# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

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

data_JJ-RuEtBu
_database_code_depnum_ccdc_archive 'CCDC 1430280'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H64 O6 P2 Ru'
_chemical_formula_sum            'C32 H64 O6 P2 Ru'
_chemical_formula_weight         707.84

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.7593(4)
_cell_length_b                   13.9460(5)
_cell_length_c                   15.6865(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.930(3)
_cell_angle_gamma                90
_cell_volume                     1905.97(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3761
_cell_measurement_theta_min      3.9480
_cell_measurement_theta_max      28.5980

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    0.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.84379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8850
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.628
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3736
_reflns_number_gt                3366
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+1.0351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3736
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3899(2) 0.09372(16) 0.68667(14) 0.0231(5) Uani 1 1 d . . . . .
C2 C 0.7446(3) 0.29518(16) 0.86070(14) 0.0231(5) Uani 1 1 d . . . . .
C3 C 0.8021(3) 0.38216(19) 0.91201(18) 0.0392(6) Uani 1 1 d . . . . .
H3A H 0.8053 0.3659 0.9723 0.047 Uiso 1 1 calc R U . . .
H3B H 0.9069 0.3941 0.9001 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7144(3) 0.47402(19) 0.89795(18) 0.0453(7) Uani 1 1 d . . . . .
H4A H 0.7622 0.5229 0.9347 0.068 Uiso 1 1 calc R U . . .
H4B H 0.6107 0.4646 0.9110 0.068 Uiso 1 1 calc R U . . .
H4C H 0.7140 0.4934 0.8392 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7997(2) 0.30929(15) 0.65580(14) 0.0224(5) Uani 1 1 d . . . . .
H5A H 0.8571 0.3117 0.7121 0.027 Uiso 1 1 calc R U . . .
H5B H 0.8733 0.3061 0.6137 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7076(3) 0.40186(15) 0.64173(14) 0.0248(5) Uani 1 1 d . . . . .
H6A H 0.6523 0.4005 0.5849 0.030 Uiso 1 1 calc R U . . .
H6B H 0.6324 0.4046 0.6829 0.030 Uiso 1 1 calc R U . . .
C7 C 0.8054(3) 0.49196(16) 0.65045(17) 0.0328(6) Uani 1 1 d . . . . .
H7A H 0.8734 0.4929 0.6054 0.039 Uiso 1 1 calc R U . . .
H7B H 0.8685 0.4907 0.7050 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7085(3) 0.58283(17) 0.64498(18) 0.0408(6) Uani 1 1 d . . . . .
H8A H 0.7745 0.6379 0.6511 0.061 Uiso 1 1 calc R U . . .
H8B H 0.6421 0.5827 0.6900 0.061 Uiso 1 1 calc R U . . .
H8C H 0.6478 0.5852 0.5904 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5929(2) 0.20058(15) 0.53815(13) 0.0214(5) Uani 1 1 d . . . . .
H9A H 0.5359 0.1412 0.5284 0.026 Uiso 1 1 calc R U . . .
H9B H 0.5193 0.2527 0.5324 0.026 Uiso 1 1 calc R U . . .
C10 C 0.7005(3) 0.21115(17) 0.46794(14) 0.0251(5) Uani 1 1 d . . . . .
H10A H 0.7578 0.2704 0.4768 0.030 Uiso 1 1 calc R U . . .
H10B H 0.7735 0.1586 0.4723 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6150(3) 0.21165(17) 0.37848(14) 0.0279(5) Uani 1 1 d . . . . .
H11A H 0.5536 0.1538 0.3707 0.034 Uiso 1 1 calc R U . . .
H11B H 0.5457 0.2661 0.3732 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7220(3) 0.2171(2) 0.30849(15) 0.0379(6) Uani 1 1 d . . . . .
H12A H 0.6628 0.2169 0.2535 0.057 Uiso 1 1 calc R U . . .
H12B H 0.7897 0.1628 0.3128 0.057 Uiso 1 1 calc R U . . .
H12C H 0.7812 0.2751 0.3150 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8297(2) 0.10655(15) 0.65067(14) 0.0218(5) Uani 1 1 d . . . . .
H13A H 0.9109 0.1281 0.6176 0.026 Uiso 1 1 calc R U . . .
H13B H 0.8742 0.0983 0.7095 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7729(2) 0.00918(15) 0.61609(14) 0.0241(5) Uani 1 1 d . . . . .
H14A H 0.6945 -0.0143 0.6502 0.029 Uiso 1 1 calc R U . . .
H14B H 0.7266 0.0168 0.5576 0.029 Uiso 1 1 calc R U . . .
C15 C 0.9015(3) -0.06408(16) 0.61791(15) 0.0279(5) Uani 1 1 d . . . . .
H15A H 0.9844 -0.0376 0.5889 0.033 Uiso 1 1 calc R U . . .
H15B H 0.9409 -0.0762 0.6770 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8509(3) -0.15838(17) 0.57579(17) 0.0333(6) Uani 1 1 d . . . . .
H16A H 0.9364 -0.2017 0.5788 0.050 Uiso 1 1 calc R U . . .
H16B H 0.8138 -0.1472 0.5169 0.050 Uiso 1 1 calc R U . . .
H16C H 0.7704 -0.1858 0.6051 0.050 Uiso 1 1 calc R U . . .
O1 O 0.32987(19) 0.03056(11) 0.65093(11) 0.0332(4) Uani 1 1 d . . . . .
O2 O 0.60902(16) 0.30316(10) 0.82034(9) 0.0216(3) Uani 1 1 d . . . . .
O3 O 0.82683(17) 0.22369(11) 0.86060(10) 0.0287(4) Uani 1 1 d . . . . .
P1 P 0.68452(6) 0.20008(4) 0.64823(3) 0.01843(13) Uani 1 1 d . . . . .
Ru1 Ru 0.5000 0.18966(2) 0.7500 0.01807(8) Uani 1 2 d S T P . .


_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 O1 1.143(3) . ?
C1 Ru1 1.873(2) . ?
C2 O3 1.230(3) . ?
C2 O2 1.291(3) . ?
C2 C3 1.513(3) . ?
C3 C4 1.499(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.526(3) . ?
C5 P1 1.824(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.519(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.523(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.529(3) . ?
C9 P1 1.828(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.521(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.517(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.526(3) . ?
C13 P1 1.820(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.519(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.517(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O2 Ru1 2.1018(14) . ?
P1 Ru1 2.3906(5) . ?
Ru1 C1 1.873(2) 2_656 ?
Ru1 O2 2.1018(14) 2_656 ?
Ru1 P1 2.3906(5) 2_656 ?

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
O1 C1 Ru1 175.11(19) . . ?
O3 C2 O2 125.3(2) . . ?
O3 C2 C3 119.2(2) . . ?
O2 C2 C3 115.51(19) . . ?
C4 C3 C2 118.0(2) . . ?
C4 C3 H3A 107.8 . . ?
C2 C3 H3A 107.8 . . ?
C4 C3 H3B 107.8 . . ?
C2 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 114.63(15) . . ?
C6 C5 H5A 108.6 . . ?
P1 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
P1 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 C5 113.72(18) . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 112.2(2) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 115.94(15) . . ?
C10 C9 H9A 108.3 . . ?
P1 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
P1 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C9 112.55(18) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 112.7(2) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 115.39(15) . . ?
C14 C13 H13A 108.4 . . ?
P1 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
P1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C13 112.21(18) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 113.10(19) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 O2 Ru1 122.50(13) . . ?
C13 P1 C5 102.51(10) . . ?
C13 P1 C9 105.10(10) . . ?
C5 P1 C9 104.14(10) . . ?
C13 P1 Ru1 117.50(7) . . ?
C5 P1 Ru1 114.51(7) . . ?
C9 P1 Ru1 111.71(7) . . ?
C1 Ru1 C1 88.83(13) 2_656 . ?
C1 Ru1 O2 175.90(7) 2_656 2_656 ?
C1 Ru1 O2 94.50(8) . 2_656 ?
C1 Ru1 O2 94.50(8) 2_656 . ?
C1 Ru1 O2 175.90(7) . . ?
O2 Ru1 O2 82.27(8) 2_656 . ?
C1 Ru1 P1 92.93(7) 2_656 . ?
C1 Ru1 P1 92.05(7) . . ?
O2 Ru1 P1 84.58(4) 2_656 . ?
O2 Ru1 P1 90.17(4) . . ?
C1 Ru1 P1 92.05(7) 2_656 2_656 ?
C1 Ru1 P1 92.93(7) . 2_656 ?
O2 Ru1 P1 90.17(4) 2_656 2_656 ?
O2 Ru1 P1 84.58(4) . 2_656 ?
P1 Ru1 P1 173.03(3) . 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C2 C3 C4 168.5(2) . . . . ?
O2 C2 C3 C4 -12.0(3) . . . . ?
P1 C5 C6 C7 178.60(16) . . . . ?
C5 C6 C7 C8 -174.2(2) . . . . ?
P1 C9 C10 C11 -179.56(16) . . . . ?
C9 C10 C11 C12 -177.1(2) . . . . ?
P1 C13 C14 C15 178.35(15) . . . . ?
C13 C14 C15 C16 -174.30(19) . . . . ?
O3 C2 O2 Ru1 2.7(3) . . . . ?
C3 C2 O2 Ru1 -176.80(15) . . . . ?
C14 C13 P1 C5 -160.41(16) . . . . ?
C14 C13 P1 C9 -51.80(18) . . . . ?
C14 C13 P1 Ru1 73.11(17) . . . . ?
C6 C5 P1 C13 171.20(16) . . . . ?
C6 C5 P1 C9 61.87(18) . . . . ?
C6 C5 P1 Ru1 -60.41(17) . . . . ?
C10 C9 P1 C13 -53.90(18) . . . . ?
C10 C9 P1 C5 53.52(18) . . . . ?
C10 C9 P1 Ru1 177.62(13) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_Ruisobutbi
_database_code_depnum_ccdc_archive 'CCDC 1430281'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H68 O6 P2 Ru'
_chemical_formula_sum            'C34 H68 O6 P2 Ru'
_chemical_formula_weight         735.89

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.4889(8)
_cell_length_b                   9.0891(4)
_cell_length_c                   38.7408(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.185(3)
_cell_angle_gamma                90
_cell_volume                     7740.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    109.95(10)
_cell_measurement_reflns_used    7307
_cell_measurement_theta_min      3.5470
_cell_measurement_theta_max      27.9620

