#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117290.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_4117290
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), 0.39(Sn7 Bi7), 0.61(Sn4 Bi9), 0.7(C2H8N2)'
_chemical_formula_sum            'C73.4 H145.5 Bi8.22 Ce K4 N9.4 O24 Sn5.17'
_chemical_formula_weight         4171.85
_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                 118.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.489(6)
_cell_length_b                   16.305(3)
_cell_length_c                   29.025(6)
_cell_measurement_reflns_used    27935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      4.56
_cell_volume                     11867(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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  0.1220
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72645
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    13.781
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-area ver. 1.54'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_description       'rhombus-like plate'
_exptl_crystal_F_000             7674
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.89
_refine_diff_density_min         -4.62
_refine_diff_density_rms         0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         20802
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1296P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2247
_reflns_number_gt                13922
_reflns_number_total             20802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209226b_si_003.cif
_cod_data_source_block           ceab
_cod_original_cell_volume        11867(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum
'C73.40 H145.50 Bi8.22 Ce K4 N9.40 O24 Sn5.17'
_cod_database_code               4117290
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
Bi1A Bi 0.86886(7) 0.86880(15) 0.57910(9) 0.0772(6) Uani 0.50 1 d P . .
Bi1B Bi 0.6992(6) 1.0208(7) 0.4277(7) 0.104(4) Uani 0.11 1 d P . .
Bi2 Bi 0.87387(10) 0.78134(16) 0.58895(11) 0.0926(8) Uani 0.50 1 d P . .
Bi3 Bi 0.87855(10) 0.95509(17) 0.57687(12) 0.0992(8) Uani 0.50 1 d P . .
Bi4 Bi 0.78322(4) 1.02483(5) 0.57683(4) 0.0459(2) Uani 0.60 1 d P . .
Sn4 Sn 0.78322(4) 1.02483(5) 0.57683(4) 0.0459(2) Uani 0.40 1 d P . .
Bi5 Bi 0.75776(6) 1.08110(8) 0.47051(6) 0.0635(4) Uani 0.30 1 d P . .
Sn5 Sn 0.75776(6) 1.08110(8) 0.47051(6) 0.0635(4) Uani 0.70 1 d P . .
Bi6 Bi 0.84239(4) 0.97981(6) 0.46690(5) 0.0648(3) Uani 0.90 1 d P . .
Sn6 Sn 0.84239(4) 0.97981(6) 0.46690(5) 0.0648(3) Uani 0.10 1 d P . .
Bi7 Bi 0.79841(4) 0.82983(6) 0.39996(4) 0.0464(2) Uani 0.40 1 d P . .
Sn7 Sn 0.79841(4) 0.82983(6) 0.39996(4) 0.0464(2) Uani 0.60 1 d P . .
Bi8 Bi 0.83212(3) 0.71082(5) 0.48726(4) 0.0566(2) Uani 0.90 1 d P . .
Sn8 Sn 0.83212(3) 0.71082(5) 0.48726(4) 0.0566(2) Uani 0.10 1 d P . .
Bi9 Bi 0.74028(5) 0.65508(7) 0.50122(5) 0.0498(3) Uani 0.30 1 d P . .
Sn9 Sn 0.74028(5) 0.65508(7) 0.50122(5) 0.0498(3) Uani 0.70 1 d P . .
Bi10 Bi 0.77462(4) 0.75496(6) 0.59715(3) 0.0443(2) Uani 0.60 1 d P . .
Sn10 Sn 0.77462(4) 0.75496(6) 0.59715(3) 0.0443(2) Uani 0.40 1 d P . .
Bi11 Bi 0.70379(5) 0.90311(6) 0.57415(4) 0.0481(3) Uani 0.40 1 d P . .
Sn11 Sn 0.70379(5) 0.90311(6) 0.57415(4) 0.0481(3) Uani 0.60 1 d P . .
Bi12 Bi 0.62548(4) 0.89049(6) 0.46405(4) 0.0393(2) Uani 0.30 1 d P . .
Sn12 Sn 0.62548(4) 0.89049(6) 0.46405(4) 0.0393(2) Uani 0.70 1 d P . .
Bi13 Bi 0.64856(3) 0.73993(4) 0.41991(3) 0.03105(17) Uani 0.81 1 d P . .
Sn13 Sn 0.64856(3) 0.73993(4) 0.41991(3) 0.03105(17) Uani 0.09 1 d P . .
Bi14 Bi 0.68332(4) 0.84550(6) 0.35629(4) 0.0386(2) Uani 0.30 1 d P . .
Sn14 Sn 0.68332(4) 0.84550(6) 0.35629(4) 0.0386(2) Uani 0.70 1 d P . .
Bi15 Bi 0.66047(4) 0.99542(5) 0.40103(4) 0.0391(2) Uani 0.81 1 d P . .
Sn15 Sn 0.66047(4) 0.99542(5) 0.40103(4) 0.0391(2) Uani 0.09 1 d P . .
Ce1 Ce 0.75435(4) 0.86734(6) 0.48959(4) 0.0314(2) Uani 1 1 d . . .
K1 K 0.62606(15) 0.4081(2) 0.26327(15) 0.0340(8) Uani 1 1 d . . .
K2 K 0.52161(15) 0.3302(2) 0.44604(15) 0.0334(8) Uani 1 1 d . . .
K3 K 0.99000(19) 0.3631(3) 0.6303(2) 0.0605(13) Uani 1 1 d . . .
K4 K 0.8290(2) 0.3708(4) 0.7676(2) 0.0632(13) Uani 1 1 d . . .
O1 O 0.4376(5) 0.3526(7) 0.4733(5) 0.042(3) Uani 1 1 d . . .
O2 O 0.5060(5) 0.1641(7) 0.4214(5) 0.039(3) Uani 1 1 d . . .
O3 O 0.5635(5) 0.4599(7) 0.4135(5) 0.040(3) Uani 1 1 d . . .
O4 O 0.6116(5) 0.2282(7) 0.4737(5) 0.042(3) Uani 1 1 d . . .
O5 O 0.5809(5) 0.5673(8) 0.2453(6) 0.046(3) Uani 1 1 d . . .
O6 O 0.5478(5) 0.3808(7) 0.5476(5) 0.043(3) Uani 1 1 d . . .
O7 O 0.4689(5) 0.3865(8) 0.3403(5) 0.047(3) Uani 1 1 d . . .
O8 O 0.5156(5) 0.4289(7) 0.2288(5) 0.038(3) Uani 1 1 d . . .
O9 O 0.6991(6) 0.4462(8) 0.2260(6) 0.051(3) Uani 1 1 d . . .
O10 O 0.6407(6) 0.2691(8) 0.3255(6) 0.055(4) Uani 1 1 d . . .
O11 O 0.9977(11) 0.411(3) 0.5406(12) 0.174(12) Uani 1 1 d DU A .
O12 O 0.6920(5) 0.4144(9) 0.3736(5) 0.049(3) Uani 1 1 d . . .
O13 O 0.7844(7) 0.4190(12) 0.6625(7) 0.078(5) Uani 1 1 d D . .
O14 O 0.6138(8) 0.3389(11) 0.1713(7) 0.076(5) Uani 1 1 d . . .
O15 O 0.9193(11) 0.4873(16) 0.6295(9) 0.122(9) Uani 1 1 d D A .
O16 O 0.8979(11) 0.4997(18) 0.8107(11) 0.146(8) Uani 1 1 d D . .
O17 O 0.7321(11) 0.4002(19) 0.7745(12) 0.141(8) Uani 1 1 d D . .
O18 O 1.0867(10) 0.3569(16) 0.6269(13) 0.142(12) Uani 1 1 d D A .
O19 O 0.8295(10) 0.2593(13) 0.6974(9) 0.116(7) Uani 1 1 d D . .
O20 O 0.7883(13) 0.2788(16) 0.8190(13) 0.160(10) Uani 1 1 d D . .
O21 O 0.9133(10) 0.2430(19) 0.5870(15) 0.173(15) Uani 1 1 d D A .
O22 O 0.9931(10) 0.2283(16) 0.6930(12) 0.166(13) Uani 1 1 d D A .
O23 O 0.9306(9) 0.3383(14) 0.8435(14) 0.143(10) Uani 1 1 d D . .
O24 O 1.0282(12) 0.480(2) 0.7155(12) 0.193(15) Uani 1 1 d DU A .
N1 N 0.4094(6) 0.2725(9) 0.3732(6) 0.042(4) Uani 1 1 d . . .
N2 N 0.6310(7) 0.3947(9) 0.5179(7) 0.043(4) Uani 1 1 d . . .
N3 N 0.6972(7) 0.5486(9) 0.3086(7) 0.049(4) Uani 1 1 d . . .
N4 N 0.5557(8) 0.2679(11) 0.2202(8) 0.060(5) Uani 1 1 d . . .
N5 N 0.7789(11) 0.5370(19) 0.7384(11) 0.157(11) Uani 1 1 d D . .
N6 N 0.8675(12) 0.1948(19) 0.8017(13) 0.132(8) Uani 1 1 d DU . .
N7 N 0.8917(11) 0.3997(19) 0.5304(10) 0.120(10) Uani 1 1 d DU A .
N8 N 1.0903(12) 0.3366(19) 0.7317(12) 0.151(10) Uani 1 1 d DU A .
C1 C 0.4962(8) 0.5053(12) 0.2026(9) 0.050(5) Uani 1 1 d . . .
H1A H 0.4584 0.5123 0.1940 0.060 Uiso 1 1 calc R . .
H1B H 0.4983 0.5057 0.1696 0.060 Uiso 1 1 calc R . .
C2 C 0.5284(7) 0.5738(12) 0.2367(9) 0.046(5) Uani 1 1 d . . .
H2A H 0.5130 0.6269 0.2196 0.056 Uiso 1 1 calc R . .
H2B H 0.5279 0.5718 0.2705 0.056 Uiso 1 1 calc R . .
C3 C 0.5931(9) 0.4311(11) 0.5768(8) 0.052(5) Uani 1 1 d . . .
H3A H 0.6017 0.4315 0.6141 0.062 Uiso 1 1 calc R . .
H3B H 0.5854 0.4881 0.5635 0.062 Uiso 1 1 calc R . .
C4 C 0.6146(9) 0.6309(10) 0.2814(8) 0.046(5) Uani 1 1 d . . .
H4A H 0.6173 0.6225 0.3164 0.055 Uiso 1 1 calc R . .
H4B H 0.5989 0.6857 0.2685 0.055 Uiso 1 1 calc R . .
C5 C 0.6192(7) 0.4872(11) 0.4441(9) 0.044(5) Uani 1 1 d . . .
