# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2082824'
loop_
_audit_author_name
_audit_author_address
'Suman Dhara'
;PhD student
India
;
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 N O5 Ru S2'
_chemical_formula_sum            'C18 H22 N O5 Ru S2'
_chemical_formula_weight         497.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40S4N3O4Ru2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.1204(5)
_cell_length_b                   14.6197(12)
_cell_length_c                   22.6698(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2691.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.3540
_cell_measurement_theta_min      3.5820
_shelx_estimated_absorpt_T_max   0.137
_shelx_estimated_absorpt_T_min   0.070
_exptl_absorpt_coefficient_mu    6.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.89
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.52
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1600
_diffrn_reflns_av_unetI/netI     0.1191
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22713
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        64.983
_diffrn_reflns_theta_max         64.983
_diffrn_reflns_theta_min         3.900
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -135.00 -33.00   1.00    8.00    -- -101.00  72.00  36.00  102
  2  ω    -66.00  54.00   1.00    8.00    --  -32.00  72.00-180.00  120
  3  ω    -87.00 -11.00   1.00    8.00    -- -101.00  72.00 108.00   76
  4  ω   -156.00 -86.00   1.00    8.00    -- -101.00 -72.00-108.00   70
  5  ω    -89.00 -59.00   1.00    8.00    --  -32.00   0.00-108.00   30
  6  ω    -97.00 -67.00   1.00    8.00    -- -101.00  72.00-180.00   30
  7  ω   -162.00 -29.00   1.00    8.00    -- -101.00   0.00 108.00  133
  8  ω   -135.00 -68.00   1.00    8.00    -- -101.00  72.00-108.00   67
  9  ω    -97.00  10.00   1.00    8.00    --  -32.00   0.00-180.00  107
 10  ω   -189.00 -84.00   1.00    8.00    -- -101.00 -72.00-180.00  105
 11  ω   -189.00 -84.00   1.00    8.00    -- -101.00 -72.00-180.00  105
 12  ω   -189.00 -84.00   1.00    8.00    -- -101.00 -72.00-180.00  105
 13  ω   -189.00 -84.00   1.00    8.00    -- -101.00 -72.00-180.00  105
 14  ω   -189.00 -84.00   1.00    8.00    -- -101.00 -72.00-180.00  105
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1818153000
_diffrn_orient_matrix_UB_12      -0.0192587000
_diffrn_orient_matrix_UB_13      0.0150344000
_diffrn_orient_matrix_UB_21      0.0534263000
_diffrn_orient_matrix_UB_22      0.0479632000
_diffrn_orient_matrix_UB_23      -0.0573837000
_diffrn_orient_matrix_UB_31      0.0103739000
_diffrn_orient_matrix_UB_32      0.0917499000
_diffrn_orient_matrix_UB_33      0.0331933000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3480
_reflns_number_total             4569
_reflns_odcompleteness_completeness 98.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.91
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 
;
 Flack x determined using 1047 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1080P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5A), C10(H10), C6(H6), C15(H15)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C18(H18A,H18B,
 H18C), C13(H13A,H13B,H13C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.58776(12) 0.54964(7) 0.72631(4) 0.0377(3) Uani 1 1 d . . . . .
S1 S 0.4744(4) 0.4111(3) 0.74671(14) 0.0419(8) Uani 1 1 d . . . . .
S2 S 0.3777(5) 0.4109(3) 0.61472(15) 0.0493(9) Uani 1 1 d . . . . .
O1 O 0.3953(12) 0.5949(7) 0.6790(4) 0.045(2) Uani 1 1 d . . . . .
O3 O 0.6885(12) 0.5103(7) 0.6490(4) 0.044(2) Uani 1 1 d . . . . .
O5 O 0.7013(11) 0.6789(7) 0.7143(4) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.774668 0.638838 0.710694 0.065 Uiso 1 1 calc GR . . . .
O4 O 0.7894(10) 0.5094(6) 0.7729(4) 0.041(2) Uani 1 1 d . . . . .
O2 O 0.4997(11) 0.5996(7) 0.8037(4) 0.044(2) Uani 1 1 d . . . . .
N1 N 0.3079(16) 0.2855(8) 0.6905(5) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.2411(17) 0.2550(10) 0.6359(6) 0.039(3) Uani 1 1 d . . . . .
C3 C 0.2092(19) 0.2969(12) 0.5327(6) 0.050(4) Uani 1 1 d . . . . .
H3 H 0.224931 0.339220 0.501374 0.059 Uiso 1 1 calc R . . . .
C2 C 0.2664(17) 0.3160(10) 0.5902(6) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.2674(17) 0.6365(10) 0.7022(7) 0.042(3) Uani 1 1 d . . . . .
C4 C 0.1301(17) 0.2153(11) 0.5235(6) 0.046(4) Uani 1 1 d . . . . .
H4 H 0.092098 0.199737 0.485140 0.055 Uiso 1 1 calc R . . . .
C1 C 0.3780(15) 0.3624(9) 0.6862(6) 0.036(3) Uani 1 1 d . . . . .
C14 C 0.8173(19) 0.4624(11) 0.6459(7) 0.051(4) Uani 1 1 d . . . . .
C12 C 0.322(2) 0.6813(17) 0.8665(8) 0.073(6) Uani 1 1 d . . . . .
H12A H 0.272383 0.632449 0.890216 0.109 Uiso 1 1 calc GR . . . .
H12B H 0.242448 0.731044 0.861485 0.109 Uiso 1 1 calc GR . . . .
H12C H 0.420357 0.704527 0.886580 0.109 Uiso 1 1 calc GR . . . .
C17 C 1.0243(19) 0.4289(13) 0.7954(8) 0.065(5) Uani 1 1 d . . . . .
H17A H 1.007261 0.461309 0.832749 0.098 Uiso 1 1 calc GR . . . .
H17B H 1.134686 0.442499 0.780282 0.098 Uiso 1 1 calc GR . . . .
H17C H 1.013488 0.362936 0.801868 0.098 Uiso 1 1 calc GR . . . .
C11 C 0.3697(19) 0.6438(12) 0.8066(7) 0.052(4) Uani 1 1 d . . . . .
C8 C 0.1365(17) 0.6601(14) 0.6594(8) 0.062(5) Uani 1 1 d . . . . .
H8A H 0.176640 0.707671 0.632604 0.093 Uiso 1 1 calc GR . . . .
H8B H 0.039595 0.682701 0.680710 0.093 Uiso 1 1 calc GR . . . .
H8C H 0.106457 0.605581 0.636707 0.093 Uiso 1 1 calc GR . . . .
C5 C 0.1059(18) 0.1568(13) 0.5691(6) 0.056(4) Uani 1 1 d . . . . .
H5A H 0.050707 0.100739 0.561432 0.067 Uiso 1 1 calc R . . . .
C16 C 0.9003(17) 0.4591(11) 0.7523(7) 0.048(3) Uani 1 1 d . . . . .
C18 C 0.686(2) 0.7285(13) 0.6601(6) 0.059(4) Uani 1 1 d . . . . .
H18A H 0.693349 0.685905 0.626835 0.089 Uiso 1 1 calc GR . . . .
