#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/93/4079304.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_4079304
loop_
_publ_author_name
'Reyna-Madrigal, Amira'
'Moreno-Gurrola, Anabel'
'Perez-Camacho, Odilia'
'Navarro-Clemente, M. Elena'
'Juárez-Saavedra, Patricia'
'Leyva-Ramirez, Marco A.'
'Arif, Atta M.'
'Ernst, Richard D.'
'Paz-Sandoval, M. Angeles'
_publ_section_title
;
 Half-Sandwich Ruthenium-Phosphine Complexes with Pentadienyl and Oxo- and
 Azapentadienyl Ligands
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              7125
_journal_paper_doi               10.1021/om300657z
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H38 O P2 Ru, 0.5(C6 H6), 0.5(C4 H10 O)'
_chemical_formula_sum            'C47 H46 O1.5 P2 Ru'
_chemical_formula_weight         797.8
_chemical_name_common            'Compound 14'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-04-13T15:55:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.5690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.86590(10)
_cell_length_b                   23.4861(4)
_cell_length_c                   15.9331(2)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     4053.17(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.785579E-1
_diffrn_orient_matrix_UB_12      -0.101544E-1
_diffrn_orient_matrix_UB_13      -0.336463E-1
_diffrn_orient_matrix_UB_21      -0.318179E-1
_diffrn_orient_matrix_UB_22      -0.178445E-1
_diffrn_orient_matrix_UB_23      0.509914E-1
_diffrn_orient_matrix_UB_31      -0.36607E-1
_diffrn_orient_matrix_UB_32      0.373012E-1
_diffrn_orient_matrix_UB_33      0.152343E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64110
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.51
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.8064
_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    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.572
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9260
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+4.6931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                5472
_reflns_number_total             9260
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om300657z_si_012.cif
_cod_data_source_block           apana003
_cod_depositor_comments
;

2021-08-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C94 H92 O3 P4 Ru2'
_cod_original_formula_weight         1595.7
_cod_original_formula_moiety         'C42 H39 Cl1 O1 Ru1'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4079304
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O100 O 0.5 0.5 0.5 0.397(13) Uani 1 2 d SDU
C300 C 0.5276(18) 0.4621(8) 0.3633(16) 0.342(12) Uani 1 1 d DU
H30A H 0.4768 0.4442 0.317 0.512 Uiso 1 1 calc R
H30B H 0.594 0.436 0.3833 0.512 Uiso 1 1 calc R
H30C H 0.5634 0.4974 0.3434 0.512 Uiso 1 1 calc R
C200 C 0.455(3) 0.4742(13) 0.4281(12) 0.362(15) Uani 1 1 d DU
H20A H 0.3861 0.4979 0.404 0.435 Uiso 1 1 calc R
H20B H 0.4191 0.4376 0.4448 0.435 Uiso 1 1 calc R
C1 C 0.6875(5) 0.1671(3) 0.1486(5) 0.0723(17) Uani 1 1 d .
C2 C 0.6584(5) 0.1109(3) 0.1666(3) 0.0629(14) Uani 1 1 d .
C3 C 0.5657(6) 0.0805(3) 0.1164(4) 0.0615(15) Uani 1 1 d .
C4 C 0.4891(5) 0.1011(2) 0.0483(3) 0.0620(14) Uani 1 1 d .
C5 C 0.3952(6) 0.0643(3) 0.0012(4) 0.0826(18) Uani 1 1 d .
H5A H 0.4252 0.0532 -0.0528 0.124 Uiso 1 1 calc R
H5B H 0.3176 0.0854 -0.0089 0.124 Uiso 1 1 calc R
H5C H 0.3811 0.0301 0.0344 0.124 Uiso 1 1 calc R
C6 C 0.7196(5) 0.0815(3) 0.2429(4) 0.089(2) Uani 1 1 d .
H6A H 0.7453 0.11 0.2858 0.134 Uiso 1 1 calc R
H6B H 0.7921 0.0605 0.227 0.134 Uiso 1 1 calc R
H6C H 0.6612 0.055 0.2657 0.134 Uiso 1 1 calc R
C7 C 0.2444(4) 0.13502(19) 0.2212(3) 0.0464(11) Uani 1 1 d .
C8 C 0.2897(4) 0.15397(18) 0.1463(3) 0.0454(11) Uani 1 1 d .
C9 C 0.2012(5) 0.1659(2) 0.0784(3) 0.0623(14) Uani 1 1 d .
H9 H 0.2268 0.1784 0.0258 0.075 Uiso 1 1 calc R
C10 C 0.0773(5) 0.1592(2) 0.0896(4) 0.0763(18) Uani 1 1 d .