H5A H 0.6224 0.5453 0.4362 0.053 Uiso 1 1 calc R . .
H5B H 0.6424 0.4539 0.4347 0.053 Uiso 1 1 calc R . .
C6 C 0.5512(8) 0.1233(11) 0.4216(8) 0.042(4) Uani 1 1 d . . .
H6A H 0.5560 0.1426 0.3918 0.051 Uiso 1 1 calc R . .
H6B H 0.5452 0.0633 0.4182 0.051 Uiso 1 1 calc R . .
C7 C 0.4103(7) 0.1803(11) 0.3758(8) 0.040(4) Uani 1 1 d . . .
H7A H 0.3774 0.1587 0.3460 0.049 Uiso 1 1 calc R . .
H7B H 0.4102 0.1631 0.4085 0.049 Uiso 1 1 calc R . .
C8 C 0.5010(8) 0.4037(11) 0.5532(8) 0.043(5) Uani 1 1 d . . .
H8A H 0.5113 0.4077 0.5909 0.052 Uiso 1 1 calc R . .
H8B H 0.4882 0.4584 0.5373 0.052 Uiso 1 1 calc R . .
C9 C 0.3904(7) 0.3030(11) 0.4453(8) 0.039(4) Uani 1 1 d . . .
H9A H 0.3621 0.3231 0.4530 0.047 Uiso 1 1 calc R . .
H9B H 0.3986 0.2456 0.4576 0.047 Uiso 1 1 calc R . .
C10 C 0.6009(8) 0.1431(11) 0.4733(8) 0.044(5) Uani 1 1 d . . .
H10A H 0.5946 0.1293 0.5032 0.053 Uiso 1 1 calc R . .
H10B H 0.6316 0.1106 0.4765 0.053 Uiso 1 1 calc R . .
C11 C 0.4601(9) 0.3473(11) 0.5296(8) 0.047(5) Uani 1 1 d . . .
H11A H 0.4321 0.3586 0.5397 0.056 Uiso 1 1 calc R . .
H11B H 0.4740 0.2913 0.5415 0.056 Uiso 1 1 calc R . .
C12 C 0.3714(8) 0.3056(12) 0.3893(9) 0.047(5) Uani 1 1 d . . .
H12A H 0.3632 0.3632 0.3773 0.057 Uiso 1 1 calc R . .
H12B H 0.3377 0.2740 0.3716 0.057 Uiso 1 1 calc R . .
C13 C 0.4582(8) 0.1430(10) 0.3744(8) 0.041(4) Uani 1 1 d . . .
H13A H 0.4543 0.0826 0.3714 0.049 Uiso 1 1 calc R . .
H13B H 0.4606 0.1637 0.3435 0.049 Uiso 1 1 calc R . .
C14 C 0.4105(8) 0.3825(14) 0.3142(10) 0.058(6) Uani 1 1 d . . .
H14A H 0.3959 0.3961 0.2767 0.069 Uiso 1 1 calc R . .
H14B H 0.3965 0.4229 0.3302 0.069 Uiso 1 1 calc R . .
C15 C 0.6602(8) 0.2482(11) 0.5173(8) 0.047(5) Uani 1 1 d . . .
H15A H 0.6895 0.2158 0.5171 0.056 Uiso 1 1 calc R . .
H15B H 0.6587 0.2357 0.5500 0.056 Uiso 1 1 calc R . .
C16 C 0.3932(8) 0.2981(11) 0.3198(8) 0.045(5) Uani 1 1 d . . .
H16A H 0.3538 0.2953 0.2995 0.054 Uiso 1 1 calc R . .
H16B H 0.4077 0.2586 0.3039 0.054 Uiso 1 1 calc R . .
C17 C 0.6415(8) 0.3968(13) 0.5715(8) 0.047(5) Uani 1 1 d . . .
H17A H 0.6732 0.4316 0.5921 0.057 Uiso 1 1 calc R . .
H17B H 0.6498 0.3407 0.5862 0.057 Uiso 1 1 calc R . .
C18 C 0.4872(8) 0.4604(12) 0.3283(8) 0.046(5) Uani 1 1 d . . .
H18A H 0.4715 0.5081 0.3372 0.055 Uiso 1 1 calc R . .
H18B H 0.4758 0.4626 0.2904 0.055 Uiso 1 1 calc R . .
C19 C 0.6683(8) 0.6258(11) 0.2852(9) 0.047(5) Uani 1 1 d . . .
H19A H 0.6646 0.6316 0.2497 0.057 Uiso 1 1 calc R . .
H19B H 0.6900 0.6725 0.3065 0.057 Uiso 1 1 calc R . .
C20 C 0.5446(7) 0.4641(14) 0.3577(8) 0.045(5) Uani 1 1 d . . .
H20A H 0.5571 0.5159 0.3494 0.054 Uiso 1 1 calc R . .
H20B H 0.5600 0.4181 0.3471 0.054 Uiso 1 1 calc R . .
C21 C 0.4806(8) 0.3667(14) 0.2008(10) 0.062(6) Uani 1 1 d . . .
H21A H 0.4715 0.3709 0.1635 0.075 Uiso 1 1 calc R . .
H21B H 0.4473 0.3727 0.2033 0.075 Uiso 1 1 calc R . .
C22 C 0.6700(8) 0.3383(11) 0.5147(9) 0.048(5) Uani 1 1 d . . .
H22A H 0.7058 0.3517 0.5435 0.057 Uiso 1 1 calc R . .
H22B H 0.6706 0.3491 0.4814 0.057 Uiso 1 1 calc R . .
C23 C 0.7548(16) 0.549(2) 0.6812(12) 0.157(11) Uani 1 1 d DU . .
H23A H 0.7527 0.6083 0.6737 0.189 Uiso 1 1 calc R . .
H23B H 0.7179 0.5271 0.6645 0.189 Uiso 1 1 calc R . .
C24 C 0.5044(9) 0.2853(12) 0.2212(10) 0.057(6) Uani 1 1 d . . .
H24A H 0.4781 0.2426 0.2003 0.069 Uiso 1 1 calc R . .
H24B H 0.5109 0.2805 0.2577 0.069 Uiso 1 1 calc R . .
C25 C 0.6362(8) 0.4778(11) 0.5006(7) 0.040(4) Uani 1 1 d . . .
H25A H 0.6150 0.5161 0.5098 0.048 Uiso 1 1 calc R . .
H25B H 0.6740 0.4947 0.5206 0.048 Uiso 1 1 calc R . .
C26 C 0.6530(12) 0.3533(19) 0.1570(12) 0.084(8) Uani 1 1 d . . .
H26A H 0.6373 0.3469 0.1186 0.100 Uiso 1 1 calc R . .
H26B H 0.6813 0.3113 0.1736 0.100 Uiso 1 1 calc R . .
C27 C 0.6608(9) 0.2812(15) 0.3801(9) 0.060(6) Uani 1 1 d . . .
H27A H 0.6711 0.2280 0.3987 0.072 Uiso 1 1 calc R . .
H27B H 0.6332 0.3067 0.3869 0.072 Uiso 1 1 calc R . .
C28 C 0.7273(9) 0.5215(13) 0.2399(11) 0.060(6) Uani 1 1 d . . .
H28A H 0.7049 0.5657 0.2164 0.072 Uiso 1 1 calc R . .
H28B H 0.7602 0.5169 0.2364 0.072 Uiso 1 1 calc R . .
C29 C 0.8868(13) 0.5220(16) 0.5788(12) 0.105(11) Uani 1 1 d DU . .
H29A H 0.9094 0.5526 0.5673 0.126 Uiso 1 1 calc R A .
H29B H 0.8607 0.5606 0.5802 0.126 Uiso 1 1 calc R . .
C30 C 0.7373(12) 0.543(3) 0.7570(14) 0.138(13) Uani 1 1 d DU . .
H30A H 0.7562 0.5562 0.7947 0.166 Uiso 1 1 calc R . .
H30B H 0.7139 0.5898 0.7388 0.166 Uiso 1 1 calc R . .
C31 C 0.8582(13) 0.454(3) 0.5410(14) 0.135(16) Uani 1 1 d DU A .
H31A H 0.8386 0.4208 0.5551 0.162 Uiso 1 1 calc R . .
H31B H 0.8314 0.4782 0.5075 0.162 Uiso 1 1 calc R . .
C32 C 0.7862(15) 0.5062(17) 0.6564(13) 0.117(10) Uani 1 1 d DU . .
H32A H 0.7701 0.5203 0.6188 0.141 Uiso 1 1 calc R . .
H32B H 0.8237 0.5253 0.6739 0.141 Uiso 1 1 calc R . .
C33 C 0.7414(10) 0.5410(15) 0.2950(14) 0.082(9) Uani 1 1 d . . .
H33A H 0.7614 0.5933 0.3043 0.098 Uiso 1 1 calc R . .
H33B H 0.7660 0.4979 0.3176 0.098 Uiso 1 1 calc R . .
C34 C 0.6772(11) 0.4343(16) 0.1717(12) 0.075(7) Uani 1 1 d . . .
H34A H 0.7055 0.4398 0.1613 0.090 Uiso 1 1 calc R . .
H34B H 0.6498 0.4768 0.1529 0.090 Uiso 1 1 calc R . .
C35 C 0.5810(11) 0.1973(13) 0.2492(12) 0.072(7) Uani 1 1 d . . .
H35A H 0.6108 0.1828 0.2422 0.086 Uiso 1 1 calc R . .
H35B H 0.5552 0.1513 0.2365 0.086 Uiso 1 1 calc R . .
C36 C 0.6019(10) 0.2055(15) 0.3060(12) 0.077(8) Uani 1 1 d . . .
H36A H 0.5724 0.2185 0.3137 0.093 Uiso 1 1 calc R . .
H36B H 0.6183 0.1531 0.3234 0.093 Uiso 1 1 calc R . .
C37 C 0.9054(14) 0.442(3) 0.4951(14) 0.159(19) Uani 1 1 d DU . .
H37A H 0.9142 0.4996 0.5072 0.191 Uiso 1 1 calc R A .
H37B H 0.8735 0.4434 0.4602 0.191 Uiso 1 1 calc R . .
C38 C 0.8068(13) 0.373(2) 0.6376(12) 0.119(12) Uani 1 1 d DU . .
H38A H 0.8457 0.3829 0.6541 0.143 Uiso 1 1 calc R . .
H38B H 0.7908 0.3885 0.6002 0.143 Uiso 1 1 calc R . .
C39 C 0.7029(15) 0.473(2) 0.7504(19) 0.141(8) Uani 1 1 d DU . .
H39A H 0.6792 0.4860 0.7655 0.169 Uiso 1 1 calc R . .
