#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/62/2236232.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_2236232
loop_
_publ_author_name
'Igashira-Kamiyama, Asako'
'Tamura, Motoshi'
'Konno, Takumi'
_publ_section_title
;
 (2-Aminoethanethiolato-κ²N,S)bis[1,2-bis(diphenylphosphanyl)ethane-κ²P,P']ruthenium(II)
 hexafluoridophosphate
;
_journal_coeditor_code           GK2528
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1432
_journal_paper_doi               10.1107/S1600536812044273
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ru (C2 H6 N S) (C26 H24 P2)2] P F6'
_chemical_formula_moiety         'C54 H54 N P4 Ru S +, P F6 -'
_chemical_formula_sum            'C54 H54 F6 N P5 Ru S'
_chemical_formula_weight         1118.96
_chemical_name_systematic
;
(2-Aminoethanethiolato-κ²N,S)bis[1,2-
bis(diphenylphosphanyl)ethane-κ²P,P']ruthenium(II)
hexafluoridophosphate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 106.588(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1985(17)
_cell_length_b                   11.4000(9)
_cell_length_c                   20.9346(17)
_cell_measurement_reflns_used    15716
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     4848.6(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2000)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2000)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 2000)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Kabuto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Kabuto et al., 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23148
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.08
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.882
_refine_ls_abs_structure_details 'Flack (1983), 3981 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9513
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0354P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                7722
_reflns_number_total             9513
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2528.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2236232
_cod_database_fobs_code          2236232
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'
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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.183683(18) 0.68842(3) 0.323758(19) 0.02092(10) Uani d . 1 1 . .
S S1 0.29912(7) 0.67929(12) 0.38742(8) 0.0301(4) Uani d . 1 1 . .
N N1 0.1722(2) 0.6281(4) 0.4201(2) 0.0302(10) Uani d D 1 1 . .
H H1 0.137(2) 0.654(5) 0.432(3) 0.045 Uiso d D 1 1 . .
H H2 0.167(3) 0.550(2) 0.425(3) 0.045 Uiso d D 1 1 . .
C C1 0.2930(3) 0.6267(6) 0.4680(3) 0.0429(16) Uani d . 1 1 . .
H H3 0.3015 0.5412 0.4710 0.052 Uiso calc R 1 1 . .
H H4 0.3278 0.6649 0.5039 0.052 Uiso calc R 1 1 . .
C C2 0.2286(3) 0.6491(5) 0.4800(3) 0.0391(14) Uani d . 1 1 . .
H H5 0.2272 0.7315 0.4945 0.047 Uiso calc R 1 1 . .
H H6 0.2241 0.5977 0.5165 0.047 Uiso calc R 1 1 . .
P P1 0.20553(6) 0.77721(11) 0.23054(7) 0.0232(3) Uani d . 1 1 . .
C C3 0.1951(3) 0.9383(4) 0.2376(3) 0.0271(12) Uani d . 1 1 . .
H H7 0.2191 0.9798 0.2101 0.032 Uiso calc R 1 1 . .
H H8 0.1479 0.9587 0.2203 0.032 Uiso calc R 1 1 . .
C C4 0.2210(3) 0.9779(4) 0.3095(3) 0.0280(12) Uani d . 1 1 . .
H H9 0.2097 1.0614 0.3131 0.034 Uiso calc R 1 1 . .
H H10 0.2695 0.9704 0.3243 0.034 Uiso calc R 1 1 . .
P P2 0.18515(6) 0.88868(11) 0.36321(7) 0.0242(3) Uani d . 1 1 . .
C C5 0.1565(2) 0.7499(4) 0.1439(3) 0.0259(12) Uani d . 1 1 . .
C C6 0.1508(2) 0.6354(4) 0.1183(3) 0.0263(12) Uani d . 1 1 . .
H H11 0.1718 0.5727 0.1463 0.032 Uiso calc R 1 1 . .
C C7 0.1152(3) 0.6119(5) 0.0530(3) 0.0347(13) Uani d . 1 1 . .
H H12 0.1113 0.5336 0.0367 0.042 Uiso calc R 1 1 . .
C C8 0.0855(3) 0.7025(5) 0.0118(3) 0.0401(14) Uani d . 1 1 . .
H H13 0.0611 0.6867 -0.0331 0.048 Uiso calc R 1 1 . .
C C9 0.0910(3) 0.8159(5) 0.0354(3) 0.0324(13) Uani d . 1 1 . .
H H14 0.0708 0.8782 0.0066 0.039 Uiso calc R 1 1 . .
C C10 0.1258(3) 0.8400(5) 0.1010(3) 0.0293(12) Uani d . 1 1 . .
H H15 0.1289 0.9185 0.1169 0.035 Uiso calc R 1 1 . .
C C11 0.2893(2) 0.7749(4) 0.2191(3) 0.0242(11) Uani d . 1 1 . .
C C12 0.3020(3) 0.7339(5) 0.1614(3) 0.0343(14) Uani d . 1 1 . .
H H16 0.2668 0.7031 0.1265 0.041 Uiso calc R 1 1 . .
C C13 0.3647(3) 0.7372(6) 0.1539(3) 0.0407(16) Uani d . 1 1 . .
