#------------------------------------------------------------------------------
#$Date: 2024-08-20 04:46:22 +0300 (Tue, 20 Aug 2024) $
#$Revision: 294174 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312582.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312582
loop_
_publ_author_name
'Chang, Joyce'
'Defeo, Julianna N.'
'Wei, Zheng'
'Dikarev, Evgeny V.'
_publ_section_title
;
 Two polymorph modifications of tris(hexafluoroacetylacetonato)iron(III)
 revealed: is that common for other trivalent metals?
;
_journal_coeditor_code           VX3007
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624007575
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Fe (C5 H1 F6 O2)3]'
_chemical_formula_moiety         'C15 H3 F18 Fe O6'
_chemical_formula_sum            'C15 H3 F18 Fe O6'
_chemical_formula_weight         677.02
_chemical_name_common
;
Tris(hexafluoroacetylacetonato)iron(III)
;
_chemical_name_systematic
;
Tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olato)iron(III)
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.1141(4)
_cell_length_b                   18.1141(4)
_cell_length_c                   11.7136(3)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.130
_cell_measurement_theta_min      2.408
_cell_volume                     3328.55(13)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 30
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.774
_diffrn_measurement_device_type  'Huber 4-circle'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41329
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44621
_diffrn_reflns_theta_full        14.358
_diffrn_reflns_theta_max         21.346
_diffrn_reflns_theta_min         1.011
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_description       block
_exptl_crystal_F_000             1974
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.867
_refine_ls_extinction_coef       0.0612(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0325P)²+0.8379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                9201
_reflns_number_total             9816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vx3007sup1.cif
_cod_data_source_block           1-H
_cod_original_cell_volume        3328.54(17)
_cod_database_code               2312582
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 1.000000 1.000000 0.71400(2) 0.01654(5) Uani d 1 . .
Fe Fe2 0.666667 0.333333 0.51162(2) 0.01865(5) Uani d 1 . .
Fe Fe3 0.333333 0.666667 0.93886(2) 0.02110(6) Uani d 1 . .
O O1 0.89940(5) 0.92050(5) 0.62066(7) 0.01976(14) Uani d 1 . .
O O2 0.97128(5) 0.89995(5) 0.81556(7) 0.02078(14) Uani d 1 . .
O O3 0.61280(6) 0.38529(6) 0.41847(7) 0.02248(14) Uani d 1 . .
O O4 0.56364(5) 0.28567(6) 0.61197(7) 0.02412(15) Uani d 1 . .
O O5 0.28244(6) 0.56081(5) 0.84457(7) 0.02463(15) Uani d 1 . .
O O6 0.38193(7) 0.61141(7) 1.03795(7) 0.02682(16) Uani d 1 . .
C C1 0.76554(7) 0.80956(8) 0.56148(10) 0.02247(19) Uani d 1 . .
C C2 0.83980(7) 0.84721(7) 0.64728(9) 0.01791(16) Uani d 1 . .
C C3 0.83466(7) 0.79900(7) 0.74320(9) 0.02029(18) Uani d 1 . .
H H3 0.784606 0.745835 0.757020 0.024 Uiso calc 1 . .
C C4 0.90328(7) 0.82924(7) 0.81852(8) 0.01883(17) Uani d 1 . .
C C5 0.90137(8) 0.77069(7) 0.91514(9) 0.0236(2) Uani d 1 . .
C C6 0.53188(10) 0.44576(10) 0.35758(11) 0.0300(3) Uani d 1 . .
C C7 0.54744(7) 0.39018(7) 0.44150(9) 0.01997(18) Uani d 1 . .
C C8 0.49062(8) 0.35176(8) 0.53137(9) 0.02246(19) Uani d 1 . .
H H8 0.443465 0.360613 0.540069 0.027 Uiso calc 1 . .
C C9 0.50280(7) 0.30028(8) 0.60868(9) 0.02141(19) Uani d 1 . .
C C12 0.28010(8) 0.49139(7) 0.86520(9) 0.02183(19) Uani d 1 . .
C C13 0.32037(8) 0.47359(8) 0.95365(9) 0.0242(2) Uani d 1 . .
H H13 0.314621 0.418651 0.959664 0.029 Uiso calc 1 . .
C C14 0.36896(8) 0.53643(8) 1.03300(9) 0.02281(19) Uani d 1 . .
C C15 0.41563(10) 0.51552(11) 1.12642(11) 0.0325(3) Uani d 1 . .
