# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_2a
_audit_block_doi                 10.5517/cc1272lz
_database_code_depnum_ccdc_archive 'CCDC 989910'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4CC04058A 2014
_audit_update_record             
;
2014-03-04 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
#=============================================================================== 

_audit_creation_method           
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H27 Cl2 O P Ru'
_chemical_formula_sum            'C22 H27 Cl2 O P Ru'
_chemical_formula_weight         510.38
_chemical_compound_source        synthesis

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   8.94410(10)
_cell_length_b                   14.5843(2)
_cell_length_c                   16.6608(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.0850(10)
_cell_angle_gamma                90.00
_cell_volume                     2161.05(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9331
_cell_measurement_theta_min      3.0441
_cell_measurement_theta_max      31.0526

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?


_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Goniometer Xcalibur, detector: Ruby (Gemini Mo)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2673
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16714
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         6.63
_diffrn_reflns_theta_max         89.80
_reflns_number_total             4936
_reflns_number_gt                3990
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_structure_solution    'DIRDIF-99 (Beurskens, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0451P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4936
_refine_ls_number_parameters     248
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5401(3) 0.44881(17) 0.22677(16) 0.0347(6) Uani 1 1 d . . .
H1A H 0.5804 0.4074 0.1889 0.042 Uiso 1 1 calc R . .
H1B H 0.5696 0.4328 0.2827 0.042 Uiso 1 1 calc R . .
C2 C 0.3889(3) 0.47630(16) 0.20762(15) 0.0318(5) Uani 1 1 d . . .
C3 C 0.2775(3) 0.4693(2) 0.26865(17) 0.0431(7) Uani 1 1 d . . .
H3A H 0.3244 0.4409 0.3169 0.065 Uiso 1 1 calc R . .
H3B H 0.1932 0.4330 0.2469 0.065 Uiso 1 1 calc R . .
H3C H 0.2435 0.5296 0.2812 0.065 Uiso 1 1 calc R . .
C4 C 0.3525(3) 0.51532(18) 0.13124(15) 0.0345(6) Uani 1 1 d . . .
H4 H 0.3863 0.4771 0.0883 0.041 Uiso 1 1 calc R . .
C5 C 0.2087(3) 0.5645(2) 0.10415(17) 0.0436(7) Uani 1 1 d . . .
H5A H 0.1495 0.5731 0.1491 0.052 Uiso 1 1 calc R . .
H5B H 0.1497 0.5298 0.0624 0.052 Uiso 1 1 calc R . .
C6 C 0.2540(3) 0.6568(2) 0.07141(17) 0.0483(7) Uani 1 1 d . . .
H6A H 0.2957 0.6491 0.0204 0.058 Uiso 1 1 calc R . .
H6B H 0.1677 0.6974 0.0632 0.058 Uiso 1 1 calc R . .
C7 C 0.3703(3) 0.69539(18) 0.13434(16) 0.0379(6) Uani 1 1 d . . .
H7 H 0.3255 0.7348 0.1730 0.045 Uiso 1 1 calc R . .
C8 C 0.5131(3) 0.72595(18) 0.11923(17) 0.0407(6) Uani 1 1 d . . .
C9 C 0.6202(3) 0.73992(18) 0.18668(17) 0.0406(6) Uani 1 1 d . . .
H9A H 0.5912 0.7819 0.2274 0.049 Uiso 1 1 calc R . .
H9B H 0.7233 0.7483 0.1751 0.049 Uiso 1 1 calc R . .
C10 C 0.5555(4) 0.7373(2) 0.03496(19) 0.0636(10) Uani 1 1 d . . .
H10A H 0.6578 0.7580 0.0371 0.095 Uiso 1 1 calc R . .
H10B H 0.4903 0.7816 0.0066 0.095 Uiso 1 1 calc R . .
H10C H 0.5456 0.6796 0.0072 0.095 Uiso 1 1 calc R . .
C11 C 0.7972(3) 0.50950(18) 0.36718(15) 0.0340(6) Uani 1 1 d . . .
C12 C 0.7032(4) 0.5150(2) 0.42704(17) 0.0506(8) Uani 1 1 d . . .
H12 H 0.6243 0.5569 0.4222 0.061 Uiso 1 1 calc R . .
C13 C 0.7239(4) 0.4596(3) 0.49381(19) 0.0630(9) Uani 1 1 d . . .
H13 H 0.6596 0.4645 0.5340 0.076 Uiso 1 1 calc R . .
C14 C 0.8386(5) 0.3972(2) 0.5016(2) 0.0692(11) Uani 1 1 d . . .
H14 H 0.8516 0.3595 0.5468 0.083 Uiso 1 1 calc R . .
C15 C 0.9327(5) 0.3902(2) 0.4442(3) 0.0704(11) Uani 1 1 d . . .
H15 H 1.0114 0.3483 0.4501 0.085 Uiso 1 1 calc R . .
C16 C 0.9127(3) 0.4460(2) 0.3752(2) 0.0521(8) Uani 1 1 d . . .
H16 H 0.9769 0.4404 0.3351 0.062 Uiso 1 1 calc R . .
C17 C 0.8707(3) 0.68834(17) 0.32054(14) 0.0298(5) Uani 1 1 d . . .
C18 C 0.8110(3) 0.7394(2) 0.38011(16) 0.0423(7) Uani 1 1 d . . .
H18 H 0.7207 0.7214 0.3983 0.051 Uiso 1 1 calc R . .
C19 C 0.8831(4) 0.8156(2) 0.41228(16) 0.0459(7) Uani 1 1 d . . .
H19 H 0.8423 0.8485 0.4525 0.055 Uiso 1 1 calc R . .
C20 C 1.0162(3) 0.8439(2) 0.38530(18) 0.0477(7) Uani 1 1 d . . .
H20 H 1.0650 0.8959 0.4072 0.057 Uiso 1 1 calc R . .
C21 C 1.0766(3) 0.7952(2) 0.3261(2) 0.0524(8) Uani 1 1 d . . .
H21 H 1.1665 0.8141 0.3080 0.063 Uiso 1 1 calc R . .
C22 C 1.0037(3) 0.7180(2) 0.29335(18) 0.0441(7) Uani 1 1 d . . .
H22 H 1.0443 0.6857 0.2527 0.053 Uiso 1 1 calc R . .
Cl1 Cl 0.44259(7) 0.65258(5) 0.31622(4) 0.03990(16) Uani 1 1 d . . .
Cl2 Cl 0.68229(8) 0.54422(5) 0.08541(4) 0.04600(18) Uani 1 1 d . . .
O1 O 0.9042(2) 0.54369(14) 0.22694(11) 0.0408(4) Uani 1 1 d D . .
P1 P 0.77858(7) 0.58468(4) 0.27883(4) 0.02931(15) Uani 1 1 d . . .
Ru1 Ru 0.54526(2) 0.597367(13) 0.196686(10) 0.02821(7) Uani 1 1 d . . .
H1O H 0.848(3) 0.539(2) 0.1761(14) 0.078(12) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.414(3) . ?
C1 Ru1 2.225(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.400(3) . ?
C2 C3 1.501(4) . ?
C2 Ru1 2.272(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.500(4) . ?
C4 Ru1 2.279(2) . ?
C4 H4 0.9800 . ?
C5 C6 1.523(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.506(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.400(4) . ?
C7 Ru1 2.286(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.412(4) . ?
C8 C10 1.502(4) . ?
C8 Ru1 2.277(3) . ?
C9 Ru1 2.196(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.373(4) . ?
C11 C16 1.383(4) . ?
C11 P1 1.829(3) . ?
C12 C13 1.371(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.344(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.386(4) . ?
C17 C18 1.392(4) . ?
C17 P1 1.824(2) . ?
C18 C19 1.365(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
Cl1 Ru1 2.4178(6) . ?
Cl2 Ru1 2.4540(6) . ?
O1 P1 1.6040(18) . ?
O1 H1O 0.942(18) . ?
P1 Ru1 2.3784(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Ru1 73.46(14) . . ?
C2 C1 H1A 116.2 . . ?
Ru1 C1 H1A 116.2 . . ?
C2 C1 H1B 116.2 . . ?
Ru1 C1 H1B 116.2 . . ?
H1A C1 H1B 113.2 . . ?
C4 C2 C1 116.4(2) . . ?
C4 C2 C3 122.4(2) . . ?
C1 C2 C3 121.1(2) . . ?
C4 C2 Ru1 72.36(14) . . ?
C1 C2 Ru1 69.89(14) . . ?
