# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1571529'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H35 Cl4 O3 P Ru'
_chemical_formula_weight         753.45

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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.174(3)
_cell_length_b                   13.861(2)
_cell_length_c                   25.670(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6466.7(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.436
_cell_measurement_theta_max      26.461

_exptl_crystal_description       plate
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.898
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4764
_exptl_absorpt_correction_T_max  0.7454
__exptl_absorpt_process_details  
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1506 (selected reflections only, before parameter refinement)
 R(int) =  0.0853 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59384
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_av_R_equivalents  0.1620
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_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             5732
_reflns_number_gt                4589
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_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)+(0.0482P)²+289.4741P] 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         5732
_refine_ls_number_parameters     382
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.1402
_refine_ls_wR_factor_ref         0.2888
_refine_ls_wR_factor_gt          0.2731
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_restrained_S_all      1.215
_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
Ru1 Ru 0.32302(5) 0.35239(7) 0.21143(5) 0.0154(3) Uani 1 1 d . U . . .
P1 P 0.44603(17) 0.3043(2) 0.20139(14) 0.0136(7) Uani 1 1 d . . . . .
Cl1 Cl 0.29822(17) 0.2020(2) 0.25442(15) 0.0205(8) Uani 1 1 d . . . . .
Cl2 Cl 0.30119(17) 0.2697(2) 0.13049(15) 0.0214(8) Uani 1 1 d . . . . .
Cl3 Cl 0.6265(3) 0.1607(5) 0.5091(2) 0.0665(16) Uani 1 1 d . . . . .
Cl4 Cl 0.7221(3) 0.3269(4) 0.5124(2) 0.0603(14) Uani 1 1 d . . . . .
O1 O 0.6191(6) 0.2214(8) 0.3940(5) 0.041(3) Uani 1 1 d . . . . .
O2 O 0.6216(9) 0.3695(10) 0.4269(7) 0.074(5) Uani 1 1 d . . . . .
C1 C 0.2878(8) 0.4881(11) 0.1730(6) 0.024(3) Uani 1 1 d . U . . .
C2 C 0.2237(8) 0.4442(10) 0.1979(5) 0.020(3) Uani 1 1 d . U . . .
H2 H 0.1819 0.4197 0.1763 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2275(8) 0.4232(11) 0.2496(6) 0.028(3) Uani 1 1 d . U . . .
H3 H 0.1884 0.3803 0.2643 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2908(9) 0.4403(11) 0.2810(6) 0.030(4) Uani 1 1 d . U . . .
C5 C 0.3505(8) 0.4805(10) 0.2556(6) 0.023(3) Uani 1 1 d . U . . .
H5 H 0.3989 0.4822 0.2742 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3491(7) 0.5049(9) 0.2035(5) 0.018(3) Uani 1 1 d . U . . .
H6 H 0.3962 0.5237 0.1861 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2847(10) 0.5124(13) 0.1160(7) 0.041(4) Uani 1 1 d . U . . .
H7A H 0.2634 0.5768 0.1115 0.061 Uiso 1 1 calc R U . . .
H7B H 0.2542 0.4648 0.0978 0.061 Uiso 1 1 calc R U . . .
H7C H 0.3346 0.5115 0.1014 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2892(9) 0.4268(12) 0.3392(6) 0.033(4) Uani 1 1 d . U . . .
H8 H 0.3395 0.4063 0.3504 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2352(12) 0.3514(16) 0.3582(8) 0.061(6) Uani 1 1 d . U . . .
H10A H 0.1848 0.3731 0.3512 0.092 Uiso 1 1 calc R U . . .
H10B H 0.2416 0.3418 0.3958 0.092 Uiso 1 1 calc R U . . .
H10C H 0.2442 0.2904 0.3400 0.092 Uiso 1 1 calc R U . . .
C9 C 0.2731(10) 0.5230(13) 0.3648(7) 0.046(5) Uani 1 1 d . U . . .
H9A H 0.3064 0.5722 0.3507 0.069 Uiso 1 1 calc R U . . .
H9B H 0.2806 0.5175 0.4025 0.069 Uiso 1 1 calc R U . . .
H9C H 0.2221 0.5415 0.3577 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4962(7) 0.4024(9) 0.1694(5) 0.015(3) Uani 1 1 d . U . . .
C12 C 0.5409(7) 0.4636(9) 0.1974(5) 0.017(3) Uani 1 1 d . U . . .
H12 H 0.5494 0.4521 0.2334 0.021 Uiso 1 1 calc R U . . .
C13 C 0.5734(8) 0.5423(10) 0.1729(6) 0.022(3) Uani 1 1 d . U . . .
H13 H 0.6038 0.5854 0.1920 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5612(8) 0.5565(12) 0.1214(6) 0.030(4) Uani 1 1 d . U . . .
H14 H 0.5847 0.6089 0.1043 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5155(8) 0.4969(11) 0.0929(6) 0.030(4) Uani 1 1 d . U . . .
H15 H 0.5064 0.5087 0.0570 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4836(8) 0.4197(10) 0.1181(5) 0.020(3) Uani 1 1 d . U . . .
H16 H 0.4521 0.3776 0.0992 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4710(7) 0.1979(9) 0.1628(5) 0.012(3) Uani 1 1 d . U . . .
C18 C 0.5293(8) 0.1984(11) 0.1280(5) 0.022(3) Uani 1 1 d . U . . .
H18 H 0.5549 0.2568 0.1213 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5500(8) 0.1163(10) 0.1033(6) 0.024(3) Uani 1 1 d . U . . .
H19 H 0.5892 0.1186 0.0789 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5155(8) 0.0299(11) 0.1129(6) 0.029(4) Uani 1 1 d . U . . .
H20 H 0.5304 -0.0277 0.0958 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4587(8) 0.0300(11) 0.1480(6) 0.026(3) Uani 1 1 d . U . . .
H21 H 0.4349 -0.0293 0.1557 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4349(8) 0.1119(10) 0.1723(6) 0.022(3) Uani 1 1 d . U . . .
H22 H 0.3942 0.1097 0.1955 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4986(7) 0.2797(9) 0.2607(5) 0.013(3) Uani 1 1 d . U . . .
C24 C 0.5718(7) 0.2542(9) 0.2570(5) 0.014(3) Uani 1 1 d . U . . .
H24 H 0.5941 0.2478 0.2238 0.017 Uiso 1 1 calc R U . . .
C25 C 0.6131(7) 0.2379(10) 0.3019(5) 0.018(3) Uani 1 1 d . U . . .
H25 H 0.6635 0.2203 0.2993 0.022 Uiso 1 1 calc R U . . .
C26 C 0.5802(8) 0.2474(11) 0.3502(6) 0.024(3) Uani 1 1 d . U . . .
C27 C 0.5085(7) 0.2737(10) 0.3542(5) 0.019(3) Uani 1 1 d . U . . .
H27 H 0.4866 0.2816 0.3876 0.022 Uiso 1 1 calc R U . . .
C28 C 0.4670(7) 0.2891(9) 0.3094(5) 0.011(3) Uani 1 1 d . U . . .
H28 H 0.4166 0.3063 0.3123 0.013 Uiso 1 1 calc R U . . .
C29 C 0.6370(10) 0.2842(14) 0.4283(7) 0.045(5) Uani 1 1 d . U . . .
C30 C 0.6833(11) 0.2410(14) 0.4728(7) 0.049(5) Uani 1 1 d . U . . .
H30 H 0.7240 0.2024 0.4568 0.059 Uiso 1 1 calc R U . . .
O101 O 0.3783(14) 0.3247(18) 0.4384(9) 0.133(7) Uani 1 1 d D U . . .
C102 C 0.4292(17) 0.240(2) 0.5058(12) 0.103(8) Uani 1 1 d D U . . .
H10D H 0.4358 0.2459 0.5435 0.155 Uiso 1 1 calc R U . . .
H10E H 0.4005 0.1814 0.4983 0.155 Uiso 1 1 calc R U . . .
H10F H 0.4774 0.2349 0.4889 0.155 Uiso 1 1 calc R U . . .
C103 C 0.3900(18) 0.324(2) 0.4858(10) 0.108(8) Uani 1 1 d D U . . .
C104 C 0.3643(18) 0.411(2) 0.5145(12) 0.108(10) Uani 1 1 d D U . . .
H10G H 0.3761 0.4034 0.5516 0.163 Uiso 1 1 calc R U . . .
H10H H 0.3889 0.4680 0.5007 0.163 Uiso 1 1 calc R U . . .
H10I H 0.3110 0.4172 0.5102 0.163 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C5 2.165(14) . ?
Ru1 C6 2.176(13) . ?
Ru1 C1 2.218(15) . ?
Ru1 C3 2.221(15) . ?
Ru1 C2 2.236(14) . ?
Ru1 C4 2.239(16) . ?
Ru1 P1 2.347(3) . ?
Ru1 Cl1 2.401(3) . ?
Ru1 Cl2 2.406(4) . ?
P1 C23 1.830(13) . ?
P1 C11 1.832(13) . ?
P1 C17 1.833(13) . ?
Cl3 C30 1.78(2) . ?
Cl4 C30 1.72(2) . ?
O1 C29 1.28(2) . ?
O1 C26 1.376(18) . ?
O2 C29 1.22(2) . ?
C1 C6 1.38(2) . ?
C1 C2 1.46(2) . ?
C1 C7 1.50(2) . ?
C2 C3 1.36(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.42(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.38(2) . ?
C4 C8 1.51(2) . ?
C5 C6 1.38(2) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.51(2) . ?
C8 C10 1.52(3) . ?
C8 H8 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C16 1.357(19) . ?
C11 C12 1.377(18) . ?
C12 C13 1.390(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.36(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.38(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.383(19) . ?
C17 C18 1.387(19) . ?
C18 C19 1.35(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.37(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.37(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.380(18) . ?
C23 C28 1.382(17) . ?
C24 C25 1.393(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.38(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.36(2) . ?
C27 C28 1.392(18) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.54(3) . ?
C30 H30 1.0000 . ?
O101 C103 1.235(18) . ?
C102 C103 1.466(18) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 C104 1.478(18) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Ru1 C6 37.1(5) . . ?
C5 Ru1 C1 66.7(5) . . ?
C6 Ru1 C1 36.6(5) . . ?
C5 Ru1 C3 65.6(6) . . ?
C6 Ru1 C3 77.5(5) . . ?
C1 Ru1 C3 66.2(6) . . ?
C5 Ru1 C2 78.5(5) . . ?
C6 Ru1 C2 67.0(5) . . ?
C1 Ru1 C2 38.3(5) . . ?
C3 Ru1 C2 35.6(5) . . ?
