#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:38:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179196 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/35/4313576.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_4313576
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 N6 Na Nd O2 Si2'
_chemical_formula_weight         915.54
_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 0.842
_diffrn_measured_fraction_theta_max 0.842
_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    0.0682
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8205
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  1.122
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            PALE_BLUE
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.134
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.0277(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.171
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1099P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                7619
_reflns_number_total             8205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0340534_4.cif
_cod_data_source_block           Compound4
_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               4313576
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
Nd1 Nd 0.47443(3) 0.72423(2) 0.240238(12) 0.06077(16) Uani 1 1 d . . .
Na1 Na 0.4133(3) 0.4442(2) 0.20827(13) 0.0840(6) Uani 1 1 d . . .
Si1 Si 0.7290(2) 0.74426(17) 0.39527(8) 0.0815(5) Uani 1 1 d . . .
Si2 Si 0.22741(16) 0.69481(14) 0.08232(7) 0.0644(4) Uani 1 1 d . . .
O1 O 0.5648(4) 0.6219(3) 0.18709(18) 0.0740(10) Uani 1 1 d . . .
O2 O 0.3207(4) 0.5601(3) 0.26090(19) 0.0748(10) Uani 1 1 d . . .
N1 N 0.6694(5) 0.8063(4) 0.3360(2) 0.0760(12) Uani 1 1 d . . .
N2 N 0.6795(6) 0.9210(4) 0.2579(2) 0.0752(12) Uani 1 1 d . . .
N3 N 0.3125(5) 0.7665(4) 0.1573(2) 0.0641(10) Uani 1 1 d . . .
N4 N 0.3472(5) 0.8562(4) 0.2588(2) 0.0734(12) Uani 1 1 d . . .
N5 N 0.4900(9) 0.2891(6) 0.2480(4) 0.115(2) Uani 1 1 d . . .
N6 N 0.2726(8) 0.2605(5) 0.1290(3) 0.1026(19) Uani 1 1 d . . .
C1 C 0.7386(6) 0.9065(5) 0.3157(3) 0.0735(14) Uani 1 1 d . . .
C2 C 0.8643(8) 0.9946(6) 0.3486(3) 0.098(2) Uani 1 1 d . . .
H2A H 0.9074 0.9865 0.3882 0.117 Uiso 1 1 calc R . .
C3 C 0.9209(9) 1.0913(7) 0.3210(4) 0.114(3) Uani 1 1 d . . .
H3A H 1.0035 1.1486 0.3419 0.136 Uiso 1 1 calc R . .
C4 C 0.8576(8) 1.1049(6) 0.2631(4) 0.103(2) Uani 1 1 d . . .
H4A H 0.8951 1.1714 0.2452 0.124 Uiso 1 1 calc R . .
C5 C 0.7363(7) 1.0173(5) 0.2318(3) 0.0811(16) Uani 1 1 d . . .
C6 C 0.6617(10) 1.0231(6) 0.1680(4) 0.110(3) Uani 1 1 d . . .
H6A H 0.5818 0.9537 0.1545 0.165 Uiso 1 1 calc R . .
H6B H 0.7225 1.0347 0.1369 0.165 Uiso 1 1 calc R . .
H6C H 0.6328 1.0847 0.1717 0.165 Uiso 1 1 calc R . .
C7 C 0.6304(9) 0.5878(6) 0.3738(4) 0.107(2) Uani 1 1 d . . .
H7A H 0.6438 0.5647 0.3319 0.161 Uiso 1 1 calc R . .
H7B H 0.5335 0.5690 0.3735 0.161 Uiso 1 1 calc R . .
H7C H 0.6635 0.5495 0.4051 0.161 Uiso 1 1 calc R . .
C8 C 0.9185(9) 0.7749(8) 0.4008(4) 0.108(2) Uani 1 1 d . . .
H8A H 0.9363 0.7554 0.3592 0.162 Uiso 1 1 calc R . .
H8B H 0.9440 0.7313 0.4310 0.162 Uiso 1 1 calc R . .
H8C H 0.9721 0.8538 0.4149 0.162 Uiso 1 1 calc R . .
C9 C 0.6974(9) 0.7841(8) 0.4791(3) 0.104(2) Uani 1 1 d . . .
