# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Evgeny Dikarev'
_publ_contact_author_email       DIKAREV@ALBANY.EDU

_publ_section_title              
;
Fluorinated Tetraolate: Prospective Ligand
for the Synthesis of Polymetallic Complexes
;
loop_
_publ_author_name
'Jen-Hsien Yang'
'Haitao Zhang'

# Attachment 'cif.cif'

data_Bi4(CF3CO2CH2CO2CF3)2(CF3COCHCOCF3)4(THF)5
_database_code_depnum_ccdc_archive 'CCDC 750351'
#TrackingRef 'cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
di(hexafluoropentanetetraolate)-tetra(hexafluoroacetylacetonate)
-penta(tetrahydrofuran)-tetrabismuth(III)
;
_chemical_name_common            
;
di(hexafluoropentanetetraolate)-
tetra(hexafluoroacetylacetonate) -penta(tetrahydrofuran)-
tetrabismuth(iii)
;
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
;
C30 H8 Bi4 F36 O16, 5(C4 H8 O)
;
_chemical_formula_sum            'C50 H48 Bi4 F36 O21'
_chemical_formula_weight         2504.80

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.824(3)
_cell_length_b                   31.843(6)
_cell_length_c                   16.016(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.491(3)
_cell_angle_gamma                90.00
_cell_volume                     7394(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6805
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_method    none
_exptl_crystal_F_000             4688
_exptl_absorpt_coefficient_mu    9.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2755
_exptl_absorpt_correction_T_max  0.4167
_exptl_absorpt_process_details   
;
SADABS (Bruker-AXS 2003)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'none (area detector data)'
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31147
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         28.32
_reflns_number_total             8673
_reflns_number_gt                6573
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       'SMART, SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+70.0063P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       noref
_refine_ls_number_reflns         8673
_refine_ls_number_parameters     478
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.36462(2) 0.069603(9) 0.18823(2) 0.04477(11) Uani 1 1 d . . .
Bi2 Bi 0.40647(2) 0.184419(9) 0.28416(2) 0.04504(11) Uani 1 1 d . . .
O1 O 0.1894(5) 0.0686(2) 0.1352(6) 0.0697(19) Uani 1 1 d . A .
O2 O 0.2772(4) 0.0519(2) 0.0231(5) 0.0616(17) Uani 1 1 d . A .
O4 O 0.4401(5) 0.1943(2) 0.4437(5) 0.073(2) Uani 1 1 d . F .
O5 O 0.3434(4) 0.13355(19) 0.1367(5) 0.0549(15) Uani 1 1 d . F .
O6 O 0.4438(4) 0.18291(17) 0.1486(5) 0.0553(16) Uani 1 1 d . . .
O7 O 0.4736(4) 0.06814(17) 0.1546(4) 0.0464(13) Uani 1 1 d . . .
O8 O 0.4267(4) 0.11915(16) 0.3317(4) 0.0436(13) Uani 1 1 d . F .
O9 O 0.3840(5) -0.0110(2) 0.1921(5) 0.0663(18) Uani 1 1 d . . .
O10 O 0.4880(10) 0.2561(5) 0.2782(10) 0.070(4) Uiso 0.50 1 d P . .
O11 O 0.2523(5) 0.1593(2) 0.2634(6) 0.0723(19) Uani 1 1 d . E .
C1 C 0.0264(9) 0.0639(5) 0.0572(11) 0.106(5) Uani 1 1 d D A 1
F1 F 0.0087(14) 0.1045(4) 0.0648(13) 0.083(6) Uiso 0.40 1 d PD A 1
F2 F 0.0327(16) 0.0439(9) 0.1320(15) 0.089(6) Uiso 0.40 1 d PD A 1
F3 F -0.0444(14) 0.0481(6) -0.0300(11) 0.090(3) Uiso 0.40 1 d PD A 1
F1X F -0.007(2) 0.1032(6) 0.019(2) 0.112(6) Uiso 0.30 1 d PD A 2
F2X F 0.039(3) 0.0665(13) 0.1446(16) 0.135(14) Uiso 0.30 1 d PD A 2
F3X F -0.0376(17) 0.0357(7) -0.0024(17) 0.090(3) Uiso 0.30 1 d PD A 2
F1Y F 0.017(2) 0.0961(8) 0.105(2) 0.112(6) Uiso 0.30 1 d PD A 3
F2Y F 0.025(2) 0.0304(7) 0.106(2) 0.095(10) Uiso 0.30 1 d PD A 3
F3Y F -0.0475(16) 0.0645(8) -0.0367(12) 0.090(3) Uiso 0.30 1 d PD A 3
C2 C 0.1186(7) 0.0630(3) 0.0545(9) 0.066(3) Uani 1 1 d . . .