H H17 0.3723 0.7072 0.1144 0.049 Uiso calc R 1 1 . .
C C14 0.4161(3) 0.7835(5) 0.2031(3) 0.0381(15) Uani d . 1 1 . .
H H18 0.4591 0.7860 0.1978 0.046 Uiso calc R 1 1 . .
C C15 0.4046(3) 0.8260(5) 0.2602(4) 0.0407(15) Uani d . 1 1 . .
H H19 0.4396 0.8602 0.2939 0.049 Uiso calc R 1 1 . .
C C16 0.3418(3) 0.8194(5) 0.2691(3) 0.0345(13) Uani d . 1 1 . .
H H20 0.3350 0.8456 0.3097 0.041 Uiso calc R 1 1 . .
C C17 0.1085(3) 0.9649(4) 0.3618(3) 0.0300(12) Uani d . 1 1 . .
C C18 0.0946(3) 1.0811(5) 0.3404(3) 0.0414(15) Uani d . 1 1 . .
H H21 0.1262 1.1246 0.3260 0.050 Uiso calc R 1 1 . .
C C19 0.0363(3) 1.1332(5) 0.3400(4) 0.0476(17) Uani d . 1 1 . .
H H22 0.0280 1.2121 0.3254 0.057 Uiso calc R 1 1 . .
C C20 -0.0103(3) 1.0720(6) 0.3606(4) 0.0460(17) Uani d . 1 1 . .
H H23 -0.0510 1.1081 0.3594 0.055 Uiso calc R 1 1 . .
C C21 0.0020(3) 0.9582(5) 0.3828(3) 0.0417(15) Uani d . 1 1 . .
H H24 -0.0295 0.9164 0.3982 0.050 Uiso calc R 1 1 . .
C C22 0.0606(3) 0.9053(5) 0.3826(3) 0.0314(13) Uani d . 1 1 . .
H H25 0.0683 0.8262 0.3969 0.038 Uiso calc R 1 1 . .
C C23 0.2367(3) 0.9304(4) 0.4463(3) 0.0304(12) Uani d . 1 1 . .
C C24 0.3053(3) 0.9331(4) 0.4623(3) 0.0350(14) Uani d . 1 1 . .
H H26 0.3257 0.9182 0.4282 0.042 Uiso calc R 1 1 . .
C C25 0.3442(3) 0.9567(5) 0.5257(3) 0.0416(15) Uani d . 1 1 . .
H H27 0.3907 0.9586 0.5346 0.050 Uiso calc R 1 1 . .
C C26 0.3164(3) 0.9775(5) 0.5764(3) 0.0435(16) Uani d . 1 1 . .
H H28 0.3433 0.9914 0.6205 0.052 Uiso calc R 1 1 . .
C C27 0.2482(3) 0.9779(5) 0.5621(3) 0.0455(16) Uani d . 1 1 . .
H H29 0.2284 0.9956 0.5964 0.055 Uiso calc R 1 1 . .
C C28 0.2089(3) 0.9527(4) 0.4985(3) 0.0336(13) Uani d . 1 1 . .
H H30 0.1624 0.9505 0.4901 0.040 Uiso calc R 1 1 . .
P P3 0.19576(6) 0.48846(10) 0.29860(7) 0.0233(3) Uani d . 1 1 . .
C C29 0.1124(3) 0.4253(4) 0.2654(3) 0.0277(13) Uani d . 1 1 . .
H H31 0.1147 0.3537 0.2393 0.033 Uiso calc R 1 1 . .
H H32 0.0950 0.4028 0.3028 0.033 Uiso calc R 1 1 . .
C C30 0.0667(2) 0.5138(4) 0.2212(3) 0.0272(12) Uani d . 1 1 . .
H H33 0.0208 0.4846 0.2103 0.033 Uiso calc R 1 1 . .
H H34 0.0785 0.5229 0.1790 0.033 Uiso calc R 1 1 . .
P P4 0.07221(7) 0.65771(13) 0.26321(8) 0.0236(3) Uani d . 1 1 . .
C C31 0.2428(3) 0.4391(4) 0.2423(3) 0.0276(12) Uani d . 1 1 . .
C C32 0.2228(3) 0.3441(5) 0.2001(3) 0.0420(15) Uani d . 1 1 . .
H H35 0.1823 0.3059 0.1973 0.050 Uiso calc R 1 1 . .
C C33 0.2627(3) 0.3046(6) 0.1613(4) 0.0479(17) Uani d . 1 1 . .
H H36 0.2484 0.2415 0.1310 0.057 Uiso calc R 1 1 . .
C C34 0.3218(3) 0.3564(6) 0.1672(3) 0.0496(17) Uani d . 1 1 . .
H H37 0.3495 0.3269 0.1423 0.060 Uiso calc R 1 1 . .
C C35 0.3420(3) 0.4508(5) 0.2086(4) 0.0449(17) Uani d . 1 1 . .
H H38 0.3830 0.4872 0.2113 0.054 Uiso calc R 1 1 . .
C C36 0.3034(3) 0.4934(5) 0.2464(3) 0.0337(13) Uani d . 1 1 . .
H H39 0.3176 0.5589 0.2750 0.040 Uiso calc R 1 1 . .
