#------------------------------------------------------------------------------
#$Date: 2021-09-07 02:12:00 +0300 (Tue, 07 Sep 2021) $
#$Revision: 268988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708226.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_7708226
loop_
_publ_author_name
'Trodden, Elizabeth C.'
'Delve, Matthew P.'
'Luz, Christian'
'Newland, Robert J.'
'Andresen, John M.'
'Mansell, Stephen M.'
_publ_section_title
;
 A ruthenium cis-dihydride with 2-phosphinophosphinine ligands
 catalyses the acceptorless dehydrogenation of benzyl alcohol.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02508b
_journal_year                    2021
_chemical_formula_moiety         'C42 H50 P4 Ru Si2'
_chemical_formula_sum            'C42 H50 P4 Ru Si2'
_chemical_formula_weight         835.95
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2021-08-19 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.1980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5408(5)
_cell_length_b                   10.5871(3)
_cell_length_c                   27.8908(9)
_cell_measurement_reflns_used    9260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.42
_cell_measurement_theta_min      3.27
_cell_volume                     4162.5(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Apex3, (Bruker 2019)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            129865
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.090
_diffrn_reflns_theta_min         3.269
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.263
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.5889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1184 before and 0.0647 after correction. The Ratio of minimum to maximum transmission is 0.7809. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+6.9737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8250
_reflns_number_total             8484
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02508b2.cif
_cod_data_source_block           8v00075_0m
_cod_database_code               7708226
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.678
_shelx_estimated_absorpt_t_min   0.451
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C25(H25), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C27(H27A,H27B,H27C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C)
;
_olex2_submission_original_sample_id Cl006
_olex2_submission_special_instructions 'No special instructions were received'
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 0.68245(2) 0.62980(2) 0.35061(2) 0.01259(4) Uani 1 1 d . . . . .
H1 H 0.7031(19) 0.570(3) 0.3029(10) 0.034(7) Uiso 1 1 d . . . . .
H2 H 0.691(2) 0.755(3) 0.3196(10) 0.042(8) Uiso 1 1 d . . . . .
P1 P 0.60451(3) 0.75904(5) 0.39281(2) 0.01476(10) Uani 1 1 d . . . . .
P2 P 0.52307(3) 0.63381(5) 0.31150(2) 0.01421(10) Uani 1 1 d . . . . .
P3 P 0.83911(3) 0.60934(5) 0.38665(2) 0.01440(10) Uani 1 1 d . . . . .
P4 P 0.71226(3) 0.43185(5) 0.39267(2) 0.01341(10) Uani 1 1 d . . . . .
Si1 Si 0.70600(4) 0.91496(6) 0.48481(2) 0.02206(12) Uani 1 1 d . . . . .
Si2 Si 0.99680(4) 0.79981(6) 0.36878(2) 0.02079(12) Uani 1 1 d . . . . .
C1 C 0.49419(14) 0.75915(19) 0.35065(7) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.42351(15) 0.8485(2) 0.34780(7) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.43600(15) 0.9419(2) 0.38479(8) 0.0231(4) Uani 1 1 d . . . . .
H3 H 0.3860 1.0008 0.3830 0.028 Uiso 1 1 calc R . . . .
C4 C 0.51613(15) 0.9545(2) 0.42383(8) 0.0216(4) Uani 1 1 d . . . . .
H4 H 0.5145 1.0203 0.4468 0.026 Uiso 1 1 calc R . . . .
C5 C 0.59929(15) 0.8809(2) 0.43324(7) 0.0182(4) Uani 1 1 d . . . . .
C6 C 0.33536(16) 0.8516(2) 0.30572(9) 0.0287(5) Uani 1 1 d . . . . .
H6A H 0.3494 0.8948 0.2773 0.043 Uiso 1 1 calc GR . . . .
H6B H 0.2849 0.8969 0.3162 0.043 Uiso 1 1 calc GR . . . .
H6C H 0.3146 0.7650 0.2964 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.48106(14) 0.6853(2) 0.24722(7) 0.0168(4) Uani 1 1 d . . . . .
C8 C 0.41079(15) 0.6219(2) 0.21299(7) 0.0196(4) Uani 1 1 d . . . . .
