#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:35:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179337 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323448.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_4323448
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            'C37 H43 F6 P3 Ru S'
_chemical_formula_weight         827.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 106.04(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.539(5)
_cell_length_b                   16.216(9)
_cell_length_c                   11.011(8)
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      1.92
_cell_volume                     1808.5(19)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL-Plus'
_computing_publication_material  'Siemens SHELXTL-Plus'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       Stoe-Huber-Siemens-CCD
_diffrn_measurement_method       Phi-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5950
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   semiempirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       blocks
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         .501
_refine_diff_density_min         -.610
_refine_diff_density_rms         .073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.0068(5)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.101
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.113
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_obs          0.0376
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²+4.3381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0992
_refine_ls_wR_factor_obs         0.0983
_reflns_number_observed          5929
_reflns_number_total             5950
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961280f_4.cif
_cod_data_source_block           duerr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+4.3381P] 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^)+(0.0421P)^2^+4.3381P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 1.38357(3) -0.36565(4) -0.59565(3) 0.02298(12) Uani 1 d . .
P1 P 1.25369(14) -0.27141(8) -0.52825(12) 0.0209(3) Uani 1 d . .
P2 P 1.23585(15) -0.45960(9) -0.55685(13) 0.0230(3) Uani 1 d . .
C1 C 1.0813(5) -0.4057(3) -0.5499(5) 0.0239(10) Uani 1 d . .
H1 H 1.0321 -0.3902 -0.6383 0.029 Uiso 1 calc R .
C2 C 1.1222(5) -0.3250(3) -0.4749(5) 0.0228(10) Uani 1 d . .
H2 H 1.1676 -0.3438 -0.3871 0.027 Uiso 1 calc R .
C3 C 1.0042(6) -0.2733(4) -0.4603(6) 0.0355(14) Uani 1 d . .
H3A H 0.9579 -0.3037 -0.4084 0.053 Uiso 1 calc R .
H3B H 0.9434 -0.2628 -0.5438 0.053 Uiso 1 calc R .
H3C H 1.0365 -0.2208 -0.4193 0.053 Uiso 1 calc R .
C4 C 0.9885(6) -0.4588(4) -0.4964(6) 0.0328(13) Uani 1 d . .
H4A H 0.9028 -0.4312 -0.5113 0.049 Uiso 1 calc R .
H4B H 1.0272 -0.4665 -0.4054 0.049 Uiso 1 calc R .
H4C H 0.9762 -0.5127 -0.5384 0.049 Uiso 1 calc R .
C11 C 1.1790(6) -0.5426(4) -0.6718(5) 0.0249(12) Uani 1 d . .
C12 C 1.0519(7) -0.5464(4) -0.7560(5) 0.0340(14) Uani 1 d . .
H12 H 0.9905 -0.5037 -0.7546 0.041 Uiso 1 calc R .
C13 C 1.0143(8) -0.6098(5) -0.8398(6) 0.0421(17) Uani 1 d . .
H13 H 0.9276 -0.6110 -0.8957 0.051 Uiso 1 calc R .
C14 C 1.1039(7) -0.6733(4) -0.8434(6) 0.0364(15) Uani 1 d . .
H14 H 1.0770 -0.7175 -0.9013 0.044 Uiso 1 calc R .
C15 C 1.2301(8) -0.6719(4) -0.7640(6) 0.0363(15) Uani 1 d . .
H15 H 1.2911 -0.7143 -0.7680 0.044 Uiso 1 calc R .
C16 C 1.2676(7) -0.6069(4) -0.6768(6) 0.0345(15) Uani 1 d . .
H16 H 1.3540 -0.6063 -0.6204 0.041 Uiso 1 calc R .
C21 C 1.2871(6) -0.5172(4) -0.4062(5) 0.0273(13) Uani 1 d . .
C22 C 1.2427(7) -0.5971(4) -0.3953(6) 0.0300(13) Uani 1 d . .