H18B H 0.773896 0.773933 0.657302 0.089 Uiso 1 1 calc GR . . . .
H18C H 0.578603 0.759507 0.659099 0.089 Uiso 1 1 calc GR . . . .
C13 C 0.8630(19) 0.4313(14) 0.5830(6) 0.061(5) Uani 1 1 d . . . . .
H13A H 0.763638 0.429810 0.558448 0.091 Uiso 1 1 calc GR . . . .
H13B H 0.911884 0.370062 0.584504 0.091 Uiso 1 1 calc GR . . . .
H13C H 0.942471 0.474307 0.565961 0.091 Uiso 1 1 calc GR . . . .
C10 C 0.2540(18) 0.6603(12) 0.7617(6) 0.052(4) Uani 1 1 d . . . . .
H10 H 0.155968 0.691152 0.773014 0.062 Uiso 1 1 calc R . . . .
C6 C 0.1572(18) 0.1742(11) 0.6259(7) 0.048(4) Uani 1 1 d . . . . .
H6 H 0.135829 0.132351 0.657059 0.058 Uiso 1 1 calc R . . . .
C15 C 0.9116(19) 0.4326(12) 0.6945(6) 0.057(4) Uani 1 1 d . . . . .
H15 H 0.993812 0.388275 0.685938 0.068 Uiso 1 1 calc R . . . .


_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 S1 2.272(4) . ?
Ru1 O1 2.008(10) . ?
Ru1 O3 2.017(9) . ?
Ru1 O5 2.121(10) . ?
Ru1 O4 2.035(9) . ?
Ru1 O2 2.029(9) . ?
S1 C1 1.733(13) . ?
S2 C2 1.747(15) . ?
S2 C1 1.769(14) . ?
O1 C9 1.314(17) . ?
O3 C14 1.261(18) . ?
O5 H5 0.8400 . ?
O5 C18 1.431(19) . ?
O4 C16 1.253(18) . ?
O2 C11 1.240(18) . ?
N1 C7 1.423(18) . ?
N1 C1 1.263(17) . ?
C7 C2 1.38(2) . ?
C7 C6 1.38(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.412(19) . ?
C3 C4 1.37(2) . ?
C9 C8 1.48(2) . ?
C9 C10 1.40(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.36(2) . ?
C14 C13 1.54(2) . ?
C14 C15 1.41(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.51(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.47(2) . ?
C11 C10 1.41(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5A 0.9500 . ?
C5 C6 1.38(2) . ?
C16 C15 1.37(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 S1 95.0(3) . . ?
O1 Ru1 O3 86.9(4) . . ?
O1 Ru1 O5 88.6(4) . . ?
O1 Ru1 O4 177.1(4) . . ?
O1 Ru1 O2 94.0(4) . . ?
O3 Ru1 S1 95.0(3) . . ?
O3 Ru1 O5 88.1(4) . . ?
O3 Ru1 O4 92.4(4) . . ?
O3 Ru1 O2 174.8(4) . . ?
O5 Ru1 S1 175.4(3) . . ?
O4 Ru1 S1 87.9(3) . . ?
O4 Ru1 O5 88.5(4) . . ?
O2 Ru1 S1 90.1(3) . . ?
O2 Ru1 O5 86.8(4) . . ?
O2 Ru1 O4 86.5(4) . . ?
C1 S1 Ru1 112.8(5) . . ?
C2 S2 C1 88.5(6) . . ?
C9 O1 Ru1 123.6(8) . . ?
C14 O3 Ru1 122.9(10) . . ?
Ru1 O5 H5 72.5 . . ?
C18 O5 Ru1 121.5(9) . . ?
C18 O5 H5 109.5 . . ?
C16 O4 Ru1 123.7(10) . . ?
C11 O2 Ru1 122.3(9) . . ?
C1 N1 C7 112.6(12) . . ?
C2 C7 N1 113.1(13) . . ?
C6 C7 N1 126.7(13) . . ?
C6 C7 C2 120.2(14) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C4 C3 C2 117.8(14) . . ?
C7 C2 S2 110.5(11) . . ?
C7 C2 C3 121.0(14) . . ?
C3 C2 S2 128.4(12) . . ?
O1 C9 C8 114.4(13) . . ?
O1 C9 C10 124.4(13) . . ?
C10 C9 C8 121.2(14) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(13) . . ?
C5 C4 H4 120.0 . . ?
S1 C1 S2 124.1(8) . . ?
N1 C1 S1 120.6(11) . . ?
N1 C1 S2 115.3(10) . . ?
O3 C14 C13 114.5(14) . . ?
O3 C14 C15 125.4(13) . . ?
C15 C14 C13 120.0(14) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
O2 C11 C12 117.1(14) . . ?
O2 C11 C10 128.3(14) . . ?
C10 C11 C12 114.6(15) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C5 H5A 118.2 . . ?
C4 C5 C6 123.5(16) . . ?
C6 C5 H5A 118.2 . . ?
O4 C16 C17 114.9(14) . . ?
O4 C16 C15 124.8(14) . . ?
C15 C16 C17 120.4(14) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 C11 127.1(14) . . ?
C9 C10 H10 116.4 . . ?
C11 C10 H10 116.4 . . ?
C7 C6 H6 121.3 . . ?
C5 C6 C7 117.3(15) . . ?
C5 C6 H6 121.3 . . ?
C14 C15 H15 115.7 . . ?
C16 C15 C14 128.6(14) . . ?
C16 C15 H15 115.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C1 S2 3.7(10) . . . . ?
Ru1 S1 C1 N1 -179.5(10) . . . . ?
Ru1 O1 C9 C8 -177.3(11) . . . . ?
Ru1 O1 C9 C10 5(2) . . . . ?
Ru1 O3 C14 C13 173.8(10) . . . . ?
Ru1 O3 C14 C15 -2(2) . . . . ?
Ru1 O4 C16 C17 -172.7(10) . . . . ?
Ru1 O4 C16 C15 8(2) . . . . ?
Ru1 O2 C11 C12 -177.0(13) . . . . ?
Ru1 O2 C11 C10 7(2) . . . . ?
O1 C9 C10 C11 -1(3) . . . . ?
O3 C14 C15 C16 -11(3) . . . . ?
O4 C16 C15 C14 8(3) . . . . ?
O2 C11 C10 C9 -6(3) . . . . ?
N1 C7 C2 S2 1.2(15) . . . . ?
N1 C7 C2 C3 179.7(13) . . . . ?
N1 C7 C6 C5 -178.5(14) . . . . ?
C7 N1 C1 S1 -177.8(9) . . . . ?
C7 N1 C1 S2 -0.8(15) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C2 S2 C1 S1 178.1(9) . . . . ?
C2 S2 C1 N1 1.2(11) . . . . ?
C2 C7 C6 C5 2(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C4 C3 C2 S2 177.2(11) . . . . ?
C4 C3 C2 C7 -1(2) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C1 S2 C2 C7 -1.3(11) . . . . ?
C1 S2 C2 C3 -179.7(14) . . . . ?
C1 N1 C7 C2 -0.3(17) . . . . ?
C1 N1 C7 C6 -180.0(14) . . . . ?
