#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:02:34 +0300 (Wed, 07 Aug 2024) $
#$Revision: 293980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312529.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_2312529
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(4,7-dimethyl-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 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 109.266(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9624(8)
_cell_length_b                   21.9572(7)
_cell_length_c                   17.1148(9)
_cell_measurement_reflns_used    6785
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.7630
_cell_measurement_theta_min      2.2900
_cell_volume                     5307.9(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 0.997
_diffrn_measured_fraction_theta_max 0.861
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25375
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.792
_diffrn_reflns_theta_min         2.393
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Rigaku OD, 2022)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       needle
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.702
_refine_ls_extinction_coef       0.00095(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         11913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+3.0506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                8859
_reflns_number_total             11913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yd3043sup1.cif
_cod_data_source_block           3_Ru47dmphen
_cod_depositor_comments
'Adding full bibliography for 2312527--2312529.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312529
_cod_database_fobs_code          2312529
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.6306(3) 0.95356(14) 0.6932(2) 0.0434(8) Uani d 1 . .
H H2 0.5689 0.9658 0.6648 0.065 Uiso calc 1 . .
C C3 0.6549(3) 0.89272(15) 0.6880(2) 0.0545(9) Uani d 1 . .
H H3 0.6095 0.8656 0.6565 0.082 Uiso calc 1 . .
C C4 0.7449(3) 0.87249(14) 0.7287(2) 0.0544(10) Uani d 1 . .
C C5 0.9100(3) 0.90216(18) 0.8180(3) 0.0668(11) Uani d 1 . .
H H5 0.9315 0.8625 0.8171 0.100 Uiso calc 1 . .
C C6 0.9716(3) 0.9449(2) 0.8596(3) 0.0704(12) Uani d 1 . .
H H6 1.0346 0.9342 0.8856 0.106 Uiso calc 1 . .
C C7 1.0036(3) 1.0536(2) 0.9102(3) 0.0632(11) Uani d 1 . .
C C8 0.9646(3) 1.1091(2) 0.9139(3) 0.0651(11) Uani d 1 . .
H H7 1.0024 1.1401 0.9448 0.098 Uiso calc 1 . .
C C9 0.8699(3) 1.12020(16) 0.8728(2) 0.0523(9) Uani d 1 . .
H H8 0.8463 1.1588 0.8771 0.079 Uiso calc 1 . .
C C11 0.7819(2) 0.97623(13) 0.77764(18) 0.0347(7) Uani d 1 . .
C C12 0.8123(3) 0.91566(14) 0.7747(2) 0.0468(8) Uani d 1 . .
C C13 0.8468(2) 1.02126(14) 0.82465(19) 0.0378(7) Uani d 1 . .
C C14 0.9430(2) 1.00649(17) 0.8653(2) 0.0529(9) Uani d 1 . .
C C15 0.7709(4) 0.80602(17) 0.7250(3) 0.0855(15) Uani d 1 . .
H H15A 0.8272 0.8032 0.7100 0.128 Uiso calc 1 . .
H H15B 0.7200 0.7853 0.6843 0.128 Uiso calc 1 . .
H H15C 0.7820 0.7875 0.7781 0.128 Uiso calc 1 . .
C C16 1.1090(3) 1.0424(3) 0.9512(3) 0.0959(17) Uani d 1 . .
H H16A 1.1188 1.0025 0.9754 0.144 Uiso calc 1 . .
H H16B 1.1346 1.0723 0.9936 0.144 Uiso calc 1 . .
H H16C 1.1403 1.0454 0.9105 0.144 Uiso calc 1 . .
C C21 0.6408(2) 1.17079(14) 0.7579(2) 0.0411(7) Uani d 1 . .
C C31 0.6154(2) 1.16004(13) 0.55026(19) 0.0366(7) Uani d 1 . .
C C32 0.5323(3) 1.18092(16) 0.5588(2) 0.0499(9) Uani d 1 . .
H H32 0.5161 1.1696 0.6047 0.075 Uiso calc 1 . .
C C33 0.4720(3) 1.21908(18) 0.4986(3) 0.0644(11) Uani d 1 . .
H H33 0.4165 1.2335 0.5051 0.097 Uiso calc 1 . .
C C34 0.4946(3) 1.23506(17) 0.4310(3) 0.0668(12) Uani d 1 . .
H H34 0.4554 1.2614 0.3921 0.100 Uiso calc 1 . .
C C35 0.5746(3) 1.2127(2) 0.4195(3) 0.0775(13) Uani d 1 . .
H H35 0.5880 1.2222 0.3716 0.116 Uiso calc 1 . .
C C36 0.6356(3) 1.17583(19) 0.4792(2) 0.0652(11) Uani d 1 . .
H H36 0.6907 1.1615 0.4717 0.098 Uiso calc 1 . .
