# 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_x_a
_audit_block_doi                 10.5517/ccdc.csd.cc1n6r1n
_database_code_depnum_ccdc_archive 'CCDC 1525821'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-09-29 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            'C30 H25 Cl3 N O2 P Ru S'
_chemical_formula_weight         701.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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      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                   12.3352(7)
_cell_length_b                   17.8423(11)
_cell_length_c                   13.2015(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.4590(10)
_cell_angle_gamma                90
_cell_volume                     2837.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.70

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.996
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_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  'Bruker Kappa APEX-Duo CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43633
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.949
_diffrn_reflns_theta_max         28.724
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7341
_reflns_number_gt                6221
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0324P)²+1.6902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7341
_refine_ls_number_parameters     452
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.084
_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 0.64797(2) 0.35376(2) 0.32472(2) 0.00923(4) Uani 1 1 d . . . . .
Cl1 Cl 0.44403(6) 0.73463(4) 0.32436(6) 0.03951(15) Uani 1 1 d . U . . .
O1 O 0.87341(12) 0.36895(8) 0.50743(10) 0.0166(3) Uani 1 1 d . . . . .
N1 N 0.67603(13) 0.24116(9) 0.28174(11) 0.0115(3) Uani 1 1 d . . . . .
C1 C 0.93319(15) 0.39681(11) 0.33409(14) 0.0126(4) Uani 1 1 d . . . . .
Cl02 Cl 0.65272(4) 0.39703(3) 0.14559(3) 0.01489(9) Uani 1 1 d . . . . .
H2 H 1.020(2) 0.4388(15) 0.467(2) 0.028(7) Uiso 1 1 d . . . . .
Cl2 Cl 0.31452(7) 0.59870(5) 0.31358(7) 0.0583(2) Uani 1 1 d . U . . .
O2 O 0.60670(14) 0.50027(9) 0.42075(13) 0.0289(4) Uani 1 1 d . . . . .
C2 C 1.01781(17) 0.43741(11) 0.39579(16) 0.0160(4) Uani 1 1 d . . . . .
S1 S 0.83402(4) 0.35194(3) 0.39598(3) 0.01087(9) Uani 1 1 d . . . . .
P1 P 0.46568(4) 0.31827(3) 0.26398(3) 0.01122(10) Uani 1 1 d . . . . .
C5 C 1.00625(18) 0.42264(13) 0.18426(16) 0.0201(4) Uani 1 1 d . . . . .
H5 H 1.005(2) 0.4155(14) 0.1116(19) 0.020(6) Uiso 1 1 d . . . . .
C6 C 0.92616(17) 0.38879(12) 0.22794(15) 0.0161(4) Uani 1 1 d . . . . .
H6 H 0.871(2) 0.3630(14) 0.1893(18) 0.017(6) Uiso 1 1 d . . . . .
C7 C 0.86575(16) 0.25629(11) 0.37340(13) 0.0124(4) Uani 1 1 d . . . . .
C8 C 0.96900(17) 0.22718(12) 0.41373(15) 0.0169(4) Uani 1 1 d . . . . .
H8 H 1.026(2) 0.2585(14) 0.4474(18) 0.018(6) Uiso 1 1 d . . . . .
C9 C 0.98931(18) 0.15021(12) 0.40336(16) 0.0207(4) Uani 1 1 d . . . . .
H9 H 1.060(2) 0.1283(15) 0.434(2) 0.031(7) Uiso 1 1 d . . . . .
C10 C 0.90686(19) 0.10445(12) 0.35047(16) 0.0192(4) Uani 1 1 d . . . . .
H10 H 0.917(2) 0.0544(15) 0.3462(18) 0.021(6) Uiso 1 1 d . . . . .
C11 C 0.80099(18) 0.13349(11) 0.30511(15) 0.0154(4) Uani 1 1 d . . . . .
C12 C 0.71283(19) 0.08886(12) 0.25043(16) 0.0186(4) Uani 1 1 d . . . . .
H12 H 0.724(2) 0.0408(15) 0.2453(19) 0.022(6) Uiso 1 1 d . . . . .
C13 C 0.61150(18) 0.12052(12) 0.21302(15) 0.0177(4) Uani 1 1 d . . . . .
H13 H 0.551(2) 0.0933(15) 0.1791(19) 0.023(6) Uiso 1 1 d . . . . .
H3 H 1.153(2) 0.4971(15) 0.389(2) 0.024(6) Uiso 1 1 d . . . . .
C3 C 1.09750(18) 0.47121(12) 0.35087(18) 0.0212(4) Uani 1 1 d . . . . .
H4 H 1.143(2) 0.4817(15) 0.214(2) 0.029(7) Uiso 1 1 d . . . . .
C4 C 1.09163(18) 0.46347(12) 0.24513(18) 0.0211(4) Uani 1 1 d . . . . .
C14 C 0.59483(16) 0.19752(11) 0.23078(14) 0.0139(4) Uani 1 1 d . . . . .
H15 H 0.640(2) 0.3164(16) 0.430(2) 0.031(7) Uiso 1 1 d . . . . .
C15 C 0.77973(16) 0.21070(10) 0.31834(13) 0.0122(4) Uani 1 1 d . . . . .
H16B H 0.429(2) 0.1981(15) 0.1858(19) 0.022(6) Uiso 1 1 d . . . . .
H16A H 0.4857(19) 0.2526(14) 0.1277(19) 0.019(6) Uiso 1 1 d . . . . .
C16 C 0.48490(17) 0.23363(12) 0.19050(15) 0.0152(4) Uani 1 1 d . . . . .
C17 C 0.38644(15) 0.29014(11) 0.35885(14) 0.0132(4) Uani 1 1 d . . . . .
C18 C 0.37732(18) 0.21572(12) 0.38798(16) 0.0191(4) Uani 1 1 d . . . . .
H18 H 0.408(2) 0.1780(15) 0.3561(19) 0.020(6) Uiso 1 1 d . . . . .
H19 H 0.310(2) 0.1459(16) 0.483(2) 0.031(7) Uiso 1 1 d . . . . .
C19 C 0.3193(2) 0.19769(14) 0.46435(17) 0.0254(5) Uani 1 1 d . . . . .
H20 H 0.233(2) 0.2420(16) 0.562(2) 0.032(7) Uiso 1 1 d . . . . .
C20 C 0.27140(18) 0.25368(14) 0.51231(16) 0.0246(5) Uani 1 1 d . . . . .
H21 H 0.252(2) 0.3645(16) 0.516(2) 0.033(8) Uiso 1 1 d . . . . .
C21 C 0.28068(19) 0.32746(15) 0.48460(17) 0.0245(5) Uani 1 1 d . . . . .
C22 C 0.33741(18) 0.34613(12) 0.40780(16) 0.0191(4) Uani 1 1 d . . . . .
H22 H 0.340(2) 0.3936(16) 0.387(2) 0.031(7) Uiso 1 1 d . . . . .
C23 C 0.36588(16) 0.37039(11) 0.16795(14) 0.0144(4) Uani 1 1 d . . . . .
H24 H 0.438(2) 0.4751(14) 0.1981(18) 0.021(6) Uiso 1 1 d . . . . .
C24 C 0.37915(19) 0.44622(13) 0.15339(19) 0.0243(5) Uani 1 1 d . . . . .
C26 C 0.2165(2) 0.44629(16) 0.01468(17) 0.0283(5) Uani 1 1 d . . . . .
H26 H 0.169(2) 0.4694(16) -0.036(2) 0.032(7) Uiso 1 1 d . . . . .
C25 C 0.3043(2) 0.48406(15) 0.0763(2) 0.0312(6) Uani 1 1 d . . . . .
H25 H 0.309(2) 0.5333(18) 0.067(2) 0.041(8) Uiso 1 1 d . . . . .
C27 C 0.20206(19) 0.37108(15) 0.02989(17) 0.0260(5) Uani 1 1 d . . . . .
H27 H 0.145(2) 0.3459(14) -0.011(2) 0.024(7) Uiso 1 1 d . . . . .
C28 C 0.27639(18) 0.33249(13) 0.10616(16) 0.0216(4) Uani 1 1 d . . . . .
H28 H 0.267(2) 0.2799(16) 0.1146(19) 0.025(7) Uiso 1 1 d . . . . .
C29 C 0.62187(16) 0.44535(12) 0.38108(15) 0.0164(4) Uani 1 1 d . . . . .
C30 C 0.4402(2) 0.64246(15) 0.3676(2) 0.0342(4) Uani 1 1 d . U . . .
H30B H 0.449(3) 0.6418(19) 0.440(3) 0.063(11) Uiso 1 1 d . . . . .
H30A H 0.501(4) 0.617(2) 0.344(3) 0.095(15) Uiso 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 C29 1.852(2) . ?
Ru1 N1 2.1361(16) . ?
Ru1 S1 2.2850(5) . ?
Ru1 P1 2.3070(5) . ?
Ru1 Cl02 2.5003(5) . ?
Ru1 H15 1.56(3) . ?
Cl1 C30 1.745(3) . ?
O1 S1 1.4780(13) . ?
N1 C14 1.331(2) . ?
N1 C15 1.378(2) . ?
C1 C2 1.382(3) . ?
C1 C6 1.393(3) . ?
C1 S1 1.7988(19) . ?
