# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_rsa-1-ru
_database_code_depnum_ccdc_archive 'CCDC 2424426'
_audit_update_record             
;
2025-02-16 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_audit_creation_date             2025-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 Cl N2 O2 Ru S [+ solvent]'
_chemical_formula_sum            'C27 H23 Cl N2 O2 Ru S [+ solvent]'
_chemical_formula_weight         576.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H26 Cl N2 O2 Ru S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_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'
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                   18.7959(9)
_cell_length_b                   7.7136(3)
_cell_length_c                   19.3582(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.100(6)
_cell_angle_gamma                90
_cell_volume                     2618.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.0030
_cell_measurement_theta_min      4.0370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15153
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.502
_diffrn_reflns_theta_min         3.395
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   8.00   1.00   16.70    --  -10.76   0.00-180.00   89
  2  ω    -43.00  -4.00   1.00   16.70    --  -10.76  77.00-120.00   39
  3  ω    -33.00  48.00   1.00   16.70    --  -10.76  38.00-180.00   81
  4  ω     -5.00  25.00   1.00   16.70    --   10.92  77.00  60.00   30
  5  ω     22.00  47.00   1.00   16.70    --   10.92 -99.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0350475000
_diffrn_orient_matrix_UB_12      -0.0399581000
_diffrn_orient_matrix_UB_13      0.0032516000
_diffrn_orient_matrix_UB_21      0.0197911000
_diffrn_orient_matrix_UB_22      0.0585699000
_diffrn_orient_matrix_UB_23      0.0287542000
_diffrn_orient_matrix_UB_31      -0.0041760000
_diffrn_orient_matrix_UB_32      -0.0585569000
_diffrn_orient_matrix_UB_33      0.0265304000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4898
_reflns_number_total             6310
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.90 (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+0.7034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.94624(2) 0.56992(3) 0.23795(2) 0.02895(8) Uani 1 1 d . . . . .
Cl1 Cl 0.90810(4) 0.27921(9) 0.25400(4) 0.04266(17) Uani 1 1 d . . . . .
S1 S 1.19343(5) 0.31817(14) 0.19463(5) 0.0617(3) Uani 1 1 d . . . . .
O1 O 1.00695(11) 0.5595(2) 0.35187(10) 0.0379(4) Uani 1 1 d . . . . .
O2 O 0.97335(12) 0.4078(3) 0.09883(11) 0.0511(6) Uani 1 1 d . . . . .
N1 N 1.03791(12) 0.4461(3) 0.22143(11) 0.0319(5) Uani 1 1 d . . . . .
N2 N 1.10328(13) 0.3970(3) 0.27183(12) 0.0334(5) Uani 1 1 d . . . . .
C1 C 1.07200(15) 0.4992(3) 0.38046(14) 0.0317(6) Uani 1 1 d . . . . .
C2 C 1.11839(15) 0.4166(3) 0.34250(14) 0.0332(6) Uani 1 1 d . . . . .
C3 C 1.19022(16) 0.3617(4) 0.39970(15) 0.0396(6) Uani 1 1 d . . . . .
C4 C 1.25404(18) 0.2760(4) 0.40069(16) 0.0500(8) Uani 1 1 d . . . . .
H4 H 1.258388 0.236962 0.356929 0.060 Uiso 1 1 calc R U . . .
C5 C 1.31356(18) 0.2475(5) 0.46960(17) 0.0570(9) Uani 1 1 d . . . . .
H5 H 1.356791 0.188192 0.470041 0.068 Uiso 1 1 calc R U . . .
C6 C 1.31051(18) 0.3029(5) 0.53515(17) 0.0525(8) Uani 1 1 d . . . . .
H6 H 1.351542 0.283569 0.578944 0.063 Uiso 1 1 calc R U . . .
C7 C 1.24475(18) 0.3900(4) 0.53667(15) 0.0429(7) Uani 1 1 d . . . . .
C8 C 1.2298(2) 0.4528(4) 0.59818(16) 0.0520(8) Uani 1 1 d . . . . .
H8 H 1.266804 0.440453 0.645180 0.062 Uiso 1 1 calc R U . . .
