#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:09:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178887 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/16/4111660.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_4111660
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         'Bi2 Fe (C F3 C O C H C O C F3)8'
_chemical_formula_sum            'C40 H8 Bi2 F48 Fe O16'
_chemical_formula_weight         2130.27
_chemical_name_systematic
; 
 di(bis(1,1,1,5,5,5-hexafluoroacetylacetonato)-(mu2-1,1,1,5,5,5-hexafluoro-
 acetylacetonato)-bismuth(iii))-bis(1,1,1,5,5,5-hexafluoroacetylacetonato)-
 iron(ii) 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.8440(10)
_cell_angle_beta                 93.5510(10)
_cell_angle_gamma                111.0200(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7717(5)
_cell_length_b                   11.7532(7)
_cell_length_c                   16.9340(10)
_cell_measurement_reflns_used    5208
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.58
_cell_volume                     1521.96(16)
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13403
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.95
_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    6.212
_exptl_absorpt_correction_T_max  0.6703
_exptl_absorpt_correction_T_min  0.3554
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       na
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6857
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0613P)²+2.4548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                6309
_reflns_number_total             6857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051265msi20050226_020615.cif
_cod_data_source_block           Bi2Fe(hfac)8_(2)
_cod_original_cell_volume        1521.96(15)
_cod_database_code               4111660
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 -0.05803(2) 0.627911(17) 0.707730(11) 0.03495(8) Uani 1 1 d . B .
FE1 Fe 0.0000 0.5000 0.5000 0.03012(19) Uani 1 2 d S . .
O1 O 0.0723(4) 0.3512(3) 0.4608(2) 0.0357(7) Uani 1 1 d . A .
O2 O 0.1832(4) 0.6098(3) 0.4557(2) 0.0343(7) Uani 1 1 d . . .
O3 O -0.0366(5) 0.4293(4) 0.7213(2) 0.0433(8) Uani 1 1 d . B .
O4 O 0.1495(4) 0.5756(4) 0.6316(2) 0.0357(7) Uani 1 1 d . B .
O5 O 0.1426(5) 0.8211(4) 0.7039(3) 0.0451(9) Uani 1 1 d . . .
O6 O -0.1207(5) 0.7983(4) 0.7877(3) 0.0476(9) Uani 1 1 d . . .
O7 O -0.2194(5) 0.5573(4) 0.8020(3) 0.0456(9) Uani 1 1 d . . .
O8 O 0.1326(5) 0.6955(4) 0.8175(3) 0.0500(10) Uani 1 1 d . . .
C1 C 0.1054(9) 0.1567(6) 0.4440(5) 0.0538(15) Uani 1 1 d D A 1
F1 F 0.2131(16) 0.1772(15) 0.5132(6) 0.048(3) Uiso 0.40 1 d PD A 1
F2 F -0.0005(14) 0.0280(8) 0.4165(10) 0.039(3) Uiso 0.40 1 d PD A 1
F3 F 0.1823(17) 0.1782(12) 0.3815(8) 0.032(2) Uiso 0.40 1 d PD A 1
F1X F 0.2545(18) 0.2116(16) 0.5005(10) 0.071(5) Uiso 0.30 1 d PD A 2
F2X F 0.049(2) 0.0412(12) 0.4424(10) 0.059(4) Uiso 0.30 1 d PD A 2
F3X F 0.142(2) 0.1521(15) 0.3664(8) 0.051(5) Uiso 0.30 1 d PD A 2
F1Y F 0.177(2) 0.1357(19) 0.5052(10) 0.067(6) Uiso 0.30 1 d PD A 3
F2Y F -0.003(2) 0.0309(14) 0.3967(12) 0.071(7) Uiso 0.30 1 d PD A 3
F3Y F 0.2239(17) 0.2025(14) 0.4052(10) 0.054(4) Uiso 0.30 1 d PD A 3
C2 C 0.0118(7) 0.2447(5) 0.4736(3) 0.0375(10) Uani 1 1 d . . .
C3 C 0.1230(7) 0.7983(5) 0.4889(4) 0.0406(11) Uani 1 1 d . . .
H3 H 0.1562 0.8822 0.4846 0.049 Uiso 1 1 calc R . .