C3 C2 Ru1 124.45(17) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 125.2(2) . . ?
C2 C4 Ru1 71.80(14) . . ?
C5 C4 Ru1 118.27(19) . . ?
C2 C4 H4 111.9 . . ?
C5 C4 H4 111.9 . . ?
Ru1 C4 H4 111.9 . . ?
C4 C5 C6 106.2(2) . . ?
C4 C5 H5A 110.5 . . ?
C6 C5 H5A 110.5 . . ?
C4 C5 H5B 110.5 . . ?
C6 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C7 C6 C5 105.7(2) . . ?
C7 C6 H6A 110.6 . . ?
C5 C6 H6A 110.6 . . ?
C7 C6 H6B 110.6 . . ?
C5 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
C8 C7 C6 124.7(2) . . ?
C8 C7 Ru1 71.79(15) . . ?
C6 C7 Ru1 118.17(19) . . ?
C8 C7 H7 112.1 . . ?
C6 C7 H7 112.1 . . ?
Ru1 C7 H7 112.1 . . ?
C7 C8 C9 117.2(2) . . ?
C7 C8 C10 121.9(3) . . ?
C9 C8 C10 120.7(3) . . ?
C7 C8 Ru1 72.47(15) . . ?
C9 C8 Ru1 68.50(14) . . ?
C10 C8 Ru1 126.3(2) . . ?
C8 C9 Ru1 74.76(15) . . ?
C8 C9 H9A 116.0 . . ?
Ru1 C9 H9A 116.0 . . ?
C8 C9 H9B 116.0 . . ?
Ru1 C9 H9B 116.0 . . ?
H9A C9 H9B 113.0 . . ?
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 . . ?
C12 C11 C16 118.5(3) . . ?
C12 C11 P1 122.6(2) . . ?
C16 C11 P1 118.8(2) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 119.8(3) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C22 C17 C18 118.3(2) . . ?
C22 C17 P1 120.2(2) . . ?
C18 C17 P1 121.57(19) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
P1 O1 H1O 100(2) . . ?
O1 P1 C17 101.55(11) . . ?
O1 P1 C11 101.61(12) . . ?
C17 P1 C11 101.04(11) . . ?
O1 P1 Ru1 109.93(8) . . ?
C17 P1 Ru1 119.22(8) . . ?
C11 P1 Ru1 120.61(8) . . ?
C9 Ru1 C1 162.27(10) . . ?
C9 Ru1 C2 159.61(10) . . ?
C1 Ru1 C2 36.65(9) . . ?
C9 Ru1 C8 36.74(10) . . ?
C1 Ru1 C8 157.67(10) . . ?
C2 Ru1 C8 130.07(10) . . ?
C9 Ru1 C4 133.02(10) . . ?
C1 Ru1 C4 64.15(9) . . ?
C2 Ru1 C4 35.85(9) . . ?
C8 Ru1 C4 96.75(10) . . ?
C9 Ru1 C7 64.73(10) . . ?
C1 Ru1 C7 132.98(10) . . ?
C2 Ru1 C7 97.18(9) . . ?
C8 Ru1 C7 35.74(10) . . ?
C4 Ru1 C7 70.40(10) . . ?
C9 Ru1 P1 82.02(7) . . ?
C1 Ru1 P1 80.35(7) . . ?
C2 Ru1 P1 113.79(7) . . ?
C8 Ru1 P1 116.14(8) . . ?
C4 Ru1 P1 143.85(7) . . ?
C7 Ru1 P1 145.75(7) . . ?
C9 Ru1 Cl1 83.85(8) . . ?
C1 Ru1 Cl1 96.90(7) . . ?
C2 Ru1 Cl1 84.38(6) . . ?
C8 Ru1 Cl1 98.99(7) . . ?
C4 Ru1 Cl1 103.59(7) . . ?
C7 Ru1 Cl1 82.22(7) . . ?
P1 Ru1 Cl1 86.48(2) . . ?
C9 Ru1 Cl2 93.49(8) . . ?
C1 Ru1 Cl2 83.48(7) . . ?
C2 Ru1 Cl2 100.14(7) . . ?
C8 Ru1 Cl2 82.83(7) . . ?
C4 Ru1 Cl2 83.43(7) . . ?
C7 Ru1 Cl2 103.11(7) . . ?
P1 Ru1 Cl2 86.11(2) . . ?
Cl1 Ru1 Cl2 172.41(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 C1 C2 C4 57.2(2) . . . . ?
Ru1 C1 C2 C3 -118.9(2) . . . . ?
C1 C2 C4 C5 -168.1(3) . . . . ?
C3 C2 C4 C5 7.9(4) . . . . ?
Ru1 C2 C4 C5 -112.2(3) . . . . ?
C1 C2 C4 Ru1 -55.9(2) . . . . ?
C3 C2 C4 Ru1 120.1(2) . . . . ?
C2 C4 C5 C6 127.6(3) . . . . ?
Ru1 C4 C5 C6 40.7(3) . . . . ?
C4 C5 C6 C7 -48.4(3) . . . . ?
C5 C6 C7 C8 126.7(3) . . . . ?
C5 C6 C7 Ru1 40.2(3) . . . . ?
C6 C7 C8 C9 -165.6(3) . . . . ?
Ru1 C7 C8 C9 -53.5(2) . . . . ?
C6 C7 C8 C10 10.2(4) . . . . ?
Ru1 C7 C8 C10 122.3(3) . . . . ?
C6 C7 C8 Ru1 -112.1(3) . . . . ?
C7 C8 C9 Ru1 55.5(2) . . . . ?
C10 C8 C9 Ru1 -120.4(3) . . . . ?
C16 C11 C12 C13 0.7(4) . . . . ?
P1 C11 C12 C13 -177.7(2) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C12 C11 C16 C15 -1.0(4) . . . . ?
P1 C11 C16 C15 177.4(3) . . . . ?
C14 C15 C16 C11 1.1(5) . . . . ?
C22 C17 C18 C19 -1.4(4) . . . . ?
P1 C17 C18 C19 178.3(2) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C17 -0.9(5) . . . . ?
C18 C17 C22 C21 1.5(4) . . . . ?
P1 C17 C22 C21 -178.3(2) . . . . ?
C22 C17 P1 O1 9.6(2) . . . . ?
C18 C17 P1 O1 -170.1(2) . . . . ?
C22 C17 P1 C11 114.0(2) . . . . ?
C18 C17 P1 C11 -65.7(2) . . . . ?
C22 C17 P1 Ru1 -111.2(2) . . . . ?
C18 C17 P1 Ru1 69.0(2) . . . . ?
C12 C11 P1 O1 -175.5(2) . . . . ?
C16 C11 P1 O1 6.2(2) . . . . ?
C12 C11 P1 C17 80.1(2) . . . . ?
C16 C11 P1 C17 -98.2(2) . . . . ?
C12 C11 P1 Ru1 -53.8(3) . . . . ?
C16 C11 P1 Ru1 127.9(2) . . . . ?
C8 C9 Ru1 C1 152.6(3) . . . . ?
C8 C9 Ru1 C2 -59.0(3) . . . . ?
C8 C9 Ru1 C4 -11.2(2) . . . . ?
C8 C9 Ru1 C7 -29.76(15) . . . . ?
C8 C9 Ru1 P1 158.68(16) . . . . ?
C8 C9 Ru1 Cl1 -114.03(16) . . . . ?
C8 C9 Ru1 Cl2 73.10(16) . . . . ?
C2 C1 Ru1 C9 162.2(3) . . . . ?
C2 C1 Ru1 C8 -64.3(3) . . . . ?
C2 C1 Ru1 C4 -30.94(14) . . . . ?
C2 C1 Ru1 C7 -14.9(2) . . . . ?
C2 C1 Ru1 P1 156.08(15) . . . . ?
C2 C1 Ru1 Cl1 70.86(15) . . . . ?
C2 C1 Ru1 Cl2 -116.77(15) . . . . ?
C4 C2 Ru1 C9 67.7(3) . . . . ?
C1 C2 Ru1 C9 -164.5(3) . . . . ?
C3 C2 Ru1 C9 -50.0(4) . . . . ?
C4 C2 Ru1 C1 -127.8(2) . . . . ?
C3 C2 Ru1 C1 114.5(3) . . . . ?
C4 C2 Ru1 C8 25.6(2) . . . . ?
C1 C2 Ru1 C8 153.43(16) . . . . ?
C3 C2 Ru1 C8 -92.1(2) . . . . ?
