#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:01:22 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715998.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_7715998
loop_
_publ_author_name
'Tubau, Ànnia'
'Gómez-Coca, Silvia'
'Speed, Saskia'
'Font-Bardía, Mercè'
'Vicente, Ramon'
_publ_section_title
;
 New series of mononuclear β-diketonate cerium(III) field induced
 single-molecule magnets.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9387
_journal_page_last               9405
_journal_paper_doi               10.1039/d4dt00848k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C42 H31 Ce F9 N2 O7'
_chemical_formula_weight         986.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2fxrx1
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                88.341(3)
_cell_angle_beta                 76.600(3)
_cell_angle_gamma                66.494(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8841(8)
_cell_length_b                   12.3497(9)
_cell_length_c                   17.1066(12)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.65
_cell_volume                     2046.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64303
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.554
_diffrn_reflns_theta_min         2.107
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.037
_refine_diff_density_max         2.291
_refine_diff_density_min         -2.187
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         12438
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+9.5816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11184
_reflns_number_total             12438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00848k2.cif
_cod_data_source_block           I95XB131_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715994--7716000.cif.'
_cod_database_code               7715998
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.49873(2) 0.51086(2) 0.26457(2) 0.01814(6) Uani 1 1 d . . . . .
O1 O 0.7490(3) 0.4065(2) 0.21807(17) 0.0279(5) Uani 1 1 d . . . . .
O2 O 0.5925(3) 0.3464(2) 0.34977(15) 0.0240(5) Uani 1 1 d . . . . .
O3 O 0.3202(3) 0.4356(2) 0.31845(15) 0.0240(5) Uani 1 1 d . . . . .
O4 O 0.5520(3) 0.3239(2) 0.18586(15) 0.0247(5) Uani 1 1 d . . . . .
O5 O 0.6102(3) 0.6365(2) 0.29765(15) 0.0238(5) Uani 1 1 d . . . . .
O6 O 0.3473(3) 0.7256(2) 0.27235(16) 0.0246(5) Uani 1 1 d . . . . .
O7 O 0.4000(4) 0.5913(3) 0.41282(17) 0.0391(7) Uani 1 1 d . . . . .
N1 N 0.5847(3) 0.5872(2) 0.12022(17) 0.0240(6) Uani 1 1 d . . . . .
N2 N 0.3354(3) 0.5728(3) 0.15739(18) 0.0253(6) Uani 1 1 d . . . . .
C1 C 0.9830(5) 0.2882(5) 0.1782(3) 0.0457(9) Uani 1 1 d . U . . .
C2 C 0.8401(4) 0.3146(4) 0.2327(3) 0.0328(8) Uani 1 1 d . . . . .
C3 C 0.8301(4) 0.2387(4) 0.2925(3) 0.0388(10) Uani 1 1 d . . . . .
H3 H 0.910096 0.170651 0.295635 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7032(4) 0.2596(3) 0.3495(2) 0.0285(7) Uani 1 1 d . . . . .
C5 C 0.6967(5) 0.1761(3) 0.4150(2) 0.0345(9) Uani 1 1 d . . . . .
C6 C 0.5682(5) 0.1871(4) 0.4585(3) 0.0393(9) Uani 1 1 d . . . . .
H6 H 0.487541 0.245834 0.446741 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5564(6) 0.1131(4) 0.5192(3) 0.0508(13) Uani 1 1 d . . . . .
H7 H 0.467596 0.120639 0.548751 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6733(6) 0.0280(4) 0.5372(3) 0.0559(15) Uani 1 1 d . . . . .
H8 H 0.664157 -0.022997 0.578714 0.067 Uiso 1 1 calc R U . . .
C9 C 0.8025(7) 0.0165(5) 0.4954(3) 0.0658(19) Uani 1 1 d . . . . .
H9 H 0.882397 -0.041080 0.508759 0.079 Uiso 1 1 calc R U . . .
C10 C 0.8158(6) 0.0903(5) 0.4330(3) 0.0513(13) Uani 1 1 d . . . . .
H10 H 0.904628 0.082359 0.403222 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1882(4) 0.3284(4) 0.3702(3) 0.0479(7) Uani 1 1 d D U . . .
C12 C 0.3132(4) 0.3366(3) 0.3112(2) 0.0287(7) Uani 1 1 d . . . . .
C13 C 0.3990(4) 0.2398(3) 0.2573(3) 0.0315(7) Uani 1 1 d . . . . .