C3 C 0.1158(7) 0.0539(4) -0.0329(9) 0.072(3) Uani 1 1 d . A .
H3 H 0.0569 0.0504 -0.0895 0.086 Uiso 1 1 calc R . .
C4 C 0.1918(6) 0.0499(3) -0.0422(6) 0.058(2) Uani 1 1 d . . .
C5 C 0.1801(7) 0.0396(4) -0.1410(8) 0.078(3) Uani 1 1 d D A 1
F4 F 0.2349(11) 0.0073(5) -0.1380(14) 0.103(3) Uiso 0.50 1 d PD A 1
F5 F 0.2126(12) 0.0730(5) -0.1695(12) 0.087(5) Uiso 0.50 1 d PD A 1
F6 F 0.0957(9) 0.0268(5) -0.2062(10) 0.090(4) Uiso 0.50 1 d PD A 1
F4X F 0.2044(12) 0.0001(4) -0.1420(14) 0.103(3) Uiso 0.50 1 d PD A 2
F5X F 0.2370(12) 0.0617(6) -0.1641(14) 0.099(6) Uiso 0.50 1 d PD A 2
F6X F 0.0946(9) 0.0506(5) -0.2159(10) 0.091(4) Uiso 0.50 1 d PD A 2
C11 C 0.2991(7) 0.1811(3) 0.0090(8) 0.066(3) Uani 1 1 d . F .
C12 C 0.3789(5) 0.1543(2) 0.0850(6) 0.0440(18) Uani 1 1 d . . .
C13 C 0.5881(5) 0.1252(2) 0.4655(6) 0.0442(18) Uani 1 1 d . . .
H13A H 0.5702 0.1424 0.5049 0.053 Uiso 1 1 calc R . .
H13B H 0.6401 0.1070 0.5104 0.053 Uiso 1 1 calc R . .
C14 C 0.5068(5) 0.0973(2) 0.3984(5) 0.0399(17) Uani 1 1 d . . .
C15 C 0.4783(7) 0.0705(3) 0.4594(6) 0.051(2) Uani 1 1 d . F .
C16 C 0.317(2) -0.0302(8) 0.2168(18) 0.060(8) Uiso 0.50 1 d PD B 1
H16A H 0.3496 -0.0454 0.2793 0.071 Uiso 0.50 1 calc PR B 1
H16B H 0.2770 -0.0084 0.2210 0.071 Uiso 0.50 1 calc PR B 1
C17 C 0.264(2) -0.0583(10) 0.139(2) 0.108(10) Uiso 0.50 1 d PD B 1
H17A H 0.1991 -0.0486 0.1030 0.130 Uiso 0.50 1 calc PR B 1
H17B H 0.2649 -0.0866 0.1658 0.130 Uiso 0.50 1 calc PR B 1
C18 C 0.3009(18) -0.0610(8) 0.0729(18) 0.070(6) Uiso 0.50 1 d PD B 1
H18A H 0.2567 -0.0488 0.0090 0.084 Uiso 0.50 1 calc PR B 1
H18B H 0.3126 -0.0906 0.0635 0.084 Uiso 0.50 1 calc PR B 1
C16X C 0.341(2) -0.0339(8) 0.2334(19) 0.063(8) Uiso 0.50 1 d PD B 2
H16C H 0.2858 -0.0187 0.2238 0.075 Uiso 0.50 1 calc PR B 2
H16D H 0.3841 -0.0371 0.3040 0.075 Uiso 0.50 1 calc PR B 2
C17X C 0.315(2) -0.0744(8) 0.188(2) 0.090(8) Uiso 0.50 1 d PD B 2
H17C H 0.2500 -0.0805 0.1678 0.108 Uiso 0.50 1 calc PR B 2
H17D H 0.3544 -0.0965 0.2345 0.108 Uiso 0.50 1 calc PR B 2
C18X C 0.328(2) -0.0734(10) 0.103(2) 0.097(10) Uiso 0.50 1 d PD B 2
H18C H 0.2679 -0.0697 0.0419 0.116 Uiso 0.50 1 calc PR B 2
H18D H 0.3570 -0.0996 0.0981 0.116 Uiso 0.50 1 calc PR B 2
C19 C 0.3895(9) -0.0364(3) 0.1206(9) 0.078(3) Uani 1 1 d . B .