F F1 0.79368(6) 0.82446(7) 0.45473(7) 0.0376(2) Uani d 1 . .
F F2 0.71822(7) 0.84609(8) 0.57490(9) 0.0427(2) Uani d 1 . .
F F3 0.71500(7) 0.72637(6) 0.57427(10) 0.0483(3) Uani d 1 . .
F F4 0.95881(7) 0.74648(6) 0.89470(7) 0.03534(19) Uani d 1 . .
F F5 0.82540(6) 0.70044(6) 0.92495(8) 0.0385(2) Uani d 1 . .
F F6 0.92051(6) 0.81077(5) 1.01509(6) 0.02827(16) Uani d 1 . .
F F7 0.59348(8) 0.52668(7) 0.36801(12) 0.0514(3) Uani d 1 . .
F F8 0.53281(9) 0.42204(9) 0.25058(7) 0.0491(3) Uani d 1 . .
F F9 0.45868(7) 0.44381(8) 0.37561(8) 0.0422(2) Uani d 1 . .
F F16 0.49857(7) 0.55425(10) 1.10301(10) 0.0514(3) Uani d 1 . .
F F17 0.38688(9) 0.43233(7) 1.13467(9) 0.0509(3) Uani d 1 . .
F F18 0.40698(8) 0.54366(7) 1.22734(7) 0.0415(2) Uani d 1 . .
C C10 0.43433(9) 0.25160(11) 0.69967(11) 0.0335(3) Uani d 1 . .
F F10 0.3909(6) 0.1711(4) 0.6730(6) 0.0654(14) Uani d 0.75(3) A 1
F F11 0.3809(6) 0.2822(9) 0.7073(7) 0.0672(17) Uani d 0.75(3) A 1
F F12 0.4692(5) 0.2603(5) 0.8012(4) 0.0390(11) Uani d 0.75(3) A 1
F F10X 0.4049(10) 0.1657(7) 0.6835(17) 0.043(3) Uani d 0.25(3) A 2
F F11X 0.3675(7) 0.2612(10) 0.6983(16) 0.038(2) Uani d 0.25(3) A 2
F F12X 0.4670(12) 0.2644(15) 0.8049(12) 0.039(4) Uani d 0.25(3) A 2
C C11 0.22338(9) 0.41848(8) 0.78326(11) 0.0308(3) Uani d 1 . .
F F13 0.1407(5) 0.3902(10) 0.8150(7) 0.062(2) Uani d 0.53(5) B 1
F F14 0.2364(11) 0.3541(7) 0.7912(14) 0.054(2) Uani d 0.53(5) B 1
F F15 0.2347(11) 0.4497(8) 0.6776(5) 0.0340(13) Uani d 0.53(5) B 1
F F13X 0.1446(5) 0.3774(7) 0.8169(5) 0.0414(16) Uani d 0.47(5) B 2
F F14X 0.2486(7) 0.3602(7) 0.7731(10) 0.0356(14) Uani d 0.47(5) B 2
F F15X 0.2222(15) 0.4436(10) 0.6786(8) 0.042(3) Uani d 0.47(5) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.1986 0.3063 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Fe1 O1 . 3_675 92.74(3) ?
O1 Fe1 O1 . 2_765 92.74(3) ?
O1 Fe1 O1 3_675 2_765 92.74(3) ?
O1 Fe1 O2 3_675 . 175.07(3) ?
O1 Fe1 O2 2_765 2_765 86.68(3) ?
O1 Fe1 O2 . 2_765 175.07(3) ?
O1 Fe1 O2 2_765 . 92.17(3) ?
O1 Fe1 O2 . 3_675 92.17(3) ?
O1 Fe1 O2 3_675 2_765 92.17(3) ?
O1 Fe1 O2 3_675 3_675 86.69(3) ?
O1 Fe1 O2 2_765 3_675 175.07(3) ?
O1 Fe1 O2 . . 86.68(3) ?
O2 Fe1 O2 3_675 2_765 88.45(4) ?
O2 Fe1 O2 3_675 . 88.45(4) ?
O2 Fe1 O2 . 2_765 88.45(4) ?
O3 Fe2 O3 2_655 3_665 92.73(3) ?
O3 Fe2 O3 2_655 . 92.73(3) ?
O3 Fe2 O3 3_665 . 92.73(3) ?
O3 Fe2 O4 3_665 . 176.31(4) ?
O3 Fe2 O4 . 3_665 90.95(4) ?
O3 Fe2 O4 2_655 3_665 176.31(4) ?
