#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (Tue 05 de Mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/06/7050614.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_7050614
loop_
_publ_author_name
'Cole, Marcus L.'
'Junk, Peter C.'
_publ_section_title
;
 Synthesis and structure of the first non ?ate? heteroleptic lanthanoid
 complexes bearing monoanionic 2-amidopyridine ligands
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1032
_journal_paper_doi               10.1039/b304197b
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C11 H19 N2 Na O0.5 Si'
_chemical_formula_weight         476.72
_chemical_name_common            '[{Na(AMPTMS)(THF)0.5}n]'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   33.348(7)
_cell_length_b                   11.020(2)
_cell_length_c                   32.188(6)
_cell_measurement_temperature    123(2)
_cell_volume                     11113(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_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  0.2635
_diffrn_reflns_av_sigmaI/netI    0.3060
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            52435
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9652
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'performed as part of the DENZO-SMN package'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fine needles'
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00120(14)
_refine_ls_extinction_expression
;
Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
;
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         12887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.2984
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.1068P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2699
_reflns_number_gt                4164
_reflns_number_total             12887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304197b.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Si1A Si 0.21636(6) 0.28674(16) 0.36663(5) 0.0448(5) Uani 1 1 d . . .
Si1C Si 0.37674(6) -0.00352(15) 0.31754(5) 0.0486(5) Uani 1 1 d . . .
Si1D Si 0.48787(6) 0.54819(15) 0.33287(5) 0.0429(5) Uani 1 1 d . . .
Na5 Na 0.5000 0.3040(2) 0.2500 0.0354(8) Uani 1 2 d S . .
Na1 Na 0.2500 0.2500 0.5000 0.0341(8) Uani 1 2 d S . .
Si1B Si 0.43152(5) 0.16639(17) 0.48132(5) 0.0499(5) Uani 1 1 d . . .
Na2 Na 0.32018(7) 0.28018(18) 0.44971(6) 0.0393(6) Uani 1 1 d . . .
Na4 Na 0.42722(6) 0.27229(19) 0.29557(6) 0.0389(6) Uani 1 1 d . . .
Na3 Na 0.37272(7) 0.28660(19) 0.37184(6) 0.0439(6) Uani 1 1 d . . .
O1 O 0.30987(11) 0.3945(3) 0.50667(11) 0.0374(10) Uani 1 1 d . . .
N1D N 0.50581(13) 0.1993(4) 0.32053(14) 0.0334(11) Uani 1 1 d . . .
N1C N 0.35094(14) 0.3429(4) 0.29195(14) 0.0375(12) Uani 1 1 d . . .
N1A N 0.28507(13) 0.0893(4) 0.46846(13) 0.0309(11) Uani 1 1 d . . .
C1D C 0.51022(18) 0.3092(5) 0.34114(18) 0.0365(14) Uani 1 1 d . . .
C5A C 0.30011(18) -0.0240(5) 0.47970(18) 0.0385(15) Uani 1 1 d . . .
C4A C 0.2892(2) -0.1197(5) 0.4502(2) 0.0511(17) Uani 1 1 d . . .
H4A H 0.3003 -0.1987 0.4590 0.061 Uiso 1 1 calc R . .
C1C C 0.34419(17) 0.2207(6) 0.28623(16) 0.0348(14) Uani 1 1 d . . .
C2D C 0.53706(17) 0.3160(6) 0.38714(17) 0.0423(16) Uani 1 1 d . . .
H2D H 0.5410 0.3914 0.4023 0.051 Uiso 1 1 calc R . .
C3A C 0.2619(2) -0.0979(6) 0.40765(19) 0.0520(17) Uani 1 1 d . . .
H3A H 0.2543 -0.1625 0.3869 0.062 Uiso 1 1 calc R . .
C1A C 0.25753(17) 0.1139(5) 0.42618(17) 0.0319(13) Uani 1 1 d . . .
C4C C 0.2849(2) 0.3866(7) 0.2338(2) 0.0591(19) Uani 1 1 d . . .
H4C H 0.2651 0.4448 0.2168 0.071 Uiso 1 1 calc R . .
C5C C 0.3219(2) 0.4221(6) 0.26653(18) 0.0430(16) Uani 1 1 d . . .
C2A C 0.24579(18) 0.0148(5) 0.39520(17) 0.0366(14) Uani 1 1 d . . .
H2A H 0.2267 0.0283 0.3660 0.044 Uiso 1 1 calc R . .