C1 C2 Ru1 C4 127.8(2) . . . . ?
C3 C2 Ru1 C4 -117.7(3) . . . . ?
C4 C2 Ru1 C7 41.25(16) . . . . ?
C1 C2 Ru1 C7 169.06(16) . . . . ?
C3 C2 Ru1 C7 -76.4(2) . . . . ?
C4 C2 Ru1 P1 -153.72(13) . . . . ?
C1 C2 Ru1 P1 -25.90(16) . . . . ?
C3 C2 Ru1 P1 88.6(2) . . . . ?
C4 C2 Ru1 Cl1 122.65(14) . . . . ?
C1 C2 Ru1 Cl1 -109.54(15) . . . . ?
C3 C2 Ru1 Cl1 5.0(2) . . . . ?
C4 C2 Ru1 Cl2 -63.51(14) . . . . ?
C1 C2 Ru1 Cl2 64.30(15) . . . . ?
C3 C2 Ru1 Cl2 178.8(2) . . . . ?
C7 C8 Ru1 C9 -129.8(2) . . . . ?
C10 C8 Ru1 C9 113.1(3) . . . . ?
C7 C8 Ru1 C1 71.9(3) . . . . ?
C9 C8 Ru1 C1 -158.3(2) . . . . ?
C10 C8 Ru1 C1 -45.2(4) . . . . ?
C7 C8 Ru1 C2 27.2(2) . . . . ?
C9 C8 Ru1 C2 157.04(16) . . . . ?
C10 C8 Ru1 C2 -89.9(3) . . . . ?
C7 C8 Ru1 C4 42.01(17) . . . . ?
C9 C8 Ru1 C4 171.80(17) . . . . ?
C10 C8 Ru1 C4 -75.1(3) . . . . ?
C9 C8 Ru1 C7 129.8(2) . . . . ?
C10 C8 Ru1 C7 -117.1(3) . . . . ?
C7 C8 Ru1 P1 -153.44(14) . . . . ?
C9 C8 Ru1 P1 -23.65(18) . . . . ?
C10 C8 Ru1 P1 89.4(3) . . . . ?
C7 C8 Ru1 Cl1 -62.96(16) . . . . ?
C9 C8 Ru1 Cl1 66.83(16) . . . . ?
C10 C8 Ru1 Cl1 179.9(3) . . . . ?
C7 C8 Ru1 Cl2 124.49(16) . . . . ?
C9 C8 Ru1 Cl2 -105.72(16) . . . . ?
C10 C8 Ru1 Cl2 7.4(3) . . . . ?
C2 C4 Ru1 C9 -153.84(16) . . . . ?
C5 C4 Ru1 C9 -33.0(3) . . . . ?
C2 C4 Ru1 C1 31.60(15) . . . . ?
C5 C4 Ru1 C1 152.4(2) . . . . ?
C5 C4 Ru1 C2 120.8(3) . . . . ?
C2 C4 Ru1 C8 -160.54(15) . . . . ?
C5 C4 Ru1 C8 -39.7(2) . . . . ?
C2 C4 Ru1 C7 -136.02(16) . . . . ?
C5 C4 Ru1 C7 -15.18(19) . . . . ?
C2 C4 Ru1 P1 43.4(2) . . . . ?
C5 C4 Ru1 P1 164.22(14) . . . . ?
C2 C4 Ru1 Cl1 -59.55(14) . . . . ?
C5 C4 Ru1 Cl1 61.3(2) . . . . ?
C2 C4 Ru1 Cl2 117.52(14) . . . . ?
C5 C4 Ru1 Cl2 -121.6(2) . . . . ?
C8 C7 Ru1 C9 30.55(16) . . . . ?
C6 C7 Ru1 C9 150.8(2) . . . . ?
C8 C7 Ru1 C1 -150.42(16) . . . . ?
C6 C7 Ru1 C1 -30.1(3) . . . . ?
C8 C7 Ru1 C2 -159.32(16) . . . . ?
C6 C7 Ru1 C2 -39.0(2) . . . . ?
C6 C7 Ru1 C8 120.3(3) . . . . ?
C8 C7 Ru1 C4 -135.12(18) . . . . ?
C6 C7 Ru1 C4 -14.8(2) . . . . ?
C8 C7 Ru1 P1 45.5(2) . . . . ?
C6 C7 Ru1 P1 165.79(15) . . . . ?
C8 C7 Ru1 Cl1 117.39(16) . . . . ?
C6 C7 Ru1 Cl1 -122.3(2) . . . . ?
C8 C7 Ru1 Cl2 -57.11(16) . . . . ?
C6 C7 Ru1 Cl2 63.2(2) . . . . ?
O1 P1 Ru1 C9 -97.55(11) . . . . ?
C17 P1 Ru1 C9 18.99(12) . . . . ?
C11 P1 Ru1 C9 144.86(13) . . . . ?
O1 P1 Ru1 C1 80.56(11) . . . . ?
C17 P1 Ru1 C1 -162.89(12) . . . . ?
C11 P1 Ru1 C1 -37.03(12) . . . . ?
O1 P1 Ru1 C2 95.90(11) . . . . ?
C17 P1 Ru1 C2 -147.56(11) . . . . ?
C11 P1 Ru1 C2 -21.69(12) . . . . ?
O1 P1 Ru1 C8 -83.53(11) . . . . ?
C17 P1 Ru1 C8 33.01(12) . . . . ?
C11 P1 Ru1 C8 158.88(13) . . . . ?
O1 P1 Ru1 C4 69.82(14) . . . . ?
C17 P1 Ru1 C4 -173.64(14) . . . . ?
C11 P1 Ru1 C4 -47.77(15) . . . . ?
O1 P1 Ru1 C7 -111.18(15) . . . . ?
C17 P1 Ru1 C7 5.36(16) . . . . ?
C11 P1 Ru1 C7 131.23(16) . . . . ?
O1 P1 Ru1 Cl1 178.18(8) . . . . ?
C17 P1 Ru1 Cl1 -65.28(9) . . . . ?
C11 P1 Ru1 Cl1 60.59(10) . . . . ?
O1 P1 Ru1 Cl2 -3.48(9) . . . . ?
C17 P1 Ru1 Cl2 113.07(9) . . . . ?
C11 P1 Ru1 Cl2 -121.07(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        89.80
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.072
#===END
####################################################################### 
# 
# 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_2d-3d
_database_code_depnum_ccdc_archive 'CCDC 1483673'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-08-01 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            'C24 H30.77 Cl2.23 O0.77 P Ru'
_chemical_formula_weight         542.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.7474(2)
_cell_length_b                   10.6446(3)
_cell_length_c                   12.2667(4)
_cell_angle_alpha                90.845(2)
_cell_angle_beta                 108.020(2)
_cell_angle_gamma                97.486(2)
_cell_volume                     1197.98(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10463
_cell_measurement_theta_min      4.1850
_cell_measurement_theta_max      69.3730

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    8.299
_shelx_estimated_absorpt_T_min   0.350
_shelx_estimated_absorpt_T_max   0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01).
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.2640
_diffrn_reflns_number            23573
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.796
_diffrn_reflns_theta_max         69.717
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4463
_reflns_number_gt                3854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'CrysAlisPro (Agilent Technologies, XRD Products, 2013)'
_computing_cell_refinement       
'CrysAlisPro (Agilent Technologies, XRD Products, 2013)'
_computing_data_reduction        
'CrysAlisPro (Agilent Technologies, XRD Products, 2013)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al., 2008)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+0.6359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4463
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 -0.01952(3) 0.21486(2) 0.26517(2) 0.05308(11) Uani 1 1 d . . . . .
Cl1 Cl -0.13932(10) 0.33810(9) 0.11003(8) 0.0647(2) Uani 1 1 d . . . . .
Cl2 Cl 0.13300(13) 0.10931(11) 0.42423(10) 0.0807(3) Uani 1 1 d . . . . .
C1 C 0.0068(5) 0.3911(4) 0.3723(4) 0.0701(10) Uani 1 1 d . . . . .
H1A H 0.1030 0.4175 0.4264 0.084 Uiso 1 1 calc R U . . .
H1B H -0.0374 0.4611 0.3327 0.084 Uiso 1 1 calc R U . . .
C2 C -0.0863(5) 0.3009(4) 0.4101(4) 0.0673(10) Uani 1 1 d . . . . .
C3 C -0.0414(6) 0.2635(5) 0.5330(4) 0.0869(13) Uani 1 1 d . . . . .
H3A H -0.0926 0.3055 0.5749 0.130 Uiso 1 1 calc R U . . .
