#------------------------------------------------------------------------------
#$Date: 2024-03-04 08:46:24 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715385.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_7715385
loop_
_publ_author_name
'Komuro, Takashi'
'Hayasaka, Kohei'
'Takahashi, Kasumi'
'Ishiwata, Nozomu'
'Yamauchi, Kota'
'Tobita, Hiromi'
'Hashimoto, Hisako'
_publ_section_title
;
 Iron complexes supported by silyl-NHC chelate ligands: synthesis and use
 for double hydroboration of nitriles.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4041
_journal_page_last               4047
_journal_paper_doi               10.1039/d3dt03605g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C37 H51 Fe N3 O3 Si, C4 H8 O'
_chemical_formula_sum            'C41 H59 Fe N3 O4 Si'
_chemical_formula_weight         741.85
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.728(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5838(5)
_cell_length_b                   8.8169(4)
_cell_length_c                   33.9397(11)
_cell_measurement_reflns_used    7612
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.3410
_cell_measurement_theta_min      2.0740
_cell_volume                     4017.8(3)
_computing_cell_refinement
;
'CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)'
;
_computing_data_collection
;
'CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)'
;
_computing_data_reduction
;
'CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)'
;
_computing_molecular_graphics
;
'ORTEP-3', 'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;
_computing_publication_material
;
'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'DIRDIF-2008 (PATTY)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            34543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.082
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/hexane'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         9223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0482P)²+3.6685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6234
_reflns_number_total             9223
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03605g2.cif
_cod_data_source_block           complex-5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715385
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.974
_oxdiff_exptl_absorpt_empirical_full_min 0.932
_oxdiff_exptl_absorpt_empirical_full_max 1.106
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.12282(3) 0.15125(5) 0.11458(2) 0.01806(11) Uani 1 1 d . . . . .
Si1 Si 0.29903(6) 0.28473(10) 0.06872(2) 0.01937(18) Uani 1 1 d . . . . .
O1 O 0.17189(18) -0.1731(3) 0.12268(7) 0.0392(6) Uani 1 1 d . . . . .
O2 O -0.00648(16) 0.0560(2) 0.04157(6) 0.0293(5) Uani 1 1 d . . . . .
O3 O 0.02555(17) 0.1296(3) 0.18626(6) 0.0359(6) Uani 1 1 d . . . . .
N1 N 0.26838(16) 0.1915(3) 0.10894(6) 0.0213(5) Uani 1 1 d . . . . .
C1 C 0.2609(2) 0.2224(4) 0.14741(8) 0.0226(6) Uani 1 1 d . . . . .
H1 H 0.251(2) 0.328(3) 0.1574(8) 0.021(8) Uiso 1 1 d . . . . .
N2 N 0.11279(16) 0.4343(3) 0.06427(6) 0.0164(5) Uani 1 1 d . . . . .
N3 N 0.01331(16) 0.4614(3) 0.10732(6) 0.0162(5) Uani 1 1 d . . . . .
C2 C 0.08302(19) 0.3637(3) 0.09641(7) 0.0161(6) Uani 1 1 d . . . . .
C3 C 0.1555(2) -0.0451(4) 0.12131(8) 0.0258(7) Uani 1 1 d . . . . .
C4 C 0.0451(2) 0.0959(3) 0.06992(8) 0.0210(6) Uani 1 1 d . . . . .
C5 C 0.0590(2) 0.1474(3) 0.15753(8) 0.0241(6) Uani 1 1 d . . . . .
C6 C 0.3077(2) 0.1181(4) 0.17955(8) 0.0249(7) Uani 1 1 d . . . . .
C7 C 0.3590(2) -0.0108(4) 0.17109(9) 0.0404(9) Uani 1 1 d . . . . .
H2 H 0.366193 -0.032261 0.144237 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4003(3) -0.1094(5) 0.20106(10) 0.0522(11) Uani 1 1 d . . . . .
H3 H 0.433730 -0.197920 0.194172 0.063 Uiso 1 1 calc R U . . .
C9 C 0.3937(3) -0.0817(5) 0.24082(9) 0.0410(9) Uani 1 1 d . . . . .
