#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4313010
loop_
_publ_author_name
'Takayoshi Suzuki'
'Takashi Kuchiyama'
'Shinobu Kishi'
'Sumio Kaizaki'
'Hideo D. Takagi'
'Masako Kato'
_publ_contact_author
;
      Dr Takayoshi Suzuki
      Department of Chemistry
      Graduate of Science, Osaka University
      Toyonaka, 560-0043
      Japan
;
_publ_contact_author_email       suzuki@chem.sci.osaka-u.ac.jp
_publ_section_title
;
 Ruthenium(II) Complexes Containing 8-(Dimethylphosphino)quinoline
 (Me2Pqn): Preparation, Crystal Structures, and Electrochemical and
 Spectroscopic Properties of [Ru(bpy or phen)3-n(Me2Pqn)n](PF6)2(bpy =
 2,2'-Bipyridine; phen = 1,10-Phenanthroline; n= 1, 2, or 3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              785
_journal_page_last               795
_journal_paper_doi               10.1021/ic020344l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C33 H36 N3 P3 Ru 2+, (F6 P 1-)2'
_chemical_formula_sum            'C33 H36 F12 N3 P5 Ru'
_chemical_formula_weight         958.57
_chemical_name_common            fac-[Ru(Me₂Pqn)₃](PF₆)₂
_chemical_name_systematic
;
fac-Tris(8-dimethylphosphinoquinoline)ruthenium(II)
Hexafluorophosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.644(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.843(3)
_cell_length_b                   17.797(3)
_cell_length_c                   23.939(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     8005(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'TeXsan Ver. 1.11'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11978
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0.33
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         11687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1603P)²+4.7583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2480
_reflns_number_gt                7513
_reflns_number_total             11687
_reflns_threshold_expression     'I >2 σ(I)'
_cod_data_source_file            ic020344l_4.cif
_cod_data_source_block           factris
_cod_original_cell_volume        8005.3(19)
_cod_database_code               4313010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.187119(17) 0.30634(2) 0.191686(16) 0.03588(13) Uani 1 1 d . . .
P1 P 0.07807(6) 0.35903(8) 0.14399(7) 0.0479(3) Uani 1 1 d . . .
P2 P 0.22013(7) 0.37104(8) 0.28123(6) 0.0460(3) Uani 1 1 d . . .
P3 P 0.15219(8) 0.20219(8) 0.22439(7) 0.0493(3) Uani 1 1 d . . .
P11 P 0.35085(11) 0.07629(12) 0.08059(8) 0.0749(5) Uani 1 1 d . . .
P12 P 0.7500 0.2500 0.0000 0.178(3) Uani 1 2 d S . .
P13 P 0.5000 0.43005(19) 0.2500 0.0982(11) Uani 1 2 d S . .
F11 F 0.3488(6) 0.1623(4) 0.0980(3) 0.183(4) Uani 1 1 d . . .
F12 F 0.4212(4) 0.0687(5) 0.1401(4) 0.186(4) Uani 1 1 d . . .
F13 F 0.3997(5) 0.1016(5) 0.0489(5) 0.194(4) Uani 1 1 d . . .
F14 F 0.3110(5) 0.0618(5) 0.1169(5) 0.190(4) Uani 1 1 d . . .
F15 F 0.2923(4) 0.0981(5) 0.0173(3) 0.150(3) Uani 1 1 d . . .
F16 F 0.3658(4) -0.0044(3) 0.0661(3) 0.144(3) Uani 1 1 d . . .
F21 F 0.8322(10) 0.2742(12) 0.0353(10) 0.367(11) Uani 1 1 d . . .
F22 F 0.7334(8) 0.3271(5) 0.0116(4) 0.213(6) Uani 1 1 d . . .
F23 F 0.7522(7) 0.2259(5) 0.0619(4) 0.221(6) Uani 1 1 d . . .
F31 F 0.5305(6) 0.4743(12) 0.3083(10) 0.428(15) Uani 1 1 d . . .
