# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex-1
_database_code_depnum_ccdc_archive 'CCDC 2303857'
loop_
_audit_author_name
_audit_author_address
'Takashi Komuro'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H44 Fe N2 O3 Si'
_chemical_formula_sum            'C29 H44 Fe N2 O3 Si'
_chemical_formula_weight         552.60

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5500(4)
_cell_length_b                   11.3730(6)
_cell_length_c                   16.0634(6)
_cell_angle_alpha                105.0205(18)
_cell_angle_beta                 96.1600(10)
_cell_angle_gamma                99.7320(10)
_cell_volume                     1468.06(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19658
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      27.4

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.585
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.889679
_exptl_absorpt_correction_T_max  0.976550
_exptl_absorpt_process_details   
;
HIGASHI, T. (1999). Shape - Program to obtain Crystal Shape using CCD camera.
Rigaku Corporation, Tokyo, Japan.
HIGASHI, T. (1999). Numabs - Numerical Absorption Correction, 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            22916
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.329
_diffrn_reflns_theta_max         27.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998

_reflns_number_total             6676
_reflns_number_gt                5040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_computing_structure_solution    'DIRDIF-2008 (PATTY)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
'Mercury 4.0 (Macrae et al., 2020)', 'ORTEP-3', 
'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;
_computing_publication_material  
;
'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+1.3431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6676
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.080

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 0.04212(5) 0.44967(4) 0.24665(3) 0.01532(12) Uani 1 1 d . . . . .
H1 H -0.067(5) 0.434(4) 0.307(3) 0.048(12) Uiso 1 1 d . . . . .
Si1 Si -0.19200(10) 0.33575(8) 0.14835(6) 0.01784(19) Uani 1 1 d . . . . .
O1 O 0.2903(3) 0.5726(2) 0.40091(16) 0.0316(6) Uani 1 1 d . . . . .
O2 O 0.2392(3) 0.4896(2) 0.11398(16) 0.0352(6) Uani 1 1 d . . . . .
O3 O 0.0872(3) 0.2089(2) 0.26447(18) 0.0382(6) Uani 1 1 d . . . . .
N1 N -0.1660(3) 0.5802(2) 0.16019(16) 0.0158(5) Uani 1 1 d . . . . .
N2 N -0.0405(3) 0.7095(2) 0.28029(16) 0.0160(5) Uani 1 1 d . . . . .
C1 C -0.0595(3) 0.5896(3) 0.23176(18) 0.0153(6) Uani 1 1 d . . . . .
C2 C 0.1905(4) 0.5327(3) 0.3415(2) 0.0205(7) Uani 1 1 d . . . . .
C3 C 0.1612(4) 0.4709(3) 0.1646(2) 0.0234(7) Uani 1 1 d . . . . .
C4 C 0.0709(4) 0.3035(3) 0.2552(2) 0.0223(7) Uani 1 1 d . . . . .
C5 C -0.3782(4) 0.3014(3) 0.2034(2) 0.0225(7) Uani 1 1 d . . . . .
C6 C -0.4192(4) 0.4249(3) 0.2523(2) 0.0288(8) Uani 1 1 d . . . . .
H2 H -0.446777 0.470409 0.210601 0.043 Uiso 1 1 calc R U . . .
H3 H -0.326080 0.475130 0.295302 0.043 Uiso 1 1 calc R U . . .
H4 H -0.510768 0.407787 0.282286 0.043 Uiso 1 1 calc R U . . .
C7 C -0.3452(4) 0.2298(3) 0.2709(2) 0.0326(8) Uani 1 1 d . . . . .
H5 H -0.440031 0.216112 0.299127 0.049 Uiso 1 1 calc R U . . .
H6 H -0.252937 0.278375 0.315055 0.049 Uiso 1 1 calc R U . . .
H7 H -0.321649 0.149360 0.241250 0.049 Uiso 1 1 calc R U . . .
C8 C -0.5300(4) 0.2269(3) 0.1386(2) 0.0332(8) Uani 1 1 d . . . . .
H8 H -0.621777 0.219900 0.169983 0.050 Uiso 1 1 calc R U . . .
H9 H -0.513511 0.143584 0.110264 0.050 Uiso 1 1 calc R U . . .
H10 H -0.551517 0.269734 0.094251 0.050 Uiso 1 1 calc R U . . .
C9 C -0.1790(4) 0.1944(3) 0.0533(2) 0.0249(7) Uani 1 1 d . . . . .
C10 C -0.3078(4) 0.1778(3) -0.0262(2) 0.0339(8) Uani 1 1 d . . . . .
H11 H -0.292243 0.253310 -0.045588 0.051 Uiso 1 1 calc R U . . .
H12 H -0.414907 0.162927 -0.009709 0.051 Uiso 1 1 calc R U . . .
H13 H -0.298001 0.106777 -0.073748 0.051 Uiso 1 1 calc R U . . .
C11 C -0.2004(5) 0.0714(3) 0.0779(2) 0.0354(9) Uani 1 1 d . . . . .
H14 H -0.305323 0.054709 0.096561 0.053 Uiso 1 1 calc R U . . .
H15 H -0.115149 0.077452 0.125634 0.053 Uiso 1 1 calc R U . . .
H16 H -0.194456 0.003482 0.027059 0.053 Uiso 1 1 calc R U . . .
C12 C -0.0162(4) 0.2155(3) 0.0221(2) 0.0340(8) Uani 1 1 d . . . . .
H17 H -0.014927 0.147139 -0.029411 0.051 Uiso 1 1 calc R U . . .
H18 H 0.069570 0.218528 0.068750 0.051 Uiso 1 1 calc R U . . .
H19 H 0.001000 0.294328 0.006973 0.051 Uiso 1 1 calc R U . . .
C13 C -0.2287(4) 0.4615(3) 0.09350(19) 0.0205(7) Uani 1 1 d . . . . .
