#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:38:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179196 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/35/4313575.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_4313575
loop_
_publ_author_name
'Steven C. F. Kui'
'Hung-Wing Li'
'Hung Kay Lee'
_publ_section_title
;
 Cerium(III) and Neodymium(III) Amides Derived from a Chelating 2-Pyridyl
 Amido Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2824
_journal_page_last               2826
_journal_paper_doi               10.1021/ic0340534
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C41 H83 Ce N6 Na O2 Si2'
_chemical_formula_weight         911.42
_chemical_name_systematic
;
  ?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.91(3)
_cell_angle_beta                 97.63(3)
_cell_angle_gamma                112.65(3)
_cell_formula_units_Z            2
_cell_length_a                   10.605(2)
_cell_length_b                   12.948(3)
_cell_length_c                   21.110(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2628.8(12)
_computing_cell_refinement       'BIOTEX RIGAKU'
_computing_data_collection       'RAXIS-IIC RIGAKU'
_computing_data_reduction        'BIOTEX RIGAKU'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device_type  'RAXIS-IIC RIGAKU'
_diffrn_measurement_method       IP
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8114
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.267
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.684
_refine_diff_density_min         -2.612
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1684P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                7636
_reflns_number_total             8114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0340534_3.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2628.7(9)
_cod_database_code               4313575
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
Ce1 Ce 0.47307(3) 0.72304(2) 0.239989(12) 0.0661(2) Uani 1 1 d . . .
Na1 Na 0.4123(3) 0.4421(2) 0.20817(13) 0.0886(6) Uani 1 1 d . . .
Si1 Si 0.7304(2) 0.74517(19) 0.39540(9) 0.0875(5) Uani 1 1 d . . .
Si2 Si 0.22550(17) 0.69603(15) 0.08167(7) 0.0693(4) Uani 1 1 d . . .
O1 O 0.5642(4) 0.6183(4) 0.18731(19) 0.0781(10) Uani 1 1 d . . .
O2 O 0.3178(5) 0.5554(4) 0.2594(2) 0.0797(10) Uani 1 1 d . . .
N1 N 0.6718(6) 0.8076(4) 0.3361(2) 0.0804(12) Uani 1 1 d . . .
N2 N 0.6814(6) 0.9225(5) 0.2582(2) 0.0816(13) Uani 1 1 d . . .
N3 N 0.3082(5) 0.7680(4) 0.1566(2) 0.0714(11) Uani 1 1 d . . .
N4 N 0.3471(6) 0.8591(5) 0.2585(2) 0.0809(13) Uani 1 1 d . . .
N5 N 0.4884(9) 0.2873(6) 0.2487(4) 0.117(2) Uani 1 1 d . . .
N6 N 0.2741(8) 0.2592(6) 0.1284(3) 0.1071(19) Uani 1 1 d . . .
C1 C 0.7397(6) 0.9080(5) 0.3160(3) 0.0774(14) Uani 1 1 d . . .
C2 C 0.8652(8) 0.9938(7) 0.3482(4) 0.102(2) Uani 1 1 d . . .
H2A H 0.9084 0.9849 0.3875 0.122 Uiso 1 1 calc R . .
C3 C 0.9224(10) 1.0894(8) 0.3213(5) 0.122(3) Uani 1 1 d . . .
H3A H 1.0061 1.1455 0.3422 0.146 Uiso 1 1 calc R . .
C4 C 0.8590(9) 1.1054(7) 0.2635(4) 0.114(3) Uani 1 1 d . . .
H4A H 0.8963 1.1724 0.2459 0.137 Uiso 1 1 calc R . .
C5 C 0.7376(7) 1.0176(6) 0.2325(3) 0.0861(16) Uani 1 1 d . . .
C6 C 0.6619(11) 1.0230(7) 0.1687(4) 0.119(3) Uani 1 1 d . . .
H6A H 0.5821 0.9534 0.1553 0.178 Uiso 1 1 calc R . .
H6B H 0.7222 1.0346 0.1373 0.178 Uiso 1 1 calc R . .
H6C H 0.6327 1.0844 0.1723 0.178 Uiso 1 1 calc R . .
C7 C 0.6332(11) 0.5903(7) 0.3727(4) 0.117(3) Uani 1 1 d . . .
H7A H 0.6476 0.5686 0.3307 0.176 Uiso 1 1 calc R . .
H7B H 0.5360 0.5712 0.3720 0.176 Uiso 1 1 calc R . .
