#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:35:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179337 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323446.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_4323446
loop_
_publ_author_name
'Wolfdieter A. Schenk'
'Jürgen Frisch'
'Michael Dürr'
'Nicolai Burzlaff'
'Dietmar Stalke'
'Roland Fleischer'
'Waldemar Adam'
'Frank Prechtl'
'Alexander K. Smerz'
_publ_contact_author
;
Prof. Dr. Wolfdieter A. Schenk
Institut für Anorganische Chemie
Universität Würzburg
Am Hubland
D-97074 Würzburg
Germany
;
_publ_contact_author_email       wolfdieter@wacd48.chemie.uni-wuerzburg.de
_publ_contact_author_fax         '049 931 8884605'
_publ_contact_author_phone       '049 931 8885259'
_publ_section_title
;
 Oxidation of Thioether Ligands in Pseudotetrahedral
 Cyclopentadienylruthenium Complexes: Toward a New Stereoselective
 Synthesis of Chiral Sulfoxides1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2372
_journal_page_last               2378
_journal_paper_doi               10.1021/ic961280f
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C40 H41 F6 O P3 Ru S'
_chemical_formula_weight         877.77
_chemical_name_systematic
;
[2(S),3(S)-Bis(diphenylphosphino)butane-(eta-5-cyclopentadienyl)-(methyl-ph=
enyl-sulfoxide)-ruthenium]hexafluorophosphate
;
_chemical_temperature_decomposition 397
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1664(13)
_cell_length_b                   15.792(2)
_cell_length_c                   17.641(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      11
_cell_volume                     3946.6(8)
_computing_cell_refinement       'SDP (ENRAF-NONIUS)'
_computing_data_collection       'ENRAF-NONIUS CAD4'
_computing_data_reduction        'SDP (ENRAF-NONIUS)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'ENRAF-NONIUS CAD4'
_diffrn_measurement_method       Omega-theta-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6301
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        -6.9
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.8233
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       'clear prism'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.390
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6299
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         -0.024
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1016P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1449
_refine_ls_wR_factor_obs         0.1281
_reflns_number_observed          5051
_reflns_number_total             6301
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961280f_2.cif
_cod_data_source_block           md2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3946.5(7)
_cod_database_code               4323446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru 0.21961(3) 0.83180(3) 0.17183(2) 0.03651(11) Uani 1 d . .
C11 C 0.2800(5) 1.0430(3) 0.1467(3) 0.0451(11) Uani 1 d . .
C12 C 0.3674(5) 1.0808(4) 0.1334(4) 0.0555(15) Uani 1 d . .
H12 H 0.4185(5) 1.0678(4) 0.1643(4) 0.067 Uiso 1 calc R .
C13 C 0.3779(7) 1.1371(5) 0.0747(5) 0.074(2) Uani 1 d . .
H13 H 0.4369(7) 1.1609(5) 0.0655(5) 0.089 Uiso 1 calc R .
C14 C 0.3035(8) 1.1590(5) 0.0294(4) 0.082(3) Uani 1 d . .
H14 H 0.3118(8) 1.1979(5) -0.0096(4) 0.099 Uiso 1 calc R .
C15 C 0.2151(9) 1.1227(5) 0.0419(4) 0.077(2) Uani 1 d . .
H15 H 0.1640(9) 1.1373(5) 0.0115(4) 0.092 Uiso 1 calc R .
C16 C 0.2043(6) 1.0647(5) 0.1001(4) 0.060(2) Uani 1 d . .
H16 H 0.1456(6) 1.0398(5) 0.1083(4) 0.072 Uiso 1 calc R .
C21 C 0.1825(4) 1.0257(3) 0.2870(3) 0.0407(11) Uani 1 d . .
C22 C 0.1504(5) 0.9879(4) 0.3531(3) 0.0474(12) Uani 1 d . .
H22 H 0.1620(5) 0.9307(4) 0.3614(3) 0.057 Uiso 1 calc R .