H10 H 0.0181 0.1675 0.0442 0.092 Uiso 1 1 calc R
C11 C 0.0370(5) 0.1407(3) 0.1653(5) 0.0798(18) Uani 1 1 d .
H11 H -0.049 0.137 0.1711 0.096 Uiso 1 1 calc R
C12 C 0.1203(5) 0.1277(2) 0.2319(4) 0.0649(14) Uani 1 1 d .
H12 H 0.0936 0.114 0.2836 0.078 Uiso 1 1 calc R
C13 C 0.4061(4) 0.0480(2) 0.3000(3) 0.0494(11) Uani 1 1 d .
C14 C 0.3522(5) 0.0109(2) 0.2407(4) 0.0666(15) Uani 1 1 d .
H14 H 0.3053 0.0255 0.1927 0.08 Uiso 1 1 calc R
C15 C 0.3656(6) -0.0477(2) 0.2505(4) 0.0789(17) Uani 1 1 d .
H15 H 0.3281 -0.0728 0.2093 0.095 Uiso 1 1 calc R
C16 C 0.4327(6) -0.0692(2) 0.3194(4) 0.0768(17) Uani 1 1 d .
H16 H 0.4415 -0.1093 0.3261 0.092 Uiso 1 1 calc R
C17 C 0.4871(6) -0.0333(3) 0.3787(4) 0.0759(17) Uani 1 1 d .
H17 H 0.5342 -0.0483 0.4264 0.091 Uiso 1 1 calc R
C18 C 0.4736(5) 0.0258(2) 0.3692(3) 0.0634(14) Uani 1 1 d .
H18 H 0.5113 0.0507 0.4107 0.076 Uiso 1 1 calc R
C19 C 0.3993(4) 0.15517(19) 0.3851(3) 0.0479(11) Uani 1 1 d .
C20 C 0.2926(5) 0.1657(2) 0.4254(3) 0.0694(15) Uani 1 1 d .
H20 H 0.214 0.1576 0.3977 0.083 Uiso 1 1 calc R
C21 C 0.3013(7) 0.1885(3) 0.5070(4) 0.0841(19) Uani 1 1 d .
H21 H 0.2282 0.1964 0.5339 0.101 Uiso 1 1 calc R
C22 C 0.4136(7) 0.1993(3) 0.5481(4) 0.0790(18) Uani 1 1 d .
H22 H 0.4192 0.2139 0.6039 0.095 Uiso 1 1 calc R
C23 C 0.5175(6) 0.1892(2) 0.5084(4) 0.0740(16) Uani 1 1 d .
H23 H 0.5958 0.1973 0.5366 0.089 Uiso 1 1 calc R
C24 C 0.5115(5) 0.1671(2) 0.4273(3) 0.0585(13) Uani 1 1 d .
H24 H 0.5855 0.1602 0.4009 0.07 Uiso 1 1 calc R
C25 C 0.4125(4) 0.2973(2) 0.0980(3) 0.0498(12) Uani 1 1 d .
C26 C 0.4572(6) 0.2832(2) 0.0219(3) 0.0675(15) Uani 1 1 d .
H26 H 0.5042 0.2494 0.0178 0.081 Uiso 1 1 calc R
C27 C 0.4348(8) 0.3174(3) -0.0485(4) 0.097(2) Uani 1 1 d .
H27 H 0.4671 0.3074 -0.1001 0.117 Uiso 1 1 calc R
C28 C 0.3664(8) 0.3652(4) -0.0430(5) 0.102(3) Uani 1 1 d .
H28 H 0.3518 0.3889 -0.0911 0.123 Uiso 1 1 calc R
C29 C 0.3180(6) 0.3800(3) 0.0307(5) 0.095(2) Uani 1 1 d .
H29 H 0.2682 0.4131 0.0331 0.114 Uiso 1 1 calc R
C30 C 0.3418(5) 0.3467(2) 0.1015(4) 0.0705(16) Uani 1 1 d .
H30 H 0.3097 0.3574 0.1529 0.085 Uiso 1 1 calc R
C31 C 0.5978(4) 0.29249(19) 0.2324(3) 0.0444(11) Uani 1 1 d .
C32 C 0.6343(5) 0.3438(2) 0.1994(3) 0.0583(13) Uani 1 1 d .
H32 H 0.5863 0.3604 0.1533 0.07 Uiso 1 1 calc R
C33 C 0.7404(5) 0.3713(3) 0.2330(4) 0.0772(17) Uani 1 1 d .
H33 H 0.7645 0.4062 0.2092 0.093 Uiso 1 1 calc R
C34 C 0.8099(5) 0.3486(3) 0.2994(4) 0.0707(16) Uani 1 1 d .
