#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:58:19 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714864.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_7714864
loop_
_publ_author_name
'Ishii, Reon'
'Sunada, Yusuke'
_publ_section_title
;
 Planar three-coordinate iron(II) complexes supported by sterically
 demanding
 -Si(SiMe₃)₂(SiMe₂tBu)
 ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1421
_journal_page_last               1424
_journal_paper_doi               10.1039/d3dt04130a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C31 H78 Fe N2 Si8'
_chemical_formula_sum            'C31 H78 Fe N2 Si8'
_chemical_formula_weight         759.50
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                100.822(7)
_cell_angle_beta                 94.290(7)
_cell_angle_gamma                101.043(7)
_cell_formula_units_Z            2
_cell_length_a                   10.4392(16)
_cell_length_b                   11.7999(18)
_cell_length_c                   20.072(3)
_cell_measurement_reflns_used    2991
_cell_measurement_temperature    100
_cell_measurement_theta_max      15.69
_cell_measurement_theta_min      7.69
_cell_volume                     2367.8(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       ω
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41440
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52887
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        14.397
_diffrn_reflns_theta_max         15.610
_diffrn_reflns_theta_min         1.048
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     405
_refine_ls_number_reflns         10859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0367P)²+1.0374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10043
_reflns_number_total             10859
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3dt04130a2.cif
_cod_data_source_block           Fe[Si(TMS)2(SitBuMe2)]2(MeImMe)
_cod_depositor_comments
'Adding full bibliography for 7714863--7714864.cif.'
_cod_database_code               7714864
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.75344(2) 0.75190(2) 0.76460(2) 0.01903(5) Uani 1 1 d . . . . .
Si1 Si 0.83350(4) 0.81354(3) 0.65977(2) 0.02079(8) Uani 1 1 d . . . . .
Si2 Si 0.99736(4) 0.98700(4) 0.69234(2) 0.02724(9) Uani 1 1 d . . . . .
Si3 Si 0.93803(4) 0.69057(3) 0.58552(2) 0.02509(9) Uani 1 1 d . . . . .
Si4 Si 0.66659(4) 0.87605(3) 0.59829(2) 0.02322(8) Uani 1 1 d . . . . .
Si5 Si 0.75377(3) 0.57624(3) 0.81828(2) 0.01863(8) Uani 1 1 d . . . . .
Si6 Si 0.72140(4) 0.62452(3) 0.93431(2) 0.02469(9) Uani 1 1 d . . . . .
Si7 Si 0.96630(4) 0.53699(4) 0.82465(2) 0.02499(9) Uani 1 1 d . . . . .
Si8 Si 0.61723(3) 0.39150(3) 0.76694(2) 0.01929(8) Uani 1 1 d . . . . .
N1 N 0.75745(12) 0.97503(10) 0.87833(6) 0.0234(2) Uani 1 1 d . . . . .
N2 N 0.56067(11) 0.89942(10) 0.83402(6) 0.0217(2) Uani 1 1 d . . . . .
C1 C 1.08352(18) 1.03123(16) 0.61919(9) 0.0412(4) Uani 1 1 d . . . . .
H1A H 1.019555 1.034189 0.582970 0.049 Uiso 1 1 calc R U . . .
H1B H 1.134654 0.974478 0.602854 0.049 Uiso 1 1 calc R U . . .
H1C H 1.140306 1.107590 0.634447 0.049 Uiso 1 1 calc R U . . .
C2 C 1.13237(15) 0.97207(16) 0.75597(9) 0.0358(3) Uani 1 1 d . . . . .
H2A H 1.192057 1.046939 0.771267 0.043 Uiso 1 1 calc R U . . .
H2B H 1.178949 0.914931 0.734714 0.043 Uiso 1 1 calc R U . . .
H2C H 1.094824 0.946746 0.794302 0.043 Uiso 1 1 calc R U . . .
C3 C 0.92872(18) 1.11595(14) 0.73337(9) 0.0382(4) Uani 1 1 d . . . . .
H3A H 0.880928 1.142905 0.698864 0.046 Uiso 1 1 calc R U . . .
H3B H 0.999410 1.178742 0.756719 0.046 Uiso 1 1 calc R U . . .
H3C H 0.870796 1.091987 0.765462 0.046 Uiso 1 1 calc R U . . .
C4 C 0.96129(19) 0.73616(16) 0.50150(8) 0.0376(4) Uani 1 1 d . . . . .
H4A H 0.877063 0.727729 0.476201 0.045 Uiso 1 1 calc R U . . .