H8 H 0.3820 0.5489 0.2228 0.023 Uiso 1 1 calc R . . . .
C9 C 0.38241(15) 0.6647(2) 0.16439(8) 0.0235(5) Uani 1 1 d . . . . .
H9 H 0.3350 0.6203 0.1410 0.028 Uiso 1 1 calc R . . . .
C10 C 0.42329(16) 0.7720(2) 0.15020(8) 0.0281(5) Uani 1 1 d . . . . .
H10 H 0.4036 0.8013 0.1171 0.034 Uiso 1 1 calc R . . . .
C11 C 0.49267(17) 0.8366(3) 0.18405(9) 0.0325(6) Uani 1 1 d . . . . .
H11 H 0.5201 0.9108 0.1744 0.039 Uiso 1 1 calc R . . . .
C12 C 0.52216(16) 0.7925(2) 0.23237(8) 0.0268(5) Uani 1 1 d . . . . .
H12 H 0.5708 0.8359 0.2555 0.032 Uiso 1 1 calc R . . . .
C13 C 0.44856(14) 0.4976(2) 0.31505(7) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.36803(16) 0.5042(2) 0.33370(8) 0.0259(5) Uani 1 1 d . . . . .
H14 H 0.3492 0.5826 0.3448 0.031 Uiso 1 1 calc R . . . .
C15 C 0.31533(18) 0.3956(3) 0.33602(10) 0.0357(6) Uani 1 1 d . . . . .
H15 H 0.2605 0.4002 0.3487 0.043 Uiso 1 1 calc R . . . .
C16 C 0.34232(18) 0.2812(2) 0.31994(10) 0.0347(6) Uani 1 1 d . . . . .
H16 H 0.3058 0.2076 0.3214 0.042 Uiso 1 1 calc R . . . .
C17 C 0.42253(17) 0.2735(2) 0.30168(9) 0.0290(5) Uani 1 1 d . . . . .
H17 H 0.4411 0.1947 0.2907 0.035 Uiso 1 1 calc R . . . .
C18 C 0.47582(16) 0.3815(2) 0.29941(8) 0.0227(4) Uani 1 1 d . . . . .
H18 H 0.5311 0.3761 0.2871 0.027 Uiso 1 1 calc R . . . .
C19 C 0.69024(17) 1.0680(2) 0.51445(8) 0.0266(5) Uani 1 1 d . . . . .
H19A H 0.6923 1.1372 0.4914 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.7413 1.0789 0.5445 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.6289 1.0685 0.5231 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.7236(2) 0.7857(3) 0.53127(10) 0.0490(8) Uani 1 1 d . . . . .
H20A H 0.6744 0.7906 0.5497 0.073 Uiso 1 1 calc GR . . . .
H20B H 0.7862 0.7944 0.5542 0.073 Uiso 1 1 calc GR . . . .
H20C H 0.7195 0.7040 0.5144 0.073 Uiso 1 1 calc GR . . . .
C21 C 0.81264(17) 0.9238(3) 0.45873(11) 0.0402(7) Uani 1 1 d . . . . .
H21A H 0.8243 0.8408 0.4458 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.8680 0.9491 0.4848 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.8015 0.9861 0.4319 0.060 Uiso 1 1 calc GR . . . .
C22 C 0.84041(14) 0.46192(19) 0.41369(7) 0.0153(4) Uani 1 1 d . . . . .
C23 C 0.92017(15) 0.39412(19) 0.43695(7) 0.0170(4) Uani 1 1 d . . . . .
C24 C 1.00925(14) 0.4517(2) 0.44266(7) 0.0188(4) Uani 1 1 d . . . . .
H24 H 1.0632 0.4076 0.4613 0.023 Uiso 1 1 calc R . . . .
C25 C 1.02426(14) 0.5685(2) 0.42309(7) 0.0191(4) Uani 1 1 d . . . . .
H25 H 1.0885 0.5951 0.4291 0.023 Uiso 1 1 calc R . . . .
C26 C 0.95616(14) 0.6526(2) 0.39535(7) 0.0171(4) Uani 1 1 d . . . . .