H34 H 0.8823 0.3677 0.3218 0.085 Uiso 1 1 calc R
C35 C 0.7755(5) 0.2988(3) 0.3336(4) 0.0719(16) Uani 1 1 d .
H35 H 0.8228 0.2834 0.381 0.086 Uiso 1 1 calc R
C36 C 0.6719(5) 0.2705(2) 0.2997(3) 0.0669(15) Uani 1 1 d .
H36 H 0.6508 0.235 0.323 0.08 Uiso 1 1 calc R
C37 C 0.3446(4) 0.27772(19) 0.2641(3) 0.0445(11) Uani 1 1 d .
C38 C 0.3774(5) 0.3028(2) 0.3411(3) 0.0547(12) Uani 1 1 d .
H38 H 0.4621 0.3088 0.3584 0.066 Uiso 1 1 calc R
C39 C 0.2868(6) 0.3192(2) 0.3938(3) 0.0653(15) Uani 1 1 d .
H39 H 0.3099 0.3365 0.4466 0.078 Uiso 1 1 calc R
C40 C 0.1644(5) 0.3103(2) 0.3691(3) 0.0646(15) Uani 1 1 d .
H40 H 0.1029 0.3209 0.4053 0.078 Uiso 1 1 calc R
C41 C 0.1307(5) 0.2863(2) 0.2929(3) 0.0574(13) Uani 1 1 d .
H41 H 0.0457 0.2812 0.2756 0.069 Uiso 1 1 calc R
C42 C 0.2193(4) 0.26934(19) 0.2405(3) 0.0486(11) Uani 1 1 d .
H42 H 0.1949 0.2519 0.188 0.058 Uiso 1 1 calc R
O1 O 0.4984(4) 0.15370(16) 0.0249(2) 0.0677(10) Uani 1 1 d .
Ru1 Ru 0.47942(3) 0.158286(16) 0.16243(2) 0.04248(13) Uani 1 1 d .
P1 P 0.39347(11) 0.12532(5) 0.27928(7) 0.0425(3) Uani 1 1 d .
P2 P 0.45769(10) 0.25436(5) 0.19147(7) 0.0407(3) Uani 1 1 d .
H1A H 0.753(6) 0.188(3) 0.185(4) 0.10(2) Uiso 1 1 d .
H1B H 0.666(6) 0.180(3) 0.078(4) 0.12(2) Uiso 1 1 d .
H3 H 0.552(4) 0.0496(18) 0.134(2) 0.028(13) Uiso 1 1 d .
C1A C 0.614(4) 0.4738(13) 0.041(4) 0.416(16) Uani 1 1 d DU
H1A1 H 0.6849 0.4563 0.0681 0.499 Uiso 1 1 calc R
C3A C 0.516(5) 0.4964(11) 0.082(2) 0.379(15) Uani 1 1 d DU
H3A H 0.527 0.4957 0.1422 0.455 Uiso 1 1 calc R
C2A C 0.591(3) 0.4807(12) -0.049(4) 0.427(15) Uani 1 1 d DU
H2A H 0.6521 0.4691 -0.085 0.513 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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'
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
C200 O100 C200 180(2) 3_666
C200 C300 H30A 109.5 .
C200 C300 H30B 109.5 .
H30A C300 H30B 109.5 .
C200 C300 H30C 109.5 .
H30A C300 H30C 109.5 .
H30B C300 H30C 109.5 .
O100 C200 C300 123(3) .
O100 C200 H20A 106.6 .
C300 C200 H20A 106.6 .
O100 C200 H20B 106.6 .
C300 C200 H20B 106.6 .
H20A C200 H20B 106.6 .
C2 C1 Ru1 69.7(3) .
C2 C1 H1A 120(4) .
Ru1 C1 H1A 130(4) .
C2 C1 H1B 115(3) .
Ru1 C1 H1B 90(3) .
H1A C1 H1B 120(5) .
C1 C2 C3 121.4(6) .
C1 C2 C6 120.5(6) .
C3 C2 C6 118.1(6) .
C1 C2 Ru1 74.5(3) .
C3 C2 Ru1 70.1(3) .
C6 C2 Ru1 125.4(4) .
C4 C3 C2 127.6(6) .
C4 C3 Ru1 74.2(3) .
C2 C3 Ru1 72.5(3) .
C4 C3 H3 118(3) .
C2 C3 H3 114(3) .
Ru1 C3 H3 123(3) .
O1 C4 C3 119.9(5) .
O1 C4 C5 118.2(5) .