C10 C 0.3459(2) 0.0496(4) 0.24938(9) 0.0379(9) Uani 1 1 d . . . . .
H4 H 0.342296 0.073833 0.276400 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3031(2) 0.1471(4) 0.21962(8) 0.0312(7) Uani 1 1 d . . . . .
H5 H 0.269932 0.235654 0.226660 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4381(3) -0.1915(6) 0.27321(11) 0.0711(15) Uani 1 1 d . . . . .
H6 H 0.507898 -0.164915 0.282260 0.107 Uiso 1 1 calc R U . . .
H7 H 0.434242 -0.295019 0.262556 0.107 Uiso 1 1 calc R U . . .
H8 H 0.400754 -0.185476 0.295708 0.107 Uiso 1 1 calc R U . . .
C13 C 0.3441(2) 0.1386(4) 0.03389(8) 0.0264(7) Uani 1 1 d . . . . .
C14 C 0.2752(3) -0.0011(4) 0.03110(9) 0.0358(8) Uani 1 1 d . . . . .
H9 H 0.298715 -0.077172 0.013664 0.054 Uiso 1 1 calc R U . . .
H10 H 0.207155 0.029430 0.020123 0.054 Uiso 1 1 calc R U . . .
H11 H 0.275822 -0.044221 0.057750 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4506(2) 0.0838(5) 0.05046(10) 0.0452(10) Uani 1 1 d . . . . .
H12 H 0.453253 0.052793 0.078330 0.068 Uiso 1 1 calc R U . . .
H13 H 0.497998 0.166502 0.048838 0.068 Uiso 1 1 calc R U . . .
H14 H 0.467941 -0.002622 0.034698 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3430(2) 0.2004(4) -0.00876(8) 0.0335(8) Uani 1 1 d . . . . .
H15 H 0.365257 0.120887 -0.025568 0.050 Uiso 1 1 calc R U . . .
H16 H 0.387793 0.287783 -0.007949 0.050 Uiso 1 1 calc R U . . .
H17 H 0.275168 0.231613 -0.019823 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3907(2) 0.4454(4) 0.08533(9) 0.0282(7) Uani 1 1 d . . . . .
C18 C 0.4395(2) 0.5115(4) 0.05097(10) 0.0402(9) Uani 1 1 d . . . . .
H18 H 0.387504 0.543347 0.029301 0.060 Uiso 1 1 calc R U . . .
H19 H 0.481359 0.433970 0.041119 0.060 Uiso 1 1 calc R U . . .
H20 H 0.480520 0.599116 0.060630 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4734(2) 0.3899(4) 0.11841(9) 0.0406(9) Uani 1 1 d . . . . .
H21 H 0.517682 0.474737 0.127594 0.061 Uiso 1 1 calc R U . . .
H22 H 0.511890 0.309485 0.107873 0.061 Uiso 1 1 calc R U . . .
H23 H 0.443337 0.350330 0.140794 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3334(2) 0.5743(4) 0.10260(10) 0.0364(8) Uani 1 1 d . . . . .
H24 H 0.379996 0.654853 0.112912 0.055 Uiso 1 1 calc R U . . .
H25 H 0.300698 0.534502 0.124274 0.055 Uiso 1 1 calc R U . . .
H26 H 0.283011 0.615512 0.081588 0.055 Uiso 1 1 calc R U . . .
C21 C 0.18170(19) 0.3687(3) 0.03920(7) 0.0187(6) Uani 1 1 d . . . . .
H27 H 0.200917 0.448683 0.021370 0.022 Uiso 1 1 calc R U . . .
H28 H 0.146355 0.288345 0.022231 0.022 Uiso 1 1 calc R U . . .
C22 C 0.0632(2) 0.5721(3) 0.05569(8) 0.0174(6) Uani 1 1 d . . . . .
C23 C 0.0823(2) 0.6748(3) 0.02258(8) 0.0237(7) Uani 1 1 d . . . . .
H29 H 0.037757 0.762669 0.021407 0.036 Uiso 1 1 calc R U . . .
H30 H 0.069841 0.619697 -0.002774 0.036 Uiso 1 1 calc R U . . .