O3 Fe2 O4 . . 87.36(4) ?
O3 Fe2 O4 2_655 2_655 87.36(4) ?
O3 Fe2 O4 3_665 3_665 87.36(4) ?
O3 Fe2 O4 3_665 2_655 90.95(4) ?
O3 Fe2 O4 . 2_655 176.31(4) ?
O3 Fe2 O4 2_655 . 90.95(4) ?
O4 Fe2 O4 2_655 3_665 88.95(4) ?
O4 Fe2 O4 2_655 . 88.95(4) ?
O4 Fe2 O4 . 3_665 88.95(4) ?
O5 Fe3 O5 3_565 . 92.30(3) ?
O5 Fe3 O5 3_565 2_665 92.30(3) ?
O5 Fe3 O5 . 2_665 92.30(3) ?
O5 Fe3 O6 . 3_565 90.99(4) ?
O5 Fe3 O6 2_665 . 90.99(4) ?
O5 Fe3 O6 3_565 . 176.66(4) ?
O5 Fe3 O6 2_665 3_565 176.66(4) ?
O5 Fe3 O6 3_565 2_665 90.99(4) ?
O5 Fe3 O6 . . 87.01(4) ?
O5 Fe3 O6 . 2_665 176.66(4) ?
O5 Fe3 O6 2_665 2_665 87.01(4) ?
O5 Fe3 O6 3_565 3_565 87.00(4) ?
O6 Fe3 O6 2_665 . 89.74(4) ?
O6 Fe3 O6 2_665 3_565 89.74(4) ?
O6 Fe3 O6 3_565 . 89.74(4) ?
C2 O1 Fe1 . . 128.12(7) ?
C4 O2 Fe1 . . 128.00(7) ?
C7 O3 Fe2 . . 128.11(7) ?
C9 O4 Fe2 . . 128.22(8) ?
C12 O5 Fe3 . . 128.45(7) ?
C14 O6 Fe3 . . 128.43(8) ?
F1 C1 C2 . . 111.33(9) ?
F1 C1 F2 . . 106.76(11) ?
F2 C1 C2 . . 109.92(10) ?
F3 C1 C2 . . 112.61(10) ?
F3 C1 F1 . . 108.37(11) ?
F3 C1 F2 . . 107.61(11) ?
O1 C2 C1 . . 113.79(9) ?
O1 C2 C3 . . 127.66(10) ?
C3 C2 C1 . . 118.55(10) ?
C2 C3 H3 . . 120.1 ?
C4 C3 C2 . . 119.72(10) ?
C4 C3 H3 . . 120.1 ?
O2 C4 C3 . . 127.57(10) ?
O2 C4 C5 . . 113.27(9) ?
C3 C4 C5 . . 119.09(10) ?
F4 C5 C4 . . 109.94(10) ?
F5 C5 C4 . . 112.21(10) ?
F5 C5 F4 . . 107.68(11) ?
F6 C5 C4 . . 111.19(9) ?
F6 C5 F4 . . 107.67(10) ?
F6 C5 F5 . . 107.98(10) ?
F7 C6 C7 . . 109.67(11) ?
F8 C6 C7 . . 110.93(11) ?
F8 C6 F7 . . 107.67(13) ?
F9 C6 C7 . . 113.01(11) ?
F9 C6 F7 . . 106.93(12) ?
F9 C6 F8 . . 108.42(12) ?
O3 C7 C6 . . 113.41(10) ?
O3 C7 C8 . . 127.82(10) ?
C8 C7 C6 . . 118.77(11) ?
C7 C8 H8 . . 120.0 ?
C7 C8 C9 . . 120.06(11) ?
C9 C8 H8 . . 120.0 ?
O4 C9 C8 . . 127.58(10) ?
O4 C9 C10 . . 113.55(11) ?
C8 C9 C10 . . 118.83(11) ?
O5 C12 C13 . . 127.78(11) ?
O5 C12 C11 . . 114.33(10) ?
C13 C12 C11 . . 117.87(11) ?
C12 C13 H13 . . 120.1 ?
C14 C13 C12 . . 119.84(11) ?
C14 C13 H13 . . 120.1 ?
O6 C14 C13 . . 127.93(11) ?
O6 C14 C15 . . 113.77(11) ?
C13 C14 C15 . . 118.29(12) ?
F16 C15 C14 . . 109.73(13) ?
F17 C15 C14 . . 112.22(12) ?
F17 C15 F16 . . 108.17(13) ?