H3B H 0.0616 0.2879 0.5676 0.130 Uiso 1 1 calc R U . . .
H3C H -0.0648 0.1732 0.5348 0.130 Uiso 1 1 calc R U . . .
C4 C -0.2121(5) 0.2430(4) 0.3271(4) 0.0687(10) Uani 1 1 d . . . . .
H4 H -0.2691 0.3055 0.2833 0.082 Uiso 1 1 calc R U . . .
C5 C -0.3089(5) 0.1266(4) 0.3436(4) 0.0814(13) Uani 1 1 d . . . . .
H5A H -0.2633 0.0892 0.4151 0.098 Uiso 1 1 calc R U . . .
H5B H -0.4023 0.1479 0.3444 0.098 Uiso 1 1 calc R U . . .
C6 C -0.3278(5) 0.0362(5) 0.2422(5) 0.0915(15) Uani 1 1 d . . . . .
H6A H -0.3858 0.0680 0.1715 0.110 Uiso 1 1 calc R U . . .
H6B H -0.3749 -0.0469 0.2522 0.110 Uiso 1 1 calc R U . . .
C7 C -0.1742(5) 0.0297(4) 0.2401(4) 0.0732(11) Uani 1 1 d . . . . .
H7 H -0.1293 -0.0365 0.2873 0.088 Uiso 1 1 calc R U . . .
C8 C -0.1311(4) 0.0444(4) 0.1414(4) 0.0659(10) Uani 1 1 d . . . . .
C9 C 0.0199(4) 0.0607(4) 0.1584(4) 0.0656(10) Uani 1 1 d . . . . .
H9A H 0.0502 0.0870 0.0931 0.079 Uiso 1 1 calc R U . . .
H9B H 0.0728 -0.0041 0.2000 0.079 Uiso 1 1 calc R U . . .
C10 C -0.2388(5) 0.0510(5) 0.0242(4) 0.0845(13) Uani 1 1 d . . . . .
H10A H -0.2913 -0.0321 -0.0027 0.127 Uiso 1 1 calc R U . . .
H10B H -0.1878 0.0813 -0.0280 0.127 Uiso 1 1 calc R U . . .
H10C H -0.3060 0.1078 0.0285 0.127 Uiso 1 1 calc R U . . .
P1 P 0.20040(10) 0.31230(9) 0.23701(9) 0.0562(2) Uani 1 1 d . . . . .
C11 C 0.2534(4) 0.4821(3) 0.2723(3) 0.0557(8) Uani 1 1 d . . . . .
C12 C 0.3437(5) 0.5265(4) 0.3792(4) 0.0812(13) Uani 1 1 d . . . . .
H12 H 0.3771 0.4696 0.4348 0.097 Uiso 1 1 calc R U . . .
C13 C 0.3855(5) 0.6557(4) 0.4049(4) 0.0857(14) Uani 1 1 d . . . . .
H13 H 0.4486 0.6836 0.4775 0.103 Uiso 1 1 calc R U . . .
C14 C 0.3374(4) 0.7433(4) 0.3278(3) 0.0609(9) Uani 1 1 d . . . . .
C15 C 0.2426(5) 0.6968(4) 0.2221(4) 0.0702(10) Uani 1 1 d . . . . .
H15 H 0.2056 0.7539 0.1677 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2010(4) 0.5694(4) 0.1946(3) 0.0658(10) Uani 1 1 d . . . . .
H16 H 0.1365 0.5418 0.1224 0.079 Uiso 1 1 calc R U . . .
C17 C 0.3844(5) 0.8831(4) 0.3576(4) 0.0813(13) Uani 1 1 d . . . . .
H17A H 0.3144 0.9171 0.3858 0.122 Uiso 1 1 calc R U . . .
H17B H 0.3908 0.9252 0.2904 0.122 Uiso 1 1 calc R U . . .
H17C H 0.4779 0.8962 0.4158 0.122 Uiso 1 1 calc R U . . .
C18 C 0.2398(4) 0.3029(3) 0.1012(4) 0.0617(9) Uani 1 1 d . . . . .
C19 C 0.3848(5) 0.3163(5) 0.1059(4) 0.0836(13) Uani 1 1 d . . . . .
H19 H 0.4571 0.3189 0.1765 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4227(5) 0.3259(5) 0.0067(5) 0.0967(16) Uani 1 1 d . . . . .
H20 H 0.5206 0.3343 0.0116 0.116 Uiso 1 1 calc R U . . .
C21 C 0.3189(5) 0.3233(5) -0.0997(5) 0.0823(13) Uani 1 1 d . . . . .
C22 C 0.1747(5) 0.3066(5) -0.1044(4) 0.0785(12) Uani 1 1 d . . . . .
H22 H 0.1024 0.3011 -0.1753 0.094 Uiso 1 1 calc R U . . .
C23 C 0.1355(4) 0.2977(4) -0.0048(4) 0.0686(10) Uani 1 1 d . . . . .
H23 H 0.0375 0.2881 -0.0098 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3616(7) 0.3415(7) -0.2083(6) 0.119(2) Uani 1 1 d . . . . .
H24A H 0.4656 0.3483 -0.1894 0.179 Uiso 1 1 calc R U . . .
H24B H 0.3296 0.4176 -0.2422 0.179 Uiso 1 1 calc R U . . .
H24C H 0.3165 0.2700 -0.2618 0.179 Uiso 1 1 calc R U . . .
O1 O 0.3362(9) 0.2577(9) 0.3263(9) 0.0703(17) Uani 0.772(12) 1 d . . P A 1
H1O H 0.297(8) 0.199(7) 0.391(6) 0.11(2) Uiso 0.772(12) 1 d . . P A 1
Cl3 Cl 0.3731(16) 0.2298(13) 0.3191(16) 0.095(4) Uani 0.228(12) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.215(4) . ?
Ru1 C9 2.229(4) . ?
Ru1 C8 2.272(4) . ?
Ru1 C7 2.275(4) . ?
Ru1 C4 2.283(4) . ?
Ru1 C2 2.291(4) . ?
Ru1 P1 2.3832(10) . ?
Ru1 Cl1 2.4091(9) . ?
Ru1 Cl2 2.4464(10) . ?
C1 C2 1.416(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.391(6) . ?
C2 C3 1.509(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.513(6) . ?
C4 H4 0.9800 . ?
C5 C6 1.511(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.516(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.403(6) . ?
C7 H7 0.9800 . ?
C8 C9 1.408(6) . ?
C8 C10 1.503(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
P1 O1 1.616(9) . ?
P1 C11 1.821(4) . ?
P1 C18 1.826(4) . ?
P1 Cl3 1.995(12) . ?
C11 C12 1.370(5) . ?
C11 C16 1.372(5) . ?
C12 C13 1.385(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.360(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(6) . ?
C14 C17 1.503(5) . ?
C15 C16 1.370(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.375(6) . ?
C18 C19 1.384(5) . ?
C19 C20 1.379(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(6) . ?
C21 C24 1.521(7) . ?
C22 C23 1.389(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O1 H1O 1.14(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C9 163.15(15) . . ?
C1 Ru1 C8 159.41(16) . . ?
C9 Ru1 C8 36.45(14) . . ?
C1 Ru1 C7 131.99(15) . . ?
C9 Ru1 C7 64.09(15) . . ?
C8 Ru1 C7 35.95(15) . . ?
C1 Ru1 C4 64.15(15) . . ?
C9 Ru1 C4 132.69(15) . . ?
C8 Ru1 C4 97.25(15) . . ?
C7 Ru1 C4 69.94(15) . . ?
C1 Ru1 C2 36.59(15) . . ?
C9 Ru1 C2 156.46(15) . . ?
C8 Ru1 C2 129.59(15) . . ?
C7 Ru1 C2 95.91(15) . . ?
C4 Ru1 C2 35.40(15) . . ?
C1 Ru1 P1 83.17(11) . . ?
C9 Ru1 P1 80.24(10) . . ?
C8 Ru1 P1 113.18(10) . . ?
C7 Ru1 P1 143.87(11) . . ?
C4 Ru1 P1 146.16(11) . . ?
C2 Ru1 P1 117.23(11) . . ?
C1 Ru1 Cl1 84.02(13) . . ?
C9 Ru1 Cl1 97.42(12) . . ?
C8 Ru1 Cl1 84.97(12) . . ?
C7 Ru1 Cl1 104.03(13) . . ?
C4 Ru1 Cl1 83.00(12) . . ?
C2 Ru1 Cl1 99.61(11) . . ?
