# 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 2023

####################################################################### 
# 
# 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_SB_AC_RD12_0m
_database_code_depnum_ccdc_archive 'CCDC 2189992'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C28 H34 N4 O4 Ru S2'
_chemical_formula_sum            'C28 H34 N4 O4 Ru S2'
_chemical_formula_weight         655.78
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   11.261(6)
_cell_length_b                   14.816(8)
_cell_length_c                   17.804(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.319(15)
_cell_angle_gamma                90
_cell_volume                     2865(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    990
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      27.21
_exptl_absorpt_coefficient_mu    0.734
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             1348.747
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86333
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9980
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         1.88
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  CCD
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5257
_reflns_number_total             6386
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.2093
_refine_diff_density_min         -1.2219
_refine_diff_density_rms         0.1357
_refine_ls_d_res_high            0.7771
_refine_ls_d_res_low             10.8605
_refine_ls_goodness_of_fit_ref   1.1485
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.1485
_refine_ls_shift/su_max          -0.0027
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+8.0467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1453
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C11(H11), C7(H7), C2(H2), C3(H3), C8(H8), C1(H1), C23(H23),
 C19(H19), C17(H17), C20(H20), C13(H13), C15(H15), C22(H22), C14(H14)
2.b Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C12(H12a,H12b,H12c), C27(H27a,H27b,H27c), C24(H24a,H24b,
 H24c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c)
;
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_refinement_flags_posn
Ru1 Ru 0.80522(3) 0.68699(2) 0.667518(17) 0.03289(12) Uani 1.000000 .
S1 S 0.99262(10) 0.68008(8) 0.75020(7) 0.0434(3) Uani 1.000000 .
S2 S 0.73172(11) 0.75867(7) 0.75656(6) 0.0440(3) Uani 1.000000 .
N2 N 0.6249(3) 0.6754(2) 0.58757(17) 0.0281(6) Uani 1.000000 .
O1 O 0.3952(3) 0.8827(2) 0.32953(19) 0.0549(8) Uani 1.000000 .
N1 N 0.7444(3) 0.5662(2) 0.70282(19) 0.0362(7) Uani 1.000000 .
N3 N 0.8583(3) 0.8031(2) 0.6201(2) 0.0399(8) Uani 1.000000 .
N4 N 0.8592(3) 0.6339(2) 0.56853(19) 0.0374(7) Uani 1.000000 .
O3 O 1.0042(4) 0.6566(4) 0.8317(2) 0.0811(13) Uani 1.000000 .
C6 C 0.5691(4) 0.7277(3) 0.5216(2) 0.0345(8) Uani 1.000000 .
O2 O 0.7449(5) 0.2989(3) 0.4238(3) 0.0824(13) Uani 1.000000 .
C5 C 0.5682(4) 0.6025(3) 0.6014(2) 0.0387(8) Uani 1.000000 .
H5 H 0.4900(4) 0.5887(3) 0.5704(2) 0.0465(10) Uiso 1.000000 R
C10 C 0.5320(4) 0.8741(3) 0.4614(2) 0.0419(9) Uani 1.000000 .
H10 H 0.5458(4) 0.9360(3) 0.4645(2) 0.0502(11) Uiso 1.000000 R
C4 C 0.6258(4) 0.5453(3) 0.6631(2) 0.0382(8) Uani 1.000000 .
C11 C 0.5875(4) 0.8193(3) 0.5215(3) 0.0410(9) Uani 1.000000 .
H11 H 0.6410(4) 0.8452(3) 0.5651(3) 0.0492(11) Uiso 1.000000 R
C7 C 0.4939(4) 0.6902(3) 0.4541(2) 0.0392(9) Uani 1.000000 .
H7 H 0.4822(4) 0.6280(3) 0.4508(2) 0.0470(10) Uiso 1.000000 R
O4 O 0.7836(4) 0.8476(3) 0.7849(3) 0.0773(13) Uani 1.000000 .
C2 C 0.6849(5) 0.4418(3) 0.7558(3) 0.0509(11) Uani 1.000000 .
H2 H 0.6871(5) 0.3925(3) 0.7885(3) 0.0611(13) Uiso 1.000000 R
C9 C 0.4544(4) 0.8361(3) 0.3951(2) 0.0408(9) Uani 1.000000 .
C3 C 0.5869(5) 0.4681(3) 0.6954(3) 0.0471(10) Uani 1.000000 .
H3 H 0.5103(5) 0.4402(3) 0.6793(3) 0.0565(12) Uiso 1.000000 R
C8 C 0.4367(4) 0.7436(3) 0.3923(2) 0.0430(9) Uani 1.000000 .
H8 H 0.3855(4) 0.7174(3) 0.3480(2) 0.0516(11) Uiso 1.000000 R
C18 C 0.8316(4) 0.5477(3) 0.5331(2) 0.0412(9) Uani 1.000000 .
C1 C 0.7803(4) 0.5030(3) 0.7586(3) 0.0465(10) Uani 1.000000 .
H1 H 0.8575(4) 0.5005(3) 0.7939(3) 0.0558(12) Uiso 1.000000 R
C23 C 0.8548(5) 0.4697(3) 0.5767(3) 0.0502(11) Uani 1.000000 .
H23 H 0.8893(5) 0.4737(3) 0.6302(3) 0.0603(13) Uiso 1.000000 R
C19 C 0.7780(4) 0.5396(3) 0.4538(3) 0.0486(10) Uani 1.000000 .
H19 H 0.7597(4) 0.5912(3) 0.4232(3) 0.0584(12) Uiso 1.000000 R
C16 C 0.8996(4) 0.7877(3) 0.5548(3) 0.0441(9) Uani 1.000000 .
C17 C 0.8949(4) 0.6982(3) 0.5291(3) 0.0457(10) Uani 1.000000 .
H17 H 0.9173(4) 0.6844(3) 0.4838(3) 0.0549(12) Uiso 1.000000 R
C21 C 0.7764(5) 0.3783(3) 0.4640(3) 0.0561(12) Uani 1.000000 .
C20 C 0.7515(5) 0.4559(4) 0.4198(3) 0.0596(13) Uani 1.000000 .
H20 H 0.7164(5) 0.4517(4) 0.3665(3) 0.0715(15) Uiso 1.000000 R
C13 C 0.8684(4) 0.8921(3) 0.6340(3) 0.0496(11) Uani 1.000000 .
H13 H 0.8477(4) 0.9211(3) 0.6751(3) 0.0595(13) Uiso 1.000000 R
C15 C 0.9347(5) 0.8697(4) 0.5281(3) 0.0601(13) Uani 1.000000 .
H15 H 0.9656(5) 0.8782(4) 0.4851(3) 0.0721(16) Uiso 1.000000 R
C22 C 0.8282(5) 0.3853(3) 0.5428(3) 0.0587(13) Uani 1.000000 .
H22 H 0.8454(5) 0.3336(3) 0.5733(3) 0.0705(15) Uiso 1.000000 R
C28 C 0.5702(5) 0.7758(4) 0.7234(3) 0.0629(14) Uani 1.000000 .
H28a H 0.5418(8) 0.806(3) 0.7631(10) 0.094(2) Uiso 1.000000 GR
H28b H 0.5520(6) 0.812(2) 0.6771(15) 0.094(2) Uiso 1.000000 GR
H28c H 0.5295(6) 0.7186(4) 0.712(2) 0.094(2) Uiso 1.000000 GR
C14 C 0.9146(5) 0.9350(4) 0.5780(3) 0.0621(14) Uani 1.000000 .
