#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:41:38 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/71/7047170.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_7047170
loop_
_publ_author_name
'Liu, Hsueh-Ju'
'Ziegler, Micah S.'
'Tilley, T. Don'
_publ_section_title
;
 Synthesis, structures, and reactivity studies of cyclometalated
 N-heterocyclic carbene complexes of ruthenium.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12138
_journal_page_last               12146
_journal_paper_doi               10.1039/c8dt01925h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C43 H58 N2 Ru Si, C2.5 H5'
_chemical_formula_sum            'C45.5 H63 N2 Ru Si'
_chemical_formula_weight         767.14
_chemical_name_common            hj4156
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-05 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.924(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0987(5)
_cell_length_b                   11.9821(6)
_cell_length_c                   30.8510(15)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.51
_cell_volume                     4087.6(3)
_computing_cell_refinement       'Bruker APEX2 v. 2011.4'
_computing_data_collection       'Bruker APEX2 v. 2011.4'
_computing_data_reduction        'Bruker APEX2 v. 2011.4'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Superflip V04/17/13'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            96890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         1.824
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+6.0181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5927
_reflns_number_total             7496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01925h2.cif
_cod_data_source_block           hj4156
_cod_depositor_comments
'Adding full bibliography for 7047167--7047171.cif.'
_cod_original_formula_sum        'C45.50 H63 N2 Ru Si'
_cod_database_code               7047170
_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   0.908
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5646(2) 0.3264(2) 0.18194(8) 0.0182(6) Uani 1 1 d . . . . .
C2 C 0.5566(2) 0.4384(2) 0.24516(8) 0.0167(6) Uani 1 1 d . . . . .
C3 C 0.5080(2) 0.5137(2) 0.21353(8) 0.0168(6) Uani 1 1 d . . . . .
C4 C 0.4756(2) 0.6184(2) 0.22883(9) 0.0187(6) Uani 1 1 d . . . . .
H4 H 0.4484 0.6745 0.2085 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4822(2) 0.6421(2) 0.27265(9) 0.0215(6) Uani 1 1 d . . . . .
H5 H 0.4621 0.7146 0.2822 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5179(2) 0.5607(2) 0.30281(9) 0.0215(6) Uani 1 1 d . . . . .
H6 H 0.5160 0.5766 0.3329 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5567(2) 0.4558(2) 0.29029(8) 0.0201(6) Uani 1 1 d . . . . .
C8 C 0.5881(3) 0.3675(3) 0.32508(10) 0.0288(8) Uani 1 1 d . . . . .
C11 C 0.6821(2) 0.2581(2) 0.24074(9) 0.0242(7) Uani 1 1 d . . . . .
H11 H 0.7221 0.2525 0.2691 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6931(3) 0.1888(2) 0.20750(9) 0.0266(7) Uani 1 1 d . . . . .
H12 H 0.7422 0.1238 0.2081 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5920(3) 0.1563(2) 0.13422(9) 0.0294(7) Uani 1 1 d . . . . .
C14 C 0.6466(3) 0.1759(2) 0.09523(9) 0.0328(8) Uani 1 1 d . . . . .
C15 C 0.7359(3) 0.2698(3) 0.09018(9) 0.0317(8) Uani 1 1 d . . . . .
H15 H 0.7290 0.3235 0.1147 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7091(3) 0.3336(3) 0.04760(9) 0.0327(8) Uani 1 1 d . . . . .
H16A H 0.7212 0.2841 0.0230 0.049 Uiso 1 1 calc R U . . .
H16B H 0.7638 0.3977 0.0470 0.049 Uiso 1 1 calc R U . . .
H16C H 0.6252 0.3599 0.0454 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8661(3) 0.2255(3) 0.09336(12) 0.0568(11) Uani 1 1 d . . . . .
H17A H 0.8853 0.1912 0.1220 0.085 Uiso 1 1 calc R U . . .
H17B H 0.9220 0.2873 0.0896 0.085 Uiso 1 1 calc R U . . .
H17C H 0.8741 0.1696 0.0706 0.085 Uiso 1 1 calc R U . . .
C18 C 0.6197(4) 0.1014(3) 0.06118(10) 0.0463(10) Uani 1 1 d . . . . .
H18 H 0.6524 0.1140 0.0341 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5474(4) 0.0104(3) 0.06569(11) 0.0564(12) Uani 1 1 d . . . . .
