#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:29:18 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717889.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_7717889
loop_
_publ_author_name
'Sahoo, Amiya Kumar'
'Dash, Rageshree'
'Agrawalla, Suraj Kumar'
'Purohit, Chandra Shekhar'
'Doddi, Adinarayana'
_publ_section_title
;
 Cationic and neutral ruthenium(II) complexes bearing silyl-phosphines:
 synthesis, structures, and catalytic studies in selective hydroboration
 of carbonyl compounds.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4312
_journal_page_last               4323
_journal_paper_doi               10.1039/d4dt03550j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C30 H35 Cl O P Ru Si, C H2 Cl2, Cl'
_chemical_formula_sum            'C31 H37 Cl4 O P Ru Si'
_chemical_formula_weight         727.53
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-04 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.060(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6049(2)
_cell_length_b                   23.5234(4)
_cell_length_c                   13.4560(2)
_cell_measurement_reflns_used    21330
_cell_measurement_temperature    250(6)
_cell_measurement_theta_max      77.7420
_cell_measurement_theta_min      3.7670
_cell_volume                     3343.70(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9809
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -25.00   0.50    0.50    --  -38.50 -62.00 -66.00  152
  2  ω    -52.00  24.00   0.50    0.50    --  -38.50  62.00  70.00  152
  3  ω     36.00 112.00   0.50    0.50    --   49.56  62.00  70.00  152
  4  ω    -13.00  63.00   0.50    0.50    --   49.56 -62.00 -66.00  152
  5  ω     45.00 121.00   0.50    1.00    --  107.46 -62.00 -66.00  152
  6  ω     94.00 170.00   0.50    1.00    --  107.46  62.00  70.00  152
  7  ω   -101.00 -27.00   0.50    0.50    --  -38.50 -57.00-150.00  148
  8  ω     46.00 116.00   0.50    0.50    --   49.56  37.00-180.00  140
  9  ω    104.00 176.00   0.50    1.00    --  107.46  30.00   0.00  144
 10  ω     45.00 113.00   0.50    1.00    --  107.46-125.00   0.00  136
 11  ω    103.00 172.00   0.50    1.00    --  107.46  77.00  90.00  138
 12  ω     39.00 111.00   0.50    1.00    --  107.46 -30.00 -60.00  144
 13  ω    104.00 176.00   0.50    1.00    --  107.46  30.00 -30.00  144
 14  ω     97.00 170.00   0.50    1.00    --  107.46 125.00   0.00  146
 15  ω     39.00 111.00   0.50    1.00    --  107.46 -30.00 120.00  144
 16  ω     45.00  71.00   0.50    1.00    --  107.46 -45.00   0.00   52
 17  ω     85.00 111.00   0.50    1.00    --  107.46 -45.00   0.00   52
 18  ω     55.00 107.00   0.50    1.00    --  107.46 -94.00-150.00  104
 19  ω     39.00 104.00   0.50    1.00    --  107.46 -94.00 150.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0064647000
_diffrn_orient_matrix_UB_12      0.0474381000
_diffrn_orient_matrix_UB_13      -0.0792285000
_diffrn_orient_matrix_UB_21      0.1456800000
_diffrn_orient_matrix_UB_22      0.0019019000
_diffrn_orient_matrix_UB_23      0.0062572000
_diffrn_orient_matrix_UB_31      -0.0005528000
_diffrn_orient_matrix_UB_32      -0.0451122000
_diffrn_orient_matrix_UB_33      -0.0830366000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26806
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.290
_diffrn_reflns_theta_min         3.796
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow vapour diffusion'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.612
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²+4.1191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6640
_reflns_number_total             7026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03550j2.cif
_cod_data_source_block           sjp-as-385_auto
_cod_depositor_comments
'Adding full bibliography for 7717886--7717890.cif.'