F32 F 0.5684(4) 0.4430(12) 0.2481(5) 0.349(12) Uani 1 1 d . . .
F33 F 0.4610(6) 0.3699(7) 0.2079(6) 0.265(7) Uani 1 1 d . . .
N11 N 0.2155(2) 0.3999(2) 0.14812(18) 0.0408(8) Uani 1 1 d . . .
N21 N 0.2967(2) 0.2666(2) 0.23706(19) 0.0432(8) Uani 1 1 d . . .
N31 N 0.1650(2) 0.2364(2) 0.10956(19) 0.0431(8) Uani 1 1 d . . .
C1 C 0.0241(4) 0.3902(5) 0.1824(4) 0.097(3) Uani 1 1 d . . .
H1A H 0.0533 0.4175 0.2193 0.115 Uiso 1 1 calc R . .
H1B H 0.0038 0.3473 0.1931 0.115 Uiso 1 1 calc R . .
H1C H -0.0134 0.4222 0.1549 0.115 Uiso 1 1 calc R . .
C2 C 0.1762(4) 0.3637(5) 0.3314(3) 0.0750(19) Uani 1 1 d . . .
H2A H 0.2054 0.3863 0.3707 0.091 Uiso 1 1 calc R . .
H2B H 0.1686 0.3117 0.3374 0.091 Uiso 1 1 calc R . .
H2C H 0.1313 0.3892 0.3129 0.091 Uiso 1 1 calc R . .
C3 C 0.0756(4) 0.1987(4) 0.2424(4) 0.082(2) Uani 1 1 d . . .
H3A H 0.0836 0.2316 0.2766 0.101 Uiso 1 1 calc R . .
H3B H 0.0691 0.1482 0.2532 0.101 Uiso 1 1 calc R . .
H3C H 0.0337 0.2145 0.2068 0.101 Uiso 1 1 calc R . .
C11 C 0.0110(3) 0.3124(4) 0.0753(4) 0.075(2) Uani 1 1 d . . .
H11A H -0.0289 0.3454 0.0551 0.090 Uiso 1 1 calc R . .
H11B H -0.0046 0.2671 0.0875 0.090 Uiso 1 1 calc R . .
H11C H 0.0313 0.3002 0.0472 0.090 Uiso 1 1 calc R . .
C12 C 0.2806(3) 0.4076(3) 0.1495(3) 0.0526(12) Uani 1 1 d . . .
H12 H 0.3150 0.3716 0.1704 0.063 Uiso 1 1 calc R . .
C13 C 0.2987(3) 0.4666(4) 0.1213(3) 0.0583(14) Uani 1 1 d . . .
H13 H 0.3436 0.4689 0.1220 0.069 Uiso 1 1 calc R . .
C14 C 0.2484(3) 0.5222(3) 0.0919(3) 0.0560(13) Uani 1 1 d . . .
H14 H 0.2597 0.5624 0.0731 0.067 Uiso 1 1 calc R . .
C15 C 0.1289(4) 0.5742(3) 0.0649(3) 0.0654(16) Uani 1 1 d . . .
H15 H 0.1392 0.6172 0.0483 0.076 Uiso 1 1 calc R . .
C16 C 0.0645(4) 0.5664(3) 0.0639(3) 0.0652(16) Uani 1 1 d . . .
H16 H 0.0311 0.6047 0.0478 0.078 Uiso 1 1 calc R . .
C17 C 0.0471(3) 0.5021(3) 0.0868(3) 0.0551(13) Uani 1 1 d . . .
H17 H 0.0013 0.4967 0.0837 0.069 Uiso 1 1 calc R . .
C18 C 0.0962(3) 0.4461(3) 0.1140(2) 0.0438(10) Uani 1 1 d . . .
C19 C 0.1655(3) 0.4547(3) 0.1180(2) 0.0403(9) Uani 1 1 d . . .
C20 C 0.1817(3) 0.5176(3) 0.0908(2) 0.0477(11) Uani 1 1 d . . .
C21 C 0.2341(4) 0.4730(4) 0.2802(3) 0.0681(16) Uani 1 1 d . . .
