#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:02:34 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312528.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_2312528
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 (C14 H12 N2) (C18 H15 P)2 (C O)] P F6'
_chemical_formula_moiety         'C51 H43 N2 O P2 Ru +, F6 P -'
_chemical_formula_sum            'C51 H43 F6 N2 O P3 Ru'
_chemical_formula_weight         1007.85
_chemical_name_systematic
'Carbonylhydrido(2,9-dimethyl-1,10-phenanthroline-κ²N,N)bis(triphenylphosphane-κP)ruthenium(II) hexafluoridophosphate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                94.141(9)
_cell_angle_beta                 97.381(10)
_cell_angle_gamma                111.957(11)
_cell_formula_units_Z            2
_cell_length_a                   11.7657(15)
_cell_length_b                   14.1033(16)
_cell_length_c                   14.9728(16)
_cell_measurement_reflns_used    3608
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.2090
_cell_measurement_theta_min      1.8900
_cell_volume                     2265.6(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 0.999
_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  0.0717
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13599
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.893
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Rigaku OD, 2022)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       prism
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.080
_refine_diff_density_min         -1.728
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         7976
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1275P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2609
_reflns_number_gt                4527
_reflns_number_total             7976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yd3043sup1.cif
_cod_data_source_block           2_Ru29dmphen
_cod_depositor_comments
'Adding full bibliography for 2312527--2312529.cif.'
_cod_database_code               2312528
_cod_database_fobs_code          2312528
_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'
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 0.8550(8) 0.2693(8) 0.9055(6) 0.084(3) Uani d 1 . .
C C3 0.8169(10) 0.1913(10) 0.9590(8) 0.113(4) Uani d 1 . .
H H3 0.8098 0.2058 1.0191 0.169 Uiso calc 1 . .
C C4 0.7896(10) 0.0906(10) 0.9213(9) 0.107(4) Uani d 1 . .
H H4 0.7601 0.0376 0.9564 0.160 Uiso calc 1 . .
C C5 0.7829(12) -0.0317(10) 0.7975(11) 0.130(5) Uani d 1 . .
H H5 0.7553 -0.0861 0.8315 0.195 Uiso calc 1 . .
C C6 0.8013(12) -0.0505(8) 0.7119(11) 0.130(5) Uani d 1 . .
H H6 0.7896 -0.1173 0.6893 0.195 Uiso calc 1 . .
C C7 0.8586(11) 0.0118(9) 0.5679(9) 0.115(4) Uani d 1 . .
H H7 0.8507 -0.0533 0.5435 0.173 Uiso calc 1 . .
C C8 0.8903(10) 0.0900(8) 0.5182(9) 0.110(4) Uani d 1 . .
H H8 0.9036 0.0783 0.4592 0.164 Uiso calc 1 . .
C C9 0.9040(9) 0.1898(8) 0.5537(6) 0.085(2) Uani d 1 . .
C C11 0.8424(7) 0.1507(7) 0.7837(6) 0.072(2) Uani d 1 . .
C C12 0.8042(8) 0.0670(8) 0.8356(8) 0.094(3) Uani d 1 . .
C C13 0.8576(7) 0.1277(6) 0.6934(6) 0.071(2) Uani d 1 . .
C C14 0.8374(9) 0.0275(7) 0.6560(8) 0.092(3) Uani d 1 . .
C C15 0.9349(10) 0.2737(9) 0.4948(7) 0.105(3) Uani d 1 . .
C C16 0.8846(10) 0.3790(9) 0.9461(7) 0.105(3) Uani d 1 . .
C C21 0.9817(8) 0.4526(7) 0.6470(6) 0.076(2) Uani d 1 . .
C C31 0.7079(7) 0.4713(5) 0.6792(5) 0.0592(19) Uani d 1 . .
C C32 0.8032(7) 0.5661(6) 0.7093(5) 0.0616(19) Uani d 1 . .
H H32 0.8828 0.5695 0.7299 0.092 Uiso calc 1 . .
C C33 0.7818(8) 0.6561(6) 0.7090(6) 0.074(2) Uani d 1 . .
H H33 0.8468 0.7194 0.7292 0.111 Uiso calc 1 . .
C C34 0.6672(8) 0.6520(6) 0.6798(6) 0.068(2) Uani d 1 . .
H H34 0.6532 0.7127 0.6807 0.102 Uiso calc 1 . .
C C35 0.5720(8) 0.5611(6) 0.6491(6) 0.072(2) Uani d 1 . .
H H35 0.4929 0.5589 0.6289 0.107 Uiso calc 1 . .