H31 H 0.151639 0.709212 0.027402 0.036 Uiso 1 1 calc R U . . .
C24 C 0.0002(2) 0.5888(3) 0.08252(7) 0.0170(6) Uani 1 1 d . . . . .
C25 C -0.0699(2) 0.7145(3) 0.08802(9) 0.0259(7) Uani 1 1 d . . . . .
H32 H -0.040750 0.778297 0.110446 0.039 Uiso 1 1 calc R U . . .
H33 H -0.133057 0.672022 0.093541 0.039 Uiso 1 1 calc R U . . .
H34 H -0.081931 0.775947 0.063701 0.039 Uiso 1 1 calc R U . . .
C26 C -0.0483(2) 0.4353(3) 0.13805(7) 0.0185(6) Uani 1 1 d . . . . .
C27 C -0.0197(2) 0.4988(3) 0.17588(8) 0.0219(6) Uani 1 1 d . . . . .
C28 C -0.0822(2) 0.4723(4) 0.20446(8) 0.0301(7) Uani 1 1 d . . . . .
H35 H -0.064845 0.513141 0.230484 0.036 Uiso 1 1 calc R U . . .
C29 C -0.1683(3) 0.3881(4) 0.19560(9) 0.0344(8) Uani 1 1 d . . . . .
H36 H -0.208525 0.369561 0.215673 0.041 Uiso 1 1 calc R U . . .
C30 C -0.1965(2) 0.3303(4) 0.15754(9) 0.0310(7) Uani 1 1 d . . . . .
H37 H -0.256805 0.274601 0.151606 0.037 Uiso 1 1 calc R U . . .
C31 C -0.1371(2) 0.3531(3) 0.12778(8) 0.0216(6) Uani 1 1 d . . . . .
C32 C 0.0745(2) 0.5918(4) 0.18702(8) 0.0280(7) Uani 1 1 d . . . . .
H38 H 0.109609 0.597247 0.163200 0.034 Uiso 1 1 calc R U . . .
C33 C 0.0517(3) 0.7537(4) 0.19900(10) 0.0410(9) Uani 1 1 d . . . . .
H39 H 0.006357 0.801711 0.177353 0.061 Uiso 1 1 calc R U . . .
H40 H 0.113717 0.812000 0.204181 0.061 Uiso 1 1 calc R U . . .
H41 H 0.020270 0.751240 0.223155 0.061 Uiso 1 1 calc R U . . .
C34 C 0.1447(3) 0.5174(5) 0.22103(11) 0.0503(10) Uani 1 1 d . . . . .
H42 H 0.115995 0.524988 0.245756 0.075 Uiso 1 1 calc R U . . .
H43 H 0.209306 0.569081 0.224414 0.075 Uiso 1 1 calc R U . . .
H44 H 0.153816 0.410305 0.214709 0.075 Uiso 1 1 calc R U . . .
C35 C -0.1707(2) 0.2892(4) 0.08617(8) 0.0246(7) Uani 1 1 d . . . . .
H45 H -0.113936 0.298571 0.070707 0.029 Uiso 1 1 calc R U . . .
C36 C -0.1983(3) 0.1206(4) 0.08769(9) 0.0357(8) Uani 1 1 d . . . . .
H46 H -0.144645 0.065770 0.104369 0.053 Uiso 1 1 calc R U . . .
H47 H -0.207670 0.078483 0.060656 0.053 Uiso 1 1 calc R U . . .
H48 H -0.260161 0.110048 0.099000 0.053 Uiso 1 1 calc R U . . .
C37 C -0.2587(2) 0.3793(4) 0.06422(10) 0.0415(9) Uani 1 1 d . . . . .
H49 H -0.315067 0.373028 0.079072 0.062 Uiso 1 1 calc R U . . .
H50 H -0.278120 0.337011 0.037474 0.062 Uiso 1 1 calc R U . . .
H51 H -0.239236 0.485703 0.062076 0.062 Uiso 1 1 calc R U . . .
O4 O 0.6211(3) 0.9831(5) 0.15158(14) 0.1155(14) Uani 1 1 d . . . . .