C C41 0.7001(2) 1.04130(13) 0.56639(18) 0.0343(7) Uani d 1 . .
C C42 0.6189(2) 1.02333(15) 0.5029(2) 0.0465(8) Uani d 1 . .
H H42 0.5660 1.0486 0.4871 0.070 Uiso calc 1 . .
C C43 0.6166(3) 0.96814(17) 0.4633(2) 0.0611(10) Uani d 1 . .
H H43 0.5621 0.9564 0.4211 0.092 Uiso calc 1 . .
C C44 0.6947(3) 0.93030(17) 0.4862(3) 0.0635(11) Uani d 1 . .
H H44 0.6928 0.8934 0.4591 0.095 Uiso calc 1 . .
C C45 0.7753(3) 0.94729(16) 0.5491(2) 0.0561(10) Uani d 1 . .
H H45 0.8278 0.9218 0.5649 0.084 Uiso calc 1 . .
C C46 0.7777(2) 1.00257(15) 0.5890(2) 0.0444(8) Uani d 1 . .
H H46 0.8322 1.0138 0.6316 0.067 Uiso calc 1 . .
C C51 0.8127(2) 1.14734(14) 0.6390(2) 0.0405(7) Uani d 1 . .
C C52 0.8669(3) 1.13433(18) 0.5882(3) 0.0596(10) Uani d 1 . .
H H52 0.8466 1.1046 0.5475 0.089 Uiso calc 1 . .
C C53 0.9504(3) 1.1654(2) 0.5983(3) 0.0836(15) Uani d 1 . .
H H53 0.9858 1.1569 0.5639 0.125 Uiso calc 1 . .
C C54 0.9816(3) 1.2096(2) 0.6604(3) 0.0886(15) Uani d 1 . .
H H54 1.0382 1.2300 0.6680 0.133 Uiso calc 1 . .
C C55 0.9288(3) 1.2225(2) 0.7094(3) 0.0770(13) Uani d 1 . .
H H55 0.9495 1.2518 0.7506 0.115 Uiso calc 1 . .
C C56 0.8442(3) 1.19218(17) 0.6983(2) 0.0571(10) Uani d 1 . .
H H56 0.8080 1.2023 0.7314 0.086 Uiso calc 1 . .
C C61 0.4765(2) 1.09982(13) 0.8378(2) 0.0370(7) Uani d 1 . .
C C62 0.4406(3) 1.09980(16) 0.9031(2) 0.0504(9) Uani d 1 . .
H H62 0.4773 1.0847 0.9544 0.076 Uiso calc 1 . .
C C63 0.3505(3) 1.12205(17) 0.8923(3) 0.0580(10) Uani d 1 . .
H H63 0.3273 1.1220 0.9364 0.087 Uiso calc 1 . .
C C64 0.2956(3) 1.14410(17) 0.8165(3) 0.0610(10) Uani d 1 . .
H H64 0.2347 1.1579 0.8093 0.091 Uiso calc 1 . .
C C65 0.3299(3) 1.1458(2) 0.7520(2) 0.0643(11) Uani d 1 . .
H H65 0.2929 1.1616 0.7012 0.096 Uiso calc 1 . .
C C66 0.4206(3) 1.12390(17) 0.7624(2) 0.0546(9) Uani d 1 . .
H H66 0.4439 1.1254 0.7184 0.082 Uiso calc 1 . .
C C71 0.5698(2) 0.98395(14) 0.8558(2) 0.0417(7) Uani d 1 . .
C C72 0.6455(3) 0.94407(16) 0.8883(2) 0.0525(9) Uani d 1 . .
H H72 0.7064 0.9595 0.9119 0.079 Uiso calc 1 . .
C C73 0.6311(4) 0.88146(19) 0.8860(3) 0.0712(13) Uani d 1 . .
H H73 0.6821 0.8553 0.9078 0.107 Uiso calc 1 . .
C C74 0.5419(5) 0.85844(19) 0.8515(4) 0.0895(17) Uani d 1 . .
H H74 0.5324 0.8165 0.8506 0.134 Uiso calc 1 . .
C C75 0.4665(4) 0.8962(2) 0.8184(4) 0.0945(17) Uani d 1 . .
H H75 0.4062 0.8800 0.7942 0.142 Uiso calc 1 . .
C C76 0.4801(3) 0.95970(17) 0.8211(3) 0.0671(11) Uani d 1 . .
H H76 0.4285 0.9855 0.7994 0.101 Uiso calc 1 . .
C C81 0.6623(2) 1.08640(16) 0.9578(2) 0.0432(8) Uani d 1 . .
C C82 0.7055(3) 1.14312(19) 0.9703(2) 0.0678(12) Uani d 1 . .
