# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2376695'
loop_
_audit_author_name
_audit_author_address
'Jagan Rajamoni'
;Department of Chemistry and Biochemistry University of Missouri St Louis USA
United States of America
;
_audit_update_record             
;
2024-12-01 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 N8 Ru S2'
_chemical_formula_weight         633.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   17.4346(3)
_cell_length_b                   8.91820(10)
_cell_length_c                   17.5800(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.318(2)
_cell_angle_gamma                90
_cell_volume                     2636.32(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25429
_cell_measurement_theta_min      1.9180
_cell_measurement_theta_max      27.1070

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.788
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9033
_exptl_absorpt_correction_T_max  1.0000
_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      293(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            38260
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4903
_reflns_number_gt                4277
_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    'SHELXS-2019/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    
'OLEX2 (Dolomanov, et al., 2009), Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2015)'

_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)+(0.0352P)²+0.9789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4903
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.44002(2) 0.28557(2) 0.18337(2) 0.03608(8) Uani 1 1 d . . . . .
S1 S 0.30127(4) 0.36135(9) 0.15922(4) 0.05236(17) Uani 1 1 d . . . . .
S2 S 0.55669(4) 0.17779(7) 0.15987(4) 0.04814(16) Uani 1 1 d . . . . .
N1 N 0.36929(12) 0.2096(2) 0.07372(11) 0.0410(5) Uani 1 1 d . . . . .
N2 N 0.64787(13) 0.4025(3) 0.23337(13) 0.0570(6) Uani 1 1 d . . . . .
N3 N 0.46661(11) 0.4975(2) 0.15024(10) 0.0385(4) Uani 1 1 d . . . . .
N4 N 0.55618(12) 0.5761(2) 0.35678(11) 0.0437(5) Uani 1 1 d . . . . .
N5 N 0.49169(11) 0.3710(2) 0.28368(10) 0.0376(4) Uani 1 1 d . . . . .
N6 N 0.43258(11) 0.1117(2) 0.25868(11) 0.0401(4) Uani 1 1 d . . . . .
N7 N 0.54498(12) 0.3414(2) 0.42079(11) 0.0430(5) Uani 1 1 d . . . . .
N8 N 0.61982(13) 0.4724(3) 0.56322(12) 0.0562(6) Uani 1 1 d . . . . .
C1 C 0.37868(16) 0.1316(3) 0.01129(14) 0.0514(6) Uani 1 1 d . . . . .
H1 H 0.427406 0.086136 0.014326 0.062 Uiso 1 1 calc R U . . .
C2 C 0.31873(18) 0.1171(4) -0.05652(16) 0.0655(8) Uani 1 1 d . . . . .
H2 H 0.326575 0.063304 -0.099162 0.079 Uiso 1 1 calc R U . . .
C3 C 0.24637(17) 0.1838(4) -0.06037(16) 0.0663(8) Uani 1 1 d . . . . .
H3 H 0.205372 0.176963 -0.106447 0.080 Uiso 1 1 calc R U . . .
C4 C 0.23463(16) 0.2595(4) 0.00269(16) 0.0592(7) Uani 1 1 d . . . . .
H4 H 0.185534 0.302377 0.000826 0.071 Uiso 1 1 calc R U . . .
C5 C 0.29784(14) 0.2715(3) 0.07028(13) 0.0442(6) Uani 1 1 d . . . . .
C6 C 0.63433(14) 0.3084(3) 0.17238(14) 0.0415(5) Uani 1 1 d . . . . .
C7 C 0.68273(18) 0.3092(3) 0.12100(18) 0.0652(8) Uani 1 1 d . . . . .
H7 H 0.673022 0.243434 0.078445 0.078 Uiso 1 1 calc R U . . .
C8 C 0.7455(2) 0.4089(4) 0.1340(2) 0.0860(11) Uani 1 1 d . . . . .
H8 H 0.778837 0.409933 0.100571 0.103 Uiso 1 1 calc R U . . .
C9 C 0.75819(19) 0.5054(4) 0.1958(2) 0.0782(10) Uani 1 1 d . . . . .
H9 H 0.799891 0.573812 0.205294 0.094 Uiso 1 1 calc R U . . .
C10 C 0.70872(18) 0.4990(3) 0.24267(18) 0.0668(8) Uani 1 1 d . . . . .