H14 H 0.9290(5) 0.9965(4) 0.5750(3) 0.0746(16) Uiso 1.000000 R
C12 C 0.4061(6) 0.9781(3) 0.3320(3) 0.0650(14) Uani 1.000000 .
H12a H 0.375(4) 1.0012(4) 0.3736(16) 0.097(2) Uiso 1.000000 GR
H12b H 0.4911(7) 0.9946(3) 0.341(2) 0.097(2) Uiso 1.000000 GR
H12c H 0.359(3) 1.0030(4) 0.2834(10) 0.097(2) Uiso 1.000000 GR
C27 C 0.7318(6) 0.6934(4) 0.8400(3) 0.0594(13) Uani 1.000000 .
H27a H 0.8140(8) 0.673(2) 0.8641(14) 0.089(2) Uiso 1.000000 GR
H27b H 0.703(4) 0.7296(9) 0.8763(11) 0.089(2) Uiso 1.000000 GR
H27c H 0.679(3) 0.6422(15) 0.8249(4) 0.089(2) Uiso 1.000000 GR
C24 C 0.7591(7) 0.2182(4) 0.4668(4) 0.0794(19) Uani 1.000000 .
H24a H 0.8448(8) 0.2085(18) 0.492(2) 0.119(3) Uiso 1.000000 GR
H24b H 0.714(4) 0.2223(14) 0.506(2) 0.119(3) Uiso 1.000000 GR
H24c H 0.728(4) 0.1687(6) 0.4325(6) 0.119(3) Uiso 1.000000 GR
C25 C 1.0825(6) 0.7784(5) 0.7534(5) 0.098(3) Uani 1.000000 .
H25a H 1.038(2) 0.8297(8) 0.765(4) 0.147(4) Uiso 1.000000 GR
H25b H 1.158(3) 0.7721(19) 0.793(3) 0.147(4) Uiso 1.000000 GR
H25c H 1.100(5) 0.787(2) 0.7040(13) 0.147(4) Uiso 1.000000 GR
C26 C 1.0884(6) 0.6027(6) 0.7180(5) 0.097(3) Uani 1.000000 .
H26a H 1.1730(7) 0.615(3) 0.744(3) 0.146(4) Uiso 1.000000 GR
H26b H 1.068(4) 0.5423(6) 0.730(3) 0.146(4) Uiso 1.000000 GR
H26c H 1.076(4) 0.609(3) 0.6629(8) 0.146(4) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.2337(15) . ?
Ru1 S2 2.2404(13) . ?
Ru1 N2 2.157(3) . ?
Ru1 N1 2.073(3) . ?
Ru1 N3 2.072(3) . ?
Ru1 N4 2.159(3) . ?
S1 O3 1.465(4) . ?
S1 C25 1.766(7) . ?
S1 C26 1.770(6) . ?
S2 O4 1.475(4) . ?
S2 C28 1.776(6) . ?
S2 C27 1.773(5) . ?
N2 C6 1.408(5) . ?
N2 C5 1.311(5) . ?
O1 C9 1.369(5) . ?
O1 C12 1.419(6) . ?
N1 C4 1.371(5) . ?
N1 C1 1.346(5) . ?
N3 C16 1.380(6) . ?
N3 C13 1.342(5) . ?
N4 C18 1.421(5) . ?
N4 C17 1.309(5) . ?
C6 C11 1.373(5) . ?
C6 C7 1.390(6) . ?
O2 C21 1.374(6) . ?
O2 C24 1.405(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.403(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.357(6) . ?
C10 C9 1.388(6) . ?
C4 C3 1.402(6) . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.370(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(7) . ?
C2 C1 1.397(7) . ?
C9 C8 1.383(6) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C18 C23 1.379(6) . ?
C18 C19 1.387(6) . ?
C1 H1 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.386(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(7) . ?
C16 C17 1.398(7) . ?
C16 C15 1.400(7) . ?
C17 H17 0.9300 . ?
C21 C20 1.379(8) . ?
C21 C22 1.374(7) . ?
C20 H20 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.392(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.373(8) . ?
C22 H22 0.9300 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C14 H14 0.9300 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 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
S2 Ru1 S1 90.96(4) . . ?
N2 Ru1 S1 172.82(9) . . ?
N2 Ru1 S2 92.59(8) . . ?
N1 Ru1 S1 95.22(10) . . ?
N1 Ru1 S2 88.93(9) . . ?
N1 Ru1 N2 78.61(12) . . ?
N3 Ru1 S1 89.01(11) . . ?
N3 Ru1 S2 95.45(10) . . ?
N3 Ru1 N2 96.86(13) . . ?
N3 Ru1 N1 173.86(13) . . ?
N4 Ru1 S1 95.77(10) . . ?
N4 Ru1 S2 170.66(10) . . ?
N4 Ru1 N2 81.45(12) . . ?
N4 Ru1 N1 96.88(13) . . ?
N4 Ru1 N3 78.23(13) . . ?
O3 S1 Ru1 119.04(17) . . ?
C25 S1 Ru1 114.7(2) . . ?
C25 S1 O3 105.3(3) . . ?
C26 S1 Ru1 111.5(2) . . ?
C26 S1 O3 105.3(3) . . ?
C26 S1 C25 98.7(4) . . ?
O4 S2 Ru1 118.56(16) . . ?
C28 S2 Ru1 111.72(18) . . ?
C28 S2 O4 105.3(3) . . ?
C27 S2 Ru1 114.58(18) . . ?
C27 S2 O4 106.7(3) . . ?
C27 S2 C28 97.5(3) . . ?
C6 N2 Ru1 129.9(2) . . ?
C5 N2 Ru1 111.2(3) . . ?
C5 N2 C6 118.6(3) . . ?
C12 O1 C9 117.2(4) . . ?
C4 N1 Ru1 113.2(3) . . ?
C1 N1 Ru1 139.9(3) . . ?
C1 N1 C4 106.6(4) . . ?
C16 N3 Ru1 113.8(3) . . ?
C13 N3 Ru1 139.5(3) . . ?
C13 N3 C16 106.6(4) . . ?
C18 N4 Ru1 127.9(3) . . ?
C17 N4 Ru1 111.4(3) . . ?
C17 N4 C18 118.6(4) . . ?
C11 C6 N2 120.6(4) . . ?
C7 C6 N2 122.5(4) . . ?
C7 C6 C11 116.9(4) . . ?
C24 O2 C21 117.9(5) . . ?
H5 C5 N2 120.1(2) . . ?
C4 C5 N2 119.8(4) . . ?
C4 C5 H5 120.1(2) . . ?
C11 C10 H10 120.5(3) . . ?
C9 C10 H10 120.5(2) . . ?
C9 C10 C11 118.9(4) . . ?
C5 C4 N1 117.0(4) . . ?
C3 C4 N1 109.9(4) . . ?
C3 C4 C5 133.1(4) . . ?
C10 C11 C6 123.6(4) . . ?
H11 C11 C6 118.2(3) . . ?
H11 C11 C10 118.2(3) . . ?
H7 C7 C6 119.6(2) . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.6(3) . . ?
C3 C2 H2 126.5(3) . . ?
C1 C2 H2 126.5(3) . . ?
C1 C2 C3 107.1(4) . . ?
C10 C9 O1 125.2(4) . . ?
C8 C9 O1 115.8(4) . . ?
C8 C9 C10 119.0(4) . . ?
C2 C3 C4 106.1(4) . . ?
H3 C3 C4 126.9(3) . . ?
H3 C3 C2 126.9(3) . . ?
C9 C8 C7 120.7(4) . . ?
