Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2002

data_mar2195
_database_code_CSD                  174007

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Gunko, Yurii'
'Elliott, Simon D.'
'Hitchcock, P. B.'
'Lappert, M.'

_publ_contact_author_name     	'Dr Yurii Gunko'

_publ_contact_author_address 
;
Department of Chemistry
University of Dublin, Trinity College
Dublin
Dublin 2
IRELAND
;

_publ_contact_author_email       'IGOUNKO@TCD.IE'

_publ_section_title		
;
First mixed valence ceriumorganic trinuclear cluster
[Ce3(OBut)10NO3] y^ as a possible molecular switch: Synthesis, structure 
and density functional calculations
;


_audit_creation_date            2001-10-24T13:39:00-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.1
_audit_conform_dict_location    ftp://ftp.iucr.org/cifdics/cif_core.dic
_publ_requested_category        FM

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_common
;
[Ce3(otBu)10(NO3)].hexane 
;
_chemical_formula_sum                   'C46 H104 Ce3 N1 O13'
_chemical_formula_weight                1299.66

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          P21/c
_symmetry_Int_Tables_number             14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'

_cell_length_a                          18.266(2)
_cell_length_b                          17.094(3)
_cell_length_c                          19.994(4)
_cell_angle_alpha                       90
_cell_angle_beta                        105.340(10)
_cell_angle_gamma                       90
_cell_volume                            6020.5(17)
_cell_formula_units_Z                   4
_cell_measurement_temperature           173(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max                 0.4
_exptl_crystal_size_mid                 0.35
_exptl_crystal_size_min                 0.25
_exptl_crystal_density_diffrn           1.434
_exptl_crystal_F_000                    2660
_exptl_special_details
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           2.281
_exptl_absorpt_correction_type          'psi-scans'
_exptl_absorpt_correction_T_min         0.92
_exptl_absorpt_correction_T_max         1.00


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             173(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_reflns_number                   10908
_diffrn_reflns_av_R_equivalents         0.031
_diffrn_reflns_av_unetI/netI            0.0659
_diffrn_reflns_limit_h_min              0
_diffrn_reflns_limit_h_max              21
_diffrn_reflns_limit_k_min              0
_diffrn_reflns_limit_k_max              20
_diffrn_reflns_limit_l_min              -23
_diffrn_reflns_limit_l_max              22
_diffrn_reflns_theta_min                2.12
_diffrn_reflns_theta_max                24.98
_reflns_number_total                    10565
_reflns_number_gt                       7789
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement         'SHELXL-93 (Sheldrick, 1993)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
There is a poorly defined molecule of hexane solvate which was refined with
constraints(SADI), isotropic C atoms and H atoms omitted.

Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+10.0801P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                10564
_refine_ls_number_parameters            538
_refine_ls_number_restraints            16
_refine_ls_R_factor_all                 0.0747
_refine_ls_R_factor_gt                  0.0466
_refine_ls_wR_factor_gt                 0.1019
_refine_ls_wR_factor_all                0.1165
_refine_ls_goodness_of_fit_gt           1.071
_refine_ls_goodness_of_fit_all          1.043
_refine_ls_restrained_S_all             1.053
_refine_ls_restrained_S_gt              1.084
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.821
_refine_diff_density_min                -0.801
_refine_diff_density_rms                0.134

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ce1 Ce 0.22764(2) 0.64981(2) 0.16617(2) 0.02619(8) Uani 1 d . .
Ce2 Ce 0.36532(2) 0.48659(2) 0.17552(2) 0.02690(8) Uani 1 d . .
Ce3 Ce 0.25757(2) 0.50091(2) 0.30685(2) 0.02515(8) Uani 1 d . .
O1 O 0.3249(2) 0.5945(2) 0.1104(2) 0.0293(10) Uani 1 d . .
O2 O 0.3489(2) 0.4219(2) 0.2747(2) 0.0305(10) Uani 1 d . .
O3 O 0.1885(2) 0.6104(2) 0.2721(2) 0.0286(10) Uani 1 d . .
O4 O 0.2309(2) 0.5017(2) 0.1774(2) 0.0267(9) Uani 1 d . .
O5 O 0.3407(2) 0.5848(2) 0.2579(2) 0.0242(9) Uani 1 d . .
O6 O 0.1263(2) 0.6758(2) 0.0868(2) 0.0337(11) Uani 1 d . .
O7 O 0.3525(2) 0.3939(2) 0.1074(2) 0.0378(11) Uani 1 d . .
O8 O 0.4817(2) 0.4986(2) 0.1937(2) 0.0374(11) Uani 1 d . .
O9 O 0.1813(2) 0.4148(2) 0.3158(2) 0.0413(12) Uani 1 d . .
O10 O 0.2993(2) 0.5247(2) 0.4113(2) 0.0341(11) Uani 1 d . .
