#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117289.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_4117289
loop_
_publ_author_name
'Felicitas Lips'
'Małgorzata Hołyńska'
'Rodolphe Clérac'
'Uwe Linne'
'Inga Schellenberg'
'Rainer Pöttgen'
'Florian Weigend'
'Stefanie Dehnen'
_publ_section_title
;
 Doped Semimetal Clusters: Ternary, Intermetalloid Anions [Ln@Sn7Bi7]4-
 and [Ln@Sn4Bi9]4- (Ln = La, Ce) with Adjustable Magnetic Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1181
_journal_page_last               1191
_journal_paper_doi               10.1021/ja209226b
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'4(C18 H36 K N2 O6), 0.7(Sn7 Bi7), 0.3(Sn4 Bi9), 0.7(C2H8N2)'
_chemical_formula_sum            'C73.4 H149.6 Bi7.6 K4 La N9.4 O24 Sn6.1'
_chemical_formula_weight         4155.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 117.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.476(6)
_cell_length_b                   16.345(3)
_cell_length_c                   29.076(6)
_cell_measurement_reflns_used    54832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      4.62
_cell_volume                     12044(5)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  IPDS2t
_diffrn_measurement_method       /w
_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  0.1239
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            76768
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    12.841
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe, X-area ver. 1.54'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_description       'rhombus-like plate'
_exptl_crystal_F_000             7666
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.75
_refine_diff_density_min         -5.61
_refine_diff_density_rms         0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         21133
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1457P)²+145.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2225
_refine_ls_wR_factor_ref         0.2537
_reflns_number_gt                16072
_reflns_number_total             21133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209226b_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        12044(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum
'C73.40 H149.60 Bi7.60 K4 La N9.40 O24 Sn6.10'
_cod_database_code               4117289
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.86895(15) 0.8662(3) 0.58093(16) 0.0917(13) Uani 0.30 1 d P . .
Bi2 Bi 0.87416(7) 0.77921(12) 0.58925(7) 0.0840(5) Uani 0.70 1 d P . .
Bi3 Bi 0.87910(7) 0.95293(12) 0.57787(7) 0.0891(5) Uani 0.70 1 d P . .
Bi4 Bi 0.78155(4) 1.02390(5) 0.57647(3) 0.0439(2) Uani 0.60 1 d P . .
Sn4 Sn 0.78155(4) 1.02390(5) 0.57647(3) 0.0439(2) Uani 0.40 1 d P . .
Bi5 Bi 0.75581(6) 1.07992(8) 0.46971(5) 0.0599(3) Uani 0.30 1 d P . .
Sn5 Sn 0.75581(6) 1.07992(8) 0.46971(5) 0.0599(3) Uani 0.70 1 d P . .
Bi6 Bi 0.84172(4) 0.98063(6) 0.46552(4) 0.0540(2) Uani 0.70 1 d P . .
Sn6 Sn 0.84172(4) 0.98063(6) 0.46552(4) 0.0540(2) Uani 0.30 1 d P . .
Bi7 Bi 0.80014(5) 0.82889(8) 0.40101(4) 0.0537(3) Uani 0.40 1 d P . .
Sn7 Sn 0.80014(5) 0.82889(8) 0.40101(4) 0.0537(3) Uani 0.60 1 d P . .
Bi8 Bi 0.83143(3) 0.70658(6) 0.48541(4) 0.0475(2) Uani 0.70 1 d P . .
Sn8 Sn 0.83143(3) 0.70658(6) 0.48541(4) 0.0475(2) Uani 0.30 1 d P . .
Bi9 Bi 0.73870(5) 0.65230(7) 0.49920(5) 0.0485(3) Uani 0.30 1 d P . .
Sn9 Sn 0.73870(5) 0.65230(7) 0.49920(5) 0.0485(3) Uani 0.70 1 d P . .
Bi10 Bi 0.77306(4) 0.75033(6) 0.59626(3) 0.0427(2) Uani 0.60 1 d P . .
Sn10 Sn 0.77306(4) 0.75033(6) 0.59626(3) 0.0427(2) Uani 0.40 1 d P . .
Bi11 Bi 0.70424(5) 0.89971(7) 0.57479(4) 0.0557(3) Uani 0.40 1 d P . .
Sn11 Sn 0.70424(5) 0.89971(7) 0.57479(4) 0.0557(3) Uani 0.60 1 d P . .
Bi12 Bi 0.62590(4) 0.88802(6) 0.46463(4) 0.0384(2) Uani 0.30 1 d P . .
Sn12 Sn 0.62590(4) 0.88802(6) 0.46463(4) 0.0384(2) Uani 0.70 1 d P . .
Bi13 Bi 0.64761(3) 0.73853(5) 0.41874(3) 0.03327(18) Uani 0.60 1 d P . .
Sn13 Sn 0.64761(3) 0.73853(5) 0.41874(3) 0.03327(18) Uani 0.40 1 d P . .
Bi14 Bi 0.68482(4) 0.84361(6) 0.35685(3) 0.0376(2) Uani 0.30 1 d P . .
Sn14 Sn 0.68482(4) 0.84361(6) 0.35685(3) 0.0376(2) Uani 0.70 1 d P . .
Bi15 Bi 0.65951(3) 0.99307(5) 0.40045(3) 0.0432(2) Uani 0.70 1 d P . .
Sn15 Sn 0.65951(3) 0.99307(5) 0.40045(3) 0.0432(2) Uani 0.30 1 d P . .
La1 La 0.75529(4) 0.86547(6) 0.49017(4) 0.0338(2) Uani 1 1 d . . .
K1 K 0.62599(15) 0.4073(2) 0.26277(14) 0.0360(8) Uani 1 1 d . . .
K2 K 0.52172(15) 0.3296(2) 0.44582(14) 0.0357(8) Uani 1 1 d . . .
K3 K 0.98951(19) 0.3614(3) 0.63108(18) 0.0555(11) Uani 1 1 d . A .
K4 K 0.8280(2) 0.3676(4) 0.76807(19) 0.0623(13) Uani 1 1 d . . .
O1 O 0.4385(5) 0.3531(8) 0.4739(5) 0.042(3) Uani 1 1 d . . .
O2 O 0.5059(5) 0.1644(8) 0.4210(5) 0.042(3) Uani 1 1 d . . .
O3 O 0.5635(5) 0.4605(8) 0.4128(5) 0.042(3) Uani 1 1 d . . .
O4 O 0.6107(5) 0.2272(8) 0.4724(5) 0.043(3) Uani 1 1 d . . .
O5 O 0.5813(5) 0.5644(8) 0.2449(5) 0.041(3) Uani 1 1 d . . .
O6 O 0.5472(5) 0.3816(8) 0.5463(5) 0.046(3) Uani 1 1 d . . .
O7 O 0.4691(6) 0.3850(10) 0.3408(5) 0.051(3) Uani 1 1 d . . .
O8 O 0.5160(5) 0.4279(9) 0.2290(5) 0.050(3) Uani 1 1 d . . .
O9 O 0.6998(6) 0.4459(10) 0.2251(6) 0.060(4) Uani 1 1 d . . .
O10 O 0.6404(6) 0.2691(9) 0.3257(6) 0.054(4) Uani 1 1 d . . .
O11 O 0.9939(9) 0.4051(18) 0.5402(9) 0.114(8) Uani 1 1 d D A .
O12 O 0.6922(6) 0.4154(10) 0.3719(5) 0.052(4) Uani 1 1 d . . .
O13 O 0.7814(7) 0.4186(13) 0.6649(6) 0.076(5) Uani 1 1 d D . .
O14 O 0.6129(8) 0.3410(12) 0.1704(6) 0.081(5) Uani 1 1 d . . .
O15 O 0.9177(9) 0.4834(16) 0.6292(8) 0.103(8) Uani 1 1 d D A .
O16 O 0.8941(10) 0.4934(18) 0.8076(11) 0.129(9) Uani 1 1 d D . .
O17 O 0.7299(11) 0.3989(16) 0.7739(9) 0.115(6) Uani 1 1 d D . .
O18 O 1.0860(10) 0.3557(17) 0.6275(11) 0.124(8) Uani 1 1 d DU A .
O19 O 0.8267(9) 0.2556(13) 0.6983(7) 0.100(8) Uani 1 1 d D . .
O20 O 0.7932(10) 0.2722(16) 0.8267(12) 0.123(7) Uani 1 1 d D . .
O21 O 0.9105(9) 0.2474(18) 0.5927(13) 0.153(12) Uani 1 1 d D A .
O22 O 0.9952(9) 0.2290(18) 0.6967(11) 0.172(13) Uani 1 1 d DU . .
O23 O 0.9306(9) 0.3385(13) 0.8434(14) 0.147(11) Uani 1 1 d D . .
O24 O 1.0267(11) 0.482(2) 0.7122(11) 0.173(13) Uani 1 1 d DU . .
N1 N 0.4097(6) 0.2725(9) 0.3728(6) 0.040(3) Uani 1 1 d . . .
N2 N 0.6310(6) 0.3933(9) 0.5173(6) 0.042(4) Uani 1 1 d . . .
N3 N 0.6968(7) 0.5469(11) 0.3077(7) 0.051(4) Uani 1 1 d . . .
N4 N 0.5538(9) 0.2669(14) 0.2181(8) 0.066(5) Uani 1 1 d . . .
N5 N 0.7792(10) 0.5347(16) 0.7381(8) 0.108(8) Uani 1 1 d D . .
N6 N 0.8689(11) 0.1884(17) 0.8004(11) 0.107(7) Uani 1 1 d DU . .
N7 N 0.8867(10) 0.3923(18) 0.5295(9) 0.108(9) Uani 1 1 d DU . .
N8 N 1.0911(12) 0.337(2) 0.7328(11) 0.134(8) Uani 1 1 d DU . .
C1 C 0.4951(8) 0.5024(14) 0.2032(9) 0.053(5) Uani 1 1 d . . .
H1A H 0.4580 0.5083 0.1966 0.064 Uiso 1 1 calc R . .
H1B H 0.4960 0.5028 0.1695 0.064 Uiso 1 1 calc R . .
C2 C 0.5277(8) 0.5733(13) 0.2363(8) 0.049(5) Uani 1 1 d . . .
H2A H 0.5131 0.6258 0.2185 0.059 Uiso 1 1 calc R . .
H2B H 0.5265 0.5735 0.2698 0.059 Uiso 1 1 calc R . .
C3 C 0.5931(10) 0.4309(13) 0.5761(7) 0.054(5) Uani 1 1 d . . .
