#------------------------------------------------------------------------------
#$Date: 2021-08-26 10:27:42 +0300 (Thu, 26 Aug 2021) $
#$Revision: 268230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564401.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_1564401
loop_
_publ_author_name
'Hui, Yuan-Yuan'
'Bai, Chao'
'Hu, Huai-Ming'
'Lv, Bei'
'Wang, Xiaofang'
_publ_section_title
;
 The effects of the coordination orientation and steric hindrance of
 ligands on the structural diversity of Pb(II) coordination polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119751
_journal_paper_doi               10.1016/j.ica.2020.119751
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C54 H30 N6 O16 Pb3'
_chemical_formula_sum            'C54 H30 N6 O16 Pb3'
_chemical_formula_weight         1640.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                105.864(3)
_cell_angle_beta                 104.012(3)
_cell_angle_gamma                107.527(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3321(16)
_cell_length_b                   14.3089(18)
_cell_length_c                   17.111(3)
_cell_measurement_reflns_used    5180
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.36
_cell_volume                     2590.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12949
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.851
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.803
_exptl_absorpt_correction_T_max  0.279
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.962
_refine_diff_density_min         -2.704
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         9062
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7399
_reflns_number_total             9062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            compound2.cif
_cod_data_source_block           nw2102
_cod_database_code               1564401
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.36766(3) 0.65665(2) 1.01846(2) 0.02640(10) Uani 1 1 d . . . . .
Pb2 Pb 0.42370(3) 0.47882(2) 0.79124(2) 0.02773(10) Uani 1 1 d . . . . .
Pb3 Pb 0.24415(3) 0.16590(2) 0.77434(2) 0.02963(10) Uani 1 1 d . . . . .
N1 N 0.2017(6) 0.6732(5) 1.0775(4) 0.0282(16) Uani 1 1 d . . . . .
N2 N 0.2375(5) 0.4934(4) 1.0279(4) 0.0218(14) Uani 1 1 d . . . . .
N3 N 0.5315(7) 0.5427(7) 0.6837(5) 0.055(2) Uani 1 1 d . . . . .
N4 N 0.2900(6) 0.4554(5) 0.6454(4) 0.0279(15) Uani 1 1 d . . . . .
N5 N 0.0406(7) 0.0086(6) 0.6459(5) 0.046(2) Uani 1 1 d . . . . .
N6 N 0.2665(6) 0.0164(5) 0.6673(4) 0.0328(17) Uani 1 1 d . . . . .
O1 O 0.3870(5) 0.4923(4) 0.9389(4) 0.0329(14) Uani 1 1 d . . . . .
O2 O 0.3682(5) 0.3281(4) 0.9268(4) 0.0376(15) Uani 1 1 d . . . . .
O3 O -0.0623(6) -0.0984(5) 1.1602(4) 0.0479(17) Uani 1 1 d . . . . .
O4 O -0.2148(6) -0.0479(5) 1.1542(4) 0.0474(17) Uani 1 1 d . . . . .
O5 O 0.2166(5) 0.3749(4) 0.7576(4) 0.0315(13) Uani 1 1 d . . . . .
O6 O 0.0274(6) 0.2909(5) 0.6628(4) 0.0452(16) Uani 1 1 d . . . . .
O7 O -0.3403(6) 0.3582(5) 0.1653(4) 0.0401(15) Uani 1 1 d . . . . .
O8 O -0.1939(5) 0.3921(5) 0.1099(4) 0.0354(14) Uani 1 1 d . . . . .
O9 O 0.4414(6) 0.1575(5) 0.8204(4) 0.0434(16) Uani 1 1 d . . . . .
O10 O 0.5585(6) 0.0696(6) 0.8001(5) 0.068(3) Uani 1 1 d . . . . .
O11 O 0.5924(5) -0.3087(5) 0.2994(4) 0.0401(16) Uani 1 1 d . . . . .
O12 O 0.4055(6) -0.3793(6) 0.2009(4) 0.060(2) Uani 1 1 d . . . . .
C1 C 0.1834(8) 0.7632(7) 1.0980(6) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.2299 0.8190 1.0868 0.046 Uiso 1 1 calc R U . . .
C2 C 0.0992(8) 0.7769(7) 1.1349(6) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.0919 0.8417 1.1503 0.050 Uiso 1 1 calc R U . . .
C3 C 0.0250(8) 0.6934(7) 1.1492(5) 0.037(2) Uani 1 1 d . . . . .
H3 H -0.0338 0.7001 1.1730 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0424(8) 0.5990(6) 1.1263(5) 0.0290(19) Uani 1 1 d . . . . .
