#------------------------------------------------------------------------------
#$Date: 2020-12-23 05:02:21 +0200 (Wed, 23 Dec 2020) $
#$Revision: 260105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/61/7706182.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_7706182
loop_
_publ_author_name
'Radoske, Thomas'
'Kloditz, Roger'
'Fichter, Sebastian'
'März, Juliane'
'Kaden, Peter'
'Patzschke, Michael'
'Schmidt, Moritz'
'Stumpf, Thorsten'
'Walter, Olaf'
'Ikeda-Ohno, Atsushi'
_publ_section_title
;
 Systematic comparison of the structure of homoleptic tetradentate
 N₂O₂-type Schiff base complexes of tetravalent
 f-elements (M(IV) = Ce, Th, U, Np, and Pu) in solid state and in
 solution.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17559
_journal_page_last               17570
_journal_paper_doi               10.1039/d0dt03405c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H32 Ce N4 O4'
_chemical_formula_sum            'C34 H32 Ce N4 O4'
_chemical_formula_weight         700.75
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2018-10-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_audit_update_record
;
2019-12-09 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.250(2)
_cell_angle_beta                 100.909(2)
_cell_angle_gamma                97.822(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5959(7)
_cell_length_b                   13.3829(10)
_cell_length_c                   13.4915(10)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.367
_cell_measurement_theta_min      2.457
_cell_volume                     1457.0(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.457
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.8818
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1210 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.9123. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       irregular
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.725
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²+1.7121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5296
_reflns_number_total             5963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03405c2.cif
_cod_data_source_block           mo_cesalpn2_0m
_cod_original_cell_volume        1457.03(19)
_cod_database_code               7706182
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C25(H25a,H25b), C9(H9a,H9b), C10(H10a,H10b), C27(H27a,H27b),
 C26(H26a,H26b)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C28(H28), C22(H22), C7(H7), C16(H16), C5(H5), C20(H20), C33(H33),
 C2(H2), C19(H19), C31(H31), C30(H30), C3(H3), C4(H4), C24(H24), C32(H32),
 C14(H14), C21(H21), C13(H13), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.00641(2) 0.24770(2) 0.24460(2) 0.01201(5) Uani 1 1 d . . . . .
O3 O 0.1766(2) 0.30181(14) 0.15562(14) 0.0178(4) Uani 1 1 d . . . . .
O2 O 0.0259(2) 0.08195(14) 0.23152(14) 0.0179(4) Uani 1 1 d . . . . .
O4 O -0.2421(2) 0.19512(14) 0.25907(14) 0.0188(4) Uani 1 1 d . . . . .
N1 N -0.1632(3) 0.35242(17) 0.14362(16) 0.0157(4) Uani 1 1 d . . . . .
O1 O 0.0632(2) 0.41413(14) 0.33390(14) 0.0193(4) Uani 1 1 d . . . . .
N3 N 0.3026(3) 0.25947(17) 0.34512(16) 0.0159(4) Uani 1 1 d . . . . .
N4 N 0.0111(3) 0.23915(17) 0.43411(16) 0.0163(5) Uani 1 1 d . . . . .
N2 N -0.1180(3) 0.13570(17) 0.05252(16) 0.0160(4) Uani 1 1 d . . . . .
C11 C -0.1643(3) 0.0358(2) 0.02099(19) 0.0159(5) Uani 1 1 d . . . . .
H11 H -0.2009 0.0064 -0.0523 0.019 Uiso 1 1 calc R . . . .
C6 C 0.0057(3) 0.5265(2) 0.2229(2) 0.0159(5) Uani 1 1 d . . . . .
C34 C -0.3080(3) 0.1224(2) 0.2982(2) 0.0173(5) Uani 1 1 d . . . . .
C8 C -0.3130(3) 0.2936(2) 0.06799(19) 0.0154(5) Uani 1 1 d . . . . .
H8A H -0.3889 0.3417 0.0579 0.019 Uiso 1 1 calc R . . . .
H8B H -0.3644 0.2392 0.0965 0.019 Uiso 1 1 calc R . . . .
C28 C -0.0901(3) 0.1786(2) 0.4629(2) 0.0184(6) Uani 1 1 d . . . . .
H28 H -0.0669 0.1784 0.5346 0.022 Uiso 1 1 calc R . . . .
