# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_new-fac
_database_code_depnum_ccdc_archive 'CCDC 1030304'
_audit_update_record             
;
2017-09-21 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'(Ru 3+), (S N3 C12 H11), (P C18 H15), 3(Cl 1-)'
_chemical_formula_sum            'C30 H28 Cl3 N3 O P Ru S'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            orange

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         717.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   8.5500(9)
_cell_length_b                   10.1649(11)
_cell_length_c                   17.925(2)
_cell_angle_alpha                92.169(10)
_cell_angle_beta                 97.822(10)
_cell_angle_gamma                99.235(9)
_cell_volume                     1520.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10437
_cell_measurement_theta_min      2.030
_cell_measurement_theta_max      28.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             726
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.930
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8868
_diffrn_reflns_av_unetI/netI     0.2100
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5358
_reflns_number_gt                2560
_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       'CrysAlis CCD'
_computing_cell_refinement       ?
_computing_data_reduction        'CrysAlis RED 171'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  CIFTAB

_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)+(0.1134P)²] 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         5358
_refine_ls_number_parameters     372
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2425
_refine_ls_wR_factor_gt          0.1943
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_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 0.01317(11) 0.21319(10) 0.31535(6) 0.0336(4) Uani 1 1 d . . . . .
Cl1 Cl 0.1544(3) 0.1666(3) 0.43648(19) 0.0468(9) Uani 1 1 d . . . . .
Cl3 Cl 0.0020(4) -0.0052(3) 0.2686(2) 0.0475(9) Uani 1 1 d . . . . .
Cl2 Cl 0.2543(4) 0.2772(3) 0.2698(2) 0.0561(10) Uani 1 1 d . . . . .
S8 S -0.1570(3) 0.5600(3) 0.4316(2) 0.0414(9) Uani 1 1 d . . . . .
N1 N -0.0009(10) 0.4054(8) 0.3612(5) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.0932(12) 0.5336(10) 0.3694(7) 0.030(3) Uani 1 1 d . . . . .
C3 C 0.2358(14) 0.5700(12) 0.3412(8) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.2833 0.5076 0.3171 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3055(16) 0.7053(13) 0.3507(9) 0.061(4) Uani 1 1 d . . . . .
H4 H 0.4026 0.7314 0.3332 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2378(16) 0.8008(13) 0.3844(8) 0.054(4) Uani 1 1 d . . . . .
H5 H 0.2847 0.8902 0.3866 0.065 Uiso 1 1 calc R U . . .
C6 C 0.0968(14) 0.7622(13) 0.4157(8) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.0525 0.8237 0.4424 0.056 Uiso 1 1 calc R U . . .
C7 C 0.0251(13) 0.6268(11) 0.4052(7) 0.036(3) Uani 1 1 d . . . . .
C9 C -0.1330(12) 0.4103(12) 0.3898(7) 0.034(3) Uani 1 1 d . . . . .
N10 N -0.2398(10) 0.2935(9) 0.3927(5) 0.033(2) Uani 1 1 d . . . . .
C11 C -0.3796(13) 0.2622(13) 0.4245(8) 0.044(3) Uani 1 1 d . . . . .
C12 C -0.4145(13) 0.1322(12) 0.4195(7) 0.045(3) Uani 1 1 d . . . . .
H12 H -0.5045 0.0829 0.4350 0.053 Uiso 1 1 calc R U . . .
C13 C -0.2958(13) 0.0768(11) 0.3870(7) 0.038(3) Uani 1 1 d . . . . .
N14 N -0.1923(10) 0.1772(10) 0.3670(5) 0.037(3) Uani 1 1 d . . . . .
C15 C -0.4585(15) 0.3695(13) 0.4542(9) 0.061(4) Uani 1 1 d . . . . .
H15A H -0.5628 0.3315 0.4647 0.091 Uiso 1 1 calc R U . . .
H15B H -0.4687 0.4347 0.4172 0.091 Uiso 1 1 calc R U . . .
H15C H -0.3948 0.4116 0.4996 0.091 Uiso 1 1 calc R U . . .
C16 C -0.2875(16) -0.0704(13) 0.3725(9) 0.059(4) Uani 1 1 d . . . . .
H16A H -0.2845 -0.0887 0.3198 0.088 Uiso 1 1 calc R U . . .
H16B H -0.3801 -0.1241 0.3871 0.088 Uiso 1 1 calc R U . . .
H16C H -0.1925 -0.0912 0.4015 0.088 Uiso 1 1 calc R U . . .
P1 P -0.1401(4) 0.2442(3) 0.19855(19) 0.0365(8) Uani 1 1 d . . . . .
C21 C -0.3221(14) 0.1161(12) 0.1740(7) 0.040(3) Uani 1 1 d . . . . .
C22 C -0.4436(14) 0.1086(13) 0.2181(8) 0.046(3) Uani 1 1 d . . . . .
H22 H -0.4375 0.1716 0.2578 0.055 Uiso 1 1 calc R U . . .
C23 C -0.5763(15) 0.0056(16) 0.2025(9) 0.059(4) Uani 1 1 d . . . . .
H23 H -0.6556 -0.0027 0.2336 0.071 Uiso 1 1 calc R U . . .
C24 C -0.5886(18) -0.081(2) 0.1423(11) 0.089(6) Uani 1 1 d . . . . .
H24 H -0.6793 -0.1466 0.1305 0.107 Uiso 1 1 calc R U . . .
