# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RuC9PF6
_database_code_depnum_ccdc_archive 'CCDC 1403774'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H29 O Ru, F6 P'
_chemical_formula_sum            'C20 H29 F6 O P Ru'
_chemical_formula_weight         531.47

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'
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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1   '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.389(3)
_cell_length_b                   10.393(3)
_cell_length_c                   11.050(3)
_cell_angle_alpha                84.703(4)
_cell_angle_beta                 67.159(4)
_cell_angle_gamma                82.242(4)
_cell_volume                     1088.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    3787
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.86
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            5053
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3740
_reflns_number_gt                3448
_reflns_threshold_expression     >2sigma

_computing_data_collection       'APEX2 '
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0195P)²+1.1657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3740
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ru1 Ru 0.78430(2) 0.737837(19) 0.065682(19) 0.01364(7) Uani 1 1 d . . .
O1 O 0.65473(17) 0.52010(16) 0.31043(17) 0.0171(4) Uani 1 1 d . . .
C1 C 0.8882(3) 0.8124(3) -0.1332(3) 0.0308(7) Uani 1 1 d . . .
H1 H 0.9203 0.9008 -0.1599 0.037 Uiso 1 1 calc R . .
C2 C 0.9701(3) 0.6981(3) -0.1117(3) 0.0270(6) Uani 1 1 d . . .
H2 H 1.0699 0.6920 -0.1195 0.032 Uiso 1 1 calc R . .
C3 C 0.8879(3) 0.5935(3) -0.0854(2) 0.0234(6) Uani 1 1 d . . .
H3 H 0.9191 0.5006 -0.0689 0.028 Uiso 1 1 calc R . .
C4 C 0.7565(3) 0.6410(3) -0.0895(3) 0.0257(6) Uani 1 1 d . . .
H4 H 0.6787 0.5879 -0.0775 0.031 Uiso 1 1 calc R . .
C5 C 0.7558(3) 0.7763(3) -0.1189(3) 0.0295(7) Uani 1 1 d . . .
H5 H 0.6780 0.8354 -0.1329 0.035 Uiso 1 1 calc R . .
C6 C 0.5834(3) 0.7384(2) 0.2378(2) 0.0156(5) Uani 1 1 d . . .
H6 H 0.4992 0.7108 0.2287 0.019 Uiso 1 1 calc R . .
C7 C 0.6173(3) 0.8685(2) 0.2012(2) 0.0179(5) Uani 1 1 d . . .
H7 H 0.5562 0.9315 0.1672 0.021 Uiso 1 1 calc R . .
C8 C 0.7493(3) 0.9019(2) 0.1912(2) 0.0188(6) Uani 1 1 d . . .
H8 H 0.7800 0.9879 0.1495 0.023 Uiso 1 1 calc R . .
C9 C 0.8473(3) 0.8066(2) 0.2163(2) 0.0187(6) Uani 1 1 d . . .
H9 H 0.9462 0.8260 0.1919 0.022 Uiso 1 1 calc R . .
C10 C 0.8132(3) 0.6774(2) 0.2531(2) 0.0159(5) Uani 1 1 d . . .
H10 H 0.8887 0.6068 0.2533 0.019 Uiso 1 1 calc R . .
C11 C 0.6788(3) 0.6443(2) 0.2698(2) 0.0148(5) Uani 1 1 d . . .
C12 C 0.5265(3) 0.4766(2) 0.3125(3) 0.0179(5) Uani 1 1 d . . .
H12A H 0.5260 0.4826 0.2228 0.021 Uiso 1 1 calc R . .
H12B H 0.4433 0.5313 0.3698 0.021 Uiso 1 1 calc R . .
C13 C 0.5236(3) 0.3371(2) 0.3652(2) 0.0168(5) Uani 1 1 d . . .
H13A H 0.5346 0.3315 0.4506 0.020 Uiso 1 1 calc R . .
H13B H 0.6038 0.2828 0.3035 0.020 Uiso 1 1 calc R . .
C14 C 0.3869(3) 0.2836(2) 0.3836(2) 0.0173(5) Uani 1 1 d . . .
H14A H 0.3068 0.3354 0.4481 0.021 Uiso 1 1 calc R . .
H14B H 0.3739 0.2920 0.2989 0.021 Uiso 1 1 calc R . .
C15 C 0.3882(3) 0.1409(2) 0.4318(3) 0.0173(5) Uani 1 1 d . . .
H15A H 0.4699 0.0905 0.3676 0.021 Uiso 1 1 calc R . .
H15B H 0.4013 0.1338 0.5163 0.021 Uiso 1 1 calc R . .
C16 C 0.2555(3) 0.0795(2) 0.4512(3) 0.0181(5) Uani 1 1 d . . .
H16A H 0.2406 0.0878 0.3675 0.022 Uiso 1 1 calc R . .
H16B H 0.1736 0.1275 0.5177 0.022 Uiso 1 1 calc R . .
C17 C 0.2641(3) -0.0638(2) 0.4959(3) 0.0187(6) Uani 1 1 d . . .
H17A H 0.3519 -0.1092 0.4341 0.022 Uiso 1 1 calc R . .
H17B H 0.2700 -0.0704 0.5835 0.022 Uiso 1 1 calc R . .
C18 C 0.1410(3) -0.1338(2) 0.5040(3) 0.0172(5) Uani 1 1 d . . .
H18A H 0.0544 -0.0961 0.5737 0.021 Uiso 1 1 calc R . .
H18B H 0.1278 -0.1195 0.4195 0.021 Uiso 1 1 calc R . .
C19 C 0.1633(3) -0.2792(2) 0.5334(3) 0.0205(6) Uani 1 1 d . . .
H19A H 0.2515 -0.3160 0.4648 0.025 Uiso 1 1 calc R . .
H19B H 0.1746 -0.2931 0.6187 0.025 Uiso 1 1 calc R . .
C20 C 0.0438(3) -0.3526(3) 0.5389(3) 0.0272(6) Uani 1 1 d . . .
H20A H -0.0435 -0.3192 0.6088 0.041 Uiso 1 1 calc R . .
H20B H 0.0654 -0.4453 0.5569 0.041 Uiso 1 1 calc R . .
H20C H 0.0325 -0.3404 0.4544 0.041 Uiso 1 1 calc R . .
P1 P 0.29071(7) 0.76525(7) 0.05542(7) 0.02022(16) Uani 1 1 d . . .
F7 F 0.25896(18) 0.67690(18) -0.03960(17) 0.0363(4) Uani 1 1 d . . .
F8 F 0.3225(2) 0.85289(19) 0.14970(19) 0.0456(5) Uani 1 1 d . . .
F9 F 0.17081(17) 0.87596(16) 0.04522(18) 0.0365(4) Uani 1 1 d . . .
F10 F 0.17530(18) 0.69928(17) 0.17906(17) 0.0370(4) Uani 1 1 d . . .
F11 F 0.40960(18) 0.65464(17) 0.06511(19) 0.0380(4) Uani 1 1 d . . .
F12 F 0.40467(17) 0.83134(17) -0.07018(18) 0.0387(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C1 2.160(3) . ?
Ru1 C5 2.166(3) . ?
Ru1 C2 2.176(3) . ?
Ru1 C4 2.195(3) . ?
Ru1 C3 2.197(3) . ?
Ru1 C7 2.195(2) . ?
Ru1 C8 2.200(3) . ?
Ru1 C6 2.212(2) . ?
Ru1 C9 2.214(3) . ?
Ru1 C10 2.228(2) . ?
Ru1 C11 2.280(2) . ?
O1 C11 1.350(3) . ?
O1 C12 1.454(3) . ?
C1 C5 1.419(4) . ?
C1 C2 1.423(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.412(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.404(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.414(4) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C11 1.418(3) . ?
C6 C7 1.426(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.420(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.411(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.418(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.421(4) . ?
C10 H10 1.0000 . ?
C12 C13 1.511(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.529(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.527(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.523(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.522(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.521(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
P1 F10 1.5973(17) . ?
P1 F8 1.596(2) . ?
P1 F11 1.5985(17) . ?
P1 F12 1.6023(17) . ?
P1 F9 1.6081(17) . ?
P1 F7 1.6072(19) . ?

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
C1 Ru1 C5 38.30(12) . . ?
C1 Ru1 C2 38.32(11) . . ?
C5 Ru1 C2 63.77(11) . . ?
C1 Ru1 C4 63.56(11) . . ?
C5 Ru1 C4 37.82(11) . . ?
C2 Ru1 C4 63.19(11) . . ?
C1 Ru1 C3 63.34(11) . . ?
C5 Ru1 C3 62.95(11) . . ?
C2 Ru1 C3 37.69(11) . . ?
C4 Ru1 C3 37.29(10) . . ?
C1 Ru1 C7 117.04(10) . . ?
C5 Ru1 C7 103.92(10) . . ?
C2 Ru1 C7 152.97(11) . . ?
C4 Ru1 C7 122.91(10) . . ?
C3 Ru1 C7 159.67(11) . . ?
C1 Ru1 C8 105.43(10) . . ?
C5 Ru1 C8 118.41(11) . . ?
C2 Ru1 C8 124.40(10) . . ?
C4 Ru1 C8 153.41(11) . . ?
C3 Ru1 C8 161.44(10) . . ?
C7 Ru1 C8 37.70(10) . . ?
C1 Ru1 C6 145.42(11) . . ?
C5 Ru1 C6 112.97(10) . . ?
C2 Ru1 C6 167.70(10) . . ?
C4 Ru1 C6 106.56(10) . . ?
C3 Ru1 C6 130.02(10) . . ?
C7 Ru1 C6 37.76(9) . . ?
C8 Ru1 C6 67.86(9) . . ?
C1 Ru1 C9 116.23(11) . . ?
C5 Ru1 C9 148.24(11) . . ?
C2 Ru1 C9 109.24(10) . . ?
C4 Ru1 C9 168.94(10) . . ?
C3 Ru1 C9 131.84(10) . . ?
C7 Ru1 C9 67.65(10) . . ?
C8 Ru1 C9 37.27(10) . . ?
C6 Ru1 C9 79.82(10) . . ?
C1 Ru1 C10 143.89(11) . . ?
C5 Ru1 C10 174.30(11) . . ?
C2 Ru1 C10 114.90(10) . . ?
C4 Ru1 C10 136.48(10) . . ?
C3 Ru1 C10 112.37(10) . . ?
C7 Ru1 C10 79.61(9) . . ?
C8 Ru1 C10 67.11(9) . . ?
C6 Ru1 C10 67.05(9) . . ?
C9 Ru1 C10 37.22(9) . . ?
C1 Ru1 C11 175.81(10) . . ?
C5 Ru1 C11 140.49(11) . . ?
C2 Ru1 C11 138.45(10) . . ?
C4 Ru1 C11 113.12(10) . . ?
C3 Ru1 C11 112.48(10) . . ?
C7 Ru1 C11 66.73(9) . . ?
C8 Ru1 C11 78.66(9) . . ?
C6 Ru1 C11 36.76(9) . . ?
C9 Ru1 C11 66.47(9) . . ?
C10 Ru1 C11 36.73(9) . . ?
C11 O1 C12 117.89(19) . . ?
C5 C1 C2 107.6(3) . . ?
C5 C1 Ru1 71.07(15) . . ?
C2 C1 Ru1 71.44(15) . . ?
C5 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
Ru1 C1 H1 126.1 . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 Ru1 71.94(15) . . ?
C1 C2 Ru1 70.24(15) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Ru1 C2 H2 126.2 . . ?
C4 C3 C2 108.8(2) . . ?
C4 C3 Ru1 71.31(15) . . ?
C2 C3 Ru1 70.37(15) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Ru1 C3 H3 125.6 . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 Ru1 71.40(15) . . ?
C5 C4 Ru1 69.96(16) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Ru1 C4 H4 126.0 . . ?
C1 C5 C4 108.2(3) . . ?
C1 C5 Ru1 70.63(16) . . ?
