#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/84/2018454.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_2018454
loop_
_publ_author_name
'Fatila, Elisabeth M.'
'Jennings, Michael C.'
'Lough, Alan'
'Preuss, Kathryn E.'
_publ_section_title
;
 (μ-1,2-Dimethoxyethane-κ²O:O')bis[(1,2-dimethoxyethane-κ²O,O')tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olato-κ²O,O')cerium(III)]
;
_journal_coeditor_code           FG3244
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m100
_journal_page_last               m103
_journal_paper_doi               10.1107/S0108270112010402
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ce2 (C5 H F6 O2)6 (C4 H10 O2)3]'
_chemical_formula_moiety         'C42 H36 Ce2 F36 O18'
_chemical_formula_sum            'C42 H36 Ce2 F36 O18'
_chemical_formula_weight         1792.95
_chemical_name_systematic
;
(μ-1,2-Dimethoxyethane-κ²O:O')bis[(1,2-dimethoxyethane-
κ²O,O')tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olato-
κ²O,O')cerium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1135(18)
_cell_length_b                   13.818(3)
_cell_length_c                   24.971(5)
_cell_measurement_reflns_used    46711
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     3131.9(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32118
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6407
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0347
_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)+(0.0077P)²+5.4228P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                5262
_reflns_number_total             6407
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3244.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018454
_cod_database_fobs_code          2018454
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce1 0.40631(2) 0.345135(13) 0.627314(8) 0.03100(6) Uani d U 1 1 . .
C C1 0.7941(5) 0.3808(3) 0.6667(2) 0.0810(16) Uani d U 1 1 . .
H H1A 0.7911 0.4514 0.6699 0.121 Uiso calc R 1 1 A .
H H1B 0.7987 0.3630 0.6289 0.121 Uiso calc R 1 1 . .
H H1C 0.8813 0.3557 0.6880 0.121 Uiso calc R 1 1 . .
O O2 0.6645(3) 0.34011(18) 0.68589(12) 0.0562(7) Uani d U 1 1 . .
C C3 0.6583(6) 0.3630(3) 0.74171(19) 0.0750(14) Uani d U 1 1 . .
H H3A 0.6547 0.4341 0.7464 0.090 Uiso calc R 1 1 A .
H H3B 0.7477 0.3384 0.7628 0.090 Uiso calc R 1 1 . .
C C4 0.5269(6) 0.3187(3) 0.76127(18) 0.0751(14) Uani d U 1 1 A .
H H4A 0.5316 0.2475 0.7577 0.090 Uiso calc R 1 1 . .
H H4B 0.5218 0.3346 0.7997 0.090 Uiso calc R 1 1 . .
O O5 0.3990(3) 0.35524(18) 0.73015(10) 0.0527(7) Uani d U 1 1 A .
C C6 0.2661(6) 0.3473(4) 0.75652(17) 0.0757(14) Uani d U 1 1 . .
H H6A 0.2448 0.2789 0.7627 0.114 Uiso calc R 1 1 A .
H H6B 0.1843 0.3762 0.7338 0.114 Uiso calc R 1 1 . .
H H6C 0.2783 0.3815 0.7910 0.114 Uiso calc R 1 1 . .
C C7A 0.2263(9) 0.4589(16) 0.5135(6) 0.042(2) Uani d PDU 0.69 1 A 1
H H7AA 0.2044 0.5256 0.5020 0.062 Uiso calc PR 0.69 1 A 1
H H7AB 0.1486 0.4353 0.5348 0.062 Uiso calc PR 0.69 1 A 1
H H7AC 0.2311 0.4176 0.4818 0.062 Uiso calc PR 0.69 1 A 1
O O8A 0.3662(8) 0.4562(10) 0.5456(3) 0.0354(13) Uani d PDU 0.69 1 A 1
C C9A 0.4785(6) 0.5165(3) 0.5272(2) 0.0347(11) Uani d PDU 0.69 1 . 1
H H9A 0.5663 0.5149 0.5536 0.042 Uiso calc PR 0.69 1 . 1
H H9B 0.4427 0.5841 0.5244 0.042 Uiso calc PR 0.69 1 . 1
C C7B 0.189(2) 0.452(4) 0.5153(17) 0.056(7) Uani d PDU 0.31 1 A 2
H H7BA 0.1544 0.5171 0.5049 0.085 Uiso calc PR 0.31 1 A 2
H H7BB 0.1324 0.4278 0.5441 0.085 Uiso calc PR 0.31 1 A 2
H H7BC 0.1747 0.4087 0.4842 0.085 Uiso calc PR 0.31 1 A 2
O O8B 0.344(2) 0.456(2) 0.5342(7) 0.0354(13) Uani d PDU 0.31 1 A 2
C C9B 0.4337(13) 0.4723(8) 0.4899(5) 0.036(3) Uani d PDU 0.31 1 . 2
H H9C 0.3765 0.5090 0.4611 0.043 Uiso calc PR 0.31 1 . 2
H H9D 0.4630 0.4096 0.4749 0.043 Uiso calc PR 0.31 1 . 2
O O21 0.4817(3) 0.17636(16) 0.64651(9) 0.0385(5) Uani d U 1 1 A .