H21A H 0.2566 0.4915 0.3220 0.082 Uiso 1 1 calc R . .
H21B H 0.1890 0.4976 0.2584 0.082 Uiso 1 1 calc R . .
H21C H 0.2638 0.4832 0.2598 0.082 Uiso 1 1 calc R . .
C22 C 0.3252(3) 0.2195(4) 0.2120(3) 0.0572(14) Uani 1 1 d . . .
H22 H 0.2981 0.2063 0.1708 0.070 Uiso 1 1 calc R . .
C23 C 0.3931(3) 0.1874(4) 0.2422(3) 0.0714(19) Uani 1 1 d . . .
H23 H 0.4106 0.1554 0.2213 0.084 Uiso 1 1 calc R . .
C24 C 0.4331(3) 0.2046(4) 0.3037(3) 0.0703(18) Uani 1 1 d . . .
H24 H 0.4776 0.1829 0.3254 0.082 Uiso 1 1 calc R . .
C25 C 0.4443(4) 0.2749(4) 0.3967(3) 0.076(2) Uani 1 1 d . . .
H25 H 0.4901 0.2565 0.4197 0.087 Uiso 1 1 calc R . .
C26 C 0.4154(4) 0.3200(4) 0.4239(3) 0.079(2) Uani 1 1 d . . .
H26 H 0.4408 0.3316 0.4657 0.092 Uiso 1 1 calc R . .
C27 C 0.3469(4) 0.3504(4) 0.3902(3) 0.0664(16) Uani 1 1 d . . .
H27 H 0.3275 0.3818 0.4100 0.081 Uiso 1 1 calc R . .
C28 C 0.3087(3) 0.3344(3) 0.3288(2) 0.0482(11) Uani 1 1 d . . .
C29 C 0.3373(3) 0.2855(3) 0.2987(2) 0.0472(11) Uani 1 1 d . . .
C30 C 0.4070(3) 0.2539(4) 0.3329(3) 0.0563(13) Uani 1 1 d . . .
C31 C 0.2187(4) 0.1489(4) 0.2901(3) 0.0720(18) Uani 1 1 d . . .
H31A H 0.1989 0.1014 0.2935 0.087 Uiso 1 1 calc R . .
H31B H 0.2314 0.1770 0.3277 0.087 Uiso 1 1 calc R . .
H31C H 0.2603 0.1407 0.2833 0.087 Uiso 1 1 calc R . .
C32 C 0.1740(3) 0.2597(4) 0.0609(2) 0.0559(13) Uani 1 1 d . . .
H32 H 0.1934 0.3071 0.0623 0.068 Uiso 1 1 calc R . .
C33 C 0.1557(4) 0.2164(5) 0.0076(3) 0.0713(18) Uani 1 1 d . . .
H33 H 0.1621 0.2358 -0.0257 0.087 Uiso 1 1 calc R . .
C34 C 0.1291(4) 0.1479(5) 0.0040(3) 0.0746(19) Uani 1 1 d . . .
H34 H 0.1182 0.1188 -0.0312 0.091 Uiso 1 1 calc R . .
C35 C 0.0868(4) 0.0493(4) 0.0533(4) 0.083(2) Uani 1 1 d . . .
H35 H 0.0722 0.0192 0.0182 0.099 Uiso 1 1 calc R . .
C36 C 0.0779(4) 0.0248(4) 0.1018(4) 0.088(2) Uani 1 1 d . . .
H36 H 0.0590 -0.0228 0.1006 0.103 Uiso 1 1 calc R . .
C37 C 0.0970(4) 0.0701(4) 0.1558(5) 0.084(2) Uani 1 1 d . . .
H37 H 0.0896 0.0523 0.1891 0.103 Uiso 1 1 calc R . .
C38 C 0.1262(3) 0.1402(3) 0.1587(3) 0.0553(13) Uani 1 1 d . . .
C39 C 0.1374(3) 0.1650(3) 0.1075(3) 0.0494(11) Uani 1 1 d . . .
