#------------------------------------------------------------------------------
#$Date: 2019-11-25 13:11:37 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/05/4130528.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_4130528
loop_
_publ_author_name
'Lichtenberger, Niels'
'Wilson, Robert J.'
'Eulenstein, Armin R.'
'Massa, Werner'
'Clérac, Rodolphe'
'Weigend, Florian'
'Dehnen, Stefanie'
_publ_section_title
;
 Main Group Metal-Actinide Magnetic Coupling and Structural Response Upon
 U(4+) Inclusion Into Bi, Tl/Bi, or Pb/Bi Cages.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9033
_journal_page_last               9036
_journal_paper_doi               10.1021/jacs.6b04363
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
;
2(C18 H36 N2 O6 K), C20 H44 N4 O6 K, U Bi11 Tl2, C7 H8
;
_chemical_formula_sum            'C63 H124 Bi11 K3 N8 O18 Tl2 U'
_chemical_formula_weight         4344.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.917(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6092(4)
_cell_length_b                   21.8659(5)
_cell_length_c                   16.3877(5)
_cell_measurement_reflns_used    32936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.40
_cell_volume                     5008.4(2)
_computing_cell_refinement       'XAREA 1.66 (Stoe 2013)'
_computing_data_collection       'XAREA 1.66 (Stoe 2013)'
_computing_data_reduction        'XAREA 1.66 (Stoe 2013)'
_computing_molecular_graphics    'DIAMOND 3.2k (Brandenburg 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39094
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.646
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    24.239
_exptl_absorpt_correction_T_max  0.0938
_exptl_absorpt_correction_T_min  0.0173
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Coppens et al. (1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.899
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.511
_refine_diff_density_min         -3.097
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9084
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0560
_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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6799
_reflns_number_total             9084
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b04363_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4130528
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
U U 0.74962(6) 0.2500 0.66109(5) 0.04724(19) Uani 1 2 d DS T P . .
Bi1 Bi 0.82270(8) 0.15660(5) 0.81936(9) 0.0590(3) Uani 0.884(4) 1 d D . P . .
Tl1A Tl 0.8442(7) 0.1430(4) 0.8452(6) 0.0590(3) Uani 0.116(4) 1 d D . P . .
Tl1 Tl 0.68846(9) 0.2500 0.86951(10) 0.0538(3) Uani 0.884(4) 2 d DS T P . .
Bi1A Bi 0.6998(8) 0.2500 0.8397(7) 0.0538(3) Uani 0.116(4) 2 d DS T P . .
Tl2 Tl 0.98433(11) 0.2500 0.82819(11) 0.0701(4) Uani 0.884(4) 2 d S T P . .
Bi2A Bi 0.9617(8) 0.2500 0.7974(8) 0.0701(4) Uani 0.116(4) 2 d DS T P . .
Bi2 Bi 0.53417(6) 0.2500 0.69702(5) 0.0519(2) Uani 1 2 d S T P . .
Bi3 Bi 0.74528(5) 0.09221(3) 0.65574(4) 0.06218(18) Uani 1 1 d . . . . .
Bi4 Bi 0.97223(7) 0.2500 0.63926(6) 0.0665(2) Uani 1 2 d S T P . .
Bi5 Bi 0.55984(5) 0.15720(3) 0.57062(4) 0.05583(17) Uani 1 1 d . . . . .
Bi6 Bi 0.84153(5) 0.15373(3) 0.53955(4) 0.05888(17) Uani 1 1 d . . . . .
Bi7 Bi 0.66397(6) 0.2500 0.46650(5) 0.0518(2) Uani 1 2 d S T P . .
K1_1 K 0.3097(3) 0.00505(14) 0.8145(2) 0.0594(8) Uani 1 1 d . . . . .
N1_1 N 0.4069(13) -0.0176(7) 0.6793(9) 0.082(5) Uani 1 1 d D . . . .
N2_1 N 0.2154(14) 0.0238(8) 0.9525(15) 0.106(7) Uani 1 1 d D . . . .
C1_1 C 0.356(2) 0.0208(13) 0.6076(14) 0.136(12) Uani 1 1 d D . . . .
H1A_1 H 0.3780 0.0635 0.6211 0.163 Uiso 1 1 calc R U . . .
H1B_1 H 0.3761 0.0082 0.5573 0.163 Uiso 1 1 calc R U . . .
C2_1 C 0.253(2) 0.0205(11) 0.5836(16) 0.20(3) Uani 1 1 d D . . . .
H2A_1 H 0.2270 0.0443 0.5306 0.245 Uiso 1 1 calc R U . . .
H2B_1 H 0.2291 -0.0220 0.5731 0.245 Uiso 1 1 calc R U . . .
O1_1 O 0.2238(11) 0.0464(7) 0.6498(11) 0.107(5) Uani 1 1 d D . . . .
C3_1 C 0.117(2) 0.0512(13) 0.631(2) 0.145(13) Uani 1 1 d D U . . .
H3A_1 H 0.0902 0.0737 0.5768 0.174 Uiso 1 1 calc R U . . .
H3B_1 H 0.0886 0.0097 0.6243 0.174 Uiso 1 1 calc R U . . .
C4_1 C 0.094(2) 0.0835(15) 0.701(2) 0.161(14) Uani 1 1 d D U . . .
H4A_1 H 0.1268 0.1235 0.7109 0.193 Uiso 1 1 calc R U . . .
H4B_1 H 0.0238 0.0913 0.6853 0.193 Uiso 1 1 calc R U . . .
O2_1 O 0.1216(13) 0.0481(8) 0.7764(14) 0.136(7) Uani 1 1 d D U . . .
C5_1 C 0.0903(19) 0.0776(15) 0.8400(19) 0.161(14) Uani 1 1 d D U . . .
H5A_1 H 0.0202 0.0839 0.8206 0.193 Uiso 1 1 calc R U . . .
H5B_1 H 0.1220 0.1178 0.8545 0.193 Uiso 1 1 calc R U . . .
C6_1 C 0.117(2) 0.0361(12) 0.914(2) 0.144(11) Uani 1 1 d D U . . .
H6A_1 H 0.0913 0.0534 0.9589 0.173 Uiso 1 1 calc R U . . .
H6B_1 H 0.0846 -0.0035 0.8967 0.173 Uiso 1 1 calc R U . . .
C7_1 C 0.3989(17) -0.0816(8) 0.6581(14) 0.099(7) Uani 1 1 d D . . . .
H7A_1 H 0.4472 -0.0915 0.6285 0.119 Uiso 1 1 calc R U . . .
H7B_1 H 0.3351 -0.0888 0.6172 0.119 Uiso 1 1 calc R U . . .
C8_1 C 0.411(2) -0.1249(10) 0.7307(17) 0.126(10) Uani 1 1 d D . . . .
H8A_1 H 0.4091 -0.1674 0.7094 0.151 Uiso 1 1 calc R U . . .
H8B_1 H 0.4750 -0.1183 0.7724 0.151 Uiso 1 1 calc R U . . .
O3_1 O 0.3393(18) -0.1165(7) 0.7715(12) 0.136(7) Uani 1 1 d D U . . .
C9_1 C 0.322(2) -0.1599(10) 0.821(2) 0.133(11) Uani 1 1 d D U . . .
H9A_1 H 0.3830 -0.1705 0.8632 0.160 Uiso 1 1 calc R U . . .
H9B_1 H 0.3004 -0.1965 0.7847 0.160 Uiso 1 1 calc R U . . .
C10_1 C 0.2582(17) -0.1501(9) 0.8630(17) 0.106(8) Uani 1 1 d D . . . .
H10A_1 H 0.2616 -0.1839 0.9040 0.127 Uiso 1 1 calc R U . . .
H10B_1 H 0.1931 -0.1499 0.8224 0.127 Uiso 1 1 calc R U . . .
O4_1 O 0.2745(12) -0.0948(5) 0.9070(11) 0.105(5) Uani 1 1 d D . . . .