C4 C5 Ru1 72.22(16) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Ru1 C5 H5 125.9 . . ?
C11 C6 C7 119.9(2) . . ?
C11 C6 Ru1 74.24(14) . . ?
C7 C6 Ru1 70.49(14) . . ?
C11 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
Ru1 C6 H6 119.8 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 Ru1 71.35(14) . . ?
C6 C7 Ru1 71.75(14) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
Ru1 C7 H7 119.6 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 Ru1 71.90(14) . . ?
C7 C8 Ru1 70.94(14) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
Ru1 C8 H8 119.3 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 Ru1 70.83(15) . . ?
C10 C9 Ru1 71.92(15) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
Ru1 C9 H9 119.6 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 Ru1 70.85(14) . . ?
C11 C10 Ru1 73.62(14) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
Ru1 C10 H10 119.4 . . ?
O1 C11 C6 124.7(2) . . ?
O1 C11 C10 115.8(2) . . ?
C6 C11 C10 119.5(2) . . ?
O1 C11 Ru1 131.66(17) . . ?
C6 C11 Ru1 68.99(13) . . ?
C10 C11 Ru1 69.65(13) . . ?
O1 C12 C13 107.05(19) . . ?
O1 C12 H12A 110.3 . . ?
C13 C12 H12A 110.3 . . ?
O1 C12 H12B 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 C14 112.1(2) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 111.3(2) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 114.6(2) . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 112.4(2) . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 114.8(2) . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 112.4(2) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 113.8(2) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F10 P1 F8 90.81(11) . . ?
F10 P1 F11 90.48(10) . . ?
F8 P1 F11 90.34(10) . . ?
F10 P1 F12 178.92(11) . . ?
F8 P1 F12 90.06(11) . . ?
F11 P1 F12 90.16(10) . . ?
F10 P1 F9 89.47(9) . . ?
F8 P1 F9 90.00(11) . . ?
F11 P1 F9 179.66(11) . . ?
F12 P1 F9 89.89(9) . . ?
F10 P1 F7 89.24(10) . . ?
F8 P1 F7 179.90(11) . . ?
F11 P1 F7 89.58(10) . . ?
F12 P1 F7 89.89(10) . . ?
F9 P1 F7 90.09(10) . . ?

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
C2 Ru1 C1 C5 116.9(3) . . . . ?
C4 Ru1 C1 C5 37.45(17) . . . . ?
C3 Ru1 C1 C5 79.33(18) . . . . ?
C7 Ru1 C1 C5 -77.86(19) . . . . ?
C8 Ru1 C1 C5 -116.54(17) . . . . ?
C6 Ru1 C1 C5 -43.3(3) . . . . ?
C9 Ru1 C1 C5 -154.89(16) . . . . ?
C10 Ru1 C1 C5 171.29(17) . . . . ?
C11 Ru1 C1 C5 75.7(15) . . . . ?
C5 Ru1 C1 C2 -116.9(3) . . . . ?
C4 Ru1 C1 C2 -79.43(19) . . . . ?
C3 Ru1 C1 C2 -37.56(17) . . . . ?
C7 Ru1 C1 C2 165.25(16) . . . . ?
C8 Ru1 C1 C2 126.57(18) . . . . ?
C6 Ru1 C1 C2 -160.20(18) . . . . ?
C9 Ru1 C1 C2 88.23(19) . . . . ?
C10 Ru1 C1 C2 54.4(3) . . . . ?
C11 Ru1 C1 C2 -41.2(16) . . . . ?
C5 C1 C2 C3 0.4(3) . . . . ?
Ru1 C1 C2 C3 62.68(18) . . . . ?
C5 C1 C2 Ru1 -62.26(18) . . . . ?
C1 Ru1 C2 C3 -117.0(2) . . . . ?
C5 Ru1 C2 C3 -78.96(18) . . . . ?
C4 Ru1 C2 C3 -36.50(16) . . . . ?
C7 Ru1 C2 C3 -146.9(2) . . . . ?
C8 Ru1 C2 C3 173.25(15) . . . . ?
C6 Ru1 C2 C3 -1.5(6) . . . . ?
C9 Ru1 C2 C3 134.74(16) . . . . ?
C10 Ru1 C2 C3 94.90(17) . . . . ?
C11 Ru1 C2 C3 58.8(2) . . . . ?
C5 Ru1 C2 C1 38.04(18) . . . . ?
C4 Ru1 C2 C1 80.51(19) . . . . ?
C3 Ru1 C2 C1 117.0(2) . . . . ?
C7 Ru1 C2 C1 -29.9(3) . . . . ?
C8 Ru1 C2 C1 -69.8(2) . . . . ?
C6 Ru1 C2 C1 115.5(5) . . . . ?
C9 Ru1 C2 C1 -108.26(18) . . . . ?
C10 Ru1 C2 C1 -148.10(17) . . . . ?
C11 Ru1 C2 C1 175.84(17) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
Ru1 C2 C3 C4 61.25(18) . . . . ?
C1 C2 C3 Ru1 -61.57(18) . . . . ?
C1 Ru1 C3 C4 -80.63(18) . . . . ?
C5 Ru1 C3 C4 -37.48(17) . . . . ?
C2 Ru1 C3 C4 -118.8(2) . . . . ?
C7 Ru1 C3 C4 15.6(4) . . . . ?
C8 Ru1 C3 C4 -136.6(3) . . . . ?
C6 Ru1 C3 C4 60.8(2) . . . . ?
C9 Ru1 C3 C4 177.00(15) . . . . ?
C10 Ru1 C3 C4 138.94(16) . . . . ?
C11 Ru1 C3 C4 99.08(17) . . . . ?
C1 Ru1 C3 C2 38.19(17) . . . . ?
C5 Ru1 C3 C2 81.33(19) . . . . ?
C4 Ru1 C3 C2 118.8(2) . . . . ?
C7 Ru1 C3 C2 134.4(3) . . . . ?
C8 Ru1 C3 C2 -17.8(4) . . . . ?
C6 Ru1 C3 C2 179.58(16) . . . . ?
C9 Ru1 C3 C2 -64.2(2) . . . . ?
C10 Ru1 C3 C2 -102.25(17) . . . . ?
C11 Ru1 C3 C2 -142.10(16) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
Ru1 C3 C4 C5 60.76(18) . . . . ?
C2 C3 C4 Ru1 -60.67(18) . . . . ?
C1 Ru1 C4 C3 79.96(18) . . . . ?
C5 Ru1 C4 C3 117.9(2) . . . . ?
C2 Ru1 C4 C3 36.88(16) . . . . ?
C7 Ru1 C4 C3 -173.61(15) . . . . ?
C8 Ru1 C4 C3 150.7(2) . . . . ?
C6 Ru1 C4 C3 -135.80(16) . . . . ?
C9 Ru1 C4 C3 -11.7(6) . . . . ?
C10 Ru1 C4 C3 -61.9(2) . . . . ?
C11 Ru1 C4 C3 -97.22(17) . . . . ?
C1 Ru1 C4 C5 -37.92(17) . . . . ?
C2 Ru1 C4 C5 -81.00(18) . . . . ?
C3 Ru1 C4 C5 -117.9(2) . . . . ?
C7 Ru1 C4 C5 68.51(19) . . . . ?
C8 Ru1 C4 C5 32.9(3) . . . . ?
C6 Ru1 C4 C5 106.32(17) . . . . ?
C9 Ru1 C4 C5 -129.6(5) . . . . ?
C10 Ru1 C4 C5 -179.79(16) . . . . ?
C11 Ru1 C4 C5 144.89(16) . . . . ?
C2 C1 C5 C4 -0.4(3) . . . . ?
Ru1 C1 C5 C4 -62.87(19) . . . . ?
C2 C1 C5 Ru1 62.50(18) . . . . ?
C3 C4 C5 C1 0.2(3) . . . . ?
Ru1 C4 C5 C1 61.85(19) . . . . ?
C3 C4 C5 Ru1 -61.68(18) . . . . ?
C2 Ru1 C5 C1 -38.06(17) . . . . ?
C4 Ru1 C5 C1 -117.4(2) . . . . ?
C3 Ru1 C5 C1 -80.42(18) . . . . ?
C7 Ru1 C5 C1 116.21(17) . . . . ?
C8 Ru1 C5 C1 78.65(19) . . . . ?
C6 Ru1 C5 C1 154.99(16) . . . . ?
C9 Ru1 C5 C1 46.3(3) . . . . ?
C10 Ru1 C5 C1 -116.0(10) . . . . ?
C11 Ru1 C5 C1 -173.62(16) . . . . ?
C1 Ru1 C5 C4 117.4(2) . . . . ?
C2 Ru1 C5 C4 79.32(18) . . . . ?
C3 Ru1 C5 C4 36.96(16) . . . . ?
C7 Ru1 C5 C4 -126.41(16) . . . . ?
C8 Ru1 C5 C4 -163.97(15) . . . . ?
C6 Ru1 C5 C4 -87.64(17) . . . . ?
C9 Ru1 C5 C4 163.70(18) . . . . ?
C10 Ru1 C5 C4 1.4(11) . . . . ?
C11 Ru1 C5 C4 -56.2(2) . . . . ?
C1 Ru1 C6 C11 173.87(18) . . . . ?
C5 Ru1 C6 C11 146.37(16) . . . . ?
C2 Ru1 C6 C11 74.4(5) . . . . ?
C4 Ru1 C6 C11 106.64(16) . . . . ?
C3 Ru1 C6 C11 73.17(18) . . . . ?
C7 Ru1 C6 C11 -130.5(2) . . . . ?
C8 Ru1 C6 C11 -100.96(16) . . . . ?
C9 Ru1 C6 C11 -64.07(15) . . . . ?
C10 Ru1 C6 C11 -27.44(14) . . . . ?
C1 Ru1 C6 C7 -55.6(2) . . . . ?
C5 Ru1 C6 C7 -83.08(18) . . . . ?
C2 Ru1 C6 C7 -155.1(4) . . . . ?
C4 Ru1 C6 C7 -122.81(16) . . . . ?
C3 Ru1 C6 C7 -156.28(15) . . . . ?
C8 Ru1 C6 C7 29.59(15) . . . . ?
C9 Ru1 C6 C7 66.48(16) . . . . ?
C10 Ru1 C6 C7 103.11(17) . . . . ?
C11 Ru1 C6 C7 130.5(2) . . . . ?
C11 C6 C7 C8 2.8(4) . . . . ?
Ru1 C6 C7 C8 -54.8(2) . . . . ?
C11 C6 C7 Ru1 57.6(2) . . . . ?
C1 Ru1 C7 C8 -80.12(17) . . . . ?
C5 Ru1 C7 C8 -118.74(16) . . . . ?
C2 Ru1 C7 C8 -59.8(3) . . . . ?
C4 Ru1 C7 C8 -154.74(15) . . . . ?
C3 Ru1 C7 C8 -165.9(2) . . . . ?
C6 Ru1 C7 C8 131.6(2) . . . . ?
C9 Ru1 C7 C8 28.95(14) . . . . ?
C10 Ru1 C7 C8 65.83(15) . . . . ?
C11 Ru1 C7 C8 101.92(16) . . . . ?
C1 Ru1 C7 C6 148.29(16) . . . . ?
C5 Ru1 C7 C6 109.67(17) . . . . ?
C2 Ru1 C7 C6 168.6(2) . . . . ?
C4 Ru1 C7 C6 73.66(18) . . . . ?
C3 Ru1 C7 C6 62.5(3) . . . . ?
C8 Ru1 C7 C6 -131.6(2) . . . . ?
C9 Ru1 C7 C6 -102.64(16) . . . . ?
C10 Ru1 C7 C6 -65.76(15) . . . . ?
C11 Ru1 C7 C6 -29.67(14) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
Ru1 C7 C8 C9 -54.4(2) . . . . ?
C6 C7 C8 Ru1 55.0(2) . . . . ?
C1 Ru1 C8 C9 -113.23(16) . . . . ?
C5 Ru1 C8 C9 -152.30(15) . . . . ?
