#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:09:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178887 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/16/4111665.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_4111665
loop_
_publ_author_name
'Evgeny V. Dikarev'
'Haitao Zhang'
'Bo Li'
_publ_section_title
;
 Heterometallic Bismuth-Transition Metal Homoleptic β-Diketonates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6156
_journal_page_last               6157
_journal_paper_doi               10.1021/ja051265m
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'Bi (C F3 C O C H C O C F3)3'
_chemical_formula_sum            'C15 H3 Bi F18 O6'
_chemical_formula_weight         830.15
_chemical_name_systematic
; 
 tris(1,1,1,5,5,5-hexafluoroacetylacetonato)-bismuth(iii) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.7010(10)
_cell_angle_beta                 93.3530(10)
_cell_angle_gamma                97.6440(10)
_cell_formula_units_Z            4
_cell_length_a                   8.5897(5)
_cell_length_b                   12.6092(8)
_cell_length_c                   21.8838(14)
_cell_measurement_reflns_used    7732
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.40
_cell_volume                     2261.7(2)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide ω exposures'
_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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19807
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    7.976
_exptl_absorpt_correction_T_max  0.3278
_exptl_absorpt_correction_T_min  0.2309
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            'lemon yellow'
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       na
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         10178
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+5.4479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                9199
_reflns_number_total             10178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051265msi20050226_020716.cif
_cod_data_source_block           Bi(hfac)3_(7)
_cod_database_code               4111665
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 1.043681(17) 0.403133(13) 0.062189(7) 0.02617(5) Uani 1 1 d . . .
O1 O 0.8895(4) 0.2249(3) 0.04015(17) 0.0415(8) Uani 1 1 d . A .
O2 O 1.1763(4) 0.3034(3) 0.11876(16) 0.0364(7) Uani 1 1 d . A .
O3 O 1.2524(4) 0.5237(3) 0.13046(15) 0.0356(7) Uani 1 1 d . B .
O4 O 0.9925(3) 0.5907(2) 0.06892(14) 0.0292(6) Uani 1 1 d . B .
O5 O 0.7749(3) 0.4011(3) 0.02101(14) 0.0300(6) Uani 1 1 d . C .
O6 O 0.9268(4) 0.4352(3) 0.14819(14) 0.0328(7) Uani 1 1 d . C .
C1 C 0.7474(7) 0.0545(5) 0.0441(3) 0.0568(16) Uani 1 1 d D A 1
F1 F 0.7609(15) 0.0008(11) -0.0155(4) 0.050(2) Uiso 0.34 1 d PD A 1
F2 F 0.6126(10) 0.0936(7) 0.0450(6) 0.036(2) Uiso 0.34 1 d PD A 1
F3 F 0.7402(13) -0.0207(8) 0.0799(5) 0.028(2) Uiso 0.34 1 d PD A 1
F1X F 0.8052(18) -0.0284(12) -0.0001(7) 0.082(4) Uiso 0.33 1 d PD A 2
F2X F 0.6322(17) 0.0814(12) 0.0142(8) 0.085(4) Uiso 0.33 1 d PD A 2
F3X F 0.703(2) -0.0015(13) 0.0852(6) 0.078(6) Uiso 0.33 1 d PD A 2
F1Y F 0.7147(17) 0.0400(12) -0.0201(5) 0.071(3) Uiso 0.33 1 d PD A 3
F2Y F 0.6179(13) 0.0918(10) 0.0707(6) 0.059(3) Uiso 0.33 1 d PD A 3
F3Y F 0.7670(16) -0.0393(10) 0.0515(8) 0.077(4) Uiso 0.33 1 d PD A 3
C2 C 0.8879(6) 0.1488(4) 0.0678(3) 0.0406(11) Uani 1 1 d . . .
C3 C 0.9942(7) 0.1409(5) 0.1155(3) 0.0472(13) Uani 1 1 d . A .
