#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:54:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349822.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_4349822
loop_
_publ_author_name
'Wang, Dao-Hua'
'Zhao, Li-Ming'
'Lin, Xiao-Yan'
'Wang, Yu-Kang'
'Zhang, Wen-Ting'
'Song, Kai-Yue'
'Li, Hao-Hong'
'Chen, Zhi-Rong'
_publ_section_title
;
 Iodoargentate/iodobismuthate-based materials hybridized with
 lanthanide-containing metalloviologens: thermochromic behaviors and
 photocurrent responses
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1162
_journal_paper_doi               10.1039/C7QI00755H
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C28 H50 La N8 O8, Bi2 I9'
_chemical_formula_sum            'C28 H50 Bi2 I9 La N8 O8'
_chemical_formula_weight         2325.73
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2017-10-10 deposited with the CCDC.
2018-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 132.855(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.368(3)
_cell_length_b                   31.511(6)
_cell_length_c                   18.594(3)
_cell_measurement_reflns_used    18574
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.00
_cell_volume                     5742(2)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean None
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18574
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    11.727
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TEXRAY software (Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabloid
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.345
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+436.7431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                7160
_reflns_number_total             9816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00755h2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5741.8(19)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4349822
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
La La 0.11798(13) 0.40185(5) 0.44265(9) 0.0281(3) Uani 1 1 d .
Bi1 Bi -0.08567(10) 0.12630(3) 0.41035(7) 0.0357(3) Uani 1 1 d .
Bi2 Bi 0.29843(10) 0.14968(3) 0.51280(7) 0.0352(3) Uani 1 1 d .
I1 I 0.5341(2) 0.17989(8) 0.71192(16) 0.0672(6) Uani 1 1 d .
I2 I 0.4875(2) 0.09130(7) 0.52656(15) 0.0564(5) Uani 1 1 d .
I3 I 0.0291(2) 0.11025(8) 0.30314(13) 0.0617(6) Uani 1 1 d .
I4 I 0.21339(19) 0.08004(6) 0.58982(13) 0.0476(5) Uani 1 1 d .
I5 I -0.1493(3) 0.14203(8) 0.53138(17) 0.0677(7) Uani 1 1 d .
I6 I -0.2474(2) 0.04779(7) 0.33484(15) 0.0583(5) Uani 1 1 d .
I7 I 0.1039(2) 0.21001(7) 0.50492(18) 0.0638(6) Uani 1 1 d .
I8 I -0.3057(2) 0.17699(8) 0.23993(16) 0.0686(7) Uani 1 1 d .
I9 I 0.3145(3) 0.21882(10) 0.4144(2) 0.0900(9) Uani 1 1 d .
O1 O -0.0875(17) 0.4434(6) 0.3801(13) 0.040(4) Uani 1 1 d U
O2 O -0.055(2) 0.3562(8) 0.3050(16) 0.065(6) Uani 1 1 d .
O3 O 0.0422(19) 0.4473(7) 0.3026(14) 0.053(5) Uani 1 1 d .
O4 O 0.229(2) 0.3652(8) 0.3950(17) 0.073(7) Uani 1 1 d U
O5 O 0.3253(16) 0.4456(5) 0.5105(12) 0.033(4) Uiso 1 1 d .
O6 O 0.290(3) 0.3553(10) 0.5779(18) 0.092(9) Uani 1 1 d .
O7 O 0.1918(17) 0.4460(6) 0.5835(12) 0.042(5) Uani 1 1 d .
O8 O 0.010(2) 0.3620(7) 0.4933(16) 0.061(6) Uani 1 1 d .
N1 N -0.167(2) 0.4409(6) 0.3994(15) 0.034(5) Uani 1 1 d .
N2 N -0.163(2) 0.3008(8) 0.2027(15) 0.042(6) Uani 1 1 d .
N3 N -0.103(2) 0.4734(7) 0.1482(14) 0.037(5) Uani 1 1 d .