H4B H 1.011436 0.686979 0.475777 0.045 Uiso 1 1 calc R U . . .
H4C H 1.007251 0.817026 0.509668 0.045 Uiso 1 1 calc R U . . .
C5 C 0.84716(17) 0.53290(13) 0.56650(8) 0.0326(3) Uani 1 1 d . . . . .
H5A H 0.847049 0.503001 0.607805 0.039 Uiso 1 1 calc R U . . .
H5B H 0.889562 0.486796 0.533917 0.039 Uiso 1 1 calc R U . . .
H5C H 0.758298 0.528099 0.548036 0.039 Uiso 1 1 calc R U . . .
C6 C 1.10691(15) 0.69341(16) 0.62695(9) 0.0367(4) Uani 1 1 d . . . . .
H6A H 1.101008 0.679592 0.672366 0.044 Uiso 1 1 calc R U . . .
H6B H 1.162661 0.769078 0.628954 0.044 Uiso 1 1 calc R U . . .
H6C H 1.143130 0.632989 0.600658 0.044 Uiso 1 1 calc R U . . .
C7 C 0.73407(18) 0.96417(16) 0.53506(9) 0.0381(4) Uani 1 1 d . . . . .
H7A H 0.662909 0.973872 0.504951 0.046 Uiso 1 1 calc R U . . .
H7B H 0.791030 0.923372 0.508944 0.046 Uiso 1 1 calc R U . . .
H7C H 0.782722 1.040245 0.559005 0.046 Uiso 1 1 calc R U . . .
C8 C 0.58610(16) 0.97552(13) 0.65916(8) 0.0316(3) Uani 1 1 d . . . . .
H8A H 0.535683 1.016669 0.633839 0.038 Uiso 1 1 calc R U . . .
H8B H 0.652511 1.031578 0.690760 0.038 Uiso 1 1 calc R U . . .
H8C H 0.529209 0.928845 0.683797 0.038 Uiso 1 1 calc R U . . .
C9 C 0.53043(15) 0.74841(13) 0.54968(7) 0.0275(3) Uani 1 1 d . . . . .
C10 C 0.58143(17) 0.67881(16) 0.48858(8) 0.0370(4) Uani 1 1 d . . . . .
H10A H 0.612132 0.730556 0.458872 0.044 Uiso 1 1 calc R U . . .
H10B H 0.511703 0.616213 0.464059 0.044 Uiso 1 1 calc R U . . .
H10C H 0.652403 0.646055 0.504546 0.044 Uiso 1 1 calc R U . . .
C11 C 0.41425(17) 0.79592(16) 0.52243(9) 0.0369(4) Uani 1 1 d . . . . .
H11A H 0.379352 0.838410 0.559995 0.044 Uiso 1 1 calc R U . . .
H11B H 0.347110 0.731209 0.497683 0.044 Uiso 1 1 calc R U . . .
H11C H 0.443696 0.847839 0.492596 0.044 Uiso 1 1 calc R U . . .
C12 C 0.48102(16) 0.66495(14) 0.59639(8) 0.0333(3) Uani 1 1 d . . . . .
H12A H 0.413983 0.600810 0.570974 0.040 Uiso 1 1 calc R U . . .
H12B H 0.445379 0.707176 0.633759 0.040 Uiso 1 1 calc R U . . .
H12C H 0.552684 0.634486 0.613768 0.040 Uiso 1 1 calc R U . . .
C13 C 0.58351(19) 0.70540(15) 0.95011(9) 0.0392(4) Uani 1 1 d . . . . .
H13A H 0.566585 0.711399 0.996864 0.047 Uiso 1 1 calc R U . . .
H13B H 0.505707 0.662864 0.920663 0.047 Uiso 1 1 calc R U . . .
H13C H 0.608127 0.783070 0.940838 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8707(2) 0.72864(16) 0.98606(8) 0.0436(4) Uani 1 1 d . . . . .
H14A H 0.943158 0.689393 0.986207 0.052 Uiso 1 1 calc R U . . .
H14B H 0.851945 0.752698 1.032072 0.052 Uiso 1 1 calc R U . . .
H14C H 0.892825 0.796794 0.966220 0.052 Uiso 1 1 calc R U . . .
C15 C 0.68798(16) 0.49440(13) 0.97676(7) 0.0289(3) Uani 1 1 d . . . . .
H15A H 0.684858 0.521654 1.024666 0.035 Uiso 1 1 calc R U . . .