H3 H 0.986(6) 0.087(5) 0.129(3) 0.039(15) Uiso 1 1 d . . .
C4 C 1.1304(6) 0.2172(4) 0.1359(2) 0.0393(11) Uani 1 1 d . . .
C5 C 1.2506(8) 0.1967(5) 0.1857(3) 0.0597(17) Uani 1 1 d D A 1
F4 F 1.2690(19) 0.2840(9) 0.2370(5) 0.041(3) Uiso 0.34 1 d PD A 1
F5 F 1.2087(12) 0.1018(8) 0.2007(6) 0.0300(18) Uiso 0.34 1 d PD A 1
F6 F 1.3932(10) 0.1905(11) 0.1571(5) 0.032(2) Uiso 0.34 1 d PD A 1
F4X F 1.220(3) 0.2548(16) 0.2427(7) 0.111(8) Uiso 0.33 1 d PD A 2
F5X F 1.2413(14) 0.0837(8) 0.1804(6) 0.055(3) Uiso 0.33 1 d PD A 2
F6X F 1.3948(12) 0.2202(11) 0.1794(7) 0.062(4) Uiso 0.33 1 d PD A 2
F4Y F 1.314(2) 0.2868(11) 0.2283(7) 0.079(6) Uiso 0.33 1 d PD A 3
F5Y F 1.1808(15) 0.1291(11) 0.2189(6) 0.063(4) Uiso 0.33 1 d PD A 3
F6Y F 1.372(2) 0.1603(17) 0.1575(10) 0.109(9) Uiso 0.33 1 d PD A 3
C6 C 1.4184(7) 0.6592(6) 0.2061(3) 0.0575(15) Uani 1 1 d D B 1
F7 F 1.5466(9) 0.6412(9) 0.1732(4) 0.0309(18) Uiso 0.34 1 d PD B 1
F8 F 1.4428(15) 0.7605(8) 0.2422(5) 0.056(3) Uiso 0.34 1 d PD B 1
F9 F 1.4231(14) 0.5878(8) 0.2450(5) 0.040(3) Uiso 0.34 1 d PD B 1
F7X F 1.536(2) 0.6138(16) 0.1878(10) 0.115(7) Uiso 0.33 1 d PD B 2
F8X F 1.4899(15) 0.7660(10) 0.1918(6) 0.076(3) Uiso 0.33 1 d PD B 2
F9X F 1.399(2) 0.7151(16) 0.2629(7) 0.106(7) Uiso 0.33 1 d PD B 2
F7Y F 1.5340(12) 0.6948(11) 0.1815(5) 0.052(2) Uiso 0.33 1 d PD B 3
F8Y F 1.3920(11) 0.7473(8) 0.2587(4) 0.0271(17) Uiso 0.33 1 d PD B 3
F9Y F 1.4542(14) 0.5792(8) 0.2344(5) 0.040(3) Uiso 0.33 1 d PD B 3
C7 C 1.2666(6) 0.6229(4) 0.1609(2) 0.0382(10) Uani 1 1 d . . .
C8 C 1.1665(6) 0.7002(5) 0.1582(2) 0.0412(11) Uani 1 1 d . B .
H8 H 1.183(6) 0.770(5) 0.189(3) 0.041(14) Uiso 1 1 d . . .
C9 C 1.0403(5) 0.6786(4) 0.1130(2) 0.0328(9) Uani 1 1 d . . .
C10 C 0.9396(6) 0.7706(4) 0.1146(3) 0.0436(12) Uani 1 1 d . B .
F10 F 1.0110(5) 0.8699(3) 0.1436(2) 0.0903(15) Uani 1 1 d . . .
F11 F 0.8118(6) 0.7514(4) 0.1425(3) 0.110(2) Uani 1 1 d . . .
F12 F 0.8872(5) 0.7723(3) 0.05691(18) 0.0740(12) Uani 1 1 d . . .
