#------------------------------------------------------------------------------
#$Date: 2020-12-06 16:30:57 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060067.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_7060067
loop_
_publ_author_name
'Chen, Niannian'
'Gao, Yan'
'Tian, Yiming'
'Wu, Bing'
'Jia, Dingxian'
'Zhao, Shengxian'
_publ_section_title
;
 One-dimensional polymeric iodoplumbate hybrids with lanthanide complex
 cations: syntheses, crystal structures, and photoelectric and
 photocatalytic properties
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19166
_journal_page_last               19173
_journal_paper_doi               10.1039/D0NJ04549G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C24 H56 I9 La N8 O8 Pb3'
_chemical_formula_sum            'C24 H56 I9 La N8 O8 Pb3'
_chemical_formula_weight         2487.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-11 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.497(4)
_cell_length_b                   17.505(4)
_cell_length_c                   17.664(4)
_cell_measurement_reflns_used    14288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.1406
_cell_volume                     5975(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26521
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.141
_exptl_absorpt_coefficient_mu    13.818
_exptl_absorpt_correction_T_max  0.2479
_exptl_absorpt_correction_T_min  0.0724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       0.00085(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         10838
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0332P)²+35.2025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7277
_reflns_number_total             10838
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04549g2.cif
_cod_data_source_block           30a-m14
_cod_depositor_comments
'Adding full bibliography for 7060067--7060069.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060067
_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.
;
_shelx_estimated_absorpt_t_min   0.072
_shelx_estimated_absorpt_t_max   0.248
loop_
_space_group_symop_operation_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_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 0.16391(5) 0.86355(4) 0.26495(4) 0.0502(3) Uani 1 1 d . . . . .
Pb2 Pb 0.33609(5) 0.86690(4) 0.14488(4) 0.0508(3) Uani 1 1 d . . . . .
Pb3 Pb 0.24772(5) 0.76093(4) -0.04942(4) 0.0485(3) Uani 1 1 d . . . . .
I1 I 0.16289(9) 0.79430(8) 0.09078(8) 0.0581(4) Uani 1 1 d . . . . .
I2 I 0.25330(10) 1.00614(9) 0.21075(9) 0.0763(5) Uani 1 1 d . . . . .
I3 I 0.02876(10) 0.95114(11) 0.23803(12) 0.0929(6) Uani 1 1 d . . . . .
I4 I 0.19396(9) 0.91304(8) 0.43757(8) 0.0597(4) Uani 1 1 d . . . . .
I5 I 0.11599(9) 0.69960(9) 0.32973(9) 0.0715(5) Uani 1 1 d . . . . .
I6 I 0.38303(9) 0.71033(9) 0.06757(9) 0.0675(5) Uani 1 1 d . . . . .
I7 I 0.31475(9) 0.93263(8) -0.02593(8) 0.0642(5) Uani 1 1 d . . . . .
I8 I 0.47665(10) 0.93372(11) 0.19922(11) 0.0937(6) Uani 1 1 d . . . . .
I9 I 0.32670(8) 0.72048(7) -0.19309(8) 0.0558(4) Uani 1 1 d . . . . .
La1 La 0.23972(7) 0.19464(6) 0.55370(7) 0.0460(3) Uani 1 1 d . . . . .
O1 O 0.1969(10) 0.1804(9) 0.6810(9) 0.090(4) Uani 1 1 d D . . . .
O2 O 0.2748(9) 0.0678(8) 0.6054(9) 0.084(4) Uani 1 1 d D . . . .
O3 O 0.3085(11) 0.1336(9) 0.4648(10) 0.107(7) Uani 1 1 d D . . . .
O4 O 0.1791(13) 0.2322(12) 0.4242(11) 0.137(6) Uani 1 1 d D . . . .
O5 O 0.3060(8) 0.3072(8) 0.5147(9) 0.073(5) Uani 1 1 d D . . . .
O6 O 0.1653(8) 0.3042(8) 0.5714(9) 0.076(5) Uani 1 1 d . . . . .
O7 O 0.1350(8) 0.1143(7) 0.5214(10) 0.068(5) Uani 1 1 d . . . . .
O8 O 0.3452(11) 0.2147(12) 0.6472(11) 0.122(8) Uani 1 1 d D . . . .
N1 N 0.2009(12) 0.1053(12) 0.7837(11) 0.090(4) Uani 1 1 d D . . . .
N2 N 0.2881(11) -0.0356(9) 0.6829(11) 0.084(4) Uani 1 1 d D . . . .