C5 Ru1 C4 36.6(6) . . ?
C6 Ru1 C4 66.6(5) . . ?
C1 Ru1 C4 79.5(6) . . ?
C3 Ru1 C4 37.3(6) . . ?
C2 Ru1 C4 66.6(5) . . ?
C5 Ru1 P1 94.0(4) . . ?
C6 Ru1 P1 93.3(4) . . ?
C1 Ru1 P1 117.8(4) . . ?
C3 Ru1 P1 156.6(4) . . ?
C2 Ru1 P1 156.0(4) . . ?
C4 Ru1 P1 119.4(4) . . ?
C5 Ru1 Cl1 121.0(4) . . ?
C6 Ru1 Cl1 158.0(4) . . ?
C1 Ru1 Cl1 152.4(4) . . ?
C3 Ru1 Cl1 92.0(4) . . ?
C2 Ru1 Cl1 114.5(4) . . ?
C4 Ru1 Cl1 93.3(4) . . ?
P1 Ru1 Cl1 89.03(11) . . ?
C5 Ru1 Cl2 151.7(4) . . ?
C6 Ru1 Cl2 114.7(4) . . ?
C1 Ru1 Cl2 88.4(4) . . ?
C3 Ru1 Cl2 117.5(4) . . ?
C2 Ru1 Cl2 90.2(4) . . ?
C4 Ru1 Cl2 154.8(4) . . ?
P1 Ru1 Cl2 85.82(12) . . ?
Cl1 Ru1 Cl2 87.29(13) . . ?
C23 P1 C11 104.6(6) . . ?
C23 P1 C17 99.8(6) . . ?
C11 P1 C17 103.4(6) . . ?
C23 P1 Ru1 117.3(4) . . ?
C11 P1 Ru1 108.2(4) . . ?
C17 P1 Ru1 121.5(4) . . ?
C29 O1 C26 120.9(14) . . ?
C6 C1 C2 117.8(13) . . ?
C6 C1 C7 122.9(14) . . ?
C2 C1 C7 119.3(13) . . ?
C6 C1 Ru1 70.0(8) . . ?
C2 C1 Ru1 71.5(8) . . ?
C7 C1 Ru1 129.3(11) . . ?
C3 C2 C1 118.3(13) . . ?
C3 C2 Ru1 71.6(9) . . ?
C1 C2 Ru1 70.2(8) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
Ru1 C2 H2 120.4 . . ?
C2 C3 C4 123.9(15) . . ?
C2 C3 Ru1 72.8(9) . . ?
C4 C3 Ru1 72.1(9) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
Ru1 C3 H3 117.3 . . ?
C5 C4 C3 115.7(14) . . ?
C5 C4 C8 122.2(14) . . ?
C3 C4 C8 121.6(14) . . ?
C5 C4 Ru1 68.8(9) . . ?
C3 C4 Ru1 70.7(9) . . ?
C8 C4 Ru1 136.8(11) . . ?
C6 C5 C4 122.8(14) . . ?
C6 C5 Ru1 71.9(8) . . ?
C4 C5 Ru1 74.7(9) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
Ru1 C5 H5 118.3 . . ?
C5 C6 C1 121.5(13) . . ?
C5 C6 Ru1 71.0(8) . . ?
C1 C6 Ru1 73.4(8) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
Ru1 C6 H6 118.8 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C9 108.9(14) . . ?
C4 C8 C10 114.7(15) . . ?
C9 C8 C10 110.1(15) . . ?
C4 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
C10 C8 H8 107.6 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C11 C12 119.9(13) . . ?
C16 C11 P1 118.8(10) . . ?
C12 C11 P1 121.1(10) . . ?
C11 C12 C13 119.8(13) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.0(14) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 121.9(15) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 118.0(15) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C11 C16 C15 121.4(14) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C22 C17 C18 118.7(12) . . ?
C22 C17 P1 118.8(10) . . ?
C18 C17 P1 122.2(10) . . ?
C19 C18 C17 120.6(14) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.5(14) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 117.3(14) . . ?
C21 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
C22 C21 C20 122.7(14) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C17 119.1(13) . . ?
C21 C22 H22 120.5 . . ?
C17 C22 H22 120.5 . . ?
C24 C23 C28 119.1(12) . . ?
C24 C23 P1 119.6(10) . . ?
C28 C23 P1 121.2(9) . . ?
C23 C24 C25 120.3(12) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.5(12) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 O1 120.2(13) . . ?
C27 C26 C25 120.6(14) . . ?
O1 C26 C25 119.0(13) . . ?
C26 C27 C28 119.9(13) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 120.6(12) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
O2 C29 O1 125.7(19) . . ?
O2 C29 C30 121.7(18) . . ?
O1 C29 C30 112.6(16) . . ?
C29 C30 Cl4 113.3(14) . . ?
C29 C30 Cl3 108.3(13) . . ?
Cl4 C30 Cl3 111.1(11) . . ?
C29 C30 H30 108.0 . . ?
Cl4 C30 H30 108.0 . . ?
Cl3 C30 H30 108.0 . . ?
C103 C102 H10D 109.5 . . ?
C103 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C103 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
O101 C103 C102 115(3) . . ?
O101 C103 C104 116(3) . . ?
C102 C103 C104 129(3) . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?

_refine_diff_density_max         1.443
_refine_diff_density_min         -2.542
_refine_diff_density_rms         0.220

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1571532'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H57 O5 P Ru Si'
_chemical_formula_weight         802.00

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'
Si Si 0.0817 0.0704 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.3525(8)
_cell_length_b                   13.2672(12)
_cell_length_c                   16.7694(15)
_cell_angle_alpha                97.189(3)
_cell_angle_beta                 93.247(3)
_cell_angle_gamma                101.528(3)
_cell_volume                     2015.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.2305
_cell_measurement_theta_max      29.0195

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.500
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1142 (selected reflections only, before parameter refinement)
 R(int) =  0.0497 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23451
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.228
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_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             7122
_reflns_number_gt                6524
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_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)+(0.0564P)²+7.4398P] 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         7122
_refine_ls_number_parameters     429
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.064
_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 0.6655(6) 0.7027(4) 0.9473(3) 0.0456(12) Uani 1 1 d . . . . .
C2 C 0.6827(6) 0.7544(4) 0.8786(3) 0.0421(11) Uani 1 1 d . . . . .
H2 H 0.5961 0.7497 0.8395 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8239(5) 0.7960(3) 0.8577(3) 0.0338(10) Uani 1 1 d . . . . .
H3 H 0.8339 0.8190 0.8033 0.041 Uiso 1 1 calc R U . . .
C4 C 0.9520(5) 0.7878(3) 0.9032(3) 0.0369(10) Uani 1 1 d . . . . .
C5 C 0.9334(6) 0.7370(3) 0.9746(2) 0.0375(10) Uani 1 1 d . . . . .
H5 H 1.0198 0.7180 1.0022 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7959(6) 0.6979(4) 0.9948(3) 0.0410(11) Uani 1 1 d . . . . .
H6 H 0.7864 0.6496 1.0364 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5181(6) 0.6553(5) 0.9717(4) 0.0615(16) Uani 1 1 d . U . . .
H7A H 0.4909 0.7021 1.0156 0.092 Uiso 1 1 calc R U . . .
H7B H 0.5217 0.5885 0.9902 0.092 Uiso 1 1 calc R U . . .
H7C H 0.4451 0.6442 0.9255 0.092 Uiso 1 1 calc R U . . .
C8 C 1.1007(6) 0.8396(4) 0.8827(3) 0.0435(11) Uani 1 1 d . . . . .
H8 H 1.0922 0.8524 0.8253 0.052 Uiso 1 1 calc R U . . .
C9 C 1.1457(8) 0.9457(5) 0.9365(4) 0.0674(17) Uani 1 1 d . U . . .
H9A H 1.2432 0.9807 0.9247 0.101 Uiso 1 1 calc DR U . . .
H9B H 1.1477 0.9353 0.9933 0.101 Uiso 1 1 calc R U . . .
H9C H 1.0748 0.9887 0.9256 0.101 Uiso 1 1 calc R U . . .
C10 C 1.2153(5) 0.7749(4) 0.8913(3) 0.0457(12) Uani 1 1 d . . . . .
H10A H 1.2328 0.7673 0.9482 0.069 Uiso 1 1 calc R U . . .
H10B H 1.3067 0.8093 0.8717 0.069 Uiso 1 1 calc R U . . .
H10C H 1.1808 0.7061 0.8596 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8086(5) 0.4268(3) 0.9080(2) 0.0314(9) Uani 1 1 d . . . . .
C22 C 0.9636(5) 0.4679(4) 0.8825(3) 0.0342(10) Uani 1 1 d . . . . .
C31 C 0.7766(4) 0.4671(3) 0.6747(2) 0.0199(7) Uani 1 1 d . . . . .
C32 C 0.7617(5) 0.3740(3) 0.7067(2) 0.0289(9) Uani 1 1 d . . . . .
H32 H 0.7266 0.3693 0.7585 0.035 Uiso 1 1 calc R U . . .
C33 C 0.7982(5) 0.2883(3) 0.6632(3) 0.0338(10) Uani 1 1 d . . . . .
H33 H 0.7887 0.2251 0.6855 0.041 Uiso 1 1 calc R U . . .
C34 C 0.8481(4) 0.2938(3) 0.5877(3) 0.0297(9) Uani 1 1 d . . . . .
H34 H 0.8735 0.2348 0.5583 0.036 Uiso 1 1 calc R U . . .
C35 C 0.8611(4) 0.3856(3) 0.5549(3) 0.0299(9) Uani 1 1 d . . . . .
H35 H 0.8946 0.3894 0.5027 0.036 Uiso 1 1 calc R U . . .
C36 C 0.8255(4) 0.4717(3) 0.5977(2) 0.0243(8) Uani 1 1 d . . . . .
H36 H 0.8343 0.5344 0.5748 0.029 Uiso 1 1 calc R U . . .
C37 C 0.5256(4) 0.5424(3) 0.7165(3) 0.0251(8) Uani 1 1 d . . . . .
C38 C 0.4528(4) 0.5422(3) 0.6431(3) 0.0319(9) Uani 1 1 d . . . . .
H38 H 0.5059 0.5629 0.5992 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3000(5) 0.5116(3) 0.6332(3) 0.0378(10) Uani 1 1 d . . . . .
H39 H 0.2494 0.5124 0.5826 0.045 Uiso 1 1 calc R U . . .
C40 C 0.2230(5) 0.4803(4) 0.6959(3) 0.0431(12) Uani 1 1 d . . . . .