H13 H 0.380190 0.170843 0.260952 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5139(4) 0.2390(3) 0.1969(2) 0.0266(7) Uani 1 1 d . . . . .
C15 C 0.5986(5) 0.1293(3) 0.1420(2) 0.0334(9) Uani 1 1 d . . . . .
C16 C 0.5380(6) 0.0595(4) 0.1163(3) 0.0428(10) Uani 1 1 d . . . . .
H16 H 0.441266 0.081452 0.133538 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6210(7) -0.0419(4) 0.0656(3) 0.0548(15) Uani 1 1 d . . . . .
H17 H 0.581460 -0.089805 0.047796 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7602(8) -0.0720(4) 0.0414(3) 0.0615(17) Uani 1 1 d . . . . .
H18 H 0.816621 -0.141177 0.006702 0.074 Uiso 1 1 calc R U . . .
C19 C 0.8214(7) -0.0034(5) 0.0667(4) 0.0611(16) Uani 1 1 d . . . . .
H19 H 0.918305 -0.026071 0.049824 0.073 Uiso 1 1 calc R U . . .
C20 C 0.7387(5) 0.0982(4) 0.1166(3) 0.0427(10) Uani 1 1 d . . . . .
H20 H 0.778711 0.146544 0.133393 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2554(4) 0.9236(4) 0.2425(4) 0.0479(7) Uani 1 1 d . U . . .
C22 C 0.3749(3) 0.8152(3) 0.2606(2) 0.0237(6) Uani 1 1 d . . . . .
C23 C 0.4944(4) 0.8294(3) 0.2618(2) 0.0265(7) Uani 1 1 d . . . . .
H23 H 0.501428 0.901826 0.246951 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6065(3) 0.7380(3) 0.2846(2) 0.0214(6) Uani 1 1 d . . . . .
C25 C 0.7257(3) 0.7618(3) 0.2964(2) 0.0236(6) Uani 1 1 d . . . . .
C26 C 0.7529(4) 0.8584(3) 0.2664(3) 0.0324(8) Uani 1 1 d . . . . .
H26 H 0.694583 0.912830 0.236614 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8652(5) 0.8748(4) 0.2801(3) 0.0420(10) Uani 1 1 d . . . . .
H27 H 0.883863 0.940248 0.259331 0.050 Uiso 1 1 calc R U . . .
C28 C 0.9504(5) 0.7965(4) 0.3238(3) 0.0437(10) Uani 1 1 d . . . . .
H28 H 1.027071 0.808407 0.332997 0.052 Uiso 1 1 calc R U . . .
C29 C 0.9237(5) 0.7011(4) 0.3540(3) 0.0428(10) Uani 1 1 d . . . . .
H29 H 0.981182 0.647870 0.384681 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8126(4) 0.6831(4) 0.3395(3) 0.0333(8) Uani 1 1 d . . . . .
H30 H 0.795901 0.616280 0.359233 0.040 Uiso 1 1 calc R U . . .
C31 C 0.7106(4) 0.5892(3) 0.1019(2) 0.0271(7) Uani 1 1 d . . . . .
H31 H 0.763891 0.567060 0.141063 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7668(5) 0.6223(3) 0.0283(2) 0.0347(9) Uani 1 1 d . . . . .
H32 H 0.855628 0.623931 0.017713 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6897(5) 0.6527(4) -0.0290(2) 0.0400(10) Uani 1 1 d . . . . .
H33 H 0.725521 0.674543 -0.080213 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5608(5) 0.6511(3) -0.0111(2) 0.0353(9) Uani 1 1 d . . . . .
H34 H 0.506888 0.671234 -0.049949 0.042 Uiso 1 1 calc R U . . .
C35 C 0.5091(4) 0.6194(3) 0.0649(2) 0.0260(7) Uani 1 1 d . . . . .
C36 C 0.3685(4) 0.6195(3) 0.0878(2) 0.0277(7) Uani 1 1 d . . . . .
C37 C 0.2747(5) 0.6685(4) 0.0398(3) 0.0401(10) Uani 1 1 d . . . . .
H37 H 0.300715 0.699457 -0.009759 0.048 Uiso 1 1 calc R U . . .
C38 C 0.1433(5) 0.6712(4) 0.0657(3) 0.0464(11) Uani 1 1 d . . . . .