C25 C -0.4673(19) -0.0744(18) 0.0980(10) 0.084(6) Uani 1 1 d . . . . .
H25 H -0.4744 -0.1371 0.0580 0.101 Uiso 1 1 calc R U . . .
C26 C -0.3338(15) 0.0272(13) 0.1135(8) 0.055(4) Uani 1 1 d . . . . .
H26 H -0.2537 0.0343 0.0828 0.066 Uiso 1 1 calc R U . . .
C31 C -0.0439(15) 0.2421(12) 0.1126(8) 0.043(3) Uani 1 1 d . . . . .
C32 C -0.0948(17) 0.3123(13) 0.0524(7) 0.051(4) Uani 1 1 d . . . . .
H32 H -0.1750 0.3631 0.0562 0.061 Uiso 1 1 calc R U . . .
C33 C -0.0288(18) 0.3086(15) -0.0137(9) 0.067(5) Uani 1 1 d . . . . .
H33 H -0.0599 0.3600 -0.0532 0.081 Uiso 1 1 calc R U . . .
C34 C 0.081(2) 0.2298(18) -0.0199(9) 0.084(6) Uani 1 1 d . . . . .
H34 H 0.1236 0.2262 -0.0648 0.100 Uiso 1 1 calc R U . . .
C35 C 0.134(2) 0.1520(18) 0.0391(9) 0.078(5) Uani 1 1 d . . . . .
H35 H 0.2089 0.0967 0.0336 0.093 Uiso 1 1 calc R U . . .
C36 C 0.0693(16) 0.1621(15) 0.1053(8) 0.059(4) Uani 1 1 d . . . . .
H36 H 0.1029 0.1138 0.1458 0.070 Uiso 1 1 calc R U . . .
C41 C -0.2034(16) 0.4089(13) 0.1981(8) 0.048(4) Uani 1 1 d . . . . .
C42 C -0.361(2) 0.4271(15) 0.1997(10) 0.081(6) Uani 1 1 d . . . . .
H42 H -0.4423 0.3538 0.1976 0.097 Uiso 1 1 calc R U . . .
C43 C -0.396(3) 0.5571(19) 0.2044(11) 0.091(6) Uani 1 1 d . . . . .
H43 H -0.5010 0.5710 0.2034 0.110 Uiso 1 1 calc R U . . .
C44 C -0.274(3) 0.662(2) 0.2104(10) 0.099(7) Uani 1 1 d . U . . .
H44 H -0.2954 0.7491 0.2156 0.119 Uiso 1 1 calc R U . . .
C45 C -0.122(3) 0.6409(14) 0.2088(8) 0.080(6) Uani 1 1 d . . . . .
H45 H -0.0394 0.7138 0.2120 0.096 Uiso 1 1 calc R U . . .
C46 C -0.0858(19) 0.5149(12) 0.2025(8) 0.057(4) Uani 1 1 d . . . . .
H46 H 0.0193 0.5027 0.2013 0.069 Uiso 1 1 calc R U . . .
O51 O 0.450(7) 0.433(5) 0.005(3) 0.21(2) Uani 0.5 1 d . . P A -1
O52 O 0.359(8) 0.527(6) 0.053(5) 0.34(4) Uani 0.5 1 d . U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N14 2.083(9) . ?
Ru1 N1 2.118(8) . ?
Ru1 Cl2 2.326(3) . ?
Ru1 Cl3 2.326(3) . ?
Ru1 P1 2.374(4) . ?
Ru1 Cl1 2.438(4) . ?
S8 C9 1.725(11) . ?
S8 C7 1.730(12) . ?
N1 C9 1.310(13) . ?
N1 C2 1.408(13) . ?
C2 C7 1.372(14) . ?
C2 C3 1.384(15) . ?
C3 C4 1.402(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.409(16) . ?
C6 H6 0.9300 . ?
C9 N10 1.384(14) . ?
N10 C11 1.390(14) . ?
N10 N14 1.393(12) . ?
C11 C12 1.304(16) . ?
C11 C15 1.489(16) . ?
C12 C13 1.417(15) . ?
C12 H12 0.9300 . ?
C13 N14 1.333(14) . ?
C13 C16 1.523(16) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
P1 C41 1.840(12) . ?
P1 C31 1.844(12) . ?
P1 C21 1.853(12) . ?
C21 C26 1.368(16) . ?
C21 C22 1.382(16) . ?
C22 C23 1.405(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.35(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.38(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.400(19) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.376(17) . ?
C31 C36 1.376(16) . ?
C32 C33 1.381(18) . ?
C32 H32 0.9300 . ?
C33 C34 1.34(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.41(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(18) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.343(18) . ?
C41 C42 1.393(18) . ?
C42 C43 1.40(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.36(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.36(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.368(18) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N14 Ru1 N1 77.5(4) . . ?
N14 Ru1 Cl2 172.3(3) . . ?
N1 Ru1 Cl2 95.6(2) . . ?
N14 Ru1 Cl3 96.5(3) . . ?
N1 Ru1 Cl3 173.9(2) . . ?
Cl2 Ru1 Cl3 90.39(12) . . ?
N14 Ru1 P1 91.3(3) . . ?
N1 Ru1 P1 93.1(3) . . ?
Cl2 Ru1 P1 92.60(13) . . ?
Cl3 Ru1 P1 86.09(12) . . ?
N14 Ru1 Cl1 85.3(3) . . ?
N1 Ru1 Cl1 89.1(3) . . ?
Cl2 Ru1 Cl1 91.06(13) . . ?
Cl3 Ru1 Cl1 91.30(12) . . ?
P1 Ru1 Cl1 175.51(13) . . ?
C9 S8 C7 86.9(5) . . ?
C9 N1 C2 108.9(9) . . ?
C9 N1 Ru1 113.5(7) . . ?
C2 N1 Ru1 137.6(7) . . ?
C7 C2 C3 120.8(10) . . ?
C7 C2 N1 113.3(10) . . ?
C3 C2 N1 125.8(10) . . ?
C2 C3 C4 117.0(12) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C5 C4 C3 123.3(13) . . ?
C5 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
C4 C5 C6 119.2(12) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 117.4(11) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C2 C7 C6 122.1(11) . . ?
C2 C7 S8 112.6(8) . . ?
C6 C7 S8 125.3(9) . . ?
N1 C9 N10 119.3(10) . . ?
N1 C9 S8 118.2(9) . . ?
N10 C9 S8 122.2(8) . . ?
C11 N10 C9 133.8(10) . . ?
C11 N10 N14 110.1(9) . . ?
C9 N10 N14 115.6(8) . . ?
C12 C11 N10 105.8(10) . . ?
C12 C11 C15 133.5(12) . . ?
N10 C11 C15 120.7(11) . . ?