N3 N 0.3820(12) 0.0399(12) 0.4428(14) 0.112(6) Uani 1 1 d D . . . .
N4 N 0.1142(16) 0.2045(15) 0.3125(14) 0.137(6) Uani 1 1 d D . . . .
N5 N 0.4136(10) 0.3470(10) 0.5010(11) 0.076(5) Uani 1 1 d D . . . .
N6 N 0.1101(12) 0.4147(11) 0.5348(11) 0.076(4) Uani 1 1 d . . . . .
N7 N 0.0206(11) 0.1130(9) 0.4810(12) 0.060(5) Uani 1 1 d . . . . .
N8 N 0.4226(13) 0.2826(12) 0.7086(14) 0.116(10) Uani 1 1 d D . . . .
C1 C 0.1727(14) 0.1316(13) 0.7209(12) 0.090(4) Uani 1 1 d D . . . .
H1 H 0.1291 0.1125 0.7025 0.108 Uiso 1 1 calc R U . . .
C2 C 0.2695(13) 0.1323(14) 0.8158(13) 0.090(4) Uani 1 1 d D . . . .
H2A H 0.3040 0.0981 0.8014 0.135 Uiso 1 1 calc R U . . .
H2B H 0.2726 0.1342 0.8704 0.135 Uiso 1 1 calc R U . . .
H2C H 0.2769 0.1825 0.7965 0.135 Uiso 1 1 calc R U . . .
C3 C 0.1706(15) 0.0513(18) 0.8314(18) 0.154(16) Uani 1 1 d D . . . .
H3A H 0.1913 0.0574 0.8834 0.231 Uiso 1 1 calc R U . . .
H3B H 0.1788 0.0003 0.8146 0.231 Uiso 1 1 calc R U . . .
H3C H 0.1217 0.0602 0.8276 0.231 Uiso 1 1 calc R U . . .
C4A C 0.303(2) 0.0306(17) 0.658(2) 0.084(4) Uani 0.5 1 d D . P . .
C4B C 0.2557(17) 0.0102(18) 0.633(2) 0.084(4) Uani 0.5 1 d D . P . .
C5A C 0.2277(19) -0.082(2) 0.663(3) 0.084(4) Uani 0.5 1 d D . P . .
C5B C 0.250(2) -0.1072(17) 0.701(3) 0.084(4) Uani 0.5 1 d D . P . .
C6A C 0.342(2) -0.070(2) 0.744(2) 0.084(4) Uani 0.5 1 d D . P . .
C6B C 0.3590(14) -0.036(2) 0.717(3) 0.084(4) Uani 0.5 1 d D . P . .
C7 C 0.3239(14) 0.0717(14) 0.4382(18) 0.112(6) Uani 1 1 d D . . . .
H7 H 0.2875 0.0450 0.4108 0.135 Uiso 1 1 calc R U . . .
C8A C 0.417(3) 0.051(2) 0.5208(19) 0.112(6) Uani 0.5 1 d D . P . .
C8B C 0.442(2) 0.077(2) 0.487(3) 0.112(6) Uani 0.5 1 d D . P . .
C9 C 0.3939(15) -0.0322(13) 0.4081(15) 0.112(6) Uani 1 1 d D . . . .
H9A H 0.3503 -0.0552 0.3891 0.169 Uiso 1 1 calc R U . . .
H9B H 0.4190 -0.0653 0.4454 0.169 Uiso 1 1 calc R U . . .
H9C H 0.4204 -0.0244 0.3667 0.169 Uiso 1 1 calc R U . . .
C10 C 0.1656(18) 0.1997(17) 0.3600(14) 0.137(6) Uani 1 1 d D . . . .
H10 H 0.1999 0.1672 0.3471 0.164 Uiso 1 1 calc R U . . .
C11 C 0.0923(19) 0.1772(17) 0.2368(14) 0.137(6) Uani 1 1 d D . . . .
H11A H 0.1305 0.1789 0.2078 0.205 Uiso 1 1 calc R U . . .
H11B H 0.0554 0.2088 0.2127 0.205 Uiso 1 1 calc R U . . .
H11C H 0.0763 0.1255 0.2392 0.205 Uiso 1 1 calc R U . . .
C12 C 0.0647(18) 0.2545(17) 0.3401(16) 0.137(6) Uani 1 1 d D . . . .
H12A H 0.0589 0.2404 0.3913 0.205 Uiso 1 1 calc R U . . .
H12B H 0.0212 0.2504 0.3078 0.205 Uiso 1 1 calc R U . . .
