# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_jk386
_database_code_depnum_ccdc_archive 'CCDC 2183590'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT971_jk386               
;
PROBLEM: Check Calcd Resid. Dens.  1.02Ang From Ru1             2.71 eA-3  
RESPONSE: There is residual electron density close to heavy 
atoms Ru1 probably because of Fourier truncation ripples. 
;
# end Validation Reply

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H20 N4 Ru S2 2+, 2(C F3 O3 S 1-)'
_chemical_formula_sum            'C20 H20 F6 N4 O6 Ru S4'
_exptl_crystal_recrystallization_method 
'vapor diffusion of diethyl ether into an acetonitrile solution'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         755.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_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.
;

_cell_length_a                   11.1327(11)
_cell_length_b                   22.4258(17)
_cell_length_c                   11.9189(12)
_cell_angle_alpha                90
_cell_angle_beta                 113.247(12)
_cell_angle_gamma                90
_cell_volume                     2734.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8252
_cell_measurement_theta_min      2.5880
_cell_measurement_theta_max      30.0580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    0.965
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40887
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.600
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6002
_reflns_number_gt                5114
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0869P)²+13.6690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6002
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Ru1 Ru 0.49687(3) 0.29216(2) 0.35442(3) 0.01160(13) Uani 1 1 d . . . . .
S1 S 0.27683(11) 0.30869(5) 0.23661(10) 0.0151(2) Uani 1 1 d . . . . .
S2 S 0.71731(11) 0.29828(5) 0.47790(10) 0.0155(2) Uani 1 1 d . . . . .
N1 N 0.4726(4) 0.35473(16) 0.4686(3) 0.0134(7) Uani 1 1 d . . . . .
N2 N 0.5297(4) 0.36398(17) 0.2645(3) 0.0138(7) Uani 1 1 d . . . . .
N3 N 0.5313(4) 0.23250(17) 0.2397(4) 0.0155(8) Uani 1 1 d . . . . .
N4 N 0.4567(4) 0.22428(18) 0.4482(4) 0.0180(8) Uani 1 1 d . . . . .
C11 C 0.2391(4) 0.3454(2) 0.3555(4) 0.0170(9) Uani 1 1 d . . . . .
H11A H 0.166029 0.373705 0.316830 0.020 Uiso 1 1 calc R U . . .
H11B H 0.210037 0.315112 0.399690 0.020 Uiso 1 1 calc R U . . .
C12 C 0.3534(4) 0.3785(2) 0.4448(4) 0.0154(9) Uani 1 1 d . . . . .
C13 C 0.3380(5) 0.4292(2) 0.5039(4) 0.0212(10) Uani 1 1 d . . . . .
H13 H 0.253529 0.445419 0.485470 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4475(5) 0.4558(2) 0.5901(5) 0.0229(10) Uani 1 1 d . . . . .
H14 H 0.439319 0.491810 0.628629 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5684(5) 0.4300(2) 0.6200(4) 0.0212(10) Uani 1 1 d . . . . .
H15 H 0.643982 0.446943 0.681520 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5781(4) 0.3789(2) 0.5590(4) 0.0156(9) Uani 1 1 d . . . . .
C17 C 0.7051(5) 0.3463(2) 0.5950(4) 0.0180(9) Uani 1 1 d . . . . .
H17A H 0.718253 0.321806 0.668062 0.022 Uiso 1 1 calc R U . . .
H17B H 0.776771 0.375900 0.618383 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2927(4) 0.3715(2) 0.1465(4) 0.0177(9) Uani 1 1 d . . . . .
H21A H 0.260700 0.359062 0.059916 0.021 Uiso 1 1 calc R U . . .
H21B H 0.235195 0.404121 0.151905 0.021 Uiso 1 1 calc R U . . .
C22 C 0.4285(4) 0.3957(2) 0.1838(4) 0.0147(9) Uani 1 1 d . . . . .
C23 C 0.4483(5) 0.4480(2) 0.1308(4) 0.0194(9) Uani 1 1 d . . . . .
H23 H 0.376040 0.469685 0.075292 0.023 Uiso 1 1 calc R U . . .
C24 C 0.5754(5) 0.4680(2) 0.1600(4) 0.0212(10) Uani 1 1 d . . . . .
H24 H 0.590822 0.503194 0.123231 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6788(5) 0.4364(2) 0.2429(4) 0.0200(10) Uani 1 1 d . . . . .
H25 H 0.766158 0.449436 0.263890 0.024 Uiso 1 1 calc R U . . .
C26 C 0.6530(4) 0.3850(2) 0.2951(4) 0.0157(9) Uani 1 1 d . . . . .
C27 C 0.7639(5) 0.3499(2) 0.3839(5) 0.0207(10) Uani 1 1 d . . . . .
H27A H 0.829745 0.378072 0.438241 0.025 Uiso 1 1 calc R U . . .
H27B H 0.805821 0.327063 0.338120 0.025 Uiso 1 1 calc R U . . .
C31 C 0.5602(4) 0.2011(2) 0.1798(4) 0.0152(9) Uani 1 1 d . . . . .
C32 C 0.5984(5) 0.1611(2) 0.1023(4) 0.0196(9) Uani 1 1 d . . . . .
H32A H 0.558708 0.174873 0.017437 0.029 Uiso 1 1 calc R U . . .
H32B H 0.568166 0.120589 0.107702 0.029 Uiso 1 1 calc R U . . .
H32C H 0.693764 0.161167 0.129909 0.029 Uiso 1 1 calc R U . . .
C41 C 0.4233(5) 0.1894(2) 0.4984(4) 0.0187(9) Uani 1 1 d . . . . .
C42 C 0.3788(6) 0.1449(3) 0.5635(5) 0.0339(13) Uani 1 1 d . . . . .
H42A H 0.288014 0.134008 0.513757 0.051 Uiso 1 1 calc R U . . .
H42B H 0.384520 0.161569 0.641419 0.051 Uiso 1 1 calc R U . . .
H42C H 0.434274 0.109369 0.578778 0.051 Uiso 1 1 calc R U . . .
S3 S 0.50069(11) 0.28553(5) 0.79544(11) 0.0170(2) Uani 1 1 d . . . . .
F31 F 0.3463(4) 0.33155(18) 0.8926(3) 0.0448(10) Uani 1 1 d . . . . .
F32 F 0.4971(4) 0.39085(15) 0.8892(4) 0.0488(10) Uani 1 1 d . . . . .
F33 F 0.5447(4) 0.31935(16) 1.0189(3) 0.0358(8) Uani 1 1 d . . . . .
O31 O 0.4092(4) 0.30604(18) 0.6794(3) 0.0272(8) Uani 1 1 d . . . . .
O32 O 0.4738(4) 0.22696(17) 0.8304(3) 0.0256(8) Uani 1 1 d . . . . .
O33 O 0.6357(4) 0.29646(15) 0.8211(4) 0.0237(8) Uani 1 1 d . . . . .
C3 C 0.4699(6) 0.3344(3) 0.9037(5) 0.0282(12) Uani 1 1 d . . . . .
S4 S -0.05515(12) 0.49736(5) 0.72672(11) 0.0210(3) Uani 1 1 d . . . . .
F41 F 0.0284(4) 0.40896(17) 0.8817(4) 0.0481(10) Uani 1 1 d . . . . .
F42 F 0.1200(4) 0.49290(17) 0.9511(3) 0.0414(9) Uani 1 1 d . . . . .
F43 F 0.1726(3) 0.44416(15) 0.8225(3) 0.0365(8) Uani 1 1 d . . . . .
O41 O -0.0923(4) 0.45388(16) 0.6299(3) 0.0268(8) Uani 1 1 d . . . . .
O42 O 0.0101(3) 0.54946(16) 0.7068(4) 0.0267(8) Uani 1 1 d . . . . .
O43 O -0.1524(4) 0.50944(18) 0.7763(4) 0.0320(9) Uani 1 1 d . . . . .
C4 C 0.0723(5) 0.4591(2) 0.8523(5) 0.0265(11) 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
Ru1 N4 2.040(4) . ?
Ru1 N1 2.045(4) . ?
Ru1 N2 2.046(4) . ?
Ru1 N3 2.054(4) . ?
Ru1 S2 2.3144(12) . ?
Ru1 S1 2.3226(12) . ?
S1 C21 1.822(5) . ?
S1 C11 1.825(5) . ?
S2 C17 1.810(5) . ?
S2 C27 1.823(5) . ?
N1 C12 1.352(6) . ?
N1 C16 1.354(6) . ?
N2 C26 1.358(6) . ?
N2 C22 1.358(6) . ?
N3 C31 1.136(6) . ?
N4 C41 1.132(6) . ?
C11 C12 1.494(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.383(7) . ?
C13 C14 1.382(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.496(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.499(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.390(6) . ?
C23 C24 1.391(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.494(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C32 1.465(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.465(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S3 O31 1.432(4) . ?
S3 O33 1.432(4) . ?
S3 O32 1.444(4) . ?
S3 C3 1.825(6) . ?
F31 C3 1.331(7) . ?
F32 C3 1.330(7) . ?
F33 C3 1.338(6) . ?
S4 O41 1.441(4) . ?
S4 O42 1.444(4) . ?
S4 O43 1.449(4) . ?
S4 C4 1.820(5) . ?
F41 C4 1.326(6) . ?
F42 C4 1.324(6) . ?
F43 C4 1.340(6) . ?

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
N4 Ru1 N1 91.86(15) . . ?
N4 Ru1 N2 176.08(15) . . ?
N1 Ru1 N2 84.61(15) . . ?
N4 Ru1 N3 91.01(16) . . ?
N1 Ru1 N3 176.27(15) . . ?
N2 Ru1 N3 92.59(15) . . ?
N4 Ru1 S2 95.89(12) . . ?
N1 Ru1 S2 85.50(11) . . ?
N2 Ru1 S2 85.55(11) . . ?
N3 Ru1 S2 91.84(11) . . ?
N4 Ru1 S1 92.48(11) . . ?
N1 Ru1 S1 84.72(11) . . ?
N2 Ru1 S1 85.51(11) . . ?
N3 Ru1 S1 97.53(11) . . ?
S2 Ru1 S1 167.31(4) . . ?
C21 S1 C11 102.3(2) . . ?
C21 S1 Ru1 98.94(15) . . ?
C11 S1 Ru1 96.52(15) . . ?
C17 S2 C27 102.8(2) . . ?
C17 S2 Ru1 98.17(15) . . ?
C27 S2 Ru1 97.72(16) . . ?
C12 N1 C16 118.7(4) . . ?
C12 N1 Ru1 120.5(3) . . ?
C16 N1 Ru1 120.2(3) . . ?
C26 N2 C22 118.5(4) . . ?
C26 N2 Ru1 120.2(3) . . ?
C22 N2 Ru1 120.9(3) . . ?
C31 N3 Ru1 174.7(4) . . ?
C41 N4 Ru1 173.3(4) . . ?
C12 C11 S1 112.7(3) . . ?
C12 C11 H11A 109.1 . . ?
S1 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
S1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 C13 121.7(4) . . ?
N1 C12 C11 116.3(4) . . ?
C13 C12 C11 121.9(4) . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N1 C16 C15 121.8(4) . . ?
N1 C16 C17 117.2(4) . . ?
C15 C16 C17 120.9(4) . . ?
C16 C17 S2 114.8(3) . . ?
C16 C17 H17A 108.6 . . ?
S2 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
S2 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
C22 C21 S1 115.2(3) . . ?
C22 C21 H21A 108.5 . . ?
S1 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
S1 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
N2 C22 C23 121.8(4) . . ?
N2 C22 C21 118.6(4) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C23 C24 119.2(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N2 C26 C25 122.1(4) . . ?
N2 C26 C27 118.2(4) . . ?
C25 C26 C27 119.6(4) . . ?
C26 C27 S2 114.4(3) . . ?
C26 C27 H27A 108.6 . . ?
S2 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
S2 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
N3 C31 C32 179.3(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C41 C42 179.2(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O31 S3 O33 116.0(2) . . ?
O31 S3 O32 114.9(2) . . ?
O33 S3 O32 114.4(2) . . ?
O31 S3 C3 103.3(2) . . ?
O33 S3 C3 102.7(2) . . ?
O32 S3 C3 102.9(2) . . ?
F32 C3 F31 108.2(5) . . ?
F32 C3 F33 107.0(5) . . ?
F31 C3 F33 106.9(4) . . ?
F32 C3 S3 111.3(4) . . ?
F31 C3 S3 112.1(4) . . ?
F33 C3 S3 111.1(4) . . ?
O41 S4 O42 114.8(2) . . ?
O41 S4 O43 115.4(2) . . ?
O42 S4 O43 114.9(2) . . ?
O41 S4 C4 102.9(2) . . ?
O42 S4 C4 103.7(2) . . ?
O43 S4 C4 102.6(2) . . ?
F42 C4 F41 108.1(5) . . ?
F42 C4 F43 107.1(4) . . ?
F41 C4 F43 106.9(4) . . ?
F42 C4 S4 111.7(4) . . ?
F41 C4 S4 111.6(4) . . ?
F43 C4 S4 111.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 S1 C11 C12 -70.6(4) . . . . ?
Ru1 S1 C11 C12 30.0(3) . . . . ?
C16 N1 C12 C13 5.0(7) . . . . ?
Ru1 N1 C12 C13 -166.0(3) . . . . ?
C16 N1 C12 C11 -172.5(4) . . . . ?
Ru1 N1 C12 C11 16.5(5) . . . . ?
S1 C11 C12 N1 -33.0(5) . . . . ?
S1 C11 C12 C13 149.5(4) . . . . ?
N1 C12 C13 C14 -0.6(7) . . . . ?
C11 C12 C13 C14 176.7(4) . . . . ?
C12 C13 C14 C15 -3.2(8) . . . . ?
C13 C14 C15 C16 2.6(7) . . . . ?
C12 N1 C16 C15 -5.7(6) . . . . ?
Ru1 N1 C16 C15 165.4(3) . . . . ?
C12 N1 C16 C17 171.3(4) . . . . ?
Ru1 N1 C16 C17 -17.7(5) . . . . ?
C14 C15 C16 N1 1.9(7) . . . . ?
C14 C15 C16 C17 -174.9(4) . . . . ?
N1 C16 C17 S2 23.9(5) . . . . ?
C15 C16 C17 S2 -159.1(4) . . . . ?
C27 S2 C17 C16 82.6(4) . . . . ?
Ru1 S2 C17 C16 -17.3(3) . . . . ?
C11 S1 C21 C22 92.0(4) . . . . ?
Ru1 S1 C21 C22 -6.8(4) . . . . ?
C26 N2 C22 C23 1.2(6) . . . . ?
Ru1 N2 C22 C23 173.6(3) . . . . ?
C26 N2 C22 C21 177.9(4) . . . . ?
Ru1 N2 C22 C21 -9.7(5) . . . . ?
S1 C21 C22 N2 11.0(6) . . . . ?
S1 C21 C22 C23 -172.2(4) . . . . ?
N2 C22 C23 C24 0.8(7) . . . . ?
C21 C22 C23 C24 -175.9(4) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C22 N2 C26 C25 -2.6(7) . . . . ?
Ru1 N2 C26 C25 -175.1(3) . . . . ?
C22 N2 C26 C27 180.0(4) . . . . ?
Ru1 N2 C26 C27 7.6(5) . . . . ?
C24 C25 C26 N2 2.0(7) . . . . ?
C24 C25 C26 C27 179.4(4) . . . . ?
N2 C26 C27 S2 -20.0(6) . . . . ?
C25 C26 C27 S2 162.5(4) . . . . ?
C17 S2 C27 C26 -80.2(4) . . . . ?
Ru1 S2 C27 C26 20.1(4) . . . . ?
O31 S3 C3 F32 -63.6(4) . . . . ?
O33 S3 C3 F32 57.4(4) . . . . ?
O32 S3 C3 F32 176.5(4) . . . . ?
O31 S3 C3 F31 57.8(4) . . . . ?
O33 S3 C3 F31 178.8(4) . . . . ?
O32 S3 C3 F31 -62.1(4) . . . . ?
O31 S3 C3 F33 177.3(4) . . . . ?
O33 S3 C3 F33 -61.7(4) . . . . ?
O32 S3 C3 F33 57.4(4) . . . . ?
O41 S4 C4 F42 179.6(4) . . . . ?
O42 S4 C4 F42 59.6(4) . . . . ?
O43 S4 C4 F42 -60.3(4) . . . . ?
O41 S4 C4 F41 -59.3(5) . . . . ?
O42 S4 C4 F41 -179.3(4) . . . . ?
O43 S4 C4 F41 60.8(4) . . . . ?
O41 S4 C4 F43 60.0(4) . . . . ?
O42 S4 C4 F43 -60.0(4) . . . . ?
O43 S4 C4 F43 -179.9(4) . . . . ?

_refine_diff_density_max         2.484
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.202



####################################################################### 
# 
# 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_jk948
_database_code_depnum_ccdc_archive 'CCDC 2183596'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C16 H19 Cl N2 O Ru S3'
_chemical_formula_sum            'C16 H19 Cl N2 O Ru S3'
_exptl_crystal_recrystallization_method 
'vapor diffusion of pentane into a benzene solution'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         488.03

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_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.
;

_cell_length_a                   13.5064(3)
_cell_length_b                   14.3080(3)
_cell_length_c                   9.18732(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.3511(18)
_cell_angle_gamma                90
_cell_volume                     1774.95(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    6792
_cell_measurement_theta_min      5.7150
_cell_measurement_theta_max      69.8780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    11.888
_shelx_estimated_absorpt_T_min   0.190
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14005
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.503
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3205
_reflns_number_gt                2771
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1319P)²+6.9512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3205
_refine_ls_number_parameters     258
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2177
_refine_ls_wR_factor_gt          0.2110
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.077
_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
Ru1 Ru 0.27329(5) 0.52085(4) 0.34689(6) 0.0506(3) Uani 1 1 d D U . . .
Cl1 Cl 0.37252(18) 0.66324(15) 0.3367(3) 0.0712(7) Uani 1 1 d . . . . .
S1 S 0.1618(2) 0.5666(2) 0.1633(3) 0.0758(7) Uani 1 1 d . . . . .
S2 S 0.38443(19) 0.43430(17) 0.4874(3) 0.0670(6) Uani 1 1 d . . . . .
N1 N 0.3516(6) 0.4658(5) 0.1711(8) 0.0546(17) Uani 1 1 d . . . . .
N2 N 0.1966(5) 0.3964(5) 0.3345(7) 0.0533(16) Uani 1 1 d . . . . .
C11 C 0.2511(10) 0.5642(9) 0.0163(12) 0.088(3) Uani 1 1 d . . . . .
H11A H 0.214915 0.555385 -0.077596 0.106 Uiso 1 1 calc R U . . .
H11B H 0.285330 0.625362 0.012690 0.106 Uiso 1 1 calc R U . . .
C12 C 0.3248(9) 0.4906(7) 0.0336(11) 0.071(3) Uani 1 1 d . . . . .
C13 C 0.3720(10) 0.4505(8) -0.0833(11) 0.080(3) Uani 1 1 d . . . . .
H13 H 0.351855 0.467585 -0.179417 0.096 Uiso 1 1 calc R U . . .
C14 C 0.4443(8) 0.3893(7) -0.0645(12) 0.078(3) Uani 1 1 d . . . . .
H14 H 0.475413 0.361857 -0.145736 0.093 Uiso 1 1 calc R U . . .
C15 C 0.4737(7) 0.3660(6) 0.0761(13) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.527335 0.324040 0.092368 0.086 Uiso 1 1 calc R U . . .
C16 C 0.4244(6) 0.4041(6) 0.1944(11) 0.061(2) Uani 1 1 d . . . . .
C17 C 0.4560(7) 0.3798(8) 0.3425(14) 0.083(3) Uani 1 1 d . . . . .
H17A H 0.526340 0.397811 0.356367 0.100 Uiso 1 1 calc R U . . .
H17B H 0.451925 0.311099 0.353510 0.100 Uiso 1 1 calc R U . . .
C21 C 0.1015(9) 0.4645(10) 0.1440(14) 0.088(4) Uani 1 1 d . . . . .
H21 H 0.049700 0.459524 0.072552 0.105 Uiso 1 1 calc R U . . .
C22 C 0.1253(7) 0.3861(8) 0.2303(10) 0.067(2) Uani 1 1 d . . . . .
C23 C 0.0777(8) 0.2977(10) 0.2149(12) 0.084(3) Uani 1 1 d . . . . .
H23 H 0.023968 0.289989 0.147344 0.100 Uiso 1 1 calc R U . . .
C24 C 0.1097(9) 0.2247(9) 0.2977(13) 0.084(3) Uani 1 1 d . . . . .
H24 H 0.079679 0.165157 0.284849 0.101 Uiso 1 1 calc R U . . .
C25 C 0.1837(10) 0.2354(8) 0.3984(13) 0.082(3) Uani 1 1 d . . . . .
H25 H 0.206190 0.183681 0.455103 0.099 Uiso 1 1 calc R U . . .
C26 C 0.2260(8) 0.3222(6) 0.4173(10) 0.065(2) Uani 1 1 d . . . . .
C27 C 0.3013(8) 0.3412(7) 0.5317(11) 0.075(3) Uani 1 1 d . . . . .
H27A H 0.340257 0.283596 0.549919 0.090 Uiso 1 1 calc R U . . .
H27B H 0.267513 0.357244 0.622878 0.090 Uiso 1 1 calc R U . . .
S3 S 0.1830(5) 0.5700(5) 0.5326(7) 0.0636(14) Uani 0.666(10) 1 d D U P A 1
O3 O 0.1558(10) 0.5058(8) 0.6456(11) 0.079(3) Uani 0.666(10) 1 d D U P A 1
C31 C 0.0721(12) 0.6264(14) 0.4725(19) 0.098(4) Uani 0.666(10) 1 d D U P A 1
H31A H 0.022330 0.579191 0.445527 0.147 Uiso 0.666(10) 1 calc R U P A 1
H31B H 0.085701 0.665502 0.387726 0.147 Uiso 0.666(10) 1 calc R U P A 1
H31C H 0.047006 0.665520 0.551029 0.147 Uiso 0.666(10) 1 calc R U P A 1
C32 C 0.2427(14) 0.6632(13) 0.6296(19) 0.093(3) Uani 0.666(10) 1 d D U P A 1
H32A H 0.196737 0.690061 0.699196 0.139 Uiso 0.666(10) 1 calc R U P A 1
H32B H 0.262720 0.711518 0.560695 0.139 Uiso 0.666(10) 1 calc R U P A 1
H32C H 0.301302 0.639117 0.682086 0.139 Uiso 0.666(10) 1 calc R U P A 1
S4 S 0.2023(13) 0.5724(12) 0.5459(15) 0.075(2) Uani 0.334(10) 1 d D U P A 2
O4 O 0.2447(19) 0.5435(17) 0.684(2) 0.094(4) Uani 0.334(10) 1 d D U P A 2
C41 C 0.0778(16) 0.532(2) 0.540(3) 0.085(4) Uani 0.334(10) 1 d D U P A 2
H41A H 0.077142 0.463592 0.544527 0.127 Uiso 0.334(10) 1 calc R U P A 2
H41B H 0.045220 0.552725 0.449229 0.127 Uiso 0.334(10) 1 calc R U P A 2
H41C H 0.042501 0.557487 0.623121 0.127 Uiso 0.334(10) 1 calc R U P A 2
C42 C 0.185(2) 0.6949(14) 0.564(3) 0.079(4) Uani 0.334(10) 1 d D U P A 2
H42A H 0.153174 0.708158 0.656174 0.118 Uiso 0.334(10) 1 calc R U P A 2
H42B H 0.143877 0.717931 0.482867 0.118 Uiso 0.334(10) 1 calc R U P A 2
H42C H 0.250004 0.726093 0.563046 0.118 Uiso 0.334(10) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.061(7) . ?
Ru1 N1 2.104(7) . ?
Ru1 S4 2.211(11) . ?
Ru1 S3 2.235(5) . ?
Ru1 S2 2.316(2) . ?
Ru1 S1 2.329(3) . ?
Ru1 Cl1 2.442(2) . ?
S1 C21 1.681(15) . ?
S1 C11 1.832(11) . ?
S2 C27 1.795(12) . ?
S2 C17 1.837(11) . ?
N1 C16 1.335(12) . ?
N1 C12 1.353(13) . ?
N2 C22 1.350(12) . ?
N2 C26 1.359(12) . ?
C11 C12 1.456(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.386(14) . ?
C13 C14 1.320(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.459(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.406(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.425(16) . ?
C23 C24 1.357(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.355(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.471(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
S3 O3 1.440(11) . ?
S3 C31 1.778(12) . ?
S3 C32 1.785(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
S4 O4 1.440(13) . ?
S4 C42 1.776(13) . ?
S4 C41 1.777(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
N2 Ru1 N1 84.0(3) . . ?
N2 Ru1 S4 96.1(5) . . ?
N1 Ru1 S4 174.3(5) . . ?
N2 Ru1 S3 91.8(3) . . ?
N1 Ru1 S3 175.8(3) . . ?
N2 Ru1 S2 83.5(2) . . ?
N1 Ru1 S2 84.1(2) . . ?
S4 Ru1 S2 90.3(5) . . ?
S3 Ru1 S2 95.8(2) . . ?
N2 Ru1 S1 83.6(2) . . ?
N1 Ru1 S1 83.0(2) . . ?
S4 Ru1 S1 102.7(5) . . ?
S3 Ru1 S1 96.3(2) . . ?
S2 Ru1 S1 162.54(10) . . ?
N2 Ru1 Cl1 173.74(18) . . ?
N1 Ru1 Cl1 89.82(19) . . ?
S4 Ru1 Cl1 90.2(5) . . ?
S3 Ru1 Cl1 94.4(2) . . ?
S2 Ru1 Cl1 96.80(10) . . ?
S1 Ru1 Cl1 94.80(10) . . ?
C21 S1 C11 103.4(6) . . ?
C21 S1 Ru1 97.8(5) . . ?
C11 S1 Ru1 95.9(4) . . ?
C27 S2 C17 101.1(5) . . ?
C27 S2 Ru1 97.0(3) . . ?
C17 S2 Ru1 99.7(4) . . ?
C16 N1 C12 120.1(8) . . ?
C16 N1 Ru1 120.4(6) . . ?
C12 N1 Ru1 119.4(6) . . ?
C22 N2 C26 120.3(8) . . ?
C22 N2 Ru1 118.8(6) . . ?
C26 N2 Ru1 120.3(6) . . ?
C12 C11 S1 113.2(8) . . ?
C12 C11 H11A 108.9 . . ?
S1 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
S1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 C13 119.8(11) . . ?
N1 C12 C11 117.3(9) . . ?
C13 C12 C11 122.7(10) . . ?
C14 C13 C12 121.7(11) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 118.5(9) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C14 C15 C16 120.0(10) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N1 C16 C15 119.7(10) . . ?
N1 C16 C17 120.3(8) . . ?
C15 C16 C17 119.9(9) . . ?
C16 C17 S2 115.3(7) . . ?
C16 C17 H17A 108.4 . . ?
S2 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
S2 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C22 C21 S1 122.0(9) . . ?
C22 C21 H21 119.0 . . ?
S1 C21 H21 119.0 . . ?
N2 C22 C21 117.6(10) . . ?
N2 C22 C23 118.7(10) . . ?
C21 C22 C23 123.7(11) . . ?
C24 C23 C22 119.4(11) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 121.1(11) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.0(12) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N2 C26 C25 121.4(11) . . ?
N2 C26 C27 116.3(8) . . ?
C25 C26 C27 122.3(10) . . ?
C26 C27 S2 113.6(6) . . ?
C26 C27 H27A 108.8 . . ?
S2 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
S2 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
O3 S3 C31 106.6(9) . . ?
O3 S3 C32 103.7(8) . . ?
C31 S3 C32 100.6(10) . . ?
O3 S3 Ru1 120.2(6) . . ?
C31 S3 Ru1 112.1(6) . . ?
C32 S3 Ru1 111.6(6) . . ?
S3 C31 H31A 109.5 . . ?
S3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S3 C32 H32A 109.5 . . ?
S3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 S4 C42 104.5(12) . . ?
O4 S4 C41 106.8(13) . . ?
C42 S4 C41 101.6(12) . . ?
O4 S4 Ru1 117.5(11) . . ?
C42 S4 Ru1 117.8(12) . . ?
C41 S4 Ru1 107.2(12) . . ?
S4 C41 H41A 109.5 . . ?
S4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S4 C42 H42A 109.5 . . ?
S4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
C21 S1 C11 C12 -64.8(11) . . . . ?
Ru1 S1 C11 C12 34.7(10) . . . . ?
C16 N1 C12 C13 1.2(14) . . . . ?
Ru1 N1 C12 C13 -176.2(8) . . . . ?
C16 N1 C12 C11 -174.6(9) . . . . ?
Ru1 N1 C12 C11 8.0(13) . . . . ?
S1 C11 C12 N1 -31.4(14) . . . . ?
S1 C11 C12 C13 153.0(9) . . . . ?
N1 C12 C13 C14 -1.1(16) . . . . ?
C11 C12 C13 C14 174.4(11) . . . . ?
C12 C13 C14 C15 -0.8(15) . . . . ?
C13 C14 C15 C16 2.6(13) . . . . ?
C12 N1 C16 C15 0.7(12) . . . . ?
Ru1 N1 C16 C15 178.0(6) . . . . ?
C12 N1 C16 C17 177.7(9) . . . . ?
Ru1 N1 C16 C17 -4.9(11) . . . . ?
C14 C15 C16 N1 -2.6(12) . . . . ?
C14 C15 C16 C17 -179.6(9) . . . . ?
N1 C16 C17 S2 3.3(12) . . . . ?
C15 C16 C17 S2 -179.7(7) . . . . ?
C27 S2 C17 C16 98.8(9) . . . . ?
Ru1 S2 C17 C16 -0.4(8) . . . . ?
C11 S1 C21 C22 99.2(10) . . . . ?
Ru1 S1 C21 C22 1.2(10) . . . . ?
C26 N2 C22 C21 -177.1(8) . . . . ?
Ru1 N2 C22 C21 -5.5(11) . . . . ?
C26 N2 C22 C23 3.7(12) . . . . ?
Ru1 N2 C22 C23 175.3(6) . . . . ?
S1 C21 C22 N2 2.4(13) . . . . ?
S1 C21 C22 C23 -178.4(8) . . . . ?
N2 C22 C23 C24 -4.6(13) . . . . ?
C21 C22 C23 C24 176.2(10) . . . . ?
C22 C23 C24 C25 2.4(15) . . . . ?
C23 C24 C25 C26 0.7(15) . . . . ?
C22 N2 C26 C25 -0.5(12) . . . . ?
Ru1 N2 C26 C25 -172.0(7) . . . . ?
C22 N2 C26 C27 -177.7(8) . . . . ?
Ru1 N2 C26 C27 10.8(10) . . . . ?
C24 C25 C26 N2 -1.7(14) . . . . ?
C24 C25 C26 C27 175.2(9) . . . . ?
N2 C26 C27 S2 -30.4(10) . . . . ?
C25 C26 C27 S2 152.5(8) . . . . ?
C17 S2 C27 C26 -70.1(8) . . . . ?
Ru1 S2 C27 C26 31.3(7) . . . . ?