C38 C 0.6899(4) 0.9581(6) 0.18466(13) 0.0810(16) Uani 1 1 d . . . . .
H52 H 0.656327 0.922382 0.206872 0.097 Uiso 1 1 calc R U . . .
H53 H 0.725357 1.053681 0.192981 0.097 Uiso 1 1 calc R U . . .
C39 C 0.7599(3) 0.8454(6) 0.17547(15) 0.0787(16) Uani 1 1 d . . . . .
H54 H 0.780712 0.777871 0.198544 0.094 Uiso 1 1 calc R U . . .
H55 H 0.819662 0.893172 0.167368 0.094 Uiso 1 1 calc R U . . .
C40 C 0.6997(4) 0.7580(6) 0.14060(15) 0.0926(19) Uani 1 1 d . . . . .
H56 H 0.732478 0.763380 0.116513 0.111 Uiso 1 1 calc R U . . .
H57 H 0.691820 0.650242 0.147693 0.111 Uiso 1 1 calc R U . . .
C41 C 0.6049(4) 0.8341(7) 0.1342(2) 0.106(2) Uani 1 1 d . . . . .
H58 H 0.555538 0.777564 0.147125 0.127 Uiso 1 1 calc R U . . .
H59 H 0.579774 0.842067 0.105326 0.127 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C4 Fe1 C3 86.97(13) . . ?
C4 Fe1 C5 112.78(13) . . ?
C3 Fe1 C5 91.07(13) . . ?
C4 Fe1 C2 84.11(11) . . ?
C3 Fe1 C2 169.66(11) . . ?
C5 Fe1 C2 97.18(12) . . ?
C4 Fe1 N1 115.13(11) . . ?
C3 Fe1 N1 87.46(12) . . ?
C5 Fe1 N1 131.91(11) . . ?
C2 Fe1 N1 91.61(10) . . ?
C4 Fe1 C1 152.87(12) . . ?
C3 Fe1 C1 92.10(13) . . ?
C5 Fe1 C1 94.35(12) . . ?
C2 Fe1 C1 93.46(11) . . ?
N1 Fe1 C1 37.79(9) . . ?
N1 Si1 C21 108.91(11) . . ?
N1 Si1 C13 108.15(13) . . ?
C21 Si1 C13 104.98(12) . . ?
N1 Si1 C17 110.45(12) . . ?
C21 Si1 C17 108.87(14) . . ?
C13 Si1 C17 115.22(14) . . ?
C1 N1 Si1 137.9(2) . . ?
C1 N1 Fe1 74.27(15) . . ?
Si1 N1 Fe1 121.16(12) . . ?
N1 C1 C6 119.7(3) . . ?
N1 C1 Fe1 67.94(15) . . ?
C6 C1 Fe1 116.5(2) . . ?
N1 C1 H1 123.1(16) . . ?
C6 C1 H1 112.8(16) . . ?
Fe1 C1 H1 107.1(16) . . ?
C2 N2 C22 111.7(2) . . ?
C2 N2 C21 124.8(2) . . ?
C22 N2 C21 123.3(2) . . ?
C2 N3 C24 111.8(2) . . ?
C2 N3 C26 126.3(2) . . ?
C24 N3 C26 121.7(2) . . ?
N2 C2 N3 103.2(2) . . ?
N2 C2 Fe1 124.56(19) . . ?
N3 C2 Fe1 131.55(19) . . ?
O1 C3 Fe1 174.5(3) . . ?
O2 C4 Fe1 177.7(3) . . ?
O3 C5 Fe1 171.6(3) . . ?
C7 C6 C11 116.8(3) . . ?
C7 C6 C1 121.7(3) . . ?
C11 C6 C1 121.5(3) . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H2 119.3 . . ?
C8 C7 H2 119.3 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H3 119.2 . . ?
C7 C8 H3 119.2 . . ?
C10 C9 C8 117.0(3) . . ?
C10 C9 C12 122.0(3) . . ?
C8 C9 C12 120.9(3) . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 H4 119.1 . . ?
C11 C10 H4 119.1 . . ?
C10 C11 C6 121.4(3) . . ?
C10 C11 H5 119.3 . . ?