C10 C 0.7587(14) 0.7254(12) 0.5282(4) 0.166(5) Uani 1 1 d . . .
H10A H 0.7437 0.7448 0.5704 0.249 Uiso 1 1 calc R . .
H10B H 0.8564 0.7498 0.5283 0.249 Uiso 1 1 calc R . .
H10C H 0.7140 0.6451 0.5164 0.249 Uiso 1 1 calc R . .
C11 C 0.7638(13) 0.9126(9) 0.4978(4) 0.159(4) Uani 1 1 d . . .
H11A H 0.7471 0.9310 0.5399 0.239 Uiso 1 1 calc R . .
H11B H 0.7238 0.9475 0.4670 0.239 Uiso 1 1 calc R . .
H11C H 0.8619 0.9396 0.4983 0.239 Uiso 1 1 calc R . .
C12 C 0.5449(11) 0.7445(11) 0.4794(4) 0.148(4) Uani 1 1 d . . .
H12A H 0.5302 0.7648 0.5215 0.222 Uiso 1 1 calc R . .
H12B H 0.5016 0.6640 0.4684 0.222 Uiso 1 1 calc R . .
H12C H 0.5053 0.7793 0.4484 0.222 Uiso 1 1 calc R . .
C13 C 0.2726(6) 0.8293(5) 0.1980(3) 0.0654(12) Uani 1 1 d . . .
C14 C 0.1614(6) 0.8627(5) 0.1851(3) 0.0781(15) Uani 1 1 d . . .
H14A H 0.1084 0.8456 0.1440 0.094 Uiso 1 1 calc R . .
C15 C 0.1316(8) 0.9217(6) 0.2346(4) 0.0916(19) Uani 1 1 d . . .
H15A H 0.0581 0.9440 0.2264 0.110 Uiso 1 1 calc R . .
C16 C 0.2091(8) 0.9470(6) 0.2949(4) 0.092(2) Uani 1 1 d . . .
H16A H 0.1886 0.9859 0.3280 0.110 Uiso 1 1 calc R . .
C17 C 0.3164(8) 0.9144(6) 0.3058(3) 0.0877(19) Uani 1 1 d . . .
C18 C 0.4115(12) 0.9426(8) 0.3702(4) 0.135(4) Uani 1 1 d . . .
H18A H 0.4825 0.9146 0.3672 0.202 Uiso 1 1 calc R . .
H18B H 0.3589 0.9081 0.4023 0.202 Uiso 1 1 calc R . .
H18C H 0.4536 1.0230 0.3820 0.202 Uiso 1 1 calc R . .
C19 C 0.0317(6) 0.6336(6) 0.0732(3) 0.0855(17) Uani 1 1 d . . .
H19A H 0.0037 0.5884 0.1070 0.128 Uiso 1 1 calc R . .
H19B H -0.0080 0.5876 0.0322 0.128 Uiso 1 1 calc R . .
H19C H 0.0003 0.6939 0.0757 0.128 Uiso 1 1 calc R . .
C20 C 0.2761(7) 0.5703(5) 0.0712(3) 0.0825(16) Uiso 1 1 d . . .
H20A H 0.2510 0.5249 0.1053 0.124 Uiso 1 1 calc R . .
H20B H 0.3744 0.5965 0.0722 0.124 Uiso 1 1 calc R . .
H20C H 0.2279 0.5258 0.0305 0.124 Uiso 1 1 calc R . .
C21 C 0.2786(8) 0.7828(6) 0.0140(3) 0.0825(17) Uani 1 1 d . . .
C22 C 0.4321(9) 0.8138(8) 0.0116(4) 0.124(3) Uani 1 1 d . . .
H22A H 0.4579 0.8585 -0.0227 0.186 Uiso 1 1 calc R . .
H22B H 0.4479 0.7461 0.0040 0.186 Uiso 1 1 calc R . .
H22C H 0.4870 0.8561 0.0519 0.186 Uiso 1 1 calc R . .
C23 C 0.2522(12) 0.8897(7) 0.0232(4) 0.126(3) Uani 1 1 d . . .
H23A H 0.2787 0.9327 -0.0117 0.189 Uiso 1 1 calc R . .
H23B H 0.3058 0.9340 0.0633 0.189 Uiso 1 1 calc R . .