H10 H 0.717222 0.566150 0.284545 0.080 Uiso 1 1 calc R U . . .
C11 C 0.45165(15) 0.5560(3) 0.07750(13) 0.0473(6) Uani 1 1 d . . . . .
H11 H 0.425169 0.497637 0.034800 0.057 Uiso 1 1 calc R U . . .
C12 C 0.47402(18) 0.6993(3) 0.06372(15) 0.0584(7) Uani 1 1 d . . . . .
H12 H 0.463738 0.735623 0.012435 0.070 Uiso 1 1 calc R U . . .
C13 C 0.51157(19) 0.7880(3) 0.12612(16) 0.0591(7) Uani 1 1 d . . . . .
H13 H 0.526578 0.885269 0.117573 0.071 Uiso 1 1 calc R U . . .
C14 C 0.52690(17) 0.7316(3) 0.20171(15) 0.0488(6) Uani 1 1 d . . . . .
H14 H 0.552153 0.790070 0.244848 0.059 Uiso 1 1 calc R U . . .
C15 C 0.50407(13) 0.5872(3) 0.21191(12) 0.0393(5) Uani 1 1 d . . . . .
C16 C 0.51908(13) 0.5131(3) 0.28920(13) 0.0383(5) Uani 1 1 d . . . . .
C17 C 0.56749(14) 0.4860(3) 0.42131(13) 0.0426(5) Uani 1 1 d . . . . .
C18 C 0.50681(13) 0.2884(3) 0.35049(13) 0.0390(5) Uani 1 1 d . . . . .
C19 C 0.47378(13) 0.1369(3) 0.33555(13) 0.0404(5) Uani 1 1 d . . . . .
C20 C 0.47947(16) 0.0295(3) 0.39340(15) 0.0526(6) Uani 1 1 d . . . . .
H20 H 0.509397 0.048947 0.444619 0.063 Uiso 1 1 calc R U . . .
C21 C 0.44114(17) -0.1062(3) 0.37577(16) 0.0578(7) Uani 1 1 d . . . . .
H21 H 0.444998 -0.179861 0.414043 0.069 Uiso 1 1 calc R U . . .
C22 C 0.39683(16) -0.1285(3) 0.29914(17) 0.0579(7) Uani 1 1 d . . . . .
H22 H 0.368690 -0.217427 0.285436 0.069 Uiso 1 1 calc R U . . .
C23 C 0.39402(14) -0.0198(3) 0.24277(15) 0.0479(6) Uani 1 1 d . . . . .
H23 H 0.364125 -0.038315 0.191430 0.058 Uiso 1 1 calc R U . . .
C24 C 0.61088(14) 0.5558(3) 0.49734(13) 0.0453(6) Uani 1 1 d . . . . .
C25 C 0.64026(19) 0.6979(3) 0.49784(16) 0.0634(8) Uani 1 1 d . . . . .
H25 H 0.631731 0.752403 0.451241 0.076 Uiso 1 1 calc R U . . .
C26 C 0.6828(2) 0.7597(4) 0.56850(19) 0.0746(9) Uani 1 1 d . . . . .
H26 H 0.703732 0.855959 0.570102 0.090 Uiso 1 1 calc R U . . .
C27 C 0.69374(18) 0.6769(4) 0.63611(17) 0.0672(8) Uani 1 1 d . . . . .
H27 H 0.722421 0.715033 0.684515 0.081 Uiso 1 1 calc R U . . .
C28 C 0.66125(17) 0.5367(4) 0.63038(15) 0.0614(7) Uani 1 1 d . . . . .
H28 H 0.668451 0.481568 0.676648 0.074 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 N5 1.9139(18) . ?
Ru1 N6 2.0650(18) . ?
Ru1 N3 2.0659(18) . ?
Ru1 N1 2.1070(19) . ?
Ru1 S2 2.3824(7) . ?
Ru1 S1 2.4386(7) . ?
S1 C5 1.744(2) . ?
S2 C6 1.755(2) . ?
N1 C1 1.345(3) . ?
N1 C5 1.349(3) . ?
N2 C6 1.333(3) . ?
N2 C10 1.342(3) . ?
N3 C11 1.342(3) . ?
N3 C15 1.367(3) . ?
N4 C16 1.319(3) . ?
N4 C17 1.361(3) . ?
N5 C16 1.348(3) . ?
N5 C18 1.352(3) . ?
