#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:00:01 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/65/4346534.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_4346534
loop_
_publ_author_name
'Maddock, Lewis C. H.'
'Cadenbach, Thomas'
'Kennedy, Alan R.'
'Borilovic, Ivana'
'Aromí, Guillem'
'Hevia, Eva'
_publ_section_title
;
 Accessing sodium ferrate complexes containing neutral and anionic
 N-heterocyclic carbene ligands: structural, synthetic, and magnetic
 insights.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9201
_journal_page_last               9210
_journal_paper_doi               10.1021/acs.inorgchem.5b01638
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C16 H47 Fe N2 Na Si5'
_chemical_formula_weight         486.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                96.895(4)
_cell_angle_beta                 100.584(4)
_cell_angle_gamma                92.769(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1531(5)
_cell_length_b                   11.8733(5)
_cell_length_c                   12.0556(5)
_cell_measurement_reflns_used    4629
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.8909
_cell_measurement_theta_min      3.0135
_cell_volume                     1414.56(11)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8652
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.020
_diffrn_source                   tube
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       large_plates
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0331P)²+0.4696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4612
_reflns_number_total             5523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01638_si_002.cif
_cod_data_source_block           lewis_42
_cod_database_code               4346534
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.21243(3) 0.24688(3) 0.25920(3) 0.01413(9) Uani 1 1 d . .
Si1 Si 0.14661(6) 0.29213(5) 0.50006(5) 0.01618(14) Uani 1 1 d . .
Si2 Si -0.08786(6) 0.23088(5) 0.30637(5) 0.01585(14) Uani 1 1 d . .
Si3 Si 0.33252(6) 0.47022(5) 0.18562(5) 0.01724(14) Uani 1 1 d . .
Si4 Si 0.16655(6) 0.29352(5) 0.00813(5) 0.01698(14) Uani 1 1 d . .
Si5 Si 0.35772(7) -0.01782(6) 0.24263(6) 0.02447(16) Uani 1 1 d . .
Na1 Na 0.04957(8) 0.45506(7) 0.25340(7) 0.0188(2) Uani 1 1 d . .
N1 N 0.07507(17) 0.28726(15) 0.35779(15) 0.0140(4) Uani 1 1 d . .
N2 N 0.20803(17) 0.36096(15) 0.14608(15) 0.0144(4) Uani 1 1 d . .
C1 C 0.3292(2) 0.3414(2) 0.5323(2) 0.0302(6) Uani 1 1 d . .
H1A H 0.3770 0.2939 0.4829 0.045 Uiso 1 1 calc R U
H1B H 0.3666 0.3351 0.6121 0.045 Uiso 1 1 calc R U
H1C H 0.3396 0.4208 0.5189 0.045 Uiso 1 1 calc R U
C2 C 0.0720(2) 0.3975(2) 0.5963(2) 0.0261(6) Uani 1 1 d . .
H2A H -0.0231 0.3746 0.5914 0.039 Uiso 1 1 calc R U
H2B H 0.0804 0.4732 0.5725 0.039 Uiso 1 1 calc R U
H2C H 0.1200 0.3996 0.6749 0.039 Uiso 1 1 calc R U
C3 C 0.1291(3) 0.1522(2) 0.5534(2) 0.0289(6) Uani 1 1 d . .
H3A H 0.1738 0.0957 0.5103 0.043 Uiso 1 1 calc R U
H3B H 0.0336 0.1278 0.5436 0.043 Uiso 1 1 calc R U
H3C H 0.1705 0.1597 0.6342 0.043 Uiso 1 1 calc R U
C4 C -0.2044(2) 0.2501(2) 0.4102(2) 0.0263(6) Uani 1 1 d . .
H4A H -0.2119 0.3314 0.4317 0.039 Uiso 1 1 calc R U
H4B H -0.1688 0.2153 0.4782 0.039 Uiso 1 1 calc R U
H4C H -0.2933 0.2135 0.3749 0.039 Uiso 1 1 calc R U
C5 C -0.0985(2) 0.07646(19) 0.2518(2) 0.0249(5) Uani 1 1 d . .
H5A H -0.1921 0.0507 0.2181 0.037 Uiso 1 1 calc R U
H5B H -0.0665 0.0335 0.3147 0.037 Uiso 1 1 calc R U
H5C H -0.0427 0.0640 0.1938 0.037 Uiso 1 1 calc R U
C6 C -0.1673(2) 0.30535(19) 0.1838(2) 0.0206(5) Uani 1 1 d . .