H3A H 0.6005 0.4318 0.6128 0.064 Uiso 1 1 calc R . .
H3B H 0.5871 0.4878 0.5630 0.064 Uiso 1 1 calc R . .
C4 C 0.6143(8) 0.6294(11) 0.2803(8) 0.047(5) Uani 1 1 d . . .
H4A H 0.5978 0.6835 0.2677 0.056 Uiso 1 1 calc R . .
H4B H 0.6174 0.6207 0.3152 0.056 Uiso 1 1 calc R . .
C5 C 0.6178(9) 0.4845(13) 0.4417(8) 0.050(5) Uani 1 1 d . . .
H5A H 0.6222 0.5418 0.4333 0.060 Uiso 1 1 calc R . .
H5B H 0.6403 0.4492 0.4320 0.060 Uiso 1 1 calc R . .
C6 C 0.5511(8) 0.1221(13) 0.4226(8) 0.049(5) Uani 1 1 d . . .
H6A H 0.5570 0.1393 0.3931 0.059 Uiso 1 1 calc R . .
H6B H 0.5445 0.0624 0.4199 0.059 Uiso 1 1 calc R . .
C7 C 0.4097(9) 0.1819(13) 0.3761(8) 0.051(5) Uani 1 1 d . . .
H7A H 0.3773 0.1605 0.3469 0.062 Uiso 1 1 calc R . .
H7B H 0.4088 0.1659 0.4085 0.062 Uiso 1 1 calc R . .
C8 C 0.5039(8) 0.4056(11) 0.5553(7) 0.044(5) Uani 1 1 d . . .
H8A H 0.4925 0.4617 0.5420 0.052 Uiso 1 1 calc R . .
H8B H 0.5148 0.4057 0.5929 0.052 Uiso 1 1 calc R . .
C9 C 0.3905(9) 0.3049(13) 0.4454(8) 0.051(5) Uani 1 1 d . . .
H9A H 0.3623 0.3259 0.4531 0.061 Uiso 1 1 calc R . .
H9B H 0.3975 0.2473 0.4570 0.061 Uiso 1 1 calc R . .
C10 C 0.5988(8) 0.1410(12) 0.4722(8) 0.046(5) Uani 1 1 d . . .
H10A H 0.5920 0.1281 0.5019 0.055 Uiso 1 1 calc R . .
H10B H 0.6290 0.1076 0.4751 0.055 Uiso 1 1 calc R . .
C11 C 0.4594(9) 0.3476(11) 0.5287(7) 0.046(5) Uani 1 1 d . . .
H11A H 0.4718 0.2911 0.5400 0.056 Uiso 1 1 calc R . .
H11B H 0.4312 0.3599 0.5386 0.056 Uiso 1 1 calc R . .
C12 C 0.3724(8) 0.3083(15) 0.3893(9) 0.053(5) Uani 1 1 d . . .
H12A H 0.3384 0.2790 0.3717 0.064 Uiso 1 1 calc R . .
H12B H 0.3661 0.3661 0.3781 0.064 Uiso 1 1 calc R . .
C13 C 0.4574(8) 0.1425(11) 0.3748(6) 0.039(4) Uani 1 1 d . . .
H13A H 0.4531 0.0823 0.3729 0.046 Uiso 1 1 calc R . .
H13B H 0.4600 0.1609 0.3436 0.046 Uiso 1 1 calc R . .
C14 C 0.4097(8) 0.3818(14) 0.3143(8) 0.051(5) Uani 1 1 d . . .
H14A H 0.3955 0.4210 0.3308 0.061 Uiso 1 1 calc R . .
H14B H 0.3959 0.3968 0.2774 0.061 Uiso 1 1 calc R . .
C15 C 0.6602(8) 0.2476(12) 0.5163(8) 0.046(5) Uani 1 1 d . . .
H15A H 0.6892 0.2146 0.5159 0.055 Uiso 1 1 calc R . .
H15B H 0.6583 0.2364 0.5489 0.055 Uiso 1 1 calc R . .
C16 C 0.3934(9) 0.2978(14) 0.3189(8) 0.050(5) Uani 1 1 d . . .
H16A H 0.4089 0.2594 0.3032 0.060 Uiso 1 1 calc R . .
H16B H 0.3545 0.2937 0.2992 0.060 Uiso 1 1 calc R . .
C17 C 0.6401(9) 0.3930(13) 0.5708(7) 0.051(5) Uani 1 1 d . . .
H17A H 0.6726 0.4245 0.5922 0.062 Uiso 1 1 calc R . .
H17B H 0.6456 0.3361 0.5838 0.062 Uiso 1 1 calc R . .
C18 C 0.4874(9) 0.4613(12) 0.3297(7) 0.046(5) Uani 1 1 d . . .
H18A H 0.4714 0.5074 0.3397 0.055 Uiso 1 1 calc R . .
H18B H 0.4761 0.4653 0.2922 0.055 Uiso 1 1 calc R . .
C19 C 0.6671(10) 0.6275(14) 0.2825(11) 0.064(6) Uani 1 1 d . . .
H19A H 0.6880 0.6748 0.3029 0.076 Uiso 1 1 calc R . .
H19B H 0.6635 0.6322 0.2471 0.076 Uiso 1 1 calc R . .
C20 C 0.5451(8) 0.4668(15) 0.3582(7) 0.050(5) Uani 1 1 d . . .
H20A H 0.5610 0.4224 0.3467 0.060 Uiso 1 1 calc R . .
H20B H 0.5568 0.5197 0.3503 0.060 Uiso 1 1 calc R . .
C21 C 0.4803(8) 0.3641(17) 0.2000(8) 0.061(7) Uani 1 1 d . . .
H21A H 0.4732 0.3671 0.1633 0.074 Uiso 1 1 calc R . .
H21B H 0.4464 0.3706 0.2013 0.074 Uiso 1 1 calc R . .
C22 C 0.6700(9) 0.3373(14) 0.5123(9) 0.056(6) Uani 1 1 d . . .
H22A H 0.7058 0.3510 0.5397 0.067 Uiso 1 1 calc R . .
H22B H 0.6696 0.3474 0.4786 0.067 Uiso 1 1 calc R . .
C23 C 0.7534(14) 0.5482(18) 0.6817(9) 0.100(9) Uani 1 1 d DU . .
H23A H 0.7519 0.6075 0.6744 0.120 Uiso 1 1 calc R . .
H23B H 0.7168 0.5271 0.6664 0.120 Uiso 1 1 calc R . .
C24 C 0.5043(9) 0.2839(14) 0.2223(8) 0.051(5) Uani 1 1 d . . .
H24A H 0.4784 0.2400 0.2042 0.061 Uiso 1 1 calc R . .
H24B H 0.5123 0.2826 0.2591 0.061 Uiso 1 1 calc R . .
C25 C 0.6351(8) 0.4764(12) 0.4997(7) 0.045(5) Uani 1 1 d . . .
H25A H 0.6721 0.4948 0.5189 0.054 Uiso 1 1 calc R . .
H25B H 0.6132 0.5138 0.5088 0.054 Uiso 1 1 calc R . .
C26 C 0.6536(15) 0.3525(18) 0.1568(12) 0.092(10) Uani 1 1 d . . .
H26A H 0.6400 0.3424 0.1194 0.111 Uiso 1 1 calc R . .
H26B H 0.6821 0.3126 0.1757 0.111 Uiso 1 1 calc R . .
C27 C 0.6604(10) 0.284(2) 0.3802(11) 0.086(9) Uani 1 1 d . . .
H27A H 0.6716 0.2319 0.3994 0.103 Uiso 1 1 calc R . .
H27B H 0.6324 0.3086 0.3870 0.103 Uiso 1 1 calc R . .
C28 C 0.7259(9) 0.5203(15) 0.2382(10) 0.063(6) Uani 1 1 d . . .
H28A H 0.7028 0.5641 0.2157 0.076 Uiso 1 1 calc R . .
H28B H 0.7581 0.5178 0.2334 0.076 Uiso 1 1 calc R . .
C29 C 0.8833(12) 0.5151(17) 0.5803(10) 0.089(8) Uani 1 1 d DU . .
H29A H 0.9036 0.5471 0.5665 0.106 Uiso 1 1 calc R A .
H29B H 0.8573 0.5520 0.5833 0.106 Uiso 1 1 calc R . .
C30 C 0.7369(11) 0.544(3) 0.7570(12) 0.149(15) Uani 1 1 d DU . .
H30A H 0.7548 0.5600 0.7939 0.179 Uiso 1 1 calc R . .
H30B H 0.7131 0.5893 0.7376 0.179 Uiso 1 1 calc R . .
C31 C 0.8553(13) 0.446(2) 0.5443(11) 0.119(13) Uani 1 1 d DU A .
H31A H 0.8383 0.4119 0.5607 0.143 Uiso 1 1 calc R . .
H31B H 0.8268 0.4693 0.5124 0.143 Uiso 1 1 calc R . .
C32 C 0.7842(13) 0.504(2) 0.6573(11) 0.104(11) Uani 1 1 d DU . .
H32A H 0.7686 0.5168 0.6199 0.125 Uiso 1 1 calc R . .
H32B H 0.8215 0.5225 0.6739 0.125 Uiso 1 1 calc R . .
C33 C 0.7412(9) 0.5397(16) 0.2967(13) 0.081(9) Uani 1 1 d . . .
H33A H 0.7647 0.4959 0.3186 0.098 Uiso 1 1 calc R . .
H33B H 0.7614 0.5916 0.3064 0.098 Uiso 1 1 calc R . .
C34 C 0.6747(13) 0.435(2) 0.1689(10) 0.090(9) Uani 1 1 d . . .
H34A H 0.6459 0.4751 0.1521 0.107 Uiso 1 1 calc R . .
H34B H 0.7009 0.4434 0.1558 0.107 Uiso 1 1 calc R . .
C35 C 0.5807(12) 0.1962(18) 0.2471(12) 0.079(8) Uani 1 1 d . . .
H35A H 0.6109 0.1839 0.2402 0.094 Uiso 1 1 calc R . .
H35B H 0.5564 0.1488 0.2353 0.094 Uiso 1 1 calc R . .
C36 C 0.6022(11) 0.2076(18) 0.3090(14) 0.093(10) Uani 1 1 d . . .
H36A H 0.5728 0.2230 0.3165 0.112 Uiso 1 1 calc R . .
H36B H 0.6177 0.1557 0.3271 0.112 Uiso 1 1 calc R . .