P1 Ru1 Cl1 85.21(3) . . ?
C1 Ru1 Cl2 92.97(13) . . ?
C9 Ru1 Cl2 83.36(12) . . ?
C8 Ru1 Cl2 100.03(12) . . ?
C7 Ru1 Cl2 83.44(13) . . ?
C4 Ru1 Cl2 102.32(12) . . ?
C2 Ru1 Cl2 82.01(11) . . ?
P1 Ru1 Cl2 87.15(4) . . ?
Cl1 Ru1 Cl2 172.07(4) . . ?
C2 C1 Ru1 74.6(2) . . ?
C2 C1 H1A 116.0 . . ?
Ru1 C1 H1A 116.0 . . ?
C2 C1 H1B 116.0 . . ?
Ru1 C1 H1B 116.0 . . ?
H1A C1 H1B 113.0 . . ?
C4 C2 C1 116.7(4) . . ?
C4 C2 C3 122.8(4) . . ?
C1 C2 C3 120.3(4) . . ?
C4 C2 Ru1 72.0(2) . . ?
C1 C2 Ru1 68.8(2) . . ?
C3 C2 Ru1 125.3(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 124.9(4) . . ?
C2 C4 Ru1 72.6(2) . . ?
C5 C4 Ru1 118.3(3) . . ?
C2 C4 H4 111.8 . . ?
C5 C4 H4 111.8 . . ?
Ru1 C4 H4 111.8 . . ?
C6 C5 C4 105.1(3) . . ?
C6 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C5 C6 C7 104.7(4) . . ?
C5 C6 H6A 110.8 . . ?
C7 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
C7 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C8 C7 C6 123.9(5) . . ?
C8 C7 Ru1 71.9(2) . . ?
C6 C7 Ru1 117.9(3) . . ?
C8 C7 H7 112.4 . . ?
C6 C7 H7 112.4 . . ?
Ru1 C7 H7 112.4 . . ?
C7 C8 C9 116.4(4) . . ?
C7 C8 C10 122.3(4) . . ?
C9 C8 C10 121.2(4) . . ?
C7 C8 Ru1 72.1(2) . . ?
C9 C8 Ru1 70.1(2) . . ?
C10 C8 Ru1 124.7(3) . . ?
C8 C9 Ru1 73.5(2) . . ?
C8 C9 H9A 116.2 . . ?
Ru1 C9 H9A 116.2 . . ?
C8 C9 H9B 116.2 . . ?
Ru1 C9 H9B 116.2 . . ?
H9A C9 H9B 113.2 . . ?
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 . . ?
O1 P1 C11 100.6(4) . . ?
O1 P1 C18 103.2(4) . . ?
C11 P1 C18 99.12(17) . . ?
C11 P1 Cl3 106.4(5) . . ?
C18 P1 Cl3 92.3(6) . . ?
O1 P1 Ru1 108.7(3) . . ?
C11 P1 Ru1 117.87(13) . . ?
C18 P1 Ru1 124.13(12) . . ?
Cl3 P1 Ru1 113.0(5) . . ?
C12 C11 C16 117.9(4) . . ?
C12 C11 P1 120.7(3) . . ?
C16 C11 P1 121.4(3) . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 116.4(4) . . ?
C13 C14 C17 121.4(4) . . ?
C15 C14 C17 122.3(4) . . ?
C16 C15 C14 122.2(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C11 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.3(4) . . ?
C23 C18 P1 123.8(3) . . ?
C19 C18 P1 117.5(3) . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 117.8(4) . . ?
C22 C21 C24 120.8(5) . . ?
C20 C21 C24 121.4(5) . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 120.9(4) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 O1 H1O 110(4) . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1483674'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-08-01 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            'C24 H24 Cl3 F6 P Ru'
_chemical_formula_weight         664.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.10190(10)
_cell_length_b                   19.5638(2)
_cell_length_c                   11.89450(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.4850(10)
_cell_angle_gamma                90
_cell_volume                     2540.29(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7903
_cell_measurement_theta_min      3.7470
_cell_measurement_theta_max      69.3020

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    9.016
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.2640
_diffrn_reflns_number            12010
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.404
_diffrn_reflns_theta_max         69.458
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4679
_reflns_number_gt                4218
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'CrysAlisPro (Agilent Technologies, XRD Products, 2013)'
_computing_cell_refinement       
'CrysAlisPro (Agilent Technologies, XRD Products, 2013)'
_computing_data_reduction        
'CrysAlisPro (Agilent Technologies, XRD Products, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus et al., 2007)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+3.4297P] 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         4679
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.005
_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 0.18092(2) 0.08749(2) 0.35397(2) 0.02822(11) Uani 1 1 d . . . . .
Cl1 Cl 0.39506(8) 0.05593(5) 0.37797(9) 0.0405(2) Uani 1 1 d . . . . .
Cl2 Cl -0.03704(9) 0.10762(6) 0.32215(9) 0.0436(2) Uani 1 1 d . . . . .
P1 P 0.14966(8) -0.02756(4) 0.28849(7) 0.0292(2) Uani 1 1 d . . . . .
F5 F 0.3855(5) -0.0580(3) -0.1893(3) 0.1274(19) Uani 1 1 d . . . . .
F4 F 0.5373(4) -0.0878(3) -0.0724(4) 0.1201(18) Uani 1 1 d . . . . .
F3 F 0.2647(6) -0.32805(18) 0.5673(4) 0.148(2) Uani 1 1 d . . . . .
F6 F 0.4088(5) -0.1599(2) -0.1366(5) 0.142(2) Uani 1 1 d . . . . .
F2 F 0.3946(6) -0.2705(3) 0.6624(7) 0.200(4) Uani 1 1 d . . . . .
C23 C 0.3491(4) -0.0709(2) 0.1938(3) 0.0388(8) Uani 1 1 d . . . . .
H23 H 0.3902 -0.0727 0.2692 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2252(4) -0.05372(18) 0.1708(3) 0.0332(8) Uani 1 1 d . . . . .
C19 C 0.1651(4) -0.0542(2) 0.0570(3) 0.0451(10) Uani 1 1 d . . . . .
H19 H 0.0818 -0.0444 0.0399 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2507(4) -0.2113(2) 0.5316(3) 0.0432(9) Uani 1 1 d . . . . .
C15 C 0.3225(4) -0.1527(2) 0.5443(3) 0.0426(9) Uani 1 1 d . . . . .
H15 H 0.3915 -0.1503 0.6018 0.051 Uiso 1 1 calc R U . . .
C1 C 0.1414(4) 0.0448(2) 0.5192(3) 0.0407(9) Uani 1 1 d . . . . .
H1A H 0.0588 0.0515 0.5333 0.049 Uiso 1 1 calc R U . . .
H1B H 0.1733 -0.0006 0.5399 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2273(4) -0.0690(2) -0.0303(3) 0.0489(11) Uani 1 1 d . . . . .
H20 H 0.1860 -0.0690 -0.1057 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3507(4) -0.0837(2) -0.0060(4) 0.0419(9) Uani 1 1 d . . . . .
F1 F 0.2296(9) -0.2685(3) 0.6955(5) 0.208(4) Uani 1 1 d . . . . .
C13 C 0.1502(5) -0.2147(2) 0.4449(4) 0.0491(11) Uani 1 1 d . . . . .
H13 H 0.1031 -0.2543 0.4351 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2819(6) -0.2698(2) 0.6116(4) 0.0605(13) Uani 1 1 d . . . . .
C3 C 0.3464(5) 0.0875(3) 0.6251(4) 0.0597(13) Uani 1 1 d . . . . .
H3C H 0.3899 0.1300 0.6370 0.090 Uiso 1 1 calc R U . . .
H3A H 0.3348 0.0694 0.6974 0.090 Uiso 1 1 calc R U . . .
H3B H 0.3928 0.0556 0.5888 0.090 Uiso 1 1 calc R U . . .
C4 C 0.1870(4) 0.1630(2) 0.4994(4) 0.0435(9) Uani 1 1 d . . . . .
H4 H 0.1047 0.1760 0.5105 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2700(5) 0.2243(2) 0.5020(5) 0.0605(13) Uani 1 1 d . . . . .
H5B H 0.2503 0.2586 0.5547 0.073 Uiso 1 1 calc R U . . .
H5A H 0.3552 0.2112 0.5250 0.073 Uiso 1 1 calc R U . . .
C8 C 0.1704(4) 0.1687(2) 0.2138(4) 0.0449(10) Uani 1 1 d . . . . .