_cod_database_code               7717889
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H P Si Ru Cl '
_chemical_oxdiff_usercomment     'RED BLOCK'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.239
_shelx_estimated_absorpt_t_min   0.206
_diffrn_oxdiff_digest_frames
;
01aa366fa75c17d5cdfe5c05897a7a0c2b00030fe0f
;
_diffrn_oxdiff_digest_hkl
;
010b2e07857e2120f867fba7199002ca5264f1
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.147
_oxdiff_exptl_absorpt_empirical_full_min 0.622
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
Ru1 Ru 0.75064(2) 0.72759(2) 0.34733(2) 0.02569(10) Uani 1 1 d . . . . .
Cl1 Cl 0.64612(9) 0.72107(4) 0.18250(6) 0.0423(2) Uani 1 1 d . . . . .
P1 P 0.72991(7) 0.62792(3) 0.35732(5) 0.02517(16) Uani 1 1 d . . . . .
Si1 Si 0.43468(9) 0.68875(5) 0.35860(8) 0.0443(2) Uani 1 1 d . . . . .
O1 O 0.5665(2) 0.72205(10) 0.40085(18) 0.0367(5) Uani 1 1 d . . . . .
H1 H 0.553858 0.740164 0.451959 0.055 Uiso 1 1 calc R U . . .
C1 C 0.4762(3) 0.62808(16) 0.2774(3) 0.0384(7) Uani 1 1 d . . . . .
C2 C 0.3778(4) 0.6083(2) 0.2108(3) 0.0537(10) Uani 1 1 d . . . . .
H2 H 0.297905 0.625626 0.209830 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3945(4) 0.5639(2) 0.1461(3) 0.0584(11) Uani 1 1 d . . . . .
H3 H 0.326398 0.551330 0.102190 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5106(5) 0.53807(18) 0.1461(3) 0.0536(10) Uani 1 1 d . . . . .
H4 H 0.522151 0.507877 0.102006 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6105(4) 0.55660(15) 0.2110(2) 0.0404(7) Uani 1 1 d . . . . .
H5 H 0.689891 0.538869 0.210902 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5944(3) 0.60116(14) 0.2762(2) 0.0324(6) Uani 1 1 d . . . . .
C7 C 0.3614(5) 0.6599(3) 0.4686(4) 0.0815(17) Uani 1 1 d . . . . .
H7A H 0.419557 0.633545 0.504081 0.122 Uiso 1 1 calc R U . . .
H7B H 0.283583 0.640236 0.446402 0.122 Uiso 1 1 calc R U . . .
H7C H 0.342895 0.690871 0.512601 0.122 Uiso 1 1 calc R U . . .
C8 C 0.3286(5) 0.7401(3) 0.2881(5) 0.0791(17) Uani 1 1 d . . . . .
H8A H 0.302961 0.769290 0.333098 0.119 Uiso 1 1 calc R U . . .
H8B H 0.254204 0.720332 0.258527 0.119 Uiso 1 1 calc R U . . .
H8C H 0.372980 0.757456 0.235946 0.119 Uiso 1 1 calc R U . . .
C9 C 0.8663(3) 0.58775(13) 0.3222(2) 0.0297(6) Uani 1 1 d . . . . .
C10 C 0.9200(3) 0.60506(14) 0.2359(2) 0.0358(7) Uani 1 1 d . . . . .
H10 H 0.885375 0.636117 0.198983 0.043 Uiso 1 1 calc R U . . .
C11 C 1.0229(4) 0.57694(17) 0.2049(3) 0.0450(8) Uani 1 1 d . . . . .
H11 H 1.057829 0.588681 0.146486 0.054 Uiso 1 1 calc R U . . .
C12 C 1.0758(4) 0.53145(19) 0.2590(3) 0.0538(10) Uani 1 1 d . . . . .
H12 H 1.146259 0.512364 0.237311 0.065 Uiso 1 1 calc R U . . .
C13 C 1.0246(4) 0.51433(18) 0.3445(3) 0.0511(9) Uani 1 1 d . . . . .
H13 H 1.060491 0.483501 0.381313 0.061 Uiso 1 1 calc R U . . .
C14 C 0.9203(3) 0.54224(16) 0.3768(3) 0.0409(7) Uani 1 1 d . . . . .
H14 H 0.886090 0.530409 0.435512 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6968(3) 0.60088(14) 0.4800(2) 0.0316(6) Uani 1 1 d . . . . .
