# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_CpRuBuPF6
_database_code_depnum_ccdc_archive 'CCDC 1013743'
_audit_update_record             
;
2014-07-12 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H19 Ru, F6 P'
_chemical_formula_sum            'C15 H19 F6 P Ru'
_chemical_formula_weight         445.34

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'
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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.6403(10)
_cell_length_b                   9.1602(12)
_cell_length_c                   23.401(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.800(4)
_cell_angle_gamma                90.00
_cell_volume                     1550.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5358
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.57
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7909
_exptl_absorpt_correction_T_max  0.8918
_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            8011
_diffrn_reflns_av_R_equivalents  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3163
_reflns_number_gt                2880
_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)+(0.0144P)²+4.6543P] 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         3163
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_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
C1 C 0.6630(4) 0.3318(3) 0.91417(14) 0.0199(6) Uani 1 1 d . . .
H1 H 0.5752 0.3966 0.8838 0.024 Uiso 1 1 calc R . .
C2 C 0.8048(4) 0.3785(4) 0.96636(15) 0.0290(7) Uani 1 1 d . . .
H2 H 0.8348 0.4821 0.9792 0.035 Uiso 1 1 calc R . .
C3 C 0.8906(4) 0.2538(5) 0.99877(14) 0.0346(9) Uani 1 1 d . . .
H3 H 0.9914 0.2534 1.0386 0.041 Uiso 1 1 calc R . .
C4 C 0.8018(4) 0.1293(4) 0.96641(16) 0.0306(8) Uani 1 1 d . . .
H4 H 0.8290 0.0255 0.9795 0.037 Uiso 1 1 calc R . .
C5 C 0.6608(4) 0.1774(3) 0.91413(14) 0.0213(6) Uani 1 1 d . . .
H5 H 0.5711 0.1138 0.8838 0.026 Uiso 1 1 calc R . .
C6 C 0.9554(4) 0.3411(3) 0.82518(12) 0.0169(6) Uani 1 1 d . . .
C7 C 1.0980(4) 0.4004(3) 0.87510(13) 0.0187(6) Uani 1 1 d . . .
H7 H 1.0970 0.5073 0.8837 0.022 Uiso 1 1 calc R . .
C8 C 1.2183(4) 0.3080(4) 0.91889(13) 0.0215(6) Uani 1 1 d . . .
H8 H 1.3006 0.3509 0.9575 0.026 Uiso 1 1 calc R . .
C9 C 1.1983(4) 0.1558(4) 0.91328(14) 0.0230(6) Uani 1 1 d . . .
H9 H 1.2665 0.0917 0.9479 0.028 Uiso 1 1 calc R . .
C10 C 1.0583(4) 0.0961(3) 0.86414(14) 0.0226(6) Uani 1 1 d . . .
H10 H 1.0289 -0.0102 0.8645 0.027 Uiso 1 1 calc R . .
C11 C 0.9379(4) 0.1867(3) 0.82061(12) 0.0180(6) Uani 1 1 d . . .
H11 H 0.8253 0.1433 0.7907 0.022 Uiso 1 1 calc R . .
C12 C 0.8262(4) 0.4391(3) 0.77838(13) 0.0223(6) Uani 1 1 d . . .
H12A H 0.6986 0.4022 0.7701 0.027 Uiso 1 1 calc R . .
H12B H 0.8568 0.4300 0.7405 0.027 Uiso 1 1 calc R . .
C13 C 0.8280(4) 0.6013(3) 0.79406(14) 0.0243(6) Uani 1 1 d . . .
H13A H 0.8046 0.6121 0.8331 0.029 Uiso 1 1 calc R . .
H13B H 0.9519 0.6421 0.7989 0.029 Uiso 1 1 calc R . .
C14 C 0.6854(4) 0.6862(3) 0.74652(13) 0.0224(6) Uani 1 1 d . . .
H14A H 0.5607 0.6543 0.7456 0.027 Uiso 1 1 calc R . .
H14B H 0.6982 0.6646 0.7066 0.027 Uiso 1 1 calc R . .
C15 C 0.7032(4) 0.8503(4) 0.75764(15) 0.0264(7) Uani 1 1 d . . .
H15A H 0.6702 0.8742 0.7937 0.040 Uiso 1 1 calc R . .
H15B H 0.6199 0.9017 0.7227 0.040 Uiso 1 1 calc R . .
H15C H 0.8310 0.8805 0.7637 0.040 Uiso 1 1 calc R . .
F1 F 0.2280(2) 0.7639(2) 0.88476(9) 0.0268(4) Uani 1 1 d . . .
F2 F 0.6671(2) 0.7385(2) 0.91490(9) 0.0330(5) Uani 1 1 d . . .
F3 F 0.4783(3) 0.8625(2) 0.95472(8) 0.0273(4) Uani 1 1 d . . .
F4 F 0.4166(3) 0.6392(2) 0.84486(8) 0.0327(4) Uani 1 1 d . . .
F5 F 0.4428(3) 0.8847(2) 0.85538(8) 0.0306(4) Uani 1 1 d . . .
F6 F 0.4518(3) 0.61801(19) 0.94426(8) 0.0277(4) Uani 1 1 d . . .
P1 P 0.44775(9) 0.75129(8) 0.89974(3) 0.01361(15) Uani 1 1 d . . .
Ru1 Ru 0.92800(3) 0.25168(2) 0.910184(9) 0.01036(7) 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
C1 C2 1.412(4) . ?
C1 C5 1.414(4) . ?
C1 Ru1 2.184(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.411(5) . ?
C2 Ru1 2.182(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.415(5) . ?
C3 Ru1 2.182(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.415(4) . ?
C4 Ru1 2.176(3) . ?
C4 H4 1.0000 . ?
C5 Ru1 2.182(3) . ?
C5 H5 1.0000 . ?
C6 C11 1.421(4) . ?
C6 C7 1.423(4) . ?
C6 C12 1.511(4) . ?
C6 Ru1 2.223(3) . ?
C7 C8 1.416(4) . ?
C7 Ru1 2.214(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.404(5) . ?
C8 Ru1 2.222(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.405(4) . ?
C9 Ru1 2.223(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.403(4) . ?
C10 Ru1 2.208(3) . ?
C10 H10 1.0000 . ?
C11 Ru1 2.204(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.529(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.499(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F1 P1 1.6050(18) . ?
F2 P1 1.6018(18) . ?
F3 P1 1.5979(18) . ?
F4 P1 1.6009(18) . ?
F5 P1 1.5963(18) . ?
F6 P1 1.5986(18) . ?

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 C1 C5 108.0(3) . . ?
C2 C1 Ru1 71.06(16) . . ?
C5 C1 Ru1 71.02(16) . . ?
C2 C1 H1 126.0 . . ?
C5 C1 H1 126.0 . . ?
Ru1 C1 H1 126.0 . . ?
C3 C2 C1 108.3(3) . . ?
C3 C2 Ru1 71.13(18) . . ?
C1 C2 Ru1 71.18(17) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Ru1 C2 H2 125.8 . . ?
C2 C3 C4 107.8(3) . . ?
C2 C3 Ru1 71.15(17) . . ?
C4 C3 Ru1 70.82(17) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Ru1 C3 H3 126.1 . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 Ru1 71.29(18) . . ?
C5 C4 Ru1 71.27(17) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Ru1 C4 H4 125.9 . . ?
C1 C5 C4 107.8(3) . . ?
C1 C5 Ru1 71.18(16) . . ?
C4 C5 Ru1 70.83(16) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Ru1 C5 H5 126.1 . . ?
C11 C6 C7 118.0(3) . . ?
C11 C6 C12 120.9(3) . . ?
C7 C6 C12 121.1(3) . . ?
C11 C6 Ru1 70.55(16) . . ?
C7 C6 Ru1 70.97(15) . . ?
C12 C6 Ru1 129.78(19) . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 Ru1 71.69(16) . . ?
C6 C7 Ru1 71.62(15) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
Ru1 C7 H7 119.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 Ru1 71.65(16) . . ?
C7 C8 Ru1 71.09(16) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
Ru1 C8 H8 119.5 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 Ru1 71.53(16) . . ?
C10 C9 Ru1 70.93(16) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
Ru1 C9 H9 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 Ru1 71.28(16) . . ?
C9 C10 Ru1 72.12(16) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
Ru1 C10 H10 119.1 . . ?
C10 C11 C6 120.7(3) . . ?
C10 C11 Ru1 71.63(16) . . ?
C6 C11 Ru1 71.99(16) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
Ru1 C11 H11 119.2 . . ?
C6 C12 C13 116.7(3) . . ?
C6 C12 H12A 108.1 . . ?
C13 C12 H12A 108.1 . . ?
C6 C12 H12B 108.1 . . ?
C13 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C14 C13 C12 112.2(3) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 112.4(3) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F5 P1 F3 90.13(11) . . ?
F5 P1 F6 179.71(12) . . ?
F3 P1 F6 89.71(10) . . ?
F5 P1 F4 90.17(11) . . ?
F3 P1 F4 179.67(11) . . ?
F6 P1 F4 89.99(11) . . ?
F5 P1 F2 90.19(11) . . ?
F3 P1 F2 89.85(10) . . ?
F6 P1 F2 90.06(11) . . ?
F4 P1 F2 90.29(11) . . ?
F5 P1 F1 89.96(10) . . ?
F3 P1 F1 90.07(10) . . ?
F6 P1 F1 89.79(10) . . ?
F4 P1 F1 89.79(10) . . ?
F2 P1 F1 179.82(12) . . ?
C4 Ru1 C5 37.90(12) . . ?
C4 Ru1 C3 37.89(14) . . ?
C5 Ru1 C3 63.37(12) . . ?
C4 Ru1 C2 63.17(14) . . ?
C5 Ru1 C2 63.20(12) . . ?
C3 Ru1 C2 37.72(14) . . ?
C4 Ru1 C1 63.24(12) . . ?
C5 Ru1 C1 37.81(11) . . ?
C3 Ru1 C1 63.22(12) . . ?
C2 Ru1 C1 37.75(11) . . ?
C4 Ru1 C11 126.44(13) . . ?
C5 Ru1 C11 106.00(11) . . ?
C3 Ru1 C11 164.00(14) . . ?
C2 Ru1 C11 150.53(12) . . ?
C1 Ru1 C11 116.62(11) . . ?
C4 Ru1 C10 108.66(13) . . ?
C5 Ru1 C10 113.25(12) . . ?
C3 Ru1 C10 133.38(13) . . ?
C2 Ru1 C10 170.95(13) . . ?
C1 Ru1 C10 143.90(12) . . ?
C11 Ru1 C10 37.10(11) . . ?
C4 Ru1 C7 165.50(13) . . ?
C5 Ru1 C7 151.16(11) . . ?
C3 Ru1 C7 128.23(13) . . ?
C2 Ru1 C7 108.33(12) . . ?
C1 Ru1 C7 118.14(11) . . ?
C11 Ru1 C7 67.00(11) . . ?
C10 Ru1 C7 78.79(11) . . ?
C4 Ru1 C8 133.47(12) . . ?
C5 Ru1 C8 171.34(11) . . ?
C3 Ru1 C8 110.08(11) . . ?
C2 Ru1 C8 115.65(12) . . ?
C1 Ru1 C8 146.09(12) . . ?
C11 Ru1 C8 79.08(11) . . ?
C10 Ru1 C8 66.47(12) . . ?
C7 Ru1 C8 37.22(11) . . ?
C4 Ru1 C6 156.77(12) . . ?
C5 Ru1 C6 120.80(11) . . ?
C3 Ru1 C6 157.81(14) . . ?
C2 Ru1 C6 121.75(13) . . ?
C1 Ru1 C6 105.68(11) . . ?
C11 Ru1 C6 37.46(11) . . ?
C10 Ru1 C6 67.29(11) . . ?
C7 Ru1 C6 37.42(10) . . ?
C8 Ru1 C6 67.50(10) . . ?
C4 Ru1 C9 111.39(12) . . ?
C5 Ru1 C9 138.37(12) . . ?
C3 Ru1 C9 112.15(12) . . ?
C2 Ru1 C9 140.09(12) . . ?
C1 Ru1 C9 174.55(11) . . ?
C11 Ru1 C9 66.92(11) . . ?
C10 Ru1 C9 36.95(12) . . ?
C7 Ru1 C9 66.76(11) . . ?
C8 Ru1 C9 36.82(12) . . ?
C6 Ru1 C9 79.65(10) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_CpRuetherPF6_RT
_database_code_depnum_ccdc_archive 'CCDC 1013744'
_audit_update_record             
;
2014-07-12 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H15 O2 Ru, F6 P'
_chemical_formula_sum            'C13 H15 F6 O2 P Ru'
_chemical_formula_weight         449.29

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           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.742(4)
_cell_length_b                   9.035(3)
_cell_length_c                   13.613(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1567.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    5752
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.48
_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4364
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293
_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            8253
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         26.73
_reflns_number_total             1775
_reflns_number_gt                1614
_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)+(0.0381P)²+1.2937P] 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         1775
_refine_ls_number_parameters     203
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.091
_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
C1 C 0.3657(7) 0.1712(9) 0.5089(5) 0.066(2) Uani 0.646(13) 1 d P . 1
H1A H 0.3318 0.1091 0.5586 0.079 Uiso 0.646(13) 1 calc PR . 1
C2 C 0.4248(5) 0.1161(14) 0.4258(5) 0.076(3) Uani 0.646(13) 1 d P . 1
H2A H 0.4411 0.0131 0.4092 0.092 Uiso 0.646(13) 1 calc PR . 1
C3 C 0.4590(7) 0.2500 0.3756(8) 0.078(4) Uani 0.646(13) 2 d SP . 1
H3A H 0.5016 0.2500 0.3157 0.094 Uiso 0.646(13) 2 calc SPR . 1
C4 C 0.1208(9) 0.2500 0.3888(10) 0.106(7) Uani 0.646(13) 2 d SPU . 1
H4A H 0.0869 0.2500 0.4534 0.127 Uiso 1 2 calc SR . 1
C5 C 0.1542(11) 0.1168(18) 0.3454(12) 0.129(9) Uani 0.646(13) 1 d PU . 1
H5A H 0.1436 0.0224 0.3794 0.155 Uiso 0.646(13) 1 calc PR . 1
C6 C 0.2094(12) 0.1219(12) 0.2631(12) 0.116(9) Uani 0.646(13) 1 d P . 1
H6A H 0.2418 0.0306 0.2388 0.139 Uiso 0.646(13) 1 calc PR . 1
C7 C 0.2382(16) 0.2500 0.2237(13) 0.083(7) Uani 0.646(13) 2 d SPU . 1
F1 F -0.0788(7) 0.2500 0.7102(10) 0.141(5) Uani 0.646(13) 2 d SPD . 1
F2 F 0.1590(6) 0.2500 0.6732(12) 0.164(5) Uani 0.646(13) 2 d SPD . 1
F3 F 0.0298(8) 0.1294(9) 0.6062(5) 0.136(3) Uani 0.646(13) 1 d PD . 1
F4 F 0.0497(8) 0.1137(10) 0.7630(8) 0.159(4) Uani 0.646(13) 1 d PD . 1
C10 C 0.360(2) 0.2500 0.522(2) 0.092(9) Uani 0.354(13) 2 d SPU . 2
H10A H 0.3228 0.2500 0.5851 0.111 Uiso 0.354(13) 2 calc SPR . 2
C11 C 0.3974(12) 0.132(2) 0.4725(16) 0.089(5) Uani 0.354(13) 1 d PU . 2
H11A H 0.3877 0.0293 0.4931 0.106 Uiso 0.354(13) 1 calc PR . 2
C12 C 0.4528(13) 0.1744(19) 0.3912(17) 0.089(5) Uani 0.354(13) 1 d PU . 2
H12A H 0.4911 0.1095 0.3461 0.106 Uiso 0.354(13) 1 calc PR . 2
C13 C 0.1283(17) 0.1678(18) 0.3807(14) 0.059(4) Uani 0.354(13) 1 d P . 2
H13A H 0.1043 0.1159 0.4398 0.071 Uiso 0.354(13) 1 calc PR . 2
C14 C 0.182(2) 0.083(3) 0.3044(19) 0.072(5) Uani 0.354(13) 1 d P . 2
H14A H 0.1929 -0.0247 0.3072 0.087 Uiso 0.354(13) 1 calc PR . 2
C15 C 0.2274(14) 0.176(2) 0.2318(12) 0.063(7) Uani 0.354(13) 1 d PU . 2
F5 F -0.060(2) 0.2500 0.649(2) 0.190(14) Uani 0.354(13) 2 d SPD . 2
F6 F 0.1605(18) 0.2500 0.732(2) 0.227(16) Uani 0.354(13) 2 d SPD . 2
F7 F 0.0147(18) 0.166(2) 0.7787(15) 0.215(10) Uani 0.354(13) 1 d PD . 2
F8 F 0.0739(17) 0.1214(19) 0.6370(15) 0.227(11) Uani 0.354(13) 1 d PD . 2
C8 C 0.3391(5) 0.2500 0.0813(5) 0.111(2) Uani 1 2 d S . .
H8A H 0.4139 0.2679 0.0753 0.133 Uiso 0.50 1 calc PR . .
H8B H 0.3206 0.1459 0.0835 0.133 Uiso 0.50 1 calc PR . .
C9 C 0.2145(5) 0.2500 -0.0428(5) 0.103(2) Uani 1 2 d S . .
H9A H 0.2562 0.2358 -0.1008 0.154 Uiso 0.50 1 calc PR . .
H9B H 0.1498 0.2978 -0.0602 0.154 Uiso 0.50 1 calc PR . .
H9C H 0.1997 0.1558 -0.0133 0.154 Uiso 0.50 1 calc PR . .
O1 O 0.2821(5) 0.1536(7) 0.1444(4) 0.0935(18) Uani 0.50 1 d P . .
O2 O 0.2725(5) 0.1567(7) 0.0276(4) 0.1002(18) Uani 0.50 1 d P . .
P3 P 0.04444(10) 0.2500 0.69300(9) 0.0665(3) Uani 1 2 d S . .
Ru1 Ru 0.29136(2) 0.2500 0.37612(2) 0.05111(14) Uani 1 2 d S . .