C C22 0.5599(4) 0.1158(2) 0.62563(14) 0.0391(8) Uani d U 1 1 . .
C C23 0.6423(4) 0.1293(3) 0.58151(15) 0.0475(9) Uani d U 1 1 A .
H H23A 0.6931 0.0756 0.5682 0.057 Uiso calc R 1 1 . .
C C24 0.6520(4) 0.2181(3) 0.55683(15) 0.0450(9) Uani d U 1 1 . .
O O25 0.5952(3) 0.29715(16) 0.56801(10) 0.0419(6) Uani d U 1 1 A .
C C26 0.5609(5) 0.0156(3) 0.65180(16) 0.0544(10) Uani d DU 1 1 A .
C C27 0.7473(6) 0.2250(3) 0.5090(2) 0.0750(14) Uani d DU 1 1 A .
F F21A 0.534(3) 0.0118(17) 0.7018(6) 0.111(8) Uani d PDU 0.36 1 A 1
F F22A 0.453(2) -0.0318(17) 0.6228(8) 0.088(6) Uani d PDU 0.36 1 A 1
F F23A 0.683(2) -0.032(2) 0.6439(14) 0.058(5) Uani d PDU 0.36 1 A 1
F F21B 0.6631(14) -0.0447(12) 0.6381(7) 0.068(3) Uani d PDU 0.64 1 A 2
F F22B 0.5923(17) 0.0277(10) 0.7045(2) 0.105(5) Uani d PDU 0.64 1 A 2
F F23B 0.4349(14) -0.0305(11) 0.6438(6) 0.118(5) Uani d PDU 0.64 1 A 2
F F24A 0.866(3) 0.278(3) 0.5265(18) 0.114(8) Uani d PDU 0.36 1 A 1
F F25A 0.692(3) 0.2747(19) 0.4662(8) 0.116(8) Uani d PDU 0.36 1 A 1
F F26A 0.783(3) 0.1387(17) 0.4899(18) 0.095(8) Uani d PDU 0.36 1 A 1
F F24B 0.6548(15) 0.2444(10) 0.4653(4) 0.097(4) Uani d PDU 0.64 1 A 2
F F25B 0.8226(18) 0.1440(8) 0.5003(10) 0.070(3) Uani d PDU 0.64 1 A 2
F F26B 0.8492(18) 0.2941(13) 0.5155(10) 0.113(5) Uani d PDU 0.64 1 A 2
O O31 0.5152(2) 0.50755(15) 0.64848(10) 0.0377(5) Uani d U 1 1 A .
C C32 0.4673(4) 0.5913(2) 0.65119(13) 0.0320(7) Uani d U 1 1 . .
C C33 0.3212(4) 0.6216(2) 0.64644(13) 0.0334(7) Uani d U 1 1 A .
H H33A 0.3000 0.6889 0.6464 0.040 Uiso calc R 1 1 . .
C C34 0.2059(4) 0.5561(2) 0.64181(12) 0.0333(7) Uani d U 1 1 . .
O O35 0.2112(2) 0.46494(16) 0.64138(9) 0.0356(5) Uani d U 1 1 A .
C C36 0.5875(4) 0.6688(2) 0.66030(15) 0.0412(8) Uani d U 1 1 A .
C C37 0.0490(4) 0.5958(3) 0.63968(16) 0.0473(9) Uani d U 1 1 A .
F F31 0.5366(3) 0.75614(15) 0.66953(12) 0.0765(8) Uani d U 1 1 . .