C4 C 0.2107(6) 0.7229(5) 0.4574(3) 0.0361(10) Uani 1 1 d . . .
C5 C 0.3627(7) 0.7844(6) 0.4207(4) 0.0501(14) Uani 1 1 d . . .
F4 F 0.4925(5) 0.8607(4) 0.4834(3) 0.0733(12) Uani 1 1 d . . .
F5 F 0.3376(5) 0.8572(4) 0.3793(3) 0.0742(12) Uani 1 1 d . . .
F6 F 0.4030(5) 0.6939(4) 0.3685(3) 0.0688(12) Uani 1 1 d . . .
C6 C 0.0697(10) 0.3022(7) 0.7709(5) 0.0629(17) Uani 1 1 d D B 1
F7 F -0.003(2) 0.3255(14) 0.8395(8) 0.076(3) Uiso 0.40 1 d PD B 1
F8 F 0.2167(12) 0.3046(13) 0.8019(10) 0.062(3) Uiso 0.40 1 d PD B 1
F9 F -0.0178(18) 0.1869(9) 0.7181(7) 0.063(3) Uiso 0.40 1 d PD B 1
F7X F -0.0699(19) 0.2722(19) 0.8059(13) 0.074(4) Uiso 0.30 1 d PD B 2
F8X F 0.1960(19) 0.3353(17) 0.8307(11) 0.066(4) Uiso 0.30 1 d PD B 2
F9X F 0.058(3) 0.1995(15) 0.7091(9) 0.079(5) Uiso 0.30 1 d PD B 2
F7Y F 0.114(3) 0.361(2) 0.8529(10) 0.108(6) Uiso 0.30 1 d PD B 3
F8Y F 0.185(2) 0.251(2) 0.7492(16) 0.101(6) Uiso 0.30 1 d PD B 3
F9Y F -0.0727(18) 0.2059(16) 0.7466(13) 0.082(5) Uiso 0.30 1 d PD B 3
C7 C 0.0881(9) 0.4071(6) 0.7309(4) 0.0542(15) Uani 1 1 d . . .
C8 C 0.2417(9) 0.4631(6) 0.7062(4) 0.0533(14) Uani 1 1 d . B .
H8 H 0.3336 0.4447 0.7220 0.064 Uiso 1 1 calc R . .
C9 C 0.2596(7) 0.5426(6) 0.6604(4) 0.0473(13) Uani 1 1 d . . .
C10 C 0.4286(8) 0.5971(7) 0.6374(4) 0.0554(15) Uani 1 1 d D B 1
F10 F 0.4903(15) 0.7322(8) 0.6709(10) 0.060(3) Uiso 0.40 1 d PD B 1
F11 F 0.5391(14) 0.5638(14) 0.6704(8) 0.049(3) Uiso 0.40 1 d PD B 1
F12 F 0.4187(12) 0.5623(14) 0.5522(5) 0.047(2) Uiso 0.40 1 d PD B 1
F10X F 0.512(2) 0.7233(13) 0.7007(10) 0.070(5) Uiso 0.30 1 d PD B 2
F11X F 0.5348(19) 0.5423(15) 0.6441(11) 0.059(5) Uiso 0.30 1 d PD B 2
F12X F 0.4328(15) 0.6186(15) 0.5644(7) 0.049(3) Uiso 0.30 1 d PD B 2
F10Y F 0.457(3) 0.7138(16) 0.6244(15) 0.095(6) Uiso 0.30 1 d PD B 3
F11Y F 0.5699(17) 0.6176(17) 0.6781(10) 0.068(4) Uiso 0.30 1 d PD B 3
F12Y F 0.404(2) 0.5078(18) 0.5567(9) 0.084(5) Uiso 0.30 1 d PD B 3
C11 C 0.3649(9) 1.0249(7) 0.7448(6) 0.074(2) Uani 1 1 d D C 1
F13 F 0.476(2) 0.9753(19) 0.7343(13) 0.108(5) Uiso 0.40 1 d PD C 1
F14 F 0.427(2) 1.1356(12) 0.8096(8) 0.080(4) Uiso 0.40 1 d PD C 1
F15 F 0.3268(18) 1.0590(19) 0.6817(11) 0.068(3) Uiso 0.40 1 d PD C 1
