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#$Date: 2024-03-04 08:46:24 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715384.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_7715384
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         'C29 H44 N2 O3 Ru Si'
_chemical_formula_sum            'C29 H44 N2 O3 Ru Si'
_chemical_formula_weight         597.82
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   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                105.883(2)
_cell_angle_beta                 97.7180(12)
_cell_angle_gamma                97.7921(9)
_cell_formula_units_Z            2
_cell_length_a                   8.8100(4)
_cell_length_b                   10.8356(3)
_cell_length_c                   16.6668(8)
_cell_measurement_reflns_used    18807
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1491.44(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_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_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.987
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.978615
_exptl_absorpt_correction_T_min  0.938618
_exptl_absorpt_correction_type   numerical
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.637
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0588
_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)+(0.0314P)²+2.0717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5532
_reflns_number_total             6829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03605g2.cif
_cod_data_source_block           complex-3
_cod_database_code               7715384
_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   0.932
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_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 . . .
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'
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_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_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) . . . . ?
