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#$Date: 2025-03-04 20:18:36 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134141.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_7134141
loop_
_publ_author_name
'Gremillion, Alexander J.'
'Kumar, Hemant'
'Del Rosal, Iker'
'Kelley, Steven P.'
'Maron, Laurent'
'Gessner, Viktoria H.'
'Walensky, Justin R.'
_publ_section_title
;
 Cerium(III) yldiide complexes with divergent CO reactivity.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              752
_journal_page_last               755
_journal_paper_doi               10.1039/d4cc04562a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C68 H80 Ce2 O2 P2 S2'
_chemical_formula_sum            'C68 H80 Ce2 O2 P2 S2'
_chemical_formula_weight         1335.62
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                115.1891(16)
_cell_angle_beta                 99.9137(17)
_cell_angle_gamma                101.7517(17)
_cell_formula_units_Z            1
_cell_length_a                   12.0893(6)
_cell_length_b                   12.1740(6)
_cell_length_c                   12.3858(6)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.20
_cell_volume                     1544.50(14)
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7345
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.887
_diffrn_reflns_theta_min         1.945
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  0.745618
_exptl_absorpt_correction_T_min  0.625620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       needle
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.591
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0611
_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)+(0.0203P)²+8.6768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6116
_reflns_number_total             7345
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04562a3.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7134138--7134142.cif.'
_cod_original_cell_volume        1544.49(13)
_cod_database_code               7134141
_shelx_shelxl_version_number     2019/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.938
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 0.23992(3) 0.13025(3) 0.22876(3) 0.01761(11) Uani 1 1 d . . . . .
P1 P 0.22937(13) 0.35876(14) 0.12696(14) 0.0185(3) Uani 1 1 d . . . . .
S1 S 0.36994(13) 0.38000(14) 0.25269(14) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.4514(5) 0.0913(6) 0.1831(6) 0.0269(14) Uani 1 1 d . . . . .
O1 O -0.0410(3) 0.0377(4) -0.1006(4) 0.0251(9) Uani 1 1 d . . . . .
C2 C 0.3761(5) 0.0553(6) 0.0652(6) 0.0255(13) Uani 1 1 d . . . . .
C3 C 0.2848(5) -0.0562(6) 0.0311(6) 0.0237(13) Uani 1 1 d . . . . .
C4 C 0.3045(5) -0.0903(6) 0.1265(6) 0.0228(12) Uani 1 1 d . . . . .
C5 C 0.4087(5) -0.0006(6) 0.2195(6) 0.0267(13) Uani 1 1 d . . . . .
C6 C 0.5674(6) 0.1980(7) 0.2499(8) 0.0428(19) Uani 1 1 d . . . . .
H6A H 0.576476 0.247930 0.205568 0.064 Uiso 1 1 calc R U . . .
H6B H 0.632579 0.161715 0.251965 0.064 Uiso 1 1 calc R U . . .
H6C H 0.568468 0.253469 0.335331 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3979(7) 0.1169(7) -0.0156(7) 0.0401(18) Uani 1 1 d . . . . .
H7A H 0.326529 0.084631 -0.085276 0.060 Uiso 1 1 calc R U . . .
H7B H 0.463544 0.096385 -0.048050 0.060 Uiso 1 1 calc R U . . .
H7C H 0.417649 0.209754 0.034266 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1884(6) -0.1336(7) -0.0914(6) 0.0362(16) Uani 1 1 d . . . . .
H8A H 0.125518 -0.192117 -0.083450 0.054 Uiso 1 1 calc R U . . .
H8B H 0.221043 -0.182809 -0.156577 0.054 Uiso 1 1 calc R U . . .
H8C H 0.155975 -0.076093 -0.113852 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2306(6) -0.2096(6) 0.1229(7) 0.0365(16) Uani 1 1 d . . . . .
H9A H 0.270918 -0.220374 0.191742 0.055 Uiso 1 1 calc R U . . .
H9B H 0.219974 -0.284271 0.043335 0.055 Uiso 1 1 calc R U . . .