F13X F 0.530(2) 1.054(3) 0.7631(17) 0.120(8) Uiso 0.30 1 d PD C 2
F14X F 0.359(5) 1.133(3) 0.796(2) 0.179(18) Uiso 0.30 1 d PD C 2
F15X F 0.345(3) 1.024(2) 0.6662(10) 0.093(8) Uiso 0.30 1 d PD C 2
F13Y F 0.447(2) 0.9647(16) 0.6933(12) 0.081(5) Uiso 0.30 1 d PD D 3
F14Y F 0.479(2) 1.096(2) 0.8126(10) 0.089(5) Uiso 0.30 1 d PD D 3
F15Y F 0.327(4) 1.099(3) 0.712(2) 0.132(12) Uiso 0.30 1 d PD D 3
C15 C -0.1380(11) 0.9799(8) 0.8872(6) 0.082(3) Uani 1 1 d D C 1
F16 F 0.0154(16) 1.0532(15) 0.8904(10) 0.096(4) Uiso 0.40 1 d PD C 1
F17 F -0.1640(18) 1.0002(16) 0.9657(7) 0.088(4) Uiso 0.40 1 d PD C 1
F18 F -0.254(2) 0.9899(17) 0.8394(9) 0.058(3) Uiso 0.40 1 d PD C 1
F16X F -0.0462(18) 1.1123(11) 0.9163(11) 0.063(4) Uiso 0.30 1 d PD C 2
F17X F -0.159(3) 0.9326(19) 0.9473(11) 0.078(5) Uiso 0.30 1 d PD C 2
F18X F -0.2930(16) 0.9550(17) 0.8492(10) 0.061(5) Uiso 0.30 1 d PD C 2
F16Y F -0.031(2) 1.0975(16) 0.9431(13) 0.098(7) Uiso 0.30 1 d PD E 3
F17Y F -0.230(3) 0.913(2) 0.9268(14) 0.103(7) Uiso 0.30 1 d PD E 3
F18Y F -0.221(3) 1.004(3) 0.8288(16) 0.115(14) Uiso 0.30 1 d PD E 3
C16 C -0.3071(11) 0.5300(9) 0.9247(5) 0.074(2) Uani 1 1 d D C 1
F19 F -0.4569(12) 0.4500(14) 0.8808(7) 0.061(3) Uiso 0.40 1 d PD C 1
F20 F -0.316(2) 0.6361(15) 0.9870(9) 0.088(5) Uiso 0.40 1 d PD C 1
F21 F -0.258(2) 0.4807(16) 0.9784(10) 0.103(4) Uiso 0.40 1 d PD C 1
F19X F -0.4603(18) 0.503(2) 0.8885(11) 0.082(5) Uiso 0.30 1 d PD C 2
F20X F -0.285(3) 0.584(2) 1.0066(9) 0.108(7) Uiso 0.30 1 d PD C 2
F21X F -0.304(3) 0.4114(19) 0.9184(17) 0.122(7) Uiso 0.30 1 d PD C 2
F19Y F -0.416(2) 0.4093(14) 0.8804(10) 0.076(4) Uiso 0.30 1 d PD F 3
F20Y F -0.353(2) 0.5896(19) 0.9898(10) 0.074(5) Uiso 0.30 1 d PD F 3
F21Y F -0.179(2) 0.503(2) 0.9527(14) 0.107(6) Uiso 0.30 1 d PD F 3
C20 C 0.3148(10) 0.7622(8) 0.9421(5) 0.068(2) Uani 1 1 d D C 1
F22 F 0.367(2) 0.8865(11) 0.9501(10) 0.086(4) Uiso 0.40 1 d PD C 1
F23 F 0.302(2) 0.7615(17) 1.0212(7) 0.082(4) Uiso 0.40 1 d PD C 1
F24 F 0.4138(19) 0.7113(17) 0.9124(9) 0.083(4) Uiso 0.40 1 d PD C 1
F22X F 0.417(2) 0.8652(15) 0.9242(12) 0.082(5) Uiso 0.30 1 d PD C 2
F23X F 0.313(3) 0.805(2) 1.0213(9) 0.087(6) Uiso 0.30 1 d PD C 2
F24X F 0.3717(17) 0.6703(12) 0.9219(8) 0.036(2) Uiso 0.30 1 d PD C 2
