# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1546169'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-06-09 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 H37 Cl2 O3 P Ru S'
_chemical_formula_weight         680.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           1
_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'

_cell_length_a                   8.1267(3)
_cell_length_b                   9.0933(3)
_cell_length_c                   11.0788(7)
_cell_angle_alpha                102.780(2)
_cell_angle_beta                 97.314(2)
_cell_angle_gamma                107.4730(10)
_cell_volume                     744.89(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.4415
_cell_measurement_theta_max      29.3095

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             350
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.860
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1203 (selected reflections only, before parameter refinement)
 R(int) =  0.0538 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12584
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6398
_reflns_number_gt                6332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.981

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

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+0.0371P] 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_abs_structure_details 
;
 Flack x determined using 3085 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6398
_refine_ls_number_parameters     352
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.24579(2) 0.37959(2) 0.64601(2) 0.01034(8) Uani 1 1 d . . . . .
Cl1 Cl 0.33749(12) 0.64140(11) 0.60938(9) 0.01869(19) Uani 1 1 d . . . . .
Cl2 Cl 0.00950(12) 0.44552(12) 0.72995(9) 0.01735(19) Uani 1 1 d . . . . .
C1 C 0.2897(5) 0.1442(4) 0.6273(4) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.2413(5) 0.1931(5) 0.7440(4) 0.0150(7) Uani 1 1 d . . . . .
H2 H 0.1420 0.1237 0.7642 0.018 Uiso 1 1 calc R U . . .
C3 C 0.3394(5) 0.3446(5) 0.8315(4) 0.0158(7) Uani 1 1 d . . . . .
H3 H 0.3069 0.3720 0.9107 0.019 Uiso 1 1 calc R U . . .
C4 C 0.4826(5) 0.4547(5) 0.8044(4) 0.0143(7) Uani 1 1 d . . . . .
C5 C 0.5248(5) 0.4083(5) 0.6822(4) 0.0154(7) Uani 1 1 d . . . . .
H5 H 0.6158 0.4824 0.6581 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4335(5) 0.2551(5) 0.5976(4) 0.0148(7) Uani 1 1 d . . . . .
H6 H 0.4686 0.2257 0.5198 0.018 Uiso 1 1 calc R U . . .
C7 C 0.1959(5) -0.0204(5) 0.5408(4) 0.0203(8) Uani 1 1 d . . . . .
H7A H 0.2465 -0.0331 0.4650 0.030 Uiso 1 1 calc R U . . .
H7B H 0.2092 -0.1001 0.5844 0.030 Uiso 1 1 calc R U . . .
H7C H 0.0704 -0.0358 0.5161 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5830(5) 0.6192(5) 0.8905(4) 0.0166(8) Uani 1 1 d . . . . .
H8 H 0.6139 0.6942 0.8365 0.020 Uiso 1 1 calc R U . . .
C9 C 0.4789(6) 0.6830(5) 0.9823(4) 0.0256(9) Uani 1 1 d . . . . .
H9A H 0.5518 0.7904 1.0354 0.038 Uiso 1 1 calc R U . . .
H9B H 0.3719 0.6884 0.9343 0.038 Uiso 1 1 calc R U . . .
H9C H 0.4462 0.6110 1.0360 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7560(6) 0.6190(6) 0.9649(5) 0.0269(10) Uani 1 1 d . . . . .
H10A H 0.8215 0.7265 1.0211 0.040 Uiso 1 1 calc R U . . .
H10B H 0.7293 0.5422 1.0154 0.040 Uiso 1 1 calc R U . . .
H10C H 0.8275 0.5882 0.9056 0.040 Uiso 1 1 calc R U . . .
P1 P 0.05277(12) 0.29328(11) 0.44676(9) 0.01131(19) Uani 1 1 d . . . . .
O104 O 0.4011(4) 0.0824(4) 0.0295(3) 0.0299(7) Uani 1 1 d D . . . .
H104 H 0.337(8) 0.005(6) -0.036(4) 0.045 Uiso 1 1 d D U . . .
C101 C 0.1525(5) 0.2199(4) 0.3181(3) 0.0124(7) Uani 1 1 d . . . . .
C102 C 0.3166(5) 0.3195(5) 0.3087(4) 0.0155(7) Uani 1 1 d . . . . .
H102 H 0.3732 0.4199 0.3702 0.019 Uiso 1 1 calc R U . . .
C103 C 0.3976(5) 0.2741(5) 0.2113(4) 0.0181(8) Uani 1 1 d . . . . .
H103 H 0.5075 0.3443 0.2051 0.022 Uiso 1 1 calc R U . . .
C104 C 0.3178(5) 0.1249(5) 0.1222(4) 0.0189(8) Uani 1 1 d . . . . .
C105 C 0.1593(5) 0.0215(5) 0.1333(4) 0.0175(8) Uani 1 1 d . . . . .
H105 H 0.1074 -0.0820 0.0752 0.021 Uiso 1 1 calc R U . . .
C106 C 0.0758(5) 0.0696(5) 0.2303(4) 0.0159(7) Uani 1 1 d . . . . .
H106 H -0.0341 -0.0008 0.2363 0.019 Uiso 1 1 calc R U . . .
C107 C -0.0266(5) 0.4439(5) 0.3963(3) 0.0141(7) Uani 1 1 d . . . . .
C108 C 0.0419(5) 0.5213(5) 0.3095(4) 0.0181(8) Uani 1 1 d . . . . .
H108 H 0.1342 0.4975 0.2737 0.022 Uiso 1 1 calc R U . . .