C11_1 C 0.2114(17) -0.0904(10) 0.9602(19) 0.120(9) Uani 1 1 d D . . . .
H11A_1 H 0.2214 -0.1255 1.0000 0.144 Uiso 1 1 calc R U . . .
H11B_1 H 0.1438 -0.0903 0.9247 0.144 Uiso 1 1 calc R U . . .
C12_1 C 0.2353(19) -0.0311(10) 1.0092(17) 0.120(9) Uani 1 1 d D . . . .
H12A_1 H 0.1975 -0.0283 1.0503 0.144 Uiso 1 1 calc R U . . .
H12B_1 H 0.3039 -0.0313 1.0422 0.144 Uiso 1 1 calc R U . . .
C13_1 C 0.5048(17) 0.0019(10) 0.7114(13) 0.091(6) Uani 1 1 d D . . . .
H13A_1 H 0.5302 0.0066 0.6619 0.110 Uiso 1 1 calc R U . . .
H13B_1 H 0.5412 -0.0316 0.7470 0.110 Uiso 1 1 calc R U . . .
C14_1 C 0.5261(18) 0.0579(10) 0.7612(14) 0.097(7) Uani 1 1 d D . . . .
H14A_1 H 0.5953 0.0672 0.7756 0.117 Uiso 1 1 calc R U . . .
H14B_1 H 0.4900 0.0926 0.7282 0.117 Uiso 1 1 calc R U . . .
O5_1 O 0.4989(8) 0.0485(5) 0.8374(7) 0.059(3) Uani 1 1 d D . . . .
C15_1 C 0.5181(15) 0.1029(7) 0.8889(11) 0.077(5) Uani 1 1 d D . . . .
H15A_1 H 0.4791 0.1372 0.8578 0.092 Uiso 1 1 calc R U . . .
H15B_1 H 0.5865 0.1141 0.9016 0.092 Uiso 1 1 calc R U . . .
C16_1 C 0.4940(15) 0.0910(7) 0.9704(12) 0.079(6) Uani 1 1 d D . . . .
H16A_1 H 0.5286 0.0543 0.9988 0.094 Uiso 1 1 calc R U . . .
H16B_1 H 0.5138 0.1263 1.0094 0.094 Uiso 1 1 calc R U . . .
O6_1 O 0.3941(10) 0.0819(6) 0.9515(8) 0.078(4) Uani 1 1 d D . . . .
C17_1 C 0.3615(18) 0.0819(10) 1.0233(14) 0.105(8) Uani 1 1 d D . . . .
H17A_1 H 0.3828 0.1200 1.0560 0.126 Uiso 1 1 calc R U . . .
H17B_1 H 0.3905 0.0470 1.0603 0.126 Uiso 1 1 calc R U . . .
C18_1 C 0.2598(18) 0.0776(12) 1.0025(16) 0.129(11) Uani 1 1 d D . . . .
H18A_1 H 0.2320 0.1148 0.9702 0.155 Uiso 1 1 calc R U . . .
H18B_1 H 0.2420 0.0779 1.0563 0.155 Uiso 1 1 calc R U . . .
K2_2 K 0.1298(5) 0.2500 0.2898(3) 0.0701(15) Uani 1 2 d S T P . .
N1_2 N 0.123(2) 0.3882(15) 0.3272(16) 0.092(11) Uani 0.5 1 d D U P A -1
N2_2 N 0.134(3) 0.1192(14) 0.260(2) 0.136(17) Uani 0.5 1 d D U P A -1
C1_2 C 0.217(2) 0.4089(18) 0.370(2) 0.110(16) Uani 0.5 1 d D U P A -1
H1A_2 H 0.2306 0.3970 0.4310 0.132 Uiso 0.5 1 calc R U P A -1
H1B_2 H 0.2159 0.4542 0.3686 0.132 Uiso 0.5 1 calc R U P A -1
C2_2 C 0.298(2) 0.3898(17) 0.344(3) 0.088(12) Uani 0.5 1 d D U P A -1
H2A_2 H 0.2959 0.4081 0.2877 0.106 Uiso 0.5 1 calc R U P A -1
H2B_2 H 0.3590 0.4020 0.3859 0.106 Uiso 0.5 1 calc R U P A -1
O1_2 O 0.291(3) 0.3269(16) 0.337(3) 0.128(10) Uani 0.5 1 d D U P A -1
C3_2 C 0.341(5) 0.293(2) 0.284(3) 0.14(2) Uani 0.5 1 d D U P A -1
H3A_2 H 0.3949 0.3176 0.2757 0.171 Uiso 0.5 1 calc R U P A -1
H3B_2 H 0.2964 0.2837 0.2268 0.171 Uiso 0.5 1 calc R U P A -1
C4_2 C 0.377(3) 0.235(2) 0.332(4) 0.16(3) Uiso 0.5 1 d D . P A -1
H4A_2 H 0.4230 0.2145 0.3073 0.190 Uiso 0.5 1 calc R U P A -1
H4B_2 H 0.4099 0.2449 0.3925 0.190 Uiso 0.5 1 calc R U P A -1
O2_2 O 0.296(3) 0.1968(18) 0.326(3) 0.128(10) Uani 0.5 1 d D U P A -1
C5_2 C 0.307(4) 0.140(2) 0.291(5) 0.17(3) Uani 0.5 1 d D U P A -1
H5A_2 H 0.3699 0.1214 0.3205 0.207 Uiso 0.5 1 calc R U P A -1
H5B_2 H 0.3004 0.1430 0.2294 0.207 Uiso 0.5 1 calc R U P A -1
C6_2 C 0.227(3) 0.102(2) 0.306(4) 0.19(3) Uani 0.5 1 d D U P A -1
H6A_2 H 0.2371 0.0591 0.2920 0.222 Uiso 0.5 1 calc R U P A -1
H6B_2 H 0.2325 0.1040 0.3674 0.222 Uiso 0.5 1 calc R U P A -1
C7_2 C 0.060(3) 0.3879(17) 0.379(3) 0.12(2) Uani 0.5 1 d D U P A -1
H7A_2 H 0.0426 0.4307 0.3875 0.148 Uiso 0.5 1 calc R U P A -1
H7B_2 H 0.0939 0.3708 0.4354 0.148 Uiso 0.5 1 calc R U P A -1
C8_2 C -0.031(2) 0.3525(17) 0.344(3) 0.094(15) Uani 0.5 1 d D U P A -1
H8A_2 H -0.0787 0.3655 0.3722 0.113 Uiso 0.5 1 calc R U P A -1
H8B_2 H -0.0572 0.3608 0.2819 0.113 Uiso 0.5 1 calc R U P A -1
O3_2 O -0.013(2) 0.2894(14) 0.357(2) 0.113(8) Uani 0.5 1 d D U P A -1
C9_2 C -0.087(2) 0.2500 0.338(2) 0.113(8) Uani 0.5 1 d DS U P A -1
H9A_2 H -0.1354 0.2658 0.3632 0.136 Uiso 0.5 1 calc R U P A -1
H9B_2 H -0.1153 0.2507 0.2748 0.136 Uiso 0.5 1 calc R U P A -1
C10_2 C -0.070(3) 0.1929(13) 0.361(3) 0.113(8) Uani 0.5 1 d D U P A -1
H10A_2 H -0.1289 0.1683 0.3400 0.136 Uiso 0.5 1 calc R U P A -1
H10B_2 H -0.0467 0.1897 0.4238 0.136 Uiso 0.5 1 calc R U P A -1
O4_2 O 0.000(3) 0.1725(13) 0.325(2) 0.127(14) Uani 0.5 1 d D U P A -1
C11_2 C 0.019(4) 0.1091(17) 0.348(3) 0.16(3) Uani 0.5 1 d D U P A -1