F22Y F 0.447(2) 0.8713(17) 0.9859(14) 0.107(6) Uiso 0.30 1 d PD G 3
F23Y F 0.202(2) 0.7431(18) 0.9890(11) 0.085(5) Uiso 0.30 1 d PD G 3
F24Y F 0.357(5) 0.663(3) 0.929(3) 0.19(2) Uiso 0.30 1 d PD G 3
C12 C 0.1927(13) 0.9379(10) 0.7541(7) 0.049(2) Uiso 0.60 1 d PD C 1
C13 C 0.1174(12) 0.9892(10) 0.8163(7) 0.049(2) Uiso 0.60 1 d PD C 1
H13 H 0.1748 1.0762 0.8544 0.059 Uiso 0.60 1 calc PR C 1
C14 C -0.0403(12) 0.9164(10) 0.8243(6) 0.048(2) Uiso 0.60 1 d PD C 1
C17V C -0.2401(18) 0.6155(12) 0.8701(9) 0.044(3) Uiso 0.40 1 d PD C 2
C18V C -0.212(2) 0.7466(14) 0.9009(11) 0.057(4) Uiso 0.40 1 d PD C 2
H18V H -0.2335 0.7821 0.9554 0.068 Uiso 0.40 1 calc PR C 2
C14V C -0.1552(19) 0.8274(13) 0.8550(10) 0.049(3) Uiso 0.40 1 d PD C 2
C17 C -0.1693(12) 0.5788(10) 0.8772(6) 0.047(2) Uiso 0.60 1 d PD C 1
C18 C 0.0003(13) 0.6430(10) 0.9234(7) 0.053(2) Uiso 0.60 1 d PD C 1
H18 H 0.0201 0.6479 0.9803 0.063 Uiso 0.60 1 calc PR C 1
C19 C 0.1319(11) 0.6962(9) 0.8904(6) 0.044(2) Uiso 0.60 1 d PD C 1
C12V C 0.271(3) 0.8994(19) 0.7625(13) 0.077(6) Uiso 0.40 1 d PD C 2
C13V C 0.325(3) 0.8868(18) 0.8408(12) 0.073(5) Uiso 0.40 1 d PD C 2
H13V H 0.4170 0.9572 0.8808 0.088 Uiso 0.40 1 calc PR C 2
C19V C 0.248(2) 0.7765(18) 0.8591(11) 0.070(5) Uiso 0.40 1 d PD C 2
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Bi1 O6 83.14(16) . . y
O8 Bi1 O7 79.43(16) . . y
O6 Bi1 O7 72.09(15) . . y
O8 Bi1 O5 75.22(16) . . y
O6 Bi1 O5 72.59(15) . . y
O7 Bi1 O5 138.41(15) . . y
O8 Bi1 O4 83.47(14) . . y
O6 Bi1 O4 143.69(14) . . y
O7 Bi1 O4 137.44(13) . . y
O5 Bi1 O4 71.39(13) . . y
O8 Bi1 O3 74.14(15) . . y
O6 Bi1 O3 137.49(14) . . y
O7 Bi1 O3 68.76(14) . . y
O5 Bi1 O3 131.96(14) . . y
O4 Bi1 O3 69.15(13) . . y
O1 FE1 O1 180.000(1) 2_566 . y
O1 FE1 O2 89.00(14) 2_566 . y
O1 FE1 O2 91.00(14) . . y
O1 FE1 O2 91.00(14) 2_566 2_566 y
O1 FE1 O2 89.00(14) . 2_566 y
O2 FE1 O2 180.0(2) . 2_566 y
O1 FE1 O4 93.03(14) 2_566 2_566 y
O1 FE1 O4 86.97(14) . 2_566 y
O2 FE1 O4 85.26(14) . 2_566 y
O2 FE1 O4 94.74(14) 2_566 2_566 y
O1 FE1 O4 86.97(14) 2_566 . y
O1 FE1 O4 93.03(14) . . y
O2 FE1 O4 94.74(14) . . y
O2 FE1 O4 85.26(14) 2_566 . y
O4 FE1 O4 180.000(1) 2_566 . y
C2 O1 FE1 125.9(3) . . ?