C109 C -0.0250(5) 0.6340(5) 0.2749(4) 0.0194(8) Uani 1 1 d . . . . .
H109 H 0.0209 0.6857 0.2147 0.023 Uiso 1 1 calc R U . . .
C110 C -0.1584(5) 0.6708(5) 0.3281(4) 0.0210(8) Uani 1 1 d . . . . .
H110 H -0.2032 0.7481 0.3047 0.025 Uiso 1 1 calc R U . . .
C111 C -0.2259(5) 0.5948(5) 0.4150(4) 0.0189(8) Uani 1 1 d . . . . .
H111 H -0.3166 0.6204 0.4519 0.023 Uiso 1 1 calc R U . . .
C112 C -0.1617(5) 0.4810(5) 0.4485(4) 0.0173(7) Uani 1 1 d . . . . .
H112 H -0.2099 0.4280 0.5073 0.021 Uiso 1 1 calc R U . . .
C113 C -0.1564(5) 0.1325(4) 0.4281(4) 0.0130(7) Uani 1 1 d . . . . .
C114 C -0.2868(5) 0.0831(5) 0.3175(4) 0.0158(8) Uani 1 1 d . . . . .
H114 H -0.2682 0.1357 0.2527 0.019 Uiso 1 1 calc R U . . .
C115 C -0.4429(5) -0.0419(5) 0.3021(4) 0.0180(8) Uani 1 1 d . . . . .
H115 H -0.5298 -0.0753 0.2264 0.022 Uiso 1 1 calc R U . . .
C116 C -0.4731(5) -0.1189(5) 0.3971(4) 0.0189(8) Uani 1 1 d . . . . .
H116 H -0.5791 -0.2058 0.3860 0.023 Uiso 1 1 calc R U . . .
C117 C -0.3458(5) -0.0666(5) 0.5085(4) 0.0170(7) Uani 1 1 d . . . . .
H117 H -0.3664 -0.1170 0.5743 0.020 Uiso 1 1 calc R U . . .
C118 C -0.1895(5) 0.0581(4) 0.5247(4) 0.0153(7) Uani 1 1 d . . . . .
H118 H -0.1045 0.0932 0.6016 0.018 Uiso 1 1 calc R U . . .
S1 S 0.79778(13) 0.04724(12) 0.91664(10) 0.0192(2) Uani 1 1 d . . . . .
O201 O 0.8939(4) -0.0220(4) 0.8235(3) 0.0238(6) Uani 1 1 d . . . . .
C201 C 0.9337(6) 0.2519(5) 0.9910(4) 0.0243(9) Uani 1 1 d . . . . .
H20A H 0.8759 0.3015 1.0525 0.036 Uiso 1 1 calc R U . . .
H20B H 1.0482 0.2555 1.0346 0.036 Uiso 1 1 calc R U . . .
H20C H 0.9512 0.3104 0.9267 0.036 Uiso 1 1 calc R U . . .
C202 C 0.6308(6) 0.0886(6) 0.8239(4) 0.0252(9) Uani 1 1 d . . . . .
H20D H 0.5631 0.1342 0.8792 0.038 Uiso 1 1 calc R U . . .
H20E H 0.6854 0.1653 0.7787 0.038 Uiso 1 1 calc R U . . .
H20F H 0.5518 -0.0110 0.7627 0.038 Uiso 1 1 calc R U . . .
O301 O 0.1668(4) 0.8525(4) 0.8412(3) 0.0280(7) Uani 1 1 d D . . . .
H302 H 0.132(8) 0.761(4) 0.795(5) 0.042 Uiso 1 1 d D U . . .
H301 H 0.065(4) 0.842(8) 0.847(6) 0.042 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C5 2.176(4) . ?
Ru1 C2 2.201(4) . ?
Ru1 C6 2.207(4) . ?
Ru1 C3 2.223(4) . ?
Ru1 C1 2.243(4) . ?
Ru1 C4 2.252(4) . ?
Ru1 P1 2.3584(9) . ?
Ru1 Cl2 2.4106(9) . ?
Ru1 Cl1 2.4139(9) . ?
C1 C2 1.415(5) . ?
C1 C6 1.424(6) . ?
C1 C7 1.495(5) . ?
C2 C3 1.424(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.442(6) . ?
C4 C8 1.500(5) . ?
C5 C6 1.412(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.529(6) . ?
C8 C10 1.537(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
P1 C101 1.825(4) . ?
P1 C113 1.832(4) . ?
P1 C107 1.839(4) . ?
O104 C104 1.349(5) . ?
O104 H104 0.87(3) . ?
C101 C106 1.396(5) . ?
C101 C102 1.400(5) . ?
C102 C103 1.384(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.397(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.387(6) . ?
C105 C106 1.401(5) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.389(6) . ?
C107 C112 1.397(5) . ?
C108 C109 1.396(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.389(6) . ?
C109 H109 0.9500 . ?
C110 C111 1.381(6) . ?
C110 H110 0.9500 . ?
C111 C112 1.388(6) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C118 1.400(5) . ?
C113 C114 1.402(5) . ?
C114 C115 1.387(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.395(6) . ?
C115 H115 0.9500 . ?
C116 C117 1.393(6) . ?
C116 H116 0.9500 . ?
C117 C118 1.385(5) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
S1 O201 1.511(3) . ?
S1 C202 1.778(4) . ?
S1 C201 1.794(4) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
O301 H302 0.81(3) . ?
O301 H301 0.82(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
C5 Ru1 C2 79.86(14) . . ?
C5 Ru1 C6 37.57(14) . . ?