H H82 0.6991 1.1682 0.9251 0.102 Uiso calc 1 . .
C C83 0.7576(4) 1.1630(3) 1.0483(3) 0.0946(17) Uani d 1 . .
H H83 0.7844 1.2017 1.0557 0.142 Uiso calc 1 . .
C C84 0.7700(4) 1.1253(3) 1.1155(3) 0.0896(16) Uani d 1 . .
H H84 0.8072 1.1378 1.1681 0.134 Uiso calc 1 . .
C C85 0.7277(4) 1.0696(3) 1.1047(2) 0.0790(14) Uani d 1 . .
H H85 0.7353 1.0446 1.1503 0.119 Uiso calc 1 . .
C C86 0.6730(3) 1.0495(2) 1.0258(2) 0.0601(10) Uani d 1 . .
H H86 0.6439 1.0115 1.0192 0.090 Uiso calc 1 . .
N N1 0.69155(18) 0.99485(10) 0.73693(15) 0.0346(6) Uani d 1 . .
N N10 0.81008(18) 1.07848(11) 0.82722(15) 0.0371(6) Uani d 1 . .
O O22 0.6272(2) 1.22248(10) 0.76208(17) 0.0680(8) Uani d 1 . .
P P1 0.69874(5) 1.11018(3) 0.62658(5) 0.03094(17) Uani d 1 . .
P P2 0.59291(6) 1.06547(4) 0.85096(5) 0.03407(18) Uani d 1 . .
Ru Ru1 0.66288(2) 1.08911(2) 0.74858(2) 0.02911(9) Uani d 1 . .
H H1 0.559(2) 1.0828(13) 0.6853(19) 0.044 Uiso d 1 . .
F F1A 0.7415(11) 0.7452(7) 0.9251(7) 0.143(7) Uani d 0.417(13) A 1
F F2A 0.8678(16) 0.6928(7) 1.0643(14) 0.184(8) Uani d 0.417(13) A 1
F F3A 0.8615(16) 0.6802(6) 0.9676(15) 0.137(8) Uani d 0.417(13) A 1
F F4A 0.9253(13) 0.7423(7) 1.0750(11) 0.154(6) Uani d 0.417(13) A 1
F F5A 0.8087(11) 0.8005(7) 1.0323(10) 0.136(7) Uani d 0.417(13) A 1
F F6A 0.884(2) 0.7747(7) 0.9477(16) 0.245(13) Uani d 0.417(13) A 1
F F1B 0.7406(6) 0.7402(5) 0.9781(14) 0.190(7) Uani d 0.583(13) A 2
F F2B 0.7976(18) 0.6998(6) 1.0504(10) 0.191(7) Uani d 0.583(13) A 2
F F3B 0.8512(11) 0.6990(7) 0.9352(10) 0.154(6) Uani d 0.583(13) A 2
F F4B 0.9575(5) 0.7504(4) 1.0301(9) 0.109(3) Uani d 0.583(13) A 2
F F5B 0.8488(12) 0.7939(5) 1.0722(10) 0.157(6) Uani d 0.583(13) A 2
F F6B 0.8476(6) 0.8029(5) 0.9477(7) 0.137(5) Uani d 0.583(13) A 2
P P3 0.84264(9) 0.74431(5) 1.00104(8) 0.0684(3) 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 . . 123.0(3) ?
N1 C2 H2 . . 118.5 ?
C3 C2 H2 . . 118.5 ?
C4 C3 C2 . . 120.7(3) ?
C4 C3 H3 . . 119.6 ?
C2 C3 H3 . . 119.6 ?
C3 C4 C12 . . 117.7(3) ?
C3 C4 C15 . . 120.9(4) ?
C12 C4 C15 . . 121.4(4) ?
C6 C5 C12 . . 122.2(3) ?
C6 C5 H5 . . 118.9 ?
C12 C5 H5 . . 118.9 ?
C5 C6 C14 . . 121.9(4) ?
C5 C6 H6 . . 119.1 ?
C14 C6 H6 . . 119.1 ?
C8 C7 C14 . . 118.0(3) ?
C8 C7 C16 . . 121.2(4) ?
C14 C7 C16 . . 120.8(4) ?
C7 C8 C9 . . 121.2(4) ?
C7 C8 H7 . . 119.4 ?
C9 C8 H7 . . 119.4 ?
N10 C9 C8 . . 123.6(3) ?
N10 C9 H8 . . 118.2 ?
C8 C9 H8 . . 118.2 ?
N1 C11 C12 . . 122.8(3) ?
N1 C11 C13 . . 117.0(3) ?
C12 C11 C13 . . 120.3(3) ?
C11 C12 C4 . . 118.1(3) ?
C11 C12 C5 . . 117.5(3) ?
C4 C12 C5 . . 124.4(3) ?
