#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:02:34 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312527.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_2312527
loop_
_publ_author_name
'Wysocki, Waldemar'
'Kamecka, Anna'
'Karczmarzyk, Zbigniew'
_publ_section_title
;
 Synthesis and structural characterizations of three
 carbonyl(α-diimine)hydrido(triphenylphosphine)ruthenium(II)
 complexes with derivatives of 1,10-phenanthroline.
;
_journal_coeditor_code           YD3043
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              319
_journal_page_last               330
_journal_paper_doi               10.1107/S2053229624005898
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ru H (C12 H8 N2) (C18 H15 P)2 (C O)] P F6'
_chemical_formula_moiety         'C49 H39 N2 O P2 Ru +, F6 P -'
_chemical_formula_sum            'C49 H39 F6 N2 O P3 Ru'
_chemical_formula_weight         979.80
_chemical_name_systematic
'Carbonylhydrido(1,10-phenanthroline-κ²N,N)bis(triphenylphosphane-κP)ruthenium(II) hexafluoridophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 97.528(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5442(6)
_cell_length_b                   21.1741(13)
_cell_length_c                   21.9326(13)
_cell_measurement_reflns_used    6271
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.6730
_cell_measurement_theta_min      2.0870
_cell_volume                     4854.6(5)
_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
;
ORTEP-3 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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'KM4 CCD four-circle'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23138
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.029
_diffrn_reflns_theta_min         1.873
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Rigaku OD, 2022)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       needle
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         11206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0596
_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)+(0.0467P)²+2.6156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                6576
_reflns_number_total             11206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yd3043sup1.cif
_cod_data_source_block           1_Ruphen
_cod_depositor_comments
'Adding full bibliography for 2312527--2312529.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312527
_cod_database_fobs_code          2312527
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.3613(4) 0.2342(2) 0.0882(2) 0.0444(12) Uani d 1 . .
H H2 0.3043 0.2551 0.0591 0.067 Uiso calc 1 . .
C C3 0.4858(5) 0.2244(3) 0.0759(2) 0.0565(15) Uani d 1 . .
H H3 0.5113 0.2387 0.0393 0.085 Uiso calc 1 . .
C C4 0.5702(5) 0.1934(3) 0.1183(3) 0.0575(15) Uani d 1 . .
H H4 0.6537 0.1863 0.1106 0.086 Uiso calc 1 . .
C C5 0.6136(4) 0.1417(3) 0.2197(3) 0.0526(14) Uani d 1 . .
H H5 0.6980 0.1338 0.2140 0.079 Uiso calc 1 . .
C C6 0.5725(5) 0.1239(3) 0.2722(3) 0.0569(16) Uani d 1 . .
H H6 0.6297 0.1049 0.3026 0.085 Uiso calc 1 . .
C C7 0.3941(5) 0.1158(3) 0.3367(2) 0.0592(15) Uani d 1 . .
H H7 0.4461 0.0954 0.3682 0.089 Uiso calc 1 . .
C C8 0.2707(5) 0.1287(3) 0.3431(2) 0.0598(16) Uani d 1 . .
H H8 0.2384 0.1179 0.3792 0.090 Uiso calc 1 . .
C C9 0.1922(4) 0.1582(2) 0.2952(2) 0.0456(12) Uani d 1 . .
H H9 0.1075 0.1663 0.3002 0.068 Uiso calc 1 . .
C C11 0.4042(4) 0.1833(2) 0.1818(2) 0.0344(10) Uani d 1 . .
C C12 0.5313(4) 0.1726(2) 0.1723(2) 0.0423(12) Uani d 1 . .
C C13 0.3588(4) 0.1636(2) 0.2368(2) 0.0333(10) Uani d 1 . .
C C14 0.4439(4) 0.1333(2) 0.2829(2) 0.0448(12) Uani d 1 . .
C C21 -0.0290(4) 0.2414(2) 0.18322(19) 0.0373(11) Uani d 1 . .
C C31 0.1011(4) 0.3672(2) 0.25371(19) 0.0349(11) Uani d 1 . .
C C32 0.0324(4) 0.3329(2) 0.2928(2) 0.0410(12) Uani d 1 . .