H23C H 0.1554 0.8700 0.0239 0.189 Uiso 1 1 calc R . .
C24 C 0.1944(10) 0.7138(7) -0.0507(3) 0.106(2) Uani 1 1 d . . .
H24A H 0.2201 0.7587 -0.0849 0.159 Uiso 1 1 calc R . .
H24B H 0.0972 0.6920 -0.0501 0.159 Uiso 1 1 calc R . .
H24C H 0.2132 0.6474 -0.0576 0.159 Uiso 1 1 calc R . .
C25 C 0.6811(6) 0.6344(5) 0.1599(3) 0.0726(14) Uani 1 1 d . . .
C26 C 0.7276(9) 0.7426(7) 0.1272(4) 0.107(2) Uani 1 1 d . . .
H26A H 0.6534 0.7390 0.0945 0.160 Uiso 1 1 calc R . .
H26B H 0.8071 0.7493 0.1080 0.160 Uiso 1 1 calc R . .
H26C H 0.7514 0.8070 0.1588 0.160 Uiso 1 1 calc R . .
C27 C 0.6472(8) 0.5350(7) 0.1090(4) 0.113(3) Uani 1 1 d . . .
H27A H 0.5725 0.5308 0.0764 0.170 Uiso 1 1 calc R . .
H27B H 0.6201 0.4667 0.1286 0.170 Uiso 1 1 calc R . .
H27C H 0.7274 0.5445 0.0898 0.170 Uiso 1 1 calc R . .
C28 C 0.8018(7) 0.6438(7) 0.2123(3) 0.099(2) Uani 1 1 d . . .
H28A H 0.7768 0.5756 0.2320 0.149 Uiso 1 1 calc R . .
H28B H 0.8215 0.7067 0.2444 0.149 Uiso 1 1 calc R . .
H28C H 0.8826 0.6550 0.1932 0.149 Uiso 1 1 calc R . .
C29 C 0.1950(7) 0.5132(6) 0.2846(3) 0.0804(16) Uani 1 1 d . . .
C30 C 0.1888(10) 0.4123(8) 0.3171(5) 0.132(3) Uani 1 1 d . . .
H30A H 0.2632 0.4350 0.3532 0.197 Uiso 1 1 calc R . .
H30B H 0.1974 0.3573 0.2871 0.197 Uiso 1 1 calc R . .
H30C H 0.1017 0.3801 0.3319 0.197 Uiso 1 1 calc R . .
C31 C 0.1820(13) 0.6011(9) 0.3297(6) 0.180(6) Uani 1 1 d . . .
H31A H 0.2576 0.6264 0.3654 0.269 Uiso 1 1 calc R . .
H31B H 0.0958 0.5696 0.3453 0.269 Uiso 1 1 calc R . .
H31C H 0.1841 0.6638 0.3074 0.269 Uiso 1 1 calc R . .
C32 C 0.0753(10) 0.4765(11) 0.2287(5) 0.161(5) Uani 1 1 d . . .
H32A H 0.0779 0.5407 0.2078 0.241 Uiso 1 1 calc R . .
H32B H -0.0107 0.4442 0.2443 0.241 Uiso 1 1 calc R . .
H32C H 0.0829 0.4213 0.1984 0.241 Uiso 1 1 calc R . .
C33 C 0.6364(11) 0.3161(9) 0.2513(6) 0.141(4) Uani 1 1 d . . .
H33A H 0.6577 0.2558 0.2669 0.211 Uiso 1 1 calc R . .
H33B H 0.6889 0.3846 0.2800 0.211 Uiso 1 1 calc R . .
H33C H 0.6598 0.3259 0.2091 0.211 Uiso 1 1 calc R . .
C34 C 0.4533(14) 0.2703(9) 0.3113(6) 0.151(4) Uani 1 1 d . . .
H34A H 0.4817 0.2135 0.3272 0.227 Uiso 1 1 calc R . .
H34B H 0.3547 0.2455 0.3083 0.227 Uiso 1 1 calc R . .
H34C H 0.4992 0.3393 0.3403 0.227 Uiso 1 1 calc R . .
C35 C 0.4101(13) 0.1878(8) 0.2026(6) 0.149(4) Uani 1 1 d . . .
H35A H 0.4673 0.1450 0.2005 0.179 Uiso 1 1 calc R . .
