#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:33:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178625 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/36/4073621.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_4073621
loop_
_publ_author_name
'Benhamou, Laure'
'César, Vincent'
'Lugan, Noël'
'Lavigne, Guy'
_publ_section_title
;
 Snapshot of a Chelation-Assisted C−H/Alkyne Coupling:  A
 Ruthenium Complex Caught in the Act of C−C Bond Formation
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4673
_journal_paper_doi               10.1021/om7005003
_journal_volume                  26
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H40 O2 P2 Ru, 0.5(C6 H6)'
_chemical_formula_sum            'C55 H43 O2 P2 Ru'
_chemical_formula_weight         898.9
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-09-15T10:31:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.588(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   33.6265(15)
_cell_length_b                   12.5816(7)
_cell_length_c                   20.6793(10)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      31.96
_cell_measurement_theta_min      2.83
_cell_measurement_wavelength     0.71073
_cell_volume                     8748.4(8)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Xcalibur Oxford Diffraction'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46051
_diffrn_reflns_theta_full        32.14
_diffrn_reflns_theta_max         32.14
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.9330
_exptl_absorpt_correction_T_min  0.7597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. R.H. Blessing, Acta Cryst. (1995), A51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         14337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                7668
_reflns_number_total             14337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7005003-file002.cif
_cod_data_source_block           lb310506
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4073621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C100 C 0.0000 0.0507(4) 0.2500 0.093(3) Uani 1 2 d S . 1
H100 H 0.0000 -0.0233 0.2500 0.111 Uiso 1 2 d S A 1
C200 C 0.02363(13) 0.1108(5) 0.2074(2) 0.0895(16) Uani 1 1 d . B 1
H200 H 0.0396 0.0767 0.1774 0.107 Uiso 1 1 calc R B 1
C300 C 0.02289(13) 0.2167(4) 0.2102(2) 0.0763(14) Uani 1 1 d . B 1
H300 H 0.0391 0.2561 0.1831 0.092 Uiso 1 1 calc R B 1
C400 C 0.0000 0.2648(5) 0.2500 0.079(2) Uani 1 2 d S . 1
H400 H 0.0000 0.3389 0.2500 0.094 Uiso 1 2 d S C 1
C1 C 0.68176(9) 0.3047(2) 0.15242(14) 0.0324(7) Uani 1 1 d . D 1
C3 C 0.58500(8) 0.3953(2) 0.11251(14) 0.0261(6) Uani 1 1 d . D 1
C4 C 0.61273(8) 0.4706(2) 0.13777(14) 0.0264(6) Uani 1 1 d . D 1
C5 C 0.61697(8) 0.4657(2) 0.20767(14) 0.0276(6) Uani 1 1 d . D 1
C11 C 0.58890(8) 0.2763(2) 0.01901(14) 0.0281(6) Uani 1 1 d . D 1