H4 H -0.0059 0.5411 1.1343 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1315(7) 0.5913(5) 1.0918(5) 0.0237(17) Uani 1 1 d . . . . .
C6 C 0.1561(7) 0.4935(6) 1.0679(5) 0.0229(17) Uani 1 1 d . . . . .
C7 C 0.1015(7) 0.4079(6) 1.0884(5) 0.0293(19) Uani 1 1 d . . . . .
H7 H 0.0475 0.4106 1.1177 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1270(8) 0.3187(7) 1.0653(5) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.2105(7) 0.3194(6) 1.0217(5) 0.0301(19) Uani 1 1 d . . . . .
H9 H 0.2303 0.2611 1.0049 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2616(6) 0.4058(6) 1.0044(5) 0.0211(16) Uani 1 1 d . . . . .
C11 C 0.3460(7) 0.4086(6) 0.9533(5) 0.0256(18) Uani 1 1 d . . . . .
C12 C 0.0656(8) 0.2255(6) 1.0856(6) 0.032(2) Uani 1 1 d . . . . .
C13 C -0.0464(8) 0.2087(7) 1.0958(6) 0.039(2) Uani 1 1 d . . . . .
H13 H -0.0839 0.2548 1.0885 0.047 Uiso 1 1 calc R U . . .
C14 C -0.1023(8) 0.1253(7) 1.1163(6) 0.041(2) Uani 1 1 d . . . . .
H14 H -0.1767 0.1158 1.1235 0.050 Uiso 1 1 calc R U . . .
C15 C -0.0479(8) 0.0542(7) 1.1265(6) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.0617(8) 0.0697(7) 1.1158(6) 0.040(2) Uani 1 1 d . . . . .
H16 H 0.0973 0.0219 1.1209 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1198(9) 0.1549(7) 1.0977(7) 0.046(2) Uani 1 1 d . . . . .
H17 H 0.1961 0.1659 1.0934 0.055 Uiso 1 1 calc R U . . .
C18 C -0.1123(8) -0.0385(7) 1.1477(6) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.6521(10) 0.5920(10) 0.7091(7) 0.068(3) Uani 1 1 d . . . . .
H19 H 0.7000 0.5791 0.7526 0.082 Uiso 1 1 calc R U . . .
C20 C 0.7103(11) 0.6599(9) 0.6759(8) 0.066(3) Uani 1 1 d . . . . .
H20 H 0.7946 0.6929 0.6968 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6400(12) 0.6780(10) 0.6106(9) 0.079(4) Uani 1 1 d . . . . .
H21 H 0.6767 0.7262 0.5883 0.095 Uiso 1 1 calc R U . . .
C22 C 0.5131(10) 0.6238(9) 0.5775(8) 0.062(3) Uani 1 1 d . . . . .
H22 H 0.4641 0.6315 0.5310 0.075 Uiso 1 1 calc R U . . .
C23 C 0.4639(9) 0.5574(7) 0.6181(6) 0.041(2) Uani 1 1 d . . . . .
C24 C 0.3286(8) 0.4990(7) 0.5906(5) 0.034(2) Uani 1 1 d . . . . .
C25 C 0.2470(9) 0.4845(7) 0.5132(6) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.2754 0.5131 0.4758 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1227(8) 0.4280(7) 0.4894(5) 0.034(2) Uani 1 1 d . . . . .
C27 C 0.0866(8) 0.3858(6) 0.5471(5) 0.032(2) Uani 1 1 d . . . . .
H27 H 0.0047 0.3467 0.5344 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1718(7) 0.4016(6) 0.6234(5) 0.0263(18) Uani 1 1 d . . . . .
C29 C 0.1353(7) 0.3522(6) 0.6872(5) 0.0242(17) Uani 1 1 d . . . . .
C30 C 0.0322(8) 0.4137(7) 0.4058(5) 0.035(2) Uani 1 1 d . . . . .
C31 C 0.0629(8) 0.4720(7) 0.3573(6) 0.038(2) Uani 1 1 d . . . . .
H31 H 0.1424 0.5208 0.3757 0.045 Uiso 1 1 calc R U . . .
C32 C -0.0215(8) 0.4599(7) 0.2812(5) 0.037(2) Uani 1 1 d . . . . .
H32 H 0.0025 0.5008 0.2497 0.044 Uiso 1 1 calc R U . . .
C33 C -0.1401(8) 0.3886(7) 0.2513(5) 0.033(2) Uani 1 1 d . . . . .
C34 C -0.1731(9) 0.3292(8) 0.3003(6) 0.051(3) Uani 1 1 d . . . . .