H H32 0.0425 0.2893 0.2953 0.062 Uiso calc 1 . .
C C33 -0.0495(5) 0.3620(3) 0.3276(2) 0.0518(14) Uani d 1 . .
H H33 -0.0930 0.3382 0.3539 0.078 Uiso calc 1 . .
C C34 -0.0672(5) 0.4261(3) 0.3237(2) 0.0607(16) Uani d 1 . .
H H34 -0.1234 0.4461 0.3467 0.091 Uiso calc 1 . .
C C35 -0.0011(6) 0.4599(3) 0.2854(3) 0.0760(19) Uani d 1 . .
H H35 -0.0129 0.5034 0.2825 0.114 Uiso calc 1 . .
C C36 0.0824(5) 0.4314(3) 0.2510(2) 0.0563(15) Uani d 1 . .
H H36 0.1269 0.4558 0.2256 0.084 Uiso calc 1 . .
C C41 0.2530(4) 0.3855(2) 0.1559(2) 0.0393(11) Uani d 1 . .
C C42 0.2048(6) 0.3846(3) 0.0948(2) 0.0619(16) Uani d 1 . .
H H42 0.1473 0.3532 0.0798 0.093 Uiso calc 1 . .
C C43 0.2412(7) 0.4302(3) 0.0551(3) 0.090(2) Uani d 1 . .
H H43 0.2102 0.4286 0.0134 0.135 Uiso calc 1 . .
C C44 0.3225(7) 0.4776(3) 0.0771(3) 0.086(2) Uani d 1 . .
H H44 0.3456 0.5086 0.0505 0.129 Uiso calc 1 . .
C C45 0.3692(6) 0.4796(3) 0.1372(3) 0.0728(18) Uani d 1 . .
H H45 0.4245 0.5119 0.1519 0.109 Uiso calc 1 . .
C C46 0.3363(5) 0.4345(3) 0.1768(3) 0.0571(15) Uani d 1 . .
H H46 0.3697 0.4365 0.2182 0.086 Uiso calc 1 . .
C C51 0.3557(4) 0.3155(2) 0.26264(19) 0.0333(10) Uani d 1 . .
C C52 0.4731(4) 0.3122(2) 0.2405(2) 0.0442(12) Uani d 1 . .
H H52 0.4785 0.3209 0.1994 0.066 Uiso calc 1 . .
C C53 0.5824(4) 0.2960(3) 0.2796(3) 0.0541(14) Uani d 1 . .
H H53 0.6609 0.2940 0.2647 0.081 Uiso calc 1 . .
C C54 0.5747(5) 0.2830(3) 0.3402(3) 0.0586(16) Uani d 1 . .
H H54 0.6482 0.2723 0.3664 0.088 Uiso calc 1 . .
C C55 0.4595(5) 0.2857(3) 0.3626(2) 0.0529(14) Uani d 1 . .
H H55 0.4547 0.2764 0.4037 0.079 Uiso calc 1 . .
C C56 0.3508(4) 0.3023(2) 0.3241(2) 0.0421(12) Uani d 1 . .
H H56 0.2730 0.3047 0.3396 0.063 Uiso calc 1 . .
C C61 -0.0866(4) 0.1529(2) 0.05085(19) 0.0353(11) Uani d 1 . .
C C62 -0.1521(5) 0.1019(3) 0.0227(3) 0.0623(16) Uani d 1 . .
H H62 -0.1254 0.0610 0.0331 0.093 Uiso calc 1 . .
C C63 -0.2582(5) 0.1119(3) -0.0213(3) 0.0707(18) Uani d 1 . .
H H63 -0.3004 0.0776 -0.0412 0.106 Uiso calc 1 . .
C C64 -0.3004(5) 0.1715(3) -0.0354(2) 0.0578(16) Uani d 1 . .
H H64 -0.3729 0.1779 -0.0637 0.087 Uiso calc 1 . .
C C65 -0.2361(4) 0.2217(3) -0.0078(2) 0.0511(14) Uani d 1 . .
H H65 -0.2640 0.2625 -0.0178 0.077 Uiso calc 1 . .
C C66 -0.1296(4) 0.2125(3) 0.0351(2) 0.0451(13) Uani d 1 . .
