# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1948967'
loop_
_audit_author_name
_audit_author_address
'Prasanta Ghosh'
;RKM Residential College
India
;
_audit_update_record             
;
2020-01-03 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Cl2 N2 P Ru S2'
_chemical_formula_sum            'C42 H33 Cl2 N2 P Ru S2'
_chemical_formula_weight         832.76

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9814(5)
_cell_length_b                   13.5654(6)
_cell_length_c                   15.3462(7)
_cell_angle_alpha                102.105(2)
_cell_angle_beta                 95.801(2)
_cell_angle_gamma                101.584(2)
_cell_volume                     1967.95(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      28.36

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31467
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9801
_reflns_number_gt                8642
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.9629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0099(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9801
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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 0.71769(2) 0.29098(2) 0.67525(2) 0.02144(7) Uani 1 1 d . . . . .
Cl1 Cl 0.94167(7) 0.40872(6) 0.70600(5) 0.03501(16) Uani 1 1 d . . . . .
Cl2 Cl 0.79415(8) 0.19741(6) 0.54401(5) 0.03855(17) Uani 1 1 d . . . . .
S1 S 0.59628(7) 0.38344(5) 0.59270(4) 0.02634(14) Uani 1 1 d . . . . .
N1 N 0.7656(2) 0.18806(17) 0.74030(16) 0.0271(5) Uani 1 1 d . . . . .
H1 H 0.834749 0.202770 0.782706 0.033 Uiso 1 1 calc R U . . .
C1 C 0.6827(3) 0.0954(2) 0.71320(18) 0.0273(5) Uani 1 1 d . . . . .
S2 S 0.83577(10) 0.02149(7) 0.83410(6) 0.0443(2) Uani 1 1 d . . . . .
N2 N 0.5454(2) 0.18205(17) 0.63883(15) 0.0241(4) Uani 1 1 d . . . . .
C2 C 0.7010(3) 0.0054(2) 0.7440(2) 0.0359(6) Uani 1 1 d . . . . .
C3 C 0.6116(4) -0.0870(2) 0.7048(3) 0.0479(8) Uani 1 1 d . . . . .
H3 H 0.622591 -0.145807 0.724300 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5020(4) -0.0957(2) 0.6348(2) 0.0453(8) Uani 1 1 d . . . . .
H4 H 0.447706 -0.160846 0.606071 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4747(3) -0.0110(2) 0.6090(2) 0.0343(6) Uani 1 1 d . . . . .
H5 H 0.400684 -0.017946 0.564448 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5603(3) 0.0884(2) 0.65057(18) 0.0270(5) Uani 1 1 d . . . . .
C7 C 0.4214(3) 0.2021(2) 0.60052(18) 0.0261(5) Uani 1 1 d . . . . .
C8 C 0.2896(3) 0.1418(2) 0.5991(2) 0.0371(7) Uani 1 1 d . . . . .
H8 H 0.279898 0.080674 0.618565 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1735(3) 0.1732(3) 0.5686(3) 0.0477(8) Uani 1 1 d . . . . .
H9 H 0.086427 0.131728 0.566742 0.057 Uiso 1 1 calc R U . . .
C10 C 0.1839(3) 0.2642(3) 0.5410(3) 0.0493(9) Uani 1 1 d . . . . .
H10 H 0.104672 0.283743 0.520327 0.059 Uiso 1 1 calc R U . . .
C11 C 0.3139(3) 0.3266(3) 0.5443(2) 0.0396(7) Uani 1 1 d . . . . .
H11 H 0.321760 0.389183 0.527323 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4321(3) 0.2957(2) 0.57291(19) 0.0288(5) Uani 1 1 d . . . . .
C13 C 0.6453(3) 0.3870(2) 0.48372(19) 0.0299(6) Uani 1 1 d . . . . .
C14 C 0.5512(3) 0.3703(2) 0.4063(2) 0.0367(6) Uani 1 1 d . . . . .
H14 H 0.456728 0.349943 0.407028 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6013(4) 0.3848(3) 0.3272(2) 0.0496(9) Uani 1 1 d . . . . .
H15 H 0.539503 0.372154 0.274386 0.060 Uiso 1 1 calc R U . . .
C16 C 0.7399(4) 0.4172(3) 0.3261(2) 0.0543(9) Uani 1 1 d . . . . .
H16 H 0.771883 0.428444 0.273317 0.065 Uiso 1 1 calc R U . . .
C17 C 0.8316(4) 0.4331(3) 0.4035(3) 0.0568(10) Uani 1 1 d . . . . .
H17 H 0.925904 0.454314 0.402498 0.068 Uiso 1 1 calc R U . . .
C18 C 0.7861(3) 0.4181(3) 0.4823(2) 0.0472(8) Uani 1 1 d . . . . .
H18 H 0.849085 0.428737 0.534254 0.057 Uiso 1 1 calc R U . . .
C19 C 0.9575(4) -0.0413(3) 0.7825(3) 0.0443(8) Uani 1 1 d . . . . .
C20 C 0.9714(5) -0.0517(4) 0.6923(3) 0.0683(12) Uani 1 1 d . . . . .
H20 H 0.915289 -0.024939 0.655630 0.082 Uiso 1 1 calc R U . . .
C21 C 1.0669(6) -0.1010(5) 0.6572(4) 0.0949(19) Uani 1 1 d . . . . .
H21 H 1.074919 -0.107182 0.596497 0.114 Uiso 1 1 calc R U . . .
C22 C 1.1510(6) -0.1413(5) 0.7082(6) 0.108(2) Uani 1 1 d . . . . .
H22 H 1.214437 -0.175787 0.682751 0.130 Uiso 1 1 calc R U . . .
C23 C 1.1402(5) -0.1300(5) 0.7990(6) 0.102(2) Uani 1 1 d . . . . .
H23 H 1.197981 -0.156301 0.834919 0.122 Uiso 1 1 calc R U . . .
C24 C 1.0424(4) -0.0791(4) 0.8374(4) 0.0705(13) Uani 1 1 d . . . . .
H24 H 1.035359 -0.071233 0.898297 0.085 Uiso 1 1 calc R U . . .
P1 P 0.66276(7) 0.38227(5) 0.80735(4) 0.02245(13) Uani 1 1 d . . . . .
C25 C 0.6826(3) 0.5228(2) 0.82736(19) 0.0299(6) Uani 1 1 d . . . . .