H40 H 0.1194 0.4588 0.6887 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2946(6) 0.4801(6) 0.7683(4) 0.0678(18) Uani 1 1 d . U . . .
H41 H 0.2406 0.4590 0.8118 0.081 Uiso 1 1 calc R U . . .
C42 C 0.4468(5) 0.5105(5) 0.7798(4) 0.0571(15) Uani 1 1 d . U . . .
H42 H 0.4962 0.5094 0.8307 0.069 Uiso 1 1 calc R U . . .
C43 C 0.8942(4) 0.7255(3) 0.6646(2) 0.0180(7) Uani 1 1 d . . . . .
C44 C 0.8975(4) 0.8160(3) 0.6294(2) 0.0198(7) Uani 1 1 d . . . . .
C45 C 1.0366(4) 0.8719(3) 0.6176(3) 0.0296(9) Uani 1 1 d . . . . .
H45 H 1.0441 0.9339 0.5938 0.036 Uiso 1 1 calc R U . . .
C46 C 1.1635(4) 0.8398(3) 0.6395(3) 0.0319(9) Uani 1 1 d . . . . .
H46 H 1.2561 0.8790 0.6300 0.038 Uiso 1 1 calc R U . . .
C47 C 1.1551(4) 0.7508(3) 0.6752(2) 0.0265(8) Uani 1 1 d . . . . .
H47 H 1.2422 0.7291 0.6908 0.032 Uiso 1 1 calc R U . . .
C48 C 1.0201(4) 0.6930(3) 0.6883(2) 0.0217(8) Uani 1 1 d . . . . .
H48 H 1.0138 0.6319 0.7131 0.026 Uiso 1 1 calc R U . . .
C49 C 0.5860(4) 0.8488(3) 0.6658(3) 0.0291(9) Uani 1 1 d . . . . .
H49A H 0.6274 0.8762 0.7211 0.044 Uiso 1 1 calc R U . . .
H49B H 0.5434 0.7745 0.6625 0.044 Uiso 1 1 calc R U . . .
H49C H 0.5096 0.8856 0.6509 0.044 Uiso 1 1 calc R U . . .
C50 C 0.7991(5) 1.0113(3) 0.5965(3) 0.0336(10) Uani 1 1 d . . . . .
H50A H 0.7148 1.0441 0.5902 0.050 Uiso 1 1 calc R U . . .
H50B H 0.8611 1.0234 0.5520 0.050 Uiso 1 1 calc R U . . .
H50C H 0.8558 1.0414 0.6479 0.050 Uiso 1 1 calc R U . . .
C51 C 0.6620(4) 0.8087(3) 0.4884(2) 0.0276(9) Uani 1 1 d . . . . .
C52 C 0.5717(5) 0.6982(3) 0.4848(3) 0.0381(10) Uani 1 1 d . . . . .
H52A H 0.4878 0.6995 0.5170 0.057 Uiso 1 1 calc R U . . .
H52B H 0.6329 0.6543 0.5064 0.057 Uiso 1 1 calc R U . . .
H52C H 0.5368 0.6701 0.4287 0.057 Uiso 1 1 calc R U . . .
C53 C 0.5624(5) 0.8753(4) 0.4536(3) 0.0428(11) Uani 1 1 d . . . . .
H53A H 0.5231 0.8436 0.3988 0.064 Uiso 1 1 calc R U . . .
H53B H 0.6195 0.9455 0.4522 0.064 Uiso 1 1 calc R U . . .
H53C H 0.4814 0.8791 0.4877 0.064 Uiso 1 1 calc R U . . .
C54 C 0.7883(5) 0.8037(4) 0.4349(3) 0.0430(11) Uani 1 1 d . . . . .
H54A H 0.8478 0.7573 0.4543 0.064 Uiso 1 1 calc R U . . .
H54B H 0.8492 0.8734 0.4370 0.064 Uiso 1 1 calc R U . . .
H54C H 0.7488 0.7772 0.3792 0.064 Uiso 1 1 calc R U . . .
O1 O 0.7165(3) 0.4845(2) 0.89482(17) 0.0321(7) Uani 1 1 d . . . . .
O2 O 0.9782(3) 0.5522(2) 0.84963(16) 0.0278(6) Uani 1 1 d . . . . .
O3 O 0.7786(4) 0.3434(3) 0.9333(2) 0.0421(8) Uani 1 1 d . . . . .
O4 O 1.0590(4) 0.4193(3) 0.8918(3) 0.0594(11) Uani 1 1 d . U . . .
O5 O 0.7551(2) 0.66744(19) 0.67363(15) 0.0193(5) Uani 1 1 d . . . . .
P1 P 0.72359(10) 0.57753(7) 0.73305(6) 0.0201(2) Uani 1 1 d . . . . .
Ru1 Ru 0.80979(4) 0.63056(3) 0.86720(2) 0.02712(12) Uani 1 1 d . . . . .
Si1 Si 0.73314(10) 0.86814(8) 0.59555(6) 0.0202(2) Uani 1 1 d . . . . .
C101 C 0.7521(11) 0.0831(9) 0.8396(7) 0.132(4) Uiso 1 1 d D U . . .
H10D H 0.7961 0.0381 0.8712 0.199 Uiso 1 1 calc R U . . .
H10E H 0.7625 0.0638 0.7822 0.199 Uiso 1 1 calc R U . . .
H10F H 0.8018 0.1557 0.8565 0.199 Uiso 1 1 calc R U . . .
C102 C 0.5845(12) 0.0699(10) 0.8539(8) 0.143(4) Uiso 1 1 d D U . . .
H10G H 0.5326 -0.0030 0.8370 0.171 Uiso 1 1 calc R U . . .
H10H H 0.5721 0.0893 0.9117 0.171 Uiso 1 1 calc R U . . .
C103 C 0.5261(11) 0.1400(9) 0.8045(7) 0.127(3) Uiso 1 1 d D U . . .
H10I H 0.5519 0.1260 0.7483 0.152 Uiso 1 1 calc R U . . .
H10J H 0.5721 0.2130 0.8258 0.152 Uiso 1 1 calc R U . . .
C104 C 0.3608(15) 0.1252(13) 0.8049(11) 0.208(5) Uiso 1 1 d D U . . .
H10K H 0.3164 0.0729 0.7581 0.249 Uiso 1 1 calc R U . . .
H10L H 0.3324 0.0946 0.8541 0.249 Uiso 1 1 calc R U . . .
C105 C 0.2946(17) 0.2136(14) 0.8024(12) 0.231(7) Uiso 1 1 d D U . . .
H10M H 0.3268 0.2517 0.7573 0.277 Uiso 1 1 calc R U . . .
H10N H 0.3171 0.2617 0.8537 0.277 Uiso 1 1 calc R U . . .
C106 C 0.1245(15) 0.1603(12) 0.7887(9) 0.182(6) Uiso 1 1 d D U . . .
H10O H 0.0667 0.2139 0.7859 0.273 Uiso 1 1 calc R U . . .
H10P H 0.1060 0.1121 0.7381 0.273 Uiso 1 1 calc R U . . .
H10Q H 0.0964 0.1220 0.8337 0.273 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.413(6) . ?
C1 C6 1.436(7) . ?
C1 C7 1.499(8) . ?
C1 Ru1 2.222(4) . ?
C2 C3 1.407(7) . ?
C2 Ru1 2.208(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.414(6) . ?
C3 Ru1 2.199(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.448(6) . ?
C4 C8 1.502(7) . ?
C4 Ru1 2.229(5) . ?
C5 C6 1.366(7) . ?
C5 Ru1 2.247(5) . ?
C5 H5 1.0000 . ?
C6 Ru1 2.235(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.513(7) . ?
C8 C9 1.541(8) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C21 O3 1.221(5) . ?
C21 O1 1.289(5) . ?
C21 C22 1.547(6) . ?
C22 O4 1.214(5) . ?
C22 O2 1.295(5) . ?
C31 C32 1.392(5) . ?
C31 C36 1.398(5) . ?
C31 P1 1.827(4) . ?
C32 C33 1.385(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.372(6) . ?
C37 C42 1.387(6) . ?
C37 P1 1.813(4) . ?
C38 C39 1.400(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.353(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.387(5) . ?
C43 C44 1.399(5) . ?
C43 O5 1.400(4) . ?
C44 C45 1.401(5) . ?
C44 Si1 1.894(4) . ?
C45 C46 1.384(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 Si1 1.862(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 Si1 1.874(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C54 1.530(6) . ?
C51 C52 1.531(6) . ?
C51 C53 1.545(5) . ?
C51 Si1 1.895(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1 Ru1 2.079(3) . ?
O2 Ru1 2.069(3) . ?
O5 P1 1.641(2) . ?
P1 Ru1 2.3190(11) . ?
C101 C102 1.578(11) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.481(11) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 C104 1.520(14) . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C104 C105 1.436(15) . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C105 C106 1.597(12) . ?
C105 H10M 0.9900 . ?
C105 H10N 0.9900 . ?
C106 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.5(5) . . ?
C2 C1 C7 122.5(5) . . ?
C6 C1 C7 120.1(4) . . ?
C2 C1 Ru1 70.9(3) . . ?
C6 C1 Ru1 71.7(2) . . ?
C7 C1 Ru1 129.0(4) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 Ru1 71.0(2) . . ?
C1 C2 Ru1 71.9(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
Ru1 C2 H2 119.5 . . ?
C2 C3 C4 122.2(4) . . ?
C2 C3 Ru1 71.7(3) . . ?
C4 C3 Ru1 72.6(2) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
Ru1 C3 H3 118.3 . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C8 120.8(4) . . ?
C5 C4 C8 121.5(4) . . ?
C3 C4 Ru1 70.2(3) . . ?
C5 C4 Ru1 71.8(3) . . ?
C8 C4 Ru1 134.1(3) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 Ru1 71.8(3) . . ?
C4 C5 Ru1 70.5(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
Ru1 C5 H5 119.4 . . ?
C5 C6 C1 122.9(4) . . ?
C5 C6 Ru1 72.7(3) . . ?
C1 C6 Ru1 70.7(3) . . ?
C5 C6 H6 117.7 . . ?
C1 C6 H6 117.7 . . ?
Ru1 C6 H6 117.7 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C10 113.4(4) . . ?
C4 C8 C9 108.0(4) . . ?
C10 C8 C9 111.2(5) . . ?
C4 C8 H8 108.0 . . ?
C10 C8 H8 108.0 . . ?
C9 C8 H8 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C21 O1 124.9(4) . . ?
O3 C21 C22 120.9(4) . . ?
O1 C21 C22 114.0(3) . . ?
O4 C22 O2 125.2(4) . . ?