H6A H -0.1861 0.3824 0.2127 0.031 Uiso 1 1 calc R U
H6B H -0.2514 0.2628 0.1446 0.031 Uiso 1 1 calc R U
H6C H -0.1057 0.3095 0.1304 0.031 Uiso 1 1 calc R U
C7 C 0.5044(2) 0.4203(2) 0.2262(2) 0.0289(6) Uani 1 1 d . .
H7A H 0.5215 0.3638 0.1652 0.043 Uiso 1 1 calc R U
H7B H 0.5106 0.3859 0.2967 0.043 Uiso 1 1 calc R U
H7C H 0.5712 0.4851 0.2379 0.043 Uiso 1 1 calc R U
C8 C 0.2986(2) 0.5665(2) 0.3122(2) 0.0251(5) Uani 1 1 d . .
H8A H 0.2218 0.6106 0.2879 0.038 Uiso 1 1 calc R U
H8B H 0.3780 0.6184 0.3443 0.038 Uiso 1 1 calc R U
H8C H 0.2783 0.5204 0.3700 0.038 Uiso 1 1 calc R U
C9 C 0.3402(2) 0.5664(2) 0.0744(2) 0.0304(6) Uani 1 1 d . .
H9A H 0.3620 0.5229 0.0065 0.046 Uiso 1 1 calc R U
H9B H 0.4097 0.6283 0.1040 0.046 Uiso 1 1 calc R U
H9C H 0.2530 0.5982 0.0544 0.046 Uiso 1 1 calc R U
C10 C 0.3153(3) 0.2558(2) -0.0559(2) 0.0361(7) Uani 1 1 d . .
H10A H 0.2847 0.2152 -0.1328 0.054 Uiso 1 1 calc R U
H10B H 0.3698 0.2070 -0.0088 0.054 Uiso 1 1 calc R U
H10C H 0.3693 0.3254 -0.0597 0.054 Uiso 1 1 calc R U
C11 C 0.0613(2) 0.1587(2) -0.0009(2) 0.0262(6) Uani 1 1 d . .
H11A H -0.0260 0.1760 0.0179 0.039 Uiso 1 1 calc R U
H11B H 0.1066 0.1108 0.0529 0.039 Uiso 1 1 calc R U
H11C H 0.0480 0.1182 -0.0784 0.039 Uiso 1 1 calc R U
C12 C 0.0643(2) 0.3819(2) -0.0903(2) 0.0274(6) Uani 1 1 d . .
H12A H 0.0346 0.3370 -0.1652 0.041 Uiso 1 1 calc R U
H12B H 0.1194 0.4497 -0.0978 0.041 Uiso 1 1 calc R U
H12C H -0.0143 0.4051 -0.0591 0.041 Uiso 1 1 calc R U
C13 C 0.3612(3) 0.1362(2) 0.2817(2) 0.0337(6) Uani 1 1 d . .
H13A H 0.4324 0.1676 0.2456 0.040 Uiso 1 1 calc R U
H13B H 0.3977 0.1486 0.3645 0.040 Uiso 1 1 calc R U
C14 C 0.3377(3) -0.0583(3) 0.0855(2) 0.0475(8) Uani 1 1 d . .
H14A H 0.2506 -0.0366 0.0476 0.071 Uiso 1 1 calc R U
H14B H 0.3423 -0.1407 0.0687 0.071 Uiso 1 1 calc R U
H14C H 0.4098 -0.0189 0.0578 0.071 Uiso 1 1 calc R U
C15 C 0.5180(3) -0.0756(3) 0.3077(3) 0.0462(8) Uani 1 1 d . .
H15A H 0.5125 -0.1582 0.2863 0.069 Uiso 1 1 calc R U
H15B H 0.5323 -0.0582 0.3908 0.069 Uiso 1 1 calc R U
H15C H 0.5931 -0.0407 0.2801 0.069 Uiso 1 1 calc R U
C16 C 0.2204(3) -0.0957(3) 0.2928(3) 0.0531(9) Uani 1 1 d . .
H16A H 0.1338 -0.0679 0.2615 0.080 Uiso 1 1 calc R U
H16B H 0.2356 -0.0828 0.3762 0.080 Uiso 1 1 calc R U
H16C H 0.2198 -0.1773 0.2672 0.080 Uiso 1 1 calc R U
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'
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'
Fe Fe 0.3463 0.8444 '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
N2 Fe1 N1 107.96(7) . .
N2 Fe1 C13 121.83(10) . .
N1 Fe1 C13 129.08(10) . .
N2 Fe1 Na1 53.96(5) . .
N1 Fe1 Na1 54.25(5) . .
C13 Fe1 Na1 165.55(7) . .