H19A H 0.4435 -0.0554 0.1516 0.094 Uiso 1 1 calc R C 1
H19B H 0.3944 -0.0185 0.0728 0.094 Uiso 1 1 calc R C 1
C20 C 0.4323(18) 0.2863(7) 0.2019(18) 0.082(7) Uiso 0.50 1 d PD . .
H20A H 0.3660 0.2834 0.1804 0.098 Uiso 0.50 1 calc PR F .
H20B H 0.4406 0.2827 0.1454 0.098 Uiso 0.50 1 calc PR . .
C21 C 0.469(2) 0.3279(8) 0.2507(19) 0.125(12) Uiso 0.50 1 d PD F .
H21A H 0.5160 0.3382 0.2352 0.150 Uiso 0.50 1 calc PR . .
H21B H 0.4188 0.3487 0.2263 0.150 Uiso 0.50 1 calc PR . .
C22 C 0.512(2) 0.3233(9) 0.3580(18) 0.096(8) Uiso 0.50 1 d PD . .
H22A H 0.4665 0.3243 0.3791 0.116 Uiso 0.50 1 calc PR F .
H22B H 0.5618 0.3442 0.3943 0.116 Uiso 0.50 1 calc PR . .
C23 C 0.5510(16) 0.2786(7) 0.3641(17) 0.073(6) Uiso 0.50 1 d P F .
H23A H 0.6123 0.2802 0.3698 0.088 Uiso 0.50 1 calc PR . .
H23B H 0.5579 0.2639 0.4219 0.088 Uiso 0.50 1 calc PR . .
C24 C 0.1696(8) 0.1810(4) 0.1965(12) 0.096(4) Uani 1 1 d . . .
H24A H 0.1381 0.1664 0.1332 0.115 Uiso 1 1 calc R F .
H24B H 0.1834 0.2102 0.1866 0.115 Uiso 1 1 calc R . .
C25 C 0.1101(12) 0.1806(5) 0.2429(16) 0.129(7) Uani 1 1 d . E .
H25A H 0.0886 0.2093 0.2447 0.155 Uiso 1 1 calc R D 1
H25B H 0.0556 0.1623 0.2055 0.155 Uiso 1 1 calc R D 1
C26 C 0.165(3) 0.1650(14) 0.337(3) 0.121(11) Uiso 0.50 1 d P E 1
H26A H 0.1275 0.1486 0.3571 0.145 Uiso 0.50 1 calc PR E 1
H26B H 0.1955 0.1882 0.3838 0.145 Uiso 0.50 1 calc PR E 1
C26X C 0.1427(18) 0.1412(9) 0.3121(19) 0.080(7) Uiso 0.50 1 d P E 2
H26C H 0.1409 0.1468 0.3719 0.096 Uiso 0.50 1 calc PR E 2
H26D H 0.1049 0.1161 0.2793 0.096 Uiso 0.50 1 calc PR E 2
C27 C 0.2382(8) 0.1363(4) 0.3328(10) 0.083(3) Uani 1 1 d . . .
H27A H 0.2957 0.1343 0.3965 0.099 Uiso 1 1 calc R E 1
H27B H 0.2138 0.1078 0.3092 0.099 Uiso 1 1 calc R E 1
F13 F 0.2641(4) 0.20615(19) 0.0516(4) 0.0718(16) Uani 1 1 d . . .
F14 F 0.2271(4) 0.1563(3) -0.0537(5) 0.097(2) Uani 1 1 d . . .
F15 F 0.3211(5) 0.2050(2) -0.0425(5) 0.093(2) Uani 1 1 d . . .
F16 F 0.4050(4) 0.04596(16) 0.4020(4) 0.0607(13) Uani 1 1 d . . .
F17 F 0.4542(4) 0.09451(18) 0.5113(4) 0.0692(15) Uani 1 1 d . . .
F18 F 0.5469(4) 0.04487(17) 0.5200(4) 0.0701(16) Uani 1 1 d . . .