O4 C22 C21 119.6(4) . . ?
O2 C22 C21 115.1(3) . . ?
C32 C31 C36 119.1(4) . . ?
C32 C31 P1 118.7(3) . . ?
C36 C31 P1 122.2(3) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C38 C37 C42 119.5(4) . . ?
C38 C37 P1 122.2(3) . . ?
C42 C37 P1 118.2(3) . . ?
C37 C38 C39 119.8(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 119.9(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.9(5) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 119.6(5) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C48 C43 C44 122.7(3) . . ?
C48 C43 O5 121.2(3) . . ?
C44 C43 O5 116.1(3) . . ?
C43 C44 C45 116.0(3) . . ?
C43 C44 Si1 126.3(3) . . ?
C45 C44 Si1 117.7(3) . . ?
C46 C45 C44 122.2(4) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C47 C46 C45 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 119.1(3) . . ?
C47 C48 H48 120.5 . . ?
C43 C48 H48 120.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54 C51 C52 107.8(4) . . ?
C54 C51 C53 109.0(4) . . ?
C52 C51 C53 108.0(4) . . ?
C54 C51 Si1 111.0(3) . . ?
C52 C51 Si1 111.7(3) . . ?
C53 C51 Si1 109.3(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C21 O1 Ru1 114.7(3) . . ?
C22 O2 Ru1 114.0(2) . . ?
C43 O5 P1 124.2(2) . . ?
O5 P1 C37 99.17(15) . . ?
O5 P1 C31 102.53(15) . . ?
C37 P1 C31 101.55(17) . . ?
O5 P1 Ru1 115.50(10) . . ?
C37 P1 Ru1 113.90(14) . . ?
C31 P1 Ru1 121.07(12) . . ?
O2 Ru1 O1 78.40(11) . . ?
O2 Ru1 C3 125.08(15) . . ?
O1 Ru1 C3 156.25(14) . . ?
O2 Ru1 C2 162.31(16) . . ?
O1 Ru1 C2 119.20(16) . . ?
C3 Ru1 C2 37.24(18) . . ?
O2 Ru1 C1 151.24(15) . . ?
O1 Ru1 C1 90.48(16) . . ?
C3 Ru1 C1 67.09(18) . . ?
C2 Ru1 C1 37.19(17) . . ?
O2 Ru1 C4 96.32(15) . . ?
O1 Ru1 C4 150.21(14) . . ?
C3 Ru1 C4 37.25(17) . . ?
C2 Ru1 C4 67.63(19) . . ?
C1 Ru1 C4 80.2(2) . . ?
O2 Ru1 C6 114.99(14) . . ?
O1 Ru1 C6 89.30(15) . . ?
C3 Ru1 C6 77.71(16) . . ?
C2 Ru1 C6 66.48(17) . . ?
C1 Ru1 C6 37.59(18) . . ?
C4 Ru1 C6 66.14(18) . . ?
O2 Ru1 C5 92.93(15) . . ?
O1 Ru1 C5 112.71(14) . . ?
C3 Ru1 C5 66.75(16) . . ?
C2 Ru1 C5 78.93(18) . . ?
C1 Ru1 C5 66.8(2) . . ?
C4 Ru1 C5 37.73(16) . . ?
C6 Ru1 C5 35.48(18) . . ?
O2 Ru1 P1 89.43(8) . . ?
O1 Ru1 P1 90.06(9) . . ?
C3 Ru1 P1 93.43(11) . . ?
C2 Ru1 P1 92.18(13) . . ?
C1 Ru1 P1 117.31(14) . . ?
C4 Ru1 P1 119.40(12) . . ?
C6 Ru1 P1 154.88(13) . . ?
C5 Ru1 P1 157.13(12) . . ?
C49 Si1 C50 108.1(2) . . ?
C49 Si1 C44 111.98(17) . . ?
C50 Si1 C44 106.54(17) . . ?
C49 Si1 C51 111.39(19) . . ?
C50 Si1 C51 107.96(19) . . ?
C44 Si1 C51 110.68(17) . . ?
C102 C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C102 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C103 C102 C101 106.2(9) . . ?
C103 C102 H10G 110.5 . . ?
C101 C102 H10G 110.5 . . ?
C103 C102 H10H 110.5 . . ?
C101 C102 H10H 110.5 . . ?
H10G C102 H10H 108.7 . . ?
C102 C103 C104 111.6(11) . . ?
C102 C103 H10I 109.3 . . ?
C104 C103 H10I 109.3 . . ?
C102 C103 H10J 109.3 . . ?
C104 C103 H10J 109.3 . . ?
H10I C103 H10J 108.0 . . ?
C105 C104 C103 119.1(13) . . ?
C105 C104 H10K 107.6 . . ?
C103 C104 H10K 107.6 . . ?
C105 C104 H10L 107.6 . . ?
C103 C104 H10L 107.6 . . ?
H10K C104 H10L 107.0 . . ?
C104 C105 C106 101.8(13) . . ?
C104 C105 H10M 111.4 . . ?
C106 C105 H10M 111.4 . . ?
C104 C105 H10N 111.4 . . ?
C106 C105 H10N 111.4 . . ?
H10M C105 H10N 109.3 . . ?
C105 C106 H10O 109.5 . . ?
C105 C106 H10P 109.5 . . ?
H10O C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
H10O C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.0(7) . . . . ?
C7 C1 C2 C3 -178.9(5) . . . . ?
Ru1 C1 C2 C3 -54.3(4) . . . . ?
C6 C1 C2 Ru1 56.3(4) . . . . ?
C7 C1 C2 Ru1 -124.7(5) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
Ru1 C2 C3 C4 -54.5(4) . . . . ?
C1 C2 C3 Ru1 54.7(4) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
Ru1 C3 C4 C5 -55.9(4) . . . . ?
C2 C3 C4 C8 -175.6(4) . . . . ?
Ru1 C3 C4 C8 130.3(4) . . . . ?
C2 C3 C4 Ru1 54.2(4) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C8 C4 C5 C6 174.8(4) . . . . ?
Ru1 C4 C5 C6 -54.1(4) . . . . ?
C3 C4 C5 Ru1 55.1(4) . . . . ?
C8 C4 C5 Ru1 -131.1(4) . . . . ?
C4 C5 C6 C1 1.2(7) . . . . ?
Ru1 C5 C6 C1 -52.2(4) . . . . ?
C4 C5 C6 Ru1 53.4(4) . . . . ?
C2 C1 C6 C5 -2.7(7) . . . . ?
C7 C1 C6 C5 178.2(5) . . . . ?
Ru1 C1 C6 C5 53.1(4) . . . . ?
C2 C1 C6 Ru1 -55.8(4) . . . . ?
C7 C1 C6 Ru1 125.1(5) . . . . ?
C3 C4 C8 C10 -141.0(4) . . . . ?
C5 C4 C8 C10 45.4(6) . . . . ?
Ru1 C4 C8 C10 -49.4(6) . . . . ?
C3 C4 C8 C9 95.4(5) . . . . ?
C5 C4 C8 C9 -78.3(6) . . . . ?
Ru1 C4 C8 C9 -173.0(4) . . . . ?
O3 C21 C22 O4 -4.0(7) . . . . ?
O1 C21 C22 O4 -179.6(5) . . . . ?
O3 C21 C22 O2 173.8(4) . . . . ?
O1 C21 C22 O2 -1.9(6) . . . . ?
C36 C31 C32 C33 1.4(6) . . . . ?
P1 C31 C32 C33 178.7(3) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C34 C35 C36 C31 0.3(6) . . . . ?
C32 C31 C36 C35 -1.2(6) . . . . ?
P1 C31 C36 C35 -178.4(3) . . . . ?
C42 C37 C38 C39 1.0(7) . . . . ?
P1 C37 C38 C39 178.2(3) . . . . ?
C37 C38 C39 C40 -0.9(7) . . . . ?
C38 C39 C40 C41 0.7(8) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C38 C37 C42 C41 -0.8(9) . . . . ?
P1 C37 C42 C41 -178.2(5) . . . . ?
C40 C41 C42 C37 0.7(10) . . . . ?
C48 C43 C44 C45 1.2(6) . . . . ?
O5 C43 C44 C45 -177.7(3) . . . . ?
C48 C43 C44 Si1 -179.5(3) . . . . ?
O5 C43 C44 Si1 1.6(5) . . . . ?
C43 C44 C45 C46 0.0(6) . . . . ?
Si1 C44 C45 C46 -179.4(4) . . . . ?
C44 C45 C46 C47 -0.9(7) . . . . ?
C45 C46 C47 C48 0.7(7) . . . . ?
C46 C47 C48 C43 0.4(6) . . . . ?
C44 C43 C48 C47 -1.4(6) . . . . ?
O5 C43 C48 C47 177.4(3) . . . . ?
O3 C21 O1 Ru1 171.8(4) . . . . ?
C22 C21 O1 Ru1 -12.7(5) . . . . ?
O4 C22 O2 Ru1 -166.9(4) . . . . ?
C21 C22 O2 Ru1 15.5(5) . . . . ?
C48 C43 O5 P1 17.7(5) . . . . ?
C44 C43 O5 P1 -163.5(3) . . . . ?
C43 O5 P1 C37 177.8(3) . . . . ?
C43 O5 P1 C31 -78.1(3) . . . . ?
C43 O5 P1 Ru1 55.6(3) . . . . ?
C38 C37 P1 O5 34.9(4) . . . . ?
C42 C37 P1 O5 -147.9(4) . . . . ?
C38 C37 P1 C31 -70.0(4) . . . . ?
C42 C37 P1 C31 107.2(4) . . . . ?
C38 C37 P1 Ru1 158.1(3) . . . . ?
C42 C37 P1 Ru1 -24.6(4) . . . . ?
C32 C31 P1 O5 -178.9(3) . . . . ?
C36 C31 P1 O5 -1.7(3) . . . . ?
C32 C31 P1 C37 -76.7(3) . . . . ?
C36 C31 P1 C37 100.5(3) . . . . ?
C32 C31 P1 Ru1 50.6(3) . . . . ?
C36 C31 P1 Ru1 -132.2(3) . . . . ?
C43 C44 Si1 C49 37.9(4) . . . . ?
C45 C44 Si1 C49 -142.9(3) . . . . ?
C43 C44 Si1 C50 155.8(3) . . . . ?
C45 C44 Si1 C50 -24.9(4) . . . . ?
C43 C44 Si1 C51 -87.1(4) . . . . ?
C45 C44 Si1 C51 92.2(3) . . . . ?
C54 C51 Si1 C49 -167.6(3) . . . . ?
C52 C51 Si1 C49 -47.3(3) . . . . ?