C11 C 0.5020(5) 0.3384(4) 0.0050(2) 0.0369(10) Uani 1 1 d D C 1
F13 F 0.5198(8) 0.3315(8) -0.0545(3) 0.0183(13) Uiso 0.34 1 d PD C 1
F14 F 0.4373(11) 0.2377(6) 0.0100(5) 0.0259(19) Uiso 0.34 1 d PD C 1
F15 F 0.3962(9) 0.4095(7) 0.0254(4) 0.0183(16) Uiso 0.34 1 d PD C 1
F13X F 0.5253(12) 0.2846(11) -0.0529(4) 0.050(3) Uiso 0.33 1 d PD C 2
F14X F 0.4111(12) 0.2576(8) 0.0250(5) 0.040(3) Uiso 0.33 1 d PD C 2
F15X F 0.4103(14) 0.4148(9) 0.0077(7) 0.056(4) Uiso 0.33 1 d PD C 2
F13Y F 0.5067(12) 0.3856(10) -0.0468(5) 0.053(3) Uiso 0.33 1 d PD C 3
F14Y F 0.485(2) 0.2320(10) -0.0226(9) 0.099(5) Uiso 0.33 1 d PD C 3
F15Y F 0.3738(14) 0.3639(13) 0.0287(6) 0.071(4) Uiso 0.33 1 d PD C 3
C12 C 0.6571(5) 0.3793(4) 0.0482(2) 0.0299(9) Uani 1 1 d . . .
C13 C 0.6492(5) 0.3861(4) 0.1130(2) 0.0366(10) Uani 1 1 d . C .
H13 H 0.548(7) 0.375(5) 0.127(3) 0.045(15) Uiso 1 1 d . . .
C14 C 0.7792(5) 0.4157(4) 0.1566(2) 0.0319(9) Uani 1 1 d . . .
C15 C 0.7579(6) 0.4301(5) 0.2268(2) 0.0476(13) Uani 1 1 d . C .
F16 F 0.6118(4) 0.3971(5) 0.23665(16) 0.0880(16) Uani 1 1 d . . .
F17 F 0.8533(5) 0.3773(4) 0.25239(17) 0.0786(12) Uani 1 1 d . . .
F18 F 0.7931(4) 0.5352(3) 0.25817(15) 0.0643(10) Uani 1 1 d . . .
Bi2 Bi 0.329657(16) 0.901732(12) 0.522949(7) 0.02297(5) Uani 1 1 d . . .
O7 O 0.2341(3) 0.7538(3) 0.43318(15) 0.0327(7) Uani 1 1 d . . .
O8 O 0.5492(3) 0.8634(2) 0.46279(14) 0.0266(6) Uani 1 1 d . . .
O9 O 0.5825(3) 0.9818(2) 0.57967(14) 0.0292(6) Uani 1 1 d . D .
O10 O 0.2910(4) 0.9537(3) 0.63227(15) 0.0338(7) Uani 1 1 d . D .
O11 O 0.0740(3) 0.8190(2) 0.53727(15) 0.0295(6) Uani 1 1 d . . .
O12 O 0.3955(3) 0.7634(2) 0.55439(14) 0.0266(6) Uani 1 1 d . . .
C16 C 0.1874(6) 0.5849(4) 0.3555(3) 0.0412(11) Uani 1 1 d . . .
F19 F 0.2566(4) 0.4979(3) 0.33122(18) 0.0599(9) Uani 1 1 d . . .
F20 F 0.1227(4) 0.6168(3) 0.30812(17) 0.0650(10) Uani 1 1 d . . .
F21 F 0.0719(4) 0.5516(3) 0.38730(18) 0.0599(9) Uani 1 1 d . . .
C17 C 0.3022(5) 0.6821(3) 0.3986(2) 0.0293(9) Uani 1 1 d . . .
C18 C 0.4626(5) 0.6843(4) 0.3935(2) 0.0306(9) Uani 1 1 d . . .
H18 H 0.489(6) 0.630(5) 0.367(3) 0.040(14) Uiso 1 1 d . . .