C11 C12 C13 110.3(11) . . ?
C11 C12 H12 124.9 . . ?
C13 C12 H12 124.9 . . ?
N14 C13 C12 107.9(10) . . ?
N14 C13 C16 124.4(11) . . ?
C12 C13 C16 127.7(11) . . ?
C13 N14 N10 105.7(9) . . ?
C13 N14 Ru1 141.0(8) . . ?
N10 N14 Ru1 113.2(7) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C41 P1 C31 102.0(6) . . ?
C41 P1 C21 107.7(6) . . ?
C31 P1 C21 102.9(6) . . ?
C41 P1 Ru1 111.7(5) . . ?
C31 P1 Ru1 118.3(5) . . ?
C21 P1 Ru1 113.2(4) . . ?
C26 C21 C22 120.4(12) . . ?
C26 C21 P1 119.7(10) . . ?
C22 C21 P1 119.9(10) . . ?
C21 C22 C23 119.8(13) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.8(14) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.6(15) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.0(15) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C21 C26 C25 119.4(14) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C32 C31 C36 119.2(13) . . ?
C32 C31 P1 119.9(10) . . ?
C36 C31 P1 120.7(11) . . ?
C31 C32 C33 121.1(14) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 118.9(15) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 122.5(15) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C36 C35 C34 116.9(14) . . ?
C36 C35 H35 121.6 . . ?
C34 C35 H35 121.6 . . ?
C31 C36 C35 121.3(15) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C46 C41 C42 120.2(13) . . ?
C46 C41 P1 116.0(10) . . ?
C42 C41 P1 123.5(11) . . ?
C41 C42 C43 119.3(16) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 119.3(17) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 119.7(17) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 121.8(18) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C45 119.6(16) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C2 C7 1.0(14) . . . . ?
Ru1 N1 C2 C7 -179.8(9) . . . . ?
C9 N1 C2 C3 -175.1(12) . . . . ?
Ru1 N1 C2 C3 4.1(19) . . . . ?
C7 C2 C3 C4 -0.3(18) . . . . ?
N1 C2 C3 C4 175.4(11) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C4 C5 C6 C7 -5(2) . . . . ?
C3 C2 C7 C6 -0.8(19) . . . . ?
N1 C2 C7 C6 -177.0(11) . . . . ?
C3 C2 C7 S8 177.1(10) . . . . ?
N1 C2 C7 S8 0.9(13) . . . . ?
C5 C6 C7 C2 3.5(19) . . . . ?
C5 C6 C7 S8 -174.2(10) . . . . ?
C9 S8 C7 C2 -1.8(9) . . . . ?
C9 S8 C7 C6 176.0(12) . . . . ?
C2 N1 C9 N10 -175.7(10) . . . . ?
Ru1 N1 C9 N10 4.9(13) . . . . ?
C2 N1 C9 S8 -2.5(12) . . . . ?
Ru1 N1 C9 S8 178.1(5) . . . . ?
C7 S8 C9 N1 2.5(10) . . . . ?
C7 S8 C9 N10 175.6(10) . . . . ?
N1 C9 N10 C11 173.2(12) . . . . ?
S8 C9 N10 C11 0.3(18) . . . . ?
N1 C9 N10 N14 2.6(15) . . . . ?
S8 C9 N10 N14 -170.3(8) . . . . ?
C9 N10 C11 C12 -170.1(12) . . . . ?
N14 N10 C11 C12 0.9(13) . . . . ?
C9 N10 C11 C15 11(2) . . . . ?
N14 N10 C11 C15 -178.0(11) . . . . ?
N10 C11 C12 C13 2.1(15) . . . . ?
C15 C11 C12 C13 -179.2(14) . . . . ?
C11 C12 C13 N14 -4.5(15) . . . . ?
C11 C12 C13 C16 178.5(13) . . . . ?
C12 C13 N14 N10 4.8(13) . . . . ?
C16 C13 N14 N10 -178.1(11) . . . . ?
C12 C13 N14 Ru1 -178.2(9) . . . . ?
C16 C13 N14 Ru1 -1(2) . . . . ?
C11 N10 N14 C13 -3.7(12) . . . . ?
C9 N10 N14 C13 169.1(10) . . . . ?
C11 N10 N14 Ru1 178.4(8) . . . . ?
C9 N10 N14 Ru1 -8.8(12) . . . . ?
C41 P1 C21 C26 122.9(11) . . . . ?
C31 P1 C21 C26 15.7(12) . . . . ?
Ru1 P1 C21 C26 -113.1(10) . . . . ?
C41 P1 C21 C22 -58.7(11) . . . . ?
C31 P1 C21 C22 -165.9(10) . . . . ?
Ru1 P1 C21 C22 65.3(11) . . . . ?
C26 C21 C22 C23 2.9(19) . . . . ?
P1 C21 C22 C23 -175.5(10) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C23 C24 C25 C26 -3(3) . . . . ?
C22 C21 C26 C25 -2(2) . . . . ?
P1 C21 C26 C25 176.1(12) . . . . ?
C24 C25 C26 C21 2(2) . . . . ?
C41 P1 C31 C32 -29.5(12) . . . . ?
C21 P1 C31 C32 82.1(11) . . . . ?
Ru1 P1 C31 C32 -152.3(9) . . . . ?
C41 P1 C31 C36 156.1(11) . . . . ?
C21 P1 C31 C36 -92.4(12) . . . . ?
Ru1 P1 C31 C36 33.2(12) . . . . ?
C36 C31 C32 C33 -3(2) . . . . ?
P1 C31 C32 C33 -177.7(11) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C33 C34 C35 C36 -1(3) . . . . ?
C32 C31 C36 C35 1(2) . . . . ?
P1 C31 C36 C35 175.2(12) . . . . ?
C34 C35 C36 C31 1(2) . . . . ?
C31 P1 C41 C46 -61.6(12) . . . . ?
C21 P1 C41 C46 -169.5(11) . . . . ?
Ru1 P1 C41 C46 65.6(12) . . . . ?
C31 P1 C41 C42 123.8(13) . . . . ?
C21 P1 C41 C42 15.9(15) . . . . ?
Ru1 P1 C41 C42 -109.0(13) . . . . ?
C46 C41 C42 C43 1(2) . . . . ?
P1 C41 C42 C43 175.6(13) . . . . ?
C41 C42 C43 C44 -3(3) . . . . ?
C42 C43 C44 C45 3(3) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C42 C41 C46 C45 0(2) . . . . ?
P1 C41 C46 C45 -174.6(11) . . . . ?
C44 C45 C46 C41 0(2) . . . . ?