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.526
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.88126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20311
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6793
_reflns_number_gt                5975
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+5.7963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6793
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.67141(9) 0.2281(2) 0.08560(5) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.73634(10) 0.1966(2) 0.08209(5) 0.0240(5) Uani 1 1 d . . . . .
H2 H 0.7533 0.1290 0.1014 0.029 Uiso 1 1 calc R U . . .
C3 C 0.77742(12) 0.3283(3) 0.08686(10) 0.0608(9) Uani 1 1 d . . . . .
H3A H 0.7751 0.3774 0.1085 0.091 Uiso 1 1 calc R U . . .
H3B H 0.7649 0.3945 0.0674 0.091 Uiso 1 1 calc R U . . .
H3C H 0.8185 0.2973 0.0878 0.091 Uiso 1 1 calc R U . . .
C4 C 0.73802(13) 0.1159(4) 0.04862(8) 0.0640(10) Uani 1 1 d . . . . .
H4A H 0.7115 0.0321 0.0465 0.096 Uiso 1 1 calc R U . . .
H4B H 0.7788 0.0836 0.0491 0.096 Uiso 1 1 calc R U . . .
H4C H 0.7248 0.1802 0.0288 0.096 Uiso 1 1 calc R U . . .
C5 C 0.61633(9) 0.6223(2) 0.17314(5) 0.0177(4) Uani 1 1 d . . . . .
C6 C 0.66091(9) 0.6747(2) 0.20667(5) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.6745 0.7733 0.2017 0.023 Uiso 1 1 calc R U . . .
C7 C 0.71738(10) 0.5800(2) 0.21703(5) 0.0236(5) Uani 1 1 d . . . . .
H7A H 0.7373 0.5730 0.1975 0.035 Uiso 1 1 calc R U . . .
H7B H 0.7060 0.4835 0.2233 0.035 Uiso 1 1 calc R U . . .
H7C H 0.7446 0.6237 0.2368 0.035 Uiso 1 1 calc R U . . .
C8 C 0.62731(11) 0.6905(3) 0.23666(6) 0.0328(6) Uani 1 1 d . . . . .
H8A H 0.5920 0.7511 0.2291 0.049 Uiso 1 1 calc R U . . .
H8B H 0.6537 0.7352 0.2566 0.049 Uiso 1 1 calc R U . . .
H8C H 0.6150 0.5951 0.2432 0.049 Uiso 1 1 calc R U . . .
C9 C 0.53522(9) 0.3128(2) 0.07356(5) 0.0174(4) Uani 1 1 d . . . . .
C10 C 0.50619(9) 0.4824(2) 0.12112(5) 0.0174(4) Uani 1 1 d . . . . .
C11 C 0.52418(9) 0.0555(2) 0.13154(5) 0.0184(4) Uani 1 1 d . . . . .
H11A H 0.5310 0.0265 0.1086 0.022 Uiso 1 1 calc R U . . .
H11B H 0.5320 -0.0296 0.1469 0.022 Uiso 1 1 calc R U . . .
C12 C 0.45763(9) 0.1004(2) 0.12759(6) 0.0232(5) Uani 1 1 d . . . . .
H12A H 0.4527 0.1494 0.1491 0.028 Uiso 1 1 calc R U . . .
H12B H 0.4473 0.1705 0.1084 0.028 Uiso 1 1 calc R U . . .
C13 C 0.41361(10) -0.0282(3) 0.12038(6) 0.0280(5) Uani 1 1 d . . . . .
H13A H 0.3724 0.0096 0.1141 0.034 Uiso 1 1 calc R U . . .
H13B H 0.4213 -0.0832 0.1003 0.034 Uiso 1 1 calc R U . . .
C14 C 0.41860(12) -0.1310(3) 0.15146(8) 0.0463(7) Uani 1 1 d . . . . .
H14A H 0.3900 -0.2099 0.1454 0.069 Uiso 1 1 calc R U . . .
H14B H 0.4099 -0.0780 0.1713 0.069 Uiso 1 1 calc R U . . .
H14C H 0.4591 -0.1704 0.1575 0.069 Uiso 1 1 calc R U . . .
C15 C 0.65001(9) 0.1011(2) 0.16107(5) 0.0164(4) Uani 1 1 d . . . . .
H15A H 0.6444 0.0151 0.1749 0.020 Uiso 1 1 calc R U . . .
H15B H 0.6614 0.0672 0.1396 0.020 Uiso 1 1 calc R U . . .
C16 C 0.70170(9) 0.1941(2) 0.18212(5) 0.0192(4) Uani 1 1 d . . . . .
H16A H 0.7061 0.2823 0.1688 0.023 Uiso 1 1 calc R U . . .
H16B H 0.6910 0.2244 0.2041 0.023 Uiso 1 1 calc R U . . .
C17 C 0.76205(9) 0.1144(2) 0.19053(6) 0.0228(5) Uani 1 1 d . . . . .
H17A H 0.7733 0.0851 0.1687 0.027 Uiso 1 1 calc R U . . .
H17B H 0.7580 0.0259 0.2039 0.027 Uiso 1 1 calc R U . . .
C18 C 0.81220(10) 0.2110(3) 0.21183(6) 0.0305(5) Uani 1 1 d . . . . .
H18A H 0.8498 0.1573 0.2167 0.046 Uiso 1 1 calc R U . . .
H18B H 0.8016 0.2386 0.2337 0.046 Uiso 1 1 calc R U . . .
H18C H 0.8168 0.2978 0.1985 0.046 Uiso 1 1 calc R U . . .
C19 C 0.56027(9) 0.2480(2) 0.19177(5) 0.0181(4) Uani 1 1 d . . . . .
H19A H 0.5882 0.3245 0.2025 0.022 Uiso 1 1 calc R U . . .
H19B H 0.5196 0.2894 0.1874 0.022 Uiso 1 1 calc R U . . .
C20 C 0.56321(10) 0.1227(2) 0.21842(5) 0.0210(5) Uani 1 1 d . . . . .
H20A H 0.5427 0.0370 0.2065 0.025 Uiso 1 1 calc R U . . .
H20B H 0.6054 0.0966 0.2276 0.025 Uiso 1 1 calc R U . . .
C21 C 0.53373(10) 0.1646(2) 0.24897(5) 0.0244(5) Uani 1 1 d . . . . .
H21A H 0.5510 0.2568 0.2590 0.029 Uiso 1 1 calc R U . . .
H21B H 0.4906 0.1802 0.2399 0.029 Uiso 1 1 calc R U . . .
C22 C 0.54185(12) 0.0496(3) 0.27805(6) 0.0340(6) Uani 1 1 d . . . . .
H22A H 0.5223 0.0825 0.2964 0.051 Uiso 1 1 calc R U . . .
H22B H 0.5844 0.0352 0.2876 0.051 Uiso 1 1 calc R U . . .
H22C H 0.5240 -0.0415 0.2685 0.051 Uiso 1 1 calc R U . . .
C23 C 0.61926(9) 0.5687(2) 0.03876(5) 0.0181(4) Uani 1 1 d . . . . .
H23A H 0.6545 0.5052 0.0454 0.022 Uiso 1 1 calc R U . . .
H23B H 0.5870 0.5104 0.0246 0.022 Uiso 1 1 calc R U . . .
C24 C 0.63541(10) 0.6916(2) 0.01549(5) 0.0195(4) Uani 1 1 d . . . . .
H24A H 0.6002 0.7543 0.0079 0.023 Uiso 1 1 calc R U . . .
H24B H 0.6677 0.7512 0.0292 0.023 Uiso 1 1 calc R U . . .
C25 C 0.65582(10) 0.6315(2) -0.01674(5) 0.0240(5) Uani 1 1 d . . . . .
H25A H 0.6908 0.5681 -0.0090 0.029 Uiso 1 1 calc R U . . .
H25B H 0.6234 0.5722 -0.0304 0.029 Uiso 1 1 calc R U . . .
C26 C 0.67253(11) 0.7516(3) -0.04026(6) 0.0326(6) Uani 1 1 d . . . . .
H26A H 0.6849 0.7077 -0.0602 0.049 Uiso 1 1 calc R U . . .
H26B H 0.7054 0.8093 -0.0271 0.049 Uiso 1 1 calc R U . . .
H26C H 0.6379 0.8137 -0.0484 0.049 Uiso 1 1 calc R U . . .
C27 C 0.65348(9) 0.7485(2) 0.10138(5) 0.0187(4) Uani 1 1 d . . . . .
H27A H 0.6556 0.8316 0.0860 0.022 Uiso 1 1 calc R U . . .
H27B H 0.6417 0.7857 0.1224 0.022 Uiso 1 1 calc R U . . .
C28 C 0.71646(9) 0.6794(2) 0.11189(5) 0.0195(5) Uani 1 1 d . . . . .
H28A H 0.7133 0.5873 0.1240 0.023 Uiso 1 1 calc R U . . .
H28B H 0.7313 0.6573 0.0907 0.023 Uiso 1 1 calc R U . . .
C29 C 0.76217(10) 0.7780(3) 0.13565(6) 0.0269(5) Uani 1 1 d . . . . .
H29A H 0.7458 0.8068 0.1559 0.032 Uiso 1 1 calc R U . . .
H29B H 0.7679 0.8666 0.1228 0.032 Uiso 1 1 calc R U . . .
C30 C 0.82364(10) 0.7043(3) 0.14864(6) 0.0343(6) Uani 1 1 d . . . . .
H30A H 0.8506 0.7713 0.1635 0.051 Uiso 1 1 calc R U . . .
H30B H 0.8406 0.6775 0.1288 0.051 Uiso 1 1 calc R U . . .
H30C H 0.8185 0.6177 0.1619 0.051 Uiso 1 1 calc R U . . .
C34 C 0.52958(9) 0.7415(2) 0.06461(5) 0.0174(4) Uani 1 1 d . . . . .
H34A H 0.5131 0.7680 0.0850 0.021 Uiso 1 1 calc R U . . .
H34B H 0.5430 0.8314 0.0551 0.021 Uiso 1 1 calc R U . . .
C35 C 0.47895(9) 0.6718(2) 0.03663(5) 0.0197(5) Uani 1 1 d . . . . .
H35A H 0.4931 0.6622 0.0147 0.024 Uiso 1 1 calc R U . . .
H35B H 0.4708 0.5737 0.0443 0.024 Uiso 1 1 calc R U . . .
C36 C 0.41998(9) 0.7596(2) 0.02955(6) 0.0232(5) Uani 1 1 d . . . . .
H36A H 0.3904 0.7090 0.0116 0.028 Uiso 1 1 calc R U . . .
H36B H 0.4042 0.7622 0.0510 0.028 Uiso 1 1 calc R U . . .
C37 C 0.42662(11) 0.9158(2) 0.01745(6) 0.0298(5) Uani 1 1 d . . . . .
H37A H 0.3878 0.9642 0.0135 0.045 Uiso 1 1 calc R U . . .
H37B H 0.4412 0.9146 -0.0041 0.045 Uiso 1 1 calc R U . . .
H37C H 0.4550 0.9678 0.0353 0.045 Uiso 1 1 calc R U . . .
O1 O 0.66486(6) 0.34304(15) 0.10397(3) 0.0167(3) Uani 1 1 d . . . . .
O2 O 0.62998(7) 0.14388(17) 0.07233(4) 0.0282(4) Uani 1 1 d . . . . .
O3 O 0.63305(6) 0.50770(14) 0.15847(3) 0.0155(3) Uani 1 1 d . . . . .
O4 O 0.56927(7) 0.69257(16) 0.16259(4) 0.0255(3) Uani 1 1 d . . . . .
O5 O 0.50264(6) 0.25866(16) 0.05035(3) 0.0230(3) Uani 1 1 d . . . . .
O6 O 0.45877(7) 0.51877(17) 0.12375(4) 0.0269(3) Uani 1 1 d . . . . .
P1 P 0.57811(2) 0.20014(6) 0.14934(2) 0.01431(12) Uani 1 1 d . . . . .
P2 P 0.59507(2) 0.62238(6) 0.07903(2) 0.01447(12) Uani 1 1 d . . . . .
Ru1 Ru 0.58006(2) 0.41084(2) 0.11288(2) 0.01305(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
C1 O2 1.231(2) . ?
C1 O1 1.290(2) . ?
C1 C2 1.522(3) . ?
C2 C4 1.497(3) . ?
C2 C3 1.500(3) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 O4 1.230(2) . ?
C5 O3 1.280(2) . ?
C5 C6 1.539(3) . ?
C6 C7 1.516(3) . ?
C6 C8 1.520(3) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O5 1.144(2) . ?
C9 Ru1 1.866(2) . ?
C10 O6 1.141(2) . ?
C10 Ru1 1.873(2) . ?
C11 C12 1.527(3) . ?
C11 P1 1.823(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.519(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.509(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.527(3) . ?
C15 P1 1.8223(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.512(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.527(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.529(3) . ?
C19 P1 1.8249(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.522(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.519(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.527(3) . ?
C23 P2 1.824(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.520(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.519(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.524(3) . ?
C27 P2 1.819(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.519(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.523(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C34 C35 1.534(3) . ?
C34 P2 1.818(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.522(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.513(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O1 Ru1 2.1010(13) . ?
O3 Ru1 2.1037(12) . ?
P1 Ru1 2.3856(5) . ?
P2 Ru1 2.3910(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
O2 C1 O1 124.71(19) . . ?
O2 C1 C2 120.07(18) . . ?
O1 C1 C2 115.18(17) . . ?
C4 C2 C3 111.8(2) . . ?
C4 C2 C1 111.70(19) . . ?
C3 C2 C1 114.58(19) . . ?
C4 C2 H2 106.0 . . ?
C3 C2 H2 106.0 . . ?
C1 C2 H2 106.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 O3 126.00(18) . . ?
O4 C5 C6 118.76(18) . . ?
O3 C5 C6 115.24(17) . . ?
C7 C6 C8 112.01(18) . . ?
C7 C6 C5 114.07(17) . . ?
C8 C6 C5 109.50(17) . . ?
C7 C6 H6 107.0 . . ?
C8 C6 H6 107.0 . . ?
C5 C6 H6 107.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 Ru1 173.12(18) . . ?
O6 C10 Ru1 174.12(17) . . ?
C12 C11 P1 113.89(14) . . ?
C12 C11 H11A 108.8 . . ?
P1 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
P1 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 113.54(18) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 113.20(19) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 113.27(14) . . ?
C16 C15 H15A 108.9 . . ?
P1 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
P1 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 113.40(17) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 111.57(18) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 116.38(14) . . ?
C20 C19 H19A 108.2 . . ?
P1 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
P1 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
C21 C20 C19 112.02(17) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 113.64(19) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P2 117.41(14) . . ?
C24 C23 H23A 107.9 . . ?
P2 C23 H23A 107.9 . . ?
C24 C23 H23B 107.9 . . ?
P2 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
C25 C24 C23 111.91(17) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 113.00(18) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P2 113.85(14) . . ?
C28 C27 H27A 108.8 . . ?
P2 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
P2 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 112.99(17) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C30 113.06(19) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
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 . . ?
C35 C34 P2 113.79(14) . . ?
C35 C34 H34A 108.8 . . ?
P2 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
P2 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 113.53(17) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 114.13(18) . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 O1 Ru1 122.79(13) . . ?
C5 O3 Ru1 123.07(12) . . ?
C15 P1 C11 102.87(9) . . ?
C15 P1 C19 104.20(9) . . ?
C11 P1 C19 104.92(9) . . ?
C15 P1 Ru1 114.71(7) . . ?
C11 P1 Ru1 116.66(7) . . ?
C19 P1 Ru1 112.15(7) . . ?
C34 P2 C27 103.15(9) . . ?
C34 P2 C23 105.37(9) . . ?
C27 P2 C23 105.07(9) . . ?
C34 P2 Ru1 116.65(7) . . ?
C27 P2 Ru1 114.65(7) . . ?
C23 P2 Ru1 110.86(7) . . ?
C9 Ru1 C10 87.65(8) . . ?
C9 Ru1 O1 94.51(7) . . ?
C10 Ru1 O1 176.70(7) . . ?
C9 Ru1 O3 176.19(7) . . ?
C10 Ru1 O3 94.44(7) . . ?
O1 Ru1 O3 83.55(5) . . ?
C9 Ru1 P1 91.48(6) . . ?
C10 Ru1 P1 92.87(6) . . ?
O1 Ru1 P1 89.57(4) . . ?
O3 Ru1 P1 85.23(4) . . ?
C9 Ru1 P2 92.90(6) . . ?
C10 Ru1 P2 92.70(6) . . ?
O1 Ru1 P2 84.70(4) . . ?
O3 Ru1 P2 90.20(4) . . ?
P1 Ru1 P2 173.041(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C4 30.0(3) . . . . ?
O1 C1 C2 C4 -152.2(2) . . . . ?
O2 C1 C2 C3 158.4(2) . . . . ?
O1 C1 C2 C3 -23.9(3) . . . . ?
O4 C5 C6 C7 -179.70(19) . . . . ?
O3 C5 C6 C7 -0.6(3) . . . . ?
O4 C5 C6 C8 53.9(3) . . . . ?
O3 C5 C6 C8 -127.0(2) . . . . ?
P1 C11 C12 C13 -167.57(15) . . . . ?
C11 C12 C13 C14 68.5(3) . . . . ?
P1 C15 C16 C17 -177.49(14) . . . . ?
C15 C16 C17 C18 -179.52(17) . . . . ?
P1 C19 C20 C21 -166.66(14) . . . . ?
C19 C20 C21 C22 -173.57(18) . . . . ?
P2 C23 C24 C25 178.99(14) . . . . ?
C23 C24 C25 C26 -179.66(18) . . . . ?
P2 C27 C28 C29 -170.55(14) . . . . ?
C27 C28 C29 C30 175.26(18) . . . . ?
P2 C34 C35 C36 169.47(15) . . . . ?
C34 C35 C36 C37 58.3(2) . . . . ?
O2 C1 O1 Ru1 -2.3(3) . . . . ?
C2 C1 O1 Ru1 -179.95(12) . . . . ?
O4 C5 O3 Ru1 -2.1(3) . . . . ?
C6 C5 O3 Ru1 178.91(12) . . . . ?
C16 C15 P1 C11 -170.96(14) . . . . ?
C16 C15 P1 C19 -61.67(16) . . . . ?
C16 C15 P1 Ru1 61.32(15) . . . . ?
C12 C11 P1 C15 166.23(15) . . . . ?
C12 C11 P1 C19 57.49(17) . . . . ?
C12 C11 P1 Ru1 -67.29(16) . . . . ?
C20 C19 P1 C15 -50.30(17) . . . . ?
C20 C19 P1 C11 57.47(17) . . . . ?
C20 C19 P1 Ru1 -174.95(13) . . . . ?
C35 C34 P2 C27 164.55(15) . . . . ?
C35 C34 P2 C23 54.61(17) . . . . ?
C35 C34 P2 Ru1 -68.83(15) . . . . ?
C28 C27 P2 C34 -172.13(14) . . . . ?
C28 C27 P2 C23 -61.97(16) . . . . ?
C28 C27 P2 Ru1 59.99(16) . . . . ?
C24 C23 P2 C34 57.41(17) . . . . ?
C24 C23 P2 C27 -51.16(17) . . . . ?
C24 C23 P2 Ru1 -175.54(13) . . . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_jeshke07
_database_code_depnum_ccdc_archive 'CCDC 1430282'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H64 O8 P2 Ru'
_chemical_formula_sum            'C32 H64 O8 P2 Ru'
_chemical_formula_weight         739.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/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                   8.3401(8)
_cell_length_b                   31.639(3)
_cell_length_c                   15.0063(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.517(11)
_cell_angle_gamma                90.00
_cell_volume                     3958.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    3713
_cell_measurement_theta_min      4.0579
_cell_measurement_theta_max      67.1103