C2 Ru1 C6 66.92(14) . . ?
C5 Ru1 C3 66.87(14) . . ?
C2 Ru1 C3 37.54(14) . . ?
C6 Ru1 C3 78.80(14) . . ?
C5 Ru1 C1 67.87(14) . . ?
C2 Ru1 C1 37.12(14) . . ?
C6 Ru1 C1 37.31(15) . . ?
C3 Ru1 C1 67.16(14) . . ?
C5 Ru1 C4 37.97(14) . . ?
C2 Ru1 C4 67.45(14) . . ?
C6 Ru1 C4 67.85(14) . . ?
C3 Ru1 C4 36.55(14) . . ?
C1 Ru1 C4 80.22(13) . . ?
C5 Ru1 P1 126.81(10) . . ?
C2 Ru1 P1 115.67(10) . . ?
C6 Ru1 P1 99.05(10) . . ?
C3 Ru1 P1 151.93(11) . . ?
C1 Ru1 P1 94.00(9) . . ?
C4 Ru1 P1 164.77(10) . . ?
C5 Ru1 Cl2 146.19(10) . . ?
C2 Ru1 Cl2 94.70(10) . . ?
C6 Ru1 Cl2 161.35(11) . . ?
C3 Ru1 Cl2 88.46(10) . . ?
C1 Ru1 Cl2 124.78(10) . . ?
C4 Ru1 Cl2 109.13(11) . . ?
P1 Ru1 Cl2 85.77(3) . . ?
C5 Ru1 Cl1 86.06(10) . . ?
C2 Ru1 Cl1 158.08(10) . . ?
C6 Ru1 Cl1 110.51(11) . . ?
C3 Ru1 Cl1 121.01(10) . . ?
C1 Ru1 Cl1 147.49(10) . . ?
C4 Ru1 Cl1 91.16(10) . . ?
P1 Ru1 Cl1 86.22(3) . . ?
Cl2 Ru1 Cl1 87.69(3) . . ?
C2 C1 C6 117.7(3) . . ?
C2 C1 C7 120.7(4) . . ?
C6 C1 C7 121.5(3) . . ?
C2 C1 Ru1 69.8(2) . . ?
C6 C1 Ru1 70.0(2) . . ?
C7 C1 Ru1 133.3(2) . . ?
C1 C2 C3 121.0(4) . . ?
C1 C2 Ru1 73.1(2) . . ?
C3 C2 Ru1 72.1(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
Ru1 C2 H2 127.5 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 Ru1 72.9(2) . . ?
C2 C3 Ru1 70.4(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
Ru1 C3 H3 130.5 . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 C8 123.8(4) . . ?
C5 C4 C8 119.2(4) . . ?
C3 C4 Ru1 70.6(2) . . ?
C5 C4 Ru1 68.2(2) . . ?
C8 C4 Ru1 128.3(3) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 Ru1 72.4(2) . . ?
C4 C5 Ru1 73.9(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
Ru1 C5 H5 126.3 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 Ru1 70.0(2) . . ?
C1 C6 Ru1 72.7(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
Ru1 C6 H6 130.4 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C9 113.7(3) . . ?
C4 C8 C10 109.5(3) . . ?
C9 C8 C10 109.8(4) . . ?
C4 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
C10 C8 H8 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C101 P1 C113 105.10(17) . . ?
C101 P1 C107 104.01(17) . . ?
C113 P1 C107 100.78(17) . . ?
C101 P1 Ru1 112.46(12) . . ?
C113 P1 Ru1 116.28(13) . . ?
C107 P1 Ru1 116.62(12) . . ?
C104 O104 H104 117(4) . . ?
C106 C101 C102 118.4(3) . . ?
C106 C101 P1 123.7(3) . . ?
C102 C101 P1 117.9(3) . . ?
C103 C102 C101 121.1(3) . . ?
C103 C102 H102 119.4 . . ?
C101 C102 H102 119.4 . . ?
C102 C103 C104 120.0(4) . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
O104 C104 C105 121.4(4) . . ?
O104 C104 C103 118.8(4) . . ?
C105 C104 C103 119.7(4) . . ?
C104 C105 C106 120.0(4) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C101 C106 C105 120.6(4) . . ?
C101 C106 H106 119.7 . . ?
C105 C106 H106 119.7 . . ?
C108 C107 C112 119.2(4) . . ?
C108 C107 P1 122.9(3) . . ?
C112 C107 P1 117.8(3) . . ?
C107 C108 C109 120.0(4) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C110 C109 C108 120.3(4) . . ?
C110 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C111 C110 C109 119.8(4) . . ?
C111 C110 H110 120.1 . . ?
C109 C110 H110 120.1 . . ?
C110 C111 C112 120.2(4) . . ?
C110 C111 H111 119.9 . . ?
C112 C111 H111 119.9 . . ?
C111 C112 C107 120.5(4) . . ?
C111 C112 H112 119.7 . . ?
C107 C112 H112 119.7 . . ?
C118 C113 C114 118.9(4) . . ?
C118 C113 P1 120.5(3) . . ?
C114 C113 P1 120.6(3) . . ?
C115 C114 C113 120.4(4) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C114 C115 C116 120.4(3) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C117 C116 C115 119.1(4) . . ?
C117 C116 H116 120.5 . . ?
C115 C116 H116 120.5 . . ?
C118 C117 C116 120.9(4) . . ?
C118 C117 H117 119.6 . . ?
C116 C117 H117 119.6 . . ?
C117 C118 C113 120.2(4) . . ?
C117 C118 H118 119.9 . . ?
C113 C118 H118 119.9 . . ?