_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
C1 C1 1.424(16) 7_565 ?
C1 C2 1.447(10) . ?
C1 Ru1 2.161(7) . ?
C1 H1A 0.9800 . ?
C2 C3 1.456(12) . ?
C2 Ru1 2.193(7) . ?
C2 H2A 0.9800 . ?
C3 C2 1.456(12) 7_565 ?
C3 Ru1 2.136(9) . ?
C3 H3A 0.9800 . ?
C4 C5 1.407(19) 7_565 ?
C4 C5 1.407(19) . ?
C4 Ru1 2.180(12) . ?
C4 H4A 0.9800 . ?
C5 C6 1.32(2) . ?
C5 Ru1 2.163(12) . ?
C5 H5A 0.9800 . ?
C6 C7 1.328(16) . ?
C6 Ru1 2.191(13) . ?
C6 H6A 0.9800 . ?
C7 C6 1.328(16) 7_565 ?
C7 O1 1.495(17) 7_565 ?
C7 O1 1.495(17) . ?
C7 Ru1 2.183(18) . ?
F1 P3 1.588(8) . ?
F2 P3 1.485(7) . ?
F3 P3 1.618(7) . ?
F4 P3 1.559(8) . ?
C10 C11 1.35(3) 7_565 ?
C10 C11 1.35(3) . ?
C10 Ru1 2.17(2) . ?
C10 H10A 0.9800 . ?
C11 C12 1.37(3) . ?
C11 Ru1 2.163(15) . ?
C11 H11A 0.9800 . ?
C12 C12 1.37(3) 7_565 ?
C12 Ru1 2.177(16) . ?
C12 H12A 0.9800 . ?
C13 C14 1.46(3) . ?
C13 C13 1.49(3) 7_565 ?
C13 Ru1 2.21(2) . ?
C13 H13A 0.9800 . ?
C14 C15 1.42(3) . ?
C14 Ru1 2.27(3) . ?
C14 H14A 0.9800 . ?
C15 C15 1.34(4) 7_565 ?
C15 Ru1 2.231(15) . ?
F5 P3 1.455(18) . ?
F6 P3 1.569(18) . ?
F7 P3 1.444(19) . ?
F7 F7 1.52(4) 7_565 ?
F8 P3 1.439(13) . ?
C8 O2 1.402(8) 7_565 ?
C8 O1 1.423(8) 7_565 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O2 1.474(7) 7_565 ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
O1 O1 1.742(13) 7_565 ?
O2 O2 1.685(13) 7_565 ?
P3 F8 1.439(13) 7_565 ?
P3 F7 1.444(19) 7_565 ?
P3 F4 1.559(8) 7_565 ?
P3 F3 1.618(7) 7_565 ?
Ru1 C1 2.161(7) 7_565 ?
Ru1 C5 2.163(12) 7_565 ?
Ru1 C11 2.163(15) 7_565 ?
Ru1 C12 2.177(16) 7_565 ?

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 C1 C2 110.1(7) 7_565 . ?
C1 C1 Ru1 70.8(2) 7_565 . ?
C2 C1 Ru1 71.8(4) . . ?
C1 C1 H1A 124.9 7_565 . ?
C2 C1 H1A 124.9 . . ?
Ru1 C1 H1A 124.9 . . ?
C1 C2 C3 103.7(10) . . ?
C1 C2 Ru1 69.4(4) . . ?
C3 C2 Ru1 68.2(5) . . ?
C1 C2 H2A 128.1 . . ?
C3 C2 H2A 128.1 . . ?
Ru1 C2 H2A 128.1 . . ?
C2 C3 C2 112.4(11) 7_565 . ?
C2 C3 Ru1 72.5(4) 7_565 . ?
C2 C3 Ru1 72.5(4) . . ?
C2 C3 H3A 123.8 7_565 . ?
C2 C3 H3A 123.8 . . ?
Ru1 C3 H3A 123.8 . . ?
C5 C4 C5 117.7(16) 7_565 . ?
C5 C4 Ru1 70.4(7) 7_565 . ?
C5 C4 Ru1 70.4(7) . . ?
C5 C4 H4A 120.7 7_565 . ?
C5 C4 H4A 120.7 . . ?
Ru1 C4 H4A 120.7 . . ?
C6 C5 C4 119.1(13) . . ?
C6 C5 Ru1 73.5(7) . . ?
C4 C5 Ru1 71.8(8) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
Ru1 C5 H5A 120.3 . . ?
C5 C6 C7 121.3(16) . . ?
C5 C6 Ru1 71.2(8) . . ?
C7 C6 Ru1 72.0(9) . . ?
C5 C6 H6A 118.7 . . ?
C7 C6 H6A 118.7 . . ?
Ru1 C6 H6A 118.7 . . ?
C6 C7 C6 121(2) 7_565 . ?
C6 C7 O1 83.5(9) 7_565 7_565 ?
C6 C7 O1 154.5(16) . 7_565 ?
C6 C7 O1 154.5(16) 7_565 . ?
C6 C7 O1 83.5(9) . . ?
O1 C7 O1 71.3(10) 7_565 . ?
C6 C7 Ru1 72.7(11) 7_565 . ?
C6 C7 Ru1 72.7(11) . . ?
O1 C7 Ru1 124.8(9) 7_565 . ?
O1 C7 Ru1 124.8(9) . . ?
C11 C10 C11 104(3) 7_565 . ?
C11 C10 Ru1 71.7(13) 7_565 . ?
C11 C10 Ru1 71.7(13) . . ?
C11 C10 H10A 127.5 7_565 . ?
C11 C10 H10A 127.5 . . ?
Ru1 C10 H10A 127.5 . . ?
C10 C11 C12 111.6(18) . . ?
C10 C11 Ru1 72.1(12) . . ?
C12 C11 Ru1 72.2(10) . . ?
C10 C11 H11A 124.2 . . ?
C12 C11 H11A 124.2 . . ?
Ru1 C11 H11A 124.2 . . ?
C11 C12 C12 106.2(10) . 7_565 ?
C11 C12 Ru1 71.1(10) . . ?
C12 C12 Ru1 71.7(4) 7_565 . ?
C11 C12 H12A 126.8 . . ?
C12 C12 H12A 126.8 7_565 . ?
Ru1 C12 H12A 126.8 . . ?
C14 C13 C13 121.7(16) . 7_565 ?
C14 C13 Ru1 73.4(17) . . ?
C13 C13 Ru1 70.3(4) 7_565 . ?
C14 C13 H13A 118.6 . . ?
C13 C13 H13A 118.6 7_565 . ?
Ru1 C13 H13A 118.6 . . ?
C15 C14 C13 112(2) . . ?
C15 C14 Ru1 70.0(14) . . ?
C13 C14 Ru1 68.5(16) . . ?
C15 C14 H14A 123.9 . . ?
C13 C14 H14A 123.9 . . ?
Ru1 C14 H14A 123.9 . . ?
C15 C15 C14 126.3(13) 7_565 . ?
C15 C15 Ru1 72.5(6) 7_565 . ?
C14 C15 Ru1 73.3(14) . . ?
P3 F7 F7 58.2(9) . 7_565 ?
O2 C8 O1 68.8(4) 7_565 7_565 ?
O2 C8 H8A 116.8 7_565 . ?
O1 C8 H8A 116.8 7_565 . ?
O2 C8 H8B 116.8 7_565 . ?
O1 C8 H8B 116.8 7_565 . ?
H8A C8 H8B 113.8 . . ?
O2 C9 H9A 109.5 7_565 . ?
O2 C9 H9B 109.5 7_565 . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 7_565 . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 O1 O1 54.4(5) . 7_565 ?
F8 P3 F8 107.6(18) 7_565 . ?
F8 P3 F7 94.1(10) 7_565 7_565 ?
F8 P3 F7 157.2(15) . 7_565 ?
F8 P3 F7 157.2(15) 7_565 . ?
F8 P3 F7 94.1(10) . . ?
F7 P3 F7 63.6(18) 7_565 . ?
F8 P3 F5 91.2(9) 7_565 . ?
F8 P3 F5 91.2(9) . . ?
F7 P3 F5 95.2(12) 7_565 . ?
F7 P3 F5 95.2(12) . . ?
F8 P3 F2 69.3(9) 7_565 . ?
F8 P3 F2 69.3(9) . . ?
F7 P3 F2 113.9(9) 7_565 . ?
F7 P3 F2 113.9(9) . . ?
F5 P3 F2 145.4(14) . . ?
F8 P3 F4 71.0(9) 7_565 7_565 ?
F8 P3 F4 161.9(9) . 7_565 ?
F7 P3 F4 25.9(8) 7_565 7_565 ?
F7 P3 F4 86.2(10) . 7_565 ?
F5 P3 F4 106.8(9) . 7_565 ?
F2 P3 F4 94.0(5) . 7_565 ?
F8 P3 F4 161.9(9) 7_565 . ?
F8 P3 F4 71.0(9) . . ?
F7 P3 F4 86.2(10) 7_565 . ?
F7 P3 F4 25.9(8) . . ?
F5 P3 F4 106.8(9) . . ?
F2 P3 F4 94.0(5) . . ?
F4 P3 F4 104.4(8) 7_565 . ?
F8 P3 F6 86.1(10) 7_565 . ?
F8 P3 F6 86.1(10) . . ?
F7 P3 F6 88.7(8) 7_565 . ?
F7 P3 F6 88.7(8) . . ?
F5 P3 F6 175.4(17) . . ?
F2 P3 F6 30.0(12) . . ?
F4 P3 F6 75.8(9) 7_565 . ?
F4 P3 F6 75.8(9) . . ?
F8 P3 F1 109.6(9) 7_565 . ?
F8 P3 F1 109.6(9) . . ?
F7 P3 F1 67.7(9) 7_565 . ?
F7 P3 F1 67.7(9) . . ?
F5 P3 F1 32.6(12) . . ?
F2 P3 F1 178.0(7) . . ?
F4 P3 F1 87.3(4) 7_565 . ?
F4 P3 F1 87.3(4) . . ?
F6 P3 F1 152.0(13) . . ?
F8 P3 F3 100.8(9) 7_565 . ?
F8 P3 F3 25.8(8) . . ?
F7 P3 F3 156.2(8) 7_565 . ?
F7 P3 F3 101.8(10) . . ?
F5 P3 F3 66.2(9) . . ?
F2 P3 F3 88.9(5) . . ?
F4 P3 F3 169.6(6) 7_565 . ?
F4 P3 F3 85.4(4) . . ?
F6 P3 F3 110.7(8) . . ?
F1 P3 F3 89.6(4) . . ?
F8 P3 F3 25.8(8) 7_565 7_565 ?
F8 P3 F3 100.8(9) . 7_565 ?
F7 P3 F3 101.8(10) 7_565 7_565 ?
F7 P3 F3 156.2(8) . 7_565 ?
F5 P3 F3 66.2(9) . 7_565 ?
F2 P3 F3 88.9(5) . 7_565 ?
F4 P3 F3 85.4(4) 7_565 7_565 ?
F4 P3 F3 169.6(6) . 7_565 ?
F6 P3 F3 110.7(8) . 7_565 ?
F1 P3 F3 89.6(4) . 7_565 ?
F3 P3 F3 84.7(6) . 7_565 ?
C3 Ru1 C1 64.2(4) . 7_565 ?
C3 Ru1 C1 64.2(4) . . ?
C1 Ru1 C1 38.5(4) 7_565 . ?
C3 Ru1 C5 143.8(5) . . ?
C1 Ru1 C5 134.4(5) 7_565 . ?
C1 Ru1 C5 109.4(5) . . ?
C3 Ru1 C5 143.8(5) . 7_565 ?
C1 Ru1 C5 109.4(5) 7_565 7_565 ?
C1 Ru1 C5 134.4(5) . 7_565 ?
C5 Ru1 C5 67.6(9) . 7_565 ?
C3 Ru1 C11 51.5(6) . 7_565 ?
C1 Ru1 C11 19.4(5) 7_565 7_565 ?
C1 Ru1 C11 51.7(6) . 7_565 ?
C5 Ru1 C11 153.6(7) . 7_565 ?
C5 Ru1 C11 110.4(6) 7_565 7_565 ?
C3 Ru1 C11 51.5(6) . . ?
C1 Ru1 C11 51.7(6) 7_565 . ?
C1 Ru1 C11 19.4(5) . . ?
C5 Ru1 C11 110.4(6) . . ?
C5 Ru1 C11 153.6(7) 7_565 . ?
C11 Ru1 C11 58.9(10) 7_565 . ?
C3 Ru1 C10 66.5(8) . . ?
C1 Ru1 C10 19.6(2) 7_565 . ?
C1 Ru1 C10 19.6(2) . . ?
C5 Ru1 C10 120.1(8) . . ?
C5 Ru1 C10 120.1(8) 7_565 . ?
C11 Ru1 C10 36.2(6) 7_565 . ?
C11 Ru1 C10 36.2(6) . . ?
C3 Ru1 C12 19.2(4) . 7_565 ?
C1 Ru1 C12 53.4(6) 7_565 7_565 ?
C1 Ru1 C12 67.0(7) . 7_565 ?
C5 Ru1 C12 163.0(6) . 7_565 ?
C5 Ru1 C12 127.4(7) 7_565 7_565 ?
C11 Ru1 C12 36.7(7) 7_565 7_565 ?
C11 Ru1 C12 60.4(8) . 7_565 ?
C10 Ru1 C12 62.2(10) . 7_565 ?
C3 Ru1 C12 19.2(4) . . ?
C1 Ru1 C12 67.0(7) 7_565 . ?
C1 Ru1 C12 53.4(6) . . ?
C5 Ru1 C12 127.4(7) . . ?
C5 Ru1 C12 163.0(6) 7_565 . ?
C11 Ru1 C12 60.4(8) 7_565 . ?
C11 Ru1 C12 36.7(7) . . ?
C10 Ru1 C12 62.2(10) . . ?
C12 Ru1 C12 36.6(9) 7_565 . ?
C3 Ru1 C4 175.7(5) . . ?
C1 Ru1 C4 111.8(4) 7_565 . ?
C1 Ru1 C4 111.8(4) . . ?
C5 Ru1 C4 37.8(5) . . ?
C5 Ru1 C4 37.8(5) 7_565 . ?
C11 Ru1 C4 125.1(6) 7_565 . ?
C11 Ru1 C4 125.1(6) . . ?
C10 Ru1 C4 109.2(9) . . ?
C12 Ru1 C4 159.1(5) 7_565 . ?
C12 Ru1 C4 159.1(5) . . ?
C3 Ru1 C7 107.9(6) . . ?
C1 Ru1 C7 158.6(3) 7_565 . ?
C1 Ru1 C7 158.6(3) . . ?
C5 Ru1 C7 64.2(6) . . ?
C5 Ru1 C7 64.2(6) 7_565 . ?
C11 Ru1 C7 140.4(7) 7_565 . ?
C11 Ru1 C7 140.4(7) . . ?
C10 Ru1 C7 174.4(10) . . ?
C12 Ru1 C7 112.5(8) 7_565 . ?
C12 Ru1 C7 112.5(8) . . ?
C4 Ru1 C7 76.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_cpruetherpf6
_database_code_depnum_ccdc_archive 'CCDC 1013745'
_audit_update_record             
;
2014-07-12 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H15 O2 Ru, F6 P'
_chemical_formula_sum            'C13 H15 F6 O2 P Ru'
_chemical_formula_weight         449.29

