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#$Date: 2023-04-21 01:53:17 +0300 (Fri, 21 Apr 2023) $
#$Revision: 282783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712845.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_7712845
loop_
_publ_author_name
'Zhang, Jiahua'
'Yang, Xiao'
'Ren, Taohong'
'Jia, Dingxian'
_publ_section_title
;
 Syntheses, Structures, photoelectric properties and photocatalysis of
 iodobismuthate hybrids with lanthanide complex cations
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00490B
_journal_year                    2023
_chemical_formula_sum            'C48 H112 Bi4 I18 N16 O16 Tb2'
_chemical_formula_weight         4607.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-04-19 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.178(13)
_cell_length_b                   22.45(2)
_cell_length_c                   33.98(3)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.35
_cell_volume                     11533(18)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Brucker D& Quest'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            188114
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.624
_exptl_absorpt_coefficient_mu    12.159
_exptl_absorpt_correction_T_max  0.1947
_exptl_absorpt_correction_T_min  0.1214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.653
_exptl_crystal_description       block
_exptl_crystal_F_000             8224
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.149
_refine_diff_density_min         -2.537
_refine_diff_density_rms         0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         20277
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+817.4498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17049
_reflns_number_total             20277
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00490b2.cif
_cod_data_source_block           mo_b20210619b_0m
_cod_original_cell_volume        11534(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712845
_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   0.121
_shelx_estimated_absorpt_t_max   0.195
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Bi1 Bi 0.78606(5) 0.66249(3) 0.46576(2) 0.02886(17) Uani 1 1 d . . . . .
Bi2 Bi 0.78934(4) 0.85017(3) 0.45700(2) 0.02557(16) Uani 1 1 d . . . . .
Bi3 Bi 0.45237(5) 0.18054(3) 0.28380(2) 0.02909(16) Uani 1 1 d . . . . .
Bi4A Bi 0.43465(9) 0.36828(5) 0.29617(3) 0.0240(2) Uani 0.9 1 d . . P . .
Bi4B Bi 0.4538(8) 0.3554(5) 0.2952(4) 0.023(3) Uiso 0.1 1 d . . P . .
I1 I 0.93504(7) 0.75993(5) 0.49321(4) 0.0281(3) Uani 1 1 d . . . . .
I2 I 0.65819(8) 0.76546(6) 0.49879(4) 0.0324(3) Uani 1 1 d . . . . .
I3 I 0.75161(9) 0.74664(5) 0.38917(3) 0.0326(3) Uani 1 1 d . . . . .
I4A I 0.82086(10) 0.60056(8) 0.54356(5) 0.0383(3) Uani 0.92 1 d . . P . .
I4B I 0.8026(10) 0.5676(9) 0.5261(6) 0.036(4) Uani 0.08 1 d . . P . .
I5A I 0.63535(15) 0.58650(9) 0.43710(7) 0.0630(6) Uani 0.92 1 d . . P . .
I5B I 0.6619(12) 0.5785(8) 0.4131(7) 0.040(4) Uani 0.08 1 d . . P . .
I6 I 0.92533(11) 0.59620(6) 0.42904(5) 0.0490(4) Uani 1 1 d . . . . .
I7 I 0.64286(9) 0.92602(6) 0.41835(4) 0.0392(3) Uani 1 1 d . . . . .
I8 I 0.93965(9) 0.90739(5) 0.41952(4) 0.0334(3) Uani 1 1 d . . . . .
I9 I 0.80848(8) 0.92929(6) 0.52700(4) 0.0373(3) Uani 1 1 d . . . . .
I10 I 0.30260(8) 0.27203(5) 0.24933(4) 0.0302(3) Uani 1 1 d . . . . .
I11 I 0.57850(8) 0.28669(6) 0.25566(4) 0.0351(3) Uani 1 1 d . . . . .
I12 I 0.45334(9) 0.26386(6) 0.36042(4) 0.0344(3) Uani 1 1 d . . . . .
I13 I 0.32054(9) 0.10806(6) 0.32263(4) 0.0394(3) Uani 1 1 d . . . . .
I14 I 0.61498(9) 0.11170(7) 0.31202(4) 0.0443(3) Uani 1 1 d . . . . .
I15 I 0.42239(9) 0.11442(7) 0.20777(4) 0.0426(3) Uani 1 1 d . . . . .
I16 I 0.28029(9) 0.41396(6) 0.33382(4) 0.0350(3) Uani 1 1 d . . . . .
I17 I 0.56615(10) 0.44431(7) 0.34280(4) 0.0468(4) Uani 1 1 d . . . . .
I18 I 0.43044(10) 0.45167(6) 0.22770(4) 0.0411(3) Uani 1 1 d . . . . .
Tb1 Tb 0.45013(6) 0.23497(4) 0.77781(2) 0.02459(19) Uani 1 1 d . . . . .
Tb2 Tb 0.69640(6) 0.23591(4) 0.52797(2) 0.02277(18) Uani 1 1 d . . . . .
O1 O 0.4921(8) 0.3285(6) 0.8071(4) 0.032(3) Uani 1 1 d . . . . .
O2 O 0.3667(9) 0.3065(6) 0.7396(4) 0.041(3) Uani 1 1 d . . . . .
O3 O 0.5400(9) 0.2766(6) 0.7321(4) 0.040(3) Uani 1 1 d . . . . .
O4 O 0.3416(9) 0.2608(6) 0.8207(4) 0.034(3) Uani 1 1 d . . . . .
O5 O 0.4315(9) 0.1520(6) 0.8226(4) 0.038(3) Uani 1 1 d . . . . .
O6 O 0.5879(8) 0.2217(5) 0.8136(3) 0.031(3) Uani 1 1 d D . . . .
O7 O 0.5023(9) 0.1512(6) 0.7465(4) 0.035(3) Uani 1 1 d . . . . .
O8 O 0.3275(11) 0.1829(8) 0.7497(5) 0.061(3) Uani 1 1 d D . . . .
O9 O 0.7688(9) 0.1639(6) 0.4921(4) 0.035(3) Uani 1 1 d . . . . .
O10 O 0.5884(9) 0.1899(6) 0.4837(4) 0.038(3) Uani 1 1 d . . . . .
O11 O 0.6658(9) 0.1398(6) 0.5585(4) 0.036(3) Uani 1 1 d D . . . .
O12 O 0.8156(8) 0.2141(6) 0.5744(4) 0.034(3) Uani 1 1 d . . . . .