O201 S1 C202 105.41(19) . . ?
O201 S1 C201 106.8(2) . . ?
C202 S1 C201 96.7(2) . . ?
S1 C201 H20A 109.5 . . ?
S1 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
S1 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
S1 C202 H20D 109.5 . . ?
S1 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
S1 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
H302 O301 H301 88(6) . . ?

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 -3.4(5) . . . . ?
C7 C1 C2 C3 174.7(3) . . . . ?
Ru1 C1 C2 C3 -56.1(3) . . . . ?
C6 C1 C2 Ru1 52.7(3) . . . . ?
C7 C1 C2 Ru1 -129.2(3) . . . . ?
C1 C2 C3 C4 2.8(5) . . . . ?
Ru1 C2 C3 C4 -53.7(3) . . . . ?
C1 C2 C3 Ru1 56.5(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
Ru1 C3 C4 C5 -51.7(3) . . . . ?
C2 C3 C4 C8 176.3(3) . . . . ?
Ru1 C3 C4 C8 123.7(4) . . . . ?
C2 C3 C4 Ru1 52.6(3) . . . . ?
C3 C4 C5 C6 -4.1(5) . . . . ?
C8 C4 C5 C6 -179.7(3) . . . . ?
Ru1 C4 C5 C6 -57.0(3) . . . . ?
C3 C4 C5 Ru1 52.9(3) . . . . ?
C8 C4 C5 Ru1 -122.7(3) . . . . ?
C4 C5 C6 C1 3.6(5) . . . . ?
Ru1 C5 C6 C1 -54.1(3) . . . . ?
C4 C5 C6 Ru1 57.7(3) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C7 C1 C6 C5 -177.9(3) . . . . ?
Ru1 C1 C6 C5 52.9(3) . . . . ?
C2 C1 C6 Ru1 -52.6(3) . . . . ?
C7 C1 C6 Ru1 129.3(3) . . . . ?
C3 C4 C8 C9 -22.5(5) . . . . ?
C5 C4 C8 C9 152.7(4) . . . . ?
Ru1 C4 C8 C9 68.5(5) . . . . ?
C3 C4 C8 C10 100.7(4) . . . . ?
C5 C4 C8 C10 -84.1(4) . . . . ?
Ru1 C4 C8 C10 -168.2(3) . . . . ?
C113 P1 C101 C106 -1.0(4) . . . . ?
C107 P1 C101 C106 -106.5(3) . . . . ?
Ru1 P1 C101 C106 126.5(3) . . . . ?
C113 P1 C101 C102 -179.9(3) . . . . ?
C107 P1 C101 C102 74.6(3) . . . . ?
Ru1 P1 C101 C102 -52.5(3) . . . . ?
C106 C101 C102 C103 3.1(5) . . . . ?
P1 C101 C102 C103 -177.9(3) . . . . ?
C101 C102 C103 C104 -1.6(6) . . . . ?
C102 C103 C104 O104 -178.8(4) . . . . ?
C102 C103 C104 C105 -1.4(6) . . . . ?
O104 C104 C105 C106 -179.7(4) . . . . ?
C103 C104 C105 C106 2.9(6) . . . . ?
C102 C101 C106 C105 -1.5(5) . . . . ?
P1 C101 C106 C105 179.5(3) . . . . ?
C104 C105 C106 C101 -1.5(6) . . . . ?
C101 P1 C107 C108 -22.6(4) . . . . ?
C113 P1 C107 C108 -131.4(3) . . . . ?
Ru1 P1 C107 C108 101.8(3) . . . . ?
C101 P1 C107 C112 157.5(3) . . . . ?
C113 P1 C107 C112 48.7(3) . . . . ?
Ru1 P1 C107 C112 -78.1(3) . . . . ?
C112 C107 C108 C109 -0.4(6) . . . . ?
P1 C107 C108 C109 179.7(3) . . . . ?
C107 C108 C109 C110 0.8(6) . . . . ?
C108 C109 C110 C111 -0.4(6) . . . . ?
C109 C110 C111 C112 -0.5(6) . . . . ?
C110 C111 C112 C107 0.9(6) . . . . ?
C108 C107 C112 C111 -0.5(6) . . . . ?
P1 C107 C112 C111 179.4(3) . . . . ?
C101 P1 C113 C118 119.8(3) . . . . ?
C107 P1 C113 C118 -132.3(3) . . . . ?
Ru1 P1 C113 C118 -5.2(3) . . . . ?
C101 P1 C113 C114 -60.9(3) . . . . ?
C107 P1 C113 C114 47.0(3) . . . . ?
Ru1 P1 C113 C114 174.0(3) . . . . ?
C118 C113 C114 C115 -2.7(6) . . . . ?
P1 C113 C114 C115 178.0(3) . . . . ?
C113 C114 C115 C116 0.8(6) . . . . ?
C114 C115 C116 C117 1.1(6) . . . . ?
C115 C116 C117 C118 -1.2(6) . . . . ?
C116 C117 C118 C113 -0.7(6) . . . . ?
C114 C113 C118 C117 2.6(5) . . . . ?
P1 C113 C118 C117 -178.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O104 H104 O301 0.87(3) 1.79(3) 2.649(5) 168(6) 1_544
O301 H302 Cl2 0.81(3) 2.63(4) 3.404(3) 158(6) .
O301 H302 Cl1 0.81(3) 3.03(6) 3.540(3) 123(5) .
O301 H301 O201 0.82(3) 2.15(5) 2.787(4) 135(6) 1_465

_refine_diff_density_max         1.146
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1546170'
_audit_update_record             
;
2017-04-26 deposited with the CCDC.