H15B H 0.756727 0.451095 0.970550 0.035 Uiso 1 1 calc R U . . .
H15C H 0.605307 0.444022 0.956747 0.035 Uiso 1 1 calc R U . . .
C16 C 0.99829(16) 0.44632(18) 0.88959(9) 0.0407(4) Uani 1 1 d . . . . .
H16A H 1.086013 0.432757 0.888858 0.049 Uiso 1 1 calc R U . . .
H16B H 0.936592 0.372037 0.878780 0.049 Uiso 1 1 calc R U . . .
H16C H 0.988576 0.487959 0.934220 0.049 Uiso 1 1 calc R U . . .
C17 C 1.09376(16) 0.67885(17) 0.84802(10) 0.0423(4) Uani 1 1 d . . . . .
H17A H 1.089312 0.722639 0.812453 0.051 Uiso 1 1 calc R U . . .
H17B H 1.179536 0.661274 0.853448 0.051 Uiso 1 1 calc R U . . .
H17C H 1.077381 0.724891 0.890061 0.051 Uiso 1 1 calc R U . . .
C18 C 1.00298(15) 0.45541(15) 0.74109(8) 0.0329(3) Uani 1 1 d . . . . .
H18A H 0.987026 0.497749 0.705949 0.039 Uiso 1 1 calc R U . . .
H18B H 0.947372 0.378030 0.729858 0.039 Uiso 1 1 calc R U . . .
H18C H 1.093328 0.448688 0.744699 0.039 Uiso 1 1 calc R U . . .
C19 C 0.65169(16) 0.34613(15) 0.67638(8) 0.0327(3) Uani 1 1 d . . . . .
H19A H 0.597166 0.270384 0.656207 0.039 Uiso 1 1 calc R U . . .
H19B H 0.742424 0.341489 0.675817 0.039 Uiso 1 1 calc R U . . .
H19C H 0.633091 0.403333 0.650831 0.039 Uiso 1 1 calc R U . . .
C20 C 0.64658(17) 0.27015(13) 0.81141(8) 0.0331(3) Uani 1 1 d . . . . .
H20A H 0.736147 0.262079 0.809852 0.040 Uiso 1 1 calc R U . . .
H20B H 0.588871 0.197250 0.788917 0.040 Uiso 1 1 calc R U . . .
H20C H 0.629684 0.289256 0.858118 0.040 Uiso 1 1 calc R U . . .
C21 C 0.43414(14) 0.39418(14) 0.76377(8) 0.0293(3) Uani 1 1 d . . . . .
C22 C 0.38995(19) 0.4012(3) 0.83457(11) 0.0759(9) Uani 1 1 d . . . . .
H22A H 0.296080 0.391239 0.831214 0.091 Uiso 1 1 calc R U . . .
H22B H 0.429831 0.476841 0.862727 0.091 Uiso 1 1 calc R U . . .
H22C H 0.416022 0.340134 0.854512 0.091 Uiso 1 1 calc R U . . .
C23 C 0.4080(2) 0.4941(2) 0.7319(2) 0.0993(13) Uani 1 1 d . . . . .
H23A H 0.454943 0.567664 0.759812 0.119 Uiso 1 1 calc R U . . .
H23B H 0.315526 0.493023 0.728190 0.119 Uiso 1 1 calc R U . . .
H23C H 0.436769 0.485437 0.687223 0.119 Uiso 1 1 calc R U . . .
C24 C 0.35242(18) 0.28016(19) 0.71989(12) 0.0547(5) Uani 1 1 d . . . . .
H24A H 0.369447 0.275769 0.673237 0.066 Uiso 1 1 calc R U . . .
H24B H 0.260842 0.278797 0.723038 0.066 Uiso 1 1 calc R U . . .
H24C H 0.375410 0.214010 0.735734 0.066 Uiso 1 1 calc R U . . .
C25 C 0.68552(13) 0.88556(11) 0.82929(7) 0.0210(2) Uani 1 1 d . . . . .
C26 C 0.89987(15) 0.99746(15) 0.89279(8) 0.0331(3) Uani 1 1 d . . . . .
H26A H 0.937891 1.070679 0.880870 0.040 Uiso 1 1 calc R U . . .
H26B H 0.932300 0.934462 0.866498 0.040 Uiso 1 1 calc R U . . .
H26C H 0.923308 1.002039 0.940533 0.040 Uiso 1 1 calc R U . . .
C27 C 0.67858(15) 1.04324(12) 0.91296(7) 0.0259(3) Uani 1 1 d . . . . .