H20 H -0.171644 0.456147 0.042583 0.025 Uiso 1 1 calc R U . . .
H21 H -0.344902 0.452155 0.073495 0.025 Uiso 1 1 calc R U . . .
C14 C -0.2120(3) 0.6926(3) 0.16306(19) 0.0175(6) Uani 1 1 d . . . . .
C15 C -0.1338(3) 0.7746(3) 0.23854(19) 0.0167(6) Uani 1 1 d . . . . .
C16 C -0.3258(4) 0.7074(3) 0.0912(2) 0.0223(7) Uani 1 1 d . . . . .
H22 H -0.433262 0.659733 0.089856 0.033 Uiso 1 1 calc R U . . .
H23 H -0.289214 0.676745 0.035305 0.033 Uiso 1 1 calc R U . . .
H24 H -0.329622 0.795557 0.101220 0.033 Uiso 1 1 calc R U . . .
C17 C -0.1343(4) 0.9088(3) 0.2782(2) 0.0268(7) Uani 1 1 d . . . . .
H25 H -0.029937 0.959508 0.277561 0.040 Uiso 1 1 calc R U . . .
H26 H -0.154190 0.921528 0.338512 0.040 Uiso 1 1 calc R U . . .
H27 H -0.219218 0.933232 0.244402 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0615(3) 0.7653(3) 0.3634(2) 0.0181(6) Uani 1 1 d . . . . .
C19 C 0.2219(4) 0.8219(3) 0.3628(2) 0.0199(6) Uani 1 1 d . . . . .
C20 C 0.3218(4) 0.8705(3) 0.4438(2) 0.0240(7) Uani 1 1 d . . . . .
H28 H 0.430625 0.908528 0.446217 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2660(4) 0.8645(3) 0.5196(2) 0.0269(7) Uani 1 1 d . . . . .
H29 H 0.336953 0.897136 0.573667 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1075(4) 0.8115(3) 0.5184(2) 0.0255(7) Uani 1 1 d . . . . .
H30 H 0.070531 0.808573 0.571697 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0011(4) 0.7622(3) 0.4398(2) 0.0198(6) Uani 1 1 d . . . . .
C24 C 0.2882(4) 0.8303(3) 0.2807(2) 0.0247(7) Uani 1 1 d . . . . .
H31 H 0.203025 0.783834 0.229550 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3301(4) 0.9658(3) 0.2788(2) 0.0338(8) Uani 1 1 d . . . . .
H32 H 0.233167 1.001032 0.280330 0.051 Uiso 1 1 calc R U . . .
H33 H 0.373361 0.969284 0.225157 0.051 Uiso 1 1 calc R U . . .
H34 H 0.410789 1.013781 0.329556 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4355(4) 0.7711(4) 0.2716(3) 0.0391(9) Uani 1 1 d . . . . .
H35 H 0.522997 0.818586 0.319113 0.059 Uiso 1 1 calc R U . . .
H36 H 0.469908 0.771535 0.215407 0.059 Uiso 1 1 calc R U . . .
H37 H 0.408188 0.685171 0.274531 0.059 Uiso 1 1 calc R U . . .
C27 C -0.1727(4) 0.7068(3) 0.4411(2) 0.0246(7) Uani 1 1 d . . . . .
H38 H -0.230444 0.678383 0.379582 0.029 Uiso 1 1 calc R U . . .
C28 C -0.1853(4) 0.5939(3) 0.4765(2) 0.0315(8) Uani 1 1 d . . . . .
H39 H -0.129088 0.619353 0.536818 0.047 Uiso 1 1 calc R U . . .
H40 H -0.136226 0.531175 0.440427 0.047 Uiso 1 1 calc R U . . .
H41 H -0.298726 0.558653 0.475110 0.047 Uiso 1 1 calc R U . . .
C29 C -0.2546(5) 0.8037(4) 0.4937(3) 0.0388(9) Uani 1 1 d . . . . .
H42 H -0.203064 0.830451 0.554872 0.058 Uiso 1 1 calc R U . . .
H43 H -0.368521 0.767321 0.489736 0.058 Uiso 1 1 calc R U . . .
H44 H -0.244960 0.875509 0.470168 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.758(3) . ?
Fe1 C3 1.789(3) . ?
Fe1 C2 1.804(3) . ?
Fe1 C1 1.992(3) . ?
Fe1 Si1 2.3587(9) . ?
Fe1 H1 1.43(4) . ?
Si1 C13 1.915(3) . ?
Si1 C5 1.934(3) . ?
Si1 C9 1.937(3) . ?
O1 C2 1.147(4) . ?
O2 C3 1.144(4) . ?
O3 C4 1.153(4) . ?
N1 C1 1.357(3) . ?
N1 C14 1.391(4) . ?
N1 C13 1.462(4) . ?
N2 C1 1.357(4) . ?
N2 C15 1.406(4) . ?
N2 C18 1.439(4) . ?
C5 C6 1.538(5) . ?
C5 C8 1.539(4) . ?
C5 C7 1.546(4) . ?
C6 H2 0.9800 . ?
C6 H3 0.9800 . ?
C6 H4 0.9800 . ?
C7 H5 0.9800 . ?
C7 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 H8 0.9800 . ?
C8 H9 0.9800 . ?
C8 H10 0.9800 . ?
C9 C12 1.532(5) . ?
C9 C11 1.537(5) . ?
C9 C10 1.544(4) . ?
C10 H11 0.9800 . ?
C10 H12 0.9800 . ?
C10 H13 0.9800 . ?
C11 H14 0.9800 . ?
C11 H15 0.9800 . ?
C11 H16 0.9800 . ?
C12 H17 0.9800 . ?
C12 H18 0.9800 . ?
C12 H19 0.9800 . ?
C13 H20 0.9900 . ?
C13 H21 0.9900 . ?
C14 C15 1.348(4) . ?
C14 C16 1.491(4) . ?
C15 C17 1.494(4) . ?