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    4.306
_exptl_absorpt_correction_T_min  0.36014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10925
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.06
_diffrn_reflns_theta_max         67.22
_reflns_number_total             3485
_reflns_number_gt                3250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1005P)²+1.7524P] 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         3485
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 1.2252(3) 0.15124(10) 0.37584(19) 0.0284(6) Uani 1 1 d . . .
C2 C 1.2625(4) 0.19476(10) 0.4150(2) 0.0352(7) Uani 1 1 d . . .
H2A H 1.3066 0.2123 0.3687 0.042 Uiso 1 1 calc R . .
H2B H 1.1627 0.2076 0.4328 0.042 Uiso 1 1 calc R . .
C3 C 1.2983(5) 0.17971(13) 0.5676(2) 0.0478(9) Uani 1 1 d . . .
H3A H 1.3753 0.1802 0.6162 0.072 Uiso 1 1 calc R . .
H3B H 1.2615 0.1513 0.5580 0.072 Uiso 1 1 calc R . .
H3C H 1.2090 0.1975 0.5814 0.072 Uiso 1 1 calc R . .
C4 C 0.8876(4) 0.05912(11) 0.1880(2) 0.0331(7) Uani 1 1 d . . .
C5 C 1.3471(3) 0.06434(10) 0.1391(2) 0.0307(6) Uani 1 1 d . . .
H5A H 1.4353 0.0726 0.1019 0.037 Uiso 1 1 calc R . .
H5B H 1.3897 0.0606 0.1994 0.037 Uiso 1 1 calc R . .
C6 C 1.2796(3) 0.02240(10) 0.1057(2) 0.0320(6) Uani 1 1 d . . .
H6A H 1.2490 0.0252 0.0431 0.038 Uiso 1 1 calc R . .
H6B H 1.1837 0.0158 0.1381 0.038 Uiso 1 1 calc R . .
C7 C 1.3984(4) -0.01406(10) 0.1166(2) 0.0345(7) Uani 1 1 d . . .
H7A H 1.4993 -0.0061 0.0906 0.041 Uiso 1 1 calc R . .
H7B H 1.4184 -0.0194 0.1795 0.041 Uiso 1 1 calc R . .
C8 C 1.3363(4) -0.05418(10) 0.0723(2) 0.0386(7) Uani 1 1 d . . .
H8A H 1.4141 -0.0763 0.0804 0.058 Uiso 1 1 calc R . .
H8B H 1.3181 -0.0492 0.0097 0.058 Uiso 1 1 calc R . .
H8C H 1.2375 -0.0624 0.0987 0.058 Uiso 1 1 calc R . .
C9 C 1.1108(4) 0.10672(10) 0.0252(2) 0.0307(7) Uani 1 1 d . . .
H9A H 1.0471 0.0813 0.0176 0.037 Uiso 1 1 calc R . .
H9B H 1.0386 0.1306 0.0189 0.037 Uiso 1 1 calc R . .
C10 C 1.2312(4) 0.10866(11) -0.0497(2) 0.0340(7) Uani 1 1 d . . .
H10A H 1.3061 0.0854 -0.0428 0.041 Uiso 1 1 calc R . .
H10B H 1.2918 0.1348 -0.0445 0.041 Uiso 1 1 calc R . .
C11 C 1.1510(5) 0.10644(11) -0.1423(2) 0.0398(8) Uani 1 1 d . . .
H11A H 1.0894 0.0805 -0.1473 0.048 Uiso 1 1 calc R . .
H11B H 1.0770 0.1299 -0.1495 0.048 Uiso 1 1 calc R . .
C12 C 1.2707(5) 0.10786(13) -0.2162(3) 0.0502(10) Uani 1 1 d . . .
H12A H 1.2149 0.1063 -0.2729 0.075 Uiso 1 1 calc R . .
H12B H 1.3431 0.0844 -0.2102 0.075 Uiso 1 1 calc R . .
H12C H 1.3303 0.1338 -0.2125 0.075 Uiso 1 1 calc R . .
C13 C 1.3187(3) 0.15512(10) 0.1461(2) 0.0305(6) Uani 1 1 d . . .
H13A H 1.3706 0.1564 0.2046 0.037 Uiso 1 1 calc R . .
H13B H 1.4022 0.1536 0.1024 0.037 Uiso 1 1 calc R . .
C14 C 1.2231(4) 0.19589(10) 0.1306(2) 0.0321(6) Uani 1 1 d . . .
H14A H 1.1768 0.1956 0.0706 0.038 Uiso 1 1 calc R . .
H14B H 1.1355 0.1967 0.1719 0.038 Uiso 1 1 calc R . .
C15 C 1.3237(4) 0.23543(10) 0.1427(2) 0.0383(7) Uani 1 1 d . . .
H15A H 1.4042 0.2362 0.0973 0.046 Uiso 1 1 calc R . .
H15B H 1.3790 0.2344 0.2004 0.046 Uiso 1 1 calc R . .
C16 C 1.2234(5) 0.27568(11) 0.1368(3) 0.0493(9) Uani 1 1 d . . .
H16A H 1.2919 0.2998 0.1452 0.074 Uiso 1 1 calc R . .
H16B H 1.1445 0.2753 0.1822 0.074 Uiso 1 1 calc R . .
H16C H 1.1707 0.2773 0.0792 0.074 Uiso 1 1 calc R . .
O1 O 1.1091(2) 0.15355(6) 0.31713(13) 0.0283(4) Uani 1 1 d . . .
O2 O 1.2996(2) 0.11962(7) 0.39850(15) 0.0366(5) Uani 1 1 d . . .
O3 O 1.3709(3) 0.19477(8) 0.48934(15) 0.0394(5) Uani 1 1 d . . .
O4 O 0.8254(3) 0.03103(7) 0.15524(16) 0.0395(5) Uani 1 1 d . . .
P1 P 1.19799(9) 0.10702(2) 0.13865(5) 0.0262(2) Uani 1 1 d . . .
Ru1 Ru 1.0000 0.102445(9) 0.2500 0.02525(16) Uani 1 2 d S . .