C27 C 0.91422(16) 0.2609(2) 0.45479(8) 0.0237(4) Uani 1 1 d . . . . .
H27A H 0.9169 0.2016 0.4282 0.036 Uiso 1 1 calc GR . . . .
H27B H 0.8544 0.2495 0.4645 0.036 Uiso 1 1 calc GR . . . .
H27C H 0.9675 0.2448 0.4833 0.036 Uiso 1 1 calc GR . . . .
C28 C 0.66792(14) 0.39882(18) 0.44721(7) 0.0160(4) Uani 1 1 d . . . . .
C29 C 0.57262(15) 0.3664(2) 0.44173(8) 0.0214(4) Uani 1 1 d . . . . .
H29 H 0.5324 0.3551 0.4096 0.026 Uiso 1 1 calc R . . . .
C30 C 0.53662(16) 0.3507(2) 0.48303(8) 0.0263(5) Uani 1 1 d . . . . .
H30 H 0.4723 0.3265 0.4790 0.032 Uiso 1 1 calc R . . . .
C31 C 0.59343(17) 0.3701(2) 0.53014(8) 0.0257(5) Uani 1 1 d . . . . .
H31 H 0.5684 0.3588 0.5583 0.031 Uiso 1 1 calc R . . . .
C32 C 0.68705(16) 0.4059(2) 0.53586(8) 0.0236(5) Uani 1 1 d . . . . .
H32 H 0.7261 0.4212 0.5680 0.028 Uiso 1 1 calc R . . . .
C33 C 0.72430(15) 0.4198(2) 0.49467(7) 0.0196(4) Uani 1 1 d . . . . .
H33 H 0.7888 0.4437 0.4990 0.023 Uiso 1 1 calc R . . . .
C34 C 0.70512(14) 0.28349(19) 0.35818(7) 0.0163(4) Uani 1 1 d . . . . .
C35 C 0.74913(16) 0.2836(2) 0.31895(8) 0.0246(5) Uani 1 1 d . . . . .
H35 H 0.7821 0.3569 0.3127 0.030 Uiso 1 1 calc R . . . .
C36 C 0.74528(18) 0.1787(2) 0.28904(9) 0.0282(5) Uani 1 1 d . . . . .
H36 H 0.7770 0.1792 0.2631 0.034 Uiso 1 1 calc R . . . .
C37 C 0.69523(17) 0.0729(2) 0.29695(8) 0.0263(5) Uani 1 1 d . . . . .
H37 H 0.6916 0.0012 0.2761 0.032 Uiso 1 1 calc R . . . .
C38 C 0.65053(18) 0.0718(2) 0.33536(8) 0.0278(5) Uani 1 1 d . . . . .
H38 H 0.6156 -0.0006 0.3407 0.033 Uiso 1 1 calc R . . . .
C39 C 0.65643(16) 0.1764(2) 0.36636(8) 0.0228(4) Uani 1 1 d . . . . .
H39 H 0.6269 0.1742 0.3932 0.027 Uiso 1 1 calc R . . . .
C40 C 1.0405(2) 0.9159(3) 0.41972(10) 0.0393(6) Uani 1 1 d . . . . .
H40A H 0.9878 0.9415 0.4338 0.059 Uiso 1 1 calc GR . . . .
H40B H 1.0661 0.9902 0.4066 0.059 Uiso 1 1 calc GR . . . .
H40C H 1.0903 0.8767 0.4456 0.059 Uiso 1 1 calc GR . . . .
C41 C 1.0985(2) 0.7548(3) 0.34253(12) 0.0461(7) Uani 1 1 d . . . . .
H41A H 1.1522 0.7284 0.3693 0.069 Uiso 1 1 calc GR . . . .
H41B H 1.1172 0.8275 0.3253 0.069 Uiso 1 1 calc GR . . . .
H41C H 1.0796 0.6849 0.3192 0.069 Uiso 1 1 calc GR . . . .
C42 C 0.90004(18) 0.8704(3) 0.32077(10) 0.0414(7) Uani 1 1 d . . . . .
H42A H 0.8809 0.8115 0.2930 0.062 Uiso 1 1 calc GR . . . .