C12 C11 C10 C9 177.8(18) . . . . ?
C17 C16 C15 C14 -172.0(17) . . . . ?
C8 C9 C10 C11 -178.8(17) . . . . ?
C13 C14 C15 C16 173.3(17) . . . . ?
C6 C7 C2 S2 -179.1(11) . . . . ?
C6 C7 C2 C3 -1(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.999 0.250 0.000 418.0 91.5 ?
2 -0.729 -0.250 0.500 418.0 90.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.744
_oxdiff_exptl_absorpt_empirical_full_min 0.610
####################################################################### 
# 
# 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 2082825'
loop_
_audit_author_name
_audit_author_address
'Suman Dhara'
;PhD student
India
;
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 N O4 Ru S2'
_chemical_formula_sum            'C17 H18 N O4 Ru S2'
_chemical_formula_weight         465.51
_chemical_melting_point          ?
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.7932(7)
_cell_length_b                   9.0294(2)
_cell_length_c                   20.3219(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.513(3)
_cell_angle_gamma                90
_cell_volume                     3724.81(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7927
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.8260
_cell_measurement_theta_min      2.4530
_shelx_estimated_absorpt_T_max   0.635
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.harmonics
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.46
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37241
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.006
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -90.56 125.44   1.00    4.00  81.02  -9.84  31.50    --   216
  2  φ   -137.73  46.27   1.00    4.00   6.61  -9.84 -31.50    --   184
  3  ω   -100.81  15.19   1.00    4.00    --   -9.84 -59.25 -51.92  116
  4  ω   -100.81  15.19   1.00    4.00    --   -9.84 -59.25-123.92  116
  5  ω   -100.81  15.19   1.00    4.00    --   -9.84 -59.25 164.08  116
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0241844000
_diffrn_orient_matrix_UB_12      -0.0310914000
_diffrn_orient_matrix_UB_13      0.0156752000
_diffrn_orient_matrix_UB_21      0.0012198000
_diffrn_orient_matrix_UB_22      0.0640932000
_diffrn_orient_matrix_UB_23      0.0204020000
_diffrn_orient_matrix_UB_31      -0.0251931000
_diffrn_orient_matrix_UB_32      0.0331399000
_diffrn_orient_matrix_UB_33      -0.0248172000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2789
_reflns_number_total             3298
_reflns_odcompleteness_completeness 91.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.66
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+15.2816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C10(H10), C4(H4), C5(H5), C6(H6), C3(H3)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.55432(2) 0.57512(4) 0.48732(2) 0.04078(15) Uani 1 1 d . . . . .
S1 S 0.55213(6) 0.34058(13) 0.52946(5) 0.0408(3) Uani 1 1 d . . . . .
S2 S 0.56325(9) 0.3665(2) 0.68420(7) 0.0733(5) Uani 1 1 d . . . . .
O1 O 0.56914(16) 0.6822(4) 0.57791(15) 0.0434(8) Uani 1 1 d . . . . .
O4 O 0.54653(16) 0.4678(4) 0.39711(15) 0.0439(8) Uani 1 1 d . . . . .
O2 O 0.57202(17) 0.7582(4) 0.43599(16) 0.0487(8) Uani 1 1 d . . . . .
O3 O 0.65457(16) 0.5589(4) 0.51048(16) 0.0491(8) Uani 1 1 d . . . . .
N1 N 0.6513(2) 0.2550(6) 0.6263(2) 0.0570(12) Uani 1 1 d . . . . .
C16 C 0.5956(3) 0.4031(6) 0.3809(2) 0.0482(12) Uani 1 1 d . . . . .
C9 C 0.5823(2) 0.8189(5) 0.5838(2) 0.0416(11) Uani 1 1 d . . . . .
C7 C 0.6758(3) 0.2387(6) 0.6950(2) 0.0526(13) Uani 1 1 d . . . . .
C17 C 0.5797(3) 0.3226(7) 0.3143(2) 0.0576(14) Uani 1 1 d . . . . .
H17A H 0.540524 0.260836 0.312111 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.617017 0.259936 0.310011 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.571110 0.394910 0.277427 0.086 Uiso 1 1 calc GR . . . .
C1 C 0.5949(3) 0.3221(5) 0.6145(2) 0.0441(11) Uani 1 1 d . . . . .
C2 C 0.6340(3) 0.2925(6) 0.7349(2) 0.0580(14) Uani 1 1 d . . . . .
C15 C 0.6608(3) 0.4009(6) 0.4181(2) 0.0511(13) Uani 1 1 d . . . . .
H15 H 0.690522 0.338748 0.401369 0.061 Uiso 1 1 calc R . . . .
C11 C 0.5800(2) 0.8856(6) 0.4635(2) 0.0471(12) Uani 1 1 d . . . . .
C10 C 0.5850(2) 0.9168(5) 0.5314(2) 0.0461(11) Uani 1 1 d . . . . .
H10 H 0.591100 1.018127 0.543752 0.055 Uiso 1 1 calc R . . . .
C8 C 0.5964(3) 0.8759(6) 0.6553(2) 0.0514(12) Uani 1 1 d . . . . .
H8A H 0.571159 0.818356 0.681866 0.077 Uiso 1 1 calc GR . . . .
H8B H 0.583699 0.980443 0.655356 0.077 Uiso 1 1 calc GR . . . .
H8C H 0.643581 0.866104 0.675160 0.077 Uiso 1 1 calc GR . . . .
C14 C 0.6869(3) 0.4794(6) 0.4766(3) 0.0526(13) Uani 1 1 d . . . . .
C4 C 0.7116(4) 0.2161(7) 0.8337(3) 0.0751(19) Uani 1 1 d . . . . .
H4 H 0.725981 0.214151 0.881359 0.090 Uiso 1 1 calc R . . . .
C12 C 0.5821(3) 1.0081(6) 0.4142(3) 0.0554(13) Uani 1 1 d . . . . .
H12A H 0.615708 0.985848 0.388451 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.592995 1.101542 0.438590 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.539002 1.016970 0.383254 0.083 Uiso 1 1 calc GR . . . .
C5 C 0.7518(3) 0.1552(8) 0.7941(3) 0.0730(18) Uani 1 1 d . . . . .
H5 H 0.791666 0.107331 0.815024 0.088 Uiso 1 1 calc R . . . .
C6 C 0.7341(3) 0.1641(9) 0.7251(3) 0.0765(19) Uani 1 1 d . . . . .
H6 H 0.760911 0.120290 0.698049 0.092 Uiso 1 1 calc R . . . .
C3 C 0.6505(4) 0.2802(7) 0.8052(3) 0.081(2) Uani 1 1 d . . . . .
H3 H 0.621548 0.313717 0.832403 0.098 Uiso 1 1 calc R . . . .
C13 C 0.7592(3) 0.4729(8) 0.5051(3) 0.0690(16) Uani 1 1 d . . . . .
H13A H 0.778223 0.572070 0.504293 0.104 Uiso 1 1 calc GR . . . .
H13B H 0.779861 0.405240 0.478119 0.104 Uiso 1 1 calc GR . . . .
