# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_Compond_2
_database_code_depnum_ccdc_archive 'CCDC 2127364'
loop_
_audit_author_name
_audit_author_address
'santosh dubey'
;Kurushetra University
India
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 N6 Ru S2'
_chemical_formula_sum            'C18 H14 N6 Ru S2'
_chemical_formula_weight         479.54

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

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

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

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

_cell_length_a                   12.707(3)
_cell_length_b                   9.5980(19)
_cell_length_c                   14.964(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.51(3)
_cell_angle_gamma                90
_cell_volume                     1824.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    566(2)
_cell_measurement_reflns_used    38443
_cell_measurement_theta_min      2.0410
_cell_measurement_theta_max      27.2760

_exptl_crystal_description       block
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.104
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      566(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            51539
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4037
_reflns_number_gt                3731
_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-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+0.8524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4037
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.73770(2) 0.55612(2) 0.70130(2) 0.03132(6) Uani 1 1 d . . . . .
S1 S 0.57014(4) 0.55991(5) 0.77543(4) 0.04652(13) Uani 1 1 d . . . . .
S2 S 0.85628(4) 0.58344(5) 0.57700(3) 0.04125(12) Uani 1 1 d . . . . .
N1 N 0.78453(12) 0.38219(16) 0.76961(10) 0.0368(3) Uani 1 1 d . . . . .
N2 N 0.85222(12) 0.63551(16) 0.78530(9) 0.0360(3) Uani 1 1 d . . . . .
N3 N 0.62243(12) 0.45715(15) 0.62767(10) 0.0368(3) Uani 1 1 d . . . . .
N4 N 0.44159(14) 0.41865(19) 0.65668(14) 0.0532(5) Uani 1 1 d . . . . .
N5 N 0.71153(11) 0.73858(15) 0.63272(9) 0.0335(3) Uani 1 1 d . . . . .
N6 N 0.79954(14) 0.83765(19) 0.50928(12) 0.0505(4) Uani 1 1 d . . . . .
C1 C 0.53624(15) 0.47045(19) 0.67856(13) 0.0401(4) Uani 1 1 d . . . . .
C2 C 0.4368(2) 0.3448(2) 0.58063(17) 0.0619(6) Uani 1 1 d . . . . .
H2 H 0.372340 0.306028 0.563260 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5206(2) 0.3229(2) 0.52706(16) 0.0602(6) Uani 1 1 d . . . . .
H3 H 0.514253 0.268778 0.475629 0.072 Uiso 1 1 calc R U . . .
C4 C 0.61454(18) 0.3838(2) 0.55208(14) 0.0478(5) Uani 1 1 d . . . . .
H4 H 0.672793 0.373872 0.516285 0.057 Uiso 1 1 calc R U . . .
C5 C 0.78555(13) 0.73694(19) 0.56815(11) 0.0356(4) Uani 1 1 d . . . . .
C6 C 0.73347(19) 0.9456(2) 0.51467(17) 0.0566(6) Uani 1 1 d . . . . .
H6 H 0.739914 1.017707 0.473660 0.068 Uiso 1 1 calc R U . . .
C7 C 0.65684(18) 0.9562(2) 0.57704(17) 0.0530(5) Uani 1 1 d . . . . .
H7 H 0.612475 1.033203 0.578780 0.064 Uiso 1 1 calc R U . . .
C8 C 0.64821(15) 0.8485(2) 0.63694(13) 0.0426(4) Uani 1 1 d . . . . .
H8 H 0.597711 0.852567 0.680735 0.051 Uiso 1 1 calc R U . . .
C9 C 0.73572(17) 0.2577(2) 0.76801(15) 0.0482(5) Uani 1 1 d . . . . .
H9 H 0.677186 0.245784 0.730157 0.058 Uiso 1 1 calc R U . . .
C10 C 0.76899(18) 0.1474(2) 0.82014(16) 0.0575(6) Uani 1 1 d . . . . .
H10 H 0.733253 0.062878 0.817559 0.069 Uiso 1 1 calc R U . . .
C11 C 0.85558(19) 0.1634(2) 0.87604(15) 0.0591(6) Uani 1 1 d . . . . .
H11 H 0.879544 0.089679 0.911401 0.071 Uiso 1 1 calc R U . . .
C12 C 0.90598(17) 0.2889(2) 0.87904(13) 0.0502(5) Uani 1 1 d . . . . .
H12 H 0.965215 0.300896 0.916079 0.060 Uiso 1 1 calc R U . . .
C13 C 0.86882(14) 0.3985(2) 0.82683(12) 0.0381(4) Uani 1 1 d . . . . .
C14 C 0.91174(15) 0.5395(2) 0.83001(12) 0.0387(4) Uani 1 1 d . . . . .
C15 C 1.00411(17) 0.5766(3) 0.87551(14) 0.0533(5) Uani 1 1 d . . . . .
H15 H 1.044737 0.508941 0.904505 0.064 Uiso 1 1 calc R U . . .
C16 C 1.03532(18) 0.7134(3) 0.87760(14) 0.0599(6) Uani 1 1 d . . . . .
H16 H 1.097778 0.739162 0.906891 0.072 Uiso 1 1 calc R U . . .
C17 C 0.97315(18) 0.8112(3) 0.83595(14) 0.0556(6) Uani 1 1 d . . . . .
H17 H 0.991508 0.904963 0.838352 0.067 Uiso 1 1 calc R U . . .
C18 C 0.88329(17) 0.7695(2) 0.79053(13) 0.0468(5) Uani 1 1 d . . . . .
H18 H 0.841929 0.836953 0.762049 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.0381(15) . ?
Ru1 N3 2.0437(16) . ?
Ru1 N2 2.0449(16) . ?
Ru1 N5 2.0525(15) . ?
Ru1 S1 2.4269(9) . ?
Ru1 S2 2.4386(9) . ?
S1 C1 1.729(2) . ?
S2 C5 1.7291(19) . ?
N1 C9 1.347(2) . ?
N1 C13 1.363(2) . ?
N2 C18 1.347(2) . ?
N2 C14 1.357(2) . ?
N3 C4 1.334(2) . ?
N3 C1 1.356(3) . ?
N4 C1 1.334(3) . ?
N4 C2 1.341(3) . ?
N5 C8 1.329(2) . ?
N5 C5 1.366(2) . ?
N6 C5 1.323(2) . ?
N6 C6 1.337(3) . ?
C2 C3 1.366(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.370(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.375(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.459(3) . ?
C14 C15 1.388(3) . ?
C15 C16 1.371(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N3 94.90(6) . . ?
N1 Ru1 N2 78.65(6) . . ?
N3 Ru1 N2 173.16(6) . . ?
N1 Ru1 N5 172.30(6) . . ?
N3 Ru1 N5 91.30(6) . . ?
N2 Ru1 N5 95.32(6) . . ?
N1 Ru1 S1 91.79(5) . . ?
N3 Ru1 S1 68.19(5) . . ?
N2 Ru1 S1 109.40(5) . . ?
N5 Ru1 S1 94.77(4) . . ?
N1 Ru1 S2 107.01(5) . . ?
N3 Ru1 S2 95.01(5) . . ?
N2 Ru1 S2 89.13(4) . . ?
N5 Ru1 S2 67.80(4) . . ?
S1 Ru1 S2 156.09(2) . . ?
C1 S1 Ru1 79.14(7) . . ?
C5 S2 Ru1 79.61(6) . . ?
C9 N1 C13 117.87(17) . . ?
C9 N1 Ru1 126.15(14) . . ?
C13 N1 Ru1 115.80(13) . . ?
C18 N2 C14 117.45(17) . . ?
C18 N2 Ru1 126.46(14) . . ?
C14 N2 Ru1 115.36(12) . . ?
C4 N3 C1 118.81(17) . . ?
C4 N3 Ru1 137.68(15) . . ?
C1 N3 Ru1 103.38(12) . . ?
C1 N4 C2 115.2(2) . . ?
C8 N5 C5 118.14(16) . . ?
C8 N5 Ru1 138.05(13) . . ?
C5 N5 Ru1 103.79(11) . . ?
C5 N6 C6 115.49(17) . . ?
N4 C1 N3 124.28(19) . . ?
N4 C1 S1 126.42(17) . . ?
N3 C1 S1 109.29(14) . . ?
N4 C2 C3 124.1(2) . . ?
N4 C2 H2 118.0 . . ?
C3 C2 H2 118.0 . . ?
C2 C3 C4 117.4(2) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
N3 C4 C3 120.1(2) . . ?
N3 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N6 C5 N5 124.72(17) . . ?
N6 C5 S2 126.50(14) . . ?
N5 C5 S2 108.78(13) . . ?
N6 C6 C7 123.9(2) . . ?
N6 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C6 C7 C8 117.28(19) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
N5 C8 C7 120.48(18) . . ?
N5 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N1 C9 C10 122.6(2) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N1 C13 C12 121.16(19) . . ?
N1 C13 C14 114.47(16) . . ?
C12 C13 C14 124.33(18) . . ?
N2 C14 C15 121.37(19) . . ?
N2 C14 C13 114.24(16) . . ?
C15 C14 C13 124.38(19) . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 119.3(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N2 C18 C17 123.1(2) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?