C26 C 0.7487(3) 0.5792(2) 0.7726(2) 0.0348(6) Uani 1 1 d . . . . .
H26 H 0.779482 0.545122 0.721995 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7698(4) 0.6865(3) 0.7923(3) 0.0461(8) Uani 1 1 d . . . . .
H27 H 0.815092 0.723638 0.755126 0.055 Uiso 1 1 calc R U . . .
C28 C 0.7245(4) 0.7376(3) 0.8660(3) 0.0541(9) Uani 1 1 d . . . . .
H28 H 0.738790 0.809404 0.878840 0.065 Uiso 1 1 calc R U . . .
C29 C 0.6572(4) 0.6827(3) 0.9216(3) 0.0572(10) Uani 1 1 d . . . . .
H29 H 0.625855 0.717382 0.971584 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6367(4) 0.5757(3) 0.9024(2) 0.0454(8) Uani 1 1 d . . . . .
H30 H 0.591840 0.538862 0.939926 0.054 Uiso 1 1 calc R U . . .
C31 C 0.4831(3) 0.3309(2) 0.81739(18) 0.0287(5) Uani 1 1 d . . . . .
C32 C 0.3790(3) 0.3806(3) 0.7997(3) 0.0462(8) Uani 1 1 d . . . . .
H32 H 0.400658 0.446142 0.788076 0.055 Uiso 1 1 calc R U . . .
C33 C 0.2417(4) 0.3326(4) 0.7992(3) 0.0657(12) Uani 1 1 d . . . . .
H33 H 0.172122 0.366379 0.787147 0.079 Uiso 1 1 calc R U . . .
C34 C 0.2076(4) 0.2357(4) 0.8163(3) 0.0648(12) Uani 1 1 d . . . . .
H34 H 0.115882 0.204966 0.817276 0.078 Uiso 1 1 calc R U . . .
C35 C 0.3095(4) 0.1853(3) 0.8318(3) 0.0531(9) Uani 1 1 d . . . . .
H35 H 0.286554 0.119235 0.842073 0.064 Uiso 1 1 calc R U . . .
C36 C 0.4469(3) 0.2314(2) 0.8324(2) 0.0374(7) Uani 1 1 d . . . . .
H36 H 0.515358 0.196003 0.842805 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7581(3) 0.3700(2) 0.91206(18) 0.0302(6) Uani 1 1 d . . . . .
C38 C 0.8970(3) 0.3676(3) 0.9176(2) 0.0397(7) Uani 1 1 d . . . . .
H38 H 0.941983 0.370056 0.867596 0.048 Uiso 1 1 calc R U . . .
C39 C 0.9694(4) 0.3616(3) 0.9990(3) 0.0553(10) Uani 1 1 d . . . . .
H39 H 1.062332 0.359593 1.002573 0.066 Uiso 1 1 calc R U . . .
C40 C 0.9047(5) 0.3586(4) 1.0728(3) 0.0705(13) Uani 1 1 d . . . . .
H40 H 0.953553 0.354995 1.126504 0.085 Uiso 1 1 calc R U . . .
C41 C 0.7680(5) 0.3610(4) 1.0678(3) 0.0761(14) Uani 1 1 d . . . . .
H41 H 0.724069 0.358523 1.118185 0.091 Uiso 1 1 calc R U . . .
C42 C 0.6938(4) 0.3670(3) 0.9879(2) 0.0534(9) Uani 1 1 d . . . . .
H42 H 0.600940 0.369138 0.985360 0.064 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 N2 1.973(2) . ?
Ru1 N1 1.982(2) . ?
Ru1 P1 2.3212(7) . ?
Ru1 S1 2.3692(7) . ?
Ru1 Cl1 2.4100(7) . ?
Ru1 Cl2 2.4244(7) . ?
S1 C12 1.777(3) . ?
S1 C13 1.797(3) . ?
N1 C1 1.315(3) . ?
N1 H1 0.8600 . ?
C1 C2 1.436(4) . ?
C1 C6 1.450(4) . ?
S2 C2 1.774(3) . ?
S2 C19 1.776(4) . ?
N2 C6 1.355(3) . ?
N2 C7 1.416(3) . ?
C2 C3 1.363(5) . ?
C3 C4 1.423(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.422(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.398(4) . ?
C7 C12 1.409(4) . ?
C8 C9 1.383(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9300 . ?
C13 C14 1.387(4) . ?
C13 C18 1.388(4) . ?
C14 C15 1.394(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.378(5) . ?
C19 C20 1.386(6) . ?
C20 C21 1.363(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.359(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.413(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
P1 C31 1.823(3) . ?
P1 C25 1.832(3) . ?
P1 C37 1.840(3) . ?
C25 C26 1.381(4) . ?
C25 C30 1.393(4) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.382(4) . ?
C31 C36 1.398(4) . ?
C32 C33 1.393(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.387(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.387(4) . ?
C37 C42 1.389(4) . ?
C38 C39 1.405(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.363(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.366(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(5) . ?
C41 H41 0.9300 . ?
C42 H42 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
N2 Ru1 N1 79.85(9) . . ?
N2 Ru1 P1 98.29(7) . . ?
N1 Ru1 P1 89.36(7) . . ?
N2 Ru1 S1 84.13(6) . . ?
N1 Ru1 S1 163.56(7) . . ?
P1 Ru1 S1 89.35(2) . . ?
N2 Ru1 Cl1 172.31(7) . . ?
N1 Ru1 Cl1 97.96(7) . . ?
P1 Ru1 Cl1 89.02(3) . . ?
S1 Ru1 Cl1 98.40(3) . . ?
N2 Ru1 Cl2 85.24(7) . . ?
N1 Ru1 Cl2 88.11(7) . . ?
P1 Ru1 Cl2 175.23(3) . . ?
S1 Ru1 Cl2 94.22(3) . . ?
Cl1 Ru1 Cl2 87.33(3) . . ?
C12 S1 C13 106.28(13) . . ?
C12 S1 Ru1 97.08(9) . . ?
C13 S1 Ru1 114.80(9) . . ?
C1 N1 Ru1 114.43(18) . . ?
C1 N1 H1 122.8 . . ?
Ru1 N1 H1 122.8 . . ?
N1 C1 C2 125.5(3) . . ?