H35B H 0.3311 0.1430 0.2214 0.179 Uiso 1 1 calc R . .
C36 C 0.364(2) 0.1938(15) 0.1449(8) 0.104(5) Uani 0.50 1 d P . .
H36A H 0.3109 0.1169 0.1242 0.125 Uiso 1 1 calc R . .
H36B H 0.4433 0.2249 0.1236 0.125 Uiso 1 1 calc R . .
C36' C 0.275(2) 0.1698(15) 0.1660(11) 0.116(6) Uani 0.50 1 d P . .
C37 C 0.1277(14) 0.2173(12) 0.1278(7) 0.191(6) Uani 1 1 d . . .
H37A H 0.0832 0.1500 0.0974 0.286 Uiso 1 1 calc R . .
H37B H 0.0930 0.2727 0.1152 0.286 Uiso 1 1 calc R . .
H37C H 0.1084 0.2001 0.1699 0.286 Uiso 1 1 calc R . .
C38 C 0.2966(13) 0.2749(9) 0.0648(5) 0.145(4) Uani 1 1 d . . .
H38A H 0.2429 0.2056 0.0370 0.217 Uiso 1 1 calc R . .
H38B H 0.3933 0.2954 0.0637 0.217 Uiso 1 1 calc R . .
H38C H 0.2698 0.3335 0.0506 0.217 Uiso 1 1 calc R . .
C39 C 0.210(2) 0.7449(19) 0.5584(14) 0.295(14) Uani 1 1 d . . .
H39A H 0.2989 0.7663 0.5851 0.443 Uiso 1 1 calc R . .
H39B H 0.1527 0.7713 0.5807 0.443 Uiso 1 1 calc R . .
H39C H 0.2217 0.7778 0.5191 0.443 Uiso 1 1 calc R . .
C40 C 0.150(3) 0.634(2) 0.5451(15) 0.309(17) Uani 1 1 d . . .
H40A H 0.1461 0.6104 0.5876 0.371 Uiso 1 1 calc R . .
H40B H 0.2228 0.6160 0.5301 0.371 Uiso 1 1 calc R . .
C41 C 0.028(3) 0.5509(15) 0.5075(12) 0.253(12) Uani 1 1 d . . .
H41A H -0.0436 0.5676 0.5241 0.303 Uiso 1 1 calc R . .
H41B H 0.0308 0.5777 0.4657 0.303 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'
Nd Nd -0.1943 3.0179 '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 Nd1 O2 86.63(15) . . ?
O1 Nd1 N3 106.84(14) . . ?
O2 Nd1 N3 97.52(15) . . ?
O1 Nd1 N1 97.28(16) . . ?
O2 Nd1 N1 108.64(16) . . ?
N3 Nd1 N1 145.31(16) . . ?
O1 Nd1 N4 158.82(16) . . ?
O2 Nd1 N4 101.15(16) . . ?
N3 Nd1 N4 52.92(14) . . ?
N1 Nd1 N4 98.77(16) . . ?
O1 Nd1 N2 100.27(16) . . ?
O2 Nd1 N2 160.62(15) . . ?
N3 Nd1 N2 97.75(16) . . ?
N1 Nd1 N2 52.77(16) . . ?
N4 Nd1 N2 78.87(17) . . ?
O1 Nd1 C13 133.30(14) . . ?
O2 Nd1 C13 97.85(15) . . ?
N3 Nd1 C13 26.47(13) . . ?
N1 Nd1 C13 124.20(15) . . ?
N4 Nd1 C13 26.69(14) . . ?
N2 Nd1 C13 90.57(16) . . ?
O1 Nd1 C1 99.63(16) . . ?
O2 Nd1 C1 134.73(16) . . ?
N3 Nd1 C1 122.46(16) . . ?
N1 Nd1 C1 26.27(16) . . ?
N4 Nd1 C1 88.90(17) . . ?
N2 Nd1 C1 26.51(16) . . ?
C13 Nd1 C1 108.82(16) . . ?
O1 Nd1 Na1 43.07(11) . . ?
O2 Nd1 Na1 43.59(11) . . ?
N3 Nd1 Na1 107.94(11) . . ?
N1 Nd1 Na1 106.72(13) . . ?
N4 Nd1 Na1 141.49(13) . . ?