C6 C11 H5 119.3 . . ?
C9 C12 H6 109.5 . . ?
C9 C12 H7 109.5 . . ?
H6 C12 H7 109.5 . . ?
C9 C12 H8 109.5 . . ?
H6 C12 H8 109.5 . . ?
H7 C12 H8 109.5 . . ?
C14 C13 C16 107.7(3) . . ?
C14 C13 C15 107.4(3) . . ?
C16 C13 C15 109.0(2) . . ?
C14 C13 Si1 109.15(19) . . ?
C16 C13 Si1 112.5(2) . . ?
C15 C13 Si1 110.8(2) . . ?
C13 C14 H9 109.5 . . ?
C13 C14 H10 109.5 . . ?
H9 C14 H10 109.5 . . ?
C13 C14 H11 109.5 . . ?
H9 C14 H11 109.5 . . ?
H10 C14 H11 109.5 . . ?
C13 C15 H12 109.5 . . ?
C13 C15 H13 109.5 . . ?
H12 C15 H13 109.5 . . ?
C13 C15 H14 109.5 . . ?
H12 C15 H14 109.5 . . ?
H13 C15 H14 109.5 . . ?
C13 C16 H15 109.5 . . ?
C13 C16 H16 109.5 . . ?
H15 C16 H16 109.5 . . ?
C13 C16 H17 109.5 . . ?
H15 C16 H17 109.5 . . ?
H16 C16 H17 109.5 . . ?
C18 C17 C19 108.8(3) . . ?
C18 C17 C20 108.0(3) . . ?
C19 C17 C20 108.1(3) . . ?
C18 C17 Si1 113.1(2) . . ?
C19 C17 Si1 110.5(2) . . ?
C20 C17 Si1 108.3(2) . . ?
C17 C18 H18 109.5 . . ?
C17 C18 H19 109.5 . . ?
H18 C18 H19 109.5 . . ?
C17 C18 H20 109.5 . . ?
H18 C18 H20 109.5 . . ?
H19 C18 H20 109.5 . . ?
C17 C19 H21 109.5 . . ?
C17 C19 H22 109.5 . . ?
H21 C19 H22 109.5 . . ?
C17 C19 H23 109.5 . . ?
H21 C19 H23 109.5 . . ?
H22 C19 H23 109.5 . . ?
C17 C20 H24 109.5 . . ?
C17 C20 H25 109.5 . . ?
H24 C20 H25 109.5 . . ?
C17 C20 H26 109.5 . . ?
H24 C20 H26 109.5 . . ?
H25 C20 H26 109.5 . . ?
N2 C21 Si1 113.82(16) . . ?
N2 C21 H27 108.8 . . ?
Si1 C21 H27 108.8 . . ?
N2 C21 H28 108.8 . . ?
Si1 C21 H28 108.8 . . ?
H27 C21 H28 107.7 . . ?
C24 C22 N2 106.8(2) . . ?
C24 C22 C23 129.8(3) . . ?
N2 C22 C23 123.4(2) . . ?
C22 C23 H29 109.5 . . ?
C22 C23 H30 109.5 . . ?
H29 C23 H30 109.5 . . ?
C22 C23 H31 109.5 . . ?
H29 C23 H31 109.5 . . ?
H30 C23 H31 109.5 . . ?
C22 C24 N3 106.4(2) . . ?
C22 C24 C25 130.4(3) . . ?
N3 C24 C25 123.2(2) . . ?
C24 C25 H32 109.5 . . ?
C24 C25 H33 109.5 . . ?
H32 C25 H33 109.5 . . ?
C24 C25 H34 109.5 . . ?
H32 C25 H34 109.5 . . ?
H33 C25 H34 109.5 . . ?
C27 C26 C31 122.8(2) . . ?
C27 C26 N3 119.0(2) . . ?
C31 C26 N3 118.1(2) . . ?
C26 C27 C28 117.0(3) . . ?
C26 C27 C32 123.4(2) . . ?
C28 C27 C32 119.6(3) . . ?
C29 C28 C27 121.4(3) . . ?
C29 C28 H35 119.3 . . ?
C27 C28 H35 119.3 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H36 119.8 . . ?