N1 C1 C6 115.2(2) . . ?
C2 C1 C6 119.3(3) . . ?
C2 S2 C19 103.84(16) . . ?
C6 N2 C7 124.8(2) . . ?
C6 N2 Ru1 113.65(17) . . ?
C7 N2 Ru1 121.49(17) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 S2 123.3(2) . . ?
C1 C2 S2 118.0(2) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N2 C6 C5 128.5(3) . . ?
N2 C6 C1 112.7(2) . . ?
C5 C6 C1 118.8(2) . . ?
C8 C7 C12 118.5(2) . . ?
C8 C7 N2 124.0(3) . . ?
C12 C7 N2 117.0(2) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 S1 120.0(2) . . ?
C7 C12 S1 118.8(2) . . ?
C14 C13 C18 120.5(3) . . ?
C14 C13 S1 123.7(2) . . ?
C18 C13 S1 115.6(2) . . ?
C13 C14 C15 118.6(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C24 C19 C20 120.0(4) . . ?
C24 C19 S2 116.7(3) . . ?
C20 C19 S2 123.3(3) . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 121.9(6) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 118.7(6) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C24 120.7(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 118.5(5) . . ?
C19 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C31 P1 C25 105.39(13) . . ?
C31 P1 C37 102.97(13) . . ?
C25 P1 C37 101.78(13) . . ?
C31 P1 Ru1 109.80(9) . . ?
C25 P1 Ru1 119.92(10) . . ?
C37 P1 Ru1 115.25(10) . . ?
C26 C25 C30 118.6(3) . . ?
C26 C25 P1 121.7(2) . . ?
C30 C25 P1 119.6(2) . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C32 C31 C36 118.6(3) . . ?
C32 C31 P1 122.5(2) . . ?
C36 C31 P1 118.4(2) . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 120.3(3) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 C42 119.0(3) . . ?
C38 C37 P1 120.5(2) . . ?
C42 C37 P1 120.5(2) . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.9(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.6(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.2(4) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.081

# start Validation Reply Form
_vrf_PLAT910_227SQ_TW            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: 12 reflections at low diffraction angles were excluded from the 
refinement since they were shaded by the beam stopper. They were removed 
to avoid systematic errors.
;
# end Validation Reply Form



####################################################################### 
# 
# 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 1948968'
loop_
_audit_author_name
_audit_author_address
'Prasanta Ghosh' 'RKM Residential College'
_audit_update_record             
;
2020-01-03 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H31 Cl2 N2 O P Ru S, H2 O'
_chemical_formula_sum            'C37 H33 Cl2 N2 O2 P Ru S'
_chemical_formula_weight         772.65

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'

_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                   10.7982(6)
_cell_length_b                   11.8469(7)
_cell_length_c                   14.5710(8)
_cell_angle_alpha                83.920(3)
_cell_angle_beta                 83.224(3)
_cell_angle_gamma                68.376(3)
_cell_volume                     1716.77(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4184
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      28.43

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.756
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12621
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.270
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             7682
_reflns_number_gt                5546
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+4.8895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7682
_refine_ls_number_parameters     422
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1419
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2537(5) 0.8125(4) 0.5774(3) 0.0261(10) Uani 1 1 d . . . . .
Cl1 Cl 0.50071(14) 0.96907(11) 0.71939(10) 0.0398(3) Uani 1 1 d D . . . .
N1 N 0.3542(4) 0.8449(4) 0.5901(3) 0.0285(9) Uani 1 1 d . . . . .
H1 H 0.394926 0.876134 0.546424 0.034 Uiso 1 1 calc R U . . .
O1 O 0.2282(4) 0.9181(4) 0.4335(3) 0.0453(10) Uani 1 1 d . . . . .
P1 P 0.61188(12) 0.66645(11) 0.68513(8) 0.0246(3) Uani 1 1 d . . . . .
Ru1 Ru 0.40274(4) 0.81390(3) 0.72169(3) 0.02413(12) Uani 1 1 d . . . . .
S1 S 0.42587(13) 0.73987(12) 0.87819(9) 0.0335(3) Uani 1 1 d . . . . .
C2 C 0.1823(5) 0.8473(5) 0.4956(4) 0.0346(12) Uani 1 1 d . . . . .
Cl2 Cl 0.18589(13) 0.96999(12) 0.76084(10) 0.0408(3) Uani 1 1 d D . . . .
N2 N 0.3001(4) 0.7056(4) 0.7213(3) 0.0266(8) Uani 1 1 d . . . . .
C3 C 0.0769(6) 0.8119(5) 0.4911(4) 0.0445(14) Uani 1 1 d . . . . .
H3 H 0.030079 0.833185 0.438390 0.053 Uiso 1 1 calc R U . . .
C4 C 0.0383(6) 0.7428(5) 0.5664(5) 0.0467(15) Uani 1 1 d . . . . .
H4 H -0.035790 0.722082 0.562251 0.056 Uiso 1 1 calc R U . . .
C5 C 0.1040(5) 0.7052(5) 0.6447(4) 0.0384(12) Uani 1 1 d . . . . .
H5 H 0.075223 0.659988 0.692698 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2168(5) 0.7361(4) 0.6513(3) 0.0288(10) Uani 1 1 d . . . . .
C7 C 0.3012(5) 0.6193(4) 0.7940(4) 0.0301(11) Uani 1 1 d . . . . .
C12 C 0.3475(5) 0.6316(5) 0.8774(4) 0.0343(12) Uani 1 1 d . . . . .
C11 C 0.3497(6) 0.5506(6) 0.9533(4) 0.0493(16) Uani 1 1 d . . . . .
H11 H 0.373737 0.563585 1.009408 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3165(6) 0.4516(6) 0.9460(5) 0.0580(19) Uani 1 1 d . . . . .
H10 H 0.318176 0.396982 0.997073 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2803(6) 0.4323(6) 0.8623(5) 0.0558(18) Uani 1 1 d . . . . .
H9 H 0.261689 0.362742 0.856795 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2718(5) 0.5156(5) 0.7872(4) 0.0372(12) Uani 1 1 d . . . . .
H8 H 0.246264 0.502359 0.731752 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3265(6) 0.8367(5) 0.9678(4) 0.0434(14) Uani 1 1 d . U . . .
C14 C 0.3915(9) 0.8906(6) 1.0126(5) 0.0610(18) Uani 1 1 d . U . . .