C19 C 0.5714(5) 0.7775(3) 0.42245(19) 0.0245(8) Uani 1 1 d . . .
C20 C 0.7391(5) 0.7814(4) 0.4003(2) 0.0326(9) Uani 1 1 d . . .
F22 F 0.7349(4) 0.7852(3) 0.34025(15) 0.0585(9) Uani 1 1 d . . .
F23 F 0.8025(4) 0.6938(3) 0.40506(19) 0.0562(9) Uani 1 1 d . . .
F24 F 0.8337(3) 0.8715(2) 0.43449(15) 0.0419(7) Uani 1 1 d . . .
C21 C 0.8133(6) 1.0228(4) 0.6498(2) 0.0409(11) Uani 1 1 d D D 1
F25 F 0.8537(11) 1.1226(8) 0.6905(6) 0.028(2) Uiso 0.34 1 d PD D 1
F26 F 0.8772(13) 0.9485(11) 0.6733(7) 0.029(2) Uiso 0.34 1 d PD D 1
F27 F 0.8797(12) 1.0250(12) 0.5937(4) 0.023(2) Uiso 0.34 1 d PD D 1
F25X F 0.8531(15) 1.0928(11) 0.7068(5) 0.069(4) Uiso 0.33 1 d PD D 2
F26X F 0.8766(16) 0.9305(9) 0.6573(6) 0.051(5) Uiso 0.33 1 d PD D 2
F27X F 0.8820(15) 1.0547(11) 0.6059(6) 0.051(4) Uiso 0.33 1 d PD D 2
F25Y F 0.8461(16) 1.1358(9) 0.6754(7) 0.061(5) Uiso 0.33 1 d PD D 3
F26Y F 0.8740(16) 0.9806(12) 0.6930(6) 0.070(5) Uiso 0.33 1 d PD D 3
F27Y F 0.8909(17) 1.0036(12) 0.5991(6) 0.061(5) Uiso 0.33 1 d PD D 3
C22 C 0.6340(5) 0.9909(3) 0.6359(2) 0.0301(9) Uani 1 1 d . . .
C23 C 0.5468(6) 0.9775(4) 0.6861(2) 0.0373(10) Uani 1 1 d . D .
H23 H 0.607(8) 0.989(6) 0.722(3) 0.07(2) Uiso 1 1 d . . .
C24 C 0.3841(6) 0.9639(4) 0.6807(2) 0.0355(10) Uani 1 1 d . . .
C25 C 0.2987(7) 0.9601(6) 0.7400(3) 0.0553(15) Uani 1 1 d D D 1
F28 F 0.3971(10) 0.9718(11) 0.7916(4) 0.0352(19) Uiso 0.34 1 d PD D 1
F29 F 0.1989(15) 0.8606(8) 0.7271(5) 0.042(2) Uiso 0.34 1 d PD D 1
F30 F 0.2075(14) 1.0438(9) 0.7488(5) 0.038(2) Uiso 0.34 1 d PD D 1
F28X F 0.3788(14) 0.9182(12) 0.7811(6) 0.061(3) Uiso 0.33 1 d PD D 2
F29X F 0.1613(14) 0.8880(11) 0.7263(6) 0.060(4) Uiso 0.33 1 d PD D 2
F30X F 0.2555(19) 1.0519(10) 0.7664(8) 0.078(5) Uiso 0.33 1 d PD D 2
F28Y F 0.3969(13) 1.0218(12) 0.7939(5) 0.065(3) Uiso 0.33 1 d PD D 3
F29Y F 0.271(2) 0.8573(10) 0.7447(9) 0.097(5) Uiso 0.33 1 d PD D 3
F30Y F 0.1732(14) 1.0023(13) 0.7477(7) 0.074(4) Uiso 0.33 1 d PD D 3
C26 C -0.1310(5) 0.6976(4) 0.5630(3) 0.0374(11) Uani 1 1 d . . .