H8 C8 C7 119.7(3) . . ?
H8 C8 C9 119.7(2) . . ?
C23 C18 N4 121.2(4) . . ?
C19 C18 N4 121.0(4) . . ?
C19 C18 C23 117.8(4) . . ?
C2 C1 N1 110.3(4) . . ?
H1 C1 N1 124.9(3) . . ?
H1 C1 C2 124.9(3) . . ?
H23 C23 C18 119.2(3) . . ?
C22 C23 C18 121.6(4) . . ?
C22 C23 H23 119.2(3) . . ?
H19 C19 C18 119.6(3) . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6(3) . . ?
C17 C16 N3 116.1(4) . . ?
C15 C16 N3 109.3(4) . . ?
C15 C16 C17 134.5(5) . . ?
C16 C17 N4 120.4(4) . . ?
H17 C17 N4 119.8(2) . . ?
H17 C17 C16 119.8(3) . . ?
C20 C21 O2 115.6(5) . . ?
C22 C21 O2 125.3(5) . . ?
C22 C21 C20 119.1(5) . . ?
C21 C20 C19 120.8(5) . . ?
H20 C20 C19 119.6(3) . . ?
H20 C20 C21 119.6(3) . . ?
H13 C13 N3 124.9(3) . . ?
C14 C13 N3 110.3(5) . . ?
C14 C13 H13 124.9(3) . . ?
H15 C15 C16 126.8(3) . . ?
C14 C15 C16 106.4(5) . . ?
C14 C15 H15 126.8(3) . . ?
C21 C22 C23 119.9(5) . . ?
H22 C22 C23 120.1(3) . . ?
H22 C22 C21 120.1(3) . . ?
H28a C28 S2 109.5 . . ?
H28b C28 S2 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 S2 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C15 C14 C13 107.3(4) . . ?
H14 C14 C13 126.3(3) . . ?
H14 C14 C15 126.3(3) . . ?
H12a C12 O1 109.5 . . ?
H12b C12 O1 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 O1 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H27a C27 S2 109.5 . . ?
H27b C27 S2 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 S2 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H24a C24 O2 109.5 . . ?
H24b C24 O2 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 O2 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25a C25 S1 109.5 . . ?
H25b C25 S1 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 S1 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H26a C26 S1 109.5 . . ?
H26b C26 S1 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 S1 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N2 C6 C11 -37.9(3) . . . . ?
Ru1 N2 C6 C7 142.0(3) . . . . ?
Ru1 N2 C5 C4 1.2(3) . . . . ?
Ru1 N1 C4 C5 5.5(3) . . . . ?
Ru1 N1 C4 C3 -173.9(3) . . . . ?
Ru1 N1 C1 C2 171.5(5) . . . . ?
Ru1 N3 C16 C17 2.4(3) . . . . ?
Ru1 N3 C16 C15 -179.1(3) . . . . ?
Ru1 N3 C13 C14 178.7(5) . . . . ?
Ru1 N4 C18 C23 -51.7(4) . . . . ?
Ru1 N4 C18 C19 126.9(4) . . . . ?
Ru1 N4 C17 C16 2.7(3) . . . . ?
N2 C6 C11 C10 -176.8(4) . . . . ?
N2 C6 C7 C8 177.0(4) . . . . ?
N2 C5 C4 N1 -4.6(4) . . . . ?
N2 C5 C4 C3 174.7(4) . . . . ?
O1 C9 C10 C11 -178.2(5) . . . . ?
O1 C9 C8 C7 178.5(4) . . . . ?
N1 C4 C3 C2 -0.3(4) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N3 C16 C17 N4 -3.5(5) . . . . ?
N3 C16 C15 C14 0.2(4) . . . . ?
N3 C13 C14 C15 -0.6(5) . . . . ?
N4 C18 C23 C22 179.9(4) . . . . ?
N4 C18 C19 C20 180.0(4) . . . . ?
N4 C17 C16 C15 178.5(4) . . . . ?
C6 C11 C10 C9 -1.6(5) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
O2 C21 C20 C19 179.4(5) . . . . ?
O2 C21 C22 C23 -179.4(6) . . . . ?
C5 C4 C3 C2 -179.5(5) . . . . ?
C10 C9 C8 C7 0.5(5) . . . . ?
C4 C3 C2 C1 -0.1(4) . . . . ?
C18 C23 C22 C21 -0.5(6) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C23 C22 C21 C20 -0.1(6) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C16 C15 C14 C13 0.3(5) . . . . ?


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

data_SB_ACRD13_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2189995'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C26 H28 Cl2 N4 O2 Ru S2'
_chemical_formula_sum            'C26 H28 Cl2 N4 O2 Ru S2'
_chemical_formula_weight         664.61
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           ' C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z

_symmetry_Int_Tables_number      5
_cell_length_a                   16.0714(13)
_cell_length_b                   10.2764(8)
_cell_length_c                   8.3434(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.284(2)
_cell_angle_gamma                90
_cell_volume                     1372.11(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    570
_cell_measurement_theta_min      4.78
_cell_measurement_theta_max      27.16
_exptl_absorpt_coefficient_mu    0.945
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             646.9
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_Laue_measured_fraction_full 0.9804
_diffrn_reflns_Laue_measured_fraction_max 0.9821
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22687
_diffrn_reflns_point_group_measured_fraction_full 0.9824
_diffrn_reflns_point_group_measured_fraction_max 0.9823
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         4.78
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9804
_diffrn_measured_fraction_theta_max 0.9821
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  CCD
_reflns_Friedel_coverage         0.983
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_gt                3003
_reflns_number_total             3005
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.1779
_refine_diff_density_min         -0.2233
_refine_diff_density_rms         0.0302
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.340(5)
_refine_ls_d_res_high            0.7785
_refine_ls_d_res_low             4.2662
_refine_ls_goodness_of_fit_ref   1.0289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0137
_refine_ls_restrained_S_all      1.0289
_refine_ls_shift/su_max          0.0044
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+0.8975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0362
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C10(H10), C2(H2), C3(H3), C7(H7), C8(H8), C1(H1)
2.b Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.5 0.603053(12) 0.5 0.02435(4) Uani 1.000000 2 S T P
S1 S 0.52304(4) 0.75410(5) 0.69431(6) 0.03146(11) Uani 1.000000 1 . . .
Cl1 Cl 0.69436(3) 0.11977(7) -0.02104(7) 0.06556(18) Uani 1.000000 1 . . .
O1 O 0.45006(10) 0.82097(16) 0.7543(2) 0.0452(4) Uani 1.000000 1 . . .
N2 N 0.46946(12) 0.44474(16) 0.3383(2) 0.0306(4) Uani 1.000000 1 . . .
C11 C 0.59091(12) 0.42146(17) 0.1869(2) 0.0372(4) Uani 1.000000 1 . . .
H11 H 0.59896(12) 0.51100(17) 0.1933(2) 0.0447(4) Uiso 1.000000 1 R . .
C6 C 0.52581(12) 0.36416(18) 0.2615(2) 0.0307(4) Uani 1.000000 1 . . .
N1 N 0.37120(8) 0.58770(17) 0.50549(15) 0.0300(3) Uani 1.000000 1 . . .
C5 C 0.39002(11) 0.41428(16) 0.3264(2) 0.0344(3) Uani 1.000000 1 . . .
H5 H 0.37040(11) 0.34294(16) 0.2656(2) 0.0413(4) Uiso 1.000000 1 R . .
C10 C 0.64373(12) 0.3453(2) 0.1031(2) 0.0419(4) Uani 1.000000 1 . . .
