#------------------------------------------------------------------------------
#$Date: 2025-06-26 05:25:19 +0300 (Thu, 26 Jun 2025) $
#$Revision: 300208 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/28/2312870.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312870
loop_
_publ_author_name
'Wysocki, Waldemar'
'Karczmarzyk, Zbigniew'
'Kamecka, Anna'
_publ_section_title
;
 Synthesis and structural characterization of ruthenium(II) hydrido
 carbonyl triphenylphosphine α-diimine complexes with derivatives of
 2,2'-bipyridine.
;
_journal_coeditor_code           DG3074
_journal_issue                   7
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625004619
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Ru (H) (C18 H24 N2) (C18 H15 P)2 (C O)] P F6'
_chemical_formula_moiety         'C55 H55 N2 O P2 Ru +, F6 P -'
_chemical_formula_sum            'C55 H55 F6 N2 O P3 Ru'
_chemical_formula_weight         1067.99
_chemical_name_systematic
'Carbonyl(4,4'-di-tert-butyl-2,2'-bypyridine)hydridobis(triphenylphosphane)ruthenium(II) hexaflurophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.849(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.960(2)
_cell_length_b                   11.7394(5)
_cell_length_c                   31.263(2)
_cell_measurement_reflns_used    7682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0310
_cell_measurement_theta_min      1.8050
_cell_volume                     10342.3(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'KM-4 CCD four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22635
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.296
_diffrn_reflns_theta_min         1.868
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         11777
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0823P)²+75.7001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                7510
_reflns_number_total             11777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3074sup1.cif
_cod_data_source_block           Rudtbbpy
_cod_original_cell_volume        10342.5(13)
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               2312870
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C2 0.6563(2) 0.1343(6) 0.0158(2) 0.0393(15) Uani d 1 . .
H H2 0.6866 0.1192 0.0154 0.059 Uiso calc 1 . .
C C3 0.6185(2) 0.1201(6) -0.0235(2) 0.0430(16) Uani d 1 . .
H H3 0.6237 0.0964 -0.0499 0.065 Uiso calc 1 . .
C C4 0.5729(2) 0.1408(6) -0.0245(2) 0.0399(15) Uani d 1 . .
C C5 0.5683(2) 0.1758(5) 0.0159(2) 0.0370(14) Uani d 1 . .
H H5 0.5382 0.1908 0.0169 0.056 Uiso calc 1 . .
C C6 0.5621(2) 0.2618(6) 0.1049(2) 0.0419(15) Uani d 1 . .
H H6 0.5337 0.2568 0.0806 0.063 Uiso calc 1 . .
C C7 0.5615(3) 0.2995(6) 0.1464(3) 0.0486(18) Uani d 1 . .
C C8 0.6048(3) 0.3076(6) 0.1802(2) 0.0507(18) Uani d 1 . .
H H8 0.6064 0.3347 0.2086 0.076 Uiso calc 1 . .
C C9 0.6462(3) 0.2765(6) 0.1731(2) 0.0435(16) Uani d 1 . .
H H9 0.6749 0.2828 0.1969 0.065 Uiso calc 1 . .
C C11 0.6074(2) 0.1891(5) 0.0549(2) 0.0335(13) Uani d 1 . .
C C12 0.6043(2) 0.2310(5) 0.0986(2) 0.0317(13) Uani d 1 . .
C C13 0.5302(3) 0.1271(10) -0.0689(3) 0.082(2) Uani d 1 . .
C C14 0.5370(4) 0.2116(12) -0.1033(3) 0.118(5) Uani d 1 . .
H H14A 0.5138 0.1973 -0.1327 0.177 Uiso calc 1 . .
H H14B 0.5683 0.2027 -0.1049 0.177 Uiso calc 1 . .
H H14C 0.5333 0.2878 -0.0939 0.177 Uiso calc 1 . .
C C15 0.4846(3) 0.1505(10) -0.0612(3) 0.082(2) Uani d 1 . .
H H15A 0.4597 0.1597 -0.0900 0.124 Uiso calc 1 . .
H H15B 0.4876 0.2190 -0.0437 0.124 Uiso calc 1 . .
H H15C 0.4772 0.0879 -0.0451 0.124 Uiso calc 1 . .
C C16 0.5311(4) 0.0076(11) -0.0866(4) 0.116(5) Uani d 1 . .
H H16A 0.5313 -0.0464 -0.0635 0.174 Uiso calc 1 . .
H H16B 0.5591 -0.0021 -0.0946 0.174 Uiso calc 1 . .
H H16C 0.5035 -0.0044 -0.1130 0.174 Uiso calc 1 . .
C C17 0.5159(3) 0.3380(9) 0.1544(3) 0.078(3) Uani d 1 . .