N4 N 0.371(4) 0.3336(8) 0.384(3) 0.074(10) Uani 1 1 d .
N5 N 0.4087(17) 0.4432(7) 0.4948(12) 0.028(5) Uani 1 1 d .
N6 N 0.395(3) 0.3214(8) 0.7212(17) 0.051(6) Uani 1 1 d .
N7 N 0.324(2) 0.4652(7) 0.7399(14) 0.042(6) Uani 1 1 d .
N8 N -0.081(3) 0.3103(8) 0.5165(19) 0.055(7) Uani 1 1 d .
C1 C -0.120(3) 0.4549(9) 0.486(2) 0.054(8) Uani 1 1 d .
H1 H -0.0330 0.4663 0.5316 0.065 Uiso 1 1 calc R
C2 C -0.198(3) 0.4529(10) 0.510(2) 0.045(7) Uani 1 1 d .
H2 H -0.1597 0.4597 0.5726 0.054 Uiso 1 1 calc R
C3 C -0.333(2) 0.4407(7) 0.4384(15) 0.021(5) Uiso 1 1 d .
C4 C -0.425(2) 0.4408(7) 0.4589(15) 0.025(5) Uani 1 1 d .
C5 C 0.619(3) 0.4303(9) 0.5465(17) 0.043(7) Uani 1 1 d .
H5 H 0.7096 0.4220 0.5973 0.051 Uiso 1 1 calc R
C6 C 0.533(3) 0.4315(9) 0.5619(18) 0.039(7) Uani 1 1 d .
H6 H 0.5659 0.4236 0.6229 0.047 Uiso 1 1 calc R
C8 C 0.441(2) 0.4530(7) 0.3867(17) 0.030(5) Uiso 1 1 d .
H8 H 0.4069 0.4600 0.3248 0.036 Uiso 1 1 calc R
C9 C 0.359(2) 0.4550(9) 0.4050(17) 0.038(6) Uani 1 1 d .
H9 H 0.2689 0.4643 0.3568 0.045 Uiso 1 1 calc R
C10 C -0.374(3) 0.4281(9) 0.3525(17) 0.040(7) Uani 1 1 d .
H10 H -0.4642 0.4189 0.3038 0.048 Uiso 1 1 calc R
C11 C -0.293(2) 0.4278(9) 0.3315(18) 0.036(6) Uani 1 1 d .
H11 H -0.3270 0.4185 0.2710 0.043 Uiso 1 1 calc R
C12 C -0.162(4) 0.3392(11) 0.228(3) 0.057(9) Uani 1 1 d .
H12 H -0.2426 0.3547 0.1880 0.068 Uiso 1 1 calc R
C13 C -0.041(4) 0.2735(13) 0.257(3) 0.091(13) Uani 1 1 d .
H13A H 0.0244 0.2864 0.2578 0.136 Uiso 1 1 calc R
H13B H -0.0670 0.2463 0.2260 0.136 Uiso 1 1 calc R
H13C H -0.0021 0.2702 0.3233 0.136 Uiso 1 1 calc R
C14 C -0.279(4) 0.2823(12) 0.119(3) 0.074(10) Uani 1 1 d .
H14A H -0.3560 0.2913 0.1098 0.111 Uiso 1 1 calc R
H14B H -0.2707 0.2519 0.1262 0.111 Uiso 1 1 calc R
H14C H -0.2919 0.2906 0.0639 0.111 Uiso 1 1 calc R
C15 C -0.077(3) 0.4549(9) 0.2200(18) 0.040(6) Uani 1 1 d .
H15 H -0.1504 0.4462 0.2117 0.049 Uiso 1 1 calc R
C16 C 0.007(4) 0.4837(14) 0.153(2) 0.080(12) Uani 1 1 d .
H16A H 0.0692 0.5031 0.2063 0.121 Uiso 1 1 calc R
H16B H -0.0294 0.4967 0.0926 0.121 Uiso 1 1 calc R
H16C H 0.0552 0.4583 0.1637 0.121 Uiso 1 1 calc R
C17 C -0.239(3) 0.4814(11) 0.0556(19) 0.057(9) Uani 1 1 d .