H10 H 0.68704(12) 0.3834(2) 0.0531(2) 0.0502(5) Uiso 1.000000 1 R . .
C12 C 0.59441(17) 0.8797(2) 0.6487(3) 0.0604(6) Uani 1.000000 1 . . .
H12a H 0.5722(6) 0.9258(12) 0.5542(14) 0.0907(10) Uiso 1.000000 1 GR . .
H12b H 0.6022(10) 0.9390(11) 0.7377(10) 0.0907(10) Uiso 1.000000 1 GR . .
H12c H 0.6471(4) 0.8415(3) 0.630(2) 0.0907(10) Uiso 1.000000 1 GR . .
C2 C 0.23114(10) 0.5984(3) 0.5071(2) 0.0517(4) Uani 1.000000 1 . . .
H2 H 0.17868(10) 0.6263(3) 0.5312(2) 0.0620(5) Uiso 1.000000 1 R . .
C13 C 0.58303(15) 0.6912(2) 0.8674(2) 0.0532(5) Uani 1.000000 1 . . .
H13a H 0.5871(10) 0.7557(7) 0.9509(8) 0.0797(8) Uiso 1.000000 1 GR . .
H13b H 0.5563(6) 0.6148(10) 0.9045(13) 0.0797(8) Uiso 1.000000 1 GR . .
H13c H 0.6380(4) 0.6691(17) 0.8399(6) 0.0797(8) Uiso 1.000000 1 GR . .
C4 C 0.33497(11) 0.49129(16) 0.4072(2) 0.0342(3) Uani 1.000000 1 . . .
C3 C 0.24738(12) 0.4977(2) 0.4066(3) 0.0475(5) Uani 1.000000 1 . . .
H3 H 0.20838(12) 0.4444(2) 0.3494(3) 0.0570(6) Uiso 1.000000 1 R . .
C7 C 0.51716(12) 0.22895(17) 0.2572(2) 0.0396(4) Uani 1.000000 1 . . .
H7 H 0.47575(12) 0.18961(17) 0.3112(2) 0.0475(5) Uiso 1.000000 1 R . .
C8 C 0.56960(12) 0.15260(19) 0.1733(2) 0.0453(4) Uani 1.000000 1 . . .
H8 H 0.56337(12) 0.06264(19) 0.1700(2) 0.0543(5) Uiso 1.000000 1 R . .
C1 C 0.30845(12) 0.65161(18) 0.5670(2) 0.0404(4) Uani 1.000000 1 . . .
H1 H 0.31517(12) 0.72092(18) 0.6386(2) 0.0484(5) Uiso 1.000000 1 R . .
C9 C 0.63118(12) 0.2124(2) 0.0948(2) 0.0422(4) Uani 1.000000 1 . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.2504(5) 2_656 ?
Ru1 S1 2.2504(5) . ?
Ru1 N2 2.1415(17) . ?
Ru1 N2 2.1415(17) 2_656 ?
Ru1 N1 2.0806(13) . ?
Ru1 N1 2.0806(13) 2_656 ?
S1 O1 1.4853(15) . ?
S1 C12 1.790(2) . ?
S1 C13 1.782(2) . ?
Cl1 C9 1.7470(19) . ?
N2 C6 1.422(3) . ?
N2 C5 1.309(3) . ?
C11 H11 0.9300 . ?
C11 C6 1.396(3) . ?
C11 C10 1.390(3) . ?
C6 C7 1.397(3) . ?
N1 C4 1.380(2) . ?
N1 C1 1.344(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.405(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.382(3) . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.372(3) . ?
C2 C1 1.406(3) . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C4 C3 1.409(3) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.387(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(3) . ?
C1 H1 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
S1 Ru1 S1 92.78(3) 2_656 . ?
N2 Ru1 S1 93.28(4) . 2_656 ?
N2 Ru1 S1 93.28(4) 2_656 . ?
N2 Ru1 S1 172.24(5) . . ?
N2 Ru1 S1 172.24(5) 2_656 2_656 ?
N2 Ru1 N2 81.13(9) 2_656 . ?
N1 Ru1 S1 97.73(4) . . ?
N1 Ru1 S1 88.29(4) . 2_656 ?
N1 Ru1 S1 97.73(4) 2_656 2_656 ?
N1 Ru1 S1 88.29(4) 2_656 . ?
N1 Ru1 N2 77.61(7) 2_656 2_656 ?
N1 Ru1 N2 95.70(6) . 2_656 ?
N1 Ru1 N2 77.61(7) . . ?
N1 Ru1 N2 95.70(6) 2_656 . ?
N1 Ru1 N1 171.30(10) . 2_656 ?
O1 S1 Ru1 118.63(7) . . ?
C12 S1 Ru1 114.21(8) . . ?
C12 S1 O1 106.22(11) . . ?
C13 S1 Ru1 111.97(8) . . ?
C13 S1 O1 106.26(10) . . ?
C13 S1 C12 97.16(13) . . ?
C6 N2 Ru1 127.42(14) . . ?
C5 N2 Ru1 113.24(13) . . ?
C5 N2 C6 118.91(17) . . ?
C6 C11 H11 119.84(11) . . ?
C10 C11 H11 119.84(11) . . ?
C10 C11 C6 120.31(17) . . ?
C11 C6 N2 119.31(17) . . ?
C7 C6 N2 121.67(18) . . ?
C7 C6 C11 119.02(18) . . ?
C4 N1 Ru1 114.04(11) . 2_656 ?
C1 N1 Ru1 138.96(14) . 2_656 ?
C1 N1 C4 106.69(14) . . ?
H5 C5 N2 120.60(11) . . ?
C4 C5 N2 118.80(16) . . ?
C4 C5 H5 120.60(10) . . ?
H10 C10 C11 120.38(11) . . ?
C9 C10 C11 119.24(18) . . ?
C9 C10 H10 120.38(11) . . ?
H12a C12 S1 109.5 . . ?
H12b C12 S1 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 S1 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
C3 C2 H2 126.30(11) . . ?
C1 C2 H2 126.30(13) . . ?
C1 C2 C3 107.39(16) . . ?
H13a C13 S1 109.5 . . ?
H13b C13 S1 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 S1 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
C5 C4 N1 116.08(15) . . ?
C3 C4 N1 109.59(16) . . ?
C3 C4 C5 134.26(17) . . ?
C4 C3 C2 106.21(17) . . ?
H3 C3 C2 126.89(11) . . ?
H3 C3 C4 126.89(11) . . ?
H7 C7 C6 119.60(12) . . ?
C8 C7 C6 120.80(19) . . ?
C8 C7 H7 119.60(12) . . ?
H8 C8 C7 120.56(12) . . ?
C9 C8 C7 118.88(18) . . ?
C9 C8 H8 120.56(11) . . ?
C2 C1 N1 110.11(19) . . ?
H1 C1 N1 124.95(11) . . ?
H1 C1 C2 124.95(13) . . ?
C10 C9 Cl1 118.47(16) . . ?
C8 C9 Cl1 119.90(15) . . ?
C8 C9 C10 121.62(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N2 C6 C11 -46.74(16) . . . . ?
Ru1 N2 C6 C11 -46.74(16) 2_656 . . . ?
Ru1 N2 C6 C7 134.00(16) 2_656 . . . ?
Ru1 N2 C6 C7 134.00(16) . . . . ?
Ru1 N2 C5 C4 4.68(14) . . . . ?
Ru1 N2 C5 C4 4.68(14) 2_656 . . . ?
Ru1 N1 C4 C5 3.44(13) 2_656 . . . ?