O13 O 0.5761(8) 0.2474(5) 0.5656(4) 0.032(3) Uani 1 1 d . . . . .
O14 O 0.7233(9) 0.3242(6) 0.5683(4) 0.034(3) Uani 1 1 d . . . . .
O15 O 0.6269(8) 0.3130(5) 0.4912(4) 0.030(3) Uani 1 1 d . . . . .
O16 O 0.8105(9) 0.2890(6) 0.4971(4) 0.038(3) Uani 1 1 d . . . . .
N1 N 0.4676(11) 0.4162(7) 0.8377(5) 0.034(4) Uani 1 1 d . . . . .
N2 N 0.2579(10) 0.3617(7) 0.7074(5) 0.031(4) Uani 1 1 d . . . . .
N3 N 0.5954(12) 0.3599(7) 0.7057(5) 0.037(4) Uani 1 1 d . . . . .
N4 N 0.2601(11) 0.2439(9) 0.8728(5) 0.041(4) Uani 1 1 d . . . . .
N5 N 0.4668(11) 0.0619(7) 0.8505(5) 0.034(4) Uani 1 1 d . . . . .
N6 N 0.6404(9) 0.2566(8) 0.8736(4) 0.037(4) Uani 1 1 d D . . . .
N7 N 0.5892(11) 0.0742(8) 0.7311(5) 0.038(4) Uani 1 1 d . . . . .
N8 N 0.2514(12) 0.1130(8) 0.7145(5) 0.061(3) Uani 1 1 d D . . . .
N9 N 0.8599(11) 0.0967(7) 0.4692(5) 0.035(4) Uani 1 1 d . . . . .
N10 N 0.5106(10) 0.1101(7) 0.4586(5) 0.033(4) Uani 1 1 d . . . . .
N11 N 0.7065(9) 0.0624(6) 0.5988(4) 0.032(4) Uani 1 1 d D . . . .
N12 N 0.9260(11) 0.2263(7) 0.6230(5) 0.037(2) Uani 1 1 d . . . . .
N13 N 0.5470(10) 0.2113(7) 0.6257(4) 0.031(4) Uani 1 1 d . . . . .
N14 N 0.6915(11) 0.4172(6) 0.5883(5) 0.031(4) Uani 1 1 d . . . . .
N15 N 0.5191(11) 0.3732(6) 0.4619(4) 0.029(3) Uani 1 1 d . . . . .
N16 N 0.8728(13) 0.3722(8) 0.4734(6) 0.048(3) Uani 1 1 d . . . . .
C1 C 0.4451(14) 0.3685(9) 0.8155(6) 0.041(5) Uani 1 1 d . . . . .
H1 H 0.3862 0.3661 0.8055 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4060(17) 0.4647(8) 0.8436(7) 0.052(6) Uani 1 1 d . . . . .
H2A H 0.3525 0.4590 0.8268 0.077 Uiso 1 1 calc R U . . .
H2B H 0.4324 0.5020 0.8374 0.077 Uiso 1 1 calc R U . . .
H2C H 0.3925 0.4652 0.8707 0.077 Uiso 1 1 calc R U . . .
C3 C 0.5589(15) 0.4214(9) 0.8534(6) 0.044(5) Uani 1 1 d . . . . .
H3A H 0.5678 0.3995 0.8776 0.066 Uiso 1 1 calc R U . . .
H3B H 0.5729 0.4626 0.8583 0.066 Uiso 1 1 calc R U . . .
H3C H 0.5965 0.4057 0.8346 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2888(15) 0.3158(10) 0.7278(7) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.2478 0.2873 0.7341 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3153(14) 0.4044(10) 0.6919(7) 0.048(3) Uani 1 1 d . . . . .
H5A H 0.3748 0.3976 0.7030 0.072 Uiso 1 1 calc R U . . .
H5B H 0.2970 0.4438 0.6986 0.072 Uiso 1 1 calc R U . . .
H5C H 0.3126 0.4004 0.6637 0.072 Uiso 1 1 calc R U . . .
C6 C 0.1652(14) 0.3671(10) 0.6949(7) 0.048(3) Uani 1 1 d . . . . .
H6A H 0.1362 0.3298 0.6988 0.072 Uiso 1 1 calc R U . . .
H6B H 0.1579 0.3776 0.6674 0.072 Uiso 1 1 calc R U . . .
H6C H 0.1396 0.3975 0.7102 0.072 Uiso 1 1 calc R U . . .
C7 C 0.5905(15) 0.3208(11) 0.7343(7) 0.048(3) Uani 1 1 d . . . . .
H7 H 0.6268 0.3263 0.7575 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6598(15) 0.4085(11) 0.7093(7) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.6849 0.4112 0.7361 0.072 Uiso 1 1 calc R U . . .
H8B H 0.6308 0.4453 0.7018 0.072 Uiso 1 1 calc R U . . .
H8C H 0.7058 0.4009 0.6923 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5389(15) 0.3575(11) 0.6693(6) 0.048(3) Uani 1 1 d . . . . .
H9A H 0.4913 0.3301 0.6722 0.072 Uiso 1 1 calc R U . . .
H9B H 0.5726 0.3444 0.6483 0.072 Uiso 1 1 calc R U . . .
H9C H 0.5152 0.3964 0.6633 0.072 Uiso 1 1 calc R U . . .
C10 C 0.2877(15) 0.2314(12) 0.8387(7) 0.053(4) Uani 1 1 d . . . . .
H10 H 0.2650 0.1971 0.8263 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2887(15) 0.2991(11) 0.8931(7) 0.053(4) Uani 1 1 d . . . . .
H11A H 0.3485 0.3078 0.8880 0.079 Uiso 1 1 calc R U . . .
H11B H 0.2854 0.2944 0.9210 0.079 Uiso 1 1 calc R U . . .
H11C H 0.2508 0.3312 0.8836 0.079 Uiso 1 1 calc R U . . .
C12 C 0.1969(15) 0.2072(12) 0.8898(7) 0.053(4) Uani 1 1 d . . . . .
H12A H 0.1801 0.1750 0.8721 0.079 Uiso 1 1 calc R U . . .
H12B H 0.1456 0.2305 0.8942 0.079 Uiso 1 1 calc R U . . .
H12C H 0.2224 0.1914 0.9145 0.079 Uiso 1 1 calc R U . . .