C25 C 0.3255(3) 0.1969(2) 0.42094(19) 0.0171(5) Uani 1 1 d . . . . .
H25A H 0.4371 0.1833 0.4316 0.021 Uiso 1 1 calc R . . . .
H25B H 0.2506 0.1287 0.3929 0.021 Uiso 1 1 calc R . . . .
C12 C -0.1659(3) -0.0364(2) 0.0871(2) 0.0160(5) Uani 1 1 d . . . . .
C9 C -0.2804(3) 0.2422(2) -0.03703(19) 0.0173(5) Uani 1 1 d . . . . .
H9A H -0.2695 0.2952 -0.0771 0.021 Uiso 1 1 calc R . . . .
H9B H -0.3745 0.1870 -0.0770 0.021 Uiso 1 1 calc R . . . .
C10 C -0.1289(3) 0.1937(2) -0.02824(19) 0.0153(5) Uani 1 1 d . . . . .
H10A H -0.1311 0.1458 -0.0965 0.018 Uiso 1 1 calc R . . . .
H10B H -0.0323 0.2497 -0.0105 0.018 Uiso 1 1 calc R . . . .
C22 C 0.5710(3) 0.4617(2) 0.2875(2) 0.0202(6) Uani 1 1 d . . . . .
H22 H 0.6599 0.4648 0.3427 0.024 Uiso 1 1 calc R . . . .
C7 C -0.1287(3) 0.4503(2) 0.14940(19) 0.0169(5) Uani 1 1 d . . . . .
H7 H -0.1974 0.4759 0.1011 0.020 Uiso 1 1 calc R . . . .
C27 C 0.1475(3) 0.3053(2) 0.51639(19) 0.0179(5) Uani 1 1 d . . . . .
H27A H 0.1150 0.3196 0.5841 0.022 Uiso 1 1 calc R . . . .
H27B H 0.1760 0.3729 0.5000 0.022 Uiso 1 1 calc R . . . .
C16 C -0.0849(3) -0.0826(2) 0.2493(2) 0.0190(6) Uani 1 1 d . . . . .
H16 H -0.0236 -0.0657 0.3193 0.023 Uiso 1 1 calc R . . . .
C23 C 0.4344(3) 0.3835(2) 0.2656(2) 0.0168(5) Uani 1 1 d . . . . .
C5 C 0.0405(3) 0.6250(2) 0.2053(2) 0.0196(6) Uani 1 1 d . . . . .
H5 H -0.0218 0.6395 0.1459 0.024 Uiso 1 1 calc R . . . .
C18 C 0.3062(3) 0.3754(2) 0.1802(2) 0.0156(5) Uani 1 1 d . . . . .
C20 C 0.4532(3) 0.5271(2) 0.1459(2) 0.0221(6) Uani 1 1 d . . . . .
H20 H 0.4587 0.5765 0.1056 0.027 Uiso 1 1 calc R . . . .
C33 C -0.4543(3) 0.0566(2) 0.2420(2) 0.0204(6) Uani 1 1 d . . . . .
H33 H -0.5053 0.0650 0.1763 0.024 Uiso 1 1 calc R . . . .
C2 C 0.2174(3) 0.5848(2) 0.3802(2) 0.0206(6) Uani 1 1 d . . . . .
H2 H 0.2780 0.5722 0.4413 0.025 Uiso 1 1 calc R . . . .
C19 C 0.3189(3) 0.4475(2) 0.1199(2) 0.0197(6) Uani 1 1 d . . . . .
H19 H 0.2350 0.4418 0.0608 0.024 Uiso 1 1 calc R . . . .
C31 C -0.4545(3) -0.0331(2) 0.3769(2) 0.0219(6) Uani 1 1 d . . . . .
H31 H -0.5031 -0.0868 0.4028 0.026 Uiso 1 1 calc R . . . .
C30 C -0.3129(3) 0.0329(2) 0.4350(2) 0.0210(6) Uani 1 1 d . . . . .
H30 H -0.2662 0.0255 0.5020 0.025 Uiso 1 1 calc R . . . .
C3 C 0.2517(3) 0.6806(2) 0.3596(2) 0.0215(6) Uani 1 1 d . . . . .
H3 H 0.3370 0.7328 0.4059 0.026 Uiso 1 1 calc R . . . .