H34 H -0.2534 0.2827 0.2829 0.061 Uiso 1 1 calc R U . . .
C35 C -0.0894(9) 0.3382(8) 0.3734(6) 0.054(3) Uani 1 1 d . . . . .
H35 H -0.1124 0.2940 0.4027 0.065 Uiso 1 1 calc R U . . .
C36 C -0.2327(8) 0.3788(6) 0.1697(5) 0.0295(19) Uani 1 1 d . . . . .
C37 C -0.0691(9) 0.0042(8) 0.6405(7) 0.052(3) Uani 1 1 d . . . . .
H37 H -0.0772 0.0511 0.6863 0.063 Uiso 1 1 calc R U . . .
C38 C -0.1735(9) -0.0666(8) 0.5703(7) 0.055(3) Uani 1 1 d . . . . .
H38 H -0.2498 -0.0689 0.5698 0.067 Uiso 1 1 calc R U . . .
C39 C -0.1604(8) -0.1332(8) 0.5015(7) 0.046(3) Uani 1 1 d . . . . .
H39 H -0.2278 -0.1810 0.4528 0.055 Uiso 1 1 calc R U . . .
C40 C -0.0441(8) -0.1277(7) 0.5062(6) 0.039(2) Uani 1 1 d . . . . .
H40 H -0.0327 -0.1711 0.4601 0.047 Uiso 1 1 calc R U . . .
C41 C 0.0541(7) -0.0570(6) 0.5801(5) 0.0284(18) Uani 1 1 d . . . . .
C42 C 0.1795(8) -0.0507(6) 0.5896(5) 0.0302(19) Uani 1 1 d . . . . .
C43 C 0.2088(8) -0.1111(7) 0.5258(5) 0.033(2) Uani 1 1 d . . . . .
H43 H 0.1479 -0.1588 0.4734 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3287(7) -0.1007(6) 0.5398(6) 0.033(2) Uani 1 1 d . . . . .
C45 C 0.4116(8) -0.0388(7) 0.6197(6) 0.041(2) Uani 1 1 d . . . . .
H45 H 0.4912 -0.0343 0.6328 0.049 Uiso 1 1 calc R U . . .
C46 C 0.3773(7) 0.0195(7) 0.6840(6) 0.036(2) Uani 1 1 d . . . . .
C47 C 0.4669(8) 0.0868(7) 0.7753(6) 0.041(2) Uani 1 1 d . . . . .
C48 C 0.3640(8) -0.1606(6) 0.4700(5) 0.033(2) Uani 1 1 d . . . . .
C49 C 0.2968(11) -0.2012(11) 0.3868(7) 0.090(5) Uani 1 1 d . U . . .
H49 H 0.2207 -0.1981 0.3710 0.108 Uiso 1 1 calc R U . . .
C50 C 0.3341(10) -0.2492(11) 0.3202(7) 0.086(5) Uani 1 1 d . . . . .
H50 H 0.2881 -0.2700 0.2620 0.103 Uiso 1 1 calc R U . . .
C51 C 0.4403(8) -0.2641(7) 0.3441(5) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.5056(9) -0.2258(9) 0.4277(6) 0.060(3) Uani 1 1 d . . . . .
H52 H 0.5786 -0.2340 0.4444 0.072 Uiso 1 1 calc R U . . .
C53 C 0.4704(10) -0.1741(10) 0.4914(7) 0.074(4) Uani 1 1 d . . . . .
H53 H 0.5199 -0.1483 0.5494 0.089 Uiso 1 1 calc R U . . .
C54 C 0.4787(8) -0.3217(7) 0.2755(6) 0.039(2) Uani 1 1 d . . . . .
O13 O 0.6125(8) 0.1197(7) 0.9808(5) 0.077(2) Uani 1 1 d . . . . .
O14 O 0.6111(9) 0.9267(8) 0.9989(6) 0.097(3) Uani 1 1 d . . . . .
O15 O 0.6481(15) 0.9153(12) 0.7322(8) 0.175(7) Uani 1 1 d . . . . .
O16 O 0.4403(11) 0.2205(10) 0.1674(10) 0.151(5) 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'
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
O8 Pb1 N2 83.0(2) 2_566 .
O8 Pb1 O1 86.17(19) 2_566 .
N2 Pb1 O1 64.86(19) . .
O8 Pb1 N1 75.9(2) 2_566 .
N2 Pb1 N1 64.8(2) . .
O1 Pb1 N1 128.0(2) . .
O5 Pb2 O11 79.36(19) . 2_656
O5 Pb2 N4 67.1(2) . .