_refine_diff_density_max         2.569
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.209



####################################################################### 
# 
# 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_jk947
_database_code_depnum_ccdc_archive 'CCDC 2183593'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT410_jk947               
;
PROBLEM: Short Intra H...H Contact  H1       ..H17A     .       1.70 Ang.  
RESPONSE: The position of hydrogen atom [Ru1]H1 was determined by the 
difference Fourier maps, and the Ru1-H1 distance was restrained to be 
about 1.60 \%A. This atom was refined isotropically. 
;
# end Validation Reply

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C33 H30 N2 O P Ru S2 1+, Cl 1-, C H2 Cl2'
_chemical_formula_sum            'C34 H32 Cl3 N2 O P Ru S2'
_exptl_crystal_recrystallization_method 
'vapor diffusion of diethyl ether into dichloromethane solution'
_chemical_melting_point          ?

_exptl_crystal_description       plank
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         787.12

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'
P P 0.2955 0.4335 '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'
Cl Cl 0.3639 0.7018 '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'

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

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

_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.
;

_cell_length_a                   9.26627(12)
_cell_length_b                   10.6232(2)
_cell_length_c                   17.6628(3)
_cell_angle_alpha                73.7661(17)
_cell_angle_beta                 81.0311(14)
_cell_angle_gamma                88.0351(13)
_cell_volume                     1648.87(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    23386
_cell_measurement_theta_min      4.8360
_cell_measurement_theta_max      77.1910
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    7.977
_shelx_estimated_absorpt_T_min   0.385
_shelx_estimated_absorpt_T_max   0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020).
Empirical absorption correction using spherical
harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12222
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.636
_diffrn_reflns_theta_max         74.485
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12222
_reflns_number_gt                11594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;Refined as a 2-component twin: The second component with a contribution 
of 0.217(1) rotated by 179.9408 ° around [-0.00 0.00 1.00] (reciprocal) 
or [-0.25 -0.40 0.88] (direct).

Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1655P)²+3.2075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12222
_refine_ls_number_parameters     402
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2211
_refine_ls_wR_factor_gt          0.2167
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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 0.62947(4) 0.51575(4) 0.71413(2) 0.01672(18) Uani 1 1 d D . . . .
H1 H 0.795(4) 0.560(10) 0.707(6) 0.05(3) Uiso 1 1 d D . . . .
S1 S 0.38954(16) 0.42323(15) 0.74348(9) 0.0228(3) Uani 1 1 d . . . . .
S2 S 0.91680(18) 0.52967(17) 0.87612(10) 0.0311(4) Uani 1 1 d . . . . .
P1 P 0.58176(16) 0.70759(15) 0.62245(8) 0.0177(3) Uani 1 1 d . . . . .
O1 O 0.7306(7) 0.3876(5) 0.5849(3) 0.0400(13) Uani 1 1 d . . . . .
N1 N 0.6740(6) 0.3391(5) 0.8095(3) 0.0203(10) Uani 1 1 d . . . . .
N2 N 0.5537(6) 0.5840(5) 0.8216(3) 0.0196(10) Uani 1 1 d . . . . .
C1 C 0.6920(8) 0.4383(7) 0.6331(4) 0.0289(14) Uani 1 1 d . . . . .
C11 C 0.4271(8) 0.2631(7) 0.8036(4) 0.0294(14) Uani 1 1 d . . . . .
H11A H 0.344158 0.235656 0.847492 0.035 Uiso 1 1 calc R U . . .
H11B H 0.430563 0.201399 0.770420 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5657(7) 0.2485(6) 0.8395(3) 0.0214(12) Uani 1 1 d . . . . .
C13 C 0.5784(8) 0.1351(6) 0.9011(4) 0.0258(13) Uani 1 1 d . . . . .
H13 H 0.499187 0.074444 0.920982 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7067(8) 0.1118(7) 0.9329(4) 0.0280(14) Uani 1 1 d . . . . .
H14 H 0.718772 0.033930 0.973731 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8160(8) 0.2037(7) 0.9039(4) 0.0282(13) Uani 1 1 d . . . . .
H15 H 0.904782 0.190429 0.925572 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7988(7) 0.3174(6) 0.8426(4) 0.0222(12) Uani 1 1 d . . . . .
C17 C 0.9221(7) 0.4149(7) 0.8151(4) 0.0277(14) Uani 1 1 d . . . . .
H17A H 0.918575 0.465152 0.759076 0.033 Uiso 1 1 calc R U . . .
H17B H 1.015852 0.367281 0.816674 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3078(7) 0.5062(7) 0.8146(4) 0.0271(13) Uani 1 1 d . . . . .
H21A H 0.248101 0.578875 0.787298 0.032 Uiso 1 1 calc R U . . .
H21B H 0.240517 0.444136 0.856386 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4121(7) 0.5617(6) 0.8549(4) 0.0226(12) Uani 1 1 d . . . . .
C23 C 0.3511(8) 0.5920(7) 0.9242(4) 0.0310(15) Uani 1 1 d . . . . .
H23 H 0.250846 0.574300 0.945398 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4403(9) 0.6490(7) 0.9618(4) 0.0366(17) Uani 1 1 d . . . . .
H24 H 0.401794 0.671843 1.009238 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5841(9) 0.6719(7) 0.9300(4) 0.0314(15) Uani 1 1 d . . . . .
H25 H 0.645712 0.711383 0.955282 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6414(7) 0.6375(6) 0.8603(4) 0.0247(13) Uani 1 1 d . . . . .
C27 C 0.8008(8) 0.6620(7) 0.8291(4) 0.0303(14) Uani 1 1 d . . . . .
H27A H 0.830299 0.744790 0.838051 0.036 Uiso 1 1 calc R U . . .
H27B H 0.816764 0.673350 0.770835 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6618(7) 0.7270(6) 0.5191(3) 0.0220(12) Uani 1 1 d . . . . .
C32 C 0.5897(7) 0.7929(6) 0.4561(4) 0.0245(12) Uani 1 1 d . . . . .
H32 H 0.493066 0.823043 0.466844 0.029 Uiso 1 1 calc R U . . .
C33 C 0.6581(9) 0.8150(7) 0.3773(4) 0.0322(15) Uani 1 1 d . . . . .
H33 H 0.607587 0.859863 0.334913 0.039 Uiso 1 1 calc R U . . .
C34 C 0.7988(9) 0.7721(7) 0.3605(4) 0.0332(15) Uani 1 1 d . . . . .
H34 H 0.844559 0.787151 0.306674 0.040 Uiso 1 1 calc R U . . .
C35 C 0.8731(8) 0.7068(7) 0.4226(4) 0.0310(14) Uani 1 1 d . . . . .
H35 H 0.969774 0.677057 0.411352 0.037 Uiso 1 1 calc R U . . .
C36 C 0.8056(7) 0.6853(6) 0.5009(4) 0.0238(12) Uani 1 1 d . . . . .
H36 H 0.857370 0.641624 0.543110 0.029 Uiso 1 1 calc R U . . .
C41 C 0.6450(7) 0.8572(6) 0.6399(3) 0.0211(12) Uani 1 1 d . . . . .
C42 C 0.7421(7) 0.9465(6) 0.5827(4) 0.0260(13) Uani 1 1 d . . . . .
H42 H 0.772475 0.932943 0.531658 0.031 Uiso 1 1 calc R U . . .
C43 C 0.7939(8) 1.0544(7) 0.6002(4) 0.0311(14) Uani 1 1 d . . . . .
H43 H 0.859367 1.114198 0.560916 0.037 Uiso 1 1 calc R U . . .
C44 C 0.7514(8) 1.0763(7) 0.6743(4) 0.0316(15) Uani 1 1 d . . . . .
H44 H 0.788261 1.149869 0.686177 0.038 Uiso 1 1 calc R U . . .
C45 C 0.6540(8) 0.9888(6) 0.7310(4) 0.0284(14) Uani 1 1 d . . . . .
H45 H 0.624657 1.002438 0.782032 0.034 Uiso 1 1 calc R U . . .
C46 C 0.5994(7) 0.8819(6) 0.7136(4) 0.0237(12) Uani 1 1 d . . . . .
H46 H 0.530171 0.824916 0.752248 0.028 Uiso 1 1 calc R U . . .
C51 C 0.3869(6) 0.7346(6) 0.6170(3) 0.0204(11) Uani 1 1 d . . . . .
C52 C 0.3100(7) 0.8365(7) 0.6387(4) 0.0259(13) Uani 1 1 d . . . . .
H52 H 0.360686 0.900474 0.653093 0.031 Uiso 1 1 calc R U . . .
C53 C 0.1590(8) 0.8465(8) 0.6398(4) 0.0310(14) Uani 1 1 d . . . . .
H53 H 0.107708 0.917463 0.654037 0.037 Uiso 1 1 calc R U . . .
C54 C 0.0838(7) 0.7516(7) 0.6197(4) 0.0289(14) Uani 1 1 d . . . . .
H54 H -0.019329 0.756115 0.622176 0.035 Uiso 1 1 calc R U . . .
C55 C 0.1597(7) 0.6510(7) 0.5962(4) 0.0278(14) Uani 1 1 d . . . . .
H55 H 0.108694 0.587831 0.581244 0.033 Uiso 1 1 calc R U . . .
C56 C 0.3107(7) 0.6417(7) 0.5944(4) 0.0247(13) Uani 1 1 d . . . . .
H56 H 0.362244 0.572708 0.577886 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl 0.83970(18) 0.78524(17) 1.03323(9) 0.0321(4) Uani 1 1 d . . . . .
Cl1S Cl 0.98470(19) 0.98283(18) 0.80893(10) 0.0352(4) Uani 1 1 d . . . . .
Cl2S Cl 1.2851(2) 0.93339(17) 0.83827(11) 0.0362(4) Uani 1 1 d . . . . .
C1S C 1.1016(8) 0.9476(9) 0.8822(4) 0.0389(17) Uani 1 1 d . . . . .
H1SA H 1.069922 0.864533 0.923034 0.047 Uiso 1 1 calc R U . . .
H1SB H 1.095154 1.018382 0.908982 0.047 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 C1 1.851(7) . ?
Ru1 N1 2.219(5) . ?
Ru1 N2 2.223(5) . ?
Ru1 P1 2.2994(14) . ?
Ru1 S1 2.3840(15) . ?
Ru1 H1 1.60(3) . ?
S1 C21 1.791(7) . ?
S1 C11 1.791(7) . ?
S2 C27 1.829(7) . ?
S2 C17 1.834(8) . ?
P1 C31 1.817(6) . ?
P1 C51 1.832(6) . ?
P1 C41 1.833(6) . ?
O1 C1 1.137(9) . ?
N1 C12 1.352(8) . ?
N1 C16 1.360(8) . ?
N2 C22 1.352(8) . ?
N2 C26 1.369(8) . ?
C11 C12 1.504(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.395(8) . ?
C13 C14 1.378(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.497(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.508(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.383(9) . ?
C23 C24 1.387(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.498(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C32 1.392(8) . ?
C31 C36 1.408(9) . ?
C32 C33 1.395(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.398(9) . ?
C41 C42 1.404(9) . ?
C42 C43 1.387(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.386(9) . ?
C51 C56 1.410(9) . ?
C52 C53 1.397(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.398(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(10) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
Cl1S C1S 1.768(8) . ?
Cl2S C1S 1.776(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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 Ru1 N1 93.5(2) . . ?
C1 Ru1 N2 173.0(2) . . ?
N1 Ru1 N2 79.68(19) . . ?
C1 Ru1 P1 90.7(2) . . ?
N1 Ru1 P1 175.64(13) . . ?
N2 Ru1 P1 96.12(13) . . ?
C1 Ru1 S1 94.7(2) . . ?
N1 Ru1 S1 83.00(14) . . ?
N2 Ru1 S1 82.75(14) . . ?
P1 Ru1 S1 97.70(5) . . ?
C1 Ru1 H1 88(4) . . ?
N1 Ru1 H1 88(4) . . ?
N2 Ru1 H1 94(4) . . ?
P1 Ru1 H1 91(4) . . ?
S1 Ru1 H1 171(4) . . ?
C21 S1 C11 103.9(3) . . ?
C21 S1 Ru1 99.6(2) . . ?
C11 S1 Ru1 99.3(2) . . ?
C27 S2 C17 103.7(3) . . ?
C31 P1 C51 103.2(3) . . ?
C31 P1 C41 101.8(3) . . ?
C51 P1 C41 104.5(3) . . ?
C31 P1 Ru1 117.1(2) . . ?
C51 P1 Ru1 113.60(19) . . ?
C41 P1 Ru1 115.04(19) . . ?
C12 N1 C16 117.4(5) . . ?
C12 N1 Ru1 117.3(4) . . ?
C16 N1 Ru1 125.3(4) . . ?
C22 N2 C26 117.3(5) . . ?
C22 N2 Ru1 117.3(4) . . ?
C26 N2 Ru1 125.2(4) . . ?
O1 C1 Ru1 178.1(6) . . ?
C12 C11 S1 116.6(5) . . ?
C12 C11 H11A 108.1 . . ?
S1 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
S1 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
N1 C12 C13 122.9(6) . . ?
N1 C12 C11 120.3(5) . . ?
C13 C12 C11 116.7(6) . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 118.2(6) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
N1 C16 C15 121.3(6) . . ?
N1 C16 C17 121.0(5) . . ?
C15 C16 C17 117.7(6) . . ?
C16 C17 S2 113.0(5) . . ?
C16 C17 H17A 109.0 . . ?
S2 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
S2 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C22 C21 S1 116.0(5) . . ?
C22 C21 H21A 108.3 . . ?
S1 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
S1 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
N2 C22 C23 124.0(6) . . ?
N2 C22 C21 120.4(5) . . ?
C23 C22 C21 115.6(6) . . ?
C22 C23 C24 118.1(7) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.5(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N2 C26 C25 120.8(6) . . ?
N2 C26 C27 121.0(6) . . ?
C25 C26 C27 118.2(6) . . ?
C26 C27 S2 113.2(5) . . ?
C26 C27 H27A 108.9 . . ?
S2 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
S2 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
C32 C31 C36 118.1(6) . . ?
C32 C31 P1 121.8(5) . . ?
C36 C31 P1 119.8(5) . . ?
C31 C32 C33 120.6(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.6(6) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.7(6) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C31 121.1(6) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C46 C41 C42 118.4(6) . . ?
C46 C41 P1 119.3(5) . . ?
C42 C41 P1 122.3(5) . . ?
C43 C42 C41 120.3(6) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 121.0(6) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C45 118.9(6) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 120.7(6) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C41 120.7(6) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C51 C56 118.9(6) . . ?
C52 C51 P1 123.2(5) . . ?
C56 C51 P1 117.8(5) . . ?
C51 C52 C53 120.9(6) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C52 C53 C54 119.7(7) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C55 C54 C53 119.9(6) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.4(6) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.1(6) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
Cl1S C1S Cl2S 110.6(4) . . ?
Cl1S C1S H1SA 109.5 . . ?
Cl2S C1S H1SA 109.5 . . ?
Cl1S C1S H1SB 109.5 . . ?
Cl2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?

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
C21 S1 C11 C12 -82.6(6) . . . . ?
Ru1 S1 C11 C12 19.8(6) . . . . ?
C16 N1 C12 C13 -1.1(9) . . . . ?
Ru1 N1 C12 C13 -178.2(5) . . . . ?
C16 N1 C12 C11 -177.4(6) . . . . ?
Ru1 N1 C12 C11 5.6(8) . . . . ?
S1 C11 C12 N1 -18.8(8) . . . . ?
S1 C11 C12 C13 164.7(5) . . . . ?
N1 C12 C13 C14 -0.8(10) . . . . ?
C11 C12 C13 C14 175.6(6) . . . . ?
C12 C13 C14 C15 1.9(10) . . . . ?
C13 C14 C15 C16 -1.1(10) . . . . ?
C12 N1 C16 C15 1.9(9) . . . . ?
Ru1 N1 C16 C15 178.7(5) . . . . ?
C12 N1 C16 C17 -177.7(6) . . . . ?
Ru1 N1 C16 C17 -0.9(8) . . . . ?
C14 C15 C16 N1 -0.8(10) . . . . ?
C14 C15 C16 C17 178.8(6) . . . . ?
N1 C16 C17 S2 94.6(6) . . . . ?
C15 C16 C17 S2 -84.9(7) . . . . ?
C27 S2 C17 C16 -87.6(5) . . . . ?
C11 S1 C21 C22 81.3(5) . . . . ?
Ru1 S1 C21 C22 -20.9(5) . . . . ?
C26 N2 C22 C23 1.4(9) . . . . ?
Ru1 N2 C22 C23 176.4(5) . . . . ?
C26 N2 C22 C21 178.4(6) . . . . ?
Ru1 N2 C22 C21 -6.6(7) . . . . ?
S1 C21 C22 N2 20.2(8) . . . . ?
S1 C21 C22 C23 -162.5(5) . . . . ?
N2 C22 C23 C24 0.1(10) . . . . ?
C21 C22 C23 C24 -177.1(6) . . . . ?
C22 C23 C24 C25 -0.6(10) . . . . ?
C23 C24 C25 C26 -0.4(10) . . . . ?
C22 N2 C26 C25 -2.3(9) . . . . ?
Ru1 N2 C26 C25 -176.9(4) . . . . ?
C22 N2 C26 C27 178.2(5) . . . . ?
Ru1 N2 C26 C27 3.6(8) . . . . ?
C24 C25 C26 N2 1.9(10) . . . . ?
C24 C25 C26 C27 -178.6(6) . . . . ?
N2 C26 C27 S2 -95.8(6) . . . . ?
C25 C26 C27 S2 84.7(7) . . . . ?
C17 S2 C27 C26 87.4(6) . . . . ?
C51 P1 C31 C32 19.8(6) . . . . ?
C41 P1 C31 C32 -88.3(6) . . . . ?
Ru1 P1 C31 C32 145.3(5) . . . . ?
C51 P1 C31 C36 -166.0(5) . . . . ?
C41 P1 C31 C36 85.9(5) . . . . ?
Ru1 P1 C31 C36 -40.5(6) . . . . ?
C36 C31 C32 C33 0.9(10) . . . . ?
P1 C31 C32 C33 175.1(5) . . . . ?
C31 C32 C33 C34 -0.1(10) . . . . ?
C32 C33 C34 C35 -0.3(11) . . . . ?
C33 C34 C35 C36 0.0(11) . . . . ?
C34 C35 C36 C31 0.8(10) . . . . ?
C32 C31 C36 C35 -1.2(10) . . . . ?
P1 C31 C36 C35 -175.6(5) . . . . ?
C31 P1 C41 C46 177.0(5) . . . . ?
C51 P1 C41 C46 69.9(5) . . . . ?
Ru1 P1 C41 C46 -55.3(5) . . . . ?
C31 P1 C41 C42 -5.1(6) . . . . ?
C51 P1 C41 C42 -112.2(5) . . . . ?
Ru1 P1 C41 C42 122.5(5) . . . . ?
C46 C41 C42 C43 1.7(9) . . . . ?
P1 C41 C42 C43 -176.2(5) . . . . ?
C41 C42 C43 C44 0.1(10) . . . . ?
C42 C43 C44 C45 -0.8(10) . . . . ?
C43 C44 C45 C46 -0.4(10) . . . . ?
C44 C45 C46 C41 2.3(10) . . . . ?
C42 C41 C46 C45 -2.9(9) . . . . ?
P1 C41 C46 C45 175.0(5) . . . . ?
C31 P1 C51 C52 -117.6(5) . . . . ?
C41 P1 C51 C52 -11.5(6) . . . . ?
Ru1 P1 C51 C52 114.6(5) . . . . ?
C31 P1 C51 C56 66.5(5) . . . . ?
C41 P1 C51 C56 172.6(5) . . . . ?
Ru1 P1 C51 C56 -61.2(5) . . . . ?
C56 C51 C52 C53 1.1(9) . . . . ?
P1 C51 C52 C53 -174.6(5) . . . . ?
C51 C52 C53 C54 0.9(10) . . . . ?
C52 C53 C54 C55 -2.3(10) . . . . ?
C53 C54 C55 C56 1.7(10) . . . . ?
C54 C55 C56 C51 0.4(9) . . . . ?
C52 C51 C56 C55 -1.8(9) . . . . ?
P1 C51 C56 C55 174.2(5) . . . . ?

