#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:57:14 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128844.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_7128844
loop_
_publ_author_name
'Weyer, Nadine'
'Heinz, Myron'
'Bruhn, Clemens'
'Holthausen, Max C.'
'Siemeling, Ulrich'
_publ_section_title
;
 Reactivity of an N-heterocyclic silylene with a 1,1'-ferrocenediyl
 backbone towards carbonyl compounds, including carbon suboxide.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9378
_journal_page_last               9381
_journal_paper_doi               10.1039/d1cc03947d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C48 H52 Fe N2 O Si'
_chemical_formula_sum            'C48 H52 Fe N2 O Si'
_chemical_formula_weight         756.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-26 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.840(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9638(5)
_cell_length_b                   17.1476(5)
_cell_length_c                   12.4864(6)
_cell_measurement_reflns_used    24628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.85
_cell_measurement_theta_min      2.11
_cell_volume                     1993.80(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
 409 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14675
_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         27.500
_diffrn_reflns_theta_min         2.111
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9357
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       plate
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0450
_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)+(0.0556P)²+1.8752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4065
_reflns_number_total             4729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03947d2.cif
_cod_data_source_block           sv0652
_cod_depositor_comments
'Adding full bibliography for 7128840--7128846.cif.'
_cod_database_code               7128844
_shelx_shelxl_version_number     2014/7
_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_max   0.974
_shelx_estimated_absorpt_t_min   0.900
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C26(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5)
 C30(0.5) H30(0.5) C31(0.5) H31(0.5)
3.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
3.c Fitted hexagon refined as free rotating group:
 C26(C27,C28,C29,C30,C31)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
C1 C 0.7101(2) 0.65906(10) 0.95798(16) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.8603(2) 0.65602(11) 0.97692(18) 0.0221(4) Uani 1 1 d . . . . .
H2 H 0.9019 0.6564 0.9192 0.026 Uiso 1 1 calc R . . . .
C3 C 0.9365(2) 0.65228(11) 1.09689(19) 0.0275(5) Uani 1 1 d . . . . .
H3 H 1.0379 0.6503 1.1334 0.033 Uiso 1 1 calc R . . . .
C4 C 0.8352(2) 0.65199(12) 1.15265(18) 0.0268(5) Uani 1 1 d . . . . .
H4 H 0.8572 0.6500 1.2331 0.032 Uiso 1 1 calc R . . . .
C5 C 0.6951(2) 0.65519(11) 1.06789(17) 0.0222(4) Uani 1 1 d . . . . .
H5 H 0.6073 0.6548 1.0816 0.027 Uiso 1 1 calc R . . . .
C6 C 0.5205(2) 0.59472(10) 0.79995(15) 0.0160(4) Uani 1 1 d . . . . .
C7 C 0.5793(2) 0.54467(11) 0.73897(16) 0.0190(4) Uani 1 1 d . . . . .
C8 C 0.5058(2) 0.47580(12) 0.69357(17) 0.0254(4) Uani 1 1 d . . . . .
H8 H 0.5454 0.4406 0.6540 0.031 Uiso 1 1 calc R . . . .
C9 C 0.3763(3) 0.45811(12) 0.70538(18) 0.0279(5) Uani 1 1 d . . . . .
H9 H 0.3264 0.4118 0.6724 0.033 Uiso 1 1 calc R . . . .
C10 C 0.3199(2) 0.50777(12) 0.76494(17) 0.0240(4) Uani 1 1 d . . . . .
H10 H 0.2307 0.4953 0.7722 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3908(2) 0.57618(11) 0.81498(16) 0.0183(4) Uani 1 1 d . . . . .
C12 C 0.7197(2) 0.56082(11) 0.72090(17) 0.0210(4) Uani 1 1 d . . . . .
H12 H 0.7547 0.6135 0.7533 0.025 Uiso 1 1 calc R . . . .
C13 C 0.6985(3) 0.56164(13) 0.59308(19) 0.0318(5) Uani 1 1 d . . . . .
H13A H 0.6663 0.5101 0.5600 0.048 Uiso 1 1 calc GR . . . .
H13B H 0.7896 0.5746 0.5839 0.048 Uiso 1 1 calc GR . . . .