H39B H 0.6802 0.4622 0.7125 0.169 Uiso 1 1 calc R . .
C40 C 0.8657(14) 0.316(2) 0.5123(13) 0.148(13) Uani 1 1 d DU . .
H40A H 0.8296 0.3249 0.4825 0.177 Uiso 1 1 calc RD A .
H40B H 0.8865 0.2852 0.4989 0.177 Uiso 1 1 calc RD . .
C41 C 0.8606(14) 0.265(3) 0.5513(14) 0.148(13) Uani 1 1 d D A .
H41A H 0.8440 0.2966 0.5690 0.177 Uiso 1 1 calc R . .
H41B H 0.8387 0.2161 0.5347 0.177 Uiso 1 1 calc R . .
C42 C 0.7168(9) 0.5526(13) 0.3662(8) 0.049(5) Uani 1 1 d . . .
H42A H 0.6882 0.5750 0.3726 0.059 Uiso 1 1 calc R . .
H42B H 0.7474 0.5909 0.3819 0.059 Uiso 1 1 calc R . .
C43 C 0.9532(14) 0.405(3) 0.4889(15) 0.174(12) Uani 1 1 d DU A .
H43A H 0.9461 0.3477 0.4769 0.208 Uiso 1 1 calc RD . .
H43B H 0.9597 0.4378 0.4636 0.208 Uiso 1 1 calc R . .
C44 C 0.7401(18) 0.390(2) 0.8240(15) 0.132(10) Uani 1 1 d D . .
H44A H 0.7051 0.3889 0.8235 0.158 Uiso 1 1 calc R . .
H44B H 0.7602 0.4378 0.8454 0.158 Uiso 1 1 calc R . .
C45 C 0.5395(11) 0.262(2) 0.1627(11) 0.088(9) Uani 1 1 d . . .
H45A H 0.5202 0.2100 0.1487 0.105 Uiso 1 1 calc R . .
H45B H 0.5147 0.3077 0.1439 0.105 Uiso 1 1 calc R . .
C46 C 1.0414(14) 0.387(3) 0.5343(16) 0.171(16) Uani 1 1 d DU . .
H46A H 1.0430 0.4196 0.5062 0.205 Uiso 1 1 calc R A .
H46B H 1.0395 0.3284 0.5256 0.205 Uiso 1 1 calc R . .
C47 C 0.7341(9) 0.4695(15) 0.3933(9) 0.063(6) Uani 1 1 d . . .
H47A H 0.7636 0.4475 0.3881 0.076 Uiso 1 1 calc R . .
H47B H 0.7475 0.4765 0.4314 0.076 Uiso 1 1 calc R . .
C48 C 1.1335(13) 0.355(3) 0.6718(15) 0.22(2) Uani 1 1 d D . .
H48A H 1.1452 0.4123 0.6830 0.259 Uiso 1 1 calc RD A .
H48B H 1.1607 0.3285 0.6650 0.259 Uiso 1 1 calc R . .
C49 C 0.8736(16) 0.570(3) 0.8137(16) 0.146(8) Uani 1 1 d D . .
H49A H 0.8995 0.6159 0.8235 0.175 Uiso 1 1 calc RD . .
H49B H 0.8638 0.5642 0.8420 0.175 Uiso 1 1 calc R . .
C50 C 0.7071(10) 0.3347(15) 0.3985(9) 0.061(6) Uani 1 1 d . . .
H50A H 0.7233 0.3412 0.4369 0.074 Uiso 1 1 calc R . .
H50B H 0.7340 0.3096 0.3905 0.074 Uiso 1 1 calc R . .
C51 C 1.1304(13) 0.311(2) 0.7158(17) 0.22(2) Uani 1 1 d DU A .
H51A H 1.1239 0.2519 0.7059 0.259 Uiso 1 1 calc R . .
H51B H 1.1660 0.3142 0.7470 0.259 Uiso 1 1 calc R . .
C52 C 0.5857(13) 0.2660(17) 0.1523(13) 0.089(9) Uani 1 1 d . . .
H52A H 0.6097 0.2189 0.1693 0.107 Uiso 1 1 calc R . .
H52B H 0.5729 0.2623 0.1141 0.107 Uiso 1 1 calc R . .
C53 C 0.7955(14) 0.282(2) 0.6430(11) 0.119(12) Uani 1 1 d DU . .
H53A H 0.7575 0.2745 0.6334 0.143 Uiso 1 1 calc R . .
H53B H 0.8037 0.2479 0.6196 0.143 Uiso 1 1 calc R . .
C54 C 0.8220(14) 0.593(2) 0.7613(15) 0.157(11) Uani 1 1 d D . .
H54A H 0.8078 0.6449 0.7678 0.189 Uiso 1 1 calc R . .
H54B H 0.8334 0.6056 0.7348 0.189 Uiso 1 1 calc R . .
C55 C 1.0900(16) 0.406(3) 0.5878(15) 0.171(16) Uani 1 1 d DU A .
H55A H 1.1233 0.3928 0.5865 0.205 Uiso 1 1 calc R . .
H55B H 1.0905 0.4645 0.5964 0.205 Uiso 1 1 calc R . .
C56 C 0.9127(16) 0.186(3) 0.6220(18) 0.19(3) Uani 1 1 d D . .
H56A H 0.8911 0.1386 0.6020 0.225 Uiso 1 1 calc R A .
H56B H 0.8947 0.2112 0.6405 0.225 Uiso 1 1 calc R . .
C57 C 0.9422(16) 0.478(2) 0.8613(15) 0.146(8) Uani 1 1 d D . .
H57A H 0.9292 0.4632 0.8864 0.175 Uiso 1 1 calc R . .
H57B H 0.9676 0.5240 0.8759 0.175 Uiso 1 1 calc R . .
C58 C 0.8279(15) 0.154(2) 0.8121(17) 0.132(8) Uani 1 1 d D . .
H58A H 0.8415 0.1006 0.8291 0.158 Uiso 1 1 calc R . .
H58B H 0.7946 0.1450 0.7790 0.158 Uiso 1 1 calc R . .
C59 C 0.9684(12) 0.4057(19) 0.851(2) 0.143(10) Uani 1 1 d D . .
H59A H 0.9724 0.4142 0.8194 0.172 Uiso 1 1 calc R . .
H59B H 1.0039 0.3947 0.8813 0.172 Uiso 1 1 calc R . .
C60 C 0.7686(17) 0.317(2) 0.8479(16) 0.132(10) Uani 1 1 d D . .
H60A H 0.7985 0.3302 0.8828 0.158 Uiso 1 1 calc R . .
H60B H 0.7446 0.2785 0.8531 0.158 Uiso 1 1 calc R . .
C61 C 1.0190(15) 0.257(4) 0.7465(19) 0.22(5) Uani 0.50 1 d PDU A 1
H61A H 1.0156 0.2155 0.7698 0.263 Uiso 0.50 1 calc PR A 1
H61B H 1.0032 0.3089 0.7497 0.263 Uiso 0.50 1 calc PRD A 1
C611 C 1.0478(13) 0.200(2) 0.719(2) 0.10(2) Uani 0.50 1 d PDU A 2
H61C H 1.0617 0.1952 0.6934 0.118 Uiso 0.50 1 calc PR A 2
H61D H 1.0509 0.1467 0.7359 0.118 Uiso 0.50 1 calc PR A 2
C62 C 0.9413(15) 0.550(2) 0.6672(14) 0.17(2) Uani 1 1 d D . .
H62A H 0.9132 0.5767 0.6727 0.202 Uiso 1 1 calc R A .
H62B H 0.9587 0.5918 0.6558 0.202 Uiso 1 1 calc R . .
C63 C 0.9572(15) 0.266(2) 0.847(2) 0.154(13) Uani 1 1 d D . .
H63A H 0.9923 0.2657 0.8787 0.185 Uiso 1 1 calc R . .
H63B H 0.9630 0.2601 0.8158 0.185 Uiso 1 1 calc R . .
C64 C 0.8631(15) 0.148(2) 0.7541(13) 0.132(8) Uani 1 1 d D . .
H64A H 0.8601 0.0885 0.7592 0.158 Uiso 1 1 calc R . .
H64B H 0.8957 0.1571 0.7508 0.158 Uiso 1 1 calc R . .
C65 C 0.9214(14) 0.198(2) 0.8484(18) 0.154(13) Uani 1 1 d DU . .
H65A H 0.9394 0.1445 0.8515 0.185 Uiso 1 1 calc R . .
H65B H 0.9172 0.2048 0.8801 0.185 Uiso 1 1 calc R . .
C66 C 1.0795(14) 0.269(2) 0.7610(15) 0.151(10) Uani 1 1 d D . .
C67 C 0.8170(18) 0.211(2) 0.8485(17) 0.160(10) Uani 1 1 d D . .
H67A H 0.7962 0.1811 0.8624 0.193 Uiso 1 1 calc R . .
H67B H 0.8511 0.2287 0.8783 0.193 Uiso 1 1 calc R . .
C68 C 1.1085(15) 0.407(3) 0.7660(16) 0.184(15) Uani 1 1 d DU . .
H68A H 1.1315 0.4397 0.7563 0.221 Uiso 1 1 calc RD A .
H68B H 1.1312 0.3862 0.8020 0.221 Uiso 1 1 calc R . .
C69 C 0.9642(16) 0.158(2) 0.6601(18) 0.166(13) Uani 1 1 d D A .
H69A H 0.9839 0.1351 0.6425 0.199 Uiso 1 1 calc R . .
H69B H 0.9605 0.1139 0.6818 0.199 Uiso 1 1 calc R . .
C70 C 1.0684(16) 0.461(3) 0.7672(17) 0.184(15) Uani 1 1 d DU A .
H70A H 1.0520 0.4347 0.7868 0.221 Uiso 1 1 calc RD . .
H70B H 1.0858 0.5126 0.7856 0.221 Uiso 1 1 calc R . .
C71 C 0.8134(15) 0.1768(19) 0.7031(12) 0.116(7) Uani 1 1 d D . .
H71A H 0.8072 0.1417 0.6729 0.139 Uiso 1 1 calc R . .
H71B H 0.7809 0.1774 0.7073 0.139 Uiso 1 1 calc R . .
C72 C 0.9834(17) 0.507(3) 0.7190(16) 0.193(15) Uani 1 1 d D A .
H72A H 0.9949 0.5459 0.7485 0.231 Uiso 1 1 calc R . .
H72B H 0.9665 0.4594 0.7265 0.231 Uiso 1 1 calc R . .
NE8 N 0.5137(9) 0.1096(11) 0.5298(8) 0.063(5) Uani 1 1 d . . .
