#------------------------------------------------------------------------------
#$Date: 2025-03-04 19:04:16 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 297980 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/32/1573244.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_1573244
loop_
_publ_author_name
'Saib, Asad'
'Goy, Roman'
'Medlock, Jonathan'
'Wüstenberg, Bettina'
'Kociok-Köhn, Gabriele'
'Lyall, Catherine L.'
'Lowe, John P.'
'Hintermair, Ulrich'
_publ_section_title
;
 Catalyst speciation and deactivation in the ruthenium-mediated
 transformation of ethynyl-β-ionol to α,β-unsaturated esters for
 vitamin A synthesis
;
_journal_issue                   2
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              355
_journal_page_last               375
_journal_paper_doi               10.1039/D4CY01032A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C34 H38 P2 Ru'
_chemical_formula_sum            'C34 H38 P2 Ru'
_chemical_formula_weight         609.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.7984(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.4141(3)
_cell_length_b                   13.33648(14)
_cell_length_c                   22.5810(3)
_cell_measurement_reflns_used    52659
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.1330
_cell_measurement_theta_min      3.3780
_cell_volume                     5943.81(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            85135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.275
_diffrn_reflns_theta_min         3.055
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.761
_exptl_crystal_size_mid          0.643
_exptl_crystal_size_min          0.397
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0165P)²+7.3888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7521
_reflns_number_total             8371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy01032a2.cif
_cod_data_source_block           e22uh2
_cod_depositor_comments
'Adding full bibliography for 1573241--1573249.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1573244
_shelx_shelxl_version_number     2018/3
_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   0.635
_shelx_estimated_absorpt_t_max   0.781
_oxdiff_exptl_absorpt_empirical_full_min 0.881
_oxdiff_exptl_absorpt_empirical_full_max 1.185
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
Ru Ru 0.44624(2) 0.67772(2) 0.60589(2) 0.01266(3) Uani 1 1 d . . . . .
P1 P 0.55642(2) 0.73227(2) 0.62710(2) 0.01439(6) Uani 1 1 d . . . . .
P2 P 0.43206(2) 0.79725(2) 0.67461(2) 0.01460(6) Uani 1 1 d . . . . .
C1 C 0.50737(6) 0.88003(10) 0.69374(6) 0.0204(3) Uani 1 1 d . . . . .
H1A H 0.500865 0.936070 0.664047 0.024 Uiso 1 1 calc R U . . .
H1B H 0.512479 0.908829 0.735077 0.024 Uiso 1 1 calc R U . . .
C2 C 0.57174(7) 0.82224(10) 0.69221(6) 0.0209(3) Uani 1 1 d . . . . .
H2A H 0.588201 0.785147 0.731155 0.025 Uiso 1 1 calc R U . . .
H2B H 0.607434 0.870321 0.688529 0.025 Uiso 1 1 calc R U . . .
C3 C 0.58754(6) 0.80195(10) 0.56944(6) 0.0178(2) Uani 1 1 d . . . . .
C4 C 0.57081(7) 0.90314(10) 0.55800(7) 0.0238(3) Uani 1 1 d . . . . .
H4 H 0.546192 0.937140 0.582381 0.029 Uiso 1 1 calc R U . . .
C5 C 0.58971(8) 0.95445(12) 0.51152(7) 0.0309(3) Uani 1 1 d . . . . .
H5 H 0.577649 1.022990 0.504227 0.037 Uiso 1 1 calc R U . . .
C6 C 0.62581(8) 0.90684(13) 0.47588(7) 0.0334(4) Uani 1 1 d . . . . .
H6 H 0.638857 0.942381 0.444258 0.040 Uiso 1 1 calc R U . . .
C7 C 0.64295(8) 0.80664(13) 0.48649(7) 0.0321(3) Uani 1 1 d . . . . .
H7 H 0.668014 0.773474 0.462173 0.038 Uiso 1 1 calc R U . . .
C8 C 0.62358(7) 0.75451(11) 0.53263(6) 0.0238(3) Uani 1 1 d . . . . .
H8 H 0.635071 0.685647 0.539157 0.029 Uiso 1 1 calc R U . . .
C9 C 0.62818(7) 0.64642(11) 0.65272(6) 0.0218(3) Uani 1 1 d . . . . .