H11A_2 H -0.0396 0.0878 0.3503 0.195 Uiso 0.5 1 calc R U P A -1
H11B_2 H 0.0678 0.1056 0.4045 0.195 Uiso 0.5 1 calc R U P A -1
C12_2 C 0.056(4) 0.083(2) 0.280(4) 0.19(2) Uani 0.5 1 d D U P A -1
H12A_2 H 0.0811 0.0412 0.2970 0.228 Uiso 0.5 1 calc R U P A -1
H12B_2 H 0.0024 0.0788 0.2268 0.228 Uiso 0.5 1 calc R U P A -1
C13_2 C 0.083(4) 0.4188(19) 0.247(2) 0.19(2) Uani 0.5 1 d D U P A -1
H13A_2 H 0.0166 0.4293 0.2445 0.228 Uiso 0.5 1 calc R U P A -1
H13B_2 H 0.1183 0.4579 0.2506 0.228 Uiso 0.5 1 calc R U P A -1
C14_2 C 0.081(3) 0.3911(15) 0.168(2) 0.082(10) Uani 0.5 1 d D U P A -1
H14A_2 H 0.0477 0.4187 0.1206 0.098 Uiso 0.5 1 calc R U P A -1
H14B_2 H 0.1471 0.3850 0.1652 0.098 Uiso 0.5 1 calc R U P A -1
O5_2 O 0.033(2) 0.3341(12) 0.1577(18) 0.085(8) Uani 0.5 1 d D U P A -1
C15_2 C 0.029(4) 0.3065(16) 0.077(2) 0.087(13) Uani 0.5 1 d D U P A -1
H15A_2 H 0.0949 0.2987 0.0739 0.104 Uiso 0.5 1 calc R U P A -1
H15B_2 H -0.0034 0.3340 0.0298 0.104 Uiso 0.5 1 calc R U P A -1
C16_2 C -0.025(2) 0.2468(16) 0.0708(17) 0.109(13) Uani 0.5 1 d D U P A -1
H16A_2 H -0.0855 0.2528 0.0859 0.131 Uiso 0.5 1 calc R U P A -1
H16B_2 H -0.0405 0.2298 0.0124 0.131 Uiso 0.5 1 calc R U P A -1
O6_2 O 0.038(4) 0.2077(15) 0.130(2) 0.151(17) Uani 0.5 1 d D U P A -1
C17_2 C 0.054(2) 0.1495(13) 0.107(2) 0.089(12) Uani 0.5 1 d D U P A -1
H17A_2 H 0.0788 0.1524 0.0569 0.107 Uiso 0.5 1 calc R U P A -1
H17B_2 H -0.0085 0.1282 0.0877 0.107 Uiso 0.5 1 calc R U P A -1
C18_2 C 0.117(3) 0.1125(16) 0.168(3) 0.082(10) Uani 0.5 1 d D U P A -1
H18A_2 H 0.1804 0.1162 0.1582 0.098 Uiso 0.5 1 calc R U P A -1
H18B_2 H 0.0959 0.0697 0.1544 0.098 Uiso 0.5 1 calc R U P A -1
C1_3 C 0.326(2) 0.2500 0.926(2) 0.087(8) Uani 1 2 d S T P . .
C2_3 C 0.271(2) 0.2500 0.983(2) 0.093(9) Uani 1 2 d S T P . .
H2_3 H 0.2032 0.2500 0.9608 0.112 Uiso 1 2 calc R U P . .
C3_3 C 0.315(3) 0.2500 1.0755(18) 0.098(11) Uani 1 2 d S T P . .
H3_3 H 0.2789 0.2500 1.1154 0.117 Uiso 1 2 calc R U P . .
C4_3 C 0.416(4) 0.2500 1.099(2) 0.125(17) Uani 1 2 d S T P . .
H4_3 H 0.4515 0.2500 1.1580 0.150 Uiso 1 2 calc R U P . .
C5_3 C 0.463(3) 0.2500 1.038(3) 0.097(10) Uani 1 2 d S T P . .
H5_3 H 0.5311 0.2500 1.0576 0.117 Uiso 1 2 calc R U P . .
C6_3 C 0.425(2) 0.2500 0.958(3) 0.102(12) Uani 1 2 d S T P . .
H6_3 H 0.4634 0.2500 0.9205 0.122 Uiso 1 2 calc R U P . .
C7_3 C 0.284(3) 0.2500 0.831(2) 0.136(15) Uani 1 2 d S T P . .
H7A_3 H 0.3356 0.2500 0.8040 0.164 Uiso 1 2 calc R U P . .
H7B_3 H 0.2444 0.2866 0.8134 0.164 Uiso 0.5 1 calc R U P . .
H7C_3 H 0.2444 0.2134 0.8134 0.164 Uiso 0.5 1 calc R U P . .
N1_4 N 0.262(4) 0.283(3) 0.468(4) 0.19(3) Uiso 0.5 1 d D . P . .
H1A_4 H 0.3162 0.2500 0.4871 0.231 Uiso 1 2 d R U P . .
H1B_4 H 0.2893 0.3251 0.4692 0.231 Uiso 0.5 1 d R U P . .
C1_4 C 0.197(3) 0.2813(19) 0.519(2) 0.095(12) Uiso 0.5 1 d D . P . .
H1C_4 H 0.1356 0.2607 0.4896 0.114 Uiso 0.5 1 d R U P . .
H1D_4 H 0.1807 0.3238 0.5310 0.114 Uiso 0.5 1 d R U P . .
C2_4 C 0.244(3) 0.2500 0.6033(19) 0.103(10) Uiso 1 2 d DS . P . .
H2A_4 H 0.1980 0.2500 0.6371 0.124 Uiso 1 2 d R U P . .
H2B_4 H 0.3030 0.2717 0.6359 0.124 Uiso 0.5 1 d R U P . .
N2_4 N 0.263(4) 0.1860(9) 0.589(4) 0.153(18) Uiso 0.5 1 d D . P . .
H2C_4 H 0.2880 0.1676 0.6407 0.184 Uiso 0.3333 1 d R U P . .
H2D_4 H 0.3057 0.1848 0.5589 0.184 Uiso 0.3333 1 d R U P . .
H2E_4 H 0.2084 0.1659 0.5600 0.184 Uiso 0.3333 1 d R U 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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
Bi7 U Bi1A 144.5(2) . .
Bi7 U Bi1 140.754(19) . 4_565
Bi1A U Bi1 51.56(12) . 4_565
Bi7 U Bi1 140.752(19) . .
Bi1A U Bi1 51.56(12) . .
Bi1 U Bi1 78.47(4) 4_565 .
Bi7 U Bi2A 137.2(2) . .
Bi1A U Bi2A 78.3(3) . .
Bi1 U Bi2A 54.66(16) 4_565 .
Bi1 U Bi2A 54.66(16) . .
Bi7 U Bi2 93.58(3) . .
Bi1A U Bi2 50.9(2) . .
Bi1 U Bi2 88.10(3) 4_565 .
Bi1 U Bi2 88.10(3) . .
Bi2A U Bi2 129.2(2) . .
Bi7 U Bi4 90.23(3) . .
Bi1A U Bi4 125.3(2) . .
Bi1 U Bi4 88.94(3) 4_565 .
Bi1 U Bi4 88.94(3) . .
Bi2A U Bi4 46.9(2) . .
Bi2 U Bi4 176.19(3) . .
Bi7 U Bi5 60.90(2) . .
Bi1A U Bi5 91.43(17) . .
Bi1 U Bi5 139.74(3) 4_565 .
Bi1 U Bi5 90.56(2) . .
Bi2A U Bi5 142.31(6) . .
Bi2 U Bi5 52.576(18) . .
Bi4 U Bi5 129.89(2) . .
