 0.4629 0.0610 0.079 Uiso 1 1 calc R . .
H20C H 0.1606 0.4796 0.1297 0.079 Uiso 1 1 calc R . .
C21 C 0.0108(13) 0.5141(4) 0.1989(7) 0.072(4) Uani 1 1 d . . .
H21A H -0.0674 0.5234 0.2058 0.086 Uiso 1 1 calc R . .
H21B H 0.0500 0.5418 0.1866 0.086 Uiso 1 1 calc R . .
C22 C 0.0916(13) 0.4932(4) 0.2669(7) 0.065(4) Uani 1 1 d . . .
H22A H 0.1651 0.4800 0.2585 0.078 Uiso 1 1 calc R . .
H22B H 0.1165 0.5175 0.3026 0.078 Uiso 1 1 calc R . .
N7 N 0.0239(9) 0.4563(3) 0.2927(4) 0.048(2) Uani 1 1 d . . .
C23 C 0.0876(11) 0.4457(4) 0.3681(5) 0.056(3) Uani 1 1 d . . .
H23A H 0.0294 0.4314 0.3899 0.067 Uiso 1 1 calc R . .
H23B H 0.1158 0.4748 0.3930 0.067 Uiso 1 1 calc R . .
B1 B 0.2978(10) 0.3553(4) -0.0123(6) 0.036(3) Uani 1 1 d . . .
C24 C 0.3740(9) 0.3712(3) -0.0689(5) 0.035(2) Uani 1 1 d . . .
C25 C 0.3383(10) 0.4084(4) -0.1167(5) 0.046(3) Uani 1 1 d . . .
H25 H 0.2644 0.4232 -0.1187 0.055 Uiso 1 1 calc R . .
C26 C 0.4028(11) 0.4246(4) -0.1605(5) 0.046(3) Uani 1 1 d . . .
H26 H 0.3737 0.4498 -0.1906 0.055 Uiso 1 1 calc R . .
C27 C 0.5109(12) 0.4034(4) -0.1596(6) 0.057(3) Uani 1 1 d . . .
H27 H 0.5574 0.4145 -0.1883 0.068 Uiso 1 1 calc R . .
C28 C 0.5505(11) 0.3657(4) -0.1162(7) 0.060(3) Uani 1 1 d . . .
H28 H 0.6229 0.3505 -0.1167 0.073 Uiso 1 1 calc R . .
C29 C 0.4834(9) 0.3499(4) -0.0714(6) 0.045(3) Uani 1 1 d . . .
H29 H 0.5126 0.3244 -0.0422 0.054 Uiso 1 1 calc R . .
C30 C 0.3337(9) 0.3929(4) 0.0552(5) 0.040(2) Uani 1 1 d . . .
C31 C 0.3750(9) 0.4394(4) 0.0497(6) 0.044(3) Uani 1 1 d . . .
H31 H 0.3811 0.4498 0.0059 0.053 Uiso 1 1 calc R . .
C32 C 0.4059(10) 0.4693(4) 0.1060(7) 0.056(3) Uani 1 1 d . . .
H32 H 0.4342 0.4991 0.0998 0.068 Uiso 1 1 calc R . .
C33 C 0.3963(11) 0.4565(5) 0.1717(7) 0.058(3) Uani 1 1 d . . .
H33 H 0.4174 0.4774 0.2096 0.070 Uiso 1 1 calc R . .
C34 C 0.3551(11) 0.4124(5) 0.1802(6) 0.060(3) Uani 1 1 d . . .
H34 H 0.3481 0.4027 0.2241 0.072 Uiso 1 1 calc R . .
C35 C 0.3241(10) 0.3823(5) 0.1225(5) 0.050(3) Uani 1 1 d . . .
H35 H 0.2946 0.3527 0.1293 0.060 Uiso 1 1 calc R . .
C36 C 0.3335(9) 0.3033(4) 0.0179(5) 0.042(3) Uani 1 1 d . . .
C37 C 0.4400(10) 0.2930(4) 0.0716(6) 0.052(3) Uani 1 1 d . . .
H37 H 0.4921 0.3177 0.0916 0.063 Uiso 1 1 calc R . .
C38 C 0.4736(12) 0.2473(5) 0.0976(7) 0.068(4) Uani 1 1 d . . .
H38 H 0.5463 0.2425 0.1334 0.081 Uiso 1 1 calc R . .
C39 C 0.3992(13) 0.2102(4) 0.0701(8) 0.068(4) Uani 1 1 d . . .