C23 C 0.1017(5) 1.0336(4) 0.4064(4) 0.0555(15) Uani 1 d . .
H23 H 0.0786(5) 1.0067(4) 0.4495(4) 0.067 Uiso 1 calc R .
C24 C 0.0867(6) 1.1197(5) 0.3967(4) 0.061(2) Uani 1 d . .
H24 H 0.0553(6) 1.1511(5) 0.4335(4) 0.073 Uiso 1 calc R .
C25 C 0.1185(5) 1.1569(4) 0.3328(4) 0.0566(15) Uani 1 d . .
H25 H 0.1082(5) 1.2146(4) 0.3259(4) 0.068 Uiso 1 calc R .
C26 C 0.1664(4) 1.1118(4) 0.2766(4) 0.0486(12) Uani 1 d . .
H26 H 0.1872(4) 1.1389(4) 0.2329(4) 0.058 Uiso 1 calc R .
C31 C 0.3672(4) 0.6876(3) 0.2585(4) 0.0479(13) Uani 1 d . .
C32 C 0.3619(4) 0.6627(4) 0.3342(4) 0.0557(14) Uani 1 d . .
H32 H 0.3612(4) 0.7032(4) 0.3725(4) 0.067 Uiso 1 calc R .
C33 C 0.3576(6) 0.5777(5) 0.3521(5) 0.069(2) Uani 1 d . .
H33 H 0.3551(6) 0.5614(5) 0.4027(5) 0.083 Uiso 1 calc R .
C34 C 0.3569(6) 0.5173(5) 0.2969(6) 0.079(3) Uani 1 d . .
H34 H 0.3527(6) 0.4604(5) 0.3101(6) 0.094 Uiso 1 calc R .
C35 C 0.3626(6) 0.5410(4) 0.2199(6) 0.066(2) Uani 1 d . .
H35 H 0.3622(6) 0.5002(4) 0.1819(6) 0.080 Uiso 1 calc R .
C36 C 0.3687(5) 0.6259(4) 0.2020(4) 0.0559(15) Uani 1 d . .
H36 H 0.3740(5) 0.6422(4) 0.1515(4) 0.067 Uiso 1 calc R .
C41 C 0.4664(4) 0.8050(3) 0.1671(4) 0.0454(12) Uani 1 d . .
C42 C 0.5470(5) 0.7581(4) 0.1854(5) 0.063(2) Uani 1 d . .
H42 H 0.5448(5) 0.7189(4) 0.2247(5) 0.076 Uiso 1 calc R .
C43 C 0.6302(5) 0.7700(5) 0.1452(6) 0.079(3) Uani 1 d . .
H43 H 0.6829(5) 0.7375(5) 0.1571(6) 0.095 Uiso 1 calc R .
C44 C 0.6356(5) 0.8287(5) 0.0885(4) 0.068(2) Uani 1 d . .
H44 H 0.6917(5) 0.8366(5) 0.0620(4) 0.082 Uiso 1 calc R .
C45 C 0.5574(5) 0.8755(5) 0.0712(4) 0.061(2) Uani 1 d . .
H45 H 0.5608(5) 0.9157(5) 0.0327(4) 0.073 Uiso 1 calc R .
C46 C 0.4740(5) 0.8648(4) 0.1094(3) 0.0494(13) Uani 1 d . .
H46 H 0.4219(5) 0.8977(4) 0.0967(3) 0.059 Uiso 1 calc R .
C51 C 0.2630(5) 0.7770(5) 0.0608(4) 0.058(2) Uani 1 d . .
H51 H 0.3236(5) 0.7566(5) 0.0521(4) 0.070 Uiso 1 calc R .
C52 C 0.1864(5) 0.7301(4) 0.0891(4) 0.056(2) Uani 1 d . .
H52 H 0.1877(5) 0.6734(4) 0.1032(4) 0.068 Uiso 1 calc R .
C53 C 0.1071(5) 0.7841(5) 0.0922(4) 0.059(2) Uani 1 d . .