H38 H 0.077567 0.704789 0.034199 0.056 Uiso 1 1 calc R U . . .
C39 C 0.1084(5) 0.6249(4) 0.1372(3) 0.0412(10) Uani 1 1 d . . . . .
H39 H 0.018427 0.626526 0.156272 0.049 Uiso 1 1 calc R U . . .
C40 C 0.2076(4) 0.5757(3) 0.1808(3) 0.0310(7) Uani 1 1 d . . . . .
H40 H 0.183995 0.542334 0.229739 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3311(4) 0.5534(4) 0.4825(2) 0.0292(7) Uani 1 1 d . . . . .
H41A H 0.364120 0.565873 0.529350 0.035 Uiso 1 1 calc R U . . .
H41B H 0.356320 0.467453 0.474345 0.035 Uiso 1 1 calc R U . . .
C42 C 0.1788(5) 0.6160(6) 0.5013(4) 0.0667(18) Uani 1 1 d . . . . .
H42A H 0.152785 0.701474 0.507328 0.100 Uiso 1 1 calc R U . . .
H42B H 0.138556 0.589598 0.551552 0.100 Uiso 1 1 calc R U . . .
H42C H 0.144212 0.598205 0.457354 0.100 Uiso 1 1 calc R U . . .
F1 F 1.0775(6) 0.1792(6) 0.1781(4) 0.0530(6) Uani 0.516(5) 1 d . . P A 1
F2 F 0.9833(6) 0.3059(6) 0.1035(4) 0.0530(6) Uani 0.516(5) 1 d . . P A 1
F3 F 1.0179(6) 0.3886(6) 0.1908(5) 0.0530(6) Uani 0.516(5) 1 d . U P A 1
F4 F 0.2114(6) 0.3260(6) 0.4463(3) 0.0530(6) Uani 0.516(5) 1 d D U P A 1
F5 F 0.0738(6) 0.4181(5) 0.3740(4) 0.0530(6) Uani 0.516(5) 1 d D . P A 1
F6 F 0.1714(11) 0.2296(5) 0.3631(7) 0.0530(6) Uani 0.516(5) 1 d D U P A 1
F7 F 0.1406(7) 0.9465(6) 0.3152(5) 0.0530(6) Uani 0.516(5) 1 d . U P A 1
F8 F 0.1972(6) 0.8957(6) 0.1897(4) 0.0530(6) Uani 0.516(5) 1 d . U P A 1
F9 F 0.2883(6) 1.0145(6) 0.2160(5) 0.0530(6) Uani 0.516(5) 1 d . . P A 1
F1' F 1.0903(7) 0.2256(7) 0.2021(5) 0.0547(7) Uani 0.484(5) 1 d . . P A 2
F2' F 0.9754(7) 0.2513(7) 0.1019(4) 0.0547(7) Uani 0.484(5) 1 d . . P A 2
F3' F 1.0049(7) 0.3785(6) 0.1495(5) 0.0547(7) Uani 0.484(5) 1 d . U P A 2
F4' F 0.1711(7) 0.3638(6) 0.4436(4) 0.0547(7) Uani 0.484(5) 1 d D U P A 2
F5' F 0.0757(7) 0.4027(6) 0.3456(4) 0.0547(7) Uani 0.484(5) 1 d D . P A 2
F6' F 0.1842(12) 0.2233(5) 0.3704(7) 0.0547(7) Uani 0.484(5) 1 d D . P A 2
F7' F 0.1470(8) 0.9607(7) 0.2890(5) 0.0547(7) Uani 0.484(5) 1 d . . P A 2
F8' F 0.2417(7) 0.9092(6) 0.1688(5) 0.0547(7) Uani 0.484(5) 1 d . . P A 2
F9' F 0.2647(7) 1.0261(6) 0.2571(5) 0.0547(7) Uani 0.484(5) 1 d . U P 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'
Ce Ce -0.2486 2.6331 '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'
N N 0.0061 0.0033 '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'
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
O1 Ce1 O3 130.61(8) . . ?
O1 Ce1 O5 70.66(9) . . ?
O3 Ce1 O5 143.95(8) . . ?
O1 Ce1 O2 68.39(8) . . ?
O3 Ce1 O2 71.74(8) . . ?
O5 Ce1 O2 98.12(8) . . ?
O1 Ce1 O6 130.66(8) . . ?
O3 Ce1 O6 98.73(8) . . ?