C C37 0.2340(3) 0.3912(4) 0.3691(3) 0.0301(13) Uani d . 1 1 . .
C C38 0.1971(3) 0.3350(4) 0.4064(3) 0.0375(14) Uani d . 1 1 . .
H H40 0.1508 0.3452 0.3950 0.045 Uiso calc R 1 1 . .
C C39 0.2292(3) 0.2641(5) 0.4604(4) 0.0464(17) Uani d . 1 1 . .
H H41 0.2041 0.2253 0.4851 0.056 Uiso calc R 1 1 . .
C C40 0.2959(4) 0.2496(5) 0.4783(3) 0.0465(17) Uani d . 1 1 . .
H H42 0.3168 0.2019 0.5155 0.056 Uiso calc R 1 1 . .
C C41 0.3328(3) 0.3040(5) 0.4426(4) 0.0454(16) Uani d . 1 1 . .
H H43 0.3791 0.2930 0.4544 0.054 Uiso calc R 1 1 . .
C C42 0.3018(3) 0.3752(5) 0.3890(3) 0.0393(15) Uani d . 1 1 . .
H H44 0.3277 0.4140 0.3652 0.047 Uiso calc R 1 1 . .
C C43 0.0088(2) 0.6345(4) 0.3075(3) 0.0265(12) Uani d . 1 1 . .
C C44 0.0192(3) 0.5576(5) 0.3614(3) 0.0318(13) Uani d . 1 1 . .
H H45 0.0601 0.5176 0.3761 0.038 Uiso calc R 1 1 . .
C C45 -0.0281(3) 0.5374(5) 0.3944(3) 0.0347(13) Uani d . 1 1 . .
H H46 -0.0195 0.4852 0.4312 0.042 Uiso calc R 1 1 . .
C C46 -0.0878(3) 0.5947(5) 0.3726(3) 0.0392(15) Uani d . 1 1 . .
H H47 -0.1206 0.5820 0.3947 0.047 Uiso calc R 1 1 . .
C C47 -0.1001(3) 0.6699(5) 0.3190(4) 0.0441(16) Uani d . 1 1 . .
H H48 -0.1413 0.7087 0.3042 0.053 Uiso calc R 1 1 . .
C C48 -0.0525(3) 0.6894(5) 0.2866(3) 0.0388(15) Uani d . 1 1 . .
H H49 -0.0618 0.7409 0.2494 0.047 Uiso calc R 1 1 . .
C C49 0.0269(2) 0.7526(4) 0.1944(3) 0.0260(11) Uani d . 1 1 . .
C C50 -0.0080(3) 0.7093(5) 0.1318(3) 0.0320(13) Uani d . 1 1 . .
H H50 -0.0092 0.6272 0.1236 0.038 Uiso calc R 1 1 . .
C C51 -0.0407(3) 0.7846(5) 0.0820(3) 0.0353(13) Uani d . 1 1 . .
H H51 -0.0639 0.7534 0.0397 0.042 Uiso calc R 1 1 . .
C C52 -0.0407(3) 0.9047(5) 0.0917(3) 0.0338(13) Uani d . 1 1 . .
H H52 -0.0622 0.9560 0.0564 0.041 Uiso calc R 1 1 . .
C C53 -0.0087(3) 0.9477(5) 0.1540(3) 0.0347(14) Uani d . 1 1 . .
H H53 -0.0096 1.0296 0.1622 0.042 Uiso calc R 1 1 . .
C C54 0.0249(2) 0.8734(4) 0.2051(3) 0.0283(12) Uani d . 1 1 . .
H H54 0.0466 0.9051 0.2477 0.034 Uiso calc R 1 1 . .
P P5 0.54660(9) 0.74420(15) 0.06486(10) 0.0454(4) Uani d . 1 1 . .
F F1 0.5545(6) 0.6026(9) 0.0426(6) 0.050(3) Uiso d P 0.40 1 A 1
F F2 0.6147(7) 0.7668(12) 0.0489(8) 0.080(4) Uiso d P 0.40 1 B 1
F F3 0.5868(8) 0.6925(13) 0.1387(9) 0.099(5) Uiso d P 0.40 1 C 1
F F4 0.5469(10) 0.8632(12) 0.0914(8) 0.093(4) Uiso d P 0.40 1 B 1
F F5 0.4805(7) 0.7031(11) 0.0818(8) 0.061(4) Uiso d P 0.40 1 B 1
F F6 0.5053(7) 0.7599(12) -0.0126(7) 0.063(4) Uiso d P 0.40 1 B 1
F F7 0.4865(10) 0.8345(18) 0.0424(11) 0.091(6) Uiso d P 0.30 1 B 2
F F8 0.5342(11) 0.7245(15) 0.1337(10) 0.075(6) Uiso d P 0.30 1 B 2
F F9 0.5920(7) 0.8583(10) 0.1011(7) 0.040(3) Uiso d P 0.30 1 D 2
F F10 0.6126(8) 0.6707(13) 0.0894(9) 0.062(4) Uiso d P 0.30 1 B 2
F F11 0.5743(9) 0.7863(13) 0.0019(9) 0.063(4) Uiso d P 0.30 1 E 2
F F12 0.5083(10) 0.6387(15) 0.0333(10) 0.084(5) Uiso d P 0.30 1 B 2
F F13 0.4740(8) 0.6838(14) 0.0584(10) 0.053(5) Uiso d P 0.30 1 F 3
F F14 0.5076(7) 0.8755(11) 0.0654(8) 0.040(3) Uiso d P 0.30 1 G 3
F F15 0.5624(9) 0.7389(13) 0.1454(8) 0.043(4) Uiso d P 0.30 1 B 3
F F16 0.6071(8) 0.8210(16) 0.0700(10) 0.073(5) Uiso d P 0.30 1 B 3
F F17 0.5809(9) 0.6314(14) 0.0656(9) 0.056(4) Uiso d P 0.30 1 B 3
F F18 0.5308(11) 0.7675(15) -0.0113(9) 0.057(5) Uiso d P 0.30 1 B 3
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'
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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Ru1 P1 171.03(13) y
N1 Ru1 P4 95.14(13) ?