F F32 0.6671(3) 0.67357(19) 0.61871(10) 0.0762(8) Uani d U 1 1 . .
F F33 0.6806(2) 0.64658(16) 0.70262(10) 0.0599(6) Uani d U 1 1 . .
F F34 0.0405(3) 0.69028(18) 0.62878(12) 0.0731(7) Uani d U 1 1 . .
F F35 -0.0064(2) 0.58356(17) 0.68685(9) 0.0592(6) Uani d U 1 1 . .
F F36 -0.0399(2) 0.5500(2) 0.60293(10) 0.0707(7) Uani d U 1 1 . .
O O41 0.2887(3) 0.25491(16) 0.54967(9) 0.0397(6) Uani d U 1 1 A .
C C42 0.2146(4) 0.1788(2) 0.54383(14) 0.0367(8) Uani d U 1 1 . .
C C43 0.1434(4) 0.1300(2) 0.58252(14) 0.0398(8) Uani d U 1 1 A .
H H43A 0.0981 0.0693 0.5741 0.048 Uiso calc R 1 1 . .
C C44 0.1378(4) 0.1694(2) 0.63348(14) 0.0386(8) Uani d U 1 1 . .
O O45 0.1938(3) 0.24676(17) 0.65129(9) 0.0400(6) Uani d U 1 1 A .
C C46 0.2069(5) 0.1384(3) 0.48673(15) 0.0482(9) Uani d U 1 1 A .
C C47 0.0529(5) 0.1137(3) 0.67433(17) 0.0557(10) Uani d U 1 1 A .
F F41 0.3401(3) 0.1167(2) 0.47337(11) 0.0890(9) Uani d U 1 1 . .
F F42 0.1501(3) 0.20240(18) 0.45141(9) 0.0793(8) Uani d U 1 1 . .
F F43 0.1255(3) 0.05864(16) 0.47930(9) 0.0651(7) Uani d U 1 1 . .
F F44 0.1374(4) 0.0963(2) 0.71825(11) 0.1030(11) Uani d U 1 1 . .
F F45 0.0018(3) 0.02894(19) 0.65661(10) 0.0820(8) Uani d U 1 1 . .
F F46 -0.0615(4) 0.1638(2) 0.68703(15) 0.1155(13) Uani d U 1 1 . .
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'
Ce Ce -0.2486 2.6331 '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
O25 Ce1 O21 . . 70.39(8)
O25 Ce1 O41 . . 70.67(8)
O21 Ce1 O41 . . 76.63(8)
O25 Ce1 O35 . . 144.62(8)
O21 Ce1 O35 . . 142.69(8)
O41 Ce1 O35 . . 100.51(8)
O25 Ce1 O45 . . 126.92(8)
O21 Ce1 O45 . . 69.21(8)
O41 Ce1 O45 . . 67.65(8)
O35 Ce1 O45 . . 75.31(8)
O25 Ce1 O31 . . 94.80(8)
O21 Ce1 O31 . . 135.40(8)
O41 Ce1 O31 . . 139.33(8)
O35 Ce1 O31 . . 69.21(7)
O45 Ce1 O31 . . 138.28(8)
O25 Ce1 O8A . . 74.9(3)
O21 Ce1 O8A . . 137.8(3)
O41 Ce1 O8A . . 69.8(3)
O35 Ce1 O8A . . 70.0(3)
O45 Ce1 O8A . . 117.58(18)
O31 Ce1 O8A . . 69.7(3)
O25 Ce1 O5 . . 134.11(9)
O21 Ce1 O5 . . 83.65(8)
O41 Ce1 O5 . . 139.59(8)
O35 Ce1 O5 . . 74.89(8)
O45 Ce1 O5 . . 72.47(8)
O31 Ce1 O5 . . 77.61(8)
O8A Ce1 O5 . . 138.5(3)
O25 Ce1 O2 . . 72.03(9)
O21 Ce1 O2 . . 69.56(8)
O41 Ce1 O2 . . 136.05(8)
O35 Ce1 O2 . . 123.41(8)
O45 Ce1 O2 . . 121.60(8)
O31 Ce1 O2 . . 65.85(7)
O8A Ce1 O2 . . 120.79(18)