H17A H -0.2564 0.4635 0.0062 0.085 Uiso 1 1 calc R
H17B H -0.2466 0.5106 0.0377 0.085 Uiso 1 1 calc R
H17C H -0.3040 0.4753 0.0609 0.085 Uiso 1 1 calc R
C18 C 0.331(4) 0.3462(13) 0.426(3) 0.078(11) Uani 1 1 d U
H18 H 0.3901 0.3396 0.4924 0.094 Uiso 1 1 calc R
C19 C 0.505(5) 0.3187(14) 0.434(3) 0.094(13) Uani 1 1 d U
H19A H 0.5675 0.3303 0.4993 0.142 Uiso 1 1 calc R
H19B H 0.5305 0.3275 0.3993 0.142 Uiso 1 1 calc R
H19C H 0.5063 0.2883 0.4379 0.142 Uiso 1 1 calc R
C20 C 0.280(5) 0.3311(19) 0.280(4) 0.15(3) Uani 1 1 d .
H20A H 0.1915 0.3409 0.2513 0.228 Uiso 1 1 calc R
H20B H 0.2738 0.3022 0.2613 0.228 Uiso 1 1 calc R
H20C H 0.3139 0.3485 0.2585 0.228 Uiso 1 1 calc R
C21 C 0.337(4) 0.3219(12) 0.632(3) 0.070(10) Uani 1 1 d .
H21 H 0.3270 0.2960 0.6039 0.084 Uiso 1 1 calc R
C22 C 0.424(7) 0.3586(15) 0.775(4) 0.15(2) Uani 1 1 d .
H22A H 0.5212 0.3617 0.8270 0.221 Uiso 1 1 calc R
H22B H 0.3834 0.3566 0.8015 0.221 Uiso 1 1 calc R
H22C H 0.3877 0.3827 0.7319 0.221 Uiso 1 1 calc R
C23 C 0.454(6) 0.2822(13) 0.774(4) 0.13(2) Uani 1 1 d .
H23A H 0.3890 0.2673 0.7710 0.200 Uiso 1 1 calc R
H23B H 0.5345 0.2880 0.8407 0.200 Uiso 1 1 calc R
H23C H 0.4774 0.2652 0.7441 0.200 Uiso 1 1 calc R
C24 C 0.297(3) 0.4592(9) 0.6570(18) 0.040(6) Uani 1 1 d .
H24 H 0.3647 0.4658 0.6569 0.048 Uiso 1 1 calc R
C25 C 0.456(3) 0.4803(10) 0.829(2) 0.056(8) Uiso 1 1 d .
H25A H 0.5004 0.4584 0.8783 0.084 Uiso 1 1 calc R
H25B H 0.4438 0.5049 0.8531 0.084 Uiso 1 1 calc R
H25C H 0.5121 0.4877 0.8161 0.084 Uiso 1 1 calc R
C26 C 0.224(3) 0.4549(14) 0.746(2) 0.076(12) Uani 1 1 d .
H26A H 0.1916 0.4806 0.7525 0.113 Uiso 1 1 calc R
H26B H 0.2651 0.4372 0.8023 0.113 Uiso 1 1 calc R
H26C H 0.1482 0.4402 0.6878 0.113 Uiso 1 1 calc R
C27 C -0.064(3) 0.3296(11) 0.463(2) 0.051(8) Uani 1 1 d .
H27 H -0.1081 0.3190 0.4005 0.062 Uiso 1 1 calc R
C28 C -0.021(8) 0.322(2) 0.610(4) 0.23(5) Uani 1 1 d .
H28A H 0.0706 0.3315 0.6458 0.340 Uiso 1 1 calc R
H28B H -0.0181 0.2977 0.6430 0.340 Uiso 1 1 calc R
H28C H -0.0726 0.3441 0.6067 0.340 Uiso 1 1 calc R
C29 C -0.174(5) 0.2744(12) 0.479(3) 0.094(14) Uani 1 1 d .