C53 C51 Si1 C49 72.1(3) . . . . ?
C54 C51 Si1 C50 73.9(3) . . . . ?
C52 C51 Si1 C50 -165.8(3) . . . . ?
C53 C51 Si1 C50 -46.4(4) . . . . ?
C54 C51 Si1 C44 -42.4(3) . . . . ?
C52 C51 Si1 C44 77.9(3) . . . . ?
C53 C51 Si1 C44 -162.6(3) . . . . ?
C101 C102 C103 C104 173.2(11) . . . . ?
C102 C103 C104 C105 145.4(16) . . . . ?
C103 C104 C105 C106 170.8(14) . . . . ?

_refine_diff_density_max         2.405
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1571531'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H43 Cl2 O P Ru Si'
_chemical_formula_weight         698.71

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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 '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           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                   17.1191(8)
_cell_length_b                   10.5238(5)
_cell_length_c                   18.4530(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.9940(10)
_cell_angle_gamma                90
_cell_volume                     3263.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.238
_cell_measurement_theta_max      28.777

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.756
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5775
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1505 (selected reflections only, before parameter refinement)
 R(int) =  0.0599 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41769
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6410
_reflns_number_gt                5400
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_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)+(0.0339P)²+8.3767P] 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         6410
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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
Ru1 Ru 0.61893(2) 0.54557(3) 0.40927(2) 0.01379(9) Uani 1 1 d . . . . .
Cl1 Cl 0.68129(5) 0.50892(9) 0.53567(5) 0.0206(2) Uani 1 1 d . . . . .
Cl2 Cl 0.59483(6) 0.31884(9) 0.40266(6) 0.0264(2) Uani 1 1 d . . . . .
P1 P 0.73773(5) 0.51232(8) 0.36964(5) 0.01235(19) Uani 1 1 d . . . . .
O1 O 0.78460(14) 0.6448(2) 0.35631(13) 0.0142(5) Uani 1 1 d . . . . .
Si1 Si 0.81413(6) 0.92003(10) 0.29065(6) 0.0206(2) Uani 1 1 d . . . . .
C1 C 0.5129(2) 0.5780(4) 0.3208(2) 0.0265(9) Uani 1 1 d . . . . .
C2 C 0.5747(2) 0.6593(4) 0.3103(2) 0.0233(9) Uani 1 1 d . . . . .
H2 H 0.5993 0.6485 0.2657 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6115(2) 0.7403(4) 0.3679(2) 0.0216(8) Uani 1 1 d . . . . .
H3 H 0.6619 0.7845 0.3626 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5878(2) 0.7441(4) 0.4367(2) 0.0216(8) Uani 1 1 d . . . . .
C5 C 0.5230(2) 0.6631(4) 0.4464(2) 0.0220(8) Uani 1 1 d . . . . .
H5 H 0.5121 0.6500 0.4972 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4875(2) 0.5827(4) 0.3901(2) 0.0249(9) Uani 1 1 d . . . . .
H6 H 0.4517 0.5139 0.4021 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4714(3) 0.4916(5) 0.2608(3) 0.0411(12) Uani 1 1 d . . . . .
H7A H 0.4990 0.4942 0.2189 0.062 Uiso 1 1 calc R U . . .
H7B H 0.4162 0.5198 0.2447 0.062 Uiso 1 1 calc R U . . .
H7C H 0.4719 0.4045 0.2797 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6279(3) 0.8377(4) 0.4945(2) 0.0311(10) Uani 1 1 d . . . . .
H8 H 0.6868 0.8257 0.5010 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6046(3) 0.8217(5) 0.5680(3) 0.0410(12) Uani 1 1 d . . . . .
H9A H 0.5472 0.8355 0.5630 0.062 Uiso 1 1 calc R U . . .
H9B H 0.6334 0.8835 0.6029 0.062 Uiso 1 1 calc R U . . .
H9C H 0.6179 0.7354 0.5863 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6074(4) 0.9725(5) 0.4638(3) 0.0628(17) Uani 1 1 d . . . . .
H10A H 0.5499 0.9866 0.4580 0.094 Uiso 1 1 calc R U . . .
H10B H 0.6234 0.9810 0.4158 0.094 Uiso 1 1 calc R U . . .
H10C H 0.6358 1.0354 0.4982 0.094 Uiso 1 1 calc R U . . .
C11 C 0.8124(2) 0.7334(3) 0.41172(19) 0.0143(7) Uani 1 1 d . . . . .
C12 C 0.8288(2) 0.8558(3) 0.3879(2) 0.0177(8) Uani 1 1 d . . . . .
C13 C 0.8591(2) 0.9410(4) 0.4443(2) 0.0267(9) Uani 1 1 d . . . . .
H13 H 0.8706 1.0252 0.4311 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8733(3) 0.9092(4) 0.5182(2) 0.0289(10) Uani 1 1 d . . . . .
H14 H 0.8958 0.9696 0.5544 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8546(2) 0.7899(4) 0.5386(2) 0.0255(9) Uani 1 1 d . . . . .
H15 H 0.8627 0.7680 0.5894 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8239(2) 0.7003(4) 0.4854(2) 0.0204(8) Uani 1 1 d . . . . .
H16 H 0.8110 0.6172 0.4996 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7406(3) 0.8296(4) 0.2234(2) 0.0316(10) Uani 1 1 d . . . . .
H17A H 0.6891 0.8297 0.2393 0.047 Uiso 1 1 calc R U . . .
H17B H 0.7590 0.7419 0.2207 0.047 Uiso 1 1 calc R U . . .
H17C H 0.7347 0.8693 0.1746 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7778(3) 1.0872(4) 0.2945(3) 0.0382(11) Uani 1 1 d . . . . .
H18A H 0.7629 1.1209 0.2442 0.057 Uiso 1 1 calc R U . . .
H18B H 0.8202 1.1398 0.3228 0.057 Uiso 1 1 calc R U . . .
H18C H 0.7314 1.0885 0.3183 0.057 Uiso 1 1 calc R U . . .
C19 C 0.9141(2) 0.9209(4) 0.2609(2) 0.0266(9) Uani 1 1 d . . . . .
C20 C 0.9422(3) 0.7845(4) 0.2533(3) 0.0381(11) Uani 1 1 d . . . . .
H20A H 0.9927 0.7856 0.2358 0.057 Uiso 1 1 calc R U . . .
H20B H 0.9022 0.7385 0.2179 0.057 Uiso 1 1 calc R U . . .
H20C H 0.9497 0.7422 0.3014 0.057 Uiso 1 1 calc R U . . .
C21 C 0.9046(3) 0.9909(4) 0.1855(2) 0.0362(11) Uani 1 1 d . . . . .
H21A H 0.9558 0.9916 0.1691 0.054 Uiso 1 1 calc R U . . .
H21B H 0.8871 1.0784 0.1910 0.054 Uiso 1 1 calc R U . . .
H21C H 0.8650 0.9467 0.1488 0.054 Uiso 1 1 calc R U . . .
C22 C 0.9772(3) 0.9900(5) 0.3170(3) 0.0370(11) Uani 1 1 d . . . . .
H22A H 0.9858 0.9441 0.3641 0.056 Uiso 1 1 calc R U . . .
H22B H 0.9591 1.0765 0.3243 0.056 Uiso 1 1 calc R U . . .
H22C H 1.0272 0.9935 0.2985 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7295(2) 0.4503(3) 0.27617(19) 0.0164(7) Uani 1 1 d . . . . .
C24 C 0.6640(2) 0.3810(4) 0.2440(2) 0.0265(9) Uani 1 1 d . . . . .
H24 H 0.6214 0.3691 0.2696 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6595(3) 0.3280(4) 0.1739(2) 0.0342(10) Uani 1 1 d . . . . .
H25 H 0.6135 0.2812 0.1520 0.041 Uiso 1 1 calc R U . . .
C26 C 0.7201(3) 0.3428(4) 0.1367(2) 0.0366(11) Uani 1 1 d . . . . .
H26 H 0.7176 0.3048 0.0897 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7850(3) 0.4136(6) 0.1684(3) 0.0591(18) Uani 1 1 d . . . . .
H27 H 0.8272 0.4258 0.1423 0.071 Uiso 1 1 calc R U . . .
C28 C 0.7900(3) 0.4677(5) 0.2377(2) 0.0445(13) Uani 1 1 d . . . . .
H28 H 0.8353 0.5167 0.2586 0.053 Uiso 1 1 calc R U . . .
C29 C 0.8183(2) 0.4160(3) 0.4220(2) 0.0167(8) Uani 1 1 d . . . . .
C30 C 0.8029(2) 0.3219(4) 0.4689(2) 0.0266(9) Uani 1 1 d . . . . .
H30 H 0.7498 0.3033 0.4735 0.032 Uiso 1 1 calc R U . . .
C31 C 0.8665(3) 0.2539(4) 0.5096(2) 0.0332(11) Uani 1 1 d . . . . .
H31 H 0.8564 0.1912 0.5436 0.040 Uiso 1 1 calc R U . . .
C32 C 0.9426(3) 0.2757(4) 0.5013(2) 0.0344(11) Uani 1 1 d . . . . .
H32 H 0.9852 0.2273 0.5284 0.041 Uiso 1 1 calc R U . . .
C33 C 0.9572(3) 0.3681(5) 0.4534(3) 0.0472(14) Uani 1 1 d . . . . .
H33 H 1.0101 0.3834 0.4469 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8955(2) 0.4391(5) 0.4146(3) 0.0375(11) Uani 1 1 d . . . . .
H34 H 0.9064 0.5045 0.3825 0.045 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C3 2.182(4) . ?
Ru1 C2 2.194(4) . ?
Ru1 C1 2.224(4) . ?
Ru1 C4 2.238(4) . ?
Ru1 C6 2.245(4) . ?
Ru1 C5 2.264(4) . ?
Ru1 P1 2.3154(9) . ?
Ru1 Cl1 2.4040(9) . ?
Ru1 Cl2 2.4206(10) . ?
P1 O1 1.650(2) . ?
P1 C23 1.824(4) . ?
P1 C29 1.831(4) . ?
O1 C11 1.399(4) . ?
Si1 C17 1.853(4) . ?
Si1 C18 1.872(4) . ?
Si1 C12 1.889(4) . ?
Si1 C19 1.894(4) . ?
C1 C2 1.403(6) . ?
C1 C6 1.428(6) . ?
C1 C7 1.503(6) . ?
C2 C3 1.413(6) . ?
C2 H2 1.0000 . ?
C3 C4 1.407(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.437(5) . ?
C4 C8 1.516(6) . ?