O5 Ce1 O2 . . 63.52(10)
O25 Ce1 O8B . . 75.3(5)
O21 Ce1 O8B . . 135.3(7)
O41 Ce1 O8B . . 65.3(6)
O35 Ce1 O8B . . 70.1(6)
O45 Ce1 O8B . . 113.3(4)
O31 Ce1 O8B . . 74.4(6)
O8A Ce1 O8B . . 4.8(7)
O5 Ce1 O8B . . 141.0(7)
O2 Ce1 O8B . . 125.0(4)
O2 C1 H1A . . 109.5
O2 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
O2 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
C1 O2 C3 . . 110.2(3)
C1 O2 Ce1 . . 121.5(3)
C3 O2 Ce1 . . 114.7(2)
O2 C3 C4 . . 109.6(3)
O2 C3 H3A . . 109.7
C4 C3 H3A . . 109.7
O2 C3 H3B . . 109.7
C4 C3 H3B . . 109.7
H3A C3 H3B . . 108.2
O5 C4 C3 . . 108.7(3)
O5 C4 H4A . . 109.9
C3 C4 H4A . . 109.9
O5 C4 H4B . . 109.9
C3 C4 H4B . . 109.9
H4A C4 H4B . . 108.3
C4 O5 C6 . . 113.8(3)
C4 O5 Ce1 . . 115.4(3)
C6 O5 Ce1 . . 123.5(2)
O5 C6 H6A . . 109.5
O5 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
O5 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
O8A C7A H7AA . . 109.5
O8A C7A H7AB . . 109.5
H7AA C7A H7AB . . 109.5
O8A C7A H7AC . . 109.5
H7AA C7A H7AC . . 109.5
H7AB C7A H7AC . . 109.5
C9A O8A C7A . . 115.3(8)
C9A O8A Ce1 . . 123.6(4)
C7A O8A Ce1 . . 121.1(8)
O8A C9A C9A . 3_666 111.3(7)
O8A C9A H9A . . 109.4
C9A C9A H9A 3_666 . 109.4
O8A C9A H9B . . 109.4
C9A C9A H9B 3_666 . 109.4
H9A C9A H9B . . 108.0
O8B C7B H7BA . . 109.5
O8B C7B H7BB . . 109.5
H7BA C7B H7BB . . 109.5
O8B C7B H7BC . . 109.5
H7BA C7B H7BC . . 109.5
H7BB C7B H7BC . . 109.5
C9B O8B C7B . . 110.8(17)
C9B O8B Ce1 . . 129.5(15)
C7B O8B Ce1 . . 111.6(19)
O8B C9B C9B . 3_666 108.6(15)
O8B C9B H9C . . 110.0
C9B C9B H9C 3_666 . 110.0
O8B C9B H9D . . 110.0
C9B C9B H9D 3_666 . 110.0
H9C C9B H9D . . 108.3
C22 O21 Ce1 . . 135.6(2)
O21 C22 C23 . . 127.5(3)
O21 C22 C26 . . 114.3(3)
C23 C22 C26 . . 118.2(3)
C24 C23 C22 . . 122.0(3)
C24 C23 H23A . . 119.0
C22 C23 H23A . . 119.0
O25 C24 C23 . . 129.3(3)
O25 C24 C27 . . 113.1(3)
C23 C24 C27 . . 117.7(3)
C24 O25 Ce1 . . 134.0(2)
F21A C26 F23B . . 83.7(16)
F21A C26 F21B . . 115.0(15)
F23B C26 F21B . . 106.4(12)
F21A C26 F23A . . 111.0(19)
F23B C26 F23A . . 118.3(18)
F23B C26 F22B . . 108.6(9)
F21B C26 F22B . . 104.0(10)
F23A C26 F22B . . 95.8(17)
F21A C26 F22A . . 108.0(16)
F21B C26 F22A . . 93.1(16)
F23A C26 F22A . . 105.4(19)
F22B C26 F22A . . 132.7(13)
F21A C26 C22 . . 116.9(11)
