#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301117.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_4301117
loop_
_publ_author_name
'Thérèse Arliguie'
'Lotfi Belkhiri'
'Salah-Eddine Bouaoud'
'Pierre Thuéry'
'Claude Villiers'
'Abdou Boucekkine'
'Michel Ephritikhine'
_publ_section_title
;
Lanthanide(III) and Actinide(III) Complexes [M(BH4)2(THF)5][BPh4] and
[M(BH4)2(18-crown-6)][BPh4] (M = Nd, Ce, U): Synthesis, Crystal Structure,
and Density Functional Theory Investigation of the Covalent Contribution to
Metal-Borohydride Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              221
_journal_page_last               230
_journal_paper_doi               10.1021/ic801685v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C48 H76 B3 Ce O5 S'
_chemical_formula_weight         937.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.434(2)
_cell_angle_beta                 101.694(3)
_cell_angle_gamma                100.072(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4292(3)
_cell_length_b                   14.9752(3)
_cell_length_c                   15.4239(4)
_cell_measurement_reflns_used    75230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.93
_cell_volume                     2399.52(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and three ω scans with 2° steps'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            75230
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.926
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9058
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0950P)²+12.5278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                8644
_reflns_number_total             9058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801685v_si_002_2.cif
_cod_data_source_block           3.C~4~H~8~S
_cod_database_code               4301117
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce 0.74638(2) 0.90519(2) 0.59386(2) 0.02360(12) Uani 1 1 d . . .
B1 B 0.9717(5) 1.0082(5) 0.6869(5) 0.0320(13) Uani 1 1 d . . .
H1 H 0.9204 1.0543 0.6691 0.038 Uiso 1 1 d R . .
H2 H 0.9487 0.9371 0.6086 0.038 Uiso 1 1 d R . .
H3 H 0.9285 0.9722 0.7280 0.038 Uiso 1 1 d R . .
H4 H 1.0693 1.0413 0.7171 0.038 Uiso 1 1 d R . .
B2 B 0.5176(6) 0.8111(5) 0.4963(5) 0.0309(13) Uani 1 1 d . . .
H5 H 0.5583 0.7672 0.5313 0.037 Uiso 1 1 d R . .
H6 H 0.5639 0.8077 0.4371 0.037 Uiso 1 1 d R . .
H7 H 0.5413 0.8971 0.5614 0.037 Uiso 1 1 d R . .
H8 H 0.4256 0.7648 0.4563 0.037 Uiso 1 1 d R . .
B3 B 0.7606(7) 0.3320(5) 0.1846(5) 0.0363(15) Uani 1 1 d . . .
O1 O 0.7500(3) 0.9943(3) 0.4860(3) 0.0276(8) Uani 1 1 d . . .
O2 O 0.7699(3) 0.7740(3) 0.4295(3) 0.0316(8) Uani 1 1 d . . .
O3 O 0.7958(3) 0.7565(3) 0.6118(3) 0.0295(8) Uani 1 1 d . . .
O4 O 0.6914(3) 0.9072(3) 0.7433(3) 0.0313(8) Uani 1 1 d . . .
O5 O 0.7184(4) 1.0796(3) 0.7025(3) 0.0377(10) Uani 1 1 d . . .
C1 C 0.6572(5) 0.9670(5) 0.3945(5) 0.0361(13) Uani 1 1 d . . .
H1A H 0.5946 0.9933 0.4133 0.043 Uiso 1 1 calc R . .
H1B H 0.6272 0.8917 0.3505 0.043 Uiso 1 1 calc R . .
C2 C 0.7091(5) 1.0172(5) 0.3403(5) 0.0373(13) Uani 1 1 d . . .
H2A H 0.6517 1.0332 0.3014 0.045 Uiso 1 1 calc R . .
H2B H 0.7448 0.9727 0.2951 0.045 Uiso 1 1 calc R . .