CE7 C 0.5221(10) 0.0204(14) 0.5233(11) 0.067(7) Uani 1 1 d . . .
HE7A H 0.5554 0.0147 0.5209 0.080 Uiso 1 1 calc R . .
HE7B H 0.5272 -0.0091 0.5552 0.080 Uiso 1 1 calc R . .
N1E N 0.929(2) 0.170(4) 0.468(3) 0.039(5) Uani 0.20 1 d PDU B 1
N2E N 1.020(7) 0.177(8) 0.583(4) 0.142(5) Uani 0.20 1 d PDU B 1
C1E C 0.983(3) 0.148(9) 0.488(3) 0.091(5) Uani 0.20 1 d PDU B 1
H1EA H 1.0028 0.1957 0.4847 0.110 Uiso 0.20 1 calc PR B 1
H1EB H 0.9851 0.1041 0.4650 0.110 Uiso 0.20 1 calc PR B 1
C2E C 1.013(4) 0.117(5) 0.545(3) 0.052(5) Uani 0.20 1 d PDU B 1
H2EA H 0.9938 0.0697 0.5490 0.063 Uiso 0.20 1 calc PR B 1
H2EB H 1.0490 0.0969 0.5519 0.063 Uiso 0.20 1 calc PR B 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'
Ce Ce -0.2486 2.6331 '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
Bi3 Bi1A Bi2 165.3(2) .
Bi3 Bi1A Ce1 96.85(14) .
Bi2 Bi1A Ce1 97.21(13) .
Bi3 Bi1A Bi6 53.94(15) .
Bi2 Bi1A Bi6 130.83(18) .
Ce1 Bi1A Bi6 62.55(5) .
Bi3 Bi1A Bi8 132.87(19) .
Bi2 Bi1A Bi8 52.39(14) .
Ce1 Bi1A Bi8 62.17(5) .
Bi6 Bi1A Bi8 79.40(6) .
Bi3 Bi1A Bi10 134.51(18) .
Bi2 Bi1A Bi10 57.27(14) .
Ce1 Bi1A Bi10 62.51(5) .
Bi6 Bi1A Bi10 125.07(6) .
Bi8 Bi1A Bi10 75.52(5) .
Bi3 Bi1A Bi4 55.73(14) .
Bi2 Bi1A Bi4 136.17(17) .
Ce1 Bi1A Bi4 62.43(5) .
Bi6 Bi1A Bi4 76.42(6) .
Bi8 Bi1A Bi4 124.59(6) .
Bi10 Bi1A Bi4 79.12(5) .
Bi15 Bi1B Bi5 169.5(9) .
Bi15 Bi1B Ce1 100.0(7) .
Bi5 Bi1B Ce1 89.5(5) .
Bi15 Bi1B Bi14 56.9(6) .
Bi5 Bi1B Bi14 132.5(6) .
Ce1 Bi1B Bi14 63.6(2) .
Bi15 Bi1B Bi12 55.2(6) .
Bi5 Bi1B Bi12 127.7(7) .
Ce1 Bi1B Bi12 62.4(2) .
Bi14 Bi1B Bi12 75.5(3) .
Bi1A Bi2 Bi8 103.86(17) .
Bi1A Bi2 Bi3 7.33(10) .
Bi8 Bi2 Bi3 107.04(12) .
Bi1A Bi2 Bi10 98.60(16) .
Bi8 Bi2 Bi10 94.54(8) .
Bi3 Bi2 Bi10 104.69(11) .
Bi1A Bi2 Ce1 58.87(11) .
Bi8 Bi2 Ce1 63.20(6) .
Bi3 Bi2 Ce1 65.90(8) .
Bi10 Bi2 Ce1 62.64(5) .
Bi1A Bi3 Bi2 7.37(10) .
Bi1A Bi3 Bi6 102.19(17) .
Bi2 Bi3 Bi6 105.13(11) .
Bi1A Bi3 Bi4 100.41(17) .
Bi2 Bi3 Bi4 106.59(11) .
Bi6 Bi3 Bi4 95.79(9) .
Bi1A Bi3 Ce1 59.25(11) .
Bi2 Bi3 Ce1 66.32(7) .
Bi6 Bi3 Ce1 63.39(6) .
Bi4 Bi3 Ce1 63.02(6) .
Bi3 Bi4 Bi5 83.66(8) .
Bi3 Bi4 Bi11 115.55(7) .
Bi5 Bi4 Bi11 111.81(5) .
Bi3 Bi4 Ce1 66.92(6) .
Bi5 Bi4 Ce1 66.87(4) .
Bi11 Bi4 Ce1 64.44(3) .
Bi3 Bi4 Bi1A 23.86(7) .
Bi5 Bi4 Bi1A 93.93(6) .
Bi11 Bi4 Bi1A 91.73(5) .
Ce1 Bi4 Bi1A 52.38(4) .
Bi1B Bi5 Bi15 3.9(4) .
Bi1B Bi5 Bi4 103.6(4) .
Bi15 Bi5 Bi4 104.85(6) .
Bi1B Bi5 Bi6 99.9(4) .
Bi15 Bi5 Bi6 103.42(5) .
Bi4 Bi5 Bi6 93.62(6) .
Bi1B Bi5 Ce1 59.4(4) .
Bi15 Bi5 Ce1 62.98(4) .
Bi4 Bi5 Ce1 62.80(3) .
Bi6 Bi5 Ce1 62.61(4) .
Bi3 Bi6 Bi5 84.71(8) .
Bi3 Bi6 Bi7 115.04(7) .
Bi5 Bi6 Bi7 112.34(5) .
Bi3 Bi6 Ce1 67.66(6) .
Bi5 Bi6 Ce1 66.93(4) .
Bi7 Bi6 Ce1 64.42(3) .
Bi3 Bi6 Bi1A 23.87(7) .
Bi5 Bi6 Bi1A 94.31(6) .
Bi7 Bi6 Bi1A 91.17(5) .
Ce1 Bi6 Bi1A 52.63(4) .
Bi14 Bi7 Bi8 105.68(5) .
Bi14 Bi7 Bi6 104.36(5) .
Bi8 Bi7 Bi6 96.52(5) .
Bi14 Bi7 Ce1 64.76(4) .
Bi8 Bi7 Ce1 63.66(3) .
Bi6 Bi7 Ce1 63.61(3) .
Bi2 Bi8 Bi7 115.32(7) .
Bi2 Bi8 Bi9 86.78(7) .
Bi7 Bi8 Bi9 111.55(5) .
Bi2 Bi8 Ce1 68.42(6) .
Bi7 Bi8 Ce1 64.93(3) .
Bi9 Bi8 Ce1 66.61(3) .
Bi2 Bi8 Bi1A 23.75(7) .
Bi7 Bi8 Bi1A 91.59(5) .
Bi9 Bi8 Bi1A 94.92(5) .
Ce1 Bi8 Bi1A 52.64(4) .
Bi13 Bi9 Bi10 105.66(5) .
Bi13 Bi9 Bi8 104.70(5) .
Bi10 Bi9 Bi8 92.33(5) .
Bi13 Bi9 Ce1 63.49(3) .
Bi10 Bi9 Ce1 63.11(3) .
Bi8 Bi9 Ce1 62.52(3) .
Bi9 Bi10 Bi2 84.65(7) .
Bi9 Bi10 Bi11 110.18(5) .
Bi2 Bi10 Bi11 115.33(6) .
Bi9 Bi10 Ce1 66.40(4) .
Bi2 Bi10 Ce1 66.76(6) .
Bi11 Bi10 Ce1 64.12(3) .
Bi9 Bi10 Bi1A 94.89(6) .
Bi2 Bi10 Bi1A 24.13(6) .
Bi11 Bi10 Bi1A 91.27(5) .
Ce1 Bi10 Bi1A 52.37(5) .
Bi12 Bi11 Bi4 104.62(5) .
Bi12 Bi11 Bi10 105.69(4) .
Bi4 Bi11 Bi10 96.18(5) .
Bi12 Bi11 Ce1 64.28(4) .
Bi4 Bi11 Ce1 63.98(3) .
Bi10 Bi11 Ce1 63.78(3) .
Bi11 Bi12 Bi13 108.63(4) .
Bi11 Bi12 Bi15 109.02(4) .
Bi13 Bi12 Bi15 90.15(4) .
Bi11 Bi12 Ce1 65.37(4) .
Bi13 Bi12 Ce1 64.37(3) .
Bi15 Bi12 Ce1 63.88(4) .
Bi11 Bi12 Bi1B 91.8(3) .
Bi13 Bi12 Bi1B 94.8(2) .
Bi15 Bi12 Bi1B 17.3(3) .
Ce1 Bi12 Bi1B 52.5(2) .
Bi9 Bi13 Bi12 109.83(4) .
Bi9 Bi13 Bi14 109.81(4) .
Bi12 Bi13 Bi14 89.81(4) .
Bi9 Bi13 Ce1 66.99(4) .
Bi12 Bi13 Ce1 63.79(3) .
Bi14 Bi13 Ce1 64.03(3) .
Bi7 Bi14 Bi15 108.42(4) .
Bi7 Bi14 Bi13 108.22(5) .
Bi15 Bi14 Bi13 89.90(4) .
Bi7 Bi14 Ce1 65.07(5) .
Bi15 Bi14 Ce1 63.72(3) .
Bi13 Bi14 Ce1 63.75(3) .
Bi7 Bi14 Bi1B 90.7(3) .
Bi15 Bi14 Bi1B 17.7(3) .
Bi13 Bi14 Bi1B 95.3(2) .
Ce1 Bi14 Bi1B 52.7(2) .
Bi1B Bi15 Bi5 6.6(6) .
Bi1B Bi15 Bi14 105.4(6) .
Bi5 Bi15 Bi14 111.35(5) .
Bi1B Bi15 Bi12 107.5(7) .
Bi5 Bi15 Bi12 109.61(5) .
Bi14 Bi15 Bi12 90.14(4) .
Bi1B Bi15 Ce1 61.7(6) .
Bi5 Bi15 Ce1 67.74(4) .
Bi14 Bi15 Ce1 64.55(3) .
Bi12 Bi15 Ce1 63.85(3) .
Bi1B Ce1 Bi1A 122.6(3) .
Bi1B Ce1 Bi8 139.8(3) .
Bi1A Ce1 Bi8 65.19(6) .
Bi1B Ce1 Bi12 65.1(3) .
Bi1A Ce1 Bi12 142.15(6) .
Bi8 Ce1 Bi12 136.41(4) .
Bi1B Ce1 Bi15 18.3(3) .
Bi1A Ce1 Bi15 140.86(6) .
Bi8 Ce1 Bi15 136.96(4) .