C C18 0.5204(5) 0.4629(12) 0.1657(5) 0.122(3) Uani d 1 . .
H H18A 0.5362 0.5005 0.1477 0.183 Uiso calc 1 . .
H H18B 0.5384 0.4726 0.1974 0.183 Uiso calc 1 . .
H H18C 0.4893 0.4952 0.1593 0.183 Uiso calc 1 . .
C C19 0.4717(3) 0.3189(9) 0.1136(4) 0.085(3) Uani d 1 . .
H H19A 0.4444 0.3438 0.1205 0.128 Uiso calc 1 . .
H H19B 0.4687 0.2392 0.1062 0.128 Uiso calc 1 . .
H H19C 0.4740 0.3614 0.0882 0.128 Uiso calc 1 . .
C C20 0.5107(5) 0.2659(12) 0.1927(5) 0.122(3) Uani d 1 . .
H H20A 0.4826 0.2886 0.1988 0.183 Uiso calc 1 . .
H H20B 0.5379 0.2766 0.2196 0.183 Uiso calc 1 . .
H H20C 0.5082 0.1871 0.1841 0.183 Uiso calc 1 . .
C C21 0.7547(2) 0.2127(5) 0.1730(3) 0.0424(16) Uani d 1 . .
C C31 0.6706(2) -0.0273(5) 0.1728(2) 0.0340(14) Uani d 1 . .
C C32 0.6832(3) 0.0329(6) 0.2130(2) 0.0464(17) Uani d 1 . .
H H32 0.7106 0.0770 0.2217 0.070 Uiso calc 1 . .
C C33 0.6559(3) 0.0289(6) 0.2406(3) 0.0501(18) Uani d 1 . .
H H33 0.6644 0.0722 0.2670 0.075 Uiso calc 1 . .
C C34 0.6165(3) -0.0378(7) 0.2294(3) 0.0537(19) Uani d 1 . .
H H34 0.5982 -0.0412 0.2481 0.081 Uiso calc 1 . .
C C35 0.6042(3) -0.1005(7) 0.1897(3) 0.059(2) Uani d 1 . .
H H35 0.5770 -0.1455 0.1816 0.088 Uiso calc 1 . .
C C36 0.6310(3) -0.0977(6) 0.1623(2) 0.0472(17) Uani d 1 . .
H H36 0.6228 -0.1430 0.1363 0.071 Uiso calc 1 . .
C C41 0.6818(3) -0.1011(5) 0.0872(2) 0.0401(15) Uani d 1 . .
C C42 0.6344(3) -0.0970(6) 0.0600(2) 0.0485(18) Uani d 1 . .
H H42 0.6140 -0.0462 0.0669 0.073 Uiso calc 1 . .
C C43 0.6172(3) -0.1688(7) 0.0226(3) 0.065(2) Uani d 1 . .
H H43 0.5851 -0.1678 0.0053 0.097 Uiso calc 1 . .
C C44 0.6467(4) -0.2394(8) 0.0114(3) 0.082(3) Uani d 1 . .
H H44 0.6349 -0.2864 -0.0139 0.123 Uiso calc 1 . .
C C45 0.6946(4) -0.2429(8) 0.0371(3) 0.074(3) Uani d 1 . .
H H45 0.7149 -0.2914 0.0289 0.111 Uiso calc 1 . .
C C46 0.7118(3) -0.1747(6) 0.0748(3) 0.056(2) Uani d 1 . .
H H46 0.7439 -0.1775 0.0922 0.084 Uiso calc 1 . .
C C51 0.7617(2) -0.0721(5) 0.1666(2) 0.0374(14) Uani d 1 . .
C C52 0.7610(3) -0.1765(6) 0.1883(2) 0.0456(16) Uani d 1 . .
H H52 0.7323 -0.2076 0.1878 0.068 Uiso calc 1 . .
C C53 0.8030(3) -0.2327(7) 0.2103(3) 0.056(2) Uani d 1 . .
H H53 0.8023 -0.3027 0.2240 0.084 Uiso calc 1 . .
C C54 0.8458(3) -0.1862(7) 0.2121(3) 0.061(2) Uani d 1 . .
H H54 0.8740 -0.2239 0.2277 0.092 Uiso calc 1 . .
C C55 0.8472(3) -0.0839(7) 0.1909(3) 0.060(2) Uani d 1 . .
H H55 0.8760 -0.0537 0.1912 0.089 Uiso calc 1 . .
C C56 0.8053(2) -0.0265(6) 0.1690(3) 0.0493(18) Uani d 1 . .
H H56 0.8064 0.0438 0.1557 0.074 Uiso calc 1 . .
C C61 0.6998(3) 0.4167(5) 0.0367(2) 0.0411(16) Uani d 1 . .