N1 Si1 C3 112.70(10) . .
N1 Si1 C1 112.97(10) . .
C3 Si1 C1 107.88(12) . .
N1 Si1 C2 113.30(10) . .
C3 Si1 C2 106.31(12) . .
C1 Si1 C2 102.99(12) . .
N1 Si2 C5 113.10(10) . .
N1 Si2 C4 115.04(10) . .
C5 Si2 C4 107.33(11) . .
N1 Si2 C6 109.90(9) . .
C5 Si2 C6 106.70(11) . .
C4 Si2 C6 104.09(11) . .
N1 Si2 Na1 52.11(6) . .
C5 Si2 Na1 136.69(8) . .
C4 Si2 Na1 115.70(8) . .
C6 Si2 Na1 59.07(7) . .
N2 Si3 C7 113.55(10) . .
N2 Si3 C9 114.00(10) . .
C7 Si3 C9 107.11(12) . .
N2 Si3 C8 109.71(10) . .
C7 Si3 C8 107.42(11) . .
C9 Si3 C8 104.49(12) . .
N2 Si3 Na1 51.83(6) . .
C7 Si3 Na1 140.43(9) . .
C9 Si3 Na1 112.33(8) . .
C8 Si3 Na1 59.90(7) . .
N2 Si4 C11 111.46(10) . .
N2 Si4 C10 113.69(11) . .
C11 Si4 C10 106.60(12) . .
N2 Si4 C12 112.43(10) . .
C11 Si4 C12 105.50(11) . .
C10 Si4 C12 106.62(12) . .
C13 Si5 C16 112.27(14) . .
C13 Si5 C14 112.10(14) . .
C16 Si5 C14 108.36(16) . .
C13 Si5 C15 111.41(13) . .
C16 Si5 C15 106.22(14) . .
C14 Si5 C15 106.12(14) . .
N2 Na1 N1 83.14(6) . .
N2 Na1 C2 164.85(7) . 2_566
N1 Na1 C2 100.57(7) . 2_566
N2 Na1 Fe1 41.66(4) . .
N1 Na1 Fe1 41.64(4) . .
C2 Na1 Fe1 138.93(6) 2_566 .
N2 Na1 C12 100.34(7) . 2_565
N1 Na1 C12 161.88(7) . 2_565
C2 Na1 C12 80.74(7) 2_566 2_565
Fe1 Na1 C12 140.32(6) . 2_565
N2 Na1 Si3 33.33(4) . .
N1 Na1 Si3 99.02(5) . .
C2 Na1 Si3 131.80(6) 2_566 .
Fe1 Na1 Si3 61.48(2) . .
C12 Na1 Si3 93.19(5) 2_565 .
N2 Na1 Si2 96.03(5) . .
N1 Na1 Si2 33.35(4) . .
C2 Na1 Si2 94.91(6) 2_566 .
Fe1 Na1 Si2 62.50(2) . .
C12 Na1 Si2 128.71(6) 2_565 .
Si3 Na1 Si2 123.75(3) . .
Si2 N1 Si1 120.81(10) . .
Si2 N1 Fe1 116.69(9) . .
Si1 N1 Fe1 110.24(9) . .
Si2 N1 Na1 94.54(8) . .
Si1 N1 Na1 124.89(9) . .
Fe1 N1 Na1 84.11(6) . .
Si4 N2 Si3 121.62(10) . .
Si4 N2 Fe1 110.88(9) . .
Si3 N2 Fe1 114.01(9) . .
Si4 N2 Na1 125.14(9) . .
Si3 N2 Na1 94.84(8) . .
Fe1 N2 Na1 84.38(6) . .
Si1 C1 H1A 109.5 . .
Si1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Si1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Si1 C2 Na1 176.28(13) . 2_566
Si1 C2 H2A 109.5 . .
Na1 C2 H2A 67.8 2_566 .
Si1 C2 H2B 109.5 . .
Na1 C2 H2B 74.1 2_566 .
H2A C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
Na1 C2 H2C 69.7 2_566 .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si2 C4 H4A 109.5 . .
Si2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 C5 H5A 109.5 . .
Si2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si3 C7 H7A 109.5 . .
Si3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si3 C8 H8A 109.5 . .
Si3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si3 C9 H9A 109.5 . .
Si3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si4 C10 H10A 109.5 . .
Si4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si4 C11 H11A 109.5 . .
Si4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si4 C12 Na1 169.13(13) . 2_565
Si4 C12 H12A 109.5 . .
Na1 C12 H12A 72.9 2_565 .
Si4 C12 H12B 109.5 . .