H53 H 0.0468(5) 0.7687(5) 0.1080(4) 0.070 Uiso 1 calc R .
C54 C 0.1348(5) 0.8651(5) 0.0675(4) 0.057(2) Uani 1 d . .
H54 H 0.0966(5) 0.9129(5) 0.0644(4) 0.068 Uiso 1 calc R .
C55 C 0.2317(6) 0.8604(5) 0.0482(3) 0.058(2) Uani 1 d . .
H55 H 0.2685(6) 0.9049(5) 0.0302(3) 0.069 Uiso 1 calc R .
C61 C 0.3720(4) 0.9584(3) 0.2749(3) 0.0414(11) Uani 1 d . .
H61 H 0.4227(4) 0.9676(3) 0.2379(3) 0.050 Uiso 1 calc R .
C62 C 0.3855(4) 0.8682(4) 0.3063(3) 0.0413(11) Uani 1 d . .
H62 H 0.3371(4) 0.8585(4) 0.3450(3) 0.050 Uiso 1 calc R .
C63 C 0.3837(5) 1.0264(4) 0.3362(4) 0.0557(15) Uani 1 d . .
H63A H 0.3747(5) 1.0814(4) 0.3142(4) 0.084 Uiso 1 calc R .
H63B H 0.4459(5) 1.0229(4) 0.3575(4) 0.084 Uiso 1 calc R .
H63C H 0.3377(5) 1.0176(4) 0.3754(4) 0.084 Uiso 1 calc R .
C64 C 0.4820(5) 0.8566(5) 0.3437(4) 0.060(2) Uani 1 d . .
H64A H 0.4875(5) 0.7997(5) 0.3625(4) 0.091 Uiso 1 calc R .
H64B H 0.4882(5) 0.8957(5) 0.3851(4) 0.091 Uiso 1 calc R .
H64C H 0.5308(5) 0.8670(5) 0.3072(4) 0.091 Uiso 1 calc R .
C71 C 0.0277(4) 0.8215(4) 0.2940(4) 0.0547(15) Uani 1 d . .
C72 C -0.0148(6) 0.7944(6) 0.3611(5) 0.079(3) Uani 1 d . .
H72 H 0.0147(6) 0.7562(6) 0.3935(5) 0.095 Uiso 1 calc R .
C73 C -0.1053(7) 0.8282(9) 0.3775(7) 0.120(5) Uani 1 d . .
H73 H -0.1360(7) 0.8117(9) 0.4216(7) 0.144 Uiso 1 calc R .
C74 C -0.1471(6) 0.8830(8) 0.3310(8) 0.112(4) Uani 1 d . .
H74 H -0.2062(6) 0.9046(8) 0.3432(8) 0.135 Uiso 1 calc R .
C75 C -0.1034(6) 0.9081(6) 0.2649(6) 0.085(3) Uani 1 d . .
H75 H -0.1335(6) 0.9462(6) 0.2328(6) 0.102 Uiso 1 calc R .
C76 C -0.0166(5) 0.8776(5) 0.2461(4) 0.059(2) Uani 1 d . .
H76 H 0.0124(5) 0.8946(5) 0.2013(4) 0.071 Uiso 1 calc R .
C77 C 0.1166(5) 0.6706(4) 0.2641(4) 0.0576(15) Uani 1 d . .
H77A H 0.1735(5) 0.6395(4) 0.2541(4) 0.086 Uiso 1 calc R .
H77B H 0.0740(5) 0.6644(4) 0.2222(4) 0.086 Uiso 1 calc R .
H77C H 0.0875(5) 0.6492(4) 0.3093(4) 0.086 Uiso 1 calc R .
O1 O 0.1923(3) 0.7844(3) 0.3512(2) 0.0496(9) Uani 1 d . .