_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 O2 1.221(4) . ?
C1 O1 1.294(4) . ?
C1 C2 1.526(4) . ?
C2 O3 1.417(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O3 1.417(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 O4 1.134(4) . ?
C4 Ru1 1.892(3) . ?
C5 C6 1.521(4) . ?
C5 P1 1.836(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.526(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.518(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.528(5) . ?
C9 P1 1.834(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.529(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.513(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.531(4) . ?
C13 P1 1.827(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.515(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.525(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O1 Ru1 2.100(2) . ?
P1 Ru1 2.3844(8) . ?
Ru1 C4 1.892(3) 2_755 ?
Ru1 O1 2.100(2) 2_755 ?
Ru1 P1 2.3844(8) 2_755 ?

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
O2 C1 O1 127.0(3) . . ?
O2 C1 C2 122.4(3) . . ?
O1 C1 C2 110.6(3) . . ?
O3 C2 C1 115.0(3) . . ?
O3 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
O3 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4 C4 Ru1 174.8(3) . . ?
C6 C5 P1 113.3(2) . . ?
C6 C5 H5A 108.9 . . ?
P1 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
P1 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 C7 113.0(2) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 111.9(3) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 115.5(2) . . ?
C10 C9 H9A 108.4 . . ?
P1 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
P1 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 112.7(3) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 112.6(3) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 114.1(2) . . ?
C14 C13 H13A 108.7 . . ?
P1 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
P1 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C13 113.1(2) . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 112.4(3) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 O1 Ru1 126.16(19) . . ?
C3 O3 C2 112.0(2) . . ?
C13 P1 C9 105.38(14) . . ?
C13 P1 C5 103.90(14) . . ?
C9 P1 C5 104.58(14) . . ?
C13 P1 Ru1 113.50(10) . . ?
C9 P1 Ru1 112.66(11) . . ?
C5 P1 Ru1 115.76(10) . . ?
C4 Ru1 C4 87.13(19) . 2_755 ?
C4 Ru1 O1 96.84(12) . 2_755 ?
C4 Ru1 O1 175.53(10) 2_755 2_755 ?
C4 Ru1 O1 175.53(10) . . ?
C4 Ru1 O1 96.84(12) 2_755 . ?
O1 Ru1 O1 79.27(11) 2_755 . ?
C4 Ru1 P1 92.44(9) . . ?
C4 Ru1 P1 92.60(9) 2_755 . ?
O1 Ru1 P1 85.20(6) 2_755 . ?
O1 Ru1 P1 89.44(6) . . ?
C4 Ru1 P1 92.60(9) . 2_755 ?
C4 Ru1 P1 92.44(9) 2_755 2_755 ?
O1 Ru1 P1 89.44(6) 2_755 2_755 ?
O1 Ru1 P1 85.20(6) . 2_755 ?
P1 Ru1 P1 173.04(4) . 2_755 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 O3 -9.8(4) . . . . ?
O1 C1 C2 O3 170.9(2) . . . . ?
P1 C5 C6 C7 -173.2(2) . . . . ?
C5 C6 C7 C8 -172.7(3) . . . . ?
P1 C9 C10 C11 177.6(2) . . . . ?
C9 C10 C11 C12 -179.3(3) . . . . ?
P1 C13 C14 C15 176.4(2) . . . . ?
C13 C14 C15 C16 -174.0(3) . . . . ?
O2 C1 O1 Ru1 5.4(4) . . . . ?
C2 C1 O1 Ru1 -175.35(18) . . . . ?
C1 C2 O3 C3 -74.1(4) . . . . ?
C14 C13 P1 C9 60.3(3) . . . . ?
C14 C13 P1 C5 169.9(2) . . . . ?
C14 C13 P1 Ru1 -63.5(2) . . . . ?
C10 C9 P1 C13 56.9(3) . . . . ?
C10 C9 P1 C5 -52.3(3) . . . . ?
C10 C9 P1 Ru1 -178.8(2) . . . . ?
C6 C5 P1 C13 -162.5(2) . . . . ?
C6 C5 P1 C9 -52.2(2) . . . . ?
C6 C5 P1 Ru1 72.3(2) . . . . ?
O4 C4 Ru1 C4 9(3) . . . 2_755 ?
O4 C4 Ru1 O1 -173(3) . . . 2_755 ?
O4 C4 Ru1 O1 -143(2) . . . . ?
O4 C4 Ru1 P1 102(3) . . . . ?
O4 C4 Ru1 P1 -83(3) . . . 2_755 ?
C1 O1 Ru1 C4 157.5(12) . . . . ?
C1 O1 Ru1 C4 4.9(2) . . . 2_755 ?
C1 O1 Ru1 O1 -172.9(3) . . . 2_755 ?
C1 O1 Ru1 P1 -87.6(2) . . . . ?
C1 O1 Ru1 P1 96.8(2) . . . 2_755 ?
C13 P1 Ru1 C4 164.28(15) . . . . ?
C9 P1 Ru1 C4 44.61(15) . . . . ?
C5 P1 Ru1 C4 -75.67(15) . . . . ?
C13 P1 Ru1 C4 -108.48(15) . . . 2_755 ?
C9 P1 Ru1 C4 131.85(15) . . . 2_755 ?
C5 P1 Ru1 C4 11.56(15) . . . 2_755 ?
C13 P1 Ru1 O1 67.62(13) . . . 2_755 ?
C9 P1 Ru1 O1 -52.05(12) . . . 2_755 ?
C5 P1 Ru1 O1 -172.34(13) . . . 2_755 ?
C13 P1 Ru1 O1 -11.66(12) . . . . ?
C9 P1 Ru1 O1 -131.33(12) . . . . ?
C5 P1 Ru1 O1 108.38(12) . . . . ?
C13 P1 Ru1 P1 27.89(11) . . . 2_755 ?
C9 P1 Ru1 P1 -91.77(11) . . . 2_755 ?
C5 P1 Ru1 P1 147.94(11) . . . 2_755 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        67.22
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_RuCF3Bu
_database_code_depnum_ccdc_archive 'CCDC 1430283'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H54 F6 O6 P2 Ru'
_chemical_formula_sum            'C30 H54 F6 O6 P2 Ru'
_chemical_formula_weight         787.74

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.0972(4)
_cell_length_b                   14.0559(3)
_cell_length_c                   15.2263(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.708(2)
_cell_angle_gamma                90
_cell_volume                     3860.08(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    8884
_cell_measurement_theta_min      3.3320
_cell_measurement_theta_max      28.1160