H39 H 0.4207 0.1800 0.0869 0.081 Uiso 1 1 calc R . .
C40 C 0.2938(12) 0.2181(4) 0.0181(7) 0.063(3) Uani 1 1 d . . .
H40 H 0.2419 0.1930 -0.0003 0.075 Uiso 1 1 calc R . .
C41 C 0.2620(10) 0.2627(3) -0.0082(6) 0.045(3) Uani 1 1 d . . .
H41 H 0.1901 0.2664 -0.0450 0.053 Uiso 1 1 calc R . .
C42 C 0.1501(9) 0.3582(4) -0.0544(5) 0.038(2) Uani 1 1 d . . .
C43 C 0.1041(10) 0.3418(4) -0.1237(6) 0.051(3) Uani 1 1 d . . .
H43 H 0.1598 0.3292 -0.1456 0.061 Uiso 1 1 calc R . .
C44 C -0.0165(10) 0.3429(4) -0.1615(6) 0.053(3) Uani 1 1 d . . .
H44 H -0.0400 0.3323 -0.2082 0.064 Uiso 1 1 calc R . .
C45 C -0.1028(11) 0.3592(4) -0.1317(7) 0.062(4) Uani 1 1 d . . .
H45 H -0.1859 0.3585 -0.1564 0.074 Uiso 1 1 calc R . .
C46 C -0.0637(12) 0.3767(5) -0.0638(8) 0.072(4) Uani 1 1 d . . .
H46 H -0.1206 0.3898 -0.0433 0.086 Uiso 1 1 calc R . .
C47 C 0.0590(10) 0.3753(4) -0.0259(6) 0.047(3) Uani 1 1 d . . .
H47 H 0.0818 0.3862 0.0206 0.057 Uiso 1 1 calc R . .
B2 B -0.1692(10) 0.1159(4) 0.0361(5) 0.032(2) Uani 1 1 d . . .
C48 C -0.0264(8) 0.1103(3) 0.0833(5) 0.032(2) Uani 1 1 d . . .
C49 C 0.0113(10) 0.1080(4) 0.1570(5) 0.046(3) Uani 1 1 d . . .
H49 H -0.0491 0.1070 0.1806 0.055 Uiso 1 1 calc R . .
C50 C 0.1339(10) 0.1070(4) 0.1977(5) 0.052(3) Uani 1 1 d . . .
H50 H 0.1534 0.1055 0.2469 0.062 Uiso 1 1 calc R . .
C51 C 0.2263(9) 0.1083(4) 0.1645(6) 0.047(3) Uani 1 1 d . . .
H51 H 0.3085 0.1074 0.1910 0.056 Uiso 1 1 calc R . .
C52 C 0.1947(9) 0.1109(4) 0.0918(5) 0.044(2) Uani 1 1 d . . .
H52 H 0.2558 0.1128 0.0687 0.053 Uiso 1 1 calc R . .
C53 C 0.0692(9) 0.1109(4) 0.0518(5) 0.037(2) Uani 1 1 d . . .
H53 H 0.0499 0.1113 0.0025 0.045 Uiso 1 1 calc R . .
C54 C -0.1957(9) 0.1714(3) 0.0116(5) 0.036(2) Uani 1 1 d . . .
C55 C -0.1114(10) 0.1975(4) -0.0108(5) 0.041(3) Uani 1 1 d . . .
H55 H -0.0341 0.1849 -0.0067 0.050 Uiso 1 1 calc R . .
C56 C -0.1377(12) 0.2411(4) -0.0385(6) 0.056(3) Uani 1 1 d . . .
H56 H -0.0788 0.2571 -0.0542 0.067 Uiso 1 1 calc R . .
C57 C -0.2495(14) 0.2625(5) -0.0441(7) 0.079(4) Uani 1 1 d . . .
H57 H -0.2659 0.2929 -0.0613 0.094 Uiso 1 1 calc R . .
C58 C -0.3355(12) 0.2365(4) -0.0229(7) 0.065(4) Uani 1 1 d . . .
H58 H -0.4133 0.2489 -0.0279 0.078 Uiso 1 1 calc R . .
C59 C -0.3087(10) 0.1933(4) 0.0049(6) 0.052(3) Uani 1 1 d . . .
H59 H -0.3679 0.1774 0.0205 0.062 Uiso 1 1 calc R . .
C60 C -0.2030(8) 0.0839(3) -0.0364(5) 0.031(2) Uani 1 1 d . . .
C61 C -0.1431(10) 0.0409(4) -0.0413(6) 0.044(3) Uani 1 1 d . . .