C2C C 0.30635(18) 0.1789(6) 0.25237(18) 0.0458(16) Uani 1 1 d . . .
H2C H 0.3010 0.0944 0.2476 0.055 Uiso 1 1 calc R . .
C6 C 0.3561(2) 0.3686(6) 0.16524(19) 0.0558(18) Uani 1 1 d . . .
H6A H 0.3346 0.3768 0.1801 0.067 Uiso 1 1 calc R . .
H6B H 0.3488 0.4248 0.1397 0.067 Uiso 1 1 calc R . .
C4 C 0.29759(19) 0.5188(5) 0.49463(18) 0.0430(16) Uani 1 1 d . . .
H4B H 0.2669 0.5307 0.4900 0.052 Uiso 1 1 calc R . .
H4D H 0.3027 0.5404 0.4670 0.052 Uiso 1 1 calc R . .
C3D C 0.55675(19) 0.2143(7) 0.4086(2) 0.0548(18) Uani 1 1 d . . .
H3D H 0.5738 0.2191 0.4390 0.066 Uiso 1 1 calc R . .
C3C C 0.2774(2) 0.2636(7) 0.22656(18) 0.061(2) Uani 1 1 d . . .
H3C H 0.2524 0.2366 0.2038 0.073 Uiso 1 1 calc R . .
C1 C 0.3444(2) 0.3956(6) 0.54910(18) 0.0566(18) Uani 1 1 d . . .
H1A H 0.3665 0.3351 0.5494 0.068 Uiso 1 1 calc R . .
H1B H 0.3335 0.3765 0.5733 0.068 Uiso 1 1 calc R . .
C5D C 0.52662(18) 0.0999(5) 0.3430(2) 0.0427(15) Uani 1 1 d . . .
C8 C 0.3873(2) 0.1814(5) 0.1932(2) 0.0515(17) Uani 1 1 d . . .
H8A H 0.3699 0.1447 0.2094 0.062 Uiso 1 1 calc R . .
H8B H 0.4049 0.1171 0.1864 0.062 Uiso 1 1 calc R . .
C4D C 0.55237(19) 0.1040(6) 0.3869(2) 0.0517(18) Uani 1 1 d . . .
H4D1 H 0.5666 0.0334 0.4017 0.062 Uiso 1 1 calc R . .
C5 C 0.40064(19) 0.3905(5) 0.19698(19) 0.0494(17) Uani 1 1 d . . .
H5A H 0.4198 0.4151 0.1808 0.059 Uiso 1 1 calc R . .
H5B H 0.4006 0.4553 0.2183 0.059 Uiso 1 1 calc R . .
C2 C 0.3620(2) 0.5184(7) 0.5541(2) 0.074(2) Uani 1 1 d . . .
H2B H 0.3837 0.5263 0.5396 0.089 Uiso 1 1 calc R . .
H2E H 0.3752 0.5404 0.5857 0.089 Uiso 1 1 calc R . .
C7 C 0.3592(2) 0.2415(6) 0.1515(2) 0.067(2) Uani 1 1 d . . .
H7A H 0.3723 0.2378 0.1282 0.080 Uiso 1 1 calc R . .
H7B H 0.3308 0.2026 0.1404 0.080 Uiso 1 1 calc R . .
C3 C 0.3244(3) 0.5952(6) 0.5320(2) 0.080(3) Uani 1 1 d . . .
H3B H 0.3329 0.6715 0.5210 0.096 Uiso 1 1 calc R . .
H3E H 0.3089 0.6152 0.5524 0.096 Uiso 1 1 calc R . .
O2 O 0.41457(12) 0.2777(3) 0.21960(11) 0.0409(10) Uani 1 1 d . . .
N2B N 0.39300(14) 0.2671(4) 0.45202(13) 0.0357(12) Uani 1 1 d . . .
N2A N 0.24475(14) 0.2286(4) 0.41770(13) 0.0347(11) Uani 1 1 d . . .
N2D N 0.49000(13) 0.4028(4) 0.31584(13) 0.0341(11) Uani 1 1 d . . .
N2C N 0.37526(13) 0.1505(4) 0.31374(13) 0.0312(11) Uani 1 1 d . . .
C1B C 0.3952(2) 0.3888(6) 0.4520(2) 0.0492(18) Uani 1 1 d . . .
C5B C 0.3589(4) 0.5699(7) 0.4196(3) 0.089(3) Uani 1 1 d . . .