H12C H 0.0811 0.3062 0.3396 0.205 Uiso 1 1 calc R U . . .
C13 C 0.3558(11) 0.3525(13) 0.5273(14) 0.076(5) Uani 1 1 d D . . . .
H13 H 0.3503 0.3940 0.5587 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4662(12) 0.4053(12) 0.5169(16) 0.102(9) Uani 1 1 d D . . . .
H14A H 0.4559 0.4474 0.4824 0.153 Uiso 1 1 calc R U . . .
H14B H 0.5105 0.3844 0.5104 0.153 Uiso 1 1 calc R U . . .
H14C H 0.4671 0.4229 0.5685 0.153 Uiso 1 1 calc R U . . .
C15A C 0.435(2) 0.280(2) 0.460(4) 0.102(9) Uani 0.5 1 d D . P . .
C15B C 0.417(3) 0.299(3) 0.434(3) 0.102(9) Uani 0.5 1 d D . P . .
C16 C 0.1647(15) 0.3734(13) 0.5521(14) 0.076(4) Uani 1 1 d . . . . .
H16 H 0.2072 0.3968 0.5501 0.092 Uiso 1 1 calc R U . . .
C17 C 0.1104(13) 0.4941(11) 0.5179(13) 0.079(8) Uani 1 1 d . . . . .
H17A H 0.0881 0.5216 0.5549 0.118 Uiso 1 1 calc R U . . .
H17B H 0.0860 0.5028 0.4678 0.118 Uiso 1 1 calc R U . . .
H17C H 0.1573 0.5115 0.5198 0.118 Uiso 1 1 calc R U . . .
C18 C 0.0438(13) 0.3812(12) 0.5410(14) 0.076(4) Uani 1 1 d . . . . .
H18A H 0.0503 0.3316 0.5641 0.115 Uiso 1 1 calc R U . . .
H18B H 0.0180 0.3762 0.4910 0.115 Uiso 1 1 calc R U . . .
H18C H 0.0189 0.4133 0.5720 0.115 Uiso 1 1 calc R U . . .
C19 C 0.0826(14) 0.0940(12) 0.4748(14) 0.062(7) Uani 1 1 d . . . . .
H19 H 0.0902 0.0633 0.4337 0.074 Uiso 1 1 calc R U . . .
C20 C 0.0028(15) 0.1599(17) 0.5425(16) 0.107(10) Uani 1 1 d . . . . .
H20A H -0.0140 0.1280 0.5803 0.161 Uiso 1 1 calc R U . . .
H20B H -0.0325 0.1956 0.5229 0.161 Uiso 1 1 calc R U . . .
H20C H 0.0430 0.1871 0.5652 0.161 Uiso 1 1 calc R U . . .
C21 C -0.0351(13) 0.0861(13) 0.4232(13) 0.078(8) Uani 1 1 d . . . . .
H21A H -0.0155 0.0615 0.3826 0.116 Uiso 1 1 calc R U . . .
H21B H -0.0627 0.1288 0.4032 0.116 Uiso 1 1 calc R U . . .
H21C H -0.0636 0.0505 0.4461 0.116 Uiso 1 1 calc R U . . .
C22A C 0.4082(14) 0.228(2) 0.660(3) 0.143(12) Uani 0.7 1 d D . P . .
C22B C 0.3583(16) 0.269(5) 0.692(6) 0.143(12) Uani 0.3 1 d D . P . .
C23A C 0.4942(18) 0.309(3) 0.734(3) 0.143(12) Uani 0.7 1 d D . P . .
C23B C 0.478(3) 0.245(6) 0.674(6) 0.143(12) Uani 0.3 1 d D . P . .
C24A C 0.369(2) 0.323(2) 0.745(3) 0.143(12) Uani 0.7 1 d D . P . .
C24B C 0.454(4) 0.345(5) 0.756(7) 0.143(12) Uani 0.3 1 d D . P . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
I3 Pb1 I4 93.34(6) . . ?
I3 Pb1 I2 93.10(6) . . ?
I4 Pb1 I2 92.06(5) . . ?
I3 Pb1 I5 102.46(6) . . ?
I4 Pb1 I5 85.85(4) . . ?
I2 Pb1 I5 164.38(5) . . ?
I3 Pb1 I1 98.19(6) . . ?
I4 Pb1 I1 168.46(5) . . ?
I2 Pb1 I1 86.81(4) . . ?
I5 Pb1 I1 92.14(4) . . ?
I8 Pb2 I7 99.13(6) . . ?
I8 Pb2 I2 93.97(6) . . ?