H14 H 0.480742 0.879638 0.995453 0.073 Uiso 1 1 calc R U . . .
C15 C 0.3197(11) 0.9637(7) 1.0861(5) 0.074(2) Uani 1 1 d . U . . .
H15 H 0.361484 1.001292 1.118358 0.089 Uiso 1 1 calc R U . . .
C16 C 0.1910(11) 0.9785(7) 1.1087(5) 0.079(3) Uani 1 1 d . U . . .
H16 H 0.144008 1.029061 1.155626 0.094 Uiso 1 1 calc R U . . .
C17 C 0.1270(9) 0.9232(8) 1.0664(6) 0.083(3) Uani 1 1 d . U . . .
H17 H 0.039042 0.931825 1.086192 0.099 Uiso 1 1 calc R U . . .
C18 C 0.1946(7) 0.8526(7) 0.9923(5) 0.066(2) Uani 1 1 d . U . . .
H18 H 0.150871 0.816884 0.960012 0.079 Uiso 1 1 calc R U . . .
C19 C 0.1612(7) 0.9613(7) 0.3499(4) 0.0601(19) Uani 1 1 d . . . . .
H19A H 0.164704 0.893218 0.318006 0.090 Uiso 1 1 calc R U . . .
H19B H 0.204657 1.008563 0.310711 0.090 Uiso 1 1 calc R U . . .
H19C H 0.069624 1.011087 0.365228 0.090 Uiso 1 1 calc R U . . .
C20 C 0.6913(5) 0.6832(4) 0.5683(3) 0.0267(10) Uani 1 1 d . . . . .
C21 C 0.6686(5) 0.7988(5) 0.5255(4) 0.0363(12) Uani 1 1 d . . . . .
H21 H 0.611601 0.866986 0.555326 0.044 Uiso 1 1 calc R U . . .
C22 C 0.7307(6) 0.8126(6) 0.4386(4) 0.0459(14) Uani 1 1 d . . . . .
H22 H 0.714747 0.890337 0.410555 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8149(6) 0.7139(6) 0.3935(4) 0.0467(14) Uani 1 1 d . . . . .
H23 H 0.854860 0.724339 0.334678 0.056 Uiso 1 1 calc R U . . .
C24 C 0.8400(6) 0.5998(6) 0.4353(4) 0.0463(14) Uani 1 1 d . . . . .
H24 H 0.898762 0.532596 0.405204 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7788(6) 0.5829(5) 0.5222(4) 0.0373(12) Uani 1 1 d . . . . .
H25 H 0.796155 0.504737 0.549667 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7476(5) 0.6411(5) 0.7591(3) 0.0306(11) Uani 1 1 d . . . . .
C27 C 0.7415(5) 0.7269(5) 0.8198(4) 0.0357(12) Uani 1 1 d . . . . .
H27 H 0.670489 0.801160 0.820076 0.043 Uiso 1 1 calc R U . . .
C28 C 0.8411(6) 0.7024(6) 0.8800(4) 0.0442(14) Uani 1 1 d . . . . .
H28 H 0.836239 0.760196 0.920111 0.053 Uiso 1 1 calc R U . . .
C29 C 0.9455(6) 0.5937(6) 0.8801(4) 0.0472(15) Uani 1 1 d . . . . .
H29 H 1.010638 0.577084 0.921186 0.057 Uiso 1 1 calc R U . . .
C30 C 0.9551(6) 0.5076(6) 0.8190(4) 0.0492(15) Uani 1 1 d . . . . .
H30 H 1.027012 0.433934 0.818855 0.059 Uiso 1 1 calc R U . . .
C31 C 0.8574(5) 0.5319(5) 0.7584(4) 0.0419(13) Uani 1 1 d . . . . .
H31 H 0.864959 0.474887 0.716820 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5987(5) 0.5156(4) 0.6913(3) 0.0275(10) Uani 1 1 d . . . . .
C33 C 0.5466(6) 0.4830(5) 0.6194(4) 0.0401(13) Uani 1 1 d . . . . .
H33 H 0.524336 0.535648 0.566893 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5278(7) 0.3723(6) 0.6258(5) 0.0504(15) Uani 1 1 d . . . . .
H34 H 0.494433 0.350621 0.577142 0.060 Uiso 1 1 calc R U . . .
C35 C 0.5582(6) 0.2953(5) 0.7036(4) 0.0469(15) Uani 1 1 d . . . . .
H35 H 0.545730 0.221260 0.707738 0.056 Uiso 1 1 calc R U . . .
C36 C 0.6070(6) 0.3272(5) 0.7753(4) 0.0458(14) Uani 1 1 d . . . . .
H36 H 0.627132 0.274738 0.828117 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6266(5) 0.4371(5) 0.7697(4) 0.0354(12) Uani 1 1 d . . . . .
H37 H 0.658862 0.458164 0.819187 0.043 Uiso 1 1 calc R U . . .
O40 O 0.2550(12) 1.1650(7) 0.8669(7) 0.156(4) Uani 1 1 d D U . . .
H40A H 0.310(8) 1.150(7) 0.815(4) 0.234 Uiso 1 1 d D U . . .
H40B H 0.192(7) 1.136(12) 0.859(10) 0.234 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.314(6) . ?
C1 C2 1.437(6) . ?
C1 C6 1.447(7) . ?
Cl1 Ru1 2.4314(14) . ?
N1 Ru1 2.009(4) . ?
N1 H1 0.8600 . ?
O1 C2 1.345(7) . ?
O1 C19 1.440(6) . ?
P1 C32 1.837(5) . ?
P1 C26 1.838(5) . ?
P1 C20 1.839(5) . ?
P1 Ru1 2.3326(13) . ?
Ru1 N2 1.981(4) . ?
Ru1 S1 2.3624(13) . ?
Ru1 Cl2 2.4382(13) . ?
S1 C12 1.780(6) . ?
S1 C13 1.803(6) . ?
C2 C3 1.361(8) . ?
N2 C6 1.371(6) . ?
N2 C7 1.390(6) . ?
C3 C4 1.414(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(7) . ?
C5 H5 0.9300 . ?
C7 C8 1.394(7) . ?
C7 C12 1.406(7) . ?
C12 C11 1.383(8) . ?
C11 C10 1.364(10) . ?