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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.367(4)
_cell_length_b                   8.8317(18)
_cell_length_c                   25.123(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 133.146(10)
_cell_angle_gamma                90.00
_cell_volume                     2973.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.54
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4204
_exptl_absorpt_correction_T_max  0.9297
_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            14283
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5246
_reflns_number_gt                5151
_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)+(0.0000P)²+1.3051P] 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         5246
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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 0.12954(3) 0.27447(3) 0.419609(18) 0.01502(9) Uani 1 1 d . . .
Ru2 Ru 0.37077(3) 0.25126(10) 0.291936(19) 0.01515(9) Uani 1 1 d . . .
P1 P 0.81828(9) 0.27221(12) 0.88766(7) 0.0214(3) Uani 1 1 d . . .
C15 C 0.5035(3) 0.1502(5) 0.3232(2) 0.0278(9) Uani 1 1 d . . .
H15 H 0.5510 0.0795 0.3650 0.033 Uiso 1 1 calc R . .
C14 C 0.5117(3) 0.3092(5) 0.3247(3) 0.0320(10) Uani 1 1 d . . .
H14 H 0.5660 0.3704 0.3687 0.038 Uiso 1 1 calc R . .
C16 C 0.4188(3) 0.1086(5) 0.2500(2) 0.0307(10) Uani 1 1 d . . .
H16 H 0.3957 0.0031 0.2309 0.037 Uiso 1 1 calc R . .
C17 C 0.3772(5) 0.2432(6) 0.2085(3) 0.0362(12) Uani 1 1 d . . .
H17 H 0.3186 0.2492 0.1546 0.043 Uiso 1 1 calc R . .
C18 C 0.4344(3) 0.3680(5) 0.2553(3) 0.0350(11) Uani 1 1 d . . .
H18 H 0.4243 0.4768 0.2405 0.042 Uiso 1 1 calc R . .
C19 C 0.3825(4) 0.3197(5) 0.3822(3) 0.0286(10) Uani 1 1 d . . .
H19 H 0.4481 0.3531 0.4299 0.034 Uiso 1 1 calc R . .
C22 C 0.2113(3) 0.2187(4) 0.2404(2) 0.0239(9) Uani 1 1 d . . .
C23 C 0.2375(3) 0.3749(4) 0.2551(2) 0.0233(9) Uani 1 1 d . . .
H23 H 0.2024 0.4481 0.2137 0.028 Uiso 1 1 calc R . .
C21 C 0.2744(3) 0.1113(4) 0.2967(2) 0.0241(9) Uani 1 1 d . . .
H21 H 0.2654 0.0010 0.2847 0.029 Uiso 1 1 calc R . .
C3 C 0.1220(4) 0.3099(6) 0.3305(2) 0.0350(11) Uani 1 1 d . . .
H3 H 0.1799 0.3310 0.3353 0.042 Uiso 1 1 calc R . .
C5 C -0.0015(3) 0.1854(5) 0.3142(2) 0.0289(9) Uani 1 1 d . . .
H5 H -0.0465 0.1036 0.3053 0.035 Uiso 1 1 calc R . .
C4 C 0.0831(3) 0.1654(5) 0.3235(2) 0.0339(11) Uani 1 1 d . . .
H4 H 0.1086 0.0665 0.3224 0.041 Uiso 1 1 calc R . .
C2 C 0.0623(3) 0.4179(4) 0.32546(19) 0.0289(9) Uani 1 1 d . . .
H2 H 0.0704 0.5302 0.3266 0.035 Uiso 1 1 calc R . .
C1 C -0.0140(3) 0.3420(5) 0.31573(19) 0.0266(9) Uani 1 1 d . . .
H1 H -0.0693 0.3913 0.3084 0.032 Uiso 1 1 calc R . .
C11 C 0.1366(3) 0.1583(4) 0.5012(2) 0.0241(9) Uani 1 1 d . . .
H11 H 0.0836 0.0843 0.4850 0.029 Uiso 1 1 calc R . .
C6 C 0.1219(4) 0.3162(5) 0.5025(2) 0.0254(9) Uani 1 1 d . . .
H6 H 0.0581 0.3524 0.4868 0.030 Uiso 1 1 calc R . .
C7 C 0.1873(3) 0.4207(4) 0.51196(18) 0.0246(9) Uani 1 1 d . . .
H7 H 0.1687 0.5303 0.5027 0.029 Uiso 1 1 calc R . .
C9 C 0.2867(3) 0.2173(4) 0.5238(2) 0.0174(9) Uani 1 1 d . . .
C8 C 0.2690(3) 0.3729(4) 0.52158(18) 0.0229(9) Uani 1 1 d . . .
H8 H 0.3075 0.4484 0.5194 0.027 Uiso 1 1 calc R . .
C10 C 0.2190(3) 0.1104(4) 0.51152(18) 0.0222(8) Uani 1 1 d . . .
H10 H 0.2227 0.0025 0.5015 0.027 Uiso 1 1 calc R . .
C12 C 0.4328(4) 0.2596(5) 0.5450(3) 0.0282(11) Uani 1 1 d . . .
H12A H 0.4794 0.2002 0.5459 0.034 Uiso 1 1 calc R . .
H12B H 0.3947 0.3279 0.5021 0.034 Uiso 1 1 calc R . .
C26 C -0.0487(3) 0.2969(5) 0.1234(2) 0.0291(9) Uani 1 1 d . . .
H26A H -0.0872 0.2201 0.0848 0.044 Uiso 1 1 calc R . .
H26B H -0.0942 0.3735 0.1150 0.044 Uiso 1 1 calc R . .
H26C H -0.0123 0.2487 0.1709 0.044 Uiso 1 1 calc R . .
C25 C 0.0687(4) 0.2640(4) 0.1142(3) 0.0294(11) Uani 1 1 d . . .
H25A H 0.1104 0.3195 0.1090 0.035 Uiso 1 1 calc R . .
H25B H 0.0186 0.2048 0.0690 0.035 Uiso 1 1 calc R . .
O1 O 0.36502(19) 0.1585(3) 0.53693(15) 0.0280(6) Uani 1 1 d . . .
O3 O 0.1309(2) 0.1619(3) 0.17524(14) 0.0292(7) Uani 1 1 d . . .
O2 O 0.48703(18) 0.3458(3) 0.60766(13) 0.0297(6) Uani 1 1 d . . .
O4 O 0.0202(2) 0.3670(3) 0.12245(14) 0.0297(7) Uani 1 1 d . . .
F1 F 0.8244(3) 0.2830(3) 0.95397(15) 0.0428(8) Uani 1 1 d . . .
F2 F 0.88586(19) 0.1226(3) 0.92360(14) 0.0402(6) Uani 1 1 d . . .
F4 F 0.75245(17) 0.4238(3) 0.85389(12) 0.0427(7) Uani 1 1 d . . .
F5 F 0.91645(19) 0.3733(3) 0.93361(17) 0.0575(8) Uani 1 1 d . . .
F3 F 0.8121(3) 0.2633(3) 0.8216(2) 0.0612(12) Uani 1 1 d . . .
F6 F 0.7206(2) 0.1726(4) 0.84466(16) 0.0544(8) Uani 1 1 d . . .
P2 P 0.31497(10) 0.76155(13) 0.43184(7) 0.0219(3) Uani 1 1 d . . .
F11 F 0.41276(18) 0.8611(3) 0.48821(13) 0.0422(7) Uani 1 1 d . . .
F8 F 0.3819(2) 0.6109(3) 0.46355(14) 0.0419(6) Uani 1 1 d . . .
F9 F 0.3267(2) 0.7790(3) 0.37446(16) 0.0396(7) Uani 1 1 d . . .
F12 F 0.2177(2) 0.6624(3) 0.37471(16) 0.0556(8) Uani 1 1 d . . .
F7 F 0.3055(3) 0.7457(3) 0.4897(2) 0.0523(10) Uani 1 1 d . . .
F10 F 0.24946(16) 0.9130(3) 0.40025(12) 0.0390(7) Uani 1 1 d . . .
C13 C 0.5497(4) 0.2563(5) 0.6723(3) 0.0288(11) Uani 1 1 d . . .
H13A H 0.5101 0.2140 0.6818 0.043 Uiso 1 1 calc R . .
H13B H 0.6031 0.3196 0.7136 0.043 Uiso 1 1 calc R . .
H13C H 0.5788 0.1736 0.6661 0.043 Uiso 1 1 calc R . .
C20 C 0.3589(3) 0.1614(5) 0.3671(2) 0.0239(9) Uani 1 1 d . . .
H20 H 0.4090 0.0854 0.4047 0.029 Uiso 1 1 calc R . .
C24 C 0.3215(3) 0.4222(4) 0.3256(2) 0.0245(8) Uani 1 1 d . . .
H24 H 0.3450 0.5291 0.3332 0.029 Uiso 1 1 calc R . .


_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 C4 2.161(4) . ?
Ru1 C1 2.169(4) . ?
Ru1 C5 2.170(4) . ?
Ru1 C3 2.170(4) . ?
Ru1 C2 2.175(3) . ?
Ru1 C7 2.193(3) . ?
Ru1 C6 2.212(3) . ?
Ru1 C11 2.214(4) . ?
Ru1 C8 2.215(4) . ?
Ru1 C10 2.223(4) . ?
Ru1 C9 2.259(4) . ?
Ru2 C14 2.175(4) . ?
Ru2 C15 2.176(4) . ?
Ru2 C18 2.179(4) . ?
Ru2 C16 2.179(4) . ?
Ru2 C17 2.181(4) . ?
Ru2 C20 2.192(4) . ?
Ru2 C24 2.206(4) . ?
Ru2 C19 2.210(4) . ?
Ru2 C23 2.224(4) . ?
Ru2 C21 2.228(4) . ?
Ru2 C22 2.270(4) . ?
P1 F6 1.584(3) . ?
P1 F3 1.586(3) . ?
P1 F5 1.592(3) . ?
P1 F1 1.594(3) . ?
P1 F2 1.603(2) . ?
P1 F4 1.604(3) . ?
C15 C14 1.410(6) . ?
C15 C16 1.423(6) . ?
C15 H15 1.0000 . ?
C14 C18 1.393(6) . ?
C14 H14 1.0000 . ?
C16 C17 1.412(7) . ?
C16 H16 1.0000 . ?
C17 C18 1.419(7) . ?
C17 H17 1.0000 . ?
C18 H18 1.0000 . ?
C19 C24 1.384(6) . ?
C19 C20 1.436(6) . ?
C19 H19 1.0000 . ?
C22 O3 1.344(5) . ?
C22 C21 1.415(6) . ?
C22 C23 1.424(5) . ?
C23 C24 1.398(5) . ?
C23 H23 1.0000 . ?
C21 C20 1.406(6) . ?
C21 H21 1.0000 . ?
C3 C2 1.393(6) . ?
C3 C4 1.414(7) . ?
C3 H3 1.0000 . ?
C5 C1 1.407(6) . ?
C5 C4 1.417(6) . ?
C5 H5 1.0000 . ?
C4 H4 1.0000 . ?
C2 C1 1.415(6) . ?
C2 H2 1.0000 . ?
C1 H1 1.0000 . ?
C11 C10 1.414(6) . ?
C11 C6 1.425(6) . ?
C11 H11 1.0000 . ?
C6 C7 1.400(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.411(5) . ?
C7 H7 1.0000 . ?
C9 O1 1.341(5) . ?
C9 C8 1.405(5) . ?
C9 C10 1.417(6) . ?
C8 H8 1.0000 . ?
C10 H10 1.0000 . ?
C12 O2 1.381(5) . ?
C12 O1 1.430(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C26 O4 1.424(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 O4 1.385(5) . ?
C25 O3 1.440(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
O2 C13 1.426(5) . ?
P2 F7 1.584(3) . ?
P2 F12 1.584(3) . ?
P2 F11 1.589(3) . ?
P2 F10 1.600(3) . ?
P2 F9 1.604(3) . ?
P2 F8 1.605(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 H20 1.0000 . ?
C24 H24 1.0000 . ?