F23B C26 C22 . . 113.8(7)
F21B C26 C22 . . 116.0(9)
F23A C26 C22 . . 110.9(16)
F22B C26 C22 . . 107.4(6)
F22A C26 C22 . . 103.6(10)
F25A C27 F26B . . 86.5(18)
F25A C27 F26A . . 105(2)
F26B C27 F26A . . 120(2)
F25A C27 F25B . . 117.6(18)
F26B C27 F25B . . 104.9(11)
F26B C27 F24B . . 109.6(13)
F26A C27 F24B . . 92.4(19)
F25B C27 F24B . . 109.1(11)
F25A C27 F24A . . 103(2)
F26A C27 F24A . . 113(2)
F25B C27 F24A . . 95(2)
F24B C27 F24A . . 126(2)
F25A C27 C24 . . 116.9(12)
F26B C27 C24 . . 112.6(10)
F26A C27 C24 . . 113(2)
F25B C27 C24 . . 114.0(11)
F24B C27 C24 . . 106.6(7)
F24A C27 C24 . . 106.0(19)
C32 O31 Ce1 . . 135.8(2)
O31 C32 C33 . . 127.9(3)
O31 C32 C36 . . 114.2(3)
C33 C32 C36 . . 117.9(3)
C34 C33 C32 . . 121.6(3)
C34 C33 H33A . . 119.2
C32 C33 H33A . . 119.2
O35 C34 C33 . . 128.7(3)
O35 C34 C37 . . 113.3(3)
C33 C34 C37 . . 118.0(3)
C34 O35 Ce1 . . 134.2(2)
F31 C36 F32 . . 108.6(3)
F31 C36 F33 . . 106.4(3)
F32 C36 F33 . . 106.2(3)
F31 C36 C32 . . 114.0(3)
F32 C36 C32 . . 110.7(3)
F33 C36 C32 . . 110.6(3)
F36 C37 F35 . . 107.1(3)
F36 C37 F34 . . 107.7(3)
F35 C37 F34 . . 106.6(3)
F36 C37 C34 . . 111.3(3)
F35 C37 C34 . . 110.5(3)
F34 C37 C34 . . 113.3(3)
C42 O41 Ce1 . . 135.1(2)
O41 C42 C43 . . 127.5(3)
O41 C42 C46 . . 113.3(3)
C43 C42 C46 . . 119.2(3)
C42 C43 C44 . . 120.4(3)
C42 C43 H43A . . 119.8
C44 C43 H43A . . 119.8
O45 C44 C43 . . 127.8(3)
O45 C44 C47 . . 113.9(3)
C43 C44 C47 . . 118.2(3)
C44 O45 Ce1 . . 133.3(2)
F42 C46 F41 . . 107.3(3)
F42 C46 F43 . . 106.3(3)
F41 C46 F43 . . 106.8(3)
F42 C46 C42 . . 111.2(3)
F41 C46 C42 . . 110.7(3)
F43 C46 C42 . . 114.2(3)
F44 C47 F46 . . 108.4(4)
F44 C47 F45 . . 106.4(4)
F46 C47 F45 . . 106.5(4)
F44 C47 C44 . . 110.8(3)
F46 C47 C44 . . 110.7(3)
F45 C47 C44 . . 113.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ce1 O25 . 2.461(2)
Ce1 O21 . 2.466(2)
Ce1 O41 . 2.468(2)
Ce1 O35 . 2.477(2)
Ce1 O45 . 2.483(2)
Ce1 O31 . 2.491(2)
Ce1 O8A . 2.552(8)
Ce1 O5 . 2.578(3)
Ce1 O2 . 2.657(3)
Ce1 O8B . 2.796(19)
C1 O2 . 1.429(5)
C1 H1A . 0.9800
C1 H1B . 0.9800
C1 H1C . 0.9800
O2 C3 . 1.435(5)
C3 C4 . 1.467(7)
C3 H3A . 0.9900
C3 H3B . 0.9900
C4 O5 . 1.433(5)
C4 H4A . 0.9900
C4 H4B . 0.9900
O5 C6 . 1.434(5)
C6 H6A . 0.9800
C6 H6B . 0.9800
C6 H6C . 0.9800
C7A O8A . 1.445(8)