Bi7 U Bi5 60.90(2) . 4_565
Bi1A U Bi5 91.43(17) . 4_565
Bi1 U Bi5 90.56(2) 4_565 4_565
Bi1 U Bi5 139.74(3) . 4_565
Bi2A U Bi5 142.31(6) . 4_565
Bi2 U Bi5 52.576(18) . 4_565
Bi4 U Bi5 129.89(2) . 4_565
Bi5 U Bi5 73.10(3) . 4_565
Bi7 U Bi6 60.43(2) . 4_565
Bi1A U Bi6 139.42(7) . 4_565
Bi1 U Bi6 89.11(2) 4_565 4_565
Bi1 U Bi6 139.55(3) . 4_565
Bi2A U Bi6 86.7(2) . 4_565
Bi2 U Bi6 130.22(2) . 4_565
Bi4 U Bi6 52.115(19) . 4_565
Bi5 U Bi6 121.30(3) . 4_565
Bi5 U Bi6 77.774(19) 4_565 4_565
Bi7 U Bi6 60.43(2) . .
Bi1A U Bi6 139.42(7) . .
Bi1 U Bi6 139.55(3) 4_565 .
Bi1 U Bi6 89.11(2) . .
Bi2A U Bi6 86.7(2) . .
Bi2 U Bi6 130.22(2) . .
Bi4 U Bi6 52.115(19) . .
Bi5 U Bi6 77.775(19) . .
Bi5 U Bi6 121.29(3) 4_565 .
Bi6 U Bi6 75.74(3) 4_565 .
Bi7 U Bi3 88.550(17) . .
Bi1A U Bi3 90.903(17) . .
Bi1 U Bi3 130.69(3) 4_565 .
Bi1 U Bi3 52.23(2) . .
Bi2A U Bi3 91.389(18) . .
Bi2 U Bi3 89.613(17) . .
Bi4 U Bi3 90.484(17) . .
Bi5 U Bi3 52.196(17) . .
Bi5 U Bi3 125.29(3) 4_565 .
Bi6 U Bi3 127.33(3) 4_565 .
Bi6 U Bi3 51.608(16) . .
Tl1A Bi1 Bi1A 124.0(10) . .
Tl1A Bi1 Bi3 115.6(10) . .
Bi1A Bi1 Bi3 111.5(2) . .
Tl1A Bi1 Bi2A 102.3(10) . .
Bi1A Bi1 Bi2A 89.9(3) . .
Bi3 Bi1 Bi2A 108.2(3) . .
Tl1A Bi1 Tl2 93.8(10) . .
Bi1A Bi1 Tl2 91.15(19) . .
Bi3 Bi1 Tl2 116.33(6) . .
Bi2A Bi1 Tl2 9.5(2) . .
Tl1A Bi1 Tl1 115.2(10) . .
Bi1A Bi1 Tl1 9.19(19) . .
Bi3 Bi1 Tl1 116.78(6) . .
Bi2A Bi1 Tl1 94.96(18) . .
Tl2 Bi1 Tl1 94.92(4) . .
Tl1A Bi1 U 164.5(10) . .
Bi1A Bi1 U 64.0(2) . .
Bi3 Bi1 U 67.77(3) . .
Bi2A Bi1 U 63.0(2) . .
Tl2 Bi1 U 71.91(5) . .
Tl1 Bi1 U 73.13(6) . .
Bi1 Tl1A Bi2A 68.1(10) . .
Bi1 Tl1A Bi1A 47.9(9) . .
Bi2A Tl1A Bi1A 81.3(4) . .
Bi1 Tl1A Tl2 76.5(10) . .
Bi2A Tl1A Tl2 9.4(2) . .
Bi1A Tl1A Tl2 83.8(3) . .
Bi1 Tl1A Bi3 55.7(9) . .
Bi2A Tl1A Bi3 98.1(4) . .
Bi1A Tl1A Bi3 96.9(4) . .
Tl2 Tl1A Bi3 106.8(3) . .
Bi1 Tl1A Tl1 56.5(9) . .
Bi2A Tl1A Tl1 87.0(3) . .
Bi1A Tl1A Tl1 8.99(18) . .
Tl2 Tl1A Tl1 88.5(2) . .
Bi3 Tl1A Tl1 103.0(3) . .
Bi1 Tl1A U 13.3(9) . .
Bi2A Tl1A U 55.5(3) . .
Bi1A Tl1A U 54.8(3) . .
Tl2 Tl1A U 64.24(18) . .
Bi3 Tl1A U 58.80(16) . .
Tl1 Tl1A U 63.77(19) . .
Bi1A Tl1 Bi2 61.2(13) . .
Bi1A Tl1 Bi1 53.1(7) . 4_565
Bi2 Tl1 Bi1 96.19(6) . 4_565
Bi1A Tl1 Bi1 53.1(7) . .
Bi2 Tl1 Bi1 96.19(6) . .
Bi1 Tl1 Bi1 82.31(7) 4_565 .
Bi1A Tl1 Tl1A 61.0(8) . .
Bi2 Tl1 Tl1A 103.42(19) . .
Bi1 Tl1 Tl1A 85.71(16) 4_565 .
Bi1 Tl1 Tl1A 8.31(15) . .
Bi1A Tl1 Tl1A 61.0(8) . 4_565
Bi2 Tl1 Tl1A 103.42(19) . 4_565
Bi1 Tl1 Tl1A 8.31(15) 4_565 4_565
Bi1 Tl1 Tl1A 85.71(16) . 4_565
Tl1A Tl1 Tl1A 88.1(3) . 4_565
Bi1A Tl1 U 3.3(12) . .
Bi2 Tl1 U 57.90(3) . .
Bi1 Tl1 U 54.97(5) 4_565 .
Bi1 Tl1 U 54.97(5) . .
Tl1A Tl1 U 63.05(18) . .
Tl1A Tl1 U 63.05(18) 4_565 .
Tl1 Bi1A Bi1 117.8(8) . 4_565
Tl1 Bi1A Bi1 117.8(8) . .
Bi1 Bi1A Bi1 93.6(4) 4_565 .
Tl1 Bi1A Bi2 108.8(14) . .
Bi1 Bi1A Bi2 109.0(3) 4_565 .
Bi1 Bi1A Bi2 109.0(3) . .
Tl1 Bi1A Tl1A 110.0(9) . .
Bi1 Bi1A Tl1A 95.6(4) 4_565 .
Bi1 Bi1A Tl1A 8.18(16) . .
Bi2 Bi1A Tl1A 115.5(3) . .
Tl1 Bi1A Tl1A 110.0(9) . 4_565
Bi1 Bi1A Tl1A 8.18(16) 4_565 4_565
Bi1 Bi1A Tl1A 95.6(4) . 4_565
Bi2 Bi1A Tl1A 115.5(3) . 4_565
Tl1A Bi1A Tl1A 96.6(5) . 4_565
Tl1 Bi1A U 176.1(15) . .
Bi1 Bi1A U 64.5(2) 4_565 .
Bi1 Bi1A U 64.5(2) . .
Bi2 Bi1A U 67.3(2) . .
Tl1A Bi1A U 72.4(3) . .
Tl1A Bi1A U 72.4(3) 4_565 .
Bi2A Tl2 Bi4 34.6(16) . .
Bi2A Tl2 Bi1 72.0(11) . 4_565
Bi4 Tl2 Bi1 97.73(6) . 4_565
Bi2A Tl2 Bi1 72.0(11) . .
Bi4 Tl2 Bi1 97.73(6) . .
Bi1 Tl2 Bi1 82.63(7) 4_565 .
Bi2A Tl2 Tl1A 80.8(11) . .
Bi4 Tl2 Tl1A 103.93(19) . .
Bi1 Tl2 Tl1A 89.31(19) 4_565 .
Bi1 Tl2 Tl1A 9.73(16) . .
Bi2A Tl2 Tl1A 80.8(11) . 4_565
Bi4 Tl2 Tl1A 103.93(19) . 4_565
Bi1 Tl2 Tl1A 9.73(16) 4_565 4_565
Bi1 Tl2 Tl1A 89.31(19) . 4_565
Tl1A Tl2 Tl1A 95.0(3) . 4_565
Bi2A Tl2 U 24.3(16) . .
Bi4 Tl2 U 58.87(4) . .
Bi1 Tl2 U 55.74(5) 4_565 .