C4 O2 FE1 126.6(3) . . ?
C7 O3 Bi1 128.7(4) . . ?
C9 O4 FE1 129.6(3) . . ?
C9 O4 Bi1 125.0(4) . . ?
FE1 O4 Bi1 97.30(12) . . ?
C12 O5 C12V 44.9(10) . . ?
C12 O5 Bi1 131.2(5) . . ?
C12V O5 Bi1 125.1(8) . . ?
C14V O6 C14 72.2(9) . . ?
C14V O6 Bi1 134.2(7) . . ?
C14 O6 Bi1 134.5(5) . . ?
C17V O7 C17 42.9(8) . . ?
C17V O7 Bi1 132.1(7) . . ?
C17 O7 Bi1 126.6(5) . . ?
C19V O8 C19 71.7(11) . . ?
C19V O8 Bi1 146.3(9) . . ?
C19 O8 Bi1 134.4(5) . . ?
F3 C1 F1 112.3(10) . . ?
F3 C1 F2 108.0(10) . . ?
F1 C1 F2 106.3(10) . . ?
F3 C1 C2 112.5(6) . . ?
F1 C1 C2 106.7(7) . . ?
F2 C1 C2 111.0(7) . . ?
O1 C2 C3 128.3(5) . 2_566 ?
O1 C2 C1 113.5(5) . . ?
C3 C2 C1 118.2(5) 2_566 . ?
C4 C3 C2 122.0(5) . 2_566 ?
O2 C4 C3 128.0(5) . . ?
O2 C4 C5 115.1(5) . . ?
C3 C4 C5 116.9(5) . . ?
F5 C5 F4 107.5(5) . . ?
F5 C5 F6 108.3(6) . . ?
F4 C5 F6 107.9(5) . . ?
F5 C5 C4 112.3(5) . . ?
F4 C5 C4 109.2(5) . . ?
F6 C5 C4 111.4(5) . . ?
F9 C6 F8 108.2(10) . . ?
F9 C6 F7 109.3(11) . . ?
F8 C6 F7 104.2(10) . . ?
F9 C6 C7 111.8(8) . . ?
F8 C6 C7 113.5(8) . . ?
F7 C6 C7 109.7(8) . . ?
O3 C7 C8 127.1(6) . . ?
O3 C7 C6 114.8(6) . . ?
C8 C7 C6 118.0(6) . . ?
C9 C8 C7 121.3(6) . . ?
O4 C9 C8 128.2(6) . . ?
O4 C9 C10 114.7(5) . . ?
C8 C9 C10 117.1(6) . . ?
F11 C10 F12 109.9(9) . . ?
F11 C10 F10 106.3(10) . . ?
F12 C10 F10 107.2(10) . . ?
F11 C10 C9 112.6(8) . . ?
F12 C10 C9 112.0(7) . . ?
F10 C10 C9 108.6(7) . . ?
F13 C11 F15 113.7(15) . . ?
F13 C11 F14 109.1(14) . . ?
F15 C11 F14 103.5(13) . . ?
F13 C11 C12 117.3(11) . . ?
F15 C11 C12 102.2(9) . . ?
F14 C11 C12 110.0(11) . . ?
F16 C15 F18 116.7(14) . . ?
F16 C15 F17 108.2(11) . . ?
F18 C15 F17 111.3(12) . . ?
F16 C15 C14 63.2(9) . . ?
F18 C15 C14 106.0(10) . . ?
F17 C15 C14 140.8(10) . . ?
C15 F16 C14 67.5(8) . . ?
F19 C16 F21 109.9(12) . . ?
F19 C16 F20 109.9(12) . . ?
F21 C16 F20 95.8(11) . . ?
F19 C16 C17 118.6(8) . . ?
F21 C16 C17 110.8(11) . . ?
F20 C16 C17 109.4(10) . . ?
F24 C20 F22 112.5(14) . . ?
F24 C20 F23 111.0(11) . . ?
F22 C20 F23 104.9(11) . . ?
F24 C20 C19 116.1(9) . . ?
F22 C20 C19 105.6(9) . . ?
F23 C20 C19 106.0(10) . . ?
O5 C12 C13 127.8(9) . . ?
O5 C12 C11 112.7(8) . . ?