Ru1 N1 C4 C5 3.44(13) . . . . ?
Ru1 N1 C4 C3 -173.92(13) 2_656 . . . ?
Ru1 N1 C4 C3 -173.92(13) . . . . ?
Ru1 N1 C1 C2 172.0(2) . . . . ?
Ru1 N1 C1 C2 172.0(2) 2_656 . . . ?
Cl1 C9 C10 C11 176.27(14) . . . . ?
Cl1 C9 C8 C7 -176.45(15) . . . . ?
N2 C6 C11 C10 -176.21(18) . . . . ?
N2 C6 C7 C8 176.00(18) . . . . ?
N2 C5 C4 N1 -5.54(19) . . . . ?
N2 C5 C4 C3 170.98(17) . . . . ?
C11 C6 C7 C8 -3.3(2) . . . . ?
C11 C10 C9 C8 -2.7(2) . . . . ?
C6 C7 C8 C9 0.5(2) . . . . ?
N1 C4 C3 C2 -0.62(18) . . . . ?
N1 C1 C2 C3 0.51(19) . . . . ?
C5 C4 C3 C2 -177.3(3) . . . . ?
C10 C9 C8 C7 2.5(2) . . . . ?

# start Validation Reply Form
_vrf_PLAT910_SB_ACRD13_0m_b      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: The unit cell is relatively large and these low angle reflections are
          probably missing due to the beamstop.
;
_vrf_PLAT987_SB_ACRD13_0m_b      
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: This might have arisen due to presence of anomalous scatterers.
;
# end Validation Reply Form



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

data_SB_AC_RD_20_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2189994'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C26 H30 N4 O2 Ru S2'
_chemical_formula_sum            'C26 H30 N4 O2 Ru S2'
_chemical_formula_weight         595.73
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   14.9301(12)
_cell_length_b                   12.2534(10)
_cell_length_c                   14.5416(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.136(2)
_cell_angle_gamma                90
_cell_volume                     2639.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1091
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.11
_exptl_absorpt_coefficient_mu    0.780
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1104.630
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40258
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9986
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  CCD
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2600
_reflns_number_total             2932
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.8452
_refine_diff_density_min         -0.6898
_refine_diff_density_rms         0.0811
_refine_ls_d_res_high            0.7799
_refine_ls_d_res_low             9.4421
_refine_ls_goodness_of_fit_ref   1.1054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.1054
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+9.4041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0932
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C5(H5), C1(H1), C11(H11), C7(H7), C10(H10), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C12(H12a,H12b,H12c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.5 0.75999(3) 0.25 0.03379(11) Uani 1.000000 2 S T P
S1 S 0.49903(5) 0.88599(6) 0.36204(5) 0.03895(18) Uani 1.000000 1 . . .
O1 O 0.58271(15) 0.9470(2) 0.39512(18) 0.0547(6) Uani 1.000000 1 . . .
N1 N 0.36097(16) 0.7440(2) 0.24823(18) 0.0373(5) Uani 1.000000 1 . . .
N2 N 0.49084(15) 0.62791(19) 0.34552(16) 0.0339(5) Uani 1.000000 1 . . .
C4 C 0.3364(2) 0.6557(3) 0.2992(2) 0.0401(6) Uani 1.000000 1 . . .
C3 C 0.2422(2) 0.6477(3) 0.2904(3) 0.0533(8) Uani 1.000000 1 . . .
H3 H 0.2085(2) 0.5960(3) 0.3179(3) 0.0639(10) Uiso 1.000000 1 R . .
C2 C 0.2095(2) 0.7317(3) 0.2328(3) 0.0560(9) Uani 1.000000 1 . . .
H2 H 0.1491(2) 0.7475(3) 0.2137(3) 0.0672(11) Uiso 1.000000 1 R . .
C5 C 0.4074(2) 0.5952(3) 0.3471(2) 0.0424(7) Uani 1.000000 1 . . .
H5 H 0.3954(2) 0.5326(3) 0.3796(2) 0.0509(8) Uiso 1.000000 1 R . .
C1 C 0.2841(2) 0.7888(3) 0.2084(2) 0.0461(7) Uani 1.000000 1 . . .
H1 H 0.2808(2) 0.8496(3) 0.1698(2) 0.0553(9) Uiso 1.000000 1 R . .
C6 C 0.5634(2) 0.5621(3) 0.3853(2) 0.0440(7) Uani 1.000000 1 . . .
C13 C 0.4127(2) 0.9867(3) 0.3372(3) 0.0590(10) Uani 1.000000 1 . . .
H13a H 0.4110(13) 1.0328(15) 0.3903(8) 0.0885(14) Uiso 1.000000 1 GR . .
H13b H 0.4253(11) 1.0300(15) 0.2853(13) 0.0885(14) Uiso 1.000000 1 GR . .
H13c H 0.3553(4) 0.9512(3) 0.323(2) 0.0885(14) Uiso 1.000000 1 GR . .
C11 C 0.5614(3) 0.4486(3) 0.3755(3) 0.0601(10) Uani 1.000000 1 . . .
H11 H 0.5112(3) 0.4142(3) 0.3437(3) 0.0721(12) Uiso 1.000000 1 R . .
C7 C 0.6384(2) 0.6115(4) 0.4330(2) 0.0568(9) Uani 1.000000 1 . . .
H7 H 0.6403(2) 0.6870(4) 0.4398(2) 0.0681(11) Uiso 1.000000 1 R . .
C10 C 0.6352(4) 0.3878(4) 0.4137(3) 0.0864(17) Uani 1.000000 1 . . .
H10 H 0.6343(4) 0.3123(4) 0.4071(3) 0.104(2) Uiso 1.000000 1 R . .
C8 C 0.7109(3) 0.5484(5) 0.4707(3) 0.0800(15) Uani 1.000000 1 . . .
H8 H 0.7612(3) 0.5819(5) 0.5029(3) 0.0960(18) Uiso 1.000000 1 R . .
C9 C 0.7093(4) 0.4370(6) 0.4608(4) 0.096(2) Uani 1.000000 1 . . .
H9 H 0.7583(4) 0.3952(6) 0.4861(4) 0.116(2) Uiso 1.000000 1 R . .
C12 C 0.4599(3) 0.8291(3) 0.4631(2) 0.0587(9) Uani 1.000000 1 . . .
H12a H 0.5050(9) 0.7810(19) 0.4933(12) 0.0880(14) Uiso 1.000000 1 GR . .
H12b H 0.4485(19) 0.8868(4) 0.5047(9) 0.0880(14) Uiso 1.000000 1 GR . .
H12c H 0.4052(11) 0.789(2) 0.4454(3) 0.0880(14) Uiso 1.000000 1 GR . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.2459(8) . ?
Ru1 S1 2.2459(8) 2_655 ?
Ru1 N1 2.082(2) 2_655 ?
Ru1 N1 2.082(2) . ?
Ru1 N2 2.148(2) 2_655 ?
Ru1 N2 2.148(2) . ?
S1 O1 1.484(2) . ?
S1 C13 1.789(3) . ?
S1 C12 1.789(4) . ?
N1 C4 1.387(4) . ?
N1 C1 1.337(4) . ?
N2 C5 1.312(4) . ?
N2 C6 1.416(4) . ?
C4 C3 1.400(4) . ?
C4 C5 1.406(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.378(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.398(5) . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C6 C11 1.398(5) . ?
C6 C7 1.382(5) . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.388(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.366(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(8) . ?
C9 H9 0.9300 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 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
S1 Ru1 S1 93.14(4) . 2_655 ?