C13 C 0.4856(13) 0.1140(9) 0.8366(6) 0.035(5) Uani 1 1 d . . . . .
H13 H 0.5452 0.1239 0.8372 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3748(14) 0.0435(10) 0.8506(8) 0.049(6) Uani 1 1 d . . . . .
H14A H 0.3381 0.0689 0.8333 0.073 Uiso 1 1 calc R U . . .
H14B H 0.3569 0.0465 0.8769 0.073 Uiso 1 1 calc R U . . .
H14C H 0.3686 0.0030 0.8417 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5363(14) 0.0214(8) 0.8665(6) 0.037(5) Uani 1 1 d . . . . .
H15A H 0.5264 -0.0175 0.8551 0.055 Uiso 1 1 calc R U . . .
H15B H 0.5352 0.0188 0.8946 0.055 Uiso 1 1 calc R U . . .
H15C H 0.5928 0.0360 0.8603 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6505(12) 0.2412(9) 0.8373(4) 0.040(3) Uani 1 1 d D . . . .
H16 H 0.7064 0.2446 0.8283 0.048 Uiso 1 1 calc R U . . .
C17A C 0.7183(13) 0.2594(18) 0.9015(7) 0.040(3) Uani 0.55 1 d D . P . .
H17A H 0.7227 0.2235 0.9169 0.060 Uiso 0.55 1 calc R U P . .
H17B H 0.7137 0.2930 0.9187 0.060 Uiso 0.55 1 calc R U P . .
H17C H 0.7700 0.2636 0.8874 0.060 Uiso 0.55 1 calc R U P . .
C17B C 0.7097(17) 0.2907(16) 0.8953(8) 0.040(3) Uani 0.45 1 d D . P . .
H17D H 0.7213 0.2743 0.9214 0.060 Uiso 0.45 1 calc R U P . .
H17E H 0.6910 0.3314 0.8973 0.060 Uiso 0.45 1 calc R U P . .
H17F H 0.7625 0.2891 0.8818 0.060 Uiso 0.45 1 calc R U P . .
C18 C 0.5560(10) 0.2549(10) 0.8908(6) 0.040(3) Uani 1 1 d D . . . .
H18A H 0.5115 0.2387 0.8720 0.060 Uiso 1 1 calc R U . . .
H18B H 0.5396 0.2945 0.8978 0.060 Uiso 1 1 calc R U . . .
H18C H 0.5612 0.2303 0.9140 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5783(12) 0.1290(8) 0.7439(5) 0.029(4) Uani 1 1 d . . . . .
H19 H 0.6280 0.1520 0.7513 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6793(15) 0.0492(11) 0.7288(7) 0.050(6) Uani 1 1 d . . . . .
H20A H 0.7213 0.0812 0.7287 0.074 Uiso 1 1 calc R U . . .
H20B H 0.6806 0.0264 0.7050 0.074 Uiso 1 1 calc R U . . .
H20C H 0.6941 0.0240 0.7512 0.074 Uiso 1 1 calc R U . . .
C21 C 0.5126(16) 0.0348(10) 0.7199(8) 0.053(6) Uani 1 1 d . . . . .
H21A H 0.4980 0.0126 0.7426 0.080 Uiso 1 1 calc R U . . .
H21B H 0.5275 0.0077 0.6996 0.080 Uiso 1 1 calc R U . . .
H21C H 0.4627 0.0585 0.7102 0.080 Uiso 1 1 calc R U . . .
C22 C 0.2890(15) 0.1662(9) 0.7182(7) 0.061(3) Uani 1 1 d D . . . .
H22 H 0.2863 0.1916 0.6965 0.073 Uiso 1 1 calc R U . . .
C23A C 0.221(3) 0.0961(14) 0.6747(6) 0.061(3) Uani 0.55 1 d D . P . .
H23A H 0.1683 0.1178 0.6664 0.091 Uiso 0.55 1 calc R U P . .
H23B H 0.2089 0.0541 0.6738 0.091 Uiso 0.55 1 calc R U P . .
H23C H 0.2661 0.1051 0.6575 0.091 Uiso 0.55 1 calc R U P . .
C23B C 0.180(2) 0.1106(16) 0.6824(9) 0.061(3) Uani 0.45 1 d D . P . .
H23D H 0.1274 0.1288 0.6910 0.091 Uiso 0.45 1 calc R U P . .
H23E H 0.1673 0.0699 0.6753 0.091 Uiso 0.45 1 calc R U P . .
H23F H 0.1973 0.1317 0.6598 0.091 Uiso 0.45 1 calc R U P . .
C24 C 0.2438(16) 0.0710(10) 0.7455(6) 0.061(3) Uani 1 1 d D . . . .
H24A H 0.3000 0.0523 0.7521 0.091 Uiso 1 1 calc R U . . .
H24B H 0.2008 0.0413 0.7370 0.091 Uiso 1 1 calc R U . . .
H24C H 0.2254 0.0912 0.7683 0.091 Uiso 1 1 calc R U . . .
C25 C 0.8441(13) 0.1451(9) 0.4906(6) 0.032(4) Uani 1 1 d . . . . .
H25 H 0.8910 0.1648 0.5044 0.038 Uiso 1 1 calc R U . . .
C26 C 0.9498(13) 0.0746(12) 0.4664(8) 0.060(7) Uani 1 1 d . . . . .
H26A H 0.9899 0.0953 0.4851 0.090 Uiso 1 1 calc R U . . .
H26B H 0.9666 0.0814 0.4402 0.090 Uiso 1 1 calc R U . . .
H26C H 0.9519 0.0327 0.4721 0.090 Uiso 1 1 calc R U . . .
C27 C 0.7870(12) 0.0631(10) 0.4476(7) 0.045(6) Uani 1 1 d . . . . .
H27A H 0.7315 0.0756 0.4564 0.068 Uiso 1 1 calc R U . . .
H27B H 0.7950 0.0212 0.4525 0.068 Uiso 1 1 calc R U . . .
H27C H 0.7870 0.0706 0.4198 0.068 Uiso 1 1 calc R U . . .
C28 C 0.5394(11) 0.1467(7) 0.4875(6) 0.027(4) Uani 1 1 d . . . . .
H28 H 0.5213 0.1393 0.5125 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5368(16) 0.1162(9) 0.4190(7) 0.048(6) Uani 1 1 d . . . . .
H29A H 0.5808 0.1468 0.4186 0.071 Uiso 1 1 calc R U . . .