C13 C12 C11 119.4(9) . . ?
C12 C13 C14 121.2(10) . . ?
O6 C14 C13 126.7(9) . . ?
O6 C14 F16 159.6(10) . . ?
C13 C14 F16 72.6(8) . . ?
O6 C14 C15 111.7(8) . . ?
C13 C14 C15 121.6(9) . . ?
F16 C14 C15 49.3(6) . . ?
O7 C17V C18V 126.0(12) . . ?
C14V C18V C17V 122.4(14) . . ?
O6 C14V C18V 126.6(13) . . ?
O6 C14V F17X 154.7(12) . . ?
C18V C14V F17X 78.1(11) . . ?
O7 C17 C18 127.7(9) . . ?
O7 C17 C16 114.4(8) . . ?
C18 C17 C16 117.9(9) . . ?
C19 C18 C17 123.8(10) . . ?
O8 C19 C18 127.8(9) . . ?
O8 C19 C20 109.8(7) . . ?
C18 C19 C20 122.2(9) . . ?
O5 C12V C13V 128.7(15) . . ?
C19V C13V C12V 122.0(17) . . ?
O8 C19V C13V 121.8(15) . . ?
O8 C19V F22X 166.4(16) . . ?
C13V C19V F22X 70.7(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O8 2.154(4) . y
Bi1 O6 2.316(4) . y
Bi1 O7 2.344(4) . y
Bi1 O5 2.344(4) . y
Bi1 O4 2.441(3) . y
Bi1 O3 2.486(4) . y
FE1 O1 2.009(3) 2_566 y
FE1 O1 2.009(3) . y
FE1 O2 2.016(3) . y
FE1 O2 2.016(3) 2_566 y
FE1 O4 2.251(3) 2_566 y
FE1 O4 2.251(3) . y
O1 C2 1.264(6) . ?
O2 C4 1.253(6) . ?
O3 C7 1.224(8) . ?
O4 C9 1.283(7) . ?
O5 C12 1.267(11) . ?
O5 C12V 1.29(2) . ?
O6 C14V 1.177(15) . ?
O6 C14 1.235(11) . ?
O7 C17V 1.208(15) . ?
O7 C17 1.238(11) . ?
O8 C19V 1.111(19) . ?
O8 C19 1.232(10) . ?
C1 F3 1.329(10) . ?
C1 F1 1.361(11) . ?
C1 F2 1.369(10) . ?
C1 C2 1.530(7) . ?
C2 C3 1.385(8) 2_566 ?
C3 C4 1.382(8) . ?
C3 C2 1.385(8) 2_566 ?
C4 C5 1.541(8) . ?
C5 F5 1.325(7) . ?
C5 F4 1.327(8) . ?
C5 F6 1.331(7) . ?
C6 F9 1.286(11) . ?
C6 F8 1.349(11) . ?
C6 F7 1.362(13) . ?
C6 C7 1.546(9) . ?
C7 C8 1.423(10) . ?
C8 C9 1.361(9) . ?
C9 C10 1.517(9) . ?
C10 F11 1.321(10) . ?
C10 F12 1.361(10) . ?
C10 F10 1.389(11) . ?
C11 F13 1.296(14) . ?
C11 F15 1.314(12) . ?
C11 F14 1.317(13) . ?
C11 C12 1.540(12) . ?
C15 F16 1.299(14) . ?
C15 F18 1.318(12) . ?
C15 F17 1.326(13) . ?
C15 C14 1.583(11) . ?
F16 C14 1.530(19) . ?
F17X C14V 1.68(2) . ?
C16 F19 1.314(12) . ?
C16 F21 1.343(14) . ?
C16 F20 1.395(14) . ?
C16 C17 1.530(12) . ?
C20 F24 1.269(12) . ?
C20 F22 1.324(13) . ?
C20 F23 1.354(13) . ?
C20 C19 1.568(11) . ?
F22X C19V 1.58(3) . ?
C12 C13 1.375(13) . ?
C13 C14 1.382(13) . ?
C17V C18V 1.388(17) . ?
C18V C14V 1.384(17) . ?
C17 C18 1.443(14) . ?
C18 C19 1.346(13) . ?
C12V C13V 1.45(2) . ?
C13V C19V 1.370(19) . ?