N2 Nd1 Na1 139.64(13) . . ?
C13 Nd1 Na1 125.51(12) . . ?
C1 Nd1 Na1 125.67(13) . . ?
O1 Na1 O2 80.81(15) . . ?
O1 Na1 N5 124.9(2) . . ?
O2 Na1 N5 131.2(2) . . ?
O1 Na1 N6 129.2(2) . . ?
O2 Na1 N6 126.2(2) . . ?
N5 Na1 N6 72.7(2) . . ?
O1 Na1 Nd1 40.34(9) . . ?
O2 Na1 Nd1 40.49(10) . . ?
N5 Na1 Nd1 142.9(2) . . ?
N6 Na1 Nd1 144.41(17) . . ?
N1 Si1 C7 106.8(3) . . ?
N1 Si1 C8 112.9(3) . . ?
C7 Si1 C8 107.6(4) . . ?
N1 Si1 C9 113.7(3) . . ?
C7 Si1 C9 107.2(4) . . ?
C8 Si1 C9 108.3(4) . . ?
N3 Si2 C20 106.5(3) . . ?
N3 Si2 C19 114.3(3) . . ?
C20 Si2 C19 105.7(3) . . ?
N3 Si2 C21 113.3(3) . . ?
C20 Si2 C21 108.4(3) . . ?
C19 Si2 C21 108.1(3) . . ?
C25 O1 Nd1 140.7(4) . . ?
C25 O1 Na1 121.5(4) . . ?
Nd1 O1 Na1 96.60(15) . . ?
C29 O2 Nd1 141.9(4) . . ?
C29 O2 Na1 121.5(4) . . ?
Nd1 O2 Na1 95.92(15) . . ?
C1 N1 Si1 127.9(4) . . ?
C1 N1 Nd1 97.9(3) . . ?
Si1 N1 Nd1 131.6(3) . . ?
C5 N2 C1 121.2(6) . . ?
C5 N2 Nd1 144.0(4) . . ?
C1 N2 Nd1 94.7(4) . . ?
C13 N3 Si2 128.2(4) . . ?
C13 N3 Nd1 97.6(3) . . ?
Si2 N3 Nd1 129.6(2) . . ?
C17 N4 C13 121.1(5) . . ?
C17 N4 Nd1 142.5(4) . . ?
C13 N4 Nd1 94.5(3) . . ?
C33 N5 C34 109.6(10) . . ?
C33 N5 C35 109.7(9) . . ?
C34 N5 C35 109.5(10) . . ?
C33 N5 Na1 113.9(6) . . ?
C34 N5 Na1 108.1(6) . . ?
C35 N5 Na1 105.9(5) . . ?
C37 N6 C38 108.0(9) . . ?
C37 N6 C36' 87.5(11) . . ?
C38 N6 C36' 128.6(12) . . ?
C37 N6 C36 124.3(11) . . ?
C38 N6 C36 97.2(9) . . ?
C36' N6 C36 40.4(9) . . ?
C37 N6 Na1 114.5(6) . . ?
C38 N6 Na1 111.8(6) . . ?
C36' N6 Na1 104.5(8) . . ?
C36 N6 Na1 99.7(8) . . ?
N1 C1 N2 114.6(5) . . ?
N1 C1 C2 126.7(6) . . ?
N2 C1 C2 118.7(6) . . ?
N1 C1 Nd1 55.8(3) . . ?
N2 C1 Nd1 58.8(3) . . ?
C2 C1 Nd1 177.3(5) . . ?
C3 C2 C1 119.1(7) . . ?
C2 C3 C4 121.0(7) . . ?
C3 C4 C5 118.6(7) . . ?
N2 C5 C4 121.3(6) . . ?
N2 C5 C6 116.2(6) . . ?
C4 C5 C6 122.5(6) . . ?
C12 C9 C11 108.2(8) . . ?
C12 C9 C10 108.7(8) . . ?
C11 C9 C10 110.7(9) . . ?
C12 C9 Si1 110.1(6) . . ?
C11 C9 Si1 110.6(6) . . ?
C10 C9 Si1 108.6(6) . . ?
N3 C13 N4 114.0(5) . . ?
N3 C13 C14 127.6(5) . . ?
N4 C13 C14 118.3(5) . . ?
N3 C13 Nd1 55.9(3) . . ?