Cl2 C30 1.745(3) . ?
O2 C29 1.145(3) . ?
C2 C3 1.390(3) . ?
C2 H2 0.94(3) . ?
S1 C7 1.7903(19) . ?
P1 C17 1.8178(19) . ?
P1 C23 1.8204(19) . ?
P1 C16 1.838(2) . ?
C5 C6 1.385(3) . ?
C5 C4 1.386(3) . ?
C5 H5 0.96(2) . ?
C6 H6 0.89(2) . ?
C7 C8 1.372(3) . ?
C7 C15 1.408(3) . ?
C8 C9 1.408(3) . ?
C8 H8 0.94(2) . ?
C9 C10 1.372(3) . ?
C9 H9 0.97(3) . ?
C10 C11 1.412(3) . ?
C10 H10 0.90(3) . ?
C11 C12 1.414(3) . ?
C11 C15 1.420(3) . ?
C12 C13 1.363(3) . ?
C12 H12 0.87(3) . ?
C13 C14 1.416(3) . ?
C13 H13 0.92(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.89(3) . ?
C4 H4 0.89(3) . ?
C14 C16 1.492(3) . ?
C16 H16B 0.93(3) . ?
C16 H16A 0.90(2) . ?
C17 C18 1.394(3) . ?
C17 C22 1.396(3) . ?
C18 C19 1.394(3) . ?
C18 H18 0.92(3) . ?
C19 C20 1.382(4) . ?
C19 H19 0.97(3) . ?
C20 C21 1.378(3) . ?
C20 H20 0.91(3) . ?
C21 C22 1.391(3) . ?
C21 H21 0.90(3) . ?
C22 H22 0.89(3) . ?
C23 C24 1.381(3) . ?
C23 C28 1.397(3) . ?
C24 C25 1.392(3) . ?
C24 H24 0.98(3) . ?
C26 C27 1.374(4) . ?
C26 C25 1.381(4) . ?
C26 H26 0.89(3) . ?
C25 H25 0.89(3) . ?
C27 C28 1.389(3) . ?
C27 H27 0.91(3) . ?
C28 H28 0.95(3) . ?
C30 H30B 0.94(4) . ?
C30 H30A 0.99(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Ru1 N1 171.35(7) . . ?
C29 Ru1 S1 95.36(6) . . ?
N1 Ru1 S1 83.69(4) . . ?
C29 Ru1 P1 98.10(6) . . ?
N1 Ru1 P1 81.44(4) . . ?
S1 Ru1 P1 162.989(18) . . ?
C29 Ru1 Cl02 98.57(6) . . ?
N1 Ru1 Cl02 90.05(4) . . ?
S1 Ru1 Cl02 99.636(16) . . ?
P1 Ru1 Cl02 88.624(16) . . ?
C29 Ru1 H15 88.3(10) . . ?
N1 Ru1 H15 83.1(10) . . ?
S1 Ru1 H15 82.9(10) . . ?
P1 Ru1 H15 87.1(10) . . ?
Cl02 Ru1 H15 172.4(10) . . ?
C14 N1 C15 119.14(16) . . ?
C14 N1 Ru1 122.49(13) . . ?
C15 N1 Ru1 117.98(12) . . ?
C2 C1 C6 121.46(18) . . ?
C2 C1 S1 117.82(14) . . ?
C6 C1 S1 120.70(15) . . ?
C1 C2 C3 119.31(19) . . ?
C1 C2 H2 117.7(16) . . ?
C3 C2 H2 123.0(16) . . ?
O1 S1 C7 108.95(8) . . ?
O1 S1 C1 104.54(9) . . ?
C7 S1 C1 98.87(9) . . ?
O1 S1 Ru1 119.48(6) . . ?
C7 S1 Ru1 100.44(6) . . ?
C1 S1 Ru1 121.85(6) . . ?
C17 P1 C23 103.74(9) . . ?
C17 P1 C16 106.65(9) . . ?
C23 P1 C16 101.36(9) . . ?
C17 P1 Ru1 117.71(6) . . ?
C23 P1 Ru1 124.32(7) . . ?
C16 P1 Ru1 100.48(7) . . ?
C6 C5 C4 120.59(19) . . ?
C6 C5 H5 119.8(15) . . ?
C4 C5 H5 119.6(15) . . ?
C5 C6 C1 118.61(19) . . ?
C5 C6 H6 121.1(15) . . ?
C1 C6 H6 120.3(15) . . ?
C8 C7 C15 120.97(18) . . ?
C8 C7 S1 120.94(15) . . ?
C15 C7 S1 117.98(14) . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8 120.2(15) . . ?
C9 C8 H8 119.7(15) . . ?
C10 C9 C8 120.13(19) . . ?
C10 C9 H9 118.7(17) . . ?
C8 C9 H9 121.2(17) . . ?
C9 C10 C11 120.90(19) . . ?
C9 C10 H10 121.4(16) . . ?
C11 C10 H10 117.6(16) . . ?
C10 C11 C12 123.29(19) . . ?
C10 C11 C15 118.82(19) . . ?
C12 C11 C15 117.84(18) . . ?
C13 C12 C11 119.72(19) . . ?
C13 C12 H12 122.1(17) . . ?
C11 C12 H12 118.1(17) . . ?
C12 C13 C14 119.76(19) . . ?
C12 C13 H13 122.8(16) . . ?
C14 C13 H13 117.3(16) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 119.3(16) . . ?
C2 C3 H3 120.9(16) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 116.8(17) . . ?
C3 C4 H4 122.9(17) . . ?
N1 C14 C13 122.07(18) . . ?
N1 C14 C16 117.03(17) . . ?
C13 C14 C16 120.89(18) . . ?
N1 C15 C7 119.49(17) . . ?
N1 C15 C11 121.44(18) . . ?
C7 C15 C11 119.03(18) . . ?
C14 C16 P1 112.19(13) . . ?
C14 C16 H16B 109.5(16) . . ?
P1 C16 H16B 114.7(15) . . ?
C14 C16 H16A 107.6(15) . . ?
P1 C16 H16A 101.9(16) . . ?
H16B C16 H16A 111(2) . . ?
C18 C17 C22 119.02(18) . . ?
C18 C17 P1 122.72(16) . . ?
C22 C17 P1 118.18(15) . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 120.4(16) . . ?
C19 C18 H18 119.3(16) . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 118.8(16) . . ?
C18 C19 H19 121.0(16) . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 119.6(18) . . ?
C19 C20 H20 120.3(18) . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 121.1(18) . . ?
C22 C21 H21 118.5(18) . . ?
C21 C22 C17 120.1(2) . . ?
C21 C22 H22 120.8(17) . . ?
C17 C22 H22 119.0(17) . . ?
C24 C23 C28 119.69(19) . . ?
C24 C23 P1 120.97(16) . . ?
C28 C23 P1 119.32(16) . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 121.7(15) . . ?
C25 C24 H24 118.4(15) . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 118.5(18) . . ?
C25 C26 H26 121.5(18) . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 117.5(19) . . ?
C24 C25 H25 122(2) . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 120.3(16) . . ?
C28 C27 H27 119.4(17) . . ?
C27 C28 C23 119.9(2) . . ?
C27 C28 H28 119.8(15) . . ?
C23 C28 H28 120.3(15) . . ?
O2 C29 Ru1 176.54(18) . . ?
Cl1 C30 Cl2 111.84(16) . . ?
Cl1 C30 H30B 110(2) . . ?
Cl2 C30 H30B 108(2) . . ?
Cl1 C30 H30A 105(3) . . ?
Cl2 C30 H30A 110(3) . . ?
H30B C30 H30A 113(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(3) . . . . ?
S1 C1 C2 C3 178.37(16) . . . . ?
C2 C1 S1 O1 -2.09(18) . . . . ?
C6 C1 S1 O1 176.08(16) . . . . ?
C2 C1 S1 C7 -114.42(16) . . . . ?
C6 C1 S1 C7 63.75(17) . . . . ?
C2 C1 S1 Ru1 137.35(13) . . . . ?
C6 C1 S1 Ru1 -44.48(19) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
S1 C1 C6 C5 -178.19(16) . . . . ?
O1 S1 C7 C8 -46.95(18) . . . . ?
C1 S1 C7 C8 61.85(17) . . . . ?
Ru1 S1 C7 C8 -173.28(15) . . . . ?
O1 S1 C7 C15 129.33(14) . . . . ?
C1 S1 C7 C15 -121.87(15) . . . . ?
Ru1 S1 C7 C15 3.00(15) . . . . ?
C15 C7 C8 C9 -2.1(3) . . . . ?
S1 C7 C8 C9 174.07(15) . . . . ?
C7 C8 C9 C10 1.8(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C12 -179.5(2) . . . . ?
C9 C10 C11 C15 -2.3(3) . . . . ?
C10 C11 C12 C13 176.97(19) . . . . ?
C15 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C15 N1 C14 C13 0.1(3) . . . . ?
Ru1 N1 C14 C13 -172.62(14) . . . . ?
C15 N1 C14 C16 -178.53(16) . . . . ?
Ru1 N1 C14 C16 8.7(2) . . . . ?
C12 C13 C14 N1 1.3(3) . . . . ?
C12 C13 C14 C16 179.85(18) . . . . ?