H13C H 0.767160 0.437189 0.551717 0.104 Uiso 1 1 calc GR . . . .


_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 Ru1 2.7773(8) 5_666 ?
Ru1 S1 2.2885(13) . ?
Ru1 S1 2.2951(13) 5_666 ?
Ru1 O1 2.043(3) . ?
Ru1 O4 2.049(3) . ?
Ru1 O2 2.030(3) . ?
Ru1 O3 2.040(3) . ?
S1 C1 1.772(5) . ?
S2 C1 1.734(5) . ?
S2 C2 1.736(6) . ?
O1 C9 1.264(6) . ?
O4 C16 1.279(6) . ?
O2 C11 1.274(6) . ?
O3 C14 1.282(6) . ?
N1 C7 1.386(6) . ?
N1 C1 1.295(6) . ?
C16 C17 1.509(7) . ?
C16 C15 1.402(7) . ?
C9 C10 1.394(7) . ?
C9 C8 1.510(6) . ?
C7 C2 1.399(7) . ?
C7 C6 1.405(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 C3 1.399(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(7) . ?
C11 C10 1.389(7) . ?
C11 C12 1.500(7) . ?
C10 H10 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 C13 1.491(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(9) . ?
C4 C3 1.402(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.373(8) . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru1 Ru1 52.60(3) 5_666 5_666 ?
S1 Ru1 Ru1 52.81(3) . 5_666 ?
S1 Ru1 S1 105.41(4) . 5_666 ?
O1 Ru1 Ru1 91.95(9) . 5_666 ?
O1 Ru1 S1 96.44(9) . . ?
O1 Ru1 S1 85.94(10) . 5_666 ?
O1 Ru1 O4 175.94(13) . . ?
O4 Ru1 Ru1 91.44(9) . 5_666 ?
O4 Ru1 S1 97.89(10) . 5_666 ?
O4 Ru1 S1 83.85(9) . . ?
O2 Ru1 Ru1 137.59(10) . 5_666 ?
O2 Ru1 S1 165.06(10) . . ?
O2 Ru1 S1 85.99(10) . 5_666 ?
O2 Ru1 O1 93.94(13) . . ?
O2 Ru1 O4 85.04(13) . . ?
O2 Ru1 O3 83.51(14) . . ?
O3 Ru1 Ru1 138.90(10) . 5_666 ?
O3 Ru1 S1 87.11(10) . . ?
O3 Ru1 S1 164.20(10) . 5_666 ?
O3 Ru1 O1 83.04(13) . . ?
O3 Ru1 O4 92.93(13) . . ?
Ru1 S1 Ru1 74.59(4) . 5_666 ?
C1 S1 Ru1 113.94(16) . . ?
C1 S1 Ru1 116.15(17) . 5_666 ?
C1 S2 C2 88.5(3) . . ?
C9 O1 Ru1 122.3(3) . . ?
C16 O4 Ru1 122.2(3) . . ?
C11 O2 Ru1 122.0(3) . . ?
C14 O3 Ru1 123.0(3) . . ?
C1 N1 C7 111.0(4) . . ?
O4 C16 C17 114.7(5) . . ?
O4 C16 C15 126.9(5) . . ?
C15 C16 C17 118.4(5) . . ?
O1 C9 C10 126.2(4) . . ?
O1 C9 C8 114.7(4) . . ?
C10 C9 C8 119.1(4) . . ?
N1 C7 C2 114.0(5) . . ?
N1 C7 C6 125.7(5) . . ?
C2 C7 C6 120.0(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S2 C1 S1 125.1(3) . . ?
N1 C1 S1 118.0(4) . . ?
N1 C1 S2 116.4(4) . . ?
C7 C2 S2 110.1(4) . . ?
C7 C2 C3 121.2(6) . . ?
C3 C2 S2 128.7(5) . . ?
C16 C15 H15 116.3 . . ?
C14 C15 C16 127.3(5) . . ?
C14 C15 H15 116.3 . . ?
O2 C11 C10 126.4(5) . . ?
O2 C11 C12 113.1(4) . . ?
C10 C11 C12 120.5(5) . . ?
C9 C10 H10 115.7 . . ?
C11 C10 C9 128.5(5) . . ?
C11 C10 H10 115.7 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C14 C15 126.3(5) . . ?
O3 C14 C13 114.5(5) . . ?
C15 C14 C13 119.1(5) . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C3 121.9(5) . . ?
C3 C4 H4 119.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.2(6) . . ?
C5 C6 H6 120.4 . . ?
C2 C3 C4 117.0(6) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Ru1 S1 C1 S2 -1.6(4) 5_666 . . . ?
Ru1 S1 C1 S2 82.3(3) . . . . ?
Ru1 S1 C1 N1 170.2(4) 5_666 . . . ?
Ru1 S1 C1 N1 -105.9(4) . . . . ?
Ru1 O1 C9 C10 3.9(7) . . . . ?
Ru1 O1 C9 C8 -175.8(3) . . . . ?
Ru1 O4 C16 C17 176.7(3) . . . . ?
Ru1 O4 C16 C15 -3.6(7) . . . . ?
Ru1 O2 C11 C10 7.4(7) . . . . ?
Ru1 O2 C11 C12 -171.2(3) . . . . ?
Ru1 O3 C14 C15 4.1(7) . . . . ?
Ru1 O3 C14 C13 -175.2(4) . . . . ?
S2 C2 C3 C4 -179.5(5) . . . . ?
O1 C9 C10 C11 -6.3(8) . . . . ?
O4 C16 C15 C14 -6.7(9) . . . . ?
O2 C11 C10 C9 -0.4(9) . . . . ?
N1 C7 C2 S2 -0.8(6) . . . . ?
N1 C7 C2 C3 178.0(6) . . . . ?
N1 C7 C6 C5 -179.2(6) . . . . ?
C16 C15 C14 O3 6.4(9) . . . . ?
C16 C15 C14 C13 -174.3(5) . . . . ?
C7 N1 C1 S1 -175.0(4) . . . . ?
C7 N1 C1 S2 -2.5(6) . . . . ?
C7 C2 C3 C4 2.0(10) . . . . ?
C17 C16 C15 C14 173.0(5) . . . . ?
C1 S2 C2 C7 -0.5(4) . . . . ?
C1 S2 C2 C3 -179.1(6) . . . . ?
C1 N1 C7 C2 2.1(7) . . . . ?
C1 N1 C7 C6 176.4(6) . . . . ?
C2 S2 C1 S1 173.7(4) . . . . ?
C2 S2 C1 N1 1.8(5) . . . . ?
C2 C7 C6 C5 -5.1(10) . . . . ?
C8 C9 C10 C11 173.4(5) . . . . ?
C4 C5 C6 C7 1.7(10) . . . . ?
C12 C11 C10 C9 178.2(5) . . . . ?
C5 C4 C3 C2 -5.6(10) . . . . ?
C6 C7 C2 S2 -175.5(5) . . . . ?
C6 C7 C2 C3 3.3(9) . . . . ?
C3 C4 C5 C6 3.8(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2082826'
loop_
_audit_author_name
_audit_author_address
'Suman Dhara'
;PhD student
India
;
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT369_3                   
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C6       - C7       .       1.74 Ang.  