C6A C 0.32872(19) -0.0412(5) 0.52698(18) 0.0526(17) Uani 1 1 d . . .
H6A1 H 0.3417 0.0367 0.5391 0.079 Uiso 1 1 calc R . .
H6A2 H 0.3512 -0.0997 0.5282 0.079 Uiso 1 1 calc R . .
H6A3 H 0.3119 -0.0716 0.5444 0.079 Uiso 1 1 calc R . .
C6D C 0.5202(2) -0.0155(5) 0.3160(2) 0.065(2) Uani 1 1 d . . .
H6D1 H 0.4896 -0.0285 0.3006 0.098 Uiso 1 1 calc R . .
H6D2 H 0.5320 -0.0843 0.3357 0.098 Uiso 1 1 calc R . .
H6D3 H 0.5348 -0.0084 0.2944 0.098 Uiso 1 1 calc R . .
C6C C 0.3319(2) 0.5559(6) 0.2746(2) 0.065(2) Uani 1 1 d . . .
H6C1 H 0.3471 0.5696 0.3062 0.098 Uiso 1 1 calc R . .
H6C2 H 0.3053 0.6025 0.2652 0.098 Uiso 1 1 calc R . .
H6C3 H 0.3498 0.5822 0.2577 0.098 Uiso 1 1 calc R . .
C6B C 0.3174(4) 0.6189(7) 0.3844(3) 0.139(5) Uani 1 1 d . . .
H6B1 H 0.3156 0.5895 0.3551 0.209 Uiso 1 1 calc R . .
H6B2 H 0.3179 0.7078 0.3846 0.209 Uiso 1 1 calc R . .
H6B3 H 0.2925 0.5903 0.3913 0.209 Uiso 1 1 calc R . .
N1B N 0.3605(2) 0.4471(5) 0.42213(17) 0.0583(16) Uani 1 1 d . . .
C8D C 0.4557(2) 0.6373(5) 0.28342(18) 0.0538(17) Uani 1 1 d . . .
H8D1 H 0.4674 0.6260 0.2596 0.081 Uiso 1 1 calc R . .
H8D2 H 0.4567 0.7235 0.2912 0.081 Uiso 1 1 calc R . .
H8D3 H 0.4260 0.6091 0.2735 0.081 Uiso 1 1 calc R . .
C8B C 0.40715(19) 0.0119(5) 0.46917(19) 0.0548(18) Uani 1 1 d . . .
H8B1 H 0.3837 0.0054 0.4809 0.082 Uiso 1 1 calc R . .
H8B2 H 0.4288 -0.0495 0.4832 0.082 Uiso 1 1 calc R . .
H8B3 H 0.3962 -0.0012 0.4371 0.082 Uiso 1 1 calc R . .
C7D C 0.54123(19) 0.6264(5) 0.3543(2) 0.0580(19) Uani 1 1 d . . .
H7D1 H 0.5603 0.5810 0.3795 0.087 Uiso 1 1 calc R . .
H7D2 H 0.5375 0.7089 0.3637 0.087 Uiso 1 1 calc R . .
H7D3 H 0.5537 0.6300 0.3309 0.087 Uiso 1 1 calc R . .
C8C C 0.4285(2) -0.0478(5) 0.36012(19) 0.0559(18) Uani 1 1 d . . .
H8C1 H 0.4521 -0.0183 0.3513 0.084 Uiso 1 1 calc R . .
H8C2 H 0.4300 -0.1364 0.3628 0.084 Uiso 1 1 calc R . .
H8C3 H 0.4305 -0.0120 0.3886 0.084 Uiso 1 1 calc R . .
C7A C 0.1619(2) 0.2174(7) 0.3393(2) 0.085(3) Uani 1 1 d . . .
H7A1 H 0.1649 0.1298 0.3361 0.127 Uiso 1 1 calc R . .
H7A2 H 0.1484 0.2540 0.3101 0.127 Uiso 1 1 calc R . .
H7A3 H 0.1442 0.2325 0.3576 0.127 Uiso 1 1 calc R . .
C9A C 0.2466(2) 0.2737(6) 0.32796(19) 0.064(2) Uani 1 1 d . . .
H9A1 H 0.2731 0.3204 0.3395 0.096 Uiso 1 1 calc R . .
H9A2 H 0.2292 0.3056 0.2989 0.096 Uiso 1 1 calc R . .
H9A3 H 0.2533 0.1883 0.3251 0.096 Uiso 1 1 calc R . .