O5 Ce1 O6 67.73(8) . . ?
O2 Ce1 O6 142.20(8) . . ?
O1 Ce1 O4 71.19(9) . . ?
O3 Ce1 O4 70.41(8) . . ?
O5 Ce1 O4 141.32(9) . . ?
O2 Ce1 O4 73.41(8) . . ?
O6 Ce1 O4 139.23(8) . . ?
O1 Ce1 O7 117.64(11) . . ?
O3 Ce1 O7 74.22(9) . . ?
O5 Ce1 O7 69.77(9) . . ?
O2 Ce1 O7 71.84(9) . . ?
O6 Ce1 O7 70.37(10) . . ?
O4 Ce1 O7 136.37(8) . . ?
O1 Ce1 N1 70.79(9) . . ?
O3 Ce1 N1 134.11(9) . . ?
O5 Ce1 N1 76.43(9) . . ?
O2 Ce1 N1 138.17(9) . . ?
O6 Ce1 N1 74.68(9) . . ?
O4 Ce1 N1 85.32(8) . . ?
O7 Ce1 N1 138.28(9) . . ?
O1 Ce1 N2 120.69(9) . . ?
O3 Ce1 N2 75.90(9) . . ?
O5 Ce1 N2 121.93(8) . . ?
O2 Ce1 N2 139.92(9) . . ?
O6 Ce1 N2 65.32(9) . . ?
O4 Ce1 N2 73.91(9) . . ?
O7 Ce1 N2 120.83(11) . . ?
N1 Ce1 N2 59.88(9) . . ?
C2 O1 Ce1 137.1(2) . . ?
C4 O2 Ce1 139.1(2) . . ?
C12 O3 Ce1 133.8(2) . . ?
C14 O4 Ce1 135.3(2) . . ?
C24 O5 Ce1 138.0(2) . . ?
C22 O6 Ce1 131.6(2) . . ?
C41 O7 Ce1 133.7(2) . . ?
C31 N1 C35 118.3(3) . . ?
C31 N1 Ce1 118.6(2) . . ?
C35 N1 Ce1 123.1(2) . . ?
C40 N2 C36 118.1(3) . . ?
C40 N2 Ce1 118.6(2) . . ?
C36 N2 Ce1 122.4(2) . . ?
F1' C1 F3' 105.0(6) . . ?
F2 C1 F1 105.4(6) . . ?
F1' C1 F2' 116.3(6) . . ?
F3' C1 F2' 92.0(6) . . ?
F2 C1 F3 93.7(5) . . ?
F1 C1 F3 118.5(5) . . ?
F1' C1 C2 119.9(5) . . ?
F2 C1 C2 114.1(5) . . ?
F3' C1 C2 116.2(5) . . ?
F1 C1 C2 115.9(4) . . ?
F2' C1 C2 104.3(5) . . ?
F3 C1 C2 107.2(4) . . ?
O1 C2 C3 129.0(4) . . ?
O1 C2 C1 113.4(3) . . ?
C3 C2 C1 117.5(4) . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
O2 C4 C3 123.6(3) . . ?
O2 C4 C5 116.0(3) . . ?
C3 C4 C5 120.4(3) . . ?
C6 C5 C10 120.0(4) . . ?
C6 C5 C4 117.8(4) . . ?
C10 C5 C4 122.2(4) . . ?
C5 C6 C7 120.2(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 119.4(5) . . ?
C5 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
F4' C11 F6' 108.1(6) . . ?
F5 C11 F6 110.1(5) . . ?
F4' C11 F5' 106.4(5) . . ?
F6' C11 F5' 106.3(6) . . ?
F5 C11 F4 105.3(5) . . ?
F6 C11 F4 102.6(5) . . ?
F5 C11 C12 114.6(4) . . ?
F4' C11 C12 114.4(5) . . ?
F6' C11 C12 115.0(7) . . ?
F6 C11 C12 115.8(6) . . ?
F5' C11 C12 106.0(4) . . ?
F4 C11 C12 107.2(4) . . ?
O3 C12 C13 129.3(3) . . ?
O3 C12 C11 112.8(3) . . ?
C13 C12 C11 117.9(3) . . ?
C12 C13 C14 123.1(3) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
O4 C14 C13 125.2(3) . . ?
O4 C14 C15 116.7(3) . . ?
C13 C14 C15 118.1(3) . . ?
C20 C15 C16 120.4(4) . . ?