C C36 0.5937(7) 0.4706(6) 0.6481(6) 0.070(2) Uani d 1 . .
H H36 0.5286 0.4080 0.6255 0.106 Uiso calc 1 . .
C C41 0.6205(7) 0.2889(6) 0.7578(5) 0.065(2) Uani d 1 . .
C C42 0.5830(8) 0.3454(8) 0.8198(6) 0.086(3) Uani d 1 . .
H H42 0.6098 0.4163 0.8195 0.129 Uiso calc 1 . .
C C43 0.5090(10) 0.3012(10) 0.8807(7) 0.108(4) Uani d 1 . .
H H43 0.4881 0.3418 0.9222 0.161 Uiso calc 1 . .
C C44 0.4669(10) 0.1993(11) 0.8802(9) 0.116(4) Uani d 1 . .
H H44 0.4140 0.1684 0.9201 0.174 Uiso calc 1 . .
C C45 0.5011(10) 0.1389(8) 0.8210(9) 0.108(4) Uani d 1 . .
H H45 0.4720 0.0680 0.8219 0.162 Uiso calc 1 . .
C C46 0.5773(8) 0.1831(7) 0.7612(7) 0.088(3) Uani d 1 . .
H H46 0.6007 0.1420 0.7222 0.132 Uiso calc 1 . .
C C51 0.6539(7) 0.2869(6) 0.5683(5) 0.063(2) Uani d 1 . .
C C52 0.5746(12) 0.1861(7) 0.5453(8) 0.118(4) Uani d 1 . .
H H52 0.5487 0.1457 0.5909 0.176 Uiso calc 1 . .
C C53 0.5309(14) 0.1417(10) 0.4532(8) 0.160(6) Uani d 1 . .
H H53 0.4775 0.0727 0.4388 0.239 Uiso calc 1 . .
C C54 0.5680(12) 0.2012(10) 0.3849(7) 0.117(4) Uani d 1 . .
H H54 0.5443 0.1718 0.3244 0.176 Uiso calc 1 . .
C C55 0.6365(11) 0.2993(9) 0.4063(6) 0.100(3) Uani d 1 . .
H H55 0.6569 0.3406 0.3604 0.149 Uiso calc 1 . .
C C56 0.6794(9) 0.3430(7) 0.4964(6) 0.088(3) Uani d 1 . .
H H56 0.7276 0.4133 0.5088 0.133 Uiso calc 1 . .
C C61 1.2521(7) 0.5120(5) 0.8065(5) 0.0536(17) Uani d 1 . .
C C62 1.3771(7) 0.5296(7) 0.8258(6) 0.074(2) Uani d 1 . .
H H62 1.4020 0.4744 0.8207 0.112 Uiso calc 1 . .
C C63 1.4653(8) 0.6286(7) 0.8525(6) 0.083(3) Uani d 1 . .
H H63 1.5488 0.6392 0.8672 0.125 Uiso calc 1 . .
C C64 1.4311(9) 0.7095(7) 0.8574(6) 0.087(3) Uani d 1 . .
H H64 1.4916 0.7755 0.8751 0.130 Uiso calc 1 . .
C C65 1.3107(9) 0.6969(7) 0.8373(6) 0.080(3) Uani d 1 . .
H H65 1.2883 0.7535 0.8403 0.121 Uiso calc 1 . .
C C66 1.2209(8) 0.5979(6) 0.8119(5) 0.069(2) Uani d 1 . .
H H66 1.1378 0.5887 0.7982 0.103 Uiso calc 1 . .
C C71 1.1591(7) 0.3267(5) 0.8818(5) 0.0550(17) Uani d 1 . .
C C72 1.1215(6) 0.2204(6) 0.8824(5) 0.064(2) Uani d 1 . .
H H72 1.0938 0.1765 0.8279 0.095 Uiso calc 1 . .
C C73 1.1250(8) 0.1803(7) 0.9630(6) 0.080(2) Uani d 1 . .
H H73 1.1008 0.1094 0.9622 0.119 Uiso calc 1 . .
C C74 1.1627(9) 0.2413(8) 1.0434(6) 0.089(3) Uani d 1 . .
H H74 1.1622 0.2124 1.0973 0.133 Uiso calc 1 . .
C C75 1.2028(9) 0.3486(7) 1.0455(6) 0.087(3) Uani d 1 . .
H H75 1.2304 0.3919 1.1005 0.130 Uiso calc 1 . .
C C76 1.2001(8) 0.3885(7) 0.9636(5) 0.072(2) Uani d 1 . .