C3 C 0.7984(6) 1.1163(5) 0.4293(5) 0.0384(14) Uani 1 1 d . . .
H3A H 0.7631 1.1700 0.4613 0.046 Uiso 1 1 calc R . .
H3B H 0.8579 1.1434 0.4076 0.046 Uiso 1 1 calc R . .
C4 C 0.8469(5) 1.0785(5) 0.5014(5) 0.0353(13) Uani 1 1 d . . .
H4A H 0.9102 1.0520 0.4849 0.042 Uiso 1 1 calc R . .
H4B H 0.8745 1.1351 0.5717 0.042 Uiso 1 1 calc R . .
C5 C 0.6983(5) 0.6645(4) 0.3716(5) 0.0334(12) Uani 1 1 d . . .
H5A H 0.6309 0.6552 0.3929 0.040 Uiso 1 1 calc R . .
H5B H 0.7415 0.6192 0.3798 0.040 Uiso 1 1 calc R . .
C6 C 0.6647(6) 0.6427(5) 0.2630(5) 0.0394(14) Uani 1 1 d . . .
H6A H 0.6045 0.6727 0.2496 0.047 Uiso 1 1 calc R . .
H6B H 0.6392 0.5682 0.2147 0.047 Uiso 1 1 calc R . .
C7 C 0.7782(6) 0.6972(5) 0.2593(5) 0.0415(15) Uani 1 1 d . . .
H7A H 0.8241 0.6499 0.2389 0.050 Uiso 1 1 calc R . .
H7B H 0.7645 0.7233 0.2120 0.050 Uiso 1 1 calc R . .
C8 C 0.8380(6) 0.7869(5) 0.3683(5) 0.0385(14) Uani 1 1 d . . .
H8A H 0.9152 0.7852 0.3935 0.046 Uiso 1 1 calc R . .
H8B H 0.8433 0.8535 0.3708 0.046 Uiso 1 1 calc R . .
C9 C 0.7192(5) 0.6740(4) 0.6161(4) 0.0312(12) Uani 1 1 d . . .
H9A H 0.6697 0.6201 0.5481 0.037 Uiso 1 1 calc R . .
H9B H 0.6713 0.7023 0.6574 0.037 Uiso 1 1 calc R . .
C10 C 0.7968(5) 0.6306(5) 0.6633(5) 0.0358(13) Uani 1 1 d . . .
H10A H 0.7578 0.5597 0.6450 0.043 Uiso 1 1 calc R . .
H10B H 0.8258 0.6739 0.7371 0.043 Uiso 1 1 calc R . .
C11 C 0.8929(5) 0.6340(5) 0.6163(5) 0.0354(13) Uani 1 1 d . . .
H11A H 0.9632 0.6343 0.6577 0.042 Uiso 1 1 calc R . .
H11B H 0.8707 0.5748 0.5477 0.042 Uiso 1 1 calc R . .
C12 C 0.9079(5) 0.7361(4) 0.6149(5) 0.0319(12) Uani 1 1 d . . .
H12A H 0.9681 0.7924 0.6757 0.038 Uiso 1 1 calc R . .
H12B H 0.9281 0.7298 0.5554 0.038 Uiso 1 1 calc R . .
C13 C 0.5757(5) 0.9046(6) 0.7547(5) 0.0401(14) Uani 1 1 d . . .
H13A H 0.5182 0.8408 0.6992 0.048 Uiso 1 1 calc R . .
H13B H 0.5546 0.9640 0.7549 0.048 Uiso 1 1 calc R . .
C14 C 0.5848(6) 0.9089(6) 0.8560(5) 0.0474(16) Uani 1 1 d . . .
H14A H 0.5134 0.8679 0.8535 0.057 Uiso 1 1 calc R . .
H14B H 0.6043 0.9804 0.9109 0.057 Uiso 1 1 calc R . .
C15 C 0.6817(6) 0.8618(5) 0.8693(5) 0.0418(15) Uani 1 1 d . . .