H7C H 0.6658 0.5513 0.4036 0.176 Uiso 1 1 calc R . .
C8 C 0.9185(10) 0.7746(10) 0.4014(4) 0.119(3) Uani 1 1 d . . .
H8A H 0.9367 0.7552 0.3598 0.178 Uiso 1 1 calc R . .
H8B H 0.9430 0.7304 0.4316 0.178 Uiso 1 1 calc R . .
H8C H 0.9726 0.8533 0.4158 0.178 Uiso 1 1 calc R . .
C9 C 0.6967(9) 0.7837(9) 0.4787(3) 0.109(2) Uani 1 1 d . . .
C10 C 0.7567(18) 0.7246(15) 0.5285(5) 0.179(6) Uani 1 1 d . . .
H10A H 0.7413 0.7444 0.5706 0.269 Uiso 1 1 calc R . .
H10B H 0.8545 0.7484 0.5289 0.269 Uiso 1 1 calc R . .
H10C H 0.7116 0.6442 0.5169 0.269 Uiso 1 1 calc R . .
C11 C 0.7689(15) 0.9147(11) 0.4984(5) 0.177(6) Uani 1 1 d . . .
H11A H 0.7525 0.9336 0.5404 0.266 Uiso 1 1 calc R . .
H11B H 0.7315 0.9513 0.4677 0.266 Uiso 1 1 calc R . .
H11C H 0.8669 0.9393 0.4991 0.266 Uiso 1 1 calc R . .
C12 C 0.5468(12) 0.7468(13) 0.4783(5) 0.155(4) Uani 1 1 d . . .
H12A H 0.5316 0.7670 0.5204 0.232 Uiso 1 1 calc R . .
H12B H 0.5019 0.6665 0.4669 0.232 Uiso 1 1 calc R . .
H12C H 0.5092 0.7830 0.4474 0.232 Uiso 1 1 calc R . .
C13 C 0.2697(6) 0.8295(5) 0.1975(3) 0.0711(13) Uani 1 1 d . . .
C14 C 0.1566(7) 0.8621(6) 0.1844(3) 0.0856(16) Uani 1 1 d . . .
H14A H 0.1027 0.8442 0.1435 0.103 Uiso 1 1 calc R . .
C15 C 0.1283(8) 0.9212(7) 0.2338(4) 0.098(2) Uani 1 1 d . . .
H15A H 0.0552 0.9440 0.2254 0.117 Uiso 1 1 calc R . .
C16 C 0.2043(9) 0.9469(7) 0.2944(4) 0.098(2) Uani 1 1 d . . .
H16A H 0.1819 0.9842 0.3275 0.118 Uiso 1 1 calc R . .
C17 C 0.3148(9) 0.9164(6) 0.3051(3) 0.094(2) Uani 1 1 d . . .
C18 C 0.4055(14) 0.9409(10) 0.3690(4) 0.144(4) Uani 1 1 d . . .
H18A H 0.4765 0.9129 0.3661 0.216 Uiso 1 1 calc R . .
H18B H 0.3510 0.9046 0.4002 0.216 Uiso 1 1 calc R . .
H18C H 0.4476 1.0209 0.3821 0.216 Uiso 1 1 calc R . .
C19 C 0.0308(7) 0.6345(7) 0.0718(3) 0.0916(19) Uani 1 1 d . . .
H19A H 0.0022 0.5892 0.1055 0.137 Uiso 1 1 calc R . .
H19B H -0.0081 0.5884 0.0307 0.137 Uiso 1 1 calc R . .
H19C H -0.0012 0.6944 0.0740 0.137 Uiso 1 1 calc R . .
C20 C 0.2745(7) 0.5722(6) 0.0714(3) 0.0878(16) Uiso 1 1 d . . .
H20A H 0.2491 0.5273 0.1056 0.132 Uiso 1 1 calc R . .
H20B H 0.3728 0.5986 0.0726 0.132 Uiso 1 1 calc R . .
H20C H 0.2267 0.5274 0.0307 0.132 Uiso 1 1 calc R . .
C21 C 0.2761(8) 0.7835(6) 0.0133(3) 0.0882(17) Uani 1 1 d . . .
C22 C 0.4305(10) 0.8161(10) 0.0120(4) 0.132(3) Uani 1 1 d . . .
H22A H 0.4568 0.8609 -0.0222 0.197 Uiso 1 1 calc R . .
