#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:00:11 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704358.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_7704358
loop_
_publ_author_name
'Wiedmaier, Nicholas R.'
'Speth, Hansjörg'
'Leistikow, Georg'
'Eichele, Klaus'
'Schubert, Hartmut'
'Mayer, Hermann A.'
'Wesemann, Lars'
_publ_section_title
;
 Conformation controlled stepwise hydride shuffling from the metal to the
 ligand backbone.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7218
_journal_page_last               7227
_journal_paper_doi               10.1039/d0dt01431a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C31 H48 O2 P2 Ru'
_chemical_formula_weight         615.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-02-07 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                100.4810(10)
_cell_angle_beta                 106.2420(10)
_cell_angle_gamma                117.2990(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7759(2)
_cell_length_b                   12.0484(2)
_cell_length_c                   13.1386(2)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.56
_cell_volume                     1481.55(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35815
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.174
_diffrn_reflns_theta_min         1.733
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0201
_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)+(0.0214P)²+0.8875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5996
_reflns_number_total             6543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01431a2.cif
_cod_data_source_block           HFS294_0m
_cod_depositor_comments
'Adding full bibliography for 7704358--7704361.cif.'
_cod_original_cell_volume        1481.55(4)
_cod_database_code               7704358
_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   0.844
_shelx_estimated_absorpt_t_max   0.935
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.42061(2) 0.17076(2) 0.27465(2) 0.01021(4) Uani 1 1 d . . . . .
P1 P 0.66078(4) 0.30592(4) 0.31291(3) 0.01119(8) Uani 1 1 d . . . . .
P2 P 0.22001(4) -0.01945(4) 0.26363(3) 0.01122(8) Uani 1 1 d . . . . .
O1 O 0.37598(12) 0.38100(11) 0.39743(10) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.30050(13) 0.16755(13) 0.03601(10) 0.0301(3) Uani 1 1 d . . . . .
C1 C 0.51654(15) 0.15993(14) 0.44481(13) 0.0127(3) Uani 1 1 d . . . . .
C2 C 0.64772(15) 0.29251(14) 0.51703(13) 0.0131(3) Uani 1 1 d . . . . .
C3 C 0.75113(15) 0.32916(15) 0.46260(13) 0.0150(3) Uani 1 1 d . . . . .
H19 H 0.7898 0.2716 0.4651 0.018 Uiso 1 1 calc R U . . .
H20 H 0.8300 0.4237 0.5052 0.018 Uiso 1 1 calc R U . . .
C4 C 0.73575(15) 0.48324(14) 0.31359(13) 0.0136(3) Uani 1 1 d . . . . .
C5 C 0.89582(16) 0.57827(15) 0.38155(14) 0.0186(3) Uani 1 1 d . . . . .
H1 H 0.9249 0.6678 0.3792 0.028 Uiso 1 1 calc R U . . .
H2 H 0.9433 0.5441 0.3480 0.028 Uiso 1 1 calc R U . . .
H3 H 0.9212 0.5835 0.4607 0.028 Uiso 1 1 calc R U . . .
C6 C 0.66812(17) 0.54237(15) 0.36991(14) 0.0196(3) Uani 1 1 d . . . . .
H6 H 0.7154 0.6385 0.3835 0.029 Uiso 1 1 calc R U . . .
H5 H 0.6773 0.5291 0.4425 0.029 Uiso 1 1 calc R U . . .
H4 H 0.5684 0.4973 0.3197 0.029 Uiso 1 1 calc R U . . .
C7 C 0.69486(16) 0.48059(15) 0.19122(13) 0.0185(3) Uani 1 1 d . . . . .
H7 H 0.5942 0.4141 0.1463 0.028 Uiso 1 1 calc R U . . .
H8 H 0.7487 0.4567 0.1575 0.028 Uiso 1 1 calc R U . . .
H9 H 0.7155 0.5693 0.1917 0.028 Uiso 1 1 calc R U . . .
C8 C 0.72627(16) 0.22099(15) 0.23024(14) 0.0173(3) Uani 1 1 d . . . . .
C9 C 0.63438(18) 0.16666(17) 0.10260(14) 0.0247(4) Uani 1 1 d . . . . .
H11 H 0.6426 0.2413 0.0784 0.037 Uiso 1 1 calc R U . . .
H10 H 0.5362 0.1046 0.0875 0.037 Uiso 1 1 calc R U . . .