C37 C 0.8993(12) 0.432(3) 0.4919(11) 0.136(18) Uani 1 1 d DU A .
H37A H 0.9049 0.4912 0.5002 0.163 Uiso 1 1 calc R . .
H37B H 0.8686 0.4269 0.4573 0.163 Uiso 1 1 calc R . .
C38 C 0.8044(12) 0.370(2) 0.6399(9) 0.100(12) Uani 1 1 d D . .
H38A H 0.8430 0.3794 0.6559 0.120 Uiso 1 1 calc R . .
H38B H 0.7892 0.3850 0.6029 0.120 Uiso 1 1 calc R . .
C39 C 0.7047(15) 0.471(2) 0.7518(15) 0.115(6) Uani 1 1 d DU . .
H39A H 0.6806 0.4848 0.7668 0.138 Uiso 1 1 calc R . .
H39B H 0.6824 0.4614 0.7145 0.138 Uiso 1 1 calc R . .
C40 C 0.8609(14) 0.312(2) 0.5134(12) 0.128(11) Uani 1 1 d DU A .
H40A H 0.8241 0.3224 0.4871 0.154 Uiso 1 1 calc RD . .
H40B H 0.8785 0.2834 0.4953 0.154 Uiso 1 1 calc RD . .
C41 C 0.8582(14) 0.253(3) 0.5502(12) 0.128(11) Uani 1 1 d D . .
H41A H 0.8329 0.2720 0.5625 0.154 Uiso 1 1 calc R A .
H41B H 0.8465 0.1989 0.5336 0.154 Uiso 1 1 calc R . .
C42 C 0.7172(10) 0.5516(16) 0.3648(8) 0.062(6) Uani 1 1 d . . .
H42A H 0.6893 0.5748 0.3724 0.075 Uiso 1 1 calc R . .
H42B H 0.7476 0.5897 0.3791 0.075 Uiso 1 1 calc R . .
C43 C 0.9489(12) 0.397(3) 0.4894(13) 0.123(12) Uani 1 1 d DU . .
H43A H 0.9432 0.3391 0.4789 0.148 Uiso 1 1 calc RD A .
H43B H 0.9555 0.4280 0.4635 0.148 Uiso 1 1 calc R . .
C44 C 0.7417(19) 0.393(3) 0.8221(15) 0.153(12) Uani 1 1 d D . .
H44A H 0.7095 0.4035 0.8261 0.183 Uiso 1 1 calc R . .
H44B H 0.7675 0.4364 0.8413 0.183 Uiso 1 1 calc R . .
C45 C 0.5424(12) 0.255(2) 0.1641(10) 0.090(10) Uani 1 1 d . . .
H45A H 0.5266 0.2002 0.1527 0.108 Uiso 1 1 calc R . .
H45B H 0.5161 0.2962 0.1425 0.108 Uiso 1 1 calc R . .
C46 C 1.0382(11) 0.380(2) 0.5335(13) 0.113(13) Uani 1 1 d D . .
H46A H 1.0396 0.4101 0.5046 0.135 Uiso 1 1 calc R A .
H46B H 1.0364 0.3206 0.5261 0.135 Uiso 1 1 calc R . .
C47 C 0.7343(9) 0.4710(16) 0.3920(9) 0.063(6) Uani 1 1 d . . .
H47A H 0.7643 0.4493 0.3874 0.076 Uiso 1 1 calc R . .
H47B H 0.7462 0.4785 0.4295 0.076 Uiso 1 1 calc R . .
C48 C 1.1343(12) 0.361(3) 0.6746(14) 0.187(14) Uani 1 1 d DU . .
H48A H 1.1414 0.4197 0.6848 0.224 Uiso 1 1 calc RD A .
H48B H 1.1636 0.3411 0.6683 0.224 Uiso 1 1 calc RD . .
C49 C 0.8701(14) 0.562(3) 0.8116(15) 0.129(9) Uani 1 1 d D . .
H49A H 0.8969 0.6059 0.8250 0.155 Uiso 1 1 calc RD . .
H49B H 0.8579 0.5522 0.8380 0.155 Uiso 1 1 calc R . .
C50 C 0.7060(9) 0.3407(17) 0.3974(9) 0.065(7) Uani 1 1 d . . .
H50A H 0.7205 0.3501 0.4350 0.078 Uiso 1 1 calc R . .
H50B H 0.7340 0.3151 0.3910 0.078 Uiso 1 1 calc R . .
C51 C 1.1334(13) 0.314(3) 0.7185(17) 0.187(14) Uani 1 1 d DU A .
H51A H 1.1291 0.2549 0.7091 0.224 Uiso 1 1 calc R . .
H51B H 1.1680 0.3201 0.7493 0.224 Uiso 1 1 calc R . .
C52 C 0.5873(16) 0.262(2) 0.1564(14) 0.113(12) Uani 1 1 d . . .
H52A H 0.5771 0.2513 0.1195 0.135 Uiso 1 1 calc R . .
H52B H 0.6129 0.2192 0.1770 0.135 Uiso 1 1 calc R . .
C53 C 0.7926(15) 0.2786(19) 0.6456(10) 0.107(13) Uani 1 1 d D . .
H53A H 0.7551 0.2717 0.6378 0.128 Uiso 1 1 calc R . .
H53B H 0.7997 0.2441 0.6215 0.128 Uiso 1 1 calc R . .
C54 C 0.8230(12) 0.5942(18) 0.7627(11) 0.108(8) Uani 1 1 d D . .
H54A H 0.8093 0.6441 0.7718 0.129 Uiso 1 1 calc R . .
H54B H 0.8356 0.6101 0.7374 0.129 Uiso 1 1 calc R . .
C55 C 1.0886(13) 0.401(3) 0.5870(14) 0.153(19) Uani 1 1 d D A .
H55A H 1.1212 0.3866 0.5847 0.184 Uiso 1 1 calc R . .
H55B H 1.0893 0.4602 0.5942 0.184 Uiso 1 1 calc R . .
C56 C 0.9075(13) 0.190(3) 0.6286(18) 0.153(12) Uani 1 1 d D . .
H56A H 0.8869 0.1411 0.6099 0.183 Uiso 1 1 calc R A .
H56B H 0.8897 0.2150 0.6475 0.183 Uiso 1 1 calc R . .
C57 C 0.9419(14) 0.479(2) 0.8584(14) 0.123(15) Uani 1 1 d D . .
H57A H 0.9322 0.4649 0.8861 0.147 Uiso 1 1 calc R . .
H57B H 0.9659 0.5270 0.8692 0.147 Uiso 1 1 calc R . .
C58 C 0.8337(14) 0.1477(19) 0.8167(15) 0.107(7) Uani 1 1 d D . .
H58A H 0.8498 0.0961 0.8347 0.129 Uiso 1 1 calc R . .
H58B H 0.8000 0.1344 0.7861 0.129 Uiso 1 1 calc R . .
C59 C 0.9657(13) 0.4056(19) 0.843(2) 0.147(11) Uani 1 1 d D . .
H59A H 0.9634 0.4130 0.8081 0.176 Uiso 1 1 calc R . .
H59B H 1.0029 0.3959 0.8683 0.176 Uiso 1 1 calc R . .
C60 C 0.7641(19) 0.313(3) 0.8461(17) 0.153(12) Uani 1 1 d D . .
H60A H 0.7866 0.3216 0.8835 0.183 Uiso 1 1 calc R . .
H60B H 0.7345 0.2769 0.8424 0.183 Uiso 1 1 calc R . .
C61 C 1.0240(15) 0.251(4) 0.7515(18) 0.22(6) Uani 0.50 1 d PDU A 1
H61A H 1.0235 0.2052 0.7736 0.264 Uiso 0.50 1 calc PR A 1
H61B H 1.0085 0.3000 0.7591 0.264 Uiso 0.50 1 calc PRD A 1
C611 C 1.0492(17) 0.197(3) 0.724(2) 0.093(5) Uani 0.50 1 d PDU A 2
H61C H 1.0631 0.1831 0.6992 0.112 Uiso 0.50 1 calc PR A 2
H61D H 1.0506 0.1474 0.7441 0.112 Uiso 0.50 1 calc PR A 2
C62 C 0.9379(16) 0.545(2) 0.6700(13) 0.132(17) Uani 1 1 d D . .
H62A H 0.9092 0.5657 0.6771 0.159 Uiso 1 1 calc R A .
H62B H 0.9535 0.5911 0.6599 0.159 Uiso 1 1 calc R . .
C63 C 0.9539(14) 0.265(2) 0.8435(18) 0.119(9) Uani 1 1 d D . .
H63A H 0.9893 0.2638 0.8736 0.143 Uiso 1 1 calc R . .
H63B H 0.9585 0.2616 0.8118 0.143 Uiso 1 1 calc R . .
C64 C 0.8664(18) 0.147(2) 0.7552(12) 0.138(13) Uani 1 1 d D . .
H64A H 0.8657 0.0866 0.7596 0.166 Uiso 1 1 calc R . .
H64B H 0.8976 0.1606 0.7502 0.166 Uiso 1 1 calc R . .
C65 C 0.9221(12) 0.190(2) 0.8459(15) 0.119(9) Uani 1 1 d DU . .
H65A H 0.9415 0.1397 0.8467 0.143 Uiso 1 1 calc R . .
H65B H 0.9182 0.1926 0.8780 0.143 Uiso 1 1 calc R . .
C66 C 1.0814(14) 0.268(2) 0.7603(14) 0.134(8) Uani 1 1 d D A .
H66A H 1.1035 0.2773 0.7978 0.161 Uiso 1 1 calc RD B 1
H66B H 1.0946 0.2180 0.7511 0.161 Uiso 1 1 calc R B 1
C67 C 0.8230(16) 0.206(2) 0.8541(16) 0.123(7) Uani 1 1 d D . .
H67A H 0.8040 0.1757 0.8700 0.147 Uiso 1 1 calc R . .
H67B H 0.8570 0.2253 0.8822 0.147 Uiso 1 1 calc R . .
C68 C 1.1066(17) 0.406(3) 0.7677(16) 0.203(18) Uani 1 1 d DU A .
H68A H 1.1241 0.3850 0.8035 0.244 Uiso 1 1 calc RD . .
H68B H 1.1331 0.4383 0.7623 0.244 Uiso 1 1 calc RD . .
C69 C 0.9608(13) 0.166(3) 0.6647(16) 0.172(13) Uani 1 1 d D A .
H69A H 0.9586 0.1226 0.6875 0.207 Uiso 1 1 calc R . .