C14 N1 C15 C7 -179.25(16) . . . . ?
Ru1 N1 C15 C7 -6.2(2) . . . . ?
C14 N1 C15 C11 -1.6(3) . . . . ?
Ru1 N1 C15 C11 171.46(13) . . . . ?
C8 C7 C15 N1 177.92(17) . . . . ?
S1 C7 C15 N1 1.6(2) . . . . ?
C8 C7 C15 C11 0.2(3) . . . . ?
S1 C7 C15 C11 -176.07(13) . . . . ?
C10 C11 C15 N1 -175.71(17) . . . . ?
C12 C11 C15 N1 1.7(3) . . . . ?
C10 C11 C15 C7 2.0(3) . . . . ?
C12 C11 C15 C7 179.36(17) . . . . ?
N1 C14 C16 P1 -24.5(2) . . . . ?
C13 C14 C16 P1 156.84(15) . . . . ?
C17 P1 C16 C14 -97.08(15) . . . . ?
C23 P1 C16 C14 154.68(14) . . . . ?
Ru1 P1 C16 C14 26.21(15) . . . . ?
C23 P1 C17 C18 124.91(17) . . . . ?
C16 P1 C17 C18 18.36(19) . . . . ?
Ru1 P1 C17 C18 -93.45(17) . . . . ?
C23 P1 C17 C22 -58.24(18) . . . . ?
C16 P1 C17 C22 -164.79(16) . . . . ?
Ru1 P1 C17 C22 83.39(16) . . . . ?
C22 C17 C18 C19 0.5(3) . . . . ?
P1 C17 C18 C19 177.28(16) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C21 C22 C17 -0.6(3) . . . . ?
C18 C17 C22 C21 0.1(3) . . . . ?
P1 C17 C22 C21 -176.81(17) . . . . ?
C17 P1 C23 C24 114.22(18) . . . . ?
C16 P1 C23 C24 -135.29(18) . . . . ?
Ru1 P1 C23 C24 -24.1(2) . . . . ?
C17 P1 C23 C28 -67.64(18) . . . . ?
C16 P1 C23 C28 42.85(18) . . . . ?
Ru1 P1 C23 C28 154.06(14) . . . . ?
C28 C23 C24 C25 -0.9(3) . . . . ?
P1 C23 C24 C25 177.20(18) . . . . ?
C27 C26 C25 C24 0.6(4) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C26 C27 C28 C23 0.3(3) . . . . ?
C24 C23 C28 C27 0.6(3) . . . . ?
P1 C23 C28 C27 -177.53(17) . . . . ?

_refine_diff_density_max         1.233
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_x_a_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc1n5tm8
_database_code_depnum_ccdc_archive 'CCDC 1524940'
_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-09-29 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            'C48 H43 Cl2 F6 N3 O P2 Ru S'
_chemical_formula_weight         1057.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      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                   11.4078(6)
_cell_length_b                   14.0340(8)
_cell_length_c                   16.4595(9)
_cell_angle_alpha                73.1800(10)
_cell_angle_beta                 71.4470(10)
_cell_angle_gamma                66.8320(10)
_cell_volume                     2255.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.64

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_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  'Bruker Kappa APEX-Duo CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45069
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         28.712
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11590
_reflns_number_gt                9604
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0568P)²+2.0069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11590
_refine_ls_number_parameters     713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.39231(2) 0.62942(2) 0.74714(2) 0.01302(6) Uani 1 1 d . . . . .
H1 H 0.371(3) 0.478(2) 0.8249(18) 0.016 Uiso 1 1 d . U . . .
Cl1 Cl 0.36332(11) 1.17602(9) 0.96541(11) 0.0787(4) Uani 1 1 d . . . . .
O1 O 0.32418(18) 0.56045(15) 0.61659(12) 0.0238(4) Uani 1 1 d . . . . .
N1 N 0.45628(18) 0.64661(15) 0.85096(13) 0.0142(4) Uani 1 1 d . . . . .
C1 C 0.6477(2) 0.40159(19) 0.68836(16) 0.0195(5) Uani 1 1 d . . . . .
S1 S 0.61728(5) 0.52914(4) 0.70760(4) 0.01474(11) Uani 1 1 d . . . . .
F1 F -0.00474(19) 1.19905(14) 0.76207(12) 0.0387(4) Uani 1 1 d . . . . .
P1 P 0.43842(5) 0.78326(5) 0.64639(4) 0.01318(11) Uani 1 1 d . . . . .
F2 F -0.10520(16) 1.17153(14) 0.90564(12) 0.0355(4) Uani 1 1 d . . . . .
H2 H 0.729(3) 0.438(3) 0.563(2) 0.023(8) Uiso 1 1 d . . . . .
Cl2 Cl 0.28549(8) 0.99233(7) 1.05476(6) 0.04336(19) Uani 1 1 d . . . . .
N2 N 0.17253(19) 0.75966(16) 0.86972(13) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.7076(3) 0.3847(2) 0.60382(18) 0.0243(5) Uani 1 1 d . . . . .
P2 P 0.03991(7) 1.12444(5) 0.84843(4) 0.02291(14) Uani 1 1 d . . . . .
C5 C 0.6427(4) 0.2247(3) 0.7338(2) 0.0386(7) Uani 1 1 d . . . . .
H5 H 0.627(5) 0.178(4) 0.775(3) 0.066(14) Uiso 1 1 d . . . . .
F5 F 0.18591(16) 1.07862(13) 0.79196(11) 0.0325(4) Uani 1 1 d . . . . .
F4 F 0.08582(18) 1.05137(14) 0.93479(11) 0.0348(4) Uani 1 1 d . . . . .
H4 H 0.723(3) 0.145(2) 0.6400(19) 0.018(7) Uiso 1 1 d . . . . .
C4 C 0.7029(3) 0.2079(2) 0.6496(2) 0.0352(7) Uani 1 1 d . . . . .
F3 F 0.07923(17) 1.21636(13) 0.86282(12) 0.0330(4) Uani 1 1 d . . . . .
H3 H 0.775(4) 0.277(3) 0.523(2) 0.043(10) Uiso 1 1 d . . . . .
N3 N 0.09048(19) 0.68053(16) 0.82081(13) 0.0169(4) Uani 1 1 d . . . . .
C3 C 0.7337(3) 0.2870(3) 0.5846(2) 0.0326(6) Uani 1 1 d . . . . .
C6 C 0.6135(3) 0.3223(2) 0.75379(19) 0.0301(6) Uani 1 1 d . . . . .
H6 H 0.577(3) 0.334(3) 0.813(2) 0.028(8) Uiso 1 1 d . . . . .
F6 F 0.00217(17) 1.03312(13) 0.83461(11) 0.0321(4) Uani 1 1 d . . . . .
C9 C 0.8019(2) 0.4124(2) 0.90812(17) 0.0201(5) Uani 1 1 d . . . . .
H9 H 0.877(3) 0.357(2) 0.920(2) 0.022(7) Uiso 1 1 d . . . . .
C8 C 0.7669(2) 0.4236(2) 0.83031(16) 0.0179(5) Uani 1 1 d . . . . .
H8 H 0.824(3) 0.380(2) 0.791(2) 0.025(8) Uiso 1 1 d . . . . .
C7 C 0.6554(2) 0.50191(18) 0.81092(15) 0.0154(4) Uani 1 1 d . . . . .
C10 C 0.7279(2) 0.4817(2) 0.96324(16) 0.0201(5) Uani 1 1 d . . . . .
H10 H 0.749(3) 0.475(2) 1.017(2) 0.027(8) Uiso 1 1 d . . . . .
C11 C 0.6129(2) 0.56362(19) 0.94439(15) 0.0173(4) Uani 1 1 d . . . . .
C13 C 0.4235(2) 0.7143(2) 0.97856(16) 0.0203(5) Uani 1 1 d . . . . .
H13 H 0.369(3) 0.768(3) 1.013(2) 0.028(8) Uiso 1 1 d . . . . .
C12 C 0.5345(2) 0.6381(2) 0.99896(17) 0.0211(5) Uani 1 1 d . . . . .
H12 H 0.559(3) 0.632(3) 1.050(2) 0.027(8) Uiso 1 1 d . . . . .
C14 C 0.3861(2) 0.71561(18) 0.90410(15) 0.0158(4) Uani 1 1 d . . . . .
C15 C 0.5727(2) 0.57173(18) 0.86901(15) 0.0149(4) Uani 1 1 d . . . . .
C16 C 0.2639(2) 0.80080(19) 0.88222(16) 0.0173(4) Uani 1 1 d . . . . .
H16B H 0.287(3) 0.843(2) 0.833(2) 0.021 Uiso 1 1 d . U . . .
H16A H 0.221(3) 0.849(2) 0.9285(19) 0.021 Uiso 1 1 d . U . . .
C17 C 0.0422(2) 0.7836(2) 0.91382(16) 0.0200(5) Uani 1 1 d . . . . .
H17 H 0.003(3) 0.829(2) 0.9556(19) 0.019(7) Uiso 1 1 d . . . . .
C18 C -0.0099(2) 0.7337(2) 0.88360(17) 0.0216(5) Uani 1 1 d . . . . .
H18 H -0.098(3) 0.732(2) 0.897(2) 0.027(8) Uiso 1 1 d . . . . .