H H66 -0.0865 0.2473 0.0536 0.068 Uiso calc 1 . .
C C71 0.0073(4) 0.0715(2) 0.1493(2) 0.0378(11) Uani d 1 . .
C C72 0.0196(5) 0.0098(2) 0.1299(2) 0.0501(13) Uani d 1 . .
H H72 0.0619 0.0017 0.0961 0.075 Uiso calc 1 . .
C C73 -0.0301(5) -0.0396(3) 0.1600(3) 0.0671(17) Uani d 1 . .
H H73 -0.0213 -0.0809 0.1466 0.101 Uiso calc 1 . .
C C74 -0.0929(5) -0.0278(3) 0.2102(3) 0.0656(18) Uani d 1 . .
H H74 -0.1280 -0.0613 0.2298 0.098 Uiso calc 1 . .
C C75 -0.1046(5) 0.0331(3) 0.2317(3) 0.0599(16) Uani d 1 . .
H H75 -0.1458 0.0409 0.2660 0.090 Uiso calc 1 . .
C C76 -0.0533(4) 0.0822(3) 0.2009(2) 0.0472(13) Uani d 1 . .
H H76 -0.0597 0.1233 0.2151 0.071 Uiso calc 1 . .
C C81 0.1723(4) 0.1085(2) 0.0612(2) 0.0362(11) Uani d 1 . .
C C82 0.1691(5) 0.1235(3) -0.0001(2) 0.0551(15) Uani d 1 . .
H H82 0.0999 0.1461 -0.0198 0.083 Uiso calc 1 . .
C C83 0.2657(5) 0.1057(3) -0.0326(3) 0.0704(18) Uani d 1 . .
H H83 0.2612 0.1161 -0.0741 0.106 Uiso calc 1 . .
C C84 0.3681(5) 0.0731(3) -0.0047(3) 0.0702(18) Uani d 1 . .
H H84 0.4334 0.0611 -0.0270 0.105 Uiso calc 1 . .
C C85 0.3747(5) 0.0581(3) 0.0561(3) 0.0606(16) Uani d 1 . .
H H85 0.4457 0.0367 0.0755 0.091 Uiso calc 1 . .
C C86 0.2767(4) 0.0745(2) 0.0892(2) 0.0455(13) Uani d 1 . .
H H86 0.2807 0.0628 0.1303 0.068 Uiso calc 1 . .
N N1 0.3201(3) 0.21500(17) 0.13991(15) 0.0303(8) Uani d 1 . .
N N10 0.2334(3) 0.17509(17) 0.24298(16) 0.0324(8) Uani d 1 . .
O O22 -0.1335(3) 0.24877(18) 0.19164(17) 0.0583(10) Uani d 1 . .
P P1 0.20877(10) 0.32570(6) 0.20867(5) 0.0311(3) Uani d 1 . .
P P2 0.05584(10) 0.14000(6) 0.10746(5) 0.0312(3) Uani d 1 . .
Ru Ru1 0.13362(3) 0.22792(2) 0.16511(2) 0.02912(11) Uani d 1 . .
H H1 0.091(4) 0.268(2) 0.1048(18) 0.044 Uiso d 1 . .
F F1 0.2674(4) 0.3598(3) -0.0938(2) 0.154(2) Uani d 1 . .
F F2 0.3636(4) 0.3100(3) -0.16019(17) 0.145(2) Uani d 1 . .
F F3 0.4537(6) 0.3923(3) -0.1173(4) 0.202(3) Uani d 1 . .
F F4 0.3542(6) 0.2677(3) -0.0703(3) 0.173(2) Uani d 1 . .
F F5 0.4378(4) 0.3501(3) -0.02516(19) 0.151(2) Uani d 1 . .
F F6 0.5354(4) 0.3011(3) -0.0929(2) 0.150(2) Uani d 1 . .
P P3 0.40207(14) 0.33290(9) -0.09289(7) 0.0635(5) 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(4) ?
N1 C2 H2 . . 118.6 ?
C3 C2 H2 . . 118.6 ?
C4 C3 C2 . . 119.1(5) ?
C4 C3 H3 . . 120.4 ?
C2 C3 H3 . . 120.4 ?