I7 Pb2 I2 93.44(5) . . ?
I8 Pb2 I6 99.56(6) . . ?
I7 Pb2 I6 85.16(4) . . ?
I2 Pb2 I6 166.45(6) . . ?
I8 Pb2 I9 93.29(6) . 4_576 ?
I7 Pb2 I9 167.50(5) . 4_576 ?
I2 Pb2 I9 87.05(5) . 4_576 ?
I6 Pb2 I9 91.44(4) . 4_576 ?
I8 Pb2 I1 175.85(5) . . ?
I7 Pb2 I1 82.99(5) . . ?
I2 Pb2 I1 82.31(5) . . ?
I6 Pb2 I1 84.14(4) . . ?
I9 Pb2 I1 84.70(5) 4_576 . ?
I5 Pb3 I1 91.44(5) 4_575 . ?
I5 Pb3 I9 86.97(5) 4_575 . ?
I1 Pb3 I9 176.90(5) . . ?
I5 Pb3 I4 86.08(5) 4_575 4_575 ?
I1 Pb3 I4 91.77(4) . 4_575 ?
I9 Pb3 I4 85.47(4) . 4_575 ?
I5 Pb3 I6 176.22(5) 4_575 . ?
I1 Pb3 I6 90.98(5) . . ?
I9 Pb3 I6 90.47(5) . . ?
I4 Pb3 I6 90.95(5) 4_575 . ?
I5 Pb3 I7 99.08(5) 4_575 . ?
I1 Pb3 I7 88.47(4) . . ?
I9 Pb3 I7 94.41(4) . . ?
I4 Pb3 I7 174.83(5) 4_575 . ?
I6 Pb3 I7 83.88(5) . . ?
Pb3 I1 Pb1 147.72(6) . . ?
Pb3 I1 Pb2 73.06(4) . . ?
Pb1 I1 Pb2 74.67(4) . . ?
Pb2 I2 Pb1 80.81(4) . . ?
Pb1 I4 Pb3 79.95(4) . 4_576 ?
Pb3 I5 Pb1 78.58(4) 4_576 . ?
Pb2 I6 Pb3 77.70(4) . . ?
Pb2 I7 Pb3 77.86(4) . . ?
Pb3 I9 Pb2 151.79(6) . 4_575 ?
O3 La1 O6 144.1(5) . . ?
O3 La1 O2 72.2(5) . . ?
O6 La1 O2 143.0(5) . . ?
O3 La1 O7 96.3(6) . . ?
O6 La1 O7 89.4(5) . . ?
O2 La1 O7 75.7(5) . . ?
O3 La1 O8 90.7(8) . . ?
O6 La1 O8 104.8(7) . . ?
O2 La1 O8 73.6(6) . . ?
O7 La1 O8 144.6(6) . . ?
O3 La1 O5 79.6(5) . . ?
O6 La1 O5 75.8(5) . . ?
O2 La1 O5 133.2(6) . . ?
O7 La1 O5 145.3(5) . . ?
O8 La1 O5 70.1(6) . . ?
O3 La1 O1 143.9(5) . . ?
O6 La1 O1 72.0(5) . . ?
O2 La1 O1 71.8(5) . . ?
O7 La1 O1 77.8(6) . . ?
O8 La1 O1 76.3(7) . . ?
O5 La1 O1 124.7(5) . . ?
O3 La1 O4 76.2(8) . . ?
O6 La1 O4 72.4(7) . . ?
O2 La1 O4 130.2(6) . . ?
O7 La1 O4 70.5(6) . . ?
O8 La1 O4 144.4(7) . . ?
O5 La1 O4 75.0(6) . . ?
O1 La1 O4 131.8(7) . . ?
C1 O1 La1 140.7(16) . . ?
C4B O2 C4A 50.4(19) . . ?
C4B O2 La1 145(2) . . ?
C4A O2 La1 148(2) . . ?
C7 O3 La1 144.3(19) . . ?
C10 O4 La1 136(2) . . ?
C13 O5 La1 150.2(16) . . ?
C16 O6 La1 134.7(16) . . ?
C19 O7 La1 150.5(14) . . ?
C22A O8 C22B 68(2) . . ?
C22A O8 La1 149(3) . . ?
C22B O8 La1 128(4) . . ?
C1 N1 C3 126(2) . . ?
C1 N1 C2 120(2) . . ?
C3 N1 C2 114(2) . . ?
C4A N2 C4B 47.0(18) . . ?
C4A N2 C6B 84.3(19) . . ?