C16 H22 0.9800 . ?
C16 H23 0.9800 . ?
C16 H24 0.9800 . ?
C17 H25 0.9800 . ?
C17 H26 0.9800 . ?
C17 H27 0.9800 . ?
C18 C23 1.387(4) . ?
C18 C19 1.415(4) . ?
C19 C20 1.398(4) . ?
C19 C24 1.510(4) . ?
C20 C21 1.368(5) . ?
C20 H28 0.9500 . ?
C21 C22 1.383(5) . ?
C21 H29 0.9500 . ?
C22 C23 1.397(4) . ?
C22 H30 0.9500 . ?
C23 C27 1.518(4) . ?
C24 C26 1.529(5) . ?
C24 C25 1.531(5) . ?
C24 H31 1.0000 . ?
C25 H32 0.9800 . ?
C25 H33 0.9800 . ?
C25 H34 0.9800 . ?
C26 H35 0.9800 . ?
C26 H36 0.9800 . ?
C26 H37 0.9800 . ?
C27 C29 1.524(5) . ?
C27 C28 1.527(4) . ?
C27 H38 1.0000 . ?
C28 H39 0.9800 . ?
C28 H40 0.9800 . ?
C28 H41 0.9800 . ?
C29 H42 0.9800 . ?
C29 H43 0.9800 . ?
C29 H44 0.9800 . ?

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 101.24(15) . . ?
C4 Fe1 C2 93.02(14) . . ?
C3 Fe1 C2 98.20(14) . . ?
C4 Fe1 C1 162.68(13) . . ?
C3 Fe1 C1 89.40(13) . . ?
C2 Fe1 C1 98.99(13) . . ?
C4 Fe1 Si1 84.85(10) . . ?
C3 Fe1 Si1 95.71(10) . . ?
C2 Fe1 Si1 166.07(11) . . ?
C1 Fe1 Si1 80.49(8) . . ?
C4 Fe1 H1 81.9(15) . . ?
C3 Fe1 H1 174.3(15) . . ?
C2 Fe1 H1 86.3(15) . . ?
C1 Fe1 H1 86.4(15) . . ?
Si1 Fe1 H1 79.7(15) . . ?
C13 Si1 C5 105.85(14) . . ?
C13 Si1 C9 104.74(14) . . ?
C5 Si1 C9 111.65(15) . . ?
C13 Si1 Fe1 97.99(9) . . ?
C5 Si1 Fe1 114.24(10) . . ?
C9 Si1 Fe1 119.81(10) . . ?
C1 N1 C14 111.6(2) . . ?
C1 N1 C13 121.8(2) . . ?
C14 N1 C13 126.5(2) . . ?
C1 N2 C15 111.1(2) . . ?
C1 N2 C18 125.5(2) . . ?
C15 N2 C18 123.4(2) . . ?
N1 C1 N2 104.3(2) . . ?
N1 C1 Fe1 122.7(2) . . ?
N2 C1 Fe1 132.9(2) . . ?
O1 C2 Fe1 172.1(3) . . ?
O2 C3 Fe1 177.2(3) . . ?
O3 C4 Fe1 176.9(3) . . ?
C6 C5 C8 106.6(3) . . ?
C6 C5 C7 107.6(3) . . ?
C8 C5 C7 108.2(3) . . ?
C6 C5 Si1 109.3(2) . . ?
C8 C5 Si1 113.7(2) . . ?
C7 C5 Si1 111.2(2) . . ?
C5 C6 H2 109.5 . . ?
C5 C6 H3 109.5 . . ?
H2 C6 H3 109.5 . . ?
C5 C6 H4 109.5 . . ?
H2 C6 H4 109.5 . . ?
H3 C6 H4 109.5 . . ?
C5 C7 H5 109.5 . . ?
C5 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
C5 C7 H7 109.5 . . ?
H5 C7 H7 109.5 . . ?
H6 C7 H7 109.5 . . ?
C5 C8 H8 109.5 . . ?
C5 C8 H9 109.5 . . ?
H8 C8 H9 109.5 . . ?
C5 C8 H10 109.5 . . ?
H8 C8 H10 109.5 . . ?
H9 C8 H10 109.5 . . ?
C12 C9 C11 108.0(3) . . ?
C12 C9 C10 106.3(3) . . ?
C11 C9 C10 107.8(3) . . ?
C12 C9 Si1 110.3(2) . . ?
C11 C9 Si1 113.3(2) . . ?
C10 C9 Si1 110.8(2) . . ?
C9 C10 H11 109.5 . . ?
C9 C10 H12 109.5 . . ?
H11 C10 H12 109.5 . . ?
C9 C10 H13 109.5 . . ?
H11 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
C9 C11 H14 109.5 . . ?
C9 C11 H15 109.5 . . ?
H14 C11 H15 109.5 . . ?
C9 C11 H16 109.5 . . ?
H14 C11 H16 109.5 . . ?
H15 C11 H16 109.5 . . ?
C9 C12 H17 109.5 . . ?
C9 C12 H18 109.5 . . ?
H17 C12 H18 109.5 . . ?
C9 C12 H19 109.5 . . ?
H17 C12 H19 109.5 . . ?
H18 C12 H19 109.5 . . ?
N1 C13 Si1 105.70(18) . . ?
N1 C13 H20 110.6 . . ?
Si1 C13 H20 110.6 . . ?
N1 C13 H21 110.6 . . ?
Si1 C13 H21 110.6 . . ?
H20 C13 H21 108.7 . . ?
C15 C14 N1 106.7(2) . . ?
C15 C14 C16 131.2(3) . . ?
N1 C14 C16 122.1(3) . . ?
C14 C15 N2 106.3(2) . . ?
C14 C15 C17 131.8(3) . . ?
N2 C15 C17 121.9(3) . . ?
C14 C16 H22 109.5 . . ?
C14 C16 H23 109.5 . . ?