RESPONSE: Twisting of the adjacent aromatic ring as a consequence of 4-membered 
chelate formation led to the disorder.
;
# end Validation Reply Form
_audit_creation_date             2021-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H34 Cl N O P2 Ru S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H38 Cl5 N O P2 Ru S2'
_chemical_formula_weight         1025.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30O1Cl1Ru1P2S2
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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6447(4)
_cell_length_b                   16.6071(5)
_cell_length_c                   11.6908(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.332(3)
_cell_angle_gamma                90
_cell_volume                     2236.96(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16233
_cell_measurement_temperature    152(3)
_cell_measurement_theta_max      32.3790
_cell_measurement_theta_min      2.2360
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.54
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22467
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.760
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      152(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -10.56 149.94   0.50    6.00  81.02  -9.84  31.50    --   321
  2  ω    -81.21  26.29   0.50    6.00    --    9.90 -30.17  -6.99  215
  3  ω   -100.87  13.63   0.50    6.00    --   -9.90 -56.72  89.28  229
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0074509000
_diffrn_orient_matrix_UB_12      -0.0268492000
_diffrn_orient_matrix_UB_13      -0.0455378000
_diffrn_orient_matrix_UB_21      0.0376891000
_diffrn_orient_matrix_UB_22      -0.0240089000
_diffrn_orient_matrix_UB_23      0.0391854000
_diffrn_orient_matrix_UB_31      -0.0480645000
_diffrn_orient_matrix_UB_32      -0.0229934000
_diffrn_orient_matrix_UB_33      0.0122821000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                7638
_reflns_number_total             7771
_reflns_odcompleteness_completeness 86.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.66
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 
;
 Flack x determined using 3424 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7771
_refine_ls_number_restraints     846
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1035P)²+10.1723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B)
5.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C22(H22), C43(H43), C40(H40), C42(H42), C23(H23), C24(H24),
 C25(H25), C38(H38), C14(H14), C16(H16), C10(H10), C18(H18), C19(H19), C41(H41),
  C44(H44), C20(H20), C34(H34), C3(H3), C36(H36), C6(H6), C35(H35), C28(H28),
 C32(H32), C37(H37), C4(H4), C30(H30), C29(H29), C17(H17), C12(H12), C11(H11),
 C5(H5), C13(H13), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.70524(6) 0.54500(5) 0.78754(6) 0.0228(2) Uani 1 1 d . U . . .
P1 P 0.5885(2) 0.46435(17) 0.8930(2) 0.0227(6) Uani 1 1 d . U . . .
Cl1 Cl 0.7096(3) 0.64903(17) 0.9310(3) 0.0356(6) Uani 1 1 d . U . . .
S1 S 0.6357(3) 0.46400(19) 0.6181(2) 0.0342(6) Uani 1 1 d . U . . .
P2 P 0.8217(2) 0.62438(17) 0.6785(2) 0.0253(6) Uani 1 1 d . U . . .
S2 S 0.4144(3) 0.5623(3) 0.5008(3) 0.0548(10) Uani 1 1 d . U . . .
Cl2 Cl 1.2264(4) 0.3453(3) 1.0655(4) 0.0685(11) Uani 1 1 d . U . . .
Cl3 Cl 1.2211(5) 0.4875(4) 1.2035(6) 0.0972(18) Uani 1 1 d . U . . .
Cl4 Cl 0.9891(5) 0.6157(4) 0.1672(5) 0.0848(14) Uani 1 1 d . U . . .
Cl5 Cl 0.9838(11) 0.7745(6) 0.2606(9) 0.157(4) Uani 1 1 d . U . . .
O1 O 0.9200(7) 0.4583(5) 0.8951(8) 0.0375(19) Uani 1 1 d . U . . .
C21 C 0.6001(9) 0.3543(6) 0.8776(9) 0.0257(19) Uani 1 1 d . U . . .
C26 C 0.5225(11) 0.3048(7) 0.9212(10) 0.033(2) Uani 1 1 d . U . . .
H26 H 0.465001 0.327693 0.961215 0.040 Uiso 1 1 calc R . . . .
C39 C 0.9276(10) 0.6941(7) 0.7572(10) 0.031(2) Uani 1 1 d . U . . .
C22 C 0.6893(10) 0.3195(7) 0.8271(10) 0.030(2) Uani 1 1 d . U . . .
H22 H 0.746196 0.352437 0.799693 0.035 Uiso 1 1 calc R . . . .
C43 C 1.0402(14) 0.8150(10) 0.7673(16) 0.056(4) Uani 1 1 d . U . . .
H43 H 1.058380 0.864806 0.734152 0.068 Uiso 1 1 calc R . . . .
C40 C 0.9806(9) 0.6733(7) 0.8680(10) 0.029(2) Uani 1 1 d . U . . .
H40 H 0.959995 0.624684 0.902779 0.035 Uiso 1 1 calc R . . . .
C9 C 0.4329(9) 0.4843(7) 0.8520(10) 0.028(2) Uani 1 1 d . U . . .
C42 C 1.0955(12) 0.7943(9) 0.8771(13) 0.050(3) Uani 1 1 d . U . . .
H42 H 1.154168 0.827964 0.916765 0.060 Uiso 1 1 calc R . . . .
C23 C 0.6947(11) 0.2368(8) 0.8172(10) 0.035(2) Uani 1 1 d . U . . .
H23 H 0.755240 0.213288 0.782036 0.042 Uiso 1 1 calc R . . . .
C24 C 0.6144(12) 0.1878(7) 0.8570(10) 0.037(2) Uani 1 1 d . U . . .
H24 H 0.619670 0.131054 0.849405 0.045 Uiso 1 1 calc R . . . .
C25 C 0.5266(12) 0.2208(7) 0.9076(11) 0.039(3) Uani 1 1 d . U . . .
H25 H 0.469187 0.187405 0.933166 0.047 Uiso 1 1 calc R . . . .
C38 C 0.7006(14) 0.6627(10) 0.4622(12) 0.052(3) Uani 1 1 d . U . . .
H38 H 0.733125 0.614564 0.436883 0.063 Uiso 1 1 calc R . . . .
C14 C 0.3652(11) 0.4363(9) 0.7728(12) 0.042(3) Uani 1 1 d . U . . .
H14 H 0.395540 0.388415 0.744343 0.051 Uiso 1 1 calc R . . . .
C16 C 0.7216(11) 0.4905(7) 1.1094(10) 0.033(2) Uani 1 1 d . U . . .
H16 H 0.784325 0.499242 1.067235 0.040 Uiso 1 1 calc R . . . .
C10 C 0.3884(10) 0.5559(8) 0.8895(11) 0.037(2) Uani 1 1 d . U . . .
H10 H 0.435927 0.589639 0.942309 0.044 Uiso 1 1 calc R . . . .
C18 C 0.6525(15) 0.4831(9) 1.2927(11) 0.050(3) Uani 1 1 d . U . . .
H18 H 0.667294 0.485142 1.374720 0.060 Uiso 1 1 calc R . . . .