H22 H 1.1859 -0.6238 -0.4666 0.036 Uiso 1 calc R .
C23 C 1.2819(6) -0.6379(4) -0.2789(6) 0.0320(14) Uani 1 d . .
H23 H 1.2515 -0.6924 -0.2720 0.038 Uiso 1 calc R .
C24 C 1.3633(7) -0.6007(5) -0.1751(7) 0.049(2) Uani 1 d . .
H24 H 1.3895 -0.6293 -0.0968 0.059 Uiso 1 calc R .
C25 C 1.4082(7) -0.5199(5) -0.1843(7) 0.054(2) Uani 1 d . .
H25 H 1.4633 -0.4930 -0.1122 0.064 Uiso 1 calc R .
C26 C 1.3705(6) -0.4799(4) -0.3011(6) 0.0374(15) Uani 1 d . .
H26 H 1.4028 -0.4259 -0.3086 0.045 Uiso 1 calc R .
C31 C 1.3195(6) -0.2069(3) -0.3878(5) 0.0228(12) Uani 1 d . .
C32 C 1.4159(5) -0.2364(4) -0.2828(6) 0.0318(14) Uani 1 d . .
H32 H 1.4574 -0.2878 -0.2877 0.038 Uiso 1 calc R .
C33 C 1.4515(7) -0.1917(4) -0.1717(6) 0.0415(16) Uani 1 d . .
H33 H 1.5188 -0.2122 -0.1020 0.050 Uiso 1 calc R .
C34 C 1.3911(7) -0.1175(4) -0.1602(6) 0.0376(15) Uani 1 d . .
H34 H 1.4156 -0.0878 -0.0828 0.045 Uiso 1 calc R .
C35 C 1.2949(7) -0.0871(4) -0.2622(6) 0.0338(15) Uani 1 d . .
H35 H 1.2531 -0.0361 -0.2548 0.041 Uiso 1 calc R .
C36 C 1.2587(6) -0.1300(4) -0.3750(6) 0.0312(14) Uani 1 d . .
H36 H 1.1928 -0.1081 -0.4447 0.037 Uiso 1 calc R .
C41 C 1.1773(7) -0.1931(4) -0.6465(5) 0.0289(14) Uani 1 d . .
C42 C 1.2594(8) -0.1290(5) -0.6640(7) 0.0437(18) Uani 1 d . .
H42 H 1.3484 -0.1263 -0.6135 0.052 Uiso 1 calc R .
C43 C 1.2112(10) -0.0701(5) -0.7538(7) 0.053(2) Uani 1 d . .
H43 H 1.2666 -0.0260 -0.7642 0.064 Uiso 1 calc R .
C44 C 1.0819(9) -0.0741(5) -0.8302(7) 0.051(2) Uani 1 d . .
H44 H 1.0490 -0.0320 -0.8906 0.061 Uiso 1 calc R .
C45 C 1.0032(7) -0.1370(6) -0.8193(7) 0.0471(19) Uani 1 d . .
H45 H 0.9160 -0.1401 -0.8738 0.057 Uiso 1 calc R .
C46 C 1.0490(6) -0.1982(4) -0.7278(5) 0.0286(13) Uani 1 d . .
H46 H 0.9933 -0.2430 -0.7209 0.034 Uiso 1 calc R .
C51 C 1.5624(8) -0.4418(6) -0.5237(12) 0.072(3) Uani 1 d . .
H51 H 1.5563 -0.4974 -0.4991 0.086 Uiso 1 calc R .
C52 C 1.5620(8) -0.4153(7) -0.6420(10) 0.067(3) Uani 1 d . .
H52 H 1.5549 -0.4498 -0.7133 0.081 Uiso 1 calc R .
C53 C 1.5732(8) -0.3323(8) -0.6412(8) 0.074(4) Uani 1 d . .
H53 H 1.5762 -0.2996 -0.7119 0.089 Uiso 1 calc R .
C54 C 1.5794(7) -0.3021(5) -0.5237(10) 0.057(2) Uani 1 d . .