N10 C13 C14 . . 123.0(3) ?
N10 C13 C11 . . 116.4(3) ?
C14 C13 C11 . . 120.6(3) ?
C13 C14 C7 . . 117.6(3) ?
C13 C14 C6 . . 117.5(3) ?
C7 C14 C6 . . 124.9(4) ?
C4 C15 H15A . . 109.5 ?
C4 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C4 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C7 C16 H16A . . 109.5 ?
C7 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C7 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O22 C21 Ru1 . . 178.5(3) ?
C32 C31 C36 . . 118.3(3) ?
C32 C31 P1 . . 123.1(2) ?
C36 C31 P1 . . 118.5(3) ?
C31 C32 C33 . . 120.4(3) ?
C31 C32 H32 . . 119.8 ?
C33 C32 H32 . . 119.8 ?
C34 C33 C32 . . 120.1(4) ?
C34 C33 H33 . . 119.9 ?
C32 C33 H33 . . 119.9 ?
C33 C34 C35 . . 120.4(4) ?
C33 C34 H34 . . 119.8 ?
C35 C34 H34 . . 119.8 ?
C34 C35 C36 . . 120.0(4) ?
C34 C35 H35 . . 120.0 ?
C36 C35 H35 . . 120.0 ?
C35 C36 C31 . . 120.7(4) ?
C35 C36 H36 . . 119.7 ?
C31 C36 H36 . . 119.7 ?
C46 C41 C42 . . 118.6(3) ?
C46 C41 P1 . . 120.8(2) ?
C42 C41 P1 . . 120.2(2) ?
C43 C42 C41 . . 120.3(3) ?
C43 C42 H42 . . 119.9 ?
C41 C42 H42 . . 119.9 ?
C44 C43 C42 . . 120.4(4) ?
C44 C43 H43 . . 119.8 ?
C42 C43 H43 . . 119.8 ?
C45 C44 C43 . . 119.9(3) ?
C45 C44 H44 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C44 C45 C46 . . 119.7(3) ?
C44 C45 H45 . . 120.1 ?
C46 C45 H45 . . 120.1 ?
C41 C46 C45 . . 121.0(3) ?
C41 C46 H46 . . 119.5 ?
C45 C46 H46 . . 119.5 ?
C56 C51 C52 . . 118.3(3) ?
C56 C51 P1 . . 118.7(3) ?
C52 C51 P1 . . 122.8(3) ?
C53 C52 C51 . . 120.5(4) ?
C53 C52 H52 . . 119.8 ?
C51 C52 H52 . . 119.8 ?
C52 C53 C54 . . 119.8(4) ?
C52 C53 H53 . . 120.1 ?
C54 C53 H53 . . 120.1 ?
C55 C54 C53 . . 119.8(4) ?
C55 C54 H54 . . 120.1 ?
C53 C54 H54 . . 120.1 ?
C54 C55 C56 . . 120.4(4) ?
C54 C55 H55 . . 119.8 ?
C56 C55 H55 . . 119.8 ?
C51 C56 C55 . . 121.2(4) ?
C51 C56 H56 . . 119.4 ?
C55 C56 H56 . . 119.4 ?
C66 C61 C62 . . 118.2(3) ?
C66 C61 P2 . . 121.7(2) ?
C62 C61 P2 . . 120.1(3) ?
C63 C62 C61 . . 120.6(3) ?
C63 C62 H62 . . 119.7 ?
C61 C62 H62 . . 119.7 ?
C64 C63 C62 . . 120.1(3) ?
C64 C63 H63 . . 120.0 ?
C62 C63 H63 . . 120.0 ?
C65 C64 C63 . . 120.5(4) ?
C65 C64 H64 . . 119.8 ?
C63 C64 H64 . . 119.8 ?
C64 C65 C66 . . 119.8(4) ?
C64 C65 H65 . . 120.1 ?
C66 C65 H65 . . 120.1 ?
C61 C66 C65 . . 120.8(3) ?
C61 C66 H66 . . 119.6 ?
C65 C66 H66 . . 119.6 ?
C76 C71 C72 . . 118.4(3) ?
C76 C71 P2 . . 121.9(3) ?
C72 C71 P2 . . 119.5(3) ?
C73 C72 C71 . . 120.8(4) ?
C73 C72 H72 . . 119.6 ?
C71 C72 H72 . . 119.6 ?
C74 C73 C72 . . 119.9(4) ?
C74 C73 H73 . . 120.0 ?
C72 C73 H73 . . 120.0 ?
C75 C74 C73 . . 120.7(4) ?
C75 C74 H74 . . 119.6 ?
C73 C74 H74 . . 119.6 ?
C74 C75 C76 . . 119.8(5) ?
C74 C75 H75 . . 120.1 ?