H42B H 0.9221 0.9494 0.3091 0.062 Uiso 1 1 calc GR . . . .
H42C H 0.8457 0.8878 0.3347 0.062 Uiso 1 1 calc GR . . . .
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'
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
H1 Ru1 H2 79.4(14) . . ?
P1 Ru1 H1 154.6(10) . . ?
P1 Ru1 H2 84.2(10) . . ?
P1 Ru1 P2 70.372(18) . . ?
P1 Ru1 P4 109.048(18) . . ?
P2 Ru1 H1 89.1(10) . . ?
P2 Ru1 H2 86.2(10) . . ?
P2 Ru1 P4 106.772(18) . . ?
P3 Ru1 H1 87.6(10) . . ?
P3 Ru1 H2 96.5(10) . . ?
P3 Ru1 P1 113.693(18) . . ?
P3 Ru1 P2 175.264(19) . . ?
P3 Ru1 P4 69.902(17) . . ?
P4 Ru1 H1 90.9(10) . . ?
P4 Ru1 H2 163.8(10) . . ?
C1 P1 Ru1 98.29(7) . . ?
C5 P1 Ru1 153.18(7) . . ?
C5 P1 C1 105.05(10) . . ?
C1 P2 Ru1 94.71(6) . . ?
C7 P2 Ru1 121.61(7) . . ?
C7 P2 C1 107.34(9) . . ?
C13 P2 Ru1 120.11(7) . . ?
C13 P2 C1 108.35(9) . . ?
C13 P2 C7 103.25(9) . . ?
C22 P3 Ru1 100.48(7) . . ?
C26 P3 Ru1 152.83(7) . . ?
C26 P3 C22 105.90(10) . . ?
C22 P4 Ru1 92.99(6) . . ?
C28 P4 Ru1 121.24(6) . . ?
C28 P4 C22 107.75(9) . . ?
C28 P4 C34 106.70(9) . . ?
C34 P4 Ru1 120.96(7) . . ?
C34 P4 C22 103.79(9) . . ?
C19 Si1 C5 109.88(10) . . ?
C19 Si1 C20 110.03(13) . . ?
C19 Si1 C21 109.51(12) . . ?
C20 Si1 C5 109.88(11) . . ?
C20 Si1 C21 108.81(16) . . ?
C21 Si1 C5 108.70(11) . . ?
C40 Si2 C26 109.04(10) . . ?
C41 Si2 C26 107.39(11) . . ?
C41 Si2 C40 108.19(14) . . ?
C42 Si2 C26 111.33(10) . . ?
C42 Si2 C40 109.99(14) . . ?
C42 Si2 C41 110.81(14) . . ?
P1 C1 P2 95.40(10) . . ?
C2 C1 P1 125.97(16) . . ?
C2 C1 P2 137.40(16) . . ?
C1 C2 C3 118.49(19) . . ?
C1 C2 C6 122.40(19) . . ?
C3 C2 C6 119.08(19) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 C2 125.0(2) . . ?
C4 C3 H3 117.5 . . ?
C3 C4 H4 116.3 . . ?
C3 C4 C5 127.5(2) . . ?
C5 C4 H4 116.3 . . ?
P1 C5 Si1 118.96(12) . . ?
C4 C5 P1 117.70(16) . . ?
C4 C5 Si1 123.24(16) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P2 122.83(16) . . ?
C8 C7 C12 119.14(19) . . ?
C12 C7 P2 118.03(16) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 P2 123.07(18) . . ?
C18 C13 P2 117.56(16) . . ?
C18 C13 C14 119.4(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P3 C22 P4 96.62(10) . . ?
C23 C22 P3 126.20(16) . . ?
C23 C22 P4 136.66(16) . . ?
C22 C23 C24 118.13(19) . . ?
C22 C23 C27 122.14(19) . . ?
C24 C23 C27 119.70(19) . . ?
C23 C24 H24 117.6 . . ?
C25 C24 C23 124.80(19) . . ?
C25 C24 H24 117.6 . . ?
C24 C25 H25 115.9 . . ?
C24 C25 C26 128.27(19) . . ?
C26 C25 H25 115.9 . . ?
P3 C26 Si2 124.07(12) . . ?