N6 C23 1.344(3) . ?
N6 C19 1.371(3) . ?
N7 C18 1.327(3) . ?
N7 C17 1.347(3) . ?
N8 C28 1.339(3) . ?
N8 C24 1.350(3) . ?
C1 C2 1.368(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(4) . ?
C4 H4 0.9300 . ?
C6 C7 1.389(4) . ?
C7 C8 1.381(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.357(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.343(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.375(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.471(3) . ?
C17 C24 1.487(3) . ?
C18 C19 1.464(3) . ?
C19 C20 1.382(3) . ?
C20 C21 1.378(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.366(4) . ?
C25 C26 1.382(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(4) . ?
C27 H27 0.9300 . ?
C28 H28 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
N5 Ru1 N6 78.59(7) . . ?
N5 Ru1 N3 79.02(7) . . ?
N6 Ru1 N3 157.56(7) . . ?
N5 Ru1 N1 172.00(8) . . ?
N6 Ru1 N1 102.97(7) . . ?
N3 Ru1 N1 99.03(7) . . ?
N5 Ru1 S2 96.02(6) . . ?
N6 Ru1 S2 90.54(5) . . ?
N3 Ru1 S2 93.14(5) . . ?
N1 Ru1 S2 91.83(6) . . ?
N5 Ru1 S1 104.70(6) . . ?
N6 Ru1 S1 95.29(5) . . ?
N3 Ru1 S1 89.06(5) . . ?
N1 Ru1 S1 67.41(6) . . ?
S2 Ru1 S1 159.20(2) . . ?
C5 S1 Ru1 79.99(8) . . ?
C6 S2 Ru1 112.10(8) . . ?
C1 N1 C5 119.0(2) . . ?
C1 N1 Ru1 138.12(17) . . ?
C5 N1 Ru1 102.69(15) . . ?
C6 N2 C10 117.9(2) . . ?
C11 N3 C15 117.4(2) . . ?
C11 N3 Ru1 128.55(16) . . ?
C15 N3 Ru1 114.07(14) . . ?
C16 N4 C17 115.3(2) . . ?
C16 N5 C18 117.75(19) . . ?
C16 N5 Ru1 120.79(14) . . ?
C18 N5 Ru1 121.30(16) . . ?
C23 N6 C19 116.8(2) . . ?
C23 N6 Ru1 129.38(16) . . ?
C19 N6 Ru1 113.80(15) . . ?
C18 N7 C17 114.92(19) . . ?
C28 N8 C24 115.7(2) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.3(2) . . ?
N1 C5 S1 109.59(17) . . ?
C4 C5 S1 129.1(2) . . ?
N2 C6 C7 120.7(2) . . ?
N2 C6 S2 119.04(19) . . ?
C7 C6 S2 120.2(2) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N2 C10 C9 124.6(3) . . ?
N2 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
N3 C11 C12 122.5(2) . . ?
N3 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 119.4(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 118.6(2) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N3 C15 C14 122.7(2) . . ?
N3 C15 C16 113.61(19) . . ?
C14 C15 C16 123.7(2) . . ?
N4 C16 N5 123.0(2) . . ?
N4 C16 C15 124.4(2) . . ?
N5 C16 C15 112.50(19) . . ?
N7 C17 N4 125.5(2) . . ?
N7 C17 C24 119.0(2) . . ?
N4 C17 C24 115.4(2) . . ?
N7 C18 N5 123.3(2) . . ?
N7 C18 C19 125.0(2) . . ?
N5 C18 C19 111.70(19) . . ?
N6 C19 C20 121.9(2) . . ?
N6 C19 C18 114.01(19) . . ?
C20 C19 C18 124.0(2) . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 117.4(2) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 H21 121.3 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N6 C23 C22 122.9(2) . . ?
N6 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
N8 C24 C25 123.2(2) . . ?
N8 C24 C17 117.1(2) . . ?
C25 C24 C17 119.7(2) . . ?
C24 C25 C26 119.1(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C26 118.0(3) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
N8 C28 C27 125.0(3) . . ?
N8 C28 H28 117.5 . . ?
C27 C28 H28 117.5 . . ?

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
C5 N1 C1 C2 2.1(4) . . . . ?
Ru1 N1 C1 C2 -172.1(2) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C1 N1 C5 C4 -1.8(3) . . . . ?
Ru1 N1 C5 C4 174.2(2) . . . . ?