C2 Ru1 C8 C9 -76.10(18) . . . . ?
C4 Ru1 C8 C9 -174.5(2) . . . . ?
C3 Ru1 C8 C9 -63.0(3) . . . . ?
C7 Ru1 C8 C9 132.3(2) . . . . ?
C6 Ru1 C8 C9 102.69(16) . . . . ?
C10 Ru1 C8 C9 29.25(14) . . . . ?
C11 Ru1 C8 C9 65.87(15) . . . . ?
C1 Ru1 C8 C7 114.45(16) . . . . ?
C5 Ru1 C8 C7 75.37(17) . . . . ?
C2 Ru1 C8 C7 151.57(15) . . . . ?
C4 Ru1 C8 C7 53.2(3) . . . . ?
C3 Ru1 C8 C7 164.6(3) . . . . ?
C6 Ru1 C8 C7 -29.63(14) . . . . ?
C9 Ru1 C8 C7 -132.3(2) . . . . ?
C10 Ru1 C8 C7 -103.07(16) . . . . ?
C11 Ru1 C8 C7 -66.45(15) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
Ru1 C8 C9 C10 -54.7(2) . . . . ?
C7 C8 C9 Ru1 54.0(2) . . . . ?
C1 Ru1 C9 C8 80.93(17) . . . . ?
C5 Ru1 C9 C8 51.0(2) . . . . ?
C2 Ru1 C9 C8 121.96(16) . . . . ?
C4 Ru1 C9 C8 167.1(5) . . . . ?
C3 Ru1 C9 C8 157.62(15) . . . . ?
C7 Ru1 C9 C8 -29.27(14) . . . . ?
C6 Ru1 C9 C8 -66.64(15) . . . . ?
C10 Ru1 C9 C8 -131.9(2) . . . . ?
C11 Ru1 C9 C8 -102.59(16) . . . . ?
C1 Ru1 C9 C10 -147.16(15) . . . . ?
C5 Ru1 C9 C10 -177.14(18) . . . . ?
C2 Ru1 C9 C10 -106.13(16) . . . . ?
C4 Ru1 C9 C10 -61.0(6) . . . . ?
C3 Ru1 C9 C10 -70.47(19) . . . . ?
C7 Ru1 C9 C10 102.64(16) . . . . ?
C8 Ru1 C9 C10 131.9(2) . . . . ?
C6 Ru1 C9 C10 65.27(15) . . . . ?
C11 Ru1 C9 C10 29.32(14) . . . . ?
C8 C9 C10 C11 -2.5(4) . . . . ?
Ru1 C9 C10 C11 -56.6(2) . . . . ?
C8 C9 C10 Ru1 54.2(2) . . . . ?
C1 Ru1 C10 C9 55.6(2) . . . . ?
C5 Ru1 C10 C9 164.6(10) . . . . ?
C2 Ru1 C10 C9 89.40(17) . . . . ?
C4 Ru1 C10 C9 165.91(15) . . . . ?
C3 Ru1 C10 C9 130.60(16) . . . . ?
C7 Ru1 C10 C9 -66.56(16) . . . . ?
C8 Ru1 C10 C9 -29.29(15) . . . . ?
C6 Ru1 C10 C9 -103.89(16) . . . . ?
C11 Ru1 C10 C9 -131.4(2) . . . . ?
C1 Ru1 C10 C11 -173.02(17) . . . . ?
C5 Ru1 C10 C11 -64.0(10) . . . . ?
C2 Ru1 C10 C11 -139.25(15) . . . . ?
C4 Ru1 C10 C11 -62.7(2) . . . . ?
C3 Ru1 C10 C11 -98.05(16) . . . . ?
C7 Ru1 C10 C11 64.79(15) . . . . ?
C8 Ru1 C10 C11 102.06(16) . . . . ?
C6 Ru1 C10 C11 27.46(14) . . . . ?
C9 Ru1 C10 C11 131.4(2) . . . . ?
C12 O1 C11 C6 4.7(3) . . . . ?
C12 O1 C11 C10 -172.1(2) . . . . ?
C12 O1 C11 Ru1 -87.1(3) . . . . ?
C7 C6 C11 O1 177.4(2) . . . . ?
Ru1 C6 C11 O1 -126.9(2) . . . . ?
C7 C6 C11 C10 -5.9(3) . . . . ?
Ru1 C6 C11 C10 49.8(2) . . . . ?
C7 C6 C11 Ru1 -55.7(2) . . . . ?
C9 C10 C11 O1 -177.2(2) . . . . ?
Ru1 C10 C11 O1 127.5(2) . . . . ?
C9 C10 C11 C6 5.8(3) . . . . ?
Ru1 C10 C11 C6 -49.5(2) . . . . ?
C9 C10 C11 Ru1 55.3(2) . . . . ?
C1 Ru1 C11 O1 -5.6(16) . . . . ?
C5 Ru1 C11 O1 65.1(3) . . . . ?
C2 Ru1 C11 O1 -43.7(3) . . . . ?
C4 Ru1 C11 O1 31.4(3) . . . . ?
C3 Ru1 C11 O1 -9.2(3) . . . . ?
C7 Ru1 C11 O1 148.8(3) . . . . ?
C8 Ru1 C11 O1 -173.6(2) . . . . ?
C6 Ru1 C11 O1 118.3(3) . . . . ?
C9 Ru1 C11 O1 -136.6(3) . . . . ?
C10 Ru1 C11 O1 -106.9(3) . . . . ?
C1 Ru1 C11 C6 -123.9(15) . . . . ?
C5 Ru1 C11 C6 -53.3(2) . . . . ?
C2 Ru1 C11 C6 -161.99(16) . . . . ?
C4 Ru1 C11 C6 -86.92(16) . . . . ?
C3 Ru1 C11 C6 -127.50(15) . . . . ?
C7 Ru1 C11 C6 30.43(15) . . . . ?
C8 Ru1 C11 C6 68.04(15) . . . . ?
C9 Ru1 C11 C6 105.11(16) . . . . ?
C10 Ru1 C11 C6 134.8(2) . . . . ?
C1 Ru1 C11 C10 101.3(15) . . . . ?
C5 Ru1 C11 C10 171.94(16) . . . . ?
C2 Ru1 C11 C10 63.2(2) . . . . ?
C4 Ru1 C11 C10 138.28(15) . . . . ?
C3 Ru1 C11 C10 97.70(16) . . . . ?
C7 Ru1 C11 C10 -104.37(16) . . . . ?
C8 Ru1 C11 C10 -66.76(15) . . . . ?
C6 Ru1 C11 C10 -134.8(2) . . . . ?
C9 Ru1 C11 C10 -29.69(15) . . . . ?
C11 O1 C12 C13 -178.3(2) . . . . ?
O1 C12 C13 C14 174.98(19) . . . . ?
C12 C13 C14 C15 177.8(2) . . . . ?
C13 C14 C15 C16 -179.4(2) . . . . ?
C14 C15 C16 C17 178.5(2) . . . . ?
C15 C16 C17 C18 -174.3(2) . . . . ?
C16 C17 C18 C19 173.4(2) . . . . ?
C17 C18 C19 C20 -178.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.070
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RuC9FSA
_database_code_depnum_ccdc_archive 'CCDC 1403775'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H29 O Ru, F2 N O4 S2'
_chemical_formula_sum            'C20 H29 F2 N O5 Ru S2'
_chemical_formula_weight         566.63

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'
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmertry_space_group_name_Hall '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.928(3)
_cell_length_b                   9.542(4)
_cell_length_c                   16.403(6)
_cell_angle_alpha                98.073(5)
_cell_angle_beta                 101.571(4)
_cell_angle_gamma                103.610(4)
_cell_volume                     1158.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4999
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.55
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7712
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            5408
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4022
_reflns_number_gt                3809
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0899P)²+6.2918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4022
_refine_ls_number_parameters     281
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ru1 Ru -0.04457(5) 0.32826(4) 0.13372(3) 0.01726(19) Uani 1 1 d . . .
O1 O 0.0442(6) 0.2897(4) 0.3317(3) 0.0268(9) Uani 1 1 d . . .
C1 C 0.1685(8) 0.3707(7) 0.0668(4) 0.0301(13) Uani 1 1 d . . .
H1 H 0.2539 0.4683 0.0705 0.036 Uiso 1 1 calc R . .
C2 C 0.1956(8) 0.2662(8) 0.1187(4) 0.0326(14) Uani 1 1 d . . .
H2 H 0.3039 0.2780 0.1653 0.039 Uiso 1 1 calc R . .
C3 C 0.0470(9) 0.1391(7) 0.0902(4) 0.0299(13) Uani 1 1 d . . .
H3 H 0.0325 0.0462 0.1129 0.036 Uiso 1 1 calc R . .
C4 C -0.0745(8) 0.1661(6) 0.0209(4) 0.0241(12) Uani 1 1 d . . .
H4 H -0.1890 0.0952 -0.0136 0.029 Uiso 1 1 calc R . .
C5 C 0.0023(9) 0.3085(7) 0.0064(4) 0.0269(13) Uani 1 1 d . . .
H5 H -0.0502 0.3552 -0.0397 0.032 Uiso 1 1 calc R . .
C6 C -0.0797(9) 0.5398(6) 0.1937(4) 0.0312(14) Uani 1 1 d . . .
H6 H -0.0185 0.6336 0.1789 0.037 Uiso 1 1 calc R . .
C7 C 0.0158(9) 0.4800(7) 0.2570(4) 0.0279(13) Uani 1 1 d . . .
H7 H 0.1431 0.5329 0.2859 0.033 Uiso 1 1 calc R . .
C8 C -0.0565(8) 0.3377(7) 0.2700(3) 0.0243(12) Uani 1 1 d . . .
C9 C -0.2217(7) 0.2498(7) 0.2161(4) 0.0235(12) Uani 1 1 d . . .
H9 H -0.2604 0.1423 0.2165 0.028 Uiso 1 1 calc R . .
C10 C -0.3169(8) 0.3082(7) 0.1523(4) 0.0269(12) Uani 1 1 d . . .
H10 H -0.4217 0.2409 0.1085 0.032 Uiso 1 1 calc R . .
C11 C -0.2464(9) 0.4533(7) 0.1412(4) 0.0301(13) Uani 1 1 d . . .
H11 H -0.3019 0.4867 0.0897 0.036 Uiso 1 1 calc R . .
C12 C -0.0074(8) 0.1329(7) 0.3324(4) 0.0275(13) Uani 1 1 d . . .
H12A H -0.0242 0.0749 0.2750 0.033 Uiso 1 1 calc R . .
H12B H -0.1213 0.1062 0.3499 0.033 Uiso 1 1 calc R . .
C13 C 0.1399(8) 0.1009(7) 0.3943(4) 0.0273(13) Uani 1 1 d . . .
H13A H 0.1651 0.1679 0.4498 0.033 Uiso 1 1 calc R . .
H13B H 0.2502 0.1194 0.3733 0.033 Uiso 1 1 calc R . .
C14 C 0.0877(8) -0.0591(7) 0.4059(4) 0.0291(13) Uani 1 1 d . . .
H14A H -0.0200 -0.0762 0.4289 0.035 Uiso 1 1 calc R . .
H14B H 0.0575 -0.1257 0.3500 0.035 Uiso 1 1 calc R . .
C15 C 0.2388(8) -0.0951(7) 0.4659(4) 0.0303(13) Uani 1 1 d . . .
H15A H 0.2722 -0.0250 0.5208 0.036 Uiso 1 1 calc R . .
H15B H 0.3448 -0.0810 0.4416 0.036 Uiso 1 1 calc R . .
C16 C 0.1899(8) -0.2526(7) 0.4822(4) 0.0289(13) Uani 1 1 d . . .
H16A H 0.0820 -0.2681 0.5052 0.035 Uiso 1 1 calc R . .
H16B H 0.1607 -0.3232 0.4278 0.035 Uiso 1 1 calc R . .