C9 C 1.1624(2) 0.5314(4) 0.59080(16) 0.0519(8) Uani 1 1 d . . . . .
H9 H 1.154467 0.569460 0.633025 0.062 Uiso 1 1 calc R U . . .
C10 C 1.10453(19) 0.5568(4) 0.52099(16) 0.0456(7) Uani 1 1 d . . . . .
H10 H 1.058794 0.610320 0.516686 0.055 Uiso 1 1 calc R U . . .
C11 C 1.11795(16) 0.4998(4) 0.45966(14) 0.0371(6) Uani 1 1 d . . . . .
C12 C 1.18676(16) 0.4171(4) 0.46796(15) 0.0369(6) Uani 1 1 d . . . . .
C13 C 1.03354(16) 0.3985(3) 0.14987(14) 0.0349(6) Uani 1 1 d . . . . .
C14 C 1.10144(16) 0.3380(4) 0.13535(14) 0.0376(6) Uani 1 1 d . . . . .
C15 C 1.0950(2) 0.2904(5) 0.06459(17) 0.0616(10) Uani 1 1 d . . . . .
H15 H 1.049429 0.291206 0.024071 0.074 Uiso 1 1 calc R U . . .
C16 C 1.1656(2) 0.2405(6) 0.06116(19) 0.0714(12) Uani 1 1 d . . . . .
H16 H 1.171817 0.204551 0.017834 0.086 Uiso 1 1 calc R U . . .
C17 C 1.2221(2) 0.2501(5) 0.1257(2) 0.0674(11) Uani 1 1 d . . . . .
H17 H 1.272302 0.222302 0.132606 0.081 Uiso 1 1 calc R U . . .
C18 C 0.95972(17) 0.8328(4) 0.19852(17) 0.0427(7) Uani 1 1 d . . . . .
C19 C 0.92969(17) 0.8414(3) 0.25600(16) 0.0409(7) Uani 1 1 d . . . . .
H19 H 0.954876 0.908388 0.297580 0.049 Uiso 1 1 calc R U . . .
C20 C 0.86354(16) 0.7525(4) 0.25235(16) 0.0416(7) Uani 1 1 d . . . . .
H20 H 0.845046 0.764325 0.290666 0.050 Uiso 1 1 calc R U . . .
C21 C 0.82496(16) 0.6466(4) 0.19223(17) 0.0443(7) Uani 1 1 d . . . . .
C22 C 0.85486(17) 0.6325(4) 0.13526(16) 0.0454(7) Uani 1 1 d . . . . .
H22 H 0.830868 0.560761 0.094972 0.054 Uiso 1 1 calc R U . . .
C23 C 0.91942(19) 0.7240(4) 0.13834(15) 0.0458(7) Uani 1 1 d . . . . .
H23 H 0.936913 0.713423 0.099297 0.055 Uiso 1 1 calc R U . . .
C24 C 1.0297(2) 0.9327(4) 0.2024(2) 0.0584(9) Uani 1 1 d . . . . .
H24 H 1.013439 1.053274 0.190502 0.070 Uiso 1 1 calc R U . . .
C25 C 1.0889(3) 0.9349(7) 0.2778(3) 0.117(2) Uani 1 1 d . . . . .
H25A H 1.067343 0.979967 0.312196 0.176 Uiso 1 1 calc R U . . .
H25B H 1.130586 1.007017 0.278089 0.176 Uiso 1 1 calc R U . . .
H25C H 1.106930 0.819062 0.291953 0.176 Uiso 1 1 calc R U . . .
C26 C 1.0635(4) 0.8770(7) 0.1466(4) 0.137(3) Uani 1 1 d . . . . .
H26A H 1.079005 0.757859 0.155047 0.205 Uiso 1 1 calc R U . . .
H26B H 1.107026 0.947902 0.151445 0.205 Uiso 1 1 calc R U . . .
H26C H 1.026165 0.889512 0.097654 0.205 Uiso 1 1 calc R U . . .
C27 C 0.75691(18) 0.5434(5) 0.1894(2) 0.0649(10) Uani 1 1 d . . . . .
H27A H 0.711725 0.611996 0.167494 0.097 Uiso 1 1 calc R U . . .