_refine_diff_density_max         2.212
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.171



####################################################################### 
# 
# 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_jk934
_database_code_depnum_ccdc_archive 'CCDC 2183595'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H28 Cl N2 P Ru S2, 1.5(C6 H6)'
_chemical_formula_sum            'C41 H37 Cl N2 P Ru S2'
_exptl_crystal_recrystallization_method 
'vapor diffusion of pentane into a benzene solution'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      94(2)
_chemical_formula_weight         789.33

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'
P P 0.2955 0.4335 '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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_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.
;

_cell_length_a                   13.28954(11)
_cell_length_b                   8.79277(9)
_cell_length_c                   30.6796(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.1615(9)
_cell_angle_gamma                90
_cell_volume                     3570.43(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    94(2)
_cell_measurement_reflns_used    18740
_cell_measurement_theta_min      3.5400
_cell_measurement_theta_max      74.4160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    6.007
_shelx_estimated_absorpt_T_min   0.523
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31467
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.518
_diffrn_reflns_theta_max         72.123
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6974
_reflns_number_gt                6254
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+4.4546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6974
_refine_ls_number_parameters     437
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.004
_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 0.56730(2) 0.76618(2) 0.60099(2) 0.02051(7) Uani 1 1 d . . . . .
Cl1 Cl 0.40616(5) 0.69673(7) 0.56045(2) 0.02567(14) Uani 1 1 d . . . . .
S1 S 0.63555(5) 0.52355(8) 0.59814(2) 0.02879(15) Uani 1 1 d . . . . .
S2 S 0.54387(5) 1.02721(7) 0.59581(2) 0.02546(14) Uani 1 1 d . . . . .
P1 P 0.50529(5) 0.73090(7) 0.66769(2) 0.02044(13) Uani 1 1 d . . . . .
N1 N 0.62292(16) 0.7888(2) 0.53940(7) 0.0233(4) Uani 1 1 d . . . . .
N2 N 0.71047(15) 0.8288(3) 0.62486(7) 0.0247(5) Uani 1 1 d . . . . .
C11 C 0.6239(2) 0.5130(3) 0.53759(9) 0.0326(6) Uani 1 1 d . . . . .
H11A H 0.671231 0.435205 0.528181 0.039 Uiso 1 1 calc R U . . .
H11B H 0.554458 0.480999 0.527186 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6463(2) 0.6629(3) 0.51708(9) 0.0308(6) Uani 1 1 d . . . . .
C13 C 0.6866(2) 0.6726(3) 0.47733(9) 0.0322(6) Uani 1 1 d . . . . .
H13 H 0.705048 0.583070 0.462632 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6998(2) 0.8140(4) 0.45911(9) 0.0358(7) Uani 1 1 d . . . . .
H14 H 0.726925 0.822901 0.431611 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6732(2) 0.9423(3) 0.48128(9) 0.0337(6) Uani 1 1 d . . . . .
H15 H 0.680998 1.040277 0.468964 0.040 Uiso 1 1 calc R U . . .
C16 C 0.63529(19) 0.9273(3) 0.52151(8) 0.0255(5) Uani 1 1 d . . . . .
C17 C 0.6082(2) 1.0658(3) 0.54674(9) 0.0289(6) Uani 1 1 d . . . . .
H17A H 0.564298 1.131978 0.527067 0.035 Uiso 1 1 calc R U . . .
H17B H 0.670925 1.123223 0.555445 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7613(2) 0.5747(4) 0.61148(10) 0.0339(6) Uani 1 1 d D . . . .
H21 H 0.809(2) 0.495(3) 0.6111(12) 0.044(10) Uiso 1 1 d D . . . .
C22 C 0.7862(2) 0.7210(3) 0.62311(9) 0.0282(6) Uani 1 1 d . . . . .
C23 C 0.8877(2) 0.7706(4) 0.63530(10) 0.0358(7) Uani 1 1 d . . . . .
H23 H 0.941677 0.699745 0.635314 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9077(2) 0.9171(4) 0.64679(10) 0.0379(7) Uani 1 1 d . . . . .
H24 H 0.975561 0.947507 0.654510 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8299(2) 1.0243(4) 0.64747(10) 0.0361(7) Uani 1 1 d . . . . .
H25 H 0.843640 1.127435 0.655102 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7328(2) 0.9745(3) 0.63666(8) 0.0279(6) Uani 1 1 d . . . . .
C27 C 0.6441(2) 1.0794(3) 0.63786(9) 0.0298(6) Uani 1 1 d . . . . .
H27A H 0.665867 1.185298 0.632996 0.036 Uiso 1 1 calc R U . . .
H27B H 0.617984 1.074268 0.667042 0.036 Uiso 1 1 calc R U . . .
C31 C 0.38244(18) 0.8153(3) 0.67733(8) 0.0229(5) Uani 1 1 d . . . . .
C32 C 0.32901(19) 0.9042(3) 0.64567(9) 0.0246(5) Uani 1 1 d . . . . .
H32 H 0.355458 0.920683 0.618308 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2365(2) 0.9695(3) 0.65387(9) 0.0295(6) Uani 1 1 d . . . . .
H33 H 0.199935 1.028864 0.631960 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1985(2) 0.9475(4) 0.69376(10) 0.0322(6) Uani 1 1 d . . . . .
H34 H 0.136829 0.994595 0.699655 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2502(2) 0.8567(4) 0.72535(10) 0.0355(7) Uani 1 1 d . . . . .
H35 H 0.223662 0.841038 0.752728 0.043 Uiso 1 1 calc R U . . .
C36 C 0.3406(2) 0.7888(3) 0.71694(9) 0.0299(6) Uani 1 1 d . . . . .
H36 H 0.374515 0.723871 0.738226 0.036 Uiso 1 1 calc R U . . .
C41 C 0.58877(19) 0.7928(3) 0.71524(8) 0.0226(5) Uani 1 1 d . . . . .
C42 C 0.5636(2) 0.8967(3) 0.74682(9) 0.0253(5) Uani 1 1 d . . . . .
H42 H 0.498995 0.943752 0.744159 0.030 Uiso 1 1 calc R U . . .
C43 C 0.6327(2) 0.9320(3) 0.78225(9) 0.0288(6) Uani 1 1 d . . . . .
H43 H 0.615322 1.003697 0.803498 0.035 Uiso 1 1 calc R U . . .
C44 C 0.7265(2) 0.8627(3) 0.78652(9) 0.0275(6) Uani 1 1 d . . . . .
H44 H 0.773069 0.885521 0.810980 0.033 Uiso 1 1 calc R U . . .
C45 C 0.7527(2) 0.7602(3) 0.75525(9) 0.0259(5) Uani 1 1 d . . . . .
H45 H 0.817222 0.712867 0.758212 0.031 Uiso 1 1 calc R U . . .
C46 C 0.6846(2) 0.7266(3) 0.71952(9) 0.0250(5) Uani 1 1 d . . . . .
H46 H 0.703492 0.657848 0.697786 0.030 Uiso 1 1 calc R U . . .
C51 C 0.47988(19) 0.5327(3) 0.68242(8) 0.0235(5) Uani 1 1 d . . . . .
C52 C 0.51049(19) 0.4674(3) 0.72307(8) 0.0240(5) Uani 1 1 d . . . . .
H52 H 0.549815 0.525058 0.744540 0.029 Uiso 1 1 calc R U . . .
C53 C 0.48376(19) 0.3188(3) 0.73223(9) 0.0261(5) Uani 1 1 d . . . . .
H53 H 0.505377 0.274947 0.759789 0.031 Uiso 1 1 calc R U . . .
C54 C 0.4255(2) 0.2342(3) 0.70114(10) 0.0286(6) Uani 1 1 d . . . . .
H54 H 0.406159 0.133158 0.707469 0.034 Uiso 1 1 calc R U . . .
C55 C 0.3958(2) 0.2988(3) 0.66079(9) 0.0316(6) Uani 1 1 d . . . . .
H55 H 0.356390 0.240959 0.639360 0.038 Uiso 1 1 calc R U . . .
C56 C 0.4225(2) 0.4455(3) 0.65139(9) 0.0290(6) Uani 1 1 d . . . . .
H56 H 0.401818 0.487710 0.623521 0.035 Uiso 1 1 calc R U . . .
C61 C 0.3438(3) 1.0497(5) 0.86590(14) 0.0625(11) Uani 1 1 d D . . . .
H61 H 0.301249 1.130301 0.854819 0.075 Uiso 1 1 calc R U . . .
C62 C 0.3632(3) 1.0314(5) 0.91045(15) 0.0785(16) Uani 1 1 d D . . . .
H62 H 0.335615 1.099318 0.930309 0.094 Uiso 1 1 calc R U . . .
C63 C 0.4248(4) 0.9100(6) 0.92563(16) 0.097(2) Uani 1 1 d D . . . .
H63 H 0.440122 0.894876 0.956167 0.117 Uiso 1 1 calc R U . . .
C64 C 0.4633(3) 0.8119(6) 0.89598(16) 0.0764(15) Uani 1 1 d D . . . .
H64 H 0.503932 0.728125 0.906243 0.092 Uiso 1 1 calc R U . . .
C65 C 0.4434(3) 0.8350(5) 0.85233(15) 0.0681(12) Uani 1 1 d D . . . .
H65 H 0.470466 0.768043 0.832076 0.082 Uiso 1 1 calc R U . . .
C66 C 0.3848(3) 0.9539(5) 0.83768(15) 0.0671(12) Uani 1 1 d D . . . .
H66 H 0.372106 0.970354 0.807074 0.081 Uiso 1 1 calc R U . . .
C71 C 0.9180(3) 1.0969(6) 0.49539(15) 0.0807(15) Uani 1 1 d D . . . .
H71 H 0.861570 1.163504 0.492217 0.097 Uiso 1 1 calc R U . . .
C72 C 0.9236(3) 0.9858(5) 0.52749(15) 0.0725(13) Uani 1 1 d D . . . .
H72 H 0.871036 0.976377 0.546358 0.087 Uiso 1 1 calc R U . . .
C73 C 1.0055(3) 0.8889(6) 0.53209(14) 0.0721(13) Uani 1 1 d D . . . .
H73 H 1.009310 0.812546 0.554088 0.086 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 2.052(2) . ?
Ru1 N1 2.099(2) . ?
Ru1 P1 2.2950(7) . ?
Ru1 S2 2.3196(7) . ?
Ru1 S1 2.3229(7) . ?
Ru1 Cl1 2.4548(6) . ?
S1 C21 1.744(3) . ?
S1 C11 1.852(3) . ?
S2 C27 1.828(3) . ?
S2 C17 1.829(3) . ?
P1 C41 1.834(3) . ?
P1 C51 1.839(3) . ?
P1 C31 1.841(3) . ?
N1 C16 1.351(3) . ?
N1 C12 1.353(4) . ?
N2 C26 1.356(4) . ?
N2 C22 1.387(4) . ?
C11 C12 1.501(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.378(4) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.504(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.368(4) . ?
C21 H21 0.946(10) . ?
C22 C23 1.435(4) . ?
C23 C24 1.355(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.500(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C32 1.391(4) . ?
C31 C36 1.400(4) . ?
C32 C33 1.400(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.394(4) . ?
C41 C46 1.396(4) . ?
C42 C43 1.393(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.394(4) . ?
C51 C52 1.400(4) . ?
C52 C53 1.389(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.357(4) . ?
C61 C62 1.377(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.399(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.357(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.356(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C73 1.384(3) 3_776 ?
C71 C72 1.384(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.379(4) . ?
C72 H72 0.9500 . ?
C73 H73 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
N2 Ru1 N1 84.57(8) . . ?
N2 Ru1 P1 96.54(6) . . ?
N1 Ru1 P1 177.62(6) . . ?
N2 Ru1 S2 82.71(7) . . ?
N1 Ru1 S2 84.29(6) . . ?
P1 Ru1 S2 97.93(2) . . ?
N2 Ru1 S1 84.68(7) . . ?
N1 Ru1 S1 83.28(6) . . ?
P1 Ru1 S1 94.71(2) . . ?
S2 Ru1 S1 163.05(3) . . ?
N2 Ru1 Cl1 170.52(6) . . ?
N1 Ru1 Cl1 85.95(6) . . ?
P1 Ru1 Cl1 92.94(2) . . ?
S2 Ru1 Cl1 96.08(2) . . ?
S1 Ru1 Cl1 94.49(2) . . ?
C21 S1 C11 103.89(15) . . ?
C21 S1 Ru1 97.10(11) . . ?
C11 S1 Ru1 94.92(10) . . ?
C27 S2 C17 99.74(13) . . ?
C27 S2 Ru1 96.63(10) . . ?
C17 S2 Ru1 99.80(9) . . ?
C41 P1 C51 101.38(12) . . ?
C41 P1 C31 103.54(12) . . ?
C51 P1 C31 99.05(12) . . ?
C41 P1 Ru1 115.41(9) . . ?
C51 P1 Ru1 115.83(9) . . ?
C31 P1 Ru1 118.91(9) . . ?
C16 N1 C12 119.3(2) . . ?
C16 N1 Ru1 121.11(18) . . ?
C12 N1 Ru1 119.57(18) . . ?
C26 N2 C22 120.9(2) . . ?
C26 N2 Ru1 121.49(18) . . ?
C22 N2 Ru1 117.09(19) . . ?
C12 C11 S1 112.0(2) . . ?
C12 C11 H11A 109.2 . . ?
S1 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
S1 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C13 121.5(3) . . ?
N1 C12 C11 116.3(2) . . ?
C13 C12 C11 122.2(3) . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N1 C16 C15 121.1(3) . . ?
N1 C16 C17 118.5(2) . . ?
C15 C16 C17 120.4(3) . . ?
C16 C17 S2 115.10(19) . . ?
C16 C17 H17A 108.5 . . ?
S2 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
S2 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C22 C21 S1 120.5(2) . . ?
C22 C21 H21 124(2) . . ?
S1 C21 H21 116(2) . . ?
C21 C22 N2 119.6(3) . . ?
C21 C22 C23 123.6(3) . . ?
N2 C22 C23 116.8(3) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 117.4(3) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
N2 C26 C25 122.9(3) . . ?
N2 C26 C27 115.7(2) . . ?
C25 C26 C27 121.3(3) . . ?
C26 C27 S2 110.64(19) . . ?
C26 C27 H27A 109.5 . . ?
S2 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
S2 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C32 C31 C36 118.8(2) . . ?
C32 C31 P1 121.2(2) . . ?
C36 C31 P1 119.9(2) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C42 C41 C46 118.8(2) . . ?
C42 C41 P1 125.57(19) . . ?
C46 C41 P1 115.6(2) . . ?
C43 C42 C41 120.4(2) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.1(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C56 C51 C52 118.7(2) . . ?
C56 C51 P1 117.0(2) . . ?
C52 C51 P1 124.2(2) . . ?
C53 C52 C51 120.5(2) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.4(3) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C56 C55 C54 120.8(3) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C51 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C66 C61 C62 120.7(4) . . ?
C66 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C63 118.1(4) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 H62 120.9 . . ?
C64 C63 C62 119.8(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.3(4) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C66 C65 C64 119.9(4) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 121.3(4) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
C73 C71 C72 120.1(4) 3_776 . ?
C73 C71 H71 119.9 3_776 . ?
C72 C71 H71 119.9 . . ?
C73 C72 C71 120.0(4) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C71 119.9(4) . 3_776 ?
C72 C73 H73 120.1 . . ?
C71 C73 H73 120.1 3_776 . ?

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
C21 S1 C11 C12 -60.7(2) . . . . ?
Ru1 S1 C11 C12 37.9(2) . . . . ?
C16 N1 C12 C13 2.8(4) . . . . ?
Ru1 N1 C12 C13 -177.5(2) . . . . ?
C16 N1 C12 C11 -175.9(2) . . . . ?
Ru1 N1 C12 C11 3.7(3) . . . . ?
S1 C11 C12 N1 -31.1(3) . . . . ?
S1 C11 C12 C13 150.2(2) . . . . ?
N1 C12 C13 C14 -2.4(4) . . . . ?
C11 C12 C13 C14 176.2(3) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C12 N1 C16 C15 -1.3(4) . . . . ?
Ru1 N1 C16 C15 179.1(2) . . . . ?
C12 N1 C16 C17 179.6(2) . . . . ?
Ru1 N1 C16 C17 0.0(3) . . . . ?
C14 C15 C16 N1 -0.6(4) . . . . ?
C14 C15 C16 C17 178.5(3) . . . . ?
N1 C16 C17 S2 -8.5(3) . . . . ?
C15 C16 C17 S2 172.4(2) . . . . ?
C27 S2 C17 C16 109.8(2) . . . . ?
Ru1 S2 C17 C16 11.2(2) . . . . ?
C11 S1 C21 C22 102.6(3) . . . . ?
Ru1 S1 C21 C22 5.8(3) . . . . ?
S1 C21 C22 N2 0.9(4) . . . . ?
S1 C21 C22 C23 178.7(2) . . . . ?
C26 N2 C22 C21 179.4(3) . . . . ?
Ru1 N2 C22 C21 -8.7(3) . . . . ?
C26 N2 C22 C23 1.4(4) . . . . ?
Ru1 N2 C22 C23 173.30(19) . . . . ?
C21 C22 C23 C24 -179.6(3) . . . . ?
N2 C22 C23 C24 -1.7(4) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C22 N2 C26 C25 0.0(4) . . . . ?
Ru1 N2 C26 C25 -171.5(2) . . . . ?
C22 N2 C26 C27 -179.2(2) . . . . ?
Ru1 N2 C26 C27 9.3(3) . . . . ?
C24 C25 C26 N2 -1.2(4) . . . . ?
C24 C25 C26 C27 178.0(3) . . . . ?
N2 C26 C27 S2 -33.0(3) . . . . ?
C25 C26 C27 S2 147.7(2) . . . . ?
C17 S2 C27 C26 -64.8(2) . . . . ?
Ru1 S2 C27 C26 36.3(2) . . . . ?
C41 P1 C31 C32 127.1(2) . . . . ?
C51 P1 C31 C32 -128.8(2) . . . . ?
Ru1 P1 C31 C32 -2.5(2) . . . . ?
C41 P1 C31 C36 -53.7(2) . . . . ?
C51 P1 C31 C36 50.4(2) . . . . ?
Ru1 P1 C31 C36 176.74(18) . . . . ?
C36 C31 C32 C33 1.8(4) . . . . ?
P1 C31 C32 C33 -178.9(2) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C32 C33 C34 C35 -2.1(4) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C34 C35 C36 C31 2.3(5) . . . . ?
C32 C31 C36 C35 -3.4(4) . . . . ?
P1 C31 C36 C35 177.4(2) . . . . ?
C51 P1 C41 C42 -110.1(2) . . . . ?
C31 P1 C41 C42 -7.8(3) . . . . ?
Ru1 P1 C41 C42 123.9(2) . . . . ?
C51 P1 C41 C46 68.9(2) . . . . ?
C31 P1 C41 C46 171.3(2) . . . . ?
Ru1 P1 C41 C46 -57.0(2) . . . . ?
C46 C41 C42 C43 -0.8(4) . . . . ?
P1 C41 C42 C43 178.3(2) . . . . ?
C41 C42 C43 C44 -0.7(4) . . . . ?
C42 C43 C44 C45 1.1(4) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C44 C45 C46 C41 -1.4(4) . . . . ?
C42 C41 C46 C45 1.8(4) . . . . ?
P1 C41 C46 C45 -177.3(2) . . . . ?
C41 P1 C51 C56 -175.8(2) . . . . ?
C31 P1 C51 C56 78.3(2) . . . . ?
Ru1 P1 C51 C56 -50.1(2) . . . . ?
C41 P1 C51 C52 7.1(3) . . . . ?
C31 P1 C51 C52 -98.8(2) . . . . ?
Ru1 P1 C51 C52 132.8(2) . . . . ?
C56 C51 C52 C53 -0.3(4) . . . . ?
P1 C51 C52 C53 176.8(2) . . . . ?
C51 C52 C53 C54 -0.6(4) . . . . ?
C52 C53 C54 C55 1.0(4) . . . . ?
C53 C54 C55 C56 -0.6(4) . . . . ?
C54 C55 C56 C51 -0.3(5) . . . . ?
C52 C51 C56 C55 0.7(4) . . . . ?
P1 C51 C56 C55 -176.5(2) . . . . ?
C66 C61 C62 C63 -1.1(7) . . . . ?
C61 C62 C63 C64 -0.6(8) . . . . ?
C62 C63 C64 C65 1.4(8) . . . . ?
C63 C64 C65 C66 -0.6(7) . . . . ?
C64 C65 C66 C61 -1.1(7) . . . . ?
C62 C61 C66 C65 1.9(7) . . . . ?
C73 C71 C72 C73 -0.1(9) 3_776 . . . ?
C71 C72 C73 C71 0.1(9) . . . 3_776 ?

_refine_diff_density_max         0.947
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_jk418_sq
_database_code_depnum_ccdc_archive 'CCDC 2183597'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C64 H54 N4 P2 Ru2 S4'
_chemical_formula_sum            'C64 H54 N4 P2 Ru2 S4'
_exptl_crystal_recrystallization_method 
'diffusing hexane vapor into a toluene solution'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_diffrn_ambient_temperature      94(2)
_chemical_formula_weight         1271.43

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'
P P 0.2955 0.4335 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_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.
;

_cell_length_a                   34.2817(3)
_cell_length_b                   34.2817(3)
_cell_length_c                   13.16739(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13401.6(2)
_cell_formula_units_Z            9
_cell_measurement_temperature    94(2)
_cell_measurement_reflns_used    27427
_cell_measurement_theta_min      2.6490
_cell_measurement_theta_max      70.2350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             5832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    6.254
_shelx_estimated_absorpt_T_min   0.406
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42303
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.672
_diffrn_reflns_theta_max         67.731
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5382
_reflns_number_gt                4783
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;The unit cell contains highly disordered solvent molecules of hexane and/or
toluene, which were treated as a diffuse contribution to the overall scattering
without specific atom positions by PLATON/SQUEEZE-230318 (Spek, 2015).

Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²+19.8873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5382
_refine_ls_number_parameters     508
_refine_ls_number_restraints     673
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.85840(2) 0.62599(2) 0.64633(2) 0.04219(13) Uani 1 1 d . . . . .
S1 S 0.93265(3) 0.63960(3) 0.61839(7) 0.0546(2) Uani 1 1 d . . . . .
S2 S 0.78665(3) 0.60587(3) 0.69774(6) 0.0441(2) Uani 1 1 d . . . . .
P1 P 0.83687(3) 0.57358(3) 0.52124(7) 0.0481(2) Uani 1 1 d D U . . .
N1 N 0.87549(9) 0.66370(10) 0.7985(2) 0.0456(6) Uani 1 1 d . . . . .
N2 N 0.85662(10) 0.58249(10) 0.7588(2) 0.0468(6) Uani 1 1 d . . . . .
C11 C 0.95102(13) 0.67025(14) 0.8138(3) 0.0595(9) Uani 1 1 d . . . . .
H11A H 0.970859 0.671919 0.870276 0.071 Uiso 1 1 calc R U . . .
H11B H 0.968437 0.697135 0.770538 0.071 Uiso 1 1 calc R U . . .
C12 C 0.91152(12) 0.67208(13) 0.8574(3) 0.0528(8) Uani 1 1 d . . . . .
C13 C 0.91252(15) 0.68126(15) 0.9612(3) 0.0625(10) Uani 1 1 d . . . . .
H13 H 0.939002 0.689619 0.999592 0.075 Uiso 1 1 calc R U . . .
C14 C 0.87529(16) 0.67820(15) 1.0073(3) 0.0629(10) Uani 1 1 d . . . . .
H14 H 0.875352 0.683205 1.078267 0.075 Uiso 1 1 calc R U . . .
C15 C 0.83782(14) 0.66779(13) 0.9499(3) 0.0532(8) Uani 1 1 d . . . . .
H15 H 0.811522 0.664923 0.981070 0.064 Uiso 1 1 calc R U . . .
C16 C 0.83872(12) 0.66149(11) 0.8455(3) 0.0454(7) Uani 1 1 d . . . . .
C17 C 0.79897(11) 0.65137(11) 0.7843(3) 0.0447(7) Uani 1 1 d . . . . .
H17 H 0.772562 0.642475 0.830069 0.054 Uiso 1 1 calc R U . . .
C21 C 0.93882(12) 0.62796(13) 0.7503(3) 0.0537(9) Uani 1 1 d . . . . .
H21 H 0.964049 0.621339 0.755204 0.064 Uiso 1 1 calc R U . . .
C22 C 0.89671(13) 0.58846(13) 0.7928(3) 0.0520(8) Uani 1 1 d . . . . .
C23 C 0.89772(14) 0.56305(13) 0.8736(3) 0.0553(9) Uani 1 1 d . . . . .
H23 H 0.925512 0.566161 0.895754 0.066 Uiso 1 1 calc R U . . .
C24 C 0.85794(15) 0.53311(14) 0.9219(3) 0.0592(9) Uani 1 1 d . . . . .
H24 H 0.857952 0.514665 0.975704 0.071 Uiso 1 1 calc R U . . .
C25 C 0.81829(14) 0.53047(13) 0.8906(3) 0.0550(9) Uani 1 1 d . . . . .
H25 H 0.790960 0.511144 0.925056 0.066 Uiso 1 1 calc R U . . .
C26 C 0.81824(12) 0.55583(12) 0.8093(3) 0.0493(8) Uani 1 1 d . . . . .
C27 C 0.77654(12) 0.55598(12) 0.7733(3) 0.0506(8) Uani 1 1 d . . . . .
H27A H 0.758243 0.553867 0.833406 0.061 Uiso 1 1 calc R U . . .
H27B H 0.758506 0.528670 0.731683 0.061 Uiso 1 1 calc R U . . .
C311 C 0.8570(8) 0.5882(10) 0.3894(8) 0.053(4) Uani 0.57(4) 1 d D U P A 1
C321 C 0.8994(6) 0.6258(7) 0.3712(13) 0.051(3) Uani 0.57(4) 1 d D U P A 1
H321 H 0.917481 0.642935 0.426903 0.061 Uiso 0.57(4) 1 calc R U P A 1
C331 C 0.9155(7) 0.6382(7) 0.2734(13) 0.060(4) Uani 0.57(4) 1 d D U P A 1
H331 H 0.944860 0.662906 0.261747 0.072 Uiso 0.57(4) 1 calc R U P A 1
C341 C 0.8884(8) 0.6145(7) 0.1934(12) 0.062(3) Uani 0.57(4) 1 d D U P A 1
H341 H 0.900092 0.621296 0.126248 0.075 Uiso 0.57(4) 1 calc R U P A 1
C351 C 0.8451(7) 0.5814(8) 0.2089(11) 0.065(3) Uani 0.57(4) 1 d D U P A 1
H351 H 0.825971 0.567375 0.152226 0.078 Uiso 0.57(4) 1 calc R U P A 1
C361 C 0.8282(7) 0.5678(8) 0.3073(12) 0.061(4) Uani 0.57(4) 1 d D U P A 1
H361 H 0.797727 0.545039 0.317865 0.074 Uiso 0.57(4) 1 calc R U P A 1
C312 C 0.8599(10) 0.5935(14) 0.3921(10) 0.051(4) Uani 0.43(4) 1 d D U P A 2
C322 C 0.9065(7) 0.6222(8) 0.3805(14) 0.043(3) Uani 0.43(4) 1 d D U P A 2
H322 H 0.925571 0.629918 0.438206 0.052 Uiso 0.43(4) 1 calc R U P A 2
C332 C 0.9250(7) 0.6394(9) 0.2866(16) 0.049(3) Uani 0.43(4) 1 d D U P A 2
H332 H 0.956239 0.660500 0.281196 0.059 Uiso 0.43(4) 1 calc R U P A 2
C342 C 0.8987(9) 0.6262(9) 0.2013(16) 0.058(4) Uani 0.43(4) 1 d D U P A 2
H342 H 0.911667 0.638175 0.136903 0.070 Uiso 0.43(4) 1 calc R U P A 2
C352 C 0.8538(8) 0.5959(9) 0.2087(14) 0.057(3) Uani 0.43(4) 1 d D U P A 2
H352 H 0.835759 0.586641 0.149117 0.069 Uiso 0.43(4) 1 calc R U P A 2
C362 C 0.8340(8) 0.5781(9) 0.3035(16) 0.054(3) Uani 0.43(4) 1 d D U P A 2
H362 H 0.803012 0.555787 0.307345 0.065 Uiso 0.43(4) 1 calc R U P A 2
C411 C 0.77643(16) 0.53626(17) 0.4910(4) 0.0554(12) Uani 0.876(6) 1 d D U P A 1
C421 C 0.74895(19) 0.55510(19) 0.4838(4) 0.0521(13) Uani 0.876(6) 1 d D U P A 1
H421 H 0.761271 0.586264 0.497826 0.062 Uiso 0.876(6) 1 calc R U P A 1
C431 C 0.7041(2) 0.5298(2) 0.4568(8) 0.0695(15) Uani 0.876(6) 1 d D U P A 1
H431 H 0.685837 0.543301 0.453866 0.083 Uiso 0.876(6) 1 calc R U P A 1
C441 C 0.6859(2) 0.4843(2) 0.4340(7) 0.104(2) Uani 0.876(6) 1 d D U P A 1
H441 H 0.655164 0.466579 0.414911 0.124 Uiso 0.876(6) 1 calc R U P A 1
C451 C 0.7131(2) 0.4651(2) 0.4393(6) 0.109(2) Uani 0.876(6) 1 d D U P A 1
H451 H 0.700969 0.434108 0.423917 0.131 Uiso 0.876(6) 1 calc R U P A 1
C461 C 0.7583(2) 0.49118(17) 0.4672(5) 0.0800(16) Uani 0.876(6) 1 d D U P A 1
H461 H 0.776738 0.477805 0.469857 0.096 Uiso 0.876(6) 1 calc R U P A 1
C412 C 0.7753(5) 0.5366(9) 0.5171(19) 0.055(6) Uani 0.124(6) 1 d D U P A 2
C422 C 0.7509(13) 0.5520(12) 0.463(3) 0.065(7) Uani 0.124(6) 1 d D U P A 2
H422 H 0.766193 0.580437 0.430408 0.078 Uiso 0.124(6) 1 calc R U P A 2
C432 C 0.7045(13) 0.5264(15) 0.457(5) 0.075(8) Uani 0.124(6) 1 d D U P A 2
H432 H 0.687818 0.536800 0.420260 0.090 Uiso 0.124(6) 1 calc R U P A 2
C442 C 0.6830(10) 0.4855(12) 0.506(3) 0.090(7) Uani 0.124(6) 1 d D U P A 2
H442 H 0.651111 0.468248 0.503379 0.108 Uiso 0.124(6) 1 calc R U P A 2
C452 C 0.7059(9) 0.4687(10) 0.559(3) 0.095(7) Uani 0.124(6) 1 d D U P A 2
H452 H 0.690229 0.440180 0.592023 0.114 Uiso 0.124(6) 1 calc R U P A 2
C462 C 0.7530(9) 0.4945(10) 0.564(3) 0.072(6) Uani 0.124(6) 1 d D U P A 2
H462 H 0.769686 0.483357 0.598844 0.086 Uiso 0.124(6) 1 calc R U P A 2
C511 C 0.8553(6) 0.5328(5) 0.5504(15) 0.052(3) Uani 0.656(19) 1 d D U P A 1
C521 C 0.8297(9) 0.5001(9) 0.623(2) 0.059(3) Uani 0.656(19) 1 d D U P A 1
H521 H 0.801975 0.496949 0.645411 0.071 Uiso 0.656(19) 1 calc R U P A 1
C531 C 0.8445(4) 0.4720(4) 0.6625(9) 0.058(3) Uani 0.656(19) 1 d D U P A 1
H531 H 0.827751 0.450464 0.713549 0.069 Uiso 0.656(19) 1 calc R U P A 1
C541 C 0.8844(4) 0.4763(3) 0.6254(8) 0.063(2) Uani 0.656(19) 1 d D U P A 1
H541 H 0.894311 0.456603 0.649382 0.076 Uiso 0.656(19) 1 calc R U P A 1
C551 C 0.9089(4) 0.5076(4) 0.5568(9) 0.075(3) Uani 0.656(19) 1 d D U P A 1
H551 H 0.936766 0.510637 0.535188 0.090 Uiso 0.656(19) 1 calc R U P A 1
C561 C 0.8948(4) 0.5359(3) 0.5159(8) 0.064(2) Uani 0.656(19) 1 d D U P A 1
H561 H 0.912225 0.557199 0.464959 0.076 Uiso 0.656(19) 1 calc R U P A 1
C512 C 0.8496(13) 0.5285(11) 0.548(3) 0.056(5) Uani 0.344(19) 1 d D U P A 2
C522 C 0.8288(17) 0.4987(18) 0.629(4) 0.061(6) Uani 0.344(19) 1 d D U P A 2
H522 H 0.808187 0.502025 0.671598 0.073 Uiso 0.344(19) 1 calc R U P A 2
C532 C 0.8382(9) 0.4643(9) 0.649(2) 0.071(5) Uani 0.344(19) 1 d D U P A 2
H532 H 0.821201 0.441470 0.696939 0.085 Uiso 0.344(19) 1 calc R U P A 2
C542 C 0.8731(8) 0.4642(7) 0.5952(17) 0.074(4) Uani 0.344(19) 1 d D U P A 2
H542 H 0.883447 0.444304 0.615184 0.088 Uiso 0.344(19) 1 calc R U P A 2
C552 C 0.8925(8) 0.4918(7) 0.5159(16) 0.077(4) Uani 0.344(19) 1 d D U P A 2
H552 H 0.914929 0.489780 0.477419 0.092 Uiso 0.344(19) 1 calc R U P A 2
C562 C 0.8800(8) 0.5234(7) 0.4896(17) 0.074(4) Uani 0.344(19) 1 d D U P A 2
H562 H 0.892501 0.541472 0.430778 0.089 Uiso 0.344(19) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.080(3) . ?
Ru1 C17 2.194(3) 13_666 ?
Ru1 P1 2.2713(10) . ?
Ru1 N1 2.297(3) . ?
Ru1 S2 2.2996(8) . ?
Ru1 S1 2.3758(9) . ?
S1 C21 1.818(4) . ?
S2 C17 1.803(4) . ?
S2 C27 1.855(3) . ?
P1 C511 1.839(7) . ?
P1 C512 1.840(13) . ?
P1 C412 1.841(15) . ?
P1 C311 1.842(9) . ?
P1 C411 1.854(5) . ?
P1 C312 1.855(11) . ?
N1 C12 1.362(4) . ?
N1 C16 1.372(5) . ?
N2 C26 1.344(4) . ?
N2 C22 1.360(5) . ?
C11 C12 1.501(6) . ?
C11 C21 1.539(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.398(6) . ?
C13 C14 1.369(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.468(5) . ?
C17 H17 1.0000 . ?
C21 C22 1.509(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.386(5) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.508(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C311 C361 1.394(10) . ?
C311 C321 1.399(12) . ?
C321 C331 1.382(11) . ?
C321 H321 0.9500 . ?
C331 C341 1.369(12) . ?
C331 H331 0.9500 . ?
C341 C351 1.362(12) . ?
C341 H341 0.9500 . ?
C351 C361 1.400(11) . ?
C351 H351 0.9500 . ?
C361 H361 0.9500 . ?
C312 C362 1.401(12) . ?
C312 C322 1.404(14) . ?
C322 C332 1.379(12) . ?
C322 H322 0.9500 . ?
C332 C342 1.369(13) . ?
C332 H332 0.9500 . ?
C342 C352 1.362(13) . ?
C342 H342 0.9500 . ?
C352 C362 1.406(13) . ?
C352 H352 0.9500 . ?
C362 H362 0.9500 . ?
C411 C461 1.383(7) . ?
C411 C421 1.386(6) . ?
C421 C431 1.380(6) . ?
C421 H421 0.9500 . ?
C431 C441 1.392(9) . ?
C431 H431 0.9500 . ?
C441 C451 1.385(9) . ?
C441 H441 0.9500 . ?
C451 C461 1.395(7) . ?
C451 H451 0.9500 . ?
C461 H461 0.9500 . ?
C412 C422 1.387(16) . ?
C412 C462 1.393(16) . ?
C422 C432 1.381(16) . ?
C422 H422 0.9500 . ?
C432 C442 1.373(17) . ?
C432 H432 0.9500 . ?
C442 C452 1.375(17) . ?
C442 H442 0.9500 . ?
C452 C462 1.401(16) . ?
C452 H452 0.9500 . ?
C462 H462 0.9500 . ?
C511 C561 1.382(10) . ?
C511 C521 1.399(10) . ?
C521 C531 1.395(11) . ?
C521 H521 0.9500 . ?
C531 C541 1.387(9) . ?
C531 H531 0.9500 . ?
C541 C551 1.331(9) . ?
C541 H541 0.9500 . ?
C551 C561 1.391(9) . ?
C551 H551 0.9500 . ?
C561 H561 0.9500 . ?
C512 C562 1.376(16) . ?
C512 C522 1.402(15) . ?
C522 C532 1.392(17) . ?
C522 H522 0.9500 . ?
C532 C542 1.390(15) . ?
C532 H532 0.9500 . ?
C542 C552 1.340(14) . ?
C542 H542 0.9500 . ?
C552 C562 1.393(15) . ?
C552 H552 0.9500 . ?
C562 H562 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
N2 Ru1 C17 169.04(12) . 13_666 ?
N2 Ru1 P1 93.88(9) . . ?
C17 Ru1 P1 96.67(9) 13_666 . ?
N2 Ru1 N1 71.95(11) . . ?
C17 Ru1 N1 97.62(12) 13_666 . ?
P1 Ru1 N1 165.61(7) . . ?
N2 Ru1 S2 86.10(8) . . ?
C17 Ru1 S2 95.74(9) 13_666 . ?
P1 Ru1 S2 95.76(3) . . ?
N1 Ru1 S2 81.12(7) . . ?
N2 Ru1 S1 84.00(8) . . ?
C17 Ru1 S1 93.72(9) 13_666 . ?
P1 Ru1 S1 86.31(4) . . ?
N1 Ru1 S1 94.46(8) . . ?
S2 Ru1 S1 170.00(3) . . ?
C21 S1 Ru1 92.28(12) . . ?
C17 S2 C27 108.29(17) . . ?
C17 S2 Ru1 100.01(11) . . ?
C27 S2 Ru1 96.49(12) . . ?
C512 P1 C412 95.7(17) . . ?
C511 P1 C311 100.3(15) . . ?
C511 P1 C411 102.1(7) . . ?
C311 P1 C411 97.1(7) . . ?
C512 P1 C312 104(2) . . ?
C412 P1 C312 110.9(12) . . ?
C511 P1 Ru1 110.5(7) . . ?
C512 P1 Ru1 113.9(16) . . ?
C412 P1 Ru1 112.0(6) . . ?
C311 P1 Ru1 122.6(9) . . ?
C411 P1 Ru1 120.70(18) . . ?
C312 P1 Ru1 117.6(12) . . ?
C12 N1 C16 117.8(3) . . ?
C12 N1 Ru1 124.4(2) . . ?
C16 N1 Ru1 113.2(2) . . ?
C26 N2 C22 120.7(3) . . ?
C26 N2 Ru1 120.5(2) . . ?
C22 N2 Ru1 117.5(2) . . ?
C12 C11 C21 114.9(3) . . ?
C12 C11 H11A 108.5 . . ?
C21 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C21 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N1 C12 C13 121.4(4) . . ?
N1 C12 C11 121.0(3) . . ?
C13 C12 C11 117.5(3) . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N1 C16 C15 121.8(3) . . ?
N1 C16 C17 118.9(3) . . ?
C15 C16 C17 119.2(3) . . ?
C16 C17 S2 109.9(2) . . ?
C16 C17 Ru1 113.7(2) . 13_666 ?
S2 C17 Ru1 104.87(16) . 13_666 ?
C16 C17 H17 109.4 . . ?
S2 C17 H17 109.4 . . ?
Ru1 C17 H17 109.4 13_666 . ?
C22 C21 C11 109.3(3) . . ?
C22 C21 S1 112.8(3) . . ?
C11 C21 S1 108.6(3) . . ?
C22 C21 H21 108.7 . . ?
C11 C21 H21 108.7 . . ?
S1 C21 H21 108.7 . . ?
N2 C22 C23 120.0(3) . . ?
N2 C22 C21 117.0(3) . . ?
C23 C22 C21 122.4(3) . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
N2 C26 C25 120.2(3) . . ?
N2 C26 C27 116.7(3) . . ?
C25 C26 C27 123.1(3) . . ?
C26 C27 S2 115.5(2) . . ?
C26 C27 H27A 108.4 . . ?
S2 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
S2 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C361 C311 C321 118.6(10) . . ?
C361 C311 P1 121.3(12) . . ?
C321 C311 P1 119.2(12) . . ?
C331 C321 C311 120.9(12) . . ?
C331 C321 H321 119.5 . . ?
C311 C321 H321 119.5 . . ?
C341 C331 C321 119.2(11) . . ?
C341 C331 H331 120.4 . . ?
C321 C331 H331 120.4 . . ?
C351 C341 C331 120.8(11) . . ?
C351 C341 H341 119.6 . . ?
C331 C341 H341 119.6 . . ?
C341 C351 C361 121.0(11) . . ?
C341 C351 H351 119.5 . . ?
C361 C351 H351 119.5 . . ?
C311 C361 C351 118.6(11) . . ?
C311 C361 H361 120.7 . . ?
C351 C361 H361 120.7 . . ?
C362 C312 C322 117.3(12) . . ?
C362 C312 P1 123.6(15) . . ?
C322 C312 P1 118.9(15) . . ?
C332 C322 C312 121.1(12) . . ?
C332 C322 H322 119.5 . . ?
C312 C322 H322 119.5 . . ?
C342 C332 C322 120.6(13) . . ?
C342 C332 H332 119.7 . . ?
C322 C332 H332 119.7 . . ?
C352 C342 C332 119.9(13) . . ?
C352 C342 H342 120.0 . . ?
C332 C342 H342 120.0 . . ?
C342 C352 C362 120.8(13) . . ?
C342 C352 H352 119.6 . . ?
C362 C352 H352 119.6 . . ?
C312 C362 C352 119.9(12) . . ?
C312 C362 H362 120.1 . . ?
C352 C362 H362 120.1 . . ?
C461 C411 C421 118.3(5) . . ?
C461 C411 P1 122.9(4) . . ?
C421 C411 P1 118.6(4) . . ?
C431 C421 C411 121.7(5) . . ?
C431 C421 H421 119.1 . . ?
C411 C421 H421 119.1 . . ?
C421 C431 C441 119.7(6) . . ?
C421 C431 H431 120.1 . . ?
C441 C431 H431 120.1 . . ?
C451 C441 C431 119.2(6) . . ?
C451 C441 H441 120.4 . . ?
C431 C441 H441 120.4 . . ?
C441 C451 C461 120.3(5) . . ?
C441 C451 H451 119.8 . . ?
C461 C451 H451 119.8 . . ?
C411 C461 C451 120.7(5) . . ?
C411 C461 H461 119.7 . . ?
C451 C461 H461 119.7 . . ?
C422 C412 C462 119.8(17) . . ?
C422 C412 P1 117(2) . . ?
C462 C412 P1 123(2) . . ?
C432 C422 C412 121(2) . . ?
C432 C422 H422 119.7 . . ?
C412 C422 H422 119.7 . . ?
C442 C432 C422 119(2) . . ?
C442 C432 H432 120.6 . . ?
C422 C432 H432 120.6 . . ?
C432 C442 C452 122.6(19) . . ?
C432 C442 H442 118.7 . . ?
C452 C442 H442 118.7 . . ?
C442 C452 C462 118.4(19) . . ?
C442 C452 H452 120.8 . . ?
C462 C452 H452 120.8 . . ?
C412 C462 C452 119.9(18) . . ?
C412 C462 H462 120.1 . . ?
C452 C462 H462 120.1 . . ?
C561 C511 C521 118.9(8) . . ?
C561 C511 P1 124.7(8) . . ?
C521 C511 P1 115.9(8) . . ?
C531 C521 C511 120.8(11) . . ?
C531 C521 H521 119.6 . . ?
C511 C521 H521 119.6 . . ?
C541 C531 C521 118.2(8) . . ?
C541 C531 H531 120.9 . . ?
C521 C531 H531 120.9 . . ?
C551 C541 C531 121.2(8) . . ?
C551 C541 H541 119.4 . . ?
C531 C541 H541 119.4 . . ?
C541 C551 C561 121.6(7) . . ?
C541 C551 H551 119.2 . . ?
C561 C551 H551 119.2 . . ?
C511 C561 C551 119.3(7) . . ?
C511 C561 H561 120.4 . . ?
C551 C561 H561 120.4 . . ?
C562 C512 C522 118.5(14) . . ?
C562 C512 P1 120.8(16) . . ?
C522 C512 P1 120.7(18) . . ?
C532 C522 C512 120.4(19) . . ?
C532 C522 H522 119.8 . . ?
C512 C522 H522 119.8 . . ?
C542 C532 C522 118.3(16) . . ?
C542 C532 H532 120.8 . . ?
C522 C532 H532 120.8 . . ?
C552 C542 C532 121.2(15) . . ?
C552 C542 H542 119.4 . . ?
C532 C542 H542 119.4 . . ?
C542 C552 C562 120.2(14) . . ?
C542 C552 H552 119.9 . . ?
C562 C552 H552 119.9 . . ?
C512 C562 C552 120.4(13) . . ?
C512 C562 H562 119.8 . . ?
C552 C562 H562 119.8 . . ?