2017-06-09 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            'C37 H35 Cl2 O4 P Ru'
_chemical_formula_weight         746.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.9850(3)
_cell_length_b                   12.0865(4)
_cell_length_c                   13.9883(4)
_cell_angle_alpha                114.0750(10)
_cell_angle_beta                 92.914(2)
_cell_angle_gamma                97.381(2)
_cell_volume                     1670.65(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4528
_cell_measurement_theta_min      2.330
_cell_measurement_theta_max      21.6095

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.716
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.0799 (selected reflections only, before parameter refinement)
 R(int) =  0.0548 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25440
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.605
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6194
_reflns_number_gt                4717
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+0.5471P] 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         6194
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4921(4) 0.6514(4) 0.7787(4) 0.0525(12) Uani 1 1 d . . . . .
C2 C 0.4563(4) 0.7656(4) 0.8048(3) 0.0521(12) Uani 1 1 d . . . . .
H2 H 0.4737 0.8245 0.8740 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3932(4) 0.7951(4) 0.7278(3) 0.0459(11) Uani 1 1 d . . . . .
H3 H 0.3698 0.8721 0.7477 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3669(4) 0.7087(4) 0.6234(3) 0.0458(11) Uani 1 1 d . . . . .
C5 C 0.4015(4) 0.5903(4) 0.5971(3) 0.0466(11) Uani 1 1 d . . . . .
H5 H 0.3828 0.5305 0.5283 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4623(4) 0.5631(4) 0.6719(4) 0.0491(11) Uani 1 1 d . . . . .
H6 H 0.4841 0.4855 0.6522 0.059 Uiso 1 1 calc R U . . .
C7 C 0.5567(6) 0.6209(6) 0.8585(4) 0.0802(18) Uani 1 1 d . . . . .
H7A H 0.5737 0.5385 0.8256 0.120 Uiso 1 1 calc R U . . .
H7B H 0.6330 0.6769 0.8880 0.120 Uiso 1 1 calc R U . . .
H7C H 0.5053 0.6277 0.9135 0.120 Uiso 1 1 calc R U . . .
C8 C 0.3013(4) 0.7336(5) 0.5388(4) 0.0556(12) Uani 1 1 d . . . . .
H8 H 0.3381 0.6928 0.4736 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3121(5) 0.8683(5) 0.5611(5) 0.0756(17) Uani 1 1 d . . . . .
H9A H 0.2681 0.8764 0.5039 0.113 Uiso 1 1 calc R U . . .
H9B H 0.2773 0.9108 0.6252 0.113 Uiso 1 1 calc R U . . .
H9C H 0.3975 0.9029 0.5685 0.113 Uiso 1 1 calc R U . . .
C10 C 0.1655(5) 0.6726(5) 0.5208(5) 0.0800(18) Uani 1 1 d . . . . .
H10A H 0.1219 0.6874 0.4671 0.120 Uiso 1 1 calc R U . . .
H10B H 0.1612 0.5858 0.4990 0.120 Uiso 1 1 calc R U . . .
H10C H 0.1286 0.7067 0.5852 0.120 Uiso 1 1 calc R U . . .
C11 C 0.5989(4) 1.0489(3) 0.7794(3) 0.0343(9) Uani 1 1 d . . . . .
C12 C 0.5990(4) 1.0929(4) 0.7017(3) 0.0442(10) Uani 1 1 d . . . . .
H12 H 0.6543 1.0699 0.6516 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5186(4) 1.1702(4) 0.6975(4) 0.0512(12) Uani 1 1 d . . . . .
H13 H 0.5207 1.2001 0.6459 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4354(4) 1.2026(4) 0.7703(3) 0.0464(11) Uani 1 1 d . . . . .
C15 C 0.4318(4) 1.1610(4) 0.8482(4) 0.0484(11) Uani 1 1 d . . . . .
H15 H 0.3748 1.1832 0.8968 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5149(4) 1.0849(4) 0.8531(3) 0.0427(10) Uani 1 1 d . . . . .
H16 H 0.5142 1.0578 0.9064 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3217(4) 1.3701(4) 0.8356(4) 0.0474(11) Uani 1 1 d . . . . .
C18 C 0.2309(4) 1.4267(4) 0.7948(4) 0.0436(10) Uani 1 1 d . . . . .
C19 C 0.2021(4) 1.3900(4) 0.6875(4) 0.0503(12) Uani 1 1 d . . . . .
H19 H 0.2381 1.3273 0.6402 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1218(4) 1.4442(5) 0.6501(4) 0.0604(13) Uani 1 1 d . . . . .
H20 H 0.1061 1.4199 0.5778 0.073 Uiso 1 1 calc R U . . .
C21 C 0.0641(5) 1.5340(5) 0.7179(5) 0.0699(15) Uani 1 1 d . . . . .
H21 H 0.0075 1.5688 0.6918 0.084 Uiso 1 1 calc R U . . .
C22 C 0.0906(5) 1.5722(5) 0.8247(5) 0.0686(15) Uani 1 1 d . . . . .
H22 H 0.0514 1.6329 0.8710 0.082 Uiso 1 1 calc R U . . .
C23 C 0.1750(4) 1.5212(4) 0.8640(4) 0.0523(12) Uani 1 1 d . . . . .
C24 C 0.1620(5) 1.5028(5) 1.0246(5) 0.0652(14) Uani 1 1 d . . . . .
C25 C 0.2030(6) 1.5693(5) 1.1403(5) 0.089(2) Uani 1 1 d . . . . .