P3 P -0.1195(5) 0.9826(6) 0.0287(4) 0.072(2) Uani 0.53(2) d PD 1
F1 F -0.2047(10) 0.9507(13) -0.0194(9) 0.138(8) Uani 0.53(2) d PD 1
F2 F -0.0998(11) 0.8917(9) 0.0581(13) 0.140(8) Uani 0.53(2) d PD 1
F3 F -0.1384(12) 1.0752(8) 0.0043(13) 0.189(15) Uani 0.53(2) d PD 1
F4 F -0.0509(10) 0.9651(16) -0.0377(6) 0.158(10) Uani 0.53(2) d PD 1
F5 F -0.1838(10) 0.9967(18) 0.0982(7) 0.196(16) Uani 0.53(2) d PD 1
F6 F -0.0369(8) 1.0085(11) 0.0828(10) 0.126(7) Uani 0.53(2) d PD 1
P4 P -0.1188(8) 1.0022(10) 0.0222(7) 0.117(5) Uani 0.47(2) d PD 2
F11 F -0.2189(14) 0.9745(19) 0.0336(25) 0.298(28) Uani 0.47(2) d PD 2
F12 F -0.0898(27) 0.9615(28) 0.0952(12) 0.383(39) Uani 0.47(2) d PD 2
F13 F -0.1448(16) 1.0427(24) -0.0519(12) 0.245(19) Uani 0.47(2) d PD 2
F14 F -0.0934(25) 0.9213(18) -0.0178(28) 0.306(27) Uani 0.47(2) d PD 2
F15 F -0.1412(24) 1.0816(21) 0.0653(25) 0.329(30) Uani 0.47(2) d PD 2
F16 F -0.0170(11) 1.0269(16) 0.0136(18) 0.204(15) Uani 0.47(2) d PD 2
P1 P 0.25822(9) 0.96443(8) 0.22121(7) 0.0367(3) Uani 1 d . .
P2 P 0.36123(10) 0.79631(8) 0.22616(8) 0.0381(3) Uani 1 d . .
S1 S 0.14469(10) 0.78085(8) 0.27667(8) 0.0410(3) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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'
Ru Ru -1.4200 0.8360 '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
C52 Ru1 C51 36.8(3) . . ?
C52 Ru1 C55 61.4(3) . . ?
C51 Ru1 C55 36.8(3) . . ?
C52 Ru1 C53 36.8(3) . . ?
C51 Ru1 C53 61.2(3) . . ?
C55 Ru1 C53 60.9(3) . . ?
C52 Ru1 C54 61.4(3) . . ?
C51 Ru1 C54 61.4(3) . . ?
C55 Ru1 C54 36.7(3) . . ?
C53 Ru1 C54 36.4(3) . . ?
C52 Ru1 S1 100.3(2) . . ?
C51 Ru1 S1 134.8(2) . . ?
C55 Ru1 S1 154.1(2) . . ?
C53 Ru1 S1 93.3(2) . . ?
C54 Ru1 S1 119.7(2) . . ?
C52 Ru1 P2 106.5(2) . . ?
C51 Ru1 P2 91.8(2) . . ?
C55 Ru1 P2 113.0(2) . . ?
C53 Ru1 P2 142.9(2) . . ?
C54 Ru1 P2 149.6(2) . . ?
S1 Ru1 P2 88.97(5) . . ?
C52 Ru1 P1 160.8(2) . . ?
C51 Ru1 P1 127.7(2) . . ?
C55 Ru1 P1 99.5(2) . . ?
C53 Ru1 P1 134.3(2) . . ?
C54 Ru1 P1 102.7(2) . . ?
S1 Ru1 P1 97.07(5) . . ?
P2 Ru1 P1 81.85(5) . . ?
C16 C11 C12 118.6(6) . . ?
C16 C11 P1 117.4(5) . . ?
C12 C11 P1 124.0(5) . . ?
C13 C12 C11 120.1(7) . . ?
C14 C13 C12 121.3(9) . . ?
C13 C14 C15 119.8(7) . . ?
C16 C15 C14 119.2(9) . . ?
C15 C16 C11 121.0(8) . . ?