H27B H 0.761586 0.510698 0.238671 0.097 Uiso 1 1 calc R U . . .
H27C H 0.753592 0.441120 0.160133 0.097 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 Cl1 2.4081(7) . ?
Ru1 O1 2.0879(18) . ?
Ru1 N1 2.093(2) . ?
Ru1 C18 2.213(3) . ?
Ru1 C19 2.164(3) . ?
Ru1 C20 2.188(3) . ?
Ru1 C21 2.208(3) . ?
Ru1 C22 2.163(3) . ?
Ru1 C23 2.165(3) . ?
S1 C14 1.703(3) . ?
S1 C17 1.692(3) . ?
O1 C1 1.237(3) . ?
O2 C13 1.207(3) . ?
N1 N2 1.320(3) . ?
N1 C13 1.407(3) . ?
N2 C2 1.302(3) . ?
C1 C2 1.472(4) . ?
C1 C11 1.464(4) . ?
C2 C3 1.467(4) . ?
C3 C4 1.364(4) . ?
C3 C12 1.412(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.360(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.416(4) . ?
C7 C8 1.404(4) . ?
C7 C12 1.399(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.411(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(4) . ?
C11 C12 1.398(4) . ?
C13 C14 1.478(4) . ?
C14 C15 1.381(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.406(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.318(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.419(4) . ?
C18 C23 1.414(4) . ?
C18 C24 1.503(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(4) . ?
C21 C22 1.411(4) . ?
C21 C27 1.490(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9800 . ?
C24 C25 1.483(6) . ?
C24 C26 1.499(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
O1 Ru1 Cl1 84.42(6) . . ?
O1 Ru1 N1 88.68(8) . . ?
O1 Ru1 C18 108.21(10) . . ?
O1 Ru1 C19 85.54(9) . . ?
O1 Ru1 C20 91.91(9) . . ?
O1 Ru1 C21 121.76(10) . . ?
O1 Ru1 C22 158.53(10) . . ?
O1 Ru1 C23 145.63(10) . . ?
N1 Ru1 Cl1 83.95(6) . . ?
N1 Ru1 C18 99.36(10) . . ?
N1 Ru1 C19 129.82(10) . . ?
N1 Ru1 C20 167.09(10) . . ?
N1 Ru1 C21 148.08(10) . . ?
N1 Ru1 C22 112.74(10) . . ?
N1 Ru1 C23 93.15(10) . . ?
C18 Ru1 Cl1 166.92(8) . . ?
C19 Ru1 Cl1 144.44(8) . . ?
C19 Ru1 C18 37.81(11) . . ?
C19 Ru1 C20 37.50(11) . . ?
C19 Ru1 C21 67.54(11) . . ?
C19 Ru1 C23 67.14(11) . . ?
C20 Ru1 Cl1 108.95(8) . . ?
C20 Ru1 C18 68.22(11) . . ?
C20 Ru1 C21 36.94(11) . . ?
C21 Ru1 Cl1 89.35(8) . . ?
C21 Ru1 C18 81.16(11) . . ?
C22 Ru1 Cl1 98.73(9) . . ?
C22 Ru1 C18 68.28(12) . . ?
C22 Ru1 C19 79.60(12) . . ?
C22 Ru1 C20 66.91(11) . . ?
C22 Ru1 C21 37.64(11) . . ?
C22 Ru1 C23 37.37(11) . . ?
C23 Ru1 Cl1 129.91(9) . . ?
C23 Ru1 C18 37.67(11) . . ?
C23 Ru1 C20 79.15(11) . . ?
C23 Ru1 C21 67.68(12) . . ?
C17 S1 C14 91.74(16) . . ?
C1 O1 Ru1 124.28(16) . . ?
N2 N1 Ru1 128.07(15) . . ?
N2 N1 C13 111.2(2) . . ?
C13 N1 Ru1 120.68(17) . . ?
C2 N2 N1 122.4(2) . . ?
O1 C1 C2 127.4(2) . . ?
O1 C1 C11 125.7(2) . . ?
C11 C1 C2 107.0(2) . . ?
N2 C2 C1 129.1(2) . . ?
N2 C2 C3 123.6(2) . . ?
C3 C2 C1 107.3(2) . . ?