H69B H 0.9775 0.1409 0.6446 0.207 Uiso 1 1 calc R . .
C70 C 1.0643(19) 0.462(3) 0.7631(17) 0.203(18) Uani 1 1 d DU A .
H70A H 1.0456 0.4369 0.7811 0.244 Uiso 1 1 calc RD . .
H70B H 1.0807 0.5133 0.7815 0.244 Uiso 1 1 calc R . .
C71 C 0.8150(19) 0.175(2) 0.7080(14) 0.138(13) Uani 1 1 d D . .
H71A H 0.8064 0.1394 0.6778 0.166 Uiso 1 1 calc R . .
H71B H 0.7849 0.1753 0.7163 0.166 Uiso 1 1 calc R . .
C72 C 0.9803(15) 0.501(3) 0.7181(14) 0.173(13) Uani 1 1 d D A .
H72A H 0.9905 0.5372 0.7486 0.208 Uiso 1 1 calc R . .
H72B H 0.9654 0.4503 0.7244 0.208 Uiso 1 1 calc R . .
NE8 N 0.5147(10) 0.1106(16) 0.5302(9) 0.079(6) Uani 1 1 d . . .
CE7 C 0.5239(12) 0.0197(18) 0.5225(11) 0.078(8) Uani 1 1 d . . .
HE7A H 0.5550 0.0151 0.5159 0.094 Uiso 1 1 calc R . .
HE7B H 0.5318 -0.0106 0.5547 0.094 Uiso 1 1 calc R . .
N1E N 0.941(2) 0.164(4) 0.472(2) 0.030(5) Uani 0.20 1 d PDU C 1
N2E N 1.023(2) 0.184(3) 0.583(2) 0.022(5) Uani 0.20 1 d PDU C 1
C1E C 0.994(3) 0.135(6) 0.494(2) 0.046(5) Uani 0.20 1 d PDU C 1
H1EA H 1.0174 0.1773 0.4909 0.055 Uiso 0.20 1 calc PR C 1
H1EB H 0.9961 0.0856 0.4745 0.055 Uiso 0.20 1 calc PR C 1
C2E C 1.012(5) 0.113(5) 0.551(2) 0.082(5) Uani 0.20 1 d PDU C 1
H2EA H 0.9842 0.0801 0.5542 0.098 Uiso 0.20 1 calc PR C 1
H2EB H 1.0444 0.0786 0.5643 0.098 Uiso 0.20 1 calc PR C 1
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'
Sn Sn -0.6537 1.4246 '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'
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
Bi2 Bi1 Bi3 164.5(3) .
Bi2 Bi1 La1 97.29(19) .
Bi3 Bi1 La1 96.3(2) .
Bi2 Bi1 Bi10 58.17(17) .
Bi3 Bi1 Bi10 136.0(3) .
La1 Bi1 Bi10 62.42(8) .
Bi2 Bi1 Bi4 137.9(3) .
Bi3 Bi1 Bi4 56.34(19) .
La1 Bi1 Bi4 61.93(9) .
Bi10 Bi1 Bi4 79.82(10) .
Bi2 Bi1 Bi8 52.05(17) .
Bi3 Bi1 Bi8 130.9(2) .
La1 Bi1 Bi8 60.93(8) .
Bi10 Bi1 Bi8 74.52(9) .
Bi4 Bi1 Bi8 122.86(11) .
Bi2 Bi1 Bi6 129.2(3) .
Bi3 Bi1 Bi6 53.32(16) .
La1 Bi1 Bi6 60.82(8) .
Bi10 Bi1 Bi6 123.24(11) .
Bi4 Bi1 Bi6 74.87(10) .
Bi8 Bi1 Bi6 78.21(9) .
Bi1 Bi2 Bi3 7.82(17) .
Bi1 Bi2 Bi8 105.3(2) .
Bi3 Bi2 Bi8 107.45(7) .
Bi1 Bi2 Bi10 97.9(2) .
Bi3 Bi2 Bi10 105.15(7) .
Bi8 Bi2 Bi10 92.61(6) .
Bi1 Bi2 La1 59.26(16) .
Bi3 Bi2 La1 66.18(5) .
Bi8 Bi2 La1 62.41(5) .
Bi10 Bi2 La1 62.30(4) .
Bi1 Bi3 Bi2 7.71(18) .
Bi1 Bi3 Bi6 103.51(19) .
Bi2 Bi3 Bi6 105.41(7) .
Bi1 Bi3 Bi4 99.7(2) .
Bi2 Bi3 Bi4 106.91(8) .
Bi6 Bi3 Bi4 93.50(6) .
Bi1 Bi3 La1 59.74(16) .
Bi2 Bi3 La1 66.56(5) .
Bi6 Bi3 La1 62.26(5) .
Bi4 Bi3 La1 62.48(4) .
Bi11 Bi4 Bi5 111.24(5) .
Bi11 Bi4 Bi3 114.24(6) .
Bi5 Bi4 Bi3 85.37(6) .
Bi11 Bi4 La1 64.04(3) .
Bi5 Bi4 La1 66.71(4) .
Bi3 Bi4 La1 67.05(5) .
Bi11 Bi4 Bi1 90.36(8) .
Bi5 Bi4 Bi1 95.53(8) .
Bi3 Bi4 Bi1 23.92(8) .
La1 Bi4 Bi1 52.77(7) .
Bi15 Bi5 Bi6 103.69(5) .
Bi15 Bi5 Bi4 105.97(5) .
Bi6 Bi5 Bi4 93.35(5) .
Bi15 Bi5 La1 64.07(4) .
Bi6 Bi5 La1 62.41(4) .
Bi4 Bi5 La1 62.75(3) .
Bi3 Bi6 Bi5 85.84(6) .
Bi3 Bi6 Bi7 113.68(6) .
Bi5 Bi6 Bi7 112.15(5) .
Bi3 Bi6 La1 67.52(5) .
Bi5 Bi6 La1 67.01(4) .
Bi7 Bi6 La1 63.97(3) .
Bi3 Bi6 Bi1 23.17(9) .
Bi5 Bi6 Bi1 94.40(9) .
Bi7 Bi6 Bi1 90.52(9) .
La1 Bi6 Bi1 52.39(7) .
Bi14 Bi7 Bi8 105.69(5) .
Bi14 Bi7 Bi6 104.39(5) .
Bi8 Bi7 Bi6 98.93(5) .
Bi14 Bi7 La1 65.70(4) .
Bi8 Bi7 La1 64.34(3) .
Bi6 Bi7 La1 63.93(3) .
Bi2 Bi8 Bi7 113.85(6) .
Bi2 Bi8 Bi9 87.66(6) .
Bi7 Bi8 Bi9 111.17(5) .
Bi2 Bi8 La1 68.03(5) .
Bi7 Bi8 La1 64.29(4) .
Bi9 Bi8 La1 66.70(4) .
Bi2 Bi8 Bi1 22.67(8) .
Bi7 Bi8 Bi1 91.23(8) .
Bi9 Bi8 Bi1 94.67(8) .
La1 Bi8 Bi1 52.42(7) .
Bi13 Bi9 Bi8 105.33(5) .
Bi13 Bi9 Bi10 106.48(5) .
Bi8 Bi9 Bi10 92.22(5) .
Bi13 Bi9 La1 64.45(3) .
Bi8 Bi9 La1 62.68(3) .
Bi10 Bi9 La1 63.02(3) .
Bi9 Bi10 Bi11 109.65(5) .
Bi9 Bi10 Bi2 86.09(5) .
Bi11 Bi10 Bi2 114.22(5) .
Bi9 Bi10 La1 66.26(4) .
Bi11 Bi10 La1 63.65(4) .
Bi2 Bi10 La1 66.99(5) .
Bi9 Bi10 Bi1 96.17(9) .
Bi11 Bi10 Bi1 90.39(9) .
Bi2 Bi10 Bi1 23.91(9) .
La1 Bi10 Bi1 52.99(7) .
Bi12 Bi11 Bi4 104.39(5) .
Bi12 Bi11 Bi10 105.67(4) .
Bi4 Bi11 Bi10 98.21(5) .
Bi12 Bi11 La1 64.50(4) .
Bi4 Bi11 La1 64.57(3) .
Bi10 Bi11 La1 64.38(3) .
Bi11 Bi12 Bi13 109.25(4) .
Bi11 Bi12 Bi15 109.88(4) .
Bi13 Bi12 Bi15 90.04(4) .
Bi11 Bi12 La1 64.38(4) .
Bi13 Bi12 La1 65.62(3) .
Bi15 Bi12 La1 65.15(4) .
Bi9 Bi13 Bi12 108.93(4) .
Bi9 Bi13 Bi14 109.02(4) .
Bi12 Bi13 Bi14 90.07(4) .
Bi9 Bi13 La1 66.13(4) .
Bi12 Bi13 La1 63.39(3) .
Bi14 Bi13 La1 64.12(3) .
Bi7 Bi14 Bi15 108.61(4) .
Bi7 Bi14 Bi13 108.67(4) .
Bi15 Bi14 Bi13 89.66(4) .
Bi7 Bi14 La1 63.88(4) .
Bi15 Bi14 La1 64.61(3) .
Bi13 Bi14 La1 64.75(3) .
Bi5 Bi15 Bi14 110.92(5) .
Bi5 Bi15 Bi12 108.35(5) .
Bi14 Bi15 Bi12 90.17(4) .
Bi5 Bi15 La1 66.82(4) .
Bi14 Bi15 La1 64.51(3) .
Bi12 Bi15 La1 63.47(3) .
Bi1 La1 Bi6 66.79(9) .
Bi1 La1 Bi7 92.29(10) .
Bi6 La1 Bi7 52.10(3) .
Bi1 La1 Bi8 66.65(10) .
Bi6 La1 Bi8 83.09(4) .
Bi7 La1 Bi8 51.38(3) .
Bi1 La1 Bi11 90.47(10) .
Bi6 La1 Bi11 129.89(4) .
Bi7 La1 Bi11 177.16(4) .
Bi8 La1 Bi11 129.51(4) .
Bi1 La1 Bi12 141.59(10) .
Bi6 La1 Bi12 134.37(4) .
Bi7 La1 Bi12 126.12(5) .
Bi8 La1 Bi12 135.21(4) .
Bi11 La1 Bi12 51.13(4) .
Bi1 La1 Bi4 65.30(11) .
Bi6 La1 Bi4 78.53(4) .
Bi7 La1 Bi4 130.63(4) .