O11 O 0.2572(3) 0.8941(3) 0.1750(3) 0.070(2) Uani 1 d . .
O12 O 0.2172(3) 0.7880(3) 0.2138(2) 0.0515(13) Uani 1 d . .
O13 O 0.2871(3) 0.7795(3) 0.1432(2) 0.0482(13) Uani 1 d . .
N N 0.2539(3) 0.8229(3) 0.1769(3) 0.046(2) Uani 1 d . .
C1 C 0.3430(4) 0.6251(4) 0.0493(3) 0.038(2) Uani 1 d . .
C2 C 0.3714(4) 0.5586(4) 0.0121(4) 0.052(2) Uani 1 d . .
H2A H 0.4172 0.5358 0.0430 0.078 Uiso 1 calc R .
H2B H 0.3833 0.5789 -0.0297 0.078 Uiso 1 calc R .
H2C H 0.3320 0.5183 -0.0010 0.078 Uiso 1 calc R .
C3 C 0.4046(3) 0.6874(4) 0.0700(3) 0.039(2) Uani 1 d . .
H3A H 0.4503 0.6642 0.1008 0.059 Uiso 1 calc R .
H3B H 0.3865 0.7301 0.0941 0.059 Uiso 1 calc R .
H3C H 0.4167 0.7077 0.0283 0.059 Uiso 1 calc R .
C4 C 0.2722(4) 0.6604(4) 0.0016(3) 0.051(2) Uani 1 d . .
H4A H 0.2539 0.7032 0.0256 0.077 Uiso 1 calc R .
H4B H 0.2327 0.6202 -0.0115 0.077 Uiso 1 calc R .
H4C H 0.2840 0.6807 -0.0402 0.077 Uiso 1 calc R .
C5 C 0.3849(4) 0.3519(3) 0.3074(3) 0.037(2) Uani 1 d . .
C6 C 0.3904(4) 0.3555(4) 0.3846(3) 0.055(2) Uani 1 d . .
H6A H 0.3393 0.3595 0.3914 0.082 Uiso 1 calc R .
H6B H 0.4203 0.4014 0.4049 0.082 Uiso 1 calc R .
H6C H 0.4151 0.3080 0.4072 0.082 Uiso 1 calc R .
C7 C 0.3372(5) 0.2816(4) 0.2752(4) 0.064(3) Uani 1 d . .
H7A H 0.2865 0.2860 0.2827 0.097 Uiso 1 calc R .
H7B H 0.3616 0.2335 0.2968 0.097 Uiso 1 calc R .
H7C H 0.3329 0.2802 0.2253 0.097 Uiso 1 calc R .
C8 C 0.4633(4) 0.3457(4) 0.2960(4) 0.051(2) Uani 1 d . .
H8A H 0.4591 0.3434 0.2462 0.076 Uiso 1 calc R .
H8B H 0.4882 0.2981 0.3184 0.076 Uiso 1 calc R .
H8C H 0.4934 0.3915 0.3161 0.076 Uiso 1 calc R .
C9 C 0.1330(4) 0.6499(4) 0.3005(3) 0.037(2) Uani 1 d . .
C10 C 0.1010(4) 0.5894(4) 0.3406(4) 0.049(2) Uani 1 d . .
H10A H 0.0757 0.5479 0.3091 0.073 Uiso 1 calc R .
H10B H 0.0642 0.6145 0.3616 0.073 Uiso 1 calc R .
H10C H 0.1423 0.5668 0.3772 0.073 Uiso 1 calc R .
C11 C 0.0710(4) 0.6825(4) 0.2418(4) 0.055(2) Uani 1 d . .
H11A H 0.0464 0.6397 0.2114 0.082 Uiso 1 calc R .
H11B H 0.0929 0.7197 0.2151 0.082 Uiso 1 calc R .
H11C H 0.0334 0.7093 0.2606 0.082 Uiso 1 calc R .
C12 C 0.1721(4) 0.7142(4) 0.3482(4) 0.049(2) Uani 1 d . .
H12A H 0.2121 0.6917 0.3859 0.074 Uiso 1 calc R .
H12B H 0.1350 0.7411 0.3676 0.074 Uiso 1 calc R .
H12C H 0.1945 0.7515 0.3221 0.074 Uiso 1 calc R .
C13 C 0.1672(3) 0.4605(3) 0.1311(3) 0.035(2) Uani 1 d . .
C14 C 0.1663(4) 0.4786(4) 0.0569(3) 0.040(2) Uani 1 d . .
H14A H 0.2139 0.4608 0.0480 0.061 Uiso 1 calc R .
H14B H 0.1610 0.5352 0.0491 0.061 Uiso 1 calc R .
H14C H 0.1235 0.4517 0.0254 0.061 Uiso 1 calc R .
C15 C 0.1782(4) 0.3720(3) 0.1453(3) 0.045(2) Uani 1 d . .