H H76 1.2269 0.4596 0.9643 0.107 Uiso calc 1 . .
C C81 1.2082(6) 0.3310(5) 0.6933(5) 0.0542(17) Uani d 1 . .
C C82 1.2266(8) 0.3852(6) 0.6180(5) 0.071(2) Uani d 1 . .
H H82 1.2093 0.4442 0.6153 0.107 Uiso calc 1 . .
C C83 1.2711(8) 0.3486(7) 0.5479(6) 0.074(2) Uani d 1 . .
H H83 1.2821 0.3831 0.4970 0.110 Uiso calc 1 . .
C C84 1.2991(8) 0.2646(7) 0.5510(6) 0.075(2) Uani d 1 . .
H H84 1.3286 0.2411 0.5028 0.112 Uiso calc 1 . .
C C85 1.2839(8) 0.2147(7) 0.6252(6) 0.078(2) Uani d 1 . .
H H85 1.3031 0.1566 0.6277 0.117 Uiso calc 1 . .
C C86 1.2411(8) 0.2480(6) 0.6963(6) 0.070(2) Uani d 1 . .
H H86 1.2340 0.2138 0.7474 0.105 Uiso calc 1 . .
N N1 0.8664(6) 0.2457(5) 0.8176(5) 0.0668(17) Uani d 1 . .
N N10 0.8925(5) 0.2092(5) 0.6411(4) 0.0609(16) Uani d 1 . .
O O22 1.0206(7) 0.5203(5) 0.6043(5) 0.103(2) Uani d 1 . .
P P1 0.72708(17) 0.34969(14) 0.68176(13) 0.0519(5) Uani d 1 . .
P P2 1.13706(17) 0.37999(14) 0.77680(12) 0.0500(5) Uani d 1 . .
Ru Ru1 0.92908(5) 0.35620(4) 0.72447(4) 0.0539(3) Uani d 1 . .
H H1 0.945(6) 0.449(6) 0.808(5) 0.081 Uiso d 1 . .
F F1 0.0308(6) -0.1197(6) 0.6978(5) 0.139(2) Uani d 1 . .
F F2 0.2466(6) -0.0653(6) 0.8621(5) 0.138(3) Uani d 1 . .
F F3A 0.036(2) -0.090(3) 0.8474(15) 0.126(7) Uani d 0.55(4) A 1
F F4A 0.095(3) -0.189(2) 0.821(2) 0.174(12) Uani d 0.55(4) A 1
F F5A 0.224(3) -0.112(3) 0.724(2) 0.201(15) Uani d 0.55(4) A 1
F F6A 0.1867(19) 0.0264(14) 0.7637(14) 0.117(7) Uani d 0.55(4) A 1
F F3B 0.057(4) -0.066(5) 0.830(3) 0.23(2) Uani d 0.45(4) A 2
F F4B 0.100(2) -0.2083(13) 0.775(3) 0.181(17) Uani d 0.45(4) A 2
F F5B 0.230(2) -0.074(4) 0.716(2) 0.19(2) Uani d 0.45(4) A 2
F F6B 0.154(3) 0.014(2) 0.796(4) 0.24(2) Uani d 0.45(4) A 2
P P3 0.1392(3) -0.0890(2) 0.78075(19) 0.0864(8) 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 . . 119.3(10) ?
N1 C2 C16 . . 121.8(8) ?
C3 C2 C16 . . 118.9(10) ?
C2 C3 C4 . . 118.7(11) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C12 C4 C3 . . 122.4(9) ?
C12 C4 H4 . . 118.8 ?
C3 C4 H4 . . 118.8 ?
C6 C5 C12 . . 121.2(11) ?
C6 C5 H5 . . 119.4 ?
C12 C5 H5 . . 119.4 ?
C5 C6 C14 . . 122.0(12) ?
C5 C6 H6 . . 119.0 ?
C14 C6 H6 . . 119.0 ?
C8 C7 C14 . . 120.3(10) ?
C8 C7 H7 . . 119.9 ?
C14 C7 H7 . . 119.9 ?
C7 C8 C9 . . 121.2(11) ?
C7 C8 H8 . . 119.4 ?
C9 C8 H8 . . 119.4 ?
N10 C9 C8 . . 119.9(10) ?
N10 C9 C15 . . 120.7(9) ?
C8 C9 C15 . . 119.4(10) ?
N1 C11 C13 . . 120.6(7) ?
N1 C11 C12 . . 122.2(10) ?
C13 C11 C12 . . 117.1(9) ?