H12 H 0.6655 0.1194 0.0602 0.037 Uiso 1 1 calc R U . . .
C10 C 0.71180(18) 0.10035(16) 0.26351(16) 0.0249(4) Uani 1 1 d . . . . .
H13 H 0.6188 0.0480 0.2632 0.037 Uiso 1 1 calc R U . . .
H15 H 0.7844 0.1327 0.3398 0.037 Uiso 1 1 calc R U . . .
H14 H 0.7231 0.0437 0.2087 0.037 Uiso 1 1 calc R U . . .
C11 C 0.88089(17) 0.31149(16) 0.25200(15) 0.0219(3) Uani 1 1 d . . . . .
H16 H 0.9104 0.2576 0.2154 0.033 Uiso 1 1 calc R U . . .
H18 H 0.9394 0.3530 0.3341 0.033 Uiso 1 1 calc R U . . .
H17 H 0.8915 0.3816 0.2204 0.033 Uiso 1 1 calc R U . . .
C12 C 0.68629(15) 0.38204(15) 0.61726(13) 0.0149(3) Uani 1 1 d . . . . .
H46 H 0.7721 0.4648 0.6402 0.018 Uiso 1 1 calc R U . . .
H47 H 0.5419(18) 0.0976(17) 0.4215(15) 0.016(4) Uiso 1 1 d . . . . .
H48 H 0.444(2) 0.0592(19) 0.2217(17) 0.032(5) Uiso 1 1 d . . . . .
C13 C 0.62146(16) 0.37671(15) 0.69817(13) 0.0151(3) Uani 1 1 d . . . . .
C14 C 0.49373(15) 0.26619(15) 0.68491(13) 0.0148(3) Uani 1 1 d . . . . .
C15 C 0.45233(16) 0.27345(16) 0.77471(14) 0.0186(3) Uani 1 1 d . . . . .
H24 H 0.3674 0.1989 0.7669 0.022 Uiso 1 1 calc R U . . .
C16 C 0.53011(18) 0.38492(17) 0.87455(14) 0.0219(3) Uani 1 1 d . . . . .
H23 H 0.4992 0.3861 0.9340 0.026 Uiso 1 1 calc R U . . .
C17 C 0.65322(18) 0.49436(17) 0.88640(14) 0.0237(4) Uani 1 1 d . . . . .
H22 H 0.7071 0.5723 0.9536 0.028 Uiso 1 1 calc R U . . .
C18 C 0.69730(17) 0.48925(16) 0.79917(14) 0.0198(3) Uani 1 1 d . . . . .
H21 H 0.7822 0.5649 0.8082 0.024 Uiso 1 1 calc R U . . .
C19 C 0.39913(15) 0.14140(15) 0.58463(13) 0.0145(3) Uani 1 1 d . . . . .
H25 H 0.3159 0.0803 0.5899 0.017 Uiso 1 1 calc R U . . .
C20 C 0.40684(15) 0.09641(14) 0.48694(12) 0.0127(3) Uani 1 1 d . . . . .
C21 C 0.28568(15) -0.04005(14) 0.39971(12) 0.0139(3) Uani 1 1 d . . . . .
H44 H 0.2097 -0.0776 0.4258 0.017 Uiso 1 1 calc R U . . .
H45 H 0.3178 -0.1025 0.3895 0.017 Uiso 1 1 calc R U . . .
C22 C 0.06723(15) -0.00109(15) 0.26109(13) 0.0149(3) Uani 1 1 d . . . . .
C23 C 0.04191(16) 0.06534(16) 0.17494(14) 0.0184(3) Uani 1 1 d . . . . .
H27 H 0.0230 0.0108 0.0999 0.028 Uiso 1 1 calc R U . . .
H26 H 0.1255 0.1551 0.1998 0.028 Uiso 1 1 calc R U . . .
H28 H -0.0389 0.0724 0.1702 0.028 Uiso 1 1 calc R U . . .
C24 C -0.07209(16) -0.13075(16) 0.23106(15) 0.0220(3) Uani 1 1 d . . . . .
H31 H -0.1413 -0.1093 0.2372 0.033 Uiso 1 1 calc R U . . .
H29 H -0.0574 -0.1758 0.2838 0.033 Uiso 1 1 calc R U . . .
H30 H -0.1066 -0.1900 0.1530 0.033 Uiso 1 1 calc R U . . .
C25 C 0.10761(17) 0.09123(16) 0.38030(14) 0.0192(3) Uani 1 1 d . . . . .