H9C H 0.153229 -0.200997 0.131272 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4811(7) -0.0151(8) 0.3233(7) 0.0436(19) Uani 1 1 d . . . . .
H10A H 0.523945 0.069541 0.394606 0.065 Uiso 1 1 calc R U . . .
H10B H 0.537752 -0.058853 0.292866 0.065 Uiso 1 1 calc R U . . .
H10C H 0.428395 -0.065238 0.349134 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1117(5) 0.1233(7) 0.3953(6) 0.0298(15) Uani 1 1 d . . . . .
C12 C 0.1299(6) 0.2480(7) 0.4128(5) 0.0290(14) Uani 1 1 d . . . . .
C13 C 0.2532(6) 0.3150(6) 0.4723(5) 0.0259(13) Uani 1 1 d . . . . .
C14 C 0.3090(5) 0.2292(6) 0.4878(5) 0.0227(12) Uani 1 1 d . . . . .
C15 C 0.2207(5) 0.1099(6) 0.4399(5) 0.0231(13) Uani 1 1 d . . . . .
C16 C -0.0073(6) 0.0229(9) 0.3476(7) 0.051(2) Uani 1 1 d . . . . .
H16A H -0.062392 0.035322 0.288949 0.077 Uiso 1 1 calc R U . . .
H16B H -0.038072 0.030618 0.417833 0.077 Uiso 1 1 calc R U . . .
H16C H 0.001313 -0.062165 0.304963 0.077 Uiso 1 1 calc R U . . .
C17 C 0.0393(7) 0.3090(9) 0.3887(7) 0.046(2) Uani 1 1 d . . . . .
H17A H 0.050265 0.331737 0.323372 0.069 Uiso 1 1 calc R U . . .
H17B H 0.048431 0.386205 0.465396 0.069 Uiso 1 1 calc R U . . .
H17C H -0.039965 0.248903 0.361374 0.069 Uiso 1 1 calc R U . . .
C18 C 0.3085(7) 0.4562(6) 0.5271(6) 0.0385(17) Uani 1 1 d . . . . .
H18A H 0.392663 0.474992 0.532724 0.058 Uiso 1 1 calc R U . . .
H18B H 0.299372 0.499685 0.610697 0.058 Uiso 1 1 calc R U . . .
H18C H 0.269524 0.486206 0.473785 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4372(6) 0.2644(6) 0.5550(6) 0.0336(15) Uani 1 1 d . . . . .
H19A H 0.452139 0.191777 0.563348 0.050 Uiso 1 1 calc R U . . .
H19B H 0.456807 0.337815 0.638060 0.050 Uiso 1 1 calc R U . . .
H19C H 0.486246 0.286469 0.507491 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2360(7) -0.0028(7) 0.4536(7) 0.0365(16) Uani 1 1 d . . . . .
H20A H 0.189260 -0.081535 0.376905 0.055 Uiso 1 1 calc R U . . .
H20B H 0.209241 -0.002838 0.523916 0.055 Uiso 1 1 calc R U . . .
H20C H 0.319627 0.002146 0.469035 0.055 Uiso 1 1 calc R U . . .
C21 C 0.1325(5) 0.2083(6) 0.0616(6) 0.0233(13) Uani 1 1 d . . . . .
C22 C 0.0438(5) 0.1251(5) -0.0229(5) 0.0179(11) Uani 1 1 d . . . . .
C23 C 0.1541(5) 0.4738(5) 0.1961(6) 0.0223(12) Uani 1 1 d . . . . .
C24 C 0.0413(6) 0.4568(7) 0.1323(7) 0.0347(16) Uani 1 1 d . . . . .
H24 H 0.004451 0.386615 0.050829 0.042 Uiso 1 1 calc R U . . .
C25 C -0.0184(6) 0.5416(7) 0.1863(8) 0.0432(19) Uani 1 1 d . . . . .
H25 H -0.096527 0.528453 0.142130 0.052 Uiso 1 1 calc R U . . .