P1 Ru1 P4 91.27(5) ?
N1 Ru1 P3 87.17(13) ?
P1 Ru1 P3 99.77(5) ?
P4 Ru1 P3 83.88(5) ?
N1 Ru1 P2 88.63(13) ?
P1 Ru1 P2 83.76(5) ?
P4 Ru1 P2 103.62(5) ?
P3 Ru1 P2 171.71(5) y
N1 Ru1 S1 80.92(13) ?
P1 Ru1 S1 93.86(5) ?
P4 Ru1 S1 169.03(5) y
P3 Ru1 S1 85.70(5) ?
P2 Ru1 S1 86.59(5) ?
C1 S1 Ru1 101.18(19) ?
C2 N1 Ru1 116.7(4) ?
C2 N1 H1 104(4) ?
Ru1 N1 H1 118(4) ?
C2 N1 H2 99(4) ?
Ru1 N1 H2 118(4) ?
H1 N1 H2 98(5) ?
C2 C1 S1 114.3(4) ?
C2 C1 H3 108.7 ?
S1 C1 H3 108.7 ?
C2 C1 H4 108.7 ?
S1 C1 H4 108.7 ?
H3 C1 H4 107.6 ?
C1 C2 N1 112.9(5) ?
C1 C2 H5 109.0 ?
N1 C2 H5 109.0 ?
C1 C2 H6 109.0 ?
N1 C2 H6 109.0 ?
H5 C2 H6 107.8 ?
C5 P1 C11 99.3(2) ?
C5 P1 C3 101.4(2) ?
C11 P1 C3 99.4(2) ?
C5 P1 Ru1 123.58(17) ?
C11 P1 Ru1 121.42(18) ?
C3 P1 Ru1 107.59(18) ?
C4 C3 P1 110.8(4) ?
C4 C3 H7 109.5 ?
P1 C3 H7 109.5 ?
C4 C3 H8 109.5 ?
P1 C3 H8 109.5 ?
H7 C3 H8 108.1 ?
C3 C4 P2 110.4(3) ?
C3 C4 H9 109.6 ?
P2 C4 H9 109.6 ?
C3 C4 H10 109.6 ?
P2 C4 H10 109.6 ?
H9 C4 H10 108.1 ?
C4 P2 C23 101.5(3) ?
C4 P2 C17 104.3(2) ?
C23 P2 C17 100.2(3) ?
C4 P2 Ru1 106.29(18) ?
C23 P2 Ru1 120.91(17) ?
C17 P2 Ru1 121.00(17) ?
C10 C5 C6 117.8(5) ?
C10 C5 P1 122.4(4) ?
C6 C5 P1 119.7(4) ?
C7 C6 C5 121.3(5) ?
C7 C6 H11 119.4 ?
C5 C6 H11 119.4 ?
C8 C7 C6 119.7(5) ?
C8 C7 H12 120.1 ?
C6 C7 H12 120.1 ?
C9 C8 C7 120.1(6) ?
C9 C8 H13 119.9 ?
C7 C8 H13 119.9 ?
C8 C9 C10 120.5(5) ?
C8 C9 H14 119.7 ?
C10 C9 H14 119.7 ?
C9 C10 C5 120.6(5) ?
C9 C10 H15 119.7 ?
C5 C10 H15 119.7 ?
C16 C11 C12 117.8(5) ?
C16 C11 P1 119.2(4) ?
C12 C11 P1 123.0(4) ?
C13 C12 C11 121.3(6) ?
C13 C12 H16 119.3 ?
C11 C12 H16 119.3 ?
C14 C13 C12 120.5(6) ?
C14 C13 H17 119.8 ?
C12 C13 H17 119.8 ?
C13 C14 C15 119.1(5) ?
C13 C14 H18 120.4 ?
C15 C14 H18 120.4 ?
C14 C15 C16 120.7(6) ?
C14 C15 H19 119.7 ?
C16 C15 H19 119.7 ?
C11 C16 C15 120.6(6) ?
C11 C16 H20 119.7 ?
C15 C16 H20 119.7 ?
C22 C17 C18 117.0(5) ?
C22 C17 P2 119.1(4) ?
C18 C17 P2 123.9(4) ?
C19 C18 C17 121.3(6) ?
C19 C18 H21 119.3 ?
C17 C18 H21 119.3 ?
C18 C19 C20 120.4(6) ?