H32 H 0.0409 0.1193 0.3757 0.029 Uiso 1 1 calc R U . . .
H34 H 0.2026 0.1704 0.4082 0.029 Uiso 1 1 calc R U . . .
H33 H 0.1050 0.0426 0.4327 0.029 Uiso 1 1 calc R U . . .
C26 C 0.14960(15) -0.18709(14) 0.15276(13) 0.0152(3) Uani 1 1 d . . . . .
C27 C 0.05957(17) -0.30768(15) 0.18127(14) 0.0194(3) Uani 1 1 d . . . . .
H37 H -0.0240 -0.3086 0.1814 0.029 Uiso 1 1 calc R U . . .
H35 H 0.1148 -0.3000 0.2565 0.029 Uiso 1 1 calc R U . . .
H36 H 0.0308 -0.3910 0.1240 0.029 Uiso 1 1 calc R U . . .
C28 C 0.06642(17) -0.19739(16) 0.03500(13) 0.0201(3) Uani 1 1 d . . . . .
H38 H 0.1235 -0.1179 0.0199 0.030 Uiso 1 1 calc R U . . .
H39 H -0.0200 -0.2029 0.0325 0.030 Uiso 1 1 calc R U . . .
H40 H 0.0425 -0.2779 -0.0229 0.030 Uiso 1 1 calc R U . . .
C29 C 0.27407(17) -0.19672(15) 0.14846(14) 0.0193(3) Uani 1 1 d . . . . .
H43 H 0.2391 -0.2879 0.1007 0.029 Uiso 1 1 calc R U . . .
H42 H 0.3380 -0.1753 0.2256 0.029 Uiso 1 1 calc R U . . .
H41 H 0.3245 -0.1330 0.1163 0.029 Uiso 1 1 calc R U . . .
C30 C 0.39460(15) 0.30447(14) 0.35274(13) 0.0152(3) Uani 1 1 d . . . . .
C31 C 0.34531(16) 0.16914(15) 0.12667(14) 0.0182(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 0.0033 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'
O O 0.0106 0.0060 '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
C31 Ru1 C30 96.90(7) . . ?
C31 Ru1 C1 174.65(6) . . ?
C30 Ru1 C1 88.42(6) . . ?
C31 Ru1 P2 98.55(5) . . ?
C30 Ru1 P2 96.99(4) . . ?
C1 Ru1 P2 81.34(4) . . ?
C31 Ru1 P1 97.58(5) . . ?
C30 Ru1 P1 100.14(4) . . ?
C1 Ru1 P1 80.81(4) . . ?
P2 Ru1 P1 154.808(14) . . ?
C31 Ru1 H48 88.2(7) . . ?
C30 Ru1 H48 174.7(7) . . ?
C1 Ru1 H48 86.5(7) . . ?
P2 Ru1 H48 80.8(7) . . ?
P1 Ru1 H48 80.5(7) . . ?
C3 P1 C4 104.05(7) . . ?
C3 P1 C8 104.50(7) . . ?
C4 P1 C8 108.87(7) . . ?
C3 P1 Ru1 102.96(5) . . ?
C4 P1 Ru1 119.67(5) . . ?
C8 P1 Ru1 114.84(5) . . ?
C21 P2 C26 103.19(7) . . ?
C21 P2 C22 105.76(7) . . ?
C26 P2 C22 109.12(7) . . ?
C21 P2 Ru1 102.95(5) . . ?
C26 P2 Ru1 117.66(5) . . ?
C22 P2 Ru1 116.34(5) . . ?
C2 C1 C20 120.79(13) . . ?
C2 C1 Ru1 107.86(9) . . ?
C20 C1 Ru1 110.08(9) . . ?
C2 C1 H47 108.2(10) . . ?
C20 C1 H47 108.2(10) . . ?
Ru1 C1 H47 99.7(10) . . ?
C12 C2 C1 131.43(14) . . ?
C12 C2 C3 117.18(13) . . ?
C1 C2 C3 111.38(13) . . ?
C2 C3 P1 109.50(10) . . ?
C2 C3 H19 109.8 . . ?
P1 C3 H19 109.8 . . ?
C2 C3 H20 109.8 . . ?
P1 C3 H20 109.8 . . ?
H19 C3 H20 108.2 . . ?
C6 C4 C7 108.08(13) . . ?
C6 C4 C5 106.85(12) . . ?