H19 H 0.5316 -0.0398 0.0420 0.068 Uiso 1 1 calc R U . . .
C20 C 0.4973(4) -0.0089(3) 0.10437(11) 0.0538(11) Uani 1 1 d . . . . .
H20 H 0.4482 -0.0730 0.1072 0.065 Uiso 1 1 calc R U . . .
C21 C 0.5175(4) 0.0641(2) 0.13955(10) 0.0398(9) Uani 1 1 d . . . . .
C22 C 0.4605(4) 0.0382(3) 0.18172(10) 0.0529(11) Uani 1 1 d . . . . .
H22 H 0.4632 0.1078 0.1997 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3269(4) 0.0029(3) 0.17314(12) 0.0706(14) Uani 1 1 d . . . . .
H23A H 0.2853 0.0540 0.1521 0.106 Uiso 1 1 calc R U . . .
H23B H 0.2879 0.0053 0.2004 0.106 Uiso 1 1 calc R U . . .
H23C H 0.3227 -0.0732 0.1615 0.106 Uiso 1 1 calc R U . . .
C24 C 0.5308(5) -0.0524(3) 0.20814(11) 0.0765(16) Uani 1 1 d . . . . .
H24A H 0.5358 -0.1196 0.1902 0.115 Uiso 1 1 calc R U . . .
H24B H 0.4890 -0.0703 0.2340 0.115 Uiso 1 1 calc R U . . .
H24C H 0.6125 -0.0255 0.2171 0.115 Uiso 1 1 calc R U . . .
C25 C 0.2828(2) 0.3904(3) 0.14626(9) 0.0285(7) Uani 1 1 d . . . . .
C26 C 0.2345(3) 0.3023(3) 0.17441(11) 0.0541(11) Uani 1 1 d . . . . .
H26A H 0.2312 0.3314 0.2040 0.081 Uiso 1 1 calc R U . . .
H26B H 0.2875 0.2369 0.1751 0.081 Uiso 1 1 calc R U . . .
H26C H 0.1530 0.2810 0.1626 0.081 Uiso 1 1 calc R U . . .
C27 C 0.3307(2) 0.3730(2) 0.10508(9) 0.0235(6) Uani 1 1 d . . . . .
C28 C 0.3304(3) 0.2656(3) 0.08037(11) 0.0414(9) Uani 1 1 d . . . . .
H28A H 0.2531 0.2572 0.0628 0.062 Uiso 1 1 calc R U . . .
H28B H 0.3414 0.2031 0.1009 0.062 Uiso 1 1 calc R U . . .
H28C H 0.3965 0.2659 0.0613 0.062 Uiso 1 1 calc R U . . .
C29 C 0.3558(2) 0.4799(2) 0.08799(9) 0.0185(6) Uani 1 1 d . . . . .
C30 C 0.3901(3) 0.4990(3) 0.04244(9) 0.0282(7) Uani 1 1 d . . . . .
H30A H 0.4623 0.4551 0.0377 0.042 Uiso 1 1 calc R U . . .
H30B H 0.4072 0.5784 0.0384 0.042 Uiso 1 1 calc R U . . .
H30C H 0.3232 0.4760 0.0215 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3241(2) 0.5637(2) 0.11807(9) 0.0228(6) Uani 1 1 d . . . . .
C32 C 0.3234(3) 0.6871(2) 0.11113(11) 0.0392(8) Uani 1 1 d . . . . .
H32A H 0.2401 0.7149 0.1102 0.059 Uiso 1 1 calc R U . . .
H32B H 0.3572 0.7042 0.0836 0.059 Uiso 1 1 calc R U . . .
H32C H 0.3724 0.7233 0.1351 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2769(2) 0.5072(3) 0.15374(9) 0.0266(7) Uani 1 1 d . . . . .
C34 C 0.2182(3) 0.5629(4) 0.18996(11) 0.0508(10) Uani 1 1 d . . . . .
H34A H 0.1305 0.5653 0.1828 0.076 Uiso 1 1 calc R U . . .
H34B H 0.2494 0.6391 0.1938 0.076 Uiso 1 1 calc R U . . .
H34C H 0.2364 0.5207 0.2169 0.076 Uiso 1 1 calc R U . . .
C35 C 0.7641(2) 0.5816(3) 0.11275(9) 0.0262(7) Uani 1 1 d . . . . .