H25A H 0.2512 1.6477 1.1548 0.134 Uiso 1 1 calc R U . . .
H25B H 0.1319 1.5812 1.1783 0.134 Uiso 1 1 calc R U . . .
H25C H 0.2523 1.5217 1.1620 0.134 Uiso 1 1 calc R U . . .
C26 C 0.8327(4) 0.9812(4) 0.7237(3) 0.0364(9) Uani 1 1 d . . . . .
C27 C 0.8908(4) 1.1025(4) 0.7771(4) 0.0474(11) Uani 1 1 d . . . . .
H27 H 0.8584 1.1553 0.8356 0.057 Uiso 1 1 calc R U . . .
C28 C 0.9957(5) 1.1458(5) 0.7445(4) 0.0574(13) Uani 1 1 d . . . . .
H28 H 1.0326 1.2276 0.7802 0.069 Uiso 1 1 calc R U . . .
C29 C 1.0460(4) 1.0684(5) 0.6594(4) 0.0586(13) Uani 1 1 d . . . . .
H29 H 1.1169 1.0971 0.6372 0.070 Uiso 1 1 calc R U . . .
C30 C 0.9896(4) 0.9478(5) 0.6074(4) 0.0551(12) Uani 1 1 d . . . . .
H30 H 1.0231 0.8950 0.5497 0.066 Uiso 1 1 calc R U . . .
C31 C 0.8842(4) 0.9035(4) 0.6391(3) 0.0452(11) Uani 1 1 d . . . . .
H31 H 0.8480 0.8215 0.6034 0.054 Uiso 1 1 calc R U . . .
C32 C 0.7514(4) 0.9644(4) 0.9064(3) 0.0365(9) Uani 1 1 d . . . . .
C33 C 0.7609(4) 1.0787(4) 0.9909(3) 0.0443(10) Uani 1 1 d . . . . .
H33 H 0.7291 1.1418 0.9816 0.053 Uiso 1 1 calc R U . . .
C34 C 0.8177(4) 1.0991(4) 1.0888(3) 0.0510(12) Uani 1 1 d . . . . .
H34 H 0.8234 1.1757 1.1449 0.061 Uiso 1 1 calc R U . . .
C35 C 0.8652(4) 1.0076(5) 1.1035(3) 0.0535(12) Uani 1 1 d . . . . .
H35 H 0.9029 1.0219 1.1694 0.064 Uiso 1 1 calc R U . . .
C36 C 0.8573(4) 0.8939(4) 1.0205(4) 0.0543(12) Uani 1 1 d . . . . .
H36 H 0.8901 0.8316 1.0302 0.065 Uiso 1 1 calc R U . . .
C37 C 0.8005(4) 0.8731(4) 0.9233(3) 0.0427(10) Uani 1 1 d . . . . .
H37 H 0.7950 0.7960 0.8678 0.051 Uiso 1 1 calc R U . . .
Cl1 Cl 0.60609(10) 0.76380(11) 0.51896(8) 0.0479(3) Uani 1 1 d . . . . .
Cl2 Cl 0.75147(10) 0.63981(10) 0.66162(9) 0.0514(3) Uani 1 1 d . . . . .
O1 O 0.3503(3) 1.2710(3) 0.7543(3) 0.0628(9) Uani 1 1 d . . . . .
O2 O 0.3670(4) 1.4037(3) 0.9231(3) 0.0784(12) Uani 1 1 d . . . . .
O3 O 0.2043(3) 1.5715(3) 0.9735(3) 0.0651(9) Uani 1 1 d . . . . .
O4 O 0.1009(4) 1.4035(4) 0.9820(3) 0.0806(12) Uani 1 1 d . . . . .
P1 P 0.69213(9) 0.93110(9) 0.77074(8) 0.0323(2) Uani 1 1 d . . . . .
Ru1 Ru 0.56838(3) 0.73533(3) 0.67585(2) 0.03383(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.391(6) . ?
C1 C6 1.427(6) . ?
C1 C7 1.486(7) . ?
C1 Ru1 2.212(4) . ?
C2 C3 1.439(6) . ?
C2 Ru1 2.169(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(6) . ?
C3 Ru1 2.197(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.433(6) . ?
C4 C8 1.505(6) . ?
C4 Ru1 2.237(4) . ?
C5 C6 1.384(6) . ?
C5 Ru1 2.245(4) . ?
C5 H5 0.9300 . ?
C6 Ru1 2.230(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.515(7) . ?
C8 C10 1.536(7) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.391(6) . ?
C11 C16 1.392(5) . ?
C11 P1 1.827(4) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(6) . ?
C14 O1 1.391(5) . ?
C15 C16 1.394(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O2 1.179(5) . ?
C17 O1 1.359(5) . ?
C17 C18 1.491(6) . ?
C18 C19 1.386(6) . ?
C18 C23 1.399(6) . ?
C19 C20 1.364(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(7) . ?
C22 H22 0.9300 . ?
C23 O3 1.399(6) . ?
C24 O4 1.189(6) . ?
C24 O3 1.354(6) . ?
C24 C25 1.496(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C31 1.378(6) . ?
C26 C27 1.390(6) . ?
C26 P1 1.837(4) . ?
C27 C28 1.380(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.385(6) . ?
C32 C33 1.391(5) . ?
C32 P1 1.836(4) . ?
C33 C34 1.387(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.363(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
Cl1 Ru1 2.4038(11) . ?
Cl2 Ru1 2.4223(11) . ?
P1 Ru1 2.3741(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.3(4) . . ?