F18 C15 C14 . . 110.69(11) ?
F18 C15 F16 . . 107.46(13) ?
F18 C15 F17 . . 108.42(13) ?
F10 C10 C9 . . 109.8(3) ?
F10 C10 F11 . . 108.8(4) ?
F10 C10 F12 . . 109.6(6) ?
F11 C10 C9 . . 110.7(4) ?
F12 C10 C9 . . 110.9(3) ?
F12 C10 F11 . . 107.0(6) ?
F10X C10 C9 . . 107.3(7) ?
F11X C10 C9 . . 116.8(8) ?
F11X C10 F10X . . 106.7(8) ?
F11X C10 F12X . . 110.3(15) ?
F12X C10 C9 . . 112.4(9) ?
F12X C10 F10X . . 102.1(14) ?
F13 C11 C12 . . 106.7(5) ?
F14 C11 C12 . . 112.4(5) ?
F14 C11 F13 . . 107.4(7) ?
F14 C11 F15 . . 112.8(10) ?
F15 C11 C12 . . 108.7(6) ?
F15 C11 F13 . . 108.5(8) ?
F13X C11 C12 . . 112.0(4) ?
F13X C11 F14X . . 106.5(7) ?
F13X C11 F15X . . 106.2(10) ?
F14X C11 C12 . . 112.6(5) ?
F15X C11 C12 . . 113.9(8) ?
F15X C11 F14X . . 105.1(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O1 . 1.9914(8) ?
Fe1 O1 3_675 1.9914(8) ?
Fe1 O1 2_765 1.9914(8) ?
Fe1 O2 . 2.0070(8) ?
Fe1 O2 2_765 2.0070(8) ?
Fe1 O2 3_675 2.0069(8) ?
Fe2 O3 2_655 1.9866(8) ?
Fe2 O3 3_665 1.9866(8) ?
Fe2 O3 . 1.9866(8) ?
Fe2 O4 2_655 1.9997(8) ?
Fe2 O4 . 1.9997(8) ?
Fe2 O4 3_665 1.9997(8) ?
Fe3 O5 . 1.9948(9) ?
Fe3 O5 2_665 1.9948(9) ?
Fe3 O5 3_565 1.9948(9) ?
Fe3 O6 3_565 2.0012(9) ?
Fe3 O6 . 2.0012(9) ?
Fe3 O6 2_665 2.0012(9) ?
O1 C2 . 1.2618(13) ?
O2 C4 . 1.2575(14) ?
O3 C7 . 1.2597(14) ?
O4 C9 . 1.2561(15) ?
O5 C12 . 1.2602(15) ?
O6 C14 . 1.2587(16) ?
C1 C2 . 1.5387(15) ?
C1 F1 . 1.3261(14) ?
C1 F2 . 1.3283(16) ?
C1 F3 . 1.3234(15) ?
C2 C3 . 1.3972(15) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.3938(15) ?
C4 C5 . 1.5395(15) ?
C5 F4 . 1.3373(16) ?
C5 F5 . 1.3323(15) ?
C5 F6 . 1.3289(13) ?
C6 C7 . 1.5307(16) ?
C6 F7 . 1.332(2) ?
C6 F8 . 1.3277(16) ?
C6 F9 . 1.3257(17) ?
C7 C8 . 1.3912(16) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.3944(16) ?
C9 C10 . 1.5357(17) ?
C12 C13 . 1.3945(16) ?
C12 C11 . 1.5376(17) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.3901(17) ?
C14 C15 . 1.5414(17) ?
C15 F16 . 1.331(2) ?
C15 F17 . 1.3291(19) ?
C15 F18 . 1.3273(16) ?
C10 F10 . 1.302(6) ?
C10 F11 . 1.337(6) ?
C10 F12 . 1.319(4) ?
C10 F10X . 1.383(10) ?
C10 F11X . 1.307(11) ?
C10 F12X . 1.337(10) ?
C11 F13 . 1.371(9) ?
C11 F14 . 1.303(8) ?
C11 F15 . 1.333(7) ?
C11 F13X . 1.298(7) ?
C11 F14X . 1.349(7) ?
C11 F15X . 1.312(9) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Fe1 O1 C2 C1 . . . . 171.13(7) ?
Fe1 O1 C2 C3 . . . . -8.62(17) ?
Fe1 O2 C4 C3 . . . . 8.13(17) ?
Fe1 O2 C4 C5 . . . . -174.91(7) ?
Fe2 O3 C7 C6 . . . . 171.79(9) ?