C36 C 0.7526(2) 0.6446(2) 0.07401(9) 0.0257(7) Uani 1 1 d . . . . .
C37 C 0.6389(3) 0.7095(3) 0.06066(11) 0.0384(8) Uani 1 1 d . . . . .
H37A H 0.6400 0.7801 0.0767 0.058 Uiso 1 1 calc R U . . .
H37B H 0.5682 0.6656 0.0672 0.058 Uiso 1 1 calc R U . . .
H37C H 0.6348 0.7249 0.0294 0.058 Uiso 1 1 calc R U . . .
C38 C 0.8483(3) 0.6516(3) 0.04776(10) 0.0320(7) Uani 1 1 d . . . . .
H38 H 0.8390 0.6949 0.0219 0.038 Uiso 1 1 calc R U . . .
C39 C 0.9569(3) 0.5971(3) 0.05848(10) 0.0358(8) Uani 1 1 d . . . . .
C40 C 1.0612(3) 0.6097(4) 0.03028(11) 0.0533(11) Uani 1 1 d . . . . .
H40A H 1.1117 0.6730 0.0406 0.080 Uiso 1 1 calc R U . . .
H40B H 1.0296 0.6229 0.0001 0.080 Uiso 1 1 calc R U . . .
H40C H 1.1099 0.5414 0.0319 0.080 Uiso 1 1 calc R U . . .
C41 C 0.9679(3) 0.5336(3) 0.09597(10) 0.0417(9) Uani 1 1 d . . . . .
H41 H 1.0412 0.4945 0.1035 0.050 Uiso 1 1 calc R U . . .
C42 C 0.8738(3) 0.5254(3) 0.12319(10) 0.0356(8) Uani 1 1 d . . . . .
C43 C 0.8972(3) 0.4571(4) 0.16456(11) 0.0532(10) Uani 1 1 d . . . . .
H43A H 0.9124 0.5074 0.1895 0.080 Uiso 1 1 calc R U . . .
H43B H 0.9678 0.4092 0.1622 0.080 Uiso 1 1 calc R U . . .
H43C H 0.8263 0.4108 0.1687 0.080 Uiso 1 1 calc R U . . .
C90 C 0.1879(6) 0.9645(8) 0.04321(19) 0.143(3) Uani 1 1 d . . . . .
H90A H 0.1608 0.8867 0.0436 0.214 Uiso 1 1 calc R U . A 3
H90B H 0.1940 0.9944 0.0729 0.214 Uiso 1 1 calc R U . A 3
H90C H 0.2673 0.9682 0.0316 0.214 Uiso 1 1 calc R U . A 3
C92 C 0.0000 1.0000 0.0000 0.129(4) Uani 1 2 d S . P . .
N1 N 0.6203(2) 0.22793(18) 0.17166(7) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.60020(19) 0.34051(17) 0.22551(7) 0.0172(5) Uani 1 1 d . . . . .
Si1 Si 0.64149(7) 0.57989(7) 0.15292(3) 0.0269(2) Uani 1 1 d . . . . .
Ru1 Ru 0.47460(2) 0.45253(2) 0.15010(2) 0.01359(7) Uani 1 1 d . . . . .