C30 C29 H36 119.8 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H37 119.6 . . ?
C31 C30 H37 119.6 . . ?
C30 C31 C26 117.5(3) . . ?
C30 C31 C35 119.4(3) . . ?
C26 C31 C35 123.1(2) . . ?
C27 C32 C33 111.9(3) . . ?
C27 C32 C34 111.2(3) . . ?
C33 C32 C34 109.2(3) . . ?
C27 C32 H38 108.2 . . ?
C33 C32 H38 108.2 . . ?
C34 C32 H38 108.2 . . ?
C32 C33 H39 109.5 . . ?
C32 C33 H40 109.5 . . ?
H39 C33 H40 109.5 . . ?
C32 C33 H41 109.5 . . ?
H39 C33 H41 109.5 . . ?
H40 C33 H41 109.5 . . ?
C32 C34 H42 109.5 . . ?
C32 C34 H43 109.5 . . ?
H42 C34 H43 109.5 . . ?
C32 C34 H44 109.5 . . ?
H42 C34 H44 109.5 . . ?
H43 C34 H44 109.5 . . ?
C31 C35 C37 111.1(3) . . ?
C31 C35 C36 111.5(2) . . ?
C37 C35 C36 110.0(3) . . ?
C31 C35 H45 108.0 . . ?
C37 C35 H45 108.0 . . ?
C36 C35 H45 108.0 . . ?
C35 C36 H46 109.5 . . ?
C35 C36 H47 109.5 . . ?
H46 C36 H47 109.5 . . ?
C35 C36 H48 109.5 . . ?
H46 C36 H48 109.5 . . ?
H47 C36 H48 109.5 . . ?
C35 C37 H49 109.5 . . ?
C35 C37 H50 109.5 . . ?
H49 C37 H50 109.5 . . ?
C35 C37 H51 109.5 . . ?
H49 C37 H51 109.5 . . ?
H50 C37 H51 109.5 . . ?
C38 O4 C41 103.5(4) . . ?
O4 C38 C39 109.0(4) . . ?
O4 C38 H52 109.9 . . ?
C39 C38 H52 109.9 . . ?
O4 C38 H53 109.9 . . ?
C39 C38 H53 109.9 . . ?
H52 C38 H53 108.3 . . ?
C38 C39 C40 102.7(4) . . ?
C38 C39 H54 111.2 . . ?
C40 C39 H54 111.2 . . ?
C38 C39 H55 111.2 . . ?
C40 C39 H55 111.2 . . ?
H54 C39 H55 109.1 . . ?
C41 C40 C39 104.0(4) . . ?
C41 C40 H56 111.0 . . ?
C39 C40 H56 111.0 . . ?
C41 C40 H57 111.0 . . ?
C39 C40 H57 111.0 . . ?
H56 C40 H57 109.0 . . ?
C40 C41 O4 106.6(4) . . ?
C40 C41 H58 110.4 . . ?
O4 C41 H58 110.4 . . ?
C40 C41 H59 110.4 . . ?
O4 C41 H59 110.4 . . ?
H58 C41 H59 108.6 . . ?
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 C4 1.779(3) . ?
Fe1 C3 1.793(3) . ?
Fe1 C5 1.806(3) . ?
Fe1 C2 2.020(3) . ?
Fe1 N1 2.046(2) . ?
Fe1 C1 2.125(3) . ?
Si1 N1 1.698(2) . ?
Si1 C21 1.899(3) . ?
Si1 C13 1.911(3) . ?
Si1 C17 1.914(3) . ?
O1 C3 1.150(4) . ?
O2 C4 1.156(3) . ?
O3 C5 1.147(3) . ?
N1 C1 1.353(3) . ?
C1 C6 1.493(4) . ?
C1 H1 1.01(3) . ?
N2 C2 1.369(3) . ?
N2 C22 1.397(3) . ?
N2 C21 1.475(3) . ?
N3 C2 1.372(3) . ?
N3 C24 1.399(3) . ?
N3 C26 1.452(3) . ?
C6 C7 1.386(4) . ?
C6 C11 1.395(4) . ?
C7 C8 1.390(4) . ?