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
C16 N1 C12 C13 -4.4(5) . . . . ?
Ru1 N1 C12 C13 -158.6(3) . . . . ?
C16 N1 C12 C11 173.6(3) . . . . ?
Ru1 N1 C12 C11 19.4(5) . . . . ?
C21 C11 C12 N1 -48.4(5) . . . . ?
C21 C11 C12 C13 129.6(4) . . . . ?
N1 C12 C13 C14 5.6(6) . . . . ?
C11 C12 C13 C14 -172.4(4) . . . . ?
C12 C13 C14 C15 -2.5(6) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C12 N1 C16 C15 0.4(5) . . . . ?
Ru1 N1 C16 C15 157.4(3) . . . . ?
C12 N1 C16 C17 -178.5(3) . . . . ?
Ru1 N1 C16 C17 -21.5(4) . . . . ?
C14 C15 C16 N1 2.5(5) . . . . ?
C14 C15 C16 C17 -178.7(3) . . . . ?
N1 C16 C17 S2 44.2(4) . . . . ?
C15 C16 C17 S2 -134.7(3) . . . . ?
N1 C16 C17 Ru1 -73.0(3) . . . 13_666 ?
C15 C16 C17 Ru1 108.1(3) . . . 13_666 ?
C27 S2 C17 C16 59.0(3) . . . . ?
Ru1 S2 C17 C16 -41.3(2) . . . . ?
C27 S2 C17 Ru1 -178.42(14) . . . 13_666 ?
Ru1 S2 C17 Ru1 81.26(13) . . . 13_666 ?
C12 C11 C21 C22 -32.4(4) . . . . ?
C12 C11 C21 S1 91.0(3) . . . . ?
Ru1 S1 C21 C22 40.6(3) . . . . ?
Ru1 S1 C21 C11 -80.8(2) . . . . ?
C26 N2 C22 C23 7.4(5) . . . . ?
Ru1 N2 C22 C23 174.5(3) . . . . ?
C26 N2 C22 C21 -163.4(3) . . . . ?
Ru1 N2 C22 C21 3.6(4) . . . . ?
C11 C21 C22 N2 86.5(4) . . . . ?
S1 C21 C22 N2 -34.4(4) . . . . ?
C11 C21 C22 C23 -84.0(4) . . . . ?
S1 C21 C22 C23 155.0(3) . . . . ?
N2 C22 C23 C24 -2.8(6) . . . . ?
C21 C22 C23 C24 167.5(4) . . . . ?
C22 C23 C24 C25 -2.3(6) . . . . ?
C23 C24 C25 C26 3.0(6) . . . . ?
C22 N2 C26 C25 -6.7(5) . . . . ?
Ru1 N2 C26 C25 -173.4(3) . . . . ?
C22 N2 C26 C27 172.5(3) . . . . ?
Ru1 N2 C26 C27 5.8(4) . . . . ?
C24 C25 C26 N2 1.5(6) . . . . ?
C24 C25 C26 C27 -177.7(4) . . . . ?
N2 C26 C27 S2 -20.7(4) . . . . ?
C25 C26 C27 S2 158.4(3) . . . . ?
C17 S2 C27 C26 -80.4(3) . . . . ?
Ru1 S2 C27 C26 22.4(3) . . . . ?
C511 P1 C311 C361 98(3) . . . . ?
C411 P1 C311 C361 -6(3) . . . . ?
Ru1 P1 C311 C361 -140(2) . . . . ?
C511 P1 C311 C321 -94(3) . . . . ?
C411 P1 C311 C321 163(3) . . . . ?
Ru1 P1 C311 C321 29(4) . . . . ?
C361 C311 C321 C331 -10(4) . . . . ?
P1 C311 C321 C331 -179.1(19) . . . . ?
C311 C321 C331 C341 3(3) . . . . ?
C321 C331 C341 C351 5(3) . . . . ?
C331 C341 C351 C361 -6(3) . . . . ?
C321 C311 C361 C351 9(4) . . . . ?
P1 C311 C361 C351 178(2) . . . . ?
C341 C351 C361 C311 -1(3) . . . . ?
C512 P1 C312 C362 96(4) . . . . ?
C412 P1 C312 C362 -6(4) . . . . ?
Ru1 P1 C312 C362 -137(3) . . . . ?
C512 P1 C312 C322 -78(4) . . . . ?
C412 P1 C312 C322 180(3) . . . . ?
Ru1 P1 C312 C322 49(4) . . . . ?
C362 C312 C322 C332 9(6) . . . . ?
P1 C312 C322 C332 -177(2) . . . . ?
C312 C322 C332 C342 -5(4) . . . . ?
C322 C332 C342 C352 0(4) . . . . ?
C332 C342 C352 C362 1(3) . . . . ?
C322 C312 C362 C352 -8(5) . . . . ?
P1 C312 C362 C352 178(3) . . . . ?
C342 C352 C362 C312 3(4) . . . . ?
C511 P1 C411 C461 -17.6(8) . . . . ?
C311 P1 C411 C461 84.6(14) . . . . ?
Ru1 P1 C411 C461 -140.6(5) . . . . ?
C511 P1 C411 C421 167.9(7) . . . . ?
C311 P1 C411 C421 -89.9(14) . . . . ?
Ru1 P1 C411 C421 44.8(5) . . . . ?
C461 C411 C421 C431 2.0(9) . . . . ?
P1 C411 C421 C431 176.9(5) . . . . ?
C411 C421 C431 C441 -1.4(12) . . . . ?
C421 C431 C441 C451 0.4(14) . . . . ?
C431 C441 C451 C461 -0.1(14) . . . . ?
C421 C411 C461 C451 -1.7(10) . . . . ?
P1 C411 C461 C451 -176.3(6) . . . . ?
C441 C451 C461 C411 0.7(13) . . . . ?
C512 P1 C412 C422 -157(2) . . . . ?
C312 P1 C412 C422 -49(3) . . . . ?
Ru1 P1 C412 C422 84(2) . . . . ?
C512 P1 C412 C462 22(2) . . . . ?
C312 P1 C412 C462 130(3) . . . . ?
Ru1 P1 C412 C462 -96(2) . . . . ?
C462 C412 C422 C432 1(3) . . . . ?
P1 C412 C422 C432 -179(2) . . . . ?
C412 C422 C432 C442 1(5) . . . . ?
C422 C432 C442 C452 -1(6) . . . . ?
C432 C442 C452 C462 0(6) . . . . ?
C422 C412 C462 C452 -2(3) . . . . ?
P1 C412 C462 C452 179(2) . . . . ?
C442 C452 C462 C412 1(5) . . . . ?
C311 P1 C511 C561 36.4(19) . . . . ?
C411 P1 C511 C561 136.0(16) . . . . ?
Ru1 P1 C511 C561 -94.4(17) . . . . ?
C311 P1 C511 C521 -152(2) . . . . ?
C411 P1 C511 C521 -53(2) . . . . ?
Ru1 P1 C511 C521 77(2) . . . . ?
C561 C511 C521 C531 2(4) . . . . ?
P1 C511 C521 C531 -170(2) . . . . ?
C511 C521 C531 C541 -2(4) . . . . ?
C521 C531 C541 C551 3(2) . . . . ?
C531 C541 C551 C561 -2.9(15) . . . . ?
C521 C511 C561 C551 -2(3) . . . . ?
P1 C511 C561 C551 169.0(12) . . . . ?
C541 C551 C561 C511 2.7(17) . . . . ?
C412 P1 C512 C562 128(4) . . . . ?
C312 P1 C512 C562 15(4) . . . . ?
Ru1 P1 C512 C562 -115(3) . . . . ?
C412 P1 C512 C522 -53(5) . . . . ?
C312 P1 C512 C522 -166(5) . . . . ?
Ru1 P1 C512 C522 65(5) . . . . ?
C562 C512 C522 C532 -1(9) . . . . ?
P1 C512 C522 C532 179(4) . . . . ?
C512 C522 C532 C542 9(8) . . . . ?
C522 C532 C542 C552 -11(5) . . . . ?
C532 C542 C552 C562 4(3) . . . . ?
C522 C512 C562 C552 -5(6) . . . . ?
P1 C512 C562 C552 174(2) . . . . ?
C542 C552 C562 C512 4(4) . . . . ?

_refine_diff_density_max         0.997
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.109




####################################################################### 
# 
# 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_jk397
_database_code_depnum_ccdc_archive 'CCDC 2183592'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C16 H20 Cl N2 O Ru S3 1+, Cl 1-, C H4 O'
_chemical_formula_sum            'C17 H24 Cl2 N2 O2 Ru S3'
_exptl_crystal_recrystallization_method 
'vapor diffusion of diethyl ether into a DCM-methanol solution'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         556.53

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_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.
;

_cell_length_a                   13.2578(2)
_cell_length_b                   15.5195(2)
_cell_length_c                   10.17680(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.6059(14)
_cell_angle_gamma                90
_cell_volume                     2089.77(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    30668
_cell_measurement_theta_min      2.7940
_cell_measurement_theta_max      32.3870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.322
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65478
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.397
_diffrn_reflns_theta_max         32.266
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7041
_reflns_number_gt                6445
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+1.2730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7041
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0486
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.79315(2) 0.42180(2) 0.20514(2) 0.00771(3) Uani 1 1 d . . . . .
Cl1 Cl 0.79886(2) 0.39437(2) -0.02930(3) 0.01276(5) Uani 1 1 d . . . . .
Cl2 Cl 0.29801(2) 0.29446(2) 0.18003(3) 0.01612(6) Uani 1 1 d . . . . .
S1 S 0.86707(2) 0.55652(2) 0.18931(3) 0.01123(5) Uani 1 1 d . . . . .
S2 S 0.69009(2) 0.30562(2) 0.24680(3) 0.01063(5) Uani 1 1 d . . . . .
S3 S 0.93969(2) 0.35103(2) 0.24914(3) 0.01209(6) Uani 1 1 d . . . . .
O3 O 0.98205(7) 0.35325(7) 0.38754(9) 0.01894(19) Uani 1 1 d . . . . .
N1 N 0.65764(7) 0.48864(6) 0.17023(9) 0.00915(17) Uani 1 1 d . . . . .
N2 N 0.78074(7) 0.45186(6) 0.39955(10) 0.00937(17) Uani 1 1 d . . . . .
C11 C 0.75748(10) 0.61674(8) 0.12467(13) 0.0147(2) Uani 1 1 d . . . . .
H11A H 0.758567 0.674416 0.166276 0.018 Uiso 1 1 calc R U . . .
H11B H 0.762668 0.625090 0.028885 0.018 Uiso 1 1 calc R U . . .
C12 C 0.65844(9) 0.57459(7) 0.14667(12) 0.0110(2) Uani 1 1 d . . . . .
C13 C 0.56945(10) 0.62243(8) 0.13562(12) 0.0143(2) Uani 1 1 d . . . . .
H13 H 0.571444 0.682756 0.120160 0.017 Uiso 1 1 calc R U . . .
C14 C 0.47770(10) 0.58078(8) 0.14750(12) 0.0149(2) Uani 1 1 d . . . . .
H14 H 0.416208 0.612354 0.140159 0.018 Uiso 1 1 calc R U . . .
C15 C 0.47675(9) 0.49253(8) 0.17020(12) 0.0136(2) Uani 1 1 d . . . . .
H15 H 0.414670 0.462969 0.178046 0.016 Uiso 1 1 calc R U . . .
C16 C 0.56802(9) 0.44803(7) 0.18130(11) 0.0105(2) Uani 1 1 d . . . . .
C17 C 0.56856(9) 0.35180(7) 0.19381(12) 0.0129(2) Uani 1 1 d . . . . .
H17A H 0.546195 0.326596 0.107470 0.016 Uiso 1 1 calc R U . . .
H17B H 0.518664 0.334960 0.257503 0.016 Uiso 1 1 calc R U . . .
C21 C 0.87458(11) 0.58585(8) 0.36279(13) 0.0173(2) Uani 1 1 d . . . . .
H21A H 0.946504 0.585805 0.395470 0.021 Uiso 1 1 calc R U . . .
H21B H 0.848846 0.645352 0.371143 0.021 Uiso 1 1 calc R U . . .
C22 C 0.81685(9) 0.52778(8) 0.44916(12) 0.0115(2) Uani 1 1 d . . . . .
C23 C 0.80523(9) 0.55171(8) 0.57869(12) 0.0139(2) Uani 1 1 d . . . . .
H23 H 0.830620 0.605467 0.610833 0.017 Uiso 1 1 calc R U . . .
C24 C 0.75628(9) 0.49657(8) 0.66078(12) 0.0148(2) Uani 1 1 d . . . . .
H24 H 0.749077 0.511326 0.750302 0.018 Uiso 1 1 calc R U . . .
C25 C 0.71800(10) 0.41948(8) 0.61007(12) 0.0143(2) Uani 1 1 d . . . . .
H25 H 0.683242 0.381165 0.664292 0.017 Uiso 1 1 calc R U . . .
C26 C 0.73085(9) 0.39863(7) 0.47916(12) 0.0108(2) Uani 1 1 d . . . . .
C27 C 0.69427(9) 0.31346(7) 0.42531(12) 0.0128(2) Uani 1 1 d . . . . .
H27A H 0.625606 0.302740 0.454711 0.015 Uiso 1 1 calc R U . . .
H27B H 0.739083 0.267545 0.463112 0.015 Uiso 1 1 calc R U . . .
C31 C 1.03508(10) 0.38485(10) 0.14368(14) 0.0214(3) Uani 1 1 d . . . . .
H31A H 1.052282 0.445288 0.161759 0.032 Uiso 1 1 calc R U . . .
H31B H 1.009781 0.378765 0.051583 0.032 Uiso 1 1 calc R U . . .
H31C H 1.095456 0.349029 0.159914 0.032 Uiso 1 1 calc R U . . .
C32 C 0.93345(11) 0.23958(9) 0.20429(15) 0.0215(3) Uani 1 1 d . . . . .
H32A H 0.999466 0.212614 0.224342 0.032 Uiso 1 1 calc R U . . .
H32B H 0.915065 0.234459 0.109830 0.032 Uiso 1 1 calc R U . . .
H32C H 0.882396 0.210641 0.254139 0.032 Uiso 1 1 calc R U . . .
O1 O 0.47514(8) 0.19374(6) 0.05821(10) 0.01896(19) Uani 1 1 d . . . . .
H1 H 0.4277(17) 0.2182(14) 0.084(2) 0.036(6) Uiso 1 1 d . . . . .
C1 C 0.43926(11) 0.11391(8) 0.00602(13) 0.0182(2) Uani 1 1 d . . . . .
H1A H 0.392876 0.124427 -0.071126 0.027 Uiso 1 1 calc R U . . .
H1B H 0.403609 0.082912 0.073021 0.027 Uiso 1 1 calc R U . . .
H1C H 0.496506 0.079237 -0.019911 0.027 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 2.0495(10) . ?
Ru1 N1 2.0856(10) . ?
Ru1 S3 2.2521(3) . ?
Ru1 S2 2.3173(3) . ?
Ru1 S1 2.3190(3) . ?
Ru1 Cl1 2.4293(3) . ?
S1 C11 1.8158(13) . ?
S1 C21 1.8198(13) . ?
S2 C17 1.8140(12) . ?
S2 C27 1.8181(12) . ?
S3 O3 1.4834(10) . ?
S3 C31 1.7882(13) . ?
S3 C32 1.7893(14) . ?
N1 C12 1.3553(14) . ?
N1 C16 1.3559(15) . ?
N2 C22 1.3571(15) . ?
N2 C26 1.3579(15) . ?
C11 C12 1.4964(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3926(16) . ?
C13 C14 1.3894(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3892(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3916(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.4990(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.5017(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3875(17) . ?
C23 C24 1.3855(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.3864(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.3918(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.4998(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1 C1 1.4183(15) . ?
O1 H1 0.79(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
N2 Ru1 N1 86.02(4) . . ?
N2 Ru1 S3 92.27(3) . . ?
N1 Ru1 S3 178.28(3) . . ?
N2 Ru1 S2 85.21(3) . . ?
N1 Ru1 S2 84.65(3) . . ?
S3 Ru1 S2 95.473(11) . . ?
N2 Ru1 S1 85.51(3) . . ?
N1 Ru1 S1 84.43(3) . . ?
S3 Ru1 S1 95.191(11) . . ?
S2 Ru1 S1 166.116(11) . . ?
N2 Ru1 Cl1 175.81(3) . . ?
N1 Ru1 Cl1 89.98(3) . . ?
S3 Ru1 Cl1 91.724(11) . . ?
S2 Ru1 Cl1 95.653(10) . . ?
S1 Ru1 Cl1 92.887(10) . . ?
C11 S1 C21 102.50(6) . . ?
C11 S1 Ru1 99.04(4) . . ?
C21 S1 Ru1 98.96(4) . . ?
C17 S2 C27 103.96(6) . . ?
C17 S2 Ru1 99.27(4) . . ?
C27 S2 Ru1 98.60(4) . . ?
O3 S3 C31 108.86(6) . . ?
O3 S3 C32 105.86(6) . . ?
C31 S3 C32 98.84(7) . . ?
O3 S3 Ru1 116.60(4) . . ?
C31 S3 Ru1 111.80(5) . . ?
C32 S3 Ru1 113.28(5) . . ?
C12 N1 C16 119.26(10) . . ?
C12 N1 Ru1 120.23(8) . . ?
C16 N1 Ru1 120.31(8) . . ?
C22 N2 C26 118.68(10) . . ?
C22 N2 Ru1 120.59(8) . . ?
C26 N2 Ru1 120.61(8) . . ?
C12 C11 S1 114.23(8) . . ?
C12 C11 H11A 108.7 . . ?
S1 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
S1 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N1 C12 C13 121.54(11) . . ?
N1 C12 C11 118.25(10) . . ?
C13 C12 C11 120.12(10) . . ?
C14 C13 C12 119.13(11) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 119.35(11) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.07(11) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N1 C16 C15 121.64(11) . . ?
N1 C16 C17 118.07(10) . . ?
C15 C16 C17 120.06(11) . . ?
C16 C17 S2 114.73(8) . . ?
C16 C17 H17A 108.6 . . ?
S2 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
S2 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C22 C21 S1 114.77(8) . . ?
C22 C21 H21A 108.6 . . ?
S1 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
S1 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
N2 C22 C23 121.88(11) . . ?
N2 C22 C21 118.96(10) . . ?
C23 C22 C21 119.12(11) . . ?
C24 C23 C22 119.46(11) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 118.87(11) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C26 119.54(11) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N2 C26 C25 121.55(11) . . ?
N2 C26 C27 118.46(10) . . ?
C25 C26 C27 119.90(10) . . ?
C26 C27 S2 114.39(8) . . ?
C26 C27 H27A 108.7 . . ?
S2 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
S2 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
S3 C31 H31A 109.5 . . ?
S3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S3 C32 H32A 109.5 . . ?
S3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 O1 H1 106.8(16) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
C21 S1 C11 C12 -81.62(10) . . . . ?
Ru1 S1 C11 C12 19.73(9) . . . . ?
C16 N1 C12 C13 1.03(17) . . . . ?
Ru1 N1 C12 C13 -173.73(9) . . . . ?
C16 N1 C12 C11 -175.42(10) . . . . ?
Ru1 N1 C12 C11 9.82(14) . . . . ?
S1 C11 C12 N1 -20.99(15) . . . . ?
S1 C11 C12 C13 162.50(9) . . . . ?
N1 C12 C13 C14 -0.78(18) . . . . ?
C11 C12 C13 C14 175.61(11) . . . . ?
C12 C13 C14 C15 0.06(18) . . . . ?
C13 C14 C15 C16 0.38(18) . . . . ?
C12 N1 C16 C15 -0.56(17) . . . . ?
Ru1 N1 C16 C15 174.19(9) . . . . ?
C12 N1 C16 C17 173.98(10) . . . . ?
Ru1 N1 C16 C17 -11.27(14) . . . . ?
C14 C15 C16 N1 -0.14(18) . . . . ?
C14 C15 C16 C17 -174.57(11) . . . . ?
N1 C16 C17 S2 19.58(14) . . . . ?
C15 C16 C17 S2 -165.78(9) . . . . ?
C27 S2 C17 C16 84.59(10) . . . . ?
Ru1 S2 C17 C16 -16.75(9) . . . . ?
C11 S1 C21 C22 90.30(11) . . . . ?
Ru1 S1 C21 C22 -11.12(10) . . . . ?
C26 N2 C22 C23 0.80(17) . . . . ?
Ru1 N2 C22 C23 176.84(9) . . . . ?
C26 N2 C22 C21 178.34(11) . . . . ?
Ru1 N2 C22 C21 -5.61(15) . . . . ?
S1 C21 C22 N2 11.94(16) . . . . ?
S1 C21 C22 C23 -170.44(10) . . . . ?
N2 C22 C23 C24 0.62(18) . . . . ?
C21 C22 C23 C24 -176.92(12) . . . . ?
C22 C23 C24 C25 -1.50(18) . . . . ?
C23 C24 C25 C26 1.00(19) . . . . ?
C22 N2 C26 C25 -1.32(17) . . . . ?
Ru1 N2 C26 C25 -177.36(9) . . . . ?
C22 N2 C26 C27 -177.89(10) . . . . ?
Ru1 N2 C26 C27 6.06(14) . . . . ?
C24 C25 C26 N2 0.43(18) . . . . ?
C24 C25 C26 C27 176.95(11) . . . . ?
N2 C26 C27 S2 -16.69(14) . . . . ?
C25 C26 C27 S2 166.68(9) . . . . ?
C17 S2 C27 C26 -84.91(9) . . . . ?
Ru1 S2 C27 C26 16.95(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 Cl2 0.79(2) 2.35(2) 3.1403(10) 174(2) . yes

_refine_diff_density_max         0.766
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_jk675
_database_code_depnum_ccdc_archive 'CCDC 2183594'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H18 N4 Ru S2, C7 H8'
_chemical_formula_sum            'C25 H26 N4 Ru S2'
_exptl_crystal_recrystallization_method 
'by cooling a saturated toluene solution at -20 °C'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      98(2)
_chemical_formula_weight         547.69

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'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_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.
;