Bi12 Ce1 Bi15 52.28(3) .
Bi1B Ce1 Bi6 70.5(3) .
Bi1A Ce1 Bi6 64.82(6) .
Bi8 Ce1 Bi6 81.61(3) .
Bi12 Ce1 Bi6 135.53(4) .
Bi15 Ce1 Bi6 84.87(4) .
Bi1B Ce1 Bi13 95.0(3) .
Bi1A Ce1 Bi13 142.41(6) .
Bi8 Ce1 Bi13 86.10(4) .
Bi12 Ce1 Bi13 51.84(3) .
Bi15 Ce1 Bi13 76.72(4) .
Bi6 Ce1 Bi13 137.22(4) .
Bi1B Ce1 Bi4 72.3(3) .
Bi1A Ce1 Bi4 65.20(6) .
Bi8 Ce1 Bi4 130.38(4) .
Bi12 Ce1 Bi4 86.18(4) .
Bi15 Ce1 Bi4 85.70(4) .
Bi6 Ce1 Bi4 78.41(4) .
Bi13 Ce1 Bi4 136.73(4) .
Bi1B Ce1 Bi10 142.5(3) .
Bi1A Ce1 Bi10 65.12(6) .
Bi8 Ce1 Bi10 77.71(4) .
Bi12 Ce1 Bi10 87.45(4) .
Bi15 Ce1 Bi10 138.46(4) .
Bi6 Ce1 Bi10 129.94(4) .
Bi13 Ce1 Bi10 86.21(4) .
Bi4 Ce1 Bi10 81.35(4) .
Bi1B Ce1 Bi14 63.7(3) .
Bi1A Ce1 Bi14 141.25(7) .
Bi8 Ce1 Bi14 86.60(4) .
Bi12 Ce1 Bi14 76.58(5) .
Bi15 Ce1 Bi14 51.73(3) .
Bi6 Ce1 Bi14 86.12(4) .
Bi13 Ce1 Bi14 52.23(3) .
Bi4 Ce1 Bi14 135.96(4) .
Bi10 Ce1 Bi14 136.63(4) .
Bi1B Ce1 Bi11 90.4(3) .
Bi1A Ce1 Bi11 91.81(6) .
Bi8 Ce1 Bi11 129.77(4) .
Bi12 Ce1 Bi11 50.35(4) .
Bi15 Ce1 Bi11 89.41(4) .
Bi6 Ce1 Bi11 129.97(4) .
Bi13 Ce1 Bi11 88.56(4) .
Bi4 Ce1 Bi11 51.59(3) .
Bi10 Ce1 Bi11 52.10(3) .
Bi14 Ce1 Bi11 126.93(4) .
Bi1B Ce1 Bi7 88.4(3) .
Bi1A Ce1 Bi7 91.08(6) .
Bi8 Ce1 Bi7 51.41(3) .
Bi12 Ce1 Bi7 126.76(5) .
Bi15 Ce1 Bi7 88.62(4) .
Bi6 Ce1 Bi7 51.97(3) .
Bi13 Ce1 Bi7 88.87(4) .
Bi4 Ce1 Bi7 130.37(4) .
Bi10 Ce1 Bi7 129.10(4) .
Bi14 Ce1 Bi7 50.18(3) .
Bi11 Ce1 Bi7 177.07(4) .
Bi1B Ce1 Bi9 144.5(3) .
Bi1A Ce1 Bi9 92.89(6) .
Bi8 Ce1 Bi9 50.87(3) .
Bi12 Ce1 Bi9 88.26(3) .
Bi15 Ce1 Bi9 126.24(4) .
Bi6 Ce1 Bi9 132.41(4) .
Bi13 Ce1 Bi9 49.52(3) .
Bi4 Ce1 Bi9 131.72(4) .
Bi10 Ce1 Bi9 50.49(3) .
Bi14 Ce1 Bi9 88.45(3) .
Bi11 Ce1 Bi9 89.59(4) .
Bi7 Ce1 Bi9 89.82(4) .
Bi1B Ce1 Bi3 98.7(3) .
Bi1A Ce1 Bi3 23.90(7) .
Bi8 Ce1 Bi3 82.99(6) .
Bi12 Ce1 Bi3 136.14(6) .
Bi15 Ce1 Bi3 116.97(6) .
Bi6 Ce1 Bi3 48.94(6) .
Bi13 Ce1 Bi3 166.30(6) .
Bi4 Ce1 Bi3 50.06(6) .
Bi10 Ce1 Bi3 83.39(7) .
Bi14 Ce1 Bi3 134.84(7) .
Bi11 Ce1 Bi3 92.05(7) .
Bi7 Ce1 Bi3 90.77(7) .
Bi9 Ce1 Bi3 116.78(6) .
Bi1B Ce1 Bi5 31.0(3) .
Bi1A Ce1 Bi5 91.60(6) .
Bi8 Ce1 Bi5 132.04(4) .
Bi12 Ce1 Bi5 87.91(4) .
Bi15 Ce1 Bi5 49.28(3) .
Bi6 Ce1 Bi5 50.46(3) .
Bi13 Ce1 Bi5 125.99(4) .
Bi4 Ce1 Bi5 50.33(4) .
Bi10 Ce1 Bi5 131.65(4) .
Bi14 Ce1 Bi5 88.34(4) .
Bi11 Ce1 Bi5 89.80(4) .
Bi7 Ce1 Bi5 90.56(4) .
Bi9 Ce1 Bi5 175.49(4) .
Bi3 Ce1 Bi5 67.70(6) .
Bi1B Ce1 Bi2 146.4(3) .
Bi1A Ce1 Bi2 23.92(6) .
Bi8 Ce1 Bi2 48.38(5) .
Bi12 Ce1 Bi2 137.86(6) .
Bi15 Ce1 Bi2 164.60(6) .
Bi6 Ce1 Bi2 81.92(6) .
Bi13 Ce1 Bi2 118.52(6) .
Bi4 Ce1 Bi2 83.92(6) .
Bi10 Ce1 Bi2 50.60(6) .
Bi14 Ce1 Bi2 134.56(6) .
Bi11 Ce1 Bi2 93.01(6) .
Bi7 Ce1 Bi2 89.46(6) .
Bi9 Ce1 Bi2 69.02(5) .
Bi3 Ce1 Bi2 47.78(7) .
Bi5 Ce1 Bi2 115.48(6) .
O14 K1 O10 101.7(5) .
O14 K1 O5 111.0(5) .
O10 K1 O5 140.9(4) .
O14 K1 O9 60.0(5) .
O10 K1 O9 120.8(4) .
O5 K1 O9 94.6(4) .
O14 K1 O8 95.6(5) .
O10 K1 O8 97.2(4) .
O5 K1 O8 59.6(4) .
O9 K1 O8 137.1(4) .
O14 K1 O12 144.7(5) .
O10 K1 O12 59.1(5) .
O5 K1 O12 100.0(4) .
O9 K1 O12 102.1(4) .
O8 K1 O12 115.0(4) .
O14 K1 N4 61.1(5) .
O10 K1 N4 60.1(5) .
O5 K1 N4 118.8(5) .
O9 K1 N4 119.4(5) .
O8 K1 N4 61.2(5) .
O12 K1 N4 117.7(5) .
O14 K1 N3 119.9(5) .
O10 K1 N3 118.9(5) .
O5 K1 N3 61.5(4) .
O9 K1 N3 61.5(5) .
O8 K1 N3 118.8(4) .
O12 K1 N3 61.2(5) .
N4 K1 N3 178.9(6) .
O2 K2 O6 119.2(4) .
O2 K2 O3 133.6(4) .
O6 K2 O3 100.9(4) .
O2 K2 O4 60.9(4) .
O6 K2 O4 97.0(4) .
O3 K2 O4 93.8(4) .
O2 K2 O7 95.6(4) .
O6 K2 O7 141.1(4) .
O3 K2 O7 59.0(4) .
O4 K2 O7 115.9(4) .
O2 K2 O1 98.2(4) .
O6 K2 O1 60.9(4) .
O3 K2 O1 122.6(4) .
O4 K2 O1 139.1(4) .
O7 K2 O1 100.0(4) .
O2 K2 N2 120.5(4) .
O6 K2 N2 59.6(4) .
O3 K2 N2 60.1(4) .
O4 K2 N2 60.5(4) .
O7 K2 N2 118.5(4) .
O1 K2 N2 119.3(4) .
O2 K2 N1 62.0(4) .
O6 K2 N1 119.5(4) .
O3 K2 N1 118.4(4) .
O4 K2 N1 121.9(4) .
O7 K2 N1 60.4(4) .
O1 K2 N1 59.4(4) .
N2 K2 N1 177.6(4) .
O21 K3 O18 122.6(10) .
O21 K3 O11 99.7(11) .
O18 K3 O11 58.1(9) .
O21 K3 O22 61.1(9) .
O18 K3 O22 105.3(9) .
O11 K3 O22 144.7(11) .
O21 K3 O15 95.5(9) .
O18 K3 O15 136.7(8) .
O11 K3 O15 99.2(9) .
O22 K3 O15 111.3(9) .
O21 K3 O24 138.8(12) .
O18 K3 O24 94.4(10) .
O11 K3 O24 116.3(12) .
O22 K3 O24 94.4(11) .
O15 K3 O24 61.1(7) .
O21 K3 N7 61.5(9) .
O18 K3 N7 117.3(9) .
O11 K3 N7 59.8(8) .
O22 K3 N7 120.6(8) .
O15 K3 N7 61.1(7) .
O24 K3 N7 119.8(8) .
O21 K3 N8 121.6(9) .
O18 K3 N8 62.3(10) .
O11 K3 N8 119.3(9) .
O22 K3 N8 62.2(8) .
O15 K3 N8 116.7(8) .
O24 K3 N8 57.3(9) .
N7 K3 N8 176.7(9) .
O21 K3 C611 78.0(8) .
O18 K3 C611 82.6(10) .
O11 K3 C611 132.0(12) .
O22 K3 C611 23.3(8) .
O15 K3 C611 128.8(11) .
O24 K3 C611 90.9(11) .
N7 K3 C611 139.5(8) .
N8 K3 C611 43.7(8) .
O21 K3 C61 82.0(10) .
O18 K3 C61 103.1(10) .
O11 K3 C61 158.8(11) .
O22 K3 C61 23.1(8) .
O15 K3 C61 101.6(11) .
O24 K3 C61 71.6(12) .
N7 K3 C61 135.6(8) .
N8 K3 C61 46.4(8) .
C611 K3 C61 27.4(15) .
O20 K4 O23 90.9(10) .
O20 K4 O19 101.3(8) .
O23 K4 O19 95.3(9) .