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
C4 Ru1 C1 63.38(15) . . ?
C4 Ru1 C5 38.18(17) . . ?
C1 Ru1 C5 37.84(16) . . ?
C4 Ru1 C3 38.10(19) . . ?
C1 Ru1 C3 63.35(18) . . ?
C5 Ru1 C3 63.79(19) . . ?
C4 Ru1 C2 63.10(16) . . ?
C1 Ru1 C2 38.03(15) . . ?
C5 Ru1 C2 63.44(15) . . ?
C3 Ru1 C2 37.40(16) . . ?
C4 Ru1 C7 168.64(17) . . ?
C1 Ru1 C7 114.94(14) . . ?
C5 Ru1 C7 146.62(16) . . ?
C3 Ru1 C7 130.56(17) . . ?
C2 Ru1 C7 108.17(14) . . ?
C4 Ru1 C6 153.62(19) . . ?
C1 Ru1 C6 106.26(16) . . ?
C5 Ru1 C6 118.56(18) . . ?
C3 Ru1 C6 161.34(16) . . ?
C2 Ru1 C6 124.94(15) . . ?
C7 Ru1 C6 37.06(16) . . ?
C4 Ru1 C11 123.79(16) . . ?
C1 Ru1 C11 119.67(16) . . ?
C5 Ru1 C11 106.00(16) . . ?
C3 Ru1 C11 160.69(17) . . ?
C2 Ru1 C11 155.06(16) . . ?
C7 Ru1 C11 67.29(14) . . ?
C6 Ru1 C11 37.56(15) . . ?
C4 Ru1 C8 136.71(17) . . ?
C1 Ru1 C8 140.91(15) . . ?
C5 Ru1 C8 173.90(16) . . ?
C3 Ru1 C8 110.12(18) . . ?
C2 Ru1 C8 112.12(14) . . ?
C7 Ru1 C8 37.34(14) . . ?
C6 Ru1 C8 67.24(17) . . ?
C11 Ru1 C8 79.74(15) . . ?
C4 Ru1 C10 108.45(15) . . ?
C1 Ru1 C10 148.85(15) . . ?
C5 Ru1 C10 116.52(15) . . ?
C3 Ru1 C10 130.22(17) . . ?
C2 Ru1 C10 167.40(15) . . ?
C7 Ru1 C10 78.80(14) . . ?
C6 Ru1 C10 66.95(15) . . ?
C11 Ru1 C10 37.16(15) . . ?
C8 Ru1 C10 66.79(14) . . ?
C4 Ru1 C9 114.20(15) . . ?
C1 Ru1 C9 173.62(15) . . ?
C5 Ru1 C9 143.61(16) . . ?
C3 Ru1 C9 110.90(18) . . ?
C2 Ru1 C9 135.68(15) . . ?
C7 Ru1 C9 66.15(14) . . ?
C6 Ru1 C9 78.45(17) . . ?
C11 Ru1 C9 66.69(16) . . ?
C8 Ru1 C9 36.59(14) . . ?
C10 Ru1 C9 36.84(14) . . ?
C14 Ru2 C15 37.83(16) . . ?
C14 Ru2 C18 37.31(17) . . ?
C15 Ru2 C18 63.55(16) . . ?
C14 Ru2 C16 63.13(16) . . ?
C15 Ru2 C16 38.13(15) . . ?
C18 Ru2 C16 63.75(17) . . ?
C14 Ru2 C17 62.5(2) . . ?
C15 Ru2 C17 63.25(19) . . ?
C18 Ru2 C17 37.98(19) . . ?
C16 Ru2 C17 37.80(17) . . ?
C14 Ru2 C20 123.59(17) . . ?
C15 Ru2 C20 106.69(16) . . ?
C18 Ru2 C20 158.94(18) . . ?
C16 Ru2 C20 121.26(16) . . ?
C17 Ru2 C20 156.80(17) . . ?
C14 Ru2 C24 112.85(15) . . ?
C15 Ru2 C24 142.60(15) . . ?
C18 Ru2 C24 108.52(15) . . ?
C16 Ru2 C24 171.77(15) . . ?
C17 Ru2 C24 134.26(17) . . ?
C20 Ru2 C24 66.96(15) . . ?
C14 Ru2 C19 106.95(17) . . ?
C15 Ru2 C19 116.25(17) . . ?
C18 Ru2 C19 126.85(17) . . ?
C16 Ru2 C19 150.06(18) . . ?
C17 Ru2 C19 164.59(18) . . ?
C20 Ru2 C19 38.07(15) . . ?
C24 Ru2 C19 36.54(15) . . ?
C14 Ru2 C23 136.81(15) . . ?
C15 Ru2 C23 173.90(15) . . ?
C18 Ru2 C23 110.37(15) . . ?
C16 Ru2 C23 141.06(15) . . ?
C17 Ru2 C23 112.62(18) . . ?
C20 Ru2 C23 78.82(15) . . ?
C24 Ru2 C23 36.80(13) . . ?
C19 Ru2 C23 66.39(17) . . ?
C14 Ru2 C21 153.41(17) . . ?
C15 Ru2 C21 119.20(15) . . ?
C18 Ru2 C21 163.84(16) . . ?
C16 Ru2 C21 107.73(16) . . ?
C17 Ru2 C21 126.9(2) . . ?
C20 Ru2 C21 37.09(15) . . ?
C24 Ru2 C21 79.03(14) . . ?
C19 Ru2 C21 67.69(16) . . ?
C23 Ru2 C21 66.77(14) . . ?
C14 Ru2 C22 169.67(17) . . ?
C15 Ru2 C22 147.56(16) . . ?
C18 Ru2 C22 132.44(17) . . ?
C16 Ru2 C22 116.27(16) . . ?
C17 Ru2 C22 110.2(2) . . ?
C20 Ru2 C22 66.15(16) . . ?
C24 Ru2 C22 66.26(15) . . ?
C19 Ru2 C22 78.59(17) . . ?
C23 Ru2 C22 36.93(13) . . ?
C21 Ru2 C22 36.65(14) . . ?
F6 P1 F3 91.2(2) . . ?
F6 P1 F5 177.52(19) . . ?
F3 P1 F5 91.2(2) . . ?
F6 P1 F1 89.07(18) . . ?
F3 P1 F1 179.41(16) . . ?
F5 P1 F1 88.46(18) . . ?
F6 P1 F2 90.33(16) . . ?
F3 P1 F2 91.28(16) . . ?
F5 P1 F2 89.84(15) . . ?
F1 P1 F2 89.22(15) . . ?
F6 P1 F4 90.60(16) . . ?
F3 P1 F4 89.95(16) . . ?
F5 P1 F4 89.18(15) . . ?
F1 P1 F4 89.54(14) . . ?
F2 P1 F4 178.44(15) . . ?
C14 C15 C16 107.1(4) . . ?
C14 C15 Ru2 71.0(2) . . ?
C16 C15 Ru2 71.1(2) . . ?
C14 C15 H15 126.4 . . ?
C16 C15 H15 126.4 . . ?
Ru2 C15 H15 126.4 . . ?
C18 C14 C15 109.8(4) . . ?
C18 C14 Ru2 71.5(2) . . ?
C15 C14 Ru2 71.1(2) . . ?
C18 C14 H14 125.1 . . ?
C15 C14 H14 125.1 . . ?
Ru2 C14 H14 125.1 . . ?
C17 C16 C15 107.4(4) . . ?
C17 C16 Ru2 71.1(2) . . ?
C15 C16 Ru2 70.8(2) . . ?
C17 C16 H16 126.3 . . ?
C15 C16 H16 126.3 . . ?
Ru2 C16 H16 126.3 . . ?
C16 C17 C18 108.8(4) . . ?
C16 C17 Ru2 71.1(2) . . ?
C18 C17 Ru2 71.0(3) . . ?
C16 C17 H17 125.6 . . ?
C18 C17 H17 125.6 . . ?
Ru2 C17 H17 125.6 . . ?
C14 C18 C17 106.9(4) . . ?
C14 C18 Ru2 71.2(2) . . ?
C17 C18 Ru2 71.1(3) . . ?
C14 C18 H18 126.5 . . ?
C17 C18 H18 126.5 . . ?
Ru2 C18 H18 126.5 . . ?
C24 C19 C20 118.7(4) . . ?
C24 C19 Ru2 71.6(2) . . ?
C20 C19 Ru2 70.3(2) . . ?
C24 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
Ru2 C19 H19 120.2 . . ?
O3 C22 C21 115.7(3) . . ?
O3 C22 C23 125.0(4) . . ?
C21 C22 C23 119.3(3) . . ?
O3 C22 Ru2 131.0(3) . . ?
C21 C22 Ru2 70.0(2) . . ?
C23 C22 Ru2 69.8(2) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 Ru2 70.9(2) . . ?
C22 C23 Ru2 73.3(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
Ru2 C23 H23 119.5 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 Ru2 70.1(2) . . ?
C22 C21 Ru2 73.3(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
Ru2 C21 H21 119.9 . . ?
C2 C3 C4 107.9(4) . . ?
C2 C3 Ru1 71.5(2) . . ?
C4 C3 Ru1 70.6(2) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Ru1 C3 H3 126.0 . . ?
C1 C5 C4 107.4(4) . . ?
C1 C5 Ru1 71.1(2) . . ?
C4 C5 Ru1 70.6(2) . . ?
C1 C5 H5 126.3 . . ?
C4 C5 H5 126.3 . . ?
Ru1 C5 H5 126.3 . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 Ru1 71.3(2) . . ?
C5 C4 Ru1 71.2(2) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Ru1 C4 H4 125.9 . . ?
C3 C2 C1 108.5(4) . . ?
C3 C2 Ru1 71.1(2) . . ?
C1 C2 Ru1 70.8(2) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Ru1 C2 H2 125.8 . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 Ru1 71.1(2) . . ?
C2 C1 Ru1 71.2(2) . . ?
C5 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
Ru1 C1 H1 125.9 . . ?
C10 C11 C6 119.0(4) . . ?
C10 C11 Ru1 71.8(2) . . ?
C6 C11 Ru1 71.12(19) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
Ru1 C11 H11 120.1 . . ?
C7 C6 C11 119.6(4) . . ?
C7 C6 Ru1 70.7(2) . . ?
C11 C6 Ru1 71.32(19) . . ?
C7 C6 H6 119.6 . . ?
C11 C6 H6 119.6 . . ?
Ru1 C6 H6 119.6 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 Ru1 72.2(2) . . ?
C8 C7 Ru1 72.2(2) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
Ru1 C7 H7 118.8 . . ?
O1 C9 C8 124.7(4) . . ?
O1 C9 C10 115.4(3) . . ?
C8 C9 C10 119.9(3) . . ?
O1 C9 Ru1 132.6(3) . . ?
C8 C9 Ru1 70.0(2) . . ?
C10 C9 Ru1 70.2(2) . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 Ru1 73.4(2) . . ?
C7 C8 Ru1 70.5(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
Ru1 C8 H8 120.0 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 Ru1 71.1(2) . . ?
C9 C10 Ru1 73.0(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
Ru1 C10 H10 119.2 . . ?
O2 C12 O1 112.6(3) . . ?
O2 C12 H12A 109.1 . . ?
O1 C12 H12A 109.1 . . ?
O2 C12 H12B 109.1 . . ?
O1 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C25 O3 112.0(3) . . ?
O4 C25 H25A 109.2 . . ?
O3 C25 H25A 109.2 . . ?
O4 C25 H25B 109.2 . . ?
O3 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C9 O1 C12 118.4(3) . . ?
C22 O3 C25 118.3(3) . . ?
C12 O2 C13 112.7(3) . . ?
C25 O4 C26 112.8(3) . . ?
F7 P2 F12 91.1(2) . . ?
F7 P2 F11 89.9(2) . . ?
F12 P2 F11 179.03(18) . . ?
F7 P2 F10 90.66(16) . . ?
F12 P2 F10 90.76(15) . . ?
F11 P2 F10 89.30(14) . . ?
F7 P2 F9 178.9(2) . . ?
F12 P2 F9 89.99(18) . . ?
F11 P2 F9 89.04(17) . . ?
F10 P2 F9 89.51(14) . . ?
F7 P2 F8 89.94(16) . . ?
F12 P2 F8 89.88(16) . . ?
F11 P2 F8 90.06(15) . . ?
F10 P2 F8 179.12(15) . . ?
F9 P2 F8 89.88(15) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 Ru2 72.8(2) . . ?
C19 C20 Ru2 71.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
Ru2 C20 H20 119.2 . . ?
C19 C24 C23 121.5(4) . . ?
C19 C24 Ru2 71.9(2) . . ?
C23 C24 Ru2 72.3(2) . . ?
C19 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
Ru2 C24 H24 118.8 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_cpruc4keto
_database_code_depnum_ccdc_archive 'CCDC 1013746'
_audit_update_record             
;
2014-07-12 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H17 O Ru, F6 P'
_chemical_formula_sum            'C15 H17 F6 O P Ru'
_chemical_formula_weight         459.33

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           Orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   20.886(3)
_cell_length_b                   10.4222(13)
_cell_length_c                   15.2449(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3318.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    8366
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.58
_exptl_crystal_description       lod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_T_max  0.9298
_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            17705
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.10
_reflns_number_total             6457
_reflns_number_gt                6105
_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)+(0.0677P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_number_reflns         6457
_refine_ls_number_parameters     436
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
C1 C 0.7120(3) 0.4829(5) 0.8663(3) 0.0198(11) Uani 1 1 d . . .
H1 H 0.6870 0.5528 0.8954 0.024 Uiso 1 1 calc R . .
C2 C 0.7620(3) 0.4993(4) 0.8052(4) 0.0245(13) Uani 1 1 d . . .
H2 H 0.7786 0.5836 0.7834 0.029 Uiso 1 1 calc R . .
C3 C 0.7874(3) 0.3772(4) 0.7833(3) 0.0208(10) Uani 1 1 d . . .
H3 H 0.8248 0.3603 0.7439 0.025 Uiso 1 1 calc R . .
C4 C 0.7521(3) 0.2829(4) 0.8313(3) 0.0238(10) Uani 1 1 d . . .
H4 H 0.7601 0.1883 0.8312 0.029 Uiso 1 1 calc R . .
C5 C 0.7058(3) 0.3482(5) 0.8826(3) 0.0227(11) Uani 1 1 d . . .
H5 H 0.6752 0.3075 0.9246 0.027 Uiso 1 1 calc R . .
C6 C 0.6082(2) 0.4973(4) 0.6838(3) 0.0137(10) Uani 1 1 d . . .
H6 H 0.5953 0.5809 0.7106 0.016 Uiso 1 1 calc R . .
C7 C 0.6600(3) 0.4946(4) 0.6243(4) 0.0180(10) Uani 1 1 d . . .
H7 H 0.6829 0.5761 0.6098 0.022 Uiso 1 1 calc R . .
C8 C 0.6873(2) 0.3748(5) 0.5984(4) 0.0189(12) Uani 1 1 d . . .
H8 H 0.7288 0.3730 0.5656 0.023 Uiso 1 1 calc R . .
C9 C 0.6612(2) 0.2594(5) 0.6326(3) 0.0189(10) Uani 1 1 d . . .
H9 H 0.6852 0.1773 0.6242 0.023 Uiso 1 1 calc R . .
C10 C 0.6097(2) 0.2625(4) 0.6925(3) 0.0174(10) Uani 1 1 d . . .
H10 H 0.5978 0.1827 0.7251 0.021 Uiso 1 1 calc R . .
C11 C 0.5827(2) 0.3819(4) 0.7185(3) 0.0152(10) Uani 1 1 d . . .
C12 C 0.5304(2) 0.3804(4) 0.7862(3) 0.0154(9) Uani 1 1 d . . .
C13 C 0.5062(3) 0.5062(4) 0.8208(3) 0.0163(11) Uani 1 1 d . . .
H13A H 0.4977 0.5642 0.7707 0.020 Uiso 1 1 calc R . .
H13B H 0.5401 0.5460 0.8572 0.020 Uiso 1 1 calc R . .
C14 C 0.4455(3) 0.4944(4) 0.8754(4) 0.0240(12) Uani 1 1 d . . .
H14A H 0.4105 0.4604 0.8383 0.029 Uiso 1 1 calc R . .
H14B H 0.4528 0.4330 0.9239 0.029 Uiso 1 1 calc R . .
C15 C 0.4258(3) 0.6230(5) 0.9129(3) 0.0265(12) Uani 1 1 d . . .
H15A H 0.4262 0.6877 0.8663 0.040 Uiso 1 1 calc R . .
H15B H 0.4559 0.6480 0.9592 0.040 Uiso 1 1 calc R . .
H15C H 0.3826 0.6165 0.9375 0.040 Uiso 1 1 calc R . .
C16 C 0.4491(3) -0.0433(5) 0.4517(3) 0.0264(11) Uani 1 1 d . . .
H16 H 0.4166 -0.0766 0.4092 0.032 Uiso 1 1 calc R . .
C17 C 0.4899(3) -0.1193(5) 0.5042(4) 0.0280(12) Uani 1 1 d . . .
H17 H 0.4916 -0.2152 0.5048 0.034 Uiso 1 1 calc R . .
C18 C 0.5309(3) -0.0341(7) 0.5532(4) 0.0337(14) Uani 1 1 d . . .
H18 H 0.5664 -0.0598 0.5936 0.040 Uiso 1 1 calc R . .
C19 C 0.5131(3) 0.0941(6) 0.5301(4) 0.0272(12) Uani 1 1 d . . .
H19 H 0.5342 0.1742 0.5519 0.033 Uiso 1 1 calc R . .
C20 C 0.4632(3) 0.0884(5) 0.4671(3) 0.0261(12) Uani 1 1 d . . .
H20 H 0.4428 0.1633 0.4370 0.031 Uiso 1 1 calc R . .
C21 C 0.3533(3) -0.1155(4) 0.6444(3) 0.0205(11) Uani 1 1 d . . .
H21 H 0.3420 -0.1990 0.6159 0.025 Uiso 1 1 calc R . .
C22 C 0.4031(3) -0.1117(4) 0.7064(3) 0.0204(11) Uani 1 1 d . . .
H22 H 0.4268 -0.1927 0.7199 0.024 Uiso 1 1 calc R . .
C23 C 0.4294(3) 0.0080(4) 0.7355(4) 0.0232(13) Uani 1 1 d . . .
H23 H 0.4701 0.0103 0.7698 0.028 Uiso 1 1 calc R . .
C24 C 0.4019(3) 0.1234(5) 0.7024(3) 0.0237(12) Uani 1 1 d . . .
H24 H 0.4247 0.2064 0.7126 0.028 Uiso 1 1 calc R . .
C25 C 0.3513(2) 0.1194(4) 0.6403(3) 0.0181(10) Uani 1 1 d . . .
H25 H 0.3392 0.1996 0.6085 0.022 Uiso 1 1 calc R . .
C26 C 0.3269(3) 0.0000(4) 0.6106(3) 0.0167(11) Uani 1 1 d . . .
C27 C 0.2765(2) -0.0091(4) 0.5403(3) 0.0158(10) Uani 1 1 d . . .
C28 C 0.2449(3) 0.1127(4) 0.5085(3) 0.0165(10) Uani 1 1 d . . .
H28A H 0.2769 0.1639 0.4757 0.020 Uiso 1 1 calc R . .
H28B H 0.2315 0.1638 0.5600 0.020 Uiso 1 1 calc R . .
C29 C 0.1871(2) 0.0905(5) 0.4501(4) 0.0217(11) Uani 1 1 d . . .
H29A H 0.2012 0.0503 0.3945 0.026 Uiso 1 1 calc R . .
H29B H 0.1573 0.0306 0.4796 0.026 Uiso 1 1 calc R . .
C30 C 0.1527(2) 0.2141(5) 0.4301(3) 0.0254(11) Uani 1 1 d . . .
H30A H 0.1806 0.2699 0.3952 0.038 Uiso 1 1 calc R . .
H30B H 0.1416 0.2574 0.4852 0.038 Uiso 1 1 calc R . .
H30C H 0.1135 0.1956 0.3971 0.038 Uiso 1 1 calc R . .
F1 F 0.4251(2) 0.6089(3) 0.6461(2) 0.0443(10) Uani 1 1 d . . .
F2 F 0.3819(2) 0.3798(3) 0.5200(2) 0.0366(8) Uani 1 1 d . . .
F3 F 0.3793(2) 0.4162(3) 0.6665(2) 0.0421(9) Uani 1 1 d . . .
F4 F 0.42757(19) 0.5713(3) 0.4991(2) 0.0422(9) Uani 1 1 d . . .
F5 F 0.47190(17) 0.4278(4) 0.5931(3) 0.0536(10) Uani 1 1 d . . .
F6 F 0.33616(17) 0.5607(4) 0.5738(2) 0.0402(8) Uani 1 1 d . . .
F7 F 0.17790(17) 0.0394(4) 0.8388(2) 0.0369(8) Uani 1 1 d . . .
F8 F 0.13877(18) 0.2116(3) 0.6740(2) 0.0318(8) Uani 1 1 d . . .
F9 F 0.1320(2) 0.2346(3) 0.8209(2) 0.0388(9) Uani 1 1 d . . .
F10 F 0.18391(19) 0.0171(3) 0.6920(3) 0.0375(10) Uani 1 1 d . . .
F11 F 0.08940(14) 0.0585(3) 0.7550(2) 0.0302(6) Uani 1 1 d . . .
F12 F 0.22728(15) 0.1912(3) 0.7567(2) 0.0402(8) Uani 1 1 d . . .
O1 O 0.50862(18) 0.2776(3) 0.8099(2) 0.0231(8) Uani 1 1 d . . .
O2 O 0.26151(18) -0.1146(3) 0.5128(2) 0.0208(8) Uani 1 1 d . . .
P1 P 0.40416(7) 0.49342(10) 0.58258(10) 0.0178(3) Uani 1 1 d . . .
P2 P 0.15841(6) 0.12593(10) 0.75686(8) 0.0171(3) Uani 1 1 d . . .
Ru1 Ru 0.687337(15) 0.38660(3) 0.74373(2) 0.01260(10) Uani 1 1 d . . .
Ru2 Ru 0.431307(17) 0.00084(3) 0.58964(3) 0.01444(10) 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
C1 C2 1.411(8) . ?
C1 C5 1.431(7) . ?
C1 Ru1 2.183(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.419(7) . ?
C2 Ru1 2.166(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.430(7) . ?
C3 Ru1 2.178(6) . ?
C3 H3 1.0000 . ?
C4 C5 1.417(7) . ?
C4 Ru1 2.186(5) . ?
C4 H4 1.0000 . ?
C5 Ru1 2.188(5) . ?
C5 H5 1.0000 . ?
C6 C7 1.412(8) . ?
C6 C11 1.417(6) . ?
C6 Ru1 2.214(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.428(7) . ?
C7 Ru1 2.215(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.420(7) . ?
C8 Ru1 2.218(6) . ?
C8 H8 1.0000 . ?
C9 C10 1.411(7) . ?
C9 Ru1 2.220(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.423(6) . ?
C10 Ru1 2.217(5) . ?
C10 H10 1.0000 . ?
C11 C12 1.503(7) . ?
C11 Ru1 2.219(5) . ?
C12 O1 1.219(5) . ?
C12 C13 1.501(6) . ?
C13 C14 1.521(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.514(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.412(8) . ?
C16 C20 1.423(8) . ?
C16 Ru2 2.184(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.444(9) . ?
C17 Ru2 2.182(6) . ?
C17 H17 1.0000 . ?
C18 C19 1.431(8) . ?
C18 Ru2 2.184(6) . ?
C18 H18 1.0000 . ?
C19 C20 1.419(8) . ?
C19 Ru2 2.165(5) . ?
C19 H19 1.0000 . ?
C20 Ru2 2.183(5) . ?
C20 H20 1.0000 . ?
C21 C22 1.407(8) . ?
C21 C26 1.421(6) . ?
C21 Ru2 2.196(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.434(6) . ?
C22 Ru2 2.212(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.424(7) . ?
C23 Ru2 2.225(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.419(7) . ?
C24 Ru2 2.229(5) . ?
C24 H24 1.0000 . ?
C25 C26 1.418(6) . ?
C25 Ru2 2.217(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.507(7) . ?
C26 Ru2 2.203(5) . ?
C27 O2 1.217(5) . ?
C27 C28 1.510(6) . ?
C28 C29 1.519(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.507(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
F1 P1 1.606(3) . ?
F2 P1 1.590(3) . ?
F3 P1 1.599(3) . ?
F4 P1 1.587(3) . ?
F5 P1 1.580(3) . ?
F6 P1 1.590(3) . ?
F7 P2 1.593(4) . ?
F8 P2 1.600(3) . ?
F9 P2 1.594(3) . ?
F10 P2 1.596(4) . ?
F11 P2 1.604(3) . ?
F12 P2 1.591(3) . ?