H15A H 0.1787 0.3611 0.1935 0.068 Uiso 1 calc R .
H15B H 0.2266 0.3554 0.1372 0.068 Uiso 1 calc R .
H15C H 0.1365 0.3432 0.1141 0.068 Uiso 1 calc R .
C16 C 0.0939(3) 0.4877(4) 0.1453(4) 0.040(2) Uani 1 d . .
H16A H 0.0948 0.4758 0.1934 0.06 Uiso 1 calc R .
H16B H 0.0509 0.4608 0.1139 0.06 Uiso 1 calc R .
H16C H 0.0884 0.5443 0.1377 0.06 Uiso 1 calc R .
C17 C 0.4001(3) 0.6343(3) 0.3010(3) 0.0299(15) Uani 1 d . .
C18 C 0.3640(3) 0.6914(3) 0.3408(3) 0.036(2) Uani 1 d . .
H18A H 0.3378 0.6624 0.3699 0.054 Uiso 1 calc R .
H18B H 0.3274 0.7243 0.3081 0.054 Uiso 1 calc R .
H18C H 0.4035 0.7245 0.3702 0.054 Uiso 1 calc R .
C19 C 0.4554(3) 0.5805(4) 0.3519(3) 0.035(2) Uani 1 d . .
H19A H 0.4281 0.5525 0.3806 0.052 Uiso 1 calc R .
H19B H 0.4961 0.6120 0.3816 0.052 Uiso 1 calc R .
H19C H 0.4774 0.5427 0.3258 0.052 Uiso 1 calc R .
C20 C 0.4406(3) 0.6781(4) 0.2561(3) 0.037(2) Uani 1 d . .
H20A H 0.4637 0.6407 0.2306 0.055 Uiso 1 calc R .
H20B H 0.4803 0.7111 0.2853 0.055 Uiso 1 calc R .
H20C H 0.4042 0.7110 0.2231 0.055 Uiso 1 calc R .
C21 C 0.0648(4) 0.7098(4) 0.0371(3) 0.042(2) Uani 1 d . .
C22 C 0.0782(5) 0.7962(5) 0.0350(6) 0.100(4) Uani 1 d . .
H22A H 0.1256 0.8057 0.0221 0.15 Uiso 1 calc R .
H22B H 0.0818 0.8188 0.0808 0.15 Uiso 1 calc R .
H22C H 0.0359 0.8205 0.0006 0.15 Uiso 1 calc R .
C23 C -0.0087(4) 0.6944(5) 0.0569(4) 0.062(2) Uani 1 d . .
H23A H -0.0171 0.6378 0.0582 0.093 Uiso 1 calc R .
H23B H -0.0511 0.7185 0.0227 0.093 Uiso 1 calc R .
H23C H -0.0052 0.7168 0.1028 0.093 Uiso 1 calc R .
C24 C 0.0598(4) 0.6710(5) -0.0337(4) 0.066(3) Uani 1 d . .
H24A H 0.0510 0.6147 -0.0305 0.099 Uiso 1 calc R .
H24B H 0.1074 0.6795 -0.0464 0.099 Uiso 1 calc R .
H24C H 0.0177 0.6942 -0.0691 0.099 Uiso 1 calc R .
C25 C 0.3566(4) 0.3302(4) 0.0598(3) 0.049(2) Uani 1 d . .
C26 C 0.2879(6) 0.3317(7) 0.0013(5) 0.171(5) Uani 1 d . .
H26A H 0.2838 0.3826 -0.0220 0.257 Uiso 1 calc R .
H26B H 0.2431 0.3231 0.0185 0.257 Uiso 1 calc R .
H26C H 0.2911 0.2902 -0.0317 0.257 Uiso 1 calc R .
C27 C 0.3656(9) 0.2564(5) 0.0961(5) 0.155(6) Uani 1 d . .
H27A H 0.4118 0.2578 0.1345 0.233 Uiso 1 calc R .
H27B H 0.3695 0.2142 0.0640 0.233 Uiso 1 calc R .
H27C H 0.3216 0.2471 0.1143 0.233 Uiso 1 calc R .
C28 C 0.4280(6) 0.3457(7) 0.0339(6) 0.149(5) Uani 1 d . .
H28A H 0.4224 0.3958 0.0092 0.223 Uiso 1 calc R .
H28B H 0.4339 0.3036 0.0025 0.223 Uiso 1 calc R .
H28C H 0.4729 0.3477 0.0737 0.223 Uiso 1 calc R .
C29 C 0.5622(3) 0.4984(4) 0.1999(3) 0.042(2) Uani 1 d . .
C30 C 0.6036(4) 0.5260(5) 0.2716(4) 0.062(2) Uani 1 d . .
H30A H 0.5931 0.4903 0.3063 0.092 Uiso 1 calc R .
H30B H 0.5863 0.5788 0.2792 0.092 Uiso 1 calc R .