O20 K4 O16 124.8(10) .
O23 K4 O16 61.6(7) .
O19 K4 O16 126.4(9) .
O20 K4 O13 131.1(8) .
O23 K4 O13 133.7(9) .
O19 K4 O13 62.3(6) .
O16 K4 O13 97.9(8) .
O20 K4 O17 52.3(9) .
O23 K4 O17 131.0(10) .
O19 K4 O17 120.2(9) .
O16 K4 O17 110.0(9) .
O13 K4 O17 94.2(7) .
O20 K4 N5 112.6(9) .
O23 K4 N5 125.8(8) .
O19 K4 N5 124.2(8) .
O16 K4 N5 64.9(8) .
O13 K4 N5 61.9(7) .
O17 K4 N5 61.9(9) .
O20 K4 N6 59.3(8) .
O23 K4 N6 58.5(7) .
O19 K4 N6 59.3(8) .
O16 K4 N6 120.1(8) .
O13 K4 N6 121.4(7) .
O17 K4 N6 109.9(8) .
N5 K4 N6 171.7(9) .
O20 K4 C49 118.1(11) .
O23 K4 C49 79.6(7) .
O19 K4 C49 140.3(11) .
O16 K4 C49 20.8(8) .
O13 K4 C49 92.9(8) .
O17 K4 C49 90.3(10) .
N5 K4 C49 46.2(7) .
N6 K4 C49 137.2(8) .
O20 K4 C38 133.2(9) .
O23 K4 C38 116.7(10) .
O19 K4 C38 43.1(7) .
O16 K4 C38 101.9(9) .
O13 K4 C38 21.8(6) .
O17 K4 C38 112.3(8) .
N5 K4 C38 82.4(8) .
N6 K4 C38 102.1(8) .
C49 K4 C38 104.3(10) .
O20 K4 C57 108.7(11) .
O23 K4 C57 41.0(7) .
O19 K4 C57 125.1(9) .
O16 K4 C57 22.6(8) .
O13 K4 C57 118.4(9) .
O17 K4 C57 114.6(10) .
N5 K4 C57 84.8(8) .
N6 K4 C57 99.0(8) .
C49 K4 C57 38.6(8) .
C38 K4 C57 116.9(10) .
C9 O1 C11 113.3(13) .
C9 O1 K2 116.6(10) .
C11 O1 K2 108.9(11) .
C13 O2 C6 109.5(13) .
C13 O2 K2 116.1(9) .
C6 O2 K2 114.4(10) .
C20 O3 C5 112.5(14) .
C20 O3 K2 115.0(10) .
C5 O3 K2 122.2(10) .
C15 O4 C10 110.6(14) .
C15 O4 K2 119.5(11) .
C10 O4 K2 114.1(10) .
C2 O5 C4 110.9(14) .
C2 O5 K1 117.1(10) .
C4 O5 K1 115.5(10) .
C3 O6 C8 113.8(14) .
C3 O6 K2 120.7(12) .
C8 O6 K2 112.9(10) .
C18 O7 C14 111.8(15) .
C18 O7 K2 118.0(11) .
C14 O7 K2 115.4(12) .
C21 O8 C1 109.9(15) .
C21 O8 K1 119.3(13) .
C1 O8 K1 112.1(10) .
C34 O9 C28 109.3(18) .
C34 O9 K1 112.4(12) .
C28 O9 K1 120.1(12) .
C27 O10 C36 111.8(18) .
C27 O10 K1 117.6(12) .
C36 O10 K1 118.9(13) .
C46 O11 C43 104(3) .
C46 O11 K3 121(3) .
C43 O11 K3 122(2) .
C47 O12 C50 112.5(16) .
C47 O12 K1 117.9(13) .
C50 O12 K1 114.2(12) .
C38 O13 C32 115(3) .
C38 O13 K4 109.4(16) .
C32 O13 K4 112.8(16) .
C26 O14 C52 115(2) .
C26 O14 K1 118.1(14) .
C52 O14 K1 121.2(16) .
C62 O15 C29 110(3) .
C62 O15 K3 117.2(19) .
C29 O15 K3 113.4(18) .
C49 O16 C57 111(3) .
C49 O16 K4 114(3) .
C57 O16 K4 111(2) .
C44 O17 C39 113(3) .
C44 O17 K4 111(2) .
C39 O17 K4 117(2) .
C48 O18 C55 112(3) .
C48 O18 K3 120(2) .
C55 O18 K3 116(2) .
C53 O19 C71 106(2) .
C53 O19 K4 113.6(16) .
C71 O19 K4 115(2) .
C60 O20 C67 106(3) .
C60 O20 K4 120(2) .
C67 O20 K4 119(2) .
C56 O21 C41 109(3) .
C56 O21 K3 115(2) .
C41 O21 K3 119(2) .
C61 O22 C611 71(4) .
C61 O22 C69 142(4) .
C611 O22 C69 103(3) .
C61 O22 K3 107(3) .
C611 O22 K3 106(3) .
C69 O22 K3 111(2) .
C63 O23 C59 107(3) .
C63 O23 K4 124(3) .
C59 O23 K4 113(2) .
C72 O24 C70 107(3) .
C72 O24 K3 106(3) .
C70 O24 K3 123(2) .
C16 N1 C12 108.9(15) .
C16 N1 C7 109.3(15) .
C12 N1 C7 110.3(14) .
C16 N1 K2 110.6(11) .
C12 N1 K2 110.9(12) .
C7 N1 K2 106.8(10) .
C17 N2 C25 110.1(15) .
C17 N2 C22 107.8(16) .
C25 N2 C22 110.3(15) .
C17 N2 K2 112.1(11) .
C25 N2 K2 108.9(11) .
C22 N2 K2 107.6(10) .
C19 N3 C33 107.6(18) .
C19 N3 C42 107.9(16) .
C33 N3 C42 112.7(19) .
C19 N3 K1 110.1(11) .
C33 N3 K1 107.9(12) .
C42 N3 K1 110.5(12) .
C35 N4 C24 111.7(19) .
C35 N4 C45 114(2) .
C24 N4 C45 104.1(19) .
C35 N4 K1 109.5(15) .
C24 N4 K1 108.8(12) .
C45 N4 K1 108.1(13) .
C54 N5 C23 106(3) .
C54 N5 C30 116(3) .
C23 N5 C30 111(3) .
C54 N5 K4 105(2) .
C23 N5 K4 110(2) .
C30 N5 K4 108(2) .
C58 N6 C65 113(3) .
C58 N6 C64 103(3) .
C65 N6 C64 116(3) .
C58 N6 K4 107(2) .
C65 N6 K4 109(2) .
C64 N6 K4 108(2) .
C37 N7 C31 107(3) .
C37 N7 C40 116(3) .
C31 N7 C40 111(3) .
C37 N7 K3 110(2) .
C31 N7 K3 109.1(18) .
C40 N7 K3 103.6(19) .
C68 N8 C51 111(3) .
C68 N8 C66 107(3) .
C51 N8 C66 111(3) .
C68 N8 K3 115(2) .
C51 N8 K3 104(2) .
C66 N8 K3 107.6(19) .
O8 C1 C2 110.1(16) .
O8 C1 H1A 109.6 .
C2 C1 H1A 109.6 .
O8 C1 H1B 109.6 .
C2 C1 H1B 109.6 .
H1A C1 H1B 108.2 .
O5 C2 C1 109.4(16) .
O5 C2 H2A 109.8 .
C1 C2 H2A 109.8 .
O5 C2 H2B 109.8 .
C1 C2 H2B 109.8 .
H2A C2 H2B 108.2 .
O6 C3 C17 109.2(16) .
O6 C3 H3A 109.8 .
C17 C3 H3A 109.8 .
O6 C3 H3B 109.8 .
C17 C3 H3B 109.8 .
H3A C3 H3B 108.3 .
O5 C4 C19 108.4(15) .
O5 C4 H4A 110.0 .
C19 C4 H4A 110.0 .
O5 C4 H4B 110.0 .
C19 C4 H4B 110.0 .
H4A C4 H4B 108.4 .
O3 C5 C25 109.3(15) .
O3 C5 H5A 109.8 .
C25 C5 H5A 109.8 .
O3 C5 H5B 109.8 .
C25 C5 H5B 109.8 .
H5A C5 H5B 108.3 .
O2 C6 C10 108.3(15) .
O2 C6 H6A 110.0 .
C10 C6 H6A 110.0 .
O2 C6 H6B 110.0 .
C10 C6 H6B 110.0 .
H6A C6 H6B 108.4 .
N1 C7 C13 113.2(14) .
N1 C7 H7A 108.9 .
C13 C7 H7A 108.9 .
N1 C7 H7B 108.9 .
C13 C7 H7B 108.9 .
H7A C7 H7B 107.8 .
C11 C8 O6 111.8(16) .
C11 C8 H8A 109.2 .
O6 C8 H8A 109.2 .
C11 C8 H8B 109.2 .
O6 C8 H8B 109.2 .
H8A C8 H8B 107.9 .
O1 C9 C12 111.5(15) .
O1 C9 H9A 109.3 .
C12 C9 H9A 109.3 .
O1 C9 H9B 109.3 .
C12 C9 H9B 109.3 .
H9A C9 H9B 108.0 .
O4 C10 C6 108.0(16) .
O4 C10 H10A 110.1 .
C6 C10 H10A 110.1 .
O4 C10 H10B 110.1 .
C6 C10 H10B 110.1 .
H10A C10 H10B 108.4 .
C8 C11 O1 109.7(15) .
C8 C11 H11A 109.7 .
O1 C11 H11A 109.7 .
C8 C11 H11B 109.7 .
O1 C11 H11B 109.7 .
H11A C11 H11B 108.2 .
C9 C12 N1 113.9(16) .
C9 C12 H12A 108.8 .
N1 C12 H12A 108.8 .
C9 C12 H12B 108.8 .
N1 C12 H12B 108.8 .
H12A C12 H12B 107.7 .
O2 C13 C7 109.7(15) .
O2 C13 H13A 109.7 .
C7 C13 H13A 109.7 .
O2 C13 H13B 109.7 .
C7 C13 H13B 109.7 .
H13A C13 H13B 108.2 .
O7 C14 C16 109.7(16) .
O7 C14 H14A 109.7 .
C16 C14 H14A 109.7 .
O7 C14 H14B 109.7 .
C16 C14 H14B 109.7 .
H14A C14 H14B 108.2 .
O4 C15 C22 107.9(15) .
O4 C15 H15A 110.1 .
C22 C15 H15A 110.1 .
O4 C15 H15B 110.1 .
C22 C15 H15B 110.1 .
H15A C15 H15B 108.4 .