F31 F -0.1754(3) 0.5956(3) 0.52475(19) 0.0596(9) Uani 1 1 d . . .
F32 F -0.1548(3) 0.6939(3) 0.62127(17) 0.0539(8) Uani 1 1 d . . .
F33 F -0.2243(3) 0.7632(3) 0.54569(17) 0.0494(8) Uani 1 1 d . . .
C27 C 0.0445(5) 0.7372(4) 0.5581(2) 0.0280(8) Uani 1 1 d . . .
C28 C 0.1504(5) 0.6733(4) 0.5781(2) 0.0295(9) Uani 1 1 d . . .
H28 H 0.104(6) 0.619(4) 0.595(2) 0.036(13) Uiso 1 1 d . . .
C29 C 0.3095(5) 0.6914(3) 0.57554(19) 0.0239(8) Uani 1 1 d . . .
C30 C 0.4120(5) 0.6203(3) 0.6020(2) 0.0261(8) Uani 1 1 d . . .
F34 F 0.5015(3) 0.5731(3) 0.55900(15) 0.0439(7) Uani 1 1 d . . .
F35 F 0.5080(4) 0.6828(3) 0.65178(14) 0.0447(7) Uani 1 1 d . . .
F36 F 0.3275(3) 0.5402(2) 0.62097(15) 0.0416(7) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_publ_flag
O6 Bi1 O2 80.02(12) y
O6 Bi1 O3 81.60(11) y
O2 Bi1 O3 70.65(11) y
O6 Bi1 O1 84.10(13) y
O2 Bi1 O1 74.03(11) y
O3 Bi1 O1 143.63(11) y
O6 Bi1 O5 78.56(11) y
O2 Bi1 O5 137.35(11) y
O3 Bi1 O5 140.29(11) y
O1 Bi1 O5 67.43(11) y
O6 Bi1 O4 79.84(11) y
O2 Bi1 O4 140.98(11) y
O3 Bi1 O4 73.59(10) y
O1 Bi1 O4 135.95(11) y
O5 Bi1 O4 69.28(10) y
C2 O1 Bi1 131.7(3) ?
C4 O2 Bi1 131.6(3) ?
C7 O3 Bi1 132.4(3) ?
C9 O4 Bi1 128.3(3) ?
C12 O5 Bi1 124.2(3) ?
C14 O6 Bi1 130.3(3) ?
F2 C1 F1 107.6(9) ?
F2 C1 F3 108.1(9) ?
F1 C1 F3 108.1(9) ?
F2 C1 C2 111.2(6) ?
F1 C1 C2 109.5(7) ?
F3 C1 C2 112.1(6) ?
O1 C2 C3 128.1(5) ?
O1 C2 C1 113.9(4) ?
C3 C2 C1 118.0(5) ?
C2 C3 C4 121.6(5) ?
O2 C4 C3 129.2(5) ?
O2 C4 C5 112.5(4) ?
C3 C4 C5 118.3(5) ?
F5 C5 F4 111.6(10) ?
F5 C5 F6 108.1(9) ?
F4 C5 F6 110.1(10) ?
F5 C5 C4 112.9(6) ?
F4 C5 C4 108.1(7) ?
F6 C5 C4 105.8(6) ?
F8 C6 F7 108.7(9) ?
F8 C6 F9 108.0(8) ?
F7 C6 F9 102.2(8) ?
F8 C6 C7 117.4(7) ?
F7 C6 C7 110.3(6) ?
F9 C6 C7 109.1(7) ?
O3 C7 C8 129.0(4) ?
O3 C7 C6 112.1(5) ?
C8 C7 C6 119.0(5) ?
C9 C8 C7 122.3(5) ?
O4 C9 C8 128.9(5) ?
O4 C9 C10 113.7(4) ?
C8 C9 C10 117.4(4) ?
F10 C10 F11 107.8(5) ?
F10 C10 F12 107.5(5) ?