H13C H 0.6260 0.6007 0.5536 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.8331(2) 0.50061(12) 0.7849(2) 0.0310(5) Uani 1 1 d . . . . .
H14A H 0.8513 0.5041 0.8672 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.9223 0.5110 0.7710 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.7985 0.4482 0.7574 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.3260(2) 0.62401(12) 0.88650(18) 0.0229(4) Uani 1 1 d . . . . .
H15 H 0.3860 0.6718 0.9138 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3267(3) 0.57717(13) 0.9915(2) 0.0317(5) Uani 1 1 d . . . . .
H16A H 0.2629 0.5320 0.9663 0.048 Uiso 1 1 calc GR . . . .
H16B H 0.2931 0.6104 1.0408 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.4245 0.5592 1.0345 0.048 Uiso 1 1 calc GR . . . .
C17 C 0.1723(3) 0.64936(16) 0.8160(3) 0.0429(6) Uani 1 1 d . . . . .
H17A H 0.1727 0.6802 0.7501 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.1339 0.6810 0.8640 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.1119 0.6031 0.7890 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.4621(3) 0.7500 0.6224(3) 0.0232(6) Uani 1 2 d S T P . .
C19 C 0.3619(3) 0.7500 0.5167(3) 0.0288(7) Uani 1 2 d S T P . .
C20 C 0.3901(3) 0.7500 0.4077(2) 0.0234(6) Uani 1 2 d S T P . .
C21 C 0.2748(3) 0.7500 0.3023(3) 0.0256(6) Uani 1 2 d S T P . .
H21 H 0.1793 0.7500 0.3020 0.031 Uiso 1 2 calc RS T P . .
C22 C 0.2972(3) 0.7500 0.1988(3) 0.0278(6) Uani 1 2 d S T P . .
H22 H 0.2173 0.7500 0.1288 0.033 Uiso 1 2 calc RS T P . .
C23 C 0.4350(3) 0.7500 0.1971(3) 0.0288(7) Uani 1 2 d S T P . .
H23 H 0.4504 0.7500 0.1262 0.035 Uiso 1 2 calc RS T P . .
C24 C 0.5506(3) 0.7500 0.2996(3) 0.0276(6) Uani 1 2 d S T P . .
H24 H 0.6455 0.7500 0.2986 0.033 Uiso 1 2 calc RS T P . .
C25 C 0.5301(3) 0.7500 0.4038(3) 0.0258(6) Uani 1 2 d S T P . .
H25 H 0.6109 0.7500 0.4731 0.031 Uiso 1 2 calc RS T P . .
C26 C 0.2089(3) 0.72850(15) 0.5092(2) 0.0220(9) Uani 0.5 1 d . . . . .
C27 C 0.1537(3) 0.65323(13) 0.4971(3) 0.0344(10) Uani 0.5 1 d G . . . .
H27 H 0.2123 0.6102 0.4940 0.041 Uiso 0.5 1 calc R . . . .
C28 C 0.0127(3) 0.64090(18) 0.4896(3) 0.0385(11) Uani 0.5 1 d G . . . .
H28 H -0.0250 0.5895 0.4813 0.046 Uiso 0.5 1 calc R . . . .
C29 C -0.0731(3) 0.7038(2) 0.4941(3) 0.0408(15) Uani 0.5 1 d G . . . .
H29 H -0.1694 0.6954 0.4889 0.049 Uiso 0.5 1 calc R . . . .
C30 C -0.0178(4) 0.7791(2) 0.5061(3) 0.0507(18) Uani 0.5 1 d G . . . .
H30 H -0.0764 0.8221 0.5092 0.061 Uiso 0.5 1 calc R . . . .
C31 C 0.1231(4) 0.79144(13) 0.5137(3) 0.0400(12) Uani 0.5 1 d G . . . .
H31 H 0.1609 0.8429 0.5219 0.048 Uiso 0.5 1 calc R . . . .
Fe1 Fe 0.81081(4) 0.7500 1.05428(3) 0.01454(11) Uani 1 2 d S T P . .
N1 N 0.59545(16) 0.66640(8) 0.84982(13) 0.0146(3) Uani 1 1 d . . . . .
Si1 Si 0.56480(8) 0.7500 0.77185(6) 0.01628(17) Uani 1 2 d S T P . .