C10 C 0.69323(8) 0.68439(14) 0.67812(7) 0.0334(4) Uani 1 1 d . . . . .
H10 H 0.700083 0.754764 0.682270 0.040 Uiso 1 1 calc R U . . .
C11 C 0.74774(9) 0.61961(19) 0.69724(8) 0.0509(6) Uani 1 1 d . . . . .
H11 H 0.791821 0.645942 0.714004 0.061 Uiso 1 1 calc R U . . .
C12 C 0.73839(11) 0.51778(19) 0.69211(8) 0.0578(7) Uani 1 1 d . . . . .
H12 H 0.775778 0.473891 0.706257 0.069 Uiso 1 1 calc R U . . .
C13 C 0.67495(12) 0.47910(15) 0.66651(8) 0.0500(6) Uani 1 1 d . . . . .
H13 H 0.668703 0.408561 0.662906 0.060 Uiso 1 1 calc R U . . .
C14 C 0.61946(9) 0.54352(11) 0.64571(7) 0.0310(3) Uani 1 1 d . . . . .
H14 H 0.576012 0.516724 0.626871 0.037 Uiso 1 1 calc R U . . .
C15 C 0.36264(6) 0.88840(10) 0.65296(6) 0.0172(2) Uani 1 1 d . . . . .
C16 C 0.36559(7) 0.98035(11) 0.68306(6) 0.0245(3) Uani 1 1 d . . . . .
H16 H 0.404391 0.996680 0.714972 0.029 Uiso 1 1 calc R U . . .
C17 C 0.31239(8) 1.04822(12) 0.66685(7) 0.0297(3) Uani 1 1 d . . . . .
H17 H 0.315032 1.110651 0.687581 0.036 Uiso 1 1 calc R U . . .
C18 C 0.25539(7) 1.02501(12) 0.62042(7) 0.0286(3) Uani 1 1 d . . . . .
H18 H 0.219175 1.071643 0.609046 0.034 Uiso 1 1 calc R U . . .
C19 C 0.25160(7) 0.93350(12) 0.59077(7) 0.0257(3) Uani 1 1 d . . . . .
H19 H 0.212421 0.917147 0.559275 0.031 Uiso 1 1 calc R U . . .
C20 C 0.30482(7) 0.86533(10) 0.60683(6) 0.0205(3) Uani 1 1 d . . . . .
H20 H 0.301743 0.802714 0.586237 0.025 Uiso 1 1 calc R U . . .
C21 C 0.42089(7) 0.76011(10) 0.75004(6) 0.0200(2) Uani 1 1 d . . . . .
C22 C 0.47580(8) 0.74653(13) 0.80068(7) 0.0326(3) Uani 1 1 d . . . . .
H22 H 0.520121 0.763145 0.797769 0.039 Uiso 1 1 calc R U . . .
C23 C 0.46650(10) 0.70883(16) 0.85561(7) 0.0431(4) Uani 1 1 d . . . . .
H23 H 0.504306 0.701585 0.890027 0.052 Uiso 1 1 calc R U . . .
C24 C 0.40280(10) 0.68205(13) 0.86022(7) 0.0385(4) Uani 1 1 d . . . . .
H24 H 0.396808 0.655266 0.897461 0.046 Uiso 1 1 calc R U . . .
C25 C 0.34762(9) 0.69431(13) 0.81043(7) 0.0330(3) Uani 1 1 d . . . . .
H25 H 0.303645 0.675555 0.813320 0.040 Uiso 1 1 calc R U . . .
C26 C 0.35660(7) 0.73417(11) 0.75606(6) 0.0249(3) Uani 1 1 d . . . . .
H26 H 0.318283 0.743909 0.722408 0.030 Uiso 1 1 calc R U . . .
C27 C 0.46528(8) 0.55949(10) 0.67854(6) 0.0241(3) Uani 1 1 d . . . . .
H27A H 0.5042(9) 0.5166(14) 0.6860(8) 0.029(5) Uiso 1 1 d . . . . .
H27B H 0.4592(9) 0.5874(13) 0.7142(8) 0.027(4) Uiso 1 1 d . . . . .