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
C2 N4 C1 N3 2.8(3) . . . . ?
C2 N4 C1 S1 -175.48(16) . . . . ?
C4 N3 C1 N4 -2.4(3) . . . . ?
Ru1 N3 C1 N4 -179.00(16) . . . . ?
C4 N3 C1 S1 176.10(14) . . . . ?
Ru1 N3 C1 S1 -0.47(14) . . . . ?
Ru1 S1 C1 N4 178.88(18) . . . . ?
Ru1 S1 C1 N3 0.39(11) . . . . ?
C1 N4 C2 C3 -0.6(3) . . . . ?
N4 C2 C3 C4 -1.8(3) . . . . ?
C1 N3 C4 C3 -0.2(3) . . . . ?
Ru1 N3 C4 C3 174.82(15) . . . . ?
C2 C3 C4 N3 2.2(3) . . . . ?
C6 N6 C5 N5 -1.3(3) . . . . ?
C6 N6 C5 S2 178.81(17) . . . . ?
C8 N5 C5 N6 0.4(3) . . . . ?
Ru1 N5 C5 N6 -178.05(16) . . . . ?
C8 N5 C5 S2 -179.73(14) . . . . ?
Ru1 N5 C5 S2 1.83(13) . . . . ?
Ru1 S2 C5 N6 178.36(18) . . . . ?
Ru1 S2 C5 N5 -1.52(11) . . . . ?
C5 N6 C6 C7 1.2(4) . . . . ?
N6 C6 C7 C8 -0.2(4) . . . . ?
C5 N5 C8 C7 0.7(3) . . . . ?
Ru1 N5 C8 C7 178.46(16) . . . . ?
C6 C7 C8 N5 -0.8(3) . . . . ?
C13 N1 C9 C10 -1.3(3) . . . . ?
Ru1 N1 C9 C10 -176.14(16) . . . . ?
N1 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C9 N1 C13 C12 2.6(3) . . . . ?
Ru1 N1 C13 C12 178.00(14) . . . . ?
C9 N1 C13 C14 -175.09(17) . . . . ?
Ru1 N1 C13 C14 0.3(2) . . . . ?
C11 C12 C13 N1 -2.4(3) . . . . ?
C11 C12 C13 C14 175.10(19) . . . . ?
C18 N2 C14 C15 -3.3(3) . . . . ?
Ru1 N2 C14 C15 167.48(15) . . . . ?
C18 N2 C14 C13 175.54(16) . . . . ?
Ru1 N2 C14 C13 -13.64(19) . . . . ?
N1 C13 C14 N2 8.8(2) . . . . ?
C12 C13 C14 N2 -168.90(17) . . . . ?
N1 C13 C14 C15 -172.40(18) . . . . ?
C12 C13 C14 C15 9.9(3) . . . . ?
N2 C14 C15 C16 1.6(3) . . . . ?
C13 C14 C15 C16 -177.15(19) . . . . ?
C14 C15 C16 C17 1.3(3) . . . . ?
C15 C16 C17 C18 -2.3(3) . . . . ?
C14 N2 C18 C17 2.3(3) . . . . ?
Ru1 N2 C18 C17 -167.38(15) . . . . ?
C16 C17 C18 N2 0.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#C8 H8 S1  0.93 3.00 3.705(2) 133.6 2_656 yes 
#C9 H9 N3  0.93 2.63 3.161(3) 117.2 . yes 
#C10 H10 N4  0.93 2.65 3.486(3) 149.2 2_646 yes 
C8 H8 N4 0.93 2.58 3.388(3) 146.1 2_656 yes
C17 H17 S2 0.93 2.85 3.616(2) 139.8 2_756 yes
#C18 H18 N5  0.93 2.69 3.187(3) 114.6 . yes 