C7 H2 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H3 0.9500 . ?
C9 C10 1.379(5) . ?
C9 C12 1.519(5) . ?
C10 C11 1.385(4) . ?
C10 H4 0.9500 . ?
C11 H5 0.9500 . ?
C12 H6 0.9800 . ?
C12 H7 0.9800 . ?
C12 H8 0.9800 . ?
C13 C14 1.541(4) . ?
C13 C16 1.545(4) . ?
C13 C15 1.547(4) . ?
C14 H9 0.9800 . ?
C14 H10 0.9800 . ?
C14 H11 0.9800 . ?
C15 H12 0.9800 . ?
C15 H13 0.9800 . ?
C15 H14 0.9800 . ?
C16 H15 0.9800 . ?
C16 H16 0.9800 . ?
C16 H17 0.9800 . ?
C17 C18 1.540(4) . ?
C17 C19 1.543(4) . ?
C17 C20 1.543(4) . ?
C18 H18 0.9800 . ?
C18 H19 0.9800 . ?
C18 H20 0.9800 . ?
C19 H21 0.9800 . ?
C19 H22 0.9800 . ?
C19 H23 0.9800 . ?
C20 H24 0.9800 . ?
C20 H25 0.9800 . ?
C20 H26 0.9800 . ?
C21 H27 0.9900 . ?
C21 H28 0.9900 . ?
C22 C24 1.350(4) . ?
C22 C23 1.496(4) . ?
C23 H29 0.9800 . ?
C23 H30 0.9800 . ?
C23 H31 0.9800 . ?
C24 C25 1.491(4) . ?
C25 H32 0.9800 . ?
C25 H33 0.9800 . ?
C25 H34 0.9800 . ?
C26 C27 1.401(4) . ?
C26 C31 1.404(4) . ?
C27 C28 1.402(4) . ?
C27 C32 1.519(4) . ?
C28 C29 1.379(4) . ?
C28 H35 0.9500 . ?
C29 C30 1.387(4) . ?
C29 H36 0.9500 . ?
C30 C31 1.399(4) . ?
C30 H37 0.9500 . ?
C31 C35 1.525(4) . ?
C32 C33 1.529(4) . ?
C32 C34 1.529(4) . ?
C32 H38 1.0000 . ?
C33 H39 0.9800 . ?
C33 H40 0.9800 . ?
C33 H41 0.9800 . ?
C34 H42 0.9800 . ?
C34 H43 0.9800 . ?
C34 H44 0.9800 . ?
C35 C37 1.531(4) . ?
C35 C36 1.535(4) . ?
C35 H45 1.0000 . ?
C36 H46 0.9800 . ?
C36 H47 0.9800 . ?
C36 H48 0.9800 . ?
C37 H49 0.9800 . ?
C37 H50 0.9800 . ?
C37 H51 0.9800 . ?
O4 C38 1.365(5) . ?
O4 C41 1.443(6) . ?
C38 C39 1.442(6) . ?
C38 H52 0.9900 . ?
C38 H53 0.9900 . ?
C39 C40 1.539(7) . ?
C39 H54 0.9900 . ?
C39 H55 0.9900 . ?
C40 C41 1.439(6) . ?
C40 H56 0.9900 . ?
C40 H57 0.9900 . ?
C41 H58 0.9900 . ?
C41 H59 0.9900 . ?
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
C21 Si1 N1 C1 -90.9(3) . . . . ?
C13 Si1 N1 C1 155.5(3) . . . . ?
C17 Si1 N1 C1 28.6(3) . . . . ?
C21 Si1 N1 Fe1 10.45(19) . . . . ?
C13 Si1 N1 Fe1 -103.11(16) . . . . ?
C17 Si1 N1 Fe1 129.96(15) . . . . ?
Si1 N1 C1 C6 -131.8(3) . . . . ?
Fe1 N1 C1 C6 108.8(3) . . . . ?
Si1 N1 C1 Fe1 119.4(3) . . . . ?
C22 N2 C2 N3 0.3(3) . . . . ?
C21 N2 C2 N3 -174.5(2) . . . . ?
C22 N2 C2 Fe1 172.00(18) . . . . ?