N1 C16 C14 115.2(17) .
N1 C16 H16A 108.5 .
C14 C16 H16A 108.5 .
N1 C16 H16B 108.5 .
C14 C16 H16B 108.5 .
H16A C16 H16B 107.5 .
N2 C17 C3 111.9(16) .
N2 C17 H17A 109.2 .
C3 C17 H17A 109.2 .
N2 C17 H17B 109.2 .
C3 C17 H17B 109.2 .
H17A C17 H17B 107.9 .
O7 C18 C20 109.6(16) .
O7 C18 H18A 109.7 .
C20 C18 H18A 109.7 .
O7 C18 H18B 109.7 .
C20 C18 H18B 109.7 .
H18A C18 H18B 108.2 .
N3 C19 C4 114.2(16) .
N3 C19 H19A 108.7 .
C4 C19 H19A 108.7 .
N3 C19 H19B 108.7 .
C4 C19 H19B 108.7 .
H19A C19 H19B 107.6 .
C18 C20 O3 112.0(15) .
C18 C20 H20A 109.2 .
O3 C20 H20A 109.2 .
C18 C20 H20B 109.2 .
O3 C20 H20B 109.2 .
H20A C20 H20B 107.9 .
O8 C21 C24 111.0(18) .
O8 C21 H21A 109.4 .
C24 C21 H21A 109.4 .
O8 C21 H21B 109.4 .
C24 C21 H21B 109.4 .
H21A C21 H21B 108.0 .
N2 C22 C15 116.2(17) .
N2 C22 H22A 108.2 .
C15 C22 H22A 108.2 .
N2 C22 H22B 108.2 .
C15 C22 H22B 108.2 .
H22A C22 H22B 107.4 .
N5 C23 C32 114(3) .
N5 C23 H23A 108.9 .
C32 C23 H23A 108.9 .
N5 C23 H23B 108.9 .
C32 C23 H23B 108.9 .
H23A C23 H23B 107.7 .
C21 C24 N4 115.3(18) .
C21 C24 H24A 108.5 .
N4 C24 H24A 108.5 .
C21 C24 H24B 108.5 .
N4 C24 H24B 108.5 .
H24A C24 H24B 107.5 .
C5 C25 N2 116.0(15) .
C5 C25 H25A 108.3 .
N2 C25 H25A 108.3 .
C5 C25 H25B 108.3 .
N2 C25 H25B 108.3 .
H25A C25 H25B 107.4 .
O14 C26 C34 114(2) .
O14 C26 H26A 108.8 .
C34 C26 H26A 108.8 .
O14 C26 H26B 108.8 .
C34 C26 H26B 108.8 .
H26A C26 H26B 107.7 .
O10 C27 C50 108.0(19) .
O10 C27 H27A 110.1 .
C50 C27 H27A 110.1 .
O10 C27 H27B 110.1 .
C50 C27 H27B 110.1 .
H27A C27 H27B 108.4 .
O9 C28 C33 108.6(18) .
O9 C28 H28A 110.0 .
C33 C28 H28A 110.0 .
O9 C28 H28B 110.0 .
C33 C28 H28B 110.0 .
H28A C28 H28B 108.3 .
O15 C29 C31 109(3) .
O15 C29 H29A 110.0 .
C31 C29 H29A 110.0 .
O15 C29 H29B 110.0 .
C31 C29 H29B 110.0 .
H29A C29 H29B 108.3 .
C39 C30 N5 120(3) .
C39 C30 H30A 107.4 .
N5 C30 H30A 107.4 .
C39 C30 H30B 107.4 .
N5 C30 H30B 107.4 .
H30A C30 H30B 106.9 .
N7 C31 C29 115(3) .
N7 C31 H31A 108.5 .
C29 C31 H31A 108.5 .
N7 C31 H31B 108.5 .
C29 C31 H31B 108.5 .
H31A C31 H31B 107.5 .
O13 C32 C23 109(3) .
O13 C32 H32A 109.9 .
C23 C32 H32A 109.9 .
O13 C32 H32B 109.9 .
C23 C32 H32B 109.9 .
H32A C32 H32B 108.3 .
C28 C33 N3 118(2) .
C28 C33 H33A 107.8 .
N3 C33 H33A 107.8 .
C28 C33 H33B 107.8 .
N3 C33 H33B 107.8 .
H33A C33 H33B 107.1 .
O9 C34 C26 110(2) .
O9 C34 H34A 109.6 .
C26 C34 H34A 109.6 .
O9 C34 H34B 109.6 .
C26 C34 H34B 109.6 .
H34A C34 H34B 108.1 .
N4 C35 C36 115(2) .
N4 C35 H35A 108.6 .
C36 C35 H35A 108.6 .
N4 C35 H35B 108.6 .
C36 C35 H35B 108.6 .
H35A C35 H35B 107.6 .
O10 C36 C35 110(2) .
O10 C36 H36A 109.7 .
C35 C36 H36A 109.7 .
O10 C36 H36B 109.7 .
C35 C36 H36B 109.7 .
H36A C36 H36B 108.2 .
N7 C37 C43 116(3) .
N7 C37 H37A 108.2 .
C43 C37 H37A 108.2 .
N7 C37 H37B 108.2 .
C43 C37 H37B 108.2 .
H37A C37 H37B 107.4 .
O13 C38 C53 107(3) .
O13 C38 K4 48.7(13) .
C53 C38 K4 79.7(16) .
O13 C38 H38A 110.3 .
C53 C38 H38A 110.3 .
K4 C38 H38A 83.8 .
O13 C38 H38B 110.3 .
C53 C38 H38B 110.3 .
K4 C38 H38B 159.0 .
H38A C38 H38B 108.5 .
O17 C39 C30 113(3) .
O17 C39 H39A 109.0 .
C30 C39 H39A 109.0 .
O17 C39 H39B 109.0 .
C30 C39 H39B 109.0 .
H39A C39 H39B 107.8 .
C41 C40 N7 117(3) .
C41 C40 H40A 108.1 .
N7 C40 H40A 108.1 .
C41 C40 H40B 108.1 .
N7 C40 H40B 108.1 .
H40A C40 H40B 107.3 .
O21 C41 C40 105(3) .
O21 C41 H41A 110.8 .
C40 C41 H41A 110.8 .
O21 C41 H41B 110.8 .
C40 C41 H41B 110.8 .
H41A C41 H41B 108.9 .
N3 C42 C47 113.4(17) .
N3 C42 H42A 108.9 .
C47 C42 H42A 108.9 .
N3 C42 H42B 108.9 .
C47 C42 H42B 108.9 .
H42A C42 H42B 107.7 .
O11 C43 C37 104(3) .
O11 C43 H43A 111.0 .
C37 C43 H43A 111.0 .
O11 C43 H43B 111.0 .
C37 C43 H43B 111.0 .
H43A C43 H43B 109.0 .
O17 C44 C60 113(3) .
O17 C44 H44A 109.0 .
C60 C44 H44A 109.0 .
O17 C44 H44B 109.0 .
C60 C44 H44B 109.0 .
H44A C44 H44B 107.8 .
C52 C45 N4 113(2) .
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 104(3) .
O11 C46 H46A 110.9 .
C55 C46 H46A 110.9 .
O11 C46 H46B 110.9 .
C55 C46 H46B 110.9 .
H46A C46 H46B 109.0 .
O12 C47 C42 111.0(18) .
O12 C47 H47A 109.4 .
C42 C47 H47A 109.4 .
O12 C47 H47B 109.4 .
C42 C47 H47B 109.4 .
H47A C47 H47B 108.0 .
O18 C48 C51 114(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 114(3) .
O16 C49 K4 46(2) .
C54 C49 K4 81(2) .
O16 C49 H49A 108.8 .
C54 C49 H49A 108.8 .
K4 C49 H49A 153.0 .
O16 C49 H49B 108.7 .
C54 C49 H49B 108.8 .
K4 C49 H49B 91.7 .
H49A C49 H49B 107.6 .
O12 C50 C27 110.6(17) .
O12 C50 H50A 109.5 .
C27 C50 H50A 109.5 .
O12 C50 H50B 109.5 .
C27 C50 H50B 109.5 .
H50A C50 H50B 108.1 .
N8 C51 C48 119(3) .
N8 C51 H51A 107.5 .
C48 C51 H51A 107.5 .
N8 C51 H51B 107.5 .
C48 C51 H51B 107.5 .
H51A C51 H51B 107.0 .
O14 C52 C45 111(2) .
O14 C52 H52A 109.5 .
C45 C52 H52A 109.5 .
O14 C52 H52B 109.5 .
C45 C52 H52B 109.5 .
H52A C52 H52B 108.1 .
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 108.5 .
N5 C54 C49 120(3) .
N5 C54 H54A 107.3 .
C49 C54 H54A 107.3 .
N5 C54 H54B 107.3 .
C49 C54 H54B 107.3 .
H54A C54 H54B 106.9 .
O18 C55 C46 109(4) .
O18 C55 H55A 109.8 .
C46 C55 H55A 109.8 .
O18 C55 H55B 109.8 .
C46 C55 H55B 109.8 .
H55A C55 H55B 108.3 .
O21 C56 C69 115(4) .
O21 C56 H56A 108.6 .
C69 C56 H56A 108.6 .
O21 C56 H56B 108.6 .
C69 C56 H56B 108.6 .
H56A C56 H56B 107.5 .
O16 C57 C59 106(3) .
O16 C57 K4 46.2(19) .
C59 C57 K4 80(2) .
O16 C57 H57A 110.6 .
C59 C57 H57A 110.6 .
K4 C57 H57A 85.5 .
O16 C57 H57B 110.6 .
C59 C57 H57B 110.6 .
K4 C57 H57B 156.8 .
H57A C57 H57B 108.8 .
N6 C58 C67 107(3) .
N6 C58 H58A 110.2 .
C67 C58 H58A 110.2 .
N6 C58 H58B 110.2 .
C67 C58 H58B 110.2 .
H58A C58 H58B 108.5 .
O23 C59 C57 103(3) .
O23 C59 H59A 111.2 .
C57 C59 H59A 111.2 .
O23 C59 H59B 111.2 .
C57 C59 H59B 111.2 .
H59A C59 H59B 109.2 .
O20 C60 C44 113(3) .
O20 C60 H60A 109.0 .
C44 C60 H60A 109.0 .
O20 C60 H60B 109.0 .
C44 C60 H60B 109.0 .
H60A C60 H60B 107.8 .
O22 C61 C66 105(3) .
O22 C61 K3 50(2) .
C66 C61 K3 86(3) .
O22 C61 H61A 110.7 .
C66 C61 H61A 110.7 .