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2127365'
loop_
_audit_author_name
_audit_author_address
'santosh dubey'
;Kurushetra University
India
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H18 N4 O2 Ru S4'
_chemical_formula_sum            'C12 H18 N4 O2 Ru S4'
_chemical_formula_weight         479.61

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.7042(2)
_cell_length_b                   9.35780(10)
_cell_length_c                   25.3944(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3731.88(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    566(2)
_cell_measurement_reflns_used    33210
_cell_measurement_theta_min      3.3820
_cell_measurement_theta_max      27.2540

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.299
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      566(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53042
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.209
_diffrn_reflns_theta_max         27.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4105
_reflns_number_gt                3534
_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-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+1.7158P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00131(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4105
_refine_ls_number_parameters     224
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.46411(2) 0.68558(2) 0.63393(2) 0.03289(7) Uani 1 1 d . U . . .
S1 S 0.41224(5) 0.93202(6) 0.63471(2) 0.05691(17) Uani 1 1 d . . . . .
S2 S 0.50518(4) 0.66809(7) 0.72532(2) 0.05332(16) Uani 1 1 d . U . . .
S3 S 0.48718(4) 0.45517(6) 0.61537(2) 0.04558(14) Uani 1 1 d . . . . .
S4 S 0.58853(3) 0.74776(7) 0.59748(2) 0.04789(14) Uani 1 1 d D U . . .
O1 O 0.49693(13) 0.42216(18) 0.55905(6) 0.0681(5) Uani 1 1 d . . . . .
O2 O 0.65942(11) 0.6440(2) 0.59772(8) 0.0792(6) Uani 1 1 d . . . . .
N1 N 0.39244(10) 0.73408(17) 0.56749(6) 0.0359(4) Uani 1 1 d . . . . .
N2 N 0.30883(13) 0.9404(2) 0.54895(9) 0.0606(5) Uani 1 1 d . . . . .
N3 N 0.36009(10) 0.64180(18) 0.68287(6) 0.0378(4) Uani 1 1 d . . . . .
N4 N 0.35447(13) 0.6309(2) 0.77646(7) 0.0562(5) Uani 1 1 d . . . . .
C1 C 0.36438(14) 0.8687(2) 0.57833(9) 0.0458(5) Uani 1 1 d . . . . .
C2 C 0.28466(16) 0.8745(3) 0.50463(11) 0.0637(7) Uani 1 1 d . . . . .
H2 H 0.245702 0.920682 0.482936 0.076 Uiso 1 1 calc R U . . .
C3 C 0.31374(15) 0.7438(3) 0.48944(9) 0.0552(6) Uani 1 1 d . . . . .
H3 H 0.297397 0.703942 0.457458 0.066 Uiso 1 1 calc R U . . .
C4 C 0.36815(13) 0.6724(2) 0.52292(8) 0.0429(5) Uani 1 1 d . . . . .
H4 H 0.387721 0.581563 0.514320 0.051 Uiso 1 1 calc R U . . .
C5 C 0.39699(14) 0.6442(2) 0.73139(8) 0.0424(5) Uani 1 1 d . . . . .
C6 C 0.27047(16) 0.6148(3) 0.77176(10) 0.0652(7) Uani 1 1 d . . . . .
H6 H 0.238461 0.606905 0.802438 0.078 Uiso 1 1 calc R U . . .
C7 C 0.22847(15) 0.6093(3) 0.72470(10) 0.0639(7) Uani 1 1 d . . . . .
H7 H 0.169805 0.596428 0.723119 0.077 Uiso 1 1 calc R U . . .
C8 C 0.27639(13) 0.6236(3) 0.67990(9) 0.0497(5) Uani 1 1 d . . . . .
H8 H 0.250038 0.620601 0.647125 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5734(2) 0.3735(3) 0.64872(11) 0.0801(9) Uani 1 1 d . . . . .
H9A H 0.625707 0.418426 0.638312 0.120 Uiso 1 1 calc R U . . .
H9B H 0.575431 0.273760 0.639885 0.120 Uiso 1 1 calc R U . . .
H9C H 0.565819 0.383864 0.686032 0.120 Uiso 1 1 calc R U . . .
C10 C 0.4029(2) 0.3449(3) 0.63902(13) 0.0820(10) Uani 1 1 d . . . . .
H10A H 0.400251 0.351101 0.676721 0.123 Uiso 1 1 calc R U . . .
H10B H 0.413136 0.247667 0.628818 0.123 Uiso 1 1 calc R U . . .
H10C H 0.349885 0.376681 0.624262 0.123 Uiso 1 1 calc R U . . .
C11 C 0.57769(16) 0.8071(3) 0.53141(9) 0.0609(7) Uani 1 1 d D . . . .
H11A H 0.557337 0.729906 0.509937 0.091 Uiso 1 1 calc R U . . .
H11B H 0.631992 0.838653 0.518518 0.091 Uiso 1 1 calc R U . . .
H11C H 0.537876 0.884874 0.530064 0.091 Uiso 1 1 calc R U . . .
C12 C 0.6367(11) 0.8922(15) 0.6326(7) 0.075(3) Uani 0.61(4) 1 d D U P A 1
H12A H 0.648335 0.862973 0.668110 0.113 Uiso 0.61(4) 1 calc R U P A 1