H22B H 0.4477 0.7490 0.0050 0.197 Uiso 1 1 calc R . .
H22C H 0.4839 0.8588 0.0525 0.197 Uiso 1 1 calc R . .
C23 C 0.2506(13) 0.8903(8) 0.0233(5) 0.135(3) Uani 1 1 d . . .
H23A H 0.2769 0.9337 -0.0114 0.203 Uiso 1 1 calc R . .
H23B H 0.3048 0.9339 0.0634 0.203 Uiso 1 1 calc R . .
H23C H 0.1540 0.8709 0.0243 0.203 Uiso 1 1 calc R . .
C24 C 0.1969(11) 0.7151(8) -0.0516(3) 0.119(3) Uani 1 1 d . . .
H24A H 0.2235 0.7608 -0.0854 0.179 Uiso 1 1 calc R . .
H24B H 0.0991 0.6914 -0.0522 0.179 Uiso 1 1 calc R . .
H24C H 0.2183 0.6500 -0.0580 0.179 Uiso 1 1 calc R . .
C25 C 0.6819(7) 0.6325(6) 0.1592(3) 0.0799(15) Uani 1 1 d . . .
C26 C 0.7253(9) 0.7408(8) 0.1285(4) 0.108(2) Uani 1 1 d . . .
H26A H 0.6509 0.7369 0.0958 0.163 Uiso 1 1 calc R . .
H26B H 0.8057 0.7503 0.1095 0.163 Uiso 1 1 calc R . .
H26C H 0.7468 0.8036 0.1609 0.163 Uiso 1 1 calc R . .
C27 C 0.6468(9) 0.5340(8) 0.1086(5) 0.121(3) Uani 1 1 d . . .
H27A H 0.5720 0.5304 0.0762 0.181 Uiso 1 1 calc R . .
H27B H 0.6192 0.4656 0.1281 0.181 Uiso 1 1 calc R . .
H27C H 0.7266 0.5429 0.0892 0.181 Uiso 1 1 calc R . .
C28 C 0.8019(8) 0.6417(9) 0.2115(4) 0.110(3) Uani 1 1 d . . .
H28A H 0.7766 0.5735 0.2312 0.165 Uiso 1 1 calc R . .
H28B H 0.8214 0.7045 0.2437 0.165 Uiso 1 1 calc R . .
H28C H 0.8828 0.6529 0.1925 0.165 Uiso 1 1 calc R . .
C29 C 0.1920(7) 0.5122(6) 0.2838(3) 0.0861(17) Uani 1 1 d . . .
C30 C 0.1888(11) 0.4123(9) 0.3183(6) 0.138(4) Uani 1 1 d . . .
H30A H 0.2641 0.4371 0.3541 0.207 Uiso 1 1 calc R . .
H30B H 0.1978 0.3566 0.2889 0.207 Uiso 1 1 calc R . .
H30C H 0.1023 0.3800 0.3336 0.207 Uiso 1 1 calc R . .
C31 C 0.1800(14) 0.6017(10) 0.3271(7) 0.177(6) Uani 1 1 d . . .
H31A H 0.2553 0.6276 0.3630 0.265 Uiso 1 1 calc R . .
H31B H 0.0935 0.5720 0.3425 0.265 Uiso 1 1 calc R . .
H31C H 0.1836 0.6636 0.3038 0.265 Uiso 1 1 calc R . .
C32 C 0.0727(11) 0.4697(13) 0.2268(6) 0.173(6) Uani 1 1 d . . .
H32A H 0.0720 0.5319 0.2047 0.259 Uiso 1 1 calc R . .
H32B H -0.0135 0.4353 0.2420 0.259 Uiso 1 1 calc R . .
H32C H 0.0845 0.4151 0.1977 0.259 Uiso 1 1 calc R . .
C33 C 0.6331(13) 0.3147(11) 0.2503(6) 0.146(4) Uani 1 1 d . . .
H33A H 0.6559 0.2550 0.2659 0.219 Uiso 1 1 calc R . .
H33B H 0.6863 0.3838 0.2785 0.219 Uiso 1 1 calc R . .
H33C H 0.6542 0.3237 0.2077 0.219 Uiso 1 1 calc R . .
C34 C 0.4509(16) 0.2696(10) 0.3121(6) 0.157(5) Uani 1 1 d . . .
H34A H 0.4789 0.2129 0.3286 0.236 Uiso 1 1 calc R . .