C19 C 0.2047(2) 0.69671(18) 0.81143(15) 0.0154(4) Uani 1 1 d . . . . .
C20 C 0.0673(2) 0.6238(2) 0.77034(15) 0.0175(5) Uani 1 1 d . . . . .
C21 C 0.0249(2) 0.6795(2) 0.69400(16) 0.0202(5) Uani 1 1 d . . . . .
C22 C -0.0010(2) 0.6251(2) 0.64660(17) 0.0228(5) Uani 1 1 d . . . . .
H22 H -0.032(3) 0.660(3) 0.593(2) 0.035(9) Uiso 1 1 d . . . . .
C23 C 0.0151(2) 0.5186(2) 0.67323(16) 0.0217(5) Uani 1 1 d . . . . .
C24 C 0.0567(2) 0.4657(2) 0.75016(16) 0.0195(5) Uani 1 1 d . . . . .
H24 H 0.063(3) 0.397(2) 0.7714(18) 0.015(7) Uiso 1 1 d . . . . .
C25 C 0.0819(2) 0.51679(19) 0.80075(16) 0.0179(5) Uani 1 1 d . . . . .
C26 C 0.0128(3) 0.7938(2) 0.66120(19) 0.0272(6) Uani 1 1 d . . . . .
H26A H 0.0993 0.7995 0.6298 0.041 Uiso 1 1 calc R U . . .
H26B H -0.0217 0.8303 0.7107 0.041 Uiso 1 1 calc R U . . .
H26C H -0.0470 0.8261 0.6217 0.041 Uiso 1 1 calc R U . . .
C27 C -0.0111(3) 0.4611(2) 0.61992(18) 0.0287(6) Uani 1 1 d . . . . .
H27A H -0.0924 0.5044 0.6009 0.043 Uiso 1 1 calc R U . . .
H27B H -0.0196 0.3939 0.6555 0.043 Uiso 1 1 calc R U . . .
H27C H 0.0619 0.4477 0.5687 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1251(3) 0.4567(2) 0.88375(17) 0.0247(5) Uani 1 1 d . . . . .
H28A H 0.2186 0.4446 0.8748 0.037 Uiso 1 1 calc R U . . .
H28B H 0.1101 0.3888 0.9004 0.037 Uiso 1 1 calc R U . . .
H28C H 0.0746 0.4977 0.9302 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3027(2) 0.89093(18) 0.60560(15) 0.0157(4) Uani 1 1 d . . . . .
C30 C 0.1884(2) 0.9368(2) 0.66482(17) 0.0192(5) Uani 1 1 d . . . . .
H30 H 0.181(3) 0.915(2) 0.723(2) 0.016(7) Uiso 1 1 d . . . . .
C31 C 0.0827(2) 1.0161(2) 0.63630(17) 0.0203(5) Uani 1 1 d . . . . .
H31 H 0.011(3) 1.043(2) 0.6779(19) 0.020(7) Uiso 1 1 d . . . . .
C32 C 0.0873(3) 1.0501(2) 0.54754(18) 0.0235(5) Uani 1 1 d . . . . .
H32 H 0.012(3) 1.105(2) 0.5286(19) 0.022(7) Uiso 1 1 d . . . . .
C33 C 0.2002(3) 1.0056(2) 0.48806(17) 0.0245(5) Uani 1 1 d . . . . .
H33 H 0.207(3) 1.029(2) 0.429(2) 0.022(7) Uiso 1 1 d . . . . .
C34 C 0.3078(2) 0.9270(2) 0.51631(16) 0.0204(5) Uani 1 1 d . . . . .
H34 H 0.385(3) 0.899(2) 0.479(2) 0.022(7) Uiso 1 1 d . . . . .
C35 C 0.5115(2) 0.84884(19) 0.68861(15) 0.0159(4) Uani 1 1 d . . . . .
C36 C 0.4597(2) 0.9560(2) 0.69204(17) 0.0202(5) Uani 1 1 d . . . . .
H36 H 0.382(3) 1.001(3) 0.671(2) 0.034(9) Uiso 1 1 d . . . . .
C37 C 0.5176(3) 0.9993(2) 0.72851(18) 0.0250(5) Uani 1 1 d . . . . .
H37 H 0.481(3) 1.072(3) 0.731(2) 0.033(9) Uiso 1 1 d . . . . .
C38 C 0.6259(3) 0.9366(2) 0.76193(18) 0.0254(5) Uani 1 1 d . . . . .
H38 H 0.663(4) 0.962(3) 0.790(2) 0.043(10) Uiso 1 1 d . . . . .
C39 C 0.6793(3) 0.8297(2) 0.75829(17) 0.0235(5) Uani 1 1 d . . . . .
H39 H 0.752(4) 0.790(3) 0.779(2) 0.039(10) Uiso 1 1 d . . . . .
C40 C 0.6224(2) 0.7865(2) 0.72170(16) 0.0186(5) Uani 1 1 d . . . . .
H40 H 0.656(3) 0.723(3) 0.716(2) 0.026(8) Uiso 1 1 d . . . . .
C41 C 0.5584(2) 0.75590(18) 0.54410(15) 0.0164(4) Uani 1 1 d . . . . .
C42 C 0.6521(2) 0.8060(2) 0.50608(17) 0.0206(5) Uani 1 1 d . . . . .
H42 H 0.663(3) 0.847(2) 0.5310(18) 0.014(7) Uiso 1 1 d . . . . .
C43 C 0.7296(3) 0.7956(2) 0.42249(17) 0.0254(5) Uani 1 1 d . . . . .
H43 H 0.793(3) 0.828(3) 0.400(2) 0.033(9) Uiso 1 1 d . . . . .
C44 C 0.7130(3) 0.7360(2) 0.37561(18) 0.0268(6) Uani 1 1 d . . . . .
H44 H 0.759(3) 0.732(2) 0.321(2) 0.018(7) Uiso 1 1 d . . . . .
C45 C 0.6221(3) 0.6843(2) 0.41311(18) 0.0280(6) Uani 1 1 d . . . . .
H45 H 0.611(3) 0.644(3) 0.383(2) 0.028(8) Uiso 1 1 d . . . . .
C46 C 0.5468(3) 0.6927(2) 0.49720(17) 0.0226(5) Uani 1 1 d . . . . .
H46 H 0.482(3) 0.658(3) 0.522(2) 0.031(8) Uiso 1 1 d . . . . .
C47 C 0.3452(2) 0.59064(19) 0.66697(16) 0.0177(5) Uani 1 1 d . . . . .
C48 C 0.3521(4) 1.0601(3) 0.9524(3) 0.0457(8) Uani 1 1 d . . . . .
H48A H 0.445(4) 1.007(3) 0.930(2) 0.045(10) Uiso 1 1 d . . . . .
H48B H 0.299(4) 1.078(3) 0.913(3) 0.057(12) Uiso 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 C47 1.850(2) . ?
Ru1 C19 2.034(2) . ?
Ru1 N1 2.1637(19) . ?
Ru1 S1 2.3698(6) . ?
Ru1 P1 2.4402(6) . ?
Cl1 C48 1.759(4) . ?
O1 C47 1.155(3) . ?
N1 C14 1.334(3) . ?
N1 C15 1.388(3) . ?
C1 C2 1.385(4) . ?
C1 C6 1.390(4) . ?
C1 S1 1.787(2) . ?
S1 C7 1.786(2) . ?
F1 P2 1.5987(19) . ?
P1 C41 1.830(2) . ?
P1 C29 1.834(2) . ?
P1 C35 1.835(2) . ?
F2 P2 1.6034(17) . ?
Cl2 C48 1.774(4) . ?
N2 C19 1.359(3) . ?
N2 C17 1.382(3) . ?
N2 C16 1.463(3) . ?
C2 C3 1.392(4) . ?
C2 H2 0.91(3) . ?
P2 F6 1.5952(18) . ?
P2 F4 1.5981(18) . ?
P2 F5 1.6029(17) . ?
P2 F3 1.6191(18) . ?
C5 C4 1.379(5) . ?
C5 C6 1.388(4) . ?
C5 H5 0.83(5) . ?
C4 C3 1.371(5) . ?
C4 H4 0.87(3) . ?
N3 C19 1.364(3) . ?
N3 C18 1.399(3) . ?
N3 C20 1.444(3) . ?
C3 H3 0.99(4) . ?
C6 H6 0.96(3) . ?
C9 C10 1.363(4) . ?
C9 C8 1.408(3) . ?
C9 H9 0.93(3) . ?
C8 C7 1.372(3) . ?
C8 H8 0.94(3) . ?
C7 C15 1.416(3) . ?
C10 C11 1.416(3) . ?
C10 H10 0.96(3) . ?
C11 C12 1.413(3) . ?
C11 C15 1.415(3) . ?
C13 C12 1.363(4) . ?
C13 C14 1.414(3) . ?
C13 H13 0.96(3) . ?
C12 H12 0.93(3) . ?
C14 C16 1.504(3) . ?
C16 H16B 0.89(3) . ?
C16 H16A 1.04(3) . ?
C17 C18 1.345(4) . ?
C17 H17 0.95(3) . ?
C18 H18 0.97(3) . ?
C20 C21 1.394(3) . ?
C20 C25 1.398(3) . ?
C21 C22 1.395(4) . ?