K3 C61 H61A 159.0 .
O22 C61 H61B 110.7 .
C66 C61 H61B 110.7 .
K3 C61 H61B 75.8 .
H61A C61 H61B 108.8 .
O22 C611 C66 105(3) .
O22 C611 K3 50.8(19) .
C66 C611 K3 86(2) .
O22 C611 H61C 110.8 .
C66 C611 H61C 110.8 .
K3 C611 H61C 74.7 .
O22 C611 H61D 110.8 .
C66 C611 H61D 110.8 .
K3 C611 H61D 159.1 .
H61C C611 H61D 108.8 .
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 106(3) .
O23 C63 H63A 110.6 .
C65 C63 H63A 110.6 .
O23 C63 H63B 110.6 .
C65 C63 H63B 110.6 .
H63A C63 H63B 108.7 .
N6 C64 C71 111(3) .
N6 C64 H64A 109.5 .
C71 C64 H64A 109.5 .
N6 C64 H64B 109.5 .
C71 C64 H64B 109.5 .
H64A C64 H64B 108.1 .
N6 C65 C63 114(3) .
N6 C65 H65A 108.7 .
C63 C65 H65A 108.7 .
N6 C65 H65B 108.7 .
C63 C65 H65B 108.7 .
H65A C65 H65B 107.6 .
N8 C66 C611 106(3) .
N8 C66 C61 115(3) .
C611 C66 C61 64(3) .
O20 C67 C58 108(3) .
O20 C67 H67A 110.2 .
C58 C67 H67A 110.2 .
O20 C67 H67B 110.2 .
C58 C67 H67B 110.2 .
H67A C67 H67B 108.5 .
N8 C68 C70 118(3) .
N8 C68 H68A 107.8 .
C70 C68 H68A 107.8 .
N8 C68 H68B 107.8 .
C70 C68 H68B 107.8 .
H68A C68 H68B 107.1 .
C56 C69 O22 107(3) .
C56 C69 H69A 110.3 .
O22 C69 H69A 110.3 .
C56 C69 H69B 110.3 .
O22 C69 H69B 110.3 .
H69A C69 H69B 108.5 .
O24 C70 C68 111(4) .
O24 C70 H70A 109.5 .
C68 C70 H70A 109.5 .
O24 C70 H70B 109.5 .
C68 C70 H70B 109.5 .
H70A C70 H70B 108.1 .
O19 C71 C64 101(3) .
O19 C71 H71A 111.5 .
C64 C71 H71A 111.5 .
O19 C71 H71B 111.5 .
C64 C71 H71B 111.5 .
H71A C71 H71B 109.3 .
O24 C72 C62 112(4) .
O24 C72 H72A 109.1 .
C62 C72 H72A 109.1 .
O24 C72 H72B 109.1 .
C62 C72 H72B 109.1 .
H72A C72 H72B 107.9 .
CE7 CE7 NE8 115(3) 3_656
CE7 CE7 HE7A 108.4 3_656
NE8 CE7 HE7A 108.4 .
CE7 CE7 HE7B 108.4 3_656
NE8 CE7 HE7B 108.4 .
HE7A CE7 HE7B 107.5 .
N1E C1E C2E 118(6) .
N1E C1E H1EA 107.8 .
C2E C1E H1EA 107.8 .
N1E C1E H1EB 107.8 .
C2E C1E H1EB 107.8 .
H1EA C1E H1EB 107.1 .
N2E C2E C1E 115(7) .
N2E C2E H2EA 108.6 .
C1E C2E H2EA 108.6 .
N2E C2E H2EB 108.6 .
C1E C2E H2EB 108.6 .
H2EA C2E H2EB 107.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1A Bi3 1.441(4) .
Bi1A Bi2 1.448(4) .
Bi1A Ce1 3.057(2) .
Bi1A Bi6 3.481(3) .
Bi1A Bi8 3.491(3) .
Bi1A Bi10 3.502(3) .
Bi1A Bi4 3.504(3) .
Bi1B Bi15 1.084(17) .
Bi1B Bi5 1.824(17) .
Bi1B Ce1 3.045(12) .
Bi1B Bi14 3.432(14) .
Bi1B Bi12 3.483(14) .
Bi2 Bi8 2.849(3) .
Bi2 Bi3 2.865(4) .
Bi2 Bi10 2.979(3) .
Bi2 Ce1 3.543(3) .
Bi3 Bi6 2.879(4) .
Bi3 Bi4 2.944(3) .
Bi3 Ce1 3.532(3) .
Bi4 Bi5 2.961(2) .
Bi4 Bi11 2.9831(15) .
Bi4 Ce1 3.4212(14) .
Bi5 Bi15 2.8971(19) .
Bi5 Bi6 2.9650(18) .
Bi5 Ce1 3.5375(17) .
Bi6 Bi7 3.0022(16) .
Bi6 Ce1 3.4139(14) .
Bi7 Bi14 2.9116(17) .
Bi7 Bi8 2.9662(15) .
Bi7 Ce1 3.4376(16) .
Bi8 Bi9 2.9736(16) .
Bi8 Ce1 3.4012(13) .
Bi9 Bi13 2.9079(17) .
Bi9 Bi10 2.9624(17) .
Bi9 Ce1 3.5186(16) .
Bi10 Bi11 3.0123(16) .
Bi10 Ce1 3.4245(14) .
Bi11 Bi12 2.909(2) .
Bi11 Ce1 3.4346(16) .
Bi12 Bi13 2.9833(13) .
Bi12 Bi15 2.9998(14) .
Bi12 Ce1 3.4042(16) .
Bi13 Bi14 3.0149(13) .
Bi13 Ce1 3.4209(15) .
Bi14 Bi15 2.9813(14) .
Bi14 Ce1 3.4290(19) .
Bi15 Ce1 3.4051(16) .
K1 O14 2.762(16) .
K1 O10 2.803(14) .
K1 O5 2.833(13) .
K1 O9 2.833(14) .
K1 O8 2.833(12) .
K1 O12 2.844(14) .
K1 N4 2.903(18) .
K1 N3 2.924(16) .
K2 O2 2.782(12) .
K2 O6 2.800(14) .
K2 O3 2.803(12) .
K2 O4 2.835(13) .
K2 O7 2.853(13) .
K2 O1 2.877(13) .
K2 N2 2.999(17) .
K2 N1 3.026(16) .
K3 O21 2.75(3) .
K3 O18 2.80(3) .
K3 O11 2.82(3) .
K3 O22 2.83(3) .
K3 O15 2.85(2) .
K3 O24 2.89(3) .
K3 N7 2.98(3) .
K3 N8 3.01(3) .
K3 C611 3.51(4) .
K3 C61 3.52(6) .
K4 O20 2.73(2) .
K4 O23 2.73(3) .
K4 O19 2.74(2) .
K4 O16 2.74(3) .
K4 O13 2.803(18) .
K4 O17 2.90(3) .
K4 N5 2.99(3) .
K4 N6 3.06(3) .
K4 C49 3.52(4) .
K4 C38 3.52(3) .
K4 C57 3.54(4) .
O1 C9 1.44(2) .
O1 C11 1.45(2) .
O2 C13 1.44(2) .
O2 C6 1.45(2) .
O3 C20 1.45(2) .
O3 C5 1.47(2) .
O4 C15 1.40(2) .
O4 C10 1.42(2) .
O5 C2 1.40(2) .
O5 C4 1.46(2) .
O6 C3 1.42(2) .
O6 C8 1.47(2) .
O7 C18 1.42(2) .
O7 C14 1.47(2) .
O8 C21 1.38(2) .
O8 C1 1.43(2) .
O9 C34 1.41(3) .
O9 C28 1.42(3) .
O10 C27 1.42(3) .
O10 C36 1.42(3) .
O11 C46 1.40(3) .
O11 C43 1.44(4) .
O12 C47 1.39(3) .
O12 C50 1.45(3) .
O13 C38 1.39(3) .
O13 C32 1.44(3) .
O14 C26 1.38(3) .
O14 C52 1.39(3) .
O15 C62 1.41(3) .
O15 C29 1.43(3) .
O16 C49 1.37(4) .
O16 C57 1.46(4) .
O17 C44 1.35(3) .
O17 C39 1.42(3) .
O18 C48 1.35(3) .
O18 C55 1.43(4) .
O19 C53 1.46(3) .
O19 C71 1.46(3) .
O20 C60 1.36(3) .
O20 C67 1.40(4) .
O21 C56 1.38(4) .
O21 C41 1.41(3) .
O22 C61 1.44(3) .
O22 C611 1.45(3) .
O22 C69 1.47(4) .
O23 C63 1.37(4) .
O23 C59 1.48(3) .
O24 C72 1.40(4) .
O24 C70 1.42(4) .
N1 C16 1.45(3) .
N1 C12 1.47(2) .
N1 C7 1.50(2) .
N2 C17 1.44(3) .
N2 C25 1.48(2) .
N2 C22 1.48(3) .
N3 C19 1.48(3) .
N3 C33 1.49(3) .
N3 C42 1.49(3) .
N4 C35 1.41(3) .
N4 C24 1.50(3) .
N4 C45 1.51(3) .
N5 C54 1.42(4) .
N5 C23 1.48(3) .
N5 C30 1.52(3) .
N6 C58 1.46(3) .
N6 C65 1.49(4) .
N6 C64 1.53(4) .
N7 C37 1.43(3) .
N7 C31 1.44(3) .
N7 C40 1.52(3) .
N8 C68 1.44(4) .
N8 C51 1.48(4) .
N8 C66 1.51(4) .
C1 C2 1.49(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C17 1.56(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C19 1.48(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C25 1.48(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C10 1.53(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C13 1.51(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C11 1.38(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C12 1.45(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 1.49(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C22 1.50(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 1.44(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(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C32 1.55(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 1.46(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C50 1.45(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C33 1.49(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 1.47(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C43 1.58(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C53 1.54(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 1.53(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C60 1.43(4) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C52 1.48(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C55 1.54(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 1.58(4) .
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 1.43(4) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C59 1.50(4) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C67 1.54(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 1.58(3) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C611 C66 1.58(4) .
C611 H61C 0.9900 .
C611 H61D 0.9900 .
C62 C72 1.58(4) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C65 1.53(4) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C71 1.56(4) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 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 1.50(3) .
CE7 CE7 1.50(5) 3_656
CE7 HE7A 0.9900 .
CE7 HE7B 0.9900 .
N1E C1E 1.41(5) .
N2E C2E 1.41(5) .
C1E C2E 1.55(5) .
C1E H1EA 0.9900 .
C1E H1EB 0.9900 .
C2E H2EA 0.9900 .
C2E H2EB 0.9900 .