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.554
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.98543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19426
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.898
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6781
_reflns_number_gt                5601
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+3.0160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6781
_refine_ls_number_parameters     454
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.037
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16026(16) -0.0899(2) 0.60409(18) 0.0374(7) Uani 1 1 d . . . . .
C2 C 0.16327(18) -0.1887(3) 0.6477(2) 0.0516(8) Uani 1 1 d . . . . .
C3 C 0.34500(16) -0.0423(2) 0.36738(17) 0.0353(6) Uani 1 1 d . . . . .
C4 C 0.35890(18) -0.1244(2) 0.3041(2) 0.0488(8) Uani 1 1 d D . . . .
C5 C 0.28179(16) 0.1490(2) 0.43352(18) 0.0375(7) Uani 1 1 d . . . . .
C6 C 0.19574(16) 0.1277(2) 0.56356(18) 0.0385(7) Uani 1 1 d . . . . .
C7 C 0.41311(15) -0.06207(19) 0.58120(18) 0.0352(6) Uani 1 1 d . . . . .
H7A H 0.4307 -0.0582 0.5228 0.042 Uiso 1 1 calc R U . . .
H7B H 0.4558 -0.0550 0.6235 0.042 Uiso 1 1 calc R U . . .
C8 C 0.38010(16) -0.16054(19) 0.59252(19) 0.0391(7) Uani 1 1 d . . . . .
H8A H 0.3359 -0.1671 0.5524 0.047 Uiso 1 1 calc R U . . .
H8B H 0.3655 -0.1667 0.6521 0.047 Uiso 1 1 calc R U . . .
C9 C 0.43418(18) -0.2404(2) 0.5749(2) 0.0483(8) Uani 1 1 d . . . . .
H9A H 0.4092 -0.3009 0.5802 0.058 Uiso 1 1 calc R U . . .
H9B H 0.4475 -0.2348 0.5147 0.058 Uiso 1 1 calc R U . . .
C10 C 0.50412(19) -0.2409(2) 0.6358(2) 0.0582(9) Uani 1 1 d . . . . .
H10A H 0.5349 -0.2931 0.6209 0.087 Uiso 1 1 calc R U . . .
H10B H 0.4917 -0.2477 0.6956 0.087 Uiso 1 1 calc R U . . .
H10C H 0.5303 -0.1822 0.6297 0.087 Uiso 1 1 calc R U . . .
C11 C 0.32428(16) 0.0277(2) 0.70824(17) 0.0394(7) Uani 1 1 d . . . . .
H11A H 0.2972 0.0848 0.7217 0.047 Uiso 1 1 calc R U . . .
H11B H 0.2905 -0.0256 0.7113 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3876(2) 0.0146(3) 0.77941(19) 0.0544(9) Uani 1 1 d D . . . .
H12A H 0.4118 -0.0457 0.7702 0.065 Uiso 1 1 calc R U . . .
H12B H 0.4237 0.0647 0.7739 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3621(3) 0.0165(3) 0.8720(2) 0.0779(12) Uani 1 1 d D . . . .
H13A H 0.4058 0.0182 0.9134 0.094 Uiso 0.746(8) 1 calc R U P A 1
H13B H 0.3351 0.0753 0.8790 0.094 Uiso 0.746(8) 1 calc R U P A 1
H13C H 0.3538 0.0824 0.8873 0.094 Uiso 0.254(8) 1 calc R U P A 2
H13D H 0.3145 -0.0155 0.8704 0.094 Uiso 0.254(8) 1 calc R U P A 2
C15 C 0.41194(16) 0.1397(2) 0.59374(19) 0.0399(7) Uani 1 1 d . . . B 2
H15A H 0.4567 0.1257 0.6309 0.048 Uiso 1 1 calc R U . B 2
H15B H 0.4261 0.1484 0.5342 0.048 Uiso 1 1 calc R U . B 2
C14 C 0.3167(4) -0.0601(4) 0.8959(4) 0.087(2) Uani 0.746(8) 1 d D . P A 1
H14A H 0.3037 -0.0511 0.9552 0.130 Uiso 0.746(8) 1 calc R U P A 1
H14B H 0.3432 -0.1188 0.8919 0.130 Uiso 0.746(8) 1 calc R U P A 1
H14C H 0.2724 -0.0620 0.8566 0.130 Uiso 0.746(8) 1 calc R U P A 1
C14' C 0.4084(11) -0.0241(13) 0.9403(9) 0.099(8) Uani 0.254(8) 1 d D . P A 2
H14D H 0.3861 -0.0171 0.9950 0.149 Uiso 0.254(8) 1 calc R U P A 2
H14E H 0.4556 0.0074 0.9443 0.149 Uiso 0.254(8) 1 calc R U P A 2
H14F H 0.4152 -0.0905 0.9283 0.149 Uiso 0.254(8) 1 calc R U P A 2
C16 C 0.37996(18) 0.2329(2) 0.6244(2) 0.0462(8) Uani 1 1 d . . . . .
H16A H 0.3734 0.2286 0.6869 0.055 Uiso 1 1 calc R U . B 2
H16B H 0.3315 0.2429 0.5936 0.055 Uiso 1 1 calc R U . B 2
C17 C 0.4293(2) 0.3180(2) 0.6085(2) 0.0561(9) Uani 1 1 d . . . . .
H17A H 0.4784 0.3064 0.6368 0.067 Uiso 1 1 calc R U . . .
H17B H 0.4338 0.3240 0.5457 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4004(3) 0.4102(3) 0.6425(3) 0.0858(13) Uani 1 1 d . . . . .
H18A H 0.4337 0.4609 0.6307 0.129 Uiso 1 1 calc R U . . .
H18B H 0.3967 0.4054 0.7048 0.129 Uiso 1 1 calc R U . . .
H18C H 0.3523 0.4232 0.6136 0.129 Uiso 1 1 calc R U . . .
C19 C 0.07086(15) -0.0545(2) 0.40102(19) 0.0404(7) Uani 1 1 d . . . . .
H19A H 0.0572 -0.0527 0.4613 0.048 Uiso 1 1 calc R U . . .
H19B H 0.0262 -0.0432 0.3627 0.048 Uiso 1 1 calc R U . . .
C20 C 0.09948(17) -0.1537(2) 0.38246(19) 0.0432(7) Uani 1 1 d . . . . .
H20A H 0.1030 -0.1608 0.3196 0.052 Uiso 1 1 calc R U . . .
H20B H 0.1489 -0.1611 0.4115 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0496(2) -0.2313(2) 0.4141(2) 0.0554(9) Uani 1 1 d . . . . .
H21A H 0.0451 -0.2227 0.4767 0.066 Uiso 1 1 calc R U . . .
H21B H 0.0005 -0.2242 0.3841 0.066 Uiso 1 1 calc R U . . .
C22 C 0.0771(2) -0.3309(3) 0.3988(3) 0.0749(12) Uani 1 1 d . . . . .
H22A H 0.0434 -0.3761 0.4207 0.112 Uiso 1 1 calc R U . . .
H22B H 0.1253 -0.3390 0.4291 0.112 Uiso 1 1 calc R U . . .
H22C H 0.0801 -0.3409 0.3368 0.112 Uiso 1 1 calc R U . . .
C23 C 0.16206(17) 0.0292(2) 0.27316(18) 0.0439(7) Uani 1 1 d . . . . .
H23A H 0.1967 0.0795 0.2619 0.053 Uiso 1 1 calc R U . . .
H23B H 0.1878 -0.0309 0.2686 0.053 Uiso 1 1 calc R U . . .
C24 C 0.0981(2) 0.0323(3) 0.2014(2) 0.0684(11) Uani 1 1 d D . . . .
H24A H 0.0587 -0.0089 0.2184 0.082 Uiso 1 1 calc R U . . .
H24B H 0.0787 0.0966 0.1974 0.082 Uiso 1 1 calc R U . . .
C25 C 0.1195(3) 0.0021(4) 0.1112(3) 0.0931(15) Uani 1 1 d D . . . .
H25A H 0.1495 -0.0552 0.1161 0.112 Uiso 0.57(3) 1 calc R U P C 1
H25B H 0.0754 -0.0110 0.0725 0.112 Uiso 0.57(3) 1 calc R U P C 1
H25C H 0.1187 -0.0669 0.1103 0.112 Uiso 0.43(3) 1 calc R U P C 2
H25D H 0.0799 0.0231 0.0688 0.112 Uiso 0.43(3) 1 calc R U P C 2
C27 C 0.07752(16) 0.1477(2) 0.3849(2) 0.0462(8) Uani 1 1 d . . . D 2
H27A H 0.0344 0.1373 0.3439 0.055 Uiso 1 1 calc R U . D 2
H27B H 0.0602 0.1558 0.4431 0.055 Uiso 1 1 calc R U . D 2
C26 C 0.1600(13) 0.0770(14) 0.0770(9) 0.126(7) Uani 0.57(3) 1 d D . P C 1
H26A H 0.1739 0.0600 0.0196 0.189 Uiso 0.57(3) 1 calc R U P C 1
H26B H 0.2037 0.0888 0.1155 0.189 Uiso 0.57(3) 1 calc R U P C 1
H26C H 0.1299 0.1334 0.0728 0.189 Uiso 0.57(3) 1 calc R U P C 1
C26' C 0.1853(9) 0.030(3) 0.0788(10) 0.150(12) Uani 0.43(3) 1 d D . P C 2
H26D H 0.1886 0.0029 0.0213 0.226 Uiso 0.43(3) 1 calc R U P C 2
H26E H 0.2262 0.0078 0.1176 0.226 Uiso 0.43(3) 1 calc R U P C 2
H26F H 0.1869 0.0979 0.0750 0.226 Uiso 0.43(3) 1 calc R U P C 2
C28 C 0.11590(19) 0.2400(2) 0.3592(2) 0.0558(9) Uani 1 1 d . . . . .
H28A H 0.1558 0.2539 0.4039 0.067 Uiso 1 1 calc R U . D 2
H28B H 0.1380 0.2294 0.3041 0.067 Uiso 1 1 calc R U . D 2
C29 C 0.0669(2) 0.3249(3) 0.3489(3) 0.0691(11) Uani 1 1 d . . . . .
H29A H 0.0453 0.3368 0.4042 0.083 Uiso 1 1 calc R U . . .
H29B H 0.0267 0.3115 0.3045 0.083 Uiso 1 1 calc R U . . .
C30 C 0.1070(2) 0.4126(3) 0.3228(3) 0.0709(11) Uani 1 1 d . . . . .
H30A H 0.0728 0.4649 0.3167 0.106 Uiso 1 1 calc R U . . .
H30B H 0.1279 0.4017 0.2678 0.106 Uiso 1 1 calc R U . . .
H30C H 0.1459 0.4274 0.3674 0.106 Uiso 1 1 calc R U . . .
O1 O 0.21106(10) -0.07977(13) 0.55222(12) 0.0347(4) Uani 1 1 d . . . . .
O2 O 0.11367(13) -0.03379(16) 0.62450(15) 0.0577(6) Uani 1 1 d . . . . .
O3 O 0.28729(10) -0.05655(12) 0.40814(12) 0.0338(4) Uani 1 1 d . . . . .
O4 O 0.38814(13) 0.02308(16) 0.37224(14) 0.0544(6) Uani 1 1 d . . . . .
O5 O 0.30530(12) 0.21403(15) 0.40072(15) 0.0545(6) Uani 1 1 d . . . . .
O6 O 0.16777(13) 0.18132(16) 0.60626(15) 0.0564(6) Uani 1 1 d . . . . .
F1 F 0.09768(11) -0.21975(17) 0.66511(16) 0.0857(7) Uani 1 1 d . . . . .
F2 F 0.19264(15) -0.25542(14) 0.59919(17) 0.0883(7) Uani 1 1 d . . . . .
F3 F 0.20552(13) -0.18599(17) 0.72265(15) 0.0867(7) Uani 1 1 d . . . . .
F4 F 0.3124(7) -0.1243(13) 0.2344(8) 0.089(4) Uani 0.54(3) 1 d D . P E 1
F5 F 0.3755(12) -0.2021(9) 0.3448(9) 0.100(4) Uani 0.54(3) 1 d D . P E 1
F6 F 0.4186(5) -0.1064(6) 0.2614(5) 0.070(3) Uani 0.54(3) 1 d D . P E 1
F4' F 0.3050(8) -0.1363(16) 0.2466(11) 0.120(8) Uani 0.46(3) 1 d D . P E 2
F5' F 0.3474(18) -0.2077(9) 0.3390(12) 0.139(9) Uani 0.46(3) 1 d D . P E 2
F6' F 0.4236(5) -0.1264(16) 0.2760(11) 0.128(6) Uani 0.46(3) 1 d D . P E 2
P1 P 0.35047(4) 0.03709(5) 0.59485(4) 0.03171(16) Uani 1 1 d . . . . .
P2 P 0.13598(4) 0.04194(5) 0.38589(5) 0.03330(17) Uani 1 1 d . . . . .
Ru1 Ru 0.24299(2) 0.04513(2) 0.49065(2) 0.02842(8) 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 O2 1.214(3) . ?
C1 O1 1.268(3) . ?
C1 C2 1.538(4) . ?
C2 F1 1.312(4) . ?
C2 F3 1.322(4) . ?
C2 F2 1.331(4) . ?
C3 O4 1.204(3) . ?
C3 O3 1.274(3) . ?
C3 C4 1.537(4) . ?
C4 F4' 1.268(11) . ?
C4 F5 1.278(10) . ?
C4 F6' 1.280(10) . ?
C4 F4 1.300(9) . ?
C4 F5' 1.309(13) . ?
C4 F6 1.331(7) . ?
C5 O5 1.141(3) . ?
C5 Ru1 1.866(3) . ?
C6 O6 1.140(3) . ?
C6 Ru1 1.862(3) . ?
C7 C8 1.523(4) . ?
C7 P1 1.819(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.527(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.506(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.522(4) . ?
C11 P1 1.832(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.519(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14' 1.402(12) . ?
C13 C14 1.420(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C15 C16 1.521(4) . ?
C15 P1 1.823(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C16 C17 1.524(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.505(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.522(4) . ?
C19 P2 1.823(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.519(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.510(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.526(4) . ?
C23 P2 1.826(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.518(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26' 1.382(14) . ?
C25 C26 1.406(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C25 H25D 0.9700 . ?
C27 C28 1.538(4) . ?
C27 P2 1.823(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C28 C29 1.487(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.501(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O1 Ru1 2.0937(17) . ?
O3 Ru1 2.1046(17) . ?
P1 Ru1 2.4096(7) . ?
P2 Ru1 2.4063(7) . ?