H30C H 0.6583 0.5270 0.2761 0.092 Uiso 1 calc R .
C31 C 0.5868(4) 0.4152(5) 0.1881(4) 0.066(2) Uani 1 d . .
H31A H 0.5596 0.3978 0.1414 0.099 Uiso 1 calc R .
H31B H 0.5749 0.3801 0.2225 0.099 Uiso 1 calc R .
H31C H 0.6415 0.4143 0.1928 0.099 Uiso 1 calc R .
C32 C 0.5779(4) 0.5530(5) 0.1457(4) 0.066(2) Uani 1 d . .
H32A H 0.5508 0.5345 0.0994 0.099 Uiso 1 calc R .
H32B H 0.6325 0.5540 0.1498 0.099 Uiso 1 calc R .
H32C H 0.5605 0.6058 0.1529 0.099 Uiso 1 calc R .
C33 C 0.1313(4) 0.3608(4) 0.3361(4) 0.055(2) Uani 1 d . .
C34 C 0.1551(6) 0.2807(5) 0.3287(6) 0.115(4) Uani 1 d . .
H34A H 0.1576 0.2720 0.2809 0.172 Uiso 1 calc R .
H34B H 0.1185 0.2443 0.3398 0.172 Uiso 1 calc R .
H34C H 0.2054 0.2718 0.3605 0.172 Uiso 1 calc R .
C35 C 0.1252(7) 0.3819(7) 0.4053(5) 0.150(5) Uani 1 d . .
H35A H 0.1089 0.4365 0.4052 0.225 Uiso 1 calc R .
H35B H 0.1747 0.3754 0.4389 0.225 Uiso 1 calc R .
H35C H 0.0879 0.3479 0.4181 0.225 Uiso 1 calc R .
C36 C 0.0539(5) 0.3677(6) 0.2858(5) 0.104(4) Uani 1 d . .
H36A H 0.0342 0.4207 0.2881 0.156 Uiso 1 calc R .
H36B H 0.0193 0.3297 0.2980 0.156 Uiso 1 calc R .
H36C H 0.0578 0.3573 0.2387 0.156 Uiso 1 calc R .
C37 C 0.3182(4) 0.5331(4) 0.4858(3) 0.043(2) Uani 1 d . .
C38 C 0.3800(8) 0.5889(8) 0.5097(4) 0.195(6) Uani 1 d . .
H38A H 0.3650 0.6398 0.4878 0.292 Uiso 1 calc R .
H38B H 0.4253 0.5701 0.4971 0.292 Uiso 1 calc R .
H38C H 0.3914 0.5943 0.5602 0.292 Uiso 1 calc R .
C39 C 0.3408(7) 0.4566(5) 0.5185(4) 0.115(5) Uani 1 d . .
H39A H 0.2993 0.4191 0.5025 0.172 Uiso 1 calc R .
H39B H 0.3521 0.4619 0.5691 0.172 Uiso 1 calc R .
H39C H 0.3861 0.4377 0.5059 0.172 Uiso 1 calc R .
C40 C 0.2503(7) 0.5623(9) 0.5055(5) 0.160(6) Uani 1 d . .
H40A H 0.2084 0.5252 0.4897 0.24 Uiso 1 calc R .
H40B H 0.2356 0.6134 0.4839 0.24 Uiso 1 calc R .
H40C H 0.2622 0.5676 0.5561 0.24 Uiso 1 calc R .
C41 C 0.8576(10) 0.4983(11) 0.1576(8) 0.218(9) Uiso 1 d D .
C42 C 0.8252(13) 0.5369(14) 0.2049(8) 0.294(12) Uiso 1 d D .
C43 C 0.8620(9) 0.5544(9) 0.2746(6) 0.183(7) Uiso 1 d D .
C44 C 0.8305(13) 0.6111(13) 0.3110(7) 0.327(14) Uiso 1 d D .
C45 C 0.8606(11) 0.6241(10) 0.3827(8) 0.233(9) Uiso 1 d D .
