#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:09:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178887 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/16/4111664.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_4111664
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 Zn (C F3 C O C H C O C F3)8'
_chemical_formula_sum            'C40 H8 Bi2 F48 O16 Zn'
_chemical_formula_weight         2139.79
_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)-
 zinc(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                107.8010(10)
_cell_angle_beta                 93.3070(10)
_cell_angle_gamma                111.1380(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7341(4)
_cell_length_b                   11.6818(6)
_cell_length_c                   17.0724(9)
_cell_measurement_reflns_used    7613
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.53
_cell_volume                     1519.00(13)
_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 0.906
_diffrn_measured_fraction_theta_max 0.906
_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  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0192
_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       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13271
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.96
_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    6.380
_exptl_absorpt_correction_T_max  0.4284
_exptl_absorpt_correction_T_min  0.2136
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       na
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6834
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0642P)²+4.4768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                6499
_reflns_number_total             6834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051265msi20050226_020702.cif
_cod_data_source_block           Bi2Zn(hfac)8_(6)
_cod_database_code               4111664
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 -0.05828(2) 0.627930(17) 0.708626(10) 0.03298(8) Uani 1 1 d . . .
Zn1 Zn 0.0000 0.5000 0.5000 0.03717(18) Uani 1 2 d S . .
O1 O -0.1209(5) 0.7994(4) 0.7885(3) 0.0456(9) Uani 1 1 d . . .
O2 O 0.1440(5) 0.8224(4) 0.7045(3) 0.0437(8) Uani 1 1 d . . .
O3 O 0.1517(4) 0.5758(4) 0.6330(2) 0.0351(7) Uani 1 1 d . . .
O4 O -0.0374(5) 0.4280(4) 0.7209(2) 0.0413(8) Uani 1 1 d . . .
O5 O -0.2205(5) 0.5561(4) 0.8025(2) 0.0449(9) Uani 1 1 d . . .
O6 O 0.1336(5) 0.6961(4) 0.8173(2) 0.0478(9) Uani 1 1 d . . .
O7 O 0.1836(4) 0.6062(3) 0.4533(2) 0.0349(7) Uani 1 1 d . . .
O8 O 0.0726(5) 0.3522(4) 0.4578(2) 0.0362(7) Uani 1 1 d . . .
C1 C -0.1351(12) 0.9812(8) 0.8868(5) 0.077(3) Uani 1 1 d D A 1
F1 F -0.0392(14) 1.1107(10) 0.9275(7) 0.082(3) Uiso 0.50 1 d PD A 1
F2 F -0.1869(16) 0.9231(14) 0.9389(8) 0.097(3) Uiso 0.50 1 d PD A 1
F3 F -0.2801(12) 0.9690(11) 0.8476(6) 0.071(3) Uiso 0.50 1 d PD A 1
F1X F 0.0191(17) 1.0596(16) 0.8956(11) 0.128(5) Uiso 0.50 1 d PD A 2
F2X F -0.1606(19) 1.0000(16) 0.9647(8) 0.111(4) Uiso 0.50 1 d PD A 2
F3X F -0.2325(14) 1.0032(12) 0.8368(7) 0.077(3) Uiso 0.50 1 d PD A 2
C5 C 0.3675(9) 1.0257(7) 0.7451(7) 0.074(2) Uani 1 1 d D A 1