C7 C4 C5 109.59(12) . . ?
C6 C4 P1 106.95(10) . . ?
C7 C4 P1 110.10(10) . . ?
C5 C4 P1 114.98(10) . . ?
C4 C5 H1 109.5 . . ?
C4 C5 H2 109.5 . . ?
H1 C5 H2 109.5 . . ?
C4 C5 H3 109.5 . . ?
H1 C5 H3 109.5 . . ?
H2 C5 H3 109.5 . . ?
C4 C6 H6 109.5 . . ?
C4 C6 H5 109.5 . . ?
H6 C6 H5 109.5 . . ?
C4 C6 H4 109.5 . . ?
H6 C6 H4 109.5 . . ?
H5 C6 H4 109.5 . . ?
C4 C7 H7 109.5 . . ?
C4 C7 H8 109.5 . . ?
H7 C7 H8 109.5 . . ?
C4 C7 H9 109.5 . . ?
H7 C7 H9 109.5 . . ?
H8 C7 H9 109.5 . . ?
C9 C8 C11 109.05(13) . . ?
C9 C8 C10 107.46(13) . . ?
C11 C8 C10 106.96(13) . . ?
C9 C8 P1 109.51(11) . . ?
C11 C8 P1 114.42(10) . . ?
C10 C8 P1 109.19(11) . . ?
C8 C9 H11 109.5 . . ?
C8 C9 H10 109.5 . . ?
H11 C9 H10 109.5 . . ?
C8 C9 H12 109.5 . . ?
H11 C9 H12 109.5 . . ?
H10 C9 H12 109.5 . . ?
C8 C10 H13 109.5 . . ?
C8 C10 H15 109.5 . . ?
H13 C10 H15 109.5 . . ?
C8 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
H15 C10 H14 109.5 . . ?
C8 C11 H16 109.5 . . ?
C8 C11 H18 109.5 . . ?
H16 C11 H18 109.5 . . ?
C8 C11 H17 109.5 . . ?
H16 C11 H17 109.5 . . ?
H18 C11 H17 109.5 . . ?
C2 C12 C13 132.40(14) . . ?
C2 C12 H46 113.8 . . ?
C13 C12 H46 113.8 . . ?
C18 C13 C14 118.06(14) . . ?
C18 C13 C12 116.37(14) . . ?
C14 C13 C12 125.49(14) . . ?
C15 C14 C13 118.19(14) . . ?
C15 C14 C19 116.02(14) . . ?
C13 C14 C19 125.78(14) . . ?
C16 C15 C14 122.73(15) . . ?
C16 C15 H24 118.6 . . ?
C14 C15 H24 118.6 . . ?
C17 C16 C15 119.09(15) . . ?
C17 C16 H23 120.5 . . ?
C15 C16 H23 120.5 . . ?
C16 C17 C18 119.33(15) . . ?
C16 C17 H22 120.3 . . ?
C18 C17 H22 120.3 . . ?
C17 C18 C13 122.56(15) . . ?
C17 C18 H21 118.7 . . ?
C13 C18 H21 118.7 . . ?
C20 C19 C14 132.84(14) . . ?
C20 C19 H25 113.6 . . ?
C14 C19 H25 113.6 . . ?
C19 C20 C1 130.77(14) . . ?
C19 C20 C21 118.29(13) . . ?
C1 C20 C21 110.93(12) . . ?
C20 C21 P2 108.26(10) . . ?
C20 C21 H44 110.0 . . ?
P2 C21 H44 110.0 . . ?
C20 C21 H45 110.0 . . ?
P2 C21 H45 110.0 . . ?
H44 C21 H45 108.4 . . ?
C24 C22 C23 108.33(12) . . ?
C24 C22 C25 106.26(13) . . ?
C23 C22 C25 108.78(12) . . ?
C24 C22 P2 116.22(11) . . ?
C23 C22 P2 108.30(10) . . ?
C25 C22 P2 108.76(10) . . ?
C22 C23 H27 109.5 . . ?
C22 C23 H26 109.5 . . ?
H27 C23 H26 109.5 . . ?
C22 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
H26 C23 H28 109.5 . . ?
C22 C24 H31 109.5 . . ?
C22 C24 H29 109.5 . . ?
H31 C24 H29 109.5 . . ?
C22 C24 H30 109.5 . . ?
H31 C24 H30 109.5 . . ?
H29 C24 H30 109.5 . . ?
C22 C25 H32 109.5 . . ?