_refine_diff_density_max         1.842
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.174

_shelxl_version_number           2013-4

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_new-mer
_database_code_depnum_ccdc_archive 'CCDC 1030325'
_audit_update_record             
;
2017-09-21 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'(Ru 3+), 3(Cl 1-), (P C18 H15), (S N3 C12 H11)'
_chemical_formula_sum            'C30 H26 Cl3 N3 P Ru S'
_chemical_melting_point          ?

_exptl_crystal_description       rod
_exptl_crystal_colour            orange

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         698.99

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'
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      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                   10.6546(3)
_cell_length_b                   17.3387(4)
_cell_length_c                   15.9083(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.968(2)
_cell_angle_gamma                90
_cell_volume                     2910.49(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12184
_cell_measurement_theta_min      2.165
_cell_measurement_theta_max      28.49
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.967
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11504
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.169
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6134
_reflns_number_gt                4258
_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       'CrysAlis CCD'
_computing_cell_refinement       ?
_computing_data_reduction        'CrysAlis RED 171'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  CIFTAB

_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)+(0.0597P)²] 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         6134
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.20449(3) 0.15742(2) 0.43659(2) 0.03038(10) Uani 1 1 d . . . . .
Cl2 Cl 0.40810(9) 0.21106(5) 0.45705(7) 0.0436(2) Uani 1 1 d . . . . .
Cl3 Cl 0.01501(9) 0.08667(5) 0.42037(6) 0.0420(2) Uani 1 1 d . . . . .
Cl4 Cl 0.12674(11) 0.24857(6) 0.33543(7) 0.0522(3) Uani 1 1 d . . . . .
P1 P 0.12632(8) 0.24068(4) 0.53254(6) 0.0271(2) Uani 1 1 d . . . . .
C21 C -0.0169(3) 0.29688(18) 0.4940(2) 0.0327(8) Uani 1 1 d . . . . .
C22 C -0.1254(4) 0.2575(2) 0.4625(4) 0.0668(16) Uani 1 1 d . . . . .
H22 H -0.1216 0.2044 0.4551 0.080 Uiso 1 1 calc R U . . .
C23 C -0.2398(4) 0.2950(3) 0.4416(4) 0.0757(18) Uani 1 1 d . . . . .
H23 H -0.3124 0.2673 0.4211 0.091 Uiso 1 1 calc R U . . .
C24 C -0.2457(4) 0.3740(3) 0.4511(3) 0.0628(14) Uani 1 1 d . . . . .
H24 H -0.3216 0.4001 0.4354 0.075 Uiso 1 1 calc R U . . .
C25 C -0.1414(4) 0.4127(2) 0.4833(3) 0.0593(13) Uani 1 1 d . . . . .
H25 H -0.1458 0.4657 0.4912 0.071 Uiso 1 1 calc R U . . .
C26 C -0.0263(4) 0.3747(2) 0.5053(3) 0.0488(11) Uani 1 1 d . . . . .
H26 H 0.0450 0.4026 0.5278 0.059 Uiso 1 1 calc R U . . .
C31 C 0.0719(3) 0.19947(18) 0.6270(2) 0.0291(7) Uani 1 1 d . . . . .
C32 C 0.0588(3) 0.12057(19) 0.6373(2) 0.0329(8) Uani 1 1 d . . . . .
H32 H 0.0780 0.0870 0.5953 0.040 Uiso 1 1 calc R U . . .
C33 C 0.0176(4) 0.0915(2) 0.7095(3) 0.0453(10) Uani 1 1 d . . . . .
H33 H 0.0100 0.0385 0.7162 0.054 Uiso 1 1 calc R U . . .
C34 C -0.0122(4) 0.1409(3) 0.7717(3) 0.0498(11) Uani 1 1 d . . . . .
H34 H -0.0378 0.1213 0.8210 0.060 Uiso 1 1 calc R U . . .
C35 C -0.0041(4) 0.2194(3) 0.7606(3) 0.0491(10) Uani 1 1 d . . . . .
H35 H -0.0262 0.2529 0.8019 0.059 Uiso 1 1 calc R U . . .
C36 C 0.0367(4) 0.2483(2) 0.6886(3) 0.0410(9) Uani 1 1 d . . . . .
H36 H 0.0408 0.3014 0.6812 0.049 Uiso 1 1 calc R U . . .
C41 C 0.2416(3) 0.31594(18) 0.5712(2) 0.0334(8) Uani 1 1 d . . . . .
C42 C 0.2970(4) 0.3226(2) 0.6551(3) 0.0436(10) Uani 1 1 d . . . . .
H42 H 0.2742 0.2891 0.6960 0.052 Uiso 1 1 calc R U . . .
C43 C 0.3872(4) 0.3800(2) 0.6774(3) 0.0567(12) Uani 1 1 d . . . . .
H43 H 0.4251 0.3844 0.7335 0.068 Uiso 1 1 calc R U . . .
C44 C 0.4204(4) 0.4299(2) 0.6178(4) 0.0615(14) Uani 1 1 d . . . . .
H44 H 0.4791 0.4687 0.6337 0.074 Uiso 1 1 calc R U . . .