F4 F 0.4600(17) 0.9660(13) 0.7066(9) 0.100(4) Uiso 0.50 1 d PD A 1
F5 F 0.473(2) 1.1080(16) 0.8128(9) 0.125(5) Uiso 0.50 1 d PD A 1
F6 F 0.329(2) 1.0876(16) 0.7025(11) 0.119(5) Uiso 0.50 1 d PD A 1
F4X F 0.515(2) 1.023(2) 0.7547(15) 0.170(8) Uiso 0.50 1 d PD A 1
F5X F 0.406(2) 1.1399(13) 0.8052(9) 0.111(4) Uiso 0.50 1 d PD A 1
F6X F 0.3375(14) 1.0426(12) 0.6729(7) 0.080(3) Uiso 0.50 1 d PD A 1
C6 C 0.4299(8) 0.5950(8) 0.6380(4) 0.0566(16) Uani 1 1 d D B 1
F7 F 0.4939(16) 0.7332(9) 0.6711(11) 0.054(3) Uiso 0.34 1 d PD B 1
F8 F 0.4197(14) 0.5638(16) 0.5538(5) 0.042(2) Uiso 0.34 1 d PD B 1
F9 F 0.5389(16) 0.5619(16) 0.6720(10) 0.047(3) Uiso 0.34 1 d PD B 1
F7X F 0.5133(18) 0.7251(11) 0.6994(9) 0.066(4) Uiso 0.33 1 d PD B 2
F8X F 0.4336(15) 0.6182(15) 0.5662(7) 0.054(3) Uiso 0.33 1 d PD B 2
F9X F 0.5355(16) 0.5405(13) 0.6453(10) 0.053(4) Uiso 0.33 1 d PD B 2
F7Y F 0.461(3) 0.7128(19) 0.6232(18) 0.124(8) Uiso 0.33 1 d PD B 3
F8Y F 0.402(2) 0.5074(18) 0.5565(9) 0.085(5) Uiso 0.33 1 d PD B 3
F9Y F 0.5713(17) 0.6113(17) 0.6748(10) 0.073(4) Uiso 0.33 1 d PD B 3
C7 C 0.2611(8) 0.5416(6) 0.6609(4) 0.0481(13) Uani 1 1 d . B .
C8 C 0.2411(9) 0.4612(7) 0.7070(4) 0.0562(15) Uani 1 1 d . . .
H8 H 0.3328 0.4423 0.7230 0.067 Uiso 1 1 calc R A .
C9 C 0.0869(9) 0.4057(6) 0.7313(4) 0.0535(15) Uani 1 1 d . C .
C10 C 0.0678(10) 0.3007(7) 0.7715(5) 0.0639(18) Uani 1 1 d D C 1
F10 F -0.002(2) 0.3271(15) 0.8402(9) 0.064(3) Uiso 0.34 1 d PD C 1
F11 F 0.2148(13) 0.2986(15) 0.7995(11) 0.058(3) Uiso 0.34 1 d PD C 1
F12 F -0.024(2) 0.1844(10) 0.7206(8) 0.053(3) Uiso 0.34 1 d PD C 1
F10X F -0.070(2) 0.273(2) 0.8087(13) 0.084(4) Uiso 0.33 1 d PD C 2
F11X F 0.1974(16) 0.3314(15) 0.8286(10) 0.063(3) Uiso 0.33 1 d PD C 2
F12X F 0.047(3) 0.1959(15) 0.7097(9) 0.086(5) Uiso 0.33 1 d PD C 2
F10Y F 0.111(3) 0.358(2) 0.8528(10) 0.112(6) Uiso 0.33 1 d PD C 3
F11Y F 0.183(3) 0.250(3) 0.7485(19) 0.128(8) Uiso 0.33 1 d PD C 3
F12Y F -0.0735(19) 0.2025(17) 0.7491(14) 0.092(5) Uiso 0.33 1 d PD C 3
C11 C -0.3073(11) 0.5287(9) 0.9247(5) 0.070(2) Uani 1 1 d D A 1
F13 F -0.264(3) 0.4780(19) 0.9796(11) 0.097(5) Uiso 0.34 1 d PD A 1
F14 F -0.315(3) 0.6387(17) 0.9837(11) 0.087(6) Uiso 0.34 1 d PD A 1
F15 F -0.4586(14) 0.4500(16) 0.8818(8) 0.055(3) Uiso 0.34 1 d PD A 1
F13X F -0.299(3) 0.4114(19) 0.9193(17) 0.131(8) Uiso 0.33 1 d PD A 2
F14X F -0.284(3) 0.588(2) 1.0057(9) 0.107(7) Uiso 0.33 1 d PD A 2
F15X F -0.4614(17) 0.497(2) 0.8885(11) 0.082(5) Uiso 0.33 1 d PD A 2
F13Y F -0.180(3) 0.499(2) 0.9531(15) 0.120(7) Uiso 0.33 1 d PD D 3
F14Y F -0.348(2) 0.5963(18) 0.9900(9) 0.074(4) Uiso 0.33 1 d PD D 3
F15Y F -0.420(2) 0.4123(14) 0.8827(10) 0.080(5) Uiso 0.33 1 d PD D 3
C15 C 0.3175(10) 0.7630(7) 0.9401(4) 0.0636(18) Uani 1 1 d D A 1
F16 F 0.3881(14) 0.8812(10) 0.9374(7) 0.099(3) Uiso 0.60 1 d PD A 1
F17 F 0.3109(14) 0.7795(10) 1.0203(6) 0.091(3) Uiso 0.60 1 d PD A 1
F18 F 0.4118(16) 0.7052(13) 0.9130(8) 0.109(4) Uiso 0.60 1 d PD A 1
F16X F 0.449(2) 0.8676(19) 0.9804(16) 0.161(9) Uiso 0.40 1 d PD A 2
F17X F 0.204(2) 0.7412(19) 0.9873(12) 0.118(6) Uiso 0.40 1 d PD A 2
F18X F 0.3645(14) 0.6633(10) 0.9220(7) 0.058(2) Uiso 0.40 1 d PD A 2
C16 C 0.3618(7) 0.7840(6) 0.4200(4) 0.0488(13) Uani 1 1 d . . .