C7A H7AA . 0.9800
C7A H7AB . 0.9800
C7A H7AC . 0.9800
O8A C9A . 1.429(9)
C9A C9A 3_666 1.517(10)
C9A H9A . 0.9900
C9A H9B . 0.9900
C7B O8B . 1.455(14)
C7B H7BA . 0.9800
C7B H7BB . 0.9800
C7B H7BC . 0.9800
O8B C9B . 1.449(15)
C9B C9B 3_666 1.48(2)
C9B H9C . 0.9900
C9B H9D . 0.9900
O21 C22 . 1.243(4)
C22 C23 . 1.401(5)
C22 C26 . 1.532(5)
C23 C24 . 1.379(5)
C23 H23A . 0.9500
C24 O25 . 1.251(4)
C24 C27 . 1.542(6)
C26 F21A . 1.293(13)
C26 F23B . 1.312(9)
C26 F21B . 1.317(9)
C26 F23A . 1.322(12)
C26 F22B . 1.331(8)
C26 F22A . 1.341(11)
C27 F25A . 1.331(12)
C27 F26B . 1.332(11)
C27 F26A . 1.334(13)
C27 F25B . 1.340(9)
C27 F24B . 1.345(9)
C27 F24A . 1.346(14)
O31 C32 . 1.241(4)
C32 C33 . 1.391(4)
C32 C36 . 1.534(5)
C33 C34 . 1.384(5)
C33 H33A . 0.9500
C34 O35 . 1.260(4)
C34 C37 . 1.529(5)
C36 F31 . 1.320(4)
C36 F32 . 1.321(4)
C36 F33 . 1.330(4)
C37 F36 . 1.329(4)
C37 F35 . 1.333(4)
C37 F34 . 1.334(5)
O41 C42 . 1.251(4)
C42 C43 . 1.386(5)
C42 C46 . 1.527(5)
C43 C44 . 1.389(5)
C43 H43A . 0.9500
C44 O45 . 1.249(4)
C44 C47 . 1.540(5)
C46 F42 . 1.321(4)
C46 F41 . 1.322(5)
C46 F43 . 1.333(4)
C47 F44 . 1.304(5)
C47 F46 . 1.315(5)
C47 F45 . 1.322(5)
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_4
_geom_torsion
O25 Ce1 O2 C1 . 44.4(3)
O21 Ce1 O2 C1 . 119.6(3)
O41 Ce1 O2 C1 . 77.5(3)
O35 Ce1 O2 C1 . -99.9(3)
O45 Ce1 O2 C1 . 167.3(3)
O31 Ce1 O2 C1 . -59.5(3)
O8A Ce1 O2 C1 . -14.7(5)
O5 Ce1 O2 C1 . -147.3(3)
O8B Ce1 O2 C1 . -12.0(9)
O25 Ce1 O2 C3 . -178.8(3)
O21 Ce1 O2 C3 . -103.6(3)
O41 Ce1 O2 C3 . -145.7(2)
O35 Ce1 O2 C3 . 36.8(3)
O45 Ce1 O2 C3 . -56.0(3)
O31 Ce1 O2 C3 . 77.2(3)
O8A Ce1 O2 C3 . 122.0(4)
O5 Ce1 O2 C3 . -10.5(2)
O8B Ce1 O2 C3 . 124.7(8)
C1 O2 C3 C4 . -178.5(4)
Ce1 O2 C3 C4 . 40.0(4)
O2 C3 C4 O5 . -59.3(5)
C3 C4 O5 C6 . -158.0(4)
C3 C4 O5 Ce1 . 50.7(4)
O25 Ce1 O5 C4 . -5.7(3)
O21 Ce1 O5 C4 . 49.0(3)
O41 Ce1 O5 C4 . 109.6(3)
O35 Ce1 O5 C4 . -161.8(3)
O45 Ce1 O5 C4 . 119.1(3)
O31 Ce1 O5 C4 . -90.3(3)
O8A Ce1 O5 C4 . -128.8(3)
O2 Ce1 O5 C4 . -21.3(3)
O8B Ce1 O5 C4 . -135.2(7)
O25 Ce1 O5 C6 . -153.8(3)
O21 Ce1 O5 C6 . -99.2(3)
O41 Ce1 O5 C6 . -38.5(3)
O35 Ce1 O5 C6 . 50.0(3)
O45 Ce1 O5 C6 . -29.0(3)
O31 Ce1 O5 C6 . 121.6(3)
O8A Ce1 O5 C6 . 83.1(4)
O2 Ce1 O5 C6 . -169.5(3)
O8B Ce1 O5 C6 . 76.7(7)
O25 Ce1 O8A C9A . -55.7(8)