C28 C 0.40824(8) 0.53503(10) 0.63042(6) 0.0233(3) Uani 1 1 d . . . . .
C29 C 0.35255(7) 0.60203(11) 0.61824(7) 0.0236(3) Uani 1 1 d . . . . .
H29A H 0.3390(9) 0.6334(13) 0.6511(8) 0.027(4) Uiso 1 1 d . . . . .
H29B H 0.3156(9) 0.5895(13) 0.5850(8) 0.029(4) Uiso 1 1 d . . . . .
C30 C 0.40748(10) 0.44106(11) 0.59277(8) 0.0355(4) Uani 1 1 d . . . . .
H30A H 0.378805 0.451860 0.551293 0.053 Uiso 1 1 calc R U . . .
H30B H 0.389408 0.385151 0.611918 0.053 Uiso 1 1 calc R U . . .
H30C H 0.453720 0.425264 0.590690 0.053 Uiso 1 1 calc R U . . .
C31 C 0.41759(7) 0.78182(10) 0.52701(6) 0.0173(2) Uani 1 1 d . . . . .
H31A H 0.3795(8) 0.8256(12) 0.5220(7) 0.020(4) Uiso 1 1 d . . . . .
H31B H 0.4564(8) 0.8121(12) 0.5226(7) 0.019(4) Uiso 1 1 d . . . . .
C32 C 0.40469(6) 0.68177(10) 0.50682(6) 0.0186(2) Uani 1 1 d . . . . .
C33 C 0.46039(7) 0.61473(11) 0.51702(6) 0.0209(3) Uani 1 1 d . . . . .
H33A H 0.5033(10) 0.6381(14) 0.5125(8) 0.031(5) Uiso 1 1 d . . . . .
H33B H 0.4508(9) 0.5460(14) 0.5074(8) 0.028(4) Uiso 1 1 d . . . . .
C34 C 0.33350(7) 0.64943(13) 0.47618(7) 0.0291(3) Uani 1 1 d . . . . .
H34A H 0.324106 0.662077 0.432054 0.044 Uiso 1 1 calc R U . . .
H34B H 0.301507 0.687462 0.493226 0.044 Uiso 1 1 calc R U . . .
H34C H 0.328501 0.577670 0.483296 0.044 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'
P P 0.1023 0.0942 '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
C28 Ru C32 102.24(5) . . ?
C28 Ru C31 135.52(5) . . ?
C32 Ru C31 37.48(5) . . ?
C28 Ru C27 37.29(5) . . ?
C32 Ru C27 135.97(5) . . ?
C31 Ru C27 172.76(5) . . ?
C28 Ru C29 37.34(5) . . ?
C32 Ru C29 91.04(5) . . ?
C31 Ru C29 108.89(5) . . ?
C27 Ru C29 65.50(6) . . ?
C28 Ru C33 92.05(5) . . ?
C32 Ru C33 37.18(5) . . ?
C31 Ru C33 65.59(5) . . ?
C27 Ru C33 110.58(5) . . ?
C29 Ru C33 104.45(5) . . ?
C28 Ru P2 108.67(4) . . ?
C32 Ru P2 126.40(4) . . ?
C31 Ru P2 93.17(4) . . ?
C27 Ru P2 91.26(4) . . ?
C29 Ru P2 88.26(4) . . ?
C33 Ru P2 157.72(4) . . ?
C28 Ru P1 128.12(4) . . ?
C32 Ru P1 108.05(4) . . ?
C31 Ru P1 90.72(4) . . ?
C27 Ru P1 95.33(4) . . ?
C29 Ru P1 159.78(4) . . ?
C33 Ru P1 87.85(4) . . ?
P2 Ru P1 85.684(12) . . ?
C9 P1 C3 98.41(6) . . ?
C9 P1 C2 101.18(6) . . ?
C3 P1 C2 102.40(6) . . ?
C9 P1 Ru 121.97(5) . . ?
C3 P1 Ru 120.64(4) . . ?
C2 P1 Ru 109.10(4) . . ?
C15 P2 C21 98.90(6) . . ?
C15 P2 C1 101.87(6) . . ?
C21 P2 C1 103.66(6) . . ?
C15 P2 Ru 120.14(4) . . ?
C21 P2 Ru 120.34(4) . . ?