C3 C4 C12 . . 119.8(5) ?
C3 C4 H4 . . 120.1 ?
C12 C4 H4 . . 120.1 ?
C6 C5 C12 . . 121.6(5) ?
C6 C5 H5 . . 119.2 ?
C12 C5 H5 . . 119.2 ?
C5 C6 C14 . . 121.8(5) ?
C5 C6 H6 . . 119.1 ?
C14 C6 H6 . . 119.1 ?
C8 C7 C14 . . 120.3(5) ?
C8 C7 H7 . . 119.8 ?
C14 C7 H7 . . 119.8 ?
C7 C8 C9 . . 119.6(5) ?
C7 C8 H8 . . 120.2 ?
C9 C8 H8 . . 120.2 ?
N10 C9 C8 . . 122.8(5) ?
N10 C9 H9 . . 118.6 ?
C8 C9 H9 . . 118.6 ?
N1 C11 C12 . . 122.0(4) ?
N1 C11 C13 . . 117.1(4) ?
C12 C11 C13 . . 120.9(4) ?
C4 C12 C11 . . 118.3(4) ?
C4 C12 C5 . . 123.6(5) ?
C11 C12 C5 . . 118.0(5) ?
N10 C13 C14 . . 122.7(4) ?
N10 C13 C11 . . 118.0(4) ?
C14 C13 C11 . . 119.3(4) ?
C7 C14 C13 . . 116.7(4) ?
C7 C14 C6 . . 124.9(5) ?
C13 C14 C6 . . 118.4(5) ?
O22 C21 Ru1 . . 176.5(4) ?
C36 C31 C32 . . 117.3(5) ?
C36 C31 P1 . . 123.3(4) ?
C32 C31 P1 . . 119.4(4) ?
C33 C32 C31 . . 121.5(5) ?
C33 C32 H32 . . 119.2 ?
C31 C32 H32 . . 119.2 ?
C34 C33 C32 . . 120.0(5) ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C35 C34 C33 . . 118.9(5) ?
C35 C34 H34 . . 120.6 ?
C33 C34 H34 . . 120.6 ?
C34 C35 C36 . . 121.6(6) ?
C34 C35 H35 . . 119.2 ?
C36 C35 H35 . . 119.2 ?
C35 C36 C31 . . 120.7(5) ?
C35 C36 H36 . . 119.6 ?
C31 C36 H36 . . 119.6 ?
C42 C41 C46 . . 117.9(5) ?
C42 C41 P1 . . 121.3(4) ?
C46 C41 P1 . . 120.7(4) ?
C41 C42 C43 . . 120.4(6) ?
C41 C42 H42 . . 119.8 ?
C43 C42 H42 . . 119.8 ?
C44 C43 C42 . . 120.2(6) ?
C44 C43 H43 . . 119.9 ?
C42 C43 H43 . . 119.9 ?
C45 C44 C43 . . 120.0(6) ?
C45 C44 H44 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C44 C45 C46 . . 120.7(6) ?
C44 C45 H45 . . 119.6 ?
C46 C45 H45 . . 119.6 ?
C45 C46 C41 . . 120.7(5) ?
C45 C46 H46 . . 119.6 ?
C41 C46 H46 . . 119.6 ?
C56 C51 C52 . . 118.6(4) ?
C56 C51 P1 . . 121.1(3) ?
C52 C51 P1 . . 119.7(3) ?
C53 C52 C51 . . 120.1(5) ?
C53 C52 H52 . . 119.9 ?
C51 C52 H52 . . 119.9 ?
C54 C53 C52 . . 120.0(5) ?
C54 C53 H53 . . 120.0 ?
C52 C53 H53 . . 120.0 ?
C55 C54 C53 . . 120.5(5) ?
C55 C54 H54 . . 119.8 ?
C53 C54 H54 . . 119.8 ?
C54 C55 C56 . . 119.8(5) ?
C54 C55 H55 . . 120.1 ?
C56 C55 H55 . . 120.1 ?
C55 C56 C51 . . 120.9(5) ?
C55 C56 H56 . . 119.5 ?
C51 C56 H56 . . 119.5 ?
C66 C61 C62 . . 118.5(4) ?