C C62 0.7309(3) 0.4499(7) 0.0142(3) 0.057(2) Uani d 1 . .
H H62 0.7634 0.4524 0.0300 0.085 Uiso calc 1 . .
C C63 0.7138(4) 0.4789(8) -0.0312(3) 0.073(3) Uani d 1 . .
H H63 0.7348 0.4993 -0.0460 0.109 Uiso calc 1 . .
C C64 0.6662(4) 0.4778(8) -0.0547(3) 0.074(3) Uani d 1 . .
H H64 0.6548 0.5009 -0.0850 0.110 Uiso calc 1 . .
C C65 0.6347(3) 0.4425(7) -0.0337(3) 0.060(2) Uani d 1 . .
H H65 0.6023 0.4396 -0.0497 0.090 Uiso calc 1 . .
C C66 0.6523(3) 0.4117(6) 0.0117(3) 0.0479(17) Uani d 1 . .
H H66 0.6313 0.3867 0.0257 0.072 Uiso calc 1 . .
C C71 0.6940(2) 0.4807(5) 0.1249(2) 0.0405(15) Uani d 1 . .
C C72 0.7145(3) 0.4910(6) 0.1725(3) 0.0539(19) Uani d 1 . .
H H72 0.7434 0.4559 0.1875 0.081 Uiso calc 1 . .
C C73 0.6924(3) 0.5518(6) 0.1968(3) 0.060(2) Uani d 1 . .
H H73 0.7062 0.5572 0.2282 0.090 Uiso calc 1 . .
C C74 0.6498(3) 0.6053(7) 0.1750(3) 0.068(2) Uani d 1 . .
H H74 0.6342 0.6448 0.1915 0.103 Uiso calc 1 . .
C C75 0.6309(3) 0.5992(7) 0.1288(3) 0.067(2) Uani d 1 . .
H H75 0.6026 0.6372 0.1140 0.100 Uiso calc 1 . .
C C76 0.6525(3) 0.5379(6) 0.1032(3) 0.0513(18) Uani d 1 . .
H H76 0.6390 0.5357 0.0717 0.077 Uiso calc 1 . .
C C81 0.7832(3) 0.4239(6) 0.1161(2) 0.0455(17) Uani d 1 . .
C C82 0.8196(3) 0.3460(8) 0.1241(3) 0.069(2) Uani d 1 . .
H H82 0.8124 0.2692 0.1185 0.103 Uiso calc 1 . .
C C83 0.8671(3) 0.3794(11) 0.1404(4) 0.096(4) Uani d 1 . .
H H83 0.8911 0.3253 0.1463 0.145 Uiso calc 1 . .
C C84 0.8781(4) 0.4936(11) 0.1477(4) 0.088(3) Uani d 1 . .
H H84 0.9096 0.5168 0.1584 0.131 Uiso calc 1 . .
C C85 0.8427(4) 0.5722(9) 0.1390(4) 0.082(3) Uani d 1 . .
H H85 0.8501 0.6492 0.1432 0.123 Uiso calc 1 . .
C C86 0.7957(3) 0.5381(7) 0.1242(3) 0.063(2) Uani d 1 . .
H H86 0.7720 0.5926 0.1196 0.095 Uiso calc 1 . .
N N1 0.65141(17) 0.1689(4) 0.05488(17) 0.0306(11) Uani d 1 . .
N N10 0.64606(18) 0.2373(4) 0.13261(17) 0.0330(11) Uani d 1 . .
O O22 0.7821(2) 0.2266(5) 0.20851(19) 0.0660(16) Uani d 1 . .
P P1 0.70560(6) -0.00359(13) 0.13538(5) 0.0311(3) Uani d 1 . .
P P2 0.72136(6) 0.37916(13) 0.09710(6) 0.0347(4) Uani d 1 . .
Ru Ru1 0.70855(2) 0.19031(4) 0.11705(2) 0.03090(16) Uani d 1 . .
H H1 0.753(2) 0.156(6) 0.099(2) 0.046 Uiso d 1 . .
F F1A 0.4760(2) 0.3830(5) 0.0065(2) 0.1007(19) Uani d 1 . .
F F2A 0.5176(5) 0.4469(9) -0.0355(5) 0.214(4) Uani d 1 . .
F F3A 0.5455(5) 0.4644(9) 0.0376(5) 0.214(4) Uani d 1 . .
F F4B 0.5319(4) 0.6486(11) 0.2800(4) 0.210(3) Uani d 1 . .
F F5B 0.5372(4) 0.8235(11) 0.2813(4) 0.210(3) Uani d 1 . .
F F6B 0.5294(3) 0.7438(10) 0.2176(3) 0.166(4) Uani d 1 . .