C1 P2 Ru 109.35(4) . . ?
C2 C1 P2 111.14(9) . . ?
C2 C1 H1A 109.4 . . ?
P2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 P1 111.73(9) . . ?
C1 C2 H2A 109.3 . . ?
P1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
P1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C8 C3 C4 117.93(12) . . ?
C8 C3 P1 121.52(10) . . ?
C4 C3 P1 120.36(10) . . ?
C5 C4 C3 120.87(14) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.55(15) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.49(14) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 120.24(15) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.91(14) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C14 C9 C10 119.02(14) . . ?
C14 C9 P1 120.86(12) . . ?
C10 C9 P1 120.09(12) . . ?
C11 C10 C9 120.24(18) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.12(16) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.23(19) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.88(18) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C20 C15 C16 118.73(12) . . ?
C20 C15 P2 120.08(10) . . ?
C16 C15 P2 121.17(10) . . ?
C17 C16 C15 120.69(13) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.13(14) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.64(13) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.41(13) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.39(13) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C26 117.82(13) . . ?
C22 C21 P2 121.99(11) . . ?
C26 C21 P2 119.84(10) . . ?
C21 C22 C23 120.84(16) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.37(16) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.77(15) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.90(16) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 121.26(14) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C28 C27 Ru 69.15(7) . . ?
C28 C27 H27A 118.7(11) . . ?
Ru C27 H27A 122.0(11) . . ?
C28 C27 H27B 119.7(11) . . ?
Ru C27 H27B 108.6(11) . . ?
H27A C27 H27B 112.1(15) . . ?
C27 C28 C29 117.81(13) . . ?
C27 C28 C30 120.78(14) . . ?
C29 C28 C30 121.40(14) . . ?
C27 C28 Ru 73.56(8) . . ?
C29 C28 Ru 73.74(8) . . ?
C30 C28 Ru 122.26(10) . . ?
C28 C29 Ru 68.92(8) . . ?
C28 C29 H29A 120.3(11) . . ?
Ru C29 H29A 109.0(11) . . ?
C28 C29 H29B 119.2(11) . . ?
Ru C29 H29B 121.4(11) . . ?
H29A C29 H29B 111.7(15) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Ru 69.93(7) . . ?
C32 C31 H31A 117.4(10) . . ?
Ru C31 H31A 121.2(10) . . ?
C32 C31 H31B 118.4(10) . . ?
Ru C31 H31B 107.8(10) . . ?
H31A C31 H31B 114.6(14) . . ?
C31 C32 C33 117.86(12) . . ?
C31 C32 C34 119.85(12) . . ?
C33 C32 C34 122.29(13) . . ?
C31 C32 Ru 72.59(7) . . ?
C33 C32 Ru 74.47(7) . . ?
C34 C32 Ru 122.78(9) . . ?
C32 C33 Ru 68.35(7) . . ?
C32 C33 H33A 119.6(11) . . ?
Ru C33 H33A 107.5(11) . . ?
C32 C33 H33B 117.5(11) . . ?
Ru C33 H33B 119.7(10) . . ?
H33A C33 H33B 115.4(15) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Ru C28 2.1794(13) . ?
Ru C32 2.1811(12) . ?
Ru C31 2.2158(12) . ?
Ru C27 2.2367(13) . ?
Ru C29 2.2422(13) . ?
Ru C33 2.2610(13) . ?
Ru P2 2.2941(3) . ?
Ru P1 2.2951(3) . ?
P1 C9 1.8327(13) . ?
P1 C3 1.8398(13) . ?
P1 C2 1.8612(13) . ?
P2 C15 1.8362(13) . ?
P2 C21 1.8430(13) . ?
P2 C1 1.8520(13) . ?
C1 C2 1.5313(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.3946(19) . ?
C3 C4 1.3999(18) . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.388(2) . ?
C9 C10 1.400(2) . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.3946(18) . ?
C15 C16 1.3958(19) . ?
C16 C17 1.389(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3919(19) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.3936(19) . ?
C21 C26 1.397(2) . ?
C22 C23 1.396(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.413(2) . ?
C27 H27A 0.959(18) . ?
C27 H27B 0.924(18) . ?
C28 C29 1.417(2) . ?