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 C1 C5 107.5(4) . . ?
C2 C1 Ru1 70.4(3) . . ?
C5 C1 Ru1 71.1(3) . . ?
C2 C1 H1 126.2 . . ?
C5 C1 H1 126.2 . . ?
Ru1 C1 H1 126.2 . . ?
C1 C2 C3 108.8(5) . . ?
C1 C2 Ru1 71.7(3) . . ?
C3 C2 Ru1 71.4(3) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
Ru1 C2 H2 125.5 . . ?
C2 C3 C4 107.7(5) . . ?
C2 C3 Ru1 70.5(3) . . ?
C4 C3 Ru1 71.2(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Ru1 C3 H3 126.1 . . ?
C5 C4 C3 107.7(4) . . ?
C5 C4 Ru1 71.2(3) . . ?
C3 C4 Ru1 70.6(3) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Ru1 C4 H4 126.1 . . ?
C4 C5 C1 108.3(5) . . ?
C4 C5 Ru1 71.0(3) . . ?
C1 C5 Ru1 70.7(3) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Ru1 C5 H5 125.8 . . ?
C7 C6 C11 120.7(4) . . ?
C7 C6 Ru1 71.5(3) . . ?
C11 C6 Ru1 71.6(3) . . ?
C7 C6 H6 119.1 . . ?
C11 C6 H6 119.1 . . ?
Ru1 C6 H6 119.1 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 Ru1 71.4(3) . . ?
C8 C7 Ru1 71.3(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
Ru1 C7 H7 119.4 . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 Ru1 71.4(3) . . ?
C7 C8 Ru1 71.1(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
Ru1 C8 H8 120.0 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 Ru1 71.3(3) . . ?
C8 C9 Ru1 71.3(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
Ru1 C9 H9 119.0 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 Ru1 71.6(3) . . ?
C11 C10 Ru1 71.4(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
Ru1 C10 H10 119.4 . . ?
C6 C11 C10 119.3(5) . . ?
C6 C11 C12 122.6(4) . . ?
C10 C11 C12 118.0(4) . . ?
C6 C11 Ru1 71.1(3) . . ?
C10 C11 Ru1 71.2(3) . . ?
C12 C11 Ru1 126.7(3) . . ?
O1 C12 C13 122.6(5) . . ?
O1 C12 C11 118.9(4) . . ?
C13 C12 C11 118.5(4) . . ?
C12 C13 C14 113.7(4) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 111.2(4) . . ?
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 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C20 108.9(5) . . ?
C17 C16 Ru2 71.1(3) . . ?
C20 C16 Ru2 70.9(3) . . ?
C17 C16 H16 125.5 . . ?
C20 C16 H16 125.5 . . ?
Ru2 C16 H16 125.5 . . ?
C16 C17 C18 107.8(5) . . ?
C16 C17 Ru2 71.2(3) . . ?
C18 C17 Ru2 70.8(3) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
Ru2 C17 H17 126.0 . . ?
C19 C18 C17 107.0(5) . . ?
C19 C18 Ru2 70.1(3) . . ?
C17 C18 Ru2 70.6(3) . . ?
C19 C18 H18 126.5 . . ?
C17 C18 H18 126.5 . . ?
Ru2 C18 H18 126.5 . . ?
C20 C19 C18 108.6(5) . . ?
C20 C19 Ru2 71.6(3) . . ?
C18 C19 Ru2 71.5(3) . . ?
C20 C19 H19 125.7 . . ?
C18 C19 H19 125.7 . . ?
Ru2 C19 H19 125.7 . . ?
C19 C20 C16 107.7(5) . . ?
C19 C20 Ru2 70.3(3) . . ?
C16 C20 Ru2 71.0(3) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Ru2 C20 H20 126.1 . . ?
C22 C21 C26 120.4(4) . . ?
C22 C21 Ru2 72.0(3) . . ?
C26 C21 Ru2 71.4(3) . . ?
C22 C21 H21 119.3 . . ?
C26 C21 H21 119.3 . . ?
Ru2 C21 H21 119.3 . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 Ru2 70.8(3) . . ?
C23 C22 Ru2 71.6(3) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
Ru2 C22 H22 118.8 . . ?
C24 C23 C22 118.1(5) . . ?
C24 C23 Ru2 71.5(3) . . ?
C22 C23 Ru2 70.7(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
Ru2 C23 H23 120.6 . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 Ru2 70.9(3) . . ?
C23 C24 Ru2 71.2(3) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
Ru2 C24 H24 118.9 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 Ru2 70.8(3) . . ?
C24 C25 Ru2 71.8(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
Ru2 C25 H25 119.2 . . ?
C25 C26 C21 119.2(5) . . ?
C25 C26 C27 122.3(4) . . ?
C21 C26 C27 118.4(4) . . ?
C25 C26 Ru2 71.8(3) . . ?
C21 C26 Ru2 70.9(3) . . ?
C27 C26 Ru2 126.1(3) . . ?
O2 C27 C26 118.8(4) . . ?
O2 C27 C28 122.5(5) . . ?
C26 C27 C28 118.7(4) . . ?
C27 C28 C29 114.0(4) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 111.6(4) . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F5 P1 F4 91.5(2) . . ?
F5 P1 F6 178.9(2) . . ?
F4 P1 F6 89.0(2) . . ?
F5 P1 F2 90.0(2) . . ?
F4 P1 F2 89.4(2) . . ?
F6 P1 F2 90.9(2) . . ?
F5 P1 F3 89.5(2) . . ?
F4 P1 F3 178.9(2) . . ?
F6 P1 F3 89.9(2) . . ?
F2 P1 F3 90.58(18) . . ?
F5 P1 F1 91.2(2) . . ?
F4 P1 F1 90.9(2) . . ?
F6 P1 F1 87.9(2) . . ?
F2 P1 F1 178.8(2) . . ?
F3 P1 F1 89.0(2) . . ?
F12 P2 F7 90.70(19) . . ?
F12 P2 F9 90.6(2) . . ?
F7 P2 F9 90.6(2) . . ?
F12 P2 F10 90.1(2) . . ?
F7 P2 F10 89.9(2) . . ?
F9 P2 F10 179.2(2) . . ?
F12 P2 F8 89.54(19) . . ?
F7 P2 F8 179.4(2) . . ?
F9 P2 F8 89.92(17) . . ?
F10 P2 F8 89.6(2) . . ?
F12 P2 F11 178.7(2) . . ?
F7 P2 F11 89.74(17) . . ?
F9 P2 F11 90.62(19) . . ?
F10 P2 F11 88.71(19) . . ?
F8 P2 F11 90.01(18) . . ?
C2 Ru1 C3 38.12(19) . . ?
C2 Ru1 C1 37.9(2) . . ?
C3 Ru1 C1 63.7(2) . . ?
C2 Ru1 C4 63.8(2) . . ?
C3 Ru1 C4 38.25(19) . . ?
C1 Ru1 C4 63.79(18) . . ?
C2 Ru1 C5 63.5(2) . . ?
C3 Ru1 C5 63.5(2) . . ?
C1 Ru1 C5 38.21(19) . . ?
C4 Ru1 C5 37.80(19) . . ?
C2 Ru1 C6 115.72(18) . . ?
C3 Ru1 C6 148.74(18) . . ?
C1 Ru1 C6 106.88(18) . . ?
C4 Ru1 C6 166.4(2) . . ?
C5 Ru1 C6 128.8(2) . . ?
C2 Ru1 C7 105.4(2) . . ?
C3 Ru1 C7 119.9(2) . . ?
C1 Ru1 C7 122.07(18) . . ?
C4 Ru1 C7 155.9(2) . . ?
C5 Ru1 C7 158.94(19) . . ?
C6 Ru1 C7 37.2(2) . . ?
C2 Ru1 C10 174.8(2) . . ?
C3 Ru1 C10 140.67(17) . . ?
C1 Ru1 C10 138.0(2) . . ?
C4 Ru1 C10 112.29(18) . . ?
C5 Ru1 C10 111.3(2) . . ?
C6 Ru1 C10 67.18(17) . . ?
C7 Ru1 C10 79.53(18) . . ?
C2 Ru1 C8 117.5(2) . . ?
C3 Ru1 C8 105.93(18) . . ?
C1 Ru1 C8 151.7(2) . . ?
C4 Ru1 C8 125.62(18) . . ?
C5 Ru1 C8 162.86(19) . . ?
C6 Ru1 C8 67.45(18) . . ?
C7 Ru1 C8 37.59(18) . . ?
C10 Ru1 C8 67.39(18) . . ?
C2 Ru1 C11 142.75(19) . . ?
C3 Ru1 C11 172.76(18) . . ?
C1 Ru1 C11 113.00(19) . . ?
C4 Ru1 C11 134.7(2) . . ?
C5 Ru1 C11 109.7(2) . . ?
C6 Ru1 C11 37.29(16) . . ?
C7 Ru1 C11 67.36(19) . . ?
C10 Ru1 C11 37.43(16) . . ?
C8 Ru1 C11 79.97(18) . . ?
C2 Ru1 C9 146.2(2) . . ?
C3 Ru1 C9 114.90(18) . . ?
C1 Ru1 C9 170.46(19) . . ?
C4 Ru1 C9 108.86(18) . . ?
C5 Ru1 C9 132.3(2) . . ?
C6 Ru1 C9 79.17(18) . . ?
C7 Ru1 C9 67.21(18) . . ?
C10 Ru1 C9 37.09(18) . . ?
C8 Ru1 C9 37.32(19) . . ?
C11 Ru1 C9 67.19(17) . . ?
C19 Ru2 C17 64.2(2) . . ?
C19 Ru2 C20 38.1(2) . . ?
C17 Ru2 C20 63.8(2) . . ?
C19 Ru2 C16 63.7(2) . . ?
C17 Ru2 C16 37.7(2) . . ?
C20 Ru2 C16 38.0(2) . . ?
C19 Ru2 C18 38.4(2) . . ?
C17 Ru2 C18 38.6(2) . . ?
C20 Ru2 C18 64.0(2) . . ?
C16 Ru2 C18 63.8(2) . . ?
C19 Ru2 C21 173.1(2) . . ?
C17 Ru2 C21 109.0(2) . . ?
C20 Ru2 C21 141.5(2) . . ?
C16 Ru2 C21 112.1(2) . . ?
C18 Ru2 C21 135.4(2) . . ?
C19 Ru2 C26 147.5(2) . . ?
C17 Ru2 C26 129.7(2) . . ?
C20 Ru2 C26 115.3(2) . . ?
C16 Ru2 C26 107.9(2) . . ?
C18 Ru2 C26 168.2(2) . . ?
C21 Ru2 C26 37.68(17) . . ?
C19 Ru2 C22 141.8(2) . . ?
C17 Ru2 C22 109.0(2) . . ?
C20 Ru2 C22 172.59(19) . . ?
C16 Ru2 C22 135.10(19) . . ?
C18 Ru2 C22 111.7(2) . . ?
C21 Ru2 C22 37.2(2) . . ?
C26 Ru2 C22 67.52(19) . . ?
C19 Ru2 C25 119.4(2) . . ?
C17 Ru2 C25 161.9(2) . . ?
C20 Ru2 C25 107.2(2) . . ?
C16 Ru2 C25 125.5(2) . . ?
C18 Ru2 C25 154.1(2) . . ?
C21 Ru2 C25 67.4(2) . . ?
C26 Ru2 C25 37.43(17) . . ?
C22 Ru2 C25 79.29(19) . . ?
C19 Ru2 C23 114.7(2) . . ?
C17 Ru2 C23 128.8(2) . . ?
C20 Ru2 C23 147.84(19) . . ?
C16 Ru2 C23 166.4(2) . . ?
C18 Ru2 C23 106.1(2) . . ?
C21 Ru2 C23 68.00(18) . . ?
C26 Ru2 C23 80.63(19) . . ?
C22 Ru2 C23 37.71(17) . . ?
C25 Ru2 C23 67.61(19) . . ?
C19 Ru2 C24 106.5(2) . . ?
C17 Ru2 C24 160.8(2) . . ?
C20 Ru2 C24 120.3(2) . . ?
C16 Ru2 C24 155.6(2) . . ?
C18 Ru2 C24 123.7(2) . . ?
C21 Ru2 C24 79.54(19) . . ?
C26 Ru2 C24 67.5(2) . . ?
C22 Ru2 C24 67.0(2) . . ?
C25 Ru2 C24 37.2(2) . . ?
C23 Ru2 C24 37.30(18) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.133
####################################################################### 
# 
# 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_CpRuC3PF6
_database_code_depnum_ccdc_archive 'CCDC 1013747'
_audit_update_record             
;
2014-07-12 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H16 N O Ru, F6 P'
_chemical_formula_sum            'C15 H16 F6 N O P Ru'
_chemical_formula_weight         472.33