O1 O 0.6174(2) 0.7500 0.65542(17) 0.0228(4) Uani 1 2 d S T P . .
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'
Fe Fe 0.3463 0.8444 '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'
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
C2 C1 C5 107.39(17) . . ?
C2 C1 Fe1 70.02(10) . . ?
C5 C1 Fe1 70.28(10) . . ?
N1 C1 C2 126.58(18) . . ?
N1 C1 C5 126.01(17) . . ?
N1 C1 Fe1 123.95(12) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 Fe1 68.43(10) . . ?
C3 C2 C1 108.12(19) . . ?
C3 C2 H2 125.9 . . ?
C3 C2 Fe1 70.28(11) . . ?
Fe1 C2 H2 126.9 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 Fe1 68.93(11) . . ?
C4 C3 C2 108.20(18) . . ?
C4 C3 H3 125.9 . . ?
C4 C3 Fe1 69.72(12) . . ?
Fe1 C3 H3 127.0 . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.46(18) . . ?
C3 C4 Fe1 69.80(11) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 Fe1 69.24(11) . . ?
Fe1 C4 H4 126.8 . . ?
C1 C5 H5 126.1 . . ?
C1 C5 Fe1 68.18(10) . . ?
C4 C5 C1 107.81(18) . . ?
C4 C5 H5 126.1 . . ?
C4 C5 Fe1 69.98(11) . . ?
Fe1 C5 H5 127.3 . . ?
C7 C6 C11 120.92(17) . . ?
C7 C6 N1 119.80(17) . . ?
C11 C6 N1 119.28(16) . . ?
C6 C7 C12 123.52(17) . . ?
C8 C7 C6 118.42(19) . . ?
C8 C7 C12 118.06(18) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.85(18) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 124.07(16) . . ?
C10 C11 C6 118.19(18) . . ?
C10 C11 C15 117.69(18) . . ?
C7 C12 H12 108.2 . . ?
C7 C12 C13 111.27(18) . . ?
C7 C12 C14 110.35(16) . . ?
C13 C12 H12 108.2 . . ?
C14 C12 H12 108.2 . . ?
C14 C12 C13 110.63(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.5 . . ?
C11 C15 C16 110.29(17) . . ?
C11 C15 C17 111.30(19) . . ?
C16 C15 H15 108.5 . . ?
C17 C15 H15 108.5 . . ?
C17 C15 C16 109.77(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Si1 168.5(3) . . ?
C19 C18 O1 128.5(3) . . ?
O1 C18 Si1 62.97(14) . . ?
C18 C19 C20 125.8(3) . . ?
C18 C19 C26 115.7(3) . 4_575 ?
C18 C19 C26 115.7(3) . . ?
C20 C19 C26 116.8(2) . 4_575 ?
C20 C19 C26 116.8(2) . . ?
C26 C19 C26 27.7(2) . 4_575 ?
C21 C20 C19 120.0(3) . . ?
C21 C20 C25 117.1(3) . . ?
C25 C20 C19 122.9(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C26 C19 76.14(10) 4_575 . ?
C26 C26 C27 158.20(10) 4_575 . ?
C26 C26 C31 111.3(3) 4_575 4_575 ?
C26 C26 C31 39.07(10) 4_575 . ?
C27 C26 C19 125.05(18) . . ?
C27 C26 C31 120.0 . . ?
C31 C26 C19 114.94(18) . . ?
C31 C26 C19 170.1(3) 4_575 . ?
C31 C26 C27 48.4(2) 4_575 . ?
C31 C26 C31 72.2(3) 4_575 . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C1 Fe1 C1 102.00(10) . 4_575 ?
C1 Fe1 C2 41.55(8) 4_575 4_575 ?
C1 Fe1 C2 119.13(8) 4_575 . ?
C1 Fe1 C2 41.55(8) . . ?
C1 Fe1 C2 119.13(8) . 4_575 ?
C1 Fe1 C3 69.43(8) 4_575 4_575 ?
C1 Fe1 C3 157.21(9) . 4_575 ?
C1 Fe1 C3 69.43(8) . . ?
C1 Fe1 C3 157.21(9) 4_575 . ?
C1 Fe1 C4 157.83(9) . 4_575 ?
C1 Fe1 C4 69.41(8) 4_575 4_575 ?