O11 Pb2 N4 78.2(2) 2_656 .
O5 Pb2 O1 72.10(18) . .
O11 Pb2 O1 117.0(2) 2_656 .
N4 Pb2 O1 132.59(19) . .
O5 Pb2 N3 128.0(2) . .
O11 Pb2 N3 81.5(3) 2_656 .
N4 Pb2 N3 61.9(2) . .
O1 Pb2 N3 156.7(2) . .
O4 Pb3 O9 77.1(2) 2_557 .
O4 Pb3 N6 82.2(2) 2_557 .
O9 Pb3 N6 66.1(2) . .
O4 Pb3 O2 90.4(2) 2_557 .
O9 Pb3 O2 75.57(17) . .
N6 Pb3 O2 141.70(19) . .
O4 Pb3 N5 82.9(3) 2_557 .
O9 Pb3 N5 125.5(2) . .
N6 Pb3 N5 61.2(2) . .
O2 Pb3 N5 155.09(19) . .
C1 N1 C5 118.2(7) . .
C1 N1 Pb1 121.7(6) . .
C5 N1 Pb1 120.1(5) . .
C6 N2 C10 118.5(7) . .
C6 N2 Pb1 121.8(5) . .
C10 N2 Pb1 118.9(5) . .
C23 N3 C19 117.1(10) . .
C23 N3 Pb2 117.5(6) . .
C19 N3 Pb2 121.6(7) . .
C28 N4 C24 118.3(7) . .
C28 N4 Pb2 116.5(5) . .
C24 N4 Pb2 125.0(5) . .
C37 N5 C41 118.9(8) . .
C37 N5 Pb3 122.2(6) . .
C41 N5 Pb3 118.2(5) . .
C46 N6 C42 119.5(7) . .
C46 N6 Pb3 115.0(5) . .
C42 N6 Pb3 124.3(5) . .
C11 O1 Pb1 120.9(5) . .
C11 O1 Pb2 119.3(5) . .
Pb1 O1 Pb2 116.6(2) . .
C11 O2 Pb3 126.5(5) . .
C18 O4 Pb3 102.6(5) . 2_557
C29 O5 Pb2 122.9(5) . .
C36 O8 Pb1 108.1(5) . 2_566
C47 O9 Pb3 121.9(5) . .
C54 O11 Pb2 100.4(5) . 2_656
N1 C1 C2 123.1(9) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 119.7(8) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 117.2(8) . .
C2 C3 H3 121.4 . .
C4 C3 H3 121.4 . .
C5 C4 C3 120.3(8) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 121.5(7) . .
N1 C5 C6 115.8(7) . .
C4 C5 C6 122.7(7) . .
N2 C6 C7 121.2(7) . .
N2 C6 C5 116.6(7) . .
C7 C6 C5 122.1(7) . .
C8 C7 C6 120.4(8) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 117.3(8) . .
C7 C8 C12 120.2(8) . .
C9 C8 C12 122.4(7) . .
C10 C9 C8 119.4(7) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
N2 C10 C9 123.1(7) . .
N2 C10 C11 115.2(7) . .
C9 C10 C11 121.7(7) . .
O2 C11 O1 124.9(8) . .
O2 C11 C10 118.2(8) . .
O1 C11 C10 116.9(6) . .
C13 C12 C17 117.9(8) . .
C13 C12 C8 120.3(8) . .
C17 C12 C8 121.7(8) . .
C14 C13 C12 121.0(8) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 120.4(9) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 119.0(9) . .
C16 C15 C18 121.6(8) . .
C14 C15 C18 119.4(8) . .
C15 C16 C17 121.0(8) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C16 C17 C12 120.8(9) . .
C16 C17 H17 119.6 . .
C12 C17 H17 119.6 . .
O3 C18 O4 123.4(9) . .
O3 C18 C15 119.4(8) . .
O4 C18 C15 117.1(8) . .
N3 C19 C20 124.8(12) . .
N3 C19 H19 117.6 . .
C20 C19 H19 117.6 . .
C19 C20 C21 117.8(11) . .
C19 C20 H20 121.1 . .
C21 C20 H20 121.1 . .
C20 C21 C22 120.1(12) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 116.6(11) . .
C23 C22 H22 121.7 . .
C21 C22 H22 121.7 . .
N3 C23 C22 123.4(10) . .
N3 C23 C24 115.3(8) . .
C22 C23 C24 121.3(9) . .
N4 C24 C25 120.5(8) . .
N4 C24 C23 116.1(7) . .