P P3A 0.5000 0.5000 0.0000 0.0585(8) Uani d 1 . .
P P3B 0.5000 0.7493(4) 0.2500 0.0778(11) Uani d 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C2 C3 . . 122.8(6) ?
N1 C2 H2 . . 118.6 ?
C3 C2 H2 . . 118.6 ?
C2 C3 C4 . . 120.6(6) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C3 C4 C5 . . 116.1(6) ?
C3 C4 C13 . . 120.9(6) ?
C5 C4 C13 . . 123.0(6) ?
C11 C5 C4 . . 121.5(6) ?
C11 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
C7 C6 C12 . . 121.2(7) ?
C7 C6 H6 . . 119.4 ?
C12 C6 H6 . . 119.4 ?
C8 C7 C6 . . 115.9(7) ?
C8 C7 C17 . . 121.1(7) ?
C6 C7 C17 . . 122.9(8) ?
C7 C8 C9 . . 121.7(7) ?
C7 C8 H8 . . 119.2 ?
C9 C8 H8 . . 119.2 ?
N10 C9 C8 . . 121.8(7) ?
N10 C9 H9 . . 119.1 ?
C8 C9 H9 . . 119.1 ?
N1 C11 C5 . . 121.2(6) ?
N1 C11 C12 . . 115.4(5) ?
C5 C11 C12 . . 123.4(6) ?
N10 C12 C6 . . 121.6(6) ?
N10 C12 C11 . . 114.5(5) ?
C6 C12 C11 . . 124.0(6) ?
C15 C13 C16 . . 111.3(9) ?
C15 C13 C14 . . 110.1(10) ?
C16 C13 C14 . . 108.7(10) ?
C15 C13 C4 . . 111.2(7) ?
C16 C13 C4 . . 108.2(8) ?
C14 C13 C4 . . 107.3(8) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 C19 . . 109.0(10) ?
C18 C17 C20 . . 112.5(9) ?
C19 C17 C20 . . 106.8(9) ?
C18 C17 C7 . . 108.1(8) ?
C19 C17 C7 . . 113.0(7) ?
C20 C17 C7 . . 107.5(9) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O22 C21 Ru1 . . 177.6(7) ?
C32 C31 C36 . . 117.8(6) ?
C32 C31 P1 . . 117.7(5) ?
C36 C31 P1 . . 124.4(5) ?
C33 C32 C31 . . 121.2(7) ?
C33 C32 H32 . . 119.4 ?
C31 C32 H32 . . 119.4 ?
C34 C33 C32 . . 120.5(7) ?
C34 C33 H33 . . 119.8 ?
C32 C33 H33 . . 119.8 ?
C33 C34 C35 . . 118.9(7) ?
C33 C34 H34 . . 120.6 ?
C35 C34 H34 . . 120.6 ?
C36 C35 C34 . . 121.2(7) ?
C36 C35 H35 . . 119.4 ?
C34 C35 H35 . . 119.4 ?
C35 C36 C31 . . 120.3(7) ?
C35 C36 H36 . . 119.8 ?
C31 C36 H36 . . 119.8 ?
C42 C41 C46 . . 118.4(7) ?
C42 C41 P1 . . 120.9(5) ?
C46 C41 P1 . . 120.5(6) ?
C41 C42 C43 . . 120.2(8) ?
C41 C42 H42 . . 119.9 ?
C43 C42 H42 . . 119.9 ?
C44 C43 C42 . . 120.4(9) ?
C44 C43 H43 . . 119.8 ?
C42 C43 H43 . . 119.8 ?
C43 C44 C45 . . 120.6(9) ?
C43 C44 H44 . . 119.7 ?
C45 C44 H44 . . 119.7 ?
C46 C45 C44 . . 119.7(9) ?
C46 C45 H45 . . 120.1 ?
C44 C45 H45 . . 120.1 ?
C45 C46 C41 . . 120.6(8) ?
C45 C46 H46 . . 119.7 ?
C41 C46 H46 . . 119.7 ?
C56 C51 C52 . . 118.5(6) ?
C56 C51 P1 . . 122.7(5) ?
C52 C51 P1 . . 118.8(5) ?
C53 C52 C51 . . 119.8(7) ?
C53 C52 H52 . . 120.1 ?
C51 C52 H52 . . 120.1 ?
C54 C53 C52 . . 120.7(8) ?
C54 C53 H53 . . 119.7 ?
C52 C53 H53 . . 119.7 ?
C55 C54 C53 . . 120.2(7) ?
C55 C54 H54 . . 119.9 ?
C53 C54 H54 . . 119.9 ?
C54 C55 C56 . . 119.5(8) ?
C54 C55 H55 . . 120.2 ?