C21 C26 1.502(4) . ?
C22 C23 1.384(4) . ?
C22 H22 0.97(4) . ?
C23 C24 1.393(3) . ?
C23 C27 1.509(4) . ?
C24 C25 1.397(3) . ?
C24 H24 0.91(3) . ?
C25 C28 1.501(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.399(3) . ?
C29 C30 1.399(3) . ?
C30 C31 1.384(3) . ?
C30 H30 0.90(3) . ?
C31 C32 1.390(4) . ?
C31 H31 0.91(3) . ?
C32 C33 1.388(4) . ?
C32 H32 0.97(3) . ?
C33 C34 1.392(3) . ?
C33 H33 0.92(3) . ?
C34 H34 0.91(3) . ?
C35 C36 1.394(3) . ?
C35 C40 1.398(3) . ?
C36 C37 1.395(4) . ?
C36 H36 0.97(3) . ?
C37 C38 1.378(4) . ?
C37 H37 0.95(3) . ?
C38 C39 1.390(4) . ?
C38 H38 0.92(4) . ?
C39 C40 1.386(4) . ?
C39 H39 0.91(4) . ?
C40 H40 0.83(3) . ?
C41 C42 1.392(3) . ?
C41 C46 1.398(3) . ?
C42 C43 1.392(4) . ?
C42 H42 0.86(3) . ?
C43 C44 1.386(4) . ?
C43 H43 0.92(3) . ?
C44 C45 1.381(4) . ?
C44 H44 0.89(3) . ?
C45 C46 1.388(4) . ?
C45 H45 0.92(3) . ?
C46 H46 0.96(3) . ?
C48 H48A 1.05(4) . ?
C48 H48B 0.95(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C47 Ru1 C19 94.74(10) . . ?
C47 Ru1 N1 170.25(9) . . ?
C19 Ru1 N1 87.84(8) . . ?
C47 Ru1 S1 94.36(7) . . ?
C19 Ru1 S1 165.77(7) . . ?
N1 Ru1 S1 81.43(5) . . ?
C47 Ru1 P1 94.31(7) . . ?
C19 Ru1 P1 101.03(7) . . ?
N1 Ru1 P1 94.41(5) . . ?
S1 Ru1 P1 89.15(2) . . ?
C14 N1 C15 118.14(19) . . ?
C14 N1 Ru1 124.95(15) . . ?
C15 N1 Ru1 116.48(15) . . ?
C2 C1 C6 120.7(2) . . ?
C2 C1 S1 116.6(2) . . ?
C6 C1 S1 122.7(2) . . ?
C7 S1 C1 103.84(11) . . ?
C7 S1 Ru1 98.12(8) . . ?
C1 S1 Ru1 114.42(8) . . ?
C41 P1 C29 101.09(11) . . ?
C41 P1 C35 101.71(11) . . ?
C29 P1 C35 104.23(11) . . ?
C41 P1 Ru1 115.10(8) . . ?
C29 P1 Ru1 118.25(8) . . ?
C35 P1 Ru1 114.27(8) . . ?
C19 N2 C17 112.4(2) . . ?
C19 N2 C16 123.95(19) . . ?
C17 N2 C16 123.7(2) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2 118.2(19) . . ?
C3 C2 H2 122.4(19) . . ?
F6 P2 F4 90.39(10) . . ?
F6 P2 F1 90.68(10) . . ?
F4 P2 F1 178.91(11) . . ?
F6 P2 F2 90.62(9) . . ?
F4 P2 F2 90.04(10) . . ?
F1 P2 F2 90.18(10) . . ?
F6 P2 F5 90.42(9) . . ?
F4 P2 F5 89.64(10) . . ?
F1 P2 F5 90.12(10) . . ?
F2 P2 F5 178.92(10) . . ?
F6 P2 F3 179.51(11) . . ?
F4 P2 F3 89.19(10) . . ?
F1 P2 F3 89.74(10) . . ?
F2 P2 F3 89.65(9) . . ?
F5 P2 F3 89.31(9) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 123(3) . . ?
C6 C5 H5 117(3) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 122(2) . . ?
C5 C4 H4 117(2) . . ?
C19 N3 C18 111.0(2) . . ?
C19 N3 C20 126.8(2) . . ?
C18 N3 C20 122.0(2) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 122(2) . . ?
C2 C3 H3 118(2) . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 H6 121.1(19) . . ?
C1 C6 H6 119.5(19) . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 121.7(19) . . ?
C8 C9 H9 118.0(19) . . ?
C7 C8 C9 120.3(2) . . ?
C7 C8 H8 120.9(19) . . ?
C9 C8 H8 118.7(19) . . ?
C8 C7 C15 120.8(2) . . ?
C8 C7 S1 121.84(18) . . ?
C15 C7 S1 117.02(17) . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 121.9(19) . . ?
C11 C10 H10 117.6(19) . . ?
C12 C11 C15 118.0(2) . . ?
C12 C11 C10 122.4(2) . . ?
C15 C11 C10 119.7(2) . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13 122.6(19) . . ?
C14 C13 H13 118.2(19) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 122(2) . . ?
C11 C12 H12 118(2) . . ?
N1 C14 C13 123.0(2) . . ?
N1 C14 C16 118.5(2) . . ?
C13 C14 C16 118.5(2) . . ?
N1 C15 C11 121.6(2) . . ?
N1 C15 C7 120.2(2) . . ?
C11 C15 C7 118.2(2) . . ?
N2 C16 C14 113.1(2) . . ?
N2 C16 H16B 107.7(19) . . ?
C14 C16 H16B 108.5(19) . . ?
N2 C16 H16A 113.1(16) . . ?
C14 C16 H16A 109.6(16) . . ?
H16B C16 H16A 104(2) . . ?
C18 C17 N2 106.3(2) . . ?
C18 C17 H17 130.6(18) . . ?
N2 C17 H17 123.1(18) . . ?
C17 C18 N3 106.8(2) . . ?
C17 C18 H18 131.6(19) . . ?
N3 C18 H18 121.5(19) . . ?
N2 C19 N3 103.52(19) . . ?
N2 C19 Ru1 123.15(16) . . ?
N3 C19 Ru1 132.50(17) . . ?
C21 C20 C25 121.9(2) . . ?
C21 C20 N3 118.3(2) . . ?
C25 C20 N3 119.7(2) . . ?
C20 C21 C22 118.2(2) . . ?
C20 C21 C26 121.2(2) . . ?
C22 C21 C26 120.5(2) . . ?
C23 C22 C21 121.8(2) . . ?
C23 C22 H22 117(2) . . ?
C21 C22 H22 122(2) . . ?
C22 C23 C24 118.4(2) . . ?
C22 C23 C27 120.8(2) . . ?
C24 C23 C27 120.8(2) . . ?
C23 C24 C25 122.1(2) . . ?
C23 C24 H24 120.6(18) . . ?
C25 C24 H24 117.2(18) . . ?
C24 C25 C20 117.6(2) . . ?
C24 C25 C28 120.2(2) . . ?
C20 C25 C28 122.3(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 118.4(2) . . ?
C34 C29 P1 121.97(18) . . ?
C30 C29 P1 119.61(18) . . ?
C31 C30 C29 121.2(2) . . ?
C31 C30 H30 117.9(18) . . ?
C29 C30 H30 121.0(18) . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 117.4(19) . . ?
C32 C31 H31 122.5(19) . . ?
C33 C32 C31 119.3(2) . . ?
C33 C32 H32 121.5(18) . . ?
C31 C32 H32 119.2(18) . . ?
C32 C33 C34 120.8(2) . . ?
C32 C33 H33 121.0(19) . . ?
C34 C33 H33 118.1(19) . . ?
C33 C34 C29 120.2(2) . . ?
C33 C34 H34 123.0(19) . . ?
C29 C34 H34 116.8(19) . . ?
C36 C35 C40 118.8(2) . . ?
C36 C35 P1 123.49(18) . . ?
C40 C35 P1 117.69(18) . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 121(2) . . ?
C37 C36 H36 119(2) . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 H37 120(2) . . ?
C36 C37 H37 119(2) . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 H38 122(2) . . ?
C39 C38 H38 118(2) . . ?
C40 C39 C38 119.7(2) . . ?
C40 C39 H39 122(2) . . ?
C38 C39 H39 119(2) . . ?
C39 C40 C35 120.9(2) . . ?
C39 C40 H40 121(2) . . ?
C35 C40 H40 118(2) . . ?
C42 C41 C46 118.3(2) . . ?
C42 C41 P1 121.89(19) . . ?
C46 C41 P1 119.33(18) . . ?
C41 C42 C43 120.7(2) . . ?
C41 C42 H42 122.8(19) . . ?
C43 C42 H42 116.4(19) . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43 121(2) . . ?
C42 C43 H43 118(2) . . ?
C45 C44 C43 119.8(2) . . ?
C45 C44 H44 119.4(19) . . ?
C43 C44 H44 120.7(19) . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 121(2) . . ?
C46 C45 H45 119(2) . . ?
C45 C46 C41 120.8(2) . . ?
C45 C46 H46 119.1(19) . . ?
C41 C46 H46 120.0(19) . . ?
O1 C47 Ru1 175.1(2) . . ?
Cl1 C48 Cl2 110.0(2) . . ?