C16 C 0.7074(4) 0.63604(16) 0.5624(2) 0.0413(8) Uani 1 1 d . . . . .
H16 H 0.731776 0.674170 0.555671 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6823(5) 0.6153(2) 0.6554(3) 0.0553(10) Uani 1 1 d . . . . .
H17 H 0.689093 0.639603 0.711078 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6481(4) 0.5601(2) 0.6664(3) 0.0523(10) Uani 1 1 d . . . . .
H18 H 0.633274 0.546238 0.729795 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6350(4) 0.52440(18) 0.5845(3) 0.0493(9) Uani 1 1 d . . . . .
H19 H 0.610060 0.486408 0.592012 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6588(3) 0.54488(15) 0.4910(3) 0.0388(7) Uani 1 1 d . . . . .
H20 H 0.649146 0.520777 0.435131 0.047 Uiso 1 1 calc R U . . .
C21 C 0.9379(4) 0.72955(15) 0.4357(3) 0.0436(9) Uani 1 1 d . . . . .
C22 C 0.9525(3) 0.73743(18) 0.3327(3) 0.0460(9) Uani 1 1 d . . . . .
H22 H 1.007720 0.713644 0.300834 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8862(4) 0.77991(17) 0.2782(3) 0.0472(9) Uani 1 1 d . . . . .
H23 H 0.896170 0.783505 0.209772 0.057 Uiso 1 1 calc R U . . .
C24 C 0.8034(4) 0.81820(15) 0.3231(3) 0.0477(9) Uani 1 1 d . . . . .
C25 C 0.7882(4) 0.80962(15) 0.4247(3) 0.0446(8) Uani 1 1 d . . . . .
H25 H 0.733270 0.833532 0.456564 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8533(4) 0.76592(15) 0.4802(3) 0.0416(8) Uani 1 1 d . . . . .
H26 H 0.840080 0.761042 0.547860 0.050 Uiso 1 1 calc R U . . .
C27 C 1.0112(5) 0.6847(2) 0.4952(4) 0.0686(14) Uani 1 1 d . . . . .
H27A H 0.964100 0.672793 0.550247 0.103 Uiso 1 1 calc R U . . .
H27B H 1.092460 0.699975 0.521156 0.103 Uiso 1 1 calc R U . . .
H27C H 1.024371 0.652287 0.452783 0.103 Uiso 1 1 calc R U . . .
C28 C 0.7276(6) 0.8609(2) 0.2579(5) 0.0773(16) Uani 1 1 d . . . . .
H28 H 0.708943 0.842574 0.192032 0.093 Uiso 1 1 calc R U . . .
C29 C 0.8117(10) 0.9105(3) 0.2415(8) 0.146(4) Uani 1 1 d . . . . .
H29A H 0.827074 0.931787 0.303165 0.219 Uiso 1 1 calc R U . . .
H29B H 0.770946 0.934993 0.190248 0.219 Uiso 1 1 calc R U . . .
H29C H 0.891523 0.896970 0.220508 0.219 Uiso 1 1 calc R U . . .
C30 C 0.6031(8) 0.8752(4) 0.2946(8) 0.138(4) Uani 1 1 d . . . . .
H30A H 0.556982 0.840469 0.305321 0.207 Uiso 1 1 calc R U . . .
H30B H 0.554686 0.898476 0.245403 0.207 Uiso 1 1 calc R U . . .
H30C H 0.616571 0.896001 0.356842 0.207 Uiso 1 1 calc R U . . .
Cl3 Cl 0.61834(19) 0.63676(11) -0.07830(12) 0.1132(7) Uani 1 1 d . . . . .
Cl4 Cl 0.8215(2) 0.55813(11) -0.0333(2) 0.1499(11) Uani 1 1 d . . . . .
C31 C 0.7526(6) 0.6219(2) -0.0042(4) 0.0749(14) Uani 1 1 d . . . . .
H31A H 0.732453 0.620675 0.065490 0.090 Uiso 1 1 calc R U . . .