N4 C13 Nd1 58.8(3) . . ?
C14 C13 Nd1 168.7(4) . . ?
C15 C14 C13 119.1(6) . . ?
C16 C15 C14 120.7(6) . . ?
C17 C16 C15 118.8(6) . . ?
N4 C17 C16 121.9(6) . . ?
N4 C17 C18 115.4(6) . . ?
C16 C17 C18 122.7(6) . . ?
C23 C21 C22 109.6(7) . . ?
C23 C21 C24 109.0(7) . . ?
C22 C21 C24 107.9(6) . . ?
C23 C21 Si2 110.9(5) . . ?
C22 C21 Si2 109.6(5) . . ?
C24 C21 Si2 109.8(5) . . ?
O1 C25 C27 109.7(5) . . ?
O1 C25 C28 110.1(5) . . ?
C27 C25 C28 110.4(6) . . ?
O1 C25 C26 110.5(5) . . ?
C27 C25 C26 108.1(6) . . ?
C28 C25 C26 108.0(6) . . ?
O2 C29 C31 109.4(6) . . ?
O2 C29 C30 110.4(6) . . ?
C31 C29 C30 111.3(7) . . ?
O2 C29 C32 108.9(5) . . ?
C31 C29 C32 108.0(8) . . ?
C30 C29 C32 108.8(8) . . ?
C36 C35 N5 121.2(11) . . ?
C35 C36 N6 121.9(14) . . ?
N6 C36' C37 45.3(7) . . ?
N6 C37 C36' 47.2(8) . . ?
C39 C40 C41 139(3) . . ?
C41 C41 C40 141(4) 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
Nd1 O1 2.234(4) . ?
Nd1 O2 2.239(4) . ?
Nd1 N3 2.524(4) . ?
Nd1 N1 2.528(5) . ?
Nd1 N4 2.592(5) . ?
Nd1 N2 2.598(5) . ?
Nd1 C13 3.021(6) . ?
Nd1 C1 3.027(6) . ?
Nd1 Na1 3.429(2) . ?
Na1 O1 2.357(5) . ?
Na1 O2 2.377(5) . ?
Na1 N5 2.590(7) . ?
Na1 N6 2.597(7) . ?
Si1 N1 1.712(5) . ?
Si1 C7 1.877(8) . ?
Si1 C8 1.878(8) . ?
Si1 C9 1.917(7) . ?
Si2 N3 1.719(5) . ?
Si2 C20 1.883(6) . ?
Si2 C19 1.891(6) . ?
Si2 C21 1.905(6) . ?
O1 C25 1.388(7) . ?
O2 C29 1.411(7) . ?
N1 C1 1.353(8) . ?
N2 C5 1.350(8) . ?
N2 C1 1.356(7) . ?
N3 C13 1.358(6) . ?
N4 C17 1.353(7) . ?
N4 C13 1.361(7) . ?
N5 C33 1.444(12) . ?
N5 C34 1.450(12) . ?
N5 C35 1.454(12) . ?
N6 C37 1.414(14) . ?
N6 C38 1.424(11) . ?
N6 C36' 1.46(2) . ?
N6 C36 1.545(19) . ?
C1 C2 1.426(9) . ?
C2 C3 1.372(10) . ?
C3 C4 1.369(11) . ?
C4 C5 1.388(10) . ?
C5 C6 1.491(10) . ?
C9 C12 1.498(13) . ?
C9 C11 1.534(13) . ?
C9 C10 1.544(12) . ?
C13 C14 1.406(8) . ?
C14 C15 1.393(8) . ?
C15 C16 1.365(10) . ?
C16 C17 1.356(10) . ?
C17 C18 1.512(11) . ?
C21 C23 1.519(10) . ?
C21 C22 1.528(11) . ?
C21 C24 1.535(9) . ?
C25 C27 1.513(9) . ?
C25 C28 1.537(9) . ?
C25 C26 1.540(10) . ?
C29 C31 1.493(11) . ?
C29 C30 1.500(10) . ?
C29 C32 1.514(12) . ?
C35 C36 1.271(18) . ?
C36' C37 1.99(2) . ?
C39 C40 1.32(3) . ?
C40 C41 1.42(4) . ?
C41 C41 1.22(4) 2_566 ?