C40 C 0.1176(3) 0.1195(4) 0.0538(3) 0.0668(16) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
F F 0.0171 0.0103 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Ru N21 92.51(15) . . ?
N11 Ru N31 89.99(15) . . ?
N21 Ru N31 91.75(15) . . ?
N11 Ru P3 172.43(11) . . ?
N21 Ru P3 89.21(12) . . ?
N31 Ru P3 82.58(12) . . ?
N11 Ru P1 82.12(11) . . ?
N21 Ru P1 174.20(12) . . ?
N31 Ru P1 90.43(11) . . ?
P3 Ru P1 96.40(5) . . ?
N11 Ru P2 91.74(11) . . ?
N21 Ru P2 82.52(12) . . ?
N31 Ru P2 174.07(11) . . ?
P3 Ru P2 95.80(5) . . ?
P1 Ru P2 95.42(5) . . ?
C18 P1 C1 102.7(3) . . ?
C18 P1 C11 103.9(3) . . ?
C1 P1 C11 101.1(4) . . ?
C18 P1 Ru 102.62(16) . . ?
C1 P1 Ru 125.3(3) . . ?
C11 P1 Ru 118.4(2) . . ?
C2 P2 C28 103.1(3) . . ?
C2 P2 C21 102.0(3) . . ?
C28 P2 C21 103.8(3) . . ?
C2 P2 Ru 124.1(3) . . ?
C28 P2 Ru 102.74(18) . . ?
C21 P2 Ru 118.4(2) . . ?
C38 P3 C3 102.8(4) . . ?
C38 P3 C31 105.1(3) . . ?
C3 P3 C31 101.1(4) . . ?
C38 P3 Ru 102.77(19) . . ?
C3 P3 Ru 123.9(2) . . ?
C31 P3 Ru 118.9(3) . . ?
F14 P11 F15 102.6(5) . . ?
F14 P11 F16 101.0(5) . . ?
F15 P11 F16 99.6(4) . . ?
F14 P11 F12 89.6(6) . . ?
F15 P11 F12 165.5(6) . . ?
F16 P11 F12 85.5(4) . . ?
F14 P11 F13 171.3(6) . . ?
F15 P11 F13 81.7(5) . . ?
F16 P11 F13 85.5(5) . . ?
F12 P11 F13 85.1(6) . . ?
F14 P11 F11 85.9(5) . . ?
F15 P11 F11 85.2(4) . . ?
F16 P11 F11 170.5(5) . . ?
F12 P11 F11 88.0(4) . . ?
F13 P11 F11 87.0(5) . . ?
F22 P12 F22 180.0(12) 7_655 . ?
F22 P12 F23 90.6(5) 7_655 . ?
F22 P12 F23 89.4(5) . . ?
F22 P12 F23 89.4(5) 7_655 7_655 ?
F22 P12 F23 90.6(5) . 7_655 ?
F23 P12 F23 179.997(1) . 7_655 ?
F22 P12 F21 93.7(8) 7_655 . ?
F22 P12 F21 86.3(8) . . ?
F23 P12 F21 89.3(7) . . ?
F23 P12 F21 90.7(7) 7_655 . ?
F22 P12 F21 86.3(8) 7_655 7_655 ?
F22 P12 F21 93.7(8) . 7_655 ?
F23 P12 F21 90.7(7) . 7_655 ?
F23 P12 F21 89.3(7) 7_655 7_655 ?
F21 P12 F21 179.999(2) . 7_655 ?
F33 P13 F33 85.1(11) 2_655 . ?
F33 P13 F32 82.9(7) 2_655 . ?
F33 P13 F32 110.8(11) . . ?
F33 P13 F32 110.8(11) 2_655 2_655 ?
F33 P13 F32 82.9(7) . 2_655 ?
F32 P13 F32 161.9(17) . 2_655 ?
F33 P13 F31 157.7(15) 2_655 2_655 ?
F33 P13 F31 81.7(10) . 2_655 ?