H61 H -0.0766 0.0322 -0.0035 0.053 Uiso 1 1 calc R . .
C62 C -0.1788(10) 0.0111(3) -0.0997(6) 0.047(3) Uani 1 1 d . . .
H62 H -0.1354 -0.0164 -0.1012 0.056 Uiso 1 1 calc R . .
C63 C -0.2785(11) 0.0228(4) -0.1548(6) 0.052(3) Uani 1 1 d . . .
H63 H -0.3044 0.0027 -0.1935 0.062 Uiso 1 1 calc R . .
C64 C -0.3410(11) 0.0642(4) -0.1534(6) 0.053(3) Uani 1 1 d . . .
H64 H -0.4095 0.0719 -0.1906 0.063 Uiso 1 1 calc R . .
C65 C -0.2995(9) 0.0946(4) -0.0948(5) 0.037(2) Uani 1 1 d . . .
H65 H -0.3393 0.1232 -0.0957 0.044 Uiso 1 1 calc R . .
C66 C -0.2632(9) 0.0984(4) 0.0820(5) 0.038(2) Uani 1 1 d . . .
C67 C -0.3291(9) 0.0561(4) 0.0689(6) 0.043(3) Uani 1 1 d . . .
H67 H -0.3176 0.0366 0.0334 0.052 Uiso 1 1 calc R . .
C68 C -0.4103(11) 0.0417(5) 0.1060(6) 0.058(3) Uani 1 1 d . . .
H68 H -0.4506 0.0130 0.0951 0.070 Uiso 1 1 calc R . .
C69 C -0.4316(12) 0.0690(6) 0.1583(7) 0.075(4) Uani 1 1 d . . .
H69 H -0.4879 0.0601 0.1823 0.090 Uiso 1 1 calc R . .
C70 C -0.3674(12) 0.1099(6) 0.1740(7) 0.069(4) Uani 1 1 d . . .
H70 H -0.3780 0.1285 0.2107 0.083 Uiso 1 1 calc R . .
C71 C -0.2856(10) 0.1247(4) 0.1364(6) 0.052(3) Uani 1 1 d . . .
H71 H -0.2450 0.1531 0.1484 0.062 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'
B B 0.0013 0.0007 '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'
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
N4 Pb1 N5 69.9(3) . . ?
N4 Pb1 N3 68.3(3) . . ?
N5 Pb1 N3 86.0(3) . . ?
N4 Pb1 N2 86.2(3) . . ?
N5 Pb1 N2 146.1(3) . . ?
N3 Pb1 N2 62.4(3) . . ?
N4 Pb1 N7 94.7(3) . . ?
N5 Pb1 N7 85.2(3) . . ?
N3 Pb1 N7 162.7(3) . . ?
N2 Pb1 N7 121.6(2) . . ?
N4 Pb1 N1 88.1(3) . . ?
N5 Pb1 N1 139.5(2) . . ?
N3 Pb1 N1 117.7(3) . . ?
N2 Pb1 N1 59.2(2) . . ?
N7 Pb1 N1 62.5(3) . . ?
C3 N1 C1 118.3(8) . . ?
C3 N1 Pb1 118.6(7) . . ?
C1 N1 Pb1 119.8(6) . . ?
C2 N2 C10 117.9(9) . . ?
C2 N2 Pb1 122.9(7) . . ?
C10 N2 Pb1 118.4(7) . . ?
N1 C1 C6 120.7(10) . . ?
N1 C1 C2 116.5(8) . . ?
C6 C1 C2 122.8(9) . . ?
N2 C2 C7 122.0(11) . . ?
N2 C2 C1 117.5(10) . . ?
C7 C2 C1 120.3(9) . . ?
N1 C3 C4 122.0(10) . . ?
N1 C3 C23 118.7(9) . . ?
C4 C3 C23 119.3(9) . . ?
C5 C4 C3 119.5(10) . . ?
C4 C5 C6 119.1(10) . . ?
C5 C6 C1 120.3(10) . . ?
C2 C7 C8 118.8(11) . . ?
C9 C8 C7 118.9(12) . . ?
C10 C9 C8 120.3(11) . . ?
C9 C10 N2 121.9(10) . . ?
C9 C10 C11 122.8(11) . . ?
N2 C10 C11 115.3(10) . . ?
N3 C11 C10 113.1(9) . . ?
C12 N3 C11 111.4(10) . . ?
C12 N3 Pb1 111.0(7) . . ?
C11 N3 Pb1 109.4(6) . . ?