H29B H 0.4862 0.1267 0.4014 0.071 Uiso 1 1 calc R U . . .
H29C H 0.5608 0.0792 0.4108 0.071 Uiso 1 1 calc R U . . .
C30 C 0.4475(13) 0.0600(10) 0.4652(7) 0.043(5) Uani 1 1 d . . . . .
H30A H 0.4343 0.0599 0.4923 0.065 Uiso 1 1 calc R U . . .
H30B H 0.4742 0.0227 0.4591 0.065 Uiso 1 1 calc R U . . .
H30C H 0.3939 0.0654 0.4484 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7207(11) 0.1026(7) 0.5730(5) 0.037(3) Uani 1 1 d D . . . .
H31 H 0.7770 0.1040 0.5643 0.044 Uiso 1 1 calc R U . . .
C32A C 0.6178(11) 0.0487(14) 0.6080(10) 0.037(3) Uani 0.55 1 d D . P . .
H32A H 0.5769 0.0754 0.5939 0.055 Uiso 0.55 1 calc R U P . .
H32B H 0.6138 0.0531 0.6359 0.055 Uiso 0.55 1 calc R U P . .
H32C H 0.6036 0.0084 0.6003 0.055 Uiso 0.55 1 calc R U P . .
C32B C 0.6333(17) 0.0707(15) 0.6233(9) 0.037(3) Uani 0.45 1 d D . P . .
H32D H 0.5988 0.1045 0.6139 0.055 Uiso 0.45 1 calc R U P . .
H32E H 0.6562 0.0775 0.6501 0.055 Uiso 0.45 1 calc R U P . .
H32F H 0.5968 0.0358 0.6219 0.055 Uiso 0.45 1 calc R U P . .
C33 C 0.7772(10) 0.0252(8) 0.6166(6) 0.037(3) Uani 1 1 d D . . . .
H33A H 0.8261 0.0259 0.6005 0.055 Uiso 1 1 calc R U . . .
H33B H 0.7564 -0.0150 0.6186 0.055 Uiso 1 1 calc R U . . .
H33C H 0.7961 0.0400 0.6425 0.055 Uiso 1 1 calc R U . . .
C34 C 0.8846(13) 0.2412(9) 0.5882(6) 0.037(2) Uani 1 1 d . . . . .
H34 H 0.9070 0.2720 0.5738 0.044 Uiso 1 1 calc R U . . .
C35 C 0.8952(13) 0.1778(9) 0.6473(6) 0.037(2) Uani 1 1 d . . . . .
H35A H 0.8348 0.1685 0.6387 0.055 Uiso 1 1 calc R U . . .
H35B H 0.8993 0.1899 0.6745 0.055 Uiso 1 1 calc R U . . .
H35C H 0.9313 0.1432 0.6446 0.055 Uiso 1 1 calc R U . . .
C36 C 1.0097(13) 0.2542(9) 0.6356(6) 0.037(2) Uani 1 1 d . . . . .
H36A H 1.0503 0.2247 0.6468 0.055 Uiso 1 1 calc R U . . .
H36B H 1.0009 0.2842 0.6550 0.055 Uiso 1 1 calc R U . . .
H36C H 1.0336 0.2723 0.6133 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5246(13) 0.2291(8) 0.5892(5) 0.027(4) Uani 1 1 d . . . . .
H37 H 0.4649 0.2278 0.5804 0.032 Uiso 1 1 calc R U . . .
C38 C 0.6401(14) 0.2168(11) 0.6429(6) 0.048(6) Uani 1 1 d . . . . .
H38A H 0.6654 0.1779 0.6468 0.072 Uiso 1 1 calc R U . . .
H38B H 0.6416 0.2372 0.6677 0.072 Uiso 1 1 calc R U . . .
H38C H 0.6735 0.2390 0.6251 0.072 Uiso 1 1 calc R U . . .
C39 C 0.4858(14) 0.1879(9) 0.6517(5) 0.037(5) Uani 1 1 d . . . . .
H39A H 0.4309 0.1786 0.6368 0.056 Uiso 1 1 calc R U . . .
H39B H 0.4756 0.2171 0.6715 0.056 Uiso 1 1 calc R U . . .
H39C H 0.5099 0.1525 0.6643 0.056 Uiso 1 1 calc R U . . .
C40 C 0.6668(13) 0.3638(8) 0.5732(5) 0.029(4) Uani 1 1 d . . . . .
H40 H 0.6073 0.3561 0.5662 0.034 Uiso 1 1 calc R U . . .
C41 C 0.7809(12) 0.4334(9) 0.6025(7) 0.041(5) Uani 1 1 d . . . . .
H41A H 0.7849 0.4377 0.6307 0.062 Uiso 1 1 calc R U . . .
H41B H 0.7962 0.4704 0.5907 0.062 Uiso 1 1 calc R U . . .
H41C H 0.8209 0.4029 0.5955 0.062 Uiso 1 1 calc R U . . .
C42 C 0.6222(16) 0.4637(10) 0.5891(7) 0.051(6) Uani 1 1 d . . . . .
H42A H 0.5663 0.4476 0.5788 0.077 Uiso 1 1 calc R U . . .
H42B H 0.6372 0.4970 0.5732 0.077 Uiso 1 1 calc R U . . .
H42C H 0.6183 0.4767 0.6158 0.077 Uiso 1 1 calc R U . . .
C43 C 0.5521(11) 0.3202(7) 0.4735(5) 0.023(4) Uani 1 1 d . . . . .
H43 H 0.5171 0.2867 0.4681 0.028 Uiso 1 1 calc R U . . .
C44 C 0.4292(13) 0.3789(8) 0.4435(6) 0.032(4) Uani 1 1 d . . . . .
H44A H 0.4308 0.3921 0.4166 0.048 Uiso 1 1 calc R U . . .
H44B H 0.3975 0.4075 0.4578 0.048 Uiso 1 1 calc R U . . .
H44C H 0.3999 0.3410 0.4437 0.048 Uiso 1 1 calc R U . . .
C45 C 0.5714(17) 0.4285(10) 0.4688(8) 0.058(7) Uani 1 1 d . . . . .
H45A H 0.6251 0.4196 0.4848 0.087 Uiso 1 1 calc R U . . .
H45B H 0.5375 0.4570 0.4821 0.087 Uiso 1 1 calc R U . . .
H45C H 0.5854 0.4446 0.4439 0.087 Uiso 1 1 calc R U . . .