C18 C19 H22 119.8 ?
C20 C19 H22 119.8 ?
C19 C20 C21 119.9(5) ?
C19 C20 H23 120.0 ?
C21 C20 H23 120.0 ?
C20 C21 C22 119.6(5) ?
C20 C21 H24 120.2 ?
C22 C21 H24 120.2 ?
C21 C22 C17 121.7(5) ?
C21 C22 H25 119.2 ?
C17 C22 H25 119.2 ?
C24 C23 C28 116.7(5) ?
C24 C23 P2 122.0(5) ?
C28 C23 P2 121.1(4) ?
C25 C24 C23 122.2(6) ?
C25 C24 H26 118.9 ?
C23 C24 H26 118.9 ?
C26 C25 C24 120.5(6) ?
C26 C25 H27 119.7 ?
C24 C25 H27 119.7 ?
C25 C26 C27 118.9(6) ?
C25 C26 H28 120.5 ?
C27 C26 H28 120.5 ?
C28 C27 C26 120.6(6) ?
C28 C27 H29 119.7 ?
C26 C27 H29 119.7 ?
C27 C28 C23 121.0(6) ?
C27 C28 H30 119.5 ?
C23 C28 H30 119.5 ?
C31 P3 C37 97.8(2) ?
C31 P3 C29 105.9(3) ?
C37 P3 C29 102.8(3) ?
C31 P3 Ru1 123.39(17) ?
C37 P3 Ru1 116.92(18) ?
C29 P3 Ru1 107.81(16) ?
C30 C29 P3 110.2(3) ?
C30 C29 H31 109.6 ?
P3 C29 H31 109.6 ?
C30 C29 H32 109.6 ?
P3 C29 H32 109.6 ?
H31 C29 H32 108.1 ?
C29 C30 P4 111.0(4) ?
C29 C30 H33 109.4 ?
P4 C30 H33 109.4 ?
C29 C30 H34 109.4 ?
P4 C30 H34 109.4 ?
H33 C30 H34 108.0 ?
C49 P4 C30 101.7(3) ?
C49 P4 C43 100.6(2) ?
C30 P4 C43 98.9(2) ?
C49 P4 Ru1 123.42(16) ?
C30 P4 Ru1 107.70(17) ?
C43 P4 Ru1 120.52(19) ?
C32 C31 C36 119.3(5) ?
C32 C31 P3 121.7(4) ?
C36 C31 P3 118.7(4) ?
C31 C32 C33 119.6(6) ?
C31 C32 H35 120.2 ?
C33 C32 H35 120.2 ?
C34 C33 C32 120.1(6) ?
C34 C33 H36 120.0 ?
C32 C33 H36 120.0 ?
C33 C34 C35 120.8(6) ?
C33 C34 H37 119.6 ?
C35 C34 H37 119.6 ?
C34 C35 C36 120.6(6) ?
C34 C35 H38 119.7 ?
C36 C35 H38 119.7 ?
C35 C36 C31 119.5(5) ?
C35 C36 H39 120.3 ?
C31 C36 H39 120.3 ?
C42 C37 C38 117.6(5) ?
C42 C37 P3 120.1(4) ?
C38 C37 P3 122.2(4) ?
C39 C38 C37 119.6(6) ?
C39 C38 H40 120.2 ?
C37 C38 H40 120.2 ?
C40 C39 C38 121.2(6) ?
C40 C39 H41 119.4 ?
C38 C39 H41 119.4 ?
C39 C40 C41 120.1(6) ?
C39 C40 H42 119.9 ?
C41 C40 H42 119.9 ?
C40 C41 C42 119.4(6) ?
C40 C41 H43 120.3 ?
C42 C41 H43 120.3 ?
C41 C42 C37 122.0(6) ?
C41 C42 H44 119.0 ?
C37 C42 H44 119.0 ?
C48 C43 C44 116.9(5) ?
C48 C43 P4 121.4(4) ?
C44 C43 P4 121.6(4) ?
C45 C44 C43 122.5(5) ?
C45 C44 H45 118.8 ?
C43 C44 H45 118.8 ?
C46 C45 C44 118.8(5) ?
C46 C45 H46 120.6 ?
C44 C45 H46 120.6 ?
C47 C46 C45 120.4(5) ?
C47 C46 H47 119.8 ?
C45 C46 H47 119.8 ?
C46 C47 C48 120.3(5) ?
C46 C47 H48 119.9 ?
C48 C47 H48 119.9 ?
C47 C48 C43 121.2(6) ?
C47 C48 H49 119.4 ?
C43 C48 H49 119.4 ?
C54 C49 C50 117.7(5) ?
C54 C49 P4 119.2(4) ?
C50 C49 P4 123.0(4) ?
C51 C50 C49 120.5(5) ?
C51 C50 H50 119.8 ?
C49 C50 H50 119.8 ?
C50 C51 C52 121.9(6) ?
C50 C51 H51 119.1 ?
C52 C51 H51 119.1 ?
C53 C52 C51 118.0(5) ?
C53 C52 H52 121.0 ?
C51 C52 H52 121.0 ?
C52 C53 C54 121.1(5) ?
C52 C53 H53 119.4 ?
C54 C53 H53 119.4 ?
C53 C54 C49 120.7(5) ?