H29A H -0.2296 0.2721 0.4093 0.140 Uiso 1 1 calc R
H29B H -0.2309 0.2786 0.4922 0.140 Uiso 1 1 calc R
H29C H -0.1219 0.2488 0.5102 0.140 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'
Bi Bi -4.1077 10.2566 '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'
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'
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
O6 La O2 106.6(10) . .
O6 La O4 73.2(8) . .
O2 La O4 73.8(7) . .
O6 La O7 80.3(8) . .
O2 La O7 147.8(6) . .
O4 La O7 136.9(7) . .
O6 La O1 139.9(7) . .
O2 La O1 82.1(7) . .
O4 La O1 144.6(7) . .
O7 La O1 73.9(6) . .
O6 La O3 148.2(7) . .
O2 La O3 79.7(8) . .
O4 La O3 79.1(7) . .
O7 La O3 111.3(7) . .
O1 La O3 71.2(6) . .
O6 La O8 72.2(8) . .
O2 La O8 73.9(7) . .
O4 La O8 122.4(8) . .
O7 La O8 78.7(7) . .
O1 La O8 73.0(6) . .
O3 La O8 137.8(7) . .
O6 La O5 82.4(8) . .
O2 La O5 141.4(6) . .
O4 La O5 73.3(7) . .
O7 La O5 69.9(5) . .
O1 La O5 115.5(6) . .
O3 La O5 74.8(6) . .
O8 La O5 142.5(6) . .
I8 Bi1 I6 94.08(7) . .
I8 Bi1 I5 97.80(8) . .
I6 Bi1 I5 90.34(7) . .
I8 Bi1 I7 88.99(7) . .
I6 Bi1 I7 176.84(7) . .
I5 Bi1 I7 88.49(7) . .
I8 Bi1 I3 88.13(7) . .
I6 Bi1 I3 94.36(7) . .
I5 Bi1 I3 172.17(7) . .
I7 Bi1 I3 86.49(6) . .
I8 Bi1 I4 163.98(7) . .
I6 Bi1 I4 95.85(6) . .
I5 Bi1 I4 94.70(7) . .
I7 Bi1 I4 81.33(6) . .
I3 Bi1 I4 78.61(6) . .
I1 Bi2 I9 94.26(9) . .
I1 Bi2 I2 88.41(7) . .
I9 Bi2 I2 95.36(8) . .
I1 Bi2 I7 90.38(7) . .
I9 Bi2 I7 86.07(8) . .
I2 Bi2 I7 178.19(7) . .
I1 Bi2 I4 93.47(7) . .
I9 Bi2 I4 167.72(7) . .
I2 Bi2 I4 94.37(7) . .
I7 Bi2 I4 84.35(6) . .
I1 Bi2 I3 173.93(7) . .
I9 Bi2 I3 91.54(8) . .
I2 Bi2 I3 92.85(6) . .
I7 Bi2 I3 88.22(6) . .
I4 Bi2 I3 80.52(6) . .
Bi2 I3 Bi1 78.86(5) . .
Bi2 I4 Bi1 78.61(5) . .
Bi2 I7 Bi1 81.32(6) . .
N1 O1 La 131.9(14) . .
C12 O2 La 168(2) . .
C15 O3 La 130.7(17) . .
C18 O4 La 144(2) . .
N5 O5 La 130.9(13) . .
C21 O6 La 157(3) . .
C24 O7 La 135.8(16) . .
C27 O8 La 134.9(19) . .
C11 N1 O1 120(2) . .
C11 N1 C1 120(2) . .
O1 N1 C1 120(2) . .
C12 N2 C14 122(3) . .
C12 N2 C13 124(3) . .
C14 N2 C13 114(3) . .
C15 N3 C17 125(2) . .
C15 N3 C16 119(2) . .