C45 C 0.3675(4) 0.4229(2) 0.5348(3) 0.0526(11) Uani 1 1 d . . . . .
H45 H 0.3911 0.4565 0.4943 0.063 Uiso 1 1 calc R U . . .
C46 C 0.2789(3) 0.3659(2) 0.5111(3) 0.0408(9) Uani 1 1 d . . . . .
H46 H 0.2440 0.3610 0.4544 0.049 Uiso 1 1 calc R U . . .
N1 N 0.2880(3) 0.06729(16) 0.5136(2) 0.0349(7) Uani 1 1 d . . . . .
C2 C 0.3316(3) 0.0572(2) 0.5990(3) 0.0375(9) Uani 1 1 d . . . . .
C3 C 0.3511(3) 0.1134(2) 0.6605(3) 0.0439(10) Uani 1 1 d . . . . .
H3 H 0.3384 0.1650 0.6459 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3894(4) 0.0930(3) 0.7438(3) 0.0598(12) Uani 1 1 d . . . . .
H4 H 0.4024 0.1307 0.7857 0.072 Uiso 1 1 calc R U . . .
C5 C 0.4088(5) 0.0151(3) 0.7651(4) 0.0794(17) Uani 1 1 d . . . . .
H5 H 0.4311 0.0012 0.8216 0.095 Uiso 1 1 calc R U . . .
C6 C 0.3956(5) -0.0406(3) 0.7043(4) 0.0790(17) Uani 1 1 d . . . . .
H6 H 0.4113 -0.0920 0.7188 0.095 Uiso 1 1 calc R U . . .
C7 C 0.3585(4) -0.0198(2) 0.6208(3) 0.0536(12) Uani 1 1 d . . . . .
S8 S 0.34598(12) -0.07725(6) 0.53160(10) 0.0688(4) Uani 1 1 d . . . . .
C9 C 0.2979(3) 0.0028(2) 0.4717(3) 0.0426(10) Uani 1 1 d . . . . .
N10 N 0.2783(3) 0.00296(18) 0.3843(2) 0.0499(9) Uani 1 1 d . . . . .
C11 C 0.2908(4) -0.0547(3) 0.3273(4) 0.0658(15) Uani 1 1 d . . . . .
C12 C 0.2795(5) -0.0177(3) 0.2518(4) 0.0754(17) Uani 1 1 d . . . . .
H12 H 0.2832 -0.0409 0.1995 0.090 Uiso 1 1 calc R U . . .
C13 C 0.2609(4) 0.0623(3) 0.2652(3) 0.0579(12) Uani 1 1 d . . . . .
N14 N 0.2616(3) 0.07429(19) 0.3471(2) 0.0475(8) Uani 1 1 d . . . . .
C15 C 0.3095(5) -0.1370(3) 0.3482(4) 0.0835(19) Uani 1 1 d . . . . .
H15A H 0.3922 -0.1445 0.3797 0.125 Uiso 1 1 calc R U . . .
H15B H 0.3023 -0.1666 0.2967 0.125 Uiso 1 1 calc R U . . .
H15C H 0.2463 -0.1537 0.3817 0.125 Uiso 1 1 calc R U . . .
C16 C 0.2485(5) 0.1262(4) 0.2028(3) 0.0816(17) Uani 1 1 d . . . . .
H16A H 0.1604 0.1362 0.1843 0.122 Uiso 1 1 calc R U . . .
H16B H 0.2893 0.1120 0.1548 0.122 Uiso 1 1 calc R U . . .
H16C H 0.2879 0.1717 0.2287 0.122 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.105(3) . ?
Ru1 N14 2.172(3) . ?
Ru1 Cl4 2.3247(10) . ?
Ru1 P1 2.3368(9) . ?
Ru1 Cl2 2.3413(9) . ?
Ru1 Cl3 2.3458(9) . ?
P1 C31 1.829(4) . ?
P1 C41 1.839(3) . ?
P1 C21 1.842(3) . ?
C21 C26 1.367(5) . ?
C21 C22 1.376(5) . ?
C22 C23 1.381(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.338(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C36 1.386(5) . ?
C31 C32 1.387(4) . ?
C32 C33 1.381(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.387(5) . ?
C41 C46 1.389(5) . ?
C42 C43 1.395(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.366(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.367(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.382(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
N1 C9 1.314(5) . ?
N1 C2 1.385(5) . ?
C2 C3 1.377(6) . ?
C2 C7 1.399(5) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.360(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(7) . ?
C6 H6 0.9300 . ?
C7 S8 1.723(5) . ?
S8 C9 1.720(4) . ?
C9 N10 1.377(6) . ?
N10 N14 1.372(5) . ?
N10 C11 1.368(5) . ?
C11 C12 1.352(8) . ?
C11 C15 1.474(7) . ?
C12 C13 1.422(7) . ?
C12 H12 0.9300 . ?
C13 N14 1.319(5) . ?
C13 C16 1.480(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
N1 Ru1 N14 75.78(13) . . ?
N1 Ru1 Cl4 171.39(9) . . ?
N14 Ru1 Cl4 95.90(10) . . ?
N1 Ru1 P1 103.82(9) . . ?
N14 Ru1 P1 174.92(9) . . ?
Cl4 Ru1 P1 84.67(4) . . ?
N1 Ru1 Cl2 84.56(8) . . ?
N14 Ru1 Cl2 90.93(9) . . ?
Cl4 Ru1 Cl2 93.47(4) . . ?
P1 Ru1 Cl2 94.07(3) . . ?
N1 Ru1 Cl3 87.92(8) . . ?
N14 Ru1 Cl3 84.04(9) . . ?
Cl4 Ru1 Cl3 93.48(4) . . ?
P1 Ru1 Cl3 90.90(3) . . ?
Cl2 Ru1 Cl3 171.80(3) . . ?
C31 P1 C41 105.99(17) . . ?
C31 P1 C21 97.91(16) . . ?
C41 P1 C21 102.71(15) . . ?
C31 P1 Ru1 118.52(11) . . ?
C41 P1 Ru1 112.02(13) . . ?
C21 P1 Ru1 117.60(12) . . ?
C26 C21 C22 117.7(3) . . ?
C26 C21 P1 123.5(3) . . ?
C22 C21 P1 118.3(3) . . ?
C21 C22 C23 121.5(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 120.8(4) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C36 C31 C32 118.5(3) . . ?