H12B H 0.598673 0.972563 0.632940 0.113 Uiso 0.61(4) 1 calc R U P A 1
H12C H 0.688970 0.918802 0.615610 0.113 Uiso 0.61(4) 1 calc R U P A 1
C12' C 0.619(2) 0.924(2) 0.6181(13) 0.093(6) Uani 0.39(4) 1 d D U P A 2
H12D H 0.609720 0.933824 0.655311 0.140 Uiso 0.39(4) 1 calc R U P A 2
H12E H 0.584759 0.993602 0.599746 0.140 Uiso 0.39(4) 1 calc R U P A 2
H12F H 0.677778 0.939831 0.610204 0.140 Uiso 0.39(4) 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 N1 2.0782(16) . ?
Ru1 N3 2.0931(16) . ?
Ru1 S3 2.2365(5) . ?
Ru1 S4 2.2391(5) . ?
Ru1 S2 2.4142(6) . ?
Ru1 S1 2.4459(6) . ?
S1 C1 1.722(2) . ?
S2 C5 1.721(2) . ?
S3 O1 1.4713(16) . ?
S3 C9 1.771(3) . ?
S3 C10 1.782(3) . ?
S4 O2 1.4770(19) . ?
S4 C11 1.775(2) . ?
S4 C12 1.788(5) . ?
S4 C12' 1.797(7) . ?
N1 C4 1.327(3) . ?
N1 C1 1.363(3) . ?
N2 C1 1.329(3) . ?
N2 C2 1.338(3) . ?
N3 C8 1.327(3) . ?
N3 C5 1.362(2) . ?
N4 C5 1.331(3) . ?
N4 C6 1.333(3) . ?
C2 C3 1.361(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.366(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.371(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N3 95.86(6) . . ?
N1 Ru1 S3 97.31(5) . . ?
N3 Ru1 S3 93.61(5) . . ?
N1 Ru1 S4 94.60(5) . . ?
N3 Ru1 S4 167.80(5) . . ?
S3 Ru1 S4 91.26(2) . . ?
N1 Ru1 S2 160.03(5) . . ?
N3 Ru1 S2 67.94(5) . . ?
S3 Ru1 S2 95.39(2) . . ?
S4 Ru1 S2 100.48(2) . . ?
N1 Ru1 S1 67.68(5) . . ?
N3 Ru1 S1 85.40(5) . . ?
S3 Ru1 S1 164.71(2) . . ?
S4 Ru1 S1 92.80(2) . . ?
S2 Ru1 S1 98.34(2) . . ?
C1 S1 Ru1 79.30(7) . . ?
C5 S2 Ru1 80.28(7) . . ?
O1 S3 C9 107.14(13) . . ?
O1 S3 C10 106.46(14) . . ?
C9 S3 C10 99.02(16) . . ?
O1 S3 Ru1 115.10(7) . . ?
C9 S3 Ru1 116.07(12) . . ?
C10 S3 Ru1 111.51(10) . . ?
O2 S4 C11 106.37(12) . . ?
O2 S4 C12 100.1(6) . . ?
C11 S4 C12 106.0(7) . . ?
O2 S4 C12' 113.8(12) . . ?
C11 S4 C12' 90.7(12) . . ?
O2 S4 Ru1 119.02(8) . . ?
C11 S4 Ru1 112.85(9) . . ?
C12 S4 Ru1 111.1(6) . . ?
C12' S4 Ru1 110.4(9) . . ?
C4 N1 C1 118.78(18) . . ?
C4 N1 Ru1 138.88(14) . . ?
C1 N1 Ru1 102.31(13) . . ?
C1 N2 C2 115.2(2) . . ?
C8 N3 C5 118.36(18) . . ?
C8 N3 Ru1 139.82(15) . . ?
C5 N3 Ru1 101.65(13) . . ?
C5 N4 C6 115.5(2) . . ?
N2 C1 N1 124.4(2) . . ?
N2 C1 S1 125.41(18) . . ?
N1 C1 S1 110.16(15) . . ?
N2 C2 C3 123.9(2) . . ?
N2 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 118.0(2) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
N1 C4 C3 119.6(2) . . ?
N1 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N4 C5 N3 124.3(2) . . ?
N4 C5 S2 125.78(17) . . ?
N3 C5 S2 109.95(15) . . ?
N4 C6 C7 124.1(2) . . ?
N4 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C6 C7 C8 117.2(2) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
N3 C8 C7 120.6(2) . . ?
N3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
S3 C9 H9A 109.5 . . ?
S3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S3 C10 H10A 109.5 . . ?
S3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S4 C11 H11A 109.5 . . ?
S4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S4 C12 H12A 109.5 . . ?
S4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S4 C12' H12D 109.5 . . ?
S4 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
S4 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 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
C2 N2 C1 N1 -4.0(3) . . . . ?
C2 N2 C1 S1 175.12(18) . . . . ?
C4 N1 C1 N2 5.0(3) . . . . ?
Ru1 N1 C1 N2 -173.40(19) . . . . ?
C4 N1 C1 S1 -174.22(15) . . . . ?
Ru1 N1 C1 S1 7.34(16) . . . . ?
Ru1 S1 C1 N2 174.6(2) . . . . ?
Ru1 S1 C1 N1 -6.20(13) . . . . ?
C1 N2 C2 C3 -0.2(4) . . . . ?
N2 C2 C3 C4 3.2(4) . . . . ?
C1 N1 C4 C3 -1.7(3) . . . . ?
Ru1 N1 C4 C3 176.03(16) . . . . ?
C2 C3 C4 N1 -2.2(3) . . . . ?
C6 N4 C5 N3 -0.2(4) . . . . ?
C6 N4 C5 S2 179.3(2) . . . . ?
C8 N3 C5 N4 -0.7(3) . . . . ?
Ru1 N3 C5 N4 175.4(2) . . . . ?
C8 N3 C5 S2 179.76(17) . . . . ?
Ru1 N3 C5 S2 -4.11(16) . . . . ?
Ru1 S2 C5 N4 -176.0(2) . . . . ?
Ru1 S2 C5 N3 3.54(14) . . . . ?
C5 N4 C6 C7 1.1(4) . . . . ?
N4 C6 C7 C8 -1.1(5) . . . . ?
C5 N3 C8 C7 0.7(3) . . . . ?
Ru1 N3 C8 C7 -173.38(19) . . . . ?
C6 C7 C8 N3 0.1(4) . . . . ?