H31B H 0.813831 0.652606 -0.010369 0.090 Uiso 1 1 calc R U . . .
Cl2 Cl 0.54563(11) 0.78933(5) 0.57791(8) 0.0607(3) Uani 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
P1 Ru1 Cl1 87.20(3) . . ?
O1 Ru1 Cl1 86.92(7) . . ?
O1 Ru1 P1 80.11(7) . . ?
O1 Ru1 C21 128.22(13) . . ?
O1 Ru1 C22 165.43(13) . . ?
O1 Ru1 C23 146.95(14) . . ?
O1 Ru1 C24 110.74(13) . . ?
O1 Ru1 C25 91.52(12) . . ?
O1 Ru1 C26 98.74(12) . . ?
C21 Ru1 Cl1 144.59(12) . . ?
C21 Ru1 P1 94.21(10) . . ?
C21 Ru1 C24 80.49(15) . . ?
C22 Ru1 Cl1 107.52(11) . . ?
C22 Ru1 P1 102.00(11) . . ?
C22 Ru1 C21 37.63(16) . . ?
C22 Ru1 C24 67.97(16) . . ?
C22 Ru1 C25 79.19(14) . . ?
C22 Ru1 C26 67.09(15) . . ?
C23 Ru1 Cl1 84.78(12) . . ?
C23 Ru1 P1 131.18(12) . . ?
C23 Ru1 C21 67.81(17) . . ?
C23 Ru1 C22 37.41(17) . . ?
C23 Ru1 C24 37.86(15) . . ?
C23 Ru1 C25 66.87(14) . . ?
C23 Ru1 C26 79.43(15) . . ?
C24 Ru1 Cl1 91.58(12) . . ?
C24 Ru1 P1 169.02(11) . . ?
C25 Ru1 Cl1 122.75(12) . . ?
C25 Ru1 P1 148.63(11) . . ?
C25 Ru1 C21 67.36(14) . . ?
C25 Ru1 C24 36.82(15) . . ?
C26 Ru1 Cl1 158.92(10) . . ?
C26 Ru1 P1 113.72(10) . . ?
C26 Ru1 C21 37.16(14) . . ?
C26 Ru1 C24 67.40(15) . . ?
C26 Ru1 C25 37.39(15) . . ?
C6 P1 Ru1 112.24(11) . . ?
C9 P1 Ru1 114.82(10) . . ?
C9 P1 C6 105.37(14) . . ?
C9 P1 C15 105.84(14) . . ?
C15 P1 Ru1 114.99(11) . . ?
C15 P1 C6 102.38(14) . . ?
O1 Si1 C1 108.98(13) . . ?
O1 Si1 C7 107.4(2) . . ?
O1 Si1 C8 108.9(2) . . ?
C7 Si1 C1 108.8(2) . . ?
C8 Si1 C1 111.2(2) . . ?
C8 Si1 C7 111.6(3) . . ?
Ru1 O1 H1 117.8 . . ?
Si1 O1 Ru1 132.75(13) . . ?
Si1 O1 H1 109.5 . . ?
C2 C1 Si1 115.4(3) . . ?
C2 C1 C6 117.3(3) . . ?
C6 C1 Si1 127.3(2) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 P1 119.4(2) . . ?
C5 C6 P1 120.1(3) . . ?
C5 C6 C1 120.5(3) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 117.0(2) . . ?
C14 C9 P1 124.0(2) . . ?
C14 C9 C10 118.9(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P1 120.5(3) . . ?
C16 C15 C20 119.1(3) . . ?
C20 C15 P1 120.4(2) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.1(3) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 Ru1 69.5(2) . . ?
C22 C21 C27 121.1(4) . . ?
C26 C21 Ru1 70.6(2) . . ?
C26 C21 C22 117.6(4) . . ?
C26 C21 C27 121.2(4) . . ?
C27 C21 Ru1 131.9(3) . . ?
Ru1 C22 H22 129.4 . . ?
C21 C22 Ru1 72.9(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 Ru1 70.7(2) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
Ru1 C23 H23 127.5 . . ?