H22 C16 H23 109.5 . . ?
C14 C16 H24 109.5 . . ?
H22 C16 H24 109.5 . . ?
H23 C16 H24 109.5 . . ?
C15 C17 H25 109.5 . . ?
C15 C17 H26 109.5 . . ?
H25 C17 H26 109.5 . . ?
C15 C17 H27 109.5 . . ?
H25 C17 H27 109.5 . . ?
H26 C17 H27 109.5 . . ?
C23 C18 C19 122.8(3) . . ?
C23 C18 N2 119.9(3) . . ?
C19 C18 N2 117.3(3) . . ?
C20 C19 C18 116.6(3) . . ?
C20 C19 C24 119.8(3) . . ?
C18 C19 C24 123.6(3) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H28 119.3 . . ?
C19 C20 H28 119.3 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H29 119.7 . . ?
C22 C21 H29 119.7 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H30 119.6 . . ?
C23 C22 H30 119.6 . . ?
C18 C23 C22 117.6(3) . . ?
C18 C23 C27 123.1(3) . . ?
C22 C23 C27 119.3(3) . . ?
C19 C24 C26 111.5(3) . . ?
C19 C24 C25 110.7(3) . . ?
C26 C24 C25 110.1(3) . . ?
C19 C24 H31 108.1 . . ?
C26 C24 H31 108.1 . . ?
C25 C24 H31 108.1 . . ?
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 . . ?
C24 C26 H35 109.5 . . ?
C24 C26 H36 109.5 . . ?
H35 C26 H36 109.5 . . ?
C24 C26 H37 109.5 . . ?
H35 C26 H37 109.5 . . ?
H36 C26 H37 109.5 . . ?
C23 C27 C29 111.2(3) . . ?
C23 C27 C28 111.2(3) . . ?
C29 C27 C28 110.6(3) . . ?
C23 C27 H38 107.9 . . ?
C29 C27 H38 107.9 . . ?
C28 C27 H38 107.9 . . ?
C27 C28 H39 109.5 . . ?
C27 C28 H40 109.5 . . ?
H39 C28 H40 109.5 . . ?
C27 C28 H41 109.5 . . ?
H39 C28 H41 109.5 . . ?
H40 C28 H41 109.5 . . ?
C27 C29 H42 109.5 . . ?
C27 C29 H43 109.5 . . ?
H42 C29 H43 109.5 . . ?
C27 C29 H44 109.5 . . ?
H42 C29 H44 109.5 . . ?
H43 C29 H44 109.5 . . ?

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
C14 N1 C1 N2 0.7(3) . . . . ?
C13 N1 C1 N2 -175.4(3) . . . . ?
C14 N1 C1 Fe1 -176.4(2) . . . . ?
C13 N1 C1 Fe1 7.6(4) . . . . ?
C15 N2 C1 N1 -0.6(3) . . . . ?
C18 N2 C1 N1 179.8(3) . . . . ?
C15 N2 C1 Fe1 176.0(2) . . . . ?
C18 N2 C1 Fe1 -3.7(4) . . . . ?
C1 N1 C13 Si1 19.3(3) . . . . ?
C14 N1 C13 Si1 -156.1(2) . . . . ?
C1 N1 C14 C15 -0.5(3) . . . . ?
C13 N1 C14 C15 175.3(3) . . . . ?
C1 N1 C14 C16 178.8(3) . . . . ?
C13 N1 C14 C16 -5.4(5) . . . . ?
N1 C14 C15 N2 0.2(3) . . . . ?
C16 C14 C15 N2 -179.0(3) . . . . ?
N1 C14 C15 C17 -179.7(3) . . . . ?
C16 C14 C15 C17 1.1(6) . . . . ?
C1 N2 C15 C14 0.3(3) . . . . ?
C18 N2 C15 C14 180.0(3) . . . . ?
C1 N2 C15 C17 -179.9(3) . . . . ?
C18 N2 C15 C17 -0.2(4) . . . . ?
C1 N2 C18 C23 -89.8(4) . . . . ?
C15 N2 C18 C23 90.6(3) . . . . ?
C1 N2 C18 C19 90.3(4) . . . . ?
C15 N2 C18 C19 -89.3(4) . . . . ?
C23 C18 C19 C20 3.0(5) . . . . ?
N2 C18 C19 C20 -177.1(3) . . . . ?
C23 C18 C19 C24 -177.7(3) . . . . ?
N2 C18 C19 C24 2.2(4) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C24 C19 C20 C21 -180.0(3) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C19 C18 C23 C22 -3.6(4) . . . . ?
N2 C18 C23 C22 176.5(3) . . . . ?
C19 C18 C23 C27 177.2(3) . . . . ?
N2 C18 C23 C27 -2.8(4) . . . . ?
C21 C22 C23 C18 1.8(5) . . . . ?
C21 C22 C23 C27 -178.9(3) . . . . ?
C20 C19 C24 C26 55.9(4) . . . . ?
C18 C19 C24 C26 -123.3(3) . . . . ?
C20 C19 C24 C25 -67.1(4) . . . . ?
C18 C19 C24 C25 113.7(3) . . . . ?
C18 C23 C27 C29 -120.2(3) . . . . ?
C22 C23 C27 C29 60.6(4) . . . . ?
C18 C23 C27 C28 116.1(3) . . . . ?
C22 C23 C27 C28 -63.2(4) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex-3
_database_code_depnum_ccdc_archive 'CCDC 2303858'
loop_
_audit_author_name
_audit_author_address
'Takashi Komuro'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H44 N2 O3 Ru Si'
_chemical_formula_sum            'C29 H44 N2 O3 Ru Si'
_chemical_formula_weight         597.82

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8100(4)
_cell_length_b                   10.8356(3)
_cell_length_c                   16.6668(8)
_cell_angle_alpha                105.883(2)
_cell_angle_beta                 97.7180(12)
_cell_angle_gamma                97.7921(9)
_cell_volume                     1491.44(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18807
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.938618
_exptl_absorpt_correction_T_max  0.978615
_exptl_absorpt_process_details   
;
HIGASHI, T. (1999). Shape - Program to obtain Crystal Shape using CCD camera.