C3 C4 C5 121.9(5) .
O1 C4 Ru1 71.2(3) .
C3 C4 Ru1 69.3(3) .
C5 C4 Ru1 132.2(4) .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C2 C6 H6A 109.5 .
C2 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C2 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C12 C7 C8 123.9(4) .
C12 C7 P1 139.5(4) .
C8 C7 P1 96.6(3) .
C7 C8 C9 116.8(4) .
C7 C8 Ru1 109.0(3) .
C9 C8 Ru1 134.1(4) .
C10 C9 C8 119.1(5) .
C10 C9 H9 120.4 .
C8 C9 H9 120.4 .
C9 C10 C11 121.9(5) .
C9 C10 H10 119.1 .
C11 C10 H10 119.1 .
C12 C11 C10 120.5(5) .
C12 C11 H11 119.7 .
C10 C11 H11 119.7 .
C11 C12 C7 117.7(5) .
C11 C12 H12 121.1 .
C7 C12 H12 121.1 .
C18 C13 C14 118.6(5) .
C18 C13 P1 122.8(4) .
C14 C13 P1 118.5(4) .
C13 C14 C15 120.9(5) .
C13 C14 H14 119.6 .
C15 C14 H14 119.6 .
C16 C15 C14 120.1(6) .
C16 C15 H15 120 .
C14 C15 H15 120 .
C15 C16 C17 120.1(5) .
C15 C16 H16 120 .
C17 C16 H16 120 .
C16 C17 C18 120.1(5) .
C16 C17 H17 120 .
C18 C17 H17 120 .
C13 C18 C17 120.4(5) .
C13 C18 H18 119.8 .
C17 C18 H18 119.8 .
C24 C19 C20 118.5(5) .
C24 C19 P1 119.7(4) .
C20 C19 P1 121.8(4) .
C19 C20 C21 120.0(6) .
C19 C20 H20 120 .
C21 C20 H20 120 .
C22 C21 C20 120.5(6) .
C22 C21 H21 119.7 .
C20 C21 H21 119.7 .
C23 C22 C21 119.3(5) .
C23 C22 H22 120.3 .
C21 C22 H22 120.3 .
C22 C23 C24 121.3(6) .
C22 C23 H23 119.3 .
C24 C23 H23 119.3 .
C19 C24 C23 120.4(5) .
C19 C24 H24 119.8 .
C23 C24 H24 119.8 .
C26 C25 C30 117.8(5) .
C26 C25 P2 119.4(4) .
C30 C25 P2 122.6(4) .
C25 C26 C27 121.3(6) .
C25 C26 H26 119.3 .
C27 C26 H26 119.3 .
C28 C27 C26 119.4(7) .
C28 C27 H27 120.3 .
C26 C27 H27 120.3 .
C27 C28 C29 121.1(6) .
C27 C28 H28 119.5 .
C29 C28 H28 119.5 .
C28 C29 C30 119.8(7) .
C28 C29 H29 120.1 .
C30 C29 H29 120.1 .
C29 C30 C25 120.5(6) .
C29 C30 H30 119.7 .
C25 C30 H30 119.7 .
C32 C31 C36 116.8(4) .
C32 C31 P2 122.8(3) .
C36 C31 P2 120.4(4) .
C31 C32 C33 120.7(5) .
C31 C32 H32 119.7 .
C33 C32 H32 119.7 .
C34 C33 C32 120.8(5) .
C34 C33 H33 119.6 .
C32 C33 H33 119.6 .
C35 C34 C33 119.8(5) .
C35 C34 H34 120.1 .
C33 C34 H34 120.1 .
C34 C35 C36 120.0(5) .
C34 C35 H35 120 .
C36 C35 H35 120 .
C35 C36 C31 121.9(5) .
C35 C36 H36 119 .
C31 C36 H36 119 .
C38 C37 C42 118.4(4) .
C38 C37 P2 123.3(4) .
C42 C37 P2 118.3(3) .
C37 C38 C39 120.5(5) .
C37 C38 H38 119.8 .
C39 C38 H38 119.8 .
C40 C39 C38 119.9(5) .
C40 C39 H39 120.1 .
C38 C39 H39 120.1 .
C41 C40 C39 120.3(5) .
C41 C40 H40 119.9 .
C39 C40 H40 119.9 .
C40 C41 C42 120.5(5) .
C40 C41 H41 119.8 .
C42 C41 H41 119.8 .
C41 C42 C37 120.4(5) .
C41 C42 H42 119.8 .
C37 C42 H42 119.8 .
C4 O1 Ru1 75.3(3) .
C8 Ru1 C3 111.5(2) .
C8 Ru1 O1 92.59(16) .