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
#C7 H7 S2  0.93 2.97 3.769(2) 144.4 6_557 yes 
#C7 H7 S1  0.93 3.01 3.586(3) 121.5 8_655 yes 
#C9 H9C S2  0.96 3.00 3.540(3) 117.3 . yes 
#C10 H10B S1  0.96 2.96 3.868(3) 158.8 1_545 yes 
#C12^a H12B^a S1  0.96 2.95 3.545(18) 121.1 . yes 
C4 H4 O1 0.93 2.54 3.227(3) 130.9 . yes
C4 H4 O1 0.93 2.60 3.099(3) 114.3 5_666 yes
C11 H11A O1 0.96 2.41 3.355(3) 166.9 5_666 yes
C2 H2 O2 0.93 2.53 3.264(3) 136.1 4_466 yes
C9 H9A O2 0.96 2.41 3.148(4) 133.6 . yes
C12'^b H12D^b N4 0.96 2.59 3.33(2) 133.8 3_656 yes

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_rmt_sq
_database_code_depnum_ccdc_archive 'CCDC 2127366'
loop_
_audit_author_name
_audit_author_address
'santosh dubey'
;Kurushetra University
India
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 N10 Ru S2 [+ solvent]'
_chemical_formula_sum            'C26 H18 N10 Ru S2 [+ solvent]'
_chemical_formula_weight         635.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

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

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

_cell_length_a                   9.05910(10)
_cell_length_b                   16.1092(2)
_cell_length_c                   18.9209(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.5500(10)
_cell_angle_gamma                90
_cell_volume                     2714.54(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    566(2)
_cell_measurement_reflns_used    40562
_cell_measurement_theta_min      2.1860
_cell_measurement_theta_max      26.9520