C4B N2 C6B 130.2(17) . . ?
C4A N2 C5A 130(2) . . ?
C4B N2 C5A 83(2) . . ?
C6B N2 C5A 144(2) . . ?
C4A N2 C5B 163(2) . . ?
C4B N2 C5B 116.7(15) . . ?
C6B N2 C5B 112.5(14) . . ?
C5A N2 C5B 34.1(19) . . ?
C4A N2 C6A 115.7(17) . . ?
C4B N2 C6A 163(2) . . ?
C6B N2 C6A 33(2) . . ?
C5A N2 C6A 114(2) . . ?
C5B N2 C6A 81(2) . . ?
C7 N3 C9 124(2) . . ?
C7 N3 C8B 119(3) . . ?
C9 N3 C8B 117(2) . . ?
C7 N3 C8A 108(4) . . ?
C9 N3 C8A 116.1(19) . . ?
C8B N3 C8A 37(3) . . ?
C10 N4 C11 137(3) . . ?
C10 N4 C12 110(3) . . ?
C11 N4 C12 113(3) . . ?
C13 N5 C14 120.8(19) . . ?
C13 N5 C15B 118(3) . . ?
C14 N5 C15B 117.3(19) . . ?
C13 N5 C15A 124(2) . . ?
C14 N5 C15A 115.1(19) . . ?
C15B N5 C15A 25(4) . . ?
C16 N6 C17 125(2) . . ?
C16 N6 C18 118(2) . . ?
C17 N6 C18 116(2) . . ?
C19 N7 C20 123(2) . . ?
C19 N7 C21 119(2) . . ?
C20 N7 C21 119(2) . . ?
C22B N8 C22A 66(2) . . ?
C22B N8 C24B 127(3) . . ?
C22A N8 C24B 166(4) . . ?
C22B N8 C23B 126(3) . . ?
C22A N8 C23B 60(3) . . ?
C24B N8 C23B 107(4) . . ?
C22B N8 C23A 171(3) . . ?
C22A N8 C23A 123(2) . . ?
C24B N8 C23A 44(3) . . ?
C23B N8 C23A 63(3) . . ?
C22B N8 C24A 57(2) . . ?
C22A N8 C24A 123(2) . . ?
C24B N8 C24A 70(3) . . ?
C23B N8 C24A 177(4) . . ?
C23A N8 C24A 115(3) . . ?
O1 C1 N1 127(3) . . ?
O1 C1 H1 116.6 . . ?
N1 C1 H1 116.6 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4B C4A O2 64.5(16) . . ?
C4B C4A N2 66.9(14) . . ?
O2 C4A N2 131(2) . . ?
C4A C4B O2 65.1(16) . . ?
C4A C4B N2 66.1(14) . . ?
O2 C4B N2 131(2) . . ?
C5B C5A N2 78(2) . . ?
C5A C5B N2 68.3(15) . . ?
C5A C5B C6A 118(2) . . ?
N2 C5B C6A 50.1(10) . . ?
C6B C6A N2 67.0(15) . . ?
C6B C6A C5B 114(3) . . ?
N2 C6A C5B 49.3(12) . . ?
C6A C6B N2 80(2) . . ?
O3 C7 N3 129(3) . . ?
O3 C7 H7 115.5 . . ?
N3 C7 H7 115.5 . . ?
C8B C8A N3 71(2) . . ?
C8A C8B N3 72(2) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 O4 130(4) . . ?
N4 C10 H10 115.2 . . ?
O4 C10 H10 115.2 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 N5 126(2) . . ?
O5 C13 H13 116.9 . . ?
N5 C13 H13 116.9 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15B C15A N5 77(3) . . ?
C15A C15B N5 79(3) . . ?
O6 C16 N6 126(3) . . ?
O6 C16 H16 117.2 . . ?
N6 C16 H16 117.2 . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 N7 124(3) . . ?
O7 C19 H19 118.0 . . ?
N7 C19 H19 118.0 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O8 C22A N8 113(2) . . ?
O8 C22A C23B 179(8) . . ?
N8 C22A C23B 67(2) . . ?
O8 C22A C22B 56.2(14) . . ?
N8 C22A C22B 56.5(13) . . ?
C23B C22A C22B 123(3) . . ?
O8 C22B N8 113(3) . . ?
O8 C22B C24A 174(10) . . ?
N8 C22B C24A 70.0(18) . . ?
O8 C22B C22A 55.9(15) . . ?
N8 C22B C22A 57.5(14) . . ?
C24A C22B C22A 127(2) . . ?