C26 C 0.0344(7) 0.6450(7) 0.3038(7) 0.0423(18) Uani 1 1 d . . . . .
H26 H -0.007366 0.702480 0.340437 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1478(7) 0.6648(7) 0.3679(7) 0.0379(17) Uani 1 1 d . . . . .
H27 H 0.184286 0.736163 0.448743 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2094(6) 0.5805(6) 0.3145(6) 0.0314(15) Uani 1 1 d . . . . .
H28 H 0.288251 0.595102 0.358072 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2719(5) 0.3923(6) 0.0087(6) 0.0244(13) Uani 1 1 d . . . . .
C30 C 0.2373(6) 0.3016(7) -0.1154(6) 0.0319(15) Uani 1 1 d . . . . .
H30 H 0.188187 0.217617 -0.142487 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2757(7) 0.3351(9) -0.2014(7) 0.0454(19) Uani 1 1 d . . . . .
H31 H 0.252500 0.273373 -0.287064 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3466(7) 0.4567(9) -0.1621(9) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.372942 0.478584 -0.220386 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3790(7) 0.5458(8) -0.0394(9) 0.049(2) Uani 1 1 d . . . . .
H33 H 0.426437 0.630147 -0.013427 0.059 Uiso 1 1 calc R U . . .
C34 C 0.3445(6) 0.5162(7) 0.0474(7) 0.0364(16) Uani 1 1 d . . . . .
H34 H 0.369535 0.578876 0.132916 0.044 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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'
P P 0.1023 0.0942 '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 C3 75.06(16) 2 . ?
O1 Ce1 C15 91.44(15) 2 . ?
C3 Ce1 C15 122.43(18) . . ?
O1 Ce1 C4 78.47(16) 2 . ?
C3 Ce1 C4 29.43(17) . . ?
C15 Ce1 C4 93.44(18) . . ?
O1 Ce1 C14 119.31(16) 2 . ?
C3 Ce1 C14 134.99(17) . . ?
C15 Ce1 C14 29.55(17) . . ?
C4 Ce1 C14 107.32(17) . . ?
O1 Ce1 C2 101.46(16) 2 . ?
C3 Ce1 C2 29.27(18) . . ?
C15 Ce1 C2 134.43(18) . . ?
C4 Ce1 C2 48.34(18) . . ?
C14 Ce1 C2 127.88(18) . . ?
O1 Ce1 C1 122.39(16) 2 . ?
C3 Ce1 C1 48.17(18) . . ?
C15 Ce1 C1 109.18(19) . . ?
C4 Ce1 C1 48.17(18) . . ?
C14 Ce1 C1 98.73(18) . . ?
C2 Ce1 C1 29.18(18) . . ?
O1 Ce1 C11 72.71(16) 2 . ?
C3 Ce1 C11 133.52(19) . . ?
C15 Ce1 C11 29.25(18) . . ?
C4 Ce1 C11 110.5(2) . . ?
C14 Ce1 C11 48.13(17) . . ?
C2 Ce1 C11 158.7(2) . . ?
C1 Ce1 C11 138.2(2) . . ?
O1 Ce1 C5 106.80(16) 2 . ?
C3 Ce1 C5 48.05(18) . . ?
C15 Ce1 C5 86.43(18) . . ?
C4 Ce1 C5 29.05(17) . . ?
C14 Ce1 C5 87.74(18) . . ?
C2 Ce1 C5 48.01(18) . . ?
C1 Ce1 C5 29.10(19) . . ?
C11 Ce1 C5 113.0(2) . . ?
O1 Ce1 C12 87.37(17) 2 . ?
C3 Ce1 C12 160.42(19) . . ?
C15 Ce1 C12 48.18(18) . . ?
C4 Ce1 C12 138.94(19) . . ?
C14 Ce1 C12 48.19(17) . . ?
C2 Ce1 C12 170.30(19) . . ?
C1 Ce1 C12 145.74(18) . . ?