C17 C 0.3421(8) -0.2833(7) 0.5448(4) 0.0291(13) Uani 1 1 d . . .
H17A H 0.4485 -0.2703 0.5208 0.035 Uiso 1 1 calc R . .
H17B H 0.3739 -0.2098 0.5983 0.035 Uiso 1 1 calc R . .
C18 C 0.2972(9) -0.4359(7) 0.5650(4) 0.0287(13) Uani 1 1 d . . .
H18A H 0.2758 -0.5098 0.5126 0.034 Uiso 1 1 calc R . .
H18B H 0.1855 -0.4524 0.5849 0.034 Uiso 1 1 calc R . .
C19 C 0.4473(9) -0.4582(7) 0.6334(5) 0.0363(15) Uani 1 1 d . . .
H19A H 0.5587 -0.4418 0.6132 0.044 Uiso 1 1 calc R . .
H19B H 0.4691 -0.3835 0.6855 0.044 Uiso 1 1 calc R . .
C20 C 0.4051(12) -0.6109(9) 0.6553(5) 0.0472(18) Uani 1 1 d . . .
H20A H 0.2922 -0.6298 0.6730 0.071 Uiso 1 1 calc R . .
H20B H 0.5017 -0.6158 0.7017 0.071 Uiso 1 1 calc R . .
H20C H 0.3943 -0.6850 0.6053 0.071 Uiso 1 1 calc R . .
S1 S 0.5652(2) 0.80096(17) 0.10526(11) 0.0343(4) Uani 1 1 d . . .
S4 S 0.3702(3) 0.8956(2) 0.21011(12) 0.0481(5) Uani 1 1 d . . .
F2 F 0.5229(11) 0.9236(7) 0.2908(3) 0.091(2) Uani 1 1 d . . .
O3 O 0.5303(10) 0.6677(6) 0.0512(5) 0.075(2) Uani 1 1 d . . .
O4 O 0.7306(8) 0.8360(9) 0.1706(4) 0.078(2) Uani 1 1 d . . .
F1 F 0.5544(10) 0.9202(7) 0.0579(5) 0.096(2) Uani 1 1 d . . .
N1 N 0.3897(12) 0.7742(8) 0.1455(5) 0.065(2) Uani 1 1 d . . .
O8 O 0.2017(19) 0.8512(16) 0.2289(9) 0.175(5) Uani 1 1 d U . .
O9 O 0.3964(14) 1.0362(9) 0.1928(6) 0.101(3) Uani 1 1 d U . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C2 2.171(6) . ?
Ru1 C4 2.173(6) . ?
Ru1 C3 2.181(6) . ?
Ru1 C5 2.184(6) . ?
Ru1 C1 2.184(6) . ?
Ru1 C7 2.208(6) . ?
Ru1 C10 2.208(6) . ?
Ru1 C9 2.216(6) . ?
Ru1 C6 2.221(6) . ?
Ru1 C11 2.221(6) . ?
Ru1 C8 2.247(6) . ?
O1 C8 1.360(7) . ?
O1 C12 1.457(7) . ?
C1 C5 1.419(9) . ?
C1 C2 1.425(10) . ?
C1 H1 1.0000 . ?
C2 C3 1.423(10) . ?
C2 H2 1.0000 . ?
C3 C4 1.430(9) . ?
C3 H3 1.0000 . ?
C4 C5 1.426(8) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C11 1.414(10) . ?
C6 C7 1.425(9) . ?
C6 H6 1.0000 . ?
C7 C8 1.408(9) . ?
C7 H7 1.0000 . ?
C8 C9 1.418(8) . ?
C9 C10 1.421(8) . ?
C9 H9 1.0000 . ?
C10 C11 1.418(9) . ?
C10 H10 1.0000 . ?
C11 H11 1.0000 . ?
C12 C13 1.506(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.534(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.529(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.536(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.533(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.515(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.539(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S1 O3 1.378(6) . ?
S1 O4 1.452(5) . ?
S1 F1 1.474(6) . ?
S1 N1 1.639(9) . ?
S4 O9 1.387(8) . ?
S4 O8 1.413(12) . ?
S4 N1 1.514(8) . ?
S4 F2 1.547(6) . ?

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
C2 Ru1 C4 64.0(2) . . ?
C2 Ru1 C3 38.2(3) . . ?
C4 Ru1 C3 38.3(2) . . ?
C2 Ru1 C5 63.6(2) . . ?
C4 Ru1 C5 38.2(2) . . ?
C3 Ru1 C5 63.8(2) . . ?
C2 Ru1 C1 38.2(3) . . ?
C4 Ru1 C1 64.0(2) . . ?
C3 Ru1 C1 64.0(2) . . ?
C5 Ru1 C1 37.9(2) . . ?
C2 Ru1 C7 108.9(2) . . ?
C4 Ru1 C7 171.9(2) . . ?
C3 Ru1 C7 133.6(2) . . ?
C5 Ru1 C7 143.9(2) . . ?
C1 Ru1 C7 113.4(2) . . ?
C2 Ru1 C10 159.5(3) . . ?
C4 Ru1 C10 106.0(2) . . ?
C3 Ru1 C10 122.9(2) . . ?
C5 Ru1 C10 120.6(2) . . ?
C1 Ru1 C10 155.9(2) . . ?
C7 Ru1 C10 79.3(2) . . ?
C2 Ru1 C9 127.4(2) . . ?
C4 Ru1 C9 113.5(2) . . ?
C3 Ru1 C9 104.8(2) . . ?
C5 Ru1 C9 147.3(2) . . ?
C1 Ru1 C9 165.6(2) . . ?
C7 Ru1 C9 66.9(2) . . ?
C10 Ru1 C9 37.5(2) . . ?
C2 Ru1 C6 130.8(3) . . ?
C4 Ru1 C6 150.1(2) . . ?
C3 Ru1 C6 168.1(3) . . ?
C5 Ru1 C6 118.3(2) . . ?
C1 Ru1 C6 109.9(2) . . ?
C7 Ru1 C6 37.5(2) . . ?
C10 Ru1 C6 67.1(2) . . ?
C9 Ru1 C6 79.5(2) . . ?
C2 Ru1 C11 163.1(3) . . ?
C4 Ru1 C11 120.7(2) . . ?
C3 Ru1 C11 154.8(3) . . ?
C5 Ru1 C11 109.0(2) . . ?
C1 Ru1 C11 126.6(2) . . ?
C7 Ru1 C11 67.3(2) . . ?
C10 Ru1 C11 37.3(2) . . ?
C9 Ru1 C11 67.5(2) . . ?
C6 Ru1 C11 37.1(2) . . ?
C2 Ru1 C8 108.0(2) . . ?
C4 Ru1 C8 139.3(2) . . ?
C3 Ru1 C8 109.6(2) . . ?
C5 Ru1 C8 171.6(2) . . ?
C1 Ru1 C8 135.4(2) . . ?
C7 Ru1 C8 36.8(2) . . ?
C10 Ru1 C8 67.0(2) . . ?
C9 Ru1 C8 37.0(2) . . ?
C6 Ru1 C8 67.0(2) . . ?
C11 Ru1 C8 79.2(2) . . ?
C8 O1 C12 117.1(4) . . ?
C5 C1 C2 107.7(6) . . ?
C5 C1 Ru1 71.0(3) . . ?
C2 C1 Ru1 70.4(3) . . ?
C5 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
Ru1 C1 H1 126.1 . . ?
C3 C2 C1 108.5(6) . . ?
C3 C2 Ru1 71.3(3) . . ?
C1 C2 Ru1 71.4(3) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Ru1 C2 H2 125.7 . . ?
C2 C3 C4 107.6(6) . . ?
C2 C3 Ru1 70.6(3) . . ?
C4 C3 Ru1 70.5(3) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Ru1 C3 H3 126.2 . . ?
C5 C4 C3 107.8(5) . . ?
C5 C4 Ru1 71.3(3) . . ?
C3 C4 Ru1 71.1(3) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Ru1 C4 H4 126.0 . . ?
C1 C5 C4 108.4(5) . . ?
C1 C5 Ru1 71.1(3) . . ?
C4 C5 Ru1 70.5(3) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
Ru1 C5 H5 125.8 . . ?
C11 C6 C7 119.6(6) . . ?
C11 C6 Ru1 71.4(3) . . ?
C7 C6 Ru1 70.7(3) . . ?
C11 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
Ru1 C6 H6 119.6 . . ?
C8 C7 C6 120.9(6) . . ?
C8 C7 Ru1 73.1(3) . . ?
C6 C7 Ru1 71.7(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
Ru1 C7 H7 119.2 . . ?
O1 C8 C7 116.8(5) . . ?
O1 C8 C9 123.7(5) . . ?
C7 C8 C9 119.4(5) . . ?
O1 C8 Ru1 128.7(4) . . ?
C7 C8 Ru1 70.1(3) . . ?
C9 C8 Ru1 70.3(3) . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 Ru1 72.7(3) . . ?
C10 C9 Ru1 71.0(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
Ru1 C9 H9 119.6 . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 Ru1 71.8(3) . . ?
C9 C10 Ru1 71.5(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
Ru1 C10 H10 119.3 . . ?
C6 C11 C10 119.6(6) . . ?
C6 C11 Ru1 71.4(3) . . ?
C10 C11 Ru1 70.8(3) . . ?
C6 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
Ru1 C11 H11 119.7 . . ?
O1 C12 C13 107.7(5) . . ?
O1 C12 H12A 110.2 . . ?
C13 C12 H12A 110.2 . . ?
O1 C12 H12B 110.2 . . ?
C13 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C12 C13 C14 111.1(5) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 111.8(5) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 113.6(5) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 112.2(5) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 114.0(5) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 112.4(5) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 113.5(6) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 S1 O4 113.5(4) . . ?
O3 S1 F1 111.4(5) . . ?
O4 S1 F1 112.6(5) . . ?
O3 S1 N1 101.1(4) . . ?
O4 S1 N1 111.7(4) . . ?
F1 S1 N1 105.7(4) . . ?
O9 S4 O8 109.5(8) . . ?
O9 S4 N1 118.7(5) . . ?
O8 S4 N1 109.0(6) . . ?
O9 S4 F2 100.3(5) . . ?
O8 S4 F2 110.7(7) . . ?
N1 S4 F2 108.3(4) . . ?
S4 N1 S1 119.9(5) . . ?

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
C2 Ru1 C1 C5 117.6(5) . . . . ?
C4 Ru1 C1 C5 37.3(3) . . . . ?
C3 Ru1 C1 C5 80.1(4) . . . . ?
C7 Ru1 C1 C5 -151.2(3) . . . . ?
C10 Ru1 C1 C5 -32.8(7) . . . . ?
C9 Ru1 C1 C5 120.4(9) . . . . ?
C6 Ru1 C1 C5 -110.9(4) . . . . ?
C11 Ru1 C1 C5 -72.9(4) . . . . ?
C8 Ru1 C1 C5 172.2(3) . . . . ?
C4 Ru1 C1 C2 -80.3(4) . . . . ?
C3 Ru1 C1 C2 -37.4(4) . . . . ?
C5 Ru1 C1 C2 -117.6(5) . . . . ?
C7 Ru1 C1 C2 91.2(4) . . . . ?
C10 Ru1 C1 C2 -150.4(5) . . . . ?
C9 Ru1 C1 C2 2.9(11) . . . . ?
C6 Ru1 C1 C2 131.6(4) . . . . ?
C11 Ru1 C1 C2 169.6(4) . . . . ?
C8 Ru1 C1 C2 54.6(5) . . . . ?
C5 C1 C2 C3 0.4(7) . . . . ?
Ru1 C1 C2 C3 62.0(4) . . . . ?
C5 C1 C2 Ru1 -61.6(4) . . . . ?
C4 Ru1 C2 C3 -37.7(4) . . . . ?
C5 Ru1 C2 C3 -80.4(4) . . . . ?
C1 Ru1 C2 C3 -117.9(5) . . . . ?
C7 Ru1 C2 C3 138.0(4) . . . . ?