C46 C 0.9067(13) 0.5454(13) 0.4076(11) 0.289(12) Uiso 1 d D .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ce1 0.0278(2) 0.0236(2) 0.0248(2) 0.00167(13) 0.00275(13) 0.00297(14)
Ce2 0.0294(2) 0.0257(2) 0.0243(2) -0.00186(13) 0.00501(13) 0.00372(14)
Ce3 0.0281(2) 0.0236(2) 0.0223(2) 0.00027(13) 0.00421(13) -0.00161(14)
O1 0.032(2) 0.033(2) 0.023(2) 0.002(2) 0.006(2) 0.001(2)
O2 0.038(2) 0.024(2) 0.028(2) 0.004(2) 0.005(2) 0.006(2)
O3 0.028(2) 0.030(2) 0.028(2) -0.006(2) 0.008(2) 0.004(2)
O4 0.028(2) 0.025(2) 0.023(2) -0.005(2) 0.000(2) -0.002(2)
O5 0.023(2) 0.023(2) 0.024(2) 0.001(2) 0.002(2) -0.003(2)
O6 0.033(2) 0.035(2) 0.027(2) 0.005(2) -0.001(2) 0.005(2)
O7 0.043(2) 0.036(2) 0.031(2) -0.009(2) 0.003(2) 0.009(2)
O8 0.032(2) 0.043(2) 0.038(2) 0.001(2) 0.010(2) 0.005(2)
O9 0.043(2) 0.039(2) 0.040(2) 0.005(2) 0.008(2) -0.017(2)
O10 0.046(2) 0.033(2) 0.023(2) -0.001(2) 0.007(2) -0.003(2)
O11 0.117(5) 0.027(3) 0.064(3) 0.002(2) 0.019(3) -0.013(3)
O12 0.078(3) 0.031(2) 0.051(3) 0.000(2) 0.025(3) -0.003(2)
O13 0.052(3) 0.038(3) 0.055(3) 0.001(2) 0.017(2) 0.001(2)
N 0.064(4) 0.029(3) 0.034(3) 0.002(3) -0.006(3) -0.008(3)
C1 0.042(3) 0.048(4) 0.027(3) 0.008(3) 0.014(3) 0.003(3)
C2 0.063(5) 0.053(4) 0.043(4) -0.003(3) 0.020(4) 0.012(4)
C3 0.037(3) 0.041(4) 0.041(4) 0.005(3) 0.014(3) -0.002(3)
C4 0.055(4) 0.066(5) 0.028(3) 0.012(3) 0.002(3) 0.000(4)
C5 0.043(4) 0.028(3) 0.038(3) 0.006(3) 0.009(3) 0.012(3)
C6 0.074(5) 0.049(4) 0.042(4) 0.022(3) 0.016(4) 0.017(4)
C7 0.071(5) 0.025(4) 0.090(6) 0.008(4) 0.009(5) 0.004(4)
C8 0.055(4) 0.049(4) 0.048(4) 0.007(3) 0.014(3) 0.023(4)
C9 0.045(4) 0.035(3) 0.035(3) 0.000(3) 0.019(3) 0.009(3)
C10 0.044(4) 0.059(4) 0.049(4) -0.003(4) 0.022(3) -0.002(4)
C11 0.042(4) 0.067(5) 0.052(4) 0.004(4) 0.008(3) 0.025(4)
C12 0.054(4) 0.051(4) 0.047(4) -0.017(3) 0.021(3) 0.001(4)
C13 0.032(3) 0.029(3) 0.038(4) -0.009(3) -0.003(3) -0.005(3)
C14 0.041(4) 0.039(4) 0.032(3) -0.006(3) -0.007(3) -0.001(3)
C15 0.056(4) 0.027(3) 0.044(4) -0.012(3) 0.001(3) -0.006(3)
C16 0.023(3) 0.038(4) 0.054(4) -0.007(3) 0.001(3) -0.008(3)
C17 0.025(3) 0.029(3) 0.033(3) 0.000(3) 0.003(3) 0.000(3)
C18 0.042(4) 0.030(3) 0.033(3) -0.013(3) 0.004(3) -0.003(3)
C19 0.027(3) 0.040(4) 0.031(3) 0.003(3) -0.004(3) -0.004(3)
C20 0.034(3) 0.043(4) 0.030(3) 0.003(3) 0.001(3) -0.013(3)
C21 0.034(4) 0.045(4) 0.039(4) 0.004(3) -0.002(3) 0.008(3)
C22 0.071(6) 0.049(5) 0.146(9) 0.033(6) -0.033(6) -0.008(5)
C23 0.037(4) 0.091(6) 0.052(5) 0.007(4) 0.000(4) 0.016(4)
C24 0.044(4) 0.105(7) 0.044(4) 0.013(5) 0.002(4) 0.020(5)
C25 0.062(4) 0.041(4) 0.039(4) -0.021(3) 0.005(3) 0.018(4)
C26 0.110(8) 0.206(10) 0.134(8) -0.143(7) -0.079(6) 0.087(8)
C27 0.336(18) 0.058(6) 0.069(7) -0.016(5) 0.049(9) 0.056(9)
C28 0.166(10) 0.129(9) 0.192(10) -0.105(8) 0.119(8) -0.031(8)
C29 0.022(3) 0.056(4) 0.049(4) -0.008(3) 0.012(3) 0.005(3)
C30 0.032(4) 0.081(6) 0.069(5) -0.015(4) 0.009(4) 0.008(4)
C31 0.043(4) 0.076(6) 0.080(6) -0.014(5) 0.020(4) 0.011(4)
C32 0.039(4) 0.092(6) 0.075(5) 0.019(5) 0.030(4) 0.006(4)
C33 0.054(4) 0.057(5) 0.058(5) 0.015(4) 0.018(4) -0.018(4)
C34 0.125(8) 0.061(6) 0.181(11) 0.037(6) 0.081(8) -0.013(6)
C35 0.218(10) 0.181(10) 0.073(6) -0.024(7) 0.077(7) -0.142(9)
C36 0.073(6) 0.118(8) 0.116(8) 0.019(7) 0.014(6) -0.046(6)
C37 0.063(4) 0.046(4) 0.019(3) -0.001(3) 0.009(3) 0.003(4)
C38 0.297(13) 0.259(13) 0.027(5) -0.045(6) 0.039(7) -0.222(11)
C39 0.222(13) 0.081(7) 0.024(4) 0.012(4) 0.004(6) 0.036(8)
C40 0.161(10) 0.291(17) 0.031(5) 0.008(8) 0.030(6) 0.112(11)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O6 2.141(4) . ?