C25 C24 C23 123.3(8) . .
C24 C25 C26 121.6(9) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C27 C26 C25 116.3(8) . .
C27 C26 C30 121.6(8) . .
C25 C26 C30 122.1(9) . .
C28 C27 C26 119.9(8) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
N4 C28 C27 123.3(8) . .
N4 C28 C29 115.4(7) . .
C27 C28 C29 121.2(7) . .
O6 C29 O5 125.8(8) . .
O6 C29 C28 116.4(7) . .
O5 C29 C28 117.7(7) . .
C31 C30 C35 116.9(8) . .
C31 C30 C26 121.8(8) . .
C35 C30 C26 121.3(9) . .
C30 C31 C32 121.5(8) . .
C30 C31 H31 119.2 . .
C32 C31 H31 119.2 . .
C33 C32 C31 121.3(9) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C32 C33 C34 117.8(8) . .
C32 C33 C36 120.9(8) . .
C34 C33 C36 121.2(8) . .
C35 C34 C33 121.0(9) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C34 C35 C30 121.3(10) . .
C34 C35 H35 119.4 . .
C30 C35 H35 119.4 . .
O7 C36 O8 124.5(8) . .
O7 C36 C33 119.1(8) . .
O8 C36 C33 116.4(8) . .
N5 C37 C38 123.7(9) . .
N5 C37 H37 118.2 . .
C38 C37 H37 118.2 . .
C39 C38 C37 117.9(9) . .
C39 C38 H38 121.1 . .
C37 C38 H38 121.1 . .
C38 C39 C40 118.8(9) . .
C38 C39 H39 120.6 . .
C40 C39 H39 120.6 . .
C41 C40 C39 119.2(8) . .
C41 C40 H40 120.4 . .
C39 C40 H40 120.4 . .
N5 C41 C40 121.6(8) . .
N5 C41 C42 117.2(7) . .
C40 C41 C42 121.2(7) . .
N6 C42 C43 120.4(8) . .
N6 C42 C41 115.6(7) . .
C43 C42 C41 124.0(7) . .
C42 C43 C44 120.5(8) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C45 C44 C43 117.6(8) . .
C45 C44 C48 120.7(8) . .
C43 C44 C48 121.6(7) . .
C44 C45 C46 119.9(8) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
N6 C46 C45 121.6(8) . .
N6 C46 C47 117.0(7) . .
C45 C46 C47 121.4(8) . .
O10 C47 O9 124.9(8) . .
O10 C47 C46 118.3(8) . .
O9 C47 C46 116.8(8) . .
C49 C48 C53 116.7(9) . .
C49 C48 C44 123.2(8) . .
C53 C48 C44 120.1(8) . .
C48 C49 C50 123.6(10) . .
C48 C49 H49 118.2 . .
C50 C49 H49 118.2 . .
C51 C50 C49 117.9(10) . .
C51 C50 H50 121.0 . .
C49 C50 H50 121.0 . .
C52 C51 C50 117.9(8) . .
C52 C51 C54 122.4(8) . .
C50 C51 C54 119.7(8) . .
C51 C52 C53 123.0(9) . .
C51 C52 H52 118.5 . .
C53 C52 H52 118.5 . .
C48 C53 C52 120.6(10) . .
C48 C53 H53 119.7 . .
C52 C53 H53 119.7 . .
O12 C54 O11 122.3(8) . .
O12 C54 C51 121.7(8) . .
O11 C54 C51 116.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O8 2.426(6) 2_566
Pb1 N2 2.477(6) .
Pb1 O1 2.487(5) .
Pb1 N1 2.535(6) .
Pb2 O5 2.366(6) .
Pb2 O11 2.422(6) 2_656
Pb2 N4 2.505(7) .
Pb2 O1 2.639(6) .
Pb2 N3 2.713(9) .
Pb3 O4 2.336(7) 2_557
Pb3 O9 2.419(6) .
Pb3 N6 2.542(6) .
Pb3 O2 2.674(6) .
Pb3 N5 2.724(7) .
N1 C1 1.341(10) .
N1 C5 1.354(10) .
N2 C6 1.345(9) .
N2 C10 1.351(9) .
N3 C23 1.335(12) .
N3 C19 1.337(13) .
N4 C28 1.326(10) .
N4 C24 1.361(11) .
N5 C37 1.313(11) .
N5 C41 1.336(10) .
N6 C46 1.311(10) .
N6 C42 1.354(10) .
O1 C11 1.268(10) .
O2 C11 1.255(9) .
O3 C18 1.233(10) .
O4 C18 1.266(10) .