H54 H 1.5864 -0.2457 -0.4992 0.069 Uiso 1 calc R .
C55 C 1.5734(4) -0.3714(7) -0.4441(5) 0.0467(15) Uani 1 d . .
H55 H 1.5761 -0.3705 -0.3571 0.056 Uiso 1 calc R .
S1_a S 1.2424(4) -0.3724(2) -0.8055(3) 0.0321(9) Uani 0.67 d PDU 1
C70_a C 1.3117(8) -0.4539(5) -0.8868(7) 0.0306(17) Uani 0.67 d PDU 1
H70A_a H 1.3236 -0.5047 -0.8367 0.046 Uiso 0.67 calc PR 1
H70B_a H 1.3971 -0.4357 -0.8962 0.046 Uiso 0.67 calc PR 1
H70C_a H 1.2509 -0.4643 -0.9704 0.046 Uiso 0.67 calc PR 1
C71_a C 1.2293(11) -0.2865(6) -0.9142(9) 0.050(2) Uani 0.67 d PDU 1
H71_a H 1.1634 -0.2462 -0.8991 0.060 Uiso 0.67 calc PR 1
C72_a C 1.1672(17) -0.3309(9) -1.0522(9) 0.072(4) Uani 0.67 d PDU 1
H72A_a H 1.0821 -0.3561 -1.0544 0.108 Uiso 0.67 calc PR 1
H72B_a H 1.2281 -0.3735 -1.0651 0.108 Uiso 0.67 calc PR 1
H72C_a H 1.1543 -0.2894 -1.1193 0.108 Uiso 0.67 calc PR 1
C73_a C 1.3549(11) -0.2462(8) -0.8908(12) 0.049(2) Uani 0.67 d PDU 1
H73A_a H 1.3786 -0.2220 -0.8059 0.074 Uiso 0.67 calc PR 1
H73B_a H 1.3497 -0.2025 -0.9535 0.074 Uiso 0.67 calc PR 1
H73C_a H 1.4221 -0.2865 -0.8969 0.074 Uiso 0.67 calc PR 1
S1'_b S 1.2402(7) -0.3365(5) -0.8112(6) 0.0288(14) Uani 0.33 d PDU 2
C70'_b C 1.231(2) -0.4246(9) -0.9183(15) 0.044(4) Uani 0.33 d PDU 2
H70D_b H 1.2147 -0.4752 -0.8763 0.066 Uiso 0.33 calc PR 2
H70E_b H 1.3142 -0.4296 -0.9407 0.066 Uiso 0.33 calc PR 2
H70F_b H 1.1584 -0.4158 -0.9951 0.066 Uiso 0.33 calc PR 2
C71'_b C 1.267(2) -0.2537(9) -0.9136(16) 0.056(4) Uani 0.33 d PDU 2
H71'_b H 1.2255 -0.2011 -0.8973 0.067 Uiso 0.33 calc PR 2
C72'_b C 1.184(3) -0.2959(14) -1.0514(14) 0.052(5) Uani 0.33 d PDU 2
H72D_b H 1.0901 -0.2981 -1.0563 0.079 Uiso 0.33 calc PR 2
H72E_b H 1.2171 -0.3519 -1.0574 0.079 Uiso 0.33 calc PR 2
H72F_b H 1.1970 -0.2624 -1.1212 0.079 Uiso 0.33 calc PR 2
C73'_b C 1.405(3) -0.2443(18) -0.894(3) 0.070(6) Uani 0.33 d PDU 2
H73D_b H 1.4442 -0.2195 -0.8112 0.106 Uiso 0.33 calc PR 2
H73E_b H 1.4211 -0.2084 -0.9602 0.106 Uiso 0.33 calc PR 2
H73F_b H 1.4452 -0.2984 -0.8984 0.106 Uiso 0.33 calc PR 2
P3 P 0.74305(11) -0.37172(13) -0.96330(11) 0.0298(3) Uani 1 d DU .
