# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_cxy0506_0m
_database_code_depnum_ccdc_archive 'CCDC 2347388'
loop_
_audit_author_name
_audit_author_address
'Tianqi Liu'
;Institute of Wenzhou, Zhejiang University
China
;
_audit_update_record             
;
2024-04-11 deposited with the CCDC.	2024-05-22 downloaded from the CCDC.
;
_audit_creation_date             2018-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H16 N4 O5 Ru S'
_chemical_formula_sum            'C21 H16 N4 O5 Ru S'
_chemical_formula_weight         537.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   10.1221(6)
_cell_length_b                   16.1027(10)
_cell_length_c                   25.1176(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4094.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.511
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1083 before and 0.0747 after correction. The Ratio of minimum to maximum transmission is 0.8301. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            55641
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.511
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4039
_reflns_number_total             4706
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.430
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     351
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.115
_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)+(0.0194P)²+45.8544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C23A-O1
 1.5 with sigma of 0.02
 O4A-C23A
 1.1 with sigma of 0.02
 C23-O5
 1.35 with sigma of 0.02
 S1A-O5
 1.42 with sigma of 0.02
 O2A-O5
 2.38 with sigma of 0.04
 O3A-O5
 2.38 with sigma of 0.04
 C10-O3A
 2.54 with sigma of 0.04
 S1A-O2A \\sim S1A-O3A \\sim S1-O3 \\sim S1-O2
 with sigma of 0.02
3. Restrained planarity
 O1, O4A, C23A, C1
 with sigma of 0.1
 O5, C23, C10, O4
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O4A) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O3A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C23A) = Uanis(S1)
Uanis(S1A) = Uanis(C23)
5. Others
 Sof(S1A)=Sof(C23A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(1)
 Sof(S1)=Sof(O2)=Sof(O3)=Sof(C23)=Sof(O4)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.51950(4) 0.68136(3) 0.62834(2) 0.01546(12) Uani 1 1 d . U . . .
S1 S 0.6866(3) 0.71487(17) 0.72755(12) 0.0215(6) Uani 0.692(5) 1 d D U P A 1
O1 O 0.5541(4) 0.7223(3) 0.70982(14) 0.0222(8) Uani 1 1 d D U . . .
O2 O 0.7088(7) 0.6396(5) 0.7567(3) 0.0390(18) Uani 0.692(5) 1 d D U P A 1
O3 O 0.7329(8) 0.7894(5) 0.7538(3) 0.0347(18) Uani 0.692(5) 1 d D U P A 1
N1 N 0.7107(4) 0.6906(3) 0.62644(18) 0.0173(8) Uani 1 1 d . U . . .
C23 C 0.300(6) 0.6367(11) 0.5507(8) 0.0376(9) Uani 0.692(5) 1 d D U P A 1
O5 O 0.3156(4) 0.6565(3) 0.60412(17) 0.0336(10) Uani 1 1 d D U . . .
N4 N 0.5464(4) 0.6514(3) 0.55402(17) 0.0165(9) Uani 1 1 d . U . . .
N5 N 0.5320(5) 0.5607(3) 0.65703(18) 0.0211(9) Uani 1 1 d . U . . .
N6 N 0.4900(4) 0.8048(3) 0.61230(18) 0.0199(9) Uani 1 1 d . U . . .
C1 C 0.7823(5) 0.7065(3) 0.6695(2) 0.0196(10) Uani 1 1 d . U . . .
C2 C 0.7693(5) 0.6748(4) 0.5778(2) 0.0206(11) Uani 1 1 d . U . . .
C3 C 0.9062(6) 0.6789(4) 0.5738(3) 0.0296(13) Uani 1 1 d . U . . .
H3 H 0.948439 0.670443 0.540495 0.035 Uiso 1 1 calc R . . . .
C4 C 0.9806(6) 0.6956(4) 0.6191(3) 0.0341(14) Uani 1 1 d . U . . .
H4 H 1.074189 0.697704 0.616749 0.041 Uiso 1 1 calc R . . . .
C5 C 0.9195(6) 0.7090(4) 0.6670(3) 0.0292(13) Uani 1 1 d . U . . .
H5 H 0.970149 0.719882 0.698092 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6745(6) 0.6532(4) 0.5359(2) 0.0230(11) Uani 1 1 d . U . . .
C7 C 0.6960(8) 0.6326(5) 0.4822(3) 0.0417(16) Uani 1 1 d . U . . .
H7 H 0.782779 0.632354 0.467775 0.050 Uiso 1 1 calc R . . . .
C8 C 0.5877(8) 0.6124(6) 0.4503(3) 0.0474(18) Uani 1 1 d . U . . .