C22 C23 Ru1 71.9(2) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.0(4) . . ?
C24 C23 Ru1 73.8(2) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 Ru1 68.4(2) . . ?
C23 C24 C28 119.1(4) . . ?
C25 C24 Ru1 70.70(19) . . ?
C25 C24 C23 116.7(4) . . ?
C25 C24 C28 123.9(4) . . ?
C28 C24 Ru1 126.1(3) . . ?
Ru1 C25 H25 130.1 . . ?
C24 C25 Ru1 72.5(2) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.7(3) . . ?
C26 C25 Ru1 70.97(19) . . ?
C26 C25 H25 119.1 . . ?
Ru1 C26 H26 129.1 . . ?
C21 C26 Ru1 72.21(19) . . ?
C21 C26 C25 121.0(4) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 Ru1 71.6(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 106.4 . . ?
C29 C28 C24 108.0(5) . . ?
C29 C28 H28 106.4 . . ?
C30 C28 C24 113.5(5) . . ?
C30 C28 H28 106.4 . . ?
C30 C28 C29 115.5(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl3 C31 Cl4 113.2(3) . . ?
Cl3 C31 H31A 108.9 . . ?
Cl3 C31 H31B 108.9 . . ?
Cl4 C31 H31A 108.9 . . ?
Cl4 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
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 Cl1 2.3955(8) . ?
Ru1 P1 2.3599(8) . ?
Ru1 O1 2.144(2) . ?
Ru1 C21 2.224(3) . ?
Ru1 C22 2.180(3) . ?
Ru1 C23 2.164(3) . ?
Ru1 C24 2.235(3) . ?
Ru1 C25 2.212(3) . ?
Ru1 C26 2.203(3) . ?
P1 C6 1.837(3) . ?
P1 C9 1.825(3) . ?
P1 C15 1.832(3) . ?
Si1 O1 1.659(3) . ?
Si1 C1 1.873(4) . ?
Si1 C7 1.859(5) . ?
Si1 C8 1.853(5) . ?
O1 H1 0.8300 . ?
C1 C2 1.394(5) . ?
C1 C6 1.406(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.380(7) . ?
C3 H3 0.9400 . ?
C3 C4 1.373(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.387(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.397(4) . ?
C9 C14 1.392(5) . ?
C10 H10 0.9400 . ?
C10 C11 1.372(5) . ?
C11 H11 0.9400 . ?
C11 C12 1.384(6) . ?
C12 H12 0.9400 . ?
C12 C13 1.375(6) . ?
C13 H13 0.9400 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.380(5) . ?
C15 C20 1.389(5) . ?
C16 H16 0.9400 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.359(6) . ?
C18 H18 0.9400 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9400 . ?
C19 C20 1.391(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.421(6) . ?
C21 C26 1.411(5) . ?
C21 C27 1.500(6) . ?
C22 H22 0.9400 . ?
C22 C23 1.393(6) . ?
C23 H23 0.9400 . ?
C23 C24 1.429(6) . ?
C24 C25 1.404(6) . ?
C24 C28 1.518(7) . ?
C25 H25 0.9400 . ?
C25 C26 1.415(6) . ?
C26 H26 0.9400 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28 0.9900 . ?
C28 C29 1.497(8) . ?
C28 C30 1.487(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
Cl3 C31 1.702(6) . ?
Cl4 C31 1.728(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 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
Ru1 P1 C6 C1 -47.5(3) . . . . ?
Ru1 P1 C6 C5 129.3(2) . . . . ?
Ru1 P1 C9 C10 -44.7(3) . . . . ?
Ru1 P1 C9 C14 134.0(3) . . . . ?
Ru1 P1 C15 C16 -11.4(3) . . . . ?
Ru1 P1 C15 C20 167.6(2) . . . . ?
Ru1 C21 C22 C23 54.0(3) . . . . ?
Ru1 C21 C26 C25 -54.6(3) . . . . ?
Ru1 C22 C23 C24 56.5(3) . . . . ?
Ru1 C23 C24 C25 53.3(3) . . . . ?
Ru1 C23 C24 C28 -120.3(4) . . . . ?