C76 C75 H75 . . 120.1 ?
C71 C76 C75 . . 120.3(4) ?
C71 C76 H76 . . 119.8 ?
C75 C76 H76 . . 119.8 ?
C86 C81 C82 . . 118.5(3) ?
C86 C81 P2 . . 124.1(3) ?
C82 C81 P2 . . 117.4(3) ?
C83 C82 C81 . . 121.4(4) ?
C83 C82 H82 . . 119.3 ?
C81 C82 H82 . . 119.3 ?
C82 C83 C84 . . 119.7(5) ?
C82 C83 H83 . . 120.2 ?
C84 C83 H83 . . 120.2 ?
C85 C84 C83 . . 119.8(4) ?
C85 C84 H84 . . 120.1 ?
C83 C84 H84 . . 120.1 ?
C84 C85 C86 . . 120.9(4) ?
C84 C85 H85 . . 119.6 ?
C86 C85 H85 . . 119.6 ?
C81 C86 C85 . . 119.7(4) ?
C81 C86 H86 . . 120.2 ?
C85 C86 H86 . . 120.2 ?
C2 N1 C11 . . 117.6(3) ?
C2 N1 Ru1 . . 126.3(2) ?
C11 N1 Ru1 . . 116.02(19) ?
C9 N10 C13 . . 116.5(3) ?
C9 N10 Ru1 . . 129.2(2) ?
C13 N10 Ru1 . . 114.18(19) ?
C41 P1 C51 . . 104.45(14) ?
C41 P1 C31 . . 102.86(14) ?
C51 P1 C31 . . 101.74(14) ?
C41 P1 Ru1 . . 112.47(10) ?
C51 P1 Ru1 . . 117.13(11) ?
C31 P1 Ru1 . . 116.42(10) ?
C71 P2 C81 . . 104.64(15) ?
C71 P2 C61 . . 102.77(15) ?
C81 P2 C61 . . 102.73(15) ?
C71 P2 Ru1 . . 112.49(10) ?
C81 P2 Ru1 . . 115.92(11) ?
C61 P2 Ru1 . . 116.68(10) ?
C21 Ru1 N1 . . 178.57(12) ?
C21 Ru1 N10 . . 102.96(13) ?
N1 Ru1 N10 . . 76.17(9) ?
C21 Ru1 P1 . . 89.17(10) ?
N1 Ru1 P1 . . 89.77(7) ?
N10 Ru1 P1 . . 95.08(7) ?
C21 Ru1 P2 . . 90.78(10) ?
N1 Ru1 P2 . . 90.46(7) ?
N10 Ru1 P2 . . 97.03(7) ?
P1 Ru1 P2 . . 167.58(3) ?
C21 Ru1 H1 . . 88.9(10) ?
N1 Ru1 H1 . . 91.9(10) ?
N10 Ru1 H1 . . 167.8(10) ?
P1 Ru1 H1 . . 82.4(11) ?
P2 Ru1 H1 . . 85.2(11) ?
F4A F2A P3 . . 60.0(7) ?
F4A F2A F3A . . 95.4(16) ?
P3 F2A F3A . . 59.6(8) ?
P3 F3A F2A . . 56.2(8) ?
F2A F4A P3 . . 65.6(10) ?
P3 F1B F2B . . 64.0(9) ?
F1B F2B P3 . . 55.4(5) ?
F6A P3 F4A . . 98.3(12) ?
F6A P3 F5A . . 96.6(10) ?
F4A P3 F5A . . 90.3(7) ?
F6A P3 F2A . . 137.9(17) ?
F4A P3 F2A . . 54.4(12) ?
F5A P3 F2A . . 113.0(12) ?
F1B P3 F3B . . 95.5(9) ?
F6A P3 F3A . . 91.0(9) ?
F4A P3 F3A . . 95.0(11) ?
F5A P3 F3A . . 170.1(11) ?
F2A P3 F3A . . 64.2(11) ?
F1B P3 F2B . . 60.6(12) ?
F3B P3 F2B . . 98.4(8) ?
F1B P3 F6B . . 98.0(8) ?
F3B P3 F6B . . 94.1(8) ?
F2B P3 F6B . . 156.0(12) ?
F1B P3 F5B . . 92.3(7) ?
F3B P3 F5B . . 172.1(8) ?
F2B P3 F5B . . 86.6(6) ?
F6B P3 F5B . . 83.4(6) ?
F1B P3 F4B . . 177.7(7) ?
F3B P3 F4B . . 86.7(7) ?
F2B P3 F4B . . 118.7(12) ?
F6B P3 F4B . . 82.2(5) ?
F5B P3 F4B . . 85.5(5) ?
F6A P3 F1A . . 88.4(14) ?
F4A P3 F1A . . 172.9(10) ?