C11 H11 0.9300 . ?
C10 C9 1.390(10) . ?
C10 H10 0.9300 . ?
C9 C8 1.381(8) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C13 C14 1.363(9) . ?
C13 C18 1.374(10) . ?
C14 C15 1.415(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.341(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.343(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.390(7) . ?
C20 C25 1.395(7) . ?
C21 C22 1.384(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.395(7) . ?
C26 C31 1.396(7) . ?
C27 C28 1.396(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.363(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.382(7) . ?
C32 C33 1.395(7) . ?
C33 C34 1.392(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.367(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
O40 H40A 0.899(10) . ?
O40 H40B 0.900(10) . ?

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 C1 C2 123.8(5) . . ?
N1 C1 C6 116.4(4) . . ?
C2 C1 C6 119.8(5) . . ?
C1 N1 Ru1 113.1(3) . . ?
C1 N1 H1 123.4 . . ?
Ru1 N1 H1 123.4 . . ?
C2 O1 C19 117.5(5) . . ?
C32 P1 C26 102.6(2) . . ?
C32 P1 C20 104.4(2) . . ?
C26 P1 C20 102.6(2) . . ?
C32 P1 Ru1 110.12(16) . . ?
C26 P1 Ru1 119.00(17) . . ?
C20 P1 Ru1 116.39(15) . . ?
N2 Ru1 N1 79.42(16) . . ?
N2 Ru1 P1 95.85(11) . . ?
N1 Ru1 P1 93.73(12) . . ?
N2 Ru1 S1 84.26(12) . . ?
N1 Ru1 S1 163.67(12) . . ?
P1 Ru1 S1 87.82(4) . . ?
N2 Ru1 Cl1 172.39(11) . . ?
N1 Ru1 Cl1 97.54(12) . . ?
P1 Ru1 Cl1 91.29(5) . . ?
S1 Ru1 Cl1 98.67(5) . . ?
N2 Ru1 Cl2 85.02(12) . . ?
N1 Ru1 Cl2 86.73(12) . . ?
P1 Ru1 Cl2 179.07(5) . . ?
S1 Ru1 Cl2 91.97(5) . . ?
Cl1 Ru1 Cl2 87.85(5) . . ?
C12 S1 C13 103.3(3) . . ?
C12 S1 Ru1 96.89(17) . . ?
C13 S1 Ru1 118.94(18) . . ?
O1 C2 C3 128.2(5) . . ?
O1 C2 C1 112.8(5) . . ?
C3 C2 C1 118.9(5) . . ?
C6 N2 C7 124.6(4) . . ?
C6 N2 Ru1 113.6(3) . . ?
C7 N2 Ru1 121.1(3) . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 123.5(5) . . ?
C5 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 128.9(5) . . ?
N2 C6 C1 112.1(4) . . ?
C5 C6 C1 119.0(4) . . ?
N2 C7 C8 124.4(5) . . ?
N2 C7 C12 117.6(5) . . ?
C8 C7 C12 117.7(5) . . ?
C11 C12 C7 121.1(6) . . ?
C11 C12 S1 119.9(5) . . ?
C7 C12 S1 118.4(4) . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 C10 120.4(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C14 C13 C18 121.4(6) . . ?
C14 C13 S1 115.8(5) . . ?
C18 C13 S1 122.7(5) . . ?
C13 C14 C15 118.2(8) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C16 C15 C14 119.5(8) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 122.8(8) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 119.0(9) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 119.1(8) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.4(5) . . ?
C21 C20 P1 119.6(4) . . ?
C25 C20 P1 121.9(4) . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 120.1(5) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C27 C26 C31 118.3(5) . . ?
C27 C26 P1 121.5(4) . . ?
C31 C26 P1 120.1(4) . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 120.7(5) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C37 C32 C33 118.3(5) . . ?
C37 C32 P1 121.6(4) . . ?
C33 C32 P1 119.8(4) . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.1(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.5(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 120.6(5) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
H40A O40 H40B 104.2(16) . . ?

_refine_diff_density_max         1.408
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.109

# start Validation Reply Form
_vrf_PLAT910_363_TW              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: 12 reflections at low diffraction angles were excluded from the 
refinement since they were shaded by the beam stopper. They were removed 
to avoid systematic errors.
;
# end Validation Reply Form

####################################################################### 
# 
# 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 1948969'
loop_
_audit_author_name
_audit_author_address
'Prasanta Ghosh'
;RKM Residential College
India
;
_audit_update_record             
;
2020-01-03 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H33 Cl2 N2 O0.70 P Ru S1.30'
_chemical_formula_weight         821.52

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9122(5)
_cell_length_b                   13.5323(7)
_cell_length_c                   15.4334(7)
_cell_angle_alpha                102.528(2)
_cell_angle_beta                 94.871(2)
_cell_angle_gamma                101.684(2)
_cell_volume                     1960.94(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      25.71

_exptl_crystal_description       niddle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             837
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.680
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20135
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.755
_diffrn_reflns_theta_max         25.753
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7414
_reflns_number_gt                6233
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+23.3368P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0024(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7414
_refine_ls_number_parameters     468
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2033