C1 N1 C5 S1 178.47(17) . . . . ?
Ru1 N1 C5 S1 -5.52(17) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C3 C4 C5 S1 179.6(2) . . . . ?
Ru1 S1 C5 N1 4.72(15) . . . . ?
Ru1 S1 C5 C4 -175.0(2) . . . . ?
C10 N2 C6 C7 1.0(4) . . . . ?
C10 N2 C6 S2 178.5(2) . . . . ?
Ru1 S2 C6 N2 42.4(2) . . . . ?
Ru1 S2 C6 C7 -140.1(2) . . . . ?
N2 C6 C7 C8 0.1(4) . . . . ?
S2 C6 C7 C8 -177.3(3) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C6 N2 C10 C9 -1.5(5) . . . . ?
C8 C9 C10 N2 0.8(5) . . . . ?
C15 N3 C11 C12 1.4(4) . . . . ?
Ru1 N3 C11 C12 -178.9(2) . . . . ?
N3 C11 C12 C13 -1.4(4) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C11 N3 C15 C14 -0.6(3) . . . . ?
Ru1 N3 C15 C14 179.65(19) . . . . ?
C11 N3 C15 C16 -179.1(2) . . . . ?
Ru1 N3 C15 C16 1.1(2) . . . . ?
C13 C14 C15 N3 -0.2(4) . . . . ?
C13 C14 C15 C16 178.2(2) . . . . ?
C17 N4 C16 N5 2.0(3) . . . . ?
C17 N4 C16 C15 -176.9(2) . . . . ?
C18 N5 C16 N4 -3.3(3) . . . . ?
Ru1 N5 C16 N4 -178.88(17) . . . . ?
C18 N5 C16 C15 175.71(19) . . . . ?
Ru1 N5 C16 C15 0.2(3) . . . . ?
N3 C15 C16 N4 178.2(2) . . . . ?
C14 C15 C16 N4 -0.4(4) . . . . ?
N3 C15 C16 N5 -0.8(3) . . . . ?
C14 C15 C16 N5 -179.4(2) . . . . ?
C18 N7 C17 N4 -2.0(3) . . . . ?
C18 N7 C17 C24 -179.9(2) . . . . ?
C16 N4 C17 N7 0.8(3) . . . . ?
C16 N4 C17 C24 178.7(2) . . . . ?
C17 N7 C18 N5 0.5(3) . . . . ?
C17 N7 C18 C19 -177.4(2) . . . . ?
C16 N5 C18 N7 2.0(3) . . . . ?
Ru1 N5 C18 N7 177.49(17) . . . . ?
C16 N5 C18 C19 -179.87(19) . . . . ?
Ru1 N5 C18 C19 -4.3(3) . . . . ?
C23 N6 C19 C20 3.6(3) . . . . ?
Ru1 N6 C19 C20 -176.11(19) . . . . ?
C23 N6 C19 C18 -173.4(2) . . . . ?
Ru1 N6 C19 C18 6.8(2) . . . . ?
N7 C18 C19 N6 176.0(2) . . . . ?
N5 C18 C19 N6 -2.1(3) . . . . ?
N7 C18 C19 C20 -0.9(4) . . . . ?
N5 C18 C19 C20 -179.1(2) . . . . ?
N6 C19 C20 C21 -2.2(4) . . . . ?
C18 C19 C20 C21 174.5(2) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C23 2.1(4) . . . . ?
C19 N6 C23 C22 -2.2(3) . . . . ?
Ru1 N6 C23 C22 177.48(19) . . . . ?
C21 C22 C23 N6 -0.7(4) . . . . ?
C28 N8 C24 C25 -1.3(4) . . . . ?
C28 N8 C24 C17 178.0(2) . . . . ?
N7 C17 C24 N8 -5.1(3) . . . . ?
N4 C17 C24 N8 176.8(2) . . . . ?
N7 C17 C24 C25 174.2(2) . . . . ?
N4 C17 C24 C25 -3.9(3) . . . . ?
N8 C24 C25 C26 1.5(5) . . . . ?
C17 C24 C25 C26 -177.8(3) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C24 N8 C28 C27 0.2(4) . . . . ?
C26 C27 C28 N8 0.7(5) . . . . ?

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
C27 H27 S1 0.93 2.96 3.592(3) 126.2 3_666 yes

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.051