F19 F 0.4921(5) 0.8615(4) 0.4817(3) 0.0740(12) Uani 1 1 d . . .
F20 F 0.4017(5) 0.6939(4) 0.3668(3) 0.0694(12) Uani 1 1 d . . .
F21 F 0.3341(5) 0.8576(5) 0.3795(3) 0.0712(12) Uani 1 1 d . . .
C17 C 0.2100(6) 0.7202(5) 0.4566(3) 0.0350(10) Uani 1 1 d . . .
C18 C 0.1229(7) 0.7962(5) 0.4897(4) 0.0405(11) Uani 1 1 d . . .
H18 H 0.1563 0.8808 0.4858 0.049 Uiso 1 1 calc R A .
C19 C 0.0110(7) 0.2463(5) 0.4718(3) 0.0371(10) Uani 1 1 d . . .
C20 C 0.1031(9) 0.1559(7) 0.4416(5) 0.0554(16) Uani 1 1 d D E 1
F22 F 0.1920(12) 0.1536(10) 0.5053(5) 0.060(2) Uiso 0.50 1 d PD E 1
F23 F -0.0136(10) 0.0248(7) 0.4053(6) 0.0499(18) Uiso 0.50 1 d PD E 1
F24 F 0.2009(10) 0.1903(8) 0.3906(5) 0.0477(18) Uiso 0.50 1 d PD E 1
F22X F 0.2430(13) 0.2037(12) 0.5033(6) 0.078(3) Uiso 0.50 1 d PD F 2
F23X F 0.0293(13) 0.0368(9) 0.4338(7) 0.068(3) Uiso 0.50 1 d PD F 2
F24X F 0.1500(10) 0.1569(8) 0.3672(5) 0.0455(17) Uiso 0.50 1 d PD F 2
C2 C -0.0407(12) 0.9183(9) 0.8256(6) 0.045(2) Uiso 0.60 1 d PD A 1
C3 C 0.1191(13) 0.9910(10) 0.8174(7) 0.050(2) Uiso 0.60 1 d PD A 1
H3 H 0.1776 1.0782 0.8554 0.059 Uiso 0.60 1 calc PR A 1
C4 C 0.1949(12) 0.9394(9) 0.7550(6) 0.045(2) Uiso 0.60 1 d PD A 1
C14V C 0.250(2) 0.7758(19) 0.8593(11) 0.070(5) Uiso 0.40 1 d PD A 2
C3V C 0.327(3) 0.8885(19) 0.8402(12) 0.073(5) Uiso 0.40 1 d PD A 2
H3V H 0.4160 0.9608 0.8804 0.088 Uiso 0.40 1 calc PR A 2
C4V C 0.278(3) 0.8993(19) 0.7643(13) 0.078(6) Uiso 0.40 1 d PD A 2
C12 C -0.1669(12) 0.5787(10) 0.8777(6) 0.048(2) Uiso 0.60 1 d PD A 1
C13 C -0.0009(13) 0.6413(10) 0.9231(7) 0.052(2) Uiso 0.60 1 d PD A 1
H13 H 0.0192 0.6462 0.9795 0.062 Uiso 0.60 1 calc PR A 1
C14 C 0.1318(11) 0.6951(9) 0.8884(6) 0.045(2) Uiso 0.60 1 d PD A 1
C12V C -0.2414(19) 0.6129(12) 0.8702(9) 0.045(3) Uiso 0.40 1 d PD A 2
C13V C -0.214(2) 0.7459(13) 0.9008(10) 0.049(3) Uiso 0.40 1 d PD A 2