C9 C 0.5054(6) 0.2716(5) 0.32242(19) 0.0284(16) Uani 0.509(6) 1 d . . P B 1
H9A H 0.4241 0.2963 0.3282 0.043 Uiso 0.509(6) 1 calc R U P B 1
H9B H 0.5340 0.2156 0.3441 0.043 Uiso 0.509(6) 1 calc R U P B 1
H9C H 0.5029 0.2387 0.2933 0.043 Uiso 0.509(6) 1 calc R U P B 1
C10 C 0.6161(6) 0.4104(5) 0.37220(19) 0.0342(18) Uani 0.509(6) 1 d . . P B 1
H10A H 0.5431 0.4436 0.3825 0.051 Uiso 0.509(6) 1 calc R U P B 1
H10B H 0.6802 0.4669 0.3728 0.051 Uiso 0.509(6) 1 calc R U P B 1
H10C H 0.6430 0.3480 0.3912 0.051 Uiso 0.509(6) 1 calc R U P B 1
C9A C 0.4737(6) 0.3594(6) 0.3546(2) 0.043(2) Uani 0.491(6) 1 d . . P B 2
H9A1 H 0.4863 0.2972 0.3752 0.065 Uiso 0.491(6) 1 calc R U P B 2
H9A2 H 0.3994 0.3467 0.3358 0.065 Uiso 0.491(6) 1 calc R U P B 2
H9A3 H 0.4666 0.4292 0.3708 0.065 Uiso 0.491(6) 1 calc R U P B 2
C10A C 0.6958(6) 0.3894(6) 0.3500(2) 0.037(2) Uani 0.491(6) 1 d . . P B 2
H10D H 0.7623 0.3922 0.3311 0.055 Uiso 0.491(6) 1 calc R U P B 2
H10E H 0.7113 0.3301 0.3716 0.055 Uiso 0.491(6) 1 calc R U P B 2
H10F H 0.6896 0.4612 0.3648 0.055 Uiso 0.491(6) 1 calc R U P B 2
C91 C 0.1067(9) 1.0261(8) 0.0175(5) 0.167(7) Uani 0.713(13) 1 d . . P C 3
H91A H 0.0939 1.0943 0.0347 0.201 Uiso 0.713(13) 1 calc R U P C 3
H91B H 0.1518 1.0506 -0.0071 0.201 Uiso 0.713(13) 1 calc R U P C 3
C91A C 0.0793(12) 0.9338(14) 0.0224(4) 0.055(6) Uani 0.287(13) 1 d . . P C 4
H91C H 0.0981 0.8737 0.0020 0.066 Uiso 0.287(13) 1 calc R U P C 4
H91D H 0.0339 0.8980 0.0449 0.066 Uiso 0.287(13) 1 calc R U P C 4
H8 H 0.672(4) 0.327(4) 0.3191(16) 0.007(10) Uiso 0.509(6) 1 d . . P B 1
H8A H 0.582(6) 0.316(5) 0.3123(18) 0.007(10) Uiso 0.491(6) 1 d . . P B 2
H1 H 0.580(2) 0.431(2) 0.1208(8) 0.025(7) Uiso 1 1 d . . . . .
H2 H 0.594(3) 0.690(3) 0.1505(10) 0.045(9) Uiso 1 1 d . . . . .
H3 H 0.716(3) 0.573(2) 0.1919(10) 0.039(9) Uiso 1 1 d . . . . .
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'
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
N2 C1 N1 103.4(2) . .
N2 C1 Ru1 118.06(18) . .
N1 C1 Ru1 137.74(19) . .
C3 C2 C7 124.1(2) . .
C3 C2 N2 111.0(2) . .
C7 C2 N2 124.8(2) . .
C4 C3 C2 115.9(2) . .
C4 C3 Ru1 126.9(2) . .
C2 C3 Ru1 116.86(18) . .
C5 C4 C3 121.5(3) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 120.2(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 121.8(2) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C6 C7 C2 115.7(2) . .
C6 C7 C8 119.2(2) . .
C2 C7 C8 125.0(3) . .
C10A C8 C7 113.1(4) . .
C9 C8 C7 113.6(3) . .
C9 C8 C10 112.7(4) . .
C7 C8 C10 116.5(3) . .
C10A C8 C9A 112.1(5) . .
C7 C8 C9A 107.1(3) . .
C9 C8 H8 100(3) . .
C7 C8 H8 110(2) . .
C10 C8 H8 102(3) . .
C10A C8 H8A 120(5) . .
C7 C8 H8A 102(5) . .
C9A C8 H8A 102(5) . .
C12 C11 N2 106.4(2) . .
C12 C11 H11 126.8 . .
N2 C11 H11 126.8 . .
C11 C12 N1 108.4(2) . .
C11 C12 H12 125.8 . .
N1 C12 H12 125.8 . .
C21 C13 C14 122.2(3) . .
C21 C13 N1 117.6(3) . .
C14 C13 N1 120.0(3) . .
C18 C14 C13 117.1(3) . .
C18 C14 C15 119.9(3) . .
C13 C14 C15 122.9(3) . .
C14 C15 C16 112.3(3) . .
C14 C15 C17 110.9(3) . .
C16 C15 C17 109.9(3) . .
C14 C15 H15 107.9 . .
C16 C15 H15 107.9 . .
C17 C15 H15 107.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C14 121.6(3) . .
C19 C18 H18 119.2 . .