C9 C 0.1884(4) 0.1026(2) 0.1710(3) 0.0423(9) Uani 1 1 d . . . . .
H9B H 0.2672 0.0944 0.1491 0.051 Uiso 1 1 calc R U . . .
H9A H 0.1204 0.0839 0.1168 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1189(4) -0.1605(2) 0.3731(4) 0.0429(9) Uani 1 1 d . . . . .
H12 H 0.0505 -0.1634 0.3152 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2914(4) -0.09782(19) 0.4712(3) 0.0384(9) Uani 1 1 d . . . . .
H16 H 0.3398 -0.0587 0.4795 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4120(4) -0.0851(2) 0.1062(4) 0.0425(9) Uani 1 1 d . . . . .
H22 H 0.4950 -0.0957 0.1228 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2579(4) 0.1901(2) 0.3070(4) 0.0478(10) Uani 1 1 d . . . . .
H7 H 0.3414 0.1855 0.2918 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0586(5) 0.2100(3) 0.1668(5) 0.0671(15) Uani 1 1 d . . . . .
H10C H 0.0108 0.1862 0.1033 0.101 Uiso 1 1 calc R U . . .
H10B H 0.0104 0.2165 0.2253 0.101 Uiso 1 1 calc R U . . .
H10A H 0.0830 0.2536 0.1417 0.101 Uiso 1 1 calc R U . . .
C2 C 0.2231(4) 0.0992(2) 0.5496(3) 0.0400(9) Uani 1 1 d . . . . .
C11 C 0.1886(4) -0.10081(19) 0.3857(3) 0.0324(8) Uani 1 1 d . . . . .
C24 C 0.4181(6) -0.0971(3) -0.1015(4) 0.0583(13) Uani 1 1 d . . . . .
C6 C 0.2460(6) 0.2508(2) 0.3819(5) 0.0668(14) Uani 1 1 d . . . . .
H6A H 0.3052 0.2858 0.3721 0.080 Uiso 1 1 calc R U . . .
H6B H 0.1644 0.2702 0.3631 0.080 Uiso 1 1 calc R U . . .
Cl3 Cl -0.02869(9) -0.04876(5) 0.21909(9) 0.0447(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C9 2.213(4) . ?
Ru1 C1 2.251(4) . ?
Ru1 C4 2.267(4) . ?
Ru1 C8 2.290(4) . ?
Ru1 C7 2.291(4) . ?
Ru1 C2 2.300(4) . ?
Ru1 P1 2.3863(9) . ?
Ru1 Cl2 2.4125(10) . ?
Ru1 Cl1 2.4224(9) . ?
P1 C18 1.831(4) . ?
P1 C11 1.843(4) . ?
P1 Cl3 2.0443(13) . ?
F5 C24 1.291(6) . ?
F4 C24 1.317(7) . ?
F3 C17 1.256(6) . ?
F6 C24 1.297(6) . ?
F2 C17 1.287(8) . ?
C23 C22 1.383(6) . ?
C23 C18 1.394(6) . ?
C18 C19 1.396(5) . ?
C19 C20 1.380(6) . ?
C14 C13 1.377(6) . ?
C14 C15 1.388(6) . ?
C14 C17 1.489(6) . ?
C15 C16 1.386(5) . ?
C1 C2 1.402(6) . ?
C20 C21 1.378(7) . ?
C21 C22 1.384(6) . ?
C21 C24 1.492(6) . ?
F1 C17 1.243(7) . ?
C13 C12 1.366(6) . ?
C3 C2 1.512(6) . ?
C4 C2 1.410(6) . ?
C4 C5 1.509(6) . ?
C5 C6 1.498(8) . ?
C8 C7 1.398(6) . ?
C8 C9 1.418(6) . ?
C8 C10 1.502(6) . ?
C12 C11 1.393(5) . ?
C16 C11 1.384(5) . ?
C7 C6 1.504(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Ru1 C1 163.03(16) . . ?
C9 Ru1 C4 131.49(16) . . ?
C1 Ru1 C4 63.83(15) . . ?
C9 Ru1 C8 36.66(16) . . ?
C1 Ru1 C8 154.25(16) . . ?
C4 Ru1 C8 95.38(17) . . ?
C9 Ru1 C7 63.94(16) . . ?
C1 Ru1 C7 132.75(16) . . ?
C4 Ru1 C7 69.77(16) . . ?
C8 Ru1 C7 35.53(16) . . ?
C9 Ru1 C2 160.84(17) . . ?
C1 Ru1 C2 35.87(15) . . ?
C4 Ru1 C2 35.97(15) . . ?
C8 Ru1 C2 129.89(16) . . ?
C7 Ru1 C2 98.24(16) . . ?
C9 Ru1 P1 80.44(11) . . ?
C1 Ru1 P1 83.99(11) . . ?
C4 Ru1 P1 147.82(11) . . ?
C8 Ru1 P1 115.57(12) . . ?
C7 Ru1 P1 141.78(12) . . ?
C2 Ru1 P1 114.51(11) . . ?
C9 Ru1 Cl2 92.30(13) . . ?
C1 Ru1 Cl2 81.28(12) . . ?
C4 Ru1 Cl2 84.44(12) . . ?
C8 Ru1 Cl2 81.72(12) . . ?
C7 Ru1 Cl2 103.10(12) . . ?
C2 Ru1 Cl2 98.99(11) . . ?
P1 Ru1 Cl2 91.19(3) . . ?
C9 Ru1 Cl1 86.45(12) . . ?
C1 Ru1 Cl1 98.36(12) . . ?
C4 Ru1 Cl1 100.59(12) . . ?
C8 Ru1 Cl1 100.45(12) . . ?
C7 Ru1 Cl1 81.40(12) . . ?
C2 Ru1 Cl1 83.76(11) . . ?
P1 Ru1 Cl1 83.07(3) . . ?
Cl2 Ru1 Cl1 174.25(3) . . ?
C18 P1 C11 100.06(17) . . ?
C18 P1 Cl3 100.33(13) . . ?
C11 P1 Cl3 101.26(13) . . ?
C18 P1 Ru1 116.97(12) . . ?
C11 P1 Ru1 121.67(12) . . ?
Cl3 P1 Ru1 113.32(5) . . ?
C22 C23 C18 121.1(4) . . ?
C23 C18 C19 118.0(4) . . ?
C23 C18 P1 119.4(3) . . ?
C19 C18 P1 122.6(3) . . ?
C20 C19 C18 121.0(4) . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 C17 120.3(4) . . ?
C15 C14 C17 120.2(4) . . ?
C16 C15 C14 119.9(4) . . ?
C2 C1 Ru1 74.0(2) . . ?
C21 C20 C19 120.1(4) . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 C24 119.6(4) . . ?
C22 C21 C24 120.3(4) . . ?
C12 C13 C14 120.7(4) . . ?
F1 C17 F3 107.3(6) . . ?
F1 C17 F2 100.4(7) . . ?
F3 C17 F2 104.4(6) . . ?
F1 C17 C14 114.2(5) . . ?
F3 C17 C14 115.4(4) . . ?
F2 C17 C14 113.7(5) . . ?
C2 C4 C5 124.7(4) . . ?
C2 C4 Ru1 73.3(2) . . ?
C5 C4 Ru1 117.9(3) . . ?
C6 C5 C4 104.7(4) . . ?
C7 C8 C9 115.8(4) . . ?
C7 C8 C10 122.8(4) . . ?
C9 C8 C10 121.2(5) . . ?
C7 C8 Ru1 72.3(2) . . ?
C9 C8 Ru1 68.7(2) . . ?
C10 C8 Ru1 125.0(3) . . ?
C8 C9 Ru1 74.6(2) . . ?
C13 C12 C11 120.7(4) . . ?
C11 C16 C15 120.4(4) . . ?
C23 C22 C21 119.7(4) . . ?
C8 C7 C6 125.7(4) . . ?
C8 C7 Ru1 72.2(2) . . ?
C6 C7 Ru1 118.0(3) . . ?
C1 C2 C4 116.3(4) . . ?
C1 C2 C3 120.7(4) . . ?
C4 C2 C3 122.8(4) . . ?
C1 C2 Ru1 70.2(2) . . ?
C4 C2 Ru1 70.7(2) . . ?
C3 C2 Ru1 125.5(3) . . ?
C16 C11 C12 118.8(4) . . ?
C16 C11 P1 119.7(3) . . ?
C12 C11 P1 121.4(3) . . ?
F5 C24 F6 107.8(5) . . ?