Bi1 Tl2 U 55.74(5) . .
Tl1A Tl2 U 65.4(2) . .
Tl1A Tl2 U 65.4(2) 4_565 .
Tl2 Bi2A Bi4 139.0(18) . .
Tl2 Bi2A Bi1 98.5(12) . 4_565
Bi4 Bi2A Bi1 110.8(3) . 4_565
Tl2 Bi2A Bi1 98.5(12) . .
Bi4 Bi2A Bi1 110.8(3) . .
Bi1 Bi2A Bi1 86.7(3) 4_565 .
Tl2 Bi2A Tl1A 89.9(12) . .
Bi4 Bi2A Tl1A 116.0(4) . .
Bi1 Bi2A Tl1A 92.3(4) 4_565 .
Bi1 Bi2A Tl1A 9.65(16) . .
Tl2 Bi2A Tl1A 89.9(11) . 4_565
Bi4 Bi2A Tl1A 116.0(4) . 4_565
Bi1 Bi2A Tl1A 9.65(16) 4_565 4_565
Bi1 Bi2A Tl1A 92.3(4) . 4_565
Tl1A Bi2A Tl1A 96.7(5) . 4_565
Tl2 Bi2A U 152.0(18) . .
Bi4 Bi2A U 69.0(3) . .
Bi1 Bi2A U 62.3(2) 4_565 .
Bi1 Bi2A U 62.3(2) . .
Tl1A Bi2A U 71.9(3) . .
Tl1A Bi2A U 71.9(3) 4_565 .
Bi1A Bi2 Bi5 108.75(16) . .
Bi1A Bi2 Bi5 108.75(16) . 4_565
Bi5 Bi2 Bi5 85.12(3) . 4_565
Bi1A Bi2 Tl1 10.0(2) . .
Bi5 Bi2 Tl1 115.55(3) . .
Bi5 Bi2 Tl1 115.55(3) 4_565 .
Bi1A Bi2 U 61.8(2) . .
Bi5 Bi2 U 64.41(2) . .
Bi5 Bi2 U 64.41(2) 4_565 .
Tl1 Bi2 U 71.74(4) . .
Bi1 Bi3 Bi6 103.71(3) . .
Bi1 Bi3 Bi5 104.53(3) . .
Bi6 Bi3 Bi5 91.09(2) . .
Bi1 Bi3 Tl1A 8.67(15) . .
Bi6 Bi3 Tl1A 107.24(16) . .
Bi5 Bi3 Tl1A 111.99(17) . .
Bi1 Bi3 U 60.00(3) . .
Bi6 Bi3 U 63.81(2) . .
Bi5 Bi3 U 63.15(2) . .
Tl1A Bi3 U 68.34(17) . .
Bi2A Bi4 Bi6 109.04(17) . 4_565
Bi2A Bi4 Bi6 109.04(17) . .
Bi6 Bi4 Bi6 89.56(4) 4_565 .
Bi2A Bi4 Tl2 6.4(3) . .
Bi6 Bi4 Tl2 113.22(3) 4_565 .
Bi6 Bi4 Tl2 113.22(3) . .
Bi2A Bi4 U 64.1(3) . .
Bi6 Bi4 U 64.89(2) 4_565 .
Bi6 Bi4 U 64.89(2) . .
Tl2 Bi4 U 70.44(4) . .
Bi2 Bi5 Bi3 105.97(3) . .
Bi2 Bi5 Bi7 96.33(2) . .
Bi3 Bi5 Bi7 92.39(2) . .
Bi2 Bi5 U 63.01(2) . .
Bi3 Bi5 U 64.654(19) . .
Bi7 Bi5 U 54.45(2) . .
Bi4 Bi6 Bi3 108.19(3) . .
Bi4 Bi6 Bi7 93.39(2) . .
Bi3 Bi6 Bi7 93.01(2) . .
Bi4 Bi6 U 62.99(2) . .
Bi3 Bi6 U 64.585(18) . .
Bi7 Bi6 U 54.34(2) . .
U Bi7 Bi6 65.24(2) . 4_565
U Bi7 Bi6 65.24(2) . .
Bi6 Bi7 Bi6 79.73(3) 4_565 .
U Bi7 Bi5 64.65(2) . .
Bi6 Bi7 Bi5 129.85(3) 4_565 .
Bi6 Bi7 Bi5 81.443(19) . .
U Bi7 Bi5 64.65(2) . 4_565
Bi6 Bi7 Bi5 81.443(19) 4_565 4_565
Bi6 Bi7 Bi5 129.85(3) . 4_565
Bi5 Bi7 Bi5 76.04(3) . 4_565
C13_1 N1_1 C7_1 112.3(18) . .
C13_1 N1_1 C1_1 109.9(17) . .
C7_1 N1_1 C1_1 112.3(17) . .
C6_1 N2_1 C18_1 108.7(19) . .
C6_1 N2_1 C12_1 114.6(19) . .
C18_1 N2_1 C12_1 109(2) . .
C2_1 C1_1 N1_1 117(2) . .
C2_1 C1_1 H1A_1 107.9 . .
N1_1 C1_1 H1A_1 107.9 . .
C2_1 C1_1 H1B_1 107.9 . .
N1_1 C1_1 H1B_1 107.9 . .
H1A_1 C1_1 H1B_1 107.2 . .
O1_1 C2_1 C1_1 109(2) . .
O1_1 C2_1 H2A_1 110.0 . .
C1_1 C2_1 H2A_1 110.0 . .
O1_1 C2_1 H2B_1 110.0 . .
C1_1 C2_1 H2B_1 110.0 . .
H2A_1 C2_1 H2B_1 108.4 . .
C2_1 O1_1 C3_1 114(2) . .
C4_1 C3_1 O1_1 110(2) . .
C4_1 C3_1 H3A_1 109.7 . .
O1_1 C3_1 H3A_1 109.7 . .
C4_1 C3_1 H3B_1 109.7 . .
O1_1 C3_1 H3B_1 109.7 . .
H3A_1 C3_1 H3B_1 108.2 . .
O2_1 C4_1 C3_1 110(2) . .
O2_1 C4_1 H4A_1 109.6 . .
C3_1 C4_1 H4A_1 109.6 . .
O2_1 C4_1 H4B_1 109.6 . .
C3_1 C4_1 H4B_1 109.6 . .
H4A_1 C4_1 H4B_1 108.2 . .
C5_1 O2_1 C4_1 109(2) . .
O2_1 C5_1 C6_1 105(2) . .
O2_1 C5_1 H5A_1 110.7 . .
C6_1 C5_1 H5A_1 110.7 . .
O2_1 C5_1 H5B_1 110.7 . .
C6_1 C5_1 H5B_1 110.7 . .
H5A_1 C5_1 H5B_1 108.8 . .
N2_1 C6_1 C5_1 118(2) . .
N2_1 C6_1 H6A_1 107.7 . .
C5_1 C6_1 H6A_1 107.7 . .
N2_1 C6_1 H6B_1 107.7 . .
C5_1 C6_1 H6B_1 107.7 . .
H6A_1 C6_1 H6B_1 107.1 . .
N1_1 C7_1 C8_1 116.3(17) . .
N1_1 C7_1 H7A_1 108.2 . .
C8_1 C7_1 H7A_1 108.2 . .
N1_1 C7_1 H7B_1 108.2 . .
C8_1 C7_1 H7B_1 108.2 . .
H7A_1 C7_1 H7B_1 107.4 . .
O3_1 C8_1 C7_1 111(2) . .
O3_1 C8_1 H8A_1 109.4 . .
C7_1 C8_1 H8A_1 109.4 . .
O3_1 C8_1 H8B_1 109.4 . .
C7_1 C8_1 H8B_1 109.4 . .
H8A_1 C8_1 H8B_1 108.0 . .
C9_1 O3_1 C8_1 120.2(19) . .
O3_1 C9_1 C10_1 120(2) . .
O3_1 C9_1 H9A_1 107.4 . .