C5 C6 1.386(6) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.495(6) . ?
C8 C10 1.542(7) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.381(5) . ?
C11 C12 1.406(5) . ?
C12 C13 1.396(5) . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.529(6) . ?
C19 C22 1.530(6) . ?
C19 C21 1.556(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.374(5) . ?
C23 C28 1.375(5) . ?
C24 C25 1.398(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.357(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.373(5) . ?
C29 C34 1.376(5) . ?
C30 C31 1.396(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.360(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.368(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Ru1 C2 37.67(15) . . ?
C3 Ru1 C1 67.30(15) . . ?
C2 Ru1 C1 37.03(15) . . ?
C3 Ru1 C4 37.08(14) . . ?
C2 Ru1 C4 67.66(15) . . ?
C1 Ru1 C4 80.00(15) . . ?
C3 Ru1 C6 77.97(14) . . ?
C2 Ru1 C6 66.28(14) . . ?
C1 Ru1 C6 37.28(15) . . ?
C4 Ru1 C6 66.29(14) . . ?
C3 Ru1 C5 66.16(14) . . ?
C2 Ru1 C5 78.40(14) . . ?
C1 Ru1 C5 66.44(14) . . ?
C4 Ru1 C5 37.22(14) . . ?
C6 Ru1 C5 35.80(14) . . ?
C3 Ru1 P1 91.57(10) . . ?
C2 Ru1 P1 90.22(10) . . ?
C1 Ru1 P1 115.76(11) . . ?
C4 Ru1 P1 118.31(10) . . ?
C6 Ru1 P1 153.04(11) . . ?
C5 Ru1 P1 155.48(11) . . ?
C3 Ru1 Cl1 118.41(11) . . ?
C2 Ru1 Cl1 156.07(11) . . ?
C1 Ru1 Cl1 152.38(11) . . ?
C4 Ru1 Cl1 90.63(10) . . ?
C6 Ru1 Cl1 115.27(11) . . ?
C5 Ru1 Cl1 90.44(10) . . ?
P1 Ru1 Cl1 91.60(3) . . ?
C3 Ru1 Cl2 155.51(11) . . ?
C2 Ru1 Cl2 117.87(11) . . ?
C1 Ru1 Cl2 90.40(11) . . ?
C4 Ru1 Cl2 152.36(10) . . ?
C6 Ru1 Cl2 90.44(11) . . ?
C5 Ru1 Cl2 115.29(10) . . ?
P1 Ru1 Cl2 89.23(3) . . ?
Cl1 Ru1 Cl2 86.02(4) . . ?
O1 P1 C23 96.50(14) . . ?
O1 P1 C29 101.96(15) . . ?
C23 P1 C29 102.41(16) . . ?
O1 P1 Ru1 113.63(9) . . ?
C23 P1 Ru1 116.02(12) . . ?
C29 P1 Ru1 122.39(12) . . ?
C11 O1 P1 124.2(2) . . ?
C17 Si1 C18 108.7(2) . . ?
C17 Si1 C12 113.72(18) . . ?
C18 Si1 C12 106.61(19) . . ?
C17 Si1 C19 110.1(2) . . ?
C18 Si1 C19 109.3(2) . . ?
C12 Si1 C19 108.28(18) . . ?
C2 C1 C6 118.0(4) . . ?
C2 C1 C7 122.0(4) . . ?
C6 C1 C7 119.9(4) . . ?
C2 C1 Ru1 70.3(2) . . ?
C6 C1 Ru1 72.2(2) . . ?
C7 C1 Ru1 130.8(3) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 Ru1 72.6(2) . . ?
C3 C2 Ru1 70.7(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
Ru1 C2 H2 119.4 . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 Ru1 73.6(2) . . ?
C2 C3 Ru1 71.6(2) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
Ru1 C3 H3 118.5 . . ?
C3 C4 C5 117.3(4) . . ?
C3 C4 C8 118.9(4) . . ?
C5 C4 C8 123.7(4) . . ?
C3 C4 Ru1 69.3(2) . . ?
C5 C4 Ru1 72.4(2) . . ?
C8 C4 Ru1 132.1(3) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 Ru1 71.3(2) . . ?
C4 C5 Ru1 70.4(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
Ru1 C5 H5 119.0 . . ?
C5 C6 C1 121.8(4) . . ?
C5 C6 Ru1 72.9(2) . . ?
C1 C6 Ru1 70.6(2) . . ?
C5 C6 H6 118.4 . . ?
C1 C6 H6 118.4 . . ?
Ru1 C6 H6 118.4 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 113.7(4) . . ?
C9 C8 C10 110.8(4) . . ?
C4 C8 C10 107.4(4) . . ?
C9 C8 H8 108.3 . . ?
C4 C8 H8 108.3 . . ?
C10 C8 H8 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 O1 121.1(3) . . ?
C16 C11 C12 122.6(3) . . ?
O1 C11 C12 116.3(3) . . ?
C13 C12 C11 115.1(3) . . ?
C13 C12 Si1 116.1(3) . . ?
C11 C12 Si1 128.8(3) . . ?
C14 C13 C12 123.4(4) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.2(4) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C22 108.3(4) . . ?
C20 C19 C21 110.1(4) . . ?
C22 C19 C21 108.7(4) . . ?
C20 C19 Si1 109.9(3) . . ?
C22 C19 Si1 111.5(3) . . ?
C21 C19 Si1 108.4(3) . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.7(3) . . ?
C24 C23 P1 120.5(3) . . ?
C28 C23 P1 120.7(3) . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 118.8(4) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C28 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 120.1(4) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C34 119.5(4) . . ?
C30 C29 P1 121.1(3) . . ?
C34 C29 P1 119.5(3) . . ?
C29 C30 C31 119.1(4) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.6(4) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?

_refine_diff_density_max         0.841
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1571530'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H29 Cl2 O P Ru'
_chemical_formula_weight         584.45

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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.3504(8)
_cell_length_b                   16.8861(9)
_cell_length_c                   42.303(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10250.9(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      2.357
_cell_measurement_theta_max      22.6675

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             4768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.902
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1337 (selected reflections only, before parameter refinement)
 R(int) =  0.0808 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119882
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_av_R_equivalents  0.2221
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.715
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9074
_reflns_number_gt                6548
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_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)+(0.0428P)²+121.0074P] 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         9074
_refine_ls_number_parameters     601
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.1788
_refine_ls_wR_factor_gt          0.1640
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.170
_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
Ru1 Ru 0.08170(5) 0.54686(4) 0.35556(2) 0.01436(19) Uani 1 1 d . . . . .
Cl1 Cl 0.00966(17) 0.49501(13) 0.30856(6) 0.0253(6) Uani 1 1 d . . . . .
Cl2 Cl -0.06849(15) 0.59861(14) 0.37115(6) 0.0260(6) Uani 1 1 d . . . . .
P1 P 0.10634(16) 0.66955(13) 0.33258(6) 0.0157(5) Uani 1 1 d . . . . .
O1 O 0.2079(4) 0.6805(3) 0.31600(14) 0.0175(14) Uani 1 1 d . . . . .
C1 C 0.1969(6) 0.4614(5) 0.3510(2) 0.018(2) Uani 1 1 d . U . . .
C2 C 0.1234(6) 0.4228(6) 0.3670(2) 0.021(2) Uani 1 1 d . U . . .
H2 H 0.0906 0.3787 0.3559 0.025 Uiso 1 1 calc R U . . .
C3 C 0.0834(6) 0.4532(5) 0.3940(2) 0.019(2) Uani 1 1 d . U . . .
H3 H 0.0228 0.4307 0.4014 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1138(6) 0.5281(5) 0.4067(2) 0.017(2) Uani 1 1 d . U . . .
C5 C 0.1901(6) 0.5654(5) 0.3917(2) 0.015(2) Uani 1 1 d . U . . .
H5 H 0.2073 0.6206 0.3979 0.018 Uiso 1 1 calc R U . . .
C6 C 0.2312(6) 0.5311(5) 0.3640(2) 0.016(2) Uani 1 1 d . U . . .
H6 H 0.2764 0.5634 0.3515 0.020 Uiso 1 1 calc R U . . .
C7 C 0.2391(8) 0.4248(6) 0.3223(2) 0.028(2) Uani 1 1 d . . . . .
H7A H 0.2800 0.4633 0.3119 0.042 Uiso 1 1 calc R U . . .
H7B H 0.1895 0.4090 0.3076 0.042 Uiso 1 1 calc R U . . .
H7C H 0.2754 0.3781 0.3284 0.042 Uiso 1 1 calc R U . . .
C8 C 0.0646(6) 0.5632(5) 0.4355(2) 0.021(2) Uani 1 1 d . . . . .
H8 H -0.0040 0.5555 0.4326 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0948(7) 0.5133(6) 0.4642(2) 0.028(2) Uani 1 1 d . . . . .
H9A H 0.1623 0.5182 0.4672 0.041 Uiso 1 1 calc R U . . .
H9B H 0.0787 0.4577 0.4606 0.041 Uiso 1 1 calc R U . . .
H9C H 0.0626 0.5324 0.4832 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0816(7) 0.6496(6) 0.4398(2) 0.028(2) Uani 1 1 d . . . . .
H10A H 0.1480 0.6586 0.4440 0.042 Uiso 1 1 calc R U . . .
H10B H 0.0449 0.6690 0.4578 0.042 Uiso 1 1 calc R U . . .
H10C H 0.0632 0.6780 0.4206 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2478(7) 0.6287(5) 0.2940(2) 0.017(2) Uani 1 1 d . U . . .
C12 C 0.1954(7) 0.5903(6) 0.2712(2) 0.023(2) Uani 1 1 d . . . . .
H12 H 0.1297 0.5971 0.2703 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2411(8) 0.5415(6) 0.2497(2) 0.034(3) Uani 1 1 d . . . . .
H13 H 0.2065 0.5139 0.2341 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3370(9) 0.5331(6) 0.2512(3) 0.040(3) Uani 1 1 d . . . . .
H14 H 0.3678 0.5000 0.2363 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3879(7) 0.5719(6) 0.2737(2) 0.030(3) Uani 1 1 d . . . . .
H15 H 0.4536 0.5656 0.2745 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3428(7) 0.6205(6) 0.2954(2) 0.023(2) Uani 1 1 d . . . . .
H16 H 0.3776 0.6478 0.3112 0.028 Uiso 1 1 calc R U . . .
C17 C 0.0285(6) 0.7149(5) 0.3041(2) 0.020(2) Uani 1 1 d . U . . .
C18 C 0.0590(7) 0.7828(5) 0.2886(2) 0.026(2) Uani 1 1 d . . . . .