_refine_ls_wR_factor_gt          0.1964
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2309(7) 0.8145(5) 0.2663(5) 0.0386(16) Uani 0.701(10) 1 d D . P A 1
H1 H 0.161775 0.800234 0.224518 0.046 Uiso 0.701(10) 1 calc R U P A 1
C1 C 0.311(3) 0.9078(9) 0.295(3) 0.040(2) Uani 0.701(10) 1 d D U P A 1
C2 C 0.283(2) 1.0012(11) 0.2759(19) 0.060(7) Uani 0.701(10) 1 d D U P A 1
C3 C 0.3666(18) 1.0942(9) 0.3153(11) 0.061(5) Uani 0.701(10) 1 d D U P A 1
H3 H 0.346956 1.154557 0.303113 0.073 Uiso 0.701(10) 1 calc R U P A 1
C4 C 0.484(2) 1.0992(11) 0.3754(19) 0.062(8) Uani 0.701(10) 1 d D U P A 1
H4 H 0.536888 1.164469 0.406096 0.075 Uiso 0.701(10) 1 calc R U P A 1
C5 C 0.526(3) 1.0133(8) 0.391(3) 0.042(4) Uani 0.701(10) 1 d D U P A 1
H5 H 0.607933 1.020288 0.428886 0.050 Uiso 0.701(10) 1 calc R U P A 1
C6 C 0.4417(19) 0.9136(6) 0.3491(17) 0.032(4) Uani 0.701(10) 1 d D U P A 1
N2 N 0.4527(6) 0.8193(5) 0.3603(4) 0.0280(13) Uani 0.701(10) 1 d D . P A 1
N1' N 0.2309(7) 0.8145(5) 0.2663(5) 0.0386(16) Uani 0.299(10) 1 d D . P A 2
H1' H 0.160930 0.800556 0.225163 0.046 Uiso 0.299(10) 1 calc R U P A 2
C1' C 0.313(6) 0.9073(18) 0.294(6) 0.040(2) Uani 0.299(10) 1 d D . P A 2
C2' C 0.303(7) 0.997(2) 0.261(5) 0.060(7) Uani 0.299(10) 1 d D . P A 2
C3' C 0.401(4) 1.0853(17) 0.288(3) 0.061(5) Uani 0.299(10) 1 d D . P A 2
H3' H 0.401252 1.139796 0.260294 0.073 Uiso 0.299(10) 1 calc R U P A 2
C4' C 0.506(7) 1.094(2) 0.359(5) 0.062(8) Uani 0.299(10) 1 d D . P A 2
H4' H 0.568059 1.158029 0.381469 0.075 Uiso 0.299(10) 1 calc R U P A 2
C5' C 0.520(8) 1.0138(14) 0.398(7) 0.042(4) Uani 0.299(10) 1 d D . P A 2
H5' H 0.586523 1.024113 0.447139 0.050 Uiso 0.299(10) 1 calc R U P A 2
C6' C 0.430(5) 0.9146(9) 0.361(4) 0.032(4) Uani 0.299(10) 1 d D . P A 2
N2' N 0.4527(6) 0.8193(5) 0.3603(4) 0.0280(13) Uani 0.299(10) 1 d D . P A 2
C7 C 0.5786(8) 0.7993(6) 0.3964(5) 0.0287(16) Uani 1 1 d . . . . .
C8 C 0.7101(8) 0.8589(7) 0.3976(6) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.719843 0.920255 0.378473 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8281(9) 0.8282(8) 0.4271(7) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.915576 0.870539 0.429633 0.060 Uiso 1 1 calc R U . . .
C10 C 0.8166(9) 0.7367(8) 0.4523(7) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.896109 0.716244 0.470897 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6885(8) 0.6751(7) 0.4503(6) 0.040(2) Uani 1 1 d . . . . .
H11 H 0.681184 0.612792 0.467771 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5688(8) 0.7046(6) 0.4225(5) 0.0318(17) Uani 1 1 d . . . . .
C13 C 0.3568(8) 0.6120(6) 0.5134(6) 0.0327(17) Uani 1 1 d . . . . .
C14 C 0.4500(9) 0.6264(6) 0.5890(6) 0.0382(19) Uani 1 1 d . . . . .
H14 H 0.545026 0.645743 0.586903 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4020(10) 0.6120(7) 0.6678(6) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.465090 0.622988 0.718987 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2624(11) 0.5818(8) 0.6714(7) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.230941 0.571200 0.724493 0.065 Uiso 1 1 calc R U . . .
C17 C 0.1697(11) 0.5675(9) 0.5964(7) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.074858 0.547630 0.598762 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2159(10) 0.5822(8) 0.5172(6) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.152275 0.572139 0.466416 0.058 Uiso 1 1 calc R U . . .
O1 O 0.1628(14) 0.9818(11) 0.2186(11) 0.076(3) Uani 0.701(10) 1 d D U P A 1
C19 C 0.0659(17) 1.0402(14) 0.2338(9) 0.050(3) Uani 0.701(10) 1 d DG U P A 1
C20 C 0.0295(19) 1.0809(14) 0.3170(8) 0.078(5) Uani 0.701(10) 1 d G U P A 1
H20 H 0.076581 1.072886 0.368795 0.093 Uiso 0.701(10) 1 calc R U P A 1
C21 C -0.0773(18) 1.1336(13) 0.3226(10) 0.104(8) Uani 0.701(10) 1 d G U P A 1
H21 H -0.101697 1.160874 0.378208 0.125 Uiso 0.701(10) 1 calc R U P A 1
C22 C -0.1477(15) 1.1457(14) 0.2451(12) 0.116(9) Uani 0.701(10) 1 d G U P A 1
H22 H -0.219206 1.180925 0.248879 0.140 Uiso 0.701(10) 1 calc R U P A 1
C23 C -0.1113(14) 1.1049(12) 0.1620(10) 0.074(5) Uani 0.701(10) 1 d G U P A 1
H23 H -0.158436 1.112988 0.110137 0.089 Uiso 0.701(10) 1 calc R U P A 1
C24 C -0.0045(15) 1.0522(12) 0.1563(8) 0.059(4) Uani 0.701(10) 1 d G U P A 1
H24 H 0.019842 1.024999 0.100722 0.070 Uiso 0.701(10) 1 calc R U P A 1
S2' S 0.1780(15) 0.9832(10) 0.1679(10) 0.076(3) Uani 0.299(10) 1 d D U P A 2
C19' C 0.054(4) 1.040(4) 0.218(3) 0.050(3) Uani 0.299(10) 1 d DG . P A 2
C20' C 0.045(4) 1.049(4) 0.308(3) 0.078(5) Uani 0.299(10) 1 d G . P A 2
H20' H 0.104857 1.022098 0.342185 0.093 Uiso 0.299(10) 1 calc R U P A 2
C21' C -0.053(5) 1.097(4) 0.349(2) 0.104(8) Uani 0.299(10) 1 d G . P A 2
H21' H -0.058598 1.102182 0.409328 0.125 Uiso 0.299(10) 1 calc R U P A 2
C22' C -0.142(4) 1.136(4) 0.298(3) 0.116(9) Uani 0.299(10) 1 d G . P A 2
H22' H -0.207791 1.168154 0.325174 0.140 Uiso 0.299(10) 1 calc R U P A 2
C23' C -0.134(4) 1.128(3) 0.208(3) 0.074(5) Uani 0.299(10) 1 d G . P A 2
H23' H -0.193531 1.154043 0.173877 0.089 Uiso 0.299(10) 1 calc R U P A 2
C24' C -0.036(4) 1.080(3) 0.167(2) 0.059(4) Uani 0.299(10) 1 d G . P A 2
H24' H -0.030077 1.073960 0.106732 0.070 Uiso 0.299(10) 1 calc R U P A 2
C25 C 0.5142(8) 0.6718(6) 0.1813(5) 0.0306(16) Uani 1 1 d . . . . .