F5 C24 F4 104.6(5) . . ?
F6 C24 F4 103.4(5) . . ?
F5 C24 C21 114.0(5) . . ?
F6 C24 C21 112.9(4) . . ?
F4 C24 C21 113.2(4) . . ?
C5 C6 C7 105.8(4) . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_3f
_database_code_depnum_ccdc_archive 'CCDC 1483675'
_audit_update_record             
;
2016-06-06 deposited with the CCDC.
2016-08-01 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            'C18 H22 Cl3 O2 P Ru'
_chemical_formula_weight         508.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.4372(5)
_cell_length_b                   10.1173(6)
_cell_length_c                   12.3447(6)
_cell_angle_alpha                96.948(5)
_cell_angle_beta                 105.301(5)
_cell_angle_gamma                100.354(5)
_cell_volume                     983.99(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5166
_cell_measurement_theta_min      3.7650
_cell_measurement_theta_max      69.4850

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    11.045
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.30332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.2640
_diffrn_reflns_number            9114
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.772
_diffrn_reflns_theta_max         69.520
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3593
_reflns_number_gt                3093
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'CrysAlisPro (Agilent Technologies, XRD Products, 2013)'
_computing_cell_refinement       
'CrysAlisPro (Agilent Technologies, XRD Products, 2013)'
_computing_data_reduction        
'CrysAlisPro (Agilent Technologies, XRD Products, 2013)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al., 2008)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1294P)²+0.1720P] 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         3593
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1808
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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 0.57169(5) 0.24864(4) 0.78905(3) 0.0461(2) Uani 1 1 d . . . . .
Cl1 Cl 0.4029(2) 0.38400(17) 0.67989(15) 0.0590(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7731(3) 0.12913(19) 0.88931(17) 0.0707(5) Uani 1 1 d . . . . .
P1 P 0.77681(19) 0.37753(15) 0.72475(13) 0.0484(4) Uani 1 1 d . . . . .
Cl3 Cl 1.0197(2) 0.3718(2) 0.80323(18) 0.0770(5) Uani 1 1 d . . . . .
O1 O 0.6326(7) 0.3248(6) 0.4944(4) 0.0675(12) Uani 1 1 d . . . . .
O2 O 0.8704(9) 0.6386(5) 0.8426(4) 0.0821(16) Uani 1 1 d . . . . .
C7 C 0.3834(10) 0.0477(7) 0.7659(7) 0.0656(17) Uani 1 1 d . . . . .
H7 H 0.4391 -0.0248 0.7916 0.079 Uiso 1 1 calc R U . . .
C15 C 0.7994(9) 0.5598(7) 0.7378(6) 0.0564(14) Uani 1 1 d . . . . .
C4 C 0.4057(10) 0.2736(8) 0.9048(6) 0.0667(18) Uani 1 1 d . . . . .
H4 H 0.3416 0.3436 0.8859 0.080 Uiso 1 1 calc R U . . .
C2 C 0.5712(11) 0.3321(7) 0.9703(5) 0.0623(17) Uani 1 1 d . . . . .
C11 C 0.7810(9) 0.3400(7) 0.5790(6) 0.0575(15) Uani 1 1 d . . . . .
C1 C 0.6607(10) 0.4323(7) 0.9255(6) 0.0607(16) Uani 1 1 d . . . . .
H1A H 0.7814 0.4591 0.9614 0.073 Uiso 1 1 calc R U . . .
H1B H 0.6098 0.5092 0.9094 0.073 Uiso 1 1 calc R U . . .
C8 C 0.3931(10) 0.0684(7) 0.6582(6) 0.0647(17) Uani 1 1 d . . . . .
C9 C 0.5566(10) 0.0924(7) 0.6429(6) 0.0664(18) Uani 1 1 d . . . . .
H9B H 0.5655 0.1257 0.5738 0.080 Uiso 1 1 calc R U . . .
H9A H 0.6203 0.0229 0.6603 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7594(10) 0.6390(7) 0.6604(7) 0.0692(18) Uani 1 1 d . . . . .
H16 H 0.7109 0.6102 0.5822 0.083 Uiso 1 1 calc R U . . .
C14 C 0.6702(11) 0.3045(8) 0.3933(6) 0.0704(19) Uani 1 1 d . . . . .
H14 H 0.5922 0.2904 0.3216 0.085 Uiso 1 1 calc R U . . .
C3 C 0.6555(14) 0.2858(10) 1.0771(6) 0.085(3) Uani 1 1 d . . . . .
H3A H 0.7685 0.3394 1.1086 0.127 Uiso 1 1 calc R U . . .
H3B H 0.5938 0.2968 1.1315 0.127 Uiso 1 1 calc R U . . .
H3C H 0.6584 0.1913 1.0597 0.127 Uiso 1 1 calc R U . . .
C13 C 0.8325(12) 0.3077(9) 0.4115(7) 0.079(2) Uani 1 1 d . . . . .
H13 H 0.8877 0.2966 0.3562 0.094 Uiso 1 1 calc R U . . .
C17 C 0.8052(12) 0.7761(8) 0.7203(8) 0.078(2) Uani 1 1 d . . . . .
H17 H 0.7914 0.8543 0.6897 0.094 Uiso 1 1 calc R U . . .
C5 C 0.2938(11) 0.1456(10) 0.9218(8) 0.082(2) Uani 1 1 d . . . . .
H5B H 0.3578 0.1027 0.9794 0.099 Uiso 1 1 calc R U . . .
H5A H 0.1997 0.1684 0.9454 0.099 Uiso 1 1 calc R U . . .
C10 C 0.2449(13) 0.0803(9) 0.5651(8) 0.086(2) Uani 1 1 d . . . . .
H10C H 0.2790 0.0942 0.4983 0.129 Uiso 1 1 calc R U . . .
H10A H 0.1591 -0.0020 0.5476 0.129 Uiso 1 1 calc R U . . .
H10B H 0.2014 0.1564 0.5894 0.129 Uiso 1 1 calc R U . . .
C6 C 0.2332(11) 0.0532(9) 0.8092(8) 0.079(2) Uani 1 1 d . . . . .
H6A H 0.1503 0.0877 0.7561 0.095 Uiso 1 1 calc R U . . .
H6B H 0.1812 -0.0373 0.8170 0.095 Uiso 1 1 calc R U . . .
C18 C 0.8714(13) 0.7689(7) 0.8287(8) 0.080(2) Uani 1 1 d . . . . .
H18 H 0.9133 0.8440 0.8877 0.096 Uiso 1 1 calc R U . . .
C12 C 0.9067(11) 0.3312(8) 0.5319(7) 0.0697(18) Uani 1 1 d . . . . .
H12 H 1.0196 0.3391 0.5704 0.084 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 C9 2.211(7) . ?
Ru1 C1 2.220(7) . ?
Ru1 C4 2.272(7) . ?
Ru1 C8 2.285(7) . ?
Ru1 C7 2.279(7) . ?
Ru1 C2 2.296(6) . ?
Ru1 P1 2.3431(15) . ?
Ru1 Cl1 2.4196(15) . ?
Ru1 Cl2 2.4230(16) . ?
P1 C15 1.802(7) . ?
P1 C11 1.805(7) . ?
P1 Cl3 2.037(2) . ?
O1 C14 1.367(8) . ?
O1 C11 1.373(9) . ?
O2 C18 1.349(9) . ?
O2 C15 1.356(8) . ?
C7 C8 1.392(10) . ?
C7 C6 1.507(11) . ?
C7 H7 0.9800 . ?
C15 C16 1.335(10) . ?
C4 C2 1.394(11) . ?
C4 C5 1.531(11) . ?
C4 H4 0.9800 . ?
C2 C1 1.410(10) . ?
C2 C3 1.496(10) . ?
C11 C12 1.348(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C8 C9 1.424(11) . ?
C8 C10 1.493(12) . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C16 C17 1.425(11) . ?
C16 H16 0.9300 . ?
C14 C13 1.322(13) . ?
C14 H14 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C13 C12 1.423(12) . ?
C13 H13 0.9300 . ?
C17 C18 1.323(12) . ?
C17 H17 0.9300 . ?
C5 C6 1.485(13) . ?
C5 H5B 0.9700 . ?
C5 H5A 0.9700 . ?
C10 H10C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?

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
C9 Ru1 C1 162.3(3) . . ?
C9 Ru1 C4 133.9(3) . . ?
C1 Ru1 C4 63.8(3) . . ?
C9 Ru1 C8 36.9(3) . . ?