Ce1 O3 2.501(4) . ?
Ce1 O1 2.519(4) . ?
Ce1 O4 2.540(4) . ?
Ce1 O13 2.564(5) . ?
Ce1 O12 2.574(4) . ?
Ce1 O5 2.620(3) . ?
Ce1 N 2.996(5) . ?
Ce1 Ce3 3.7249(7) . ?
Ce1 Ce2 3.7277(6) . ?
Ce2 O7 2.062(4) . ?
Ce2 O8 2.069(4) . ?
Ce2 O1 2.265(4) . ?
Ce2 O2 2.357(4) . ?
Ce2 O5 2.475(4) . ?
Ce2 O4 2.478(4) . ?
Ce2 Ce3 3.6828(7) . ?
Ce3 O10 2.064(4) . ?
Ce3 O9 2.068(4) . ?
Ce3 O3 2.261(4) . ?
Ce3 O2 2.364(4) . ?
Ce3 O5 2.471(4) . ?
Ce3 O4 2.505(4) . ?
O1 C1 1.445(7) . ?
O2 C5 1.437(7) . ?
O3 C9 1.452(7) . ?
O4 C13 1.463(6) . ?
O5 C17 1.462(6) . ?
O6 C21 1.414(7) . ?
O7 C25 1.461(7) . ?
O8 C29 1.444(7) . ?
O9 C33 1.431(8) . ?
O10 C37 1.445(7) . ?
O11 N 1.220(7) . ?
O12 N 1.270(7) . ?
O13 N 1.260(7) . ?
C1 C4 1.516(9) . ?
C1 C2 1.523(9) . ?
C1 C3 1.525(9) . ?
C5 C8 1.512(9) . ?
C5 C6 1.521(9) . ?
C5 C7 1.522(9) . ?
C9 C12 1.505(9) . ?
C9 C11 1.506(9) . ?
C9 C10 1.518(9) . ?
C13 C14 1.511(9) . ?
C13 C16 1.514(9) . ?
C13 C15 1.542(8) . ?
C17 C20 1.506(8) . ?
C17 C18 1.516(8) . ?
C17 C19 1.535(8) . ?
C21 C22 1.499(10) . ?
C21 C23 1.519(10) . ?
C21 C24 1.543(10) . ?
C25 C27 1.443(12) . ?
C25 C26 1.472(11) . ?
C25 C28 1.547(13) . ?
C29 C30 1.509(9) . ?
C29 C32 1.513(10) . ?
C29 C31 1.528(10) . ?
C33 C34 1.456(12) . ?
C33 C35 1.462(12) . ?
C33 C36 1.507(11) . ?
C37 C38 1.458(12) . ?
C37 C39 1.472(11) . ?
C37 C40 1.485(12) . ?
C41 C42 1.41(2) . ?
C42 C43 1.41(2) . ?
C43 C44 1.42(2) . ?
C44 C45 1.41(2) . ?
C45 C46 1.59(2) . ?

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
O6 Ce1 O3 107.37(14) . . ?
O6 Ce1 O1 108.81(14) . . ?
O3 Ce1 O1 131.84(12) . . ?
O6 Ce1 O4 105.51(13) . . ?
O3 Ce1 O4 70.25(12) . . ?
O1 Ce1 O4 70.22(12) . . ?
O6 Ce1 O13 90.71(15) . . ?
O3 Ce1 O13 127.92(14) . . ?
O1 Ce1 O13 82.17(14) . . ?
O4 Ce1 O13 151.21(14) . . ?
O6 Ce1 O12 87.1(2) . . ?
O3 Ce1 O12 82.44(14) . . ?
O1 Ce1 O12 129.70(14) . . ?
O4 Ce1 O12 152.20(14) . . ?
O13 Ce1 O12 49.3(2) . . ?
O6 Ce1 O5 166.80(13) . . ?
O3 Ce1 O5 69.01(12) . . ?
O1 Ce1 O5 68.46(12) . . ?
O4 Ce1 O5 61.30(11) . . ?
O13 Ce1 O5 101.49(13) . . ?