C53 C54 H54 119.7 ?
C49 C54 H54 119.7 ?
F17 P5 F16 95.6(11) ?
F12 P5 F8 94.6(10) ?
F17 P5 F18 97.0(9) ?
F16 P5 F18 84.6(11) ?
F12 P5 F10 92.0(9) ?
F8 P5 F10 89.5(9) ?
F4 P5 F2 91.4(8) ?
F12 P5 F7 95.8(11) ?
F8 P5 F7 92.0(10) ?
F10 P5 F7 171.9(10) ?
F4 P5 F5 95.4(8) ?
F2 P5 F5 172.3(7) ?
F4 P5 F6 102.7(9) ?
F2 P5 F6 92.0(8) ?
F5 P5 F6 89.8(8) ?
F17 P5 F15 90.1(9) ?
F16 P5 F15 91.6(10) ?
F18 P5 F15 172.2(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N1 2.209(5) y
Ru1 P1 2.3586(14) y
Ru1 P4 2.3672(15) y
Ru1 P3 2.3698(13) y
Ru1 P2 2.4249(13) y
Ru1 S1 2.4317(15) y
S1 C1 1.831(7) ?
N1 C2 1.484(8) ?
N1 H1 0.90(2) ?
N1 H2 0.91(2) ?
C1 C2 1.478(8) ?
C1 H3 0.9900 ?
C1 H4 0.9900 ?
C2 H5 0.9900 ?
C2 H6 0.9900 ?
P1 C5 1.842(6) ?
P1 C11 1.859(5) ?
P1 C3 1.860(5) ?
C3 C4 1.517(8) ?
C3 H7 0.9900 ?
C3 H8 0.9900 ?
C4 P2 1.833(5) ?
C4 H9 0.9900 ?
C4 H10 0.9900 ?
P2 C23 1.834(6) ?
P2 C17 1.835(5) ?
C5 C10 1.396(7) ?
C5 C6 1.403(7) ?
C6 C7 1.386(8) ?
C6 H11 0.9500 ?
C7 C8 1.378(8) ?
C7 H12 0.9500 ?
C8 C9 1.377(8) ?
C8 H13 0.9500 ?
C9 C10 1.389(8) ?
C9 H14 0.9500 ?
C10 H15 0.9500 ?
C11 C16 1.388(8) ?
C11 C12 1.389(8) ?
C12 C13 1.385(8) ?
C12 H16 0.9500 ?
C13 C14 1.373(9) ?
C13 H17 0.9500 ?
C14 C15 1.375(9) ?
C14 H18 0.9500 ?
C15 C16 1.396(8) ?
C15 H19 0.9500 ?
C16 H20 0.9500 ?
C17 C22 1.391(7) ?
C17 C18 1.403(7) ?
C18 C19 1.369(8) ?
C18 H21 0.9500 ?
C19 C20 1.375(9) ?
C19 H22 0.9500 ?
C20 C21 1.377(9) ?
C20 H23 0.9500 ?
C21 C22 1.381(7) ?
C21 H24 0.9500 ?
C22 H25 0.9500 ?
C23 C24 1.396(8) ?
C23 C28 1.405(8) ?
C24 C25 1.375(8) ?
C24 H26 0.9500 ?
C25 C26 1.374(9) ?
C25 H27 0.9500 ?
C26 C27 1.390(9) ?
C26 H28 0.9500 ?
C27 C28 1.384(8) ?
C27 H29 0.9500 ?
C28 H30 0.9500 ?
P3 C31 1.835(5) ?
P3 C37 1.838(6) ?
P3 C29 1.850(5) ?
C29 C30 1.517(7) ?
C29 H31 0.9900 ?
C29 H32 0.9900 ?
C30 P4 1.849(5) ?
C30 H33 0.9900 ?
C30 H34 0.9900 ?
P4 C49 1.837(6) ?
P4 C43 1.856(5) ?
C31 C32 1.386(8) ?
C31 C36 1.406(7) ?
C32 C33 1.404(9) ?
C32 H35 0.9500 ?
C33 C34 1.358(9) ?
C33 H36 0.9500 ?
C34 C35 1.372(9) ?
C34 H37 0.9500 ?
C35 C36 1.379(8) ?
C35 H38 0.9500 ?
C36 H39 0.9500 ?
C37 C42 1.390(8) ?
C37 C38 1.407(8) ?
C38 C39 1.397(8) ?
C38 H40 0.9500 ?
C39 C40 1.366(9) ?
C39 H41 0.9500 ?
C40 C41 1.375(10) ?
C40 H42 0.9500 ?
C41 C42 1.388(8) ?
C41 H43 0.9500 ?
C42 H44 0.9500 ?
C43 C48 1.395(7) ?
C43 C44 1.396(8) ?
C44 C45 1.389(7) ?
C44 H45 0.9500 ?
C45 C46 1.380(8) ?
C45 H46 0.9500 ?
C46 C47 1.376(9) ?
C46 H47 0.9500 ?
C47 C48 1.386(8) ?
C47 H48 0.9500 ?
C48 H49 0.9500 ?
C49 C54 1.398(7) ?
C49 C50 1.400(8) ?
C50 C51 1.375(8) ?
C50 H50 0.9500 ?