H15A H 0.7163 0.8829 0.9404 0.050 Uiso 1 1 calc R . .
H15B H 0.6545 0.7860 0.8291 0.050 Uiso 1 1 calc R . .
C16 C 0.7650(5) 0.9072(5) 0.8306(4) 0.0356(13) Uani 1 1 d . . .
H16A H 0.8119 0.9777 0.8828 0.043 Uiso 1 1 calc R . .
H16B H 0.8151 0.8644 0.8094 0.043 Uiso 1 1 calc R . .
C17 C 0.6676(5) 1.1407(5) 0.6652(5) 0.0379(14) Uani 1 1 d . . .
H17A H 0.5890 1.1012 0.6207 0.045 Uiso 1 1 calc R . .
H17B H 0.7115 1.1592 0.6272 0.045 Uiso 1 1 calc R . .
C18 C 0.6699(8) 1.2373(6) 0.7572(6) 0.0546(19) Uani 1 1 d . . .
H18A H 0.5990 1.2274 0.7737 0.065 Uiso 1 1 calc R . .
H18B H 0.6815 1.2971 0.7467 0.065 Uiso 1 1 calc R . .
C19 C 0.7707(7) 1.2511(5) 0.8393(5) 0.0493(17) Uani 1 1 d . . .
H19A H 0.7618 1.2886 0.9061 0.059 Uiso 1 1 calc R . .
H19B H 0.8421 1.2892 0.8389 0.059 Uiso 1 1 calc R . .
C20 C 0.7697(7) 1.1413(5) 0.8131(5) 0.0495(17) Uani 1 1 d . . .
H20A H 0.8474 1.1383 0.8342 0.059 Uiso 1 1 calc R . .
H20B H 0.7240 1.1161 0.8462 0.059 Uiso 1 1 calc R . .
C21 C 0.6621(5) 0.3010(5) 0.0781(4) 0.0300(11) Uani 1 1 d . . .
C22 C 0.6398(6) 0.3743(5) 0.0495(5) 0.0371(13) Uani 1 1 d . . .
H22 H 0.6892 0.4425 0.0869 0.044 Uiso 1 1 calc R . .
C23 C 0.5453(6) 0.3475(6) -0.0337(5) 0.0450(16) Uani 1 1 d . . .
H23 H 0.5320 0.3979 -0.0506 0.054 Uiso 1 1 calc R . .
C24 C 0.4716(6) 0.2466(6) -0.0909(5) 0.0452(16) Uani 1 1 d . . .
H24 H 0.4087 0.2288 -0.1462 0.054 Uiso 1 1 calc R . .
C25 C 0.4918(6) 0.1719(6) -0.0655(5) 0.0418(14) Uani 1 1 d . . .
H25 H 0.4420 0.1039 -0.1031 0.050 Uiso 1 1 calc R . .
C26 C 0.5873(5) 0.1992(5) 0.0168(5) 0.0350(13) Uani 1 1 d . . .
H26 H 0.6017 0.1477 0.0314 0.042 Uiso 1 1 calc R . .
C27 C 0.8670(5) 0.4399(4) 0.2270(4) 0.0295(11) Uani 1 1 d . . .
C28 C 0.9146(6) 0.4647(5) 0.1624(5) 0.0360(13) Uani 1 1 d . . .
H28 H 0.8804 0.4219 0.0921 0.043 Uiso 1 1 calc R . .
C29 C 1.0103(6) 0.5499(5) 0.1983(6) 0.0429(15) Uani 1 1 d . . .
H29 H 1.0387 0.5624 0.1521 0.052 Uiso 1 1 calc R . .
C30 C 1.0634(6) 0.6159(5) 0.3010(6) 0.0432(15) Uani 1 1 d . . .
H30 H 1.1285 0.6722 0.3249 0.052 Uiso 1 1 calc R . .