O21 Ce1 O8A C9A . -90.9(9)
O41 Ce1 O8A C9A . -130.3(9)
O35 Ce1 O8A C9A . 119.8(9)
O45 Ce1 O8A C9A . -179.8(7)
O31 Ce1 O8A C9A . 45.4(8)
O5 Ce1 O8A C9A . 85.7(9)
O2 Ce1 O8A C9A . 2.1(10)
O8B Ce1 O8A C9A . -151(11)
O25 Ce1 O8A C7A . 121.9(14)
O21 Ce1 O8A C7A . 86.7(14)
O41 Ce1 O8A C7A . 47.3(13)
O35 Ce1 O8A C7A . -62.6(13)
O45 Ce1 O8A C7A . -2.2(14)
O31 Ce1 O8A C7A . -137.0(14)
O5 Ce1 O8A C7A . -96.6(13)
O2 Ce1 O8A C7A . 179.7(12)
O8B Ce1 O8A C7A . 27(9)
C7A O8A C9A C9A 3_666 -64.7(15)
Ce1 O8A C9A C9A 3_666 113.0(8)
O25 Ce1 O8B C9B . -13(2)
O21 Ce1 O8B C9B . -54(2)
O41 Ce1 O8B C9B . -88(2)
O35 Ce1 O8B C9B . 159(2)
O45 Ce1 O8B C9B . -137.4(19)
O31 Ce1 O8B C9B . 86(2)
O8A Ce1 O8B C9B . 71(9)
O5 Ce1 O8B C9B . 131.9(19)
O2 Ce1 O8B C9B . 42(3)
O25 Ce1 O8B C7B . 132(3)
O21 Ce1 O8B C7B . 91(3)
O41 Ce1 O8B C7B . 57(3)
O35 Ce1 O8B C7B . -55(3)
O45 Ce1 O8B C7B . 8(3)
O31 Ce1 O8B C7B . -129(3)
O8A Ce1 O8B C7B . -144(12)
O5 Ce1 O8B C7B . -83(3)
O2 Ce1 O8B C7B . -173(3)
C7B O8B C9B C9B 3_666 149(3)
Ce1 O8B C9B C9B 3_666 -66(2)
O25 Ce1 O21 C22 . -8.2(3)
O41 Ce1 O21 C22 . 65.8(3)
O35 Ce1 O21 C22 . 155.6(3)
O45 Ce1 O21 C22 . 136.6(3)
O31 Ce1 O21 C22 . -84.6(3)
O8A Ce1 O21 C22 . 28.1(4)
O5 Ce1 O21 C22 . -149.7(3)
O2 Ce1 O21 C22 . -85.7(3)
O8B Ce1 O21 C22 . 34.0(7)
Ce1 O21 C22 C23 . 3.5(6)
Ce1 O21 C22 C26 . -175.3(2)
O21 C22 C23 C24 . 3.6(6)
C26 C22 C23 C24 . -177.5(4)
C22 C23 C24 O25 . 0.5(7)
C22 C23 C24 C27 . 179.3(4)
C23 C24 O25 Ce1 . -11.5(6)
C27 C24 O25 Ce1 . 169.7(3)
O21 Ce1 O25 C24 . 11.8(3)
O41 Ce1 O25 C24 . -70.4(3)
O35 Ce1 O25 C24 . -151.2(3)
O45 Ce1 O25 C24 . -30.5(4)
O31 Ce1 O25 C24 . 148.6(3)
O8A Ce1 O25 C24 . -143.9(4)
O5 Ce1 O25 C24 . 71.2(4)
O2 Ce1 O25 C24 . 85.9(3)
O8B Ce1 O25 C24 . -138.9(7)
O21 C22 C26 F21A . -26.3(17)
C23 C22 C26 F21A . 154.7(17)
O21 C22 C26 F23B . 68.8(10)
C23 C22 C26 F23B . -110.2(9)
O21 C22 C26 F21B . -167.2(10)
C23 C22 C26 F21B . 13.8(11)
O21 C22 C26 F23A . -155.0(16)
C23 C22 C26 F23A . 26.1(16)
O21 C22 C26 F22B . -51.4(8)
C23 C22 C26 F22B . 129.6(8)
O21 C22 C26 F22A . 92.4(13)
C23 C22 C26 F22A . -86.6(13)
O25 C24 C27 F25A . -44.5(16)
C23 C24 C27 F25A . 136.5(16)
O25 C24 C27 F26B . 53.4(13)
C23 C24 C27 F26B . -125.6(12)
O25 C24 C27 F26A . -166.9(16)
C23 C24 C27 F26A . 14.1(17)