C1 Fe1 C4 157.83(9) 4_575 . ?
C1 Fe1 C4 69.41(8) . . ?
C1 Fe1 C5 41.55(8) 4_575 4_575 ?
C1 Fe1 C5 119.57(8) . 4_575 ?
C1 Fe1 C5 41.55(8) . . ?
C1 Fe1 C5 119.57(8) 4_575 . ?
C2 Fe1 C2 105.25(12) 4_575 . ?
C2 Fe1 C3 123.01(9) 4_575 . ?
C2 Fe1 C3 40.79(8) . . ?
C2 Fe1 C3 40.79(8) 4_575 4_575 ?
C2 Fe1 C3 123.02(9) . 4_575 ?
C2 Fe1 C4 160.45(9) . 4_575 ?
C2 Fe1 C4 68.64(9) 4_575 4_575 ?
C2 Fe1 C4 160.45(9) 4_575 . ?
C2 Fe1 C4 68.64(9) . . ?
C2 Fe1 C5 156.32(8) 4_575 . ?
C2 Fe1 C5 156.31(8) . 4_575 ?
C2 Fe1 C5 69.25(9) 4_575 4_575 ?
C2 Fe1 C5 69.25(9) . . ?
C3 Fe1 C3 110.01(12) 4_575 . ?
C4 Fe1 C3 40.48(10) . . ?
C4 Fe1 C3 40.48(10) 4_575 4_575 ?
C4 Fe1 C3 125.89(8) 4_575 . ?
C4 Fe1 C3 125.88(8) . 4_575 ?
C4 Fe1 C4 110.58(12) 4_575 . ?
C5 Fe1 C3 160.96(9) 4_575 . ?
C5 Fe1 C3 160.96(9) . 4_575 ?
C5 Fe1 C3 68.66(9) . . ?
C5 Fe1 C3 68.66(9) 4_575 4_575 ?
C5 Fe1 C4 40.78(8) . . ?
C5 Fe1 C4 123.81(9) . 4_575 ?
C5 Fe1 C4 40.78(8) 4_575 4_575 ?
C5 Fe1 C4 123.81(9) 4_575 . ?
C5 Fe1 C5 106.08(13) . 4_575 ?
C1 N1 C6 116.39(14) . . ?
C1 N1 Si1 122.40(12) . . ?
C6 N1 Si1 120.43(12) . . ?
N1 Si1 C18 121.32(6) 4_575 . ?
N1 Si1 C18 121.32(6) . . ?
N1 Si1 N1 115.14(11) . 4_575 ?
N1 Si1 O1 116.10(6) 4_575 . ?
N1 Si1 O1 116.10(6) . . ?
O1 Si1 C18 49.13(12) . . ?
C18 O1 Si1 67.90(15) . . ?
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
C1 C2 1.431(3) . ?
C1 C5 1.434(3) . ?
C1 Fe1 2.0066(17) . ?
C1 N1 1.431(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(3) . ?
C2 Fe1 2.0278(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(3) . ?
C3 Fe1 2.046(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.421(3) . ?
C4 Fe1 2.044(2) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.0347(19) . ?
C6 C7 1.406(3) . ?
C6 C11 1.407(3) . ?
C6 N1 1.458(2) . ?
C7 C8 1.399(3) . ?
C7 C12 1.520(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C11 C15 1.515(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.534(3) . ?
C12 C14 1.529(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.536(3) . ?
C15 C17 1.533(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.342(4) . ?
C18 Si1 1.781(3) . ?
C18 O1 1.453(4) . ?
C19 C20 1.484(4) . ?
C19 C26 1.539(4) 4_575 ?
C19 C26 1.539(4) . ?
C20 C21 1.406(4) . ?
C20 C25 1.413(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C26 0.737(5) 4_575 ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C26 C31 0.9404(16) 4_575 ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
Fe1 C1 2.0066(17) 4_575 ?
Fe1 C2 2.0278(19) 4_575 ?
Fe1 C3 2.046(2) 4_575 ?
Fe1 C4 2.044(2) 4_575 ?
Fe1 C5 2.0347(19) 4_575 ?
N1 Si1 1.6984(15) . ?
Si1 N1 1.6984(15) 4_575 ?
Si1 O1 1.712(2) . ?