N1 Ru1 S1 98.73(7) 2_655 . ?
N1 Ru1 S1 98.73(7) . 2_655 ?
N1 Ru1 S1 88.70(7) 2_655 2_655 ?
N1 Ru1 S1 88.70(7) . . ?
N1 Ru1 N1 169.21(13) . 2_655 ?
N2 Ru1 S1 173.54(7) . 2_655 ?
N2 Ru1 S1 92.42(7) . . ?
N2 Ru1 S1 173.54(7) 2_655 . ?
N2 Ru1 S1 92.42(7) 2_655 2_655 ?
N2 Ru1 N1 93.71(9) 2_655 . ?
N2 Ru1 N1 78.10(9) . . ?
N2 Ru1 N1 93.71(9) . 2_655 ?
N2 Ru1 N1 78.10(9) 2_655 2_655 ?
N2 Ru1 N2 82.23(12) . 2_655 ?
O1 S1 Ru1 120.04(10) . 2_655 ?
C13 S1 Ru1 113.39(13) . 2_655 ?
C13 S1 O1 105.94(16) . . ?
C12 S1 Ru1 111.12(12) . 2_655 ?
C12 S1 O1 106.13(17) . . ?
C12 S1 C13 97.7(2) . . ?
C4 N1 Ru1 113.35(19) . 2_655 ?
C1 N1 Ru1 140.1(2) . 2_655 ?
C1 N1 C4 106.4(3) . . ?
C5 N2 Ru1 112.3(2) . 2_655 ?
C6 N2 Ru1 125.93(19) . 2_655 ?
C6 N2 C5 119.9(3) . . ?
C3 C4 N1 109.6(3) . . ?
C5 C4 N1 116.3(3) . . ?
C5 C4 C3 134.1(3) . . ?
H3 C3 C4 126.9(2) . . ?
C2 C3 C4 106.2(3) . . ?
C2 C3 H3 126.9(2) . . ?
H2 C2 C3 126.4(2) . . ?
C1 C2 C3 107.1(3) . . ?
C1 C2 H2 126.4(2) . . ?
C4 C5 N2 119.3(3) . . ?
H5 C5 N2 120.36(17) . . ?
H5 C5 C4 120.36(18) . . ?
C2 C1 N1 110.7(3) . . ?
H1 C1 N1 124.66(19) . . ?
H1 C1 C2 124.7(2) . . ?
C11 C6 N2 121.3(3) . . ?
C7 C6 N2 119.2(3) . . ?
C7 C6 C11 119.5(3) . . ?
H13a C13 S1 109.5 . . ?
H13b C13 S1 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 S1 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H11 C11 C6 120.4(2) . . ?
C10 C11 C6 119.1(5) . . ?
C10 C11 H11 120.4(3) . . ?
H7 C7 C6 120.1(2) . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.1(3) . . ?
H10 C10 C11 119.4(3) . . ?
C9 C10 C11 121.1(5) . . ?
C9 C10 H10 119.4(3) . . ?
H8 C8 C7 119.6(3) . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.6(3) . . ?
C8 C9 C10 119.6(4) . . ?
H9 C9 C10 120.2(3) . . ?
H9 C9 C8 120.2(3) . . ?
H12a C12 S1 109.5 . . ?
H12b C12 S1 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 S1 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C4 C3 -177.0(2) 2_655 . . . ?
Ru1 N1 C4 C3 -177.0(2) . . . . ?
Ru1 N1 C4 C5 3.2(2) . . . . ?
Ru1 N1 C4 C5 3.2(2) 2_655 . . . ?
Ru1 N1 C1 C2 175.3(4) 2_655 . . . ?
Ru1 N1 C1 C2 175.3(4) . . . . ?
Ru1 N2 C5 C4 -8.3(2) 2_655 . . . ?
Ru1 N2 C5 C4 -8.3(2) . . . . ?
Ru1 N2 C6 C11 -123.4(3) . . . . ?
Ru1 N2 C6 C11 -123.4(3) 2_655 . . . ?
Ru1 N2 C6 C7 55.1(3) 2_655 . . . ?
Ru1 N2 C6 C7 55.1(3) . . . . ?
N1 C4 C3 C2 0.5(3) . . . . ?
N1 C4 C5 N2 3.7(3) . . . . ?
N1 C1 C2 C3 -0.0(3) . . . . ?
N2 C5 C4 C3 -176.1(3) . . . . ?
N2 C6 C11 C10 178.3(3) . . . . ?
N2 C6 C7 C8 -178.6(3) . . . . ?
C4 C3 C2 C1 -0.3(3) . . . . ?
C6 C11 C10 C9 0.3(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C11 C10 C9 C8 -0.1(5) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?


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

data_SB_ACRD18_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2189993'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C28 H34 N4 O2 Ru S2'
_chemical_formula_sum            'C28 H34 N4 O2 Ru S2'
_chemical_formula_weight         623.78
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   9.9413(11)
_cell_length_b                   21.144(2)
_cell_length_c                   13.6997(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.252(3)
_cell_angle_gamma                90
_cell_volume                     2824.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1348
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      27.23
_exptl_absorpt_coefficient_mu    0.735
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             1284.655
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9935
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            86752
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9935
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         1.80
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9935
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  CCD
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5539
_reflns_number_total             6273
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.6054
_refine_diff_density_min         -0.4664
_refine_diff_density_rms         0.0768
_refine_ls_d_res_high            0.7767
_refine_ls_d_res_low             11.3404
_refine_ls_goodness_of_fit_ref   1.0845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.0845
_refine_ls_shift/su_max          -0.0020
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+2.2216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0829
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C17(H17),
 C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C24(H24a,H24b,H24c), C27(H27a,H27b,H27c), C28(H28a,H28b,
 H28c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c)
;
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_refinement_flags_posn
Ru1 Ru 0.687411(17) 0.612153(8) 0.277024(12) 0.03156(7) Uani 1.000000 .
S2 S 0.74578(7) 0.51386(3) 0.24010(5) 0.04450(15) Uani 1.000000 .
S1 S 0.76534(6) 0.65350(3) 0.14733(4) 0.03981(13) Uani 1.000000 .
O2 O 0.8875(2) 0.50121(11) 0.2299(2) 0.0728(6) Uani 1.000000 .
O1 O 0.6863(2) 0.64309(11) 0.04585(13) 0.0640(6) Uani 1.000000 .
N1 N 0.4881(2) 0.59534(9) 0.20180(15) 0.0389(4) Uani 1.000000 .
N2 N 0.58772(19) 0.58267(9) 0.39595(14) 0.0371(4) Uani 1.000000 .
N4 N 0.64308(18) 0.70316(9) 0.33178(13) 0.0335(4) Uani 1.000000 .
N3 N 0.87355(19) 0.63576(10) 0.36819(14) 0.0370(4) Uani 1.000000 .
C1 C 0.4135(3) 0.59783(13) 0.1089(2) 0.0478(6) Uani 1.000000 .
H1 H 0.4470(3) 0.60944(13) 0.0526(2) 0.0573(7) Uiso 1.000000 R
C2 C 0.2773(3) 0.58032(15) 0.1092(2) 0.0588(7) Uani 1.000000 .
H2 H 0.2059(3) 0.57849(15) 0.0541(2) 0.0706(9) Uiso 1.000000 R
C3 C 0.2688(3) 0.56643(15) 0.2055(2) 0.0572(7) Uani 1.000000 .
H3 H 0.1912(3) 0.55340(15) 0.2284(2) 0.0686(8) Uiso 1.000000 R
C4 C 0.4007(2) 0.57583(12) 0.2625(2) 0.0437(5) Uani 1.000000 .