C46 C 0.8271(15) 0.3428(10) 0.4985(7) 0.048(3) Uani 1 1 d . . . . .
H46 H 0.8056 0.3645 0.5189 0.057 Uiso 1 1 calc R U . . .
C47 C 0.9090(16) 0.3438(10) 0.4412(7) 0.048(3) Uani 1 1 d . . . . .
H47A H 0.9069 0.3014 0.4446 0.071 Uiso 1 1 calc R U . . .
H47B H 0.9693 0.3561 0.4402 0.071 Uiso 1 1 calc R U . . .
H47C H 0.8754 0.3546 0.4170 0.071 Uiso 1 1 calc R U . . .
C48 C 0.8895(16) 0.4359(10) 0.4778(7) 0.048(3) Uani 1 1 d . . . . .
H48A H 0.8532 0.4520 0.4970 0.071 Uiso 1 1 calc R U . . .
H48B H 0.8755 0.4554 0.4529 0.071 Uiso 1 1 calc R U . . .
H48C H 0.9507 0.4423 0.4864 0.071 Uiso 1 1 calc R U . . .
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'
Tb Tb -0.1723 4.1537 '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'
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
I5A Bi1 I6 97.61(9) . . ?
I5A Bi1 I4B 80.1(4) . . ?
I6 Bi1 I4B 84.8(3) . . ?
I5A Bi1 I4A 95.42(7) . . ?
I6 Bi1 I4A 93.56(7) . . ?
I4B Bi1 I4A 18.8(5) . . ?
I5A Bi1 I5B 17.9(4) . . ?
I6 Bi1 I5B 82.6(4) . . ?
I4B Bi1 I5B 88.4(6) . . ?
I4A Bi1 I5B 106.1(4) . . ?
I5A Bi1 I3 90.37(7) . . ?
I6 Bi1 I3 91.45(7) . . ?
I4B Bi1 I3 169.2(5) . . ?
I4A Bi1 I3 171.78(5) . . ?
I5B Bi1 I3 81.0(4) . . ?
I5A Bi1 I1 172.60(6) . . ?
I6 Bi1 I1 87.37(8) . . ?
I4B Bi1 I1 105.9(4) . . ?
I4A Bi1 I1 89.71(7) . . ?
I5B Bi1 I1 161.7(4) . . ?
I3 Bi1 I1 84.01(6) . . ?
I5A Bi1 I2 93.18(9) . . ?
I6 Bi1 I2 165.47(4) . . ?
I4B Bi1 I2 106.7(4) . . ?
I4A Bi1 I2 95.09(7) . . ?
I5B Bi1 I2 106.1(4) . . ?
I3 Bi1 I2 78.73(7) . . ?
I1 Bi1 I2 81.02(7) . . ?
I9 Bi2 I8 93.43(6) . . ?
I9 Bi2 I7 91.58(7) . . ?
I8 Bi2 I7 97.63(8) . . ?
I9 Bi2 I1 93.20(7) . . ?
I8 Bi2 I1 84.70(7) . . ?
I7 Bi2 I1 174.55(4) . . ?
I9 Bi2 I2 91.19(7) . . ?
I8 Bi2 I2 167.56(4) . . ?
I7 Bi2 I2 93.77(8) . . ?
I1 Bi2 I2 83.52(7) . . ?
I9 Bi2 I3 170.22(4) . . ?
I8 Bi2 I3 95.56(6) . . ?
I7 Bi2 I3 91.01(7) . . ?
I1 Bi2 I3 83.85(7) . . ?
I2 Bi2 I3 79.23(7) . . ?
I13 Bi3 I15 93.15(7) . . ?
I13 Bi3 I14 98.23(8) . . ?
I15 Bi3 I14 94.54(6) . . ?
I13 Bi3 I12 85.06(7) . . ?
I15 Bi3 I12 169.93(5) . . ?
I14 Bi3 I12 95.53(6) . . ?
I13 Bi3 I10 91.68(8) . . ?
I15 Bi3 I10 87.31(6) . . ?
I14 Bi3 I10 169.78(4) . . ?
I12 Bi3 I10 82.84(6) . . ?
I13 Bi3 I11 165.23(4) . . ?
I15 Bi3 I11 99.14(7) . . ?
I14 Bi3 I11 88.99(8) . . ?
I12 Bi3 I11 81.41(7) . . ?
I10 Bi3 I11 80.80(7) . . ?
I16 Bi4A I17 95.21(8) . . ?
I16 Bi4A I18 99.03(7) . . ?
I17 Bi4A I18 91.30(8) . . ?
I16 Bi4A I12 89.12(7) . . ?
I17 Bi4A I12 92.40(8) . . ?
I18 Bi4A I12 170.70(6) . . ?
I16 Bi4A I11 165.70(5) . . ?
I17 Bi4A I11 96.01(8) . . ?
I18 Bi4A I11 89.55(7) . . ?
I12 Bi4A I11 81.58(7) . . ?
I16 Bi4A I10 87.97(7) . . ?
I17 Bi4A I10 173.57(6) . . ?
I18 Bi4A I10 93.72(8) . . ?
I12 Bi4A I10 82.04(7) . . ?
I11 Bi4A I10 80.03(7) . . ?
I11 Bi4B I17 104.1(4) . . ?
I11 Bi4B I12 91.3(3) . . ?
I17 Bi4B I12 95.4(4) . . ?
I11 Bi4B I18 93.7(4) . . ?
I17 Bi4B I18 87.6(3) . . ?
I12 Bi4B I18 173.4(4) . . ?
I11 Bi4B I10 86.1(3) . . ?
I17 Bi4B I10 169.8(4) . . ?
I12 Bi4B I10 85.0(3) . . ?
I18 Bi4B I10 90.9(3) . . ?
I11 Bi4B I16 168.3(5) . . ?
I17 Bi4B I16 87.5(3) . . ?
I12 Bi4B I16 85.7(3) . . ?
I18 Bi4B I16 88.5(3) . . ?
I10 Bi4B I16 82.3(3) . . ?
Bi2 I1 Bi1 82.74(8) . . ?
Bi2 I2 Bi1 81.70(7) . . ?
Bi1 I3 Bi2 80.92(8) . . ?
I4B I4A Bi1 78.2(10) . . ?
I4A I4B Bi1 83.0(10) . . ?
I5B I5A Bi1 91.0(9) . . ?