O25 C24 C27 F25B . 172.7(9)
C23 C24 C27 F25B . -6.3(10)
O25 C24 C27 F24B . -66.9(8)
C23 C24 C27 F24B . 114.1(7)
O25 C24 C27 F24A . 69.0(19)
C23 C24 C27 F24A . -109.9(19)
O25 Ce1 O31 C32 . 135.1(3)
O21 Ce1 O31 C32 . -158.1(3)
O41 Ce1 O31 C32 . 69.5(3)
O35 Ce1 O31 C32 . -12.3(3)
O45 Ce1 O31 C32 . -45.9(4)
O8A Ce1 O31 C32 . 63.2(4)
O5 Ce1 O31 C32 . -90.7(3)
O2 Ce1 O31 C32 . -157.0(3)
O8B Ce1 O31 C32 . 61.8(6)
Ce1 O31 C32 C33 . 5.7(6)
Ce1 O31 C32 C36 . -173.6(2)
O31 C32 C33 C34 . 5.2(5)
C36 C32 C33 C34 . -175.6(3)
C32 C33 C34 O35 . 0.4(5)
C32 C33 C34 C37 . 176.9(3)
C33 C34 O35 Ce1 . -16.6(5)
C37 C34 O35 Ce1 . 166.7(2)
O25 Ce1 O35 C34 . -50.3(3)
O21 Ce1 O35 C34 . 156.6(3)
O41 Ce1 O35 C34 . -121.7(3)
O45 Ce1 O35 C34 . 175.0(3)
O31 Ce1 O35 C34 . 17.3(3)
O8A Ce1 O35 C34 . -57.8(4)
O5 Ce1 O35 C34 . 99.5(3)
O2 Ce1 O35 C34 . 56.5(3)
O8B Ce1 O35 C34 . -63.0(6)
O31 C32 C36 F31 . -172.4(3)
C33 C32 C36 F31 . 8.3(5)
O31 C32 C36 F32 . 64.9(4)
C33 C32 C36 F32 . -114.5(3)
O31 C32 C36 F33 . -52.6(4)
C33 C32 C36 F33 . 128.1(3)
O35 C34 C37 F36 . -45.1(4)
C33 C34 C37 F36 . 137.9(3)
O35 C34 C37 F35 . 73.8(4)
C33 C34 C37 F35 . -103.3(4)
O35 C34 C37 F34 . -166.7(3)
C33 C34 C37 F34 . 16.3(5)
O25 Ce1 O41 C42 . 120.4(3)
O21 Ce1 O41 C42 . 46.8(3)
O35 Ce1 O41 C42 . -95.2(3)
O45 Ce1 O41 C42 . -26.0(3)
O31 Ce1 O41 C42 . -165.4(3)
O8A Ce1 O41 C42 . -159.2(4)
O5 Ce1 O41 C42 . -16.2(4)
O2 Ce1 O41 C42 . 87.0(3)
O8B Ce1 O41 C42 . -157.3(6)
Ce1 O41 C42 C43 . 17.1(6)
Ce1 O41 C42 C46 . -162.6(2)
O41 C42 C43 C44 . 6.0(6)
C46 C42 C43 C44 . -174.4(3)
C42 C43 C44 O45 . -1.7(6)
C42 C43 C44 C47 . 178.1(3)
C43 C44 O45 Ce1 . -25.0(6)
C47 C44 O45 Ce1 . 155.2(3)
O25 Ce1 O45 C44 . -11.4(3)
O21 Ce1 O45 C44 . -54.1(3)
O41 Ce1 O45 C44 . 29.5(3)
O35 Ce1 O45 C44 . 137.6(3)
O31 Ce1 O45 C44 . 169.9(3)
O8A Ce1 O45 C44 . 80.0(4)
O5 Ce1 O45 C44 . -143.9(3)
O2 Ce1 O45 C44 . -101.9(3)
O8B Ce1 O45 C44 . 77.4(8)
O41 C42 C46 F42 . -58.1(4)
C43 C42 C46 F42 . 122.2(4)
O41 C42 C46 F41 . 61.0(4)
C43 C42 C46 F41 . -118.7(4)
O41 C42 C46 F43 . -178.4(3)
C43 C42 C46 F43 . 1.9(5)
O45 C44 C47 F44 . -56.0(5)
C43 C44 C47 F44 . 124.2(4)
O45 C44 C47 F46 . 64.2(5)
C43 C44 C47 F46 . -115.6(4)
O45 C44 C47 F45 . -175.9(3)
C43 C44 C47 F45 . 4.3(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139061298