C5 C 0.4567(2) 0.57111(12) 0.36441(19) 0.0434(5) Uani 1.000000 .
H5 H 0.4016(2) 0.55990(12) 0.40922(19) 0.0520(6) Uiso 1.000000 R
C6 C 0.6378(3) 0.58741(11) 0.50074(18) 0.0398(5) Uani 1.000000 .
C7 C 0.5592(3) 0.61420(12) 0.5637(2) 0.0477(6) Uani 1.000000 .
H7 H 0.4724(3) 0.62997(12) 0.5373(2) 0.0572(7) Uiso 1.000000 R
C8 C 0.6093(3) 0.61758(13) 0.6654(2) 0.0533(7) Uani 1.000000 .
H8 H 0.5547(3) 0.63525(13) 0.7062(2) 0.0640(8) Uiso 1.000000 R
C9 C 0.7381(3) 0.59534(13) 0.7076(2) 0.0508(6) Uani 1.000000 .
C12 C 0.7912(4) 0.59914(18) 0.8186(2) 0.0745(10) Uani 1.000000 .
H12a H 0.8774(15) 0.5774(12) 0.8353(4) 0.1118(15) Uiso 1.000000 GR
H12b H 0.804(3) 0.64266(18) 0.8383(4) 0.1118(15) Uiso 1.000000 GR
H12c H 0.7263(14) 0.5798(12) 0.8529(2) 0.1118(15) Uiso 1.000000 GR
C10 C 0.8175(3) 0.57024(13) 0.64452(19) 0.0501(6) Uani 1.000000 .
H10 H 0.9053(3) 0.55565(13) 0.67101(19) 0.0602(7) Uiso 1.000000 R
C11 C 0.7689(3) 0.56638(12) 0.54264(18) 0.0451(6) Uani 1.000000 .
H11 H 0.8246(3) 0.54954(12) 0.50193(18) 0.0541(7) Uiso 1.000000 R
C17 C 0.7462(2) 0.72666(11) 0.39554(16) 0.0381(5) Uani 1.000000 .
H17 H 0.7366(2) 0.76450(11) 0.42807(16) 0.0457(6) Uiso 1.000000 R
C16 C 0.8720(2) 0.69395(12) 0.41433(17) 0.0391(5) Uani 1.000000 .
C13 C 1.0019(3) 0.61309(13) 0.3945(2) 0.0468(6) Uani 1.000000 .
H13 H 1.0316(3) 0.57455(13) 0.3737(2) 0.0561(7) Uiso 1.000000 R
C14 C 1.0844(3) 0.65574(16) 0.4575(2) 0.0586(7) Uani 1.000000 .
H14 H 1.1767(3) 0.65071(16) 0.4858(2) 0.0703(9) Uiso 1.000000 R
C15 C 1.0027(3) 0.70669(15) 0.4698(2) 0.0533(7) Uani 1.000000 .
H15 H 1.0295(3) 0.74266(15) 0.5077(2) 0.0640(8) Uiso 1.000000 R
C18 C 0.5128(2) 0.73295(10) 0.32003(17) 0.0362(5) Uani 1.000000 .
C19 C 0.4646(3) 0.75727(13) 0.4010(2) 0.0467(6) Uani 1.000000 .
H19 H 0.5185(3) 0.75446(13) 0.4645(2) 0.0561(7) Uiso 1.000000 R
C20 C 0.3365(3) 0.78574(14) 0.3876(2) 0.0564(7) Uani 1.000000 .
H20 H 0.3057(3) 0.80178(14) 0.4425(2) 0.0677(8) Uiso 1.000000 R
C21 C 0.2534(3) 0.79080(12) 0.2940(2) 0.0528(7) Uani 1.000000 .
C24 C 0.1132(3) 0.82058(17) 0.2820(3) 0.0755(10) Uani 1.000000 .
H24a H 0.0569(10) 0.7957(8) 0.3168(18) 0.1132(15) Uiso 1.000000 GR
H24b H 0.1218(4) 0.8627(5) 0.3088(19) 0.1132(15) Uiso 1.000000 GR
H24c H 0.0717(12) 0.8223(12) 0.2126(4) 0.1132(15) Uiso 1.000000 GR
C22 C 0.3023(3) 0.76631(13) 0.2142(2) 0.0522(7) Uani 1.000000 .
H22 H 0.2483(3) 0.76915(13) 0.1508(2) 0.0626(8) Uiso 1.000000 R
C23 C 0.4299(3) 0.73759(12) 0.22616(19) 0.0445(5) Uani 1.000000 .
H23 H 0.4601(3) 0.72138(12) 0.17109(19) 0.0534(7) Uiso 1.000000 R
C27 C 0.7119(5) 0.45772(15) 0.3289(3) 0.0916(14) Uani 1.000000 .
H27a H 0.711(3) 0.4160(2) 0.3012(10) 0.137(2) Uiso 1.000000 GR
H27b H 0.7823(19) 0.4602(11) 0.3877(10) 0.137(2) Uiso 1.000000 GR
H27c H 0.6245(16) 0.4667(10) 0.3457(19) 0.137(2) Uiso 1.000000 GR
C28 C 0.6403(5) 0.4819(2) 0.1314(3) 0.1127(19) Uani 1.000000 .
H28a H 0.646(3) 0.5081(11) 0.0752(6) 0.169(3) Uiso 1.000000 GR
H28b H 0.671(3) 0.4399(8) 0.1202(18) 0.169(3) Uiso 1.000000 GR
H28c H 0.5469(9) 0.4805(18) 0.1403(12) 0.169(3) Uiso 1.000000 GR
C25 C 0.9389(4) 0.6350(2) 0.1433(3) 0.0847(13) Uani 1.000000 .
H25a H 0.9500(8) 0.5899(2) 0.142(2) 0.1271(19) Uiso 1.000000 GR
H25b H 0.9623(10) 0.6530(13) 0.0845(12) 0.1271(19) Uiso 1.000000 GR
H25c H 0.9981(4) 0.6521(12) 0.2011(12) 0.1271(19) Uiso 1.000000 GR
C26 C 0.7831(4) 0.73721(14) 0.1599(2) 0.0607(8) Uani 1.000000 .
H26a H 0.824(2) 0.75356(19) 0.1071(10) 0.0910(12) Uiso 1.000000 GR
H26b H 0.6944(4) 0.75601(17) 0.1564(17) 0.0910(12) Uiso 1.000000 GR
H26c H 0.8405(19) 0.74711(15) 0.2228(8) 0.0910(12) Uiso 1.000000 GR


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 S2 2.2419(7) . ?
Ru1 S1 2.2492(6) . ?
Ru1 N1 2.0774(19) . ?
Ru1 N2 2.1576(18) . ?
Ru1 N4 2.1422(18) . ?
Ru1 N3 2.0812(19) . ?
S2 O2 1.467(2) . ?
S2 C27 1.778(4) . ?
S2 C28 1.778(3) . ?
S1 O1 1.474(2) . ?
S1 C25 1.781(3) . ?
S1 C26 1.784(3) . ?
N1 C1 1.344(3) . ?
N1 C4 1.378(3) . ?
N2 C5 1.313(3) . ?
N2 C6 1.428(3) . ?
N4 C17 1.308(3) . ?
N4 C18 1.421(3) . ?
N3 C16 1.385(3) . ?
N3 C13 1.345(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.404(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.404(4) . ?
C4 C5 1.402(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(4) . ?
C6 C11 1.390(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(4) . ?
C9 C12 1.511(4) . ?