C9D C 0.4616(2) 0.5601(6) 0.3760(2) 0.076(2) Uani 1 1 d . . .
H9D1 H 0.4318 0.5339 0.3633 0.113 Uiso 1 1 calc R . .
H9D2 H 0.4626 0.6445 0.3860 0.113 Uiso 1 1 calc R . .
H9D3 H 0.4767 0.5082 0.4013 0.113 Uiso 1 1 calc R . .
C9B C 0.4798(2) 0.1741(7) 0.4638(2) 0.090(3) Uani 1 1 d . . .
H9B1 H 0.4713 0.1582 0.4320 0.135 Uiso 1 1 calc R . .
H9B2 H 0.5007 0.1131 0.4800 0.135 Uiso 1 1 calc R . .
H9B3 H 0.4926 0.2550 0.4702 0.135 Uiso 1 1 calc R . .
C8A C 0.2060(3) 0.4467(6) 0.3731(2) 0.099(3) Uani 1 1 d . . .
H8A1 H 0.1889 0.4547 0.3924 0.149 Uiso 1 1 calc R . .
H8A2 H 0.1905 0.4820 0.3441 0.149 Uiso 1 1 calc R . .
H8A3 H 0.2332 0.4896 0.3864 0.149 Uiso 1 1 calc R . .
C7C C 0.3745(3) -0.0817(6) 0.2650(2) 0.102(3) Uani 1 1 d . . .
H7C1 H 0.3479 -0.0597 0.2414 0.152 Uiso 1 1 calc R . .
H7C2 H 0.3754 -0.1698 0.2695 0.152 Uiso 1 1 calc R . .
H7C3 H 0.3989 -0.0566 0.2568 0.152 Uiso 1 1 calc R . .
C7B C 0.4491(2) 0.1887(7) 0.54287(19) 0.099(3) Uani 1 1 d . . .
H7B1 H 0.4621 0.2692 0.5505 0.148 Uiso 1 1 calc R . .
H7B2 H 0.4701 0.1264 0.5576 0.148 Uiso 1 1 calc R . .
H7B3 H 0.4244 0.1822 0.5526 0.148 Uiso 1 1 calc R . .
C9C C 0.3326(2) -0.0640(7) 0.3354(2) 0.122(4) Uani 1 1 d . . .
H9C1 H 0.3337 -0.1529 0.3360 0.183 Uiso 1 1 calc R . .
H9C2 H 0.3050 -0.0374 0.3145 0.183 Uiso 1 1 calc R . .
H9C3 H 0.3360 -0.0334 0.3650 0.183 Uiso 1 1 calc R . .
C2B C 0.4297(3) 0.4613(8) 0.4799(2) 0.085(3) Uani 1 1 d . . .
H2B1 H 0.4538 0.4241 0.5010 0.102 Uiso 1 1 calc R . .
C3B C 0.4270(4) 0.5905(13) 0.4754(5) 0.141(7) Uani 1 1 d . . .
H3B1 H 0.4499 0.6411 0.4922 0.170 Uiso 1 1 calc R . .
C4B C 0.3905(5) 0.6386(11) 0.4462(6) 0.156(8) Uani 1 1 d . . .
H4B1 H 0.3873 0.7243 0.4446 0.187 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'
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'
Si Si 0.0817 0.0704 '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
N2A Si1A C8A 108.4(3) . . ?
N2A Si1A C9A 111.4(3) . . ?
C8A Si1A C9A 108.6(3) . . ?
N2A Si1A C7A 115.0(3) . . ?
C8A Si1A C7A 104.8(4) . . ?
C9A Si1A C7A 108.2(3) . . ?
N2C Si1C C8C 108.1(3) . . ?
N2C Si1C C7C 113.7(3) . . ?
C8C Si1C C7C 106.5(3) . . ?
N2C Si1C C9C 111.7(3) . . ?
C8C Si1C C9C 107.9(3) . . ?
C7C Si1C C9C 108.6(4) . . ?
N2D Si1D C8D 107.2(2) . . ?
N2D Si1D C7D 114.2(2) . . ?
C8D Si1D C7D 105.5(3) . . ?
N2D Si1D C9D 112.6(3) . . ?
C8D Si1D C9D 108.4(3) . . ?
C7D Si1D C9D 108.5(3) . . ?
N1D Na5 N1D 124.9(2) . 2_655 ?
N1D Na5 N2D 54.71(13) . . ?
N1D Na5 N2D 168.51(14) 2_655 . ?
N1D Na5 N2D 168.51(14) . 2_655 ?