Na1 C12 H12B 60.3 2_565 .
H12A C12 H12B 109.5 . .
Si4 C12 H12C 109.5 . .
Na1 C12 H12C 78.9 2_565 .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si5 C13 Fe1 131.18(14) . .
Si5 C13 H13A 104.5 . .
Fe1 C13 H13A 104.5 . .
Si5 C13 H13B 104.5 . .
Fe1 C13 H13B 104.5 . .
H13A C13 H13B 105.6 . .
Si5 C14 H14A 109.5 . .
Si5 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si5 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si5 C15 H15A 109.5 . .
Si5 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si5 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si5 C16 H16A 109.5 . .
Si5 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si5 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.0306(17) .
Fe1 N1 2.0308(17) .
Fe1 C13 2.051(2) .
Fe1 Na1 3.0401(9) .
Si1 N1 1.7284(18) .
Si1 C3 1.864(2) .
Si1 C1 1.872(2) .
Si1 C2 1.884(2) .
Si2 N1 1.7279(18) .
Si2 C5 1.863(2) .
Si2 C4 1.876(2) .
Si2 C6 1.887(2) .
Si2 Na1 3.1332(10) .
Si3 N2 1.7261(18) .
Si3 C7 1.869(2) .
Si3 C9 1.872(2) .
Si3 C8 1.889(2) .
Si3 Na1 3.1306(10) .
Si4 N2 1.7247(18) .
Si4 C11 1.862(2) .
Si4 C10 1.867(2) .
Si4 C12 1.881(2) .
Si5 C13 1.830(3) .
Si5 C16 1.867(3) .
Si5 C14 1.869(3) .
Si5 C15 1.872(3) .
Na1 N2 2.4702(19) .
Na1 N1 2.4804(19) .
Na1 C2 2.854(2) 2_566
Na1 C12 3.041(2) 2_565
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 Na1 2.854(2) 2_566
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 Na1 3.041(2) 2_565
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C5 Si2 N1 Si1 -92.21(14) .
C4 Si2 N1 Si1 31.62(16) .
C6 Si2 N1 Si1 148.68(12) .
Na1 Si2 N1 Si1 135.68(14) .
C5 Si2 N1 Fe1 46.43(14) .
C4 Si2 N1 Fe1 170.25(10) .
C6 Si2 N1 Fe1 -72.69(12) .
Na1 Si2 N1 Fe1 -85.68(9) .
C5 Si2 N1 Na1 132.11(10) .
C4 Si2 N1 Na1 -104.07(10) .
C6 Si2 N1 Na1 12.99(11) .
C3 Si1 N1 Si2 50.89(16) .
C1 Si1 N1 Si2 173.49(12) .
C2 Si1 N1 Si2 -69.88(15) .
C3 Si1 N1 Fe1 -90.11(12) .
C1 Si1 N1 Fe1 32.49(14) .
C2 Si1 N1 Fe1 149.12(11) .
C3 Si1 N1 Na1 172.78(11) .
C1 Si1 N1 Na1 -64.62(14) .
C2 Si1 N1 Na1 52.01(14) .
C11 Si4 N2 Si3 165.95(12) .
C10 Si4 N2 Si3 45.43(16) .
C12 Si4 N2 Si3 -75.83(14) .
C11 Si4 N2 Fe1 27.68(13) .
C10 Si4 N2 Fe1 -92.83(13) .
C12 Si4 N2 Fe1 145.90(10) .
C11 Si4 N2 Na1 -70.38(13) .
C10 Si4 N2 Na1 169.10(12) .
C12 Si4 N2 Na1 47.84(14) .
C7 Si3 N2 Si4 -86.44(15) .
C9 Si3 N2 Si4 36.60(16) .
C8 Si3 N2 Si4 153.36(12) .
Na1 Si3 N2 Si4 136.92(14) .
C7 Si3 N2 Fe1 50.65(14) .
C9 Si3 N2 Fe1 173.68(11) .
C8 Si3 N2 Fe1 -69.55(12) .
Na1 Si3 N2 Fe1 -85.99(9) .
C7 Si3 N2 Na1 136.64(10) .
C9 Si3 N2 Na1 -100.32(11) .
C8 Si3 N2 Na1 16.44(11) .
N2 Si4 C12 Na1 85.6(7) 2_565
C11 Si4 C12 Na1 -152.7(7) 2_565
C10 Si4 C12 Na1 -39.6(7) 2_565
C16 Si5 C13 Fe1 -51.1(3) .
C14 Si5 C13 Fe1 71.2(2) .
C15 Si5 C13 Fe1 -170.08(19) .