C3 Ru1 O1 63.65(19) .
C8 Ru1 C2 147.0(2) .
C3 Ru1 C2 37.4(2) .
O1 Ru1 C2 81.75(17) .
C8 Ru1 C4 88.90(19) .
C3 Ru1 C4 36.4(2) .
O1 Ru1 C4 33.53(15) .
C2 Ru1 C4 68.5(2) .
C8 Ru1 P1 67.33(13) .
C3 Ru1 P1 101.70(17) .
O1 Ru1 P1 149.82(11) .
C2 Ru1 P1 102.59(15) .
C4 Ru1 P1 120.06(15) .
C8 Ru1 C1 167.2(2) .
C3 Ru1 C1 66.1(2) .
O1 Ru1 C1 75.0(2) .
C2 Ru1 C1 35.7(2) .
C4 Ru1 C1 82.4(2) .
P1 Ru1 C1 125.3(2) .
C8 Ru1 P2 87.47(12) .
C3 Ru1 P2 157.66(18) .
O1 Ru1 P2 105.25(10) .
C2 Ru1 P2 125.48(17) .
C4 Ru1 P2 138.35(14) .
P1 Ru1 P2 96.46(4) .
C1 Ru1 P2 92.76(16) .
C7 P1 C19 112.8(2) .
C7 P1 C13 105.4(2) .
C19 P1 C13 102.5(2) .
C7 P1 Ru1 87.00(15) .
C19 P1 Ru1 129.60(16) .
C13 P1 Ru1 116.67(15) .
C25 P2 C37 101.4(2) .
C25 P2 C31 100.4(2) .
C37 P2 C31 102.0(2) .
C25 P2 Ru1 113.47(16) .
C37 P2 Ru1 119.99(15) .
C31 P2 Ru1 116.72(15) .
C3A C1A C2A 111(3) .
C3A C1A H1A1 124.7 .
C2A C1A H1A1 124.7 .
C2A C3A C1A 129(3) 3_665
C2A C3A H3A 115.6 3_665
C1A C3A H3A 115.6 .
C3A C2A C1A 120(3) 3_665
C3A C2A H2A 119.8 3_665
C1A C2A H2A 119.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O100 C200 1.351(16) 3_666
O100 C200 1.351(16) .
C300 C200 1.375(16) .
C300 H30A 0.98 .
C300 H30B 0.98 .
C300 H30C 0.98 .
C200 H20A 0.99 .
C200 H20B 0.99 .
C1 C2 1.393(8) .
C1 Ru1 2.298(5) .
C1 H1A 1.01(6) .
C1 H1B 1.17(7) .
C2 C3 1.426(8) .
C2 C6 1.506(7) .
C2 Ru1 2.237(5) .
C3 C4 1.401(8) .
C3 Ru1 2.206(5) .
C3 H3 0.79(4) .
C4 O1 1.296(6) .
C4 C5 1.494(8) .
C4 Ru1 2.269(5) .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 C12 1.384(6) .
C7 C8 1.398(6) .
C7 P1 1.815(4) .
C8 C9 1.417(6) .
C8 Ru1 2.060(4) .
C9 C10 1.381(8) .
C9 H9 0.95 .
C10 C11 1.385(8) .
C10 H10 0.95 .
C11 C12 1.374(8) .
C11 H11 0.95 .
C12 H12 0.95 .
C13 C18 1.378(6) .
C13 C14 1.381(7) .
C13 P1 1.849(5) .
C14 C15 1.391(7) .
C14 H14 0.95 .
C15 C16 1.364(8) .
C15 H15 0.95 .
C16 C17 1.367(8) .
C16 H16 0.95 .
C17 C18 1.402(7) .
C17 H17 0.95 .
C18 H18 0.95 .
C19 C24 1.374(7) .
C19 C20 1.392(7) .
C19 P1 1.822(5) .
C20 C21 1.401(8) .
C20 H20 0.95 .
C21 C22 1.362(9) .
C21 H21 0.95 .
C22 C23 1.359(8) .
C22 H22 0.95 .
C23 C24 1.388(7) .
C23 H23 0.95 .
C24 H24 0.95 .
C25 C26 1.381(7) .
C25 C30 1.395(7) .
C25 P2 1.832(5) .
C26 C27 1.386(8) .
C26 H26 0.95 .
C27 C28 1.352(11) .
C27 H27 0.95 .
C28 C29 1.370(10) .
C28 H28 0.95 .
C29 C30 1.380(8) .
C29 H29 0.95 .
C30 H30 0.95 .
C31 C32 1.386(6) .
C31 C36 1.387(6) .