C56 C55 H55 . . 120.2 ?
C55 C56 C51 . . 121.2(7) ?
C55 C56 H56 . . 119.4 ?
C51 C56 H56 . . 119.4 ?
C66 C61 C62 . . 117.6(7) ?
C66 C61 P2 . . 120.8(5) ?
C62 C61 P2 . . 121.6(6) ?
C63 C62 C61 . . 120.5(8) ?
C63 C62 H62 . . 119.7 ?
C61 C62 H62 . . 119.7 ?
C64 C63 C62 . . 120.5(8) ?
C64 C63 H63 . . 119.7 ?
C62 C63 H63 . . 119.7 ?
C63 C64 C65 . . 120.1(8) ?
C63 C64 H64 . . 119.9 ?
C65 C64 H64 . . 119.9 ?
C66 C65 C64 . . 118.8(8) ?
C66 C65 H65 . . 120.6 ?
C64 C65 H65 . . 120.6 ?
C61 C66 C65 . . 122.3(7) ?
C61 C66 H66 . . 118.9 ?
C65 C66 H66 . . 118.9 ?
C76 C71 C72 . . 118.4(7) ?
C76 C71 P2 . . 124.3(6) ?
C72 C71 P2 . . 117.0(5) ?
C73 C72 C71 . . 120.9(7) ?
C73 C72 H72 . . 119.6 ?
C71 C72 H72 . . 119.6 ?
C72 C73 C74 . . 120.4(8) ?
C72 C73 H73 . . 119.8 ?
C74 C73 H73 . . 119.8 ?
C75 C74 C73 . . 118.8(8) ?
C75 C74 H74 . . 120.6 ?
C73 C74 H74 . . 120.6 ?
C74 C75 C76 . . 122.0(8) ?
C74 C75 H75 . . 119.0 ?
C76 C75 H75 . . 119.0 ?
C71 C76 C75 . . 119.4(7) ?
C71 C76 H76 . . 120.3 ?
C75 C76 H76 . . 120.3 ?
C82 C81 C86 . . 117.2(7) ?
C82 C81 P2 . . 121.5(6) ?
C86 C81 P2 . . 121.2(6) ?
C81 C82 C83 . . 121.7(9) ?
C81 C82 H82 . . 119.1 ?
C83 C82 H82 . . 119.1 ?
C84 C83 C82 . . 119.4(10) ?
C84 C83 H83 . . 120.3 ?
C82 C83 H83 . . 120.3 ?
C85 C84 C83 . . 119.8(9) ?
C85 C84 H84 . . 120.1 ?
C83 C84 H84 . . 120.1 ?
C84 C85 C86 . . 120.4(9) ?
C84 C85 H85 . . 119.8 ?
C86 C85 H85 . . 119.8 ?
C85 C86 C81 . . 121.3(9) ?
C85 C86 H86 . . 119.3 ?
C81 C86 H86 . . 119.3 ?
C2 N1 C11 . . 117.8(5) ?
C2 N1 Ru1 . . 124.5(4) ?
C11 N1 Ru1 . . 117.7(4) ?
C12 N10 C9 . . 117.9(6) ?
C12 N10 Ru1 . . 117.0(4) ?
C9 N10 Ru1 . . 125.0(5) ?
C51 P1 C41 . . 101.3(3) ?
C51 P1 C31 . . 102.4(3) ?
C41 P1 C31 . . 106.4(3) ?
C51 P1 Ru1 . . 116.9(2) ?
C41 P1 Ru1 . . 116.1(2) ?
C31 P1 Ru1 . . 112.2(2) ?
C81 P2 C71 . . 103.2(3) ?
C81 P2 C61 . . 103.3(3) ?
C71 P2 C61 . . 106.0(3) ?
C81 P2 Ru1 . . 115.0(2) ?
C71 P2 Ru1 . . 110.3(2) ?
C61 P2 Ru1 . . 117.7(2) ?
C21 Ru1 N1 . . 175.5(3) ?
C21 Ru1 N10 . . 100.2(3) ?
N1 Ru1 N10 . . 75.26(19) ?
C21 Ru1 P1 . . 89.1(2) ?
N1 Ru1 P1 . . 91.33(13) ?
N10 Ru1 P1 . . 94.89(14) ?
C21 Ru1 P2 . . 88.9(2) ?
N1 Ru1 P2 . . 91.27(13) ?
N10 Ru1 P2 . . 92.89(14) ?
P1 Ru1 P2 . . 172.20(6) ?
C21 Ru1 H1 . . 85(2) ?
N1 Ru1 H1 . . 99(2) ?
N10 Ru1 H1 . . 174(2) ?
P1 Ru1 H1 . . 87(2) ?
P2 Ru1 H1 . . 85(2) ?