_cell_length_a                   14.10525(5)
_cell_length_b                   15.03284(6)
_cell_length_c                   23.47074(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.0386(4)
_cell_angle_gamma                90
_cell_volume                     4828.14(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    88748
_cell_measurement_theta_min      3.2220
_cell_measurement_theta_max      79.5880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    7.025
_shelx_estimated_absorpt_T_min   0.446
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108602
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.230
_diffrn_reflns_theta_max         71.100
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9360
_reflns_number_gt                9076
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+3.8819P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9360
_refine_ls_number_parameters     730
_refine_ls_number_restraints     766
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.004
_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
Ru1A Ru 0.40864(2) 0.43279(2) 0.66290(2) 0.01348(7) Uani 1 1 d . . . . .
S1A S 0.51372(4) 0.48373(3) 0.60641(2) 0.01709(11) Uani 1 1 d . . . . .
S2A S 0.34283(4) 0.36112(3) 0.73242(2) 0.01855(11) Uani 1 1 d . . . . .
N1A N 0.52613(13) 0.45551(12) 0.73163(8) 0.0157(3) Uani 1 1 d . . . . .
N2A N 0.46929(12) 0.31153(11) 0.65471(7) 0.0148(3) Uani 1 1 d . . . . .
N3A N 0.28468(13) 0.40327(13) 0.59980(8) 0.0202(4) Uani 1 1 d . . . . .
N4A N 0.35831(12) 0.55748(12) 0.67455(8) 0.0181(4) Uani 1 1 d . . . . .
C11A C 0.59395(15) 0.54688(14) 0.66676(10) 0.0192(4) Uani 1 1 d . . . . .
H11A H 0.659015 0.554014 0.658370 0.023 Uiso 1 1 calc R U . . .
H11B H 0.566149 0.606955 0.668698 0.023 Uiso 1 1 calc R U . . .
C12A C 0.60563(15) 0.50165(13) 0.72507(9) 0.0166(4) Uani 1 1 d . . . . .
C13A C 0.68826(15) 0.51175(15) 0.76963(10) 0.0204(4) Uani 1 1 d . . . . .
H13A H 0.743991 0.541860 0.763247 0.024 Uiso 1 1 calc R U . . .
C14A C 0.68798(16) 0.47612(15) 0.82514(10) 0.0227(5) Uani 1 1 d . . . . .
H14A H 0.743867 0.482765 0.856924 0.027 Uiso 1 1 calc R U . . .
C15A C 0.60808(18) 0.43231(15) 0.83337(10) 0.0223(5) Uani 1 1 d . . . . .
H15A H 0.607857 0.410400 0.871303 0.027 Uiso 1 1 calc R U . . .
C16A C 0.52434(16) 0.41870(14) 0.78576(9) 0.0183(4) Uani 1 1 d . . . . .
C17A C 0.44183(17) 0.37330(15) 0.79200(10) 0.0220(4) Uani 1 1 d D . . . .
C21A C 0.57454(16) 0.38444(15) 0.60301(9) 0.0184(4) Uani 1 1 d D . . . .
C22A C 0.54730(14) 0.30823(14) 0.62792(9) 0.0161(4) Uani 1 1 d . . . . .
C23A C 0.59527(15) 0.22403(15) 0.62727(9) 0.0200(4) Uani 1 1 d . . . . .
H23A H 0.646028 0.218552 0.607284 0.024 Uiso 1 1 calc R U . . .
C24A C 0.56869(16) 0.15195(15) 0.65503(10) 0.0223(4) Uani 1 1 d . . . . .
H24A H 0.602312 0.097147 0.655236 0.027 Uiso 1 1 calc R U . . .
C25A C 0.49141(16) 0.15827(15) 0.68350(10) 0.0207(4) Uani 1 1 d . . . . .
H25A H 0.473354 0.108913 0.703852 0.025 Uiso 1 1 calc R U . . .
C26A C 0.44341(15) 0.23797(14) 0.68077(9) 0.0173(4) Uani 1 1 d . . . . .
C27A C 0.35408(16) 0.24843(14) 0.70431(10) 0.0207(4) Uani 1 1 d . . . . .
H27A H 0.356899 0.204911 0.736340 0.025 Uiso 1 1 calc R U . . .
H27B H 0.295313 0.234994 0.672695 0.025 Uiso 1 1 calc R U . . .
C31A C 0.21062(16) 0.38315(15) 0.57056(10) 0.0217(5) Uani 1 1 d . . . . .
C32A C 0.11421(17) 0.35892(19) 0.53456(11) 0.0316(5) Uani 1 1 d . . . . .
H32A H 0.121507 0.328940 0.498792 0.047 Uiso 1 1 calc R U . . .
H32B H 0.074682 0.412752 0.523936 0.047 Uiso 1 1 calc R U . . .
H32C H 0.081836 0.318844 0.556823 0.047 Uiso 1 1 calc R U . . .
C41A C 0.33829(16) 0.62865(15) 0.68356(10) 0.0198(5) Uani 1 1 d . . . . .
C42A C 0.31234(18) 0.71928(16) 0.69550(12) 0.0299(5) Uani 1 1 d . . . . .
H42A H 0.320886 0.758468 0.663754 0.045 Uiso 1 1 calc R U . . .
H42B H 0.354663 0.739369 0.732800 0.045 Uiso 1 1 calc R U . . .
H42C H 0.244010 0.721017 0.697987 0.045 Uiso 1 1 calc R U . . .
Ru1B Ru 0.90829(2) 0.62010(2) 0.65911(2) 0.01381(7) Uani 1 1 d . . . . .
S1B S 1.02070(4) 0.56802(3) 0.60809(2) 0.01710(11) Uani 1 1 d . . . . .
S2B S 0.83301(4) 0.69512(3) 0.72300(2) 0.01876(11) Uani 1 1 d . . . . .
N1B N 1.02184(13) 0.60527(12) 0.73125(8) 0.0164(3) Uani 1 1 d . . . . .
N2B N 0.96514(12) 0.74242(12) 0.64807(8) 0.0165(3) Uani 1 1 d . . . . .
N3B N 0.78817(13) 0.63883(13) 0.59071(8) 0.0197(4) Uani 1 1 d . . . . .
N4B N 0.86096(12) 0.49633(12) 0.67532(8) 0.0171(4) Uani 1 1 d . . . . .
C11B C 1.09986(15) 0.51182(14) 0.67222(9) 0.0188(4) Uani 1 1 d . . . . .
H11C H 1.074724 0.451004 0.675428 0.023 Uiso 1 1 calc R U . . .
H11D H 1.166641 0.506435 0.666094 0.023 Uiso 1 1 calc R U . . .
C12B C 1.10458(15) 0.56097(13) 0.72856(9) 0.0166(4) Uani 1 1 d . . . . .
C13B C 1.18524(15) 0.55672(15) 0.77512(10) 0.0198(4) Uani 1 1 d . . . . .
H13B H 1.243646 0.528369 0.771429 0.024 Uiso 1 1 calc R U . . .
C14B C 1.17831(16) 0.59600(15) 0.82870(10) 0.0224(4) Uani 1 1 d . . . . .
H14B H 1.232350 0.593304 0.861931 0.027 Uiso 1 1 calc R U . . .
C15B C 1.09490(16) 0.63750(16) 0.83290(10) 0.0214(5) Uani 1 1 d . . . . .
H15B H 1.090554 0.662055 0.869473 0.026 Uiso 1 1 calc R U . . .
C16B C 1.01369(16) 0.64488(14) 0.78338(9) 0.0180(4) Uani 1 1 d . . . . .
C17B C 0.92775(17) 0.68831(15) 0.78551(9) 0.0223(4) Uani 1 1 d D . . . .
C21B C 1.07633(15) 0.66903(15) 0.60113(9) 0.0197(4) Uani 1 1 d D . . . .
C22B C 1.04411(15) 0.74623(15) 0.62265(9) 0.0182(4) Uani 1 1 d . . . . .
C23B C 1.08845(16) 0.83158(16) 0.61965(10) 0.0232(5) Uani 1 1 d . . . . .
H23B H 1.139623 0.837251 0.600001 0.028 Uiso 1 1 calc R U . . .
C24B C 1.05790(16) 0.90440(16) 0.64468(12) 0.0269(5) Uani 1 1 d . . . . .
H24B H 1.089279 0.960051 0.643508 0.032 Uiso 1 1 calc R U . . .
C25B C 0.97992(16) 0.89769(15) 0.67234(11) 0.0236(5) Uani 1 1 d . . . . .
H25B H 0.959452 0.947560 0.691176 0.028 Uiso 1 1 calc R U . . .
C26B C 0.93454(16) 0.81666(14) 0.67115(10) 0.0187(4) Uani 1 1 d . . . . .
C27B C 0.84343(16) 0.80602(15) 0.69234(10) 0.0219(4) Uani 1 1 d . . . . .
H27C H 0.786032 0.816682 0.659223 0.026 Uiso 1 1 calc R U . . .
H27D H 0.842726 0.851395 0.722812 0.026 Uiso 1 1 calc R U . . .
C31B C 0.71558(16) 0.65068(16) 0.55752(10) 0.0220(4) Uani 1 1 d . . . . .
C32B C 0.62061(18) 0.6637(2) 0.51662(11) 0.0375(6) Uani 1 1 d . . . . .
H32D H 0.628763 0.664950 0.476331 0.056 Uiso 1 1 calc R U . . .
H32E H 0.592386 0.720171 0.525326 0.056 Uiso 1 1 calc R U . . .
H32F H 0.576905 0.614715 0.520729 0.056 Uiso 1 1 calc R U . . .
C41B C 0.84014(16) 0.42781(15) 0.68917(10) 0.0203(5) Uani 1 1 d . . . . .
C42B C 0.81253(18) 0.34119(16) 0.70801(12) 0.0291(5) Uani 1 1 d . . . . .
H42D H 0.822186 0.295498 0.680169 0.044 Uiso 1 1 calc R U . . .
H42E H 0.743644 0.342375 0.709349 0.044 Uiso 1 1 calc R U . . .
H42F H 0.853219 0.327482 0.747160 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2087(3) 0.57793(19) 0.48776(13) 0.0435(7) Uani 1 1 d D . . . .
H11E H 0.150671 0.570651 0.503340 0.065 Uiso 1 1 calc R U . . .
H11F H 0.259874 0.536891 0.507946 0.065 Uiso 1 1 calc R U . . .
H11G H 0.191728 0.564915 0.445587 0.065 Uiso 1 1 calc R U . . .
C12 C 0.24510(19) 0.67186(16) 0.49758(10) 0.0291(5) Uani 1 1 d D . . . .
C13 C 0.3404(2) 0.68995(19) 0.52785(11) 0.0339(6) Uani 1 1 d D . . . .
H13 H 0.382918 0.642209 0.543471 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3746(2) 0.7768(2) 0.53566(12) 0.0382(6) Uani 1 1 d D . . . .
H14 H 0.440483 0.787760 0.556001 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3134(2) 0.84758(18) 0.51398(11) 0.0357(6) Uani 1 1 d D . . . .
H15 H 0.336769 0.907007 0.519248 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2181(2) 0.83029(18) 0.48470(11) 0.0356(6) Uani 1 1 d D . . . .
H16 H 0.175178 0.878228 0.470092 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1842(2) 0.74315(18) 0.47634(11) 0.0334(6) Uani 1 1 d D . . . .
H17 H 0.118396 0.732304 0.455819 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1703(8) 0.1106(11) 0.5281(5) 0.071(3) Uani 0.552(3) 1 d D U P A 1
H21C H 0.129326 0.157314 0.505365 0.106 Uiso 0.552(3) 1 calc R U P A 1
H21D H 0.191827 0.129139 0.569209 0.106 Uiso 0.552(3) 1 calc R U P A 1
H21E H 0.132536 0.055446 0.525546 0.106 Uiso 0.552(3) 1 calc R U P A 1
C22 C 0.2591(5) 0.0952(3) 0.5033(2) 0.0416(12) Uani 0.552(3) 1 d D U P A 1
C23 C 0.2445(7) 0.0740(8) 0.4442(4) 0.040(2) Uani 0.552(3) 1 d D U P A 1
H23 H 0.180315 0.067503 0.419993 0.048 Uiso 0.552(3) 1 calc R U P A 1
C24 C 0.3266(5) 0.0625(4) 0.4212(2) 0.0389(12) Uani 0.552(3) 1 d D U P A 1
H24 H 0.317177 0.053269 0.380141 0.047 Uiso 0.552(3) 1 calc R U P A 1
C25 C 0.4209(5) 0.0640(4) 0.4562(2) 0.0459(14) Uani 0.552(3) 1 d D U P A 1
H25 H 0.475244 0.052351 0.440083 0.055 Uiso 0.552(3) 1 calc R U P A 1
C26 C 0.4339(5) 0.0831(4) 0.5156(2) 0.0505(14) Uani 0.552(3) 1 d D U P A 1
H26 H 0.498088 0.085687 0.540367 0.061 Uiso 0.552(3) 1 calc R U P A 1
C27 C 0.3528(7) 0.0986(5) 0.5393(3) 0.0464(17) Uani 0.552(3) 1 d D U P A 1
H27 H 0.362178 0.111370 0.579960 0.056 Uiso 0.552(3) 1 calc R U P A 1
C31 C 0.1134(14) 0.0995(15) 0.5379(9) 0.082(4) Uani 0.294(3) 1 d D U P B 2
H31A H 0.055297 0.108907 0.505763 0.123 Uiso 0.294(3) 1 calc R U P B 2
H31B H 0.118339 0.147468 0.566801 0.123 Uiso 0.294(3) 1 calc R U P B 2
H31C H 0.108037 0.042255 0.556824 0.123 Uiso 0.294(3) 1 calc R U P B 2
C32 C 0.2045(12) 0.0995(10) 0.5135(5) 0.049(3) Uani 0.294(3) 1 d D U P B 2
C33 C 0.1947(11) 0.0761(10) 0.4566(5) 0.048(3) Uani 0.294(3) 1 d D U P B 2
H33 H 0.132128 0.062097 0.432394 0.058 Uiso 0.294(3) 1 calc R U P B 2
C34 C 0.2770(12) 0.0727(13) 0.4342(7) 0.048(3) Uani 0.294(3) 1 d D U P B 2
H34 H 0.269368 0.056812 0.394125 0.058 Uiso 0.294(3) 1 calc R U P B 2
C35 C 0.3690(11) 0.0914(9) 0.4674(5) 0.053(2) Uani 0.294(3) 1 d D U P B 2
H35 H 0.424565 0.089538 0.451276 0.064 Uiso 0.294(3) 1 calc R U P B 2
C36 C 0.3770(12) 0.1131(11) 0.5255(6) 0.052(3) Uani 0.294(3) 1 d D U P B 2
H36 H 0.439821 0.124969 0.550096 0.062 Uiso 0.294(3) 1 calc R U P B 2
C37 C 0.2943(11) 0.1182(8) 0.5497(5) 0.051(3) Uani 0.294(3) 1 d D U P B 2
H37 H 0.300864 0.134028 0.589656 0.061 Uiso 0.294(3) 1 calc R U P B 2
C41 C 0.072(2) 0.102(3) 0.5435(16) 0.082(6) Uani 0.154(3) 1 d D U P C 3
H41A H 0.022682 0.129680 0.511761 0.123 Uiso 0.154(3) 1 calc R U P C 3
H41B H 0.080849 0.138115 0.579146 0.123 Uiso 0.154(3) 1 calc R U P C 3
H41C H 0.050751 0.042144 0.551036 0.123 Uiso 0.154(3) 1 calc R U P C 3
C42 C 0.168(2) 0.096(4) 0.5255(13) 0.052(4) Uani 0.154(3) 1 d D U P C 3
C43 C 0.1650(17) 0.083(2) 0.4672(10) 0.053(4) Uani 0.154(3) 1 d D U P C 3
H43 H 0.104368 0.070949 0.440302 0.063 Uiso 0.154(3) 1 calc R U P C 3
C44 C 0.2500(19) 0.089(3) 0.4472(12) 0.048(4) Uani 0.154(3) 1 d D U P C 3
H44 H 0.245924 0.079372 0.406697 0.058 Uiso 0.154(3) 1 calc R U P C 3
C45 C 0.3404(17) 0.1071(17) 0.4843(10) 0.051(3) Uani 0.154(3) 1 d D U P C 3
H45 H 0.399285 0.102497 0.471633 0.062 Uiso 0.154(3) 1 calc R U P C 3
C46 C 0.3398(18) 0.1326(19) 0.5406(10) 0.053(4) Uani 0.154(3) 1 d D U P C 3
H46 H 0.398988 0.150976 0.566755 0.063 Uiso 0.154(3) 1 calc R U P C 3
C47 C 0.2530(17) 0.1318(17) 0.5599(10) 0.055(4) Uani 0.154(3) 1 d D U P C 3
H47 H 0.252805 0.156056 0.597285 0.066 Uiso 0.154(3) 1 calc R U P C 3
H17A H 0.437(2) 0.3499(18) 0.8292(9) 0.025(7) Uiso 1 1 d D . . . .
H21A H 0.6228(17) 0.3857(19) 0.5805(11) 0.024(7) Uiso 1 1 d D . . . .
H17B H 0.920(2) 0.7136(18) 0.8216(9) 0.026(7) Uiso 1 1 d D . . . .
H21B H 1.1286(17) 0.668(2) 0.5816(12) 0.032(8) Uiso 1 1 d 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
Ru1A N1A 2.0416(18) . ?
Ru1A N2A 2.0425(17) . ?
Ru1A N4A 2.0461(19) . ?
Ru1A N3A 2.0473(19) . ?
Ru1A S2A 2.3280(5) . ?
Ru1A S1A 2.3441(5) . ?
S1A C21A 1.733(2) . ?
S1A C11A 1.847(2) . ?
S2A C17A 1.730(2) . ?
S2A C27A 1.839(2) . ?
N1A C12A 1.359(3) . ?
N1A C16A 1.392(3) . ?
N2A C26A 1.356(3) . ?
N2A C22A 1.394(3) . ?
N3A C31A 1.143(3) . ?
N4A C41A 1.139(3) . ?
C11A C12A 1.501(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.372(3) . ?
C13A C14A 1.410(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.359(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.430(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.387(3) . ?
C17A H17A 0.958(18) . ?
C21A C22A 1.382(3) . ?
C21A H21A 0.958(18) . ?
C22A C23A 1.437(3) . ?
C23A C24A 1.363(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.413(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.370(3) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.502(3) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C31A C32A 1.462(3) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C41A C42A 1.455(3) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
Ru1B N1B 2.0412(18) . ?
Ru1B N4B 2.0435(18) . ?
Ru1B N2B 2.0474(18) . ?
Ru1B N3B 2.0512(19) . ?
Ru1B S2B 2.3282(5) . ?
Ru1B S1B 2.3414(5) . ?
S1B C21B 1.735(2) . ?
S1B C11B 1.847(2) . ?
S2B C17B 1.731(2) . ?
S2B C27B 1.836(2) . ?
N1B C12B 1.358(3) . ?
N1B C16B 1.390(3) . ?
N2B C26B 1.356(3) . ?
N2B C22B 1.387(3) . ?
N3B C31B 1.140(3) . ?
N4B C41B 1.140(3) . ?
C11B C12B 1.502(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.375(3) . ?
C13B C14B 1.414(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.356(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.424(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.388(3) . ?
C17B H17B 0.960(18) . ?
C21B C22B 1.386(3) . ?
C21B H21B 0.958(18) . ?
C22B C23B 1.437(3) . ?
C23B C24B 1.361(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.410(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.373(3) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.495(3) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C31B C32B 1.460(3) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C41B C42B 1.458(3) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C11 C12 1.501(4) . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11 H11G 0.9800 . ?
C12 C13 1.387(4) . ?
C12 C17 1.388(4) . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C21 C22 1.522(10) . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C22 C27 1.386(10) . ?
C22 C23 1.387(9) . ?
C23 C24 1.404(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.409(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C31 C32 1.529(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.356(13) . ?
C32 C37 1.372(13) . ?
C33 C34 1.388(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.417(15) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C41 C42 1.516(17) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.373(16) . ?
C42 C47 1.377(16) . ?
C43 C44 1.392(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.405(17) . ?
C46 H46 0.9500 . ?
C47 H47 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
N1A Ru1A N2A 86.87(7) . . ?
N1A Ru1A N4A 89.00(7) . . ?
N2A Ru1A N4A 175.59(7) . . ?
N1A Ru1A N3A 174.25(7) . . ?
N2A Ru1A N3A 92.42(7) . . ?
N4A Ru1A N3A 91.84(7) . . ?
N1A Ru1A S2A 84.77(5) . . ?
N2A Ru1A S2A 84.28(5) . . ?
N4A Ru1A S2A 96.90(5) . . ?
N3A Ru1A S2A 89.48(5) . . ?
N1A Ru1A S1A 83.61(5) . . ?
N2A Ru1A S1A 84.35(5) . . ?
N4A Ru1A S1A 93.66(5) . . ?
N3A Ru1A S1A 102.00(5) . . ?
S2A Ru1A S1A 164.148(19) . . ?
C21A S1A C11A 105.07(10) . . ?
C21A S1A Ru1A 97.62(8) . . ?
C11A S1A Ru1A 95.05(7) . . ?
C17A S2A C27A 105.35(11) . . ?
C17A S2A Ru1A 97.86(8) . . ?
C27A S2A Ru1A 95.23(7) . . ?
C12A N1A C16A 120.31(18) . . ?
C12A N1A Ru1A 122.01(14) . . ?
C16A N1A Ru1A 117.63(14) . . ?
C26A N2A C22A 120.18(17) . . ?
C26A N2A Ru1A 121.37(14) . . ?
C22A N2A Ru1A 117.94(14) . . ?
C31A N3A Ru1A 171.01(18) . . ?
C41A N4A Ru1A 174.12(18) . . ?
C12A C11A S1A 112.19(14) . . ?
C12A C11A H11A 109.2 . . ?
S1A C11A H11A 109.2 . . ?
C12A C11A H11B 109.2 . . ?
S1A C11A H11B 109.2 . . ?
H11A C11A H11B 107.9 . . ?
N1A C12A C13A 122.8(2) . . ?
N1A C12A C11A 115.05(18) . . ?
C13A C12A C11A 121.99(19) . . ?
C12A C13A C14A 118.0(2) . . ?
C12A C13A H13A 121.0 . . ?
C14A C13A H13A 121.0 . . ?
C15A C14A C13A 120.3(2) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C14A C15A C16A 121.0(2) . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A H15A 119.5 . . ?
C17A C16A N1A 119.6(2) . . ?
C17A C16A C15A 122.9(2) . . ?
N1A C16A C15A 117.5(2) . . ?
C16A C17A S2A 120.01(17) . . ?
C16A C17A H17A 121.2(17) . . ?
S2A C17A H17A 118.7(17) . . ?
C22A C21A S1A 120.19(16) . . ?
C22A C21A H21A 123.9(17) . . ?
S1A C21A H21A 115.7(17) . . ?
C21A C22A N2A 119.47(19) . . ?
C21A C22A C23A 123.06(19) . . ?
N2A C22A C23A 117.47(19) . . ?
C24A C23A C22A 120.7(2) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C23A C24A C25A 120.4(2) . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A H24A 119.8 . . ?
C26A C25A C24A 117.8(2) . . ?
C26A C25A H25A 121.1 . . ?
C24A C25A H25A 121.1 . . ?
N2A C26A C25A 123.39(19) . . ?
N2A C26A C27A 114.98(18) . . ?
C25A C26A C27A 121.6(2) . . ?
C26A C27A S2A 112.43(15) . . ?
C26A C27A H27A 109.1 . . ?
S2A C27A H27A 109.1 . . ?
C26A C27A H27B 109.1 . . ?
S2A C27A H27B 109.1 . . ?
H27A C27A H27B 107.8 . . ?
N3A C31A C32A 178.0(3) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N4A C41A C42A 179.5(3) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
N1B Ru1B N4B 88.40(7) . . ?
N1B Ru1B N2B 87.16(7) . . ?
N4B Ru1B N2B 175.54(7) . . ?
N1B Ru1B N3B 175.70(7) . . ?
N4B Ru1B N3B 91.46(7) . . ?
N2B Ru1B N3B 92.99(7) . . ?
N1B Ru1B S2B 84.68(5) . . ?
N4B Ru1B S2B 95.77(5) . . ?
N2B Ru1B S2B 84.28(5) . . ?
N3B Ru1B S2B 91.06(5) . . ?
N1B Ru1B S1B 83.98(5) . . ?
N4B Ru1B S1B 94.76(5) . . ?
N2B Ru1B S1B 84.32(5) . . ?
N3B Ru1B S1B 100.30(5) . . ?
S2B Ru1B S1B 164.284(19) . . ?
C21B S1B C11B 106.22(10) . . ?
C21B S1B Ru1B 97.66(7) . . ?
C11B S1B Ru1B 94.98(7) . . ?
C17B S2B C27B 105.49(11) . . ?
C17B S2B Ru1B 97.95(8) . . ?
C27B S2B Ru1B 95.45(7) . . ?
C12B N1B C16B 120.41(18) . . ?
C12B N1B Ru1B 121.68(14) . . ?
C16B N1B Ru1B 117.87(14) . . ?
C26B N2B C22B 120.31(18) . . ?
C26B N2B Ru1B 121.08(14) . . ?
C22B N2B Ru1B 118.15(14) . . ?
C31B N3B Ru1B 172.11(18) . . ?
C41B N4B Ru1B 173.90(18) . . ?
C12B C11B S1B 112.42(14) . . ?
C12B C11B H11C 109.1 . . ?
S1B C11B H11C 109.1 . . ?
C12B C11B H11D 109.1 . . ?
S1B C11B H11D 109.1 . . ?
H11C C11B H11D 107.9 . . ?
N1B C12B C13B 122.7(2) . . ?
N1B C12B C11B 115.27(18) . . ?
C13B C12B C11B 121.90(19) . . ?
C12B C13B C14B 117.7(2) . . ?
C12B C13B H13B 121.1 . . ?
C14B C13B H13B 121.1 . . ?
C15B C14B C13B 120.3(2) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C15B C16B 121.1(2) . . ?
C14B C15B H15B 119.4 . . ?
C16B C15B H15B 119.4 . . ?
C17B C16B N1B 119.50(19) . . ?
C17B C16B C15B 122.9(2) . . ?
N1B C16B C15B 117.6(2) . . ?
C16B C17B S2B 119.90(17) . . ?
C16B C17B H17B 120.7(17) . . ?
S2B C17B H17B 119.4(17) . . ?
C22B C21B S1B 120.20(16) . . ?
C22B C21B H21B 123.4(19) . . ?
S1B C21B H21B 116.4(19) . . ?
C21B C22B N2B 119.40(19) . . ?
C21B C22B C23B 123.04(19) . . ?
N2B C22B C23B 117.6(2) . . ?
C24B C23B C22B 120.7(2) . . ?
C24B C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?
C23B C24B C25B 120.4(2) . . ?
C23B C24B H24B 119.8 . . ?
C25B C24B H24B 119.8 . . ?
C26B C25B C24B 117.8(2) . . ?
C26B C25B H25B 121.1 . . ?
C24B C25B H25B 121.1 . . ?
N2B C26B C25B 123.1(2) . . ?
N2B C26B C27B 115.31(19) . . ?
C25B C26B C27B 121.5(2) . . ?
C26B C27B S2B 112.62(15) . . ?
C26B C27B H27C 109.1 . . ?
S2B C27B H27C 109.1 . . ?
C26B C27B H27D 109.1 . . ?
S2B C27B H27D 109.1 . . ?
H27C C27B H27D 107.8 . . ?
N3B C31B C32B 177.6(3) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N4B C41B C42B 178.6(3) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C12 C11 H11E 109.5 . . ?
C12 C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C12 C11 H11G 109.5 . . ?
H11E C11 H11G 109.5 . . ?
H11F C11 H11G 109.5 . . ?
C13 C12 C17 118.1(2) . . ?
C13 C12 C11 121.1(2) . . ?
C17 C12 C11 120.8(3) . . ?
C12 C13 C14 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.9(2) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C22 C21 H21C 109.5 . . ?
C22 C21 H21D 109.5 . . ?
H21C C21 H21D 109.5 . . ?
C22 C21 H21E 109.5 . . ?
H21C C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
C27 C22 C23 120.5(7) . . ?
C27 C22 C21 120.8(7) . . ?
C23 C22 C21 118.7(8) . . ?
C22 C23 C24 118.5(8) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 122.2(6) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 118.3(7) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C27 120.5(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 119.9(6) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 121.4(13) . . ?
C33 C32 C31 118.3(13) . . ?
C37 C32 C31 120.2(13) . . ?
C32 C33 C34 119.2(12) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 122.7(13) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C34 C35 C36 116.7(14) . . ?
C34 C35 H35 121.6 . . ?
C36 C35 H35 121.6 . . ?
C35 C36 C37 122.1(13) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C32 C37 C36 117.8(12) . . ?
C32 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 117.0(18) . . ?
C43 C42 C41 118(2) . . ?
C47 C42 C41 122(2) . . ?
C42 C43 C44 120.3(18) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 122.5(19) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
C46 C45 C44 116.0(18) . . ?
C46 C45 H45 122.0 . . ?
C44 C45 H45 122.0 . . ?
C45 C46 C47 121.1(17) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C42 C47 C46 120.9(17) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?