Rigaku Corporation, Tokyo, Japan.
HIGASHI, T. (1999). Numabs - Numerical Absorption Correction, 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            23658
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             6829
_reflns_number_gt                5532
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_computing_structure_solution    'DIRDIF-2008 (PATTY)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
'ORTEP-3', 'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;
_computing_publication_material  
;
'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+2.0717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6829
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.637
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.107

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
Ru1 Ru 0.06203(4) 0.42198(3) 0.23328(2) 0.01593(9) Uani 1 1 d . . . . .
H1 H -0.056(5) 0.395(4) 0.297(3) 0.040(13) Uiso 1 1 d . . . . .
Si1 Si -0.17895(12) 0.32870(10) 0.12799(7) 0.0188(2) Uani 1 1 d . . . . .
O1 O 0.3234(3) 0.5258(3) 0.39164(19) 0.0352(7) Uani 1 1 d . . . . .
O2 O 0.2640(4) 0.4891(3) 0.10833(19) 0.0339(7) Uani 1 1 d . . . . .
O3 O 0.1121(4) 0.1449(3) 0.2149(2) 0.0472(9) Uani 1 1 d . . . . .
N1 N -0.1448(3) 0.5947(3) 0.16915(19) 0.0180(6) Uani 1 1 d . . . . .
N2 N -0.0181(3) 0.7098(3) 0.29163(19) 0.0173(6) Uani 1 1 d . . . . .
C1 C -0.0392(4) 0.5891(3) 0.2351(2) 0.0169(7) Uani 1 1 d . . . . .
C2 C 0.2250(4) 0.4972(4) 0.3344(3) 0.0227(8) Uani 1 1 d . . . . .
C3 C 0.1880(4) 0.4618(4) 0.1530(3) 0.0223(8) Uani 1 1 d . . . . .
C4 C 0.0958(5) 0.2498(4) 0.2217(3) 0.0258(9) Uani 1 1 d . . . . .
C5 C -0.3605(4) 0.2855(4) 0.1759(3) 0.0259(9) Uani 1 1 d . . . . .
C6 C -0.3910(5) 0.4093(4) 0.2375(3) 0.0341(10) Uani 1 1 d . . . . .
H2 H -0.417192 0.470362 0.206213 0.051 Uiso 1 1 calc R U . . .
H3 H -0.297481 0.450056 0.280658 0.051 Uiso 1 1 calc R U . . .
H4 H -0.477929 0.386687 0.264936 0.051 Uiso 1 1 calc R U . . .
C7 C -0.3344(5) 0.1870(4) 0.2261(3) 0.0372(11) Uani 1 1 d . . . . .
H5 H -0.244143 0.224663 0.271951 0.056 Uiso 1 1 calc R U . . .
H6 H -0.315493 0.106328 0.187973 0.056 Uiso 1 1 calc R U . . .
H7 H -0.427092 0.167706 0.250286 0.056 Uiso 1 1 calc R U . . .
C8 C -0.5092(5) 0.2261(5) 0.1086(3) 0.0371(11) Uani 1 1 d . . . . .
H8 H -0.597792 0.211037 0.136699 0.056 Uiso 1 1 calc R U . . .
H9 H -0.495790 0.143118 0.070695 0.056 Uiso 1 1 calc R U . . .
H10 H -0.528607 0.286471 0.075663 0.056 Uiso 1 1 calc R U . . .
C9 C -0.1754(5) 0.1981(4) 0.0224(3) 0.0243(9) Uani 1 1 d . . . . .
C10 C -0.1930(5) 0.0612(4) 0.0319(3) 0.0322(10) Uani 1 1 d . . . . .
H11 H -0.292723 0.039739 0.049318 0.048 Uiso 1 1 calc R U . . .
H12 H -0.107639 0.057574 0.074975 0.048 Uiso 1 1 calc R U . . .
H13 H -0.189882 -0.001813 -0.022444 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0193(5) 0.2265(4) -0.0066(3) 0.0314(10) Uani 1 1 d . . . . .
H14 H 0.065542 0.218015 0.034859 0.047 Uiso 1 1 calc R U . . .
H15 H -0.003091 0.315422 -0.011210 0.047 Uiso 1 1 calc R U . . .
H16 H -0.021022 0.164202 -0.061998 0.047 Uiso 1 1 calc R U . . .
C12 C -0.3035(5) 0.1990(4) -0.0502(3) 0.0337(10) Uani 1 1 d . . . . .
H17 H -0.292347 0.136409 -0.103095 0.050 Uiso 1 1 calc R U . . .
H18 H -0.293559 0.286603 -0.057038 0.050 Uiso 1 1 calc R U . . .
H19 H -0.406122 0.174594 -0.036678 0.050 Uiso 1 1 calc R U . . .
C13 C -0.2082(5) 0.4816(4) 0.0950(2) 0.0227(8) Uani 1 1 d . . . . .
H20 H -0.153210 0.486160 0.047606 0.027 Uiso 1 1 calc R U . . .
H21 H -0.320392 0.479200 0.076322 0.027 Uiso 1 1 calc R U . . .
C14 C -0.1889(4) 0.7162(3) 0.1843(2) 0.0188(8) Uani 1 1 d . . . . .
C15 C -0.1101(4) 0.7893(4) 0.2620(2) 0.0191(8) Uani 1 1 d . . . . .
C16 C -0.3025(5) 0.7478(4) 0.1213(3) 0.0261(9) Uani 1 1 d . . . . .
H22 H -0.402854 0.689297 0.111190 0.039 Uiso 1 1 calc R U . . .
H23 H -0.263177 0.736305 0.067984 0.039 Uiso 1 1 calc R U . . .