O3 O 0.3176(12) 0.2524(5) 0.3081(11) 0.081(4) Uiso 0.50 1 d PD F 1
C7 C 0.3240(19) 0.2677(8) 0.3816(12) 0.112(7) Uiso 0.50 1 d PD F 1
C6 C 0.2654(14) 0.3042(6) 0.3818(16) 0.112(7) Uiso 0.50 1 d PDU F 1
F7 F 0.1786(14) 0.3074(8) 0.3321(19) 0.181(7) Uiso 0.50 1 d PDU F 1
F8 F 0.236(2) 0.3225(9) 0.2987(16) 0.191(7) Uiso 0.50 1 d PDU F 1
F9 F 0.3058(14) 0.3385(6) 0.4188(13) 0.131(5) Uiso 0.50 1 d PDU F 1
C8 C 0.3718(13) 0.2543(6) 0.4742(12) 0.058(5) Uiso 0.50 1 d PD F 1
H8 H 0.3640 0.2684 0.5219 0.070 Uiso 0.50 1 calc PR F 1
C9 C 0.433(2) 0.2197(8) 0.5025(16) 0.100(16) Uiso 0.50 1 d PD F 1
C10 C 0.491(2) 0.2104(7) 0.6107(16) 0.084(7) Uiso 0.50 1 d PD F 1
F10 F 0.5744(13) 0.2134(6) 0.6464(13) 0.126(6) Uiso 0.50 1 d PD F 1
F11 F 0.4678(18) 0.1710(6) 0.6227(16) 0.136(5) Uiso 0.50 1 d PD F 1
F12 F 0.4728(17) 0.2365(7) 0.6620(16) 0.141(8) Uiso 0.50 1 d PD F 1
O3A O 0.3598(12) 0.2620(5) 0.2930(11) 0.080(4) Uiso 0.50 1 d PD F 2
C7A C 0.359(2) 0.2788(7) 0.3622(15) 0.105(6) Uiso 0.50 1 d PD F 2
C6A C 0.3106(17) 0.3226(6) 0.3445(16) 0.105(6) Uiso 0.50 1 d PDU F 2
F7A F 0.2596(17) 0.3335(9) 0.2593(17) 0.181(7) Uiso 0.50 1 d PDU F 2
F8A F 0.352(2) 0.3459(8) 0.3085(19) 0.191(7) Uiso 0.50 1 d PDU F 2
F9A F 0.3534(15) 0.3465(6) 0.4154(13) 0.131(5) Uiso 0.50 1 d PDU F 2
C8A C 0.3884(17) 0.2637(6) 0.4520(15) 0.079(7) Uiso 0.50 1 d PD F 2
H8A H 0.3883 0.2828 0.4975 0.095 Uiso 0.50 1 calc PR F 2
C9A C 0.4198(19) 0.2224(6) 0.4856(16) 0.056(8) Uiso 0.50 1 d PD F 2
C10A C 0.442(3) 0.2051(8) 0.5839(19) 0.111(11) Uiso 0.50 1 d PD F 2
F10A F 0.5181(18) 0.1858(8) 0.6314(18) 0.156(9) Uiso 0.50 1 d PD F 2
F11A F 0.3863(16) 0.1728(6) 0.5747(16) 0.136(5) Uiso 0.50 1 d PD F 2
F12A F 0.4250(17) 0.2312(6) 0.6365(16) 0.135(8) Uiso 0.50 1 d PD F 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.04252(18) 0.03967(17) 0.04424(18) -0.00416(12) 0.01626(14) -0.01300(12)
Bi2 0.03667(17) 0.03215(16) 0.0580(2) 0.00237(12) 0.01789(15) 0.00615(11)
O1 0.059(4) 0.074(5) 0.072(5) -0.013(4) 0.030(4) -0.006(3)
O2 0.043(3) 0.072(4) 0.058(4) -0.012(3) 0.017(3) -0.022(3)
O4 0.084(5) 0.061(4) 0.076(5) -0.014(4) 0.042(4) 0.013(4)
O5 0.060(4) 0.046(3) 0.060(4) 0.004(3) 0.032(3) 0.004(3)
O6 0.039(3) 0.041(3) 0.069(4) -0.011(3) 0.016(3) -0.001(2)
O7 0.040(3) 0.046(3) 0.046(3) 0.011(2) 0.017(3) 0.000(2)