C17 N3 C16 116(2) . .
C18 N4 C20 122(4) . .
C18 N4 C19 125(4) . .
C20 N4 C19 114(3) . .
C6 N5 O5 122.1(18) . .
C6 N5 C9 120.2(19) . .
O5 N5 C9 117.8(17) . .
C21 N6 C22 123(3) . .
C21 N6 C23 118(3) . .
C22 N6 C23 118(3) . .
C24 N7 C25 122(2) . .
C24 N7 C26 121(2) . .
C25 N7 C26 117(2) . .
C27 N8 C28 126(3) . .
C27 N8 C29 121(3) . .
C28 N8 C29 113(3) . .
N1 C1 C2 122(3) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C1 C2 C3 119(2) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C10 C3 C2 116(2) . .
C10 C3 C4 123(2) . .
C2 C3 C4 121.0(19) . .
C5 C4 C8 117(2) 1_455 1_455
C5 C4 C3 122.9(19) 1_455 .
C8 C4 C3 120(2) 1_455 .
C4 C5 C6 121(2) 1_655 .
C4 C5 H5 119.6 1_655 .
C6 C5 H5 119.6 . .
N5 C6 C5 122(2) . .
N5 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C9 C8 C4 121(2) . 1_655
C9 C8 H8 119.7 . .
C4 C8 H8 119.7 1_655 .
N5 C9 C8 119(2) . .
N5 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C3 C10 C11 125(2) . .
C3 C10 H10 117.7 . .
C11 C10 H10 117.7 . .
N1 C11 C10 118(2) . .
N1 C11 H11 121.1 . .
C10 C11 H11 121.1 . .
O2 C12 N2 122(3) . .
O2 C12 H12 119.0 . .
N2 C12 H12 119.0 . .
N2 C13 H13A 109.5 . .
N2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N2 C14 H14A 109.5 . .
N2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N3 C15 O3 126(2) . .
N3 C15 H15 117.1 . .
O3 C15 H15 117.1 . .
N3 C16 H16A 109.5 . .
N3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N3 C17 H17A 109.5 . .
N3 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N3 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O4 C18 N4 132(4) . .
O4 C18 H18 114.2 . .
N4 C18 H18 114.2 . .
N4 C19 H19A 109.5 . .
N4 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N4 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N4 C20 H20A 109.5 . .
N4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N6 C21 O6 125(4) . .
N6 C21 H21 117.3 . .
O6 C21 H21 117.3 . .
N6 C22 H22A 109.5 . .
N6 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N6 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N6 C23 H23A 109.5 . .
N6 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N6 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O7 C24 N7 124(2) . .
O7 C24 H24 118.0 . .
N7 C24 H24 118.0 . .
N7 C25 H25A 109.5 . .
N7 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N7 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N7 C26 H26A 109.5 . .
N7 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N7 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O8 C27 N8 121(3) . .
O8 C27 H27 119.4 . .
N8 C27 H27 119.4 . .
N8 C28 H28A 109.5 . .
N8 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N8 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N8 C29 H29A 109.5 . .
N8 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N8 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La O6 2.43(2) .
La O2 2.434(19) .
La O4 2.48(2) .
La O7 2.501(15) .
La O1 2.503(17) .
La O3 2.505(17) .
La O8 2.531(19) .
La O5 2.534(16) .
Bi1 I8 2.927(2) .
Bi1 I6 2.939(2) .
Bi1 I5 2.939(2) .
Bi1 I7 3.226(3) .
Bi1 I3 3.278(2) .
Bi1 I4 3.331(2) .
Bi2 I1 2.945(2) .
Bi2 I9 2.946(3) .
Bi2 I2 2.993(2) .
Bi2 I7 3.144(2) .
Bi2 I4 3.221(2) .
Bi2 I3 3.257(2) .
O1 N1 1.34(2) .
O2 C12 1.26(4) .
O3 C15 1.27(3) .
O4 C18 1.21(4) .
O5 N5 1.33(2) .