C12 C 0.57667(8) 0.3738(2) 0.04229(14) 0.0262(6) Uani 1 1 d . D 1
C13 C 0.55525(8) 0.4419(2) 0.00300(15) 0.0330(7) Uani 1 1 d . D 1
H13 H 0.5469 0.5074 0.0187 0.040 Uiso 1 1 calc R D 1
C14 C 0.54618(9) 0.4123(2) -0.06007(15) 0.0380(7) Uani 1 1 d . D 1
H14 H 0.5320 0.4583 -0.0868 0.046 Uiso 1 1 calc R D 1
C15 C 0.55806(10) 0.3156(2) -0.08304(15) 0.0434(8) Uani 1 1 d . D 1
H15 H 0.5520 0.2962 -0.1254 0.052 Uiso 1 1 calc R D 1
C16 C 0.57892(10) 0.2469(2) -0.04365(15) 0.0397(8) Uani 1 1 d . D 1
H16 H 0.5864 0.1805 -0.0591 0.048 Uiso 1 1 calc R D 1
C21 C 0.58252(9) 0.0787(2) 0.08127(15) 0.0347(7) Uani 1 1 d . D 1
C22 C 0.55401(10) 0.0775(3) 0.12821(19) 0.0541(10) Uani 1 1 d . D 1
H22 H 0.5548 0.1290 0.1604 0.065 Uiso 1 1 calc R D 1
C23 C 0.52433(13) 0.0024(3) 0.1290(2) 0.0750(13) Uani 1 1 d . D 1
H23 H 0.5054 0.0036 0.1615 0.090 Uiso 1 1 calc R D 1
C24 C 0.52276(14) -0.0732(3) 0.0825(3) 0.0819(15) Uani 1 1 d . D 1
H24 H 0.5025 -0.1235 0.0827 0.098 Uiso 1 1 calc R D 1
C25 C 0.55065(17) -0.0762(3) 0.0354(3) 0.0855(15) Uani 1 1 d . D 1
H25 H 0.5495 -0.1287 0.0038 0.103 Uiso 1 1 calc R D 1
C26 C 0.58087(13) -0.0006(3) 0.03442(19) 0.0623(11) Uani 1 1 d . D 1
H26 H 0.6000 -0.0031 0.0023 0.075 Uiso 1 1 calc R D 1
C31 C 0.65935(9) 0.1415(2) 0.03391(15) 0.0324(7) Uani 1 1 d . D 1
C32 C 0.67857(12) 0.0520(3) 0.05598(18) 0.0647(12) Uani 1 1 d . D 1
H32 H 0.6676 0.0120 0.0892 0.078 Uiso 1 1 calc R D 1
C33 C 0.71427(13) 0.0212(3) 0.0288(2) 0.0723(13) Uani 1 1 d . D 1
H33 H 0.7270 -0.0397 0.0439 0.087 Uiso 1 1 calc R D 1
C34 C 0.73068(12) 0.0776(3) -0.0187(2) 0.0709(13) Uani 1 1 d . D 1
H34 H 0.7548 0.0565 -0.0363 0.085 Uiso 1 1 calc R D 1
C35 C 0.71249(16) 0.1631(4) -0.0403(3) 0.130(3) Uani 1 1 d . D 1
H35 H 0.7238 0.2025 -0.0735 0.156 Uiso 1 1 calc R D 1
C36 C 0.67629(14) 0.1956(3) -0.0140(3) 0.098(2) Uani 1 1 d . D 1
H36 H 0.6638 0.2561 -0.0302 0.117 Uiso 1 1 calc R D 1
C41 C 0.59652(8) 0.2496(2) 0.31895(14) 0.0274(6) Uani 1 1 d . D 1
C42 C 0.55728(9) 0.2594(3) 0.29891(15) 0.0402(8) Uani 1 1 d . D 1
H42 H 0.5505 0.2469 0.2558 0.048 Uiso 1 1 calc R D 1
C43 C 0.52790(9) 0.2876(3) 0.34226(17) 0.0446(9) Uani 1 1 d . D 1
H43 H 0.5016 0.2927 0.3282 0.054 Uiso 1 1 calc R D 1
C44 C 0.53716(10) 0.3076(3) 0.40469(16) 0.0427(8) Uani 1 1 d . D 1
H44 H 0.5173 0.3247 0.4339 0.051 Uiso 1 1 calc R D 1
C45 C 0.57580(10) 0.3025(3) 0.42462(17) 0.0541(10) Uani 1 1 d . D 1
H45 H 0.5824 0.3186 0.4673 0.065 Uiso 1 1 calc R D 1
C46 C 0.60550(9) 0.2734(3) 0.38184(15) 0.0413(8) Uani 1 1 d . D 1
H46 H 0.6318 0.2701 0.3962 0.050 Uiso 1 1 calc R D 1
C51 C 0.68053(8) 0.2232(2) 0.30589(14) 0.0283(6) Uani 1 1 d . D 1
C52 C 0.70103(9) 0.3183(3) 0.30207(16) 0.0400(8) Uani 1 1 d . D 1
H52 H 0.6913 0.3719 0.2753 0.048 Uiso 1 1 calc R D 1
C53 C 0.73555(10) 0.3355(3) 0.33696(17) 0.0501(9) Uani 1 1 d . D 1
H53 H 0.7488 0.4001 0.3334 0.060 Uiso 1 1 calc R D 1