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.768
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      566(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            79765
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         27.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5953
_reflns_number_gt                4903
_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 1.171.40.82a (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-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_refine_special_details          
;
Partial occupancy, disordered solvent motifs were found in the crystal lattice,
which could not be refined. Most likely solvents are methylene chloride
(which may have come from our first attempt at crystallization from this
solvent) and water. Therefore, Platon/Squeeze was used to remove the
solvent contribution in the final refinement. The lattice contains total
Solvent Accessible Volume of 226 Å³ and a total of
52 electrons were found in Solvent Accessible Volume.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+0.6250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5953
_refine_ls_number_parameters     407
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.13301(2) 0.18070(2) 0.47900(2) 0.03899(7) Uani 1 1 d D . . . .
S1 S 0.21046(7) 0.30821(3) 0.43525(4) 0.05546(16) Uani 1 1 d . . . . .
S2 S 0.09827(7) 0.07200(4) 0.56384(3) 0.05732(16) Uani 1 1 d D . . . .
N1 N 0.00662(17) 0.14168(10) 0.39313(8) 0.0376(4) Uani 1 1 d . . . . .
N2 N -0.23216(19) 0.13533(11) 0.31989(9) 0.0440(4) Uani 1 1 d . . . . .
N3 N -0.02509(19) 0.05983(10) 0.28900(9) 0.0432(4) Uani 1 1 d . . . . .
N4 N 0.28171(18) 0.10902(10) 0.43439(9) 0.0418(4) Uani 1 1 d . . . . .
N5 N -0.06856(18) 0.23534(10) 0.48772(9) 0.0414(4) Uani 1 1 d . . . . .
N6 N -0.2030(2) 0.02189(14) 0.16038(11) 0.0672(6) Uani 1 1 d . . . . .
N9 N 0.2488(2) 0.23504(12) 0.31301(10) 0.0558(5) Uani 1 1 d . . . . .
N10 N 0.3659(2) 0.36532(12) 0.34230(11) 0.0604(5) Uani 1 1 d . . . . .
C1 C -0.1403(2) 0.16293(12) 0.37713(11) 0.0389(4) Uani 1 1 d . . . . .
C2 C -0.1701(2) 0.08482(13) 0.27693(11) 0.0424(5) Uani 1 1 d . . . . .
C3 C 0.0590(2) 0.08909(12) 0.34772(11) 0.0395(4) Uani 1 1 d . . . . .
C4 C -0.2697(2) 0.05312(13) 0.21167(11) 0.0457(5) Uani 1 1 d . . . . .
C5 C -0.4231(3) 0.05497(17) 0.20536(13) 0.0605(6) Uani 1 1 d . . . . .
H5 H -0.466701 0.081374 0.240131 0.073 Uiso 1 1 calc R U . . .
C6 C -0.5111(3) 0.01792(19) 0.14786(15) 0.0729(8) Uani 1 1 d . . . . .
H6 H -0.614928 0.016283 0.143990 0.087 Uiso 1 1 calc R U . . .
C7 C -0.4440(4) -0.01661(19) 0.09630(16) 0.0814(9) Uani 1 1 d . . . . .
H7 H -0.500755 -0.043262 0.056867 0.098 Uiso 1 1 calc R U . . .
C8 C -0.2922(4) -0.0114(2) 0.10353(15) 0.0839(9) Uani 1 1 d . . . . .
H8 H -0.247929 -0.032279 0.066613 0.101 Uiso 1 1 calc R U . . .
C9 C -0.1826(2) 0.21850(12) 0.43154(11) 0.0400(4) Uani 1 1 d . . . . .
C10 C -0.3252(2) 0.25010(14) 0.42742(12) 0.0499(5) Uani 1 1 d . . . . .
H10 H -0.400038 0.237722 0.388255 0.060 Uiso 1 1 calc R U . . .
C11 C -0.3557(3) 0.30019(16) 0.48188(13) 0.0582(6) Uani 1 1 d . . . . .
H11 H -0.451368 0.321834 0.480378 0.070 Uiso 1 1 calc R U . . .
C12 C -0.2414(3) 0.31757(15) 0.53864(14) 0.0593(6) Uani 1 1 d . . . . .
H12 H -0.259533 0.351240 0.576066 0.071 Uiso 1 1 calc R U . . .
C13 C -0.1004(3) 0.28507(15) 0.53996(12) 0.0511(5) Uani 1 1 d . . . . .
H13 H -0.024366 0.298013 0.578449 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4295(2) 0.09837(14) 0.45757(12) 0.0507(5) Uani 1 1 d . . . . .
H14 H 0.475065 0.125499 0.499280 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5169(3) 0.04887(16) 0.42217(14) 0.0600(6) Uani 1 1 d . . . . .
H15 H 0.619370 0.043541 0.439474 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4506(3) 0.00766(16) 0.36117(15) 0.0637(7) Uani 1 1 d . . . . .
H16 H 0.507202 -0.027051 0.337263 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2995(3) 0.01819(14) 0.33570(13) 0.0553(6) Uani 1 1 d . . . . .
H17 H 0.252996 -0.008896 0.294138 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2176(2) 0.06952(12) 0.37260(11) 0.0428(5) Uani 1 1 d . . . . .
C23 C 0.2811(2) 0.30099(14) 0.35594(13) 0.0484(5) Uani 1 1 d . . . . .
C24 C 0.4262(3) 0.36075(18) 0.28332(15) 0.0707(7) Uani 1 1 d . . . . .
H24 H 0.486370 0.404193 0.272915 0.085 Uiso 1 1 calc R U . . .
C25 C 0.4030(3) 0.2949(2) 0.23781(16) 0.0766(8) Uani 1 1 d . . . . .
H25 H 0.446869 0.291956 0.197121 0.092 Uiso 1 1 calc R U . . .
C26 C 0.3122(3) 0.23321(18) 0.25468(14) 0.0698(7) Uani 1 1 d . . . . .