N1D Na5 N2D 54.71(13) 2_655 2_655 ?
N2D Na5 N2D 128.5(2) . 2_655 ?
N1D Na5 O2 91.35(13) . . ?
N1D Na5 O2 82.93(13) 2_655 . ?
N2D Na5 O2 85.59(12) . . ?
N2D Na5 O2 99.81(13) 2_655 . ?
N1D Na5 O2 82.93(13) . 2_655 ?
N1D Na5 O2 91.35(13) 2_655 2_655 ?
N2D Na5 O2 99.81(13) . 2_655 ?
N2D Na5 O2 85.59(12) 2_655 2_655 ?
O2 Na5 O2 167.7(2) . 2_655 ?
N1D Na5 C1D 28.76(14) . . ?
N1D Na5 C1D 153.6(2) 2_655 . ?
N2D Na5 C1D 28.29(14) . . ?
N2D Na5 C1D 149.65(19) 2_655 . ?
O2 Na5 C1D 96.62(13) . . ?
O2 Na5 C1D 83.63(13) 2_655 . ?
N1D Na5 C1D 153.6(2) . 2_655 ?
N1D Na5 C1D 28.76(13) 2_655 2_655 ?
N2D Na5 C1D 149.65(19) . 2_655 ?
N2D Na5 C1D 28.29(14) 2_655 2_655 ?
O2 Na5 C1D 83.63(13) . 2_655 ?
O2 Na5 C1D 96.62(13) 2_655 2_655 ?
C1D Na5 C1D 177.7(3) . 2_655 ?
N1D Na5 Na4 51.53(11) . . ?
N1D Na5 Na4 121.53(12) 2_655 . ?
N2D Na5 Na4 47.90(10) . . ?
N2D Na5 Na4 139.79(11) 2_655 . ?
O2 Na5 Na4 45.00(8) . . ?
O2 Na5 Na4 133.16(8) 2_655 . ?
C1D Na5 Na4 51.69(12) . . ?
C1D Na5 Na4 128.63(12) 2_655 . ?
N1D Na5 Na4 121.53(12) . 2_655 ?
N1D Na5 Na4 51.53(11) 2_655 2_655 ?
N2D Na5 Na4 139.79(11) . 2_655 ?
N2D Na5 Na4 47.90(10) 2_655 2_655 ?
O2 Na5 Na4 133.16(8) . 2_655 ?
O2 Na5 Na4 45.00(8) 2_655 2_655 ?
C1D Na5 Na4 128.63(12) . 2_655 ?
C1D Na5 Na4 51.69(12) 2_655 2_655 ?
Na4 Na5 Na4 167.69(12) . 2_655 ?
O1 Na1 O1 180.00(16) 7_556 . ?
O1 Na1 N1A 89.13(12) 7_556 . ?
O1 Na1 N1A 90.87(12) . . ?
O1 Na1 N1A 90.87(12) 7_556 7_556 ?
O1 Na1 N1A 89.13(12) . 7_556 ?
N1A Na1 N1A 180.00(15) . 7_556 ?
O1 Na1 N2A 85.33(12) 7_556 7_556 ?
O1 Na1 N2A 94.67(12) . 7_556 ?
N1A Na1 N2A 126.49(13) . 7_556 ?
N1A Na1 N2A 53.51(13) 7_556 7_556 ?
O1 Na1 N2A 94.67(12) 7_556 . ?
O1 Na1 N2A 85.33(12) . . ?
N1A Na1 N2A 53.51(13) . . ?
N1A Na1 N2A 126.49(13) 7_556 . ?
N2A Na1 N2A 180.000(1) 7_556 . ?
O1 Na1 C1A 96.27(13) 7_556 7_556 ?
O1 Na1 C1A 83.73(13) . 7_556 ?
N1A Na1 C1A 151.44(13) . 7_556 ?
N1A Na1 C1A 28.56(13) 7_556 7_556 ?
N2A Na1 C1A 27.40(13) 7_556 7_556 ?
N2A Na1 C1A 152.60(13) . 7_556 ?
O1 Na1 C1A 83.73(13) 7_556 . ?
O1 Na1 C1A 96.27(13) . . ?
N1A Na1 C1A 28.56(13) . . ?
N1A Na1 C1A 151.44(13) 7_556 . ?
N2A Na1 C1A 152.60(13) 7_556 . ?
N2A Na1 C1A 27.40(13) . . ?
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
Si1A N2A 1.715(4) . ?