C54 C 0.75022(10) 0.2587(3) 0.37640(17) 0.0510(9) Uani 1 1 d . D 1
H54 H 0.7737 0.2701 0.3996 0.061 Uiso 1 1 calc R D 1
C55 C 0.73060(10) 0.1649(3) 0.38199(17) 0.0542(10) Uani 1 1 d . D 1
H55 H 0.7407 0.1127 0.4095 0.065 Uiso 1 1 calc R D 1
C56 C 0.69579(9) 0.1456(3) 0.34741(16) 0.0435(8) Uani 1 1 d . D 1
H56 H 0.6826 0.0810 0.3519 0.052 Uiso 1 1 calc R D 1
C61 C 0.62877(9) 0.0641(2) 0.25990(14) 0.0320(7) Uani 1 1 d . D 1
C62 C 0.59888(11) 0.0107(3) 0.29153(17) 0.0486(9) Uani 1 1 d . D 1
H62 H 0.5796 0.0489 0.3136 0.058 Uiso 1 1 calc R D 1
C63 C 0.59730(13) -0.0993(3) 0.29074(19) 0.0628(11) Uani 1 1 d . D 1
H63 H 0.5772 -0.1347 0.3126 0.075 Uiso 1 1 calc R D 1
C64 C 0.62524(15) -0.1560(3) 0.2579(2) 0.0679(13) Uani 1 1 d . D 1
H64 H 0.6240 -0.2298 0.2572 0.082 Uiso 1 1 calc R D 1
C65 C 0.65490(14) -0.1048(3) 0.2261(2) 0.0710(13) Uani 1 1 d . D 1
H65 H 0.6742 -0.1435 0.2044 0.085 Uiso 1 1 calc R D 1
C66 C 0.65620(12) 0.0056(3) 0.22628(17) 0.0523(10) Uani 1 1 d . D 1
H66 H 0.6759 0.0404 0.2033 0.063 Uiso 1 1 calc R D 1
C71 C 0.63338(8) 0.5479(2) 0.09505(14) 0.0285(6) Uani 1 1 d . D 1
C72 C 0.62680(9) 0.6557(2) 0.10585(15) 0.0363(7) Uani 1 1 d . D 1
H72 H 0.6108 0.6773 0.1399 0.044 Uiso 1 1 calc R D 1
C73 C 0.64404(11) 0.7306(2) 0.06591(18) 0.0475(9) Uani 1 1 d . D 1
H73 H 0.6394 0.8025 0.0729 0.057 Uiso 1 1 calc R D 1
C74 C 0.66802(10) 0.6994(3) 0.01592(17) 0.0479(9) Uani 1 1 d . D 1
H74 H 0.6800 0.7501 -0.0102 0.058 Uiso 1 1 calc R D 1
C75 C 0.67411(9) 0.5943(3) 0.00476(15) 0.0435(8) Uani 1 1 d . D 1
H75 H 0.6898 0.5734 -0.0297 0.052 Uiso 1 1 calc R D 1
C76 C 0.65733(9) 0.5185(2) 0.04391(14) 0.0349(7) Uani 1 1 d . D 1
H76 H 0.6621 0.4469 0.0360 0.042 Uiso 1 1 calc R D 1
C81 C 0.64565(9) 0.5270(2) 0.24711(14) 0.0316(7) Uani 1 1 d . D 1
C82 C 0.68271(9) 0.5623(2) 0.22628(15) 0.0396(8) Uani 1 1 d . D 1
H82 H 0.6899 0.5515 0.1834 0.048 Uiso 1 1 calc R D 1
C83 C 0.70886(11) 0.6125(3) 0.26737(19) 0.0556(10) Uani 1 1 d . D 1
H83 H 0.7333 0.6360 0.2522 0.067 Uiso 1 1 calc R D 1
C84 C 0.69895(14) 0.6282(3) 0.3314(2) 0.0716(13) Uani 1 1 d . D 1
H84 H 0.7166 0.6619 0.3596 0.086 Uiso 1 1 calc R D 1
C85 C 0.66264(13) 0.5933(3) 0.35276(18) 0.0629(11) Uani 1 1 d . D 1
H85 H 0.6559 0.6027 0.3959 0.076 Uiso 1 1 calc R D 1
C86 C 0.63644(11) 0.5450(2) 0.31166(16) 0.0431(8) Uani 1 1 d . D 1
H86 H 0.6118 0.5235 0.3271 0.052 Uiso 1 1 calc R D 1
O1 O 0.71544(6) 0.3052(2) 0.14237(12) 0.0558(7) Uani 1 1 d . D 1
O3 O 0.56520(5) 0.33714(14) 0.15509(9) 0.0301(5) Uani 1 1 d . D 1
P1 P 0.61640(2) 0.19162(6) 0.07696(4) 0.02535(16) Uani 1 1 d . D 1
P2 P 0.63386(2) 0.20809(6) 0.26060(3) 0.02494(16) Uani 1 1 d . D 1
Ru1 Ru 0.628102(7) 0.306028(17) 0.164305(11) 0.02386(7) Uani 1 1 d . D 1
H5 H 0.5877 0.4637 0.2248 0.029 Uiso 1 1 d . E 1
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O1 C1 Ru1 177.2(3) . .