H26 H 0.293536 0.187733 0.224060 0.084 Uiso 1 1 calc R U . . .
N7 N 0.268(2) 0.2057(12) 0.5789(7) 0.042(3) Uani 0.56(5) 1 d D U P A 1
C19 C 0.230(2) 0.1378(10) 0.6143(9) 0.053(3) Uani 0.56(5) 1 d D U P A 1
N8 N 0.283(3) 0.1261(11) 0.6842(9) 0.069(3) Uani 0.56(5) 1 d D U P A 1
C20 C 0.381(3) 0.1822(13) 0.7168(10) 0.077(4) Uani 0.56(5) 1 d D U P A 1
H20 H 0.421437 0.173951 0.765137 0.092 Uiso 0.56(5) 1 calc R U P A 1
C21 C 0.427(3) 0.2501(14) 0.6845(10) 0.073(4) Uani 0.56(5) 1 d D U P A 1
H21 H 0.496247 0.287244 0.709023 0.087 Uiso 0.56(5) 1 calc R U P A 1
C22 C 0.363(2) 0.2612(12) 0.6130(9) 0.052(3) Uani 0.56(5) 1 d D U P A 1
H22 H 0.387403 0.308035 0.588640 0.063 Uiso 0.56(5) 1 calc R U P A 1
N7' N 0.243(3) 0.2001(14) 0.5871(7) 0.036(3) Uani 0.44(5) 1 d D U P A 2
C19' C 0.208(2) 0.1347(10) 0.6263(9) 0.035(3) Uani 0.44(5) 1 d D U P A 2
N8' N 0.255(3) 0.1186(13) 0.6950(9) 0.053(3) Uani 0.44(5) 1 d D U P A 2
C20' C 0.350(3) 0.1754(14) 0.7285(10) 0.063(4) Uani 0.44(5) 1 d D U P A 2
H20' H 0.384789 0.168992 0.777585 0.075 Uiso 0.44(5) 1 calc R U P A 2
C21' C 0.397(3) 0.2416(13) 0.6952(10) 0.057(4) Uani 0.44(5) 1 d D U P A 2
H21' H 0.466837 0.278425 0.720334 0.068 Uiso 0.44(5) 1 calc R U P A 2
C22' C 0.341(3) 0.2535(15) 0.6229(11) 0.055(4) Uani 0.44(5) 1 d D U P A 2
H22' H 0.372303 0.298987 0.599226 0.066 Uiso 0.44(5) 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 N1 1.9143(16) . ?
Ru1 N5 2.0607(16) . ?
Ru1 N4 2.0680(16) . ?
Ru1 N7 2.095(9) . ?
Ru1 N7' 2.126(10) . ?
Ru1 S1 2.3686(6) . ?
Ru1 S2 2.4345(6) . ?
S1 C23 1.740(2) . ?
S2 C19' 1.725(9) . ?
S2 C19 1.742(9) . ?
N1 C3 1.353(2) . ?
N1 C1 1.354(2) . ?
N2 C1 1.317(3) . ?
N2 C2 1.344(3) . ?
N3 C3 1.314(3) . ?
N3 C2 1.353(3) . ?
N4 C14 1.342(3) . ?
N4 C18 1.364(3) . ?
N5 C13 1.344(3) . ?
N5 C9 1.367(3) . ?
N6 C4 1.332(3) . ?
N6 C8 1.334(3) . ?
N9 C26 1.334(3) . ?
N9 C23 1.337(3) . ?
N10 C24 1.332(3) . ?
N10 C23 1.343(3) . ?
C1 C9 1.467(3) . ?
C2 C4 1.480(3) . ?
C3 C18 1.462(3) . ?
C4 C5 1.374(3) . ?
C5 C6 1.363(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.360(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.359(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.377(3) . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C24 C25 1.359(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.365(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N7 C22 1.323(9) . ?
N7 C19 1.363(9) . ?
C19 N8 1.336(9) . ?
N8 C20 1.335(10) . ?
C20 C21 1.353(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
N7' C22' 1.333(11) . ?
N7' C19' 1.356(11) . ?
C19' N8' 1.317(11) . ?
N8' C20' 1.334(11) . ?
C20' C21' 1.351(12) . ?
C20' H20' 0.9300 . ?
C21' C22' 1.382(12) . ?
C21' H21' 0.9300 . ?
C22' H22' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N5 78.88(6) . . ?
N1 Ru1 N4 78.66(7) . . ?
N5 Ru1 N4 157.54(7) . . ?
N1 Ru1 N7 171.5(5) . . ?
N5 Ru1 N7 103.1(6) . . ?
N4 Ru1 N7 99.1(6) . . ?
N1 Ru1 N7' 165.0(6) . . ?
N5 Ru1 N7' 97.2(7) . . ?
N4 Ru1 N7' 104.5(7) . . ?
N1 Ru1 S1 99.07(5) . . ?
N5 Ru1 S1 88.91(5) . . ?
N4 Ru1 S1 94.86(5) . . ?
N7 Ru1 S1 89.2(5) . . ?
N7' Ru1 S1 95.3(6) . . ?
N1 Ru1 S2 101.19(5) . . ?
N5 Ru1 S2 91.78(5) . . ?
N4 Ru1 S2 92.30(5) . . ?
N7 Ru1 S2 70.6(5) . . ?
N7' Ru1 S2 64.2(6) . . ?
S1 Ru1 S2 159.48(2) . . ?
C23 S1 Ru1 115.01(8) . . ?
C19' S2 Ru1 84.4(7) . . ?
C19 S2 Ru1 76.5(7) . . ?
C3 N1 C1 117.46(17) . . ?
C3 N1 Ru1 121.32(13) . . ?
C1 N1 Ru1 121.17(13) . . ?
C1 N2 C2 115.49(17) . . ?
C3 N3 C2 115.51(17) . . ?
C14 N4 C18 117.60(18) . . ?
C14 N4 Ru1 128.59(15) . . ?
C18 N4 Ru1 113.79(13) . . ?
C13 N5 C9 117.16(17) . . ?
C13 N5 Ru1 128.78(15) . . ?
C9 N5 Ru1 114.06(12) . . ?
C4 N6 C8 116.8(2) . . ?
C26 N9 C23 116.2(2) . . ?
C24 N10 C23 117.1(2) . . ?
N2 C1 N1 123.10(18) . . ?
N2 C1 C9 125.18(18) . . ?
N1 C1 C9 111.71(17) . . ?
N2 C2 N3 125.38(19) . . ?
N2 C2 C4 117.05(19) . . ?
N3 C2 C4 117.57(18) . . ?
N3 C3 N1 123.04(18) . . ?
N3 C3 C18 125.32(18) . . ?
N1 C3 C18 111.64(18) . . ?
N6 C4 C5 122.1(2) . . ?
N6 C4 C2 116.71(19) . . ?
C5 C4 C2 121.2(2) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N6 C8 C7 124.0(3) . . ?
N6 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
N5 C9 C10 122.56(18) . . ?
N5 C9 C1 114.16(17) . . ?
C10 C9 C1 123.28(19) . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 118.6(2) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N5 C13 C12 122.5(2) . . ?
N5 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
N4 C14 C15 122.8(2) . . ?