F2A P3A F2A . 5_665 180.0 ?
F2A P3A F3A . . 90.5(6) ?
F2A P3A F3A 5_665 . 89.5(6) ?
F2A P3A F3A . 5_665 89.5(6) ?
F2A P3A F3A 5_665 5_665 90.5(6) ?
F3A P3A F3A . 5_665 180.0(15) ?
F2A P3A F1A . . 91.3(4) ?
F2A P3A F1A 5_665 . 88.7(4) ?
F3A P3A F1A . . 89.4(4) ?
F3A P3A F1A 5_665 . 90.6(4) ?
F2A P3A F1A . 5_665 88.7(4) ?
F2A P3A F1A 5_665 5_665 91.3(4) ?
F3A P3A F1A . 5_665 90.6(4) ?
F3A P3A F1A 5_665 5_665 89.4(4) ?
F1A P3A F1A . 5_665 180.0(4) ?
F5B P3B F5B 2_655 . 108.5(11) ?
F5B P3B F6B 2_655 2_655 89.3(6) ?
F5B P3B F6B . 2_655 93.5(6) ?
F5B P3B F6B 2_655 . 93.5(6) ?
F5B P3B F6B . . 89.3(6) ?
F6B P3B F6B 2_655 . 175.2(9) ?
F5B P3B F4B 2_655 2_655 83.3(6) ?
F5B P3B F4B . 2_655 167.9(8) ?
F6B P3B F4B 2_655 2_655 89.6(6) ?
F6B P3B F4B . 2_655 86.9(6) ?
F5B P3B F4B 2_655 . 167.9(8) ?
F5B P3B F4B . . 83.3(6) ?
F6B P3B F4B 2_655 . 86.9(6) ?
F6B P3B F4B . . 89.6(6) ?
F4B P3B F4B 2_655 . 85.2(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2 N1 . 1.343(8) ?
C2 C3 . 1.369(9) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.379(9) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.378(9) ?
C4 C13 . 1.544(10) ?
C5 C11 . 1.385(9) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.377(9) ?
C6 C12 . 1.393(9) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.371(11) ?
C7 C17 . 1.538(11) ?
C8 C9 . 1.380(10) ?
C8 H8 . 0.9300 ?
C9 N10 . 1.345(8) ?
C9 H9 . 0.9300 ?
C11 N1 . 1.340(8) ?
C11 C12 . 1.485(8) ?
C12 N10 . 1.340(8) ?
C13 C15 . 1.489(12) ?
C13 C16 . 1.512(14) ?
C13 C14 . 1.528(15) ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C18 . 1.504(16) ?
C17 C19 . 1.510(14) ?
C17 C20 . 1.518(16) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 O22 . 1.146(8) ?
C21 Ru1 . 1.844(7) ?
C31 C32 . 1.379(9) ?
C31 C36 . 1.391(9) ?
C31 P1 . 1.837(7) ?
C32 C33 . 1.374(10) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.360(10) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.380(11) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.360(10) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C41 C42 . 1.387(10) ?
C41 C46 . 1.393(10) ?
C41 P1 . 1.833(7) ?
C42 C43 . 1.390(10) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.343(13) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.386(14) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.372(11) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C51 C56 . 1.390(9) ?
C51 C52 . 1.405(9) ?
C51 P1 . 1.820(6) ?
C52 C53 . 1.379(10) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.379(12) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.379(11) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.381(10) ?
C55 H55 . 0.9300 ?
C56 H56 . 0.9300 ?
C61 C66 . 1.373(10) ?
C61 C62 . 1.400(10) ?
C61 P2 . 1.830(7) ?
C62 C63 . 1.378(11) ?
C62 H62 . 0.9300 ?
C63 C64 . 1.365(13) ?
C63 H63 . 0.9300 ?
C64 C65 . 1.384(12) ?
C64 H64 . 0.9300 ?
C65 C66 . 1.382(10) ?
C65 H65 . 0.9300 ?
C66 H66 . 0.9300 ?
C71 C76 . 1.373(10) ?
C71 C72 . 1.408(10) ?
C71 P2 . 1.824(7) ?
C72 C73 . 1.366(10) ?
C72 H72 . 0.9300 ?
C73 C74 . 1.378(12) ?
C73 H73 . 0.9300 ?
C74 C75 . 1.361(12) ?
C74 H74 . 0.9300 ?
C75 C76 . 1.390(11) ?
C75 H75 . 0.9300 ?
C76 H76 . 0.9300 ?
C81 C82 . 1.381(11) ?
C81 C86 . 1.392(10) ?
C81 P2 . 1.820(7) ?
C82 C83 . 1.392(12) ?
C82 H82 . 0.9300 ?