H34B H 0.3523 0.2453 0.3089 0.236 Uiso 1 1 calc R . .
H34C H 0.4968 0.3390 0.3408 0.236 Uiso 1 1 calc R . .
C35 C 0.4055(15) 0.1853(10) 0.2036(7) 0.161(5) Uani 1 1 d . . .
H35A H 0.4589 0.1391 0.2034 0.193 Uiso 1 1 calc R . .
H35B H 0.3238 0.1442 0.2218 0.193 Uiso 1 1 calc R . .
C36 C 0.362(3) 0.1908(17) 0.1428(9) 0.111(5) Uani 0.50 1 d P . .
H36A H 0.3088 0.1142 0.1218 0.133 Uiso 1 1 calc R . .
H36B H 0.4432 0.2217 0.1224 0.133 Uiso 1 1 calc R . .
C36' C 0.277(3) 0.1693(19) 0.1653(13) 0.134(7) Uani 0.50 1 d P . .
C37 C 0.1308(15) 0.2151(13) 0.1287(9) 0.209(8) Uani 1 1 d . . .
H37A H 0.0859 0.1477 0.0983 0.314 Uiso 1 1 calc R . .
H37B H 0.0946 0.2699 0.1168 0.314 Uiso 1 1 calc R . .
H37C H 0.1140 0.1977 0.1710 0.314 Uiso 1 1 calc R . .
C38 C 0.2974(16) 0.2758(10) 0.0640(6) 0.153(5) Uani 1 1 d . . .
H38A H 0.2441 0.2069 0.0356 0.229 Uiso 1 1 calc R . .
H38B H 0.3942 0.2973 0.0625 0.229 Uiso 1 1 calc R . .
H38C H 0.2695 0.3343 0.0506 0.229 Uiso 1 1 calc R . .
C39 C 0.215(3) 0.744(3) 0.5511(17) 0.301(16) Uani 1 1 d . . .
H39A H 0.3039 0.7642 0.5780 0.452 Uiso 1 1 calc R . .
H39B H 0.1650 0.7822 0.5695 0.452 Uiso 1 1 calc R . .
H39C H 0.2286 0.7641 0.5089 0.452 Uiso 1 1 calc R . .
C40 C 0.146(4) 0.637(3) 0.547(2) 0.36(3) Uani 1 1 d . . .
H40A H 0.1195 0.6296 0.5891 0.432 Uiso 1 1 calc R . .
H40B H 0.2200 0.6094 0.5488 0.432 Uiso 1 1 calc R . .
C41 C 0.032(4) 0.543(2) 0.508(2) 0.261(12) Uani 1 1 d . . .
H41A H -0.0410 0.5685 0.5138 0.314 Uiso 1 1 calc R . .
H41B H 0.0529 0.5640 0.4658 0.314 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'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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 O2 85.27(16) . . ?
O1 Ce1 N1 96.85(16) . . ?
O2 Ce1 N1 109.80(17) . . ?
O1 Ce1 N3 108.08(15) . . ?
O2 Ce1 N3 97.54(16) . . ?
N1 Ce1 N3 144.35(16) . . ?
O1 Ce1 N4 159.21(17) . . ?
O2 Ce1 N4 102.59(17) . . ?
N1 Ce1 N4 98.43(17) . . ?
N3 Ce1 N4 52.21(14) . . ?
O1 Ce1 N2 100.59(17) . . ?
O2 Ce1 N2 161.18(16) . . ?
N1 Ce1 N2 52.00(16) . . ?
N3 Ce1 N2 97.57(17) . . ?
N4 Ce1 N2 78.18(18) . . ?
O1 Ce1 C13 133.92(15) . . ?
O2 Ce1 C13 98.19(16) . . ?
N1 Ce1 C13 123.97(16) . . ?
N3 Ce1 C13 25.84(14) . . ?
N4 Ce1 C13 26.69(15) . . ?
N2 Ce1 C13 90.60(17) . . ?
O1 Ce1 C1 99.77(16) . . ?
O2 Ce1 C1 135.51(16) . . ?
N1 Ce1 C1 25.87(16) . . ?
N3 Ce1 C1 121.78(17) . . ?
N4 Ce1 C1 88.13(18) . . ?
N2 Ce1 C1 26.13(16) . . ?
C13 Ce1 C1 108.49(17) . . ?
O1 Ce1 Na1 42.53(12) . . ?