F32 P13 F31 85.1(8) . 2_655 ?
F32 P13 F31 85.4(8) 2_655 2_655 ?
F33 P13 F31 81.7(10) 2_655 . ?
F33 P13 F31 157.7(15) . . ?
F32 P13 F31 85.4(8) . . ?
F32 P13 F31 85.1(8) 2_655 . ?
F31 P13 F31 116(2) 2_655 . ?
C12 N11 C19 117.7(4) . . ?
C12 N11 Ru 123.0(4) . . ?
C19 N11 Ru 119.3(3) . . ?
C22 N21 C29 116.9(4) . . ?
C22 N21 Ru 124.3(3) . . ?
C29 N21 Ru 118.4(3) . . ?
C32 N31 C39 118.1(5) . . ?
C32 N31 Ru 123.6(4) . . ?
C39 N31 Ru 118.2(3) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P3 C3 H3A 109.5 . . ?
P3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C12 C13 123.3(5) . . ?
N11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 118.7(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C20 C14 C13 120.0(5) . . ?
C20 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C20 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C20 C15 H15 119.5 . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 121.3(6) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 118.9(5) . . ?
C17 C18 P1 124.6(4) . . ?
C19 C18 P1 116.5(3) . . ?
N11 C19 C20 121.7(4) . . ?
N11 C19 C18 118.5(4) . . ?
C20 C19 C18 119.8(4) . . ?
C14 C20 C19 118.6(5) . . ?
C14 C20 C15 123.3(5) . . ?
C19 C20 C15 118.1(5) . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N21 C22 C23 125.5(5) . . ?
N21 C22 H22 117.3 . . ?
C23 C22 H22 117.3 . . ?
C24 C23 C22 118.0(6) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C30 C24 C23 119.8(5) . . ?
C30 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C30 121.8(6) . . ?
C26 C25 H25 119.1 . . ?
C30 C25 H25 119.1 . . ?
C25 C26 C27 120.8(6) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.7(6) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 P2 124.0(5) . . ?
C29 C28 P2 116.0(4) . . ?
N21 C29 C28 119.6(4) . . ?
N21 C29 C30 120.8(5) . . ?
C28 C29 C30 119.6(5) . . ?
C24 C30 C25 123.9(6) . . ?
C24 C30 C29 119.0(5) . . ?
C25 C30 C29 117.1(6) . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N31 C32 C33 123.0(6) . . ?
N31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C34 C33 C32 120.6(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C40 119.7(6) . . ?
C33 C34 H34 120.2 . . ?
C40 C34 H34 120.2 . . ?
C36 C35 C40 121.5(7) . . ?
C36 C35 H35 119.2 . . ?
C40 C35 H35 119.2 . . ?
C35 C36 C37 121.2(7) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 120.0(8) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 118.4(7) . . ?
C37 C38 P3 123.9(6) . . ?
C39 C38 P3 117.7(4) . . ?
N31 C39 C38 118.6(5) . . ?
N31 C39 C40 120.5(6) . . ?
C38 C39 C40 120.9(5) . . ?
C35 C40 C34 124.0(7) . . ?
C35 C40 C39 117.9(7) . . ?
C34 C40 C39 118.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N11 2.178(4) . ?
Ru N21 2.180(4) . ?
Ru N31 2.201(4) . ?
Ru P3 2.2520(13) . ?
Ru P1 2.2590(13) . ?
Ru P2 2.2622(14) . ?
P1 C18 1.816(5) . ?
P1 C1 1.820(7) . ?
P1 C11 1.833(7) . ?
P2 C2 1.803(6) . ?
P2 C28 1.820(5) . ?
P2 C21 1.840(7) . ?
P3 C38 1.802(6) . ?
P3 C3 1.826(7) . ?
P3 C31 1.846(6) . ?
P11 F14 1.460(6) . ?
P11 F15 1.527(6) . ?
P11 F16 1.541(6) . ?
P11 F12 1.546(7) . ?
P11 F13 1.576(7) . ?
P11 F11 1.592(7) . ?