C25 C26 P3 116.42(15) . . ?
C25 C26 Si2 119.48(15) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P4 119.90(15) . . ?
C33 C28 P4 121.02(15) . . ?
C33 C28 C29 118.63(18) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.4(2) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C35 C34 P4 115.64(15) . . ?
C39 C34 P4 125.52(15) . . ?
C39 C34 C35 118.75(19) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 120.27(19) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 H1 1.57(3) . ?
Ru1 H2 1.60(3) . ?
Ru1 P1 2.2795(5) . ?
Ru1 P2 2.3071(5) . ?
Ru1 P3 2.2634(5) . ?
Ru1 P4 2.3889(5) . ?
P1 C1 1.741(2) . ?
P1 C5 1.727(2) . ?
P2 C1 1.832(2) . ?
P2 C7 1.830(2) . ?
P2 C13 1.821(2) . ?
P3 C22 1.731(2) . ?
P3 C26 1.721(2) . ?
P4 C22 1.839(2) . ?
P4 C28 1.826(2) . ?
P4 C34 1.831(2) . ?
Si1 C5 1.874(2) . ?
Si1 C19 1.858(2) . ?
Si1 C20 1.859(3) . ?
Si1 C21 1.870(3) . ?
Si2 C26 1.882(2) . ?
Si2 C40 1.868(3) . ?
Si2 C41 1.866(3) . ?
Si2 C42 1.846(3) . ?
C1 C2 1.384(3) . ?
C2 C3 1.408(3) . ?
C2 C6 1.511(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.389(3) . ?
C7 C12 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C13 C18 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.383(3) . ?
C23 C24 1.405(3) . ?
C23 C27 1.505(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.413(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.399(3) . ?
C28 C33 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(3) . ?
C34 C39 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(3) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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 C1 P2 9.36(8) . . . . ?
Ru1 P1 C1 C2 -159.81(17) . . . . ?
Ru1 P1 C5 Si1 -29.6(2) . . . . ?
Ru1 P1 C5 C4 146.75(14) . . . . ?
Ru1 P2 C1 P1 -9.18(8) . . . . ?
Ru1 P2 C1 C2 157.8(2) . . . . ?
Ru1 P2 C7 C8 136.20(15) . . . . ?
Ru1 P2 C7 C12 -43.5(2) . . . . ?
Ru1 P2 C13 C14 122.42(17) . . . . ?
Ru1 P2 C13 C18 -55.88(18) . . . . ?
Ru1 P3 C22 P4 0.03(8) . . . . ?
Ru1 P3 C22 C23 172.94(16) . . . . ?
Ru1 P3 C26 Si2 9.1(3) . . . . ?
Ru1 P3 C26 C25 -168.92(11) . . . . ?
Ru1 P4 C22 P3 -0.03(7) . . . . ?
Ru1 P4 C22 C23 -171.7(2) . . . . ?
Ru1 P4 C28 C29 78.11(18) . . . . ?
Ru1 P4 C28 C33 -94.16(17) . . . . ?
Ru1 P4 C34 C35 45.11(19) . . . . ?
Ru1 P4 C34 C39 -131.41(17) . . . . ?
P1 C1 C2 C3 -6.8(3) . . . . ?
P1 C1 C2 C6 171.28(17) . . . . ?
P2 C1 C2 C3 -170.74(18) . . . . ?
P2 C1 C2 C6 7.3(4) . . . . ?
P2 C7 C8 C9 -179.29(16) . . . . ?
P2 C7 C12 C11 -179.6(2) . . . . ?
P2 C13 C14 C15 -178.96(18) . . . . ?
P2 C13 C18 C17 179.30(17) . . . . ?
P3 C22 C23 C24 4.7(3) . . . . ?
P3 C22 C23 C27 -173.64(15) . . . . ?
P4 C22 C23 C24 174.39(16) . . . . ?
P4 C22 C23 C27 -3.9(3) . . . . ?
P4 C28 C29 C30 -175.00(17) . . . . ?
P4 C28 C33 C32 173.81(16) . . . . ?
P4 C34 C35 C36 -177.48(19) . . . . ?