C10 Ru1 C2 C3 26.9(8) . . . . ?
C9 Ru1 C2 C3 63.0(5) . . . . ?
C6 Ru1 C2 C3 173.8(3) . . . . ?
C11 Ru1 C2 C3 -147.9(7) . . . . ?
C8 Ru1 C2 C3 99.1(4) . . . . ?
C4 Ru1 C2 C1 80.2(4) . . . . ?
C3 Ru1 C2 C1 117.9(5) . . . . ?
C5 Ru1 C2 C1 37.4(4) . . . . ?
C7 Ru1 C2 C1 -104.1(4) . . . . ?
C10 Ru1 C2 C1 144.8(6) . . . . ?
C9 Ru1 C2 C1 -179.1(3) . . . . ?
C6 Ru1 C2 C1 -68.3(5) . . . . ?
C11 Ru1 C2 C1 -30.0(10) . . . . ?
C8 Ru1 C2 C1 -143.0(4) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
Ru1 C2 C3 C4 61.1(4) . . . . ?
C1 C2 C3 Ru1 -62.0(4) . . . . ?
C4 Ru1 C3 C2 117.7(5) . . . . ?
C5 Ru1 C3 C2 79.9(4) . . . . ?
C1 Ru1 C3 C2 37.5(4) . . . . ?
C7 Ru1 C3 C2 -60.9(5) . . . . ?
C10 Ru1 C3 C2 -169.1(4) . . . . ?
C9 Ru1 C3 C2 -132.9(4) . . . . ?
C6 Ru1 C3 C2 -23.4(13) . . . . ?
C11 Ru1 C3 C2 158.8(5) . . . . ?
C8 Ru1 C3 C2 -94.4(4) . . . . ?
C2 Ru1 C3 C4 -117.7(5) . . . . ?
C5 Ru1 C3 C4 -37.8(4) . . . . ?
C1 Ru1 C3 C4 -80.2(4) . . . . ?
C7 Ru1 C3 C4 -178.6(3) . . . . ?
C10 Ru1 C3 C4 73.2(4) . . . . ?
C9 Ru1 C3 C4 109.4(4) . . . . ?
C6 Ru1 C3 C4 -141.1(10) . . . . ?
C11 Ru1 C3 C4 41.1(7) . . . . ?
C8 Ru1 C3 C4 147.9(4) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
Ru1 C3 C4 C5 62.3(4) . . . . ?
C2 C3 C4 Ru1 -61.1(4) . . . . ?
C2 Ru1 C4 C5 -79.7(4) . . . . ?
C3 Ru1 C4 C5 -117.2(5) . . . . ?
C1 Ru1 C4 C5 -37.0(4) . . . . ?
C7 Ru1 C4 C5 -110.1(15) . . . . ?
C10 Ru1 C4 C5 119.5(4) . . . . ?
C9 Ru1 C4 C5 158.7(3) . . . . ?
C6 Ru1 C4 C5 47.8(6) . . . . ?
C11 Ru1 C4 C5 81.8(4) . . . . ?
C8 Ru1 C4 C5 -167.4(4) . . . . ?
C2 Ru1 C4 C3 37.5(4) . . . . ?
C5 Ru1 C4 C3 117.2(5) . . . . ?
C1 Ru1 C4 C3 80.2(4) . . . . ?
C7 Ru1 C4 C3 7.1(17) . . . . ?
C10 Ru1 C4 C3 -123.3(4) . . . . ?
C9 Ru1 C4 C3 -84.2(4) . . . . ?
C6 Ru1 C4 C3 165.0(5) . . . . ?
C11 Ru1 C4 C3 -161.0(4) . . . . ?
C8 Ru1 C4 C3 -50.2(5) . . . . ?
C2 C1 C5 C4 0.3(7) . . . . ?
Ru1 C1 C5 C4 -60.9(4) . . . . ?
C2 C1 C5 Ru1 61.2(4) . . . . ?
C3 C4 C5 C1 -0.9(7) . . . . ?
Ru1 C4 C5 C1 61.2(4) . . . . ?
C3 C4 C5 Ru1 -62.1(4) . . . . ?
C2 Ru1 C5 C1 -37.7(4) . . . . ?
C4 Ru1 C5 C1 -118.4(5) . . . . ?
C3 Ru1 C5 C1 -80.5(4) . . . . ?
C7 Ru1 C5 C1 48.6(6) . . . . ?
C10 Ru1 C5 C1 165.1(4) . . . . ?
C9 Ru1 C5 C1 -156.6(4) . . . . ?
C6 Ru1 C5 C1 86.4(4) . . . . ?
C11 Ru1 C5 C1 125.8(4) . . . . ?
C8 Ru1 C5 C1 -40.7(16) . . . . ?
C2 Ru1 C5 C4 80.7(4) . . . . ?
C3 Ru1 C5 C4 37.9(4) . . . . ?
C1 Ru1 C5 C4 118.4(5) . . . . ?
C7 Ru1 C5 C4 167.0(4) . . . . ?
C10 Ru1 C5 C4 -76.5(4) . . . . ?
C9 Ru1 C5 C4 -38.2(6) . . . . ?
C6 Ru1 C5 C4 -155.2(4) . . . . ?
C11 Ru1 C5 C4 -115.8(4) . . . . ?
C8 Ru1 C5 C4 77.8(15) . . . . ?
C2 Ru1 C6 C11 162.7(4) . . . . ?
C4 Ru1 C6 C11 52.9(6) . . . . ?
C3 Ru1 C6 C11 -178.5(10) . . . . ?
C5 Ru1 C6 C11 84.3(4) . . . . ?
C1 Ru1 C6 C11 125.0(4) . . . . ?
C7 Ru1 C6 C11 -132.1(6) . . . . ?
C10 Ru1 C6 C11 -29.3(4) . . . . ?
C9 Ru1 C6 C11 -66.4(4) . . . . ?
C8 Ru1 C6 C11 -103.0(4) . . . . ?
C2 Ru1 C6 C7 -65.3(5) . . . . ?
C4 Ru1 C6 C7 -175.0(4) . . . . ?
C3 Ru1 C6 C7 -46.4(12) . . . . ?
C5 Ru1 C6 C7 -143.6(4) . . . . ?
C1 Ru1 C6 C7 -102.9(4) . . . . ?
C10 Ru1 C6 C7 102.7(4) . . . . ?
C9 Ru1 C6 C7 65.7(4) . . . . ?
C11 Ru1 C6 C7 132.1(6) . . . . ?
C8 Ru1 C6 C7 29.1(4) . . . . ?
C11 C6 C7 C8 -2.2(9) . . . . ?
Ru1 C6 C7 C8 -56.3(5) . . . . ?
C11 C6 C7 Ru1 54.1(5) . . . . ?
C2 Ru1 C7 C8 -95.0(4) . . . . ?
C4 Ru1 C7 C8 -66.2(16) . . . . ?
C3 Ru1 C7 C8 -60.1(5) . . . . ?
C5 Ru1 C7 C8 -165.9(4) . . . . ?
C1 Ru1 C7 C8 -135.8(4) . . . . ?
C10 Ru1 C7 C8 65.6(4) . . . . ?
C9 Ru1 C7 C8 28.5(3) . . . . ?
C6 Ru1 C7 C8 131.7(6) . . . . ?
C11 Ru1 C7 C8 102.7(4) . . . . ?
C2 Ru1 C7 C6 133.3(4) . . . . ?
C4 Ru1 C7 C6 162.0(14) . . . . ?
C3 Ru1 C7 C6 168.1(4) . . . . ?
C5 Ru1 C7 C6 62.3(6) . . . . ?
C1 Ru1 C7 C6 92.5(4) . . . . ?
C10 Ru1 C7 C6 -66.1(4) . . . . ?
C9 Ru1 C7 C6 -103.2(4) . . . . ?
C11 Ru1 C7 C6 -29.1(4) . . . . ?
C8 Ru1 C7 C6 -131.7(6) . . . . ?
C12 O1 C8 C7 -165.7(5) . . . . ?
C12 O1 C8 C9 10.3(8) . . . . ?
C12 O1 C8 Ru1 -80.6(6) . . . . ?
C6 C7 C8 O1 179.9(5) . . . . ?
Ru1 C7 C8 O1 124.2(5) . . . . ?
C6 C7 C8 C9 3.7(9) . . . . ?
Ru1 C7 C8 C9 -52.0(5) . . . . ?
C6 C7 C8 Ru1 55.7(5) . . . . ?
C2 Ru1 C8 O1 -11.1(6) . . . . ?
C4 Ru1 C8 O1 59.7(7) . . . . ?
C3 Ru1 C8 O1 29.3(6) . . . . ?
C5 Ru1 C8 O1 -8.3(18) . . . . ?
C1 Ru1 C8 O1 -43.1(7) . . . . ?
C7 Ru1 C8 O1 -108.9(7) . . . . ?
C10 Ru1 C8 O1 147.7(6) . . . . ?
C9 Ru1 C8 O1 117.9(7) . . . . ?
C6 Ru1 C8 O1 -138.5(6) . . . . ?
C11 Ru1 C8 O1 -175.3(6) . . . . ?
C2 Ru1 C8 C7 97.8(4) . . . . ?
C4 Ru1 C8 C7 168.6(4) . . . . ?
C3 Ru1 C8 C7 138.2(4) . . . . ?
C5 Ru1 C8 C7 100.6(15) . . . . ?
C1 Ru1 C8 C7 65.8(5) . . . . ?
C10 Ru1 C8 C7 -103.4(4) . . . . ?
C9 Ru1 C8 C7 -133.2(5) . . . . ?
C6 Ru1 C8 C7 -29.6(4) . . . . ?
C11 Ru1 C8 C7 -66.4(4) . . . . ?
C2 Ru1 C8 C9 -129.0(4) . . . . ?
C4 Ru1 C8 C9 -58.2(5) . . . . ?
C3 Ru1 C8 C9 -88.6(4) . . . . ?
C5 Ru1 C8 C9 -126.3(14) . . . . ?
C1 Ru1 C8 C9 -161.1(4) . . . . ?
C7 Ru1 C8 C9 133.2(5) . . . . ?
C10 Ru1 C8 C9 29.8(3) . . . . ?
C6 Ru1 C8 C9 103.6(4) . . . . ?
C11 Ru1 C8 C9 66.8(4) . . . . ?
O1 C8 C9 C10 -179.0(5) . . . . ?
C7 C8 C9 C10 -3.1(8) . . . . ?
Ru1 C8 C9 C10 -55.0(5) . . . . ?
O1 C8 C9 Ru1 -124.0(5) . . . . ?
C7 C8 C9 Ru1 51.9(5) . . . . ?
C2 Ru1 C9 C8 68.4(4) . . . . ?
C4 Ru1 C9 C8 142.8(3) . . . . ?
C3 Ru1 C9 C8 103.2(4) . . . . ?
C5 Ru1 C9 C8 167.4(4) . . . . ?
C1 Ru1 C9 C8 66.2(10) . . . . ?
C7 Ru1 C9 C8 -28.4(3) . . . . ?
C10 Ru1 C9 C8 -131.3(5) . . . . ?
C6 Ru1 C9 C8 -65.5(4) . . . . ?
C11 Ru1 C9 C8 -102.3(4) . . . . ?
C2 Ru1 C9 C10 -160.2(4) . . . . ?
C4 Ru1 C9 C10 -85.8(4) . . . . ?
C3 Ru1 C9 C10 -125.5(4) . . . . ?
C5 Ru1 C9 C10 -61.2(6) . . . . ?
C1 Ru1 C9 C10 -162.4(8) . . . . ?
C7 Ru1 C9 C10 103.0(4) . . . . ?
C6 Ru1 C9 C10 65.9(4) . . . . ?
C11 Ru1 C9 C10 29.1(4) . . . . ?
C8 Ru1 C9 C10 131.3(5) . . . . ?
C8 C9 C10 C11 1.1(9) . . . . ?
Ru1 C9 C10 C11 -54.7(5) . . . . ?