P12 F22 1.470(9) 7_655 ?
P12 F22 1.470(9) . ?
P12 F23 1.525(7) . ?
P12 F23 1.525(7) 7_655 ?
P12 F21 1.607(17) . ?
P12 F21 1.607(17) 7_655 ?
P13 F33 1.453(9) 2_655 ?
P13 F33 1.453(9) . ?
P13 F32 1.465(8) . ?
P13 F32 1.465(8) 2_655 ?
P13 F31 1.486(13) 2_655 ?
P13 F31 1.486(13) . ?
N11 C12 1.350(6) . ?
N11 C19 1.381(6) . ?
N21 C22 1.312(7) . ?
N21 C29 1.388(6) . ?
N31 C32 1.325(7) . ?
N31 C39 1.387(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.385(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(9) . ?
C13 H13 0.9300 . ?
C14 C20 1.382(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.341(10) . ?
C15 C20 1.421(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.414(7) . ?
C19 C20 1.407(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.402(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(9) . ?
C23 H23 0.9300 . ?
C24 C30 1.374(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.331(11) . ?
C25 C30 1.431(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.410(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.415(8) . ?
C29 C30 1.437(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.394(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.326(11) . ?
C33 H33 0.9300 . ?
C34 C40 1.408(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.325(12) . ?
C35 C40 1.402(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.428(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.376(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.413(8) . ?
C39 C40 1.423(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11 Ru P1 C18 -7.5(2) . . . . ?
N21 Ru P1 C18 14.6(11) . . . . ?
N31 Ru P1 C18 -97.4(2) . . . . ?
P3 Ru P1 C18 179.98(17) . . . . ?
P2 Ru P1 C18 83.50(17) . . . . ?
N11 Ru P1 C1 -123.3(4) . . . . ?
N21 Ru P1 C1 -101.1(12) . . . . ?
N31 Ru P1 C1 146.8(4) . . . . ?
P3 Ru P1 C1 64.2(4) . . . . ?
P2 Ru P1 C1 -32.2(4) . . . . ?
N11 Ru P1 C11 106.1(3) . . . . ?
N21 Ru P1 C11 128.2(12) . . . . ?
N31 Ru P1 C11 16.1(3) . . . . ?
P3 Ru P1 C11 -66.4(3) . . . . ?
P2 Ru P1 C11 -162.9(3) . . . . ?
N11 Ru P2 C2 145.1(3) . . . . ?
N21 Ru P2 C2 -122.6(3) . . . . ?
N31 Ru P2 C2 -108.0(11) . . . . ?
P3 Ru P2 C2 -34.2(3) . . . . ?
P1 Ru P2 C2 62.9(3) . . . . ?
N11 Ru P2 C28 -99.2(2) . . . . ?
N21 Ru P2 C28 -6.9(2) . . . . ?
N31 Ru P2 C28 7.7(11) . . . . ?
P3 Ru P2 C28 81.57(19) . . . . ?
P1 Ru P2 C28 178.59(19) . . . . ?
N11 Ru P2 C21 14.4(3) . . . . ?
N21 Ru P2 C21 106.7(3) . . . . ?
N31 Ru P2 C21 121.4(11) . . . . ?
P3 Ru P2 C21 -164.8(3) . . . . ?
P1 Ru P2 C21 -67.8(3) . . . . ?
N11 Ru P3 C38 7.7(8) . . . . ?
N21 Ru P3 C38 -95.5(2) . . . . ?
N31 Ru P3 C38 -3.7(2) . . . . ?
P1 Ru P3 C38 85.94(18) . . . . ?
P2 Ru P3 C38 -177.92(18) . . . . ?
N11 Ru P3 C3 -107.5(9) . . . . ?
N21 Ru P3 C3 149.3(4) . . . . ?
N31 Ru P3 C3 -118.8(4) . . . . ?
P1 Ru P3 C3 -29.2(4) . . . . ?
P2 Ru P3 C3 66.9(4) . . . . ?
N11 Ru P3 C31 123.2(8) . . . . ?