O12 Ce1 O5 104.61(13) . . ?
O6 Ce1 N 86.51(15) . . ?
O3 Ce1 N 106.38(14) . . ?
O1 Ce1 N 106.5(2) . . ?
O4 Ce1 N 167.98(13) . . ?
O13 Ce1 N 24.6(2) . . ?
O12 Ce1 N 24.9(2) . . ?
O5 Ce1 N 106.68(13) . . ?
O6 Ce1 Ce3 128.79(11) . . ?
O3 Ce1 Ce3 36.29(8) . . ?
O1 Ce1 Ce3 95.61(9) . . ?
O4 Ce1 Ce3 42.04(8) . . ?
O13 Ce1 Ce3 137.87(10) . . ?
O12 Ce1 Ce3 111.00(11) . . ?
O5 Ce1 Ce3 41.44(8) . . ?
N Ce1 Ce3 129.20(10) . . ?
O6 Ce1 Ce2 129.17(11) . . ?
O3 Ce1 Ce2 95.51(8) . . ?
O1 Ce1 Ce2 36.43(8) . . ?
O4 Ce1 Ce2 41.39(9) . . ?
O13 Ce1 Ce2 110.13(11) . . ?
O12 Ce1 Ce2 141.61(11) . . ?
O5 Ce1 Ce2 41.49(8) . . ?
N Ce1 Ce2 129.97(12) . . ?
Ce3 Ce1 Ce2 59.228(13) . . ?
O7 Ce2 O8 97.1(2) . . ?
O7 Ce2 O1 106.43(15) . . ?
O8 Ce2 O1 100.56(15) . . ?
O7 Ce2 O2 100.25(15) . . ?
O8 Ce2 O2 104.59(15) . . ?
O1 Ce2 O2 140.41(14) . . ?
O7 Ce2 O5 162.19(15) . . ?
O8 Ce2 O5 100.03(14) . . ?
O1 Ce2 O5 75.03(13) . . ?
O2 Ce2 O5 70.88(13) . . ?
O7 Ce2 O4 98.65(14) . . ?
O8 Ce2 O4 164.20(14) . . ?
O1 Ce2 O4 75.53(13) . . ?
O2 Ce2 O4 71.93(13) . . ?
O5 Ce2 O4 64.18(11) . . ?
O7 Ce2 Ce3 122.24(13) . . ?
O8 Ce2 Ce3 125.86(12) . . ?
O1 Ce2 Ce3 101.62(10) . . ?
O2 Ce2 Ce3 38.80(9) . . ?
O5 Ce2 Ce3 41.84(8) . . ?
O4 Ce2 Ce3 42.63(8) . . ?
O7 Ce2 Ce1 125.79(11) . . ?
O8 Ce2 Ce1 125.60(12) . . ?
O1 Ce2 Ce1 41.33(10) . . ?
O2 Ce2 Ce1 99.15(9) . . ?
O5 Ce2 Ce1 44.51(8) . . ?
O4 Ce2 Ce1 42.67(8) . . ?
Ce3 Ce2 Ce1 60.348(11) . . ?
O10 Ce3 O9 97.5(2) . . ?
O10 Ce3 O3 100.07(14) . . ?
O9 Ce3 O3 106.4(2) . . ?
O10 Ce3 O2 106.81(15) . . ?
O9 Ce3 O2 99.1(2) . . ?
O3 Ce3 O2 139.96(13) . . ?
O10 Ce3 O5 100.65(14) . . ?
O9 Ce3 O5 161.18(15) . . ?
O3 Ce3 O5 75.51(13) . . ?
O2 Ce3 O5 70.83(13) . . ?
O10 Ce3 O4 164.35(14) . . ?
O9 Ce3 O4 98.18(14) . . ?
O3 Ce3 O4 74.79(13) . . ?
O2 Ce3 O4 71.33(12) . . ?
O5 Ce3 O4 63.85(12) . . ?
O10 Ce3 Ce2 127.60(12) . . ?
O9 Ce3 Ce2 120.92(13) . . ?
O3 Ce3 Ce2 101.30(10) . . ?
O2 Ce3 Ce2 38.66(9) . . ?
O5 Ce3 Ce2 41.93(8) . . ?
O4 Ce3 Ce2 42.07(9) . . ?
O10 Ce3 Ce1 124.77(11) . . ?
O9 Ce3 Ce1 125.75(11) . . ?
O3 Ce3 Ce1 40.89(10) . . ?
O2 Ce3 Ce1 99.08(9) . . ?
O5 Ce3 Ce1 44.56(8) . . ?
O4 Ce3 Ce1 42.78(8) . . ?
Ce2 Ce3 Ce1 60.423(13) . . ?
C1 O1 Ce2 131.9(3) . . ?
C1 O1 Ce1 125.7(3) . . ?
Ce2 O1 Ce1 102.24(14) . . ?
C5 O2 Ce2 129.0(4) . . ?