F5A P3 F1A . . 86.6(7) ?
F2A P3 F1A . . 121.3(12) ?
F3A P3 F1A . . 87.2(10) ?
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 . 1.328(4) ?
C2 C3 . 1.395(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.370(5) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.419(5) ?
C4 C15 . 1.517(5) ?
C5 C6 . 1.343(6) ?
C5 C12 . 1.435(5) ?
C5 H5 . 0.9300 ?
C6 C14 . 1.431(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.362(6) ?
C7 C14 . 1.422(5) ?
C7 C16 . 1.520(5) ?
C8 C9 . 1.380(5) ?
C8 H7 . 0.9300 ?
C9 N10 . 1.337(4) ?
C9 H8 . 0.9300 ?
C11 N1 . 1.364(4) ?
C11 C12 . 1.412(4) ?
C11 C13 . 1.432(4) ?
C13 N10 . 1.377(4) ?
C13 C14 . 1.415(4) ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C21 O22 . 1.160(4) ?
C21 Ru1 . 1.840(3) ?
C31 C32 . 1.378(4) ?
C31 C36 . 1.390(5) ?
C31 P1 . 1.840(3) ?
C32 C33 . 1.401(5) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.354(6) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.367(6) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.384(5) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C41 C46 . 1.387(4) ?
C41 C42 . 1.393(4) ?
C41 P1 . 1.834(3) ?
C42 C43 . 1.383(5) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.380(5) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.377(5) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.387(4) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C51 C56 . 1.380(5) ?
C51 C52 . 1.400(5) ?
C51 P1 . 1.838(3) ?
C52 C53 . 1.384(5) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.400(6) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.359(6) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.386(5) ?
C55 H55 . 0.9300 ?
C56 H56 . 0.9300 ?
C61 C66 . 1.390(4) ?
C61 C62 . 1.390(4) ?
C61 P2 . 1.843(3) ?
C62 C63 . 1.387(5) ?
C62 H62 . 0.9300 ?
C63 C64 . 1.374(5) ?
C63 H63 . 0.9300 ?
C64 C65 . 1.363(5) ?
C64 H64 . 0.9300 ?
C65 C66 . 1.395(5) ?
C65 H65 . 0.9300 ?
C66 H66 . 0.9300 ?
C71 C76 . 1.383(5) ?
C71 C72 . 1.394(5) ?
C71 P2 . 1.830(3) ?
C72 C73 . 1.390(5) ?
C72 H72 . 0.9300 ?
C73 C74 . 1.366(7) ?
C73 H73 . 0.9300 ?
C74 C75 . 1.363(7) ?
C74 H74 . 0.9300 ?
C75 C76 . 1.408(6) ?
C75 H75 . 0.9300 ?
C76 H76 . 0.9300 ?
C81 C86 . 1.384(5) ?
C81 C82 . 1.387(5) ?
C81 P2 . 1.839(3) ?
C82 C83 . 1.376(5) ?
C82 H82 . 0.9300 ?
C83 C84 . 1.380(7) ?
C83 H83 . 0.9300 ?
C84 C85 . 1.361(7) ?
C84 H84 . 0.9300 ?
C85 C86 . 1.399(6) ?
C85 H85 . 0.9300 ?
C86 H86 . 0.9300 ?
N1 Ru1 . 2.136(2) ?
N10 Ru1 . 2.182(2) ?
P1 Ru1 . 2.3667(8) ?
P2 Ru1 . 2.3762(8) ?
Ru1 H1 . 1.57(3) ?
F1A P3 . 1.637(11) ?
F2A F4A . 1.36(3) ?
F2A P3 . 1.523(14) ?
F2A F3A . 1.65(3) ?
F3A P3 . 1.580(15) ?
F4A P3 . 1.450(11) ?
F5A P3 . 1.499(12) ?
F6A P3 . 1.431(11) ?
F1B P3 . 1.448(8) ?
F1B F2B . 1.53(3) ?
F2B P3 . 1.581(9) ?
F3B P3 . 1.539(11) ?
F4B P3 . 1.629(7) ?
F5B P3 . 1.613(11) ?
F6B P3 . 1.592(8) ?
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
C33 H33 F1B . 0.93 2.46 3.366(13) 164 yes
C8 H8 F4B 4_666 0.93 2.48 3.325(10) 151 yes
C35 H35 O22 4_565 0.93 2.46 3.362(6) 163 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 . . . . 0.0(5) ?
C2 C3 C4 C12 . . . . -1.2(5) ?
C2 C3 C4 C15 . . . . 178.4(3) ?
C12 C5 C6 C14 . . . . 1.6(7) ?
C14 C7 C8 C9 . . . . -2.5(6) ?
C16 C7 C8 C9 . . . . 176.3(4) ?