H18 H 0.1191 0.8035 0.2931 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0023(7) 0.8209(6) 0.2664(2) 0.029(2) Uani 1 1 d . U . . .
H19 H 0.0242 0.8667 0.2557 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0838(8) 0.7922(6) 0.2604(2) 0.034(3) Uani 1 1 d . U . . .
H20 H -0.1229 0.8189 0.2457 0.041 Uiso 1 1 calc R U . . .
C21 C -0.1162(8) 0.7244(6) 0.2752(3) 0.034(3) Uani 1 1 d . . . . .
H21 H -0.1760 0.7037 0.2703 0.041 Uiso 1 1 calc R U . . .
C22 C -0.0597(7) 0.6867(6) 0.2976(3) 0.028(3) Uani 1 1 d . . . . .
H22 H -0.0822 0.6413 0.3084 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1220(6) 0.7478(5) 0.3623(2) 0.018(2) Uani 1 1 d . U . . .
C24 C 0.2093(6) 0.7570(5) 0.3754(2) 0.018(2) Uani 1 1 d . U . . .
H24 H 0.2603 0.7261 0.3680 0.021 Uiso 1 1 calc R U . . .
C25 C 0.2217(7) 0.8114(6) 0.3991(2) 0.030(2) Uani 1 1 d . U . . .
H25 H 0.2812 0.8176 0.4087 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1476(9) 0.8572(6) 0.4092(3) 0.037(3) Uani 1 1 d . U . . .
H26 H 0.1567 0.8956 0.4253 0.044 Uiso 1 1 calc R U . . .
C27 C 0.0597(9) 0.8475(6) 0.3958(3) 0.037(3) Uani 1 1 d . U . . .
H27 H 0.0086 0.8786 0.4029 0.044 Uiso 1 1 calc R U . . .
C28 C 0.0479(7) 0.7930(5) 0.3724(2) 0.024(2) Uani 1 1 d . U . . .
H28 H -0.0117 0.7861 0.3630 0.029 Uiso 1 1 calc R U . . .
Ru2 Ru 0.40036(5) 0.23961(4) 0.60500(2) 0.0198(2) Uani 1 1 d . . . . .
Cl3 Cl 0.48161(16) 0.19517(14) 0.55841(6) 0.0241(6) Uani 1 1 d . . . . .
Cl4 Cl 0.54802(16) 0.27527(14) 0.62813(6) 0.0252(6) Uani 1 1 d . . . . .
P2 P 0.40615(17) 0.36942(15) 0.58869(7) 0.0256(6) Uani 1 1 d . . . . .
O2 O 0.3140(5) 0.4018(4) 0.57088(17) 0.0314(18) Uani 1 1 d . . . . .
C31 C 0.2746(7) 0.1702(6) 0.5907(3) 0.031(3) Uani 1 1 d . U . . .
C32 C 0.3373(7) 0.1177(6) 0.6075(3) 0.031(3) Uani 1 1 d . U . . .
H32 H 0.3680 0.0739 0.5955 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3704(7) 0.1357(6) 0.6369(2) 0.024(2) Uani 1 1 d . U . . .
H33 H 0.4244 0.1045 0.6451 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3475(7) 0.2085(6) 0.6522(2) 0.026(2) Uani 1 1 d . U . . .
C35 C 0.2812(6) 0.2594(7) 0.6372(2) 0.031(3) Uani 1 1 d . U . . .
H35 H 0.2701 0.3135 0.6460 0.037 Uiso 1 1 calc R U . . .
C36 C 0.2478(7) 0.2408(6) 0.6068(3) 0.032(2) Uani 1 1 d . U . . .
H36 H 0.2137 0.2826 0.5947 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2412(8) 0.1497(8) 0.5584(3) 0.052(4) Uani 1 1 d . . . . .
H37A H 0.1733 0.1434 0.5587 0.078 Uiso 1 1 calc R U . . .
H37B H 0.2703 0.1001 0.5515 0.078 Uiso 1 1 calc R U . . .
H37C H 0.2581 0.1922 0.5437 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3825(9) 0.2214(7) 0.6839(3) 0.045(3) Uani 1 1 d . . . . .
H38 H 0.4483 0.2019 0.6843 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3271(10) 0.1701(8) 0.7076(3) 0.057(4) Uani 1 1 d . . . . .
H39A H 0.2605 0.1818 0.7057 0.086 Uiso 1 1 calc R U . . .
H39B H 0.3478 0.1819 0.7292 0.086 Uiso 1 1 calc R U . . .
H39C H 0.3379 0.1139 0.7031 0.086 Uiso 1 1 calc R U . . .
C40 C 0.3849(9) 0.3049(8) 0.6932(3) 0.053(4) Uani 1 1 d . . . . .
H40A H 0.4170 0.3357 0.6769 0.080 Uiso 1 1 calc R U . . .
H40B H 0.4184 0.3102 0.7133 0.080 Uiso 1 1 calc R U . . .
H40C H 0.3211 0.3246 0.6957 0.080 Uiso 1 1 calc R U . . .
C41 C 0.2823(7) 0.3664(5) 0.5429(2) 0.021(2) Uani 1 1 d . U . . .
C42 C 0.3364(7) 0.3301(5) 0.5204(2) 0.023(2) Uani 1 1 d . . . . .
H42 H 0.4014 0.3234 0.5236 0.028 Uiso 1 1 calc R U . . .
C43 C 0.2942(7) 0.3033(5) 0.4929(2) 0.023(2) Uani 1 1 d . . . . .
H43 H 0.3304 0.2774 0.4771 0.028 Uiso 1 1 calc R U . . .
C44 C 0.2002(8) 0.3141(6) 0.4883(3) 0.033(3) Uani 1 1 d . . . . .
H44 H 0.1718 0.2970 0.4692 0.040 Uiso 1 1 calc R U . . .
C45 C 0.1480(7) 0.3491(7) 0.5111(3) 0.038(3) Uani 1 1 d . . . . .
H45 H 0.0828 0.3550 0.5081 0.046 Uiso 1 1 calc R U . . .
C46 C 0.1881(7) 0.3756(6) 0.5382(2) 0.031(3) Uani 1 1 d . . . . .
H46 H 0.1510 0.4006 0.5539 0.037 Uiso 1 1 calc R U . . .
C47 C 0.5003(6) 0.4105(6) 0.5646(2) 0.023(2) Uani 1 1 d . U . . .
C48 C 0.4845(7) 0.4845(5) 0.5513(2) 0.022(2) Uani 1 1 d . . . . .
H48 H 0.4271 0.5108 0.5552 0.027 Uiso 1 1 calc R U . . .
C49 C 0.5508(6) 0.5207(5) 0.5325(2) 0.017(2) Uani 1 1 d . U . . .
H49 H 0.5408 0.5724 0.5243 0.021 Uiso 1 1 calc R U . . .
C50 C 0.6313(7) 0.4805(6) 0.5259(2) 0.024(2) Uani 1 1 d . . . . .
H50 H 0.6765 0.5042 0.5125 0.028 Uiso 1 1 calc R U . . .
C51 C 0.6482(6) 0.4066(6) 0.5382(2) 0.022(2) Uani 1 1 d . U . . .
H51 H 0.7040 0.3791 0.5332 0.027 Uiso 1 1 calc R U . . .
C52 C 0.5830(6) 0.3728(6) 0.5580(3) 0.030(3) Uani 1 1 d . . . . .
H52 H 0.5953 0.3226 0.5672 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3978(7) 0.4415(6) 0.6220(2) 0.025(2) Uani 1 1 d . . . . .
C54 C 0.3144(7) 0.4640(7) 0.6344(2) 0.032(3) Uani 1 1 d . . . . .
H54 H 0.2585 0.4460 0.6248 0.039 Uiso 1 1 calc R U . . .
C55 C 0.3091(8) 0.5117(6) 0.6603(3) 0.035(3) Uani 1 1 d . U . . .
H55 H 0.2502 0.5254 0.6690 0.042 Uiso 1 1 calc R U . . .
C56 C 0.3912(8) 0.5402(6) 0.6738(2) 0.034(3) Uani 1 1 d . . . . .
H56 H 0.3885 0.5743 0.6917 0.041 Uiso 1 1 calc R U . . .
C57 C 0.4761(7) 0.5187(5) 0.6612(2) 0.025(2) Uani 1 1 d . U . . .
H57 H 0.5325 0.5370 0.6704 0.030 Uiso 1 1 calc R U . . .
C58 C 0.4779(7) 0.4703(6) 0.6350(2) 0.024(2) Uani 1 1 d . . . . .
H58 H 0.5361 0.4567 0.6258 0.029 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C6 2.192(8) . ?
Ru1 C1 2.202(9) . ?
Ru1 C5 2.204(9) . ?
Ru1 C2 2.231(9) . ?
Ru1 C4 2.234(9) . ?
Ru1 C3 2.269(8) . ?
Ru1 P1 2.316(2) . ?
Ru1 Cl1 2.406(3) . ?
Ru1 Cl2 2.417(2) . ?
P1 O1 1.627(6) . ?
P1 C17 1.812(9) . ?
P1 C23 1.837(9) . ?
O1 C11 1.399(10) . ?
C1 C6 1.390(13) . ?
C1 C2 1.412(13) . ?
C1 C7 1.492(13) . ?
C2 C3 1.379(13) . ?
C2 H2 1.0000 . ?
C3 C4 1.441(12) . ?
C3 H3 1.0000 . ?
C4 C5 1.413(12) . ?
C4 C8 1.529(13) . ?
C5 C6 1.433(12) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.490(13) . ?
C8 C9 1.540(13) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.371(13) . ?
C11 C12 1.385(13) . ?
C12 C13 1.392(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.380(13) . ?
C17 C18 1.392(13) . ?
C18 C19 1.399(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.353(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(13) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.378(13) . ?
C23 C24 1.378(13) . ?
C24 C25 1.374(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.362(14) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
Ru2 C36 2.191(9) . ?
Ru2 C34 2.202(9) . ?
Ru2 C35 2.212(9) . ?
Ru2 C31 2.235(10) . ?
Ru2 C32 2.250(10) . ?
Ru2 C33 2.254(9) . ?
Ru2 P2 2.300(3) . ?
Ru2 Cl3 2.410(2) . ?
Ru2 Cl4 2.410(3) . ?
P2 O2 1.618(7) . ?
P2 C47 1.831(10) . ?
P2 C53 1.865(10) . ?
O2 C41 1.403(11) . ?
C31 C36 1.425(15) . ?
C31 C32 1.449(14) . ?
C31 C37 1.491(15) . ?
C32 C33 1.361(14) . ?
C32 H32 1.0000 . ?