C19 C 0.5404(15) 0.4703(10) 1.2364(11) 0.051(3) Uani 1 1 d . U . . .
H19 H 0.477805 0.464590 1.279546 0.061 Uiso 1 1 calc R . . . .
C41 C 1.0639(10) 0.7242(8) 0.9273(11) 0.038(2) Uani 1 1 d . U . . .
H41 H 1.099250 0.710478 1.003129 0.046 Uiso 1 1 calc R . . . .
C44 C 0.9594(13) 0.7646(9) 0.7059(12) 0.044(3) Uani 1 1 d . U . . .
H44 H 0.925873 0.777989 0.629248 0.053 Uiso 1 1 calc R . . . .
N1 N 0.5481(9) 0.5990(7) 0.6952(9) 0.040(2) Uani 1 1 d . U . . .
C15 C 0.6117(10) 0.4759(7) 1.0502(9) 0.029(2) Uani 1 1 d . U . . .
C20 C 0.5205(11) 0.4658(8) 1.1146(10) 0.036(2) Uani 1 1 d . U . . .
H20 H 0.444260 0.455914 1.075924 0.044 Uiso 1 1 calc R . . . .
C34 C 0.6840(15) 0.7588(9) 0.6125(14) 0.054(3) Uani 1 1 d . U . . .
H34 H 0.703938 0.776367 0.690176 0.064 Uiso 1 1 calc R . . . .
C2 C 0.3844(12) 0.6482(10) 0.5738(13) 0.051(3) Uani 1 1 d . U . . .
C3 C 0.2968(13) 0.7049(10) 0.5434(18) 0.062(3) Uani 1 1 d . U . . .
H3 H 0.243093 0.701243 0.474152 0.074 Uiso 1 1 calc R . . . .
C36 C 0.5716(15) 0.7717(12) 0.4195(17) 0.071(4) Uani 1 1 d . U . . .
H36 H 0.515236 0.799519 0.367088 0.085 Uiso 1 1 calc R . . . .
C6 C 0.4681(12) 0.7340(10) 0.7709(14) 0.054(3) Uani 1 1 d . U . . .
H6 H 0.522799 0.745037 0.837611 0.065 Uiso 1 1 calc R . . . .
C33 C 0.7343(10) 0.6895(8) 0.5743(11) 0.036(2) Uani 1 1 d . U . . .
C35 C 0.6043(14) 0.8020(11) 0.5357(18) 0.067(4) Uani 1 1 d . U . . .
H35 H 0.571870 0.850691 0.559330 0.081 Uiso 1 1 calc R . . . .
C28 C 0.9792(14) 0.6076(10) 0.5188(14) 0.052(4) Uani 1 1 d . U . . .
H28 H 0.977207 0.664739 0.515321 0.062 Uiso 1 1 calc R . . . .
C7 C 0.4662(10) 0.6551(9) 0.6727(12) 0.042(2) Uani 1 1 d . U . . .
C32 C 0.9156(11) 0.4837(8) 0.5919(11) 0.036(2) Uani 1 1 d . U . . .
H32 H 0.869521 0.454975 0.638916 0.044 Uiso 1 1 calc R . . . .
C37 C 0.6202(15) 0.7053(12) 0.3864(16) 0.070(4) Uani 1 1 d . U . . .
H37 H 0.599579 0.686454 0.309431 0.085 Uiso 1 1 calc R . . . .
C4 C 0.2945(16) 0.7648(11) 0.6199(18) 0.069(4) Uani 1 1 d . U . . .
H4 H 0.235897 0.804366 0.600740 0.083 Uiso 1 1 calc R . . . .
C8 C 0.8354(9) 0.4919(7) 0.8519(9) 0.026(2) Uani 1 1 d . U . . .
C30 C 1.0527(13) 0.4818(10) 0.4578(13) 0.050(3) Uani 1 1 d . U . . .
H30 H 1.101828 0.452462 0.414709 0.060 Uiso 1 1 calc R . . . .
C45 C 1.1656(17) 0.4403(13) 1.0719(19) 0.075(5) Uani 1 1 d . U . . .
H45A H 1.080211 0.435631 1.065650 0.090 Uiso 1 1 calc R . . . .
H45B H 1.183823 0.473395 1.006383 0.090 Uiso 1 1 calc R . . . .
C29 C 1.0487(15) 0.5643(11) 0.4525(14) 0.062(4) Uani 1 1 d . U . . .
H29 H 1.093418 0.592261 0.403398 0.075 Uiso 1 1 calc R . . . .
C27 C 0.9130(10) 0.5665(7) 0.5899(9) 0.029(2) Uani 1 1 d . U . . .
C1 C 0.5323(10) 0.5431(11) 0.6056(10) 0.044(2) Uani 1 1 d . U . . .
C17 C 0.7414(14) 0.4927(8) 1.2291(11) 0.044(3) Uani 1 1 d . U . . .
H17 H 0.818071 0.500923 1.267663 0.053 Uiso 1 1 calc R . . . .
C12 C 0.2059(11) 0.5288(9) 0.7733(13) 0.052(3) Uani 1 1 d . U . . .
H12 H 0.127577 0.543474 0.747633 0.063 Uiso 1 1 calc R . . . .
C11 C 0.2768(12) 0.5777(9) 0.8505(14) 0.050(3) Uani 1 1 d . U . . .
H11 H 0.247012 0.626633 0.876200 0.060 Uiso 1 1 calc R . . . .
C5 C 0.3694(14) 0.7766(11) 0.7267(18) 0.064(4) Uani 1 1 d . U . . .
H5 H 0.348677 0.819425 0.773652 0.077 Uiso 1 1 calc R . . . .
C13 C 0.2505(12) 0.4602(11) 0.7355(15) 0.061(4) Uani 1 1 d . U . . .
H13 H 0.202494 0.427161 0.682092 0.074 Uiso 1 1 calc R . . . .
C46 C 0.894(2) 0.7012(16) 0.183(2) 0.099(7) Uani 1 1 d . U . . .
H46A H 0.859663 0.722153 0.106911 0.118 Uiso 1 1 calc R . . . .
H46B H 0.830923 0.685254 0.226872 0.118 Uiso 1 1 calc R . . . .
C31 C 0.9846(12) 0.4425(10) 0.5261(12) 0.045(3) Uani 1 1 d . U . . .
H31 H 0.985210 0.385285 0.527958 0.054 Uiso 1 1 calc R . . . .


_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 P1 2.377(3) . ?
Ru1 Cl1 2.403(3) . ?
Ru1 S1 2.434(3) . ?
Ru1 P2 2.387(3) . ?
Ru1 N1 2.178(11) . ?
Ru1 C8 1.819(11) . ?
P1 C21 1.843(11) . ?
P1 C9 1.836(11) . ?
P1 C15 1.828(11) . ?
S1 C1 1.773(16) . ?
P2 C39 1.839(11) . ?
P2 C33 1.824(12) . ?
P2 C27 1.856(11) . ?
S2 C2 1.725(18) . ?
S2 C1 1.732(12) . ?
Cl2 C45 1.74(2) . ?
Cl3 C45 1.76(2) . ?
Cl4 C46 1.83(3) . ?
Cl5 C46 1.76(3) . ?