H13V H -0.2357 0.7813 0.9548 0.059 Uiso 0.40 1 calc PR A 2
C2V C -0.1557(18) 0.8273(12) 0.8557(9) 0.045(3) Uiso 0.40 1 d PD A 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'
Zn Zn 0.2839 1.4301 '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
O6 Bi1 O1 82.94(16) . . y
O6 Bi1 O2 75.07(16) . . y
O1 Bi1 O2 72.74(14) . . y
O6 Bi1 O5 79.45(16) . . y
O1 Bi1 O5 72.16(15) . . y
O2 Bi1 O5 138.58(15) . . y
O6 Bi1 O3 83.24(14) . . y
O1 Bi1 O3 143.54(14) . . y
O2 Bi1 O3 71.14(13) . . y
O5 Bi1 O3 137.24(13) . . y
O6 Bi1 O4 74.52(15) . . y
O1 Bi1 O4 137.68(14) . . y
O2 Bi1 O4 131.84(14) . . y
O5 Bi1 O4 68.83(14) . . y
O3 Bi1 O4 68.95(13) . . y
O8 Zn1 O8 180.000(2) . 2_566 y
O8 Zn1 O7 88.40(14) . . y
O8 Zn1 O7 91.60(14) 2_566 . y
O8 Zn1 O7 91.60(14) . 2_566 y
O8 Zn1 O7 88.40(14) 2_566 2_566 y
O7 Zn1 O7 180.000(1) . 2_566 y
O8 Zn1 O3 85.77(14) . 2_566 y
O8 Zn1 O3 94.23(14) 2_566 2_566 y
O7 Zn1 O3 83.96(14) . 2_566 ?
O7 Zn1 O3 96.04(14) 2_566 2_566 ?
O8 Zn1 O3 94.23(14) . . y
O8 Zn1 O3 85.77(14) 2_566 . y
O7 Zn1 O3 96.04(14) . . y
O7 Zn1 O3 83.96(14) 2_566 . y
O3 Zn1 O3 180.000(1) 2_566 . y
C2V O1 C2 72.0(8) . . ?
C2V O1 Bi1 133.6(7) . . ?
C2 O1 Bi1 135.0(5) . . ?
C4 O2 C4V 46.3(11) . . ?
C4 O2 Bi1 130.7(5) . . ?
C4V O2 Bi1 123.4(7) . . ?
C7 O3 Zn1 129.4(3) . . ?
C7 O3 Bi1 125.2(4) . . ?
Zn1 O3 Bi1 97.20(12) . . ?
C9 O4 Bi1 129.1(4) . . ?
C12V O5 C12 42.9(8) . . ?
C12V O5 Bi1 132.7(7) . . ?
C12 O5 Bi1 125.6(5) . . ?
C14V O6 C14 71.1(10) . . ?
C14V O6 Bi1 148.0(9) . . ?
C14 O6 Bi1 133.9(5) . . ?
C17 O7 Zn1 124.1(3) . . ?
C19 O8 Zn1 123.6(3) . . ?
F2 C1 F3 100.5(11) . . ?
F2 C1 F1 111.1(10) . . ?
F3 C1 F1 108.7(9) . . ?
F2 C1 C2 114.1(9) . . ?
F3 C1 C2 112.1(8) . . ?
F1 C1 C2 110.0(9) . . ?
F6 C5 F5 109.8(13) . . ?
F6 C5 F4X 122.8(15) . . ?
F5 C5 F4X 62.5(13) . . ?
F6 C5 F5X 80.4(12) . . ?