Bi8 La1 Bi4 131.96(4) .
Bi11 La1 Bi4 51.39(3) .
Bi12 La1 Bi4 86.09(4) .
Bi1 La1 Bi10 64.59(9) .
Bi6 La1 Bi10 131.38(4) .
Bi7 La1 Bi10 128.95(4) .
Bi8 La1 Bi10 77.58(4) .
Bi11 La1 Bi10 51.98(3) .
Bi12 La1 Bi10 87.55(4) .
Bi4 La1 Bi10 82.18(3) .
Bi1 La1 Bi14 142.72(10) .
Bi6 La1 Bi14 85.85(4) .
Bi7 La1 Bi14 50.43(3) .
Bi8 La1 Bi14 86.06(4) .
Bi11 La1 Bi14 126.81(4) .
Bi12 La1 Bi14 75.69(4) .
Bi4 La1 Bi14 135.49(4) .
Bi10 La1 Bi14 135.72(4) .
Bi1 La1 Bi15 142.34(10) .
Bi6 La1 Bi15 84.61(4) .
Bi7 La1 Bi15 88.43(4) .
Bi8 La1 Bi15 135.92(4) .
Bi11 La1 Bi15 89.78(4) .
Bi12 La1 Bi15 51.38(3) .
Bi4 La1 Bi15 86.04(4) .
Bi10 La1 Bi15 137.98(4) .
Bi14 La1 Bi15 50.88(3) .
Bi1 La1 Bi13 143.03(10) .
Bi6 La1 Bi13 136.20(4) .
Bi7 La1 Bi13 88.60(4) .
Bi8 La1 Bi13 85.75(4) .
Bi11 La1 Bi13 88.80(4) .
Bi12 La1 Bi13 50.98(3) .
Bi4 La1 Bi13 136.04(4) .
Bi10 La1 Bi13 86.48(4) .
Bi14 La1 Bi13 51.13(3) .
Bi15 La1 Bi13 74.63(4) .
Bi1 La1 Bi9 93.62(10) .
Bi6 La1 Bi9 133.57(4) .
Bi7 La1 Bi9 89.59(4) .
Bi8 La1 Bi9 50.62(3) .
Bi11 La1 Bi9 89.59(4) .
Bi12 La1 Bi9 87.44(3) .
Bi4 La1 Bi9 132.68(4) .
Bi10 La1 Bi9 50.72(3) .
Bi14 La1 Bi9 87.30(3) .
Bi15 La1 Bi9 124.04(4) .
Bi13 La1 Bi9 49.42(3) .
Bi1 La1 Bi5 93.23(10) .
Bi6 La1 Bi5 50.58(3) .
Bi7 La1 Bi5 90.80(4) .
Bi8 La1 Bi5 133.58(4) .
Bi11 La1 Bi5 89.69(4) .
Bi12 La1 Bi5 86.78(4) .
Bi4 La1 Bi5 50.54(3) .
Bi10 La1 Bi5 132.64(4) .
Bi14 La1 Bi5 87.66(4) .
Bi15 La1 Bi5 49.11(3) .
Bi13 La1 Bi5 123.72(4) .
Bi9 La1 Bi5 173.12(4) .
Bi1 La1 Bi3 23.92(10) .
Bi6 La1 Bi3 50.22(4) .
Bi7 La1 Bi3 91.31(5) .
Bi8 La1 Bi3 84.00(5) .
Bi11 La1 Bi3 91.48(5) .
Bi12 La1 Bi3 136.39(5) .
Bi4 La1 Bi3 50.46(4) .
Bi10 La1 Bi3 83.42(5) .
Bi14 La1 Bi3 135.77(5) .
Bi15 La1 Bi3 118.43(5) .
Bi13 La1 Bi3 166.93(5) .
Bi9 La1 Bi3 117.52(5) .
Bi5 La1 Bi3 69.34(5) .
Bi1 La1 Bi2 23.45(10) .
Bi6 La1 Bi2 83.05(5) .
Bi7 La1 Bi2 89.90(5) .
Bi8 La1 Bi2 49.56(4) .
Bi11 La1 Bi2 92.38(5) .
Bi12 La1 Bi2 138.03(5) .
Bi4 La1 Bi2 84.17(5) .
Bi10 La1 Bi2 50.71(4) .
Bi14 La1 Bi2 135.16(5) .
Bi15 La1 Bi2 165.56(5) .
Bi13 La1 Bi2 119.68(5) .
Bi9 La1 Bi2 70.27(4) .
Bi5 La1 Bi2 116.59(5) .
Bi3 La1 Bi2 47.26(5) .
O14 K1 O5 109.3(5) .
O14 K1 O10 103.4(6) .
O5 K1 O10 140.7(4) .
O14 K1 O8 94.1(5) .
O5 K1 O8 59.5(4) .
O10 K1 O8 97.5(4) .
O14 K1 O9 60.5(5) .
O5 K1 O9 94.5(4) .
O10 K1 O9 120.8(5) .
O8 K1 O9 137.0(4) .
O14 K1 O12 145.7(6) .
O5 K1 O12 100.2(4) .
O10 K1 O12 59.3(5) .
O8 K1 O12 116.3(4) .
O9 K1 O12 100.8(5) .
O14 K1 N3 120.0(5) .
O5 K1 N3 62.1(5) .
O10 K1 N3 117.9(5) .
O8 K1 N3 119.2(5) .
O9 K1 N3 61.3(5) .
O12 K1 N3 59.9(5) .
O14 K1 N4 60.6(5) .
O5 K1 N4 117.6(5) .
O10 K1 N4 61.9(5) .
O8 K1 N4 60.3(6) .
O9 K1 N4 119.3(5) .
O12 K1 N4 119.8(5) .
N3 K1 N4 179.3(6) .
O2 K2 O6 120.0(4) .
O2 K2 O3 133.8(4) .
O6 K2 O3 100.2(4) .
O2 K2 O4 61.0(4) .
O6 K2 O4 96.9(4) .
O3 K2 O4 94.4(4) .
O2 K2 O1 98.5(4) .
O6 K2 O1 61.1(4) .
O3 K2 O1 121.8(4) .
O4 K2 O1 139.1(4) .
O2 K2 O7 94.9(4) .
O6 K2 O7 140.9(4) .
O3 K2 O7 59.6(4) .
O4 K2 O7 116.4(4) .
O1 K2 O7 99.4(4) .
O2 K2 N2 120.4(4) .
O6 K2 N2 58.9(4) .
O3 K2 N2 60.8(4) .
O4 K2 N2 60.4(4) .
O1 K2 N2 118.9(4) .
O7 K2 N2 119.8(4) .
O2 K2 N1 62.0(4) .
O6 K2 N1 120.5(4) .
O3 K2 N1 117.6(4) .
O4 K2 N1 121.9(4) .
O1 K2 N1 60.1(4) .
O7 K2 N1 59.0(4) .
N2 K2 N1 177.6(4) .
O21 K3 O18 127.0(10) .
O21 K3 O11 99.9(9) .
O18 K3 O11 60.3(8) .
O21 K3 O15 91.1(9) .
O18 K3 O15 137.2(8) .
O11 K3 O15 98.3(8) .
O21 K3 O22 62.6(7) .
O18 K3 O22 104.1(8) .
O11 K3 O22 144.7(10) .
O15 K3 O22 111.6(9) .
O21 K3 O24 136.6(12) .
O18 K3 O24 93.0(9) .
O11 K3 O24 116.2(11) .
O15 K3 O24 61.9(7) .
O22 K3 O24 94.8(11) .
O21 K3 N8 122.9(8) .
O18 K3 N8 61.5(8) .
O11 K3 N8 120.9(8) .
O15 K3 N8 117.4(8) .
O22 K3 N8 61.1(7) .
O24 K3 N8 57.7(8) .
O21 K3 N7 58.7(8) .
O18 K3 N7 119.0(8) .
O11 K3 N7 59.3(7) .
O15 K3 N7 60.6(6) .
O22 K3 N7 120.2(7) .
O24 K3 N7 120.2(8) .
N8 K3 N7 177.8(9) .
O21 K3 C72 114.8(12) .
O18 K3 C72 116.5(10) .
O11 K3 C72 124.4(11) .
O15 K3 C72 42.8(7) .
O22 K3 C72 90.7(12) .
O24 K3 C72 23.6(8) .
N8 K3 C72 74.7(9) .
N7 K3 C72 103.4(8) .
O16 K4 O19 127.3(9) .
O16 K4 O23 60.7(7) .
O19 K4 O23 97.1(9) .
O16 K4 O13 97.4(8) .
O19 K4 O13 64.1(6) .
O23 K4 O13 135.3(9) .
O16 K4 O20 122.9(10) .
O19 K4 O20 101.0(8) .
O23 K4 O20 87.8(9) .
O13 K4 O20 133.8(8) .
O16 K4 O17 110.3(9) .
O19 K4 O17 118.3(8) .
O23 K4 O17 132.4(10) .
O13 K4 O17 90.6(6) .
O20 K4 O17 56.6(7) .
O16 K4 N5 64.3(7) .
O19 K4 N5 123.2(6) .
O23 K4 N5 124.4(7) .
O13 K4 N5 59.2(6) .
O20 K4 N5 115.9(7) .
O17 K4 N5 62.0(7) .
O16 K4 N6 119.9(7) .
O19 K4 N6 58.1(7) .
O23 K4 N6 59.3(7) .
O13 K4 N6 122.0(7) .
O20 K4 N6 58.9(7) .
O17 K4 N6 112.4(7) .
N5 K4 N6 174.4(7) .
O16 K4 C49 21.2(7) .
O19 K4 C49 141.5(10) .
O23 K4 C49 78.6(7) .
O13 K4 C49 92.0(8) .
O20 K4 C49 116.9(10) .
O17 K4 C49 89.9(9) .
N5 K4 C49 45.8(6) .
N6 K4 C49 137.4(7) .
O16 K4 C38 101.9(9) .
O19 K4 C38 43.7(7) .
O23 K4 C38 117.9(10) .
O13 K4 C38 23.2(6) .
O20 K4 C38 135.3(9) .
O17 K4 C38 109.8(7) .
N5 K4 C38 80.8(7) .
N6 K4 C38 101.3(8) .
C49 K4 C38 104.4(10) .
O16 K4 C44 102.6(11) .
O19 K4 C44 130.0(10) .
O23 K4 C44 111.6(11) .
O13 K4 C44 111.1(8) .
O20 K4 C44 43.7(8) .