C66 C61 P2 . . 121.4(3) ?
C62 C61 P2 . . 120.0(4) ?
C61 C62 C63 . . 119.9(5) ?
C61 C62 H62 . . 120.1 ?
C63 C62 H62 . . 120.1 ?
C64 C63 C62 . . 120.5(5) ?
C64 C63 H63 . . 119.8 ?
C62 C63 H63 . . 119.8 ?
C65 C64 C63 . . 119.7(5) ?
C65 C64 H64 . . 120.2 ?
C63 C64 H64 . . 120.2 ?
C64 C65 C66 . . 120.5(5) ?
C64 C65 H65 . . 119.7 ?
C66 C65 H65 . . 119.7 ?
C61 C66 C65 . . 120.9(5) ?
C61 C66 H66 . . 119.5 ?
C65 C66 H66 . . 119.5 ?
C72 C71 C76 . . 118.4(5) ?
C72 C71 P2 . . 123.5(4) ?
C76 C71 P2 . . 117.9(4) ?
C73 C72 C71 . . 120.8(5) ?
C73 C72 H72 . . 119.6 ?
C71 C72 H72 . . 119.6 ?
C72 C73 C74 . . 119.9(6) ?
C72 C73 H73 . . 120.1 ?
C74 C73 H73 . . 120.1 ?
C73 C74 C75 . . 121.0(6) ?
C73 C74 H74 . . 119.5 ?
C75 C74 H74 . . 119.5 ?
C74 C75 C76 . . 118.3(6) ?
C74 C75 H75 . . 120.9 ?
C76 C75 H75 . . 120.9 ?
C75 C76 C71 . . 121.6(5) ?
C75 C76 H76 . . 119.2 ?
C71 C76 H76 . . 119.2 ?
C82 C81 C86 . . 117.9(4) ?
C82 C81 P2 . . 121.9(4) ?
C86 C81 P2 . . 119.7(4) ?
C83 C82 C81 . . 121.3(5) ?
C83 C82 H82 . . 119.3 ?
C81 C82 H82 . . 119.3 ?
C84 C83 C82 . . 120.4(6) ?
C84 C83 H83 . . 119.8 ?
C82 C83 H83 . . 119.8 ?
C83 C84 C85 . . 119.7(5) ?
C83 C84 H84 . . 120.2 ?
C85 C84 H84 . . 120.2 ?
C84 C85 C86 . . 120.6(5) ?
C84 C85 H85 . . 119.7 ?
C86 C85 H85 . . 119.7 ?
C85 C86 C81 . . 120.0(5) ?
C85 C86 H86 . . 120.0 ?
C81 C86 H86 . . 120.0 ?
C2 N1 C11 . . 117.9(4) ?
C2 N1 Ru1 . . 126.7(3) ?
C11 N1 Ru1 . . 115.4(3) ?
C9 N10 C13 . . 117.9(4) ?
C9 N10 Ru1 . . 129.3(3) ?
C13 N10 Ru1 . . 112.6(3) ?
C41 P1 C31 . . 103.8(2) ?
C41 P1 C51 . . 103.2(2) ?
C31 P1 C51 . . 103.90(19) ?
C41 P1 Ru1 . . 116.86(16) ?
C31 P1 Ru1 . . 116.08(15) ?
C51 P1 Ru1 . . 111.46(15) ?
C81 P2 C71 . . 104.1(2) ?
C81 P2 C61 . . 103.2(2) ?
C71 P2 C61 . . 101.5(2) ?
C81 P2 Ru1 . . 112.30(15) ?
C71 P2 Ru1 . . 117.57(15) ?
C61 P2 Ru1 . . 116.37(16) ?
C21 Ru1 N1 . . 177.09(17) ?
C21 Ru1 N10 . . 106.12(16) ?
N1 Ru1 N10 . . 76.79(13) ?
C21 Ru1 P2 . . 88.23(14) ?
N1 Ru1 P2 . . 91.59(9) ?
N10 Ru1 P2 . . 96.53(10) ?
C21 Ru1 P1 . . 92.84(15) ?
N1 Ru1 P1 . . 86.88(10) ?
N10 Ru1 P1 . . 91.76(10) ?