I5A I5B Bi1 71.1(9) . . ?
Bi3 I10 Bi4B 75.3(2) . . ?
Bi3 I10 Bi4A 82.00(8) . . ?
Bi4B I10 Bi4A 7.26(18) . . ?
Bi4B I11 Bi4A 3.0(3) . . ?
Bi4B I11 Bi3 80.0(3) . . ?
Bi4A I11 Bi3 81.57(7) . . ?
Bi4B I12 Bi4A 6.9(2) . . ?
Bi4B I12 Bi3 78.5(2) . . ?
Bi4A I12 Bi3 83.07(8) . . ?
Bi4A I16 Bi4B 3.5(2) . . ?
Bi4A I17 Bi4B 7.9(2) . . ?
Bi4A I18 Bi4B 7.1(2) . . ?
O8 Tb1 O7 72.5(5) . . ?
O8 Tb1 O6 142.4(5) . . ?
O7 Tb1 O6 79.1(4) . . ?
O8 Tb1 O3 114.7(6) . . ?
O7 Tb1 O3 77.2(5) . . ?
O6 Tb1 O3 81.4(5) . . ?
O8 Tb1 O2 75.2(6) . . ?
O7 Tb1 O2 119.0(5) . . ?
O6 Tb1 O2 141.5(5) . . ?
O3 Tb1 O2 71.4(5) . . ?
O8 Tb1 O4 78.6(5) . . ?
O7 Tb1 O4 139.5(5) . . ?
O6 Tb1 O4 110.4(5) . . ?
O3 Tb1 O4 141.9(5) . . ?
O2 Tb1 O4 78.7(5) . . ?
O8 Tb1 O1 141.9(5) . . ?
O7 Tb1 O1 144.2(5) . . ?
O6 Tb1 O1 72.7(4) . . ?
O3 Tb1 O1 77.1(5) . . ?
O2 Tb1 O1 75.1(5) . . ?
O4 Tb1 O1 72.7(4) . . ?
O8 Tb1 O5 75.0(6) . . ?
O7 Tb1 O5 74.4(5) . . ?
O6 Tb1 O5 74.1(5) . . ?
O3 Tb1 O5 145.4(5) . . ?
O2 Tb1 O5 140.9(5) . . ?
O4 Tb1 O5 71.1(5) . . ?
O1 Tb1 O5 116.9(5) . . ?
O15 Tb2 O13 82.7(5) . . ?
O15 Tb2 O12 143.2(4) . . ?
O13 Tb2 O12 104.4(5) . . ?
O15 Tb2 O9 116.2(5) . . ?
O13 Tb2 O9 141.5(5) . . ?
O12 Tb2 O9 80.7(5) . . ?
O15 Tb2 O10 74.2(4) . . ?
O13 Tb2 O10 82.2(5) . . ?
O12 Tb2 O10 142.0(4) . . ?
O9 Tb2 O10 72.5(5) . . ?
O15 Tb2 O16 73.1(5) . . ?
O13 Tb2 O16 143.9(4) . . ?
O12 Tb2 O16 81.7(5) . . ?
O9 Tb2 O16 74.3(5) . . ?
O10 Tb2 O16 115.0(5) . . ?
O15 Tb2 O14 75.1(4) . . ?
O13 Tb2 O14 72.6(4) . . ?
O12 Tb2 O14 73.0(5) . . ?
O9 Tb2 O14 142.3(5) . . ?
O10 Tb2 O14 142.2(5) . . ?
O16 Tb2 O14 75.6(5) . . ?
O15 Tb2 O11 141.7(4) . . ?
O13 Tb2 O11 71.3(4) . . ?
O12 Tb2 O11 72.3(4) . . ?
O9 Tb2 O11 74.4(5) . . ?
O10 Tb2 O11 74.9(5) . . ?
O16 Tb2 O11 141.8(4) . . ?
O14 Tb2 O11 120.5(5) . . ?
C1 O1 Tb1 128.1(12) . . ?
C4 O2 Tb1 138.4(14) . . ?
C7 O3 Tb1 131.6(14) . . ?
C10 O4 Tb1 133.9(14) . . ?
C13 O5 Tb1 130.7(13) . . ?
C16 O6 Tb1 150.5(13) . . ?
C19 O7 Tb1 134.1(12) . . ?
C22 O8 Tb1 144.0(17) . . ?
C25 O9 Tb2 137.6(12) . . ?
C28 O10 Tb2 131.8(13) . . ?
C31 O11 Tb2 127.5(11) . . ?
C34 O12 Tb2 135.6(13) . . ?
C37 O13 Tb2 152.5(12) . . ?
C40 O14 Tb2 124.8(12) . . ?
C43 O15 Tb2 134.8(11) . . ?
C46 O16 Tb2 128.1(14) . . ?
C1 N1 C3 117.6(18) . . ?
C1 N1 C2 122.7(18) . . ?
C3 N1 C2 119.5(17) . . ?
C4 N2 C5 121.6(18) . . ?
C4 N2 C6 121.3(17) . . ?
C5 N2 C6 116.6(16) . . ?
C7 N3 C9 122.7(19) . . ?
C7 N3 C8 121.1(19) . . ?
C9 N3 C8 116.2(17) . . ?
C10 N4 C12 121(2) . . ?
C10 N4 C11 120(2) . . ?
C12 N4 C11 118.7(18) . . ?
C13 N5 C14 119.7(18) . . ?
C13 N5 C15 121.4(18) . . ?
C14 N5 C15 118.9(17) . . ?
C16 N6 C17A 118.3(15) . . ?
C16 N6 C17B 118.9(15) . . ?
C17A N6 C17B 29.6(8) . . ?
C16 N6 C18 123.7(14) . . ?
C17A N6 C18 115.7(13) . . ?
C17B N6 C18 115.6(14) . . ?
C19 N7 C21 121.5(17) . . ?
C19 N7 C20 120.7(18) . . ?
C21 N7 C20 117.7(17) . . ?
C22 N8 C24 126.0(18) . . ?
C22 N8 C23A 115.2(16) . . ?
C24 N8 C23A 118.7(15) . . ?
C22 N8 C23B 112.7(16) . . ?
C24 N8 C23B 114.9(16) . . ?
C23A N8 C23B 30.8(8) . . ?
C25 N9 C26 121.5(17) . . ?
C25 N9 C27 121.3(16) . . ?
C26 N9 C27 117.1(16) . . ?