C8 C9 C10 Ru1 55.8(5) . . . . ?
C2 Ru1 C10 C11 -177.5(6) . . . . ?
C4 Ru1 C10 C11 -119.9(4) . . . . ?
C3 Ru1 C10 C11 -158.1(4) . . . . ?
C5 Ru1 C10 C11 -81.2(4) . . . . ?
C1 Ru1 C10 C11 -58.4(7) . . . . ?
C7 Ru1 C10 C11 66.4(4) . . . . ?
C9 Ru1 C10 C11 132.2(5) . . . . ?
C6 Ru1 C10 C11 29.2(4) . . . . ?
C8 Ru1 C10 C11 102.8(4) . . . . ?
C2 Ru1 C10 C9 50.2(8) . . . . ?
C4 Ru1 C10 C9 107.9(4) . . . . ?
C3 Ru1 C10 C9 69.7(4) . . . . ?
C5 Ru1 C10 C9 146.6(3) . . . . ?
C1 Ru1 C10 C9 169.4(5) . . . . ?
C7 Ru1 C10 C9 -65.8(4) . . . . ?
C6 Ru1 C10 C9 -103.0(4) . . . . ?
C11 Ru1 C10 C9 -132.2(5) . . . . ?
C8 Ru1 C10 C9 -29.4(3) . . . . ?
C7 C6 C11 C10 0.2(9) . . . . ?
Ru1 C6 C11 C10 53.9(5) . . . . ?
C7 C6 C11 Ru1 -53.7(5) . . . . ?
C9 C10 C11 C6 0.4(9) . . . . ?
Ru1 C10 C11 C6 -54.2(5) . . . . ?
C9 C10 C11 Ru1 54.6(5) . . . . ?
C2 Ru1 C11 C6 -51.0(9) . . . . ?
C4 Ru1 C11 C6 -152.4(4) . . . . ?
C3 Ru1 C11 C6 179.3(5) . . . . ?
C5 Ru1 C11 C6 -112.1(4) . . . . ?
C1 Ru1 C11 C6 -73.7(5) . . . . ?
C7 Ru1 C11 C6 29.4(4) . . . . ?
C10 Ru1 C11 C6 131.9(6) . . . . ?
C9 Ru1 C11 C6 102.7(4) . . . . ?
C8 Ru1 C11 C6 65.9(4) . . . . ?
C2 Ru1 C11 C10 177.0(7) . . . . ?
C4 Ru1 C11 C10 75.6(4) . . . . ?
C3 Ru1 C11 C10 47.3(7) . . . . ?
C5 Ru1 C11 C10 116.0(4) . . . . ?
C1 Ru1 C11 C10 154.4(4) . . . . ?
C7 Ru1 C11 C10 -102.6(4) . . . . ?
C9 Ru1 C11 C10 -29.2(3) . . . . ?
C6 Ru1 C11 C10 -131.9(6) . . . . ?
C8 Ru1 C11 C10 -66.0(4) . . . . ?
C8 O1 C12 C13 169.6(5) . . . . ?
O1 C12 C13 C14 174.1(5) . . . . ?
C12 C13 C14 C15 177.7(5) . . . . ?
C13 C14 C15 C16 177.7(5) . . . . ?
C14 C15 C16 C17 -178.2(5) . . . . ?
C15 C16 C17 C18 178.1(5) . . . . ?
C16 C17 C18 C19 -175.3(5) . . . . ?
C17 C18 C19 C20 179.7(6) . . . . ?
O9 S4 N1 S1 48.3(9) . . . . ?
O8 S4 N1 S1 174.5(9) . . . . ?
F2 S4 N1 S1 -65.0(7) . . . . ?
O3 S1 N1 S4 -179.9(6) . . . . ?
O4 S1 N1 S4 59.1(7) . . . . ?
F1 S1 N1 S4 -63.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         2.362
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.204
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RuC4C4PF6
_database_code_depnum_ccdc_archive 'CCDC 1403776'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H29 F6 O P Ru'
_chemical_formula_weight         531.47

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2400(9)
_cell_length_b                   18.137(2)
_cell_length_c                   18.786(2)
_cell_angle_alpha                114.7030(10)
_cell_angle_beta                 94.018(2)
_cell_angle_gamma                97.896(2)
_cell_volume                     2197.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.51
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8560
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10721
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7656
_reflns_number_gt                7010
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0334P)²+1.5103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7656
_refine_ls_number_parameters     587
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C17 C -0.0378(4) 0.45463(15) 0.35084(15) 0.0296(6) Uani 1 1 d . . .
H17A H -0.1152 0.4364 0.2988 0.036 Uiso 1 1 calc R . .
H17B H -0.1235 0.4654 0.3914 0.036 Uiso 1 1 calc R . .
C18 C 0.0986(4) 0.53383(17) 0.36929(16) 0.0330(6) Uani 1 1 d . . .
H18A H 0.1931 0.5215 0.3323 0.040 Uiso 1 1 calc R . .
H18B H 0.1662 0.5550 0.4236 0.040 Uiso 1 1 calc R . .
C19 C 0.0014(5) 0.60035(17) 0.36273(17) 0.0396(7) Uani 1 1 d . . .
H19A H -0.0650 0.5795 0.3082 0.047 Uiso 1 1 calc R . .
H19B H -0.0940 0.6124 0.3993 0.047 Uiso 1 1 calc R . .
C20 C 0.1380(5) 0.67924(19) 0.3820(2) 0.0564(10) Uani 1 1 d . . .
H20A H 0.0691 0.7202 0.3772 0.085 Uiso 1 1 calc R . .
H20B H 0.2310 0.6680 0.3451 0.085 Uiso 1 1 calc R . .
H20C H 0.2025 0.7008 0.4363 0.085 Uiso 1 1 calc R . .
C21 C 0.3150(3) 0.63754(15) 0.14503(15) 0.0234(5) Uani 1 1 d . . .
H21 H 0.3380 0.6343 0.1940 0.028 Uiso 1 1 calc R . .
C22 C 0.2133(3) 0.57365(15) 0.07350(16) 0.0274(6) Uani 1 1 d . . .
H22 H 0.1561 0.5201 0.0662 0.033 Uiso 1 1 calc R . .
C23 C 0.2118(3) 0.60345(15) 0.01511(15) 0.0260(6) Uani 1 1 d . . .
H23 H 0.1539 0.5734 -0.0384 0.031 Uiso 1 1 calc R . .
C24 C 0.3109(3) 0.68528(15) 0.04977(14) 0.0216(5) Uani 1 1 d . . .
H24 H 0.3310 0.7201 0.0237 0.026 Uiso 1 1 calc R . .
C25 C 0.3762(3) 0.70717(15) 0.13049(14) 0.0201(5) Uani 1 1 d . . .
H25 H 0.4475 0.7588 0.1678 0.024 Uiso 1 1 calc R . .
C26 C -0.1177(3) 0.69190(15) 0.20183(14) 0.0230(5) Uani 1 1 d . A .
H26 H -0.1064 0.6747 0.2430 0.028 Uiso 1 1 calc R . .
C27 C -0.2184(3) 0.63632(15) 0.12745(15) 0.0256(6) Uani 1 1 d . . .
H27 H -0.2760 0.5825 0.1190 0.031 Uiso 1 1 calc R . .
C28 C -0.2336(3) 0.66060(15) 0.06570(14) 0.0244(6) Uani 1 1 d . . .
H28 H -0.3030 0.6237 0.0156 0.029 Uiso 1 1 calc R . .
C29 C -0.1451(3) 0.73999(15) 0.07889(14) 0.0222(5) Uani 1 1 d . . .
H29 H -0.1550 0.7564 0.0371 0.027 Uiso 1 1 calc R . .
C30 C -0.0418(3) 0.79580(14) 0.15300(14) 0.0196(5) Uani 1 1 d . A .
H30 H 0.0215 0.8485 0.1604 0.024 Uiso 1 1 calc R . .
C31 C -0.0331(3) 0.77275(14) 0.21639(13) 0.0206(5) Uani 1 1 d . . .
C34 C 0.4552(4) 0.84750(16) 0.35777(16) 0.0316(6) Uani 1 1 d D . .
H34A H 0.3905 0.7897 0.3253 0.038 Uiso 0.536(5) 1 calc PR A 1
H34B H 0.5371 0.8646 0.3252 0.038 Uiso 0.536(5) 1 calc PR A 1
H34C H 0.3877 0.7900 0.3261 0.038 Uiso 0.464(5) 1 d PR A 2
H34D H 0.5394 0.8626 0.3247 0.038 Uiso 0.464(5) 1 d PR A 2
C35 C 0.5741(4) 0.85332(19) 0.43066(17) 0.0369(7) Uani 1 1 d . A .
H35A H 0.6533 0.9090 0.4581 0.044 Uiso 1 1 calc R . .
H35B H 0.4896 0.8463 0.4675 0.044 Uiso 1 1 calc R . .
C36 C 0.6992(5) 0.7896(2) 0.41116(19) 0.0537(9) Uani 1 1 d . . .
H36A H 0.7720 0.7960 0.4600 0.081 Uiso 1 1 calc R A .
H36B H 0.7855 0.7971 0.3758 0.081 Uiso 1 1 calc R . .
H36C H 0.6215 0.7342 0.3850 0.081 Uiso 1 1 calc R . .
C32A C 0.1606(7) 0.8945(3) 0.3156(3) 0.0170(5) Uani 0.536(5) 1 d PDU A 1
H32A H 0.2282 0.8943 0.2709 0.020 Uiso 0.536(5) 1 calc PR A 1
C33A C 0.3028(7) 0.9064(3) 0.3850(3) 0.0178(6) Uani 0.536(5) 1 d PDU A 1
H33A H 0.2352 0.8947 0.4242 0.021 Uiso 0.536(5) 1 calc PR A 1
H33B H 0.3686 0.9647 0.4111 0.021 Uiso 0.536(5) 1 calc PR A 1
C37A C 0.0278(7) 0.9563(3) 0.3338(3) 0.0204(11) Uani 0.536(5) 1 d P A 1
H37A H -0.0767 0.9353 0.2894 0.024 Uiso 0.536(5) 1 calc PR A 1
H37B H -0.0272 0.9606 0.3819 0.024 Uiso 0.536(5) 1 calc PR A 1
C38A C 0.1227(7) 1.0413(3) 0.3467(3) 0.0270(13) Uani 0.536(5) 1 d P A 1
H38A H 0.2015 1.0361 0.3045 0.032 Uiso 0.536(5) 1 calc PR A 1
H38B H 0.2066 1.0679 0.3981 0.032 Uiso 0.536(5) 1 calc PR A 1
C39A C -0.0202(11) 1.0962(4) 0.3464(5) 0.0359(17) Uani 0.536(5) 1 d P A 1
H39A H 0.0490 1.1503 0.3533 0.043 Uiso 0.536(5) 1 calc PR A 1
H39B H -0.0999 1.0704 0.2941 0.043 Uiso 0.536(5) 1 calc PR A 1
C40A C -0.1451(14) 1.1104(7) 0.4092(7) 0.050(3) Uani 0.536(5) 1 d P A 1
H40A H -0.2319 1.1459 0.4053 0.076 Uiso 0.536(5) 1 calc PR A 1
H40B H -0.0679 1.1372 0.4614 0.076 Uiso 0.536(5) 1 calc PR A 1
H40C H -0.2173 1.0574 0.4020 0.076 Uiso 0.536(5) 1 calc PR A 1
C32B C 0.2161(8) 0.8984(3) 0.2945(3) 0.0168(5) Uani 0.464(5) 1 d PDU A 2
H32B H 0.2818 0.8806 0.2466 0.020 Uiso 0.464(5) 1 calc PR A 2
C33B C 0.3536(8) 0.9140(3) 0.3659(3) 0.0175(5) Uani 0.464(5) 1 d PDU A 2
H33C H 0.4469 0.9646 0.3783 0.021 Uiso 0.464(5) 1 calc PR A 2
H33D H 0.2837 0.9251 0.4116 0.021 Uiso 0.464(5) 1 calc PR A 2
C37B C 0.1357(8) 0.9744(3) 0.3038(3) 0.0243(14) Uani 0.464(5) 1 d P A 2
H37C H 0.0640 0.9631 0.2524 0.029 Uiso 0.464(5) 1 calc PR A 2
H37D H 0.2419 1.0205 0.3161 0.029 Uiso 0.464(5) 1 calc PR A 2
C38B C 0.0078(8) 1.0025(4) 0.3671(4) 0.0265(15) Uani 0.464(5) 1 d P A 2
H38C H 0.0782 1.0148 0.4190 0.032 Uiso 0.464(5) 1 calc PR A 2
H38D H -0.1002 0.9573 0.3552 0.032 Uiso 0.464(5) 1 calc PR A 2
C39B C -0.0662(13) 1.0795(5) 0.3720(5) 0.0314(18) Uani 0.464(5) 1 d P A 2
H39C H 0.0409 1.1264 0.3901 0.038 Uiso 0.464(5) 1 calc PR A 2
H39D H -0.1225 1.0694 0.3184 0.038 Uiso 0.464(5) 1 calc PR A 2
C40B C -0.2114(16) 1.1028(9) 0.4273(8) 0.049(3) Uani 0.464(5) 1 d P A 2
H40D H -0.2533 1.1523 0.4282 0.073 Uiso 0.464(5) 1 calc PR A 2
H40E H -0.1558 1.1141 0.4807 0.073 Uiso 0.464(5) 1 calc PR A 2
H40F H -0.3193 1.0572 0.4090 0.073 Uiso 0.464(5) 1 calc PR A 2
F7 F 0.50137(19) 0.52863(8) 0.89911(8) 0.0228(3) Uani 1 1 d . . .