C31 C 1.0183(5) 0.5970(5) 0.3688(5) 0.0374(13) Uani 1 1 d . . .
H31 H 1.0521 0.6416 0.4388 0.045 Uiso 1 1 calc R . .
C32 C 0.9219(5) 0.5107(5) 0.3310(5) 0.0309(12) Uani 1 1 d . . .
H32 H 0.8928 0.4998 0.3776 0.037 Uiso 1 1 calc R . .
C33 C 0.6975(5) 0.3492(4) 0.2718(4) 0.0270(11) Uani 1 1 d . . .
C34 C 0.6008(5) 0.3845(4) 0.2705(4) 0.0292(11) Uani 1 1 d . . .
H34 H 0.5687 0.3928 0.2156 0.035 Uiso 1 1 calc R . .
C35 C 0.5495(5) 0.4081(4) 0.3482(5) 0.0317(12) Uani 1 1 d . . .
H35 H 0.4854 0.4320 0.3443 0.038 Uiso 1 1 calc R . .
C36 C 0.5947(5) 0.3957(4) 0.4301(4) 0.0321(12) Uani 1 1 d . . .
H36 H 0.5611 0.4105 0.4817 0.039 Uiso 1 1 calc R . .
C37 C 0.6910(5) 0.3607(4) 0.4346(4) 0.0307(12) Uani 1 1 d . . .
H37 H 0.7221 0.3518 0.4894 0.037 Uiso 1 1 calc R . .
C38 C 0.7413(5) 0.3389(4) 0.3574(4) 0.0299(11) Uani 1 1 d . . .
H38 H 0.8065 0.3166 0.3626 0.036 Uiso 1 1 calc R . .
C39 C 0.8183(5) 0.2343(4) 0.1598(4) 0.0277(11) Uani 1 1 d . . .
C40 C 0.7736(5) 0.1479(4) 0.1707(4) 0.0308(12) Uani 1 1 d . . .
H40 H 0.7120 0.1470 0.1963 0.037 Uiso 1 1 calc R . .
C41 C 0.8187(5) 0.0635(5) 0.1443(4) 0.0331(12) Uani 1 1 d . . .
H41 H 0.7872 0.0084 0.1533 0.040 Uiso 1 1 calc R . .
C42 C 0.9098(5) 0.0611(5) 0.1048(4) 0.0340(13) Uani 1 1 d . . .
H42 H 0.9396 0.0050 0.0870 0.041 Uiso 1 1 calc R . .
C43 C 0.9548(5) 0.1442(5) 0.0926(4) 0.0342(12) Uani 1 1 d . . .
H43 H 1.0157 0.1440 0.0661 0.041 Uiso 1 1 calc R . .
C44 C 0.9100(5) 0.2282(4) 0.1196(4) 0.0302(11) Uani 1 1 d . . .
H44 H 0.9426 0.2830 0.1105 0.036 Uiso 1 1 calc R . .
S1 S 0.8057(3) 0.7560(3) 0.0238(3) 0.0862(11) Uani 1 1 d U . .
C45 C 0.6994(11) 0.6389(9) -0.0848(10) 0.072(3) Uani 1 1 d U . .
H45A H 0.6292 0.6244 -0.0687 0.086 Uiso 1 1 calc R . .
H45B H 0.6811 0.6492 -0.1433 0.086 Uiso 1 1 calc R . .
C46 C 0.7453(16) 0.5536(14) -0.1082(13) 0.104(5) Uani 1 1 d U . .
H46A H 0.7871 0.5487 -0.1561 0.125 Uiso 1 1 calc R . .
H46B H 0.6833 0.4887 -0.1392 0.125 Uiso 1 1 calc R . .
C47 C 0.8228(13) 0.5706(10) -0.0136(11) 0.093(4) Uani 1 1 d DU . .
H47A H 0.8694 0.5234 -0.0286 0.112 Uiso 1 1 calc R . .