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
C21A S1A C11A C12A -63.96(17) . . . . ?
Ru1A S1A C11A C12A 35.34(15) . . . . ?
C16A N1A C12A C13A 2.4(3) . . . . ?
Ru1A N1A C12A C13A -174.87(15) . . . . ?
C16A N1A C12A C11A -173.17(18) . . . . ?
Ru1A N1A C12A C11A 9.6(2) . . . . ?
S1A C11A C12A N1A -32.9(2) . . . . ?
S1A C11A C12A C13A 151.52(17) . . . . ?
N1A C12A C13A C14A -3.1(3) . . . . ?
C11A C12A C13A C14A 172.13(19) . . . . ?
C12A C13A C14A C15A 0.8(3) . . . . ?
C13A C14A C15A C16A 2.2(3) . . . . ?
C12A N1A C16A C17A 178.73(19) . . . . ?
Ru1A N1A C16A C17A -3.9(3) . . . . ?
C12A N1A C16A C15A 0.6(3) . . . . ?
Ru1A N1A C16A C15A 178.03(15) . . . . ?
C14A C15A C16A C17A 179.1(2) . . . . ?
C14A C15A C16A N1A -2.9(3) . . . . ?
N1A C16A C17A S2A 1.1(3) . . . . ?
C15A C16A C17A S2A 179.06(17) . . . . ?
C27A S2A C17A C16A 99.3(2) . . . . ?
Ru1A S2A C17A C16A 1.67(19) . . . . ?
C11A S1A C21A C22A 100.52(18) . . . . ?
Ru1A S1A C21A C22A 3.16(18) . . . . ?
S1A C21A C22A N2A 1.3(3) . . . . ?
S1A C21A C22A C23A -179.28(16) . . . . ?
C26A N2A C22A C21A -178.16(19) . . . . ?
Ru1A N2A C22A C21A -6.2(2) . . . . ?
C26A N2A C22A C23A 2.4(3) . . . . ?
Ru1A N2A C22A C23A 174.34(14) . . . . ?
C21A C22A C23A C24A 176.7(2) . . . . ?
N2A C22A C23A C24A -3.9(3) . . . . ?
C22A C23A C24A C25A 1.9(3) . . . . ?
C23A C24A C25A C26A 1.6(3) . . . . ?
C22A N2A C26A C25A 1.2(3) . . . . ?
Ru1A N2A C26A C25A -170.52(16) . . . . ?
C22A N2A C26A C27A -175.95(17) . . . . ?
Ru1A N2A C26A C27A 12.4(2) . . . . ?
C24A C25A C26A N2A -3.2(3) . . . . ?
C24A C25A C26A C27A 173.7(2) . . . . ?
N2A C26A C27A S2A -34.0(2) . . . . ?
C25A C26A C27A S2A 148.83(18) . . . . ?
C17A S2A C27A C26A -64.97(18) . . . . ?
Ru1A S2A C27A C26A 34.68(16) . . . . ?
C21B S1B C11B C12B 64.75(17) . . . . ?
Ru1B S1B C11B C12B -34.73(15) . . . . ?
C16B N1B C12B C13B -3.5(3) . . . . ?
Ru1B N1B C12B C13B 174.18(16) . . . . ?
C16B N1B C12B C11B 172.85(18) . . . . ?
Ru1B N1B C12B C11B -9.5(2) . . . . ?
S1B C11B C12B N1B 32.4(2) . . . . ?
S1B C11B C12B C13B -151.22(17) . . . . ?
N1B C12B C13B C14B 3.8(3) . . . . ?
C11B C12B C13B C14B -172.26(19) . . . . ?
C12B C13B C14B C15B -1.1(3) . . . . ?
C13B C14B C15B C16B -1.9(3) . . . . ?
C12B N1B C16B C17B -178.7(2) . . . . ?
Ru1B N1B C16B C17B 3.5(3) . . . . ?
C12B N1B C16B C15B 0.4(3) . . . . ?
Ru1B N1B C16B C15B -177.37(15) . . . . ?
C14B C15B C16B C17B -178.7(2) . . . . ?
C14B C15B C16B N1B 2.2(3) . . . . ?
N1B C16B C17B S2B -1.6(3) . . . . ?
C15B C16B C17B S2B 179.36(18) . . . . ?
C27B S2B C17B C16B -98.7(2) . . . . ?
Ru1B S2B C17B C16B -0.7(2) . . . . ?
C11B S1B C21B C22B -99.19(19) . . . . ?
Ru1B S1B C21B C22B -1.71(18) . . . . ?
S1B C21B C22B N2B -2.0(3) . . . . ?
S1B C21B C22B C23B 178.39(17) . . . . ?
C26B N2B C22B C21B 177.79(19) . . . . ?
Ru1B N2B C22B C21B 5.5(3) . . . . ?
C26B N2B C22B C23B -2.6(3) . . . . ?
Ru1B N2B C22B C23B -174.89(15) . . . . ?
C21B C22B C23B C24B -175.9(2) . . . . ?
N2B C22B C23B C24B 4.5(3) . . . . ?
C22B C23B C24B C25B -2.1(4) . . . . ?
C23B C24B C25B C26B -2.3(4) . . . . ?
C22B N2B C26B C25B -1.8(3) . . . . ?
Ru1B N2B C26B C25B 170.26(17) . . . . ?
C22B N2B C26B C27B 174.67(18) . . . . ?
Ru1B N2B C26B C27B -13.3(3) . . . . ?
C24B C25B C26B N2B 4.3(3) . . . . ?
C24B C25B C26B C27B -172.0(2) . . . . ?
N2B C26B C27B S2B 34.0(2) . . . . ?
C25B C26B C27B S2B -149.46(19) . . . . ?
C17B S2B C27B C26B 65.88(19) . . . . ?
Ru1B S2B C27B C26B -33.95(17) . . . . ?
C17 C12 C13 C14 -1.3(4) . . . . ?
C11 C12 C13 C14 178.4(3) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C13 C12 C17 C16 0.6(4) . . . . ?
C11 C12 C17 C16 -179.1(3) . . . . ?
C15 C16 C17 C12 0.4(4) . . . . ?
C27 C22 C23 C24 -4.4(13) . . . . ?
C21 C22 C23 C24 178.1(10) . . . . ?
C22 C23 C24 C25 5.6(13) . . . . ?
C23 C24 C25 C26 -4.0(10) . . . . ?
C24 C25 C26 C27 1.2(9) . . . . ?
C23 C22 C27 C26 1.9(11) . . . . ?
C21 C22 C27 C26 179.3(9) . . . . ?
C25 C26 C27 C22 -0.2(10) . . . . ?
C37 C32 C33 C34 -1(2) . . . . ?
C31 C32 C33 C34 -177.8(17) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C34 C35 C36 C37 -2(2) . . . . ?
C33 C32 C37 C36 1(2) . . . . ?
C31 C32 C37 C36 177.0(15) . . . . ?
C35 C36 C37 C32 1(2) . . . . ?
C47 C42 C43 C44 13(7) . . . . ?
C41 C42 C43 C44 172(4) . . . . ?
C42 C43 C44 C45 0(7) . . . . ?
C43 C44 C45 C46 -9(6) . . . . ?
C44 C45 C46 C47 5(4) . . . . ?
C43 C42 C47 C46 -16(6) . . . . ?
C41 C42 C47 C46 -175(4) . . . . ?
C45 C46 C47 C42 7(5) . . . . ?

_refine_diff_density_max         0.792
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_jk381_sq
_database_code_depnum_ccdc_archive 'CCDC 2183591'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C32 H29 Cl N2 P Ru S2 1+, Cl 1-, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C32.50 H30 Cl3 N2 P Ru S2'
# SQUEEZED solvent info is not included in the formula and  
# related items such as molecular weight and calculated density.
_exptl_crystal_recrystallization_method 
'vapor diffusion of diethyl ether into the dichloromethane solution'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         751.09

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'
P P 0.2955 0.4335 '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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_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.
;

_cell_length_a                   9.24161(5)
_cell_length_b                   32.47117(13)
_cell_length_c                   23.43790(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.3008(4)
_cell_angle_gamma                90
_cell_volume                     7003.30(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    87223
_cell_measurement_theta_min      2.7460
_cell_measurement_theta_max      75.1510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             3048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    7.462
_shelx_estimated_absorpt_T_min   0.303
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            134446
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12815
_reflns_number_gt                12037
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;The unit cell contains highly disordered solvent molecules of
diethyl ether and dichloromethane, which were treated as a
diffuse contribution to the overall scattering without specific
atom positions by PLATON/SQUEEZE-30118 (Spek, 2015).

Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+11.3351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12815
_refine_ls_number_parameters     786
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.79338(2) 0.46885(2) 0.34268(2) 0.02312(7) Uani 1 1 d . . . . .
Cl1A Cl 0.81985(9) 0.54306(2) 0.35289(3) 0.03388(16) Uani 1 1 d . . . . .
S1A S 1.04407(8) 0.46136(2) 0.34667(3) 0.02828(15) Uani 1 1 d . . . . .
S2A S 0.54924(8) 0.46420(2) 0.35738(3) 0.03128(16) Uani 1 1 d . . . . .
P1A P 0.74885(8) 0.47205(2) 0.24430(3) 0.02308(15) Uani 1 1 d . . . . .
N1A N 0.8265(3) 0.46035(7) 0.43272(11) 0.0307(6) Uani 1 1 d . . . . .
N2A N 0.7896(3) 0.40597(7) 0.34264(10) 0.0242(5) Uani 1 1 d . . . . .
C11A C 1.0881(4) 0.45685(11) 0.42378(15) 0.0375(7) Uani 1 1 d . . . . .
H11A H 1.155547 0.433383 0.431346 0.045 Uiso 1 1 calc R U . . .
H11B H 1.139861 0.482115 0.437766 0.045 Uiso 1 1 calc R U . . .
C12A C 0.9594(4) 0.45066(9) 0.45748(14) 0.0323(7) Uani 1 1 d . . . . .
C13A C 0.9772(4) 0.43642(10) 0.51376(14) 0.0391(8) Uani 1 1 d . . . . .
H13A H 1.071390 0.429680 0.530926 0.047 Uiso 1 1 calc R U . . .
C14A C 0.8585(4) 0.43214(11) 0.54439(14) 0.0413(8) Uani 1 1 d . . . . .
H14A H 0.869818 0.422411 0.582767 0.050 Uiso 1 1 calc R U . . .
C15A C 0.7229(4) 0.44208(10) 0.51897(14) 0.0399(8) Uani 1 1 d . . . . .
H15A H 0.639694 0.439151 0.539564 0.048 Uiso 1 1 calc R U . . .
C16A C 0.7089(4) 0.45637(10) 0.46313(13) 0.0351(7) Uani 1 1 d . . . . .
C17A C 0.5654(4) 0.47031(14) 0.43483(15) 0.0504(10) Uani 1 1 d . . . . .
H17A H 0.551251 0.499701 0.444094 0.060 Uiso 1 1 calc R U . . .
H17B H 0.487073 0.454399 0.450747 0.060 Uiso 1 1 calc R U . . .
C21A C 1.0463(3) 0.40781(9) 0.32427(15) 0.0318(7) Uani 1 1 d . . . . .
H21A H 1.052348 0.406697 0.282349 0.038 Uiso 1 1 calc R U . . .
H21B H 1.134280 0.394346 0.343035 0.038 Uiso 1 1 calc R U . . .
C22A C 0.9150(3) 0.38431(9) 0.33857(13) 0.0268(6) Uani 1 1 d . . . . .
C23A C 0.9176(3) 0.34194(10) 0.34279(14) 0.0319(7) Uani 1 1 d . . . . .
H23A H 1.005344 0.327268 0.339461 0.038 Uiso 1 1 calc R U . . .
C24A C 0.7915(4) 0.32095(10) 0.35191(14) 0.0347(7) Uani 1 1 d . . . . .
H24A H 0.791939 0.291785 0.355156 0.042 Uiso 1 1 calc R U . . .
C25A C 0.6657(4) 0.34282(10) 0.35620(14) 0.0331(7) Uani 1 1 d . . . . .
H25A H 0.578496 0.328827 0.362684 0.040 Uiso 1 1 calc R U . . .
C26A C 0.6663(3) 0.38524(9) 0.35107(12) 0.0272(6) Uani 1 1 d . . . . .
C27A C 0.5265(3) 0.40892(10) 0.35075(15) 0.0356(7) Uani 1 1 d . . . . .
H27A H 0.472923 0.398989 0.382736 0.043 Uiso 1 1 calc R U . . .
H27B H 0.466168 0.402925 0.314593 0.043 Uiso 1 1 calc R U . . .
C31A C 0.9114(3) 0.47482(9) 0.20540(12) 0.0256(6) Uani 1 1 d . . . . .
C32A C 0.9407(3) 0.44963(9) 0.15954(13) 0.0294(6) Uani 1 1 d . . . . .
H32A H 0.874233 0.428551 0.146616 0.035 Uiso 1 1 calc R U . . .
C33A C 1.0671(4) 0.45550(10) 0.13291(14) 0.0338(7) Uani 1 1 d . . . . .
H33A H 1.088635 0.437889 0.102443 0.041 Uiso 1 1 calc R U . . .
C34A C 1.1623(3) 0.48703(11) 0.15069(14) 0.0346(7) Uani 1 1 d . . . . .
H34A H 1.247777 0.491251 0.131824 0.042 Uiso 1 1 calc R U . . .
C35A C 1.1334(3) 0.51229(10) 0.19565(14) 0.0329(7) Uani 1 1 d . . . . .
H35A H 1.198616 0.533903 0.207528 0.039 Uiso 1 1 calc R U . . .
C36A C 1.0093(3) 0.50613(9) 0.22341(13) 0.0291(6) Uani 1 1 d . . . . .
H36A H 0.990542 0.523204 0.254798 0.035 Uiso 1 1 calc R U . . .
C41A C 0.6408(3) 0.51447(9) 0.21078(13) 0.0267(6) Uani 1 1 d . . . . .
C42A C 0.5601(3) 0.54083(9) 0.24216(14) 0.0310(6) Uani 1 1 d . . . . .
H42A H 0.562696 0.537915 0.282567 0.037 Uiso 1 1 calc R U . . .
C43A C 0.4752(4) 0.57163(10) 0.21418(16) 0.0375(7) Uani 1 1 d . . . . .
H43A H 0.420192 0.589589 0.235770 0.045 Uiso 1 1 calc R U . . .
C44A C 0.4705(3) 0.57619(10) 0.15606(15) 0.0362(7) Uani 1 1 d . . . . .
H44A H 0.412224 0.597196 0.137451 0.043 Uiso 1 1 calc R U . . .
C45A C 0.5511(4) 0.55006(11) 0.12417(15) 0.0372(8) Uani 1 1 d . . . . .
H45A H 0.548426 0.553258 0.083792 0.045 Uiso 1 1 calc R U . . .
C46A C 0.6353(3) 0.51930(10) 0.15168(14) 0.0321(7) Uani 1 1 d . . . . .
H46A H 0.689830 0.501346 0.129876 0.039 Uiso 1 1 calc R U . . .
C51A C 0.6460(3) 0.42717(9) 0.21609(12) 0.0270(6) Uani 1 1 d . . . . .
C52A C 0.4960(4) 0.43005(10) 0.20080(14) 0.0344(7) Uani 1 1 d . . . . .
H52A H 0.449860 0.456220 0.199344 0.041 Uiso 1 1 calc R U . . .
C53A C 0.4148(4) 0.39484(12) 0.18781(16) 0.0429(8) Uani 1 1 d . . . . .
H53A H 0.313639 0.397107 0.176735 0.051 Uiso 1 1 calc R U . . .
C54A C 0.4797(4) 0.35641(11) 0.19081(14) 0.0407(8) Uani 1 1 d . . . . .
H54A H 0.422872 0.332346 0.182995 0.049 Uiso 1 1 calc R U . . .
C55A C 0.6274(4) 0.35321(10) 0.20520(13) 0.0346(7) Uani 1 1 d . . . . .
H55A H 0.672333 0.326879 0.206861 0.042 Uiso 1 1 calc R U . . .
C56A C 0.7103(4) 0.38813(9) 0.21723(12) 0.0296(6) Uani 1 1 d . . . . .
H56A H 0.812221 0.385566 0.226381 0.035 Uiso 1 1 calc R U . . .
Ru1B Ru 0.29552(2) 0.80461(2) 0.53084(2) 0.02234(7) Uani 1 1 d . . . . .
Cl1B Cl 0.22804(9) 0.81491(2) 0.42930(3) 0.03408(16) Uani 1 1 d . . . . .
S1B S 0.08206(8) 0.83150(2) 0.55939(3) 0.02921(16) Uani 1 1 d . . . . .
S2B S 0.49219(8) 0.76356(2) 0.51451(3) 0.02852(15) Uani 1 1 d . . . . .
P1B P 0.42462(8) 0.86528(2) 0.54358(3) 0.02207(15) Uani 1 1 d . . . . .
N1B N 0.1768(3) 0.74946(7) 0.52030(11) 0.0277(5) Uani 1 1 d . . . . .
N2B N 0.3364(3) 0.78706(7) 0.61515(10) 0.0248(5) Uani 1 1 d . . . . .
C11B C -0.0390(3) 0.78833(10) 0.54121(16) 0.0347(7) Uani 1 1 d . . . . .
H11C H -0.102274 0.784388 0.572622 0.042 Uiso 1 1 calc R U . . .
H11D H -0.102358 0.795441 0.506217 0.042 Uiso 1 1 calc R U . . .
C12B C 0.0359(3) 0.74842(9) 0.53117(14) 0.0321(7) Uani 1 1 d . . . . .
C13B C -0.0409(4) 0.71168(10) 0.52999(16) 0.0412(8) Uani 1 1 d . . . . .
H13B H -0.138786 0.711182 0.539252 0.049 Uiso 1 1 calc R U . . .
C14B C 0.0268(4) 0.67588(10) 0.51519(16) 0.0422(8) Uani 1 1 d . . . . .
H14B H -0.024664 0.650521 0.513768 0.051 Uiso 1 1 calc R U . . .
C15B C 0.1702(4) 0.67710(10) 0.50241(15) 0.0387(8) Uani 1 1 d . . . . .
H15B H 0.217713 0.652652 0.491993 0.046 Uiso 1 1 calc R U . . .
C16B C 0.2434(4) 0.71439(9) 0.50500(14) 0.0326(7) Uani 1 1 d . . . . .
C17B C 0.3942(4) 0.71797(10) 0.48750(17) 0.0425(8) Uani 1 1 d . . . . .
H17C H 0.389342 0.718132 0.445133 0.051 Uiso 1 1 calc R U . . .
H17D H 0.449897 0.693272 0.501140 0.051 Uiso 1 1 calc R U . . .
C21B C 0.1201(4) 0.82599(9) 0.63616(14) 0.0329(7) Uani 1 1 d . . . . .
H21C H 0.140976 0.853573 0.652932 0.040 Uiso 1 1 calc R U . . .
H21D H 0.031808 0.815402 0.652093 0.040 Uiso 1 1 calc R U . . .
C22B C 0.2444(4) 0.79805(9) 0.65460(13) 0.0296(6) Uani 1 1 d . . . . .
C23B C 0.2654(4) 0.78500(10) 0.71067(14) 0.0376(7) Uani 1 1 d . . . . .
H23B H 0.198311 0.792510 0.737233 0.045 Uiso 1 1 calc R U . . .
C24B C 0.3843(4) 0.76098(11) 0.72796(14) 0.0393(8) Uani 1 1 d . . . . .
H24B H 0.402063 0.752583 0.766798 0.047 Uiso 1 1 calc R U . . .
C25B C 0.4771(4) 0.74930(10) 0.68804(14) 0.0349(7) Uani 1 1 d . . . . .
H25B H 0.559233 0.732566 0.699158 0.042 Uiso 1 1 calc R U . . .
C26B C 0.4500(3) 0.76209(8) 0.63170(13) 0.0268(6) Uani 1 1 d . . . . .
C27B C 0.5500(3) 0.74940(9) 0.58799(14) 0.0316(7) Uani 1 1 d . . . . .
H27C H 0.561837 0.719112 0.589848 0.038 Uiso 1 1 calc R U . . .
H27D H 0.646663 0.761794 0.598595 0.038 Uiso 1 1 calc R U . . .
C31B C 0.3324(3) 0.91401(8) 0.52348(12) 0.0244(6) Uani 1 1 d . . . . .
C32B C 0.3878(3) 0.95192(9) 0.54414(13) 0.0260(6) Uani 1 1 d . . . . .
H32B H 0.470601 0.952571 0.571355 0.031 Uiso 1 1 calc R U . . .
C33B C 0.3223(3) 0.98852(9) 0.52504(13) 0.0286(6) Uani 1 1 d . . . . .
H33B H 0.360425 1.014113 0.539158 0.034 Uiso 1 1 calc R U . . .
C34B C 0.2015(3) 0.98775(9) 0.48545(13) 0.0292(6) Uani 1 1 d . . . . .
H34B H 0.156336 1.012809 0.472707 0.035 Uiso 1 1 calc R U . . .
C35B C 0.1462(3) 0.95039(9) 0.46432(13) 0.0270(6) Uani 1 1 d . . . . .
H35B H 0.063855 0.949983 0.436898 0.032 Uiso 1 1 calc R U . . .
C36B C 0.2111(3) 0.91365(9) 0.48319(12) 0.0251(6) Uani 1 1 d . . . . .
H36B H 0.172907 0.888182 0.468646 0.030 Uiso 1 1 calc R U . . .
C41B C 0.5871(3) 0.87043(8) 0.50503(12) 0.0242(6) Uani 1 1 d . . . . .
C42B C 0.5925(3) 0.84940(9) 0.45303(13) 0.0298(6) Uani 1 1 d . . . . .
H42B H 0.513333 0.832505 0.438785 0.036 Uiso 1 1 calc R U . . .
C43B C 0.7130(4) 0.85319(10) 0.42234(13) 0.0333(7) Uani 1 1 d . . . . .
H43B H 0.716473 0.838540 0.387411 0.040 Uiso 1 1 calc R U . . .
C44B C 0.8278(3) 0.87801(9) 0.44206(13) 0.0308(6) Uani 1 1 d . . . . .
H44B H 0.910390 0.880329 0.420966 0.037 Uiso 1 1 calc R U . . .
C45B C 0.8221(3) 0.89959(9) 0.49286(13) 0.0289(6) Uani 1 1 d . . . . .
H45B H 0.900858 0.916884 0.506341 0.035 Uiso 1 1 calc R U . . .
C46B C 0.7023(3) 0.89615(9) 0.52417(13) 0.0269(6) Uani 1 1 d . . . . .
H46B H 0.698864 0.911331 0.558667 0.032 Uiso 1 1 calc R U . . .
C51B C 0.4926(3) 0.87248(8) 0.61875(13) 0.0254(6) Uani 1 1 d . . . . .
C52B C 0.6174(3) 0.85175(9) 0.64123(13) 0.0294(6) Uani 1 1 d . . . . .
H52B H 0.676465 0.838177 0.615954 0.035 Uiso 1 1 calc R U . . .
C53B C 0.6568(4) 0.85060(10) 0.69958(15) 0.0366(7) Uani 1 1 d . . . . .
H53B H 0.742173 0.836348 0.714108 0.044 Uiso 1 1 calc R U . . .
C54B C 0.5708(4) 0.87042(10) 0.73701(14) 0.0382(8) Uani 1 1 d . . . . .
H54B H 0.597246 0.869677 0.777147 0.046 Uiso 1 1 calc R U . . .
C55B C 0.4474(4) 0.89109(10) 0.71554(14) 0.0362(7) Uani 1 1 d . . . . .
H55B H 0.388679 0.904534 0.741066 0.043 Uiso 1 1 calc R U . . .
C56B C 0.4080(4) 0.89245(9) 0.65695(13) 0.0294(6) Uani 1 1 d . . . . .
H56B H 0.323108 0.907015 0.642674 0.035 Uiso 1 1 calc R U . . .
Cl1 Cl 0.87330(9) 0.75382(3) 0.67615(4) 0.0441(2) Uani 1 1 d . . . . .
Cl2 Cl 0.6575(4) 0.63692(6) 0.5267(3) 0.0482(8) Uani 0.643(13) 1 d . U P A 1
Cl2' Cl 0.6837(4) 0.64064(14) 0.5576(5) 0.041(2) Uani 0.357(13) 1 d . U P A 2
C1S C 0.9036(11) 0.7118(3) 0.8088(8) 0.094(2) Uani 0.764(4) 1 d D U P B 1
H1S1 H 0.874611 0.725045 0.771432 0.113 Uiso 0.764(4) 1 calc R U P B 1
H1S2 H 0.825072 0.716282 0.834119 0.113 Uiso 0.764(4) 1 calc R U P B 1
Cl1S Cl 1.0677(3) 0.73420(6) 0.84004(11) 0.0950(8) Uani 0.764(4) 1 d D U P B 1
Cl2S Cl 0.92992(19) 0.65799(6) 0.79883(7) 0.0607(5) Uani 0.764(4) 1 d D U P B 1
C2S C 0.917(3) 0.7159(7) 0.815(3) 0.103(3) Uani 0.236(4) 1 d D U P B 2
H2S1 H 0.843834 0.732093 0.791019 0.123 Uiso 0.236(4) 1 calc R U P B 2
H2S2 H 0.914997 0.725221 0.855456 0.123 Uiso 0.236(4) 1 calc R U P B 2
Cl3S Cl 1.0936(10) 0.7235(3) 0.7920(4) 0.118(2) Uani 0.236(4) 1 d D U P B 2
Cl4S Cl 0.8745(16) 0.6620(4) 0.8097(6) 0.149(3) Uani 0.236(4) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A N2A 2.042(2) . ?
Ru1A N1A 2.122(3) . ?
Ru1A P1A 2.3070(7) . ?
Ru1A S2A 2.3186(8) . ?
Ru1A S1A 2.3228(8) . ?
Ru1A Cl1A 2.4315(7) . ?
S1A C21A 1.817(3) . ?
S1A C11A 1.821(3) . ?
S2A C27A 1.812(3) . ?
S2A C17A 1.818(4) . ?
P1A C51A 1.829(3) . ?
P1A C31A 1.830(3) . ?
P1A C41A 1.835(3) . ?
N1A C12A 1.347(4) . ?
N1A C16A 1.359(4) . ?
N2A C26A 1.353(4) . ?
N2A C22A 1.367(4) . ?
C11A C12A 1.501(5) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.393(5) . ?
C13A C14A 1.373(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.375(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.383(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.497(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C21A C22A 1.497(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.380(4) . ?
C23A C24A 1.383(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.374(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.383(4) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.503(4) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C31A C32A 1.397(4) . ?
C31A C36A 1.400(4) . ?
C32A C33A 1.388(4) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.389(5) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.381(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.384(4) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41A C42A 1.390(4) . ?
C41A C46A 1.390(4) . ?
C42A C43A 1.396(4) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.367(5) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.391(5) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.388(5) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C56A 1.399(4) . ?
C51A C52A 1.403(4) . ?
C52A C53A 1.386(5) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.383(5) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.379(5) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.383(4) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
Ru1B N2B 2.058(2) . ?
Ru1B N1B 2.103(2) . ?
Ru1B P1B 2.3082(7) . ?
Ru1B S1B 2.3121(7) . ?
Ru1B S2B 2.3141(7) . ?
Ru1B Cl1B 2.4269(8) . ?
S1B C21B 1.810(3) . ?
S1B C11B 1.819(3) . ?
S2B C27B 1.815(3) . ?
S2B C17B 1.819(3) . ?
P1B C51B 1.830(3) . ?
P1B C41B 1.830(3) . ?
P1B C31B 1.838(3) . ?
N1B C12B 1.350(4) . ?
N1B C16B 1.358(4) . ?
N2B C26B 1.355(4) . ?
N2B C22B 1.360(4) . ?
C11B C12B 1.498(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.387(4) . ?
C13B C14B 1.379(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.386(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.386(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.493(5) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C21B C22B 1.495(5) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.377(5) . ?
C23B C24B 1.377(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.380(5) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.385(4) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.500(4) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C31B C36B 1.397(4) . ?
C31B C32B 1.402(4) . ?
C32B C33B 1.389(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.384(5) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.390(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.389(4) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C41B C46B 1.394(4) . ?
C41B C42B 1.402(4) . ?
C42B C43B 1.386(4) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.378(5) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.387(4) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.388(4) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51B C52B 1.396(4) . ?
C51B C56B 1.401(4) . ?
C52B C53B 1.383(5) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.394(5) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.378(5) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.388(5) . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C1S Cl1S 1.777(11) . ?
C1S Cl2S 1.783(8) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl3S 1.788(17) . ?
C2S Cl4S 1.796(16) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