C22 C21 C26 118.6(5) . . ?
C22 C21 P1 119.4(4) . . ?
C26 C21 P1 121.5(5) . . ?
C23 C22 C21 121.0(6) . . ?
C22 C23 C24 120.5(6) . . ?
C25 C24 C23 118.7(6) . . ?
C24 C25 C26 122.2(6) . . ?
C21 C26 C25 119.0(6) . . ?
C36 C31 C32 119.2(6) . . ?
C36 C31 P2 116.0(5) . . ?
C32 C31 P2 124.5(5) . . ?
C33 C32 C31 119.7(7) . . ?
C34 C33 C32 121.3(8) . . ?
C33 C34 C35 120.0(7) . . ?
C36 C35 C34 118.8(8) . . ?
C35 C36 C31 121.0(7) . . ?
C46 C41 C42 117.7(6) . . ?
C46 C41 P2 122.1(5) . . ?
C42 C41 P2 119.7(5) . . ?
C43 C42 C41 120.3(7) . . ?
C44 C43 C42 120.9(7) . . ?
C45 C44 C43 119.0(6) . . ?
C44 C45 C46 121.5(7) . . ?
C45 C46 C41 120.7(7) . . ?
C52 C51 C55 107.9(6) . . ?
C52 C51 Ru1 71.4(4) . . ?
C55 C51 Ru1 71.9(4) . . ?
C51 C52 C53 108.0(6) . . ?
C51 C52 Ru1 71.8(4) . . ?
C53 C52 Ru1 72.9(3) . . ?
C54 C53 C52 108.3(6) . . ?
C54 C53 Ru1 72.0(4) . . ?
C52 C53 Ru1 70.3(3) . . ?
C53 C54 C55 107.3(7) . . ?
C53 C54 Ru1 71.6(4) . . ?
C55 C54 Ru1 70.6(4) . . ?
C51 C55 C54 108.4(7) . . ?
C51 C55 Ru1 71.3(4) . . ?
C54 C55 Ru1 72.6(4) . . ?
C63 C61 C62 112.4(5) . . ?
C63 C61 P1 114.4(4) . . ?
C62 C61 P1 109.6(3) . . ?
C64 C62 C61 112.2(5) . . ?
C64 C62 P2 115.1(5) . . ?
C61 C62 P2 105.7(4) . . ?
C76 C71 C72 121.4(6) . . ?
C76 C71 S1 122.9(5) . . ?
C72 C71 S1 115.6(6) . . ?
C71 C72 C73 116.6(8) . . ?
C74 C73 C72 121.4(9) . . ?
C73 C74 C75 120.5(8) . . ?
C76 C75 C74 120.7(9) . . ?
C75 C76 C71 119.3(7) . . ?
F5 P3 F3 89.0(10) . . ?
F5 P3 F4 176.3(8) . . ?
F3 P3 F4 93.8(8) . . ?
F5 P3 F2 88.5(10) . . ?
F3 P3 F2 176.5(8) . . ?
F4 P3 F2 88.6(8) . . ?
F5 P3 F1 91.2(9) . . ?
F3 P3 F1 91.2(10) . . ?
F4 P3 F1 91.0(8) . . ?
F2 P3 F1 91.3(11) . . ?
F5 P3 F6 85.4(8) . . ?
F3 P3 F6 93.0(8) . . ?
F4 P3 F6 92.2(7) . . ?
F2 P3 F6 84.4(9) . . ?
F1 P3 F6 174.6(10) . . ?
F11 P4 F12 91.0(19) . . ?
F11 P4 F15 88.6(15) . . ?
F12 P4 F15 88.8(14) . . ?
F11 P4 F16 177.2(14) . . ?
F12 P4 F16 86.3(14) . . ?
F15 P4 F16 92.1(11) . . ?
F11 P4 F13 90.5(15) . . ?
F12 P4 F13 178.3(13) . . ?
F15 P4 F13 91.9(11) . . ?
F16 P4 F13 92.1(10) . . ?