O2 Ce1 Na1 42.77(12) . . ?
N1 Ce1 Na1 106.94(13) . . ?
N3 Ce1 Na1 108.67(12) . . ?
N4 Ce1 Na1 142.31(13) . . ?
N2 Ce1 Na1 139.50(14) . . ?
C13 Ce1 Na1 125.73(12) . . ?
C1 Ce1 Na1 125.78(13) . . ?
O1 Na1 O2 81.50(16) . . ?
O1 Na1 N5 124.6(2) . . ?
O2 Na1 N5 131.0(2) . . ?
O1 Na1 N6 128.7(2) . . ?
O2 Na1 N6 126.0(2) . . ?
N5 Na1 N6 72.8(2) . . ?
O1 Na1 Ce1 40.64(10) . . ?
O2 Na1 Ce1 40.88(11) . . ?
N5 Na1 Ce1 142.8(2) . . ?
N6 Na1 Ce1 144.34(19) . . ?
N1 Si1 C7 106.3(3) . . ?
N1 Si1 C8 113.1(4) . . ?
C7 Si1 C8 107.0(5) . . ?
N1 Si1 C9 113.7(3) . . ?
C7 Si1 C9 107.6(5) . . ?
C8 Si1 C9 108.7(4) . . ?
N3 Si2 C20 106.7(3) . . ?
N3 Si2 C19 114.1(3) . . ?
C20 Si2 C19 105.6(3) . . ?
N3 Si2 C21 113.6(3) . . ?
C20 Si2 C21 108.7(3) . . ?
C19 Si2 C21 107.7(3) . . ?
C25 O1 Ce1 139.6(4) . . ?
C25 O1 Na1 122.6(4) . . ?
Ce1 O1 Na1 96.83(15) . . ?
C29 O2 Ce1 139.2(4) . . ?
C29 O2 Na1 124.0(4) . . ?
Ce1 O2 Na1 96.35(16) . . ?
C1 N1 Si1 128.6(4) . . ?
C1 N1 Ce1 98.4(3) . . ?
Si1 N1 Ce1 130.8(3) . . ?
C5 N2 C1 121.3(6) . . ?
C5 N2 Ce1 143.9(4) . . ?
C1 N2 Ce1 94.7(4) . . ?
C13 N3 Si2 129.8(4) . . ?
C13 N3 Ce1 97.5(3) . . ?
Si2 N3 Ce1 128.2(2) . . ?
C17 N4 C13 120.7(6) . . ?
C17 N4 Ce1 142.6(5) . . ?
C13 N4 Ce1 94.1(3) . . ?
C33 N5 C34 111.4(11) . . ?
C33 N5 C35 110.3(11) . . ?
C34 N5 C35 109.0(11) . . ?
C33 N5 Na1 112.8(6) . . ?
C34 N5 Na1 107.7(6) . . ?
C35 N5 Na1 105.4(6) . . ?
C37 N6 C38 109.0(11) . . ?
C37 N6 C36' 86.0(14) . . ?
C38 N6 C36' 130.1(13) . . ?
C37 N6 C36 122.4(13) . . ?
C38 N6 C36 97.7(10) . . ?
C36' N6 C36 40.4(11) . . ?
C37 N6 Na1 113.6(7) . . ?
C38 N6 Na1 111.5(6) . . ?
C36' N6 Na1 104.2(10) . . ?
C36 N6 Na1 101.4(9) . . ?
N1 C1 N2 114.9(5) . . ?
N1 C1 C2 126.2(6) . . ?
N2 C1 C2 118.8(6) . . ?
N1 C1 Ce1 55.8(3) . . ?
N2 C1 Ce1 59.1(3) . . ?
C2 C1 Ce1 177.1(5) . . ?
C3 C2 C1 119.4(7) . . ?
C2 C3 C4 121.3(7) . . ?
C3 C4 C5 117.5(7) . . ?
N2 C5 C4 121.6(7) . . ?
N2 C5 C6 115.8(6) . . ?
C4 C5 C6 122.6(7) . . ?
C12 C9 C10 109.2(10) . . ?
C12 C9 C11 108.9(10) . . ?
C10 C9 C11 109.4(10) . . ?
C12 C9 Si1 110.4(6) . . ?
C10 C9 Si1 109.1(7) . . ?
C11 C9 Si1 109.7(7) . . ?
N3 C13 N4 114.8(5) . . ?