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
N2A Ru1A N1A 82.61(9) . . ?
N2A Ru1A P1A 92.46(7) . . ?
N1A Ru1A P1A 174.74(7) . . ?
N2A Ru1A S2A 85.30(7) . . ?
N1A Ru1A S2A 84.06(8) . . ?
P1A Ru1A S2A 93.74(3) . . ?
N2A Ru1A S1A 84.97(7) . . ?
N1A Ru1A S1A 83.97(8) . . ?
P1A Ru1A S1A 97.47(3) . . ?
S2A Ru1A S1A 165.44(3) . . ?
N2A Ru1A Cl1A 172.95(7) . . ?
N1A Ru1A Cl1A 91.55(7) . . ?
P1A Ru1A Cl1A 93.49(3) . . ?
S2A Ru1A Cl1A 98.07(3) . . ?
S1A Ru1A Cl1A 90.52(3) . . ?
C21A S1A C11A 101.68(16) . . ?
C21A S1A Ru1A 97.26(10) . . ?
C11A S1A Ru1A 100.31(12) . . ?
C27A S2A C17A 101.06(18) . . ?
C27A S2A Ru1A 99.11(10) . . ?
C17A S2A Ru1A 98.62(14) . . ?
C51A P1A C31A 106.37(14) . . ?
C51A P1A C41A 101.50(14) . . ?
C31A P1A C41A 100.89(13) . . ?
C51A P1A Ru1A 111.36(9) . . ?
C31A P1A Ru1A 114.93(10) . . ?
C41A P1A Ru1A 120.09(10) . . ?
C12A N1A C16A 119.6(3) . . ?
C12A N1A Ru1A 120.0(2) . . ?
C16A N1A Ru1A 119.0(2) . . ?
C26A N2A C22A 119.0(3) . . ?
C26A N2A Ru1A 120.80(19) . . ?
C22A N2A Ru1A 120.00(19) . . ?
C12A C11A S1A 114.7(2) . . ?
C12A C11A H11A 108.6 . . ?
S1A C11A H11A 108.6 . . ?
C12A C11A H11B 108.6 . . ?
S1A C11A H11B 108.6 . . ?
H11A C11A H11B 107.6 . . ?
N1A C12A C13A 120.6(3) . . ?
N1A C12A C11A 118.5(3) . . ?
C13A C12A C11A 120.9(3) . . ?
C14A C13A C12A 119.9(3) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 119.3(3) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A H14A 120.3 . . ?
C14A C15A C16A 119.4(3) . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A H15A 120.3 . . ?
N1A C16A C15A 121.2(3) . . ?
N1A C16A C17A 117.2(3) . . ?
C15A C16A C17A 121.5(3) . . ?
C16A C17A S2A 113.4(2) . . ?
C16A C17A H17A 108.9 . . ?
S2A C17A H17A 108.9 . . ?
C16A C17A H17B 108.9 . . ?
S2A C17A H17B 108.9 . . ?
H17A C17A H17B 107.7 . . ?
C22A C21A S1A 113.1(2) . . ?
C22A C21A H21A 109.0 . . ?
S1A C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
S1A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
N2A C22A C23A 121.2(3) . . ?
N2A C22A C21A 117.6(3) . . ?
C23A C22A C21A 121.0(3) . . ?
C22A C23A C24A 119.6(3) . . ?
C22A C23A H23A 120.2 . . ?
C24A C23A H23A 120.2 . . ?
C25A C24A C23A 119.1(3) . . ?
C25A C24A H24A 120.4 . . ?
C23A C24A H24A 120.4 . . ?
C24A C25A C26A 119.9(3) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
N2A C26A C25A 121.2(3) . . ?
N2A C26A C27A 118.7(3) . . ?
C25A C26A C27A 120.0(3) . . ?
C26A C27A S2A 114.4(2) . . ?
C26A C27A H27A 108.7 . . ?
S2A C27A H27A 108.7 . . ?
C26A C27A H27B 108.7 . . ?
S2A C27A H27B 108.7 . . ?
H27A C27A H27B 107.6 . . ?
C32A C31A C36A 119.4(3) . . ?
C32A C31A P1A 125.5(2) . . ?
C36A C31A P1A 115.0(2) . . ?
C33A C32A C31A 119.8(3) . . ?
C33A C32A H32A 120.1 . . ?
C31A C32A H32A 120.1 . . ?
C32A C33A C34A 120.2(3) . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A H33A 119.9 . . ?
C35A C34A C33A 120.3(3) . . ?
C35A C34A H34A 119.8 . . ?
C33A C34A H34A 119.8 . . ?
C34A C35A C36A 120.0(3) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C31A 120.3(3) . . ?
C35A C36A H36A 119.9 . . ?
C31A C36A H36A 119.9 . . ?
C42A C41A C46A 119.0(3) . . ?
C42A C41A P1A 122.2(2) . . ?
C46A C41A P1A 118.7(2) . . ?
C41A C42A C43A 119.9(3) . . ?
C41A C42A H42A 120.1 . . ?
C43A C42A H42A 120.1 . . ?
C44A C43A C42A 120.7(3) . . ?
C44A C43A H43A 119.7 . . ?
C42A C43A H43A 119.7 . . ?
C43A C44A C45A 120.0(3) . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C46A C45A C44A 119.6(3) . . ?
C46A C45A H45A 120.2 . . ?
C44A C45A H45A 120.2 . . ?
C45A C46A C41A 120.8(3) . . ?
C45A C46A H46A 119.6 . . ?
C41A C46A H46A 119.6 . . ?
C56A C51A C52A 118.2(3) . . ?
C56A C51A P1A 120.6(2) . . ?
C52A C51A P1A 120.5(2) . . ?
C53A C52A C51A 120.2(3) . . ?
C53A C52A H52A 119.9 . . ?
C51A C52A H52A 119.9 . . ?
C54A C53A C52A 120.6(3) . . ?
C54A C53A H53A 119.7 . . ?
C52A C53A H53A 119.7 . . ?
C55A C54A C53A 119.7(3) . . ?
C55A C54A H54A 120.2 . . ?
C53A C54A H54A 120.2 . . ?
C54A C55A C56A 120.4(3) . . ?
C54A C55A H55A 119.8 . . ?
C56A C55A H55A 119.8 . . ?
C55A C56A C51A 120.8(3) . . ?
C55A C56A H56A 119.6 . . ?
C51A C56A H56A 119.6 . . ?
N2B Ru1B N1B 85.67(9) . . ?
N2B Ru1B P1B 93.74(7) . . ?
N1B Ru1B P1B 179.24(7) . . ?
N2B Ru1B S1B 84.97(7) . . ?
N1B Ru1B S1B 84.60(7) . . ?
P1B Ru1B S1B 94.87(3) . . ?
N2B Ru1B S2B 85.54(7) . . ?
N1B Ru1B S2B 84.21(7) . . ?
P1B Ru1B S2B 96.23(3) . . ?
S1B Ru1B S2B 165.83(3) . . ?
N2B Ru1B Cl1B 170.95(7) . . ?
N1B Ru1B Cl1B 85.31(7) . . ?
P1B Ru1B Cl1B 95.29(3) . . ?
S1B Ru1B Cl1B 94.76(3) . . ?
S2B Ru1B Cl1B 92.97(3) . . ?
C21B S1B C11B 102.44(16) . . ?
C21B S1B Ru1B 99.07(10) . . ?
C11B S1B Ru1B 99.43(11) . . ?
C27B S2B C17B 102.57(17) . . ?
C27B S2B Ru1B 98.98(10) . . ?
C17B S2B Ru1B 98.79(12) . . ?
C51B P1B C41B 103.83(14) . . ?
C51B P1B C31B 104.28(13) . . ?
C41B P1B C31B 100.18(12) . . ?
C51B P1B Ru1B 111.17(9) . . ?
C41B P1B Ru1B 116.87(10) . . ?
C31B P1B Ru1B 118.67(10) . . ?
C12B N1B C16B 119.8(3) . . ?
C12B N1B Ru1B 120.0(2) . . ?
C16B N1B Ru1B 120.1(2) . . ?
C26B N2B C22B 118.6(3) . . ?
C26B N2B Ru1B 120.61(19) . . ?
C22B N2B Ru1B 120.6(2) . . ?
C12B C11B S1B 114.9(2) . . ?
C12B C11B H11C 108.6 . . ?
S1B C11B H11C 108.6 . . ?
C12B C11B H11D 108.6 . . ?
S1B C11B H11D 108.6 . . ?
H11C C11B H11D 107.5 . . ?
N1B C12B C13B 121.2(3) . . ?
N1B C12B C11B 118.4(3) . . ?
C13B C12B C11B 120.3(3) . . ?
C14B C13B C12B 119.1(3) . . ?
C14B C13B H13B 120.4 . . ?
C12B C13B H13B 120.4 . . ?
C13B C14B C15B 119.7(3) . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B H14B 120.2 . . ?
C16B C15B C14B 119.2(3) . . ?
C16B C15B H15B 120.4 . . ?
C14B C15B H15B 120.4 . . ?
N1B C16B C15B 120.9(3) . . ?
N1B C16B C17B 117.7(3) . . ?
C15B C16B C17B 121.3(3) . . ?
C16B C17B S2B 114.5(2) . . ?
C16B C17B H17C 108.6 . . ?
S2B C17B H17C 108.6 . . ?
C16B C17B H17D 108.6 . . ?
S2B C17B H17D 108.6 . . ?
H17C C17B H17D 107.6 . . ?
C22B C21B S1B 114.9(2) . . ?
C22B C21B H21C 108.5 . . ?
S1B C21B H21C 108.5 . . ?
C22B C21B H21D 108.5 . . ?
S1B C21B H21D 108.5 . . ?
H21C C21B H21D 107.5 . . ?
N2B C22B C23B 121.7(3) . . ?
N2B C22B C21B 118.3(3) . . ?
C23B C22B C21B 119.9(3) . . ?
C22B C23B C24B 119.5(3) . . ?
C22B C23B H23B 120.2 . . ?
C24B C23B H23B 120.2 . . ?
C23B C24B C25B 119.0(3) . . ?
C23B C24B H24B 120.5 . . ?
C25B C24B H24B 120.5 . . ?
C24B C25B C26B 119.7(3) . . ?
C24B C25B H25B 120.2 . . ?
C26B C25B H25B 120.2 . . ?
N2B C26B C25B 121.3(3) . . ?
N2B C26B C27B 118.6(3) . . ?
C25B C26B C27B 120.0(3) . . ?
C26B C27B S2B 115.6(2) . . ?
C26B C27B H27C 108.4 . . ?
S2B C27B H27C 108.4 . . ?
C26B C27B H27D 108.4 . . ?
S2B C27B H27D 108.4 . . ?
H27C C27B H27D 107.4 . . ?
C36B C31B C32B 119.0(3) . . ?
C36B C31B P1B 119.3(2) . . ?
C32B C31B P1B 121.4(2) . . ?
C33B C32B C31B 120.4(3) . . ?
C33B C32B H32B 119.8 . . ?
C31B C32B H32B 119.8 . . ?
C34B C33B C32B 120.1(3) . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 120.1(3) . . ?
C33B C34B H34B 119.9 . . ?
C35B C34B H34B 119.9 . . ?
C36B C35B C34B 120.2(3) . . ?
C36B C35B H35B 119.9 . . ?
C34B C35B H35B 119.9 . . ?
C35B C36B C31B 120.2(3) . . ?
C35B C36B H36B 119.9 . . ?
C31B C36B H36B 119.9 . . ?
C46B C41B C42B 118.9(3) . . ?
C46B C41B P1B 122.2(2) . . ?
C42B C41B P1B 118.8(2) . . ?
C43B C42B C41B 120.2(3) . . ?
C43B C42B H42B 119.9 . . ?
C41B C42B H42B 119.9 . . ?
C44B C43B C42B 120.6(3) . . ?
C44B C43B H43B 119.7 . . ?
C42B C43B H43B 119.7 . . ?
C43B C44B C45B 119.6(3) . . ?
C43B C44B H44B 120.2 . . ?
C45B C44B H44B 120.2 . . ?
C44B C45B C46B 120.6(3) . . ?
C44B C45B H45B 119.7 . . ?
C46B C45B H45B 119.7 . . ?
C45B C46B C41B 120.1(3) . . ?
C45B C46B H46B 120.0 . . ?
C41B C46B H46B 120.0 . . ?
C52B C51B C56B 118.2(3) . . ?
C52B C51B P1B 120.0(2) . . ?
C56B C51B P1B 120.8(2) . . ?
C53B C52B C51B 121.3(3) . . ?
C53B C52B H52B 119.4 . . ?
C51B C52B H52B 119.4 . . ?
C52B C53B C54B 119.8(3) . . ?
C52B C53B H53B 120.1 . . ?
C54B C53B H53B 120.1 . . ?
C55B C54B C53B 119.7(3) . . ?
C55B C54B H54B 120.1 . . ?
C53B C54B H54B 120.1 . . ?
C54B C55B C56B 120.6(3) . . ?
C54B C55B H55B 119.7 . . ?
C56B C55B H55B 119.7 . . ?
C55B C56B C51B 120.4(3) . . ?
C55B C56B H56B 119.8 . . ?
C51B C56B H56B 119.8 . . ?
Cl1S C1S Cl2S 109.5(6) . . ?
Cl1S C1S H1S1 109.8 . . ?
Cl2S C1S H1S1 109.8 . . ?
Cl1S C1S H1S2 109.8 . . ?
Cl2S C1S H1S2 109.8 . . ?
H1S1 C1S H1S2 108.2 . . ?
Cl3S C2S Cl4S 108.0(14) . . ?
Cl3S C2S H2S1 110.1 . . ?
Cl4S C2S H2S1 110.1 . . ?
Cl3S C2S H2S2 110.1 . . ?
Cl4S C2S H2S2 110.1 . . ?
H2S1 C2S H2S2 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21A S1A C11A C12A -88.1(3) . . . . ?
Ru1A S1A C11A C12A 11.7(3) . . . . ?
C16A N1A C12A C13A 0.3(4) . . . . ?
Ru1A N1A C12A C13A -166.2(2) . . . . ?
C16A N1A C12A C11A -177.7(3) . . . . ?
Ru1A N1A C12A C11A 15.8(4) . . . . ?
S1A C11A C12A N1A -18.5(4) . . . . ?
S1A C11A C12A C13A 163.5(2) . . . . ?
N1A C12A C13A C14A 0.1(5) . . . . ?
C11A C12A C13A C14A 178.1(3) . . . . ?
C12A C13A C14A C15A -0.1(5) . . . . ?
C13A C14A C15A C16A -0.3(5) . . . . ?
C12A N1A C16A C15A -0.7(5) . . . . ?
Ru1A N1A C16A C15A 165.9(2) . . . . ?
C12A N1A C16A C17A 175.9(3) . . . . ?
Ru1A N1A C16A C17A -17.5(4) . . . . ?
C14A C15A C16A N1A 0.7(5) . . . . ?
C14A C15A C16A C17A -175.8(3) . . . . ?
N1A C16A C17A S2A 31.2(4) . . . . ?
C15A C16A C17A S2A -152.2(3) . . . . ?
C27A S2A C17A C16A 74.1(3) . . . . ?
Ru1A S2A C17A C16A -27.0(3) . . . . ?
C11A S1A C21A C22A 75.1(3) . . . . ?
Ru1A S1A C21A C22A -27.0(2) . . . . ?
C26A N2A C22A C23A 0.1(4) . . . . ?
Ru1A N2A C22A C23A 175.0(2) . . . . ?
C26A N2A C22A C21A 174.9(3) . . . . ?
Ru1A N2A C22A C21A -10.2(4) . . . . ?
S1A C21A C22A N2A 27.0(4) . . . . ?
S1A C21A C22A C23A -158.3(3) . . . . ?
N2A C22A C23A C24A -0.7(5) . . . . ?
C21A C22A C23A C24A -175.3(3) . . . . ?
C22A C23A C24A C25A 0.4(5) . . . . ?
C23A C24A C25A C26A 0.4(5) . . . . ?
C22A N2A C26A C25A 0.7(4) . . . . ?
Ru1A N2A C26A C25A -174.2(2) . . . . ?
C22A N2A C26A C27A -175.1(3) . . . . ?
Ru1A N2A C26A C27A 10.0(4) . . . . ?
C24A C25A C26A N2A -1.0(5) . . . . ?
C24A C25A C26A C27A 174.8(3) . . . . ?
N2A C26A C27A S2A -15.2(4) . . . . ?
C25A C26A C27A S2A 168.9(2) . . . . ?
C17A S2A C27A C26A -88.7(3) . . . . ?
Ru1A S2A C27A C26A 12.0(2) . . . . ?
C51A P1A C31A C32A 5.7(3) . . . . ?
C41A P1A C31A C32A -99.9(3) . . . . ?
Ru1A P1A C31A C32A 129.4(2) . . . . ?
C51A P1A C31A C36A -176.4(2) . . . . ?
C41A P1A C31A C36A 78.0(2) . . . . ?
Ru1A P1A C31A C36A -52.7(2) . . . . ?
C36A C31A C32A C33A 0.9(4) . . . . ?
P1A C31A C32A C33A 178.7(2) . . . . ?
C31A C32A C33A C34A -1.8(5) . . . . ?
C32A C33A C34A C35A 1.2(5) . . . . ?
C33A C34A C35A C36A 0.3(5) . . . . ?
C34A C35A C36A C31A -1.2(5) . . . . ?
C32A C31A C36A C35A 0.6(5) . . . . ?
P1A C31A C36A C35A -177.4(2) . . . . ?
C51A P1A C41A C42A 110.4(3) . . . . ?
C31A P1A C41A C42A -140.2(3) . . . . ?
Ru1A P1A C41A C42A -12.8(3) . . . . ?
C51A P1A C41A C46A -67.0(3) . . . . ?
C31A P1A C41A C46A 42.4(3) . . . . ?
Ru1A P1A C41A C46A 169.8(2) . . . . ?
C46A C41A C42A C43A 0.0(5) . . . . ?
P1A C41A C42A C43A -177.5(2) . . . . ?
C41A C42A C43A C44A 0.0(5) . . . . ?
C42A C43A C44A C45A -0.1(5) . . . . ?
C43A C44A C45A C46A 0.4(5) . . . . ?
C44A C45A C46A C41A -0.4(5) . . . . ?
C42A C41A C46A C45A 0.3(5) . . . . ?
P1A C41A C46A C45A 177.8(2) . . . . ?
C31A P1A C51A C56A 56.5(3) . . . . ?
C41A P1A C51A C56A 161.6(2) . . . . ?
Ru1A P1A C51A C56A -69.4(2) . . . . ?
C31A P1A C51A C52A -133.0(2) . . . . ?
C41A P1A C51A C52A -27.9(3) . . . . ?
Ru1A P1A C51A C52A 101.1(2) . . . . ?
C56A C51A C52A C53A 0.6(5) . . . . ?
P1A C51A C52A C53A -170.2(3) . . . . ?
C51A C52A C53A C54A 1.3(5) . . . . ?
C52A C53A C54A C55A -2.0(5) . . . . ?
C53A C54A C55A C56A 0.7(5) . . . . ?
C54A C55A C56A C51A 1.2(5) . . . . ?
C52A C51A C56A C55A -1.8(4) . . . . ?
P1A C51A C56A C55A 168.9(2) . . . . ?
C21B S1B C11B C12B -85.5(3) . . . . ?
Ru1B S1B C11B C12B 16.1(3) . . . . ?
C16B N1B C12B C13B 3.4(5) . . . . ?
Ru1B N1B C12B C13B -173.6(3) . . . . ?
C16B N1B C12B C11B -173.0(3) . . . . ?
Ru1B N1B C12B C11B 9.9(4) . . . . ?
S1B C11B C12B N1B -18.3(4) . . . . ?
S1B C11B C12B C13B 165.3(3) . . . . ?
N1B C12B C13B C14B -2.6(5) . . . . ?
C11B C12B C13B C14B 173.8(3) . . . . ?
C12B C13B C14B C15B 0.7(6) . . . . ?
C13B C14B C15B C16B 0.3(6) . . . . ?
C12B N1B C16B C15B -2.4(5) . . . . ?
Ru1B N1B C16B C15B 174.7(2) . . . . ?
C12B N1B C16B C17B 173.7(3) . . . . ?
Ru1B N1B C16B C17B -9.2(4) . . . . ?
C14B C15B C16B N1B 0.5(5) . . . . ?
C14B C15B C16B C17B -175.4(3) . . . . ?
N1B C16B C17B S2B 22.5(4) . . . . ?
C15B C16B C17B S2B -161.4(3) . . . . ?
C27B S2B C17B C16B 79.0(3) . . . . ?
Ru1B S2B C17B C16B -22.4(3) . . . . ?
C11B S1B C21B C22B 86.7(2) . . . . ?
Ru1B S1B C21B C22B -15.2(2) . . . . ?
C26B N2B C22B C23B 1.0(4) . . . . ?
Ru1B N2B C22B C23B 176.7(2) . . . . ?
C26B N2B C22B C21B 179.3(3) . . . . ?
Ru1B N2B C22B C21B -5.0(4) . . . . ?
S1B C21B C22B N2B 14.6(4) . . . . ?
S1B C21B C22B C23B -167.1(3) . . . . ?
N2B C22B C23B C24B 1.6(5) . . . . ?
C21B C22B C23B C24B -176.7(3) . . . . ?
C22B C23B C24B C25B -2.3(5) . . . . ?
C23B C24B C25B C26B 0.5(5) . . . . ?
C22B N2B C26B C25B -2.9(4) . . . . ?
Ru1B N2B C26B C25B -178.6(2) . . . . ?
C22B N2B C26B C27B 179.0(3) . . . . ?
Ru1B N2B C26B C27B 3.3(4) . . . . ?
C24B C25B C26B N2B 2.2(5) . . . . ?
C24B C25B C26B C27B -179.8(3) . . . . ?
N2B C26B C27B S2B -8.1(4) . . . . ?
C25B C26B C27B S2B 173.7(2) . . . . ?
C17B S2B C27B C26B -93.2(2) . . . . ?
Ru1B S2B C27B C26B 8.0(2) . . . . ?
C51B P1B C31B C36B -147.6(2) . . . . ?
C41B P1B C31B C36B 105.1(2) . . . . ?
Ru1B P1B C31B C36B -23.3(3) . . . . ?
C51B P1B C31B C32B 37.6(3) . . . . ?
C41B P1B C31B C32B -69.7(3) . . . . ?
Ru1B P1B C31B C32B 161.91(19) . . . . ?
C36B C31B C32B C33B 0.4(4) . . . . ?
P1B C31B C32B C33B 175.2(2) . . . . ?
C31B C32B C33B C34B 0.1(4) . . . . ?
C32B C33B C34B C35B -0.6(4) . . . . ?
C33B C34B C35B C36B 0.6(4) . . . . ?
C34B C35B C36B C31B -0.1(4) . . . . ?
C32B C31B C36B C35B -0.4(4) . . . . ?
P1B C31B C36B C35B -175.3(2) . . . . ?
C51B P1B C41B C46B -31.9(3) . . . . ?
C31B P1B C41B C46B 75.7(3) . . . . ?
Ru1B P1B C41B C46B -154.7(2) . . . . ?
C51B P1B C41B C42B 151.4(2) . . . . ?
C31B P1B C41B C42B -101.0(2) . . . . ?
Ru1B P1B C41B C42B 28.6(3) . . . . ?
C46B C41B C42B C43B 2.1(4) . . . . ?
P1B C41B C42B C43B 179.0(2) . . . . ?
C41B C42B C43B C44B -0.9(5) . . . . ?
C42B C43B C44B C45B -0.4(5) . . . . ?
C43B C44B C45B C46B 0.5(5) . . . . ?
C44B C45B C46B C41B 0.8(4) . . . . ?
C42B C41B C46B C45B -2.1(4) . . . . ?
P1B C41B C46B C45B -178.8(2) . . . . ?
C41B P1B C51B C52B -46.8(3) . . . . ?
C31B P1B C51B C52B -151.3(2) . . . . ?
Ru1B P1B C51B C52B 79.7(2) . . . . ?
C41B P1B C51B C56B 144.9(2) . . . . ?
C31B P1B C51B C56B 40.4(3) . . . . ?
Ru1B P1B C51B C56B -88.6(2) . . . . ?
C56B C51B C52B C53B 0.4(4) . . . . ?
P1B C51B C52B C53B -168.2(2) . . . . ?
C51B C52B C53B C54B 0.0(5) . . . . ?
C52B C53B C54B C55B -0.1(5) . . . . ?
C53B C54B C55B C56B -0.2(5) . . . . ?
C54B C55B C56B C51B 0.6(5) . . . . ?
C52B C51B C56B C55B -0.7(4) . . . . ?
P1B C51B C56B C55B 167.9(2) . . . . ?

_refine_diff_density_max         0.816
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.089