Ru1 C24 C25 C26 53.4(3) . . . . ?
Ru1 C24 C28 C29 -165.2(5) . . . . ?
Ru1 C24 C28 C30 65.4(8) . . . . ?
Ru1 C25 C26 C21 54.9(3) . . . . ?
P1 C9 C10 C11 179.9(3) . . . . ?
P1 C9 C14 C13 -179.7(3) . . . . ?
P1 C15 C16 C17 -179.9(3) . . . . ?
P1 C15 C20 C19 179.4(3) . . . . ?
Si1 C1 C2 C3 179.9(3) . . . . ?
Si1 C1 C6 P1 -2.9(4) . . . . ?
Si1 C1 C6 C5 -179.7(3) . . . . ?
O1 Si1 C1 C2 -159.3(3) . . . . ?
O1 Si1 C1 C6 20.3(3) . . . . ?
C1 Si1 O1 Ru1 23.2(2) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C1 C6 P1 176.6(3) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 P1 -176.7(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C6 P1 C9 C10 79.3(3) . . . . ?
C6 P1 C9 C14 -101.9(3) . . . . ?
C6 P1 C15 C16 -133.4(3) . . . . ?
C6 P1 C15 C20 45.7(3) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
C7 Si1 O1 Ru1 140.9(3) . . . . ?
C7 Si1 C1 C2 84.0(4) . . . . ?
C7 Si1 C1 C6 -96.5(4) . . . . ?
C8 Si1 O1 Ru1 -98.2(3) . . . . ?
C8 Si1 C1 C2 -39.3(4) . . . . ?
C8 Si1 C1 C6 140.3(4) . . . . ?
C9 P1 C6 C1 -173.2(3) . . . . ?
C9 P1 C6 C5 3.7(3) . . . . ?
C9 P1 C15 C16 116.5(3) . . . . ?
C9 P1 C15 C20 -64.5(3) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C10 C9 C14 C13 -0.9(5) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C12 C13 C14 C9 0.3(6) . . . . ?
C14 C9 C10 C11 1.1(5) . . . . ?
C15 P1 C6 C1 76.3(3) . . . . ?
C15 P1 C6 C5 -106.8(3) . . . . ?
C15 P1 C9 C10 -172.7(3) . . . . ?
C15 P1 C9 C14 6.1(3) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C16 C15 C20 C19 -1.6(5) . . . . ?
C16 C17 C18 C19 -1.5(7) . . . . ?
C17 C18 C19 C20 0.9(6) . . . . ?
C18 C19 C20 C15 0.6(6) . . . . ?
C20 C15 C16 C17 1.0(6) . . . . ?
C21 C22 C23 Ru1 -55.0(3) . . . . ?
C21 C22 C23 C24 1.6(5) . . . . ?
C22 C21 C26 Ru1 52.9(3) . . . . ?
C22 C21 C26 C25 -1.7(5) . . . . ?
C22 C23 C24 Ru1 -55.7(3) . . . . ?
C22 C23 C24 C25 -2.3(5) . . . . ?
C22 C23 C24 C28 -176.0(4) . . . . ?
C23 C24 C25 Ru1 -52.2(3) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C23 C24 C28 C29 -81.8(7) . . . . ?
C23 C24 C28 C30 148.8(6) . . . . ?
C24 C25 C26 Ru1 -54.0(3) . . . . ?
C24 C25 C26 C21 0.8(5) . . . . ?
C25 C24 C28 C29 105.0(7) . . . . ?
C25 C24 C28 C30 -24.4(8) . . . . ?
C26 C21 C22 Ru1 -53.5(3) . . . . ?
C26 C21 C22 C23 0.5(5) . . . . ?
C27 C21 C22 Ru1 127.3(3) . . . . ?
C27 C21 C22 C23 -178.7(4) . . . . ?
C27 C21 C26 Ru1 -127.9(4) . . . . ?
C27 C21 C26 C25 177.5(4) . . . . ?
C28 C24 C25 Ru1 121.1(4) . . . . ?
C28 C24 C25 C26 174.5(4) . . . . ?