O1 C8 1.180(14) . ?
C21 C26 1.374(17) . ?
C21 C22 1.393(16) . ?
C26 H26 0.9500 . ?
C26 C25 1.405(18) . ?
C39 C40 1.395(17) . ?
C39 C44 1.390(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(17) . ?
C43 H43 0.9500 . ?
C43 C42 1.39(2) . ?
C43 C44 1.38(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(17) . ?
C9 C14 1.379(17) . ?
C9 C10 1.393(17) . ?
C42 H42 0.9500 . ?
C42 C41 1.38(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(19) . ?
C25 H25 0.9500 . ?
C38 H38 0.9500 . ?
C38 C33 1.39(2) . ?
C38 C37 1.39(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.401(18) . ?
C16 H16 0.9500 . ?
C16 C15 1.385(16) . ?
C16 C17 1.385(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.39(2) . ?
C18 C17 1.37(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.411(17) . ?
C41 H41 0.9500 . ?
C44 H44 0.9500 . ?
N1 C7 1.332(17) . ?
N1 C1 1.39(2) . ?
C15 C20 1.398(16) . ?
C20 H20 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.39(2) . ?
C34 C35 1.39(2) . ?
C2 C3 1.40(2) . ?
C2 C7 1.39(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.34(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.45(3) . ?
C36 C37 1.32(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.74(2) . ?
C6 C5 1.38(2) . ?
C35 H35 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.40(2) . ?
C28 C27 1.392(18) . ?
C32 H32 0.9500 . ?
C32 C27 1.376(19) . ?
C32 C31 1.37(2) . ?
C37 H37 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.43(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.37(3) . ?
C30 C31 1.37(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C29 H29 0.9500 . ?
C17 H17 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.39(2) . ?
C12 C13 1.35(2) . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 89.95(10) . . ?
P1 Ru1 S1 87.88(9) . . ?
P1 Ru1 P2 178.92(10) . . ?
Cl1 Ru1 S1 159.42(11) . . ?
P2 Ru1 Cl1 91.10(10) . . ?
P2 Ru1 S1 91.05(10) . . ?
N1 Ru1 P1 89.2(3) . . ?
N1 Ru1 Cl1 88.9(3) . . ?
N1 Ru1 S1 70.6(3) . . ?
N1 Ru1 P2 90.6(3) . . ?
C8 Ru1 P1 91.0(3) . . ?
C8 Ru1 Cl1 97.3(4) . . ?
C8 Ru1 S1 103.2(4) . . ?
C8 Ru1 P2 89.1(3) . . ?
C8 Ru1 N1 173.7(5) . . ?
C21 P1 Ru1 116.9(4) . . ?
C9 P1 Ru1 112.3(4) . . ?
C9 P1 C21 103.7(5) . . ?
C15 P1 Ru1 116.8(4) . . ?
C15 P1 C21 101.6(5) . . ?
C15 P1 C9 103.9(5) . . ?
C1 S1 Ru1 78.4(4) . . ?
C39 P2 Ru1 118.2(4) . . ?
C39 P2 C27 102.0(5) . . ?
C33 P2 Ru1 112.3(4) . . ?
C33 P2 C39 103.3(6) . . ?
C33 P2 C27 104.1(6) . . ?
C27 P2 Ru1 115.3(4) . . ?
C2 S2 C1 89.9(8) . . ?
C26 C21 P1 119.7(9) . . ?
C26 C21 C22 118.7(10) . . ?
C22 C21 P1 121.5(9) . . ?
C21 C26 H26 119.4 . . ?
C21 C26 C25 121.1(11) . . ?
C25 C26 H26 119.4 . . ?
C40 C39 P2 118.9(9) . . ?
C44 C39 P2 121.0(9) . . ?
C44 C39 C40 120.0(11) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(11) . . ?
C23 C22 H22 120.2 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C44 C43 C42 121.3(15) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(12) . . ?
C41 C40 H40 120.2 . . ?
C14 C9 P1 121.2(9) . . ?
C14 C9 C10 120.1(11) . . ?
C10 C9 P1 118.0(9) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 C43 119.0(12) . . ?
C41 C42 H42 120.5 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(12) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(11) . . ?
C25 C24 H24 120.0 . . ?
C26 C25 H25 120.4 . . ?
C24 C25 C26 119.1(12) . . ?
C24 C25 H25 120.4 . . ?
C33 C38 H38 119.6 . . ?
C33 C38 C37 120.9(17) . . ?
C37 C38 H38 119.6 . . ?
C9 C14 H14 120.9 . . ?
C9 C14 C13 118.1(13) . . ?
C13 C14 H14 120.9 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(12) . . ?
C17 C16 H16 119.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(12) . . ?
C11 C10 H10 120.0 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(12) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(13) . . ?
C20 C19 H19 120.3 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.7(12) . . ?
C42 C41 H41 119.6 . . ?
C39 C44 H44 120.3 . . ?
C43 C44 C39 119.3(14) . . ?
C43 C44 H44 120.3 . . ?
C7 N1 Ru1 155.8(11) . . ?
C7 N1 C1 107.8(12) . . ?
C1 N1 Ru1 96.2(8) . . ?
C16 C15 P1 120.8(9) . . ?
C16 C15 C20 118.1(10) . . ?
C20 C15 P1 121.0(9) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 C19 120.7(12) . . ?
C15 C20 H20 119.7 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.4(16) . . ?
C3 C2 S2 128.7(14) . . ?
C7 C2 S2 108.4(11) . . ?
C7 C2 C3 123.0(17) . . ?
C2 C3 H3 122.8 . . ?
C4 C3 C2 114.5(17) . . ?
C4 C3 H3 122.8 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 119.9(15) . . ?
C7 C6 H6 129.0 . . ?
C5 C6 H6 129.0 . . ?
C5 C6 C7 102.0(15) . . ?
C38 C33 P2 119.7(11) . . ?
C38 C33 C34 119.6(13) . . ?
C34 C33 P2 119.7(11) . . ?
C34 C35 C36 119.1(17) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(14) . . ?
N1 C7 C2 119.4(15) . . ?
N1 C7 C6 117.1(11) . . ?
C2 C7 C6 123.4(12) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C27 120.1(13) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 C38 121.1(18) . . ?
C36 C37 H37 119.5 . . ?
C3 C4 H4 116.0 . . ?
C3 C4 C5 128.0(17) . . ?
C5 C4 H4 116.0 . . ?
O1 C8 Ru1 178.9(10) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C31 C30 C29 119.0(14) . . ?
Cl2 C45 Cl3 110.0(11) . . ?
Cl2 C45 H45A 109.7 . . ?
Cl2 C45 H45B 109.7 . . ?
Cl3 C45 H45A 109.7 . . ?
Cl3 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(15) . . ?
C30 C29 H29 119.8 . . ?
C28 C27 P2 119.5(10) . . ?
C32 C27 P2 121.4(9) . . ?
C32 C27 C28 119.1(12) . . ?
S2 C1 S1 130.8(10) . . ?
N1 C1 S1 114.7(8) . . ?
N1 C1 S2 114.5(11) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(13) . . ?