C36 C31 P1 119.4(3) . . ?
C32 C31 P1 122.1(3) . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C42 C41 C46 119.1(3) . . ?
C42 C41 P1 123.8(3) . . ?
C46 C41 P1 117.0(3) . . ?
C41 C42 C43 119.4(4) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.5(4) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C9 N1 C2 110.5(3) . . ?
C9 N1 Ru1 113.2(3) . . ?
C2 N1 Ru1 136.2(2) . . ?
C3 C2 N1 127.2(3) . . ?
C3 C2 C7 119.6(4) . . ?
N1 C2 C7 113.2(4) . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 121.1(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.1(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C2 120.6(5) . . ?
C6 C7 S8 128.4(4) . . ?
C2 C7 S8 110.9(3) . . ?
C9 S8 C7 88.5(2) . . ?
N1 C9 N10 119.9(3) . . ?
N1 C9 S8 116.4(3) . . ?
N10 C9 S8 123.6(3) . . ?
N14 N10 C11 113.0(4) . . ?
N14 N10 C9 115.5(3) . . ?
C11 N10 C9 130.7(4) . . ?
C12 C11 N10 103.7(4) . . ?
C12 C11 C15 130.7(5) . . ?
N10 C11 C15 125.5(6) . . ?
C11 C12 C13 109.1(4) . . ?
C11 C12 H12 125.4 . . ?
C13 C12 H12 125.4 . . ?
N14 C13 C12 108.6(5) . . ?
N14 C13 C16 122.2(4) . . ?
C12 C13 C16 129.1(5) . . ?
C13 N14 N10 105.5(4) . . ?
C13 N14 Ru1 142.0(3) . . ?
N10 N14 Ru1 110.3(3) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C21 C26 101.5(4) . . . . ?
C41 P1 C21 C26 -6.9(4) . . . . ?
Ru1 P1 C21 C26 -130.4(3) . . . . ?
C31 P1 C21 C22 -69.5(4) . . . . ?
C41 P1 C21 C22 -178.0(4) . . . . ?
Ru1 P1 C21 C22 58.6(4) . . . . ?
C26 C21 C22 C23 0.9(8) . . . . ?
P1 C21 C22 C23 172.5(5) . . . . ?
C21 C22 C23 C24 1.0(10) . . . . ?
C22 C23 C24 C25 -2.3(9) . . . . ?
C23 C24 C25 C26 1.6(9) . . . . ?
C22 C21 C26 C25 -1.6(7) . . . . ?
P1 C21 C26 C25 -172.7(4) . . . . ?
C24 C25 C26 C21 0.4(8) . . . . ?
C41 P1 C31 C36 47.0(3) . . . . ?
C21 P1 C31 C36 -58.7(3) . . . . ?
Ru1 P1 C31 C36 173.8(2) . . . . ?
C41 P1 C31 C32 -136.1(3) . . . . ?
C21 P1 C31 C32 118.1(3) . . . . ?
Ru1 P1 C31 C32 -9.3(3) . . . . ?
C36 C31 C32 C33 -3.2(5) . . . . ?
P1 C31 C32 C33 179.9(3) . . . . ?
C31 C32 C33 C34 0.7(6) . . . . ?
C32 C33 C34 C35 1.7(6) . . . . ?
C33 C34 C35 C36 -1.6(6) . . . . ?
C34 C35 C36 C31 -1.0(6) . . . . ?
C32 C31 C36 C35 3.3(5) . . . . ?
P1 C31 C36 C35 -179.7(3) . . . . ?
C31 P1 C41 C42 15.4(4) . . . . ?
C21 P1 C41 C42 117.6(3) . . . . ?
Ru1 P1 C41 C42 -115.2(3) . . . . ?
C31 P1 C41 C46 -168.0(3) . . . . ?
C21 P1 C41 C46 -65.8(3) . . . . ?
Ru1 P1 C41 C46 61.3(3) . . . . ?
C46 C41 C42 C43 1.1(6) . . . . ?
P1 C41 C42 C43 177.6(3) . . . . ?
C41 C42 C43 C44 0.6(6) . . . . ?
C42 C43 C44 C45 -1.5(7) . . . . ?
C43 C44 C45 C46 0.9(7) . . . . ?
C44 C45 C46 C41 0.8(6) . . . . ?
C42 C41 C46 C45 -1.7(6) . . . . ?
P1 C41 C46 C45 -178.5(3) . . . . ?
C9 N1 C2 C3 171.1(4) . . . . ?
Ru1 N1 C2 C3 -12.0(6) . . . . ?
C9 N1 C2 C7 -8.0(5) . . . . ?
Ru1 N1 C2 C7 168.8(3) . . . . ?
N1 C2 C3 C4 176.9(4) . . . . ?
C7 C2 C3 C4 -3.9(6) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 C6 2.8(8) . . . . ?
C4 C5 C6 C7 -2.1(9) . . . . ?
C5 C6 C7 C2 -1.7(8) . . . . ?
C5 C6 C7 S8 174.8(4) . . . . ?
C3 C2 C7 C6 4.7(7) . . . . ?
N1 C2 C7 C6 -176.1(4) . . . . ?
C3 C2 C7 S8 -172.3(3) . . . . ?
N1 C2 C7 S8 6.9(4) . . . . ?
C6 C7 S8 C9 -179.8(5) . . . . ?
C2 C7 S8 C9 -3.0(3) . . . . ?
C2 N1 C9 N10 -170.0(3) . . . . ?
Ru1 N1 C9 N10 12.3(4) . . . . ?
C2 N1 C9 S8 5.8(4) . . . . ?
Ru1 N1 C9 S8 -171.88(18) . . . . ?
C7 S8 C9 N1 -1.6(3) . . . . ?
C7 S8 C9 N10 174.0(3) . . . . ?
N1 C9 N10 N14 6.3(5) . . . . ?
S8 C9 N10 N14 -169.2(3) . . . . ?
N1 C9 N10 C11 175.3(4) . . . . ?
S8 C9 N10 C11 -0.1(6) . . . . ?
N14 N10 C11 C12 -1.0(5) . . . . ?
C9 N10 C11 C12 -170.2(4) . . . . ?
N14 N10 C11 C15 -179.9(4) . . . . ?
C9 N10 C11 C15 10.9(7) . . . . ?
N10 C11 C12 C13 0.3(5) . . . . ?
C15 C11 C12 C13 179.1(4) . . . . ?
C11 C12 C13 N14 0.4(5) . . . . ?
C11 C12 C13 C16 177.4(4) . . . . ?
C12 C13 N14 N10 -0.9(4) . . . . ?
C16 C13 N14 N10 -178.2(4) . . . . ?
C12 C13 N14 Ru1 -161.1(4) . . . . ?
C16 C13 N14 Ru1 21.6(7) . . . . ?
C11 N10 N14 C13 1.2(4) . . . . ?
C9 N10 N14 C13 172.2(3) . . . . ?
C11 N10 N14 Ru1 168.4(3) . . . . ?
C9 N10 N14 Ru1 -20.6(4) . . . . ?