C7 C8 C9 N10 . . . . 0.1(7) ?
N1 C11 C12 C4 . . . . -1.4(5) ?
C13 C11 C12 C4 . . . . 178.7(3) ?
N1 C11 C12 C5 . . . . 178.0(3) ?
C13 C11 C12 C5 . . . . -2.0(5) ?
C3 C4 C12 C11 . . . . 1.8(5) ?
C15 C4 C12 C11 . . . . -177.8(3) ?
C3 C4 C12 C5 . . . . -177.5(4) ?
C15 C4 C12 C5 . . . . 2.9(6) ?
C6 C5 C12 C11 . . . . -0.4(6) ?
C6 C5 C12 C4 . . . . 178.9(4) ?
N1 C11 C13 N10 . . . . 3.0(4) ?
C12 C11 C13 N10 . . . . -177.1(3) ?
N1 C11 C13 C14 . . . . -176.8(3) ?
C12 C11 C13 C14 . . . . 3.2(5) ?
N10 C13 C14 C7 . . . . -0.3(5) ?
C11 C13 C14 C7 . . . . 179.4(3) ?
N10 C13 C14 C6 . . . . 178.3(3) ?
C11 C13 C14 C6 . . . . -2.0(5) ?
C8 C7 C14 C13 . . . . 2.5(6) ?
C16 C7 C14 C13 . . . . -176.3(4) ?
C8 C7 C14 C6 . . . . -176.0(4) ?
C16 C7 C14 C6 . . . . 5.2(7) ?
C5 C6 C14 C13 . . . . -0.4(6) ?
C5 C6 C14 C7 . . . . 178.1(4) ?
C36 C31 C32 C33 . . . . -2.5(5) ?
P1 C31 C32 C33 . . . . 179.7(3) ?
C31 C32 C33 C34 . . . . 0.9(6) ?
C32 C33 C34 C35 . . . . 2.0(6) ?
C33 C34 C35 C36 . . . . -3.2(7) ?
C34 C35 C36 C31 . . . . 1.5(7) ?
C32 C31 C36 C35 . . . . 1.4(6) ?
P1 C31 C36 C35 . . . . 179.3(3) ?
C46 C41 C42 C43 . . . . -0.4(5) ?
P1 C41 C42 C43 . . . . -173.1(3) ?
C41 C42 C43 C44 . . . . -0.1(6) ?
C42 C43 C44 C45 . . . . 0.4(7) ?
C43 C44 C45 C46 . . . . -0.3(6) ?
C42 C41 C46 C45 . . . . 0.5(5) ?
P1 C41 C46 C45 . . . . 173.1(3) ?
C44 C45 C46 C41 . . . . -0.2(6) ?
C56 C51 C52 C53 . . . . 0.7(6) ?
P1 C51 C52 C53 . . . . 177.5(3) ?
C51 C52 C53 C54 . . . . 0.8(7) ?
C52 C53 C54 C55 . . . . -1.2(8) ?
C53 C54 C55 C56 . . . . 0.0(8) ?
C52 C51 C56 C55 . . . . -2.0(6) ?
P1 C51 C56 C55 . . . . -178.9(3) ?
C54 C55 C56 C51 . . . . 1.6(7) ?
C66 C61 C62 C63 . . . . 1.4(5) ?
P2 C61 C62 C63 . . . . -175.9(3) ?
C61 C62 C63 C64 . . . . 0.3(6) ?
C62 C63 C64 C65 . . . . -1.7(6) ?
C63 C64 C65 C66 . . . . 1.3(7) ?
C62 C61 C66 C65 . . . . -1.8(6) ?
P2 C61 C66 C65 . . . . 175.5(3) ?
C64 C65 C66 C61 . . . . 0.5(6) ?
C76 C71 C72 C73 . . . . 0.0(5) ?
P2 C71 C72 C73 . . . . -174.1(3) ?
C71 C72 C73 C74 . . . . 0.0(6) ?
C72 C73 C74 C75 . . . . 0.7(7) ?
C73 C74 C75 C76 . . . . -1.2(8) ?
C72 C71 C76 C75 . . . . -0.5(6) ?
P2 C71 C76 C75 . . . . 173.5(4) ?
C74 C75 C76 C71 . . . . 1.1(8) ?
C86 C81 C82 C83 . . . . -0.3(6) ?
P2 C81 C82 C83 . . . . 179.0(4) ?
C81 C82 C83 C84 . . . . 2.1(8) ?
C82 C83 C84 C85 . . . . -2.5(8) ?
C83 C84 C85 C86 . . . . 1.2(8) ?
C82 C81 C86 C85 . . . . -1.0(6) ?
P2 C81 C86 C85 . . . . 179.7(3) ?