H47B H 0.7790 0.5583 0.0275 0.112 Uiso 1 1 calc R . .
C48 C 0.8975(9) 0.6815(9) 0.0420(9) 0.066(3) Uani 1 1 d DU . .
H48A H 0.9600 0.6885 0.0144 0.079 Uiso 1 1 calc R . .
H48B H 0.9300 0.7053 0.1141 0.079 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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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 Ce O4 72.51(13) . . ?
O3 Ce O5 139.15(13) . . ?
O4 Ce O5 70.01(14) . . ?
O3 Ce O2 69.82(13) . . ?
O4 Ce O2 138.23(13) . . ?
O5 Ce O2 150.67(14) . . ?
O3 Ce O1 142.75(12) . . ?
O4 Ce O1 144.73(12) . . ?
O5 Ce O1 76.17(13) . . ?
O2 Ce O1 74.55(13) . . ?
B1 Ce B2 176.15(19) . . ?
C33 B3 C21 108.1(5) . . ?
C33 B3 C27 108.9(5) . . ?
C21 B3 C27 113.0(5) . . ?
C33 B3 C39 112.0(5) . . ?
C21 B3 C39 107.6(5) . . ?
C27 B3 C39 107.3(5) . . ?
C1 O1 C4 107.9(4) . . ?
C1 O1 Ce 125.6(3) . . ?
C4 O1 Ce 126.5(3) . . ?
C8 O2 C5 106.1(4) . . ?
C8 O2 Ce 131.6(3) . . ?
C5 O2 Ce 122.0(3) . . ?
C9 O3 C12 108.2(4) . . ?
C9 O3 Ce 126.9(3) . . ?
C12 O3 Ce 124.9(3) . . ?
C16 O4 C13 108.6(4) . . ?
C16 O4 Ce 126.7(3) . . ?
C13 O4 Ce 124.7(3) . . ?
C17 O5 C20 109.5(5) . . ?
C17 O5 Ce 126.0(4) . . ?
C20 O5 Ce 123.8(4) . . ?
O1 C1 C2 106.6(5) . . ?
C1 C2 C3 101.8(5) . . ?
C2 C3 C4 102.6(5) . . ?
O1 C4 C3 105.5(5) . . ?
O2 C5 C6 103.2(5) . . ?
C5 C6 C7 101.4(5) . . ?
C8 C7 C6 104.0(5) . . ?
O2 C8 C7 107.2(5) . . ?
O3 C9 C10 105.4(5) . . ?
C9 C10 C11 101.6(5) . . ?
C12 C11 C10 103.0(5) . . ?
O3 C12 C11 105.7(5) . . ?
O4 C13 C14 105.5(5) . . ?
C13 C14 C15 102.8(5) . . ?
C16 C15 C14 102.2(5) . . ?
O4 C16 C15 104.3(5) . . ?
O5 C17 C18 106.7(5) . . ?
C17 C18 C19 102.8(5) . . ?
C18 C19 C20 104.4(6) . . ?
O5 C20 C19 104.8(5) . . ?
C26 C21 C22 116.4(5) . . ?
C26 C21 B3 119.7(5) . . ?
C22 C21 B3 123.5(5) . . ?
C23 C22 C21 121.7(6) . . ?
C24 C23 C22 120.2(6) . . ?
C23 C24 C25 119.6(6) . . ?
C24 C25 C26 119.6(6) . . ?
C25 C26 C21 122.4(6) . . ?
C32 C27 C28 114.2(5) . . ?
C32 C27 B3 122.5(5) . . ?
C28 C27 B3 123.2(5) . . ?
C29 C28 C27 123.1(6) . . ?
C30 C29 C28 120.8(6) . . ?
C29 C30 C31 118.7(6) . . ?
C30 C31 C32 119.5(6) . . ?
C31 C32 C27 123.6(6) . . ?