C22 C25 H34 109.5 . . ?
H32 C25 H34 109.5 . . ?
C22 C25 H33 109.5 . . ?
H32 C25 H33 109.5 . . ?
H34 C25 H33 109.5 . . ?
C28 C26 C29 107.77(13) . . ?
C28 C26 C27 110.60(12) . . ?
C29 C26 C27 106.23(12) . . ?
C28 C26 P2 110.19(10) . . ?
C29 C26 P2 108.93(10) . . ?
C27 C26 P2 112.90(11) . . ?
C26 C27 H37 109.5 . . ?
C26 C27 H35 109.5 . . ?
H37 C27 H35 109.5 . . ?
C26 C27 H36 109.5 . . ?
H37 C27 H36 109.5 . . ?
H35 C27 H36 109.5 . . ?
C26 C28 H38 109.5 . . ?
C26 C28 H39 109.5 . . ?
H38 C28 H39 109.5 . . ?
C26 C28 H40 109.5 . . ?
H38 C28 H40 109.5 . . ?
H39 C28 H40 109.5 . . ?
C26 C29 H43 109.5 . . ?
C26 C29 H42 109.5 . . ?
H43 C29 H42 109.5 . . ?
C26 C29 H41 109.5 . . ?
H43 C29 H41 109.5 . . ?
H42 C29 H41 109.5 . . ?
O1 C30 Ru1 178.40(13) . . ?
O2 C31 Ru1 179.05(15) . . ?
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 C31 1.8901(16) . ?
Ru1 C30 1.9415(16) . ?
Ru1 C1 2.2627(15) . ?
Ru1 P2 2.3613(4) . ?
Ru1 P1 2.3633(4) . ?
Ru1 H48 1.571(19) . ?
P1 C3 1.8531(15) . ?
P1 C4 1.8981(14) . ?
P1 C8 1.9000(16) . ?
P2 C21 1.8495(15) . ?
P2 C26 1.8992(15) . ?
P2 C22 1.9029(15) . ?
O1 C30 1.1417(19) . ?
O2 C31 1.153(2) . ?
C1 C2 1.484(2) . ?
C1 C20 1.486(2) . ?
C1 H47 0.958(17) . ?
C2 C12 1.343(2) . ?
C2 C3 1.516(2) . ?
C3 H19 0.9900 . ?
C3 H20 0.9900 . ?
C4 C6 1.532(2) . ?
C4 C7 1.534(2) . ?
C4 C5 1.539(2) . ?
C5 H1 0.9800 . ?
C5 H2 0.9800 . ?
C5 H3 0.9800 . ?
C6 H6 0.9800 . ?
C6 H5 0.9800 . ?
C6 H4 0.9800 . ?
C7 H7 0.9800 . ?
C7 H8 0.9800 . ?
C7 H9 0.9800 . ?
C8 C9 1.532(2) . ?
C8 C11 1.536(2) . ?
C8 C10 1.542(2) . ?
C9 H11 0.9800 . ?
C9 H10 0.9800 . ?
C9 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H15 0.9800 . ?
C10 H14 0.9800 . ?
C11 H16 0.9800 . ?
C11 H18 0.9800 . ?
C11 H17 0.9800 . ?
C12 C13 1.467(2) . ?
C12 H46 0.9500 . ?
C13 C18 1.403(2) . ?
C13 C14 1.414(2) . ?
C14 C15 1.400(2) . ?
C14 C19 1.469(2) . ?
C15 C16 1.386(2) . ?
C15 H24 0.9500 . ?
C16 C17 1.382(2) . ?
C16 H23 0.9500 . ?
C17 C18 1.387(2) . ?
C17 H22 0.9500 . ?
C18 H21 0.9500 . ?
C19 C20 1.344(2) . ?
C19 H25 0.9500 . ?
C20 C21 1.517(2) . ?
C21 H44 0.9900 . ?
C21 H45 0.9900 . ?
C22 C24 1.533(2) . ?
C22 C23 1.540(2) . ?
C22 C25 1.543(2) . ?
C23 H27 0.9800 . ?
C23 H26 0.9800 . ?
C23 H28 0.9800 . ?
C24 H31 0.9800 . ?
C24 H29 0.9800 . ?
C24 H30 0.9800 . ?
C25 H32 0.9800 . ?
C25 H34 0.9800 . ?
C25 H33 0.9800 . ?
C26 C28 1.530(2) . ?