C14 C18 H18 119.2 . .
C18 C19 C20 120.4(3) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C19 C20 C21 121.2(3) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C20 C21 C13 117.4(3) . .
C20 C21 C22 118.9(3) . .
C13 C21 C22 123.6(3) . .
C21 C22 C24 111.6(3) . .
C21 C22 C23 111.8(3) . .
C24 C22 C23 109.6(3) . .
C21 C22 H22 107.9 . .
C24 C22 H22 107.9 . .
C23 C22 H22 107.9 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C33 C25 C27 108.2(2) . .
C33 C25 C26 125.3(3) . .
C27 C25 C26 126.2(3) . .
C33 C25 Ru1 73.82(16) . .
C27 C25 Ru1 70.92(15) . .
C26 C25 Ru1 126.0(2) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C29 C27 C25 107.3(2) . .
C29 C27 C28 125.3(3) . .
C25 C27 C28 126.3(3) . .
C29 C27 Ru1 72.22(15) . .
C25 C27 Ru1 71.80(15) . .
C28 C27 Ru1 130.8(2) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 C31 109.0(2) . .
C27 C29 C30 123.9(2) . .
C31 C29 C30 126.4(2) . .
C27 C29 Ru1 70.90(15) . .
C31 C29 Ru1 73.13(15) . .
C30 C29 Ru1 129.75(18) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33 C31 C29 107.0(2) . .
C33 C31 C32 125.6(3) . .
C29 C31 C32 126.9(3) . .
C33 C31 Ru1 72.18(15) . .
C29 C31 Ru1 70.17(14) . .
C32 C31 Ru1 129.1(2) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C25 C33 C31 108.5(3) . .
C25 C33 C34 126.1(3) . .
C31 C33 C34 125.1(3) . .
C25 C33 Ru1 69.80(16) . .
C31 C33 Ru1 71.58(14) . .
C34 C33 Ru1 129.9(2) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C42 C35 C36 117.7(3) . .
C42 C35 Si1 119.7(2) . .
C36 C35 Si1 122.4(2) . .
C38 C36 C35 120.5(3) . .
C38 C36 C37 118.2(3) . .
C35 C36 C37 121.4(3) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C36 121.6(3) . .
C39 C38 H38 119.2 . .
C36 C38 H38 119.2 . .
C41 C39 C38 118.2(3) . .
C41 C39 C40 121.3(3) . .
C38 C39 C40 120.5(3) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 C42 121.7(3) . .
C39 C41 H41 119.2 . .
C42 C41 H41 119.2 . .
C41 C42 C35 120.4(3) . .
C41 C42 C43 117.4(3) . .
C35 C42 C43 122.2(3) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C91 C90 H90A 109.5 . .
C91 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C91 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C91 C92 C91 180.0 . 3_575
C91A C92 C91A 180.0(9) 3_575 .
C1 N1 C12 110.2(2) . .
C1 N1 C13 128.1(2) . .
C12 N1 C13 120.3(2) . .
C1 N2 C11 111.4(2) . .
C1 N2 C2 115.9(2) . .
C11 N2 C2 132.4(2) . .
C35 Si1 Ru1 124.93(9) . .
C35 Si1 H2 103.8(12) . .
Ru1 Si1 H2 107.7(12) . .
C35 Si1 H3 98.8(12) . .
Ru1 Si1 H3 113.2(12) . .
H2 Si1 H3 106.8(17) . .
C1 Ru1 C3 76.53(10) . .
C1 Ru1 C27 106.26(10) . .
C3 Ru1 C27 142.13(10) . .
C1 Ru1 C25 101.80(11) . .
C3 Ru1 C25 104.85(10) . .
C27 Ru1 C25 37.28(10) . .
C1 Ru1 C29 138.65(10) . .
C3 Ru1 C29 141.95(10) . .
C27 Ru1 C29 36.89(10) . .
C25 Ru1 C29 61.41(10) . .
C1 Ru1 C31 162.94(10) . .
C3 Ru1 C31 105.27(10) . .
C27 Ru1 C31 61.66(10) . .
C25 Ru1 C31 61.20(11) . .
C29 Ru1 C31 36.70(9) . .
C1 Ru1 C33 128.55(11) . .
C3 Ru1 C33 87.00(10) . .
C27 Ru1 C33 61.26(10) . .