Si1A C8A 1.822(6) . ?
Si1A C9A 1.856(6) . ?
Si1A C7A 1.886(6) . ?
Si1C N2C 1.701(4) . ?
Si1C C8C 1.864(6) . ?
Si1C C7C 1.875(6) . ?
Si1C C9C 1.876(7) . ?
Si1D N2D 1.703(4) . ?
Si1D C8D 1.865(6) . ?
Si1D C7D 1.883(6) . ?
Si1D C9D 1.884(6) . ?
Na5 N1D 2.494(4) . ?
Na5 N1D 2.494(4) 2_655 ?
Na5 N2D 2.505(4) . ?
Na5 N2D 2.505(4) 2_655 ?
Na5 O2 2.692(4) . ?
Na5 O2 2.692(4) 2_655 ?
Na5 C1D 2.836(5) . ?
Na5 C1D 2.836(5) 2_655 ?
Na5 Na4 3.256(2) . ?
Na5 Na4 3.256(2) 2_655 ?
Na1 O1 2.505(3) 7_556 ?
Na1 O1 2.505(3) . ?
Na1 N1A 2.520(4) . ?
Na1 N1A 2.520(4) 7_556 ?
Na1 N2A 2.605(4) 7_556 ?
Na1 N2A 2.605(4) . ?
Na1 C1A 2.892(5) 7_556 ?
Na1 C1A 2.892(5) . ?
Na1 Na2 3.287(2) 7_556 ?
Na1 Na2 3.287(2) . ?
Si1B N2B 1.715(5) . ?
Si1B C8B 1.869(6) . ?
Si1B C7B 1.880(6) . ?
Si1B C9B 1.882(6) . ?
Na2 O1 2.345(4) . ?
Na2 N2B 2.408(5) . ?
Na2 N2A 2.436(5) . ?
Na2 N1A 2.578(5) . ?
Na2 N1B 2.607(5) . ?
Na2 C1A 2.685(6) . ?
Na2 C1B 2.752(6) . ?
Na2 Na3 3.517(3) . ?
Na4 O2 2.335(4) . ?
Na4 N2C 2.417(5) . ?
Na4 N2D 2.437(5) . ?
Na4 N1D 2.592(5) . ?
Na4 N1C 2.624(5) . ?
Na4 C1D 2.683(6) . ?
Na4 C1C 2.741(6) . ?
Na4 Na3 3.523(3) . ?
Na3 N2C 2.421(4) . ?
Na3 N2B 2.443(4) . ?
Na3 N1C 2.499(4) . ?
Na3 N1B 2.523(5) . ?
Na3 C1B 2.676(6) . ?
Na3 C1C 2.689(5) . ?
O1 C4 1.443(6) . ?
O1 C1 1.454(6) . ?
N1D C5D 1.364(6) . ?
N1D C1D 1.364(6) . ?
N1C C5C 1.353(7) . ?
N1C C1C 1.367(6) . ?
N1A C5A 1.348(6) . ?
N1A C1A 1.383(6) . ?
C1D N2D 1.344(6) . ?
C1D C2D 1.446(7) . ?
C5A C4A 1.381(7) . ?
C5A C6A 1.506(7) . ?
C4A C3A 1.383(7) . ?
C1C N2C 1.352(6) . ?
C1C C2C 1.432(7) . ?
C2D C3D 1.362(7) . ?
C3A C2A 1.358(7) . ?
C1A N2A 1.332(6) . ?
C1A C2A 1.440(7) . ?
C4C C5C 1.375(8) . ?
C4C C3C 1.384(8) . ?
C5C C6C 1.514(8) . ?
C2C C3C 1.394(8) . ?
C6 C7 1.484(8) . ?
C6 C5 1.507(7) . ?
C4 C3 1.489(8) . ?
C3D C4D 1.386(8) . ?
C1 C2 1.463(8) . ?
C5D C4D 1.379(7) . ?
C5D C6D 1.512(7) . ?
C8 O2 1.464(6) . ?
C8 C7 1.502(8) . ?
C5 O2 1.435(6) . ?
C2 C3 1.479(9) . ?
N2B C1B 1.344(7) . ?
C1B N1B 1.382(8) . ?
C1B C2B 1.435(9) . ?
C5B C4B 1.340(14) . ?
C5B N1B 1.355(8) . ?
C5B C6B 1.556(13) . ?
C2B C3B 1.431(14) . ?
C3B C4B 1.366(18) . ?