C26 C 0.6236(9) 0.6236(8) 0.1995(6) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.604455 0.558957 0.213155 0.054 Uiso 1 1 calc R U . . .
C27 C 0.7580(10) 0.6725(9) 0.1970(8) 0.061(3) Uani 1 1 d . . . . .
H27 H 0.829383 0.639817 0.208270 0.073 Uiso 1 1 calc R U . . .
C28 C 0.7896(11) 0.7680(10) 0.1784(8) 0.071(3) Uani 1 1 d . . . . .
H28 H 0.881565 0.799804 0.176943 0.086 Uiso 1 1 calc R U . . .
C29 C 0.6849(11) 0.8170(8) 0.1617(7) 0.056(3) Uani 1 1 d . . . . .
H29 H 0.706009 0.881946 0.148844 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5492(9) 0.7701(7) 0.1640(6) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.479403 0.804596 0.153807 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2375(8) 0.6289(6) 0.0893(5) 0.0306(16) Uani 1 1 d . . . . .
C32 C 0.2996(11) 0.6260(9) 0.0122(6) 0.057(3) Uani 1 1 d . . . . .
H32 H 0.391799 0.620692 0.013443 0.068 Uiso 1 1 calc R U . . .
C33 C 0.2274(14) 0.6309(12) -0.0664(7) 0.082(4) Uani 1 1 d . . . . .
H33 H 0.271384 0.631088 -0.117301 0.099 Uiso 1 1 calc R U . . .
C34 C 0.0903(13) 0.6355(10) -0.0693(7) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.040998 0.636398 -0.123092 0.081 Uiso 1 1 calc R U . . .
C35 C 0.0249(11) 0.6389(8) 0.0051(7) 0.055(3) Uani 1 1 d . . . . .
H35 H -0.067413 0.644112 0.002582 0.066 Uiso 1 1 calc R U . . .
C36 C 0.0991(9) 0.6344(7) 0.0864(6) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.055150 0.635166 0.137399 0.050 Uiso 1 1 calc R U . . .
C37 C 0.3180(8) 0.4772(6) 0.1738(6) 0.0333(17) Uani 1 1 d . . . . .
C38 C 0.2471(9) 0.4221(6) 0.2282(6) 0.0381(19) Uani 1 1 d . . . . .
H38 H 0.212014 0.456738 0.276935 0.046 Uiso 1 1 calc R U . . .
C39 C 0.2284(10) 0.3132(7) 0.2091(7) 0.049(2) Uani 1 1 d . . . . .
H39 H 0.181408 0.275882 0.245750 0.059 Uiso 1 1 calc R U . . .
C40 C 0.2793(11) 0.2621(7) 0.1370(8) 0.059(3) Uani 1 1 d . . . . .
H40 H 0.266011 0.190114 0.124269 0.071 Uiso 1 1 calc R U . . .
C41 C 0.3505(12) 0.3177(7) 0.0829(8) 0.062(3) Uani 1 1 d . . . . .
H41 H 0.386095 0.282884 0.034362 0.075 Uiso 1 1 calc R U . . .
C42 C 0.3691(11) 0.4240(7) 0.1004(7) 0.052(2) Uani 1 1 d . . . . .
H42 H 0.415781 0.460634 0.063179 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.05383(19) 0.59234(16) 0.29626(14) 0.0386(5) Uani 1 1 d . . . . .
Cl2 Cl 0.2047(2) 0.80212(18) 0.45961(15) 0.0458(5) Uani 1 1 d . . . . .
P1 P 0.33410(19) 0.61881(15) 0.19314(13) 0.0265(4) Uani 1 1 d . . . . .
Ru1 Ru 0.28026(6) 0.70939(5) 0.32596(4) 0.0242(2) Uani 1 1 d . . . . .
S1 S 0.40421(19) 0.61635(14) 0.40447(13) 0.0298(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.309(11) . ?
N1 Ru1 1.971(7) . ?
N1 H1 0.8600 . ?
C1 C2 1.434(15) . ?
C1 C6 1.456(13) . ?
C2 C3 1.341(16) . ?
C2 O1 1.367(14) . ?
C3 C4 1.410(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(12) . ?
C5 H5 0.9300 . ?
C6 N2 1.348(10) . ?
N2 C7 1.422(9) . ?
N2 Ru1 1.973(6) . ?
N1' C1' 1.310(13) . ?
N1' Ru1 1.971(7) . ?
N1' H1' 0.8600 . ?
C1' C2' 1.433(17) . ?
C1' C6' 1.458(15) . ?
C2' C3' 1.342(18) . ?
C2' S2' 1.765(18) . ?
C3' C4' 1.411(18) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.37(2) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.421(13) . ?
C5' H5' 0.9300 . ?
C6' N2' 1.351(13) . ?
N2' C7 1.422(9) . ?
N2' Ru1 1.973(6) . ?
C7 C8 1.384(11) . ?
C7 C12 1.413(11) . ?
C8 C9 1.391(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(10) . ?
C11 H11 0.9300 . ?
C12 S1 1.776(8) . ?
C13 C14 1.378(11) . ?
C13 C18 1.383(12) . ?
C13 S1 1.793(8) . ?
C14 C15 1.381(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O1 C19 1.366(13) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
S2' C19' 1.731(17) . ?
C19' C20' 1.3900 . ?
C19' C24' 1.3900 . ?
C20' C21' 1.3900 . ?
C20' H20' 0.9300 . ?
C21' C22' 1.3900 . ?
C21' H21' 0.9300 . ?
C22' C23' 1.3900 . ?
C22' H22' 0.9300 . ?
C23' C24' 1.3900 . ?
C23' H23' 0.9300 . ?
C24' H24' 0.9300 . ?
C25 C30 1.395(12) . ?
C25 C26 1.412(11) . ?
C25 P1 1.825(8) . ?
C26 C27 1.370(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(13) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.383(12) . ?
C31 C36 1.386(11) . ?