_refine_diff_density_max         1.127
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.100

_shelxl_version_number           2013-4

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_mr64shape
_database_code_depnum_ccdc_archive 'CCDC 1826278'
loop_
_audit_author_name
_audit_author_address
'Tadeusz M. MuzioB'
'Nicolaus Copernicus University in Torun, Faculty of Chemistry'
_audit_update_record             
;
2018-02-27 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'(Ru 3+), (Cl 1-)3, (P C18 H15), (S N3 C12 H11), (C2 H6 O)'
_chemical_formula_sum            'C32 H32 Cl3 N3 O P Ru S'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            black

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         745.05

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'
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                   10.0260(10)
_cell_length_b                   11.6073(13)
_cell_length_c                   15.3369(12)
_cell_angle_alpha                80.329(8)
_cell_angle_beta                 88.746(7)
_cell_angle_gamma                65.886(10)
_cell_volume                     1603.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11121
_cell_measurement_theta_min      2.171
_cell_measurement_theta_max      28.54
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             758
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.885
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10423
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6558
_reflns_number_gt                5205
_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       'CrysAlis CCD'
_computing_cell_refinement       ?
_computing_data_reduction        'CrysAlis RED 171'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  CIFTAB

_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)+(0.0454P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6558
_refine_ls_number_parameters     391
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.19019(3) 0.48551(3) 0.24961(2) 0.03016(10) Uani 1 1 d . . . . .
Cl1 Cl 0.06330(11) 0.69568(9) 0.15676(7) 0.0516(3) Uani 1 1 d . . . . .
Cl2 Cl 0.41250(9) 0.50125(10) 0.22798(6) 0.0464(2) Uani 1 1 d . . . . .
Cl3 Cl 0.16171(10) 0.57892(10) 0.37396(7) 0.0501(3) Uani 1 1 d . . . . .
N1 N 0.1823(3) 0.4052(2) 0.13703(17) 0.0276(6) Uani 1 1 d . . . . .
C2 C 0.2653(3) 0.3776(3) 0.0623(2) 0.0322(7) Uani 1 1 d . . . . .
C3 C 0.3974(4) 0.3873(4) 0.0457(2) 0.0409(9) Uani 1 1 d . . . . .
H3 H 0.4393 0.4172 0.0852 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4653(4) 0.3514(4) -0.0307(3) 0.0492(10) Uani 1 1 d . . . . .
H4 H 0.5536 0.3578 -0.0425 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4051(4) 0.3065(4) -0.0898(3) 0.0524(10) Uani 1 1 d . . . . .
H5 H 0.4537 0.2827 -0.1405 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2744(4) 0.2964(4) -0.0750(3) 0.0472(9) Uani 1 1 d . . . . .
H6 H 0.2334 0.2665 -0.1150 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2053(4) 0.3326(3) 0.0020(2) 0.0349(8) Uani 1 1 d . . . . .
S8 S 0.04176(10) 0.32631(9) 0.03768(6) 0.0391(2) Uani 1 1 d . . . . .
C9 C 0.0662(3) 0.3804(3) 0.1306(2) 0.0294(7) Uani 1 1 d . . . . .
N10 N -0.0324(3) 0.4057(3) 0.19584(18) 0.0328(6) Uani 1 1 d . . . . .
C11 C -0.1620(3) 0.3913(3) 0.2082(2) 0.0404(9) Uani 1 1 d . . . . .
C12 C -0.2242(4) 0.4525(4) 0.2747(3) 0.0479(10) Uani 1 1 d . . . . .
H12 H -0.3128 0.4592 0.2982 0.057 Uiso 1 1 calc R U . . .
C13 C -0.1326(4) 0.5047(4) 0.3029(2) 0.0438(9) Uani 1 1 d . . . . .
N14 N -0.0141(3) 0.4753(3) 0.25648(18) 0.0328(6) Uani 1 1 d . . . . .
C15 C -0.2116(4) 0.3187(4) 0.1549(3) 0.0594(12) Uani 1 1 d . . . . .
H15A H -0.2927 0.3055 0.1819 0.089 Uiso 1 1 calc R U . . .
H15B H -0.1327 0.2372 0.1524 0.089 Uiso 1 1 calc R U . . .
H15C H -0.2414 0.3664 0.0959 0.089 Uiso 1 1 calc R U . . .
C16 C -0.1642(4) 0.5850(5) 0.3726(3) 0.0685(14) Uani 1 1 d . . . . .
H16A H -0.0904 0.5433 0.4199 0.103 Uiso 1 1 calc R U . . .
H16B H -0.2582 0.5970 0.3950 0.103 Uiso 1 1 calc R U . . .
H16C H -0.1644 0.6668 0.3480 0.103 Uiso 1 1 calc R U . . .
P1 P 0.31590(9) 0.28070(8) 0.33703(6) 0.0312(2) Uani 1 1 d . . . . .
C21 C 0.1869(4) 0.2083(3) 0.3711(2) 0.0356(8) Uani 1 1 d . . . . .
C22 C 0.0890(4) 0.2601(4) 0.4345(3) 0.0500(10) Uani 1 1 d . . . . .
H22 H 0.0962 0.3243 0.4604 0.060 Uiso 1 1 calc R U . . .
C23 C -0.0176(4) 0.2179(4) 0.4593(3) 0.0597(11) Uani 1 1 d . . . . .
H23 H -0.0807 0.2525 0.5025 0.072 Uiso 1 1 calc R U . . .
C24 C -0.0320(4) 0.1250(4) 0.4207(3) 0.0590(12) Uani 1 1 d . . . . .
H24 H -0.1058 0.0977 0.4365 0.071 Uiso 1 1 calc R U . . .
C25 C 0.0632(5) 0.0734(4) 0.3589(3) 0.0576(11) Uani 1 1 d . . . . .
H25 H 0.0543 0.0097 0.3331 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1738(4) 0.1137(3) 0.3335(3) 0.0444(9) Uani 1 1 d . . . . .
H26 H 0.2382 0.0768 0.2914 0.053 Uiso 1 1 calc R U . . .
C31 C 0.4088(4) 0.2697(3) 0.4412(2) 0.0361(8) Uani 1 1 d . . . . .
C32 C 0.4818(4) 0.3467(4) 0.4477(2) 0.0432(9) Uani 1 1 d . . . . .
H32 H 0.4740 0.4118 0.4009 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5668(4) 0.3276(4) 0.5238(3) 0.0525(10) Uani 1 1 d . . . . .
H33 H 0.6170 0.3789 0.5270 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5771(5) 0.2340(4) 0.5938(3) 0.0584(11) Uani 1 1 d . . . . .
H34 H 0.6328 0.2223 0.6448 0.070 Uiso 1 1 calc R U . . .
C35 C 0.5042(5) 0.1568(4) 0.5884(3) 0.0601(11) Uani 1 1 d . . . . .
H35 H 0.5112 0.0930 0.6359 0.072 Uiso 1 1 calc R U . . .
C36 C 0.4211(4) 0.1736(4) 0.5129(2) 0.0463(9) Uani 1 1 d . . . . .
H36 H 0.3731 0.1207 0.5098 0.056 Uiso 1 1 calc R U . . .
C41 C 0.4641(4) 0.1641(3) 0.2839(2) 0.0382(8) Uani 1 1 d . . . . .
C42 C 0.4377(4) 0.1260(4) 0.2075(3) 0.0480(9) Uani 1 1 d . . . . .
H42 H 0.3431 0.1610 0.1820 0.058 Uiso 1 1 calc R U . . .
C43 C 0.5492(5) 0.0371(4) 0.1686(3) 0.0611(12) Uani 1 1 d . . . . .
H43 H 0.5293 0.0128 0.1174 0.073 Uiso 1 1 calc R U . . .
C44 C 0.6913(5) -0.0164(5) 0.2061(4) 0.0755(15) Uani 1 1 d . . . . .
H44 H 0.7670 -0.0767 0.1805 0.091 Uiso 1 1 calc R U . . .
C45 C 0.7175(5) 0.0215(5) 0.2810(4) 0.0834(17) Uani 1 1 d . . . . .
H45 H 0.8120 -0.0139 0.3067 0.100 Uiso 1 1 calc R U . . .
C46 C 0.6067(4) 0.1110(4) 0.3192(3) 0.0609(12) Uani 1 1 d . . . . .
H46 H 0.6279 0.1362 0.3697 0.073 Uiso 1 1 calc R U . . .
O51 O 0.2466(7) 0.8675(5) 0.1923(4) 0.1106(19) Uani 0.83 1 d D U P A 1
H51 H 0.270(9) 0.794(3) 0.171(5) 0.166 Uiso 0.83 1 d D U P B 1
O54 O 0.111(3) 0.915(3) 0.209(2) 0.113(8) Uani 0.17 1 d . U P A 2
C52 C 0.1553(9) 0.9645(6) 0.1319(5) 0.118(2) Uani 1 1 d D U . . .
H52A H 0.1479 1.0450 0.1464 0.142 Uiso 1 1 calc R U . A 1
H52B H 0.0587 0.9642 0.1351 0.142 Uiso 1 1 calc R U . A 1
C53 C 0.2017(8) 0.9570(7) 0.0427(5) 0.133(3) Uani 1 1 d . . . . .
H53A H 0.1766 0.8956 0.0203 0.199 Uiso 1 1 calc R U . . .
H53B H 0.3057 0.9309 0.0424 0.199 Uiso 1 1 calc R U . . .
H53C H 0.1537 1.0395 0.0059 0.199 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N14 2.098(3) . ?
Ru1 N1 2.113(3) . ?
Ru1 Cl3 2.3048(10) . ?
Ru1 Cl2 2.3219(9) . ?
Ru1 P1 2.3649(10) . ?
Ru1 Cl1 2.4442(10) . ?
N1 C9 1.317(4) . ?
N1 C2 1.404(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.390(4) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(5) . ?
C6 H6 0.9300 . ?
C7 S8 1.743(3) . ?
S8 C9 1.711(3) . ?
C9 N10 1.372(4) . ?
N10 C11 1.382(4) . ?
N10 N14 1.390(4) . ?
C11 C12 1.337(5) . ?
C11 C15 1.489(5) . ?
C12 C13 1.399(5) . ?
C12 H12 0.9300 . ?
C13 N14 1.322(4) . ?
C13 C16 1.480(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
P1 C31 1.826(3) . ?
P1 C41 1.838(4) . ?
P1 C21 1.834(3) . ?
C21 C26 1.375(5) . ?
C21 C22 1.394(5) . ?
C22 C23 1.369(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.382(5) . ?
C31 C36 1.397(5) . ?
C32 C33 1.393(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.366(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.386(5) . ?
C41 C46 1.385(5) . ?
C42 C43 1.380(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.393(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.363(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.375(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
O51 C52 1.344(8) . ?
O51 H51 0.90(4) . ?
O54 C52 1.37(3) . ?
C52 C53 1.441(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