N4 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 119.3(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 119.2(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N4 C18 C17 121.9(2) . . ?
N4 C18 C3 114.48(17) . . ?
C17 C18 C3 123.6(2) . . ?
N9 C23 N10 124.5(2) . . ?
N9 C23 S1 120.20(17) . . ?
N10 C23 S1 115.33(18) . . ?
N10 C24 C25 122.3(3) . . ?
N10 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 116.8(3) . . ?
C24 C25 H25 121.6 . . ?
C26 C25 H25 121.6 . . ?
N9 C26 C25 123.1(3) . . ?
N9 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C22 N7 C19 120.4(9) . . ?
C22 N7 Ru1 142.2(11) . . ?
C19 N7 Ru1 97.4(9) . . ?
N8 C19 N7 121.3(10) . . ?
N8 C19 S2 123.1(12) . . ?
N7 C19 S2 115.5(11) . . ?
C20 N8 C19 116.9(10) . . ?
N8 C20 C21 124.7(10) . . ?
N8 C20 H20 117.7 . . ?
C21 C20 H20 117.7 . . ?
C20 C21 C22 116.2(11) . . ?
C20 C21 H21 121.9 . . ?
C22 C21 H21 121.9 . . ?
N7 C22 C21 120.4(11) . . ?
N7 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22' N7' C19' 115.0(10) . . ?
C22' N7' Ru1 137.4(12) . . ?
C19' N7' Ru1 107.4(11) . . ?
N8' C19' N7' 129.0(10) . . ?
N8' C19' S2 126.9(12) . . ?
N7' C19' S2 104.0(12) . . ?
C19' N8' C20' 113.3(12) . . ?
N8' C20' C21' 123.6(13) . . ?
N8' C20' H20' 118.2 . . ?
C21' C20' H20' 118.2 . . ?
C20' C21' C22' 118.7(12) . . ?
C20' C21' H21' 120.7 . . ?
C22' C21' H21' 120.7 . . ?
N7' C22' C21' 120.4(12) . . ?
N7' C22' H22' 119.8 . . ?
C21' C22' H22' 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
C2 N2 C1 N1 -0.9(3) . . . . ?
C2 N2 C1 C9 -179.90(19) . . . . ?
C3 N1 C1 N2 -0.4(3) . . . . ?
Ru1 N1 C1 N2 -177.73(15) . . . . ?
C3 N1 C1 C9 178.66(17) . . . . ?
Ru1 N1 C1 C9 1.4(2) . . . . ?
C1 N2 C2 N3 1.5(3) . . . . ?
C1 N2 C2 C4 -179.47(18) . . . . ?
C3 N3 C2 N2 -0.6(3) . . . . ?
C3 N3 C2 C4 -179.63(18) . . . . ?
C2 N3 C3 N1 -0.9(3) . . . . ?
C2 N3 C3 C18 178.71(18) . . . . ?
C1 N1 C3 N3 1.4(3) . . . . ?
Ru1 N1 C3 N3 178.72(14) . . . . ?
C1 N1 C3 C18 -178.25(16) . . . . ?
Ru1 N1 C3 C18 -1.0(2) . . . . ?
C8 N6 C4 C5 -3.1(4) . . . . ?
C8 N6 C4 C2 175.9(2) . . . . ?
N2 C2 C4 N6 162.9(2) . . . . ?
N3 C2 C4 N6 -17.9(3) . . . . ?
N2 C2 C4 C5 -18.0(3) . . . . ?
N3 C2 C4 C5 161.1(2) . . . . ?
N6 C4 C5 C6 5.5(4) . . . . ?
C2 C4 C5 C6 -173.5(2) . . . . ?
C4 C5 C6 C7 -3.1(4) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C4 N6 C8 C7 -1.6(5) . . . . ?
C6 C7 C8 N6 3.7(5) . . . . ?
C13 N5 C9 C10 -0.2(3) . . . . ?
Ru1 N5 C9 C10 -179.36(16) . . . . ?
C13 N5 C9 C1 -179.17(18) . . . . ?
Ru1 N5 C9 C1 1.7(2) . . . . ?
N2 C1 C9 N5 177.16(19) . . . . ?
N1 C1 C9 N5 -1.9(2) . . . . ?
N2 C1 C9 C10 -1.8(3) . . . . ?
N1 C1 C9 C10 179.10(19) . . . . ?
N5 C9 C10 C11 -0.5(3) . . . . ?
C1 C9 C10 C11 178.4(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C9 N5 C13 C12 0.8(3) . . . . ?
Ru1 N5 C13 C12 179.83(17) . . . . ?
C11 C12 C13 N5 -0.8(4) . . . . ?
C18 N4 C14 C15 -0.8(3) . . . . ?
Ru1 N4 C14 C15 -179.46(16) . . . . ?
N4 C14 C15 C16 -0.9(3) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C14 N4 C18 C17 1.9(3) . . . . ?
Ru1 N4 C18 C17 -179.30(16) . . . . ?
C14 N4 C18 C3 -175.50(18) . . . . ?
Ru1 N4 C18 C3 3.3(2) . . . . ?
C16 C17 C18 N4 -1.2(3) . . . . ?
C16 C17 C18 C3 176.0(2) . . . . ?
N3 C3 C18 N4 178.63(18) . . . . ?
N1 C3 C18 N4 -1.7(2) . . . . ?
N3 C3 C18 C17 1.3(3) . . . . ?
N1 C3 C18 C17 -179.02(19) . . . . ?
C26 N9 C23 N10 3.0(3) . . . . ?
C26 N9 C23 S1 -177.64(19) . . . . ?
C24 N10 C23 N9 -2.9(3) . . . . ?
C24 N10 C23 S1 177.77(19) . . . . ?
Ru1 S1 C23 N9 20.1(2) . . . . ?
Ru1 S1 C23 N10 -160.50(15) . . . . ?
C23 N10 C24 C25 0.7(4) . . . . ?
N10 C24 C25 C26 0.9(5) . . . . ?
C23 N9 C26 C25 -1.1(4) . . . . ?
C24 C25 C26 N9 -0.8(5) . . . . ?
C22 N7 C19 N8 1(3) . . . . ?
Ru1 N7 C19 N8 -177.1(15) . . . . ?
C22 N7 C19 S2 177.6(18) . . . . ?
Ru1 N7 C19 S2 -0.7(14) . . . . ?
Ru1 S2 C19 N8 176.9(16) . . . . ?
Ru1 S2 C19 N7 0.6(13) . . . . ?
N7 C19 N8 C20 -3(3) . . . . ?
S2 C19 N8 C20 -178.7(15) . . . . ?
C19 N8 C20 C21 2(3) . . . . ?
N8 C20 C21 C22 1(3) . . . . ?
C19 N7 C22 C21 1(3) . . . . ?
Ru1 N7 C22 C21 178.7(19) . . . . ?
C20 C21 C22 N7 -2(3) . . . . ?
C22' N7' C19' N8' 3(4) . . . . ?
Ru1 N7' C19' N8' 178(2) . . . . ?
C22' N7' C19' S2 -173(2) . . . . ?
Ru1 N7' C19' S2 1.6(16) . . . . ?
Ru1 S2 C19' N8' -177(2) . . . . ?
Ru1 S2 C19' N7' -1.3(14) . . . . ?
N7' C19' N8' C20' -1(3) . . . . ?
S2 C19' N8' C20' 174.2(18) . . . . ?
C19' N8' C20' C21' -2(3) . . . . ?
N8' C20' C21' C22' 3(3) . . . . ?
C19' N7' C22' C21' -2(4) . . . . ?
Ru1 N7' C22' C21' -175(2) . . . . ?
C20' C21' C22' N7' -1(4) . . . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.050