C20 C15 C14 118.0(4) . . ?
C16 C15 C14 121.5(4) . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.6(5) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C15 C20 C19 120.1(5) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
F7' C21 F8' 110.8(6) . . ?
F7' C21 F9' 87.6(6) . . ?
F8' C21 F9' 113.9(6) . . ?
F8 C21 F9 108.5(6) . . ?
F8 C21 F7 97.8(5) . . ?
F9 C21 F7 118.1(6) . . ?
F7' C21 C22 120.0(5) . . ?
F8' C21 C22 110.2(5) . . ?
F8 C21 C22 112.0(5) . . ?
F9' C21 C22 112.8(5) . . ?
F9 C21 C22 114.9(4) . . ?
F7 C21 C22 104.3(4) . . ?
O6 C22 C23 129.9(3) . . ?
O6 C22 C21 113.2(3) . . ?
C23 C22 C21 116.9(3) . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
O5 C24 C23 123.0(3) . . ?
O5 C24 C25 117.0(3) . . ?
C23 C24 C25 120.0(3) . . ?
C30 C25 C26 119.1(3) . . ?
C30 C25 C24 117.7(3) . . ?
C26 C25 C24 123.2(3) . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.7(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
N1 C31 C32 123.2(4) . . ?
N1 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C33 C32 C31 118.2(4) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
N1 C35 C34 121.4(4) . . ?
N1 C35 C36 117.1(3) . . ?
C34 C35 C36 121.5(4) . . ?
N2 C36 C37 121.8(4) . . ?
N2 C36 C35 116.9(3) . . ?
C37 C36 C35 121.3(4) . . ?
C38 C37 C36 118.9(4) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 118.4(4) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
N2 C40 C39 123.3(4) . . ?
N2 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
O7 C41 C42 113.8(4) . . ?
O7 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
O7 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C21 F7' F9' 50.1(5) . . ?
C21 F9' F7' 42.3(4) . . ?
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
Ce1 O1 2.443(3) . ?
Ce1 O3 2.460(2) . ?
Ce1 O5 2.463(2) . ?
Ce1 O2 2.481(2) . ?
Ce1 O6 2.490(2) . ?
Ce1 O4 2.496(2) . ?
Ce1 O7 2.570(3) . ?
Ce1 N1 2.713(3) . ?
Ce1 N2 2.730(3) . ?
O1 C2 1.238(5) . ?
O2 C4 1.252(4) . ?
O3 C12 1.266(4) . ?
O4 C14 1.267(4) . ?
O5 C24 1.254(4) . ?
O6 C22 1.256(4) . ?
O7 C41 1.426(4) . ?
N1 C31 1.344(5) . ?
N1 C35 1.345(5) . ?
N2 C40 1.341(5) . ?
N2 C36 1.345(5) . ?
C1 F1' 1.270(8) . ?
C1 F2 1.289(9) . ?
C1 F3' 1.291(8) . ?
C1 F1 1.328(8) . ?
C1 F2' 1.425(10) . ?
C1 F3 1.469(9) . ?
C1 C2 1.527(6) . ?
C2 C3 1.383(6) . ?
C3 C4 1.426(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.511(5) . ?
C5 C6 1.378(7) . ?
C5 C10 1.403(6) . ?
C6 C7 1.381(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 F5 1.283(6) . ?
C11 F4' 1.290(6) . ?
C11 F6' 1.316(7) . ?
C11 F6 1.317(7) . ?
C11 F5' 1.356(6) . ?
C11 F4 1.380(6) . ?
C11 C12 1.532(5) . ?
C12 C13 1.387(6) . ?
C13 C14 1.422(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.498(5) . ?
C15 C20 1.378(7) . ?
C15 C16 1.406(6) . ?
C16 C17 1.391(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 F7' 1.180(8) . ?
C21 F8' 1.327(10) . ?
C21 F8 1.339(9) . ?
C21 F9' 1.345(9) . ?
C21 F9 1.345(8) . ?
C21 F7 1.485(8) . ?
C21 C22 1.534(5) . ?
C22 C23 1.384(5) . ?
C23 C24 1.419(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.496(5) . ?
C25 C30 1.390(5) . ?
C25 C26 1.398(5) . ?
C26 C27 1.387(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.392(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.489(6) . ?
C36 C37 1.395(5) . ?
C37 C38 1.383(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.481(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
F7' F9' 1.752(10) . ?