N3 C12 C13 112.7(10) . . ?
N4 C13 C12 115.4(11) . . ?
C14 N4 C13 109.3(10) . . ?
C14 N4 C15 108.5(9) . . ?
C13 N4 C15 110.9(10) . . ?
C14 N4 Pb1 108.1(7) . . ?
C13 N4 Pb1 107.6(7) . . ?
C15 N4 Pb1 112.3(7) . . ?
C16 C15 N4 113.7(11) . . ?
N5 C16 C15 114.0(11) . . ?
C16 N5 C18 109.6(10) . . ?
C16 N5 C17 107.6(10) . . ?
C18 N5 C17 108.4(10) . . ?
C16 N5 Pb1 102.5(7) . . ?
C18 N5 Pb1 112.4(7) . . ?
C17 N5 Pb1 116.0(7) . . ?
N5 C18 C19 111.8(9) . . ?
N6 C19 C18 110.9(9) . . ?
C19 N6 C20 109.8(9) . . ?
C19 N6 C21 111.2(9) . . ?
C20 N6 C21 111.6(10) . . ?
N6 C21 C22 110.5(9) . . ?
N7 C22 C21 109.9(11) . . ?
C22 N7 C23 109.6(9) . . ?
C22 N7 Pb1 101.9(6) . . ?
C23 N7 Pb1 115.9(6) . . ?
N7 C23 C3 112.9(8) . . ?
C36 B1 C42 110.2(9) . . ?
C36 B1 C24 112.2(8) . . ?
C42 B1 C24 107.5(8) . . ?
C36 B1 C30 108.7(8) . . ?
C42 B1 C30 110.6(8) . . ?
C24 B1 C30 107.6(8) . . ?
C29 C24 C25 113.4(9) . . ?
C29 C24 B1 123.0(9) . . ?
C25 C24 B1 123.6(9) . . ?
C26 C25 C24 125.4(10) . . ?
C25 C26 C27 118.9(10) . . ?
C26 C27 C28 119.6(11) . . ?
C27 C28 C29 120.4(10) . . ?
C28 C29 C24 122.2(10) . . ?
C35 C30 C31 113.1(10) . . ?
C35 C30 B1 123.4(10) . . ?
C31 C30 B1 123.5(9) . . ?
C32 C31 C30 122.5(11) . . ?
C31 C32 C33 121.7(12) . . ?
C34 C33 C32 118.5(11) . . ?
C33 C34 C35 119.1(12) . . ?
C34 C35 C30 125.0(12) . . ?
C37 C36 C41 112.6(10) . . ?
C37 C36 B1 123.3(10) . . ?
C41 C36 B1 124.1(9) . . ?
C36 C37 C38 123.8(11) . . ?
C39 C38 C37 120.0(12) . . ?
C40 C39 C38 119.0(12) . . ?
C39 C40 C41 121.0(12) . . ?
C40 C41 C36 123.6(11) . . ?
C47 C42 C43 113.2(10) . . ?
C47 C42 B1 125.5(9) . . ?
C43 C42 B1 121.3(9) . . ?
C44 C43 C42 124.5(11) . . ?
C45 C44 C43 120.6(12) . . ?
C44 C45 C46 118.0(11) . . ?
C45 C46 C47 120.8(12) . . ?
C46 C47 C42 122.8(11) . . ?
C48 B2 C60 112.9(8) . . ?
C48 B2 C66 110.5(7) . . ?
C60 B2 C66 106.0(8) . . ?
C48 B2 C54 109.2(8) . . ?
C60 B2 C54 107.5(7) . . ?
C66 B2 C54 110.8(8) . . ?
C49 C48 C53 114.5(9) . . ?
C49 C48 B2 124.1(8) . . ?
C53 C48 B2 121.3(8) . . ?
C48 C49 C50 124.1(10) . . ?
C51 C50 C49 119.7(10) . . ?
C52 C51 C50 118.8(9) . . ?
C51 C52 C53 120.2(9) . . ?
C48 C53 C52 122.6(9) . . ?
C55 C54 C59 115.3(10) . . ?
C55 C54 B2 121.6(8) . . ?
C59 C54 B2 122.8(9) . . ?
C56 C55 C54 122.0(11) . . ?
C55 C56 C57 122.0(13) . . ?
C56 C57 C58 116.6(12) . . ?
C59 C58 C57 121.1(13) . . ?
C58 C59 C54 122.9(12) . . ?
C65 C60 C61 114.7(9) . . ?
C65 C60 B2 122.4(9) . . ?