P2 Ru1 P1 . . 171.00(4) ?
C21 Ru1 H1 . . 86.0(14) ?
N1 Ru1 H1 . . 91.1(14) ?
N10 Ru1 H1 . . 167.6(14) ?
P2 Ru1 H1 . . 86.3(15) ?
P1 Ru1 H1 . . 84.9(15) ?
F3 P3 F5 . . 95.3(4) ?
F3 P3 F1 . . 93.6(4) ?
F5 P3 F1 . . 91.9(3) ?
F3 P3 F2 . . 89.2(4) ?
F5 P3 F2 . . 175.5(4) ?
F1 P3 F2 . . 88.7(2) ?
F3 P3 F6 . . 89.6(3) ?
F5 P3 F6 . . 89.7(3) ?
F1 P3 F6 . . 176.2(4) ?
F2 P3 F6 . . 89.3(3) ?
F3 P3 F4 . . 175.8(4) ?
F5 P3 F4 . . 87.2(3) ?
F1 P3 F4 . . 89.7(3) ?
F2 P3 F4 . . 88.3(3) ?
F6 P3 F4 . . 87.0(3) ?
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 . 1.330(5) ?
C2 C3 . 1.390(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.368(7) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.377(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.337(7) ?
C5 C12 . 1.423(7) ?
C5 H5 . 0.9300 ?
C6 C14 . 1.420(7) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.354(7) ?
C7 C14 . 1.403(7) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.397(6) ?
C8 H8 . 0.9300 ?
C9 N10 . 1.326(5) ?
C9 H9 . 0.9300 ?
C11 N1 . 1.366(5) ?
C11 C12 . 1.401(6) ?
C11 C13 . 1.418(6) ?
C13 N10 . 1.369(5) ?
C13 C14 . 1.414(6) ?
C21 O22 . 1.152(5) ?
C21 Ru1 . 1.832(5) ?
C31 C36 . 1.374(7) ?
C31 C32 . 1.397(6) ?
C31 P1 . 1.826(4) ?
C32 C33 . 1.371(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.371(8) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.364(8) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.372(7) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C41 C42 . 1.371(6) ?
C41 C46 . 1.397(7) ?
C41 P1 . 1.817(5) ?
C42 C43 . 1.388(8) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.366(9) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.346(8) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.365(7) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C51 C56 . 1.384(6) ?
C51 C52 . 1.390(6) ?
C51 P1 . 1.835(4) ?
C52 C53 . 1.386(6) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.370(7) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.369(7) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.377(6) ?
C55 H55 . 0.9300 ?
C56 H56 . 0.9300 ?
C61 C66 . 1.370(7) ?
C61 C62 . 1.384(6) ?
C61 P2 . 1.839(4) ?
C62 C63 . 1.395(7) ?
C62 H62 . 0.9300 ?
C63 C64 . 1.359(8) ?
C63 H63 . 0.9300 ?
C64 C65 . 1.359(7) ?
C64 H64 . 0.9300 ?
C65 C66 . 1.380(6) ?
C65 H65 . 0.9300 ?
C66 H66 . 0.9300 ?
C71 C72 . 1.384(7) ?
C71 C76 . 1.390(6) ?
C71 P2 . 1.825(5) ?
C72 C73 . 1.378(7) ?
C72 H72 . 0.9300 ?
C73 C74 . 1.379(8) ?
C73 H73 . 0.9300 ?
C74 C75 . 1.385(8) ?
C74 H74 . 0.9300 ?
C75 C76 . 1.389(7) ?
C75 H75 . 0.9300 ?
C76 H76 . 0.9300 ?
C81 C82 . 1.376(6) ?
C81 C86 . 1.389(6) ?
C81 P2 . 1.820(5) ?
C82 C83 . 1.371(7) ?
C82 H82 . 0.9300 ?
C83 C84 . 1.357(8) ?
C83 H83 . 0.9300 ?
C84 C85 . 1.364(8) ?
C84 H84 . 0.9300 ?
C85 C86 . 1.383(6) ?
C85 H85 . 0.9300 ?
C86 H86 . 0.9300 ?
N1 Ru1 . 2.129(3) ?
N10 Ru1 . 2.192(3) ?