C33 C34 1.429(14) . ?
C33 H33 1.0000 . ?
C34 C35 1.431(14) . ?
C34 C38 1.448(15) . ?
C35 C36 1.408(15) . ?
C35 H35 1.0000 . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.464(16) . ?
C38 C39 1.546(16) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.373(13) . ?
C41 C46 1.375(14) . ?
C42 C43 1.388(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.357(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.358(15) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.374(13) . ?
C47 C48 1.388(13) . ?
C48 C49 1.384(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.374(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(13) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.362(14) . ?
C53 C58 1.365(14) . ?
C54 C55 1.359(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(15) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.377(13) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?

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
C6 Ru1 C1 36.9(3) . . ?
C6 Ru1 C5 38.1(3) . . ?
C1 Ru1 C5 67.9(3) . . ?
C6 Ru1 C2 65.7(3) . . ?
C1 Ru1 C2 37.1(3) . . ?
C5 Ru1 C2 78.1(3) . . ?
C6 Ru1 C4 67.8(3) . . ?
C1 Ru1 C4 80.6(3) . . ?
C5 Ru1 C4 37.1(3) . . ?
C2 Ru1 C4 66.5(3) . . ?
C6 Ru1 C3 77.7(3) . . ?
C1 Ru1 C3 66.3(3) . . ?
C5 Ru1 C3 66.0(3) . . ?
C2 Ru1 C3 35.7(3) . . ?
C4 Ru1 C3 37.3(3) . . ?
C6 Ru1 P1 91.6(2) . . ?
C1 Ru1 P1 115.8(2) . . ?
C5 Ru1 P1 93.3(2) . . ?
C2 Ru1 P1 152.8(2) . . ?
C4 Ru1 P1 120.1(2) . . ?
C3 Ru1 P1 157.3(2) . . ?
C6 Ru1 Cl1 120.8(2) . . ?
C1 Ru1 Cl1 90.7(2) . . ?
C5 Ru1 Cl1 158.2(2) . . ?
C2 Ru1 Cl1 87.3(3) . . ?
C4 Ru1 Cl1 146.8(2) . . ?
C3 Ru1 Cl1 110.1(2) . . ?
P1 Ru1 Cl1 92.54(8) . . ?
C6 Ru1 Cl2 150.7(2) . . ?
C1 Ru1 Cl2 158.4(2) . . ?
C5 Ru1 Cl2 112.9(2) . . ?
C2 Ru1 Cl2 121.3(2) . . ?
C4 Ru1 Cl2 88.3(2) . . ?
C3 Ru1 Cl2 93.8(2) . . ?
P1 Ru1 Cl2 85.83(8) . . ?
Cl1 Ru1 Cl2 88.51(9) . . ?
O1 P1 C17 102.6(4) . . ?
O1 P1 C23 95.9(4) . . ?
C17 P1 C23 103.1(4) . . ?
O1 P1 Ru1 114.8(2) . . ?
C17 P1 Ru1 124.2(3) . . ?
C23 P1 Ru1 112.0(3) . . ?
C11 O1 P1 125.7(6) . . ?
C6 C1 C2 117.8(9) . . ?
C6 C1 C7 122.0(8) . . ?
C2 C1 C7 120.1(9) . . ?
C6 C1 Ru1 71.2(5) . . ?
C2 C1 Ru1 72.6(5) . . ?
C7 C1 Ru1 130.3(6) . . ?
C3 C2 C1 122.4(9) . . ?
C3 C2 Ru1 73.7(5) . . ?
C1 C2 Ru1 70.3(5) . . ?
C3 C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
Ru1 C2 H2 118.1 . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 Ru1 70.7(5) . . ?
C4 C3 Ru1 70.0(5) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
Ru1 C3 H3 118.7 . . ?
C5 C4 C3 117.3(8) . . ?
C5 C4 C8 122.9(8) . . ?
C3 C4 C8 119.8(8) . . ?
C5 C4 Ru1 70.3(5) . . ?
C3 C4 Ru1 72.7(5) . . ?
C8 C4 Ru1 128.5(6) . . ?
C4 C5 C6 120.4(8) . . ?
C4 C5 Ru1 72.6(5) . . ?
C6 C5 Ru1 70.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
Ru1 C5 H5 119.3 . . ?
C1 C6 C5 121.3(8) . . ?
C1 C6 Ru1 72.0(5) . . ?
C5 C6 Ru1 71.4(5) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
Ru1 C6 H6 118.8 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C4 113.6(8) . . ?
C10 C8 C9 113.1(8) . . ?
C4 C8 C9 106.7(7) . . ?
C10 C8 H8 107.7 . . ?
C4 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 121.6(9) . . ?
C16 C11 O1 116.2(8) . . ?
C12 C11 O1 122.2(8) . . ?
C11 C12 C13 118.5(10) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 120.0(11) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.8(10) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.6(10) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 119.5(9) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C22 C17 C18 118.6(9) . . ?
C22 C17 P1 123.5(8) . . ?
C18 C17 P1 117.9(7) . . ?
C17 C18 C19 120.8(10) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.6(10) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.1(10) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 119.2(10) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C21 120.7(10) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C28 C23 C24 120.9(9) . . ?
C28 C23 P1 121.1(7) . . ?
C24 C23 P1 117.9(7) . . ?
C25 C24 C23 119.2(9) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.0(10) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.4(10) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 119.2(10) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C23 120.3(10) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C36 Ru2 C34 68.0(4) . . ?
C36 Ru2 C35 37.3(4) . . ?
C34 Ru2 C35 37.8(4) . . ?
C36 Ru2 C31 37.5(4) . . ?
C34 Ru2 C31 80.9(4) . . ?
C35 Ru2 C31 67.7(4) . . ?
C36 Ru2 C32 66.7(4) . . ?
C34 Ru2 C32 66.4(4) . . ?
C35 Ru2 C32 78.3(4) . . ?
C31 Ru2 C32 37.7(4) . . ?
C36 Ru2 C33 78.2(4) . . ?
C34 Ru2 C33 37.4(4) . . ?
C35 Ru2 C33 66.5(4) . . ?
C31 Ru2 C33 66.4(4) . . ?
C32 Ru2 C33 35.2(4) . . ?
C36 Ru2 P2 92.2(3) . . ?
C34 Ru2 P2 120.8(3) . . ?
C35 Ru2 P2 94.0(3) . . ?
C31 Ru2 P2 116.6(3) . . ?
C32 Ru2 P2 154.2(3) . . ?
C33 Ru2 P2 158.2(3) . . ?
C36 Ru2 Cl3 121.0(3) . . ?
C34 Ru2 Cl3 146.6(3) . . ?
C35 Ru2 Cl3 157.6(3) . . ?
C31 Ru2 Cl3 90.4(3) . . ?
C32 Ru2 Cl3 87.1(3) . . ?
C33 Ru2 Cl3 109.8(2) . . ?
P2 Ru2 Cl3 91.95(9) . . ?
C36 Ru2 Cl4 149.6(3) . . ?
C34 Ru2 Cl4 89.7(3) . . ?
C35 Ru2 Cl4 113.1(3) . . ?
C31 Ru2 Cl4 161.9(3) . . ?
C32 Ru2 Cl4 124.2(3) . . ?
C33 Ru2 Cl4 96.9(3) . . ?
P2 Ru2 Cl4 81.48(9) . . ?
Cl3 Ru2 Cl4 89.10(9) . . ?
O2 P2 C47 102.5(4) . . ?
O2 P2 C53 94.5(4) . . ?
C47 P2 C53 102.8(5) . . ?
O2 P2 Ru2 115.6(3) . . ?
C47 P2 Ru2 123.7(3) . . ?
C53 P2 Ru2 113.1(3) . . ?
C41 O2 P2 120.9(6) . . ?
C36 C31 C32 116.4(10) . . ?
C36 C31 C37 123.0(10) . . ?
C32 C31 C37 120.6(11) . . ?
C36 C31 Ru2 69.6(6) . . ?
C32 C31 Ru2 71.7(6) . . ?
C37 C31 Ru2 129.0(7) . . ?
C33 C32 C31 121.8(10) . . ?
C33 C32 Ru2 72.6(6) . . ?
C31 C32 Ru2 70.6(5) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
Ru2 C32 H32 118.4 . . ?
C32 C33 C34 121.7(9) . . ?
C32 C33 Ru2 72.3(6) . . ?
C34 C33 Ru2 69.3(5) . . ?
C32 C33 H33 118.1 . . ?
C34 C33 H33 118.1 . . ?
Ru2 C33 H33 118.1 . . ?
C33 C34 C35 117.8(10) . . ?
C33 C34 C38 118.2(10) . . ?
C35 C34 C38 123.4(10) . . ?
C33 C34 Ru2 73.3(5) . . ?
C35 C34 Ru2 71.5(5) . . ?
C38 C34 Ru2 133.2(7) . . ?
C36 C35 C34 119.9(10) . . ?
C36 C35 Ru2 70.5(5) . . ?
C34 C35 Ru2 70.7(5) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
Ru2 C35 H35 119.3 . . ?
C35 C36 C31 122.0(10) . . ?
C35 C36 Ru2 72.1(5) . . ?
C31 C36 Ru2 72.9(6) . . ?
C35 C36 H36 118.5 . . ?
C31 C36 H36 118.5 . . ?
Ru2 C36 H36 118.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C40 113.8(10) . . ?
C34 C38 C39 109.7(10) . . ?
C40 C38 C39 112.2(11) . . ?
C34 C38 H38 106.9 . . ?
C40 C38 H38 106.9 . . ?
C39 C38 H38 106.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 120.5(9) . . ?
C42 C41 O2 126.3(9) . . ?
C46 C41 O2 113.0(9) . . ?
C41 C42 C43 118.7(9) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C44 C43 C42 120.1(10) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.1(11) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.6(10) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.0(10) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C52 C47 C48 118.5(9) . . ?
C52 C47 P2 125.1(8) . . ?
C48 C47 P2 116.4(7) . . ?
C49 C48 C47 121.2(9) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 118.6(9) . . ?
C50 C49 H49 120.7 . . ?
C48 C49 H49 120.7 . . ?
C49 C50 C51 121.5(9) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C52 119.1(9) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C47 C52 C51 121.1(10) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C58 118.9(9) . . ?
C54 C53 P2 122.1(8) . . ?
C58 C53 P2 118.9(8) . . ?
C55 C54 C53 121.8(10) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 119.1(10) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C57 C56 C55 119.7(10) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C58 C57 C56 118.9(10) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C53 C58 C57 121.4(9) . . ?
C53 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?

_refine_diff_density_max         1.529
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.153