O3 C3 C4 117.0(2) . .
O3 C3 C12 116.9(2) . .
C4 C3 C12 126.1(2) . .
O3 C3 Ru1 73.59(14) . .
C4 C3 Ru1 74.03(16) . .
C12 C3 Ru1 120.94(18) . .
C3 C4 C5 113.2(2) . .
C3 C4 C71 121.6(3) . .
C5 C4 C71 125.2(2) . .
C3 C4 Ru1 67.52(14) . .
C5 C4 Ru1 72.05(15) . .
C71 C4 Ru1 130.67(19) . .
C4 C5 C81 125.8(2) . .
C4 C5 Ru1 69.73(15) . .
C81 C5 Ru1 125.54(19) . .
C4 C5 H5 105.000 . .
C81 C5 H5 116.000 . .
Ru1 C5 H5 106.000 . .
C12 C11 C16 119.5(3) . .
C12 C11 P1 115.8(2) . .
C16 C11 P1 124.7(2) . .
C13 C12 C11 120.1(3) . .
C13 C12 C3 123.3(2) . .
C11 C12 C3 116.3(2) . .
C12 C13 C14 119.7(3) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C15 C14 C13 120.3(3) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.2(3) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C11 120.3(3) . .
C15 C16 H16 119.9 . .
C11 C16 H16 119.9 . .
C22 C21 C26 117.5(3) . .
C22 C21 P1 119.0(2) . .
C26 C21 P1 123.0(3) . .
C21 C22 C23 122.0(4) . .
C21 C22 H22 119.0 . .
C23 C22 H22 119.0 . .
C24 C23 C22 119.8(4) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C25 120.4(4) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C24 C25 C26 120.1(4) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C21 C26 C25 120.2(4) . .
C21 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C36 C31 C32 117.5(3) . .
C36 C31 P1 122.3(2) . .
C32 C31 P1 119.7(3) . .
C31 C32 C33 120.0(4) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 121.1(4) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C35 C34 C33 119.4(4) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C34 C35 C36 120.7(4) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C31 C36 C35 121.3(4) . .
C31 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C46 C41 C42 117.8(3) . .
C46 C41 P2 123.0(2) . .
C42 C41 P2 119.2(2) . .
C41 C42 C43 120.8(3) . .
C41 C42 H42 119.6 . .
C43 C42 H42 119.6 . .
C44 C43 C42 120.5(3) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C43 C44 C45 119.4(3) . .
C43 C44 H44 120.3 . .
C45 C44 H44 120.3 . .
C44 C45 C46 120.6(3) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C41 C46 C45 120.7(3) . .
C41 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C52 C51 C56 117.4(3) . .
C52 C51 P2 119.1(2) . .
C56 C51 P2 123.4(2) . .
C53 C52 C51 121.6(3) . .
C53 C52 H52 119.2 . .
C51 C52 H52 119.2 . .