C4 C 0.1631(3) 0.7016(2) 0.2719(2) 0.0211(6) Uani 1 1 d . . . . .
H4 H 0.1866 0.7679 0.2582 0.025 Uiso 1 1 calc R . . . .
C24 C 0.4302(3) 0.3134(2) 0.33362(19) 0.0177(5) Uani 1 1 d . . . . .
H24 H 0.5307 0.3070 0.3729 0.021 Uiso 1 1 calc R . . . .
C32 C -0.5250(4) -0.0202(2) 0.2810(2) 0.0228(6) Uani 1 1 d . . . . .
H32 H -0.6233 -0.0648 0.2413 0.027 Uiso 1 1 calc R . . . .
C14 C -0.2722(3) -0.2067(2) 0.1040(2) 0.0222(6) Uani 1 1 d . . . . .
H14 H -0.3393 -0.2737 0.0749 0.027 Uiso 1 1 calc R . . . .
C21 C 0.5785(3) 0.5349(2) 0.2296(2) 0.0220(6) Uani 1 1 d . . . . .
H21 H 0.6692 0.5901 0.2475 0.026 Uiso 1 1 calc R . . . .
C13 C -0.2607(3) -0.1365(2) 0.0444(2) 0.0201(6) Uani 1 1 d . . . . .
H13 H -0.3179 -0.1561 -0.0268 0.024 Uiso 1 1 calc R . . . .
C1 C 0.0938(3) 0.5052(2) 0.3121(2) 0.0165(5) Uani 1 1 d . . . . .
C17 C -0.0722(3) -0.0088(2) 0.19038(19) 0.0157(5) Uani 1 1 d . . . . .
C29 C -0.2368(3) 0.1104(2) 0.3966(2) 0.0170(5) Uani 1 1 d . . . . .
C15 C -0.1846(3) -0.1786(2) 0.2072(2) 0.0218(6) Uani 1 1 d . . . . .
H15 H -0.1936 -0.2264 0.2490 0.026 Uiso 1 1 calc R . . . .
C26 C 0.2949(3) 0.2530(2) 0.52608(19) 0.0187(6) Uani 1 1 d . . . . .
H26A H 0.2809 0.2018 0.5677 0.022 Uiso 1 1 calc R . . . .
H26B H 0.3913 0.3069 0.5649 0.022 Uiso 1 1 calc R . . . .
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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ce1 O2 104.41(7) . . ?
O3 Ce1 O4 151.07(7) . . ?
O3 Ce1 N1 79.45(7) . . ?
O3 Ce1 O1 83.20(7) . . ?
O3 Ce1 N3 70.28(7) . . ?
O3 Ce1 N4 137.94(7) . . ?
O3 Ce1 N2 76.41(7) . . ?
O2 Ce1 N1 137.80(7) . . ?
O2 Ce1 N3 76.62(7) . . ?
O2 Ce1 N4 79.52(7) . . ?
O2 Ce1 N2 70.00(6) . . ?
O4 Ce1 O2 83.77(7) . . ?
O4 Ce1 N1 76.30(7) . . ?
O4 Ce1 N3 138.38(6) . . ?
O4 Ce1 N4 70.43(7) . . ?
O4 Ce1 N2 80.71(7) . . ?
N1 Ce1 N3 139.93(7) . . ?
N1 Ce1 N4 125.72(6) . . ?
N1 Ce1 N2 70.31(7) . . ?
O1 Ce1 O2 151.05(7) . . ?
O1 Ce1 O4 103.16(7) . . ?
O1 Ce1 N1 70.70(7) . . ?
O1 Ce1 N3 80.01(7) . . ?
O1 Ce1 N4 76.61(7) . . ?
O1 Ce1 N2 138.53(7) . . ?
N3 Ce1 N2 124.26(6) . . ?
N4 Ce1 N3 70.11(7) . . ?
N4 Ce1 N2 139.91(7) . . ?
C18 O3 Ce1 133.87(15) . . ?
C17 O2 Ce1 135.58(16) . . ?
C34 O4 Ce1 133.75(16) . . ?
C8 N1 Ce1 116.96(15) . . ?
C7 N1 Ce1 126.86(17) . . ?
C7 N1 C8 116.1(2) . . ?
C1 O1 Ce1 136.08(16) . . ?
C25 N3 Ce1 116.74(16) . . ?