C4 C12 C5 . . 123.7(11) ?
C4 C12 C11 . . 116.1(10) ?
C5 C12 C11 . . 120.2(11) ?
N10 C13 C14 . . 120.3(9) ?
N10 C13 C11 . . 117.5(7) ?
C14 C13 C11 . . 122.2(8) ?
C6 C14 C7 . . 123.9(11) ?
C6 C14 C13 . . 117.3(11) ?
C7 C14 C13 . . 118.8(10) ?
O22 C21 Ru1 . . 174.0(8) ?
C36 C31 C32 . . 117.3(7) ?
C36 C31 P1 . . 119.1(6) ?
C32 C31 P1 . . 123.5(6) ?
C31 C32 C33 . . 120.9(7) ?
C31 C32 H32 . . 119.6 ?
C33 C32 H32 . . 119.6 ?
C34 C33 C32 . . 120.0(8) ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C35 . . 120.9(7) ?
C33 C34 H34 . . 119.5 ?
C35 C34 H34 . . 119.5 ?
C34 C35 C36 . . 119.2(8) ?
C34 C35 H35 . . 120.4 ?
C36 C35 H35 . . 120.4 ?
C31 C36 C35 . . 121.7(7) ?
C31 C36 H36 . . 119.2 ?
C35 C36 H36 . . 119.2 ?
C42 C41 C46 . . 116.0(8) ?
C42 C41 P1 . . 122.5(6) ?
C46 C41 P1 . . 121.4(7) ?
C43 C42 C41 . . 122.9(10) ?
C43 C42 H42 . . 118.5 ?
C41 C42 H42 . . 118.5 ?
C44 C43 C42 . . 119.2(11) ?
C44 C43 H43 . . 120.4 ?
C42 C43 H43 . . 120.4 ?
C43 C44 C45 . . 120.8(11) ?
C43 C44 H44 . . 119.6 ?
C45 C44 H44 . . 119.6 ?
C46 C45 C44 . . 120.2(10) ?
C46 C45 H45 . . 119.9 ?
C44 C45 H45 . . 119.9 ?
C45 C46 C41 . . 120.8(10) ?
C45 C46 H46 . . 119.6 ?
C41 C46 H46 . . 119.6 ?
C52 C51 C56 . . 115.2(8) ?
C52 C51 P1 . . 125.9(7) ?
C56 C51 P1 . . 118.8(6) ?
C51 C52 C53 . . 121.4(10) ?
C51 C52 H52 . . 119.3 ?
C53 C52 H52 . . 119.3 ?
C54 C53 C52 . . 119.7(11) ?
C54 C53 H53 . . 120.1 ?
C52 C53 H53 . . 120.1 ?
C55 C54 C53 . . 119.2(10) ?
C55 C54 H54 . . 120.4 ?
C53 C54 H54 . . 120.4 ?
C54 C55 C56 . . 121.1(10) ?
C54 C55 H55 . . 119.5 ?
C56 C55 H55 . . 119.5 ?
C55 C56 C51 . . 123.0(9) ?
C55 C56 H56 . . 118.5 ?
C51 C56 H56 . . 118.5 ?
C62 C61 C66 . . 117.1(7) ?
C62 C61 P2 . . 119.7(6) ?
C66 C61 P2 . . 123.2(6) ?
C61 C62 C63 . . 120.6(8) ?
C61 C62 H62 . . 119.7 ?
C63 C62 H62 . . 119.7 ?
C64 C63 C62 . . 120.4(8) ?
C64 C63 H63 . . 119.8 ?
C62 C63 H63 . . 119.8 ?
C63 C64 C65 . . 121.4(9) ?
C63 C64 H64 . . 119.3 ?
C65 C64 H64 . . 119.3 ?
C64 C65 C66 . . 118.8(9) ?
C64 C65 H65 . . 120.6 ?
C66 C65 H65 . . 120.6 ?
C61 C66 C65 . . 121.7(8) ?
C61 C66 H66 . . 119.2 ?
C65 C66 H66 . . 119.2 ?
C76 C71 C72 . . 117.9(7) ?
C76 C71 P2 . . 120.8(6) ?
C72 C71 P2 . . 121.0(6) ?
C73 C72 C71 . . 120.5(8) ?
C73 C72 H72 . . 119.8 ?
C71 C72 H72 . . 119.8 ?
C74 C73 C72 . . 121.4(8) ?
C74 C73 H73 . . 119.3 ?
C72 C73 H73 . . 119.3 ?