C83 C84 . 1.381(15) ?
C83 H83 . 0.9300 ?
C84 C85 . 1.362(15) ?
C84 H84 . 0.9300 ?
C85 C86 . 1.383(12) ?
C85 H85 . 0.9300 ?
C86 H86 . 0.9300 ?
N1 Ru1 . 2.124(5) ?
N10 Ru1 . 2.160(5) ?
P1 Ru1 . 2.3562(16) ?
P2 Ru1 . 2.3694(16) ?
Ru1 H1 . 1.67(6) ?
F1A P3A . 1.595(5) ?
F2A P3A . 1.517(14) ?
F3A P3A . 1.526(14) ?
F4B P3B . 1.607(13) ?
F5B P3B . 1.489(12) ?
F6B P3B . 1.552(7) ?
P3A F2A 5_665 1.517(14) ?
P3A F3A 5_665 1.526(14) ?
P3A F1A 5_665 1.595(5) ?
P3B F5B 2_655 1.489(12) ?
P3B F6B 2_655 1.552(7) ?
P3B F4B 2_655 1.606(13) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 C4 . . . . -0.4(11) ?
C2 C3 C4 C5 . . . . 0.1(10) ?
C2 C3 C4 C13 . . . . 178.9(8) ?
C3 C4 C5 C11 . . . . -0.1(10) ?
C13 C4 C5 C11 . . . . -178.8(8) ?
C12 C6 C7 C8 . . . . 1.8(10) ?
C12 C6 C7 C17 . . . . 178.0(7) ?
C6 C7 C8 C9 . . . . -1.8(11) ?
C17 C7 C8 C9 . . . . -178.1(8) ?
C7 C8 C9 N10 . . . . 0.4(11) ?
C4 C5 C11 N1 . . . . 0.3(10) ?
C4 C5 C11 C12 . . . . 177.5(6) ?
C7 C6 C12 N10 . . . . -0.3(10) ?
C7 C6 C12 C11 . . . . 179.6(6) ?
N1 C11 C12 N10 . . . . -3.1(8) ?
C5 C11 C12 N10 . . . . 179.6(6) ?
N1 C11 C12 C6 . . . . 176.9(6) ?
C5 C11 C12 C6 . . . . -0.4(10) ?
C3 C4 C13 C15 . . . . 178.3(8) ?
C5 C4 C13 C15 . . . . -3.0(13) ?
C3 C4 C13 C16 . . . . 55.8(12) ?
C5 C4 C13 C16 . . . . -125.5(9) ?
C3 C4 C13 C14 . . . . -61.3(11) ?
C5 C4 C13 C14 . . . . 117.4(9) ?
C8 C7 C17 C18 . . . . 61.0(12) ?
C6 C7 C17 C18 . . . . -115.1(10) ?
C8 C7 C17 C19 . . . . -178.2(8) ?
C6 C7 C17 C19 . . . . 5.8(13) ?
C8 C7 C17 C20 . . . . -60.7(12) ?
C6 C7 C17 C20 . . . . 123.3(10) ?
C36 C31 C32 C33 . . . . -3.8(10) ?
P1 C31 C32 C33 . . . . 173.2(6) ?
C31 C32 C33 C34 . . . . 2.2(12) ?
C32 C33 C34 C35 . . . . -0.6(12) ?
C33 C34 C35 C36 . . . . 0.9(12) ?
C34 C35 C36 C31 . . . . -2.6(12) ?
C32 C31 C36 C35 . . . . 4.0(10) ?
P1 C31 C36 C35 . . . . -172.7(6) ?
C46 C41 C42 C43 . . . . 2.9(11) ?
P1 C41 C42 C43 . . . . 177.7(6) ?
C41 C42 C43 C44 . . . . -2.6(13) ?
C42 C43 C44 C45 . . . . 0.7(15) ?
C43 C44 C45 C46 . . . . 0.8(15) ?
C44 C45 C46 C41 . . . . -0.5(14) ?
C42 C41 C46 C45 . . . . -1.3(11) ?
P1 C41 C46 C45 . . . . -176.2(7) ?
C56 C51 C52 C53 . . . . -1.7(10) ?
P1 C51 C52 C53 . . . . 176.8(6) ?
C51 C52 C53 C54 . . . . 1.5(11) ?
C52 C53 C54 C55 . . . . -1.7(12) ?
C53 C54 C55 C56 . . . . 2.1(12) ?
C54 C55 C56 C51 . . . . -2.4(12) ?
C52 C51 C56 C55 . . . . 2.2(11) ?
P1 C51 C56 C55 . . . . -176.3(6) ?
C66 C61 C62 C63 . . . . 1.5(11) ?
P2 C61 C62 C63 . . . . -179.3(6) ?