C18 C17 H17 119.4 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C13 C12 C11 118.9(12) . . ?
C10 C11 C12 120.7(13) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C6 C5 C4 128.7(19) . . ?
C6 C5 H5 115.7 . . ?
C4 C5 H5 115.7 . . ?
C14 C13 H13 119.0 . . ?
C12 C13 C14 122.0(14) . . ?
C12 C13 H13 119.0 . . ?
Cl4 C46 H46A 110.6 . . ?
Cl4 C46 H46B 110.6 . . ?
Cl5 C46 Cl4 105.6(14) . . ?
Cl5 C46 H46A 110.6 . . ?
Cl5 C46 H46B 110.6 . . ?
H46A C46 H46B 108.8 . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.6(14) . . ?
C30 C31 H31 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C21 C26 -169.8(8) . . . . ?
Ru1 P1 C21 C22 13.2(10) . . . . ?
Ru1 P1 C9 C14 96.9(11) . . . . ?
Ru1 P1 C9 C10 -73.7(9) . . . . ?
Ru1 P1 C15 C16 -35.3(11) . . . . ?
Ru1 P1 C15 C20 148.3(9) . . . . ?
Ru1 S1 C1 S2 178.3(10) . . . . ?
Ru1 S1 C1 N1 -2.1(8) . . . . ?
Ru1 P2 C39 C40 32.4(11) . . . . ?
Ru1 P2 C39 C44 -150.8(10) . . . . ?
Ru1 P2 C33 C38 -92.5(11) . . . . ?
Ru1 P2 C33 C34 75.6(11) . . . . ?
Ru1 P2 C27 C28 176.7(10) . . . . ?
Ru1 P2 C27 C32 -2.5(11) . . . . ?
Ru1 N1 C7 C2 172.6(15) . . . . ?
Ru1 N1 C7 C6 -7(3) . . . . ?
Ru1 N1 C1 S1 2.3(9) . . . . ?
Ru1 N1 C1 S2 -178.0(7) . . . . ?
P1 C21 C26 C25 177.9(9) . . . . ?
P1 C21 C22 C23 -179.9(9) . . . . ?
P1 C9 C14 C13 -172.9(13) . . . . ?
P1 C9 C10 C11 172.5(11) . . . . ?
P1 C15 C20 C19 176.3(11) . . . . ?
P2 C39 C40 C41 177.9(9) . . . . ?
P2 C39 C44 C43 -179.3(12) . . . . ?
S2 C2 C3 C4 178.7(13) . . . . ?
S2 C2 C7 N1 -0.4(15) . . . . ?
S2 C2 C7 C6 179.6(8) . . . . ?
C21 P1 C9 C14 -30.2(12) . . . . ?
C21 P1 C9 C10 159.2(9) . . . . ?
C21 P1 C15 C16 93.1(10) . . . . ?
C21 P1 C15 C20 -83.4(11) . . . . ?
C21 C26 C25 C24 4.5(19) . . . . ?
C21 C22 C23 C24 -0.6(18) . . . . ?
C26 C21 C22 C23 3.0(16) . . . . ?
C39 P2 C33 C38 139.1(11) . . . . ?
C39 P2 C33 C34 -52.8(12) . . . . ?
C39 P2 C27 C28 -53.9(12) . . . . ?
C39 P2 C27 C32 126.9(10) . . . . ?
C39 C40 C41 C42 -0.9(18) . . . . ?
C22 C21 C26 C25 -5.0(17) . . . . ?
C22 C23 C24 C25 0.1(19) . . . . ?
C43 C42 C41 C40 2(2) . . . . ?
C40 C39 C44 C43 -3(2) . . . . ?
C9 P1 C21 C26 -45.7(10) . . . . ?
C9 P1 C21 C22 137.3(9) . . . . ?
C9 P1 C15 C16 -159.5(10) . . . . ?
C9 P1 C15 C20 24.1(12) . . . . ?
C9 C14 C13 C12 1(3) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C42 C43 C44 C39 4(2) . . . . ?
C23 C24 C25 C26 -2.0(19) . . . . ?
C14 C9 C10 C11 1.8(19) . . . . ?
C16 C15 C20 C19 0(2) . . . . ?
C10 C9 C14 C13 -2(2) . . . . ?
C18 C19 C20 C15 -1(2) . . . . ?
C19 C18 C17 C16 1(2) . . . . ?
C44 C39 C40 C41 1.1(18) . . . . ?
C44 C43 C42 C41 -4(2) . . . . ?
C15 P1 C21 C26 61.9(10) . . . . ?
C15 P1 C21 C22 -115.1(9) . . . . ?
C15 P1 C9 C14 -136.0(11) . . . . ?
C15 P1 C9 C10 53.4(10) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C2 S2 C1 S1 -179.2(10) . . . . ?
C2 S2 C1 N1 1.2(10) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C3 C2 C7 N1 -179.2(13) . . . . ?
C3 C2 C7 C6 1(2) . . . . ?
C3 C4 C5 C6 7(3) . . . . ?
C33 P2 C39 C40 157.0(10) . . . . ?
C33 P2 C39 C44 -26.2(12) . . . . ?
C33 P2 C27 C28 53.3(12) . . . . ?
C33 P2 C27 C32 -125.9(10) . . . . ?
C33 C38 C37 C36 -1(3) . . . . ?
C33 C34 C35 C36 3(2) . . . . ?
C35 C34 C33 P2 -170.9(12) . . . . ?
C35 C34 C33 C38 -3(2) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C7 N1 C1 S1 178.7(9) . . . . ?
C7 N1 C1 S2 -1.6(13) . . . . ?
C7 C2 C3 C4 -3(2) . . . . ?
C7 C6 C5 C4 -7(2) . . . . ?
C37 C38 C33 P2 170.1(12) . . . . ?
C37 C38 C33 C34 2(2) . . . . ?
C37 C36 C35 C34 -2(3) . . . . ?
C29 C28 C27 P2 179.6(13) . . . . ?
C29 C28 C27 C32 -1(2) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C27 P2 C39 C40 -95.2(10) . . . . ?
C27 P2 C39 C44 81.6(12) . . . . ?
C27 P2 C33 C38 32.8(12) . . . . ?
C27 P2 C33 C34 -159.0(11) . . . . ?
C27 C28 C29 C30 -1(3) . . . . ?
C27 C32 C31 C30 0(2) . . . . ?
C1 S2 C2 C3 178.2(14) . . . . ?
C1 S2 C2 C7 -0.5(10) . . . . ?
C1 N1 C7 C2 1.3(15) . . . . ?
C1 N1 C7 C6 -178.7(9) . . . . ?
C17 C16 C15 P1 -174.6(10) . . . . ?
C17 C16 C15 C20 2.0(19) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
C5 C6 C7 N1 -176.0(12) . . . . ?
C5 C6 C7 C2 4.0(16) . . . . ?
C13 C12 C11 C10 -1(2) . . . . ?
C31 C32 C27 P2 -179.5(10) . . . . ?
C31 C32 C27 C28 1(2) . . . . ?
C31 C30 C29 C28 2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.231
_oxdiff_exptl_absorpt_empirical_full_min 0.805