O4 Pb3 2.336(7) 2_557
O5 C29 1.252(9) .
O6 C29 1.242(9) .
O7 C36 1.248(10) .
O8 C36 1.265(10) .
O8 Pb1 2.426(6) 2_566
O9 C47 1.265(10) .
O10 C47 1.228(10) .
O11 C54 1.300(10) .
O11 Pb2 2.422(5) 2_656
O12 C54 1.242(10) .
C1 C2 1.373(12) .
C1 H1 0.9300 .
C2 C3 1.391(14) .
C2 H2 0.9300 .
C3 C4 1.396(11) .
C3 H3 0.9300 .
C4 C5 1.385(11) .
C4 H4 0.9300 .
C5 C6 1.489(10) .
C6 C7 1.387(11) .
C7 C8 1.382(11) .
C7 H7 0.9300 .
C8 C9 1.411(12) .
C8 C12 1.498(12) .
C9 C10 1.354(12) .
C9 H9 0.9300 .
C10 C11 1.512(11) .
C12 C13 1.391(12) .
C12 C17 1.402(12) .
C13 C14 1.368(13) .
C13 H13 0.9300 .
C14 C15 1.403(12) .
C14 H14 0.9300 .
C15 C16 1.367(12) .
C15 C18 1.512(13) .
C16 C17 1.372(13) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C19 C20 1.363(16) .
C19 H19 0.9300 .
C20 C21 1.375(18) .
C20 H20 0.9300 .
C21 C22 1.404(16) .
C21 H21 0.9300 .
C22 C23 1.403(14) .
C22 H22 0.9300 .
C23 C24 1.507(12) .
C24 C25 1.375(12) .
C25 C26 1.393(12) .
C25 H25 0.9300 .
C26 C27 1.385(12) .
C26 C30 1.504(12) .
C27 C28 1.374(11) .
C27 H27 0.9300 .
C28 C29 1.537(11) .
C30 C31 1.367(12) .
C30 C35 1.421(13) .
C31 C32 1.386(12) .
C31 H31 0.9300 .
C32 C33 1.377(12) .
C32 H32 0.9300 .
C33 C34 1.393(13) .
C33 C36 1.516(12) .
C34 C35 1.361(13) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C37 C38 1.388(13) .
C37 H37 0.9300 .
C38 C39 1.376(13) .
C38 H38 0.9300 .
C39 C40 1.394(12) .
C39 H39 0.9300 .
C40 C41 1.382(12) .
C40 H40 0.9300 .
C41 C42 1.487(12) .
C42 C43 1.389(11) .
C43 C44 1.394(11) .
C43 H43 0.9300 .
C44 C45 1.348(12) .
C44 C48 1.506(11) .
C45 C46 1.422(11) .
C45 H45 0.9300 .
C46 C47 1.513(11) .
C48 C49 1.319(13) .
C48 C53 1.361(13) .
C49 C50 1.413(14) .
C49 H49 0.9300 .
C50 C51 1.373(13) .
C50 H50 0.9300 .
C51 C52 1.320(12) .
C51 C54 1.503(11) .
C52 C53 1.380(13) .
C52 H52 0.9300 .
C53 H53 0.9300 .
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
C5 N1 C1 C2 1.8(13) . . . .
Pb1 N1 C1 C2 -176.0(7) . . . .
N1 C1 C2 C3 -2.6(14) . . . .
C1 C2 C3 C4 1.3(13) . . . .
C2 C3 C4 C5 0.7(12) . . . .
C1 N1 C5 C4 0.3(11) . . . .
Pb1 N1 C5 C4 178.1(6) . . . .
C1 N1 C5 C6 -179.9(7) . . . .
Pb1 N1 C5 C6 -2.0(9) . . . .
C3 C4 C5 N1 -1.5(12) . . . .
C3 C4 C5 C6 178.7(7) . . . .
C10 N2 C6 C7 2.8(11) . . . .
Pb1 N2 C6 C7 -166.9(6) . . . .
C10 N2 C6 C5 -179.4(6) . . . .
Pb1 N2 C6 C5 11.0(9) . . . .
N1 C5 C6 N2 -5.6(10) . . . .
C4 C5 C6 N2 174.3(7) . . . .
N1 C5 C6 C7 172.2(7) . . . .
C4 C5 C6 C7 -7.9(12) . . . .
N2 C6 C7 C8 -2.1(12) . . . .
C5 C6 C7 C8 -179.8(7) . . . .
C6 C7 C8 C9 0.6(12) . . . .
C6 C7 C8 C12 -178.5(7) . . . .
C7 C8 C9 C10 0.0(12) . . . .