P4 C34 C39 C38 175.45(18) . . . . ?
C1 P1 C5 Si1 -179.25(11) . . . . ?
C1 P1 C5 C4 -2.87(19) . . . . ?
C1 P2 C7 C8 -116.76(18) . . . . ?
C1 P2 C7 C12 63.55(19) . . . . ?
C1 P2 C13 C14 15.4(2) . . . . ?
C1 P2 C13 C18 -162.87(16) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 P1 -0.7(3) . . . . ?
C3 C4 C5 Si1 175.49(18) . . . . ?
C5 P1 C1 P2 176.03(9) . . . . ?
C5 P1 C1 C2 6.9(2) . . . . ?
C6 C2 C3 C4 -176.0(2) . . . . ?
C7 P2 C1 P1 -134.40(9) . . . . ?
C7 P2 C1 C2 32.6(2) . . . . ?
C7 P2 C13 C14 -98.20(19) . . . . ?
C7 P2 C13 C18 83.50(17) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C7 C12 C11 0.7(3) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C7 -1.3(4) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C13 P2 C1 P1 114.71(10) . . . . ?
C13 P2 C1 C2 -78.3(2) . . . . ?
C13 P2 C7 C8 -2.4(2) . . . . ?
C13 P2 C7 C12 177.91(18) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C13 C18 C17 0.9(3) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C13 -0.5(3) . . . . ?
C18 C13 C14 C15 -0.7(3) . . . . ?
C19 Si1 C5 P1 168.68(12) . . . . ?
C19 Si1 C5 C4 -7.5(2) . . . . ?
C20 Si1 C5 P1 -70.12(17) . . . . ?
C20 Si1 C5 C4 113.7(2) . . . . ?
C21 Si1 C5 P1 48.85(17) . . . . ?
C21 Si1 C5 C4 -127.32(19) . . . . ?
C22 P3 C26 Si2 174.90(12) . . . . ?
C22 P3 C26 C25 -3.15(18) . . . . ?
C22 P4 C28 C29 -176.92(16) . . . . ?
C22 P4 C28 C33 10.81(19) . . . . ?
C22 P4 C34 C35 -57.01(18) . . . . ?
C22 P4 C34 C39 126.47(19) . . . . ?
C22 C23 C24 C25 -5.5(3) . . . . ?
C23 C24 C25 C26 1.5(3) . . . . ?
C24 C25 C26 P3 3.1(3) . . . . ?
C24 C25 C26 Si2 -175.06(17) . . . . ?
C26 P3 C22 P4 -173.41(9) . . . . ?
C26 P3 C22 C23 -0.5(2) . . . . ?
C27 C23 C24 C25 172.84(19) . . . . ?
C28 P4 C22 P3 -124.22(9) . . . . ?
C28 P4 C22 C23 64.1(2) . . . . ?
C28 P4 C34 C35 -170.67(16) . . . . ?
C28 P4 C34 C39 12.8(2) . . . . ?
C28 C29 C30 C31 1.7(3) . . . . ?
C29 C28 C33 C32 1.4(3) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C31 C32 C33 -1.4(3) . . . . ?
C31 C32 C33 C28 0.5(3) . . . . ?
C33 C28 C29 C30 -2.5(3) . . . . ?
C34 P4 C22 P3 122.88(9) . . . . ?
C34 P4 C22 C23 -48.8(2) . . . . ?
C34 P4 C28 C29 -65.99(18) . . . . ?
C34 P4 C28 C33 121.74(17) . . . . ?
C34 C35 C36 C37 1.8(4) . . . . ?
C35 C34 C39 C38 -1.0(3) . . . . ?
C35 C36 C37 C38 -1.1(4) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 C34 1.6(4) . . . . ?
C39 C34 C35 C36 -0.7(3) . . . . ?
C40 Si2 C26 P3 107.81(16) . . . . ?
C40 Si2 C26 C25 -74.20(19) . . . . ?
C41 Si2 C26 P3 -135.18(16) . . . . ?
C41 Si2 C26 C25 42.8(2) . . . . ?
C42 Si2 C26 P3 -13.72(19) . . . . ?
C42 Si2 C26 C25 164.27(18) . . . . ?