C73 C74 C75 . . 119.8(9) ?
C73 C74 H74 . . 120.1 ?
C75 C74 H74 . . 120.1 ?
C76 C75 C74 . . 118.3(9) ?
C76 C75 H75 . . 120.9 ?
C74 C75 H75 . . 120.9 ?
C71 C76 C75 . . 122.1(8) ?
C71 C76 H76 . . 119.0 ?
C75 C76 H76 . . 119.0 ?
C86 C81 C82 . . 118.8(7) ?
C86 C81 P2 . . 127.0(6) ?
C82 C81 P2 . . 114.2(5) ?
C83 C82 C81 . . 118.2(8) ?
C83 C82 H82 . . 120.9 ?
C81 C82 H82 . . 120.9 ?
C84 C83 C82 . . 122.0(8) ?
C84 C83 H83 . . 119.0 ?
C82 C83 H83 . . 119.0 ?
C85 C84 C83 . . 119.1(8) ?
C85 C84 H84 . . 120.5 ?
C83 C84 H84 . . 120.5 ?
C84 C85 C86 . . 121.2(8) ?
C84 C85 H85 . . 119.4 ?
C86 C85 H85 . . 119.4 ?
C81 C86 C85 . . 120.6(8) ?
C81 C86 H86 . . 119.7 ?
C85 C86 H86 . . 119.7 ?
C11 N1 C2 . . 121.2(8) ?
C11 N1 Ru1 . . 113.8(5) ?
C2 N1 Ru1 . . 125.0(6) ?
C9 N10 C13 . . 119.3(7) ?
C9 N10 Ru1 . . 130.4(6) ?
C13 N10 Ru1 . . 110.2(5) ?
C51 P1 C31 . . 101.1(3) ?
C51 P1 C41 . . 107.2(4) ?
C31 P1 C41 . . 100.8(4) ?
C51 P1 Ru1 . . 114.5(3) ?
C31 P1 Ru1 . . 117.6(2) ?
C41 P1 Ru1 . . 114.0(3) ?
C81 P2 C71 . . 108.4(3) ?
C81 P2 C61 . . 100.1(3) ?
C71 P2 C61 . . 100.8(3) ?
C81 P2 Ru1 . . 113.9(2) ?
C71 P2 Ru1 . . 114.1(2) ?
C61 P2 Ru1 . . 118.0(2) ?
C21 Ru1 N1 . . 178.6(3) ?
C21 Ru1 N10 . . 103.6(3) ?
N1 Ru1 N10 . . 77.7(2) ?
C21 Ru1 P1 . . 88.3(3) ?
N1 Ru1 P1 . . 91.18(18) ?
N10 Ru1 P1 . . 94.07(16) ?
C21 Ru1 P2 . . 90.1(3) ?
N1 Ru1 P2 . . 90.29(18) ?
N10 Ru1 P2 . . 92.11(16) ?
P1 Ru1 P2 . . 173.82(7) ?
C21 Ru1 H1 . . 91(3) ?
N1 Ru1 H1 . . 88(3) ?
N10 Ru1 H1 . . 165(3) ?
P1 Ru1 H1 . . 86(2) ?
P2 Ru1 H1 . . 88(2) ?
P3 F3A F4A . . 51.3(11) ?
P3 F4A F3A . . 59.2(14) ?
P3 F3B F6B . . 58.5(19) ?
P3 F6B F3B . . 59(2) ?
F6B P3 F3B . . 63(3) ?
F6B P3 F5B . . 96(2) ?
F3B P3 F5B . . 157(4) ?
F4A P3 F5A . . 98.1(18) ?
F4A P3 F6A . . 165.7(14) ?
F5A P3 F6A . . 92.5(18) ?
F6B P3 F2 . . 87.7(19) ?
F3B P3 F2 . . 97(2) ?
F4A P3 F2 . . 79.5(11) ?
F5B P3 F2 . . 89.9(13) ?
F5A P3 F2 . . 85.5(15) ?
F6A P3 F2 . . 92.0(7) ?
F6B P3 F1 . . 96(2) ?
F3B P3 F1 . . 85(2) ?
F4A P3 F1 . . 97.8(12) ?
F5B P3 F1 . . 89.5(12) ?
F5A P3 F1 . . 92.7(15) ?
F6A P3 F1 . . 91.1(8) ?
F2 P3 F1 . . 176.5(5) ?
F6B P3 F4B . . 168.3(18) ?
F3B P3 F4B . . 106(3) ?
F5B P3 F4B . . 95(2) ?