O17 K4 C44 20.8(7) .
N5 K4 C44 72.3(9) .
N6 K4 C44 102.6(9) .
C49 K4 C44 85.6(11) .
C38 K4 C44 130.5(9) .
O16 K4 C71 142.4(10) .
O19 K4 C71 21.5(8) .
O23 K4 C71 94.2(9) .
O13 K4 C71 81.0(7) .
O20 K4 C71 79.6(9) .
O17 K4 C71 107.3(10) .
N5 K4 C71 137.3(7) .
N6 K4 C71 42.0(7) .
C49 K4 C71 161.4(12) .
C38 K4 C71 63.6(8) .
C44 K4 C71 113.1(12) .
C11 O1 C9 113.9(13) .
C11 O1 K2 109.4(11) .
C9 O1 K2 116.5(11) .
C6 O2 C13 111.5(14) .
C6 O2 K2 114.9(11) .
C13 O2 K2 116.7(10) .
C20 O3 C5 112.3(15) .
C20 O3 K2 115.8(11) .
C5 O3 K2 121.1(11) .
C15 O4 C10 111.2(14) .
C15 O4 K2 119.7(10) .
C10 O4 K2 113.2(10) .
C2 O5 C4 109.7(15) .
C2 O5 K1 118.7(11) .
C4 O5 K1 116.0(10) .
C8 O6 C3 111.0(15) .
C8 O6 K2 116.1(11) .
C3 O6 K2 121.9(11) .
C18 O7 C14 110.5(15) .
C18 O7 K2 116.4(11) .
C14 O7 K2 116.9(11) .
C1 O8 C21 107.5(16) .
C1 O8 K1 114.5(12) .
C21 O8 K1 119.4(14) .
C28 O9 C34 110.1(19) .
C28 O9 K1 119.1(13) .
C34 O9 K1 109.3(14) .
C36 O10 C27 111(2) .
C36 O10 K1 119.4(14) .
C27 O10 K1 116.5(14) .
C46 O11 C43 105(2) .
C46 O11 K3 119(2) .
C43 O11 K3 122.6(19) .
C50 O12 C47 111.5(18) .
C50 O12 K1 115.8(14) .
C47 O12 K1 119.9(13) .
C38 O13 C32 113(2) .
C38 O13 K4 106.2(15) .
C32 O13 K4 115.3(15) .
C26 O14 C52 115(2) .
C26 O14 K1 117.5(14) .
C52 O14 K1 116.8(15) .
C29 O15 C62 114(2) .
C29 O15 K3 116.2(15) .
C62 O15 K3 117.0(18) .
C49 O16 C57 108(3) .
C49 O16 K4 113(2) .
C57 O16 K4 117(2) .
C44 O17 C39 113(3) .
C44 O17 K4 106(2) .
C39 O17 K4 116(2) .
C48 O18 C55 112(3) .
C48 O18 K3 120(2) .
C55 O18 K3 115.9(19) .
C71 O19 C53 110(2) .
C71 O19 K4 114(2) .
C53 O19 K4 112.9(15) .
C60 O20 C67 118(3) .
C60 O20 K4 115(2) .
C67 O20 K4 119.5(19) .
C56 O21 C41 107(2) .
C56 O21 K3 117(2) .
C41 O21 K3 130(2) .
C69 O22 C61 139(3) .
C69 O22 C611 109(3) .
C61 O22 C611 65(3) .
C69 O22 K3 107.4(19) .
C61 O22 K3 112(3) .
C611 O22 K3 111(3) .
C63 O23 C59 109(3) .
C63 O23 K4 119(2) .
C59 O23 K4 109.6(19) .
C70 O24 C72 103(3) .
C70 O24 K3 121(2) .
C72 O24 K3 104(2) .
C12 N1 C16 108.2(16) .
C12 N1 C7 110.9(16) .
C16 N1 C7 109.7(15) .
C12 N1 K2 109.4(12) .
C16 N1 K2 111.9(11) .
C7 N1 K2 106.8(12) .
C17 N2 C25 111.7(16) .
C17 N2 C22 108.9(16) .
C25 N2 C22 110.5(16) .
C17 N2 K2 111.1(12) .
C25 N2 K2 107.3(11) .
C22 N2 K2 107.4(11) .
C33 N3 C42 108(2) .
C33 N3 C19 107.9(19) .
C42 N3 C19 109.4(18) .
C33 N3 K1 109.4(12) .
C42 N3 K1 112.1(13) .
C19 N3 K1 109.5(12) .
C35 N4 C45 109(3) .
C35 N4 C24 112(2) .
C45 N4 C24 111(2) .
C35 N4 K1 106.9(16) .
C45 N4 K1 110.1(16) .
C24 N4 K1 108.2(14) .
C23 N5 C54 109(2) .
C23 N5 C30 108(2) .
C54 N5 C30 113(3) .
C23 N5 K4 112.9(17) .
C54 N5 K4 106.3(16) .
C30 N5 K4 109(2) .
C58 N6 C64 109(3) .
C58 N6 C65 107(3) .
C64 N6 C65 115(3) .
C58 N6 K4 108(2) .
C64 N6 K4 108(2) .
C65 N6 K4 110(2) .
C31 N7 C37 111(3) .
C31 N7 C40 110(3) .
C37 N7 C40 115(3) .
C31 N7 K3 104.9(16) .
C37 N7 K3 109.9(17) .
C40 N7 K3 105.9(18) .
C68 N8 C51 112(3) .
C68 N8 C66 107(3) .
C51 N8 C66 109(3) .
C68 N8 K3 115(2) .
C51 N8 K3 107(2) .
C66 N8 K3 107(2) .
O8 C1 C2 109.4(17) .
O8 C1 H1A 109.8 .
C2 C1 H1A 109.8 .
O8 C1 H1B 109.8 .
C2 C1 H1B 109.8 .
H1A C1 H1B 108.2 .
O5 C2 C1 109.1(16) .
O5 C2 H2A 109.9 .
C1 C2 H2A 109.9 .
O5 C2 H2B 109.9 .
C1 C2 H2B 109.9 .
H2A C2 H2B 108.3 .
O6 C3 C17 107.8(17) .
O6 C3 H3A 110.1 .
C17 C3 H3A 110.1 .
O6 C3 H3B 110.1 .
C17 C3 H3B 110.1 .
H3A C3 H3B 108.5 .
C19 C4 O5 109.1(16) .
C19 C4 H4A 109.9 .
O5 C4 H4A 109.9 .
C19 C4 H4B 109.9 .
O5 C4 H4B 109.9 .
H4A C4 H4B 108.3 .
O3 C5 C25 109.7(16) .
O3 C5 H5A 109.7 .
C25 C5 H5A 109.7 .
O3 C5 H5B 109.7 .
C25 C5 H5B 109.7 .
H5A C5 H5B 108.2 .
O2 C6 C10 109.8(15) .
O2 C6 H6A 109.7 .
C10 C6 H6A 109.7 .
O2 C6 H6B 109.7 .
C10 C6 H6B 109.7 .
H6A C6 H6B 108.2 .
N1 C7 C13 113.4(16) .
N1 C7 H7A 108.9 .
C13 C7 H7A 108.9 .
N1 C7 H7B 108.9 .
C13 C7 H7B 108.9 .
H7A C7 H7B 107.7 .
O6 C8 C11 109.4(15) .
O6 C8 H8A 109.8 .
C11 C8 H8A 109.8 .
O6 C8 H8B 109.8 .
C11 C8 H8B 109.8 .
H8A C8 H8B 108.2 .
O1 C9 C12 111.9(16) .
O1 C9 H9A 109.2 .
C12 C9 H9A 109.2 .
O1 C9 H9B 109.2 .
C12 C9 H9B 109.2 .
H9A C9 H9B 107.9 .
O4 C10 C6 108.3(16) .
O4 C10 H10A 110.0 .
C6 C10 H10A 110.0 .
O4 C10 H10B 110.0 .
C6 C10 H10B 110.0 .
H10A C10 H10B 108.4 .
O1 C11 C8 111.3(14) .
O1 C11 H11A 109.4 .
C8 C11 H11A 109.4 .
O1 C11 H11B 109.4 .
C8 C11 H11B 109.4 .
H11A C11 H11B 108.0 .
N1 C12 C9 114.0(19) .
N1 C12 H12A 108.7 .
C9 C12 H12A 108.7 .
N1 C12 H12B 108.7 .
C9 C12 H12B 108.7 .
H12A C12 H12B 107.6 .
O2 C13 C7 110.7(15) .
O2 C13 H13A 109.5 .
C7 C13 H13A 109.5 .
O2 C13 H13B 109.5 .
C7 C13 H13B 109.5 .
H13A C13 H13B 108.1 .
C16 C14 O7 108.2(17) .
C16 C14 H14A 110.1 .
O7 C14 H14A 110.1 .
C16 C14 H14B 110.1 .
O7 C14 H14B 110.1 .
H14A C14 H14B 108.4 .
O4 C15 C22 107.3(16) .
O4 C15 H15A 110.2 .
C22 C15 H15A 110.2 .
O4 C15 H15B 110.2 .
C22 C15 H15B 110.2 .
H15A C15 H15B 108.5 .
C14 C16 N1 113.4(16) .
C14 C16 H16A 108.9 .
N1 C16 H16A 108.9 .
C14 C16 H16B 108.9 .
N1 C16 H16B 108.9 .
H16A C16 H16B 107.7 .
N2 C17 C3 111.4(17) .
N2 C17 H17A 109.4 .
C3 C17 H17A 109.4 .
N2 C17 H17B 109.4 .
C3 C17 H17B 109.4 .
H17A C17 H17B 108.0 .
O7 C18 C20 110.6(16) .
O7 C18 H18A 109.5 .
C20 C18 H18A 109.5 .
O7 C18 H18B 109.5 .
C20 C18 H18B 109.5 .
H18A C18 H18B 108.1 .
C4 C19 N3 111.3(18) .
C4 C19 H19A 109.4 .
N3 C19 H19A 109.4 .
C4 C19 H19B 109.4 .
N3 C19 H19B 109.4 .
H19A C19 H19B 108.0 .
O3 C20 C18 111.7(16) .
O3 C20 H20A 109.3 .
C18 C20 H20A 109.3 .
O3 C20 H20B 109.3 .
C18 C20 H20B 109.3 .
H20A C20 H20B 107.9 .
O8 C21 C24 108.9(16) .
O8 C21 H21A 109.9 .
C24 C21 H21A 109.9 .
O8 C21 H21B 109.9 .