C11 Ce1 C12 28.8(2) . . ?
C5 Ce1 C12 133.33(18) . . ?
O1 Ce1 C13 116.10(16) 2 . ?
C3 Ce1 C13 162.96(17) . . ?
C15 Ce1 C13 48.08(18) . . ?
C4 Ce1 C13 136.27(17) . . ?
C14 Ce1 C13 28.98(17) . . ?
C2 Ce1 C13 142.43(19) . . ?
C1 Ce1 C13 117.49(18) . . ?
C11 Ce1 C13 47.61(19) . . ?
C5 Ce1 C13 114.93(18) . . ?
C12 Ce1 C13 29.14(18) . . ?
O1 Ce1 C21 73.75(15) 2 . ?
C3 Ce1 C21 88.99(18) . . ?
C15 Ce1 C21 141.00(18) . . ?
C4 Ce1 C21 117.53(17) . . ?
C14 Ce1 C21 135.11(18) . . ?
C2 Ce1 C21 84.38(18) . . ?
C1 Ce1 C21 109.19(19) . . ?
C11 Ce1 C21 112.52(19) . . ?
C5 Ce1 C21 132.13(18) . . ?
C12 Ce1 C21 94.38(18) . . ?
C13 Ce1 C21 106.20(17) . . ?
C21 P1 C29 110.9(3) . . ?
C21 P1 C23 108.9(3) . . ?
C29 P1 C23 104.2(3) . . ?
C21 P1 S1 110.3(2) . . ?
C29 P1 S1 111.1(2) . . ?
C23 P1 S1 111.4(2) . . ?
P1 S1 Ce1 87.80(6) . . ?
C2 C1 C5 108.2(5) . . ?
C2 C1 C6 125.7(6) . . ?
C5 C1 C6 125.5(6) . . ?
C2 C1 Ce1 75.3(3) . . ?
C5 C1 Ce1 76.3(3) . . ?
C6 C1 Ce1 121.6(4) . . ?
C22 O1 Ce1 168.1(4) . 2 ?
C3 C2 C1 107.6(5) . . ?
C3 C2 C7 126.3(6) . . ?
C1 C2 C7 125.7(6) . . ?
C3 C2 Ce1 74.2(3) . . ?
C1 C2 Ce1 75.5(3) . . ?
C7 C2 Ce1 121.5(4) . . ?
C2 C3 C4 108.3(5) . . ?
C2 C3 C8 126.2(6) . . ?
C4 C3 C8 125.3(6) . . ?
C2 C3 Ce1 76.5(3) . . ?
C4 C3 Ce1 75.7(3) . . ?
C8 C3 Ce1 118.4(4) . . ?
C5 C4 C3 108.0(5) . . ?
C5 C4 C9 126.5(6) . . ?
C3 C4 C9 125.3(6) . . ?
C5 C4 Ce1 77.2(3) . . ?
C3 C4 Ce1 74.9(3) . . ?
C9 C4 Ce1 117.9(4) . . ?
C4 C5 C1 107.8(5) . . ?
C4 C5 C10 126.7(6) . . ?
C1 C5 C10 123.8(6) . . ?
C4 C5 Ce1 73.8(3) . . ?
C1 C5 Ce1 74.6(3) . . ?
C10 C5 Ce1 129.0(4) . . ?
C12 C11 C15 109.2(5) . . ?
C12 C11 C16 125.4(7) . . ?
C15 C11 C16 125.2(7) . . ?
C12 C11 Ce1 77.0(4) . . ?
C15 C11 Ce1 74.2(3) . . ?
C16 C11 Ce1 119.8(4) . . ?
C11 C12 C13 107.2(5) . . ?
C11 C12 C17 128.3(6) . . ?
C13 C12 C17 124.2(7) . . ?
C11 C12 Ce1 74.2(4) . . ?
C13 C12 Ce1 75.7(3) . . ?
C17 C12 Ce1 120.8(4) . . ?
C14 C13 C12 108.1(6) . . ?