C28 N10 C29 122.2(17) . . ?
C28 N10 C30 121.6(17) . . ?
C29 N10 C30 116.3(16) . . ?
C31 N11 C32A 120.8(14) . . ?
C31 N11 C33 121.7(13) . . ?
C32A N11 C33 117.3(13) . . ?
C31 N11 C32B 118.7(14) . . ?
C32A N11 C32B 29.6(8) . . ?
C33 N11 C32B 114.2(14) . . ?
C34 N12 C36 119.1(17) . . ?
C34 N12 C35 122.5(17) . . ?
C36 N12 C35 118.1(16) . . ?
C37 N13 C39 124.2(17) . . ?
C37 N13 C38 120.1(17) . . ?
C39 N13 C38 115.7(16) . . ?
C40 N14 C41 125.0(17) . . ?
C40 N14 C42 117.4(17) . . ?
C41 N14 C42 117.6(16) . . ?
C43 N15 C44 121.3(15) . . ?
C43 N15 C45 121.1(17) . . ?
C44 N15 C45 117.5(16) . . ?
C46 N16 C47 122(2) . . ?
C46 N16 C48 121(2) . . ?
C47 N16 C48 116.4(18) . . ?
O1 C1 N1 127.4(19) . . ?
O1 C1 H1 116.3 . . ?
N1 C1 H1 116.3 . . ?
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 . . ?
O2 C4 N2 127(2) . . ?
O2 C4 H4 116.7 . . ?
N2 C4 H4 116.7 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 N3 124(2) . . ?
O3 C7 H7 118.1 . . ?
N3 C7 H7 118.1 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
O4 C10 N4 127(2) . . ?
O4 C10 H10 116.6 . . ?
N4 C10 H10 116.6 . . ?
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 126.5(19) . . ?
O5 C13 H13 116.7 . . ?
N5 C13 H13 116.7 . . ?
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 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 N6 123.2(17) . . ?
O6 C16 H16 118.4 . . ?
N6 C16 H16 118.4 . . ?
N6 C17A H17A 109.5 . . ?
N6 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
N6 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N6 C17B H17D 109.5 . . ?
N6 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N6 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 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 122.0(17) . . ?
O7 C19 H19 119.0 . . ?
N7 C19 H19 119.0 . . ?
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 C22 N8 122(2) . . ?
O8 C22 H22 119.2 . . ?
N8 C22 H22 119.2 . . ?
N8 C23A H23A 109.5 . . ?
N8 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
N8 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N8 C23B H23D 109.5 . . ?
N8 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
N8 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C25 N9 120.9(17) . . ?
O9 C25 H25 119.5 . . ?
N9 C25 H25 119.5 . . ?
N9 C26 H26A 109.5 . . ?
N9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N9 C27 H27A 109.5 . . ?
N9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 C28 N10 124.8(19) . . ?
O10 C28 H28 117.6 . . ?
N10 C28 H28 117.6 . . ?
N10 C29 H29A 109.5 . . ?
N10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O11 C31 N11 126.1(15) . . ?
O11 C31 H31 117.0 . . ?
N11 C31 H31 117.0 . . ?
N11 C32A H32A 109.5 . . ?
N11 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
N11 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N11 C32B H32D 109.5 . . ?
N11 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
N11 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N11 C33 H33A 109.5 . . ?
N11 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N11 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O12 C34 N12 121.3(19) . . ?
O12 C34 H34 119.4 . . ?
N12 C34 H34 119.4 . . ?
N12 C35 H35A 109.5 . . ?
N12 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N12 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N12 C36 H36A 109.5 . . ?
N12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O13 C37 N13 125.7(18) . . ?
O13 C37 H37 117.1 . . ?
N13 C37 H37 117.1 . . ?
N13 C38 H38A 109.5 . . ?
N13 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N13 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N13 C39 H39A 109.5 . . ?
N13 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N13 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O14 C40 N14 120.8(18) . . ?
O14 C40 H40 119.6 . . ?
N14 C40 H40 119.6 . . ?
N14 C41 H41A 109.5 . . ?
N14 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N14 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N14 C42 H42A 109.5 . . ?
N14 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N14 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O15 C43 N15 124.1(15) . . ?
O15 C43 H43 117.9 . . ?
N15 C43 H43 117.9 . . ?
N15 C44 H44A 109.5 . . ?
N15 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N15 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N15 C45 H45A 109.5 . . ?
N15 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N15 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O16 C46 N16 125(2) . . ?
O16 C46 H46 117.3 . . ?
N16 C46 H46 117.3 . . ?
N16 C47 H47A 109.5 . . ?
N16 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N16 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N16 C48 H48A 109.5 . . ?
N16 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N16 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 I5A 2.949(3) . ?
Bi1 I6 2.951(2) . ?
Bi1 I4B 2.952(16) . ?
Bi1 I4A 2.993(3) . ?
Bi1 I5B 3.118(16) . ?
Bi1 I3 3.221(3) . ?
Bi1 I1 3.224(2) . ?
Bi1 I2 3.279(2) . ?
Bi2 I9 2.963(2) . ?
Bi2 I8 2.998(2) . ?
Bi2 I7 3.009(2) . ?
Bi2 I1 3.167(2) . ?
Bi2 I2 3.177(2) . ?
Bi2 I3 3.288(3) . ?
Bi3 I13 2.976(2) . ?
Bi3 I15 2.980(3) . ?
Bi3 I14 2.997(2) . ?
Bi3 I12 3.205(3) . ?
Bi3 I10 3.208(2) . ?
Bi3 I11 3.253(2) . ?
Bi4A I16 2.951(3) . ?
Bi4A I17 2.975(2) . ?
Bi4A I18 2.983(3) . ?
Bi4A I12 3.199(3) . ?
Bi4A I11 3.248(3) . ?
Bi4A I10 3.265(2) . ?
Bi4B I11 2.867(11) . ?
Bi4B I17 3.003(13) . ?
Bi4B I12 3.023(13) . ?
Bi4B I18 3.148(12) . ?
Bi4B I10 3.252(13) . ?
Bi4B I16 3.316(11) . ?
I4A I4B 0.97(2) . ?
I5A I5B 0.96(2) . ?
Tb1 O8 2.331(16) . ?
Tb1 O7 2.333(13) . ?
Tb1 O6 2.343(11) . ?
Tb1 O3 2.349(14) . ?
Tb1 O2 2.361(14) . ?