F11 P4 F14 92.3(16) . . ?
F12 P4 F14 88.4(16) . . ?
F15 P4 F14 177.1(13) . . ?
F16 P4 F14 86.8(13) . . ?
F13 P4 F14 90.7(14) . . ?
C11 P1 C21 101.1(3) . . ?
C11 P1 C61 104.6(3) . . ?
C21 P1 C61 102.0(2) . . ?
C11 P1 Ru1 112.3(2) . . ?
C21 P1 Ru1 124.5(2) . . ?
C61 P1 Ru1 110.2(2) . . ?
C31 P2 C41 102.3(3) . . ?
C31 P2 C62 109.4(3) . . ?
C41 P2 C62 103.8(3) . . ?
C31 P2 Ru1 113.8(2) . . ?
C41 P2 Ru1 117.2(2) . . ?
C62 P2 Ru1 109.5(2) . . ?
O1 S1 C77 104.3(3) . . ?
O1 S1 C71 104.7(3) . . ?
C77 S1 C71 99.3(3) . . ?
O1 S1 Ru1 119.7(2) . . ?
C77 S1 Ru1 110.1(3) . . ?
C71 S1 Ru1 116.1(2) . . ?
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
Ru1 C52 2.221(6) . ?
Ru1 C51 2.227(6) . ?
Ru1 C55 2.234(6) . ?
Ru1 C53 2.254(6) . ?
Ru1 C54 2.260(7) . ?
Ru1 S1 2.2791(14) . ?
Ru1 P2 2.2930(15) . ?
Ru1 P1 2.3334(14) . ?
C11 C16 1.393(10) . ?
C11 C12 1.394(10) . ?
C11 P1 1.833(5) . ?
C12 C13 1.374(10) . ?
C13 C14 1.367(14) . ?
C14 C15 1.40(2) . ?
C15 C16 1.385(10) . ?
C21 C22 1.386(8) . ?
C21 C26 1.390(8) . ?
C21 P1 1.853(5) . ?
C22 C23 1.372(9) . ?
C23 C24 1.386(9) . ?
C24 C25 1.349(10) . ?
C25 C26 1.396(8) . ?
C31 C36 1.394(9) . ?
C31 C32 1.395(10) . ?
C31 P2 1.811(6) . ?
C32 C33 1.379(10) . ?
C33 C34 1.363(13) . ?
C34 C35 1.412(13) . ?
C35 C36 1.380(9) . ?
C41 C46 1.391(9) . ?
C41 C42 1.398(9) . ?
C41 P2 1.824(6) . ?
C42 C43 1.388(11) . ?
C43 C44 1.367(13) . ?
C44 C45 1.367(12) . ?
C45 C46 1.371(9) . ?
C51 C52 1.406(10) . ?
C51 C55 1.407(11) . ?
C52 C53 1.412(10) . ?
C53 C54 1.409(10) . ?
C54 C55 1.417(11) . ?
C61 C63 1.534(8) . ?
C61 C62 1.540(8) . ?
C61 P1 1.872(6) . ?
C62 C64 1.528(8) . ?
C62 P2 1.845(6) . ?
C71 C76 1.377(10) . ?
C71 C72 1.395(10) . ?
C71 S1 1.803(6) . ?
C72 C73 1.417(12) . ?
C73 C74 1.33(2) . ?
C74 C75 1.378(15) . ?
C75 C76 1.361(10) . ?
C77 S1 1.799(6) . ?
O1 S1 1.479(4) . ?
P3 F5 1.544(8) . ?
P3 F3 1.547(9) . ?
P3 F4 1.547(8) . ?
P3 F2 1.552(9) . ?
P3 F1 1.559(8) . ?
P3 F6 1.565(9) . ?
P4 F11 1.498(12) . ?
P4 F12 1.498(12) . ?
P4 F15 1.500(13) . ?
P4 F16 1.501(12) . ?
P4 F13 1.501(12) . ?
P4 F14 1.503(13) . ?