N21 Ru P3 C31 20.0(3) . . . . ?
N31 Ru P3 C31 111.9(3) . . . . ?
P1 Ru P3 C31 -158.5(3) . . . . ?
P2 Ru P3 C31 -62.4(3) . . . . ?
N21 Ru N11 C12 8.7(4) . . . . ?
N31 Ru N11 C12 -83.1(4) . . . . ?
P3 Ru N11 C12 -94.3(9) . . . . ?
P1 Ru N11 C12 -173.5(4) . . . . ?
P2 Ru N11 C12 91.2(4) . . . . ?
N21 Ru N11 C19 -170.7(3) . . . . ?
N31 Ru N11 C19 97.5(3) . . . . ?
P3 Ru N11 C19 86.3(9) . . . . ?
P1 Ru N11 C19 7.1(3) . . . . ?
P2 Ru N11 C19 -88.1(3) . . . . ?
N11 Ru N21 C22 -88.2(5) . . . . ?
N31 Ru N21 C22 1.8(5) . . . . ?
P3 Ru N21 C22 84.4(5) . . . . ?
P1 Ru N21 C22 -110.2(11) . . . . ?
P2 Ru N21 C22 -179.6(5) . . . . ?
N11 Ru N21 C29 98.9(4) . . . . ?
N31 Ru N21 C29 -171.0(4) . . . . ?
P3 Ru N21 C29 -88.5(4) . . . . ?
P1 Ru N21 C29 77.0(12) . . . . ?
P2 Ru N21 C29 7.5(4) . . . . ?
N11 Ru N31 C32 2.1(4) . . . . ?
N21 Ru N31 C32 -90.5(4) . . . . ?
P3 Ru N31 C32 -179.4(4) . . . . ?
P1 Ru N31 C32 84.2(4) . . . . ?
P2 Ru N31 C32 -104.9(11) . . . . ?
N11 Ru N31 C39 -175.2(3) . . . . ?
N21 Ru N31 C39 92.3(3) . . . . ?
P3 Ru N31 C39 3.4(3) . . . . ?
P1 Ru N31 C39 -93.0(3) . . . . ?
P2 Ru N31 C39 77.8(12) . . . . ?
C19 N11 C12 C13 -1.4(8) . . . . ?
Ru N11 C12 C13 179.3(4) . . . . ?
N11 C12 C13 C14 2.4(9) . . . . ?
C12 C13 C14 C20 -0.6(8) . . . . ?
C20 C15 C16 C17 -1.8(10) . . . . ?
C15 C16 C17 C18 3.4(10) . . . . ?
C16 C17 C18 C19 -0.4(9) . . . . ?
C16 C17 C18 P1 -178.8(5) . . . . ?
C1 P1 C18 C17 -41.4(6) . . . . ?
C11 P1 C18 C17 63.7(6) . . . . ?
Ru P1 C18 C17 -172.5(5) . . . . ?
C1 P1 C18 C19 140.2(5) . . . . ?
C11 P1 C18 C19 -114.7(4) . . . . ?
Ru P1 C18 C19 9.1(4) . . . . ?
C12 N11 C19 C20 -1.5(7) . . . . ?
Ru N11 C19 C20 177.9(3) . . . . ?
C12 N11 C19 C18 177.5(5) . . . . ?
Ru N11 C19 C18 -3.0(6) . . . . ?
C17 C18 C19 N11 176.8(5) . . . . ?
P1 C18 C19 N11 -4.7(6) . . . . ?
C17 C18 C19 C20 -4.1(7) . . . . ?
P1 C18 C19 C20 174.4(4) . . . . ?
C13 C14 C20 C19 -2.1(8) . . . . ?
C13 C14 C20 C15 176.4(6) . . . . ?
N11 C19 C20 C14 3.2(7) . . . . ?
C18 C19 C20 C14 -175.8(5) . . . . ?
N11 C19 C20 C15 -175.3(5) . . . . ?
C18 C19 C20 C15 5.6(7) . . . . ?