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
O2 C1 O1 129.8(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 C2 111.6(3) . . ?
F1 C2 F3 107.7(3) . . ?
F1 C2 F2 106.7(3) . . ?
F3 C2 F2 105.7(3) . . ?
F1 C2 C1 112.8(3) . . ?
F3 C2 C1 110.1(3) . . ?
F2 C2 C1 113.5(3) . . ?
O4 C3 O3 130.0(3) . . ?
O4 C3 C4 118.2(3) . . ?
O3 C3 C4 111.7(3) . . ?
F4' C4 F6' 116.0(12) . . ?
F5 C4 F4 120.5(13) . . ?
F4' C4 F5' 91.4(17) . . ?
F6' C4 F5' 107.3(11) . . ?
F5 C4 F6 103.4(9) . . ?
F4 C4 F6 95.6(8) . . ?
F4' C4 C3 112.1(9) . . ?
F5 C4 C3 112.4(7) . . ?
F6' C4 C3 115.3(7) . . ?
F4 C4 C3 112.5(8) . . ?
F5' C4 C3 112.2(8) . . ?
F6 C4 C3 110.2(5) . . ?
O5 C5 Ru1 178.0(3) . . ?
O6 C6 Ru1 177.2(3) . . ?
C8 C7 P1 115.44(19) . . ?
C8 C7 H7A 108.4 . . ?
P1 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
P1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 C9 112.6(2) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 114.5(3) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 116.2(2) . . ?
C12 C11 H11A 108.2 . . ?
P1 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
P1 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 C11 113.0(3) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14' C13 C12 118.2(8) . . ?
C14 C13 C12 116.8(4) . . ?
C14 C13 H13A 108.1 . . ?
C12 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C12 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C14' C13 H13C 107.8 . . ?
C12 C13 H13C 107.8 . . ?
C14' C13 H13D 107.8 . . ?
C12 C13 H13D 107.8 . . ?
H13C C13 H13D 107.1 . . ?
C16 C15 P1 115.5(2) . . ?
C16 C15 H15A 108.4 . . ?
P1 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
P1 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14' H14D 109.5 . . ?
C13 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C15 C16 C17 112.6(3) . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 113.3(3) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P2 115.1(2) . . ?
C20 C19 H19A 108.5 . . ?
P2 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
P2 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 112.2(3) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 113.8(3) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P2 115.5(2) . . ?
C24 C23 H23A 108.4 . . ?
P2 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
P2 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 113.9(3) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26' C25 C24 122.4(10) . . ?
C26 C25 C24 107.7(9) . . ?
C26 C25 H25A 110.2 . . ?
C24 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
C24 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C26' C25 H25C 106.7 . . ?
C24 C25 H25C 106.7 . . ?
C26' C25 H25D 106.7 . . ?
C24 C25 H25D 106.7 . . ?
H25C C25 H25D 106.6 . . ?
C28 C27 P2 114.6(2) . . ?
C28 C27 H27A 108.6 . . ?
P2 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
P2 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26' H26D 109.5 . . ?
C25 C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25 C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C29 C28 C27 115.2(3) . . ?
C29 C28 H28A 108.5 . . ?
C27 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 C30 112.9(3) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
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 . . ?
C1 O1 Ru1 127.88(18) . . ?
C3 O3 Ru1 123.50(17) . . ?
C7 P1 C15 102.64(13) . . ?
C7 P1 C11 105.32(13) . . ?
C15 P1 C11 105.73(13) . . ?
C7 P1 Ru1 115.95(9) . . ?
C15 P1 Ru1 114.65(10) . . ?
C11 P1 Ru1 111.50(10) . . ?
C19 P2 C27 103.09(14) . . ?
C19 P2 C23 105.38(14) . . ?
C27 P2 C23 105.49(14) . . ?
C19 P2 Ru1 115.05(10) . . ?
C27 P2 Ru1 115.16(10) . . ?
C23 P2 Ru1 111.65(10) . . ?
C6 Ru1 C5 89.94(13) . . ?
C6 Ru1 O1 95.67(10) . . ?
C5 Ru1 O1 173.25(10) . . ?
C6 Ru1 O3 174.50(10) . . ?
C5 Ru1 O3 94.40(10) . . ?
O1 Ru1 O3 80.24(7) . . ?
C6 Ru1 P2 91.31(9) . . ?
C5 Ru1 P2 91.07(9) . . ?
O1 Ru1 P2 92.55(5) . . ?
O3 Ru1 P2 85.23(5) . . ?
C6 Ru1 P1 91.27(9) . . ?
C5 Ru1 P1 91.68(9) . . ?
O1 Ru1 P1 84.46(5) . . ?
O3 Ru1 P1 91.99(5) . . ?
P2 Ru1 P1 176.23(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 F1 33.0(4) . . . . ?
O1 C1 C2 F1 -149.0(3) . . . . ?
O2 C1 C2 F3 -87.3(4) . . . . ?
O1 C1 C2 F3 90.7(3) . . . . ?
O2 C1 C2 F2 154.5(3) . . . . ?
O1 C1 C2 F2 -27.6(4) . . . . ?
O4 C3 C4 F4' -121.2(12) . . . . ?
O3 C3 C4 F4' 59.4(12) . . . . ?
O4 C3 C4 F5 112.9(12) . . . . ?
O3 C3 C4 F5 -66.5(12) . . . . ?
O4 C3 C4 F6' 14.4(13) . . . . ?
O3 C3 C4 F6' -164.9(12) . . . . ?
O4 C3 C4 F4 -107.2(8) . . . . ?
O3 C3 C4 F4 73.4(8) . . . . ?
O4 C3 C4 F5' 137.7(16) . . . . ?
O3 C3 C4 F5' -41.7(16) . . . . ?
O4 C3 C4 F6 -1.9(6) . . . . ?
O3 C3 C4 F6 178.7(5) . . . . ?
P1 C7 C8 C9 176.6(2) . . . . ?
C7 C8 C9 C10 61.3(3) . . . . ?
P1 C11 C12 C13 174.7(3) . . . . ?
C11 C12 C13 C14' 159.8(11) . . . . ?
C11 C12 C13 C14 67.1(5) . . . . ?
P1 C15 C16 C17 -171.1(2) . . . . ?
C15 C16 C17 C18 -177.2(3) . . . . ?
P2 C19 C20 C21 168.1(2) . . . . ?
C19 C20 C21 C22 -178.7(3) . . . . ?
P2 C23 C24 C25 -168.4(3) . . . . ?
C23 C24 C25 C26' -41.5(19) . . . . ?
C23 C24 C25 C26 -75.1(12) . . . . ?
P2 C27 C28 C29 173.8(3) . . . . ?
C27 C28 C29 C30 -179.3(3) . . . . ?
O2 C1 O1 Ru1 7.6(5) . . . . ?
C2 C1 O1 Ru1 -170.01(18) . . . . ?
O4 C3 O3 Ru1 7.3(4) . . . . ?
C4 C3 O3 Ru1 -173.46(17) . . . . ?
C8 C7 P1 C15 171.6(2) . . . . ?
C8 C7 P1 C11 61.2(2) . . . . ?
C8 C7 P1 Ru1 -62.6(2) . . . . ?
C16 C15 P1 C7 -166.7(2) . . . . ?
C16 C15 P1 C11 -56.6(2) . . . . ?
C16 C15 P1 Ru1 66.7(2) . . . . ?
C12 C11 P1 C7 49.0(3) . . . . ?
C12 C11 P1 C15 -59.2(3) . . . . ?
C12 C11 P1 Ru1 175.6(2) . . . . ?
C20 C19 P2 C27 165.8(2) . . . . ?
C20 C19 P2 C23 55.4(2) . . . . ?
C20 C19 P2 Ru1 -68.0(2) . . . . ?
C28 C27 P2 C19 -171.4(2) . . . . ?
C28 C27 P2 C23 -61.1(3) . . . . ?
C28 C27 P2 Ru1 62.5(3) . . . . ?
C24 C23 P2 C19 57.9(3) . . . . ?
C24 C23 P2 C27 -50.7(3) . . . . ?
C24 C23 P2 Ru1 -176.5(2) . . . . ?