F1 F 0.6735(4) -0.3643(4) -1.1120(3) 0.0694(9) Uani 1 d DU .
F2_a F 0.7615(14) -0.4670(5) -0.9761(11) 0.082(3) Uani 0.70 d PDU 1
F3_a F 0.8835(9) -0.3557(10) -0.9829(13) 0.099(4) Uani 0.70 d PDU 1
F4_a F 0.7202(14) -0.2762(5) -0.9477(12) 0.091(5) Uani 0.70 d PDU 1
F5_a F 0.6038(9) -0.3921(10) -0.9425(10) 0.091(3) Uani 0.70 d PDU 1
F6 F 0.8106(4) -0.3781(3) -0.8138(3) 0.0625(11) Uani 1 d DU .
F2'_b F 0.720(3) -0.4653(11) -0.970(2) 0.122(12) Uani 0.30 d PDU 2
F3'_b F 0.880(2) -0.382(2) -0.987(3) 0.104(9) Uani 0.30 d PDU 2
F4'_b F 0.754(3) -0.2729(11) -0.955(2) 0.055(5) Uani 0.30 d PDU 2
F5'_b F 0.6046(18) -0.363(2) -0.934(2) 0.108(10) Uani 0.30 d PDU 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 .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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C51 Ru1 C55 37.5(4) . . ?
C51 Ru1 C52 36.0(4) . . ?
C55 Ru1 C52 61.1(3) . . ?
C51 Ru1 C54 61.3(3) . . ?
C55 Ru1 C54 37.5(3) . . ?
C52 Ru1 C54 59.7(3) . . ?
C51 Ru1 C53 59.6(4) . . ?
C55 Ru1 C53 60.6(3) . . ?
C52 Ru1 C53 35.0(3) . . ?
C54 Ru1 C53 35.4(4) . . ?
C51 Ru1 P2 96.7(3) . . ?
C55 Ru1 P2 110.3(2) . . ?
C52 Ru1 P2 117.4(3) . . ?
C54 Ru1 P2 147.2(3) . . ?
C53 Ru1 P2 152.4(3) . . ?
C51 Ru1 P1 141.1(3) . . ?
C55 Ru1 P1 106.1(2) . . ?
C52 Ru1 P1 157.7(3) . . ?
C54 Ru1 P1 98.7(2) . . ?
C53 Ru1 P1 123.6(3) . . ?
P2 Ru1 P1 83.50(5) . . ?
C51 Ru1 S1_a 124.4(3) . . ?
C55 Ru1 S1_a 156.59(16) . . ?
C52 Ru1 S1_a 95.8(3) . . ?
C54 Ru1 S1_a 129.1(3) . . ?
C53 Ru1 S1_a 98.6(2) . . ?
P2 Ru1 S1_a 82.89(11) . . ?
P1 Ru1 S1_a 94.32(10) . . ?
C51 Ru1 S1'_b 133.1(4) . . ?
C55 Ru1 S1'_b 155.4(2) . . ?
C52 Ru1 S1'_b 100.3(3) . . ?
C54 Ru1 S1'_b 120.5(3) . . ?
C53 Ru1 S1'_b 94.9(3) . . ?
P2 Ru1 S1'_b 92.25(18) . . ?
P1 Ru1 S1'_b 85.59(17) . . ?
C41 P1 C31 101.1(3) . . ?
C41 P1 C2 109.1(3) . . ?
C31 P1 C2 98.1(2) . . ?
C41 P1 Ru1 114.4(2) . . ?
C31 P1 Ru1 121.90(19) . . ?
C2 P1 Ru1 110.56(16) . . ?
C11 P2 C21 102.0(3) . . ?
C11 P2 C1 104.5(3) . . ?
C21 P2 C1 104.0(3) . . ?
C11 P2 Ru1 117.8(2) . . ?
C21 P2 Ru1 117.1(2) . . ?
C1 P2 Ru1 109.88(17) . . ?
C4 C1 C2 112.5(4) . . ?