C24 C21 H21B 109.9 .
H21A C21 H21B 108.3 .
N2 C22 C15 114.6(19) .
N2 C22 H22A 108.6 .
C15 C22 H22A 108.6 .
N2 C22 H22B 108.6 .
C15 C22 H22B 108.6 .
H22A C22 H22B 107.6 .
N5 C23 C32 110(3) .
N5 C23 H23A 109.7 .
C32 C23 H23A 109.7 .
N5 C23 H23B 109.7 .
C32 C23 H23B 109.7 .
H23A C23 H23B 108.2 .
C21 C24 N4 113.2(17) .
C21 C24 H24A 108.9 .
N4 C24 H24A 108.9 .
C21 C24 H24B 108.9 .
N4 C24 H24B 108.9 .
H24A C24 H24B 107.8 .
N2 C25 C5 115.1(16) .
N2 C25 H25A 108.5 .
C5 C25 H25A 108.5 .
N2 C25 H25B 108.5 .
C5 C25 H25B 108.5 .
H25A C25 H25B 107.5 .
O14 C26 C34 111(2) .
O14 C26 H26A 109.4 .
C34 C26 H26A 109.4 .
O14 C26 H26B 109.4 .
C34 C26 H26B 109.4 .
H26A C26 H26B 108.0 .
O10 C27 C50 108.9(18) .
O10 C27 H27A 109.9 .
C50 C27 H27A 109.9 .
O10 C27 H27B 109.9 .
C50 C27 H27B 109.9 .
H27A C27 H27B 108.3 .
O9 C28 C33 108.8(18) .
O9 C28 H28A 109.9 .
C33 C28 H28A 109.9 .
O9 C28 H28B 109.9 .
C33 C28 H28B 109.9 .
H28A C28 H28B 108.3 .
O15 C29 C31 109(2) .
O15 C29 H29A 109.8 .
C31 C29 H29A 109.8 .
O15 C29 H29B 109.8 .
C31 C29 H29B 109.8 .
H29A C29 H29B 108.3 .
C39 C30 N5 116(3) .
C39 C30 H30A 108.3 .
N5 C30 H30A 108.3 .
C39 C30 H30B 108.3 .
N5 C30 H30B 108.3 .
H30A C30 H30B 107.4 .
N7 C31 C29 117(3) .
N7 C31 H31A 108.0 .
C29 C31 H31A 108.0 .
N7 C31 H31B 108.0 .
C29 C31 H31B 108.0 .
H31A C31 H31B 107.2 .
O13 C32 C23 108(2) .
O13 C32 H32A 110.2 .
C23 C32 H32A 110.2 .
O13 C32 H32B 110.2 .
C23 C32 H32B 110.2 .
H32A C32 H32B 108.5 .
N3 C33 C28 114(2) .
N3 C33 H33A 108.6 .
C28 C33 H33A 108.6 .
N3 C33 H33B 108.6 .
C28 C33 H33B 108.6 .
H33A C33 H33B 107.6 .
C26 C34 O9 109(2) .
C26 C34 H34A 109.9 .
O9 C34 H34A 109.9 .
C26 C34 H34B 109.9 .
O9 C34 H34B 109.9 .
H34A C34 H34B 108.3 .
N4 C35 C36 113(2) .
N4 C35 H35A 109.0 .
C36 C35 H35A 109.0 .
N4 C35 H35B 109.0 .
C36 C35 H35B 109.0 .
H35A C35 H35B 107.8 .
O10 C36 C35 108(2) .
O10 C36 H36A 110.1 .
C35 C36 H36A 110.1 .
O10 C36 H36B 110.1 .
C35 C36 H36B 110.1 .
H36A C36 H36B 108.4 .
N7 C37 C43 114(3) .
N7 C37 H37A 108.7 .
C43 C37 H37A 108.7 .
N7 C37 H37B 108.7 .
C43 C37 H37B 108.7 .
H37A C37 H37B 107.6 .
O13 C38 C53 108(2) .
O13 C38 K4 50.6(11) .
C53 C38 K4 79.6(14) .
O13 C38 H38A 110.1 .
C53 C38 H38A 110.1 .
K4 C38 H38A 82.3 .
O13 C38 H38B 110.1 .
C53 C38 H38B 110.1 .
K4 C38 H38B 160.7 .
H38A C38 H38B 108.4 .
O17 C39 C30 119(3) .
O17 C39 H39A 107.7 .
C30 C39 H39A 107.7 .
O17 C39 H39B 107.7 .
C30 C39 H39B 107.7 .
H39A C39 H39B 107.1 .
C41 C40 N7 122(3) .
C41 C40 H40A 106.7 .
N7 C40 H40A 106.7 .
C41 C40 H40B 106.7 .
N7 C40 H40B 106.7 .
H40A C40 H40B 106.6 .
O21 C41 C40 107(3) .
O21 C41 H41A 110.3 .
C40 C41 H41A 110.3 .
O21 C41 H41B 110.3 .
C40 C41 H41B 110.3 .
H41A C41 H41B 108.6 .
N3 C42 C47 114.2(19) .
N3 C42 H42A 108.7 .
C47 C42 H42A 108.7 .
N3 C42 H42B 108.7 .
C47 C42 H42B 108.7 .
H42A C42 H42B 107.6 .
O11 C43 C37 109(3) .
O11 C43 H43A 110.0 .
C37 C43 H43A 110.0 .
O11 C43 H43B 110.0 .
C37 C43 H43B 110.0 .
H43A C43 H43B 108.3 .
O17 C44 C60 115(3) .
O17 C44 K4 53.7(19) .
C60 C44 K4 82(2) .
O17 C44 H44A 108.6 .
C60 C44 H44A 108.6 .
K4 C44 H44A 162.2 .
O17 C44 H44B 108.6 .
C60 C44 H44B 108.6 .
K4 C44 H44B 81.0 .
H44A C44 H44B 107.5 .
C52 C45 N4 113(3) .
C52 C45 H45A 109.0 .
N4 C45 H45A 109.0 .
C52 C45 H45B 109.0 .
N4 C45 H45B 109.0 .
H45A C45 H45B 107.8 .
O11 C46 C55 105(2) .
O11 C46 H46A 110.7 .
C55 C46 H46A 110.7 .
O11 C46 H46B 110.7 .
C55 C46 H46B 110.7 .
H46A C46 H46B 108.8 .
O12 C47 C42 109.8(18) .
O12 C47 H47A 109.7 .
C42 C47 H47A 109.7 .
O12 C47 H47B 109.7 .
C42 C47 H47B 109.7 .
H47A C47 H47B 108.2 .
O18 C48 C51 113(3) .
O18 C48 H48A 108.9 .
C51 C48 H48A 108.9 .
O18 C48 H48B 108.9 .
C51 C48 H48B 108.9 .
H48A C48 H48B 107.7 .
O16 C49 C54 118(3) .
O16 C49 K4 45.7(19) .
C54 C49 K4 88(2) .
O16 C49 H49A 107.8 .
C54 C49 H49A 107.8 .
K4 C49 H49A 153.5 .
O16 C49 H49B 107.8 .
C54 C49 H49B 107.8 .
K4 C49 H49B 87.1 .
H49A C49 H49B 107.2 .
O12 C50 C27 112.2(19) .
O12 C50 H50A 109.2 .
C27 C50 H50A 109.2 .
O12 C50 H50B 109.2 .
C27 C50 H50B 109.2 .
H50A C50 H50B 107.9 .
N8 C51 C48 115(3) .
N8 C51 H51A 108.4 .
C48 C51 H51A 108.4 .
N8 C51 H51B 108.4 .
C48 C51 H51B 108.4 .
H51A C51 H51B 107.5 .
C45 C52 O14 114(3) .
C45 C52 H52A 108.8 .
O14 C52 H52A 108.8 .
C45 C52 H52B 108.8 .
O14 C52 H52B 108.8 .
H52A C52 H52B 107.7 .
O19 C53 C38 107(2) .
O19 C53 H53A 110.3 .
C38 C53 H53A 110.3 .
O19 C53 H53B 110.3 .
C38 C53 H53B 110.3 .
H53A C53 H53B 108.6 .
N5 C54 C49 114(3) .
N5 C54 H54A 108.7 .
C49 C54 H54A 108.7 .
N5 C54 H54B 108.7 .
C49 C54 H54B 108.7 .
H54A C54 H54B 107.6 .
O18 C55 C46 109(3) .
O18 C55 H55A 109.8 .
C46 C55 H55A 109.8 .
O18 C55 H55B 109.8 .
C46 C55 H55B 109.8 .
H55A C55 H55B 108.2 .
O21 C56 C69 108(3) .
O21 C56 H56A 110.1 .
C69 C56 H56A 110.1 .
O21 C56 H56B 110.1 .
C69 C56 H56B 110.1 .
H56A C56 H56B 108.4 .
O16 C57 C59 99(3) .
O16 C57 H57A 112.0 .
C59 C57 H57A 112.0 .
O16 C57 H57B 112.0 .
C59 C57 H57B 112.0 .
H57A C57 H57B 109.7 .
N6 C58 C67 109(3) .
N6 C58 H58A 109.9 .
C67 C58 H58A 109.9 .
N6 C58 H58B 109.9 .
C67 C58 H58B 109.9 .
H58A C58 H58B 108.3 .
O23 C59 C57 101(3) .
O23 C59 H59A 111.6 .
C57 C59 H59A 111.6 .
O23 C59 H59B 111.6 .
C57 C59 H59B 111.6 .
H59A C59 H59B 109.4 .
O20 C60 C44 116(3) .
O20 C60 H60A 108.2 .
C44 C60 H60A 108.2 .
O20 C60 H60B 108.2 .
C44 C60 H60B 108.2 .
H60A C60 H60B 107.3 .
O22 C61 C66 104(3) .
O22 C61 H61A 110.9 .
C66 C61 H61A 110.9 .
O22 C61 H61B 110.9 .
C66 C61 H61B 110.9 .
H61A C61 H61B 108.9 .
O22 C611 C66 104(3) .
O22 C611 H61C 110.9 .
C66 C611 H61C 110.9 .
O22 C611 H61D 110.9 .
C66 C611 H61D 110.9 .
H61C C611 H61D 108.9 .
O15 C62 C72 106(3) .
O15 C62 H62A 110.5 .
C72 C62 H62A 110.5 .
O15 C62 H62B 110.5 .
C72 C62 H62B 110.5 .
H62A C62 H62B 108.7 .
O23 C63 C65 114(3) .