C21 N2 C2 Fe1 -2.8(3) . . . . ?
C24 N3 C2 N2 0.1(3) . . . . ?
C26 N3 C2 N2 174.6(2) . . . . ?
C24 N3 C2 Fe1 -170.74(19) . . . . ?
C26 N3 C2 Fe1 3.7(4) . . . . ?
N1 C1 C6 C7 -0.1(4) . . . . ?
Fe1 C1 C6 C7 78.4(3) . . . . ?
N1 C1 C6 C11 178.9(3) . . . . ?
Fe1 C1 C6 C11 -102.6(3) . . . . ?
C11 C6 C7 C8 2.6(5) . . . . ?
C1 C6 C7 C8 -178.3(3) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C7 C8 C9 C12 179.3(4) . . . . ?
C8 C9 C10 C11 2.3(6) . . . . ?
C12 C9 C10 C11 -178.1(4) . . . . ?
C9 C10 C11 C6 -1.0(5) . . . . ?
C7 C6 C11 C10 -1.4(5) . . . . ?
C1 C6 C11 C10 179.5(3) . . . . ?
C2 N2 C21 Si1 -48.0(3) . . . . ?
C22 N2 C21 Si1 137.7(2) . . . . ?
N1 Si1 C21 N2 40.4(2) . . . . ?
C13 Si1 C21 N2 156.1(2) . . . . ?
C17 Si1 C21 N2 -80.1(2) . . . . ?
C2 N2 C22 C24 -0.6(3) . . . . ?
C21 N2 C22 C24 174.3(2) . . . . ?
C2 N2 C22 C23 178.9(2) . . . . ?
C21 N2 C22 C23 -6.2(4) . . . . ?
N2 C22 C24 N3 0.7(3) . . . . ?
C23 C22 C24 N3 -178.8(3) . . . . ?
N2 C22 C24 C25 178.9(3) . . . . ?
C23 C22 C24 C25 -0.5(5) . . . . ?
C2 N3 C24 C22 -0.5(3) . . . . ?
C26 N3 C24 C22 -175.2(2) . . . . ?
C2 N3 C24 C25 -178.9(2) . . . . ?
C26 N3 C24 C25 6.3(4) . . . . ?
C2 N3 C26 C27 98.5(3) . . . . ?
C24 N3 C26 C27 -87.6(3) . . . . ?
C2 N3 C26 C31 -84.6(3) . . . . ?
C24 N3 C26 C31 89.4(3) . . . . ?
C31 C26 C27 C28 2.4(4) . . . . ?
N3 C26 C27 C28 179.2(2) . . . . ?
C31 C26 C27 C32 -178.1(3) . . . . ?
N3 C26 C27 C32 -1.3(4) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C32 C27 C28 C29 -179.9(3) . . . . ?
C27 C28 C29 C30 -1.6(5) . . . . ?
C28 C29 C30 C31 1.5(5) . . . . ?
C29 C30 C31 C26 0.4(5) . . . . ?
C29 C30 C31 C35 -179.5(3) . . . . ?
C27 C26 C31 C30 -2.5(4) . . . . ?
N3 C26 C31 C30 -179.2(3) . . . . ?
C27 C26 C31 C35 177.5(3) . . . . ?
N3 C26 C31 C35 0.7(4) . . . . ?
C26 C27 C32 C33 118.7(3) . . . . ?
C28 C27 C32 C33 -61.8(4) . . . . ?
C26 C27 C32 C34 -118.9(3) . . . . ?
C28 C27 C32 C34 60.6(4) . . . . ?
C30 C31 C35 C37 72.5(4) . . . . ?
C26 C31 C35 C37 -107.4(3) . . . . ?
C30 C31 C35 C36 -50.7(4) . . . . ?
C26 C31 C35 C36 129.4(3) . . . . ?
C41 O4 C38 C39 37.8(6) . . . . ?
O4 C38 C39 C40 -24.3(6) . . . . ?
C38 C39 C40 C41 1.1(6) . . . . ?
C39 C40 C41 O4 20.8(7) . . . . ?
C38 O4 C41 C40 -36.3(7) . . . . ?