C31 P1 1.842(8) . ?
C32 C33 1.377(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.363(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.420(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.383(12) . ?
C37 C42 1.396(12) . ?
C37 P1 1.846(8) . ?
C38 C39 1.409(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.370(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.385(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(13) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
Cl1 Ru1 2.414(2) . ?
Cl2 Ru1 2.431(2) . ?
P1 Ru1 2.313(2) . ?
Ru1 S1 2.3662(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 Ru1 114.9(7) . . ?
C1 N1 H1 122.5 . . ?
Ru1 N1 H1 122.5 . . ?
N1 C1 C2 125.9(9) . . ?
N1 C1 C6 115.3(8) . . ?
C2 C1 C6 118.8(8) . . ?
C3 C2 O1 127.2(12) . . ?
C3 C2 C1 121.0(10) . . ?
O1 C2 C1 111.8(11) . . ?
C2 C3 C4 119.1(11) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 123.8(11) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
C4 C5 C6 118.3(11) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 129.5(8) . . ?
N2 C6 C1 111.5(8) . . ?
C5 C6 C1 118.3(9) . . ?
C6 N2 C7 123.1(8) . . ?
C6 N2 Ru1 115.6(7) . . ?
C7 N2 Ru1 121.3(5) . . ?
C1' N1' Ru1 114.8(11) . . ?
C1' N1' H1' 122.6 . . ?
Ru1 N1' H1' 122.6 . . ?
N1' C1' C2' 126.4(18) . . ?
N1' C1' C6' 114.6(12) . . ?
C2' C1' C6' 118.9(12) . . ?
C3' C2' C1' 121.0(13) . . ?
C3' C2' S2' 119(2) . . ?
C1' C2' S2' 119.0(17) . . ?
C2' C3' C4' 119.0(16) . . ?
C2' C3' H3' 120.5 . . ?
C4' C3' H3' 120.5 . . ?
C5' C4' C3' 123.6(14) . . ?
C5' C4' H4' 118.2 . . ?
C3' C4' H4' 118.2 . . ?
C4' C5' C6' 118.4(17) . . ?
C4' C5' H5' 120.8 . . ?
C6' C5' H5' 120.8 . . ?
N2' C6' C5' 129.2(19) . . ?
N2' C6' C1' 110.7(15) . . ?
C5' C6' C1' 118.0(11) . . ?
C6' N2' C7 125.2(10) . . ?
C6' N2' Ru1 112.4(15) . . ?
C7 N2' Ru1 121.3(5) . . ?
C8 C7 C12 117.6(7) . . ?
C8 C7 N2' 124.9(7) . . ?
C12 C7 N2' 116.9(6) . . ?
C8 C7 N2 124.9(7) . . ?
C12 C7 N2 116.9(6) . . ?
C7 C8 C9 120.9(8) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.1(8) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.6(8) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.2(7) . . ?
C11 C12 S1 120.4(6) . . ?
C7 C12 S1 118.8(5) . . ?
C14 C13 C18 119.5(8) . . ?
C14 C13 S1 124.6(7) . . ?
C18 C13 S1 115.6(6) . . ?
C13 C14 C15 119.8(9) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.7(9) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 119.5(9) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.5(9) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.0(9) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C19 O1 C2 121.9(18) . . ?
O1 C19 C20 125.8(10) . . ?
O1 C19 C24 114.0(10) . . ?
C20 C19 C24 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C19' S2' C2' 102(4) . . ?
C20' C19' C24' 120.0 . . ?
C20' C19' S2' 120(3) . . ?
C24' C19' S2' 120(3) . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C22' C21' C20' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' C19' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C19' C24' H24' 120.0 . . ?
C30 C25 C26 117.7(8) . . ?
C30 C25 P1 118.9(6) . . ?
C26 C25 P1 122.9(6) . . ?
C27 C26 C25 119.7(9) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 121.5(9) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.7(9) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.2(10) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 121.2(9) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C32 C31 C36 119.1(8) . . ?
C32 C31 P1 120.6(6) . . ?
C36 C31 P1 120.2(6) . . ?
C33 C32 C31 121.1(10) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.6(11) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 121.2(10) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.3(10) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 119.5(9) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C42 119.6(8) . . ?
C38 C37 P1 120.3(6) . . ?
C42 C37 P1 120.0(7) . . ?
C37 C38 C39 119.5(8) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 120.3(9) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.9(8) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.4(9) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 120.2(9) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C25 P1 C31 102.8(4) . . ?
C25 P1 C37 105.1(3) . . ?
C31 P1 C37 101.9(4) . . ?
C25 P1 Ru1 109.4(3) . . ?
C31 P1 Ru1 116.4(3) . . ?
C37 P1 Ru1 119.4(3) . . ?
N1' Ru1 N2' 79.1(3) . . ?
N1 Ru1 N2 79.1(3) . . ?
N1' Ru1 P1 90.6(2) . . ?
N1 Ru1 P1 90.6(2) . . ?
N2' Ru1 P1 98.31(18) . . ?
N2 Ru1 P1 98.31(18) . . ?
N1' Ru1 S1 163.2(2) . . ?
N1 Ru1 S1 163.2(2) . . ?
N2' Ru1 S1 84.36(18) . . ?
N2 Ru1 S1 84.36(18) . . ?
P1 Ru1 S1 89.19(7) . . ?
N1' Ru1 Cl1 97.4(2) . . ?
N1 Ru1 Cl1 97.4(2) . . ?
N2' Ru1 Cl1 171.92(18) . . ?
N2 Ru1 Cl1 171.92(18) . . ?
P1 Ru1 Cl1 88.96(7) . . ?
S1 Ru1 Cl1 99.34(7) . . ?
N1' Ru1 Cl2 87.2(2) . . ?
N1 Ru1 Cl2 87.2(2) . . ?
N2' Ru1 Cl2 85.26(19) . . ?
N2 Ru1 Cl2 85.26(19) . . ?
P1 Ru1 Cl2 175.39(8) . . ?
S1 Ru1 Cl2 94.07(8) . . ?
Cl1 Ru1 Cl2 87.30(8) . . ?
C12 S1 C13 106.2(4) . . ?
C12 S1 Ru1 97.2(3) . . ?
C13 S1 Ru1 114.7(3) . . ?

_refine_diff_density_max         1.668
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.142