H24 H -0.316202 0.838370 0.143486 0.039 Uiso 1 1 calc R U . . .
C17 C -0.1115(5) 0.9260(4) 0.3119(3) 0.0273(9) Uani 1 1 d . . . . .
H25 H -0.184452 0.963337 0.279764 0.041 Uiso 1 1 calc R U . . .
H26 H -0.006760 0.978071 0.322958 0.041 Uiso 1 1 calc R U . . .
H27 H -0.144300 0.926580 0.365932 0.041 Uiso 1 1 calc R U . . .
C18 C 0.0823(4) 0.7520(4) 0.3741(2) 0.0203(8) Uani 1 1 d . . . . .
C19 C 0.2393(4) 0.8039(4) 0.3794(3) 0.0226(8) Uani 1 1 d . . . . .
C20 C 0.3333(4) 0.8423(4) 0.4597(3) 0.0258(9) Uani 1 1 d . . . . .
H28 H 0.439739 0.879782 0.466083 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2753(5) 0.8271(4) 0.5295(3) 0.0311(10) Uani 1 1 d . . . . .
H29 H 0.342599 0.851063 0.582940 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1193(5) 0.7770(4) 0.5225(3) 0.0268(9) Uani 1 1 d . . . . .
H30 H 0.080199 0.767927 0.571433 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0191(4) 0.7398(4) 0.4444(2) 0.0210(8) Uani 1 1 d . . . . .
C24 C 0.3064(5) 0.8224(4) 0.3040(3) 0.0283(9) Uani 1 1 d . . . . .
H31 H 0.228395 0.772842 0.251834 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3329(6) 0.9646(5) 0.3062(3) 0.0413(12) Uani 1 1 d . . . . .
H32 H 0.233274 0.995390 0.304356 0.062 Uiso 1 1 calc R U . . .
H33 H 0.378435 0.973684 0.257126 0.062 Uiso 1 1 calc R U . . .
H34 H 0.404156 1.016688 0.358506 0.062 Uiso 1 1 calc R U . . .
C26 C 0.4583(6) 0.7690(5) 0.2960(3) 0.0461(13) Uani 1 1 d . . . . .
H35 H 0.540159 0.821408 0.343626 0.069 Uiso 1 1 calc R U . . .
H36 H 0.489903 0.773373 0.242571 0.069 Uiso 1 1 calc R U . . .
H37 H 0.441714 0.678118 0.296890 0.069 Uiso 1 1 calc R U . . .
C27 C -0.1530(4) 0.6901(4) 0.4397(2) 0.0244(9) Uani 1 1 d . . . . .
H38 H -0.207829 0.676505 0.380576 0.029 Uiso 1 1 calc R U . . .
C28 C -0.1771(5) 0.5587(5) 0.4585(3) 0.0377(11) Uani 1 1 d . . . . .
H39 H -0.135206 0.494850 0.417464 0.057 Uiso 1 1 calc R U . . .
H40 H -0.288644 0.527878 0.454080 0.057 Uiso 1 1 calc R U . . .
H41 H -0.122934 0.569269 0.515962 0.057 Uiso 1 1 calc R U . . .
C29 C -0.2259(5) 0.7883(5) 0.4999(3) 0.0409(12) Uani 1 1 d . . . . .
H42 H -0.177041 0.800299 0.558586 0.061 Uiso 1 1 calc R U . . .
H43 H -0.337809 0.755696 0.492337 0.061 Uiso 1 1 calc R U . . .
H44 H -0.209720 0.871957 0.487520 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru1 C4 1.890(4) . ?
Ru1 C3 1.948(4) . ?
Ru1 C2 1.962(4) . ?
Ru1 C1 2.119(4) . ?
Ru1 Si1 2.4607(11) . ?
Ru1 H1 1.64(4) . ?
Si1 C13 1.921(4) . ?
Si1 C5 1.939(4) . ?
Si1 C9 1.941(4) . ?
O1 C2 1.140(5) . ?
O2 C3 1.135(5) . ?
O3 C4 1.142(5) . ?
N1 C1 1.363(5) . ?
N1 C14 1.390(5) . ?
N1 C13 1.463(5) . ?
N2 C1 1.359(5) . ?
N2 C15 1.399(4) . ?
N2 C18 1.449(5) . ?
C5 C6 1.531(6) . ?
C5 C8 1.539(5) . ?
C5 C7 1.548(6) . ?
C6 H2 0.9800 . ?
C6 H3 0.9800 . ?
C6 H4 0.9800 . ?
C7 H5 0.9800 . ?
C7 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 H8 0.9800 . ?
C8 H9 0.9800 . ?
C8 H10 0.9800 . ?
C9 C10 1.524(6) . ?
C9 C11 1.537(6) . ?
C9 C12 1.543(6) . ?
C10 H11 0.9800 . ?
C10 H12 0.9800 . ?
C10 H13 0.9800 . ?
C11 H14 0.9800 . ?
C11 H15 0.9800 . ?
C11 H16 0.9800 . ?
C12 H17 0.9800 . ?
C12 H18 0.9800 . ?
C12 H19 0.9800 . ?
C13 H20 0.9900 . ?
C13 H21 0.9900 . ?
C14 C15 1.355(5) . ?
C14 C16 1.492(5) . ?
C15 C17 1.490(5) . ?
C16 H22 0.9800 . ?
C16 H23 0.9800 . ?
C16 H24 0.9800 . ?
C17 H25 0.9800 . ?
C17 H26 0.9800 . ?
C17 H27 0.9800 . ?
C18 C23 1.394(5) . ?
C18 C19 1.402(5) . ?
C19 C20 1.398(5) . ?
C19 C24 1.509(6) . ?
C20 C21 1.372(6) . ?
C20 H28 0.9500 . ?
C21 C22 1.384(6) . ?
C21 H29 0.9500 . ?
C22 C23 1.395(5) . ?