Cl1 C48 H48A 112(2) . . ?
Cl2 C48 H48A 105(2) . . ?
Cl1 C48 H48B 109(3) . . ?
Cl2 C48 H48B 111(3) . . ?
H48A C48 H48B 110(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 S1 C7 -139.9(2) . . . . ?
C6 C1 S1 C7 40.3(3) . . . . ?
C2 C1 S1 Ru1 114.37(18) . . . . ?
C6 C1 S1 Ru1 -65.5(2) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
S1 C1 C2 C3 -179.9(2) . . . . ?
C6 C5 C4 C3 -0.5(5) . . . . ?
C5 C4 C3 C2 1.9(5) . . . . ?
C1 C2 C3 C4 -1.6(4) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
S1 C1 C6 C5 -178.8(2) . . . . ?
C10 C9 C8 C7 -2.5(4) . . . . ?
C9 C8 C7 C15 -0.8(4) . . . . ?
C9 C8 C7 S1 172.45(19) . . . . ?
C1 S1 C7 C8 45.7(2) . . . . ?
Ru1 S1 C7 C8 163.45(19) . . . . ?
C1 S1 C7 C15 -140.75(18) . . . . ?
Ru1 S1 C7 C15 -23.02(18) . . . . ?
C8 C9 C10 C11 2.1(4) . . . . ?
C9 C10 C11 C12 -179.0(2) . . . . ?
C9 C10 C11 C15 1.7(4) . . . . ?
C14 C13 C12 C11 2.0(4) . . . . ?
C15 C11 C12 C13 0.4(4) . . . . ?
C10 C11 C12 C13 -178.9(2) . . . . ?
C15 N1 C14 C13 -1.4(3) . . . . ?
Ru1 N1 C14 C13 170.81(18) . . . . ?
C15 N1 C14 C16 176.6(2) . . . . ?
Ru1 N1 C14 C16 -11.2(3) . . . . ?
C12 C13 C14 N1 -1.6(4) . . . . ?
C12 C13 C14 C16 -179.5(2) . . . . ?
C14 N1 C15 C11 3.9(3) . . . . ?
Ru1 N1 C15 C11 -168.97(17) . . . . ?
C14 N1 C15 C7 -175.3(2) . . . . ?
Ru1 N1 C15 C7 11.9(3) . . . . ?
C12 C11 C15 N1 -3.4(3) . . . . ?
C10 C11 C15 N1 175.9(2) . . . . ?
C12 C11 C15 C7 175.8(2) . . . . ?
C10 C11 C15 C7 -5.0(3) . . . . ?
C8 C7 C15 N1 -176.3(2) . . . . ?
S1 C7 C15 N1 10.1(3) . . . . ?
C8 C7 C15 C11 4.5(3) . . . . ?
S1 C7 C15 C11 -169.06(17) . . . . ?
C19 N2 C16 C14 -56.1(3) . . . . ?
C17 N2 C16 C14 126.3(2) . . . . ?
N1 C14 C16 N2 54.0(3) . . . . ?
C13 C14 C16 N2 -127.9(2) . . . . ?
C19 N2 C17 C18 0.7(3) . . . . ?
C16 N2 C17 C18 178.5(2) . . . . ?
N2 C17 C18 N3 -0.4(3) . . . . ?
C19 N3 C18 C17 0.0(3) . . . . ?
C20 N3 C18 C17 -175.9(2) . . . . ?
C17 N2 C19 N3 -0.7(3) . . . . ?
C16 N2 C19 N3 -178.5(2) . . . . ?
C17 N2 C19 Ru1 -171.38(17) . . . . ?
C16 N2 C19 Ru1 10.8(3) . . . . ?
C18 N3 C19 N2 0.4(3) . . . . ?
C20 N3 C19 N2 176.0(2) . . . . ?
C18 N3 C19 Ru1 169.86(19) . . . . ?
C20 N3 C19 Ru1 -14.5(4) . . . . ?
C19 N3 C20 C21 -88.9(3) . . . . ?
C18 N3 C20 C21 86.2(3) . . . . ?
C19 N3 C20 C25 93.9(3) . . . . ?
C18 N3 C20 C25 -90.9(3) . . . . ?
C25 C20 C21 C22 -1.2(3) . . . . ?
N3 C20 C21 C22 -178.2(2) . . . . ?
C25 C20 C21 C26 -178.5(2) . . . . ?
N3 C20 C21 C26 4.4(3) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C26 C21 C22 C23 177.0(2) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C21 C22 C23 C27 -178.8(2) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C27 C23 C24 C25 179.9(2) . . . . ?
C23 C24 C25 C20 -1.7(3) . . . . ?
C23 C24 C25 C28 179.3(2) . . . . ?
C21 C20 C25 C24 2.2(3) . . . . ?
N3 C20 C25 C24 179.2(2) . . . . ?
C21 C20 C25 C28 -178.8(2) . . . . ?
N3 C20 C25 C28 -1.8(3) . . . . ?
C41 P1 C29 C34 2.8(2) . . . . ?
C35 P1 C29 C34 108.0(2) . . . . ?
Ru1 P1 C29 C34 -123.84(19) . . . . ?
C41 P1 C29 C30 -179.35(19) . . . . ?
C35 P1 C29 C30 -74.1(2) . . . . ?
Ru1 P1 C29 C30 54.0(2) . . . . ?
C34 C29 C30 C31 -0.2(4) . . . . ?
P1 C29 C30 C31 -178.18(19) . . . . ?
C29 C30 C31 C32 1.6(4) . . . . ?
C30 C31 C32 C33 -1.8(4) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C32 C33 C34 C29 0.7(4) . . . . ?
C30 C29 C34 C33 -0.9(4) . . . . ?
P1 C29 C34 C33 177.0(2) . . . . ?
C41 P1 C35 C36 109.5(2) . . . . ?
C29 P1 C35 C36 4.7(2) . . . . ?
Ru1 P1 C35 C36 -125.86(19) . . . . ?
C41 P1 C35 C40 -72.8(2) . . . . ?
C29 P1 C35 C40 -177.61(18) . . . . ?
Ru1 P1 C35 C40 51.8(2) . . . . ?
C40 C35 C36 C37 -0.4(4) . . . . ?
P1 C35 C36 C37 177.2(2) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C36 C37 C38 C39 0.9(4) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C38 C39 C40 C35 -0.3(4) . . . . ?
C36 C35 C40 C39 0.8(4) . . . . ?
P1 C35 C40 C39 -177.03(19) . . . . ?
C29 P1 C41 C42 91.0(2) . . . . ?
C35 P1 C41 C42 -16.3(2) . . . . ?
Ru1 P1 C41 C42 -140.39(18) . . . . ?
C29 P1 C41 C46 -81.3(2) . . . . ?
C35 P1 C41 C46 171.4(2) . . . . ?
Ru1 P1 C41 C46 47.3(2) . . . . ?
C46 C41 C42 C43 1.7(4) . . . . ?
P1 C41 C42 C43 -170.7(2) . . . . ?
C41 C42 C43 C44 0.9(4) . . . . ?
C42 C43 C44 C45 -2.0(4) . . . . ?
C43 C44 C45 C46 0.6(4) . . . . ?
C44 C45 C46 C41 2.1(4) . . . . ?
C42 C41 C46 C45 -3.2(4) . . . . ?
P1 C41 C46 C45 169.4(2) . . . . ?

_refine_diff_density_max         1.612
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_x_a_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc1n5tl7
_database_code_depnum_ccdc_archive 'CCDC 1524939'
_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-09-29 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            'C30 H25 Cl3 N O2 P Ru S'
_chemical_formula_weight         701.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.8682(16)
_cell_length_b                   16.3946(19)
_cell_length_c                   13.6191(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.143(3)
_cell_angle_gamma                90
_cell_volume                     2868.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8616
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.37

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.985
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_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  'Bruker Kappa APEX-Duo CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46120
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         28.805
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7433
_reflns_number_gt                5861
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0320P)²+2.5445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7433
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.61328(2) 0.61414(2) 0.33913(2) 0.01060(5) Uani 1 1 d . . . . .
H1 H 0.577(2) 0.6416(19) 0.443(2) 0.028(8) Uiso 1 1 d . . . . .
Cl1 Cl 0.66822(4) 0.59278(4) 0.16630(4) 0.01507(12) Uani 1 1 d . . . . .
O1 O 0.85856(13) 0.54630(10) 0.36658(12) 0.0161(3) Uani 1 1 d . . . . .
N1 N 0.66098(15) 0.73605(12) 0.31438(14) 0.0123(4) Uani 1 1 d . . . . .
C1 C 0.79063(18) 0.58228(15) 0.53833(17) 0.0140(5) Uani 1 1 d . . . . .
S1 S 0.77785(4) 0.59949(4) 0.40737(4) 0.01187(11) Uani 1 1 d . . . . .
P1 P 0.45632(4) 0.66556(4) 0.28129(4) 0.01166(12) Uani 1 1 d . . . . .
C3 C 0.8841(2) 0.51711(17) 0.67353(19) 0.0213(5) Uani 1 1 d . . . . .
H3 H 0.940(3) 0.485(2) 0.694(2) 0.037(9) Uiso 1 1 d . . . . .