F11 C10 F12 104.7(5) ?
F10 C10 C9 114.5(4) ?
F11 C10 C9 110.0(5) ?
F12 C10 C9 111.8(4) ?
F13 C11 F14 108.5(7) ?
F13 C11 F15 109.4(7) ?
F14 C11 F15 106.7(7) ?
F13 C11 C12 113.1(5) ?
F14 C11 C12 110.2(5) ?
F15 C11 C12 108.8(5) ?
O5 C12 C13 128.0(4) ?
O5 C12 C11 115.2(4) ?
C13 C12 C11 116.8(4) ?
C14 C13 C12 123.2(4) ?
O6 C14 C13 129.8(4) ?
O6 C14 C15 110.7(4) ?
C13 C14 C15 119.5(4) ?
F17 C15 F18 106.4(5) ?
F17 C15 F16 109.3(5) ?
F18 C15 F16 106.7(5) ?
F17 C15 C14 111.2(5) ?
F18 C15 C14 110.3(4) ?
F16 C15 C14 112.6(4) ?
O12 Bi2 O7 79.34(11) y
O12 Bi2 O10 77.97(11) y
O7 Bi2 O10 137.59(11) y
O12 Bi2 O11 81.46(10) y
O7 Bi2 O11 70.55(11) y
O10 Bi2 O11 70.99(11) y
O12 Bi2 O8 79.45(10) y
O7 Bi2 O8 73.06(10) y
O10 Bi2 O8 135.61(10) y
O11 Bi2 O8 141.34(10) y
O12 Bi2 O9 78.92(10) y
O7 Bi2 O9 135.88(11) y
O10 Bi2 O9 72.94(11) y
O11 Bi2 O9 141.71(10) y
O8 Bi2 O9 65.49(10) y
C17 O7 Bi2 131.5(3) ?
C19 O8 Bi2 130.9(3) ?
C22 O9 Bi2 131.0(3) ?
C24 O10 Bi2 130.7(3) ?
C27 O11 Bi2 125.6(3) ?
C29 O12 Bi2 129.3(2) ?
F20 C16 F19 108.3(5) ?
F20 C16 F21 107.8(4) ?
F19 C16 F21 107.4(4) ?
F20 C16 C17 109.6(4) ?
F19 C16 C17 112.8(4) ?
F21 C16 C17 110.7(4) ?
O7 C17 C18 128.1(4) ?
O7 C17 C16 113.2(4) ?
C18 C17 C16 118.6(4) ?
C19 C18 C17 121.9(4) ?
O8 C19 C18 128.0(4) ?
O8 C19 C20 114.8(4) ?
C18 C19 C20 117.1(4) ?
F23 C20 F22 108.2(4) ?
F23 C20 F24 108.2(4) ?
F22 C20 F24 107.4(4) ?
F23 C20 C19 111.8(4) ?
F22 C20 C19 110.3(4) ?
F24 C20 C19 110.9(4) ?
F25 C21 F26 108.7(10) ?
F25 C21 F27 108.2(9) ?
F26 C21 F27 107.1(9) ?
F25 C21 C22 111.9(6) ?
F26 C21 C22 111.5(6) ?
F27 C21 C22 109.3(6) ?
O9 C22 C23 127.5(4) ?
O9 C22 C21 114.7(4) ?
C23 C22 C21 117.8(4) ?
C24 C23 C22 122.1(4) ?
O10 C24 C23 128.5(4) ?
O10 C24 C25 113.0(4) ?
C23 C24 C25 118.5(4) ?
F28 C25 F29 110.1(9) ?
F28 C25 F30 111.1(8) ?
F29 C25 F30 107.9(9) ?
F28 C25 C24 113.2(6) ?
F29 C25 C24 108.1(6) ?
F30 C25 C24 106.3(6) ?
F32 C26 F33 108.6(4) ?
F32 C26 F31 107.9(4) ?
F33 C26 F31 107.4(4) ?