C10_1 C9_1 H9A_1 107.4 . .
O3_1 C9_1 H9B_1 107.4 . .
C10_1 C9_1 H9B_1 107.4 . .
H9A_1 C9_1 H9B_1 106.9 . .
C9_1 C10_1 O4_1 111.8(16) . .
C9_1 C10_1 H10A_1 109.3 . .
O4_1 C10_1 H10A_1 109.3 . .
C9_1 C10_1 H10B_1 109.3 . .
O4_1 C10_1 H10B_1 109.3 . .
H10A_1 C10_1 H10B_1 107.9 . .
C10_1 O4_1 C11_1 109.1(16) . .
O4_1 C11_1 C12_1 106.7(16) . .
O4_1 C11_1 H11A_1 110.4 . .
C12_1 C11_1 H11A_1 110.4 . .
O4_1 C11_1 H11B_1 110.4 . .
C12_1 C11_1 H11B_1 110.4 . .
H11A_1 C11_1 H11B_1 108.6 . .
N2_1 C12_1 C11_1 113(2) . .
N2_1 C12_1 H12A_1 109.1 . .
C11_1 C12_1 H12A_1 109.1 . .
N2_1 C12_1 H12B_1 109.1 . .
C11_1 C12_1 H12B_1 109.1 . .
H12A_1 C12_1 H12B_1 107.8 . .
N1_1 C13_1 C14_1 119(2) . .
N1_1 C13_1 H13A_1 107.6 . .
C14_1 C13_1 H13A_1 107.6 . .
N1_1 C13_1 H13B_1 107.6 . .
C14_1 C13_1 H13B_1 107.6 . .
H13A_1 C13_1 H13B_1 107.0 . .
O5_1 C14_1 C13_1 107.5(15) . .
O5_1 C14_1 H14A_1 110.2 . .
C13_1 C14_1 H14A_1 110.2 . .
O5_1 C14_1 H14B_1 110.2 . .
C13_1 C14_1 H14B_1 110.2 . .
H14A_1 C14_1 H14B_1 108.5 . .
C14_1 O5_1 C15_1 109.7(13) . .
O5_1 C15_1 C16_1 108.8(12) . .
O5_1 C15_1 H15A_1 109.9 . .
C16_1 C15_1 H15A_1 109.9 . .
O5_1 C15_1 H15B_1 109.9 . .
C16_1 C15_1 H15B_1 109.9 . .
H15A_1 C15_1 H15B_1 108.3 . .
O6_1 C16_1 C15_1 108.9(16) . .
O6_1 C16_1 H16A_1 109.9 . .
C15_1 C16_1 H16A_1 109.9 . .
O6_1 C16_1 H16B_1 109.9 . .
C15_1 C16_1 H16B_1 109.9 . .
H16A_1 C16_1 H16B_1 108.3 . .
C17_1 O6_1 C16_1 113.6(16) . .
O6_1 C17_1 C18_1 113(2) . .
O6_1 C17_1 H17A_1 109.1 . .
C18_1 C17_1 H17A_1 109.1 . .
O6_1 C17_1 H17B_1 109.1 . .
C18_1 C17_1 H17B_1 109.1 . .
H17A_1 C17_1 H17B_1 107.8 . .
C17_1 C18_1 N2_1 116.4(17) . .
C17_1 C18_1 H18A_1 108.2 . .
N2_1 C18_1 H18A_1 108.2 . .
C17_1 C18_1 H18B_1 108.2 . .
N2_1 C18_1 H18B_1 108.2 . .
H18A_1 C18_1 H18B_1 107.3 . .
C1_2 N1_2 C7_2 114(2) . .
C1_2 N1_2 C13_2 113(3) . .
C7_2 N1_2 C13_2 112(3) . .
C6_2 N2_2 C18_2 112(3) . .
C6_2 N2_2 C12_2 115(3) . .
C18_2 N2_2 C12_2 105(3) . .
N1_2 C1_2 C2_2 121(3) . .
N1_2 C1_2 H1A_2 107.1 . .
C2_2 C1_2 H1A_2 107.1 . .
N1_2 C1_2 H1B_2 107.1 . .
C2_2 C1_2 H1B_2 107.1 . .
H1A_2 C1_2 H1B_2 106.8 . .
O1_2 C2_2 C1_2 105(3) . .
O1_2 C2_2 H2A_2 110.8 . .
C1_2 C2_2 H2A_2 110.8 . .
O1_2 C2_2 H2B_2 110.8 . .
C1_2 C2_2 H2B_2 110.8 . .
H2A_2 C2_2 H2B_2 108.8 . .
C2_2 O1_2 C3_2 119(3) . .
O1_2 C3_2 C4_2 105(3) . .
O1_2 C3_2 H3A_2 110.7 . .
C4_2 C3_2 H3A_2 110.7 . .
O1_2 C3_2 H3B_2 110.8 . .
C4_2 C3_2 H3B_2 110.7 . .
H3A_2 C3_2 H3B_2 108.8 . .
O2_2 C4_2 C3_2 108(3) . .
O2_2 C4_2 H4A_2 110.2 . .
C3_2 C4_2 H4A_2 110.2 . .
O2_2 C4_2 H4B_2 110.2 . .
C3_2 C4_2 H4B_2 110.2 . .
H4A_2 C4_2 H4B_2 108.5 . .
C5_2 O2_2 C4_2 112(3) . .
O2_2 C5_2 C6_2 104(3) . .
O2_2 C5_2 H5A_2 111.0 . .
C6_2 C5_2 H5A_2 111.0 . .
O2_2 C5_2 H5B_2 111.0 . .
C6_2 C5_2 H5B_2 111.0 . .
H5A_2 C5_2 H5B_2 109.0 . .
N2_2 C6_2 C5_2 117(3) . .
N2_2 C6_2 H6A_2 108.1 . .
C5_2 C6_2 H6A_2 108.1 . .
N2_2 C6_2 H6B_2 108.1 . .
C5_2 C6_2 H6B_2 108.1 . .
H6A_2 C6_2 H6B_2 107.3 . .
N1_2 C7_2 C8_2 116(3) . .
N1_2 C7_2 H7A_2 108.4 . .
C8_2 C7_2 H7A_2 108.4 . .
N1_2 C7_2 H7B_2 108.4 . .
C8_2 C7_2 H7B_2 108.4 . .
H7A_2 C7_2 H7B_2 107.5 . .
O3_2 C8_2 C7_2 110(3) . .
O3_2 C8_2 H8A_2 109.7 . .
C7_2 C8_2 H8A_2 109.7 . .
O3_2 C8_2 H8B_2 109.7 . .
C7_2 C8_2 H8B_2 109.7 . .
H8A_2 C8_2 H8B_2 108.2 . .
C9_2 O3_2 C8_2 119(3) . .
C10_2 C9_2 O3_2 118(3) . .
C10_2 C9_2 H9A_2 107.8 . .
O3_2 C9_2 H9A_2 107.8 . .
C10_2 C9_2 H9B_2 107.8 . .
O3_2 C9_2 H9B_2 107.8 . .
H9A_2 C9_2 H9B_2 107.1 . .
C9_2 C10_2 O4_2 106(3) . .
C9_2 C10_2 H10A_2 110.5 . .
O4_2 C10_2 H10A_2 110.5 . .
C9_2 C10_2 H10B_2 110.5 . .
O4_2 C10_2 H10B_2 110.5 . .
H10A_2 C10_2 H10B_2 108.7 . .
C10_2 O4_2 C11_2 108(2) . .
O4_2 C11_2 C12_2 105(3) . .
O4_2 C11_2 H11A_2 110.8 . .
C12_2 C11_2 H11A_2 110.8 . .
O4_2 C11_2 H11B_2 110.8 . .
C12_2 C11_2 H11B_2 110.8 . .
H11A_2 C11_2 H11B_2 108.8 . .
N2_2 C12_2 C11_2 115(3) . .
N2_2 C12_2 H12A_2 108.6 . .