O6 C21 1.29(4) .
O7 C24 1.18(3) .
O8 C27 1.26(3) .
N1 C11 1.30(3) .
N1 C1 1.35(3) .
N2 C12 1.30(4) .
N2 C14 1.37(4) .
N2 C13 1.47(4) .
N3 C15 1.26(3) .
N3 C17 1.44(3) .
N3 C16 1.46(4) .
N4 C18 1.27(4) .
N4 C20 1.42(6) .
N4 C19 1.42(5) .
N5 C6 1.28(3) .
N5 C9 1.36(3) .
N6 C21 1.26(4) .
N6 C22 1.41(5) .
N6 C23 1.43(4) .
N7 C24 1.33(3) .
N7 C25 1.46(4) .
N7 C26 1.46(4) .
N8 C27 1.32(3) .
N8 C28 1.38(5) .
N8 C29 1.46(4) .
C1 C2 1.37(4) .
C1 H1 0.9300 .
C2 C3 1.38(3) .
C2 H2 0.9300 .
C3 C10 1.35(3) .
C3 C4 1.51(3) .
C4 C5 1.34(3) 1_455
C4 C8 1.37(3) 1_455
C5 C4 1.34(3) 1_655
C5 C6 1.36(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C8 C9 1.36(3) .
C8 C4 1.37(3) 1_655
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.38(3) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27 0.9300 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
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_4
I1 Bi2 I3 Bi1 40.0(7) . .
I9 Bi2 I3 Bi1 -122.78(7) . .
I2 Bi2 I3 Bi1 141.77(6) . .
I7 Bi2 I3 Bi1 -36.76(6) . .
I4 Bi2 I3 Bi1 47.81(5) . .
I8 Bi1 I3 Bi2 124.83(7) . .
I6 Bi1 I3 Bi2 -141.22(6) . .
I5 Bi1 I3 Bi2 -14.5(6) . .
I7 Bi1 I3 Bi2 35.73(6) . .
I4 Bi1 I3 Bi2 -46.12(5) . .
I1 Bi2 I4 Bi1 132.31(6) . .
I9 Bi2 I4 Bi1 3.4(4) . .
I2 Bi2 I4 Bi1 -139.03(6) . .
I7 Bi2 I4 Bi1 42.26(6) . .
I3 Bi2 I4 Bi1 -46.87(5) . .
I8 Bi1 I4 Bi2 12.2(3) . .
I6 Bi1 I4 Bi2 140.15(6) . .
I5 Bi1 I4 Bi2 -129.03(6) . .
I7 Bi1 I4 Bi2 -41.28(5) . .
I3 Bi1 I4 Bi2 46.86(6) . .
I1 Bi2 I7 Bi1 -136.96(7) . .
I9 Bi2 I7 Bi1 128.79(8) . .
I2 Bi2 I7 Bi1 -89(2) . .
I4 Bi2 I7 Bi1 -43.52(5) . .
I3 Bi2 I7 Bi1 37.12(6) . .
I8 Bi1 I7 Bi2 -125.10(7) . .
I6 Bi1 I7 Bi2 68.8(13) . .
I5 Bi1 I7 Bi2 137.07(7) . .
I3 Bi1 I7 Bi2 -36.91(6) . .
I4 Bi1 I7 Bi2 42.09(5) . .
O6 La O1 N1 -18(3) . .
O2 La O1 N1 88(2) . .
O4 La O1 N1 135.3(19) . .
O7 La O1 N1 -70.0(19) . .
O3 La O1 N1 170(2) . .
O8 La O1 N1 12.8(19) . .
O5 La O1 N1 -127.8(19) . .
O6 La O2 C12 153(9) . .
O4 La O2 C12 -140(9) . .
O7 La O2 C12 55(10) . .
O1 La O2 C12 13(9) . .
O3 La O2 C12 -59(9) . .
O8 La O2 C12 88(9) . .
O5 La O2 C12 -108(9) . .