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'
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'
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'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2737(14)
_cell_length_b                   10.0402(19)
_cell_length_c                   12.517(2)
_cell_angle_alpha                76.748(2)
_cell_angle_beta                 85.737(2)
_cell_angle_gamma                71.907(2)
_cell_volume                     845.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4329
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.47
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_T_max  0.9220
_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            4167
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3013
_reflns_number_gt                2945
_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)+(0.0226P)²+0.5240P] 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         3013
_refine_ls_number_parameters     301
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

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
F3A F 0.9548(8) 0.9007(3) 0.39121(18) 0.0354(6) Uani 0.775(4) 1 d PU A 1
F4A F 1.1661(4) 0.7803(4) 0.2791(3) 0.0369(8) Uani 0.775(4) 1 d PU A 1
F5A F 0.9187(8) 0.7577(3) 0.1943(2) 0.0411(7) Uani 0.775(4) 1 d PU A 1
F6A F 0.7069(4) 0.8785(4) 0.3070(4) 0.0480(7) Uani 0.775(4) 1 d PU A 1
F3B F 1.053(2) 0.8581(12) 0.3919(9) 0.030(2) Uani 0.174(5) 1 d PU B 2
F4B F 1.143(2) 0.7408(13) 0.2519(11) 0.032(3) Uani 0.174(5) 1 d PU A 2
F5B F 0.832(2) 0.7705(13) 0.2196(10) 0.033(3) Uani 0.174(5) 1 d PU A 2
F6B F 0.7405(19) 0.8889(10) 0.3571(11) 0.033(3) Uani 0.174(5) 1 d PU A 2
F3C F 1.158(5) 0.801(4) 0.327(3) 0.031(6) Uani 0.052(4) 1 d PU A 3
F4C F 0.847(7) 0.903(3) 0.391(2) 0.030(5) Uani 0.052(4) 1 d PU A 3
F5C F 0.731(5) 0.819(4) 0.275(3) 0.039(5) Uani 0.052(4) 1 d PU A 3
F6C F 1.034(7) 0.727(3) 0.208(2) 0.029(5) Uani 0.052(4) 1 d PU A 3
C1 C 0.4505(3) 0.6114(3) 0.72533(19) 0.0326(5) Uani 1 1 d . . .
H1 H 0.4321 0.5564 0.7956 0.039 Uiso 1 1 calc R . .
C2 C 0.5646(3) 0.5566(2) 0.6408(2) 0.0352(5) Uani 1 1 d . . .
H2 H 0.6372 0.4593 0.6435 0.042 Uiso 1 1 calc R . .
C3 C 0.5512(4) 0.6749(3) 0.55015(19) 0.0444(7) Uani 1 1 d . . .
H3 H 0.6130 0.6713 0.4808 0.053 Uiso 1 1 calc R . .
C4 C 0.4283(4) 0.7988(3) 0.5832(2) 0.0432(6) Uani 1 1 d . . .
H4 H 0.3926 0.8935 0.5393 0.052 Uiso 1 1 calc R . .
C5 C 0.3684(3) 0.7584(3) 0.6905(2) 0.0369(5) Uani 1 1 d . . .
H5 H 0.2857 0.8207 0.7326 0.044 Uiso 1 1 calc R . .
C6 C 0.8768(3) 0.6336(2) 0.83121(15) 0.0173(4) Uani 1 1 d . . .
H6 H 0.8751 0.5615 0.8951 0.021 Uiso 1 1 calc R . .
C7 C 0.9822(3) 0.5959(2) 0.73687(15) 0.0195(4) Uani 1 1 d . . .
H7 H 1.0536 0.4986 0.7384 0.023 Uiso 1 1 calc R . .
C8 C 0.9815(3) 0.7016(2) 0.64114(15) 0.0210(4) Uani 1 1 d . . .
H8 H 1.0531 0.6760 0.5784 0.025 Uiso 1 1 calc R . .
C9 C 0.8738(3) 0.8463(2) 0.63858(15) 0.0203(4) Uani 1 1 d . . .
H9 H 0.8733 0.9180 0.5741 0.024 Uiso 1 1 calc R . .
C10 C 0.7670(3) 0.8845(2) 0.73198(15) 0.0188(4) Uani 1 1 d . . .
H10 H 0.6903 0.9810 0.7290 0.023 Uiso 1 1 calc R . .
C11 C 0.7740(3) 0.77952(19) 0.82953(14) 0.0166(4) Uani 1 1 d . . .
C12 C 0.6485(3) 0.7224(2) 1.01124(14) 0.0197(4) Uani 1 1 d . . .
H12A H 0.7712 0.6786 1.0527 0.024 Uiso 1 1 calc R . .
H12B H 0.6105 0.6453 0.9902 0.024 Uiso 1 1 calc R . .
C13 C 0.4916(3) 0.8023(2) 1.08015(14) 0.0209(4) Uani 1 1 d . . .
H13A H 0.5290 0.8824 1.0962 0.025 Uiso 1 1 calc R . .
H13B H 0.4813 0.7364 1.1509 0.025 Uiso 1 1 calc R . .
C14 C 0.2935(3) 0.8625(2) 1.02420(15) 0.0222(4) Uani 1 1 d . . .
H14A H 0.1971 0.9130 1.0730 0.027 Uiso 1 1 calc R . .
H14B H 0.3007 0.9329 0.9555 0.027 Uiso 1 1 calc R . .
C15 C 0.2307(3) 0.7473(2) 0.99890(15) 0.0229(4) Uani 1 1 d . . .
F1 F 0.92596(19) 0.97416(12) 0.20987(10) 0.0325(3) Uani 1 1 d . A .
F2 F 0.95263(19) 0.67640(13) 0.38108(9) 0.0313(3) Uani 1 1 d . A .
N1 N 0.1914(3) 0.6535(2) 0.97992(15) 0.0307(4) Uani 1 1 d . . .
O1 O 0.67084(19) 0.82773(13) 0.91458(10) 0.0202(3) Uani 1 1 d . . .
P2 P 0.93786(7) 0.82552(5) 0.29559(4) 0.02116(12) Uani 1 1 d . . .
Ru1 Ru 0.681113(19) 0.710667(14) 0.687012(10) 0.01460(6) 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
F3A P2 1.585(2) . ?
F4A P2 1.590(3) . ?
F5A P2 1.604(3) . ?
F6A P2 1.603(3) . ?
F3B P2 1.663(10) . ?
F4B P2 1.600(12) . ?
F5B P2 1.557(11) . ?
F6B P2 1.597(9) . ?
F3C P2 1.61(3) . ?
F4C P2 1.56(3) . ?
F5C P2 1.57(3) . ?
F6C P2 1.62(3) . ?
C1 C5 1.386(3) . ?
C1 C2 1.401(3) . ?
C1 Ru1 2.177(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.427(4) . ?
C2 Ru1 2.177(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(4) . ?
C3 Ru1 2.165(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 Ru1 2.162(2) . ?
C4 H4 0.9500 . ?
C5 Ru1 2.173(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.419(3) . ?
C6 C11 1.419(3) . ?
C6 Ru1 2.2226(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(3) . ?
C7 Ru1 2.1951(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(3) . ?
C8 Ru1 2.1971(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(3) . ?
C9 Ru1 2.2067(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.411(3) . ?
C10 Ru1 2.2209(18) . ?
C10 H10 0.9500 . ?
C11 O1 1.350(2) . ?
C11 Ru1 2.2695(17) . ?
C12 O1 1.449(2) . ?
C12 C13 1.514(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.471(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N1 1.142(3) . ?
F1 P2 1.6079(13) . ?
F2 P2 1.6065(13) . ?

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
C5 C1 C2 109.4(2) . . ?
C5 C1 Ru1 71.29(12) . . ?
C2 C1 Ru1 71.25(12) . . ?
C5 C1 H1 125.3 . . ?
C2 C1 H1 125.3 . . ?
Ru1 C1 H1 123.8 . . ?
C1 C2 C3 106.9(2) . . ?
C1 C2 Ru1 71.20(12) . . ?
C3 C2 Ru1 70.38(12) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
Ru1 C2 H2 123.6 . . ?
C4 C3 C2 106.9(2) . . ?
C4 C3 Ru1 70.75(13) . . ?
C2 C3 Ru1 71.27(12) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
Ru1 C3 H3 123.1 . . ?
C5 C4 C3 108.6(2) . . ?
C5 C4 Ru1 71.74(13) . . ?
C3 C4 Ru1 71.03(13) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Ru1 C4 H4 123.1 . . ?
C1 C5 C4 108.1(2) . . ?
C1 C5 Ru1 71.56(12) . . ?
C4 C5 Ru1 70.86(13) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Ru1 C5 H5 123.3 . . ?
C7 C6 C11 119.63(17) . . ?
C7 C6 Ru1 70.21(10) . . ?
C11 C6 Ru1 73.39(10) . . ?
C7 C6 H6 120.2 . . ?
C11 C6 H6 120.2 . . ?
Ru1 C6 H6 128.4 . . ?
C8 C7 C6 120.49(17) . . ?
C8 C7 Ru1 71.41(10) . . ?
C6 C7 Ru1 72.32(10) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
Ru1 C7 H7 128.8 . . ?
C7 C8 C9 119.73(16) . . ?
C7 C8 Ru1 71.25(10) . . ?
C9 C8 Ru1 71.63(10) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
Ru1 C8 H8 129.3 . . ?
C8 C9 C10 120.11(17) . . ?
C8 C9 Ru1 70.89(11) . . ?
C10 C9 Ru1 71.90(10) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
Ru1 C9 H9 129.7 . . ?
C11 C10 C9 120.16(17) . . ?
C11 C10 Ru1 73.57(10) . . ?
C9 C10 Ru1 70.82(10) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
Ru1 C10 H10 127.8 . . ?
O1 C11 C10 115.46(16) . . ?
O1 C11 C6 124.73(16) . . ?
C10 C11 C6 119.73(16) . . ?
O1 C11 Ru1 130.46(12) . . ?
C10 C11 Ru1 69.83(10) . . ?
C6 C11 Ru1 69.80(10) . . ?
O1 C12 C13 106.29(14) . . ?
O1 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
O1 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 C14 113.10(15) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 111.09(16) . . ?
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 . . ?
N1 C15 C14 176.6(2) . . ?
C11 O1 C12 117.91(14) . . ?
F5B P2 F4C 127.0(19) . . ?
F5B P2 F5C 39.3(16) . . ?
F4C P2 F5C 88(2) . . ?
F5B P2 F3A 155.6(5) . . ?
F4C P2 F3A 28.6(19) . . ?
F5C P2 F3A 116.3(18) . . ?
F5B P2 F4A 113.6(5) . . ?
F4C P2 F4A 119.1(19) . . ?
F5C P2 F4A 152.5(18) . . ?
F3A P2 F4A 90.65(17) . . ?
F5B P2 F6B 91.4(6) . . ?
F4C P2 F6B 35.6(17) . . ?
F5C P2 F6B 52.1(17) . . ?
F3A P2 F6B 64.2(5) . . ?
F4A P2 F6B 154.6(6) . . ?
F5B P2 F4B 90.8(6) . . ?
F4C P2 F4B 140.7(19) . . ?
F5C P2 F4B 129.3(18) . . ?
F3A P2 F4B 113.1(5) . . ?
F4A P2 F4B 23.2(5) . . ?
F6B P2 F4B 170.4(6) . . ?
F5B P2 F6A 66.2(5) . . ?
F4C P2 F6A 61.5(19) . . ?
F5C P2 F6A 27.9(18) . . ?
F3A P2 F6A 89.68(16) . . ?
F4A P2 F6A 176.91(15) . . ?
F6B P2 F6A 26.4(5) . . ?
F4B P2 F6A 157.0(5) . . ?
F5B P2 F5A 24.6(5) . . ?
F4C P2 F5A 151.3(19) . . ?
F5C P2 F5A 63.8(18) . . ?
F3A P2 F5A 176.90(13) . . ?
F4A P2 F5A 89.58(16) . . ?
F6B P2 F5A 115.7(6) . . ?
F4B P2 F5A 67.5(5) . . ?
F6A P2 F5A 89.92(17) . . ?
F5B P2 F2 85.7(4) . . ?
F4C P2 F2 87.5(11) . . ?
F5C P2 F2 83.1(12) . . ?
F3A P2 F2 91.69(10) . . ?
F4A P2 F2 91.36(12) . . ?
F6B P2 F2 85.8(3) . . ?
F4B P2 F2 85.1(4) . . ?
F6A P2 F2 91.70(11) . . ?
F5A P2 F2 91.39(11) . . ?
F5B P2 F1 94.6(4) . . ?
F4C P2 F1 92.9(11) . . ?
F5C P2 F1 97.6(12) . . ?
F3A P2 F1 88.31(10) . . ?
F4A P2 F1 87.93(12) . . ?
F6B P2 F1 94.9(3) . . ?
F4B P2 F1 94.2(4) . . ?
F6A P2 F1 89.01(11) . . ?
F5A P2 F1 88.61(11) . . ?
F2 P2 F1 179.29(8) . . ?
F5B P2 F3C 137.0(15) . . ?
F4C P2 F3C 95(2) . . ?
F5C P2 F3C 169.5(17) . . ?
F3A P2 F3C 66.8(15) . . ?
F4A P2 F3C 24.4(15) . . ?
F6B P2 F3C 130.2(15) . . ?
F4B P2 F3C 46.3(15) . . ?
F6A P2 F3C 156.4(16) . . ?
F5A P2 F3C 113.7(16) . . ?
F2 P2 F3C 86.9(11) . . ?
F1 P2 F3C 92.5(11) . . ?
C4 Ru1 C3 38.22(11) . . ?
C4 Ru1 C5 37.40(10) . . ?
C3 Ru1 C5 63.36(9) . . ?
C4 Ru1 C1 62.40(9) . . ?
C3 Ru1 C1 63.10(9) . . ?
C5 Ru1 C1 37.15(9) . . ?
C4 Ru1 C2 63.54(9) . . ?
C3 Ru1 C2 38.35(10) . . ?
C5 Ru1 C2 63.06(8) . . ?
C1 Ru1 C2 37.55(9) . . ?
C4 Ru1 C7 158.85(10) . . ?
C3 Ru1 C7 122.47(9) . . ?
C5 Ru1 C7 157.50(9) . . ?
C1 Ru1 C7 122.59(8) . . ?
C2 Ru1 C7 106.85(8) . . ?
C4 Ru1 C8 127.98(9) . . ?
C3 Ru1 C8 107.37(8) . . ?
C5 Ru1 C8 164.88(9) . . ?
C1 Ru1 C8 151.67(8) . . ?
C2 Ru1 C8 118.02(8) . . ?
C7 Ru1 C8 37.34(7) . . ?
C4 Ru1 C9 109.09(8) . . ?
C3 Ru1 C9 114.11(8) . . ?
C5 Ru1 C9 132.86(8) . . ?
C1 Ru1 C9 169.99(8) . . ?
C2 Ru1 C9 145.59(9) . . ?
C7 Ru1 C9 67.31(7) . . ?
C8 Ru1 C9 37.48(7) . . ?
C4 Ru1 C10 110.81(8) . . ?
C3 Ru1 C10 138.70(9) . . ?
C5 Ru1 C10 110.80(8) . . ?
C1 Ru1 C10 138.21(8) . . ?
C2 Ru1 C10 173.67(7) . . ?
C7 Ru1 C10 79.44(7) . . ?
C8 Ru1 C10 67.43(7) . . ?
C9 Ru1 C10 37.28(7) . . ?
C4 Ru1 C6 163.37(10) . . ?
C3 Ru1 C6 151.83(10) . . ?
C5 Ru1 C6 126.62(9) . . ?
C1 Ru1 C6 107.57(8) . . ?
C2 Ru1 C6 117.63(8) . . ?
C7 Ru1 C6 37.47(7) . . ?
C8 Ru1 C6 67.41(7) . . ?
C9 Ru1 C6 79.34(7) . . ?
C10 Ru1 C6 66.85(7) . . ?
C4 Ru1 C11 132.47(9) . . ?
C3 Ru1 C11 170.69(9) . . ?
C5 Ru1 C11 109.08(8) . . ?
C1 Ru1 C11 114.72(8) . . ?
C2 Ru1 C11 144.93(9) . . ?
C7 Ru1 C11 66.65(7) . . ?
C8 Ru1 C11 78.76(7) . . ?
C9 Ru1 C11 66.33(7) . . ?
C10 Ru1 C11 36.60(7) . . ?
C6 Ru1 C11 36.82(7) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_CpRuC8ether
_database_code_depnum_ccdc_archive 'CCDC 1013748'
_audit_update_record             
;
2014-07-12 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H21 O3 Ru, F6 P'
_chemical_formula_sum            'C16 H21 F6 O3 P Ru'
_chemical_formula_weight         507.37