C11_2 C12_2 H12A_2 108.6 . .
N2_2 C12_2 H12B_2 108.6 . .
C11_2 C12_2 H12B_2 108.6 . .
H12A_2 C12_2 H12B_2 107.5 . .
C14_2 C13_2 N1_2 122(3) . .
C14_2 C13_2 H13A_2 106.8 . .
N1_2 C13_2 H13A_2 106.8 . .
C14_2 C13_2 H13B_2 106.8 . .
N1_2 C13_2 H13B_2 106.8 . .
H13A_2 C13_2 H13B_2 106.7 . .
O5_2 C14_2 C13_2 111(3) . .
O5_2 C14_2 H14A_2 109.4 . .
C13_2 C14_2 H14A_2 109.4 . .
O5_2 C14_2 H14B_2 109.4 . .
C13_2 C14_2 H14B_2 109.4 . .
H14A_2 C14_2 H14B_2 108.0 . .
C14_2 O5_2 C15_2 111(2) . .
O5_2 C15_2 C16_2 108(2) . .
O5_2 C15_2 H15A_2 110.2 . .
C16_2 C15_2 H15A_2 110.2 . .
O5_2 C15_2 H15B_2 110.2 . .
C16_2 C15_2 H15B_2 110.2 . .
H15A_2 C15_2 H15B_2 108.5 . .
O6_2 C16_2 C15_2 104(2) . .
O6_2 C16_2 H16A_2 110.9 . .
C15_2 C16_2 H16A_2 110.9 . .
O6_2 C16_2 H16B_2 110.9 . .
C15_2 C16_2 H16B_2 110.9 . .
H16A_2 C16_2 H16B_2 108.9 . .
C17_2 O6_2 C16_2 120(3) . .
O6_2 C17_2 C18_2 118(3) . .
O6_2 C17_2 H17A_2 107.9 . .
C18_2 C17_2 H17A_2 107.9 . .
O6_2 C17_2 H17B_2 107.9 . .
C18_2 C17_2 H17B_2 107.9 . .
H17A_2 C17_2 H17B_2 107.2 . .
C17_2 C18_2 N2_2 124(3) . .
C17_2 C18_2 H18A_2 106.4 . .
N2_2 C18_2 H18A_2 106.4 . .
C17_2 C18_2 H18B_2 106.4 . .
N2_2 C18_2 H18B_2 106.4 . .
H18A_2 C18_2 H18B_2 106.4 . .
C6_3 C1_3 C2_3 119(3) . .
C6_3 C1_3 C7_3 117(3) . .
C2_3 C1_3 C7_3 124(3) . .
C1_3 C2_3 C3_3 122(3) . .
C1_3 C2_3 H2_3 119.1 . .
C3_3 C2_3 H2_3 119.1 . .
C4_3 C3_3 C2_3 113(3) . .
C4_3 C3_3 H3_3 123.4 . .
C2_3 C3_3 H3_3 123.4 . .
C5_3 C4_3 C3_3 120(3) . .
C5_3 C4_3 H4_3 119.9 . .
C3_3 C4_3 H4_3 119.9 . .
C6_3 C5_3 C4_3 126(4) . .
C6_3 C5_3 H5_3 116.9 . .
C4_3 C5_3 H5_3 116.9 . .
C5_3 C6_3 C1_3 119(4) . .
C5_3 C6_3 H6_3 120.3 . .
C1_3 C6_3 H6_3 120.3 . .
C1_3 C7_3 H7A_3 109.5 . .
C1_3 C7_3 H7B_3 109.5 . .
H7A_3 C7_3 H7B_3 109.5 . .
C1_3 C7_3 H7C_3 109.5 . .
H7A_3 C7_3 H7C_3 109.5 . .
H7B_3 C7_3 H7C_3 109.5 . .
C1_4 N1_4 N1_4 88(3) . 4_565
C1_4 N1_4 H1A_4 111.8 . .
N1_4 N1_4 H1A_4 46.0 4_565 .
C1_4 N1_4 H1B_4 110.3 . .
N1_4 N1_4 H1B_4 156.8 4_565 .
H1A_4 N1_4 H1B_4 111.9 . .
C1_4 C1_4 N1_4 92(3) 4_565 .
C1_4 C1_4 N2_4 119(2) 4_565 4_565
N1_4 C1_4 N2_4 92(4) . 4_565
C1_4 C1_4 C2_4 63.1(17) 4_565 .
N1_4 C1_4 C2_4 110(4) . .
N2_4 C1_4 C2_4 58.6(14) 4_565 .
C1_4 C1_4 H1C_4 62.8 4_565 .
N1_4 C1_4 H1C_4 112.7 . .
N2_4 C1_4 H1C_4 154.8 4_565 .
C2_4 C1_4 H1C_4 110.3 . .
C1_4 C1_4 H1D_4 159.7 4_565 .
N1_4 C1_4 H1D_4 108.4 . .
N2_4 C1_4 H1D_4 61.5 4_565 .
C2_4 C1_4 H1D_4 108.4 . .
H1C_4 C1_4 H1D_4 107.2 . .
N2_4 C2_4 N2_4 148(5) 4_565 .
N2_4 C2_4 C1_4 59(3) 4_565 .
N2_4 C2_4 C1_4 110(3) . .
N2_4 C2_4 C1_4 110(3) 4_565 4_565
N2_4 C2_4 C1_4 59(3) . 4_565
C1_4 C2_4 C1_4 54(3) . 4_565
N2_4 C2_4 H2A_4 106.0 4_565 .
N2_4 C2_4 H2A_4 106.0 . .
C1_4 C2_4 H2A_4 107.6 . .
C1_4 C2_4 H2A_4 107.6 4_565 .
N2_4 C2_4 H2B_4 56.9 4_565 .
N2_4 C2_4 H2B_4 112.0 . .
C1_4 C2_4 H2B_4 111.8 . .
C1_4 C2_4 H2B_4 143.5 4_565 .
H2A_4 C2_4 H2B_4 108.9 . .
C1_4 N2_4 C2_4 62.8(16) 4_565 .
C1_4 N2_4 H2C_4 161.3 4_565 .
C2_4 N2_4 H2C_4 108.9 . .
C1_4 N2_4 H2D_4 89.2 4_565 .
C2_4 N2_4 H2D_4 107.6 . .
H2C_4 N2_4 H2D_4 109.5 . .
C1_4 N2_4 H2E_4 62.9 4_565 .
C2_4 N2_4 H2E_4 112.0 . .
H2C_4 N2_4 H2E_4 109.5 . .
H2D_4 N2_4 H2E_4 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U Bi7 3.0679(11) .
U Bi1A 3.215(11) .
U Bi1 3.2290(17) 4_565
U Bi1 3.2290(17) .
U Bi2A 3.250(12) .
U Bi2 3.3663(11) .
U Bi4 3.3736(12) .
U Bi5 3.4074(9) .
U Bi5 3.4074(9) 4_565
U Bi6 3.4289(8) 4_565
U Bi6 3.4289(8) .
U Bi3 3.4515(6) .
Bi1 Tl1A 0.538(9) .
Bi1 Bi1A 2.803(8) .
Bi1 Bi3 2.9472(13) .
Bi1 Bi2A 2.975(9) .
Bi1 Tl2 3.0934(14) .
Bi1 Tl1 3.1033(12) .
Tl1A Bi2A 3.134(13) .
Tl1A Bi1A 3.135(11) .
Tl1A Tl2 3.175(9) .
Tl1A Bi3 3.217(9) .
Tl1A Tl1 3.368(9) .
Tl1 Bi1A 0.560(10) .
Tl1 Bi2 3.0599(16) .
Tl1 Bi1 3.1032(12) 4_565
Tl1 Tl1A 3.368(9) 4_565
Bi1A Bi1 2.803(8) 4_565
Bi1A Bi2 2.833(11) .
Bi1A Tl1A 3.135(11) 4_565
Tl2 Bi2A 0.517(11) .