C28 C 0.73340(18) 1.14870(14) 0.96824(8) 0.0368(4) Uani 1 1 d . . . . .
H28A H 0.781684 1.125680 1.004241 0.044 Uiso 1 1 calc R U . . .
H28B H 0.662887 1.182159 0.985928 0.044 Uiso 1 1 calc R U . . .
H28C H 0.790948 1.206189 0.950167 0.044 Uiso 1 1 calc R U . . .
C29 C 0.55375(15) 0.99489(12) 0.88492(7) 0.0255(3) Uani 1 1 d . . . . .
C30 C 0.42742(17) 1.02977(16) 0.89980(9) 0.0385(4) Uani 1 1 d . . . . .
H30A H 0.394245 1.060868 0.862707 0.046 Uiso 1 1 calc R U . . .
H30B H 0.441815 1.088951 0.941115 0.046 Uiso 1 1 calc R U . . .
H30C H 0.364774 0.961987 0.905169 0.046 Uiso 1 1 calc R U . . .
C31 C 0.44591(14) 0.82006(14) 0.79298(8) 0.0300(3) Uani 1 1 d . . . . .
H31A H 0.395422 0.776714 0.821595 0.036 Uiso 1 1 calc R U . . .
H31B H 0.473866 0.766017 0.757884 0.036 Uiso 1 1 calc R U . . .
H31C H 0.392852 0.865185 0.772440 0.036 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
Fe Fe 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 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
C25 Fe1 Si1 113.13(4) . . ?
C25 Fe1 Si5 111.11(4) . . ?
Si1 Fe1 Si5 135.431(15) . . ?
Si2 Si1 Si3 101.89(2) . . ?
Si2 Si1 Si4 102.53(2) . . ?
Si3 Si1 Si4 110.92(2) . . ?
Si2 Si1 Fe1 109.08(2) . . ?
Si3 Si1 Fe1 120.22(2) . . ?
Si4 Si1 Fe1 110.38(2) . . ?
C3 Si2 C1 107.16(9) . . ?
C3 Si2 C2 106.65(8) . . ?
C1 Si2 C2 104.93(8) . . ?
C3 Si2 Si1 111.69(6) . . ?
C1 Si2 Si1 113.53(6) . . ?
C2 Si2 Si1 112.38(6) . . ?
C5 Si3 C4 107.60(8) . . ?
C5 Si3 C6 106.72(8) . . ?
C4 Si3 C6 106.47(8) . . ?
C5 Si3 Si1 112.08(5) . . ?
C4 Si3 Si1 114.06(5) . . ?
C6 Si3 Si1 109.52(6) . . ?
C7 Si4 C8 106.62(8) . . ?
C7 Si4 C9 107.71(8) . . ?
C8 Si4 C9 107.04(7) . . ?
C7 Si4 Si1 112.00(6) . . ?
C8 Si4 Si1 109.81(5) . . ?
C9 Si4 Si1 113.33(5) . . ?
Si7 Si5 Si6 102.32(2) . . ?
Si7 Si5 Si8 103.92(2) . . ?
Si6 Si5 Si8 109.49(2) . . ?
Si7 Si5 Fe1 109.312(18) . . ?
Si6 Si5 Fe1 109.87(2) . . ?
Si8 Si5 Fe1 120.30(2) . . ?
C15 Si6 C14 105.93(8) . . ?
C15 Si6 C13 106.60(7) . . ?
C14 Si6 C13 104.16(9) . . ?
C15 Si6 Si5 114.37(5) . . ?
C14 Si6 Si5 111.19(6) . . ?
C13 Si6 Si5 113.79(6) . . ?
C18 Si7 C16 106.18(8) . . ?
C18 Si7 C17 106.45(8) . . ?
C16 Si7 C17 106.80(9) . . ?
C18 Si7 Si5 112.34(5) . . ?
C16 Si7 Si5 114.07(6) . . ?
C17 Si7 Si5 110.53(7) . . ?
C19 Si8 C20 106.37(8) . . ?
C19 Si8 C21 106.83(7) . . ?
C20 Si8 C21 107.88(8) . . ?
C19 Si8 Si5 109.99(5) . . ?
C20 Si8 Si5 112.56(5) . . ?
C21 Si8 Si5 112.85(5) . . ?
C25 N1 C27 111.79(12) . . ?
C25 N1 C26 124.18(12) . . ?
C27 N1 C26 124.03(12) . . ?
C25 N2 C29 112.13(12) . . ?
C25 N2 C31 124.07(12) . . ?