C61 C60 B2 122.7(9) . . ?
C62 C61 C60 123.4(10) . . ?
C63 C62 C61 119.1(10) . . ?
C62 C63 C64 120.4(10) . . ?
C63 C64 C65 119.2(10) . . ?
C60 C65 C64 123.2(10) . . ?
C71 C66 C67 113.6(10) . . ?
C71 C66 B2 122.9(10) . . ?
C67 C66 B2 123.5(9) . . ?
C68 C67 C66 123.9(11) . . ?
C69 C68 C67 120.6(12) . . ?
C68 C69 C70 117.6(12) . . ?
C69 C70 C71 121.9(12) . . ?
C66 C71 C70 122.4(12) . . ?
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 N4 2.551(9) . ?
Pb1 N5 2.715(9) . ?
Pb1 N3 2.725(9) . ?
Pb1 N2 2.749(8) . ?
Pb1 N7 2.752(8) . ?
Pb1 N1 2.787(8) . ?
N1 C3 1.328(12) . ?
N1 C1 1.366(12) . ?
N2 C2 1.341(12) . ?
N2 C10 1.374(13) . ?
C1 C6 1.375(13) . ?
C1 C2 1.465(14) . ?
C2 C7 1.380(15) . ?
C3 C4 1.395(14) . ?
C3 C23 1.519(14) . ?
C4 C5 1.349(15) . ?
C5 C6 1.367(15) . ?
C7 C8 1.388(17) . ?
C8 C9 1.365(17) . ?
C9 C10 1.348(15) . ?
C10 C11 1.487(15) . ?
C11 N3 1.483(14) . ?
N3 C12 1.466(16) . ?
C12 C13 1.517(18) . ?
C13 N4 1.465(15) . ?
N4 C14 1.455(14) . ?
N4 C15 1.499(14) . ?
C15 C16 1.49(2) . ?
C16 N5 1.471(15) . ?
N5 C18 1.489(16) . ?
N5 C17 1.508(14) . ?
C18 C19 1.515(17) . ?
C19 N6 1.470(13) . ?
N6 C20 1.476(14) . ?
N6 C21 1.477(14) . ?
C21 C22 1.512(16) . ?
C22 N7 1.474(15) . ?
N7 C23 1.484(13) . ?
B1 C36 1.606(16) . ?
B1 C42 1.646(14) . ?
B1 C24 1.650(15) . ?
B1 C30 1.664(15) . ?
C24 C29 1.394(13) . ?
C24 C25 1.398(13) . ?
C25 C26 1.358(14) . ?
C26 C27 1.361(16) . ?
C27 C28 1.366(16) . ?
C28 C29 1.391(14) . ?
C30 C35 1.389(14) . ?
C30 C31 1.421(14) . ?
C31 C32 1.362(15) . ?
C32 C33 1.375(16) . ?
C33 C34 1.370(17) . ?
C34 C35 1.386(16) . ?
C36 C37 1.392(14) . ?
C36 C41 1.423(14) . ?
C37 C38 1.413(15) . ?
C38 C39 1.366(17) . ?
C39 C40 1.353(17) . ?
C40 C41 1.384(15) . ?
C42 C47 1.394(14) . ?
C42 C43 1.394(14) . ?
C43 C44 1.358(15) . ?
C44 C45 1.357(16) . ?
C45 C46 1.374(17) . ?
C46 C47 1.380(16) . ?
B2 C48 1.629(13) . ?
B2 C60 1.643(14) . ?
B2 C66 1.655(14) . ?
B2 C54 1.656(15) . ?
C48 C49 1.389(13) . ?
C48 C53 1.391(13) . ?
C49 C50 1.395(14) . ?
C50 C51 1.382(15) . ?
C51 C52 1.372(14) . ?
C52 C53 1.418(13) . ?
C54 C55 1.379(14) . ?
C54 C59 1.398(14) . ?
C55 C56 1.356(14) . ?
C56 C57 1.382(18) . ?
C57 C58 1.381(19) . ?
C58 C59 1.346(16) . ?
C60 C65 1.376(13) . ?
C60 C61 1.418(14) . ?
C61 C62 1.394(14) . ?
C62 C63 1.366(15) . ?
C63 C64 1.382(16) . ?
C64 C65 1.410(14) . ?
C66 C71 1.387(14) . ?
C66 C67 1.404(14) . ?
C67 C68 1.389(14) . ?
C68 C69 1.364(17) . ?
C69 C70 1.363(19) . ?
C70 C71 1.404(16) . ?