C1 Ru1 C8 160.0(3) . . ?
C4 Ru1 C8 97.9(3) . . ?
C9 Ru1 C7 64.5(3) . . ?
C1 Ru1 C7 132.3(3) . . ?
C4 Ru1 C7 70.6(3) . . ?
C8 Ru1 C7 35.5(3) . . ?
C9 Ru1 C2 156.9(3) . . ?
C1 Ru1 C2 36.3(3) . . ?
C4 Ru1 C2 35.5(3) . . ?
C8 Ru1 C2 130.0(3) . . ?
C7 Ru1 C2 96.5(3) . . ?
C9 Ru1 P1 83.3(2) . . ?
C1 Ru1 P1 79.7(2) . . ?
C4 Ru1 P1 140.8(2) . . ?
C8 Ru1 P1 115.2(2) . . ?
C7 Ru1 P1 147.8(2) . . ?
C2 Ru1 P1 114.6(2) . . ?
C9 Ru1 Cl1 96.5(2) . . ?
C1 Ru1 Cl1 85.5(2) . . ?
C4 Ru1 Cl1 83.04(19) . . ?
C8 Ru1 Cl1 84.22(19) . . ?
C7 Ru1 Cl1 102.8(2) . . ?
C2 Ru1 Cl1 100.68(19) . . ?
P1 Ru1 Cl1 80.25(6) . . ?
C9 Ru1 Cl2 82.1(2) . . ?
C1 Ru1 Cl2 93.4(2) . . ?
C4 Ru1 Cl2 103.8(2) . . ?
C8 Ru1 Cl2 99.1(2) . . ?
C7 Ru1 Cl2 83.9(2) . . ?
C2 Ru1 Cl2 82.96(19) . . ?
P1 Ru1 Cl2 91.63(6) . . ?
Cl1 Ru1 Cl2 171.87(6) . . ?
C15 P1 C11 98.6(3) . . ?
C15 P1 Cl3 99.2(2) . . ?
C11 P1 Cl3 98.0(2) . . ?
C15 P1 Ru1 119.9(2) . . ?
C11 P1 Ru1 121.0(2) . . ?
Cl3 P1 Ru1 115.67(9) . . ?
C14 O1 C11 106.2(6) . . ?
C18 O2 C15 106.7(6) . . ?
C8 C7 C6 125.4(8) . . ?
C8 C7 Ru1 72.5(4) . . ?
C6 C7 Ru1 117.0(5) . . ?
C8 C7 H7 112.0 . . ?
C6 C7 H7 112.0 . . ?
Ru1 C7 H7 112.0 . . ?
C16 C15 O2 109.5(6) . . ?
C16 C15 P1 131.8(5) . . ?
O2 C15 P1 118.7(5) . . ?
C2 C4 C5 126.0(7) . . ?
C2 C4 Ru1 73.2(4) . . ?
C5 C4 Ru1 118.6(5) . . ?
C2 C4 H4 111.3 . . ?
C5 C4 H4 111.3 . . ?
Ru1 C4 H4 111.3 . . ?
C4 C2 C1 115.8(6) . . ?
C4 C2 C3 123.1(7) . . ?
C1 C2 C3 121.0(8) . . ?
C4 C2 Ru1 71.3(4) . . ?
C1 C2 Ru1 68.9(3) . . ?
C3 C2 Ru1 125.9(5) . . ?
C12 C11 O1 109.6(6) . . ?
C12 C11 P1 132.8(6) . . ?
O1 C11 P1 117.4(5) . . ?
C2 C1 Ru1 74.8(4) . . ?
C2 C1 H1A 116.0 . . ?
Ru1 C1 H1A 116.0 . . ?
C2 C1 H1B 116.0 . . ?
Ru1 C1 H1B 116.0 . . ?
H1A C1 H1B 113.0 . . ?
C7 C8 C9 116.7(7) . . ?
C7 C8 C10 123.0(8) . . ?
C9 C8 C10 119.9(7) . . ?
C7 C8 Ru1 72.0(4) . . ?
C9 C8 Ru1 68.7(4) . . ?
C10 C8 Ru1 124.3(5) . . ?
C8 C9 Ru1 74.4(4) . . ?
C8 C9 H9B 116.1 . . ?
Ru1 C9 H9B 116.1 . . ?
C8 C9 H9A 116.1 . . ?
Ru1 C9 H9A 116.1 . . ?
H9B C9 H9A 113.1 . . ?
C15 C16 C17 107.0(7) . . ?
C15 C16 H16 126.5 . . ?
C17 C16 H16 126.5 . . ?
C13 C14 O1 110.7(7) . . ?
C13 C14 H14 124.6 . . ?
O1 C14 H14 124.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C14 C13 C12 107.0(6) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
C18 C17 C16 105.6(7) . . ?
C18 C17 H17 127.2 . . ?
C16 C17 H17 127.2 . . ?
C6 C5 C4 105.6(6) . . ?
C6 C5 H5B 110.6 . . ?
C4 C5 H5B 110.6 . . ?
C6 C5 H5A 110.6 . . ?
C4 C5 H5A 110.6 . . ?
H5B C5 H5A 108.7 . . ?
C8 C10 H10C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
H10C C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C6 C7 107.6(7) . . ?
C5 C6 H6A 110.2 . . ?
C7 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
C7 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C17 C18 O2 111.2(7) . . ?
C17 C18 H18 124.4 . . ?
O2 C18 H18 124.4 . . ?
C11 C12 C13 106.5(7) . . ?
C11 C12 H12 126.8 . . ?
C13 C12 H12 126.8 . . ?

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
C18 O2 C15 C16 0.9(9) . . . . ?
C18 O2 C15 P1 -179.7(5) . . . . ?
C11 P1 C15 C16 26.1(8) . . . . ?
Cl3 P1 C15 C16 125.8(8) . . . . ?
Ru1 P1 C15 C16 -107.4(7) . . . . ?
C11 P1 C15 O2 -153.1(6) . . . . ?
Cl3 P1 C15 O2 -53.5(6) . . . . ?
Ru1 P1 C15 O2 73.4(6) . . . . ?
C5 C4 C2 C1 167.6(7) . . . . ?
Ru1 C4 C2 C1 54.1(5) . . . . ?
C5 C4 C2 C3 -7.9(12) . . . . ?
Ru1 C4 C2 C3 -121.3(7) . . . . ?
C5 C4 C2 Ru1 113.4(8) . . . . ?
C14 O1 C11 C12 0.8(8) . . . . ?
C14 O1 C11 P1 176.9(5) . . . . ?
C15 P1 C11 C12 91.3(8) . . . . ?
Cl3 P1 C11 C12 -9.3(8) . . . . ?
Ru1 P1 C11 C12 -135.9(7) . . . . ?
C15 P1 C11 O1 -83.6(5) . . . . ?
Cl3 P1 C11 O1 175.8(5) . . . . ?
Ru1 P1 C11 O1 49.2(6) . . . . ?
C4 C2 C1 Ru1 -55.4(6) . . . . ?
C3 C2 C1 Ru1 120.1(7) . . . . ?
C6 C7 C8 C9 164.9(7) . . . . ?
Ru1 C7 C8 C9 53.8(5) . . . . ?
C6 C7 C8 C10 -8.7(11) . . . . ?
Ru1 C7 C8 C10 -119.8(7) . . . . ?
C6 C7 C8 Ru1 111.1(7) . . . . ?
C7 C8 C9 Ru1 -55.5(6) . . . . ?
C10 C8 C9 Ru1 118.3(6) . . . . ?
O2 C15 C16 C17 -1.1(9) . . . . ?
P1 C15 C16 C17 179.6(6) . . . . ?
C11 O1 C14 C13 -0.6(9) . . . . ?
O1 C14 C13 C12 0.1(10) . . . . ?
C15 C16 C17 C18 1.0(9) . . . . ?
C2 C4 C5 C6 -126.6(8) . . . . ?
Ru1 C4 C5 C6 -37.4(9) . . . . ?
C4 C5 C6 C7 47.7(9) . . . . ?
C8 C7 C6 C5 -129.3(8) . . . . ?
Ru1 C7 C6 C5 -42.3(8) . . . . ?
C16 C17 C18 O2 -0.4(10) . . . . ?
C15 O2 C18 C17 -0.3(10) . . . . ?
O1 C11 C12 C13 -0.8(8) . . . . ?
P1 C11 C12 C13 -176.0(6) . . . . ?
C14 C13 C12 C11 0.4(9) . . . . ?

_refine_diff_density_max         1.004
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.145