C61 C62 C63 C64 . . . . 1.3(14) ?
C62 C63 C64 C65 . . . . -3.0(15) ?
C63 C64 C65 C66 . . . . 1.8(14) ?
C62 C61 C66 C65 . . . . -2.7(11) ?
P2 C61 C66 C65 . . . . 178.1(6) ?
C64 C65 C66 C61 . . . . 1.1(12) ?
C76 C71 C72 C73 . . . . 3.1(11) ?
P2 C71 C72 C73 . . . . -170.2(6) ?
C71 C72 C73 C74 . . . . -0.6(12) ?
C72 C73 C74 C75 . . . . -2.0(13) ?
C73 C74 C75 C76 . . . . 2.0(14) ?
C72 C71 C76 C75 . . . . -3.1(11) ?
P2 C71 C76 C75 . . . . 169.8(6) ?
C74 C75 C76 C71 . . . . 0.5(13) ?
C86 C81 C82 C83 . . . . 1.0(14) ?
P2 C81 C82 C83 . . . . -177.3(8) ?
C81 C82 C83 C84 . . . . -1.7(16) ?
C82 C83 C84 C85 . . . . 0.3(17) ?
C83 C84 C85 C86 . . . . 1.7(16) ?
C84 C85 C86 C81 . . . . -2.5(15) ?
C82 C81 C86 C85 . . . . 1.0(13) ?
P2 C81 C86 C85 . . . . 179.4(7) ?
C3 C2 N1 C11 . . . . 0.7(9) ?
C3 C2 N1 Ru1 . . . . 179.2(5) ?
C5 C11 N1 C2 . . . . -0.6(9) ?
C12 C11 N1 C2 . . . . -178.0(5) ?
C5 C11 N1 Ru1 . . . . -179.3(5) ?
C12 C11 N1 Ru1 . . . . 3.4(7) ?
C6 C12 N10 C9 . . . . -1.2(9) ?
C11 C12 N10 C9 . . . . 178.9(5) ?
C6 C12 N10 Ru1 . . . . -178.6(5) ?
C11 C12 N10 Ru1 . . . . 1.4(7) ?
C8 C9 N10 C12 . . . . 1.2(9) ?
C8 C9 N10 Ru1 . . . . 178.4(5) ?
C56 C51 P1 C41 . . . . 109.5(6) ?
C52 C51 P1 C41 . . . . -69.0(6) ?
C56 C51 P1 C31 . . . . -140.8(6) ?
C52 C51 P1 C31 . . . . 40.8(6) ?
C56 C51 P1 Ru1 . . . . -17.7(7) ?
C52 C51 P1 Ru1 . . . . 163.8(5) ?
C42 C41 P1 C51 . . . . 164.6(6) ?
C46 C41 P1 C51 . . . . -20.7(6) ?
C42 C41 P1 C31 . . . . 57.9(6) ?
C46 C41 P1 C31 . . . . -127.4(6) ?
C42 C41 P1 Ru1 . . . . -67.7(6) ?
C46 C41 P1 Ru1 . . . . 107.0(6) ?
C32 C31 P1 C51 . . . . 71.2(6) ?
C36 C31 P1 C51 . . . . -112.1(6) ?
C32 C31 P1 C41 . . . . 177.0(5) ?
C36 C31 P1 C41 . . . . -6.2(7) ?
C32 C31 P1 Ru1 . . . . -55.0(6) ?
C36 C31 P1 Ru1 . . . . 121.7(5) ?
C82 C81 P2 C71 . . . . 145.3(7) ?
C86 C81 P2 C71 . . . . -33.0(7) ?
C82 C81 P2 C61 . . . . -104.4(7) ?
C86 C81 P2 C61 . . . . 77.3(7) ?
C82 C81 P2 Ru1 . . . . 25.1(8) ?
C86 C81 P2 Ru1 . . . . -153.1(6) ?
C76 C71 P2 C81 . . . . 132.4(6) ?
C72 C71 P2 C81 . . . . -54.6(6) ?
C76 C71 P2 C61 . . . . 24.2(7) ?
C72 C71 P2 C61 . . . . -162.9(5) ?
C76 C71 P2 Ru1 . . . . -104.3(6) ?
C72 C71 P2 Ru1 . . . . 68.7(6) ?
C66 C61 P2 C81 . . . . -170.1(6) ?
C62 C61 P2 C81 . . . . 10.8(7) ?
C66 C61 P2 C71 . . . . -62.0(6) ?
C62 C61 P2 C71 . . . . 118.9(6) ?
C66 C61 P2 Ru1 . . . . 62.0(6) ?
C62 C61 P2 Ru1 . . . . -117.1(6) ?

_cod_database_fobs_code 2312870