C31 P2 1.841(4) .
C32 C33 1.390(7) .
C32 H32 0.95 .
C33 C34 1.358(8) .
C33 H33 0.95 .
C34 C35 1.355(8) .
C34 H34 0.95 .
C35 C36 1.380(7) .
C35 H35 0.95 .
C36 H36 0.95 .
C37 C38 1.381(6) .
C37 C42 1.397(6) .
C37 P2 1.838(4) .
C38 C39 1.398(7) .
C38 H38 0.95 .
C39 C40 1.373(8) .
C39 H39 0.95 .
C40 C41 1.362(7) .
C40 H40 0.95 .
C41 C42 1.383(6) .
C41 H41 0.95 .
C42 H42 0.95 .
O1 Ru1 2.220(3) .
Ru1 P1 2.2837(12) .
Ru1 P2 2.3193(12) .
C1A C3A 1.396(18) .
C1A C2A 1.442(18) .
C1A H1A1 0.95 .
C3A C2A 1.357(13) 3_665
C3A H3A 0.95 .
C2A C3A 1.357(13) 3_665
C2A H2A 0.95 .
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_4
C200 O100 C200 C300 -11E1(10) 3_666 .
Ru1 C1 C2 C3 54.4(4) . .
Ru1 C1 C2 C6 -122.3(5) . .
C1 C2 C3 C4 -3.5(8) . .
C6 C2 C3 C4 173.2(5) . .
Ru1 C2 C3 C4 52.9(5) . .
C1 C2 C3 Ru1 -56.4(5) . .
C6 C2 C3 Ru1 120.3(4) . .
C2 C3 C4 O1 -0.1(8) . .
Ru1 C3 C4 O1 52.1(4) . .
C2 C3 C4 C5 -179.8(5) . .
Ru1 C3 C4 C5 -127.7(5) . .
C2 C3 C4 Ru1 -52.2(5) . .
C12 C7 C8 C9 -0.1(7) . .
P1 C7 C8 C9 178.3(4) . .
C12 C7 C8 Ru1 179.7(4) . .
P1 C7 C8 Ru1 -1.9(3) . .
C7 C8 C9 C10 0.9(7) . .
Ru1 C8 C9 C10 -178.8(4) . .
C8 C9 C10 C11 -0.5(8) . .
C9 C10 C11 C12 -0.8(9) . .
C10 C11 C12 C7 1.6(9) . .
C8 C7 C12 C11 -1.1(8) . .
P1 C7 C12 C11 -178.7(5) . .
C18 C13 C14 C15 0.0(8) . .
P1 C13 C14 C15 175.9(5) . .
C13 C14 C15 C16 0.1(9) . .
C14 C15 C16 C17 -0.2(10) . .
C15 C16 C17 C18 0.3(9) . .
C14 C13 C18 C17 0.2(8) . .
P1 C13 C18 C17 -175.5(4) . .
C16 C17 C18 C13 -0.3(9) . .
C24 C19 C20 C21 0.5(8) . .
P1 C19 C20 C21 179.7(4) . .
C19 C20 C21 C22 -1.3(9) . .
C20 C21 C22 C23 1.6(10) . .
C21 C22 C23 C24 -1.0(9) . .
C20 C19 C24 C23 0.0(7) . .
P1 C19 C24 C23 -179.2(4) . .
C22 C23 C24 C19 0.3(8) . .
C30 C25 C26 C27 1.2(8) . .
P2 C25 C26 C27 -174.0(5) . .
C25 C26 C27 C28 -0.9(9) . .
C26 C27 C28 C29 -0.7(11) . .
C27 C28 C29 C30 1.8(11) . .
C28 C29 C30 C25 -1.4(9) . .
C26 C25 C30 C29 -0.1(8) . .
P2 C25 C30 C29 175.0(4) . .
C36 C31 C32 C33 0.0(8) . .
P2 C31 C32 C33 179.4(4) . .
C31 C32 C33 C34 -0.6(9) . .
C32 C33 C34 C35 -0.2(9) . .
C33 C34 C35 C36 1.6(9) . .
C34 C35 C36 C31 -2.3(9) . .
C32 C31 C36 C35 1.5(8) . .
P2 C31 C36 C35 -178.0(4) . .
C42 C37 C38 C39 0.0(7) . .
P2 C37 C38 C39 -179.5(4) . .
C37 C38 C39 C40 0.2(8) . .
C38 C39 C40 C41 -1.0(8) . .
C39 C40 C41 C42 1.6(8) . .
C40 C41 C42 C37 -1.5(7) . .
C38 C37 C42 C41 0.6(7) . .
P2 C37 C42 C41 -179.8(4) . .