O8 0.034(3) 0.032(3) 0.052(3) 0.004(2) 0.013(2) 0.001(2)
O9 0.085(5) 0.050(4) 0.078(5) -0.012(3) 0.051(4) -0.017(3)
O11 0.047(4) 0.080(5) 0.086(5) 0.008(4) 0.032(4) 0.009(3)
C1 0.056(7) 0.107(11) 0.116(12) -0.032(9) 0.015(8) 0.018(7)
C2 0.049(6) 0.055(6) 0.084(8) -0.010(5) 0.026(6) -0.003(4)
C3 0.045(6) 0.080(7) 0.076(7) -0.015(6) 0.020(5) -0.007(5)
C4 0.042(5) 0.072(6) 0.042(5) -0.015(4) 0.009(4) -0.021(4)
C5 0.036(5) 0.121(10) 0.054(6) -0.013(6) 0.005(5) -0.011(6)
C11 0.051(6) 0.072(7) 0.058(6) 0.022(5) 0.016(5) 0.021(5)
C12 0.035(4) 0.037(4) 0.045(4) 0.010(3) 0.009(3) 0.000(3)
C13 0.037(4) 0.043(4) 0.037(4) -0.008(3) 0.008(3) 0.002(3)
C14 0.040(4) 0.037(4) 0.036(4) 0.002(3) 0.014(3) 0.006(3)
C15 0.058(5) 0.043(5) 0.047(5) -0.001(4) 0.023(4) -0.002(4)
C19 0.113(10) 0.058(6) 0.091(8) -0.020(6) 0.072(8) -0.017(6)
C24 0.050(6) 0.097(10) 0.142(13) 0.019(8) 0.050(8) 0.005(6)
C25 0.120(13) 0.098(11) 0.23(2) 0.019(12) 0.133(16) 0.032(9)
C27 0.071(7) 0.088(8) 0.102(9) 0.008(7) 0.053(7) 0.009(6)
F13 0.055(3) 0.075(4) 0.072(4) 0.020(3) 0.023(3) 0.035(3)
F14 0.047(3) 0.125(6) 0.069(4) -0.005(4) -0.007(3) 0.020(4)
F15 0.110(5) 0.089(5) 0.092(5) 0.051(4) 0.060(5) 0.052(4)
F16 0.072(4) 0.048(3) 0.061(3) -0.003(2) 0.033(3) -0.017(3)
F17 0.095(4) 0.063(3) 0.066(4) -0.013(3) 0.053(3) -0.012(3)
F18 0.087(4) 0.047(3) 0.055(3) 0.018(2) 0.021(3) 0.010(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O5 2.158(6) . ?
Bi1 O7 2.158(6) . ?
Bi1 O2 2.352(6) . ?
Bi1 O8 2.535(6) . ?
Bi1 O9 2.584(7) . ?
Bi1 O7 2.606(6) 2_655 ?
Bi1 O1 2.621(7) . ?
Bi2 O8 2.180(5) . ?
Bi2 O6 2.181(6) 2_655 ?
Bi2 O4 2.341(7) . ?
Bi2 O6 2.548(7) . ?
Bi2 O11 2.569(7) . ?
Bi2 O5 2.604(6) . ?
Bi2 O3A 2.618(16) . ?
Bi2 O10 2.691(14) . ?
Bi2 O3 2.767(16) . ?
O1 C2 1.249(12) . ?
O2 C4 1.280(10) . ?
O4 C9A 1.27(2) . ?
O4 C9 1.29(2) . ?
O5 C12 1.407(10) . ?
O6 C12 1.390(9) . ?
O6 Bi2 2.181(6) 2_655 ?
O7 C14 1.405(9) 2_655 ?
O7 Bi1 2.606(6) 2_655 ?
O8 C14 1.407(9) . ?
O9 C16X 1.40(3) . ?
O9 C19 1.443(12) . ?
O9 C16 1.50(3) . ?
O10 O10 1.16(3) 2_655 ?
O10 C23 1.43(3) . ?
O10 C20 1.46(3) . ?
O10 C20 1.55(3) 2_655 ?
O11 C24 1.431(14) . ?
O11 C27 1.447(14) . ?
C1 F2 1.313(19) . ?
C1 F1 1.344(17) . ?
C1 F3 1.391(17) . ?
C1 C2 1.574(18) . ?
C2 C3 1.407(17) . ?
C3 C4 1.366(14) . ?
C4 C5 1.527(15) . ?
C5 F6 1.330(14) . ?
C5 F4 1.368(17) . ?
C5 F5 1.375(16) . ?