C4 C3 C2 135.8(3) . . ?
C4 C3 C12 118.0(3) . . ?
C12 C3 C2 106.2(2) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 118.4 . . ?
C6 C5 C4 123.1(3) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 128.6(3) . . ?
C12 C7 C6 116.0(3) . . ?
C12 C7 C8 115.4(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(3) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 C1 133.2(3) . . ?
C10 C11 C12 119.8(3) . . ?
C12 C11 C1 106.9(2) . . ?
C7 C12 C3 124.2(3) . . ?
C11 C12 C3 112.5(2) . . ?
C11 C12 C7 123.3(3) . . ?
O2 C13 N1 119.7(2) . . ?
O2 C13 C14 118.8(2) . . ?
N1 C13 C14 121.4(2) . . ?
C13 C14 S1 129.6(2) . . ?
C15 C14 S1 110.5(2) . . ?
C15 C14 C13 119.9(3) . . ?
C14 C15 H15 124.1 . . ?
C14 C15 C16 111.9(3) . . ?
C16 C15 H15 124.1 . . ?
C15 C16 H16 123.5 . . ?
C17 C16 C15 113.1(3) . . ?
C17 C16 H16 123.5 . . ?
S1 C17 H17 123.6 . . ?
C16 C17 S1 112.9(3) . . ?
C16 C17 H17 123.6 . . ?
C19 C18 Ru1 69.19(15) . . ?
C19 C18 C24 121.7(3) . . ?
C23 C18 Ru1 69.30(16) . . ?
C23 C18 C19 115.3(3) . . ?
C23 C18 C24 123.0(3) . . ?
C24 C18 Ru1 131.2(2) . . ?
Ru1 C19 H19 128.3 . . ?
C18 C19 Ru1 73.00(15) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 Ru1 72.21(16) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.8 . . ?
Ru1 C20 H20 130.6 . . ?
C19 C20 Ru1 70.29(16) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 Ru1 72.31(16) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 Ru1 70.75(16) . . ?
C20 C21 C22 117.6(3) . . ?
C20 C21 C27 121.7(3) . . ?
C22 C21 Ru1 69.42(16) . . ?
C22 C21 C27 120.6(3) . . ?
C27 C21 Ru1 128.3(2) . . ?
Ru1 C22 H22 128.5 . . ?
C21 C22 Ru1 72.94(16) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 Ru1 71.39(16) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
Ru1 C23 H23 129.7 . . ?
C18 C23 Ru1 73.03(16) . . ?
C18 C23 H23 118.7 . . ?
C22 C23 Ru1 71.24(16) . . ?
C22 C23 C18 122.6(3) . . ?
C22 C23 H23 118.7 . . ?
C18 C24 H24 106.3 . . ?
C25 C24 C18 112.8(3) . . ?
C25 C24 H24 106.3 . . ?
C25 C24 C26 110.5(4) . . ?
C26 C24 C18 114.0(3) . . ?
C26 C24 H24 106.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 O1 C1 C2 -3.1(4) . . . . ?
Ru1 O1 C1 C11 175.9(2) . . . . ?
Ru1 N1 N2 C2 2.2(4) . . . . ?
Ru1 N1 C13 O2 -9.9(4) . . . . ?
Ru1 N1 C13 C14 169.7(2) . . . . ?
Ru1 C18 C19 C20 -55.1(2) . . . . ?
Ru1 C18 C23 C22 53.6(3) . . . . ?
Ru1 C18 C24 C25 -49.9(5) . . . . ?
Ru1 C18 C24 C26 77.2(5) . . . . ?
Ru1 C19 C20 C21 -53.7(2) . . . . ?
Ru1 C20 C21 C22 -52.9(2) . . . . ?
Ru1 C20 C21 C27 123.8(3) . . . . ?
Ru1 C21 C22 C23 -54.9(2) . . . . ?
Ru1 C22 C23 C18 -54.3(3) . . . . ?
S1 C14 C15 C16 -0.4(4) . . . . ?
O1 C1 C2 N2 3.9(5) . . . . ?
O1 C1 C2 C3 -178.4(3) . . . . ?
O1 C1 C11 C10 1.8(5) . . . . ?