C12 C8 C9 C10 179.2(7) . . . .
C6 N2 C10 C9 -2.2(11) . . . .
Pb1 N2 C10 C9 167.8(6) . . . .
C6 N2 C10 C11 175.1(6) . . . .
Pb1 N2 C10 C11 -14.9(8) . . . .
C8 C9 C10 N2 0.8(12) . . . .
C8 C9 C10 C11 -176.4(7) . . . .
Pb3 O2 C11 O1 -88.1(9) . . . .
Pb3 O2 C11 C10 90.3(8) . . . .
Pb1 O1 C11 O2 -168.2(6) . . . .
Pb2 O1 C11 O2 32.8(10) . . . .
Pb1 O1 C11 C10 13.4(9) . . . .
Pb2 O1 C11 C10 -145.6(5) . . . .
N2 C10 C11 O2 -177.4(7) . . . .
C9 C10 C11 O2 -0.1(11) . . . .
N2 C10 C11 O1 1.1(10) . . . .
C9 C10 C11 O1 178.5(7) . . . .
C7 C8 C12 C13 24.8(12) . . . .
C9 C8 C12 C13 -154.3(8) . . . .
C7 C8 C12 C17 -153.1(9) . . . .
C9 C8 C12 C17 27.8(13) . . . .
C17 C12 C13 C14 -0.5(14) . . . .
C8 C12 C13 C14 -178.5(9) . . . .
C12 C13 C14 C15 -0.8(15) . . . .
C13 C14 C15 C16 0.2(14) . . . .
C13 C14 C15 C18 -179.0(9) . . . .
C14 C15 C16 C17 1.7(14) . . . .
C18 C15 C16 C17 -179.1(9) . . . .
C15 C16 C17 C12 -3.0(15) . . . .
C13 C12 C17 C16 2.4(14) . . . .
C8 C12 C17 C16 -179.7(9) . . . .
Pb3 O4 C18 O3 13.9(10) 2_557 . . .
Pb3 O4 C18 C15 -163.9(6) 2_557 . . .
C16 C15 C18 O3 3.9(13) . . . .
C14 C15 C18 O3 -176.9(8) . . . .
C16 C15 C18 O4 -178.3(8) . . . .
C14 C15 C18 O4 0.9(12) . . . .
C23 N3 C19 C20 3.4(17) . . . .
Pb2 N3 C19 C20 -154.0(10) . . . .
N3 C19 C20 C21 -1.0(19) . . . .
C19 C20 C21 C22 -2.8(19) . . . .
C20 C21 C22 C23 3.9(18) . . . .
C19 N3 C23 C22 -2.1(15) . . . .
Pb2 N3 C23 C22 156.3(8) . . . .
C19 N3 C23 C24 179.0(9) . . . .
Pb2 N3 C23 C24 -22.6(10) . . . .
C21 C22 C23 N3 -1.5(17) . . . .
C21 C22 C23 C24 177.3(9) . . . .
C28 N4 C24 C25 -2.0(11) . . . .
Pb2 N4 C24 C25 -177.6(6) . . . .
C28 N4 C24 C23 -178.9(7) . . . .
Pb2 N4 C24 C23 5.6(10) . . . .
N3 C23 C24 N4 12.3(11) . . . .
C22 C23 C24 N4 -166.6(9) . . . .
N3 C23 C24 C25 -164.4(9) . . . .
C22 C23 C24 C25 16.7(14) . . . .
N4 C24 C25 C26 2.0(13) . . . .
C23 C24 C25 C26 178.6(8) . . . .
C24 C25 C26 C27 -1.2(12) . . . .
C24 C25 C26 C30 178.6(8) . . . .
C25 C26 C27 C28 0.6(11) . . . .
C30 C26 C27 C28 -179.2(7) . . . .
C24 N4 C28 C27 1.4(11) . . . .
Pb2 N4 C28 C27 177.3(6) . . . .
C24 N4 C28 C29 178.4(6) . . . .
Pb2 N4 C28 C29 -5.7(8) . . . .
C26 C27 C28 N4 -0.7(12) . . . .
C26 C27 C28 C29 -177.6(7) . . . .
Pb2 O5 C29 O6 173.4(6) . . . .
Pb2 O5 C29 C28 -4.7(9) . . . .
N4 C28 C29 O6 -171.4(7) . . . .
C27 C28 C29 O6 5.7(10) . . . .
N4 C28 C29 O5 6.9(10) . . . .
C27 C28 C29 O5 -176.0(7) . . . .
C27 C26 C30 C31 166.5(8) . . . .