C9 C10 1.385(4) . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.408(3) . ?
C16 C15 1.397(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.398(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9300 . ?
C18 C19 1.390(3) . ?
C18 C23 1.389(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(4) . ?
C21 C24 1.509(4) . ?
C21 C22 1.381(4) . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9300 . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 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
S1 Ru1 S2 92.17(2) . . ?
N1 Ru1 S2 89.61(6) . . ?
N1 Ru1 S1 96.70(6) . . ?
N2 Ru1 S2 94.58(6) . . ?
N2 Ru1 S1 171.34(5) . . ?
N2 Ru1 N1 77.94(8) . . ?
N4 Ru1 S2 172.62(5) . . ?
N4 Ru1 S1 93.07(5) . . ?
N4 Ru1 N1 94.93(7) . . ?
N4 Ru1 N2 80.73(7) . . ?
N3 Ru1 S2 96.82(6) . . ?
N3 Ru1 S1 88.73(5) . . ?
N3 Ru1 N1 171.43(8) . . ?
N3 Ru1 N2 95.84(7) . . ?
N3 Ru1 N4 78.11(7) . . ?
O2 S2 Ru1 119.09(10) . . ?
C27 S2 Ru1 111.88(12) . . ?
C27 S2 O2 104.88(18) . . ?
C28 S2 Ru1 113.87(13) . . ?
C28 S2 O2 105.7(2) . . ?
C28 S2 C27 99.2(2) . . ?
O1 S1 Ru1 119.00(9) . . ?
C25 S1 Ru1 115.10(11) . . ?
C25 S1 O1 106.22(17) . . ?
C26 S1 Ru1 110.64(10) . . ?
C26 S1 O1 105.29(14) . . ?
C26 S1 C25 98.20(19) . . ?
C1 N1 Ru1 139.50(19) . . ?
C4 N1 Ru1 113.85(16) . . ?
C4 N1 C1 106.6(2) . . ?
C5 N2 Ru1 112.19(16) . . ?
C6 N2 Ru1 128.11(15) . . ?
C6 N2 C5 118.2(2) . . ?
C17 N4 Ru1 112.76(15) . . ?
C18 N4 Ru1 127.13(14) . . ?
C18 N4 C17 119.06(19) . . ?
C16 N3 Ru1 113.54(15) . . ?
C13 N3 Ru1 139.58(18) . . ?
C13 N3 C16 106.8(2) . . ?
H1 C1 N1 125.01(15) . . ?
C2 C1 N1 110.0(3) . . ?
C2 C1 H1 125.01(17) . . ?
H2 C2 C1 126.27(17) . . ?
C3 C2 C1 107.5(2) . . ?
C3 C2 H2 126.27(17) . . ?
H3 C3 C2 126.90(17) . . ?
C4 C3 C2 106.2(3) . . ?
C4 C3 H3 126.90(17) . . ?
C3 C4 N1 109.7(2) . . ?
C5 C4 N1 116.6(2) . . ?
C5 C4 C3 133.7(3) . . ?
C4 C5 N2 119.3(2) . . ?
H5 C5 N2 120.33(14) . . ?
H5 C5 C4 120.33(14) . . ?
C7 C6 N2 121.6(2) . . ?
C11 C6 N2 120.5(2) . . ?
C11 C6 C7 117.9(2) . . ?
H7 C7 C6 119.70(16) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.70(17) . . ?
H8 C8 C7 119.19(17) . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.19(16) . . ?
C12 C9 C8 121.1(3) . . ?
C10 C9 C8 117.7(3) . . ?
C10 C9 C12 121.3(3) . . ?
H12a C12 C9 109.5 . . ?
H12b C12 C9 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C9 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H10 C10 C9 119.28(17) . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.28(16) . . ?
C10 C11 C6 120.7(2) . . ?
H11 C11 C6 119.64(14) . . ?
H11 C11 C10 119.64(16) . . ?
H17 C17 N4 120.40(13) . . ?
C16 C17 N4 119.2(2) . . ?
C16 C17 H17 120.40(14) . . ?
C17 C16 N3 116.2(2) . . ?
C15 C16 N3 109.1(2) . . ?
C15 C16 C17 134.7(2) . . ?
H13 C13 N3 124.86(15) . . ?
C14 C13 N3 110.3(2) . . ?
C14 C13 H13 124.86(16) . . ?
H14 C14 C13 126.54(16) . . ?
C15 C14 C13 106.9(2) . . ?
C15 C14 H14 126.54(16) . . ?
C14 C15 C16 106.9(2) . . ?
H15 C15 C16 126.56(16) . . ?
H15 C15 C14 126.56(16) . . ?
C19 C18 N4 121.5(2) . . ?
C23 C18 N4 119.9(2) . . ?
C23 C18 C19 118.6(2) . . ?
H19 C19 C18 119.85(14) . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.85(17) . . ?
H20 C20 C19 119.28(17) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.28(17) . . ?
C24 C21 C20 120.3(3) . . ?
C22 C21 C20 117.7(2) . . ?
C22 C21 C24 122.0(3) . . ?
H24a C24 C21 109.5 . . ?
H24b C24 C21 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C21 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H22 C22 C21 119.14(15) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.14(17) . . ?
C22 C23 C18 120.2(2) . . ?
H23 C23 C18 119.88(15) . . ?
H23 C23 C22 119.88(17) . . ?
H27a C27 S2 109.5 . . ?
H27b C27 S2 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 S2 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28a C28 S2 109.5 . . ?
H28b C28 S2 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 S2 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H25a C25 S1 109.5 . . ?
H25b C25 S1 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 S1 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H26a C26 S1 109.5 . . ?
H26b C26 S1 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 S1 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C1 C2 -179.1(3) . . . . ?
Ru1 N1 C4 C3 179.30(19) . . . . ?
Ru1 N1 C4 C5 0.95(18) . . . . ?
Ru1 N2 C5 C4 2.97(18) . . . . ?
Ru1 N2 C6 C7 129.1(2) . . . . ?
Ru1 N2 C6 C11 -49.5(2) . . . . ?
Ru1 N4 C17 C16 4.85(17) . . . . ?
Ru1 N4 C18 C19 128.5(2) . . . . ?
Ru1 N4 C18 C23 -50.8(2) . . . . ?
Ru1 N3 C16 C17 1.98(17) . . . . ?
Ru1 N3 C16 C15 -177.23(18) . . . . ?
Ru1 N3 C13 C14 176.3(3) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
N1 C4 C3 C2 0.2(3) . . . . ?
N1 C4 C5 N2 -2.7(3) . . . . ?
N2 C5 C4 C3 179.4(2) . . . . ?
N2 C6 C7 C8 179.2(2) . . . . ?
N2 C6 C11 C10 -179.3(2) . . . . ?
N4 C17 C16 N3 -4.7(2) . . . . ?
N4 C17 C16 C15 174.2(2) . . . . ?
N4 C18 C19 C20 -179.5(2) . . . . ?
N4 C18 C23 C22 179.7(2) . . . . ?
N3 C16 C15 C14 -0.2(2) . . . . ?
N3 C13 C14 C15 -0.3(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 178.1(2) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C6 C11 C10 C9 -0.4(3) . . . . ?
C7 C8 C9 C12 -179.8(3) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C17 C16 C15 C14 -179.2(3) . . . . ?
C16 C15 C14 C13 0.3(3) . . . . ?
C18 C19 C20 C21 -0.0(3) . . . . ?
C18 C23 C22 C21 -0.2(3) . . . . ?
C19 C20 C21 C24 178.5(3) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