O6 La O3 C15 147(2) . .
O2 La O3 C15 42(2) . .
O4 La O3 C15 117(3) . .
O7 La O3 C15 -107(2) . .
O1 La O3 C15 -43(2) . .
O8 La O3 C15 -10(3) . .
O5 La O3 C15 -167(3) . .
O6 La O4 C18 -21(5) . .
O2 La O4 C18 -134(5) . .
O7 La O4 C18 34(5) . .
O1 La O4 C18 177(4) . .
O3 La O4 C18 143(5) . .
O8 La O4 C18 -76(5) . .
O5 La O4 C18 66(5) . .
O6 La O5 N5 84.8(17) . .
O2 La O5 N5 -22(2) . .
O4 La O5 N5 10.2(17) . .
O7 La O5 N5 167.2(18) . .
O1 La O5 N5 -132.9(16) . .
O3 La O5 N5 -72.8(17) . .
O8 La O5 N5 132.1(16) . .
O2 La O6 C21 -35(6) . .
O4 La O6 C21 -102(6) . .
O7 La O6 C21 113(6) . .
O1 La O6 C21 62(7) . .
O3 La O6 C21 -132(6) . .
O8 La O6 C21 31(6) . .
O5 La O6 C21 -177(6) . .
O6 La O7 C24 54(3) . .
O2 La O7 C24 159(2) . .
O4 La O7 C24 1(3) . .
O1 La O7 C24 -157(3) . .
O3 La O7 C24 -95(3) . .
O8 La O7 C24 127(3) . .
O5 La O7 C24 -32(3) . .
O6 La O8 C27 -98(3) . .
O2 La O8 C27 16(3) . .
O4 La O8 C27 -42(3) . .
O7 La O8 C27 179(3) . .
O1 La O8 C27 102(3) . .
O3 La O8 C27 69(3) . .
O5 La O8 C27 -148(3) . .
La O1 N1 C11 -112(2) . .
La O1 N1 C1 73(3) . .
La O5 N5 C6 -112(2) . .
La O5 N5 C9 70(3) . .
C11 N1 C1 C2 5(4) . .
O1 N1 C1 C2 -180(3) . .
N1 C1 C2 C3 -8(5) . .
C1 C2 C3 C10 6(4) . .
C1 C2 C3 C4 -176(2) . .
C10 C3 C4 C5 142(3) . 1_455
C2 C3 C4 C5 -36(4) . 1_455
C10 C3 C4 C8 -39(3) . 1_455
C2 C3 C4 C8 142(2) . 1_455
O5 N5 C6 C5 -178(2) . .
C9 N5 C6 C5 0(4) . .
C4 C5 C6 N5 -1(5) 1_655 .
C6 N5 C9 C8 2(4) . .
O5 N5 C9 C8 180(2) . .
C4 C8 C9 N5 -2(4) 1_655 .
C2 C3 C10 C11 -2(4) . .
C4 C3 C10 C11 180(2) . .
O1 N1 C11 C10 -176(2) . .
C1 N1 C11 C10 -1(4) . .
C3 C10 C11 N1 -1(4) . .
La O2 C12 N2 -178(7) . .
C14 N2 C12 O2 179(3) . .
C13 N2 C12 O2 -2(4) . .
C17 N3 C15 O3 180(3) . .
C16 N3 C15 O3 7(5) . .
La O3 C15 N3 -169(2) . .
La O4 C18 N4 -171(3) . .
C20 N4 C18 O4 -16(7) . .
C19 N4 C18 O4 167(4) . .
C22 N6 C21 O6 -4(6) . .
C23 N6 C21 O6 -174(4) . .
La O6 C21 N6 -116(6) . .
La O7 C24 N7 -148(2) . .
C25 N7 C24 O7 178(3) . .
C26 N7 C24 O7 1(5) . .
La O8 C27 N8 164(2) . .
C28 N8 C27 O8 -1(7) . .
C29 N8 C27 O8 176(3) . .