C4 C1 P2 114.0(4) . . ?
C2 C1 P2 107.5(3) . . ?
C1 C2 C3 113.7(4) . . ?
C1 C2 P1 110.5(3) . . ?
C3 C2 P1 118.0(4) . . ?
C12 C11 C16 117.6(5) . . ?
C12 C11 P2 123.9(5) . . ?
C16 C11 P2 118.5(4) . . ?
C13 C12 C11 121.6(6) . . ?
C12 C13 C14 120.0(6) . . ?
C15 C14 C13 120.7(6) . . ?
C14 C15 C16 119.0(6) . . ?
C15 C16 C11 121.1(6) . . ?
C26 C21 C22 119.0(6) . . ?
C26 C21 P2 119.3(5) . . ?
C22 C21 P2 121.7(4) . . ?
C21 C22 C23 119.8(6) . . ?
C24 C23 C22 121.0(6) . . ?
C23 C24 C25 119.9(6) . . ?
C26 C25 C24 118.9(6) . . ?
C21 C26 C25 121.3(6) . . ?
C32 C31 C36 117.5(5) . . ?
C32 C31 P1 121.4(4) . . ?
C36 C31 P1 120.3(4) . . ?
C33 C32 C31 120.7(6) . . ?
C32 C33 C34 121.2(6) . . ?
C35 C34 C33 119.3(6) . . ?
C34 C35 C36 120.6(7) . . ?
C35 C36 C31 120.6(6) . . ?
C42 C41 C46 118.6(6) . . ?
C42 C41 P1 116.4(5) . . ?
C46 C41 P1 124.6(5) . . ?
C43 C42 C41 119.9(7) . . ?
C42 C43 C44 120.7(7) . . ?
C45 C44 C43 120.5(6) . . ?
C44 C45 C46 120.3(7) . . ?
C45 C46 C41 119.8(7) . . ?
C52 C51 C55 108.2(8) . . ?
C52 C51 Ru1 72.9(5) . . ?
C55 C51 Ru1 71.9(4) . . ?
C53 C52 C51 109.1(9) . . ?
C53 C52 Ru1 73.5(6) . . ?
C51 C52 Ru1 71.1(5) . . ?
C52 C53 C54 110.2(10) . . ?
C52 C53 Ru1 71.4(6) . . ?
C54 C53 Ru1 71.9(5) . . ?
C53 C54 C55 107.4(9) . . ?
C53 C54 Ru1 72.7(5) . . ?
C55 C54 Ru1 70.4(4) . . ?
C51 C55 C54 105.1(6) . . ?
C51 C55 Ru1 70.6(4) . . ?
C54 C55 Ru1 72.1(4) . . ?
C71_a S1_a C70_a 101.3(4) . . ?
C71_a S1_a Ru1 121.2(4) . . ?
C70_a S1_a Ru1 106.1(3) . . ?
C73_a C71_a C72_a 118.5(9) . . ?
C73_a C71_a S1_a 109.4(7) . . ?
C72_a C71_a S1_a 102.2(6) . . ?
C71'_b S1'_b C70'_b 99.5(7) . . ?
C71'_b S1'_b Ru1 124.9(7) . . ?
C70'_b S1'_b Ru1 112.2(7) . . ?
C73'_b C71'_b C72'_b 116.0(14) . . ?
C73'_b C71'_b S1'_b 108.5(11) . . ?
C72'_b C71'_b S1'_b 97.3(9) . . ?
F2'_b P3 F3'_b 91.9(14) . . ?
F2_a P3 F3_a 90.3(7) . . ?
F2_a P3 F5_a 87.2(6) . . ?
F3_a P3 F5_a 177.4(8) . . ?
F2_a P3 F4_a 177.8(7) . . ?
F3_a P3 F4_a 91.8(7) . . ?
F5_a P3 F4_a 90.8(7) . . ?
F2'_b P3 F5'_b 87.4(15) . . ?