C14 C13 C18 126.1(6) . . ?
C12 C13 C18 125.1(6) . . ?
C14 C13 Ce1 73.6(3) . . ?
C12 C13 Ce1 75.2(3) . . ?
C18 C13 Ce1 124.8(4) . . ?
C13 C14 C15 107.8(5) . . ?
C13 C14 C19 124.9(6) . . ?
C15 C14 C19 127.0(6) . . ?
C13 C14 Ce1 77.4(3) . . ?
C15 C14 Ce1 74.3(3) . . ?
C19 C14 Ce1 119.1(4) . . ?
C11 C15 C14 107.7(6) . . ?
C11 C15 C20 125.2(6) . . ?
C14 C15 C20 126.4(6) . . ?
C11 C15 Ce1 76.6(3) . . ?
C14 C15 Ce1 76.1(3) . . ?
C20 C15 Ce1 121.3(4) . . ?
C22 C21 P1 147.7(5) . . ?
C22 C21 Ce1 114.2(4) . . ?
P1 C21 Ce1 98.1(2) . . ?
O1 C22 C21 174.5(6) . . ?
C24 C23 C28 119.4(6) . . ?
C24 C23 P1 120.0(5) . . ?
C28 C23 P1 120.7(5) . . ?
C23 C24 C25 120.3(7) . . ?
C26 C25 C24 120.6(7) . . ?
C27 C26 C25 119.9(7) . . ?
C26 C27 C28 120.2(7) . . ?
C27 C28 C23 119.6(7) . . ?
C30 C29 C34 119.8(6) . . ?
C30 C29 P1 122.7(5) . . ?
C34 C29 P1 117.5(5) . . ?
C29 C30 C31 119.1(7) . . ?
C32 C31 C30 120.4(7) . . ?
C33 C32 C31 119.9(7) . . ?
C32 C33 C34 121.4(8) . . ?
C33 C34 C29 119.4(7) . . ?
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 2.531(4) 2 ?
Ce1 C3 2.770(6) . ?
Ce1 C15 2.773(6) . ?
Ce1 C4 2.779(6) . ?
Ce1 C14 2.796(6) . ?
Ce1 C2 2.798(6) . ?
Ce1 C1 2.800(5) . ?
Ce1 C11 2.804(6) . ?
Ce1 C5 2.822(6) . ?
Ce1 C12 2.839(6) . ?
Ce1 C13 2.845(6) . ?
Ce1 C21 2.851(6) . ?
P1 C21 1.709(6) . ?
P1 C29 1.805(6) . ?
P1 C23 1.813(6) . ?
P1 S1 1.987(2) . ?
C1 C2 1.410(9) . ?
C1 C5 1.413(9) . ?
C1 C6 1.511(9) . ?
O1 C22 1.205(7) . ?
C2 C3 1.407(9) . ?
C2 C7 1.511(9) . ?
C3 C4 1.409(8) . ?
C3 C8 1.508(9) . ?
C4 C5 1.405(8) . ?
C4 C9 1.520(9) . ?
C5 C10 1.522(9) . ?
C11 C12 1.403(10) . ?
C11 C15 1.409(9) . ?
C11 C16 1.513(9) . ?
C12 C13 1.430(9) . ?
C12 C17 1.499(9) . ?
C13 C14 1.413(8) . ?
C13 C18 1.498(9) . ?
C14 C15 1.420(8) . ?
C14 C19 1.503(8) . ?
C15 C20 1.495(9) . ?
C21 C22 1.241(8) . ?
C23 C24 1.379(9) . ?
C23 C28 1.405(9) . ?
C24 C25 1.385(10) . ?
C25 C26 1.380(11) . ?
C26 C27 1.377(10) . ?
C27 C28 1.397(9) . ?
C29 C30 1.380(9) . ?
C29 C34 1.406(9) . ?
C30 C31 1.407(10) . ?
C31 C32 1.374(12) . ?
C32 C33 1.364(12) . ?
C33 C34 1.372(10) . ?