P1 Ru1 . 2.3725(12) ?
P2 Ru1 . 2.3378(12) ?
Ru1 H1 . 1.59(4) ?
F1 P3 . 1.527(4) ?
F2 P3 . 1.556(4) ?
F3 P3 . 1.497(5) ?
F4 P3 . 1.572(5) ?
F5 P3 . 1.528(4) ?
F6 P3 . 1.559(4) ?
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(8) ?
C2 C3 C4 C12 . . . . -0.2(8) ?
C12 C5 C6 C14 . . . . 1.8(9) ?
C14 C7 C8 C9 . . . . 1.3(8) ?
C7 C8 C9 N10 . . . . -0.6(8) ?
C3 C4 C12 C11 . . . . 0.9(8) ?
C3 C4 C12 C5 . . . . -178.0(5) ?
N1 C11 C12 C4 . . . . -1.8(7) ?
C13 C11 C12 C4 . . . . -179.5(5) ?
N1 C11 C12 C5 . . . . 177.2(4) ?
C13 C11 C12 C5 . . . . -0.5(7) ?
C6 C5 C12 C4 . . . . 178.1(5) ?
C6 C5 C12 C11 . . . . -0.8(8) ?
N1 C11 C13 N10 . . . . 2.6(6) ?
C12 C11 C13 N10 . . . . -179.6(4) ?
N1 C11 C13 C14 . . . . -177.0(4) ?
C12 C11 C13 C14 . . . . 0.8(7) ?
C8 C7 C14 C13 . . . . -0.7(8) ?
C8 C7 C14 C6 . . . . 177.9(5) ?
N10 C13 C14 C7 . . . . -0.8(7) ?
C11 C13 C14 C7 . . . . 178.8(5) ?
N10 C13 C14 C6 . . . . -179.5(4) ?
C11 C13 C14 C6 . . . . 0.2(7) ?
C5 C6 C14 C7 . . . . -180.0(6) ?
C5 C6 C14 C13 . . . . -1.4(8) ?
C36 C31 C32 C33 . . . . -0.6(7) ?
P1 C31 C32 C33 . . . . 179.9(3) ?
C31 C32 C33 C34 . . . . 1.2(7) ?
C32 C33 C34 C35 . . . . -0.8(8) ?
C33 C34 C35 C36 . . . . -0.1(9) ?
C34 C35 C36 C31 . . . . 0.7(10) ?
C32 C31 C36 C35 . . . . -0.3(8) ?
P1 C31 C36 C35 . . . . 179.2(4) ?
C46 C41 C42 C43 . . . . 1.8(9) ?
P1 C41 C42 C43 . . . . -179.1(5) ?
C41 C42 C43 C44 . . . . -2.0(11) ?
C42 C43 C44 C45 . . . . 1.1(12) ?
C43 C44 C45 C46 . . . . 0.0(11) ?
C44 C45 C46 C41 . . . . -0.2(9) ?
C42 C41 C46 C45 . . . . -0.7(8) ?
P1 C41 C46 C45 . . . . -179.8(4) ?
C56 C51 C52 C53 . . . . 0.0(7) ?
P1 C51 C52 C53 . . . . -171.3(4) ?
C51 C52 C53 C54 . . . . 0.2(8) ?
C52 C53 C54 C55 . . . . 0.2(8) ?
C53 C54 C55 C56 . . . . -0.7(8) ?
C54 C55 C56 C51 . . . . 0.9(8) ?
C52 C51 C56 C55 . . . . -0.6(7) ?
P1 C51 C56 C55 . . . . 170.6(4) ?
C66 C61 C62 C63 . . . . 1.0(8) ?
P2 C61 C62 C63 . . . . -178.4(4) ?
C61 C62 C63 C64 . . . . -2.1(9) ?
C62 C63 C64 C65 . . . . 2.2(10) ?
C63 C64 C65 C66 . . . . -1.1(9) ?
C62 C61 C66 C65 . . . . 0.1(8) ?
P2 C61 C66 C65 . . . . 179.5(4) ?
C64 C65 C66 C61 . . . . -0.1(8) ?
C76 C71 C72 C73 . . . . 1.7(7) ?