Tb1 O4 2.367(13) . ?
Tb1 O1 2.387(12) . ?
Tb1 O5 2.437(13) . ?
Tb2 O15 2.331(12) . ?
Tb2 O13 2.333(13) . ?
Tb2 O12 2.345(13) . ?
Tb2 O9 2.355(13) . ?
Tb2 O10 2.362(14) . ?
Tb2 O16 2.417(14) . ?
Tb2 O14 2.425(13) . ?
Tb2 O11 2.456(13) . ?
O1 C1 1.20(2) . ?
O2 C4 1.23(3) . ?
O3 C7 1.25(3) . ?
O4 C10 1.25(3) . ?
O5 C13 1.25(2) . ?
O6 C16 1.267(14) . ?
O7 C19 1.27(2) . ?
O8 C22 1.231(16) . ?
O9 C25 1.22(2) . ?
O10 C28 1.24(2) . ?
O11 C31 1.249(15) . ?
O12 C34 1.27(2) . ?
O13 C37 1.24(2) . ?
O14 C40 1.25(2) . ?
O15 C43 1.25(2) . ?
O16 C46 1.23(3) . ?
N1 C1 1.33(3) . ?
N1 C3 1.44(3) . ?
N1 C2 1.46(3) . ?
N2 C4 1.30(3) . ?
N2 C5 1.43(2) . ?
N2 C6 1.44(3) . ?
N3 C7 1.32(3) . ?
N3 C9 1.44(3) . ?
N3 C8 1.46(3) . ?
N4 C10 1.30(3) . ?
N4 C12 1.42(3) . ?
N4 C11 1.46(3) . ?
N5 C13 1.30(3) . ?
N5 C14 1.46(3) . ?
N5 C15 1.46(2) . ?
N6 C16 1.303(15) . ?
N6 C17A 1.449(15) . ?
N6 C17B 1.450(15) . ?
N6 C18 1.455(15) . ?
N7 C19 1.32(2) . ?
N7 C21 1.48(3) . ?
N7 C20 1.49(2) . ?
N8 C22 1.326(16) . ?
N8 C24 1.426(16) . ?
N8 C23A 1.439(16) . ?
N8 C23B 1.474(16) . ?
N9 C25 1.34(2) . ?
N9 C26 1.46(3) . ?
N9 C27 1.48(2) . ?
N10 C28 1.33(2) . ?
N10 C29 1.44(3) . ?
N10 C30 1.51(2) . ?
N11 C31 1.290(14) . ?
N11 C32A 1.441(15) . ?
N11 C33 1.450(14) . ?
N11 C32B 1.456(15) . ?
N12 C34 1.33(3) . ?
N12 C36 1.45(2) . ?
N12 C35 1.47(2) . ?
N13 C37 1.32(2) . ?
N13 C39 1.44(2) . ?
N13 C38 1.49(2) . ?
N14 C40 1.34(2) . ?
N14 C41 1.45(2) . ?
N14 C42 1.48(3) . ?
N15 C43 1.34(2) . ?
N15 C44 1.46(2) . ?
N15 C45 1.48(3) . ?
N16 C46 1.32(3) . ?
N16 C47 1.42(3) . ?
N16 C48 1.46(3) . ?
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 . ?
C4 H4 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
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 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 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 . ?
C22 H22 0.9300 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 N1 167.9(15) . . . . ?
C3 N1 C1 O1 1(3) . . . . ?
C2 N1 C1 O1 175(2) . . . . ?
Tb1 O2 C4 N2 177.2(15) . . . . ?
C5 N2 C4 O2 8(4) . . . . ?
C6 N2 C4 O2 179(2) . . . . ?
Tb1 O3 C7 N3 -137.4(19) . . . . ?
C9 N3 C7 O3 3(4) . . . . ?
C8 N3 C7 O3 -176(2) . . . . ?
Tb1 O4 C10 N4 147.2(18) . . . . ?
C12 N4 C10 O4 179(2) . . . . ?
C11 N4 C10 O4 4(4) . . . . ?
Tb1 O5 C13 N5 -158.1(15) . . . . ?
C14 N5 C13 O5 0(3) . . . . ?
C15 N5 C13 O5 -179.4(18) . . . . ?
Tb1 O6 C16 N6 62(4) . . . . ?
C17A N6 C16 O6 160(2) . . . . ?
C17B N6 C16 O6 -166(2) . . . . ?
C18 N6 C16 O6 -2(3) . . . . ?
Tb1 O7 C19 N7 165.7(13) . . . . ?
C21 N7 C19 O7 -2(3) . . . . ?
C20 N7 C19 O7 -179.3(18) . . . . ?
Tb1 O8 C22 N8 141(2) . . . . ?
C24 N8 C22 O8 5(4) . . . . ?
C23A N8 C22 O8 -171(3) . . . . ?
C23B N8 C22 O8 156(3) . . . . ?
Tb2 O9 C25 N9 171.2(13) . . . . ?
C26 N9 C25 O9 179(2) . . . . ?
C27 N9 C25 O9 -2(3) . . . . ?
Tb2 O10 C28 N10 -149.5(14) . . . . ?
C29 N10 C28 O10 2(3) . . . . ?
C30 N10 C28 O10 -177.1(17) . . . . ?
Tb2 O11 C31 N11 157.5(15) . . . . ?
C32A N11 C31 O11 13(3) . . . . ?
C33 N11 C31 O11 -173.7(19) . . . . ?
C32B N11 C31 O11 -21(3) . . . . ?
Tb2 O12 C34 N12 158.0(14) . . . . ?
C36 N12 C34 O12 173.5(18) . . . . ?
C35 N12 C34 O12 1(3) . . . . ?
Tb2 O13 C37 N13 60(4) . . . . ?
C39 N13 C37 O13 -177.2(18) . . . . ?
C38 N13 C37 O13 5(3) . . . . ?
Tb2 O14 C40 N14 -164.7(12) . . . . ?
C41 N14 C40 O14 -4(3) . . . . ?
C42 N14 C40 O14 173.6(18) . . . . ?
Tb2 O15 C43 N15 163.7(12) . . . . ?
C44 N15 C43 O15 -176.3(17) . . . . ?
C45 N15 C43 O15 1(3) . . . . ?
Tb2 O16 C46 N16 -160.7(17) . . . . ?
C47 N16 C46 O16 0(4) . . . . ?
C48 N16 C46 O16 -179(2) . . . . ?