Cl3 Cl 0.99677(6) 0.73989(5) 0.14620(7) 0.03920(19) Uani 1 1 d . . . . .
C2 C 0.87309(19) 0.53412(16) 0.57324(19) 0.0179(5) Uani 1 1 d . . . . .
O2 O 0.53083(15) 0.44791(12) 0.38666(15) 0.0283(4) Uani 1 1 d . . . . .
H2 H 0.919(2) 0.5098(19) 0.525(2) 0.023(8) Uiso 1 1 d . . . . .
Cl2 Cl 0.96739(5) 0.56576(4) 0.10124(5) 0.02839(15) Uani 1 1 d . . . . .
C5 C 0.7317(2) 0.59684(18) 0.70095(19) 0.0227(6) Uani 1 1 d . . . . .
H5 H 0.684(2) 0.6181(18) 0.744(2) 0.024(8) Uiso 1 1 d . . . . .
C4 C 0.8132(2) 0.54787(17) 0.73680(19) 0.0223(5) Uani 1 1 d . . . . .
H4 H 0.823(2) 0.5329(18) 0.806(2) 0.020(7) Uiso 1 1 d . . . . .
C6 C 0.71935(19) 0.61465(16) 0.60094(18) 0.0178(5) Uani 1 1 d . . . . .
H6 H 0.662(2) 0.6454(18) 0.577(2) 0.017(7) Uiso 1 1 d . . . . .
C7 C 0.82400(18) 0.70268(15) 0.40037(16) 0.0129(4) Uani 1 1 d . . . . .
C8 C 0.92242(19) 0.72360(17) 0.43572(19) 0.0189(5) Uani 1 1 d . . . . .
H8 H 0.967(2) 0.6848(19) 0.472(2) 0.022(8) Uiso 1 1 d . . . . .
C9 C 0.9599(2) 0.80319(17) 0.4214(2) 0.0229(6) Uani 1 1 d . . . . .
H9 H 1.025(2) 0.8155(19) 0.447(2) 0.023(8) Uiso 1 1 d . . . . .
C12 C 0.7316(2) 0.89452(16) 0.27978(18) 0.0183(5) Uani 1 1 d . . . . .
H12 H 0.755(2) 0.9466(17) 0.2683(18) 0.009(6) Uiso 1 1 d . . . . .
C11 C 0.79766(19) 0.83864(15) 0.33211(18) 0.0167(5) Uani 1 1 d . . . . .
C10 C 0.8987(2) 0.85933(17) 0.3709(2) 0.0206(5) Uani 1 1 d . . . . .
H10 H 0.923(2) 0.9096(19) 0.360(2) 0.021(8) Uiso 1 1 d . . . . .
C13 C 0.6348(2) 0.86988(16) 0.24634(18) 0.0172(5) Uani 1 1 d . . . . .
H13 H 0.595(2) 0.9025(19) 0.212(2) 0.022(8) Uiso 1 1 d . . . . .
C14 C 0.60129(18) 0.78937(14) 0.26367(16) 0.0129(4) Uani 1 1 d . . . . .
C15 C 0.75924(18) 0.75955(15) 0.34883(17) 0.0142(5) Uani 1 1 d . . . . .
C16 C 0.49877(18) 0.75938(15) 0.22009(17) 0.0144(5) Uani 1 1 d . . . . .
H16B H 0.508(2) 0.7403(16) 0.154(2) 0.013(7) Uiso 1 1 d . . . . .
H16A H 0.443(2) 0.8019(17) 0.2147(19) 0.013(7) Uiso 1 1 d . . . . .
C17 C 0.37536(17) 0.61650(15) 0.18530(16) 0.0136(4) Uani 1 1 d . . . . .
C18 C 0.28345(19) 0.65320(16) 0.14797(18) 0.0172(5) Uani 1 1 d . . . . .
H18 H 0.260(2) 0.7027(17) 0.1761(19) 0.013(7) Uiso 1 1 d . . . . .
C19 C 0.22687(19) 0.61763(17) 0.06933(18) 0.0192(5) Uani 1 1 d . . . . .
H19 H 0.164(2) 0.6408(19) 0.043(2) 0.023(8) Uiso 1 1 d . . . . .
C20 C 0.2610(2) 0.54532(17) 0.02856(18) 0.0195(5) Uani 1 1 d . . . . .
H20 H 0.225(2) 0.5203(18) -0.026(2) 0.019(7) Uiso 1 1 d . . . . .
C21 C 0.3513(2) 0.50869(17) 0.06611(18) 0.0198(5) Uani 1 1 d . . . . .
H21 H 0.378(2) 0.4612(18) 0.035(2) 0.019(7) Uiso 1 1 d . . . . .
C22 C 0.40886(19) 0.54395(16) 0.14403(18) 0.0162(5) Uani 1 1 d . . . . .
H22 H 0.473(2) 0.5209(17) 0.1682(19) 0.013(7) Uiso 1 1 d . . . . .
C23 C 0.36524(17) 0.69580(15) 0.37177(16) 0.0141(5) Uani 1 1 d . . . . .
C24 C 0.3495(2) 0.77663(16) 0.39799(18) 0.0177(5) Uani 1 1 d . . . . .
H24 H 0.391(2) 0.8230(19) 0.370(2) 0.027(8) Uiso 1 1 d . . . . .
C25 C 0.2811(2) 0.79516(17) 0.47093(19) 0.0220(5) Uani 1 1 d . . . . .
H25 H 0.271(2) 0.850(2) 0.491(2) 0.026(8) Uiso 1 1 d . . . . .
C26 C 0.2303(2) 0.73398(17) 0.51840(19) 0.0205(5) Uani 1 1 d . . . . .
H26 H 0.190(2) 0.7485(18) 0.571(2) 0.021(8) Uiso 1 1 d . . . . .
C27 C 0.2466(2) 0.65330(18) 0.4929(2) 0.0257(6) Uani 1 1 d . . . . .
H27 H 0.214(2) 0.6126(19) 0.523(2) 0.024(8) Uiso 1 1 d . . . . .
C28 C 0.3134(2) 0.63389(17) 0.4197(2) 0.0230(6) Uani 1 1 d . . . . .
H28 H 0.320(2) 0.5801(19) 0.403(2) 0.017(7) Uiso 1 1 d . . . . .
C29 C 0.56392(18) 0.51061(16) 0.36767(17) 0.0164(5) Uani 1 1 d . . . . .
C30 C 0.9358(2) 0.64827(18) 0.1782(2) 0.0260(6) Uani 1 1 d . . . . .
H30B H 0.962(3) 0.634(2) 0.247(3) 0.053(11) Uiso 1 1 d . . . . .
H30A H 0.870(2) 0.6550(18) 0.167(2) 0.017(7) Uiso 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 C29 1.861(3) . ?
Ru1 N1 2.123(2) . ?
Ru1 S1 2.2782(6) . ?
Ru1 P1 2.2883(7) . ?
Ru1 Cl1 2.5189(6) . ?
Ru1 H1 1.58(3) . ?
O1 S1 1.4869(17) . ?
N1 C14 1.331(3) . ?
N1 C15 1.379(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.391(3) . ?
C1 S1 1.804(2) . ?
S1 C7 1.797(2) . ?
P1 C17 1.814(2) . ?
P1 C23 1.816(2) . ?
P1 C16 1.846(2) . ?
C3 C4 1.384(4) . ?
C3 C2 1.394(4) . ?
C3 H3 0.93(4) . ?
Cl3 C30 1.761(3) . ?
C2 H2 0.99(3) . ?
O2 C29 1.148(3) . ?
Cl2 C30 1.773(3) . ?
C5 C4 1.388(4) . ?
C5 C6 1.394(3) . ?
C5 H5 0.94(3) . ?
C4 H4 0.97(3) . ?
C6 H6 0.94(3) . ?
C7 C8 1.374(3) . ?
C7 C15 1.412(3) . ?
C8 C9 1.408(4) . ?
C8 H8 0.97(3) . ?
C9 C10 1.371(4) . ?
C9 H9 0.91(3) . ?
C12 C13 1.363(4) . ?
C12 C11 1.415(4) . ?
C12 H12 0.92(3) . ?
C11 C15 1.411(3) . ?
C11 C10 1.418(4) . ?
C10 H10 0.90(3) . ?
C13 C14 1.413(3) . ?
C13 H13 0.86(3) . ?
C14 C16 1.500(3) . ?
C16 H16B 0.97(3) . ?
C16 H16A 1.00(3) . ?
C17 C22 1.394(3) . ?
C17 C18 1.398(3) . ?
C18 C19 1.390(3) . ?
C18 H18 0.95(3) . ?
C19 C20 1.390(4) . ?
C19 H19 0.95(3) . ?
C20 C21 1.382(4) . ?
C20 H20 0.95(3) . ?
C21 C22 1.386(3) . ?
C21 H21 0.96(3) . ?
C22 H22 0.95(3) . ?
C23 C24 1.390(3) . ?
C23 C28 1.396(4) . ?
C24 C25 1.396(3) . ?
C24 H24 1.01(3) . ?
C25 C26 1.378(4) . ?
C25 H25 0.95(3) . ?
C26 C27 1.387(4) . ?
C26 H26 0.94(3) . ?
C27 C28 1.388(4) . ?
C27 H27 0.90(3) . ?
C28 H28 0.92(3) . ?