O1 C1 C11 C12 179.2(3) . . . . ?
O2 C13 C14 S1 177.6(2) . . . . ?
O2 C13 C14 C15 -1.1(4) . . . . ?
N1 N2 C2 C1 -3.2(4) . . . . ?
N1 N2 C2 C3 179.4(2) . . . . ?
N1 C13 C14 S1 -1.9(4) . . . . ?
N1 C13 C14 C15 179.3(3) . . . . ?
N2 N1 C13 O2 167.9(3) . . . . ?
N2 N1 C13 C14 -12.5(3) . . . . ?
N2 C2 C3 C4 -4.4(6) . . . . ?
N2 C2 C3 C12 175.6(3) . . . . ?
C1 C2 C3 C4 177.7(4) . . . . ?
C1 C2 C3 C12 -2.3(3) . . . . ?
C1 C11 C12 C3 0.2(3) . . . . ?
C1 C11 C12 C7 -178.6(3) . . . . ?
C2 C1 C11 C10 -179.0(3) . . . . ?
C2 C1 C11 C12 -1.7(3) . . . . ?
C2 C3 C4 C5 179.7(3) . . . . ?
C2 C3 C12 C7 -179.9(3) . . . . ?
C2 C3 C12 C11 1.3(3) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C3 C12 C7 0.1(5) . . . . ?
C4 C3 C12 C11 -178.7(3) . . . . ?
C4 C5 C6 C7 1.5(6) . . . . ?
C5 C6 C7 C8 178.3(3) . . . . ?
C5 C6 C7 C12 -1.6(5) . . . . ?
C6 C7 C8 C9 -178.6(3) . . . . ?
C6 C7 C12 C3 0.8(4) . . . . ?
C6 C7 C12 C11 179.5(3) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C8 C7 C12 C3 -179.1(3) . . . . ?
C8 C7 C12 C11 -0.4(4) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C1 178.2(3) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C10 C11 C12 C3 178.0(3) . . . . ?
C10 C11 C12 C7 -0.8(5) . . . . ?
C11 C1 C2 N2 -175.3(3) . . . . ?
C11 C1 C2 C3 2.5(3) . . . . ?
C12 C3 C4 C5 -0.3(5) . . . . ?
C12 C7 C8 C9 1.3(5) . . . . ?
C13 N1 N2 C2 -175.4(2) . . . . ?
C13 C14 C15 C16 178.6(3) . . . . ?
C14 S1 C17 C16 -0.6(4) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 S1 0.5(5) . . . . ?
C17 S1 C14 C13 -178.3(3) . . . . ?
C17 S1 C14 C15 0.6(3) . . . . ?
C18 C19 C20 Ru1 55.5(2) . . . . ?
C18 C19 C20 C21 1.8(4) . . . . ?
C19 C18 C23 Ru1 -53.2(2) . . . . ?
C19 C18 C23 C22 0.3(4) . . . . ?
C19 C18 C24 C25 39.3(5) . . . . ?
C19 C18 C24 C26 166.4(4) . . . . ?
C19 C20 C21 Ru1 52.8(2) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C19 C20 C21 C27 176.6(3) . . . . ?
C20 C21 C22 Ru1 53.5(2) . . . . ?
C20 C21 C22 C23 -1.4(4) . . . . ?
C21 C22 C23 Ru1 55.6(2) . . . . ?
C21 C22 C23 C18 1.3(4) . . . . ?
C23 C18 C19 Ru1 53.3(2) . . . . ?
C23 C18 C19 C20 -1.9(4) . . . . ?
C23 C18 C24 C25 -140.4(4) . . . . ?
C23 C18 C24 C26 -13.3(5) . . . . ?
C24 C18 C19 Ru1 -126.5(3) . . . . ?
C24 C18 C19 C20 178.4(3) . . . . ?
C24 C18 C23 Ru1 126.5(3) . . . . ?
C24 C18 C23 C22 -179.9(3) . . . . ?
C27 C21 C22 Ru1 -123.2(3) . . . . ?
C27 C21 C22 C23 -178.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 187.5 47.1 '1 benzene'
2 0.500 0.500 1.000 187.5 47.1 '1 benzene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.871