F32 C26 C27 110.8(4) ?
F33 C26 C27 112.0(4) ?
F31 C26 C27 109.9(4) ?
O11 C27 C28 128.7(4) ?
O11 C27 C26 116.6(4) ?
C28 C27 C26 114.8(4) ?
C29 C28 C27 124.3(4) ?
O12 C29 C28 130.3(4) ?
O12 C29 C30 110.6(3) ?
C28 C29 C30 119.1(4) ?
F34 C30 F36 107.8(3) ?
F34 C30 F35 107.4(3) ?
F36 C30 F35 107.6(3) ?
F34 C30 C29 110.9(3) ?
F36 C30 C29 112.7(3) ?
F35 C30 C29 110.3(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 O6 2.158(3) y
Bi1 O2 2.328(3) y
Bi1 O3 2.359(3) y
Bi1 O1 2.370(3) y
Bi1 O5 2.423(3) y
Bi1 O4 2.433(3) y
O1 C2 1.258(6) ?
O2 C4 1.260(6) ?
O3 C7 1.245(6) ?
O4 C9 1.271(5) ?
O5 C12 1.239(5) ?
O6 C14 1.292(5) ?
C1 F2 1.317(9) ?
C1 F1 1.326(10) ?
C1 F3 1.373(9) ?
C1 C2 1.540(7) ?
C2 C3 1.377(7) ?
C3 C4 1.385(7) ?
C4 C5 1.550(7) ?
C5 F5 1.330(9) ?
C5 F4 1.342(11) ?
C5 F6 1.410(11) ?
C6 F8 1.303(11) ?
C6 F7 1.363(9) ?
C6 F9 1.390(11) ?
C6 C7 1.533(7) ?
C7 C8 1.392(7) ?
C8 C9 1.374(7) ?
C9 C10 1.531(7) ?
C10 F10 1.302(6) ?
C10 F11 1.312(7) ?
C10 F12 1.321(6) ?
C11 F13 1.303(8) ?
C11 F14 1.350(8) ?
C11 F15 1.375(8) ?
C11 C12 1.535(6) ?
C12 C13 1.405(6) ?
C13 C14 1.370(6) ?
C14 C15 1.526(6) ?
C15 F17 1.307(7) ?
C15 F18 1.315(7) ?
C15 F16 1.316(6) ?
Bi2 O12 2.159(3) y
Bi2 O7 2.357(3) y
Bi2 O10 2.370(3) y
Bi2 O11 2.376(3) y
Bi2 O8 2.394(3) y
Bi2 O9 2.396(3) y
O7 C17 1.256(5) ?
O8 C19 1.256(5) ?
O9 C22 1.255(5) ?
O10 C24 1.259(6) ?
O11 C27 1.232(5) ?
O12 C29 1.288(5) ?
C16 F20 1.322(6) ?
C16 F19 1.324(6) ?
C16 F21 1.328(6) ?
C16 C17 1.532(6) ?
C17 C18 1.385(6) ?
C18 C19 1.385(6) ?
C19 C20 1.546(6) ?
C20 F23 1.319(5) ?
C20 F22 1.325(6) ?
C20 F24 1.328(5) ?
C21 F25 1.332(9) ?
C21 F26 1.337(9) ?
C21 F27 1.389(9) ?
C21 C22 1.531(6) ?
C22 C23 1.397(7) ?
C23 C24 1.380(7) ?
C24 C25 1.537(7) ?
C25 F28 1.334(9) ?
C25 F29 1.377(10) ?
C25 F30 1.378(10) ?
C26 F32 1.315(6) ?
C26 F33 1.330(5) ?
C26 F31 1.336(6) ?
C26 C27 1.543(6) ?
C27 C28 1.413(6) ?
C28 C29 1.363(6) ?
C29 C30 1.526(5) ?
C30 F34 1.324(5) ?
C30 F36 1.331(5) ?
C30 F35 1.332(5) ?