C5 O2 Ce3 128.5(4) . . ?
Ce2 O2 Ce3 102.54(14) . . ?
C9 O3 Ce3 130.9(3) . . ?
C9 O3 Ce1 126.2(3) . . ?
Ce3 O3 Ce1 102.83(14) . . ?
C13 O4 Ce2 124.5(3) . . ?
C13 O4 Ce3 123.8(3) . . ?
Ce2 O4 Ce3 95.31(12) . . ?
C13 O4 Ce1 115.4(3) . . ?
Ce2 O4 Ce1 95.93(13) . . ?
Ce3 O4 Ce1 95.18(12) . . ?
C17 O5 Ce3 122.7(3) . . ?
C17 O5 Ce2 123.2(3) . . ?
Ce3 O5 Ce2 96.23(12) . . ?
C17 O5 Ce1 119.5(3) . . ?
Ce3 O5 Ce1 94.00(12) . . ?
Ce2 O5 Ce1 94.00(11) . . ?
C21 O6 Ce1 167.6(4) . . ?
C25 O7 Ce2 170.6(4) . . ?
C29 O8 Ce2 172.3(4) . . ?
C33 O9 Ce3 168.4(4) . . ?
C37 O10 Ce3 170.4(4) . . ?
N O12 Ce1 96.5(4) . . ?
N O13 Ce1 97.3(4) . . ?
O11 N O13 122.4(6) . . ?
O11 N O12 121.7(6) . . ?
O13 N O12 115.9(5) . . ?
O11 N Ce1 172.5(5) . . ?
O13 N Ce1 58.1(3) . . ?
O12 N Ce1 58.6(3) . . ?
O1 C1 C4 109.2(5) . . ?
O1 C1 C2 109.1(5) . . ?
C4 C1 C2 109.5(5) . . ?
O1 C1 C3 109.9(5) . . ?
C4 C1 C3 109.8(5) . . ?
C2 C1 C3 109.3(5) . . ?
O2 C5 C8 109.1(5) . . ?
O2 C5 C6 109.1(5) . . ?
C8 C5 C6 110.1(5) . . ?
O2 C5 C7 108.9(5) . . ?
C8 C5 C7 109.8(6) . . ?
C6 C5 C7 109.8(6) . . ?
O3 C9 C12 109.0(5) . . ?
O3 C9 C11 109.0(5) . . ?
C12 C9 C11 110.8(6) . . ?
O3 C9 C10 107.3(5) . . ?
C12 C9 C10 110.2(5) . . ?
C11 C9 C10 110.4(6) . . ?
O4 C13 C14 108.8(5) . . ?
O4 C13 C16 109.1(5) . . ?
C14 C13 C16 109.9(5) . . ?
O4 C13 C15 108.2(5) . . ?
C14 C13 C15 110.5(5) . . ?
C16 C13 C15 110.3(6) . . ?
O5 C17 C20 109.9(5) . . ?
O5 C17 C18 108.9(4) . . ?
C20 C17 C18 110.1(5) . . ?
O5 C17 C19 107.4(4) . . ?
C20 C17 C19 110.6(5) . . ?
C18 C17 C19 109.9(5) . . ?
O6 C21 C22 108.6(6) . . ?
O6 C21 C23 109.7(5) . . ?
C22 C21 C23 109.9(7) . . ?
O6 C21 C24 108.2(5) . . ?
C22 C21 C24 111.6(7) . . ?
C23 C21 C24 108.8(6) . . ?
C27 C25 O7 110.0(6) . . ?
C27 C25 C26 112.0(9) . . ?
O7 C25 C26 109.0(6) . . ?
C27 C25 C28 108.9(9) . . ?
O7 C25 C28 106.4(6) . . ?
C26 C25 C28 110.4(8) . . ?
O8 C29 C30 108.9(5) . . ?
O8 C29 C32 108.6(5) . . ?
C30 C29 C32 110.2(6) . . ?
O8 C29 C31 108.9(5) . . ?
C30 C29 C31 110.1(6) . . ?
C32 C29 C31 110.2(6) . . ?
O9 C33 C34 110.3(7) . . ?
O9 C33 C35 108.9(7) . . ?
C34 C33 C35 115.3(8) . . ?
O9 C33 C36 108.4(6) . . ?
C34 C33 C36 105.1(8) . . ?
C35 C33 C36 108.6(8) . . ?
O10 C37 C38 110.9(6) . . ?
O10 C37 C39 109.5(6) . . ?
C38 C37 C39 109.5(8) . . ?
O10 C37 C40 108.6(6) . . ?
C38 C37 C40 108.8(9) . . ?
C39 C37 C40 109.6(9) . . ?
C41 C42 C43 126.1(19) . . ?
C42 C43 C44 119.9(16) . . ?
C45 C44 C43 121.7(15) . . ?
C44 C45 C46 102.4(12) . . ?