F5 C5 F5X 36.6(9) . . ?
F4X C5 F5X 96.4(13) . . ?
F6 C5 F4 110.0(13) . . ?
F5 C5 F4 100.6(11) . . ?
F4X C5 F4 38.1(10) . . ?
F5X C5 F4 132.5(12) . . ?
F6 C5 F6X 28.2(8) . . ?
F5 C5 F6X 128.7(11) . . ?
F4X C5 F6X 109.1(14) . . ?
F5X C5 F6X 106.8(10) . . ?
F4 C5 F6X 84.7(11) . . ?
F6 C5 C4 101.6(10) . . ?
F5 C5 C4 117.3(12) . . ?
F4X C5 C4 133.6(12) . . ?
F5X C5 C4 104.3(10) . . ?
F4 C5 C4 117.6(9) . . ?
F6X C5 C4 104.0(8) . . ?
F4X F4 C5 69.4(11) . . ?
F5X F5 C5 73.6(12) . . ?
F5X F5 F4X 127.4(17) . . ?
C5 F5 F4X 59.1(10) . . ?
F6X F6 C5 80.6(15) . . ?
F6X F6 F5X 127.8(18) . . ?
C5 F6 F5X 50.9(8) . . ?
F4 F4X C5 72.5(12) . . ?
F4 F4X F5 130.8(17) . . ?
C5 F4X F5 58.4(11) . . ?
F5 F5X C5 69.8(11) . . ?
F5 F5X F6 109.9(15) . . ?
C5 F5X F6 48.7(8) . . ?
F6 F6X C5 71.2(13) . . ?
F9 C6 F8 112.7(10) . . ?
F9 C6 F7 105.9(11) . . ?
F8 C6 F7 105.2(11) . . ?
F9 C6 C7 111.9(9) . . ?
F8 C6 C7 112.1(7) . . ?
F7 C6 C7 108.6(7) . . ?
O3 C7 C8 127.8(6) . . ?
O3 C7 C6 114.9(6) . . ?
C8 C7 C6 117.3(6) . . ?
C7 C8 C9 121.4(6) . . ?
O4 C9 C8 126.9(6) . . ?
O4 C9 C10 115.3(6) . . ?
C8 C9 C10 117.7(6) . . ?
F12 C10 F11 107.0(11) . . ?
F12 C10 F10 109.0(12) . . ?
F11 C10 F10 105.2(11) . . ?
F12 C10 C9 112.2(8) . . ?
F11 C10 C9 114.0(8) . . ?
F10 C10 C9 109.2(8) . . ?
F15 C11 F13 109.1(13) . . ?
F15 C11 F14 108.9(13) . . ?
F13 C11 F14 97.3(12) . . ?
F15 C11 C12 119.2(9) . . ?
F13 C11 C12 112.9(12) . . ?
F14 C11 C12 107.1(12) . . ?
F18 C15 F16 106.1(11) . . ?
F18 C15 F17 112.3(9) . . ?
F16 C15 F17 105.7(8) . . ?
F18 C15 C14 114.9(9) . . ?
F16 C15 C14 109.2(8) . . ?
F17 C15 C14 108.3(8) . . ?
F19 C16 F21 107.3(5) . . ?
F19 C16 F20 108.7(5) . . ?
F21 C16 F20 107.9(6) . . ?
F19 C16 C17 109.4(5) . . ?
F21 C16 C17 112.1(5) . . ?
F20 C16 C17 111.3(5) . . ?
O7 C17 C18 128.7(5) . . ?
O7 C17 C16 114.8(5) . . ?
C18 C17 C16 116.5(5) . . ?
C17 C18 C19 122.6(5) . 2_566 ?
O8 C19 C18 129.2(5) . 2_566 ?
O8 C19 C20 113.1(5) . . ?
C18 C19 C20 117.7(5) 2_566 . ?
F24 C20 F22 108.9(8) . . ?
F24 C20 F23 111.7(7) . . ?
F22 C20 F23 102.8(7) . . ?
F24 C20 C19 112.6(5) . . ?
F22 C20 C19 110.8(7) . . ?
F23 C20 C19 109.7(6) . . ?
O1 C2 C3 125.8(9) . . ?