C11 F15 1.307(12) . ?
C11 F13 1.363(13) . ?
C11 F14 1.365(13) . ?
C11 C12 1.534(11) . ?
C12 C13 1.508(12) 2_655 ?
C13 C12 1.508(12) 2_655 ?
C13 C14 1.525(10) . ?
C14 O7 1.405(9) 2_655 ?
C14 C15 1.544(12) . ?
C15 F17 1.335(10) . ?
C15 F18 1.343(10) . ?
C15 F16 1.351(10) . ?
C16 C17 1.42(2) . ?
C17 C18 1.48(3) . ?
C18 C19 1.51(3) . ?
C16X C17X 1.43(2) . ?
C17X C18X 1.49(3) . ?
C18X C19 1.50(3) . ?
C20 C21 1.503(10) . ?
C21 C22 1.496(10) . ?
C22 C23 1.55(3) . ?
C24 C25 1.519(19) . ?
C25 C26 1.40(4) . ?
C25 C26X 1.58(3) . ?
C26 C27 1.56(4) . ?
C26X C27 1.48(3) . ?
O3 C7 1.226(9) . ?
C7 C8 1.349(10) . ?
C7 C6 1.525(10) . ?
C6 F9 1.263(10) . ?
C6 F7 1.264(10) . ?
C6 F8 1.299(10) . ?
F7 F8 1.40(3) . ?
F8 F9 1.75(2) . ?
C8 C9 1.419(9) . ?
C9 C10 1.525(10) . ?
C10 F10 1.23(3) . ?
C10 F12 1.31(2) . ?
C10 F11 1.35(3) . ?
O3A C7A 1.240(18) . ?
C7A C8A 1.348(18) . ?
C7A C6A 1.565(18) . ?
C6A F7A 1.237(19) . ?
C6A F9A 1.246(18) . ?
C6A F8A 1.33(2) . ?
F7A F8A 1.39(3) . ?
F8A F9A 1.70(2) . ?
C8A C9A 1.418(18) . ?
C9A C10A 1.526(18) . ?
C10A F10A 1.27(3) . ?
C10A F12A 1.31(2) . ?
C10A F11A 1.35(3) . ?

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
O5 Bi1 O7 85.5(2) . . ?
O5 Bi1 O2 84.7(2) . . ?
O7 Bi1 O2 80.8(2) . . ?
O5 Bi1 O8 70.8(2) . . ?
O7 Bi1 O8 103.2(2) . . ?
O2 Bi1 O8 154.7(2) . . ?
O5 Bi1 O9 160.2(2) . . ?
O7 Bi1 O9 82.6(2) . . ?
O2 Bi1 O9 77.8(2) . . ?
O8 Bi1 O9 127.4(2) . . ?
O5 Bi1 O7 106.0(2) . 2_655 ?
O7 Bi1 O7 68.8(2) . 2_655 ?
O2 Bi1 O7 146.4(2) . 2_655 ?
O8 Bi1 O7 52.22(16) . 2_655 ?
O9 Bi1 O7 84.4(2) . 2_655 ?
O5 Bi1 O1 86.9(2) . . ?
O7 Bi1 O1 151.3(2) . . ?
O2 Bi1 O1 71.0(2) . . ?
O8 Bi1 O1 100.3(2) . . ?
O9 Bi1 O1 96.0(2) . . ?
O7 Bi1 O1 139.8(2) 2_655 . ?
O8 Bi2 O6 82.5(2) . 2_655 ?
O8 Bi2 O4 80.7(2) . . ?
O6 Bi2 O4 83.4(3) 2_655 . ?
O8 Bi2 O6 102.6(2) . . ?
O6 Bi2 O6 72.4(3) 2_655 . ?
O4 Bi2 O6 154.8(2) . . ?
O8 Bi2 O11 73.6(2) . . ?
O6 Bi2 O11 153.4(2) 2_655 . ?
O4 Bi2 O11 81.5(3) . . ?
O6 Bi2 O11 123.6(2) . . ?
O8 Bi2 O5 69.1(2) . . ?
O6 Bi2 O5 105.7(2) 2_655 . ?
O4 Bi2 O5 146.6(2) . . ?
O6 Bi2 O5 51.60(19) . . ?
O11 Bi2 O5 76.7(2) . . ?
O8 Bi2 O3A 151.5(4) . . ?
O6 Bi2 O3A 107.3(4) 2_655 . ?