H8 H 0.602073 0.598888 0.413988 0.057 Uiso 1 1 calc R . . . .
C9 C 0.4620(8) 0.6114(5) 0.4697(3) 0.0422(16) Uani 1 1 d . U . . .
H9 H 0.389270 0.597057 0.447655 0.051 Uiso 1 1 calc R . . . .
C10 C 0.4445(6) 0.6319(4) 0.5221(2) 0.0292(12) Uani 1 1 d D U . . .
O4 O 0.2024(6) 0.6242(4) 0.5282(2) 0.0267(14) Uani 0.692(5) 1 d . U P A 1
C13 C 0.4396(7) 0.5397(4) 0.6933(3) 0.0345(14) Uani 1 1 d . U . . .
H13 H 0.368375 0.576793 0.699849 0.041 Uiso 1 1 calc R . . . .
C14 C 0.4455(8) 0.4655(5) 0.7215(3) 0.0406(16) Uani 1 1 d . U . . .
H14 H 0.378986 0.452234 0.746773 0.049 Uiso 1 1 calc R . . . .
C15 C 0.5481(8) 0.4116(4) 0.7125(3) 0.0369(15) Uani 1 1 d . U . . .
H15 H 0.554644 0.360972 0.731782 0.044 Uiso 1 1 calc R . . . .
C16 C 0.6421(7) 0.4326(4) 0.6746(2) 0.0300(13) Uani 1 1 d . U . . .
H16 H 0.713897 0.396374 0.667112 0.036 Uiso 1 1 calc R . . . .
C17 C 0.6293(6) 0.5071(4) 0.6479(2) 0.0216(11) Uani 1 1 d . U . . .
H17 H 0.693312 0.520822 0.621609 0.026 Uiso 1 1 calc R . . . .
C18 C 0.4020(6) 0.8447(4) 0.6440(2) 0.0276(13) Uani 1 1 d . U . . .
H18 H 0.354373 0.813374 0.669626 0.033 Uiso 1 1 calc R . . . .
C19 C 0.3787(7) 0.9289(5) 0.6404(3) 0.0379(15) Uani 1 1 d . U . . .
H19 H 0.316249 0.954694 0.663329 0.045 Uiso 1 1 calc R . . . .
C20 C 0.4475(7) 0.9760(4) 0.6030(3) 0.0393(15) Uani 1 1 d . U . . .
H20 H 0.433275 1.034137 0.599855 0.047 Uiso 1 1 calc R . . . .
C21 C 0.5379(7) 0.9352(4) 0.5702(3) 0.0309(13) Uani 1 1 d . U . . .
H21 H 0.585608 0.965032 0.543834 0.037 Uiso 1 1 calc R . . . .
C22 C 0.5568(5) 0.8520(4) 0.5764(2) 0.0201(11) Uani 1 1 d . U . . .
H22 H 0.620339 0.825432 0.554380 0.024 Uiso 1 1 calc R . . . .
S1A S 0.300(4) 0.6359(7) 0.5511(5) 0.0376(9) Uani 0.308(5) 1 d D U P A 2
C23A C 0.699(2) 0.7308(12) 0.7233(10) 0.0215(6) Uani 0.308(5) 1 d D U P A 2
O2A O 0.2370(15) 0.7022(10) 0.5255(5) 0.039(3) Uani 0.308(5) 1 d D U P A 2
O3A O 0.234(2) 0.5620(12) 0.5353(8) 0.066(4) Uani 0.308(5) 1 d D U P A 2
O4A O 0.7349(17) 0.7494(10) 0.7634(6) 0.025(3) Uani 0.308(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.178(4) . ?
Ru1 N1 1.942(4) . ?
Ru1 O5 2.189(4) . ?
Ru1 N4 1.947(4) . ?
Ru1 N5 2.076(5) . ?
Ru1 N6 2.049(5) . ?
S1 O1 1.418(5) . ?
S1 O2 1.433(7) . ?
S1 O3 1.447(7) . ?
S1 C1 1.755(6) . ?
O1 C23A 1.509(19) . ?
N1 C1 1.328(7) . ?
N1 C2 1.381(7) . ?
C23 O5 1.387(18) . ?
C23 C10 1.63(6) . ?
C23 O4 1.16(5) . ?
O5 S1A 1.382(12) . ?
N4 C6 1.374(7) . ?
N4 C10 1.344(7) . ?
N5 C13 1.349(8) . ?
N5 C17 1.330(7) . ?
N6 C18 1.356(7) . ?
N6 C22 1.359(7) . ?
C1 C5 1.390(7) . ?