C3 C4 O1 Ru1 -51.2(4) . .
C5 C4 O1 Ru1 128.5(5) . .
C7 C8 Ru1 C3 95.8(4) . .
C9 C8 Ru1 C3 -84.5(5) . .
C7 C8 Ru1 O1 158.4(3) . .
C9 C8 Ru1 O1 -21.8(5) . .
C7 C8 Ru1 C2 79.6(4) . .
C9 C8 Ru1 C2 -100.7(5) . .
C7 C8 Ru1 C4 125.1(3) . .
C9 C8 Ru1 C4 -55.2(5) . .
C7 C8 Ru1 P1 1.6(3) . .
C9 C8 Ru1 P1 -178.6(5) . .
C7 C8 Ru1 C1 172.3(8) . .
C9 C8 Ru1 C1 -8.0(12) . .
C7 C8 Ru1 P2 -96.4(3) . .
C9 C8 Ru1 P2 83.3(5) . .
C4 C3 Ru1 C8 55.5(4) . .
C2 C3 Ru1 C8 -165.5(3) . .
C4 C3 Ru1 O1 -26.5(3) . .
C2 C3 Ru1 O1 112.5(4) . .
C4 C3 Ru1 C2 -139.0(5) . .
C2 C3 Ru1 C4 139.0(5) . .
C4 C3 Ru1 P1 125.5(3) . .
C2 C3 Ru1 P1 -95.5(3) . .
C4 C3 Ru1 C1 -110.9(4) . .
C2 C3 Ru1 C1 28.1(3) . .
C4 C3 Ru1 P2 -90.8(5) . .
C2 C3 Ru1 P2 48.2(6) . .
C4 O1 Ru1 C8 -84.1(3) . .
C4 O1 Ru1 C3 28.6(3) . .
C4 O1 Ru1 C2 63.2(3) . .
C4 O1 Ru1 P1 -37.7(4) . .
C4 O1 Ru1 C1 99.1(4) . .
C4 O1 Ru1 P2 -172.2(3) . .
C1 C2 Ru1 C8 157.7(4) . .
C3 C2 Ru1 C8 25.2(5) . .
C6 C2 Ru1 C8 -85.7(6) . .
C1 C2 Ru1 C3 132.4(5) . .
C6 C2 Ru1 C3 -110.9(7) . .
C1 C2 Ru1 O1 75.7(4) . .
C3 C2 Ru1 O1 -56.7(3) . .
C6 C2 Ru1 O1 -167.6(6) . .
C1 C2 Ru1 C4 107.7(4) . .
C3 C2 Ru1 C4 -24.8(3) . .
C6 C2 Ru1 C4 -135.7(6) . .
C1 C2 Ru1 P1 -134.7(4) . .
C3 C2 Ru1 P1 92.9(3) . .
C6 C2 Ru1 P1 -18.0(6) . .
C3 C2 Ru1 C1 -132.4(5) . .
C6 C2 Ru1 C1 116.7(7) . .
C1 C2 Ru1 P2 -27.2(4) . .
C3 C2 Ru1 P2 -159.6(3) . .
C6 C2 Ru1 P2 89.5(6) . .
O1 C4 Ru1 C8 96.4(3) . .
C3 C4 Ru1 C8 -129.9(4) . .
C5 C4 Ru1 C8 -15.1(5) . .
O1 C4 Ru1 C3 -133.7(5) . .
C5 C4 Ru1 C3 114.9(7) . .
C3 C4 Ru1 O1 133.7(5) . .
C5 C4 Ru1 O1 -111.4(6) . .
O1 C4 Ru1 C2 -108.3(4) . .
C3 C4 Ru1 C2 25.4(4) . .
C5 C4 Ru1 C2 140.2(6) . .
O1 C4 Ru1 P1 159.2(2) . .
C3 C4 Ru1 P1 -67.1(4) . .
C5 C4 Ru1 P1 47.8(6) . .
O1 C4 Ru1 C1 -74.2(3) . .
C3 C4 Ru1 C1 59.5(4) . .
C5 C4 Ru1 C1 174.4(6) . .
O1 C4 Ru1 P2 11.4(4) . .
C3 C4 Ru1 P2 145.1(3) . .
C5 C4 Ru1 P2 -100.0(5) . .
C2 C1 Ru1 C8 -111.1(9) . .
C2 C1 Ru1 C3 -29.4(3) . .
C2 C1 Ru1 O1 -96.8(4) . .
C2 C1 Ru1 C4 -63.4(4) . .
C2 C1 Ru1 P1 58.2(4) . .
C2 C1 Ru1 P2 158.1(3) . .