C51 C52 1.384(8) ?
C51 H51 0.9500 ?
C52 C53 1.378(8) ?
C52 H52 0.9500 ?
C53 C54 1.390(8) ?
C53 H53 0.9500 ?
C54 H54 0.9500 ?
P5 F4 1.466(14) ?
P5 F17 1.475(14) ?
P5 F12 1.495(17) ?
P5 F16 1.531(16) ?
P5 F8 1.552(19) ?
P5 F18 1.555(18) ?
P5 F10 1.585(15) ?
P5 F2 1.592(13) ?
P5 F7 1.601(19) ?
P5 F5 1.610(13) ?
P5 F6 1.617(14) ?
P5 F15 1.623(15) ?
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
N1 H1 F11 4_465 0.90(2) 2.34(4) 3.198(17) 159(6) n
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
N1 Ru1 S1 C1 1.0(2)
P1 Ru1 S1 C1 173.7(2)
P4 Ru1 S1 C1 -68.6(4)
P3 Ru1 S1 C1 -86.8(2)
P2 Ru1 S1 C1 90.2(2)
P4 Ru1 N1 C2 -169.9(4)
P3 Ru1 N1 C2 106.5(4)
P2 Ru1 N1 C2 -66.4(4)
S1 Ru1 N1 C2 20.4(4)
Ru1 S1 C1 C2 -22.2(5)
S1 C1 C2 N1 41.0(6)
Ru1 N1 C2 C1 -40.8(6)
P4 Ru1 P1 C5 -23.9(2)
P3 Ru1 P1 C5 60.1(2)
P2 Ru1 P1 C5 -127.5(2)
S1 Ru1 P1 C5 146.40(19)
P4 Ru1 P1 C11 -153.23(19)
P3 Ru1 P1 C11 -69.21(19)
P2 Ru1 P1 C11 103.22(19)
S1 Ru1 P1 C11 17.08(19)
P4 Ru1 P1 C3 93.51(18)
P3 Ru1 P1 C3 177.52(18)
P2 Ru1 P1 C3 -10.05(18)
S1 Ru1 P1 C3 -96.19(18)
C5 P1 C3 C4 169.2(4)
C11 P1 C3 C4 -89.1(4)
Ru1 P1 C3 C4 38.2(4)
P1 C3 C4 P2 -51.7(4)
C3 C4 P2 C23 168.0(4)
C3 C4 P2 C17 -88.2(4)
C3 C4 P2 Ru1 40.8(4)
N1 Ru1 P2 C4 161.9(2)
P1 Ru1 P2 C4 -13.36(19)
P4 Ru1 P2 C4 -103.16(19)
S1 Ru1 P2 C4 80.90(19)
N1 Ru1 P2 C23 47.2(3)
P1 Ru1 P2 C23 -128.0(2)
P4 Ru1 P2 C23 142.2(2)
S1 Ru1 P2 C23 -33.8(2)
N1 Ru1 P2 C17 -79.7(3)
P1 Ru1 P2 C17 105.1(2)
P4 Ru1 P2 C17 15.3(2)
S1 Ru1 P2 C17 -160.6(2)
C11 P1 C5 C10 -98.7(4)
C3 P1 C5 C10 3.0(5)
Ru1 P1 C5 C10 123.3(4)
C11 P1 C5 C6 79.1(4)
C3 P1 C5 C6 -179.2(4)
Ru1 P1 C5 C6 -58.9(4)
C10 C5 C6 C7 -1.0(7)
P1 C5 C6 C7 -178.9(4)
C5 C6 C7 C8 1.0(8)
C6 C7 C8 C9 -0.1(9)
C7 C8 C9 C10 -0.7(9)
C8 C9 C10 C5 0.7(8)
C6 C5 C10 C9 0.1(7)
P1 C5 C10 C9 178.0(4)
C5 P1 C11 C16 164.8(4)
C3 P1 C11 C16 61.4(5)
Ru1 P1 C11 C16 -56.0(5)
C5 P1 C11 C12 -13.1(5)
C3 P1 C11 C12 -116.4(5)
Ru1 P1 C11 C12 126.1(4)
C16 C11 C12 C13 0.0(9)
P1 C11 C12 C13 177.9(5)
C11 C12 C13 C14 -1.3(10)
C12 C13 C14 C15 0.3(10)
C13 C14 C15 C16 1.8(9)
C12 C11 C16 C15 2.1(8)
P1 C11 C16 C15 -175.8(4)
C14 C15 C16 C11 -3.1(9)
C4 P2 C17 C22 162.9(5)
C23 P2 C17 C22 -92.3(5)
Ru1 P2 C17 C22 43.5(6)
C4 P2 C17 C18 -16.6(6)
C23 P2 C17 C18 88.2(5)
Ru1 P2 C17 C18 -136.1(5)
C22 C17 C18 C19 -0.1(9)
P2 C17 C18 C19 179.5(5)
C17 C18 C19 C20 -0.2(11)
C18 C19 C20 C21 1.1(11)
C19 C20 C21 C22 -1.8(10)
C20 C21 C22 C17 1.5(10)
C18 C17 C22 C21 -0.6(9)
P2 C17 C22 C21 179.8(5)
C4 P2 C23 C24 -47.9(5)