Tl2 Bi4 3.0493(19) .
Tl2 Bi1 3.0933(14) 4_565
Tl2 Tl1A 3.175(9) 4_565
Bi2A Bi4 2.641(14) .
Bi2A Bi1 2.975(9) 4_565
Bi2A Tl1A 3.134(13) 4_565
Bi2 Bi5 3.0002(8) .
Bi2 Bi5 3.0002(8) 4_565
Bi3 Bi6 2.9950(9) .
Bi3 Bi5 3.0175(9) .
Bi4 Bi6 2.9885(9) 4_565
Bi4 Bi6 2.9886(10) .
Bi5 Bi7 3.2944(9) .
Bi6 Bi7 3.2842(9) .
Bi7 Bi6 3.2842(9) 4_565
Bi7 Bi5 3.2944(9) 4_565
N1_1 C13_1 1.44(3) .
N1_1 C7_1 1.44(2) .
N1_1 C1_1 1.46(3) .
N2_1 C6_1 1.41(3) .
N2_1 C18_1 1.47(3) .
N2_1 C12_1 1.49(3) .
C1_1 C2_1 1.44(4) .
C1_1 H1A_1 0.9900 .
C1_1 H1B_1 0.9900 .
C2_1 O1_1 1.40(3) .
C2_1 H2A_1 0.9900 .
C2_1 H2B_1 0.9900 .
O1_1 C3_1 1.50(3) .
C3_1 C4_1 1.47(4) .
C3_1 H3A_1 0.9900 .
C3_1 H3B_1 0.9900 .
C4_1 O2_1 1.41(3) .
C4_1 H4A_1 0.9900 .
C4_1 H4B_1 0.9900 .
O2_1 C5_1 1.41(3) .
C5_1 C6_1 1.48(3) .
C5_1 H5A_1 0.9900 .
C5_1 H5B_1 0.9900 .
C6_1 H6A_1 0.9900 .
C6_1 H6B_1 0.9900 .
C7_1 C8_1 1.49(3) .
C7_1 H7A_1 0.9900 .
C7_1 H7B_1 0.9900 .
C8_1 O3_1 1.42(3) .
C8_1 H8A_1 0.9900 .
C8_1 H8B_1 0.9900 .
O3_1 C9_1 1.32(2) .
C9_1 C10_1 1.324(19) .
C9_1 H9A_1 0.9900 .
C9_1 H9B_1 0.9900 .
C10_1 O4_1 1.39(2) .
C10_1 H10A_1 0.9900 .
C10_1 H10B_1 0.9900 .
O4_1 C11_1 1.44(3) .
C11_1 C12_1 1.51(3) .
C11_1 H11A_1 0.9900 .
C11_1 H11B_1 0.9900 .
C12_1 H12A_1 0.9900 .
C12_1 H12B_1 0.9900 .
C13_1 C14_1 1.45(3) .
C13_1 H13A_1 0.9900 .
C13_1 H13B_1 0.9900 .
C14_1 O5_1 1.43(2) .
C14_1 H14A_1 0.9900 .
C14_1 H14B_1 0.9900 .
O5_1 C15_1 1.438(18) .
C15_1 C16_1 1.50(2) .
C15_1 H15A_1 0.9900 .
C15_1 H15B_1 0.9900 .
C16_1 O6_1 1.42(2) .
C16_1 H16A_1 0.9900 .
C16_1 H16B_1 0.9900 .
O6_1 C17_1 1.39(2) .
C17_1 C18_1 1.43(3) .
C17_1 H17A_1 0.9900 .
C17_1 H17B_1 0.9900 .
C18_1 H18A_1 0.9900 .
C18_1 H18B_1 0.9900 .
N1_2 C1_2 1.42(3) .
N1_2 C7_2 1.43(3) .
N1_2 C13_2 1.43(3) .
N2_2 C6_2 1.41(4) .
N2_2 C18_2 1.45(3) .
N2_2 C12_2 1.49(3) .
C1_2 C2_2 1.44(4) .
C1_2 H1A_2 0.9900 .
C1_2 H1B_2 0.9900 .
C2_2 O1_2 1.38(3) .
C2_2 H2A_2 0.9900 .
C2_2 H2B_2 0.9900 .
O1_2 C3_2 1.50(3) .
C3_2 C4_2 1.50(4) .
C3_2 H3A_2 0.9900 .
C3_2 H3B_2 0.9900 .
C4_2 O2_2 1.43(3) .
C4_2 H4A_2 0.9900 .
C4_2 H4B_2 0.9900 .
O2_2 C5_2 1.40(3) .
C5_2 C6_2 1.50(4) .
C5_2 H5A_2 0.9900 .
C5_2 H5B_2 0.9900 .
C6_2 H6A_2 0.9900 .
C6_2 H6B_2 0.9900 .
C7_2 C8_2 1.49(3) .
C7_2 H7A_2 0.9900 .
C7_2 H7B_2 0.9900 .
C8_2 O3_2 1.41(3) .
C8_2 H8A_2 0.9900 .
C8_2 H8B_2 0.9900 .
O3_2 C9_2 1.35(3) .
C9_2 C10_2 1.31(3) .
C9_2 H9A_2 0.9900 .
C9_2 H9B_2 0.9900 .
C10_2 O4_2 1.39(3) .
C10_2 H10A_2 0.9900 .
C10_2 H10B_2 0.9900 .
O4_2 C11_2 1.44(3) .
C11_2 C12_2 1.50(3) .
C11_2 H11A_2 0.9900 .
C11_2 H11B_2 0.9900 .
C12_2 H12A_2 0.9900 .
C12_2 H12B_2 0.9900 .
C13_2 C14_2 1.43(3) .
C13_2 H13A_2 0.9900 .
C13_2 H13B_2 0.9900 .
C14_2 O5_2 1.42(3) .
C14_2 H14A_2 0.9900 .
C14_2 H14B_2 0.9900 .
O5_2 C15_2 1.44(2) .
C15_2 C16_2 1.52(3) .
C15_2 H15A_2 0.9900 .
C15_2 H15B_2 0.9900 .
C16_2 O6_2 1.41(3) .
C16_2 H16A_2 0.9900 .
C16_2 H16B_2 0.9900 .
O6_2 C17_2 1.37(3) .
C17_2 C18_2 1.41(3) .
C17_2 H17A_2 0.9900 .
C17_2 H17B_2 0.9900 .
C18_2 H18A_2 0.9900 .
C18_2 H18B_2 0.9900 .
C1_3 C6_3 1.39(4) .
C1_3 C2_3 1.39(4) .
C1_3 C7_3 1.50(5) .
C2_3 C3_3 1.47(4) .
C2_3 H2_3 0.9500 .
C3_3 C4_3 1.41(6) .
C3_3 H3_3 0.9500 .
C4_3 C5_3 1.37(6) .
C4_3 H4_3 0.9500 .
C5_3 C6_3 1.27(5) .
C5_3 H5_3 0.9500 .
C6_3 H6_3 0.9500 .
C7_3 H7A_3 0.9800 .
C7_3 H7B_3 0.9800 .
C7_3 H7C_3 0.9800 .
N1_4 C1_4 1.446(10) .
N1_4 N1_4 1.46(12) 4_565
N1_4 H1A_4 1.0547 .
N1_4 H1B_4 0.9902 .
C1_4 C1_4 1.37(8) 4_565
C1_4 N2_4 1.46(6) 4_565
C1_4 C2_4 1.517(10) .
C1_4 H1C_4 0.9900 .
C1_4 H1D_4 0.9902 .
C2_4 N2_4 1.456(10) 4_565
C2_4 N2_4 1.456(10) .
C2_4 C1_4 1.517(10) 4_565
C2_4 H2A_4 0.9898 .
C2_4 H2B_4 0.9900 .
N2_4 C1_4 1.46(6) 4_565
N2_4 H2C_4 0.9101 .
N2_4 H2D_4 0.9102 .
N2_4 H2E_4 0.9100 .