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
N14 Ru1 N1 77.36(10) . . ?
N14 Ru1 Cl3 94.04(8) . . ?
N1 Ru1 Cl3 171.27(7) . . ?
N14 Ru1 Cl2 174.74(8) . . ?
N1 Ru1 Cl2 98.37(7) . . ?
Cl3 Ru1 Cl2 90.13(4) . . ?
N14 Ru1 P1 94.11(8) . . ?
N1 Ru1 P1 91.97(7) . . ?
Cl3 Ru1 P1 90.19(4) . . ?
Cl2 Ru1 P1 89.07(3) . . ?
N14 Ru1 Cl1 86.43(8) . . ?
N1 Ru1 Cl1 87.15(7) . . ?
Cl3 Ru1 Cl1 90.79(4) . . ?
Cl2 Ru1 Cl1 90.31(4) . . ?
P1 Ru1 Cl1 178.84(3) . . ?
C9 N1 C2 109.6(3) . . ?
C9 N1 Ru1 113.9(2) . . ?
C2 N1 Ru1 136.4(2) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 N1 127.1(3) . . ?
C7 C2 N1 113.5(3) . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 117.7(4) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 H6 121.2 . . ?
C2 C7 C6 121.8(3) . . ?
C2 C7 S8 111.2(2) . . ?
C6 C7 S8 127.0(3) . . ?
C9 S8 C7 87.99(15) . . ?
N1 C9 N10 118.7(3) . . ?
N1 C9 S8 117.8(2) . . ?
N10 C9 S8 123.4(2) . . ?
C9 N10 C11 132.7(3) . . ?
C9 N10 N14 116.4(2) . . ?
C11 N10 N14 110.3(3) . . ?
C12 C11 N10 106.1(3) . . ?
C12 C11 C15 130.6(3) . . ?
N10 C11 C15 123.4(3) . . ?
C11 C12 C13 108.1(3) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
N14 C13 C12 110.3(3) . . ?
N14 C13 C16 124.2(3) . . ?
C12 C13 C16 125.5(3) . . ?
C13 N14 N10 105.2(3) . . ?
C13 N14 Ru1 142.4(2) . . ?
N10 N14 Ru1 112.23(18) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C31 P1 C41 101.13(16) . . ?
C31 P1 C21 103.59(16) . . ?
C41 P1 C21 106.72(16) . . ?
C31 P1 Ru1 118.37(11) . . ?
C41 P1 Ru1 115.90(12) . . ?
C21 P1 Ru1 109.83(11) . . ?
C26 C21 C22 118.4(3) . . ?
C26 C21 P1 124.2(3) . . ?
C22 C21 P1 117.2(3) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 121.5(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 119.5(4) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C32 C31 C36 118.5(3) . . ?
C32 C31 P1 120.9(3) . . ?
C36 C31 P1 120.3(3) . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C41 C46 117.6(4) . . ?
C42 C41 P1 121.5(3) . . ?
C46 C41 P1 120.9(3) . . ?
C43 C42 C41 121.2(4) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 118.7(4) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 121.1(5) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 121.2(4) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C52 O51 H51 108(4) . . ?
O51 C52 C53 113.2(8) . . ?
O54 C52 C53 151.3(12) . . ?
O51 C52 H52A 108.9 . . ?
C53 C52 H52A 108.9 . . ?
O51 C52 H52B 108.9 . . ?
C53 C52 H52B 108.9 . . ?
H52A C52 H52B 107.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C2 C3 -177.9(3) . . . . ?
Ru1 N1 C2 C3 7.0(5) . . . . ?
C9 N1 C2 C7 0.1(4) . . . . ?
Ru1 N1 C2 C7 -175.0(2) . . . . ?
C7 C2 C3 C4 -0.1(5) . . . . ?
N1 C2 C3 C4 177.8(3) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C3 C2 C7 C6 0.2(5) . . . . ?
N1 C2 C7 C6 -178.0(3) . . . . ?
C3 C2 C7 S8 179.0(3) . . . . ?
N1 C2 C7 S8 0.8(4) . . . . ?
C5 C6 C7 C2 0.0(5) . . . . ?
C5 C6 C7 S8 -178.6(3) . . . . ?
C2 C7 S8 C9 -1.1(3) . . . . ?
C6 C7 S8 C9 177.6(3) . . . . ?
C2 N1 C9 N10 -177.6(3) . . . . ?
Ru1 N1 C9 N10 -1.3(4) . . . . ?
C2 N1 C9 S8 -1.1(4) . . . . ?
Ru1 N1 C9 S8 175.24(14) . . . . ?
C7 S8 C9 N1 1.3(3) . . . . ?
C7 S8 C9 N10 177.7(3) . . . . ?
N1 C9 N10 C11 179.8(3) . . . . ?
S8 C9 N10 C11 3.5(5) . . . . ?
N1 C9 N10 N14 10.2(4) . . . . ?
S8 C9 N10 N14 -166.1(2) . . . . ?
C9 N10 C11 C12 -169.2(3) . . . . ?
N14 N10 C11 C12 0.8(4) . . . . ?
C9 N10 C11 C15 11.4(6) . . . . ?
N14 N10 C11 C15 -178.6(3) . . . . ?
N10 C11 C12 C13 0.2(4) . . . . ?
C15 C11 C12 C13 179.5(4) . . . . ?
C11 C12 C13 N14 -1.1(5) . . . . ?
C11 C12 C13 C16 177.1(4) . . . . ?
C12 C13 N14 N10 1.5(4) . . . . ?
C16 C13 N14 N10 -176.7(4) . . . . ?
C12 C13 N14 Ru1 -172.2(3) . . . . ?
C16 C13 N14 Ru1 9.5(7) . . . . ?
C9 N10 N14 C13 170.4(3) . . . . ?
C11 N10 N14 C13 -1.4(4) . . . . ?
C9 N10 N14 Ru1 -13.7(3) . . . . ?
C11 N10 N14 Ru1 174.5(2) . . . . ?
C31 P1 C21 C26 -129.4(3) . . . . ?
C41 P1 C21 C26 -23.2(4) . . . . ?
Ru1 P1 C21 C26 103.2(3) . . . . ?
C31 P1 C21 C22 55.7(3) . . . . ?
C41 P1 C21 C22 161.9(3) . . . . ?
Ru1 P1 C21 C22 -71.7(3) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
P1 C21 C22 C23 175.4(3) . . . . ?
C21 C22 C23 C24 -1.3(6) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C22 C21 C26 C25 0.6(5) . . . . ?
P1 C21 C26 C25 -174.3(3) . . . . ?
C24 C25 C26 C21 -0.4(6) . . . . ?
C41 P1 C31 C32 89.2(3) . . . . ?
C21 P1 C31 C32 -160.4(3) . . . . ?
Ru1 P1 C31 C32 -38.6(3) . . . . ?
C41 P1 C31 C36 -83.8(3) . . . . ?
C21 P1 C31 C36 26.7(3) . . . . ?
Ru1 P1 C31 C36 148.5(3) . . . . ?
C36 C31 C32 C33 0.7(6) . . . . ?
P1 C31 C32 C33 -172.3(3) . . . . ?
C31 C32 C33 C34 -1.3(6) . . . . ?
C32 C33 C34 C35 0.9(7) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C34 C35 C36 C31 -0.5(7) . . . . ?
C32 C31 C36 C35 0.1(6) . . . . ?
P1 C31 C36 C35 173.2(3) . . . . ?
C31 P1 C41 C42 170.3(3) . . . . ?
C21 P1 C41 C42 62.3(3) . . . . ?
Ru1 P1 C41 C42 -60.4(3) . . . . ?
C31 P1 C41 C46 -9.6(4) . . . . ?
C21 P1 C41 C46 -117.6(3) . . . . ?
Ru1 P1 C41 C46 119.8(3) . . . . ?
C46 C41 C42 C43 0.8(6) . . . . ?
P1 C41 C42 C43 -179.1(3) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
C42 C43 C44 C45 -0.4(8) . . . . ?
C43 C44 C45 C46 -0.3(8) . . . . ?
C44 C45 C46 C41 1.2(8) . . . . ?
C42 C41 C46 C45 -1.4(7) . . . . ?
P1 C41 C46 C45 178.4(4) . . . . ?

_refine_diff_density_max         0.653
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.099

_shelxl_version_number           2013-4

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