C26 C29 1.538(2) . ?
C26 C27 1.543(2) . ?
C27 H37 0.9800 . ?
C27 H35 0.9800 . ?
C27 H36 0.9800 . ?
C28 H38 0.9800 . ?
C28 H39 0.9800 . ?
C28 H40 0.9800 . ?
C29 H43 0.9800 . ?
C29 H42 0.9800 . ?
C29 H41 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
C20 C1 C2 C12 -8.4(2) . . . . ?
Ru1 C1 C2 C12 119.29(16) . . . . ?
C20 C1 C2 C3 172.97(12) . . . . ?
Ru1 C1 C2 C3 -59.30(13) . . . . ?
C12 C2 C3 P1 -129.11(12) . . . . ?
C1 C2 C3 P1 49.69(14) . . . . ?
C4 P1 C3 C2 109.03(11) . . . . ?
C8 P1 C3 C2 -136.83(10) . . . . ?
Ru1 P1 C3 C2 -16.51(11) . . . . ?
C3 P1 C4 C6 -74.85(11) . . . . ?
C8 P1 C4 C6 174.15(10) . . . . ?
Ru1 P1 C4 C6 39.27(12) . . . . ?
C3 P1 C4 C7 167.95(10) . . . . ?
C8 P1 C4 C7 56.96(12) . . . . ?
Ru1 P1 C4 C7 -77.92(11) . . . . ?
C3 P1 C4 C5 43.59(13) . . . . ?
C8 P1 C4 C5 -67.40(13) . . . . ?
Ru1 P1 C4 C5 157.72(9) . . . . ?
C3 P1 C8 C9 166.84(11) . . . . ?
C4 P1 C8 C9 -82.46(12) . . . . ?
Ru1 P1 C8 C9 54.82(11) . . . . ?
C3 P1 C8 C11 -70.39(13) . . . . ?
C4 P1 C8 C11 40.31(14) . . . . ?
Ru1 P1 C8 C11 177.59(10) . . . . ?
C3 P1 C8 C10 49.44(12) . . . . ?
C4 P1 C8 C10 160.13(11) . . . . ?
Ru1 P1 C8 C10 -62.59(12) . . . . ?
C1 C2 C12 C13 7.9(3) . . . . ?
C3 C2 C12 C13 -173.62(15) . . . . ?
C2 C12 C13 C18 176.61(16) . . . . ?
C2 C12 C13 C14 -0.2(3) . . . . ?
C18 C13 C14 C15 -2.0(2) . . . . ?
C12 C13 C14 C15 174.78(14) . . . . ?
C18 C13 C14 C19 178.72(14) . . . . ?
C12 C13 C14 C19 -4.5(2) . . . . ?
C13 C14 C15 C16 1.1(2) . . . . ?
C19 C14 C15 C16 -179.59(14) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 C16 C17 C18 -1.1(2) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C14 C13 C18 C17 1.5(2) . . . . ?
C12 C13 C18 C17 -175.62(15) . . . . ?
C15 C14 C19 C20 -176.37(16) . . . . ?
C13 C14 C19 C20 2.9(3) . . . . ?
C14 C19 C20 C1 -0.7(3) . . . . ?
C14 C19 C20 C21 -179.17(15) . . . . ?
C2 C1 C20 C19 3.4(2) . . . . ?
Ru1 C1 C20 C19 -123.35(15) . . . . ?
C2 C1 C20 C21 -178.07(12) . . . . ?
Ru1 C1 C20 C21 55.21(13) . . . . ?
C19 C20 C21 P2 124.18(13) . . . . ?
C1 C20 C21 P2 -54.58(14) . . . . ?
C26 P2 C21 C20 150.44(10) . . . . ?
C22 P2 C21 C20 -95.00(11) . . . . ?
Ru1 P2 C21 C20 27.54(10) . . . . ?
C21 P2 C26 C28 169.63(10) . . . . ?
C22 P2 C26 C28 57.52(12) . . . . ?
Ru1 P2 C26 C28 -77.87(11) . . . . ?
C21 P2 C26 C29 -72.34(11) . . . . ?
C22 P2 C26 C29 175.54(10) . . . . ?
Ru1 P2 C26 C29 40.15(12) . . . . ?
C21 P2 C26 C27 45.42(12) . . . . ?
C22 P2 C26 C27 -66.69(12) . . . . ?
Ru1 P2 C26 C27 157.91(9) . . . . ?