C84 C85 C86 C81 . . . . 0.6(7) ?
C3 C2 N1 C11 . . . . 0.5(5) ?
C3 C2 N1 Ru1 . . . . 179.4(2) ?
C12 C11 N1 C2 . . . . 0.2(4) ?
C13 C11 N1 C2 . . . . -179.9(3) ?
C12 C11 N1 Ru1 . . . . -178.8(2) ?
C13 C11 N1 Ru1 . . . . 1.1(3) ?
C8 C9 N10 C13 . . . . 2.1(5) ?
C8 C9 N10 Ru1 . . . . -173.5(3) ?
C14 C13 N10 C9 . . . . -2.0(5) ?
C11 C13 N10 C9 . . . . 178.3(3) ?
C14 C13 N10 Ru1 . . . . 174.3(3) ?
C11 C13 N10 Ru1 . . . . -5.4(3) ?
C46 C41 P1 C51 . . . . 48.9(3) ?
C42 C41 P1 C51 . . . . -138.6(3) ?
C46 C41 P1 C31 . . . . 154.8(3) ?
C42 C41 P1 C31 . . . . -32.7(3) ?
C46 C41 P1 Ru1 . . . . -79.1(3) ?
C42 C41 P1 Ru1 . . . . 93.4(3) ?
C56 C51 P1 C41 . . . . -164.1(3) ?
C52 C51 P1 C41 . . . . 19.1(3) ?
C56 C51 P1 C31 . . . . 89.1(3) ?
C52 C51 P1 C31 . . . . -87.6(3) ?
C56 C51 P1 Ru1 . . . . -39.0(3) ?
C52 C51 P1 Ru1 . . . . 144.3(3) ?
C32 C31 P1 C41 . . . . 118.5(3) ?
C36 C31 P1 C41 . . . . -59.3(3) ?
C32 C31 P1 C51 . . . . -133.5(3) ?
C36 C31 P1 C51 . . . . 48.7(3) ?
C32 C31 P1 Ru1 . . . . -4.9(3) ?
C36 C31 P1 Ru1 . . . . 177.3(3) ?
C76 C71 P2 C81 . . . . 131.1(3) ?
C72 C71 P2 C81 . . . . -55.1(3) ?
C76 C71 P2 C61 . . . . 24.0(3) ?
C72 C71 P2 C61 . . . . -162.1(3) ?
C76 C71 P2 Ru1 . . . . -102.3(3) ?
C72 C71 P2 Ru1 . . . . 71.6(3) ?
C86 C81 P2 C71 . . . . -12.7(3) ?
C82 C81 P2 C71 . . . . 168.0(3) ?
C86 C81 P2 C61 . . . . 94.3(3) ?
C82 C81 P2 C61 . . . . -84.9(3) ?
C86 C81 P2 Ru1 . . . . -137.2(3) ?
C82 C81 P2 Ru1 . . . . 43.5(3) ?
C66 C61 P2 C71 . . . . -106.3(3) ?
C62 C61 P2 C71 . . . . 70.9(3) ?
C66 C61 P2 C81 . . . . 145.2(3) ?
C62 C61 P2 C81 . . . . -37.6(3) ?
C66 C61 P2 Ru1 . . . . 17.3(3) ?
C62 C61 P2 Ru1 . . . . -165.5(2) ?
F4A F2A F3A P3 . . . . -50.4(10) ?
F3A F2A F4A P3 . . . . 50.1(11) ?
F2B F1B P3 F3B . . . . 96.5(9) ?
F2B F1B P3 F6B . . . . -168.5(8) ?
F2B F1B P3 F5B . . . . -84.8(8) ?
F2A F4A P3 F6A . . . . -144.9(17) ?
F2A F4A P3 F5A . . . . 118.5(16) ?
F2A F4A P3 F3A . . . . -53.2(15) ?
F4A F2A P3 F6A . . . . 58(2) ?
F3A F2A P3 F6A . . . . -60(2) ?
F3A F2A P3 F4A . . . . -117.7(18) ?
F4A F2A P3 F5A . . . . -72.7(16) ?
F3A F2A P3 F5A . . . . 169.6(11) ?
F4A F2A P3 F3A . . . . 117.7(18) ?
F4A F2A P3 F1A . . . . -173.2(12) ?
F3A F2A P3 F1A . . . . 69.1(14) ?
F2A F3A P3 F6A . . . . 144.7(19) ?
F2A F3A P3 F4A . . . . 46.3(15) ?
F2A F3A P3 F1A . . . . -127.0(13) ?
F1B F2B P3 F3B . . . . -91.6(9) ?
F1B F2B P3 F6B . . . . 29.0(17) ?
F1B F2B P3 F5B . . . . 94.5(9) ?
F1B F2B P3 F4B . . . . 177.5(7) ?