C29 N2 C31 123.72(12) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C10 109.00(13) . . ?
C12 C9 C11 108.57(14) . . ?
C10 C9 C11 108.01(12) . . ?
C12 C9 Si4 110.64(10) . . ?
C10 C9 Si4 110.31(11) . . ?
C11 C9 Si4 110.24(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si6 C13 H13A 109.5 . . ?
Si6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si6 C14 H14A 109.5 . . ?
Si6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si6 C15 H15A 109.5 . . ?
Si6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si7 C16 H16A 109.5 . . ?
Si7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si7 C17 H17A 109.5 . . ?
Si7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si7 C18 H18A 109.5 . . ?
Si7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si8 C19 H19A 109.5 . . ?
Si8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si8 C20 H20A 109.5 . . ?
Si8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 112.5(2) . . ?
C23 C21 C24 107.64(19) . . ?
C22 C21 C24 106.13(16) . . ?
C23 C21 Si8 109.47(12) . . ?
C22 C21 Si8 110.55(12) . . ?
C24 C21 Si8 110.41(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 N1 103.58(11) . . ?
N2 C25 Fe1 128.61(10) . . ?
N1 C25 Fe1 127.75(10) . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 N1 106.24(12) . . ?
C29 C27 C28 131.13(14) . . ?
N1 C27 C28 122.61(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 N2 106.25(12) . . ?
C27 C29 C30 131.12(14) . . ?
N2 C29 C30 122.61(14) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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
Fe1 C25 2.1151(13) . ?
Fe1 Si1 2.5022(5) . ?
Fe1 Si5 2.5096(5) . ?
Si1 Si2 2.3520(6) . ?
Si1 Si3 2.3568(6) . ?
Si1 Si4 2.3697(6) . ?
Si2 C3 1.8822(17) . ?
Si2 C1 1.8822(18) . ?
Si2 C2 1.8865(17) . ?
Si3 C5 1.8736(17) . ?
Si3 C4 1.8827(16) . ?
Si3 C6 1.8838(17) . ?
Si4 C7 1.8807(16) . ?
Si4 C8 1.8892(15) . ?
Si4 C9 1.9134(16) . ?
Si5 Si7 2.3508(6) . ?
Si5 Si6 2.3573(6) . ?
Si5 Si8 2.3647(6) . ?
Si6 C15 1.8803(15) . ?
Si6 C14 1.8873(17) . ?
Si6 C13 1.8879(18) . ?
Si7 C18 1.8755(17) . ?
Si7 C16 1.8844(17) . ?
Si7 C17 1.8844(17) . ?
Si8 C19 1.8779(15) . ?
Si8 C20 1.8837(15) . ?
Si8 C21 1.9141(15) . ?
N1 C25 1.3574(17) . ?
N1 C27 1.3921(18) . ?
N1 C26 1.4562(19) . ?
N2 C25 1.3523(18) . ?
N2 C29 1.3886(17) . ?
N2 C31 1.4572(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C12 1.530(2) . ?
C9 C10 1.533(2) . ?
C9 C11 1.537(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.502(3) . ?
C21 C22 1.519(3) . ?
C21 C24 1.522(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.351(2) . ?
C27 C28 1.490(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.489(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 N2 C25 N1 -0.25(15) . . . . ?
C31 N2 C25 N1 -177.30(12) . . . . ?
C29 N2 C25 Fe1 177.03(10) . . . . ?
C31 N2 C25 Fe1 -0.02(19) . . . . ?
C27 N1 C25 N2 0.05(15) . . . . ?
C26 N1 C25 N2 -179.65(12) . . . . ?
C27 N1 C25 Fe1 -177.26(10) . . . . ?
C26 N1 C25 Fe1 3.04(19) . . . . ?
C25 N1 C27 C29 0.17(16) . . . . ?
C26 N1 C27 C29 179.87(13) . . . . ?
C25 N1 C27 C28 -178.60(13) . . . . ?
C26 N1 C27 C28 1.1(2) . . . . ?
N1 C27 C29 N2 -0.30(15) . . . . ?
C28 C27 C29 N2 178.32(15) . . . . ?
N1 C27 C29 C30 -179.03(15) . . . . ?
C28 C27 C29 C30 -0.4(3) . . . . ?
C25 N2 C29 C27 0.36(16) . . . . ?
C31 N2 C29 C27 177.42(13) . . . . ?
C25 N2 C29 C30 179.22(14) . . . . ?
C31 N2 C29 C30 -3.7(2) . . . . ?