C16 C15 C20 C14 178.8(6) . . . . ?
C16 C15 C20 C19 -2.7(9) . . . . ?
C29 N21 C22 C23 -0.5(10) . . . . ?
Ru N21 C22 C23 -173.4(6) . . . . ?
N21 C22 C23 C24 1.8(12) . . . . ?
C22 C23 C24 C30 -2.2(12) . . . . ?
C30 C25 C26 C27 -1.5(12) . . . . ?
C25 C26 C27 C28 -0.1(11) . . . . ?
C26 C27 C28 C29 1.2(10) . . . . ?
C26 C27 C28 P2 -179.7(5) . . . . ?
C2 P2 C28 C27 -41.8(6) . . . . ?
C21 P2 C28 C27 64.3(6) . . . . ?
Ru P2 C28 C27 -171.8(5) . . . . ?
C2 P2 C28 C29 137.3(5) . . . . ?
C21 P2 C28 C29 -116.6(5) . . . . ?
Ru P2 C28 C29 7.2(5) . . . . ?
C22 N21 C29 C28 -178.2(6) . . . . ?
Ru N21 C29 C28 -4.8(7) . . . . ?
C22 N21 C29 C30 -0.5(8) . . . . ?
Ru N21 C29 C30 172.9(4) . . . . ?
C27 C28 C29 N21 176.9(5) . . . . ?
P2 C28 C29 N21 -2.2(7) . . . . ?
C27 C28 C29 C30 -0.9(9) . . . . ?
P2 C28 C29 C30 -180.0(4) . . . . ?
C23 C24 C30 C25 179.6(7) . . . . ?
C23 C24 C30 C29 1.3(10) . . . . ?
C26 C25 C30 C24 -176.5(7) . . . . ?
C26 C25 C30 C29 1.8(11) . . . . ?
N21 C29 C30 C24 0.0(9) . . . . ?
C28 C29 C30 C24 177.8(6) . . . . ?
N21 C29 C30 C25 -178.3(6) . . . . ?
C28 C29 C30 C25 -0.6(9) . . . . ?
C39 N31 C32 C33 1.3(8) . . . . ?
Ru N31 C32 C33 -176.0(5) . . . . ?
N31 C32 C33 C34 -1.3(11) . . . . ?
C32 C33 C34 C40 1.7(11) . . . . ?
C40 C35 C36 C37 2.4(13) . . . . ?
C35 C36 C37 C38 -1.1(12) . . . . ?
C36 C37 C38 C39 -0.8(10) . . . . ?
C36 C37 C38 P3 -180.0(6) . . . . ?
C3 P3 C38 C37 -46.7(6) . . . . ?
C31 P3 C38 C37 58.7(6) . . . . ?
Ru P3 C38 C37 -176.3(5) . . . . ?
C3 P3 C38 C39 134.1(4) . . . . ?
C31 P3 C38 C39 -120.5(5) . . . . ?
Ru P3 C38 C39 4.6(4) . . . . ?
C32 N31 C39 C38 -178.7(5) . . . . ?
Ru N31 C39 C38 -1.3(6) . . . . ?
C32 N31 C39 C40 -1.7(7) . . . . ?
Ru N31 C39 C40 175.7(4) . . . . ?
C37 C38 C39 N31 178.3(5) . . . . ?
P3 C38 C39 N31 -2.4(6) . . . . ?
C37 C38 C39 C40 1.3(8) . . . . ?
P3 C38 C39 C40 -179.4(4) . . . . ?
C36 C35 C40 C34 179.1(8) . . . . ?
C36 C35 C40 C39 -1.8(11) . . . . ?
C33 C34 C40 C35 176.9(7) . . . . ?
C33 C34 C40 C39 -2.1(10) . . . . ?
N31 C39 C40 C35 -177.0(6) . . . . ?
C38 C39 C40 C35 -0.1(9) . . . . ?
N31 C39 C40 C34 2.1(8) . . . . ?
C38 C39 C40 C34 179.0(5) . . . . ?