C30 H30B 1.00(4) . ?
C30 H30A 0.86(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Ru1 N1 175.42(9) . . ?
C29 Ru1 S1 97.99(8) . . ?
N1 Ru1 S1 83.89(6) . . ?
C29 Ru1 P1 95.91(8) . . ?
N1 Ru1 P1 81.72(6) . . ?
S1 Ru1 P1 164.25(2) . . ?
C29 Ru1 Cl1 100.66(7) . . ?
N1 Ru1 Cl1 83.34(5) . . ?
S1 Ru1 Cl1 93.69(2) . . ?
P1 Ru1 Cl1 90.99(2) . . ?
C29 Ru1 H1 87.3(11) . . ?
N1 Ru1 H1 88.6(11) . . ?
S1 Ru1 H1 88.6(11) . . ?
P1 Ru1 H1 84.7(11) . . ?
Cl1 Ru1 H1 171.3(11) . . ?
C14 N1 C15 119.0(2) . . ?
C14 N1 Ru1 122.46(16) . . ?
C15 N1 Ru1 118.47(16) . . ?
C2 C1 C6 121.7(2) . . ?
C2 C1 S1 117.06(18) . . ?
C6 C1 S1 121.24(19) . . ?
O1 S1 C7 107.01(10) . . ?
O1 S1 C1 104.47(11) . . ?
C7 S1 C1 100.79(11) . . ?
O1 S1 Ru1 124.20(7) . . ?
C7 S1 Ru1 100.46(8) . . ?
C1 S1 Ru1 116.87(8) . . ?
C17 P1 C23 104.10(11) . . ?
C17 P1 C16 102.50(11) . . ?
C23 P1 C16 107.27(11) . . ?
C17 P1 Ru1 123.08(8) . . ?
C23 P1 Ru1 117.22(8) . . ?
C16 P1 Ru1 100.66(8) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 123(2) . . ?
C2 C3 H3 117(2) . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2 118.6(17) . . ?
C3 C2 H2 122.2(17) . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 120.3(19) . . ?
C6 C5 H5 119.2(19) . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 117.1(17) . . ?
C5 C4 H4 122.7(17) . . ?
C1 C6 C5 118.4(2) . . ?
C1 C6 H6 121.7(17) . . ?
C5 C6 H6 119.9(17) . . ?
C8 C7 C15 121.1(2) . . ?
C8 C7 S1 121.17(19) . . ?
C15 C7 S1 117.41(17) . . ?
C7 C8 C9 119.9(2) . . ?
C7 C8 H8 121.2(18) . . ?
C9 C8 H8 118.8(18) . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 122(2) . . ?
C8 C9 H9 118(2) . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 121.3(16) . . ?
C11 C12 H12 119.5(16) . . ?
C15 C11 C12 118.0(2) . . ?
C15 C11 C10 118.8(2) . . ?
C12 C11 C10 123.1(2) . . ?
C9 C10 C11 121.1(2) . . ?
C9 C10 H10 120.0(19) . . ?
C11 C10 H10 118.9(19) . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 120(2) . . ?
C14 C13 H13 119(2) . . ?
N1 C14 C13 121.8(2) . . ?
N1 C14 C16 117.4(2) . . ?
C13 C14 C16 120.7(2) . . ?
N1 C15 C11 121.7(2) . . ?
N1 C15 C7 119.3(2) . . ?
C11 C15 C7 119.0(2) . . ?
C14 C16 P1 111.72(17) . . ?
C14 C16 H16B 109.0(16) . . ?
P1 C16 H16B 101.8(16) . . ?
C14 C16 H16A 114.3(16) . . ?
P1 C16 H16A 112.7(15) . . ?
H16B C16 H16A 106(2) . . ?
C22 C17 C18 119.7(2) . . ?
C22 C17 P1 119.39(18) . . ?
C18 C17 P1 120.81(19) . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.3(16) . . ?
C17 C18 H18 119.9(16) . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 121.5(18) . . ?
C20 C19 H19 118.4(18) . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 117.8(17) . . ?
C19 C20 H20 122.2(17) . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 120.5(17) . . ?
C22 C21 H21 118.9(17) . . ?
C21 C22 C17 120.0(2) . . ?
C21 C22 H22 121.1(17) . . ?
C17 C22 H22 118.8(17) . . ?
C24 C23 C28 119.5(2) . . ?
C24 C23 P1 122.91(18) . . ?
C28 C23 P1 117.49(19) . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 122.1(17) . . ?
C25 C24 H24 117.9(17) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 118.5(19) . . ?
C24 C25 H25 120.8(19) . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 118.0(18) . . ?
C27 C26 H26 122.2(18) . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 121(2) . . ?
C28 C27 H27 119(2) . . ?
C27 C28 C23 120.0(2) . . ?
C27 C28 H28 118.0(18) . . ?
C23 C28 H28 121.9(18) . . ?
O2 C29 Ru1 177.8(2) . . ?
Cl3 C30 Cl2 112.61(15) . . ?
Cl3 C30 H30B 108(2) . . ?
Cl2 C30 H30B 107(2) . . ?
Cl3 C30 H30A 107(2) . . ?
Cl2 C30 H30A 105(2) . . ?
H30B C30 H30A 118(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 S1 O1 6.3(2) . . . . ?
C6 C1 S1 O1 -172.4(2) . . . . ?
C2 C1 S1 C7 -104.6(2) . . . . ?
C6 C1 S1 C7 76.7(2) . . . . ?
C2 C1 S1 Ru1 147.73(17) . . . . ?
C6 C1 S1 Ru1 -31.0(2) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
S1 C1 C2 C3 -178.0(2) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C6 C5 C4 C3 0.9(4) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
S1 C1 C6 C5 177.9(2) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
O1 S1 C7 C8 -50.2(2) . . . . ?
C1 S1 C7 C8 58.7(2) . . . . ?
Ru1 S1 C7 C8 178.92(18) . . . . ?
O1 S1 C7 C15 123.81(18) . . . . ?
C1 S1 C7 C15 -127.27(18) . . . . ?
Ru1 S1 C7 C15 -7.06(18) . . . . ?
C15 C7 C8 C9 0.5(4) . . . . ?
S1 C7 C8 C9 174.30(19) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C13 C12 C11 C15 -1.0(3) . . . . ?
C13 C12 C11 C10 -178.9(2) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C15 C11 C10 C9 2.0(4) . . . . ?
C12 C11 C10 C9 179.8(2) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C15 N1 C14 C13 -1.6(3) . . . . ?
Ru1 N1 C14 C13 -178.88(16) . . . . ?
C15 N1 C14 C16 174.86(19) . . . . ?
Ru1 N1 C14 C16 -2.4(3) . . . . ?
C12 C13 C14 N1 1.5(4) . . . . ?
C12 C13 C14 C16 -174.8(2) . . . . ?
C14 N1 C15 C11 0.3(3) . . . . ?
Ru1 N1 C15 C11 177.72(17) . . . . ?
C14 N1 C15 C7 -178.3(2) . . . . ?
Ru1 N1 C15 C7 -0.9(3) . . . . ?
C12 C11 C15 N1 1.0(3) . . . . ?
C10 C11 C15 N1 178.9(2) . . . . ?
C12 C11 C15 C7 179.6(2) . . . . ?
C10 C11 C15 C7 -2.4(3) . . . . ?
C8 C7 C15 N1 179.9(2) . . . . ?
S1 C7 C15 N1 5.9(3) . . . . ?
C8 C7 C15 C11 1.2(3) . . . . ?
S1 C7 C15 C11 -172.84(17) . . . . ?
N1 C14 C16 P1 20.1(3) . . . . ?
C13 C14 C16 P1 -163.41(18) . . . . ?
C17 P1 C16 C14 -153.04(16) . . . . ?
C23 P1 C16 C14 97.68(17) . . . . ?
Ru1 P1 C16 C14 -25.41(17) . . . . ?
C23 P1 C17 C22 -136.46(19) . . . . ?
C16 P1 C17 C22 111.9(2) . . . . ?
Ru1 P1 C17 C22 0.1(2) . . . . ?
C23 P1 C17 C18 47.7(2) . . . . ?
C16 P1 C17 C18 -63.9(2) . . . . ?
Ru1 P1 C17 C18 -175.68(16) . . . . ?
C22 C17 C18 C19 -0.8(4) . . . . ?
P1 C17 C18 C19 175.04(19) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C17 0.4(4) . . . . ?
C18 C17 C22 C21 0.2(4) . . . . ?
P1 C17 C22 C21 -175.62(19) . . . . ?
C17 P1 C23 C24 -118.6(2) . . . . ?
C16 P1 C23 C24 -10.4(2) . . . . ?
Ru1 P1 C23 C24 101.8(2) . . . . ?
C17 P1 C23 C28 64.7(2) . . . . ?
C16 P1 C23 C28 172.9(2) . . . . ?
Ru1 P1 C23 C28 -75.0(2) . . . . ?
C28 C23 C24 C25 -0.8(4) . . . . ?
P1 C23 C24 C25 -177.5(2) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C23 0.5(5) . . . . ?
C24 C23 C28 C27 0.1(4) . . . . ?
P1 C23 C28 C27 176.9(2) . . . . ?

_refine_diff_density_max         0.876
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.096