F8 F 0.3013(3) 0.56370(13) 0.82642(11) 0.0551(5) Uani 1 1 d . . .
F9 F 0.5359(3) 0.58468(11) 0.75913(10) 0.0503(5) Uani 1 1 d . . .
F10 F 0.7340(2) 0.54805(14) 0.83186(13) 0.0605(6) Uani 1 1 d . . .
F11 F 0.4621(3) 0.46252(10) 0.76585(9) 0.0488(5) Uani 1 1 d . . .
F12 F 0.5738(4) 0.64994(10) 0.89280(11) 0.0654(7) Uani 1 1 d . . .
O2A O 0.0477(6) 0.8123(2) 0.2929(2) 0.0168(5) Uani 0.536(5) 1 d PU A 1
O2B O 0.0699(7) 0.8300(3) 0.2861(3) 0.0165(5) Uani 0.464(5) 1 d PU A 2
P1 P 0.51706(9) 0.55633(4) 0.82849(4) 0.02392(15) Uani 1 1 d . . .
Ru2 Ru 0.06843(2) 0.678751(10) 0.110611(10) 0.01294(6) Uani 1 1 d . A .
C1 C 0.3227(3) 0.17276(15) 0.09264(15) 0.0255(5) Uani 1 1 d . . .
H1 H 0.3667 0.1992 0.0612 0.031 Uiso 1 1 calc R . .
C2 C 0.2132(3) 0.09332(15) 0.06404(15) 0.0268(6) Uani 1 1 d . . .
H2 H 0.1710 0.0567 0.0100 0.032 Uiso 1 1 calc R . .
C3 C 0.1765(4) 0.07721(16) 0.12962(17) 0.0307(6) Uani 1 1 d . . .
H3 H 0.1051 0.0281 0.1275 0.037 Uiso 1 1 calc R . .
C4 C 0.2654(4) 0.14739(18) 0.19907(16) 0.0338(7) Uani 1 1 d . . .
H4 H 0.2643 0.1536 0.2518 0.041 Uiso 1 1 calc R . .
C5 C 0.3565(3) 0.20674(16) 0.17620(16) 0.0297(6) Uani 1 1 d . . .
H5 H 0.4272 0.2597 0.2107 0.036 Uiso 1 1 calc R . .
C6 C -0.2035(3) 0.18880(15) 0.19443(15) 0.0237(5) Uani 1 1 d . . .
H6 H -0.2403 0.1624 0.2269 0.028 Uiso 1 1 calc R . .
C7 C -0.2545(3) 0.14615(15) 0.11189(16) 0.0248(5) Uani 1 1 d . . .
H7 H -0.3298 0.0924 0.0891 0.030 Uiso 1 1 calc R . .
C8 C -0.1932(3) 0.18362(15) 0.06308(15) 0.0243(5) Uani 1 1 d . . .
H8 H -0.2279 0.1555 0.0073 0.029 Uiso 1 1 calc R . .
C9 C -0.0797(3) 0.26334(14) 0.09797(14) 0.0199(5) Uani 1 1 d . . .
H9 H -0.0368 0.2884 0.0653 0.024 Uiso 1 1 calc R . .
C10 C -0.0293(3) 0.30609(14) 0.18105(13) 0.0188(5) Uani 1 1 d . . .
H10 H 0.0508 0.3587 0.2039 0.023 Uiso 1 1 calc R . .
C11 C -0.0989(3) 0.26987(15) 0.22986(14) 0.0220(5) Uani 1 1 d . . .
C12 C 0.0651(4) 0.38589(16) 0.34908(14) 0.0292(6) Uani 1 1 d . . .
H12 H 0.1760 0.3852 0.3201 0.035 Uiso 1 1 calc R . .
C13 C 0.1293(5) 0.3942(2) 0.43144(16) 0.0414(7) Uani 1 1 d . . .
H13A H 0.2042 0.4502 0.4633 0.050 Uiso 1 1 calc R . .
H13B H 0.0167 0.3888 0.4571 0.050 Uiso 1 1 calc R . .
C14 C 0.2465(4) 0.3312(2) 0.43266(17) 0.0412(7) Uani 1 1 d . . .
H14A H 0.2586 0.3337 0.4865 0.049 Uiso 1 1 calc R . .
H14B H 0.1773 0.2754 0.3958 0.049 Uiso 1 1 calc R . .
C15 C 0.4398(4) 0.3418(2) 0.41066(18) 0.0408(7) Uani 1 1 d . . .
H15A H 0.5108 0.3971 0.4479 0.049 Uiso 1 1 calc R . .
H15B H 0.4290 0.3395 0.3569 0.049 Uiso 1 1 calc R . .
C16 C 0.5499(5) 0.2768(2) 0.41204(19) 0.0478(8) Uani 1 1 d . . .
H16A H 0.6746 0.2869 0.3971 0.072 Uiso 1 1 calc R . .
H16B H 0.4820 0.2219 0.3745 0.072 Uiso 1 1 calc R . .
H16C H 0.5641 0.2796 0.4654 0.072 Uiso 1 1 calc R . .
O1 O -0.0633(3) 0.30600(11) 0.30971(10) 0.0287(4) Uani 1 1 d . . .
Ru1 Ru 0.05468(2) 0.183363(10) 0.138204(10) 0.01489(6) Uani 1 1 d . . .
F1 F 0.3393(2) 0.91045(10) 0.14125(9) 0.0356(4) Uani 1 1 d . . .
F2 F 0.5519(2) 1.02896(9) 0.20849(9) 0.0405(4) Uani 1 1 d . . .
F3 F 0.7802(2) 0.96695(10) 0.14415(10) 0.0386(4) Uani 1 1 d . . .
F4 F 0.5676(2) 0.84834(8) 0.07746(9) 0.0315(3) Uani 1 1 d . . .
F5 F 0.5106(2) 0.96598(9) 0.07423(9) 0.0317(4) Uani 1 1 d . . .
F6 F 0.6084(2) 0.91061(9) 0.21141(9) 0.0312(3) Uani 1 1 d . . .
P2 P 0.56038(8) 0.93902(4) 0.14343(4) 0.02015(14) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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
C17 C18 1.518(4) . ?
C17 C12 1.528(3) . ?
C18 C19 1.520(4) . ?
C19 C20 1.511(4) . ?
C21 C22 1.420(4) . ?
C21 C25 1.420(3) . ?
C21 Ru2 2.185(2) . ?
C22 C23 1.411(4) . ?
C22 Ru2 2.182(2) . ?
C23 C24 1.406(3) . ?
C23 Ru2 2.183(2) . ?
C24 C25 1.423(3) . ?
C24 Ru2 2.177(2) . ?
C25 Ru2 2.186(2) . ?
C26 C27 1.406(3) . ?
C26 C31 1.412(3) . ?
C26 Ru2 2.209(2) . ?
C27 C28 1.405(4) . ?
C27 Ru2 2.205(2) . ?
C28 C29 1.404(4) . ?
C28 Ru2 2.217(2) . ?
C29 C30 1.411(3) . ?
C29 Ru2 2.208(2) . ?
C30 C31 1.418(3) . ?
C30 Ru2 2.218(2) . ?
C31 O2A 1.351(4) . ?
C31 O2B 1.366(5) . ?
C31 Ru2 2.261(2) . ?
C34 C33B 1.458(5) . ?
C34 C35 1.522(3) . ?
C34 C33A 1.602(5) . ?
C35 C36 1.507(4) . ?
C32A O2A 1.469(5) . ?
C32A C33A 1.523(5) . ?
C32A C37A 1.523(7) . ?
C37A C38A 1.511(7) . ?
C38A C39A 1.532(8) . ?
C39A C40A 1.494(11) . ?
C32B O2B 1.462(7) . ?
C32B C37B 1.517(7) . ?
C32B C33B 1.512(5) . ?
C37B C38B 1.519(9) . ?
C38B C39B 1.534(11) . ?
C39B C40B 1.507(10) . ?
F7 P1 1.6089(14) . ?
F8 P1 1.5852(18) . ?
F9 P1 1.5957(17) . ?
F10 P1 1.5976(19) . ?
F11 P1 1.5853(16) . ?
F12 P1 1.5923(17) . ?
C1 C2 1.405(4) . ?
C1 C5 1.414(4) . ?
C1 Ru1 2.176(2) . ?
C2 C3 1.414(4) . ?
C2 Ru1 2.182(2) . ?
C3 C4 1.416(4) . ?
C3 Ru1 2.177(2) . ?
C4 C5 1.417(4) . ?
C4 Ru1 2.171(2) . ?
C5 Ru1 2.177(2) . ?
C6 C7 1.406(4) . ?
C6 C11 1.409(4) . ?
C6 Ru1 2.204(2) . ?
C7 C8 1.412(4) . ?
C7 Ru1 2.205(2) . ?
C8 C9 1.415(3) . ?
C8 Ru1 2.206(2) . ?
C9 C10 1.415(3) . ?
C9 Ru1 2.196(2) . ?
C10 C11 1.416(3) . ?
C10 Ru1 2.217(2) . ?
C11 O1 1.351(3) . ?
C11 Ru1 2.270(2) . ?
C12 O1 1.466(3) . ?
C12 C13 1.523(3) . ?
C13 C14 1.520(4) . ?
C14 C15 1.497(4) . ?
C15 C16 1.520(4) . ?
F1 P2 1.6056(16) . ?
F2 P2 1.5907(15) . ?
F3 P2 1.5996(16) . ?
F4 P2 1.6040(14) . ?
F5 P2 1.6042(15) . ?
F6 P2 1.5983(15) . ?

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
C18 C17 C12 111.8(2) . . ?
C17 C18 C19 112.8(2) . . ?
C20 C19 C18 112.4(3) . . ?
C22 C21 C25 107.9(2) . . ?
C22 C21 Ru2 70.92(13) . . ?
C25 C21 Ru2 71.07(12) . . ?
C23 C22 C21 108.1(2) . . ?
C23 C22 Ru2 71.18(13) . . ?
C21 C22 Ru2 71.13(13) . . ?
C24 C23 C22 108.2(2) . . ?
C24 C23 Ru2 70.98(13) . . ?
C22 C23 Ru2 71.10(13) . . ?
C23 C24 C25 108.5(2) . . ?