C17 P2 C23 C24 -155.0(4)
Ru1 P2 C23 C24 69.2(5)
C4 P2 C23 C28 136.9(4)
C17 P2 C23 C28 29.8(5)
Ru1 P2 C23 C28 -106.0(4)
C28 C23 C24 C25 -0.2(8)
P2 C23 C24 C25 -175.5(4)
C23 C24 C25 C26 0.7(9)
C24 C25 C26 C27 -1.9(9)
C25 C26 C27 C28 2.8(9)
C26 C27 C28 C23 -2.4(9)
C24 C23 C28 C27 1.0(8)
P2 C23 C28 C27 176.4(4)
N1 Ru1 P3 C31 -152.5(2)
P1 Ru1 P3 C31 21.8(2)
P4 Ru1 P3 C31 112.0(2)
S1 Ru1 P3 C31 -71.4(2)
N1 Ru1 P3 C37 -31.4(2)
P1 Ru1 P3 C37 142.8(2)
P4 Ru1 P3 C37 -126.9(2)
S1 Ru1 P3 C37 49.7(2)
N1 Ru1 P3 C29 83.6(2)
P1 Ru1 P3 C29 -102.1(2)
P4 Ru1 P3 C29 -11.8(2)
S1 Ru1 P3 C29 164.7(2)
C31 P3 C29 C30 -95.6(4)
C37 P3 C29 C30 162.4(4)
Ru1 P3 C29 C30 38.3(4)
P3 C29 C30 P4 -49.2(5)
C29 C30 P4 C49 168.7(4)
C29 C30 P4 C43 -88.4(4)
C29 C30 P4 Ru1 37.7(4)
N1 Ru1 P4 C49 144.9(3)
P1 Ru1 P4 C49 -28.8(2)
P3 Ru1 P4 C49 -128.5(2)
P2 Ru1 P4 C49 55.1(2)
S1 Ru1 P4 C49 -146.7(4)
N1 Ru1 P4 C30 -97.4(2)
P1 Ru1 P4 C30 88.91(19)
P3 Ru1 P4 C30 -10.79(19)
P2 Ru1 P4 C30 172.79(19)
S1 Ru1 P4 C30 -29.0(4)
N1 Ru1 P4 C43 14.7(2)
P1 Ru1 P4 C43 -159.01(19)
P3 Ru1 P4 C43 101.30(19)
P2 Ru1 P4 C43 -75.12(19)
S1 Ru1 P4 C43 83.1(4)
C37 P3 C31 C32 86.9(5)
C29 P3 C31 C32 -18.9(5)
Ru1 P3 C31 C32 -143.6(4)
C37 P3 C31 C36 -87.8(5)
C29 P3 C31 C36 166.5(4)
Ru1 P3 C31 C36 41.8(5)
C36 C31 C32 C33 -1.0(9)
P3 C31 C32 C33 -175.6(5)
C31 C32 C33 C34 2.6(10)
C32 C33 C34 C35 -2.9(11)
C33 C34 C35 C36 1.5(10)
C34 C35 C36 C31 0.1(10)
C32 C31 C36 C35 -0.3(9)
P3 C31 C36 C35 174.4(5)
C31 P3 C37 C42 43.7(5)
C29 P3 C37 C42 152.1(5)
Ru1 P3 C37 C42 -90.1(5)
C31 P3 C37 C38 -139.2(5)
C29 P3 C37 C38 -30.8(6)
Ru1 P3 C37 C38 87.0(5)
C42 C37 C38 C39 -1.4(9)
P3 C37 C38 C39 -178.6(5)
C37 C38 C39 C40 1.0(10)
C38 C39 C40 C41 -0.8(10)
C39 C40 C41 C42 1.1(10)
C40 C41 C42 C37 -1.6(10)
C38 C37 C42 C41 1.7(9)
P3 C37 C42 C41 179.0(5)
C49 P4 C43 C48 -2.9(5)
C30 P4 C43 C48 -106.6(5)
Ru1 P4 C43 C48 136.7(4)
C49 P4 C43 C44 174.3(4)
C30 P4 C43 C44 70.5(5)
Ru1 P4 C43 C44 -46.1(5)
C48 C43 C44 C45 -1.5(8)
P4 C43 C44 C45 -178.7(4)
C43 C44 C45 C46 0.7(9)
C44 C45 C46 C47 0.2(9)
C45 C46 C47 C48 -0.3(10)
C46 C47 C48 C43 -0.6(10)
C44 C43 C48 C47 1.4(9)
P4 C43 C48 C47 178.7(5)
C30 P4 C49 C54 -174.5(4)
C43 P4 C49 C54 84.0(4)
Ru1 P4 C49 C54 -54.0(5)
C30 P4 C49 C50 7.9(5)
C43 P4 C49 C50 -93.6(5)
Ru1 P4 C49 C50 128.4(4)
C54 C49 C50 C51 2.8(7)
P4 C49 C50 C51 -179.6(4)
C49 C50 C51 C52 -0.4(8)
C50 C51 C52 C53 -2.2(8)
C51 C52 C53 C54 2.4(8)
C52 C53 C54 C49 0.0(8)
C50 C49 C54 C53 -2.6(7)
P4 C49 C54 C53 179.7(4)