F2 P3 F4B . . 93.9(13) ?
F1 P3 F4B . . 82.7(13) ?
F4A P3 F3A . . 69.5(18) ?
F5A P3 F3A . . 167(2) ?
F6A P3 F3A . . 100.0(16) ?
F2 P3 F3A . . 93.5(8) ?
F1 P3 F3A . . 87.6(8) ?
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 . 1.370(10) ?
C2 C3 . 1.379(13) ?
C2 C16 . 1.514(13) ?
C3 C4 . 1.391(15) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.351(15) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.351(18) ?
C5 C12 . 1.384(16) ?
C5 H5 . 0.9300 ?
C6 C14 . 1.402(15) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.338(16) ?
C7 C14 . 1.391(15) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.411(12) ?
C8 H8 . 0.9300 ?
C9 N10 . 1.352(10) ?
C9 C15 . 1.490(13) ?
C11 N1 . 1.309(10) ?
C11 C13 . 1.416(12) ?
C11 C12 . 1.422(11) ?
C13 N10 . 1.401(10) ?
C13 C14 . 1.402(11) ?
C21 O22 . 1.169(9) ?
C21 Ru1 . 1.834(9) ?
C31 C36 . 1.360(10) ?
C31 C32 . 1.382(10) ?
C31 P1 . 1.814(7) ?
C32 C33 . 1.383(10) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.341(11) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.348(11) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.392(10) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C41 C42 . 1.397(12) ?
C41 C46 . 1.391(11) ?
C41 P1 . 1.819(8) ?
C42 C43 . 1.363(12) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.334(15) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.381(15) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.366(13) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C51 C52 . 1.366(11) ?
C51 C56 . 1.380(11) ?
C51 P1 . 1.802(8) ?
C52 C53 . 1.418(14) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.380(16) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.304(13) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.388(13) ?
C55 H55 . 0.9300 ?
C56 H56 . 0.9300 ?
C61 C62 . 1.383(10) ?
C61 C66 . 1.391(10) ?
C61 P2 . 1.826(7) ?
C62 C63 . 1.384(11) ?
C62 H62 . 0.9300 ?
C63 C64 . 1.345(12) ?
C63 H63 . 0.9300 ?
C64 C65 . 1.350(12) ?
C64 H64 . 0.9300 ?
C65 C66 . 1.388(11) ?
C65 H65 . 0.9300 ?
C66 H66 . 0.9300 ?
C71 C76 . 1.368(10) ?
C71 C72 . 1.396(10) ?
C71 P2 . 1.821(7) ?
C72 C73 . 1.372(11) ?
C72 H72 . 0.9300 ?
C73 C74 . 1.346(12) ?
C73 H73 . 0.9300 ?
C74 C75 . 1.403(12) ?
C74 H74 . 0.9300 ?
C75 C76 . 1.388(11) ?
C75 H75 . 0.9300 ?
C76 H76 . 0.9300 ?
C81 C86 . 1.366(9) ?
C81 C82 . 1.402(10) ?
C81 P2 . 1.822(7) ?
C82 C83 . 1.380(10) ?
C82 H82 . 0.9300 ?
C83 C84 . 1.346(11) ?
C83 H83 . 0.9300 ?
C84 C85 . 1.353(12) ?
C84 H84 . 0.9300 ?
C85 C86 . 1.360(11) ?
C85 H85 . 0.9300 ?
C86 H86 . 0.9300 ?
N1 Ru1 . 2.153(6) ?
N10 Ru1 . 2.206(6) ?
P1 Ru1 . 2.3461(19) ?
P2 Ru1 . 2.3601(19) ?
Ru1 H1 . 1.69(7) ?
F1 P3 . 1.569(7) ?
F2 P3 . 1.556(7) ?
F3A P3 . 1.66(3) ?
F3A F4A . 1.81(5) ?
F4A P3 . 1.510(17) ?
F5A P3 . 1.50(2) ?
F6A P3 . 1.563(15) ?
F3B P3 . 1.40(3) ?
F3B F6B . 1.45(7) ?
F4B P3 . 1.562(19) ?
F5B P3 . 1.50(3) ?
F6B P3 . 1.40(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C86 H86 F6A 1_465 0.93 2.53 3.21(3) 131 yes
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 . . . . -1.0(15) ?
C16 C2 C3 C4 . . . . 179.9(10) ?
C2 C3 C4 C12 . . . . 3.1(17) ?
C12 C5 C6 C14 . . . . -3(2) ?
C14 C7 C8 C9 . . . . 0.5(19) ?