Fe2 O3 C7 C8 . . . . -8.30(19) ?
Fe2 O4 C9 C8 . . . . 2.16(19) ?
Fe2 O4 C9 C10 . . . . 179.82(9) ?
Fe3 O5 C12 C13 . . . . -7.4(2) ?
Fe3 O5 C12 C11 . . . . 170.74(9) ?
Fe3 O6 C14 C13 . . . . 3.3(2) ?
Fe3 O6 C14 C15 . . . . -178.22(9) ?
O1 C2 C3 C4 . . . . -4.25(18) ?
O2 C4 C5 F4 . . . . -67.38(12) ?
O2 C4 C5 F5 . . . . 172.82(10) ?
O2 C4 C5 F6 . . . . 51.76(14) ?
O3 C7 C8 C9 . . . . -0.4(2) ?
O4 C9 C10 F10 . . . . -72.3(6) ?
O4 C9 C10 F11 . . . . 167.5(6) ?
O4 C9 C10 F12 . . . . 48.9(5) ?
O4 C9 C10 F10X . . . . -57.8(9) ?
O4 C9 C10 F11X . . . . -177.4(7) ?
O4 C9 C10 F12X . . . . 53.7(15) ?
O5 C12 C13 C14 . . . . 1.1(2) ?
O5 C12 C11 F13 . . . . -76.1(8) ?
O5 C12 C11 F14 . . . . 166.3(11) ?
O5 C12 C11 F15 . . . . 40.7(7) ?
O5 C12 C11 F13X . . . . -86.9(6) ?
O5 C12 C11 F14X . . . . 153.1(6) ?
O5 C12 C11 F15X . . . . 33.5(10) ?
O6 C14 C15 F16 . . . . -73.28(15) ?
O6 C14 C15 F17 . . . . 166.44(13) ?
O6 C14 C15 F18 . . . . 45.16(18) ?
C1 C2 C3 C4 . . . . 176.01(10) ?
C2 C3 C4 O2 . . . . 4.45(18) ?
C2 C3 C4 C5 . . . . -172.36(10) ?
C3 C4 C5 F4 . . . . 109.87(12) ?
C3 C4 C5 F5 . . . . -9.94(15) ?
C3 C4 C5 F6 . . . . -130.99(11) ?
C6 C7 C8 C9 . . . . 179.53(11) ?
C7 C8 C9 O4 . . . . 3.6(2) ?
C7 C8 C9 C10 . . . . -173.93(12) ?
C8 C9 C10 F10 . . . . 105.5(6) ?
C8 C9 C10 F11 . . . . -14.6(7) ?
C8 C9 C10 F12 . . . . -133.2(5) ?
C8 C9 C10 F10X . . . . 120.1(9) ?
C8 C9 C10 F11X . . . . 0.5(7) ?
C8 C9 C10 F12X . . . . -128.5(15) ?
C12 C13 C14 O6 . . . . 1.0(2) ?
C12 C13 C14 C15 . . . . -177.39(12) ?
C13 C12 C11 F13 . . . . 102.2(8) ?
C13 C12 C11 F14 . . . . -15.4(11) ?
C13 C12 C11 F15 . . . . -141.0(7) ?
C13 C12 C11 F13X . . . . 91.4(6) ?
C13 C12 C11 F14X . . . . -28.6(6) ?
C13 C12 C11 F15X . . . . -148.2(10) ?
C13 C14 C15 F16 . . . . 105.36(15) ?
C13 C14 C15 F17 . . . . -14.92(19) ?
C13 C14 C15 F18 . . . . -136.20(13) ?
F1 C1 C2 O1 . . . . 41.99(14) ?
F1 C1 C2 C3 . . . . -138.24(11) ?
F2 C1 C2 O1 . . . . -76.10(13) ?
F2 C1 C2 C3 . . . . 103.68(13) ?
F3 C1 C2 O1 . . . . 163.93(11) ?
F3 C1 C2 C3 . . . . -16.29(16) ?
F7 C6 C7 O3 . . . . -67.09(14) ?
F7 C6 C7 C8 . . . . 112.99(14) ?
F8 C6 C7 O3 . . . . 51.71(17) ?
F8 C6 C7 C8 . . . . -128.21(13) ?
F9 C6 C7 O3 . . . . 173.72(12) ?
F9 C6 C7 C8 . . . . -6.20(18) ?
C11 C12 C13 C14 . . . . -176.92(12) ?

_cod_database_fobs_code 2312582