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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.573(3)
_cell_length_b                   14.685(4)
_cell_length_c                   14.804(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.135(12)
_cell_angle_gamma                90.00
_cell_volume                     1807.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    7180
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.53
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8847
_exptl_absorpt_correction_T_max  0.9194
_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            8506
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3193
_reflns_number_gt                3021
_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)+(0.0503P)²+11.7195P] 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         3193
_refine_ls_number_parameters     246
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.080
_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
Ru1 Ru 0.34741(4) 0.96460(2) 0.20324(3) 0.01250(14) Uani 1 1 d . . .
O1 O 0.1864(4) 0.9527(2) 0.3372(3) 0.0218(7) Uani 1 1 d . . .
C13 C 0.0708(6) 0.8359(3) 0.3777(4) 0.0256(11) Uani 1 1 d . . .
H13A H -0.0328 0.8604 0.3098 0.031 Uiso 1 1 calc R . .
H13B H 0.0601 0.7690 0.3796 0.031 Uiso 1 1 calc R . .
C14 C -0.0110(6) 0.8565(3) 0.4914(4) 0.0196(9) Uani 1 1 d . . .
H14A H -0.0222 0.7898 0.4937 0.023 Uiso 1 1 calc R . .
H14B H -0.1155 0.8812 0.4246 0.023 Uiso 1 1 calc R . .
O3 O 0.1718(4) 0.8546(2) 0.6961(3) 0.0200(7) Uani 1 1 d . . .
C1 C 0.1516(6) 0.8895(3) 0.0527(4) 0.0208(10) Uani 1 1 d . . .
H1 H 0.0386 0.8852 0.0254 0.025 Uiso 1 1 calc R . .
C2 C 0.2115(6) 0.9557(3) 0.0180(4) 0.0203(10) Uani 1 1 d . . .
H2 H 0.1479 1.0060 -0.0384 0.024 Uiso 1 1 calc R . .
C3 C 0.3753(6) 0.9347(3) 0.0725(4) 0.0206(10) Uani 1 1 d . . .
H3 H 0.4473 0.9677 0.0612 0.025 Uiso 1 1 calc R . .
C4 C 0.4160(6) 0.8562(3) 0.1405(4) 0.0238(10) Uani 1 1 d . . .
H4 H 0.5223 0.8244 0.1861 0.029 Uiso 1 1 calc R . .
C5 C 0.2784(6) 0.8275(3) 0.1286(4) 0.0228(10) Uani 1 1 d . . .
H5 H 0.2704 0.7722 0.1642 0.027 Uiso 1 1 calc R . .
C6 C 0.2492(6) 1.0651(3) 0.2580(4) 0.0188(9) Uani 1 1 d . . .
H6 H 0.1324 1.0810 0.2040 0.023 Uiso 1 1 calc R . .
C7 C 0.3576(6) 1.1100(3) 0.2475(4) 0.0210(10) Uani 1 1 d . . .
H7 H 0.3169 1.1577 0.1871 0.025 Uiso 1 1 calc R . .
C8 C 0.5169(6) 1.0769(3) 0.3083(4) 0.0210(10) Uani 1 1 d . . .
H8 H 0.5876 1.1015 0.2906 0.025 Uiso 1 1 calc R . .
C9 C 0.5639(6) 0.9984(3) 0.3769(4) 0.0220(10) Uani 1 1 d . . .
H9 H 0.6679 0.9682 0.4066 0.026 Uiso 1 1 calc R . .
C10 C 0.4549(6) 0.9520(3) 0.3868(4) 0.0212(10) Uani 1 1 d . . .
H10 H 0.4832 0.8906 0.4239 0.025 Uiso 1 1 calc R . .
C11 C 0.2986(6) 0.9878(3) 0.3307(4) 0.0177(9) Uani 1 1 d . . .
C12 C 0.2027(7) 0.8579(3) 0.3702(5) 0.0249(11) Uani 1 1 d . . .
H12A H 0.3089 0.8475 0.4455 0.030 Uiso 1 1 calc R . .
H12B H 0.1942 0.8184 0.3125 0.030 Uiso 1 1 calc R . .
C15 C 0.0341(6) 0.8988(3) 0.5997(4) 0.0216(10) Uani 1 1 d . . .
H15A H 0.0571 0.9644 0.6011 0.026 Uiso 1 1 calc R . .
H15B H -0.0565 0.8932 0.6028 0.026 Uiso 1 1 calc R . .
C16 C 0.2102(7) 0.8886(4) 0.8002(4) 0.0277(11) Uani 1 1 d . . .
H16A H 0.1222 0.8748 0.8032 0.042 Uiso 1 1 calc R . .
H16B H 0.2257 0.9546 0.8039 0.042 Uiso 1 1 calc R . .
H16C H 0.3093 0.8597 0.8655 0.042 Uiso 1 1 calc R . .
O2 O 0.1104(4) 0.8760(2) 0.4800(3) 0.0201(7) Uani 1 1 d . . .
F6 F 0.8539(4) 0.6715(2) 0.5586(3) 0.0362(8) Uani 1 1 d . . .
F5 F 0.5497(4) 0.7555(2) 0.5273(3) 0.0430(8) Uani 1 1 d . . .
F2 F 0.6891(5) 0.7905(3) 0.4626(3) 0.0542(10) Uani 1 1 d U . .
F4 F 0.7028(5) 0.6312(2) 0.6121(4) 0.0534(11) Uani 1 1 d U . .
F3 F 0.8128(5) 0.7726(2) 0.6502(3) 0.0497(9) Uani 1 1 d . . .
F1 F 0.5808(5) 0.6531(3) 0.4288(4) 0.0648(12) Uani 1 1 d U . .
P1 P 0.70107(16) 0.71152(9) 0.54122(12) 0.0277(3) 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 C3 2.175(4) . ?
Ru1 C2 2.176(5) . ?
Ru1 C4 2.180(5) . ?
Ru1 C1 2.185(4) . ?
Ru1 C5 2.193(5) . ?
Ru1 C9 2.197(5) . ?
Ru1 C10 2.213(5) . ?
Ru1 C8 2.215(4) . ?
Ru1 C7 2.217(5) . ?
Ru1 C6 2.225(4) . ?
Ru1 C11 2.268(4) . ?
O1 C11 1.350(6) . ?
O1 C12 1.449(6) . ?
C13 O2 1.427(6) . ?
C13 C12 1.501(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O2 1.423(5) . ?
C14 C15 1.497(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O3 C15 1.418(6) . ?
O3 C16 1.421(6) . ?
C1 C2 1.418(7) . ?
C1 C5 1.424(7) . ?
C1 H1 1.0000 . ?
C2 C3 1.421(7) . ?
C2 H2 1.0000 . ?
C3 C4 1.411(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.418(7) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.412(7) . ?
C6 C11 1.423(7) . ?
C6 H6 1.0000 . ?
C7 C8 1.418(7) . ?
C7 H7 1.0000 . ?
C8 C9 1.408(7) . ?
C8 H8 1.0000 . ?
C9 C10 1.423(7) . ?
C9 H9 1.0000 . ?
C10 C11 1.415(7) . ?
C10 H10 1.0000 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F6 P1 1.584(3) . ?
F5 P1 1.616(3) . ?
F2 P1 1.593(4) . ?
F4 P1 1.571(4) . ?
F3 P1 1.565(4) . ?
F1 P1 1.585(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
C3 Ru1 C2 38.13(18) . . ?
C3 Ru1 C4 37.82(19) . . ?
C2 Ru1 C4 63.51(19) . . ?
C3 Ru1 C1 63.50(17) . . ?
C2 Ru1 C1 37.96(18) . . ?
C4 Ru1 C1 63.36(18) . . ?
C3 Ru1 C5 63.41(18) . . ?
C2 Ru1 C5 63.57(18) . . ?
C4 Ru1 C5 37.83(19) . . ?
C1 Ru1 C5 37.97(19) . . ?
C3 Ru1 C9 118.09(18) . . ?
C2 Ru1 C9 152.64(18) . . ?
C4 Ru1 C9 106.44(19) . . ?
C1 Ru1 C9 162.58(19) . . ?
C5 Ru1 C9 125.37(19) . . ?
C3 Ru1 C10 145.78(19) . . ?
C2 Ru1 C10 168.90(18) . . ?
C4 Ru1 C10 114.10(19) . . ?
C1 Ru1 C10 130.94(18) . . ?
C5 Ru1 C10 107.48(18) . . ?
C9 Ru1 C10 37.64(18) . . ?
C3 Ru1 C8 106.24(17) . . ?
C2 Ru1 C8 123.22(18) . . ?
C4 Ru1 C8 120.31(18) . . ?
C1 Ru1 C8 159.78(19) . . ?
C5 Ru1 C8 155.53(19) . . ?
C9 Ru1 C8 37.21(19) . . ?
C10 Ru1 C8 67.71(18) . . ?
C3 Ru1 C7 116.66(18) . . ?
C2 Ru1 C7 107.69(18) . . ?
C4 Ru1 C7 149.40(18) . . ?
C1 Ru1 C7 129.10(19) . . ?
C5 Ru1 C7 166.78(19) . . ?
C9 Ru1 C7 67.12(19) . . ?
C10 Ru1 C7 79.83(18) . . ?
C8 Ru1 C7 37.32(18) . . ?
C3 Ru1 C6 143.91(19) . . ?
C2 Ru1 C6 113.90(18) . . ?
C4 Ru1 C6 172.74(18) . . ?
C1 Ru1 C6 110.20(18) . . ?
C5 Ru1 C6 135.00(18) . . ?
C9 Ru1 C6 78.90(18) . . ?
C10 Ru1 C6 67.01(18) . . ?
C8 Ru1 C6 66.91(17) . . ?
C7 Ru1 C6 37.08(17) . . ?
C3 Ru1 C11 174.91(17) . . ?
C2 Ru1 C11 138.15(18) . . ?
C4 Ru1 C11 140.39(18) . . ?
C1 Ru1 C11 111.45(17) . . ?
C5 Ru1 C11 112.39(17) . . ?
C9 Ru1 C11 66.47(17) . . ?
C10 Ru1 C11 36.79(18) . . ?
C8 Ru1 C11 78.76(17) . . ?
C7 Ru1 C11 66.68(17) . . ?
C6 Ru1 C11 36.91(17) . . ?
C11 O1 C12 117.6(4) . . ?
O2 C13 C12 108.2(4) . . ?
O2 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
O2 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
O2 C14 C15 109.2(4) . . ?
O2 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
O2 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C15 O3 C16 111.0(4) . . ?
C2 C1 C5 108.1(4) . . ?
C2 C1 Ru1 70.7(3) . . ?
C5 C1 Ru1 71.3(3) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 H1 125.9 . . ?
Ru1 C1 H1 125.9 . . ?
C1 C2 C3 107.8(4) . . ?
C1 C2 Ru1 71.3(3) . . ?
C3 C2 Ru1 70.9(3) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
Ru1 C2 H2 126.1 . . ?
C4 C3 C2 108.1(4) . . ?
C4 C3 Ru1 71.3(3) . . ?
C2 C3 Ru1 71.0(3) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Ru1 C3 H3 125.9 . . ?
C3 C4 C5 108.5(4) . . ?
C3 C4 Ru1 70.9(3) . . ?
C5 C4 Ru1 71.6(3) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Ru1 C4 H4 125.7 . . ?
C4 C5 C1 107.5(4) . . ?
C4 C5 Ru1 70.6(3) . . ?
C1 C5 Ru1 70.7(3) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Ru1 C5 H5 126.2 . . ?
C7 C6 C11 120.8(4) . . ?
C7 C6 Ru1 71.1(3) . . ?
C11 C6 Ru1 73.2(3) . . ?
C7 C6 H6 119.2 . . ?
C11 C6 H6 119.2 . . ?
Ru1 C6 H6 119.2 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 Ru1 71.8(3) . . ?
C8 C7 Ru1 71.3(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
Ru1 C7 H7 119.7 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 Ru1 70.7(3) . . ?
C7 C8 Ru1 71.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
Ru1 C8 H8 119.8 . . ?
C8 C9 C10 121.3(5) . . ?
C8 C9 Ru1 72.1(3) . . ?
C10 C9 Ru1 71.8(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
Ru1 C9 H9 118.8 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 Ru1 73.7(3) . . ?
C9 C10 Ru1 70.6(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
Ru1 C10 H10 120.1 . . ?
O1 C11 C10 125.1(4) . . ?
O1 C11 C6 115.5(4) . . ?
C10 C11 C6 119.4(4) . . ?
O1 C11 Ru1 131.5(3) . . ?
C10 C11 Ru1 69.5(3) . . ?
C6 C11 Ru1 69.9(2) . . ?
O1 C12 C13 108.0(4) . . ?
O1 C12 H12A 110.1 . . ?
C13 C12 H12A 110.1 . . ?
O1 C12 H12B 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O3 C15 C14 109.7(4) . . ?
O3 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
O3 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 O2 C13 110.4(4) . . ?
F3 P1 F4 92.9(2) . . ?
F3 P1 F6 90.0(2) . . ?
F4 P1 F6 91.30(19) . . ?
F3 P1 F1 177.1(2) . . ?
F4 P1 F1 88.0(3) . . ?
F6 P1 F1 92.6(2) . . ?
F3 P1 F2 90.3(2) . . ?
F4 P1 F2 176.5(2) . . ?
F6 P1 F2 90.09(19) . . ?
F1 P1 F2 88.7(3) . . ?
F3 P1 F5 87.7(2) . . ?
F4 P1 F5 89.29(19) . . ?
F6 P1 F5 177.7(2) . . ?
F1 P1 F5 89.6(2) . . ?
F2 P1 F5 89.44(19) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.576
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.133
####################################################################### 
# 
# 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_CpRuC6PF6
_database_code_depnum_ccdc_archive 'CCDC 1013749'
_audit_update_record             
;
2014-07-12 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H22 N O Ru, F6 P'
_chemical_formula_sum            'C18 H22 F6 N O P Ru'
_chemical_formula_weight         514.41