N3 C13 C14 126.6(5) . . ?
N4 C13 C14 118.6(5) . . ?
N3 C13 Ce1 56.7(3) . . ?
N4 C13 Ce1 59.2(3) . . ?
C14 C13 Ce1 168.2(4) . . ?
C15 C14 C13 118.5(6) . . ?
C16 C15 C14 121.9(7) . . ?
C15 C16 C17 118.2(6) . . ?
N4 C17 C16 122.2(7) . . ?
N4 C17 C18 115.0(7) . . ?
C16 C17 C18 122.8(7) . . ?
C23 C21 C24 110.7(7) . . ?
C23 C21 C22 108.7(8) . . ?
C24 C21 C22 107.1(7) . . ?
C23 C21 Si2 110.3(5) . . ?
C24 C21 Si2 110.8(5) . . ?
C22 C21 Si2 109.1(6) . . ?
O1 C25 C27 108.9(6) . . ?
O1 C25 C26 109.7(6) . . ?
C27 C25 C26 109.6(7) . . ?
O1 C25 C28 109.3(5) . . ?
C27 C25 C28 111.0(7) . . ?
C26 C25 C28 108.3(7) . . ?
O2 C29 C31 110.2(6) . . ?
O2 C29 C30 108.4(6) . . ?
C31 C29 C30 111.9(8) . . ?
O2 C29 C32 108.0(6) . . ?
C31 C29 C32 110.1(9) . . ?
C30 C29 C32 108.1(8) . . ?
C36 C35 N5 121.3(13) . . ?
C35 C36 N6 118.5(14) . . ?
N6 C36' C37 46.0(9) . . ?
N6 C37 C36' 48.0(10) . . ?
C39 C40 C41 142(4) . . ?
C41 C41 C40 155(7) 2_566 . ?
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 2.258(4) . ?
Ce1 O2 2.266(4) . ?
Ce1 N1 2.557(5) . ?
Ce1 N3 2.570(5) . ?
Ce1 N4 2.626(5) . ?
Ce1 N2 2.635(6) . ?
Ce1 C13 3.050(6) . ?
Ce1 C1 3.060(6) . ?
Ce1 Na1 3.442(3) . ?
Na1 O1 2.343(5) . ?
Na1 O2 2.352(5) . ?
Na1 N5 2.588(8) . ?
Na1 N6 2.592(7) . ?
Si1 N1 1.711(5) . ?
Si1 C7 1.860(9) . ?
Si1 C8 1.866(9) . ?
Si1 C9 1.912(8) . ?
Si2 N3 1.714(5) . ?
Si2 C20 1.873(7) . ?
Si2 C19 1.881(7) . ?
Si2 C21 1.901(7) . ?
O1 C25 1.407(7) . ?
O2 C29 1.416(7) . ?
N1 C1 1.349(8) . ?
N2 C5 1.334(8) . ?
N2 C1 1.352(8) . ?
N3 C13 1.341(7) . ?
N4 C17 1.350(8) . ?
N4 C13 1.374(8) . ?
N5 C33 1.431(15) . ?
N5 C34 1.455(14) . ?
N5 C35 1.461(15) . ?
N6 C37 1.403(15) . ?
N6 C38 1.430(14) . ?
N6 C36' 1.45(2) . ?
N6 C36 1.53(2) . ?
C1 C2 1.409(9) . ?
C2 C3 1.353(12) . ?
C3 C4 1.382(12) . ?
C4 C5 1.387(11) . ?
C5 C6 1.495(10) . ?
C9 C12 1.471(14) . ?
C9 C10 1.550(13) . ?
C9 C11 1.567(16) . ?
C13 C14 1.417(8) . ?
C14 C15 1.384(9) . ?
C15 C16 1.363(11) . ?
C16 C17 1.371(11) . ?
C17 C18 1.486(12) . ?
C21 C23 1.514(12) . ?
C21 C24 1.522(11) . ?
C21 C22 1.530(12) . ?
C25 C27 1.499(10) . ?
C25 C26 1.517(11) . ?
C25 C28 1.532(10) . ?
C29 C31 1.481(12) . ?
C29 C30 1.519(10) . ?
C29 C32 1.524(14) . ?
C35 C36 1.32(2) . ?
C36' C37 1.95(3) . ?
C39 C40 1.28(4) . ?
C40 C41 1.45(4) . ?
C41 C41 1.05(4) 2_566 ?