C22 H30 0.9500 . ?
C23 C27 1.522(5) . ?
C24 C25 1.516(6) . ?
C24 C26 1.536(6) . ?
C24 H31 1.0000 . ?
C25 H32 0.9800 . ?
C25 H33 0.9800 . ?
C25 H34 0.9800 . ?
C26 H35 0.9800 . ?
C26 H36 0.9800 . ?
C26 H37 0.9800 . ?
C27 C29 1.525(6) . ?
C27 C28 1.533(6) . ?
C27 H38 1.0000 . ?
C28 H39 0.9800 . ?
C28 H40 0.9800 . ?
C28 H41 0.9800 . ?
C29 H42 0.9800 . ?
C29 H43 0.9800 . ?
C29 H44 0.9800 . ?

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 Ru1 C3 98.31(17) . . ?
C4 Ru1 C2 93.32(17) . . ?
C3 Ru1 C2 96.20(16) . . ?
C4 Ru1 C1 164.51(15) . . ?
C3 Ru1 C1 89.63(15) . . ?
C2 Ru1 C1 99.05(15) . . ?
C4 Ru1 Si1 87.99(13) . . ?
C3 Ru1 Si1 95.38(12) . . ?
C2 Ru1 Si1 168.02(12) . . ?
C1 Ru1 Si1 78.00(10) . . ?
C4 Ru1 H1 85.4(15) . . ?
C3 Ru1 H1 174.8(15) . . ?
C2 Ru1 H1 87.1(15) . . ?
C1 Ru1 H1 85.9(15) . . ?
Si1 Ru1 H1 81.1(15) . . ?
C13 Si1 C5 105.29(18) . . ?
C13 Si1 C9 104.22(17) . . ?
C5 Si1 C9 111.78(17) . . ?
C13 Si1 Ru1 98.58(12) . . ?
C5 Si1 Ru1 114.25(13) . . ?
C9 Si1 Ru1 120.02(12) . . ?
C1 N1 C14 111.7(3) . . ?
C1 N1 C13 122.4(3) . . ?
C14 N1 C13 125.8(3) . . ?
C1 N2 C15 111.7(3) . . ?
C1 N2 C18 125.1(3) . . ?
C15 N2 C18 123.2(3) . . ?
N2 C1 N1 103.8(3) . . ?
N2 C1 Ru1 133.4(3) . . ?
N1 C1 Ru1 122.7(3) . . ?
O1 C2 Ru1 171.6(3) . . ?
O2 C3 Ru1 177.5(4) . . ?
O3 C4 Ru1 178.2(4) . . ?
C6 C5 C8 107.6(3) . . ?
C6 C5 C7 107.8(4) . . ?
C8 C5 C7 107.6(3) . . ?
C6 C5 Si1 109.3(3) . . ?
C8 C5 Si1 113.2(3) . . ?
C7 C5 Si1 111.1(3) . . ?
C5 C6 H2 109.5 . . ?
C5 C6 H3 109.5 . . ?
H2 C6 H3 109.5 . . ?
C5 C6 H4 109.5 . . ?
H2 C6 H4 109.5 . . ?
H3 C6 H4 109.5 . . ?
C5 C7 H5 109.5 . . ?
C5 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
C5 C7 H7 109.5 . . ?
H5 C7 H7 109.5 . . ?
H6 C7 H7 109.5 . . ?
C5 C8 H8 109.5 . . ?
C5 C8 H9 109.5 . . ?
H8 C8 H9 109.5 . . ?
C5 C8 H10 109.5 . . ?
H8 C8 H10 109.5 . . ?
H9 C8 H10 109.5 . . ?
C10 C9 C11 107.7(3) . . ?
C10 C9 C12 108.6(3) . . ?
C11 C9 C12 106.3(4) . . ?
C10 C9 Si1 111.8(3) . . ?
C11 C9 Si1 109.8(3) . . ?
C12 C9 Si1 112.3(3) . . ?
C9 C10 H11 109.5 . . ?
C9 C10 H12 109.5 . . ?
H11 C10 H12 109.5 . . ?
C9 C10 H13 109.5 . . ?
H11 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
C9 C11 H14 109.5 . . ?
C9 C11 H15 109.5 . . ?
H14 C11 H15 109.5 . . ?
C9 C11 H16 109.5 . . ?
H14 C11 H16 109.5 . . ?
H15 C11 H16 109.5 . . ?
C9 C12 H17 109.5 . . ?
C9 C12 H18 109.5 . . ?
H17 C12 H18 109.5 . . ?
C9 C12 H19 109.5 . . ?
H17 C12 H19 109.5 . . ?
H18 C12 H19 109.5 . . ?
N1 C13 Si1 107.3(2) . . ?
N1 C13 H20 110.3 . . ?
Si1 C13 H20 110.3 . . ?
N1 C13 H21 110.3 . . ?
Si1 C13 H21 110.3 . . ?
H20 C13 H21 108.5 . . ?
C15 C14 N1 106.7(3) . . ?
C15 C14 C16 131.2(3) . . ?
N1 C14 C16 122.2(3) . . ?
C14 C15 N2 106.1(3) . . ?
C14 C15 C17 130.9(3) . . ?
N2 C15 C17 122.9(3) . . ?
C14 C16 H22 109.5 . . ?
C14 C16 H23 109.5 . . ?
H22 C16 H23 109.5 . . ?
C14 C16 H24 109.5 . . ?
H22 C16 H24 109.5 . . ?
H23 C16 H24 109.5 . . ?
C15 C17 H25 109.5 . . ?
C15 C17 H26 109.5 . . ?
H25 C17 H26 109.5 . . ?
C15 C17 H27 109.5 . . ?
H25 C17 H27 109.5 . . ?
H26 C17 H27 109.5 . . ?
C23 C18 C19 122.9(4) . . ?
C23 C18 N2 118.9(3) . . ?
C19 C18 N2 118.2(3) . . ?