C34 C33 C38 115.1(5) . . ?
C34 C33 B3 121.3(5) . . ?
C38 C33 B3 123.3(5) . . ?
C33 C34 C35 123.1(5) . . ?
C36 C35 C34 119.7(5) . . ?
C35 C36 C37 119.1(5) . . ?
C36 C37 C38 120.2(5) . . ?
C37 C38 C33 122.7(5) . . ?
C44 C39 C40 114.8(5) . . ?
C44 C39 B3 122.4(5) . . ?
C40 C39 B3 122.7(5) . . ?
C41 C40 C39 122.3(5) . . ?
C42 C41 C40 120.8(6) . . ?
C43 C42 C41 118.3(5) . . ?
C42 C43 C44 120.7(6) . . ?
C43 C44 C39 123.2(6) . . ?
C48 S1 C45 91.4(6) . . ?
C46 C45 S1 108.9(11) . . ?
C45 C46 C47 108.6(15) . . ?
C46 C47 C48 106.8(12) . . ?
C47 C48 S1 105.9(9) . . ?
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
Ce H2 2.4192 . ?
Ce H3 2.4228 . ?
Ce H1 2.4494 . ?
Ce H7 2.4669 . ?
Ce H5 2.5072 . ?
Ce O3 2.523(4) . ?
Ce O4 2.524(4) . ?
Ce O5 2.531(4) . ?
Ce O2 2.537(4) . ?
Ce O1 2.557(4) . ?
Ce H6 2.5688 . ?
Ce B1 2.678(6) . ?
Ce B2 2.704(7) . ?
B3 C33 1.637(9) . ?
B3 C21 1.650(9) . ?
B3 C27 1.658(9) . ?
B3 C39 1.666(9) . ?
O1 C1 1.467(7) . ?
O1 C4 1.477(6) . ?
O2 C8 1.441(7) . ?
O2 C5 1.463(7) . ?
O3 C9 1.458(7) . ?
O3 C12 1.474(7) . ?
O4 C16 1.466(7) . ?
O4 C13 1.479(7) . ?
O5 C17 1.446(7) . ?
O5 C20 1.456(8) . ?
C1 C2 1.512(8) . ?
C2 C3 1.521(9) . ?
C3 C4 1.525(8) . ?
C5 C6 1.505(9) . ?
C6 C7 1.528(10) . ?
C7 C8 1.521(9) . ?
C9 C10 1.497(8) . ?
C10 C11 1.523(9) . ?
C11 C12 1.518(8) . ?
C13 C14 1.514(9) . ?
C14 C15 1.522(10) . ?
C15 C16 1.502(9) . ?
C17 C18 1.500(9) . ?
C18 C19 1.500(11) . ?
C19 C20 1.506(9) . ?
C21 C26 1.395(9) . ?
C21 C22 1.400(8) . ?
C22 C23 1.399(9) . ?
C23 C24 1.379(11) . ?
C24 C25 1.385(10) . ?
C25 C26 1.395(9) . ?
C27 C32 1.397(8) . ?
C27 C28 1.405(8) . ?
C28 C29 1.386(9) . ?
C29 C30 1.369(10) . ?
C30 C31 1.390(10) . ?
C31 C32 1.396(9) . ?
C33 C34 1.396(8) . ?
C33 C38 1.408(8) . ?
C34 C35 1.406(8) . ?
C35 C36 1.381(9) . ?
C36 C37 1.390(9) . ?
C37 C38 1.394(8) . ?
C39 C44 1.401(8) . ?
C39 C40 1.412(8) . ?
C40 C41 1.399(8) . ?
C41 C42 1.389(9) . ?
C42 C43 1.379(9) . ?
C43 C44 1.393(8) . ?
S1 C48 1.794(11) . ?
S1 C45 1.817(12) . ?
C45 C46 1.42(2) . ?
C46 C47 1.46(2) . ?
C47 C48 1.49(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126298