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_RuC2F5Bu
_database_code_depnum_ccdc_archive 'CCDC 1430284'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H54 F10 O6 P2 Ru'
_chemical_formula_sum            'C32 H54 F10 O6 P2 Ru'
_chemical_formula_weight         887.76

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.1780(5)
_cell_length_b                   9.2295(3)
_cell_length_c                   38.6832(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.737(2)
_cell_angle_gamma                90
_cell_volume                     8071.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    109.85(10)
_cell_measurement_reflns_used    14729
_cell_measurement_theta_min      3.4760
_cell_measurement_theta_max      28.4670

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             3664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.552
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.85854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      109.85(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35399
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.973
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7072
_reflns_number_gt                6306
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+12.8798P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7072
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.99289(10) 0.0060(3) 0.37942(6) 0.0190(5) Uani 1 1 d . . . . .
C2 C 0.96845(10) 0.1822(3) 0.42621(6) 0.0185(5) Uani 1 1 d . . . . .
C3 C 0.88236(10) -0.1209(3) 0.32698(6) 0.0173(5) Uani 1 1 d . . . . .
C4 C 0.83503(10) -0.1665(3) 0.29359(6) 0.0193(5) Uani 1 1 d . . . . .
C5 C 0.86005(11) -0.1990(3) 0.26092(6) 0.0240(5) Uani 1 1 d . . . . .
C6 C 0.83698(10) 0.2840(3) 0.41215(6) 0.0200(5) Uani 1 1 d . . . . .
C7 C 0.77186(11) 0.3185(3) 0.41344(7) 0.0249(6) Uani 1 1 d . . . . .
C8 C 0.76094(13) 0.3425(4) 0.44985(8) 0.0489(9) Uani 1 1 d . . . . .
C9 C 0.85856(10) 0.3875(3) 0.33430(6) 0.0177(5) Uani 1 1 d . . . . .
H9A H 0.8489 0.4323 0.3550 0.021 Uiso 1 1 calc R U . . .
H9B H 0.8644 0.4645 0.3183 0.021 Uiso 1 1 calc R U . . .
C10 C 0.80611(10) 0.2947(3) 0.31580(6) 0.0202(5) Uani 1 1 d . . . . .
H10A H 0.8168 0.2433 0.2962 0.024 Uiso 1 1 calc R U . . .
H10B H 0.7978 0.2231 0.3324 0.024 Uiso 1 1 calc R U . . .
C11 C 0.75044(10) 0.3827(3) 0.30175(7) 0.0237(5) Uani 1 1 d . . . . .
H11A H 0.7568 0.4458 0.2829 0.028 Uiso 1 1 calc R U . . .
H11B H 0.7421 0.4431 0.3206 0.028 Uiso 1 1 calc R U . . .
C12 C 0.69751(11) 0.2848(3) 0.28766(7) 0.0332(6) Uani 1 1 d . . . . .
H12A H 0.7071 0.2185 0.2706 0.050 Uiso 1 1 calc R U . . .
H12B H 0.6642 0.3429 0.2765 0.050 Uiso 1 1 calc R U . . .
H12C H 0.6879 0.2314 0.3069 0.050 Uiso 1 1 calc R U . . .
C13 C 0.98189(10) 0.4285(3) 0.36505(6) 0.0181(5) Uani 1 1 d . . . . .
H13A H 0.9745 0.5109 0.3491 0.022 Uiso 1 1 calc R U . . .
H13B H 0.9762 0.4603 0.3880 0.022 Uiso 1 1 calc R U . . .
C14 C 1.04617(10) 0.3804(3) 0.36898(7) 0.0246(5) Uani 1 1 d . . . . .
H14A H 1.0540 0.3006 0.3857 0.030 Uiso 1 1 calc R U . . .
H14B H 1.0514 0.3447 0.3463 0.030 Uiso 1 1 calc R U . . .
C15 C 1.09100(11) 0.4985(3) 0.38146(7) 0.0273(6) Uani 1 1 d . . . . .
H15A H 1.0845 0.5378 0.4036 0.033 Uiso 1 1 calc R U . . .
H15B H 1.1303 0.4562 0.3863 0.033 Uiso 1 1 calc R U . . .
C16 C 1.08875(14) 0.6205(4) 0.35540(11) 0.0611(11) Uani 1 1 d . . . . .
H16A H 1.0951 0.5828 0.3334 0.092 Uiso 1 1 calc R U . . .
H16B H 1.1190 0.6899 0.3647 0.092 Uiso 1 1 calc R U . . .
H16C H 1.0507 0.6665 0.3514 0.092 Uiso 1 1 calc R U . . .
C17 C 0.94567(10) 0.2270(3) 0.30674(6) 0.0181(5) Uani 1 1 d . . . . .
H17A H 0.9852 0.1859 0.3122 0.022 Uiso 1 1 calc R U . . .
H17B H 0.9185 0.1500 0.2969 0.022 Uiso 1 1 calc R U . . .
C18 C 0.94333(10) 0.3430(3) 0.27829(6) 0.0203(5) Uani 1 1 d . . . . .
H18A H 0.9671 0.4252 0.2885 0.024 Uiso 1 1 calc R U . . .
H18B H 0.9028 0.3759 0.2703 0.024 Uiso 1 1 calc R U . . .
C19 C 0.96586(10) 0.2874(3) 0.24647(6) 0.0218(5) Uani 1 1 d . . . . .
H19A H 1.0071 0.2600 0.2542 0.026 Uiso 1 1 calc R U . . .
H19B H 0.9437 0.2015 0.2372 0.026 Uiso 1 1 calc R U . . .
C20 C 0.96011(12) 0.3996(3) 0.21709(7) 0.0291(6) Uani 1 1 d . . . . .
H20A H 0.9191 0.4207 0.2078 0.044 Uiso 1 1 calc R U . . .
H20B H 0.9773 0.3622 0.1985 0.044 Uiso 1 1 calc R U . . .
H20C H 0.9804 0.4866 0.2264 0.044 Uiso 1 1 calc R U . . .
C21 C 0.96174(10) -0.2456(3) 0.43445(6) 0.0182(5) Uani 1 1 d . . . . .
H21A H 0.9471 -0.3305 0.4446 0.022 Uiso 1 1 calc R U . . .
H21B H 0.9754 -0.2764 0.4136 0.022 Uiso 1 1 calc R U . . .
C22 C 1.01403(10) -0.1816(3) 0.46157(6) 0.0211(5) Uani 1 1 d . . . . .
H22A H 1.0215 -0.0841 0.4542 0.025 Uiso 1 1 calc R U . . .
H22B H 1.0032 -0.1747 0.4843 0.025 Uiso 1 1 calc R U . . .
C23 C 1.07096(10) -0.2694(3) 0.46609(7) 0.0240(5) Uani 1 1 d . . . . .
H23A H 1.0824 -0.2738 0.4435 0.029 Uiso 1 1 calc R U . . .
H23B H 1.1021 -0.2192 0.4826 0.029 Uiso 1 1 calc R U . . .
C24 C 1.06629(12) -0.4228(3) 0.47936(7) 0.0313(6) Uani 1 1 d . . . . .
H24A H 1.0551 -0.4199 0.5018 0.047 Uiso 1 1 calc R U . . .
H24B H 1.1039 -0.4704 0.4821 0.047 Uiso 1 1 calc R U . . .
H24C H 1.0370 -0.4752 0.4626 0.047 Uiso 1 1 calc R U . . .
C25 C 0.88216(10) -0.0581(3) 0.46235(6) 0.0197(5) Uani 1 1 d . . . . .
H25A H 0.9161 -0.0081 0.4765 0.024 Uiso 1 1 calc R U . . .
H25B H 0.8502 0.0117 0.4565 0.024 Uiso 1 1 calc R U . . .
C26 C 0.86338(11) -0.1765(3) 0.48531(6) 0.0222(5) Uani 1 1 d . . . . .
H26A H 0.8298 -0.2286 0.4714 0.027 Uiso 1 1 calc R U . . .
H26B H 0.8956 -0.2449 0.4923 0.027 Uiso 1 1 calc R U . . .
C27 C 0.84665(12) -0.1157(3) 0.51842(7) 0.0280(6) Uani 1 1 d . . . . .
H27A H 0.8801 -0.0627 0.5322 0.034 Uiso 1 1 calc R U . . .
H27B H 0.8142 -0.0479 0.5114 0.034 Uiso 1 1 calc R U . . .
C28 C 0.82851(13) -0.2325(3) 0.54154(7) 0.0375(7) Uani 1 1 d . . . . .
H28A H 0.7947 -0.2834 0.5283 0.056 Uiso 1 1 calc R U . . .
H28B H 0.8188 -0.1887 0.5620 0.056 Uiso 1 1 calc R U . . .
H28C H 0.8606 -0.2993 0.5489 0.056 Uiso 1 1 calc R U . . .
C29 C 0.83818(10) -0.2256(3) 0.39882(6) 0.0194(5) Uani 1 1 d . . . . .
H29A H 0.8474 -0.2689 0.3778 0.023 Uiso 1 1 calc R U . . .
H29B H 0.8324 -0.3038 0.4145 0.023 Uiso 1 1 calc R U . . .
C30 C 0.78033(10) -0.1407(3) 0.38787(6) 0.0219(5) Uani 1 1 d . . . . .
H30A H 0.7699 -0.1018 0.4090 0.026 Uiso 1 1 calc R U . . .
H30B H 0.7866 -0.0596 0.3732 0.026 Uiso 1 1 calc R U . . .
C31 C 0.72887(10) -0.2302(3) 0.36767(7) 0.0268(6) Uani 1 1 d . . . . .
H31A H 0.7183 -0.3025 0.3834 0.032 Uiso 1 1 calc R U . . .
H31B H 0.7410 -0.2807 0.3484 0.032 Uiso 1 1 calc R U . . .
C32 C 0.67500(12) -0.1374(4) 0.35264(8) 0.0397(7) Uani 1 1 d . . . . .
H32A H 0.6615 -0.0916 0.3717 0.060 Uiso 1 1 calc R U . . .
H32B H 0.6441 -0.1973 0.3394 0.060 Uiso 1 1 calc R U . . .
H32C H 0.6854 -0.0646 0.3374 0.060 Uiso 1 1 calc R U . . .
O1 O 1.03794(7) -0.0374(2) 0.37686(5) 0.0261(4) Uani 1 1 d . . . . .
O2 O 1.00021(7) 0.23596(19) 0.44951(4) 0.0247(4) Uani 1 1 d . . . . .
O3 O 0.86858(6) -0.00629(17) 0.34131(4) 0.0167(3) Uani 1 1 d . . . . .
O4 O 0.92505(7) -0.20124(19) 0.33584(4) 0.0263(4) Uani 1 1 d . . . . .
O5 O 0.84159(6) 0.16803(17) 0.39535(4) 0.0179(3) Uani 1 1 d . . . . .
O6 O 0.87477(8) 0.3705(2) 0.42612(5) 0.0310(4) Uani 1 1 d . . . . .
F1 F 0.79296(6) -0.06415(16) 0.28386(4) 0.0272(3) Uani 1 1 d . . . . .
F2 F 0.80766(6) -0.28850(16) 0.30120(4) 0.0283(3) Uani 1 1 d . . . . .
F3 F 0.81682(7) -0.21829(19) 0.23241(4) 0.0381(4) Uani 1 1 d . . . . .
F4 F 0.89322(7) -0.31750(16) 0.26519(4) 0.0318(4) Uani 1 1 d . . . . .
F5 F 0.89318(7) -0.08827(16) 0.25451(4) 0.0319(4) Uani 1 1 d . . . . .
F6 F 0.73438(7) 0.2135(2) 0.39857(6) 0.0686(7) Uani 1 1 d . . . . .
F7 F 0.75445(8) 0.4369(2) 0.39421(5) 0.0620(6) Uani 1 1 d . . . . .