O4 Bi2 O3A 74.2(4) . . ?
O6 Bi2 O3A 105.9(4) . . ?
O11 Bi2 O3A 89.4(4) . . ?
O5 Bi2 O3A 129.8(4) . . ?
O8 Bi2 O10 146.1(3) . . ?
O6 Bi2 O10 63.5(3) 2_655 . ?
O4 Bi2 O10 94.6(3) . . ?
O6 Bi2 O10 68.6(3) . . ?
O11 Bi2 O10 139.3(3) . . ?
O5 Bi2 O10 118.4(3) . . ?
O3A Bi2 O10 51.1(5) . . ?
O8 Bi2 O3 134.2(4) . . ?
O6 Bi2 O3 121.3(4) 2_655 . ?
O4 Bi2 O3 65.9(4) . . ?
O6 Bi2 O3 121.1(4) . . ?
O11 Bi2 O3 71.3(4) . . ?
O5 Bi2 O3 127.7(3) . . ?
O10 Bi2 O3 70.2(5) . . ?
C2 O1 Bi1 131.4(7) . . ?
C4 O2 Bi1 137.2(6) . . ?
C9A O4 Bi2 133.8(11) . . ?
C9 O4 Bi2 144.9(10) . . ?
C12 O5 Bi1 129.0(5) . . ?
C12 O5 Bi2 98.2(5) . . ?
Bi1 O5 Bi2 109.2(2) . . ?
C12 O6 Bi2 131.1(5) . 2_655 ?
C12 O6 Bi2 101.3(5) . . ?
Bi2 O6 Bi2 107.5(3) 2_655 . ?
C14 O7 Bi1 128.8(5) 2_655 . ?
C14 O7 Bi1 97.0(4) 2_655 2_655 ?
Bi1 O7 Bi1 111.2(2) . 2_655 ?
C14 O8 Bi2 131.1(4) . . ?
C14 O8 Bi1 100.1(4) . . ?
Bi2 O8 Bi1 110.9(2) . . ?
C16X O9 C19 109.8(11) . . ?
C19 O9 C16 109.9(10) . . ?
C16X O9 Bi1 116.0(11) . . ?
C19 O9 Bi1 126.5(6) . . ?
C16 O9 Bi1 107.9(10) . . ?
O10 O10 C23 111.5(18) 2_655 . ?
O10 O10 C20 71.3(15) 2_655 . ?
C23 O10 C20 108.9(16) . . ?
O10 O10 C20 63.4(13) 2_655 2_655 ?
C23 O10 C20 49.4(13) . 2_655 ?
C20 O10 C20 83.5(18) . 2_655 ?
O10 O10 Bi2 114.4(6) 2_655 . ?
C23 O10 Bi2 122.1(12) . . ?
C20 O10 Bi2 117.8(12) . . ?
C20 O10 Bi2 157.6(12) 2_655 . ?
C24 O11 C27 110.0(8) . . ?
C24 O11 Bi2 118.8(7) . . ?
C27 O11 Bi2 127.3(7) . . ?
F2 C1 F1 107.6(19) . . ?
F2 C1 F3 112(2) . . ?
F1 C1 F3 108.9(15) . . ?
F2 C1 C2 113.0(14) . . ?
F1 C1 C2 106.7(15) . . ?
F3 C1 C2 108.6(16) . . ?
O1 C2 C3 126.4(10) . . ?
O1 C2 C1 113.9(11) . . ?
C3 C2 C1 119.7(10) . . ?
C4 C3 C2 124.5(10) . . ?
O2 C4 C3 129.1(9) . . ?
O2 C4 C5 111.0(8) . . ?
C3 C4 C5 119.8(8) . . ?
F6 C5 F4 103.2(14) . . ?
F6 C5 F5 115.0(13) . . ?
F4 C5 F5 102.7(13) . . ?
F6 C5 C4 113.9(11) . . ?
F4 C5 C4 113.3(12) . . ?
F5 C5 C4 108.3(12) . . ?
F15 C11 F13 107.9(9) . . ?
F15 C11 F14 107.5(9) . . ?
F13 C11 F14 105.1(8) . . ?
F15 C11 C12 114.3(9) . . ?
F13 C11 C12 110.8(8) . . ?
F14 C11 C12 110.8(8) . . ?
O6 C12 O5 106.7(7) . . ?