C24B C23A N8 67(2) . . ?
C24B C23A C23B 125(3) . . ?
N8 C23A C23B 58.2(15) . . ?
C22A C23B N8 53.3(12) . . ?
C22A C23B C23A 112(2) . . ?
N8 C23B C23A 59(2) . . ?
C22B C24A N8 53.4(12) . . ?
C22B C24A C24B 107(3) . . ?
N8 C24A C24B 54(2) . . ?
C23A C24B N8 69(2) . . ?
C23A C24B C24A 123(2) . . ?
N8 C24B C24A 55.3(16) . . ?
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 I3 3.031(2) . ?
Pb1 I4 3.1488(17) . ?
Pb1 I2 3.260(2) . ?
Pb1 I5 3.2717(19) . ?
Pb1 I1 3.3045(16) . ?
Pb2 I8 3.016(2) . ?
Pb2 I7 3.2041(17) . ?
Pb2 I2 3.2253(19) . ?
Pb2 I6 3.2478(18) . ?
Pb2 I9 3.2719(16) 4_576 ?
Pb2 I1 3.615(2) . ?
Pb3 I5 3.189(2) 4_575 ?
Pb3 I1 3.2098(18) . ?
Pb3 I9 3.2182(17) . ?
Pb3 I4 3.2190(17) 4_575 ?
Pb3 I6 3.250(2) . ?
Pb3 I7 3.2817(17) . ?
I4 Pb3 3.2189(17) 4_576 ?
I5 Pb3 3.189(2) 4_576 ?
I9 Pb2 3.2718(16) 4_575 ?
La1 O3 2.442(17) . ?
La1 O6 2.450(14) . ?
La1 O2 2.463(14) . ?
La1 O7 2.483(16) . ?
La1 O8 2.485(19) . ?
La1 O5 2.504(14) . ?
La1 O1 2.514(16) . ?
La1 O4 2.52(2) . ?
O1 C1 1.239(16) . ?
O2 C4B 1.202(18) . ?
O2 C4A 1.208(17) . ?
O3 C7 1.235(16) . ?
O4 C10 1.264(17) . ?
O5 C13 1.249(16) . ?
O6 C16 1.26(2) . ?
O7 C19 1.27(2) . ?
O8 C22A 1.243(19) . ?
O8 C22B 1.25(2) . ?
N1 C1 1.259(17) . ?
N1 C3 1.444(17) . ?
N1 C2 1.458(17) . ?
N2 C4A 1.282(16) . ?
N2 C4B 1.290(15) . ?
N2 C6B 1.434(16) . ?
N2 C5A 1.439(18) . ?
N2 C5B 1.514(16) . ?
N2 C6A 1.532(18) . ?
N3 C7 1.255(17) . ?
N3 C9 1.435(17) . ?
N3 C8B 1.463(19) . ?
N3 C8A 1.470(19) . ?
N4 C10 1.222(18) . ?
N4 C11 1.430(17) . ?
N4 C12 1.434(18) . ?
N5 C13 1.278(16) . ?
N5 C14 1.448(16) . ?
N5 C15B 1.461(19) . ?
N5 C15A 1.473(19) . ?
N6 C16 1.29(3) . ?
N6 C17 1.42(2) . ?
N6 C18 1.44(3) . ?
N7 C19 1.27(3) . ?
N7 C20 1.44(3) . ?
N7 C21 1.46(3) . ?
N8 C22B 1.269(19) . ?
N8 C22A 1.284(17) . ?
N8 C24B 1.47(2) . ?
N8 C23B 1.47(2) . ?
N8 C23A 1.481(18) . ?
N8 C24A 1.487(18) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4A C4B 1.03(4) . ?
C5A C5B 0.87(5) . ?
C5B C6A 1.97(5) . ?
C6A C6B 0.86(5) . ?
C7 H7 0.9300 . ?
C8A C8B 0.93(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
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 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15A C15B 0.63(10) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22A C23B 1.38(6) . ?
C22A C22B 1.39(4) . ?
C22B C24A 1.32(4) . ?
C23A C24B 1.11(9) . ?
C23A C23B 1.54(7) . ?
C24A C24B 1.70(7) . ?
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
La1 O1 C1 N1 114(3) . . . . ?
C3 N1 C1 O1 177(3) . . . . ?
C2 N1 C1 O1 0(4) . . . . ?
La1 O2 C4A C4B 134(4) . . . . ?
C4B O2 C4A N2 10(4) . . . . ?
La1 O2 C4A N2 144(3) . . . . ?