C23 C24 Ru2 71.40(14) . . ?
C25 C24 Ru2 71.28(13) . . ?
C21 C25 C24 107.4(2) . . ?
C21 C25 Ru2 71.00(13) . . ?
C24 C25 Ru2 70.64(13) . . ?
C27 C26 C31 121.2(2) . . ?
C27 C26 Ru2 71.26(14) . . ?
C31 C26 Ru2 73.60(14) . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 Ru2 71.92(14) . . ?
C26 C27 Ru2 71.58(14) . . ?
C29 C28 C27 119.3(2) . . ?
C29 C28 Ru2 71.16(13) . . ?
C27 C28 Ru2 71.02(13) . . ?
C28 C29 C30 121.2(2) . . ?
C28 C29 Ru2 71.84(13) . . ?
C30 C29 Ru2 71.80(12) . . ?
C29 C30 C31 119.6(2) . . ?
C29 C30 Ru2 71.02(12) . . ?
C31 C30 Ru2 73.21(12) . . ?
O2A C31 O2B 17.3(2) . . ?
O2A C31 C26 108.0(3) . . ?
O2B C31 C26 125.1(3) . . ?
O2A C31 C30 133.3(3) . . ?
O2B C31 C30 116.1(3) . . ?
C26 C31 C30 118.7(2) . . ?
O2A C31 Ru2 129.8(2) . . ?
O2B C31 Ru2 128.5(2) . . ?
C26 C31 Ru2 69.59(13) . . ?
C30 C31 Ru2 69.90(12) . . ?
C33B C34 C35 118.7(3) . . ?
C33B C34 C33A 20.9(2) . . ?
C35 C34 C33A 109.3(3) . . ?
C36 C35 C34 112.9(2) . . ?
O2A C32A C33A 103.7(4) . . ?
O2A C32A C37A 108.2(4) . . ?
C33A C32A C37A 115.8(4) . . ?
C32A C33A C34 112.2(3) . . ?
C38A C37A C32A 113.4(4) . . ?
C37A C38A C39A 112.0(5) . . ?
C40A C39A C38A 114.3(7) . . ?
O2B C32B C37B 112.0(5) . . ?
O2B C32B C33B 105.2(4) . . ?
C37B C32B C33B 112.3(4) . . ?
C34 C33B C32B 115.8(4) . . ?
C32B C37B C38B 115.8(5) . . ?
C37B C38B C39B 111.9(6) . . ?
C40B C39B C38B 113.0(9) . . ?
C31 O2A C32A 115.0(3) . . ?
C31 O2B C32B 125.3(4) . . ?
F8 P1 F11 90.22(11) . . ?
F8 P1 F12 90.27(12) . . ?
F11 P1 F12 178.76(10) . . ?
F8 P1 F9 91.07(10) . . ?
F11 P1 F9 90.78(10) . . ?
F12 P1 F9 90.35(10) . . ?
F8 P1 F10 178.78(11) . . ?
F11 P1 F10 89.61(12) . . ?
F12 P1 F10 89.88(13) . . ?
F9 P1 F10 90.13(11) . . ?
F8 P1 F7 89.64(9) . . ?
F11 P1 F7 89.80(8) . . ?
F12 P1 F7 89.06(9) . . ?
F9 P1 F7 179.07(10) . . ?
F10 P1 F7 89.15(9) . . ?
C24 Ru2 C22 63.11(10) . . ?
C24 Ru2 C23 37.62(9) . . ?
C22 Ru2 C23 37.72(10) . . ?
C24 Ru2 C21 63.37(9) . . ?
C22 Ru2 C21 37.95(9) . . ?
C23 Ru2 C21 63.31(9) . . ?
C24 Ru2 C25 38.07(9) . . ?
C22 Ru2 C25 63.44(9) . . ?
C23 Ru2 C25 63.39(9) . . ?
C21 Ru2 C25 37.93(9) . . ?
C24 Ru2 C27 158.55(9) . . ?
C22 Ru2 C27 107.68(9) . . ?
C23 Ru2 C27 123.17(9) . . ?
C21 Ru2 C27 122.53(10) . . ?
C25 Ru2 C27 157.94(9) . . ?
C24 Ru2 C29 109.88(9) . . ?
C22 Ru2 C29 147.68(9) . . ?
C23 Ru2 C29 116.63(9) . . ?
C21 Ru2 C29 169.88(9) . . ?
C25 Ru2 C29 132.13(9) . . ?
C27 Ru2 C29 66.65(10) . . ?
C24 Ru2 C26 163.94(9) . . ?
C22 Ru2 C26 117.26(10) . . ?
C23 Ru2 C26 151.15(10) . . ?
C21 Ru2 C26 106.31(9) . . ?
C25 Ru2 C26 126.27(9) . . ?
C27 Ru2 C26 37.16(9) . . ?
C29 Ru2 C26 78.44(9) . . ?
C24 Ru2 C28 128.22(9) . . ?
C22 Ru2 C28 119.96(9) . . ?
C23 Ru2 C28 109.47(9) . . ?
C21 Ru2 C28 153.06(9) . . ?
C25 Ru2 C28 165.00(10) . . ?
C27 Ru2 C28 37.05(10) . . ?
C29 Ru2 C28 37.00(9) . . ?
C26 Ru2 C28 66.70(9) . . ?
C24 Ru2 C30 111.20(9) . . ?
C22 Ru2 C30 172.54(9) . . ?
C23 Ru2 C30 140.24(10) . . ?
C21 Ru2 C30 136.04(9) . . ?
C25 Ru2 C30 109.11(9) . . ?
C27 Ru2 C30 79.32(9) . . ?
C29 Ru2 C30 37.18(8) . . ?
C26 Ru2 C30 66.71(9) . . ?
C28 Ru2 C30 67.15(8) . . ?
C24 Ru2 C31 132.83(9) . . ?
C22 Ru2 C31 143.12(10) . . ?
C23 Ru2 C31 170.11(9) . . ?
C21 Ru2 C31 112.00(9) . . ?
C25 Ru2 C31 107.33(9) . . ?
C27 Ru2 C31 66.71(9) . . ?
C29 Ru2 C31 66.30(8) . . ?
C26 Ru2 C31 36.81(9) . . ?
C28 Ru2 C31 78.68(8) . . ?
C30 Ru2 C31 36.88(9) . . ?
C2 C1 C5 108.5(2) . . ?
C2 C1 Ru1 71.45(14) . . ?
C5 C1 Ru1 71.07(14) . . ?
C1 C2 C3 108.2(2) . . ?
C1 C2 Ru1 70.94(13) . . ?
C3 C2 Ru1 70.86(14) . . ?
C2 C3 C4 107.7(2) . . ?
C2 C3 Ru1 71.29(13) . . ?
C4 C3 Ru1 70.78(14) . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Ru1 71.20(14) . . ?
C5 C4 Ru1 71.18(14) . . ?
C1 C5 C4 107.5(2) . . ?
C1 C5 Ru1 71.01(13) . . ?
C4 C5 Ru1 70.77(14) . . ?
C7 C6 C11 121.2(2) . . ?
C7 C6 Ru1 71.42(14) . . ?
C11 C6 Ru1 74.19(14) . . ?
C6 C7 C8 119.6(2) . . ?
C6 C7 Ru1 71.39(13) . . ?
C8 C7 Ru1 71.36(14) . . ?
C7 C8 C9 119.4(2) . . ?
C7 C8 Ru1 71.29(13) . . ?
C9 C8 Ru1 70.87(13) . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 Ru1 71.63(13) . . ?
C10 C9 Ru1 72.11(13) . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 Ru1 70.50(13) . . ?
C11 C10 Ru1 73.66(13) . . ?
O1 C11 C6 116.3(2) . . ?
O1 C11 C10 124.4(2) . . ?
C6 C11 C10 119.2(2) . . ?
O1 C11 Ru1 130.71(16) . . ?
C6 C11 Ru1 69.14(13) . . ?
C10 C11 Ru1 69.59(13) . . ?
O1 C12 C13 104.9(2) . . ?
O1 C12 C17 109.8(2) . . ?
C13 C12 C17 112.8(2) . . ?
C14 C13 C12 114.5(2) . . ?
C15 C14 C13 115.4(3) . . ?
C14 C15 C16 113.2(3) . . ?
C11 O1 C12 118.41(19) . . ?
C4 Ru1 C1 63.38(10) . . ?
C4 Ru1 C3 38.02(10) . . ?
C1 Ru1 C3 63.27(10) . . ?
C4 Ru1 C5 38.05(11) . . ?
C1 Ru1 C5 37.92(10) . . ?
C3 Ru1 C5 63.61(10) . . ?
C4 Ru1 C2 63.33(10) . . ?
C1 Ru1 C2 37.61(9) . . ?
C3 Ru1 C2 37.85(10) . . ?
C5 Ru1 C2 63.30(9) . . ?
C4 Ru1 C9 158.19(10) . . ?
C1 Ru1 C9 107.41(9) . . ?
C3 Ru1 C9 158.15(10) . . ?
C5 Ru1 C9 122.43(10) . . ?
C2 Ru1 C9 122.64(9) . . ?
C4 Ru1 C6 109.78(10) . . ?
C1 Ru1 C6 173.14(9) . . ?
C3 Ru1 C6 111.33(10) . . ?
C5 Ru1 C6 136.74(10) . . ?
C2 Ru1 C6 140.31(10) . . ?
C9 Ru1 C6 79.14(9) . . ?
C4 Ru1 C7 131.62(11) . . ?
C1 Ru1 C7 146.90(10) . . ?
C3 Ru1 C7 108.76(9) . . ?
C5 Ru1 C7 169.61(10) . . ?
C2 Ru1 C7 115.65(9) . . ?
C9 Ru1 C7 67.39(9) . . ?
C6 Ru1 C7 37.19(10) . . ?
C4 Ru1 C8 164.25(10) . . ?
C1 Ru1 C8 119.34(10) . . ?
C3 Ru1 C8 127.28(10) . . ?
C5 Ru1 C8 152.77(11) . . ?
C2 Ru1 C8 108.49(9) . . ?
C9 Ru1 C8 37.50(9) . . ?
C6 Ru1 C8 67.08(9) . . ?
C7 Ru1 C8 37.35(9) . . ?
C4 Ru1 C10 126.48(10) . . ?
C1 Ru1 C10 117.01(9) . . ?
C3 Ru1 C10 164.10(10) . . ?
C5 Ru1 C10 106.15(9) . . ?
C2 Ru1 C10 150.72(10) . . ?
C9 Ru1 C10 37.39(8) . . ?
C6 Ru1 C10 66.87(9) . . ?
C7 Ru1 C10 79.63(9) . . ?
C8 Ru1 C10 67.56(8) . . ?
C4 Ru1 C11 108.40(9) . . ?
C1 Ru1 C11 143.74(9) . . ?
C3 Ru1 C11 133.34(10) . . ?
C5 Ru1 C11 112.90(9) . . ?
C2 Ru1 C11 170.99(9) . . ?
C9 Ru1 C11 66.38(9) . . ?
C6 Ru1 C11 36.66(9) . . ?
C7 Ru1 C11 66.45(9) . . ?
C8 Ru1 C11 78.61(9) . . ?
C10 Ru1 C11 36.76(9) . . ?
F2 P2 F6 90.34(9) . . ?
F2 P2 F3 90.27(10) . . ?
F6 P2 F3 90.27(8) . . ?
F2 P2 F4 179.58(9) . . ?
F6 P2 F4 89.96(8) . . ?
F3 P2 F4 90.02(9) . . ?
F2 P2 F5 90.51(8) . . ?
F6 P2 F5 179.05(8) . . ?
F3 P2 F5 90.17(8) . . ?
F4 P2 F5 89.18(8) . . ?
F2 P2 F1 90.29(9) . . ?
F6 P2 F1 90.42(9) . . ?
F3 P2 F1 179.11(9) . . ?
F4 P2 F1 89.42(8) . . ?
F5 P2 F1 89.14(9) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.069