P2 C71 C72 C73 . . . . -173.6(4) ?
C71 C72 C73 C74 . . . . 0.0(8) ?
C72 C73 C74 C75 . . . . -1.4(8) ?
C73 C74 C75 C76 . . . . 1.1(8) ?
C74 C75 C76 C71 . . . . 0.7(7) ?
C72 C71 C76 C75 . . . . -2.1(7) ?
P2 C71 C76 C75 . . . . 173.5(4) ?
C86 C81 C82 C83 . . . . -0.2(8) ?
P2 C81 C82 C83 . . . . 172.0(5) ?
C81 C82 C83 C84 . . . . -0.5(10) ?
C82 C83 C84 C85 . . . . -0.2(10) ?
C83 C84 C85 C86 . . . . 1.5(10) ?
C84 C85 C86 C81 . . . . -2.3(9) ?
C82 C81 C86 C85 . . . . 1.6(7) ?
P2 C81 C86 C85 . . . . -170.9(4) ?
C3 C2 N1 C11 . . . . -1.2(7) ?
C3 C2 N1 Ru1 . . . . 179.1(4) ?
C12 C11 N1 C2 . . . . 1.9(6) ?
C13 C11 N1 C2 . . . . 179.6(4) ?
C12 C11 N1 Ru1 . . . . -178.4(3) ?
C13 C11 N1 Ru1 . . . . -0.6(5) ?
C8 C9 N10 C13 . . . . -0.9(7) ?
C8 C9 N10 Ru1 . . . . -174.8(4) ?
C14 C13 N10 C9 . . . . 1.6(6) ?
C11 C13 N10 C9 . . . . -178.1(4) ?
C14 C13 N10 Ru1 . . . . 176.4(3) ?
C11 C13 N10 Ru1 . . . . -3.2(5) ?
C42 C41 P1 C31 . . . . -106.4(5) ?
C46 C41 P1 C31 . . . . 72.7(4) ?
C42 C41 P1 C51 . . . . 145.4(4) ?
C46 C41 P1 C51 . . . . -35.5(5) ?
C42 C41 P1 Ru1 . . . . 22.8(5) ?
C46 C41 P1 Ru1 . . . . -158.2(4) ?
C36 C31 P1 C41 . . . . -9.3(5) ?
C32 C31 P1 C41 . . . . 170.2(3) ?
C36 C31 P1 C51 . . . . 98.3(4) ?
C32 C31 P1 C51 . . . . -82.2(4) ?
C36 C31 P1 Ru1 . . . . -139.0(4) ?
C32 C31 P1 Ru1 . . . . 40.5(4) ?
C56 C51 P1 C41 . . . . 145.6(4) ?
C52 C51 P1 C41 . . . . -43.3(4) ?
C56 C51 P1 C31 . . . . 37.5(5) ?
C52 C51 P1 C31 . . . . -151.4(4) ?
C56 C51 P1 Ru1 . . . . -88.2(4) ?
C52 C51 P1 Ru1 . . . . 82.9(4) ?
C82 C81 P2 C71 . . . . 134.0(4) ?
C86 C81 P2 C71 . . . . -53.9(4) ?
C82 C81 P2 C61 . . . . 28.4(5) ?
C86 C81 P2 C61 . . . . -159.5(4) ?
C82 C81 P2 Ru1 . . . . -97.8(4) ?
C86 C81 P2 Ru1 . . . . 74.3(4) ?
C72 C71 P2 C81 . . . . -22.3(4) ?
C76 C71 P2 C81 . . . . 162.4(3) ?
C72 C71 P2 C61 . . . . 84.7(4) ?
C76 C71 P2 C61 . . . . -90.7(4) ?
C72 C71 P2 Ru1 . . . . -147.2(3) ?
C76 C71 P2 Ru1 . . . . 37.5(4) ?
C66 C61 P2 C81 . . . . -111.4(4) ?
C62 C61 P2 C81 . . . . 67.9(5) ?
C66 C61 P2 C71 . . . . 141.0(4) ?
C62 C61 P2 C71 . . . . -39.7(5) ?
C66 C61 P2 Ru1 . . . . 12.0(5) ?
C62 C61 P2 Ru1 . . . . -168.6(4) ?