F3'_b P3 F5'_b 177.8(13) . . ?
F2'_b P3 F1 90.1(9) . . ?
F3'_b P3 F1 91.3(10) . . ?
F2_a P3 F1 90.9(5) . . ?
F3_a P3 F1 91.7(5) . . ?
F5_a P3 F1 89.0(5) . . ?
F4_a P3 F1 89.8(5) . . ?
F5'_b P3 F1 90.8(9) . . ?
F2'_b P3 F6 90.4(9) . . ?
F3'_b P3 F6 89.7(10) . . ?
F2_a P3 F6 89.9(5) . . ?
F3_a P3 F6 89.1(5) . . ?
F5_a P3 F6 90.3(4) . . ?
F4_a P3 F6 89.4(5) . . ?
F5'_b P3 F6 88.2(9) . . ?
F1 P3 F6 178.9(3) . . ?
F2'_b P3 F4'_b 174.9(16) . . ?
F3'_b P3 F4'_b 93.3(14) . . ?
F5'_b P3 F4'_b 87.5(13) . . ?
F1 P3 F4'_b 89.3(9) . . ?
F6 P3 F4'_b 90.1(9) . . ?
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 C51 2.208(7) . ?
Ru1 C55 2.225(5) . ?
Ru1 C52 2.230(8) . ?
Ru1 C54 2.246(7) . ?
Ru1 C53 2.256(8) . ?
Ru1 P2 2.3011(18) . ?
Ru1 P1 2.3067(17) . ?
Ru1 S1_a 2.380(4) . ?
Ru1 S1'_b 2.481(6) . ?
P1 C41 1.837(6) . ?
P1 C31 1.838(5) . ?
P1 C2 1.863(5) . ?
P2 C11 1.832(6) . ?
P2 C21 1.850(6) . ?
P2 C1 1.869(5) . ?
C1 C4 1.538(8) . ?
C1 C2 1.543(6) . ?
C2 C3 1.545(8) . ?
C11 C12 1.404(9) . ?
C11 C16 1.410(9) . ?
C12 C13 1.366(9) . ?
C13 C14 1.404(10) . ?
C14 C15 1.375(10) . ?
C15 C16 1.408(9) . ?
C21 C26 1.384(8) . ?
C21 C22 1.395(9) . ?
C22 C23 1.399(9) . ?
C23 C24 1.366(10) . ?
C24 C25 1.405(11) . ?
C25 C26 1.397(9) . ?
C31 C32 1.396(8) . ?
C31 C36 1.427(9) . ?
C32 C33 1.381(8) . ?
C33 C34 1.383(10) . ?
C34 C35 1.380(10) . ?
C35 C36 1.383(9) . ?
C41 C42 1.400(11) . ?
C41 C46 1.403(9) . ?
C42 C43 1.368(10) . ?
C43 C44 1.391(12) . ?
C44 C45 1.340(12) . ?
C45 C46 1.401(9) . ?
C51 C52 1.370(15) . ?
C51 C55 1.424(14) . ?
C52 C53 1.351(12) . ?
C53 C54 1.368(14) . ?
C54 C55 1.437(13) . ?
S1_a C71_a 1.817(8) . ?
S1_a C70_a 1.855(7) . ?
C71_a C73_a 1.434(12) . ?
C71_a C72_a 1.645(11) . ?
S1'_b C71'_b 1.826(9) . ?
S1'_b C70'_b 1.837(9) . ?
C71'_b C73'_b 1.415(15) . ?
C71'_b C72'_b 1.674(14) . ?
P3 F2'_b 1.536(18) . ?
P3 F3'_b 1.540(17) . ?
P3 F2_a 1.568(8) . ?
P3 F3_a 1.575(8) . ?
P3 F5_a 1.582(8) . ?
P3 F4_a 1.584(8) . ?
P3 F5'_b 1.585(17) . ?
P3 F1 1.603(3) . ?
P3 F6 1.606(3) . ?
P3 F4'_b 1.607(17) . ?