C20 C19 C18 116.8(4) . . ?
C20 C19 C24 120.2(4) . . ?
C18 C19 C24 123.0(4) . . ?
C21 C20 C19 121.5(4) . . ?
C21 C20 H28 119.2 . . ?
C19 C20 H28 119.2 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H29 119.8 . . ?
C22 C21 H29 119.8 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H30 119.7 . . ?
C23 C22 H30 119.7 . . ?
C18 C23 C22 117.7(4) . . ?
C18 C23 C27 123.1(3) . . ?
C22 C23 C27 119.2(3) . . ?
C19 C24 C25 111.4(3) . . ?
C19 C24 C26 112.7(4) . . ?
C25 C24 C26 109.7(4) . . ?
C19 C24 H31 107.6 . . ?
C25 C24 H31 107.6 . . ?
C26 C24 H31 107.6 . . ?
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 . . ?
C24 C26 H35 109.5 . . ?
C24 C26 H36 109.5 . . ?
H35 C26 H36 109.5 . . ?
C24 C26 H37 109.5 . . ?
H35 C26 H37 109.5 . . ?
H36 C26 H37 109.5 . . ?
C23 C27 C29 111.8(3) . . ?
C23 C27 C28 110.9(3) . . ?
C29 C27 C28 110.1(4) . . ?
C23 C27 H38 108.0 . . ?
C29 C27 H38 108.0 . . ?
C28 C27 H38 108.0 . . ?
C27 C28 H39 109.5 . . ?
C27 C28 H40 109.5 . . ?
H39 C28 H40 109.5 . . ?
C27 C28 H41 109.5 . . ?
H39 C28 H41 109.5 . . ?
H40 C28 H41 109.5 . . ?
C27 C29 H42 109.5 . . ?
C27 C29 H43 109.5 . . ?
H42 C29 H43 109.5 . . ?
C27 C29 H44 109.5 . . ?
H42 C29 H44 109.5 . . ?
H43 C29 H44 109.5 . . ?

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
C15 N2 C1 N1 0.6(4) . . . . ?
C18 N2 C1 N1 178.5(3) . . . . ?
C15 N2 C1 Ru1 177.7(3) . . . . ?
C18 N2 C1 Ru1 -4.5(6) . . . . ?
C14 N1 C1 N2 -0.1(4) . . . . ?
C13 N1 C1 N2 -176.6(3) . . . . ?
C14 N1 C1 Ru1 -177.6(2) . . . . ?
C13 N1 C1 Ru1 6.0(5) . . . . ?
C1 N1 C13 Si1 20.7(4) . . . . ?
C14 N1 C13 Si1 -155.2(3) . . . . ?
C1 N1 C14 C15 -0.4(4) . . . . ?
C13 N1 C14 C15 175.9(3) . . . . ?
C1 N1 C14 C16 179.4(3) . . . . ?
C13 N1 C14 C16 -4.3(6) . . . . ?
N1 C14 C15 N2 0.8(4) . . . . ?
C16 C14 C15 N2 -179.1(4) . . . . ?
N1 C14 C15 C17 -179.2(4) . . . . ?
C16 C14 C15 C17 0.9(7) . . . . ?
C1 N2 C15 C14 -0.9(4) . . . . ?
C18 N2 C15 C14 -178.8(3) . . . . ?
C1 N2 C15 C17 179.1(3) . . . . ?
C18 N2 C15 C17 1.1(6) . . . . ?
C1 N2 C18 C23 -92.5(4) . . . . ?
C15 N2 C18 C23 85.1(4) . . . . ?
C1 N2 C18 C19 87.7(4) . . . . ?
C15 N2 C18 C19 -94.6(4) . . . . ?
C23 C18 C19 C20 0.9(6) . . . . ?
N2 C18 C19 C20 -179.3(3) . . . . ?
C23 C18 C19 C24 -177.3(4) . . . . ?
N2 C18 C19 C24 2.4(5) . . . . ?
C18 C19 C20 C21 1.5(6) . . . . ?
C24 C19 C20 C21 179.7(4) . . . . ?
C19 C20 C21 C22 -2.3(6) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C19 C18 C23 C22 -2.4(6) . . . . ?
N2 C18 C23 C22 177.9(3) . . . . ?
C19 C18 C23 C27 176.7(4) . . . . ?
N2 C18 C23 C27 -3.0(5) . . . . ?
C21 C22 C23 C18 1.5(6) . . . . ?
C21 C22 C23 C27 -177.6(4) . . . . ?
C20 C19 C24 C25 -73.9(5) . . . . ?
C18 C19 C24 C25 104.3(4) . . . . ?
C20 C19 C24 C26 50.1(5) . . . . ?
C18 C19 C24 C26 -131.8(4) . . . . ?
C18 C23 C27 C29 -123.1(4) . . . . ?
C22 C23 C27 C29 56.0(5) . . . . ?
C18 C23 C27 C28 113.6(4) . . . . ?
C22 C23 C27 C28 -67.3(5) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex-5
_database_code_depnum_ccdc_archive 'CCDC 2303859'
loop_
_audit_author_name
_audit_author_address
'Takashi Komuro'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   13.5838(5)
_cell_length_b                   8.8169(4)
_cell_length_c                   33.9397(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.728(4)
_cell_angle_gamma                90
_cell_volume                     4017.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7612
_cell_measurement_theta_min      2.0740
_cell_measurement_theta_max      25.3410

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.448
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_T_min  0.96366
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_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
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            34543
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000

_reflns_number_total             9223
_reflns_number_gt                6234
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
'CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)'
;
_computing_cell_refinement       
;
'CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)'
;
_computing_data_reduction        
;
'CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)'
;
_computing_structure_solution    'DIRDIF-2008 (PATTY)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
'ORTEP-3', 'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;
_computing_publication_material  
;
'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+3.6685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9223
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.069

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_chemical_properties_physical    Air-sensitive