C54 C53 C52 120.2(3) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C53 C54 C55 119.8(3) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C54 C55 C56 121.1(3) . .
C54 C55 H55 119.4 . .
C56 C55 H55 119.4 . .
C55 C56 C51 119.9(3) . .
C55 C56 H56 120.1 . .
C51 C56 H56 120.1 . .
C66 C61 C62 118.3(3) . .
C66 C61 P2 118.3(2) . .
C62 C61 P2 123.4(2) . .
C61 C62 C63 120.6(4) . .
C61 C62 H62 119.7 . .
C63 C62 H62 119.7 . .
C64 C63 C62 120.0(4) . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C65 C64 C63 120.3(3) . .
C65 C64 H64 119.9 . .
C63 C64 H64 119.9 . .
C64 C65 C66 119.6(4) . .
C64 C65 H65 120.2 . .
C66 C65 H65 120.2 . .
C61 C66 C65 121.0(3) . .
C61 C66 H66 119.5 . .
C65 C66 H66 119.5 . .
C76 C71 C72 118.5(3) . .
C76 C71 C4 123.8(3) . .
C72 C71 C4 117.7(3) . .
C73 C72 C71 120.0(3) . .
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
C74 C73 C72 120.4(3) . .
C74 C73 H73 119.8 . .
C72 C73 H73 119.8 . .
C75 C74 C73 119.8(3) . .
C75 C74 H74 120.1 . .
C73 C74 H74 120.1 . .
C74 C75 C76 120.8(3) . .
C74 C75 H75 119.6 . .
C76 C75 H75 119.6 . .
C75 C76 C71 120.6(3) . .
C75 C76 H76 119.7 . .
C71 C76 H76 119.7 . .
C86 C81 C82 116.9(3) . .
C86 C81 C5 117.7(3) . .
C82 C81 C5 125.2(3) . .
C83 C82 C81 121.6(3) . .
C83 C82 H82 119.2 . .
C81 C82 H82 119.2 . .
C82 C83 C84 120.0(3) . .
C82 C83 H83 120.0 . .
C84 C83 H83 120.0 . .
C85 C84 C83 119.0(3) . .
C85 C84 H84 120.5 . .
C83 C84 H84 120.5 . .
C86 C85 C84 120.9(4) . .
C86 C85 H85 119.5 . .
C84 C85 H85 119.5 . .
C85 C86 C81 121.5(3) . .
C85 C86 H86 119.2 . .
C81 C86 H86 119.2 . .
C3 O3 Ru1 70.20(14) . .
C31 P1 C21 104.69(14) . .
C31 P1 C11 106.12(14) . .
C21 P1 C11 99.92(13) . .
C31 P1 Ru1 117.60(10) . .
C21 P1 Ru1 122.80(11) . .
C11 P1 Ru1 103.03(9) . .
C61 P2 C41 102.99(13) . .
C61 P2 C51 100.82(13) . .
C41 P2 C51 102.95(13) . .
C61 P2 Ru1 120.58(10) . .
C41 P2 Ru1 111.03(9) . .
C51 P2 Ru1 116.27(9) . .
C1 Ru1 C3 127.61(12) . .
C1 Ru1 O3 163.79(10) . .
C3 Ru1 O3 36.21(8) . .
C1 Ru1 C4 101.86(12) . .
C3 Ru1 C4 38.45(10) . .
O3 Ru1 C4 65.15(9) . .
C1 Ru1 C5 103.47(12) . .
C3 Ru1 C5 66.97(10) . .
O3 Ru1 C5 72.78(9) . .
C4 Ru1 C5 38.22(10) . .
C1 Ru1 P1 92.80(9) . .
C3 Ru1 P1 80.04(8) . .
O3 Ru1 P1 83.49(5) . .
C4 Ru1 P1 110.42(8) . .
C5 Ru1 P1 146.71(8) . .
C1 Ru1 P2 92.07(9) . .
C3 Ru1 P2 139.28(8) . .
O3 Ru1 P2 104.03(5) . .
C4 Ru1 P2 136.20(8) . .
C5 Ru1 P2 98.29(8) . .
P1 Ru1 P2 110.10(3) . .