C2 C1 C7 121.7(5) . . ?
C6 C1 C7 121.0(5) . . ?
C2 C1 Ru1 69.8(3) . . ?
C6 C1 Ru1 71.9(3) . . ?
C7 C1 Ru1 130.0(4) . . ?
C1 C2 C3 121.9(4) . . ?
C1 C2 Ru1 73.2(3) . . ?
C3 C2 Ru1 71.8(2) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
Ru1 C2 H2 128.3 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 Ru1 73.2(2) . . ?
C2 C3 Ru1 69.7(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
Ru1 C3 H3 129.5 . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 C8 122.9(4) . . ?
C5 C4 C8 119.2(4) . . ?
C3 C4 Ru1 70.1(2) . . ?
C5 C4 Ru1 71.7(2) . . ?
C8 C4 Ru1 130.7(3) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 Ru1 71.4(3) . . ?
C4 C5 Ru1 71.0(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
Ru1 C5 H5 131.1 . . ?
C5 C6 C1 121.4(4) . . ?
C5 C6 Ru1 72.6(3) . . ?
C1 C6 Ru1 70.6(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
Ru1 C6 H6 130.2 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C9 114.5(4) . . ?
C4 C8 C10 108.1(4) . . ?
C9 C8 C10 111.3(4) . . ?
C4 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
C10 C8 H8 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.0(4) . . ?
C12 C11 P1 119.3(3) . . ?
C16 C11 P1 122.2(3) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 O1 123.0(4) . . ?
C13 C14 O1 115.5(4) . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C11 C16 C15 121.1(4) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O2 C17 O1 122.7(4) . . ?
O2 C17 C18 127.8(4) . . ?
O1 C17 C18 109.5(4) . . ?
C19 C18 C23 118.0(4) . . ?
C19 C18 C17 121.2(4) . . ?
C23 C18 C17 120.9(4) . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 120.7(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 O3 117.3(4) . . ?
C22 C23 C18 120.0(5) . . ?
O3 C23 C18 122.7(4) . . ?
O4 C24 O3 123.8(5) . . ?
O4 C24 C25 125.6(6) . . ?
O3 C24 C25 110.6(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 118.7(4) . . ?
C31 C26 P1 123.0(3) . . ?
C27 C26 P1 118.3(3) . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 118.9(4) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C29 C30 C31 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C26 C31 C30 119.9(4) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C37 C32 C33 118.0(4) . . ?
C37 C32 P1 117.6(3) . . ?
C33 C32 P1 124.1(3) . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C32 121.4(4) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
C17 O1 C14 121.3(4) . . ?
C24 O3 C23 117.6(4) . . ?
C11 P1 C32 106.61(18) . . ?
C11 P1 C26 101.93(18) . . ?
C32 P1 C26 100.55(18) . . ?
C11 P1 Ru1 108.44(13) . . ?
C32 P1 Ru1 115.31(13) . . ?
C26 P1 Ru1 122.33(13) . . ?
C2 Ru1 C3 38.49(17) . . ?
C2 Ru1 C1 37.01(17) . . ?
C3 Ru1 C1 68.28(18) . . ?
C2 Ru1 C6 66.33(17) . . ?
C3 Ru1 C6 78.67(17) . . ?
C1 Ru1 C6 37.48(16) . . ?
C2 Ru1 C4 67.73(17) . . ?
C3 Ru1 C4 36.63(15) . . ?
C1 Ru1 C4 80.50(17) . . ?
C6 Ru1 C4 66.74(17) . . ?
C2 Ru1 C5 78.28(16) . . ?
C3 Ru1 C5 66.06(16) . . ?
C1 Ru1 C5 66.75(17) . . ?
C6 Ru1 C5 36.03(16) . . ?
C4 Ru1 C5 37.30(16) . . ?
C2 Ru1 P1 90.93(12) . . ?
C3 Ru1 P1 95.46(12) . . ?
C1 Ru1 P1 113.33(12) . . ?
C6 Ru1 P1 150.41(12) . . ?
C4 Ru1 P1 123.52(12) . . ?
C5 Ru1 P1 160.57(12) . . ?
C2 Ru1 Cl1 147.72(14) . . ?
C3 Ru1 Cl1 109.70(13) . . ?
C1 Ru1 Cl1 159.94(12) . . ?
C6 Ru1 Cl1 122.76(12) . . ?
C4 Ru1 Cl1 86.98(12) . . ?
C5 Ru1 Cl1 93.88(12) . . ?
P1 Ru1 Cl1 86.65(4) . . ?
C2 Ru1 Cl2 122.87(14) . . ?
C3 Ru1 Cl2 160.49(13) . . ?
C1 Ru1 Cl2 92.38(14) . . ?
C6 Ru1 Cl2 87.51(12) . . ?
C4 Ru1 Cl2 146.15(12) . . ?
C5 Ru1 Cl2 109.66(12) . . ?
P1 Ru1 Cl2 89.77(4) . . ?
Cl1 Ru1 Cl2 89.33(4) . . ?

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 -0.8(7) . . . . ?
C7 C1 C2 C3 -179.7(4) . . . . ?
Ru1 C1 C2 C3 55.1(4) . . . . ?
C6 C1 C2 Ru1 -55.9(4) . . . . ?
C7 C1 C2 Ru1 125.3(5) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
Ru1 C2 C3 C4 55.2(4) . . . . ?
C1 C2 C3 Ru1 -55.7(4) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
Ru1 C3 C4 C5 55.3(4) . . . . ?
C2 C3 C4 C8 -179.9(4) . . . . ?