O23 C63 H63A 108.8 .
C65 C63 H63A 108.8 .
O23 C63 H63B 108.8 .
C65 C63 H63B 108.8 .
H63A C63 H63B 107.7 .
N6 C64 C71 107(3) .
N6 C64 H64A 110.3 .
C71 C64 H64A 110.3 .
N6 C64 H64B 110.3 .
C71 C64 H64B 110.3 .
H64A C64 H64B 108.5 .
N6 C65 C63 111(3) .
N6 C65 H65A 109.5 .
C63 C65 H65A 109.5 .
N6 C65 H65B 109.5 .
C63 C65 H65B 109.5 .
H65A C65 H65B 108.0 .
N8 C66 C611 114(4) .
N8 C66 C61 119(3) .
C611 C66 C61 60(4) .
N8 C66 H66A 107.5 .
C611 C66 H66A 137.6 .
C61 C66 H66A 107.5 .
N8 C66 H66B 107.5 .
C611 C66 H66B 51.1 .
C61 C66 H66B 107.5 .
H66A C66 H66B 107.0 .
O20 C67 C58 110(3) .
O20 C67 H67A 109.7 .
C58 C67 H67A 109.7 .
O20 C67 H67B 109.7 .
C58 C67 H67B 109.7 .
H67A C67 H67B 108.2 .
C70 C68 N8 116(4) .
C70 C68 H68A 108.2 .
N8 C68 H68A 108.2 .
C70 C68 H68B 108.2 .
N8 C68 H68B 108.2 .
H68A C68 H68B 107.3 .
O22 C69 C56 117(4) .
O22 C69 H69A 108.1 .
C56 C69 H69A 108.1 .
O22 C69 H69B 108.1 .
C56 C69 H69B 108.1 .
H69A C69 H69B 107.3 .
O24 C70 C68 116(4) .
O24 C70 H70A 108.3 .
C68 C70 H70A 108.3 .
O24 C70 H70B 108.3 .
C68 C70 H70B 108.3 .
H70A C70 H70B 107.4 .
O19 C71 C64 104(3) .
C64 C71 K4 89.3(18) .
O19 C71 H71A 110.9 .
C64 C71 H71A 110.9 .
K4 C71 H71A 153.3 .
O19 C71 H71B 110.9 .
C64 C71 H71B 110.9 .
K4 C71 H71B 77.7 .
H71A C71 H71B 109.0 .
O24 C72 C62 112(4) .
O24 C72 K3 52.9(17) .
C62 C72 K3 86.0(19) .
O24 C72 H72A 109.2 .
C62 C72 H72A 109.2 .
K3 C72 H72A 160.9 .
O24 C72 H72B 109.2 .
C62 C72 H72B 109.2 .
K3 C72 H72B 76.3 .
H72A C72 H72B 107.9 .
CE7 CE7 NE8 113(3) 3_656
CE7 CE7 HE7A 109.1 3_656
NE8 CE7 HE7A 109.1 .
CE7 CE7 HE7B 109.1 3_656
NE8 CE7 HE7B 109.1 .
HE7A CE7 HE7B 107.8 .
N1E C1E C2E 108(6) .
N1E C1E H1EA 110.1 .
C2E C1E H1EA 110.1 .
N1E C1E H1EB 110.1 .
C2E C1E H1EB 110.1 .
H1EA C1E H1EB 108.4 .
N2E C2E C1E 112(6) .
N2E C2E H2EA 109.2 .
C1E C2E H2EA 109.2 .
N2E C2E H2EB 109.2 .
C1E C2E H2EB 109.2 .
H2EA C2E H2EB 107.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Bi2 1.438(5) .
Bi1 Bi3 1.458(5) .
Bi1 La1 3.106(4) .
Bi1 Bi10 3.514(5) .
Bi1 Bi4 3.545(5) .
Bi1 Bi8 3.599(5) .
Bi1 Bi6 3.604(5) .
Bi2 Bi3 2.870(3) .
Bi2 Bi8 2.942(2) .
Bi2 Bi10 3.014(2) .
Bi2 La1 3.585(2) .
Bi3 Bi6 2.973(2) .
Bi3 Bi4 2.994(2) .
Bi3 La1 3.574(2) .
Bi4 Bi11 2.9785(15) .
Bi4 Bi5 2.9895(18) .
Bi4 La1 3.4424(14) .
Bi5 Bi15 2.9246(19) .
Bi5 Bi6 2.9842(18) .
Bi5 La1 3.5564(18) .
Bi6 Bi7 3.0077(17) .
Bi6 La1 3.4238(14) .
Bi7 Bi14 2.9402(18) .
Bi7 Bi8 2.9698(16) .
Bi7 La1 3.4248(16) .
Bi8 Bi9 2.9809(16) .
Bi8 La1 3.4262(14) .
Bi9 Bi13 2.9417(17) .
Bi9 Bi10 2.9953(16) .
Bi9 La1 3.5420(17) .
Bi10 Bi11 3.0127(17) .
Bi10 La1 3.4483(14) .
Bi11 Bi12 2.959(2) .
Bi11 La1 3.4269(16) .
Bi12 Bi13 2.9809(13) .
Bi12 Bi15 2.9958(14) .
Bi12 La1 3.4304(16) .
Bi13 Bi14 3.0082(13) .
Bi13 La1 3.4947(16) .
Bi14 Bi15 2.9881(14) .
Bi14 La1 3.4765(18) .
Bi15 La1 3.4792(17) .
K1 O14 2.759(14) .
K1 O5 2.808(14) .
K1 O10 2.816(14) .
K1 O8 2.844(15) .
K1 O9 2.848(15) .
K1 O12 2.860(14) .
K1 N3 2.928(18) .
K1 N4 2.96(2) .
K2 O2 2.778(13) .
K2 O6 2.803(14) .
K2 O3 2.821(13) .
K2 O4 2.834(14) .
K2 O1 2.862(13) .
K2 O7 2.867(14) .
K2 N2 3.032(17) .
K2 N1 3.062(16) .
K3 O21 2.74(3) .
K3 O18 2.80(2) .
K3 O11 2.79(2) .
K3 O15 2.84(2) .
K3 O22 2.84(2) .
K3 O24 2.88(3) .
K3 N8 3.08(3) .
K3 N7 3.11(2) .
K3 C72 3.51(4) .
K4 O16 2.67(3) .
K4 O19 2.721(19) .
K4 O23 2.78(2) .
K4 O13 2.796(18) .
K4 O20 2.80(2) .
K4 O17 2.92(3) .
K4 N5 3.01(3) .
K4 N6 3.13(3) .
K4 C49 3.43(4) .
K4 C38 3.47(3) .
K4 C44 3.49(4) .
K4 C71 3.53(3) .
O1 C11 1.43(2) .
O1 C9 1.46(3) .
O2 C6 1.44(2) .
O2 C13 1.47(2) .
O3 C20 1.43(2) .
O3 C5 1.44(2) .
O4 C15 1.44(2) .
O4 C10 1.45(2) .
O5 C2 1.44(2) .
O5 C4 1.48(2) .
O6 C8 1.43(2) .
O6 C3 1.44(3) .
O7 C18 1.44(2) .
O7 C14 1.51(3) .
O8 C1 1.41(3) .
O8 C21 1.43(3) .
O9 C28 1.39(3) .
O9 C34 1.46(3) .
O10 C36 1.40(3) .
O10 C27 1.44(3) .
O11 C46 1.42(3) .
O11 C43 1.46(3) .
O12 C50 1.39(3) .
O12 C47 1.40(3) .
O13 C38 1.42(3) .
O13 C32 1.43(3) .
O14 C26 1.40(3) .
O14 C52 1.45(3) .
O15 C29 1.41(3) .
O15 C62 1.46(3) .
O16 C49 1.35(4) .
O16 C57 1.50(3) .
O17 C44 1.29(3) .
O17 C39 1.38(3) .
O18 C48 1.43(3) .
O18 C55 1.42(4) .
O19 C71 1.41(4) .
O19 C53 1.44(3) .
O20 C60 1.37(3) .
O20 C67 1.38(3) .
O21 C56 1.44(4) .
O21 C41 1.44(3) .
O22 C69 1.44(4) .
O22 C61 1.46(4) .
O22 C611 1.47(4) .
O23 C63 1.37(4) .
O23 C59 1.49(3) .
O24 C70 1.41(4) .
O24 C72 1.44(4) .
N1 C12 1.47(3) .
N1 C16 1.48(3) .
N1 C7 1.48(3) .
N2 C17 1.45(2) .
N2 C25 1.47(2) .
N2 C22 1.50(3) .
N3 C33 1.44(3) .
N3 C42 1.49(3) .
N3 C19 1.56(3) .
N4 C35 1.43(4) .
N4 C45 1.46(3) .
N4 C24 1.49(3) .
N5 C23 1.48(3) .
N5 C54 1.48(3) .
N5 C30 1.54(3) .
N6 C58 1.45(3) .
N6 C64 1.45(3) .
N6 C65 1.49(3) .
N7 C31 1.45(3) .
N7 C37 1.45(3) .
N7 C40 1.48(3) .
N8 C68 1.44(4) .
N8 C51 1.49(4) .
N8 C66 1.48(3) .
C1 C2 1.52(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C17 1.55(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C19 1.47(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C25 1.53(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C10 1.49(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C13 1.52(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C11 1.49(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C12 1.47(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C16 1.48(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C22 1.51(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C20 1.47(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C24 1.48(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C32 1.54(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C34 1.45(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C50 1.48(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C33 1.58(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C31 1.50(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C39 1.46(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.63(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C43 1.55(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C53 1.56(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.47(4) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C47 1.50(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C60 1.49(4) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C52 1.40(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C55 1.60(4) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C51 1.51(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C54 1.54(3) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C69 1.45(4) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C59 1.55(4) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C67 1.58(4) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C66 1.56(4) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C611 C66 1.56(4) .
C611 H61C 0.9900 .
C611 H61D 0.9900 .
C62 C72 1.54(4) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C65 1.54(4) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C71 1.55(4) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C70 1.46(4) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
NE8 CE7 1.54(4) .
CE7 CE7 1.53(6) 3_656
CE7 HE7A 0.9900 .
CE7 HE7B 0.9900 .
N1E C1E 1.44(5) .
N2E C2E 1.43(5) .
C1E C2E 1.56(5) .
C1E H1EA 0.9900 .
C1E H1EB 0.9900 .
C2E H2EA 0.9900 .
C2E H2EB 0.9900 .