C6B N2 C4A C4B 168(5) . . . . ?
C5A N2 C4A C4B -1(7) . . . . ?
C5B N2 C4A C4B -17(14) . . . . ?
C6A N2 C4A C4B -180(5) . . . . ?
C4B N2 C4A O2 -10(4) . . . . ?
C6B N2 C4A O2 158(6) . . . . ?
C5A N2 C4A O2 -11(9) . . . . ?
C5B N2 C4A O2 -27(16) . . . . ?
C6A N2 C4A O2 170(5) . . . . ?
N2 C4A C4B O2 -172(3) . . . . ?
O2 C4A C4B N2 172(3) . . . . ?
La1 O2 C4B C4A -137(4) . . . . ?
C4A O2 C4B N2 -10(4) . . . . ?
La1 O2 C4B N2 -147(3) . . . . ?
C6B N2 C4B C4A -15(7) . . . . ?
C5A N2 C4B C4A 179(5) . . . . ?
C5B N2 C4B C4A 175(5) . . . . ?
C6A N2 C4B C4A 1(14) . . . . ?
C4A N2 C4B O2 10(4) . . . . ?
C6B N2 C4B O2 -5(8) . . . . ?
C5A N2 C4B O2 -171(6) . . . . ?
C5B N2 C4B O2 -175(5) . . . . ?
C6A N2 C4B O2 11(16) . . . . ?
C4A N2 C5A C5B -172(6) . . . . ?
C4B N2 C5A C5B -173(6) . . . . ?
C6B N2 C5A C5B 27(9) . . . . ?
C6A N2 C5A C5B 7(6) . . . . ?
N2 C5A C5B C6A -6(5) . . . . ?
C4A N2 C5B C5A 22(15) . . . . ?
C4B N2 C5B C5A 8(7) . . . . ?
C6B N2 C5B C5A -164(6) . . . . ?
C6A N2 C5B C5A -174(6) . . . . ?
C4A N2 C5B C6A -165(12) . . . . ?
C4B N2 C5B C6A -178(4) . . . . ?
C6B N2 C5B C6A 10(4) . . . . ?
C5A N2 C5B C6A 174(6) . . . . ?
C4A N2 C6A C6B -22(7) . . . . ?
C4B N2 C6A C6B -23(14) . . . . ?
C5A N2 C6A C6B 159(6) . . . . ?
C5B N2 C6A C6B 163(6) . . . . ?
C4A N2 C6A C5B 175(4) . . . . ?
C4B N2 C6A C5B 175(12) . . . . ?
C6B N2 C6A C5B -163(6) . . . . ?
C5A N2 C6A C5B -4(4) . . . . ?
C5B C6A C6B N2 14(5) . . . . ?
C4A N2 C6B C6A 160(6) . . . . ?
C4B N2 C6B C6A 171(5) . . . . ?
C5A N2 C6B C6A -34(9) . . . . ?
C5B N2 C6B C6A -18(6) . . . . ?
La1 O3 C7 N3 -117(4) . . . . ?
C9 N3 C7 O3 -179(3) . . . . ?
C8B N3 C7 O3 2(6) . . . . ?
C8A N3 C7 O3 40(5) . . . . ?
C7 N3 C8A C8B -115(5) . . . . ?
C9 N3 C8A C8B 101(4) . . . . ?
C7 N3 C8B C8A 81(6) . . . . ?
C9 N3 C8B C8A -98(4) . . . . ?
C11 N4 C10 O4 175(3) . . . . ?
C12 N4 C10 O4 -1(5) . . . . ?
La1 O4 C10 N4 143(3) . . . . ?
La1 O5 C13 N5 96(4) . . . . ?
C14 N5 C13 O5 177(2) . . . . ?
C15B N5 C13 O5 19(5) . . . . ?
C15A N5 C13 O5 -9(5) . . . . ?
C13 N5 C15A C15B 85(8) . . . . ?
C14 N5 C15A C15B -101(6) . . . . ?
C13 N5 C15B C15A -110(7) . . . . ?
C14 N5 C15B C15A 91(6) . . . . ?
La1 O6 C16 N6 147(2) . . . . ?
C17 N6 C16 O6 176(2) . . . . ?
C18 N6 C16 O6 3(4) . . . . ?
La1 O7 C19 N7 -105(4) . . . . ?
C20 N7 C19 O7 0(4) . . . . ?
C21 N7 C19 O7 179.7(19) . . . . ?
C22B O8 C22A N8 2(8) . . . . ?
La1 O8 C22A N8 130(3) . . . . ?