C25 Ru1 C33 36.38(11) . .
C29 Ru1 C33 60.65(10) . .
C31 Ru1 C33 36.24(10) . .
C1 Ru1 Si1 96.34(8) . .
C3 Ru1 Si1 70.64(7) . .
C27 Ru1 Si1 143.34(8) . .
C25 Ru1 Si1 159.76(9) . .
C29 Ru1 Si1 109.40(7) . .
C31 Ru1 Si1 100.25(7) . .
C33 Ru1 Si1 123.64(8) . .
C1 Ru1 H1 78.2(9) . .
C3 Ru1 H1 121.2(9) . .
C27 Ru1 H1 95.8(9) . .
C25 Ru1 H1 132.0(10) . .
C29 Ru1 H1 86.8(9) . .
C31 Ru1 H1 113.6(9) . .
C33 Ru1 H1 147.2(9) . .
Si1 Ru1 H1 60.7(9) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C9A H9A1 109.5 . .
C8 C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C8 C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C8 C10A H10D 109.5 . .
C8 C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C8 C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
C92 C91 C90 130.2(8) . .
C92 C91 H91A 104.7 . .
C90 C91 H91A 104.7 . .
C92 C91 H91B 104.7 . .
C90 C91 H91B 104.7 . .
H91A C91 H91B 105.7 . .
C92 C91A C90 126.9(13) . .
C92 C91A H91C 105.6 . .
C90 C91A H91C 105.6 . .
C92 C91A H91D 105.6 . .
C90 C91A H91D 105.6 . .
H91C C91A H91D 106.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.379(3) .
C1 N1 1.381(3) .
C1 Ru1 2.020(3) .
C2 C3 1.402(4) .
C2 C7 1.408(4) .
C2 N2 1.424(3) .
C3 C4 1.398(4) .
C3 Ru1 2.093(3) .
C4 C5 1.377(4) .
C4 H4 0.9500 .
C5 C6 1.383(4) .
C5 H5 0.9500 .
C6 C7 1.393(4) .
C6 H6 0.9500 .
C7 C8 1.526(4) .
C8 C10A 1.389(7) .
C8 C9 1.469(7) .
C8 C10 1.548(7) .
C8 C9A 1.629(7) .
C8 H8 1.08(5) .
C8 H8A 0.73(6) .
C11 C12 1.333(4) .
C11 N2 1.396(3) .
C11 H11 0.9500 .
C12 N1 1.393(3) .
C12 H12 0.9500 .
C13 C21 1.398(4) .
C13 C14 1.413(4) .
C13 N1 1.452(4) .
C14 C18 1.391(4) .
C14 C15 1.516(5) .
C15 C16 1.527(4) .
C15 C17 1.535(4) .
C15 H15 1.0000 .
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 1.369(5) .
C18 H18 0.9500 .
C19 C20 1.378(5) .
C19 H19 0.9500 .
C20 C21 1.398(4) .
C20 H20 0.9500 .
C21 C22 1.527(5) .
C22 C24 1.531(5) .
C22 C23 1.543(6) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C33 1.421(4) .
C25 C27 1.434(4) .
C25 C26 1.495(4) .
C25 Ru1 2.249(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.421(4) .
C27 C28 1.496(4) .
C27 Ru1 2.237(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C31 1.432(4) .
C29 C30 1.505(4) .
C29 Ru1 2.255(3) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C33 1.429(4) .
C31 C32 1.494(4) .
C31 Ru1 2.294(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.498(4) .
C33 Ru1 2.302(3) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C42 1.405(4) .
C35 C36 1.410(4) .
C35 Si1 1.918(3) .
C36 C38 1.393(4) .
C36 C37 1.508(4) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.386(4) .
C38 H38 0.9500 .
C39 C41 1.381(5) .
C39 C40 1.515(4) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.398(4) .
C41 H41 0.9500 .
C42 C43 1.519(5) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C90 C91 1.364(13) .
C90 C91A 1.367(14) .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C92 C91 1.298(13) .
C92 C91 1.298(13) 3_575
C92 C91A 1.333(16) 3_575
C92 C91A 1.333(16) .
Si1 Ru1 2.3958(8) .
Si1 H2 1.42(3) .
Si1 H3 1.40(3) .
Ru1 H1 1.56(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C91A H91C 0.9900 .
C91A H91D 0.9900 .