Ru1 C3 C4 C8 -126.3(4) . . . . ?
C2 C3 C4 Ru1 -53.6(4) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C8 C4 C5 C6 179.8(4) . . . . ?
Ru1 C4 C5 C6 52.8(4) . . . . ?
C3 C4 C5 Ru1 -54.5(3) . . . . ?
C8 C4 C5 Ru1 127.0(4) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
Ru1 C5 C6 C1 53.1(4) . . . . ?
C4 C5 C6 Ru1 -52.6(4) . . . . ?
C2 C1 C6 C5 0.8(7) . . . . ?
C7 C1 C6 C5 179.7(5) . . . . ?
Ru1 C1 C6 C5 -54.0(4) . . . . ?
C2 C1 C6 Ru1 54.8(4) . . . . ?
C7 C1 C6 Ru1 -126.3(5) . . . . ?
C3 C4 C8 C9 23.9(7) . . . . ?
C5 C4 C8 C9 -157.8(4) . . . . ?
Ru1 C4 C8 C9 -67.5(6) . . . . ?
C3 C4 C8 C10 -100.8(5) . . . . ?
C5 C4 C8 C10 77.6(5) . . . . ?
Ru1 C4 C8 C10 167.9(4) . . . . ?
C16 C11 C12 C13 0.1(6) . . . . ?
P1 C11 C12 C13 171.8(4) . . . . ?
C11 C12 C13 C14 -1.1(7) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
C12 C13 C14 O1 -174.1(4) . . . . ?
C13 C14 C15 C16 0.3(7) . . . . ?
O1 C14 C15 C16 174.9(4) . . . . ?
C12 C11 C16 C15 1.2(6) . . . . ?
P1 C11 C16 C15 -170.3(3) . . . . ?
C14 C15 C16 C11 -1.4(7) . . . . ?
O2 C17 C18 C19 168.5(5) . . . . ?
O1 C17 C18 C19 -9.8(6) . . . . ?
O2 C17 C18 C23 -9.5(8) . . . . ?
O1 C17 C18 C23 172.2(4) . . . . ?
C23 C18 C19 C20 0.1(7) . . . . ?
C17 C18 C19 C20 -178.0(4) . . . . ?
C18 C19 C20 C21 -2.2(7) . . . . ?
C19 C20 C21 C22 2.0(8) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C21 C22 C23 O3 175.1(5) . . . . ?
C21 C22 C23 C18 -2.4(8) . . . . ?
C19 C18 C23 C22 2.2(7) . . . . ?
C17 C18 C23 C22 -179.8(4) . . . . ?
C19 C18 C23 O3 -175.2(4) . . . . ?
C17 C18 C23 O3 2.9(7) . . . . ?
C31 C26 C27 C28 1.9(7) . . . . ?
P1 C26 C27 C28 -179.1(4) . . . . ?
C26 C27 C28 C29 -1.2(7) . . . . ?
C27 C28 C29 C30 0.2(8) . . . . ?
C28 C29 C30 C31 0.0(7) . . . . ?
C27 C26 C31 C30 -1.6(6) . . . . ?
P1 C26 C31 C30 179.4(3) . . . . ?
C29 C30 C31 C26 0.7(7) . . . . ?
C37 C32 C33 C34 -0.3(6) . . . . ?
P1 C32 C33 C34 -173.8(3) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C34 C35 C36 C37 -0.5(8) . . . . ?
C35 C36 C37 C32 0.4(7) . . . . ?
C33 C32 C37 C36 0.0(7) . . . . ?
P1 C32 C37 C36 173.9(4) . . . . ?
O2 C17 O1 C14 0.2(7) . . . . ?
C18 C17 O1 C14 178.6(4) . . . . ?
C15 C14 O1 C17 48.7(7) . . . . ?
C13 C14 O1 C17 -136.4(5) . . . . ?
O4 C24 O3 C23 -0.7(8) . . . . ?
C25 C24 O3 C23 179.2(4) . . . . ?
C22 C23 O3 C24 109.2(5) . . . . ?
C18 C23 O3 C24 -73.4(6) . . . . ?
C12 C11 P1 C32 144.2(3) . . . . ?
C16 C11 P1 C32 -44.5(4) . . . . ?
C12 C11 P1 C26 39.2(4) . . . . ?
C16 C11 P1 C26 -149.4(3) . . . . ?
C12 C11 P1 Ru1 -91.1(3) . . . . ?
C16 C11 P1 Ru1 80.3(4) . . . . ?
C37 C32 P1 C11 165.2(3) . . . . ?
C33 C32 P1 C11 -21.2(4) . . . . ?
C37 C32 P1 C26 -88.8(4) . . . . ?
C33 C32 P1 C26 84.7(4) . . . . ?
C37 C32 P1 Ru1 44.8(4) . . . . ?
C33 C32 P1 Ru1 -141.6(3) . . . . ?
C31 C26 P1 C11 -130.2(4) . . . . ?
C27 C26 P1 C11 50.9(4) . . . . ?
C31 C26 P1 C32 120.2(4) . . . . ?
C27 C26 P1 C32 -58.8(4) . . . . ?
C31 C26 P1 Ru1 -9.1(4) . . . . ?
C27 C26 P1 Ru1 172.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13 Cl1 0.93 2.85 3.675(4) 149.2 2_676
C31 H31 Cl1 0.93 2.73 3.293(4) 119.5 .
C31 H31 Cl2 0.93 2.75 3.472(5) 135.3 .
C37 H37 Cl2 0.93 2.70 3.553(4) 152.8 .

_refine_diff_density_max         0.770
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.086