C12 C7 P1 C19 -48.3(6) . .
C8 C7 P1 C19 133.7(3) . .
C12 C7 P1 C13 62.8(6) . .
C8 C7 P1 C13 -115.2(3) . .
C12 C7 P1 Ru1 179.6(6) . .
C8 C7 P1 Ru1 1.6(3) . .
C24 C19 P1 C7 -160.2(4) . .
C20 C19 P1 C7 20.6(5) . .
C24 C19 P1 C13 87.0(4) . .
C20 C19 P1 C13 -92.2(4) . .
C24 C19 P1 Ru1 -54.3(4) . .
C20 C19 P1 Ru1 126.5(4) . .
C18 C13 P1 C7 -151.1(4) . .
C14 C13 P1 C7 33.2(5) . .
C18 C13 P1 C19 -32.9(5) . .
C14 C13 P1 C19 151.4(4) . .
C18 C13 P1 Ru1 114.5(4) . .
C14 C13 P1 Ru1 -61.2(4) . .
C8 Ru1 P1 C7 -1.2(2) . .
C3 Ru1 P1 C7 -109.8(2) . .
O1 Ru1 P1 C7 -52.8(3) . .
C2 Ru1 P1 C7 -148.1(2) . .
C4 Ru1 P1 C7 -75.8(2) . .
C1 Ru1 P1 C7 -178.7(2) . .
P2 Ru1 P1 C7 83.32(15) . .
C8 Ru1 P1 C19 -118.6(2) . .
C3 Ru1 P1 C19 132.8(3) . .
O1 Ru1 P1 C19 -170.2(3) . .
C2 Ru1 P1 C19 94.5(3) . .
C4 Ru1 P1 C19 166.8(3) . .
C1 Ru1 P1 C19 63.9(3) . .
P2 Ru1 P1 C19 -34.1(2) . .
C8 Ru1 P1 C13 104.5(2) . .
C3 Ru1 P1 C13 -4.1(2) . .
O1 Ru1 P1 C13 52.9(3) . .
C2 Ru1 P1 C13 -42.4(2) . .
C4 Ru1 P1 C13 29.9(2) . .
C1 Ru1 P1 C13 -73.0(3) . .
P2 Ru1 P1 C13 -170.98(18) . .
C26 C25 P2 C37 -165.4(4) . .
C30 C25 P2 C37 19.7(4) . .
C26 C25 P2 C31 90.0(4) . .
C30 C25 P2 C31 -84.9(4) . .
C26 C25 P2 Ru1 -35.3(4) . .
C30 C25 P2 Ru1 149.7(4) . .
C38 C37 P2 C25 -120.2(4) . .
C42 C37 P2 C25 60.3(4) . .
C38 C37 P2 C31 -16.8(4) . .
C42 C37 P2 C31 163.7(4) . .
C38 C37 P2 Ru1 114.0(4) . .
C42 C37 P2 Ru1 -65.6(4) . .
C32 C31 P2 C25 7.7(4) . .
C36 C31 P2 C25 -172.9(4) . .
C32 C31 P2 C37 -96.5(4) . .
C36 C31 P2 C37 82.9(4) . .
C32 C31 P2 Ru1 130.7(4) . .
C36 C31 P2 Ru1 -49.8(4) . .
C8 Ru1 P2 C25 -73.7(2) . .
C3 Ru1 P2 C25 75.1(5) . .
O1 Ru1 P2 C25 18.3(2) . .
C2 Ru1 P2 C25 109.0(2) . .
C4 Ru1 P2 C25 11.8(3) . .
P1 Ru1 P2 C25 -140.54(17) . .
C1 Ru1 P2 C25 93.5(3) . .
C8 Ru1 P2 C37 46.3(2) . .
C3 Ru1 P2 C37 -164.9(4) . .
O1 Ru1 P2 C37 138.3(2) . .
C2 Ru1 P2 C37 -131.0(2) . .
C4 Ru1 P2 C37 131.8(3) . .
P1 Ru1 P2 C37 -20.53(17) . .
C1 Ru1 P2 C37 -146.5(3) . .
C8 Ru1 P2 C31 170.2(2) . .
C3 Ru1 P2 C31 -40.9(5) . .
O1 Ru1 P2 C31 -97.76(19) . .
C2 Ru1 P2 C31 -7.1(2) . .
C4 Ru1 P2 C31 -104.3(3) . .
P1 Ru1 P2 C31 103.40(16) . .
C1 Ru1 P2 C31 -22.6(3) . .
C2A C1A C3A C2A 4(5) . 3_665
C3A C1A C2A C3A -4(4) . 3_665