C7 C8 C9 N10 . . . . 4.1(16) ?
C7 C8 C9 C15 . . . . -177.8(11) ?
C3 C4 C12 C5 . . . . 177.2(11) ?
C3 C4 C12 C11 . . . . -3.7(16) ?
C6 C5 C12 C4 . . . . -178.8(12) ?
C6 C5 C12 C11 . . . . 2(2) ?
N1 C11 C12 C4 . . . . 2.4(13) ?
C13 C11 C12 C4 . . . . -179.6(9) ?
N1 C11 C12 C5 . . . . -178.4(10) ?
C13 C11 C12 C5 . . . . -0.4(14) ?
N1 C11 C13 N10 . . . . -3.3(12) ?
C12 C11 C13 N10 . . . . 178.6(7) ?
N1 C11 C13 C14 . . . . 177.5(8) ?
C12 C11 C13 C14 . . . . -0.6(13) ?
C5 C6 C14 C7 . . . . 179.3(13) ?
C5 C6 C14 C13 . . . . 1.8(19) ?
C8 C7 C14 C6 . . . . 178.5(12) ?
C8 C7 C14 C13 . . . . -4.0(17) ?
N10 C13 C14 C6 . . . . -179.3(9) ?
C11 C13 C14 C6 . . . . -0.1(14) ?
N10 C13 C14 C7 . . . . 3.1(14) ?
C11 C13 C14 C7 . . . . -177.7(9) ?
C36 C31 C32 C33 . . . . 1.2(12) ?
P1 C31 C32 C33 . . . . -177.4(6) ?
C31 C32 C33 C34 . . . . 0.3(12) ?
C32 C33 C34 C35 . . . . -1.0(13) ?
C33 C34 C35 C36 . . . . 0.1(13) ?
C32 C31 C36 C35 . . . . -2.2(12) ?
P1 C31 C36 C35 . . . . 176.5(6) ?
C34 C35 C36 C31 . . . . 1.6(13) ?
C46 C41 C42 C43 . . . . 0.2(14) ?
P1 C41 C42 C43 . . . . -176.0(8) ?
C41 C42 C43 C44 . . . . -2.0(17) ?
C42 C43 C44 C45 . . . . 2.3(19) ?
C43 C44 C45 C46 . . . . -0.9(19) ?
C44 C45 C46 C41 . . . . -0.9(17) ?
C42 C41 C46 C45 . . . . 1.2(14) ?
P1 C41 C46 C45 . . . . 177.5(8) ?
C56 C51 C52 C53 . . . . 5.0(17) ?
P1 C51 C52 C53 . . . . -174.1(10) ?
C51 C52 C53 C54 . . . . -1(2) ?
C52 C53 C54 C55 . . . . -4(2) ?
C53 C54 C55 C56 . . . . 4(2) ?
C54 C55 C56 C51 . . . . 0.4(17) ?
C52 C51 C56 C55 . . . . -5.0(15) ?
P1 C51 C56 C55 . . . . 174.1(8) ?
C66 C61 C62 C63 . . . . 2.4(12) ?
P2 C61 C62 C63 . . . . -177.0(7) ?
C61 C62 C63 C64 . . . . -2.1(14) ?
C62 C63 C64 C65 . . . . 0.5(15) ?
C63 C64 C65 C66 . . . . 0.7(15) ?
C62 C61 C66 C65 . . . . -1.2(11) ?
P2 C61 C66 C65 . . . . 178.1(7) ?
C64 C65 C66 C61 . . . . -0.3(13) ?
C76 C71 C72 C73 . . . . 0.5(12) ?
P2 C71 C72 C73 . . . . -172.3(6) ?
C71 C72 C73 C74 . . . . 1.0(13) ?
C72 C73 C74 C75 . . . . -1.8(15) ?
C73 C74 C75 C76 . . . . 1.1(15) ?
C72 C71 C76 C75 . . . . -1.2(12) ?
P2 C71 C76 C75 . . . . 171.6(7) ?
C74 C75 C76 C71 . . . . 0.4(14) ?
C86 C81 C82 C83 . . . . 3.4(12) ?
P2 C81 C82 C83 . . . . -175.1(6) ?
C81 C82 C83 C84 . . . . -1.3(13) ?
C82 C83 C84 C85 . . . . -0.4(14) ?
C83 C84 C85 C86 . . . . 0.0(14) ?
C82 C81 C86 C85 . . . . -3.9(12) ?
P2 C81 C86 C85 . . . . 174.4(7) ?
C84 C85 C86 C81 . . . . 2.2(14) ?