F8 F 0.78779(10) 0.4643(3) 0.46394(7) 0.0974(10) Uani 1 1 d . . . . .
F9 F 0.78263(10) 0.2368(3) 0.47090(6) 0.1016(11) Uani 1 1 d . . . . .
F10 F 0.70371(7) 0.3560(2) 0.44927(5) 0.0481(5) Uani 1 1 d . . . . .
P1 P 0.92773(2) 0.28750(6) 0.34817(2) 0.01453(13) Uani 1 1 d . . . . .
P2 P 0.90133(2) -0.11624(7) 0.42115(2) 0.01542(13) Uani 1 1 d . . . . .
Ru1 Ru 0.92246(2) 0.08739(2) 0.38695(2) 0.01340(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 O1 1.143(3) . ?
C1 Ru1 1.877(2) . ?
C2 O2 1.144(3) . ?
C2 Ru1 1.869(2) . ?
C3 O4 1.224(3) . ?
C3 O3 1.267(3) . ?
C3 C4 1.557(3) . ?
C4 F1 1.350(3) . ?
C4 F2 1.356(3) . ?
C4 C5 1.532(3) . ?
C5 F4 1.326(3) . ?
C5 F3 1.329(3) . ?
C5 F5 1.334(3) . ?
C6 O6 1.220(3) . ?
C6 O5 1.269(3) . ?
C6 C7 1.554(3) . ?
C7 F7 1.333(3) . ?
C7 F6 1.344(3) . ?
C7 C8 1.501(4) . ?
C8 F9 1.299(4) . ?
C8 F10 1.328(3) . ?
C8 F8 1.341(5) . ?
C9 C10 1.530(3) . ?
C9 P1 1.825(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.520(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.524(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.530(3) . ?
C13 P1 1.826(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.510(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.504(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.527(3) . ?
C17 P1 1.830(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.528(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.521(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.536(3) . ?
C21 P2 1.826(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.525(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.518(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.530(3) . ?
C25 P2 1.827(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.525(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.518(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.530(3) . ?
C29 P2 1.830(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.518(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.520(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O3 Ru1 2.1099(15) . ?
O5 Ru1 2.1074(15) . ?
P1 Ru1 2.3993(6) . ?
P2 Ru1 2.4102(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Ru1 175.0(2) . . ?
O2 C2 Ru1 174.9(2) . . ?
O4 C3 O3 130.5(2) . . ?
O4 C3 C4 116.5(2) . . ?
O3 C3 C4 112.91(19) . . ?
F1 C4 F2 107.33(18) . . ?
F1 C4 C5 106.77(19) . . ?
F2 C4 C5 107.27(19) . . ?
F1 C4 C3 112.04(19) . . ?
F2 C4 C3 108.81(18) . . ?
C5 C4 C3 114.30(18) . . ?
F4 C5 F3 107.7(2) . . ?
F4 C5 F5 108.26(19) . . ?
F3 C5 F5 107.9(2) . . ?
F4 C5 C4 111.9(2) . . ?
F3 C5 C4 110.96(19) . . ?
F5 C5 C4 110.0(2) . . ?
O6 C6 O5 130.2(2) . . ?
O6 C6 C7 117.3(2) . . ?
O5 C6 C7 112.4(2) . . ?
F7 C7 F6 105.3(2) . . ?
F7 C7 C8 108.0(2) . . ?
F6 C7 C8 106.3(2) . . ?
F7 C7 C6 109.1(2) . . ?
F6 C7 C6 112.3(2) . . ?
C8 C7 C6 115.2(2) . . ?
F9 C8 F10 109.2(3) . . ?
F9 C8 F8 107.1(3) . . ?
F10 C8 F8 107.5(3) . . ?
F9 C8 C7 110.8(3) . . ?
F10 C8 C7 111.9(2) . . ?
F8 C8 C7 110.2(3) . . ?
C10 C9 P1 114.24(16) . . ?
C10 C9 H9A 108.7 . . ?
P1 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
P1 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 113.1(2) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 111.3(2) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 113.98(17) . . ?
C14 C13 H13A 108.8 . . ?
P1 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
P1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 114.1(2) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 114.0(2) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 116.00(16) . . ?
C18 C17 H17A 108.3 . . ?
P1 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
P1 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 112.4(2) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 112.6(2) . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P2 112.42(16) . . ?
C22 C21 H21A 109.1 . . ?
P2 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
P2 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 114.0(2) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 114.2(2) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P2 116.86(17) . . ?
C26 C25 H25A 108.1 . . ?
P2 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
P2 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C27 C26 C25 112.5(2) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 112.8(2) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P2 114.15(17) . . ?
C30 C29 H29A 108.7 . . ?
P2 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
P2 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C29 113.9(2) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 112.1(2) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 O3 Ru1 123.25(14) . . ?
C6 O5 Ru1 123.72(14) . . ?
C9 P1 C13 103.59(11) . . ?
C9 P1 C17 104.56(11) . . ?
C13 P1 C17 105.04(11) . . ?
C9 P1 Ru1 114.25(8) . . ?
C13 P1 Ru1 116.80(8) . . ?
C17 P1 Ru1 111.44(8) . . ?
C21 P2 C25 105.37(10) . . ?
C21 P2 C29 104.83(11) . . ?
C25 P2 C29 104.52(11) . . ?
C21 P2 Ru1 115.39(8) . . ?
C25 P2 Ru1 111.59(8) . . ?
C29 P2 Ru1 114.15(8) . . ?
C2 Ru1 C1 87.34(9) . . ?
C2 Ru1 O5 94.40(8) . . ?
C1 Ru1 O5 177.09(8) . . ?
C2 Ru1 O3 176.28(8) . . ?
C1 Ru1 O3 94.64(8) . . ?
O5 Ru1 O3 83.75(6) . . ?
C2 Ru1 P1 92.82(7) . . ?
C1 Ru1 P1 92.58(7) . . ?
O5 Ru1 P1 89.66(4) . . ?
O3 Ru1 P1 83.95(4) . . ?
C2 Ru1 P2 93.86(7) . . ?
C1 Ru1 P2 93.57(7) . . ?
O5 Ru1 P2 84.00(4) . . ?
O3 Ru1 P2 89.16(4) . . ?
P1 Ru1 P2 171.11(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C3 C4 F1 -173.7(2) . . . . ?
O3 C3 C4 F1 8.6(3) . . . . ?
O4 C3 C4 F2 67.8(3) . . . . ?
O3 C3 C4 F2 -109.9(2) . . . . ?
O4 C3 C4 C5 -52.1(3) . . . . ?
O3 C3 C4 C5 130.2(2) . . . . ?
F1 C4 C5 F4 -167.53(18) . . . . ?
F2 C4 C5 F4 -52.7(2) . . . . ?
C3 C4 C5 F4 68.0(3) . . . . ?
F1 C4 C5 F3 -47.2(3) . . . . ?
F2 C4 C5 F3 67.6(2) . . . . ?
C3 C4 C5 F3 -171.7(2) . . . . ?
F1 C4 C5 F5 72.1(2) . . . . ?
F2 C4 C5 F5 -173.10(18) . . . . ?
C3 C4 C5 F5 -52.4(3) . . . . ?
O6 C6 C7 F7 66.1(3) . . . . ?
O5 C6 C7 F7 -112.2(2) . . . . ?
O6 C6 C7 F6 -177.5(2) . . . . ?
O5 C6 C7 F6 4.2(3) . . . . ?
O6 C6 C7 C8 -55.6(3) . . . . ?
O5 C6 C7 C8 126.1(3) . . . . ?
F7 C7 C8 F9 -173.5(3) . . . . ?
F6 C7 C8 F9 73.9(3) . . . . ?
C6 C7 C8 F9 -51.2(4) . . . . ?
F7 C7 C8 F10 64.5(4) . . . . ?
F6 C7 C8 F10 -48.2(4) . . . . ?
C6 C7 C8 F10 -173.3(3) . . . . ?
F7 C7 C8 F8 -55.1(3) . . . . ?
F6 C7 C8 F8 -167.7(2) . . . . ?
C6 C7 C8 F8 67.2(3) . . . . ?
P1 C9 C10 C11 -175.08(16) . . . . ?
C9 C10 C11 C12 -173.0(2) . . . . ?
P1 C13 C14 C15 177.56(17) . . . . ?
C13 C14 C15 C16 -66.0(3) . . . . ?
P1 C17 C18 C19 173.26(16) . . . . ?
C17 C18 C19 C20 176.5(2) . . . . ?
P2 C21 C22 C23 -164.81(17) . . . . ?
C21 C22 C23 C24 -61.4(3) . . . . ?
P2 C25 C26 C27 -178.29(17) . . . . ?
C25 C26 C27 C28 -179.5(2) . . . . ?
P2 C29 C30 C31 176.99(17) . . . . ?
C29 C30 C31 C32 -171.5(2) . . . . ?
O4 C3 O3 Ru1 2.9(3) . . . . ?
C4 C3 O3 Ru1 -179.81(13) . . . . ?
O6 C6 O5 Ru1 0.6(3) . . . . ?
C7 C6 O5 Ru1 178.68(14) . . . . ?
C10 C9 P1 C13 174.79(16) . . . . ?
C10 C9 P1 C17 65.00(19) . . . . ?
C10 C9 P1 Ru1 -57.08(18) . . . . ?
C14 C13 P1 C9 -164.01(17) . . . . ?
C14 C13 P1 C17 -54.57(19) . . . . ?
C14 C13 P1 Ru1 69.46(18) . . . . ?
C18 C17 P1 C9 49.42(19) . . . . ?
C18 C17 P1 C13 -59.30(19) . . . . ?
C18 C17 P1 Ru1 173.32(14) . . . . ?
C22 C21 P2 C25 -55.66(19) . . . . ?
C22 C21 P2 C29 -165.64(16) . . . . ?
C22 C21 P2 Ru1 67.91(17) . . . . ?
C26 C25 P2 C21 -58.3(2) . . . . ?
C26 C25 P2 C29 51.9(2) . . . . ?
C26 C25 P2 Ru1 175.72(15) . . . . ?
C30 C29 P2 C21 175.26(16) . . . . ?
C30 C29 P2 C25 64.66(19) . . . . ?
C30 C29 P2 Ru1 -57.53(18) . . . . ?

_refine_diff_density_max         0.919
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4