La1 O8 C22A C22B 128(8) . . . . ?
C22B N8 C22A O8 -2(8) . . . . ?
C24B N8 C22A O8 -162(23) . . . . ?
C23B N8 C22A O8 -179(8) . . . . ?
C23A N8 C22A O8 179(4) . . . . ?
C24A N8 C22A O8 1(7) . . . . ?
C22B N8 C22A C23B 176(9) . . . . ?
C24B N8 C22A C23B 17(26) . . . . ?
C23A N8 C22A C23B -2(7) . . . . ?
C24A N8 C22A C23B 179(6) . . . . ?
C24B N8 C22A C22B -160(25) . . . . ?
C23B N8 C22A C22B -176(9) . . . . ?
C23A N8 C22A C22B -178(8) . . . . ?
C24A N8 C22A C22B 3(8) . . . . ?
C22A O8 C22B N8 -2(8) . . . . ?
La1 O8 C22B N8 -152(6) . . . . ?
La1 O8 C22B C22A -149(4) . . . . ?
C22A N8 C22B O8 2(8) . . . . ?
C24B N8 C22B O8 177(8) . . . . ?
C23B N8 C22B O8 6(16) . . . . ?
C24A N8 C22B O8 -175(14) . . . . ?
C22A N8 C22B C24A 177(8) . . . . ?
C24B N8 C22B C24A -9(12) . . . . ?
C23B N8 C22B C24A -179(7) . . . . ?
C24B N8 C22B C22A 174(8) . . . . ?
C23B N8 C22B C22A 4(10) . . . . ?
C24A N8 C22B C22A -177(8) . . . . ?
N8 C22A C22B O8 -177(9) . . . . ?
C23B C22A C22B O8 178(9) . . . . ?
O8 C22A C22B N8 177(9) . . . . ?
C23B C22A C22B N8 -4(10) . . . . ?
O8 C22A C22B C24A 174(16) . . . . ?
N8 C22A C22B C24A -3(10) . . . . ?
C23B C22A C22B C24A -8(18) . . . . ?
C22A N8 C23A C24B 174(9) . . . . ?
C23B N8 C23A C24B 172(11) . . . . ?
C24A N8 C23A C24B -7(10) . . . . ?
C22A N8 C23A C23B 2(7) . . . . ?
C24B N8 C23A C23B -172(11) . . . . ?
C24A N8 C23A C23B -179(6) . . . . ?
C22B C22A C23B N8 4(9) . . . . ?
N8 C22A C23B C23A 2(6) . . . . ?
C22B C22A C23B C23A 6(14) . . . . ?
C22B N8 C23B C22A -4(10) . . . . ?
C24B N8 C23B C22A -176(7) . . . . ?
C23A N8 C23B C22A 178(7) . . . . ?
C22B N8 C23B C23A 178(9) . . . . ?
C22A N8 C23B C23A -178(7) . . . . ?
C24B N8 C23B C23A 6(8) . . . . ?
C24B C23A C23B C22A -11(16) . . . . ?
N8 C23A C23B C22A -2(6) . . . . ?
C24B C23A C23B N8 -9(12) . . . . ?
C22A C22B C24A N8 3(9) . . . . ?
N8 C22B C24A C24B 6(8) . . . . ?
C22A C22B C24A C24B 9(16) . . . . ?
C22A N8 C24A C22B -3(9) . . . . ?
C24B N8 C24A C22B 173(10) . . . . ?
C23A N8 C24A C22B 178(8) . . . . ?
C22B N8 C24A C24B -173(10) . . . . ?
C22A N8 C24A C24B -176(7) . . . . ?
C23A N8 C24A C24B 5(7) . . . . ?
C23B C23A C24B N8 8(11) . . . . ?
N8 C23A C24B C24A 7(9) . . . . ?
C23B C23A C24B C24A 15(19) . . . . ?
C22B N8 C24B C23A -179(9) . . . . ?
C22A N8 C24B C23A -22(29) . . . . ?
C23B N8 C24B C23A -7(10) . . . . ?
C24A N8 C24B C23A 173(9) . . . . ?
C22B N8 C24B C24A 8(10) . . . . ?
C22A N8 C24B C24A 164(23) . . . . ?
C23B N8 C24B C24A 179(6) . . . . ?
C23A N8 C24B C24A -173(9) . . . . ?
C22B C24A C24B C23A -14(16) . . . . ?
N8 C24A C24B C23A -8(10) . . . . ?
C22B C24A C24B N8 -6(8) . . . . ?