O6 C12 C13 115.4(7) . 2_655 ?
O5 C12 C13 114.2(6) . 2_655 ?
O6 C12 C11 105.2(7) . . ?
O5 C12 C11 105.4(7) . . ?
C13 C12 C11 109.1(7) 2_655 . ?
C12 C13 C14 115.0(6) 2_655 . ?
O7 C14 O8 107.2(6) 2_655 . ?
O7 C14 C13 114.1(7) 2_655 . ?
O8 C14 C13 114.6(6) . . ?
O7 C14 C15 105.1(6) 2_655 . ?
O8 C14 C15 105.6(7) . . ?
C13 C14 C15 109.4(7) . . ?
F17 C15 F18 108.6(7) . . ?
F17 C15 F16 107.2(8) . . ?
F18 C15 F16 107.0(7) . . ?
F17 C15 C14 111.6(7) . . ?
F18 C15 C14 111.3(8) . . ?
F16 C15 C14 110.9(7) . . ?
C17 C16 O9 104.4(17) . . ?
C16 C17 C18 111(2) . . ?
C17 C18 C19 105.9(17) . . ?
O9 C16X C17X 109.2(17) . . ?
C16X C17X C18X 107.0(19) . . ?
C17X C18X C19 104.4(19) . . ?
O9 C19 C18X 106.0(12) . . ?
O9 C19 C18 104.4(11) . . ?
O10 C20 C21 103(2) . . ?
C22 C21 C20 110(2) . . ?
C21 C22 C23 96(2) . . ?
O10 C23 C22 108.5(19) . . ?
O11 C24 C25 105.2(12) . . ?
C26 C25 C24 107(2) . . ?
C24 C25 C26X 105.7(13) . . ?
C25 C26 C27 105(2) . . ?
C27 C26X C25 101.1(17) . . ?
O11 C27 C26X 111.0(13) . . ?
O11 C27 C26 100.3(17) . . ?
C7 O3 Bi2 130.8(13) . . ?
O3 C7 C8 130.0(18) . . ?
O3 C7 C6 124.2(17) . . ?
C8 C7 C6 105.3(14) . . ?
F9 C6 F7 113.6(19) . . ?
F9 C6 F8 85.9(16) . . ?
F7 C6 F8 66.4(15) . . ?
F9 C6 C7 118(2) . . ?
F7 C6 C7 127(2) . . ?
F8 C6 C7 104(2) . . ?
C6 F7 F8 58.0(9) . . ?
C6 F8 F7 55.6(8) . . ?
C6 F8 F9 46.2(9) . . ?
F7 F8 F9 83.6(14) . . ?
C6 F9 F8 47.9(8) . . ?
C7 C8 C9 121.9(17) . . ?
O4 C9 C8 125.1(17) . . ?
O4 C9 C10 117.9(15) . . ?
C8 C9 C10 116.8(18) . . ?
F10 C10 F12 103(2) . . ?
F10 C10 F11 110(2) . . ?
F12 C10 F11 109(2) . . ?
F10 C10 C9 115(2) . . ?
F12 C10 C9 112.2(19) . . ?
F11 C10 C9 106(2) . . ?
C7A O3A Bi2 126.6(14) . . ?
O3A C7A C8A 129(2) . . ?
O3A C7A C6A 117.6(18) . . ?
C8A C7A C6A 112.9(17) . . ?
F7A C6A F9A 126(2) . . ?
F7A C6A F8A 65.6(16) . . ?
F9A C6A F8A 82.4(17) . . ?
F7A C6A C7A 117(2) . . ?
F9A C6A C7A 112(2) . . ?
F8A C6A C7A 104(2) . . ?
C6A F7A F8A 60.3(14) . . ?
C6A F8A F7A 54.1(11) . . ?
C6A F8A F9A 46.8(11) . . ?
F7A F8A F9A 91.2(16) . . ?
C6A F9A F8A 50.8(11) . . ?
C7A C8A C9A 127(2) . . ?
O4 C9A C8A 127.2(17) . . ?
O4 C9A C10A 107.5(16) . . ?
C8A C9A C10A 125.2(18) . . ?
F10A C10A F12A 114(3) . . ?
F10A C10A F11A 98(2) . . ?
F12A C10A F11A 101(2) . . ?
F10A C10A C9A 116(2) . . ?
F12A C10A C9A 114(2) . . ?
F11A C10A C9A 112(2) . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.167

#===END