C28 C30 1.512(2) . ?
C29 H29A 0.951(18) . ?
C29 H29B 0.933(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.4129(19) . ?
C31 H31A 0.956(16) . ?
C31 H31B 0.917(17) . ?
C32 C33 1.4182(19) . ?
C32 C34 1.5045(18) . ?
C33 H33A 0.960(19) . ?
C33 H33B 0.951(18) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 P2 C1 C2 -160.70(9) . . . . ?
C21 P2 C1 C2 96.96(10) . . . . ?
Ru P2 C1 C2 -32.56(10) . . . . ?
P2 C1 C2 P1 39.97(12) . . . . ?
C9 P1 C2 C1 -160.09(10) . . . . ?
C3 P1 C2 C1 98.60(10) . . . . ?
Ru P1 C2 C1 -30.33(11) . . . . ?
C9 P1 C3 C8 37.10(12) . . . . ?
C2 P1 C3 C8 140.58(11) . . . . ?
Ru P1 C3 C8 -98.11(11) . . . . ?
C9 P1 C3 C4 -148.05(11) . . . . ?
C2 P1 C3 C4 -44.57(12) . . . . ?
Ru P1 C3 C4 76.73(11) . . . . ?
C8 C3 C4 C5 -0.1(2) . . . . ?
P1 C3 C4 C5 -175.15(11) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C6 C7 C8 C3 -0.8(2) . . . . ?
C4 C3 C8 C7 0.8(2) . . . . ?
P1 C3 C8 C7 175.72(11) . . . . ?
C3 P1 C9 C14 -118.19(12) . . . . ?
C2 P1 C9 C14 137.31(12) . . . . ?
Ru P1 C9 C14 16.20(14) . . . . ?
C3 P1 C9 C10 59.91(12) . . . . ?
C2 P1 C9 C10 -44.59(13) . . . . ?
Ru P1 C9 C10 -165.70(10) . . . . ?
C14 C9 C10 C11 -1.5(2) . . . . ?
P1 C9 C10 C11 -179.64(13) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C10 C9 C14 C13 2.8(2) . . . . ?
P1 C9 C14 C13 -179.04(11) . . . . ?
C12 C13 C14 C9 -2.0(2) . . . . ?
C21 P2 C15 C20 -108.59(11) . . . . ?
C1 P2 C15 C20 145.32(11) . . . . ?
Ru P2 C15 C20 24.42(12) . . . . ?
C21 P2 C15 C16 69.66(12) . . . . ?
C1 P2 C15 C16 -36.43(12) . . . . ?
Ru P2 C15 C16 -157.33(9) . . . . ?
C20 C15 C16 C17 -0.9(2) . . . . ?
P2 C15 C16 C17 -179.15(11) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C17 C18 C19 C20 -0.7(2) . . . . ?
C18 C19 C20 C15 0.0(2) . . . . ?
C16 C15 C20 C19 0.8(2) . . . . ?
P2 C15 C20 C19 179.09(10) . . . . ?
C15 P2 C21 C22 -138.44(13) . . . . ?
C1 P2 C21 C22 -33.82(14) . . . . ?
Ru P2 C21 C22 88.68(13) . . . . ?
C15 P2 C21 C26 48.53(12) . . . . ?
C1 P2 C21 C26 153.15(11) . . . . ?
Ru P2 C21 C26 -84.35(12) . . . . ?
C26 C21 C22 C23 -0.4(2) . . . . ?
P2 C21 C22 C23 -173.57(14) . . . . ?
C21 C22 C23 C24 1.6(3) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C21 1.6(2) . . . . ?
C22 C21 C26 C25 -1.2(2) . . . . ?
P2 C21 C26 C25 172.16(12) . . . . ?
Ru C27 C28 C29 -60.94(11) . . . . ?
Ru C27 C28 C30 118.17(13) . . . . ?
C27 C28 C29 Ru 60.84(11) . . . . ?
C30 C28 C29 Ru -118.26(13) . . . . ?
Ru C31 C32 C33 -61.11(10) . . . . ?
Ru C31 C32 C34 118.31(12) . . . . ?
C31 C32 C33 Ru 60.12(10) . . . . ?
C34 C32 C33 Ru -119.28(12) . . . . ?