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'
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'
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           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.871(2)
_cell_length_b                   19.268(5)
_cell_length_c                   20.870(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.111(4)
_cell_angle_gamma                90.00
_cell_volume                     3947.0(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    3159
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.57
_exptl_crystal_description       needele
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7520
_exptl_absorpt_correction_T_max  0.9851
_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            8906
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3380
_reflns_number_gt                2601
_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)+(0.0474P)²+0.0000P] 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         3380
_refine_ls_number_parameters     308
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.005
_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
F1A F 0.1999(4) 0.11836(17) 0.38325(14) 0.0409(11) Uani 0.832(7) 1 d PU A 1
F2A F 0.3152(5) 0.0049(2) 0.2924(2) 0.0658(14) Uani 0.832(7) 1 d PU A 1
F3A F 0.1407(5) 0.0807(3) 0.2816(2) 0.0473(14) Uani 0.832(7) 1 d PU A 1
F4A F 0.3734(3) 0.0437(3) 0.39419(17) 0.0509(14) Uani 0.832(7) 1 d PU A 1
F5A F 0.1584(7) 0.0059(3) 0.3653(3) 0.0458(15) Uani 0.832(7) 1 d PU A 1
F6A F 0.3545(4) 0.1180(3) 0.31024(16) 0.0425(12) Uani 0.832(7) 1 d PU A 1
F1B F 0.169(2) 0.1123(13) 0.2963(12) 0.047(6) Uani 0.168(7) 1 d PU A 2
F2B F 0.3538(17) -0.0031(10) 0.3708(9) 0.043(5) Uani 0.168(7) 1 d PU A 2
F3B F 0.137(4) 0.0333(16) 0.3732(18) 0.054(8) Uani 0.168(7) 1 d PU A 2
F4B F 0.3882(16) 0.0793(10) 0.2961(8) 0.027(4) Uani 0.168(7) 1 d PU A 2
F5B F 0.214(2) 0.0029(11) 0.2799(7) 0.058(6) Uani 0.168(7) 1 d PU A 2
F6B F 0.310(3) 0.1052(12) 0.3905(9) 0.066(7) Uani 0.168(7) 1 d PU A 2
P1 P 0.25811(11) 0.06018(6) 0.33678(5) 0.0260(3) Uani 1 1 d . . .
C1 C 0.6532(5) -0.0295(2) 0.4291(2) 0.0336(11) Uani 1 1 d . . .
H1 H 0.5619 -0.0302 0.4458 0.040 Uiso 1 1 calc R . .
C2 C 0.6777(5) -0.0265(2) 0.3631(2) 0.0349(12) Uani 1 1 d . . .
H2 H 0.6065 -0.0250 0.3252 0.042 Uiso 1 1 calc R . .
C3 C 0.8213(5) -0.0295(2) 0.36031(19) 0.0323(11) Uani 1 1 d . . .
H3 H 0.8686 -0.0307 0.3203 0.039 Uiso 1 1 calc R . .
C4 C 0.8847(4) -0.0349(2) 0.4248(2) 0.0274(10) Uani 1 1 d . . .
H4 H 0.9846 -0.0400 0.4380 0.033 Uiso 1 1 calc R . .
C5 C 0.7813(4) -0.0352(2) 0.4665(2) 0.0279(10) Uani 1 1 d . . .
H5 H 0.7957 -0.0397 0.5145 0.034 Uiso 1 1 calc R . .
C6 C 0.6794(4) 0.1546(2) 0.45570(17) 0.0237(9) Uani 1 1 d . . .
H6 H 0.6069 0.1482 0.4852 0.028 Uiso 1 1 calc R . .
C7 C 0.6451(5) 0.1541(2) 0.38763(19) 0.0284(10) Uani 1 1 d . . .
H7 H 0.5479 0.1474 0.3697 0.034 Uiso 1 1 calc R . .
C8 C 0.7473(4) 0.1507(2) 0.34620(18) 0.0262(10) Uani 1 1 d . . .
H8 H 0.7212 0.1417 0.2993 0.031 Uiso 1 1 calc R . .
C9 C 0.8866(4) 0.1463(2) 0.37105(18) 0.0252(10) Uani 1 1 d . . .
H9 H 0.9573 0.1350 0.3417 0.030 Uiso 1 1 calc R . .
C10 C 0.9214(4) 0.1470(2) 0.43861(17) 0.0218(9) Uani 1 1 d . . .
H10 H 1.0164 0.1351 0.4567 0.026 Uiso 1 1 calc R . .
C11 C 0.8190(4) 0.1536(2) 0.48056(17) 0.0220(9) Uani 1 1 d . . .
C12 C 0.7579(4) 0.1579(2) 0.58841(17) 0.0244(10) Uani 1 1 d . . .
H12A H 0.7053 0.1141 0.5857 0.029 Uiso 1 1 calc R . .
H12B H 0.6942 0.1969 0.5776 0.029 Uiso 1 1 calc R . .
C13 C 0.8303(4) 0.1672(2) 0.65570(17) 0.0258(10) Uani 1 1 d . . .
H13A H 0.8912 0.2081 0.6565 0.031 Uiso 1 1 calc R . .
H13B H 0.8870 0.1258 0.6675 0.031 Uiso 1 1 calc R . .
C14 C 0.7272(4) 0.1772(2) 0.70457(17) 0.0262(10) Uani 1 1 d . . .
H14A H 0.6732 0.1342 0.7069 0.031 Uiso 1 1 calc R . .
H14B H 0.6637 0.2151 0.6897 0.031 Uiso 1 1 calc R . .
C15 C 0.7957(4) 0.1948(2) 0.77188(18) 0.0264(10) Uani 1 1 d . . .
H15A H 0.8590 0.1569 0.7868 0.032 Uiso 1 1 calc R . .
H15B H 0.8499 0.2378 0.7695 0.032 Uiso 1 1 calc R . .
C16 C 0.6934(4) 0.2050(2) 0.82041(17) 0.0264(10) Uani 1 1 d . . .
H16A H 0.6336 0.1637 0.8201 0.032 Uiso 1 1 calc R . .
H16B H 0.6354 0.2457 0.8077 0.032 Uiso 1 1 calc R . .
C17 C 0.7638(4) 0.2163(2) 0.88915(17) 0.0261(10) Uani 1 1 d . . .
H17A H 0.8343 0.1802 0.8992 0.031 Uiso 1 1 calc R . .
H17B H 0.8093 0.2621 0.8918 0.031 Uiso 1 1 calc R . .
C18 C 0.6643(4) 0.2129(2) 0.93611(19) 0.0278(10) Uani 1 1 d . . .
N1 N 0.5836(4) 0.2095(2) 0.97157(17) 0.0365(9) Uani 1 1 d . . .
O1 O 0.8616(3) 0.15630(15) 0.54443(11) 0.0253(7) Uani 1 1 d . . .
Ru1 Ru 0.77311(3) 0.062495(16) 0.412697(13) 0.01828(13) 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
F1A P1 1.627(3) . ?
F2A P1 1.556(4) . ?
F3A P1 1.594(4) . ?
F4A P1 1.594(3) . ?
F5A P1 1.594(6) . ?
F6A P1 1.601(4) . ?
F1B P1 1.53(2) . ?
F2B P1 1.655(15) . ?
F3B P1 1.57(4) . ?
F4B P1 1.654(17) . ?
F5B P1 1.644(17) . ?
F6B P1 1.465(17) . ?
C1 C5 1.418(5) . ?
C1 C2 1.424(6) . ?
C1 Ru1 2.179(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.426(7) . ?
C2 Ru1 2.167(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.426(5) . ?
C3 Ru1 2.162(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.411(6) . ?
C4 Ru1 2.178(4) . ?
C4 H4 1.0000 . ?
C5 Ru1 2.189(4) . ?
C5 H5 1.0000 . ?
C6 C11 1.420(5) . ?
C6 C7 1.425(5) . ?
C6 Ru1 2.233(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.398(6) . ?
C7 Ru1 2.201(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.420(5) . ?
C8 Ru1 2.192(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.415(5) . ?
C9 Ru1 2.196(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.412(6) . ?
C10 Ru1 2.218(4) . ?
C10 H10 1.0000 . ?
C11 O1 1.355(4) . ?
C11 Ru1 2.271(4) . ?
C12 O1 1.447(5) . ?
C12 C13 1.517(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.531(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.517(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.542(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.461(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N1 1.146(5) . ?

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
F6B P1 F1B 99.7(13) . . ?
F6B P1 F2A 137.8(11) . . ?
F1B P1 F2A 110.1(10) . . ?
F6B P1 F3B 92.7(15) . . ?
F1B P1 F3B 93.6(15) . . ?
F2A P1 F3B 113.9(11) . . ?
F6B P1 F5A 106.4(9) . . ?
F1B P1 F5A 107.3(10) . . ?
F2A P1 F5A 92.9(3) . . ?
F3B P1 F5A 21.8(10) . . ?
F6B P1 F4A 51.6(10) . . ?
F1B P1 F4A 150.3(10) . . ?
F2A P1 F4A 92.1(2) . . ?
F3B P1 F4A 95.2(14) . . ?
F5A P1 F4A 90.5(3) . . ?
F6B P1 F3A 125.0(11) . . ?
F1B P1 F3A 26.8(10) . . ?
F2A P1 F3A 91.2(2) . . ?
F3B P1 F3A 84.2(13) . . ?
F5A P1 F3A 90.1(3) . . ?
F4A P1 F3A 176.6(3) . . ?
F6B P1 F6A 71.4(8) . . ?
F1B P1 F6A 71.2(9) . . ?
F2A P1 F6A 90.2(2) . . ?
F3B P1 F6A 155.1(10) . . ?
F5A P1 F6A 176.9(3) . . ?
F4A P1 F6A 89.8(2) . . ?
F3A P1 F6A 89.5(2) . . ?
F6B P1 F1A 41.7(11) . . ?
F1B P1 F1A 70.1(10) . . ?
F2A P1 F1A 179.4(2) . . ?
F3B P1 F1A 66.6(11) . . ?
F5A P1 F1A 87.6(2) . . ?
F4A P1 F1A 87.6(2) . . ?
F3A P1 F1A 89.1(2) . . ?
F6A P1 F1A 89.3(2) . . ?
F6B P1 F5B 173.0(13) . . ?
F1B P1 F5B 87.1(12) . . ?
F2A P1 F5B 36.4(8) . . ?
F3B P1 F5B 88.5(14) . . ?
F5A P1 F5B 72.8(7) . . ?
F4A P1 F5B 121.4(8) . . ?
F3A P1 F5B 62.0(8) . . ?
F6A P1 F5B 109.7(7) . . ?
F1A P1 F5B 144.1(9) . . ?
F6B P1 F4B 91.9(11) . . ?
F1B P1 F4B 90.0(11) . . ?
F2A P1 F4B 59.8(7) . . ?
F3B P1 F4B 173.6(12) . . ?
F5A P1 F4B 151.8(7) . . ?
F4A P1 F4B 84.2(5) . . ?
F3A P1 F4B 96.8(6) . . ?
F6A P1 F4B 31.3(6) . . ?
F1A P1 F4B 119.7(7) . . ?
F5B P1 F4B 86.4(9) . . ?
F6B P1 F2B 88.3(12) . . ?
F1B P1 F2B 171.5(11) . . ?
F2A P1 F2B 61.6(8) . . ?
F3B P1 F2B 88.8(13) . . ?
F5A P1 F2B 72.8(7) . . ?
F4A P1 F2B 37.0(7) . . ?
F3A P1 F2B 146.1(8) . . ?
F6A P1 F2B 109.1(6) . . ?
F1A P1 F2B 118.3(8) . . ?
F5B P1 F2B 84.8(10) . . ?
F4B P1 F2B 86.9(9) . . ?
C5 C1 C2 107.6(4) . . ?
C5 C1 Ru1 71.4(2) . . ?
C2 C1 Ru1 70.4(3) . . ?
C5 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
Ru1 C1 H1 126.1 . . ?
C1 C2 C3 108.0(3) . . ?
C1 C2 Ru1 71.3(2) . . ?
C3 C2 Ru1 70.6(2) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Ru1 C2 H2 126.0 . . ?
C2 C3 C4 107.7(4) . . ?
C2 C3 Ru1 70.9(3) . . ?
C4 C3 Ru1 71.4(2) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Ru1 C3 H3 126.1 . . ?
C5 C4 C3 108.0(4) . . ?
C5 C4 Ru1 71.6(3) . . ?
C3 C4 Ru1 70.2(2) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Ru1 C4 H4 126.0 . . ?
C4 C5 C1 108.7(4) . . ?
C4 C5 Ru1 70.7(2) . . ?
C1 C5 Ru1 70.7(2) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Ru1 C5 H5 125.6 . . ?
C11 C6 C7 118.8(4) . . ?
C11 C6 Ru1 73.1(2) . . ?
C7 C6 Ru1 70.0(2) . . ?
C11 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
Ru1 C6 H6 120.2 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 Ru1 71.1(2) . . ?
C6 C7 Ru1 72.5(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
Ru1 C7 H7 119.3 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 Ru1 71.8(2) . . ?
C9 C8 Ru1 71.3(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
Ru1 C8 H8 119.1 . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 Ru1 72.1(2) . . ?
C8 C9 Ru1 70.9(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
Ru1 C9 H9 120.1 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 Ru1 73.8(2) . . ?
C9 C10 Ru1 70.5(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
Ru1 C10 H10 119.5 . . ?
O1 C11 C10 116.5(3) . . ?
O1 C11 C6 123.1(4) . . ?
C10 C11 C6 120.4(3) . . ?
O1 C11 Ru1 131.5(3) . . ?
C10 C11 Ru1 69.6(2) . . ?
C6 C11 Ru1 70.1(2) . . ?
O1 C12 C13 107.1(3) . . ?
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 110.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 112.3(3) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 112.4(3) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 111.9(3) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 110.4(3) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N1 C18 C17 178.0(4) . . ?
C11 O1 C12 117.3(3) . . ?
C3 Ru1 C2 38.46(18) . . ?
C3 Ru1 C4 38.37(15) . . ?
C2 Ru1 C4 64.01(16) . . ?
C3 Ru1 C1 64.19(19) . . ?
C2 Ru1 C1 38.27(17) . . ?
C4 Ru1 C1 63.71(18) . . ?
C3 Ru1 C5 63.68(17) . . ?
C2 Ru1 C5 63.58(16) . . ?
C4 Ru1 C5 37.71(16) . . ?
C1 Ru1 C5 37.90(15) . . ?
C3 Ru1 C8 109.42(16) . . ?
C2 Ru1 C8 107.20(15) . . ?
C4 Ru1 C8 139.92(16) . . ?
C1 Ru1 C8 134.55(15) . . ?
C5 Ru1 C8 170.78(14) . . ?
C3 Ru1 C9 104.69(17) . . ?
C2 Ru1 C9 127.37(16) . . ?
C4 Ru1 C9 113.98(17) . . ?
C1 Ru1 C9 165.61(15) . . ?
C5 Ru1 C9 147.42(15) . . ?
C8 Ru1 C9 37.77(15) . . ?
C3 Ru1 C7 133.53(14) . . ?
C2 Ru1 C7 108.17(15) . . ?
C4 Ru1 C7 171.62(14) . . ?
C1 Ru1 C7 112.45(17) . . ?
C5 Ru1 C7 143.15(18) . . ?
C8 Ru1 C7 37.11(16) . . ?
C9 Ru1 C7 67.71(16) . . ?
C3 Ru1 C10 123.40(17) . . ?
C2 Ru1 C10 160.06(18) . . ?
C4 Ru1 C10 106.99(15) . . ?
C1 Ru1 C10 156.17(15) . . ?
C5 Ru1 C10 121.26(14) . . ?
C8 Ru1 C10 67.32(14) . . ?
C9 Ru1 C10 37.40(13) . . ?
C7 Ru1 C10 79.42(15) . . ?
C3 Ru1 C6 167.83(16) . . ?
C2 Ru1 C6 130.05(17) . . ?
C4 Ru1 C6 149.83(14) . . ?
C1 Ru1 C6 109.15(18) . . ?
C5 Ru1 C6 118.09(16) . . ?
C8 Ru1 C6 67.25(15) . . ?
C9 Ru1 C6 79.97(17) . . ?
C7 Ru1 C6 37.49(13) . . ?
C10 Ru1 C6 67.01(15) . . ?
C3 Ru1 C11 155.41(16) . . ?
C2 Ru1 C11 163.31(18) . . ?
C4 Ru1 C11 121.97(14) . . ?
C1 Ru1 C11 127.37(17) . . ?
C5 Ru1 C11 110.53(15) . . ?
C8 Ru1 C11 78.31(14) . . ?
C9 Ru1 C11 66.56(15) . . ?
C7 Ru1 C11 66.39(13) . . ?
C10 Ru1 C11 36.63(14) . . ?
C6 Ru1 C11 36.74(13) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.102