C24 N3 Ce1 126.53(17) . . ?
C24 N3 C25 116.7(2) . . ?
C28 N4 Ce1 126.04(17) . . ?
C28 N4 C27 116.7(2) . . ?
C27 N4 Ce1 117.18(15) . . ?
C11 N2 Ce1 127.19(17) . . ?
C11 N2 C10 117.0(2) . . ?
C10 N2 Ce1 115.77(16) . . ?
N2 C11 H11 116.9 . . ?
N2 C11 C12 126.2(2) . . ?
C12 C11 H11 116.9 . . ?
C5 C6 C7 118.0(2) . . ?
C5 C6 C1 119.7(3) . . ?
C1 C6 C7 122.2(2) . . ?
O4 C34 C33 119.7(2) . . ?
O4 C34 C29 121.6(2) . . ?
C33 C34 C29 118.7(2) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
N1 C8 C9 111.7(2) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
N4 C28 H28 116.9 . . ?
N4 C28 C29 126.2(2) . . ?
C29 C28 H28 116.9 . . ?
N3 C25 H25A 109.4 . . ?
N3 C25 H25B 109.4 . . ?
N3 C25 C26 111.2(2) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 C17 120.0(2) . . ?
C17 C12 C11 121.8(2) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 113.8(2) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
N2 C10 C9 111.2(2) . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(3) . . ?
N1 C7 C6 126.6(2) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
N4 C27 H27A 109.3 . . ?
N4 C27 H27B 109.3 . . ?
N4 C27 C26 111.6(2) . . ?
H27A C27 H27B 108.0 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(3) . . ?
C22 C23 C18 119.6(2) . . ?
C22 C23 C24 118.0(2) . . ?
C18 C23 C24 122.4(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
O3 C18 C23 121.6(2) . . ?
O3 C18 C19 119.7(2) . . ?
C19 C18 C23 118.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C3 C2 H2 119.5 . . ?
C3 C2 C1 120.9(3) . . ?
C1 C2 H2 119.5 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N3 C24 C23 125.7(2) . . ?
N3 C24 H24 117.1 . . ?
C23 C24 H24 117.1 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
O1 C1 C6 122.2(2) . . ?
O1 C1 C2 119.6(2) . . ?
C6 C1 C2 118.1(2) . . ?
O2 C17 C12 122.0(2) . . ?
O2 C17 C16 120.1(2) . . ?
C16 C17 C12 117.8(2) . . ?
C34 C29 C28 122.6(2) . . ?
C30 C29 C34 119.3(3) . . ?
C30 C29 C28 118.0(2) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 C25 114.1(2) . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
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 O3 2.2090(17) . ?
Ce1 O2 2.2165(17) . ?
Ce1 O4 2.2156(18) . ?
Ce1 N1 2.574(2) . ?
Ce1 O1 2.2140(18) . ?
Ce1 N3 2.613(2) . ?
Ce1 N4 2.578(2) . ?
Ce1 N2 2.615(2) . ?
O3 C18 1.316(3) . ?
O2 C17 1.315(3) . ?
O4 C34 1.321(3) . ?
N1 C8 1.476(3) . ?
N1 C7 1.285(3) . ?
O1 C1 1.322(3) . ?
N3 C25 1.466(3) . ?
N3 C24 1.284(3) . ?
N4 C28 1.283(3) . ?
N4 C27 1.471(3) . ?
N2 C11 1.287(3) . ?
N2 C10 1.473(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.458(4) . ?
C6 C7 1.462(4) . ?
C6 C5 1.396(4) . ?
C6 C1 1.405(4) . ?
C34 C33 1.401(4) . ?
C34 C29 1.407(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.452(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.534(3) . ?
C12 C13 1.401(4) . ?
C12 C17 1.409(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.529(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.398(4) . ?
C22 C21 1.388(4) . ?
C7 H7 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.527(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(4) . ?
C16 C15 1.375(4) . ?
C23 C18 1.408(4) . ?
C23 C24 1.457(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(4) . ?
C18 C19 1.403(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(4) . ?
C20 C21 1.379(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.379(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C2 C1 1.408(4) . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.380(4) . ?
C31 C32 1.380(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.402(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C24 H24 0.9500 . ?
C32 H32 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.375(4) . ?
C14 C15 1.391(4) . ?
C21 H21 0.9500 . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