C200 C100 C200 115.3(6) . 2
C200 C100 H100 122.0 . .
C200 C100 H100 122.0 2 .
C300 C200 C100 119.7(5) . .
C300 C200 H200 120.1 . .
C100 C200 H200 120.1 . .
C400 C300 C200 120.7(5) . .
C400 C300 H300 119.6 . .
C200 C300 H300 119.6 . .
C300 C400 C300 123.7(7) 2 .
C300 C400 H400 118.0 2 .
C300 C400 H400 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.154(3) .
C1 Ru1 1.824(3) .
C3 O3 1.329(3) .
C3 C4 1.424(4) .
C3 C12 1.501(4) .
C3 Ru1 2.116(3) .
C4 C5 1.452(4) .
C4 C71 1.491(4) .
C4 Ru1 2.202(3) .
C5 C81 1.474(4) .
C5 Ru1 2.233(3) .
C5 H5 1.0500 .
C11 C12 1.383(4) .
C11 C16 1.385(4) .
C11 P1 1.845(3) .
C12 C13 1.379(4) .
C13 C14 1.387(4) .
C13 H13 0.9300 .
C14 C15 1.367(4) .
C14 H14 0.9300 .
C15 C16 1.375(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C21 C22 1.371(4) .
C21 C26 1.391(4) .
C21 P1 1.824(3) .
C22 C23 1.374(5) .
C22 H22 0.9300 .
C23 C24 1.354(6) .
C23 H23 0.9300 .
C24 C25 1.359(6) .
C24 H24 0.9300 .
C25 C26 1.392(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C31 C36 1.334(5) .
C31 C32 1.375(4) .
C31 P1 1.817(3) .
C32 C33 1.386(5) .
C32 H32 0.9300 .
C33 C34 1.336(5) .
C33 H33 0.9300 .
C34 C35 1.314(5) .
C34 H34 0.9300 .
C35 C36 1.400(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C41 C46 1.365(4) .
C41 C42 1.385(4) .
C41 P2 1.827(3) .
C42 C43 1.387(4) .
C42 H42 0.9300 .
C43 C44 1.349(5) .
C43 H43 0.9300 .
C44 C45 1.361(4) .
C44 H44 0.9300 .
C45 C46 1.390(4) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C51 C52 1.383(4) .
C51 C56 1.395(4) .
C51 P2 1.829(3) .
C52 C53 1.378(4) .
C52 H52 0.9300 .
C53 C54 1.355(5) .
C53 H53 0.9300 .
C54 C55 1.357(5) .
C54 H54 0.9300 .
C55 C56 1.387(4) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C61 C66 1.375(4) .
C61 C62 1.380(4) .
C61 P2 1.820(3) .
C62 C63 1.385(4) .
C62 H62 0.9300 .
C63 C64 1.366(5) .
C63 H63 0.9300 .
C64 C65 1.362(6) .
C64 H64 0.9300 .
C65 C66 1.389(4) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C71 C76 1.386(4) .
C71 C72 1.392(4) .
C72 C73 1.385(4) .
C72 H72 0.9300 .
C73 C74 1.375(5) .
C73 H73 0.9300 .
C74 C75 1.358(4) .
C74 H74 0.9300 .
C75 C76 1.376(4) .
C75 H75 0.9300 .
C76 H76 0.9300 .
C81 C86 1.392(4) .
C81 C82 1.396(4) .
C82 C83 1.371(4) .
C82 H82 0.9300 .
C83 C84 1.383(5) .
C83 H83 0.9300 .
C84 C85 1.375(6) .
C84 H84 0.9300 .
C85 C86 1.361(5) .
C85 H85 0.9300 .
C86 H86 0.9300 .
O3 Ru1 2.1576(18) .
P1 Ru1 2.3398(8) .
P2 Ru1 2.3480(7) .
C100 C200 1.412(6) .
C100 C200 1.413(6) 2
C100 H100 0.9300 .
C200 C300 1.334(6) .
C200 H200 0.9300 .
C300 C400 1.284(5) .
C300 H300 0.9300 .
C400 C300 1.284(5) 2
C400 H400 0.9300 .