C25 C26 C30 C31 -13.3(13) . . . .
C27 C26 C30 C35 -13.9(13) . . . .
C25 C26 C30 C35 166.3(9) . . . .
C35 C30 C31 C32 1.7(13) . . . .
C26 C30 C31 C32 -178.7(8) . . . .
C30 C31 C32 C33 0.0(13) . . . .
C31 C32 C33 C34 0.4(13) . . . .
C31 C32 C33 C36 177.8(8) . . . .
C32 C33 C34 C35 -2.8(15) . . . .
C36 C33 C34 C35 179.9(9) . . . .
C33 C34 C35 C30 4.6(17) . . . .
C31 C30 C35 C34 -4.0(15) . . . .
C26 C30 C35 C34 176.4(9) . . . .
Pb1 O8 C36 O7 -8.9(9) 2_566 . . .
Pb1 O8 C36 C33 170.8(5) 2_566 . . .
C32 C33 C36 O7 -145.4(8) . . . .
C34 C33 C36 O7 31.9(12) . . . .
C32 C33 C36 O8 34.8(11) . . . .
C34 C33 C36 O8 -147.8(9) . . . .
C41 N5 C37 C38 1.1(17) . . . .
Pb3 N5 C37 C38 171.5(9) . . . .
N5 C37 C38 C39 -2.3(18) . . . .
C37 C38 C39 C40 1.1(16) . . . .
C38 C39 C40 C41 1.0(15) . . . .
C37 N5 C41 C40 1.2(14) . . . .
Pb3 N5 C41 C40 -169.6(7) . . . .
C37 N5 C41 C42 -178.9(9) . . . .
Pb3 N5 C41 C42 10.3(10) . . . .
C39 C40 C41 N5 -2.2(14) . . . .
C39 C40 C41 C42 177.8(9) . . . .
C46 N6 C42 C43 -4.1(13) . . . .
Pb3 N6 C42 C43 162.9(6) . . . .
C46 N6 C42 C41 173.7(8) . . . .
Pb3 N6 C42 C41 -19.3(10) . . . .
N5 C41 C42 N6 4.5(12) . . . .
C40 C41 C42 N6 -175.6(8) . . . .
N5 C41 C42 C43 -177.8(9) . . . .
C40 C41 C42 C43 2.1(14) . . . .
N6 C42 C43 C44 -2.2(13) . . . .
C41 C42 C43 C44 -179.9(9) . . . .
C42 C43 C44 C45 6.7(14) . . . .
C42 C43 C44 C48 -176.5(8) . . . .
C43 C44 C45 C46 -5.0(14) . . . .
C48 C44 C45 C46 178.2(9) . . . .
C42 N6 C46 C45 5.9(14) . . . .
Pb3 N6 C46 C45 -162.3(7) . . . .
C42 N6 C46 C47 -173.2(8) . . . .
Pb3 N6 C46 C47 18.6(11) . . . .
C44 C45 C46 N6 -1.2(15) . . . .
C44 C45 C46 C47 177.8(9) . . . .
Pb3 O9 C47 O10 -169.8(9) . . . .
Pb3 O9 C47 C46 10.7(11) . . . .
N6 C46 C47 O10 160.3(10) . . . .
C45 C46 C47 O10 -18.8(15) . . . .
N6 C46 C47 O9 -20.1(13) . . . .
C45 C46 C47 O9 160.8(9) . . . .
C45 C44 C48 C49 -163.2(12) . . . .
C43 C44 C48 C49 20.0(16) . . . .
C45 C44 C48 C53 16.0(15) . . . .
C43 C44 C48 C53 -160.7(11) . . . .
C53 C48 C49 C50 -5(2) . . . .
C44 C48 C49 C50 174.1(13) . . . .
C48 C49 C50 C51 7(2) . . . .
C49 C50 C51 C52 -5(2) . . . .
C49 C50 C51 C54 175.6(12) . . . .
C50 C51 C52 C53 1.5(19) . . . .
C54 C51 C52 C53 -179.0(12) . . . .
C49 C48 C53 C52 2(2) . . . .
C44 C48 C53 C52 -177.8(11) . . . .
C51 C52 C53 C48 0(2) . . . .
Pb2 O11 C54 O12 -31.0(11) 2_656 . . .
Pb2 O11 C54 C51 148.2(7) 2_656 . . .
C52 C51 C54 O12 161.9(11) . . . .
C50 C51 C54 O12 -18.6(16) . . . .
C52 C51 C54 O11 -17.3(15) . . . .
C50 C51 C54 O11 162.2(11) . . . .