C13 C11 N1 C2 . . . . -178.4(7) ?
C12 C11 N1 C2 . . . . -0.4(13) ?
C13 C11 N1 Ru1 . . . . -0.3(10) ?
C12 C11 N1 Ru1 . . . . 177.7(6) ?
C3 C2 N1 C11 . . . . -0.3(13) ?
C16 C2 N1 C11 . . . . 178.9(8) ?
C3 C2 N1 Ru1 . . . . -178.2(7) ?
C16 C2 N1 Ru1 . . . . 1.0(12) ?
C8 C9 N10 C13 . . . . -4.9(12) ?
C15 C9 N10 C13 . . . . 177.0(8) ?
C8 C9 N10 Ru1 . . . . 171.8(7) ?
C15 C9 N10 Ru1 . . . . -6.3(12) ?
C14 C13 N10 C9 . . . . 1.4(12) ?
C11 C13 N10 C9 . . . . -177.8(7) ?
C14 C13 N10 Ru1 . . . . -175.9(7) ?
C11 C13 N10 Ru1 . . . . 4.9(8) ?
C52 C51 P1 C31 . . . . -136.7(9) ?
C56 C51 P1 C31 . . . . 44.2(7) ?
C52 C51 P1 C41 . . . . -31.7(10) ?
C56 C51 P1 C41 . . . . 149.3(7) ?
C52 C51 P1 Ru1 . . . . 95.9(9) ?
C56 C51 P1 Ru1 . . . . -83.2(7) ?
C36 C31 P1 C51 . . . . 49.5(7) ?
C32 C31 P1 C51 . . . . -131.9(7) ?
C36 C31 P1 C41 . . . . -60.5(7) ?
C32 C31 P1 C41 . . . . 118.0(7) ?
C36 C31 P1 Ru1 . . . . 175.0(6) ?
C32 C31 P1 Ru1 . . . . -6.5(8) ?
C42 C41 P1 C51 . . . . -127.3(7) ?
C46 C41 P1 C51 . . . . 56.6(8) ?
C42 C41 P1 C31 . . . . -22.0(8) ?
C46 C41 P1 C31 . . . . 161.9(7) ?
C42 C41 P1 Ru1 . . . . 104.8(7) ?
C46 C41 P1 Ru1 . . . . -71.2(7) ?
C86 C81 P2 C71 . . . . 17.3(8) ?
C82 C81 P2 C71 . . . . -164.4(6) ?
C86 C81 P2 C61 . . . . 122.3(7) ?
C82 C81 P2 C61 . . . . -59.4(6) ?
C86 C81 P2 Ru1 . . . . -110.8(7) ?
C82 C81 P2 Ru1 . . . . 67.4(6) ?
C76 C71 P2 C81 . . . . 133.2(7) ?
C72 C71 P2 C81 . . . . -54.2(7) ?
C76 C71 P2 C61 . . . . 28.7(7) ?
C72 C71 P2 C61 . . . . -158.7(6) ?
C76 C71 P2 Ru1 . . . . -98.8(6) ?
C72 C71 P2 Ru1 . . . . 73.8(6) ?
C62 C61 P2 C81 . . . . -47.4(7) ?
C66 C61 P2 C81 . . . . 133.3(6) ?
C62 C61 P2 C71 . . . . 63.7(7) ?
C66 C61 P2 C71 . . . . -115.6(7) ?
C62 C61 P2 Ru1 . . . . -171.4(5) ?
C66 C61 P2 Ru1 . . . . 9.3(7) ?
F3B F6B P3 F5B . . . . 171(3) ?
F3B F6B P3 F2 . . . . -99(3) ?
F3B F6B P3 F1 . . . . 81(3) ?
F3B F6B P3 F4B . . . . -1(12) ?
F6B F3B P3 F5B . . . . -24(7) ?
F6B F3B P3 F2 . . . . 84(3) ?
F6B F3B P3 F1 . . . . -99(3) ?
F6B F3B P3 F4B . . . . 180(2) ?
F3A F4A P3 F5A . . . . -178.4(18) ?
F3A F4A P3 F6A . . . . 44(6) ?
F3A F4A P3 F2 . . . . 97.8(11) ?
F3A F4A P3 F1 . . . . -84.4(11) ?
F4A F3A P3 F5A . . . . 8(8) ?
F4A F3A P3 F6A . . . . -170.0(15) ?
F4A F3A P3 F2 . . . . -77.4(13) ?
F4A F3A P3 F1 . . . . 99.3(13) ?