O1 C2 C1 112.6(8) . . ?
C3 C2 C1 121.5(9) . . ?
C4 C3 C2 121.5(9) . . ?
O2 C4 C3 128.0(9) . . ?
O2 C4 C5 112.1(8) . . ?
C3 C4 C5 119.7(9) . . ?
O6 C14V C3V 119.5(15) . . ?
C14V C3V C4V 122.7(17) . . ?
O2 C4V C3V 130.1(16) . . ?
O5 C12 C13 129.5(9) . . ?
O5 C12 C11 112.9(8) . . ?
C13 C12 C11 117.6(9) . . ?
C14 C13 C12 122.2(10) . . ?
O6 C14 C13 129.2(9) . . ?
O6 C14 C15 109.4(7) . . ?
C13 C14 C15 121.3(9) . . ?
O5 C12V C13V 125.1(12) . . ?
C2V C13V C12V 122.6(13) . . ?
O1 C2V C13V 127.2(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 O6 2.159(4) . y
Bi1 O1 2.319(4) . y
Bi1 O2 2.346(4) . y
Bi1 O5 2.347(4) . y
Bi1 O3 2.449(3) . y
Bi1 O4 2.476(4) . y
Zn1 O8 1.996(3) . y
Zn1 O8 1.996(3) 2_566 y
Zn1 O7 2.016(3) . y
Zn1 O7 2.016(3) 2_566 y
Zn1 O3 2.296(3) 2_566 y
Zn1 O3 2.296(3) . y
O1 C2V 1.182(15) . ?
O1 C2 1.237(10) . ?
O2 C4 1.267(10) . ?
O2 C4V 1.33(2) . ?
O3 C7 1.280(7) . ?
O4 C9 1.220(8) . ?
O5 C12V 1.205(15) . ?
O5 C12 1.254(11) . ?
O6 C14V 1.11(2) . ?
O6 C14 1.219(10) . ?
O7 C17 1.249(6) . ?
O8 C19 1.262(6) . ?
C1 F2 1.284(14) . ?
C1 F3 1.336(12) . ?
C1 F1 1.360(12) . ?
C1 C2 1.543(11) . ?
C5 F6 1.279(14) . ?
C5 F5 1.292(15) . ?
C5 F4X 1.302(16) . ?
C5 F5X 1.320(14) . ?
C5 F4 1.326(14) . ?
C5 F6X 1.332(12) . ?
C5 C4 1.535(12) . ?
F4 F4X 0.86(2) . ?
F5 F5X 0.820(19) . ?
F5 F4X 1.34(2) . ?
F6 F6X 0.639(18) . ?
F6 F5X 1.68(2) . ?
C6 F9 1.317(11) . ?
C6 F8 1.360(11) . ?
C6 F7 1.411(12) . ?
C6 C7 1.506(9) . ?
C7 C8 1.372(9) . ?
C8 C9 1.416(11) . ?
C9 C10 1.544(9) . ?
C10 F12 1.287(12) . ?
C10 F11 1.356(12) . ?
C10 F10 1.357(13) . ?
C11 F15 1.315(13) . ?
C11 F13 1.354(15) . ?
C11 F14 1.397(15) . ?
C11 C12 1.540(12) . ?
C15 F18 1.266(12) . ?
C15 F16 1.311(12) . ?
C15 F17 1.331(11) . ?
C15 C14 1.587(11) . ?
C16 F19 1.327(8) . ?
C16 F21 1.330(8) . ?
C16 F20 1.331(8) . ?
C16 C17 1.540(7) . ?
C17 C18 1.384(8) . ?
C18 C19 1.384(8) 2_566 ?
C19 C18 1.384(8) 2_566 ?
C19 C20 1.535(8) . ?
C20 F24 1.305(9) . ?
C20 F22 1.313(10) . ?
C20 F23 1.410(10) . ?
C2 C3 1.389(13) . ?
C3 C4 1.383(14) . ?
C14V C3V 1.393(19) . ?
C3V C4V 1.397(19) . ?
C12 C13 1.413(13) . ?
C13 C14 1.367(13) . ?
C12V C13V 1.401(16) . ?
C13V C2V 1.380(16) . ?