C1 C23A 1.64(3) . ?
C2 C3 1.391(8) . ?
C2 C6 1.466(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.362(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(9) . ?
C10 S1A 1.64(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.380(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.362(9) . ?
C22 H22 0.9500 . ?
S1A O2A 1.399(16) . ?
S1A O3A 1.419(17) . ?
C23A O4A 1.111(19) . ?

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 O5 117.92(15) . . ?
N1 Ru1 O1 80.78(17) . . ?
N1 Ru1 O5 161.27(18) . . ?
N1 Ru1 N4 81.70(19) . . ?
N1 Ru1 N5 91.10(19) . . ?
N1 Ru1 N6 93.81(19) . . ?
N4 Ru1 O1 162.38(17) . . ?
N4 Ru1 O5 79.64(17) . . ?
N4 Ru1 N5 95.28(18) . . ?
N4 Ru1 N6 94.15(18) . . ?
N5 Ru1 O1 86.97(17) . . ?
N5 Ru1 O5 89.00(19) . . ?
N6 Ru1 O1 85.12(17) . . ?
N6 Ru1 O5 89.18(18) . . ?
N6 Ru1 N5 169.91(18) . . ?
O1 S1 O2 112.3(4) . . ?
O1 S1 O3 112.3(4) . . ?
O1 S1 C1 105.5(3) . . ?
O2 S1 O3 114.7(5) . . ?
O2 S1 C1 105.8(4) . . ?
O3 S1 C1 105.2(4) . . ?
S1 O1 Ru1 114.9(3) . . ?
C23A O1 Ru1 113.2(11) . . ?
C1 N1 Ru1 122.6(4) . . ?
C1 N1 C2 121.4(4) . . ?
C2 N1 Ru1 115.8(4) . . ?
O5 C23 C10 110(3) . . ?
O4 C23 O5 128(5) . . ?
O4 C23 C10 122.8(19) . . ?
C23 O5 Ru1 115(3) . . ?
S1A O5 Ru1 114.9(15) . . ?
C6 N4 Ru1 116.4(4) . . ?
C10 N4 Ru1 121.5(4) . . ?
C10 N4 C6 122.1(5) . . ?
C13 N5 Ru1 115.3(4) . . ?
C17 N5 Ru1 126.3(4) . . ?
C17 N5 C13 117.9(5) . . ?
C18 N6 Ru1 116.1(4) . . ?
C18 N6 C22 116.8(5) . . ?
C22 N6 Ru1 126.9(4) . . ?
N1 C1 S1 112.9(4) . . ?
N1 C1 C5 120.9(6) . . ?
N1 C1 C23A 115.8(7) . . ?
C5 C1 S1 125.9(5) . . ?
C5 C1 C23A 123.0(8) . . ?
N1 C2 C3 118.9(5) . . ?
N1 C2 C6 113.4(5) . . ?
C3 C2 C6 127.7(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.8 . . ?
C1 C5 H5 120.5 . . ?
C4 C5 C1 119.0(6) . . ?
C4 C5 H5 120.5 . . ?
N4 C6 C2 112.6(5) . . ?
N4 C6 C7 117.3(6) . . ?
C7 C6 C2 130.1(6) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.9(6) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(6) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.5(7) . . ?
C10 C9 H9 121.3 . . ?
N4 C10 C23 114.4(10) . . ?
N4 C10 C9 122.1(6) . . ?
N4 C10 S1A 114.3(7) . . ?
C9 C10 C23 123.5(11) . . ?
C9 C10 S1A 123.6(8) . . ?
N5 C13 H13 119.0 . . ?
N5 C13 C14 122.0(6) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.5(6) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(6) . . ?
C17 C16 H16 120.6 . . ?
N5 C17 C16 123.3(6) . . ?
N5 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
N6 C18 H18 118.6 . . ?
N6 C18 C19 122.7(6) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(6) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.0(6) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 H21 120.4 . . ?
N6 C22 C21 123.8(6) . . ?
N6 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
O5 S1A C10 109.5(19) . . ?
O5 S1A O2A 108.2(12) . . ?
O5 S1A O3A 121.7(17) . . ?
O2A S1A C10 103.4(15) . . ?
O2A S1A O3A 107(2) . . ?
O3A S1A C10 105.2(15) . . ?
O1 C23A C1 107.1(13) . . ?
O4A C23A O1 123(2) . . ?
O4A C23A C1 129.7(19) . . ?

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 C23A C1 0.8(12) . . . . ?
Ru1 O1 C23A O4A -178.3(15) . . . . ?
Ru1 N1 C1 S1 1.9(6) . . . . ?
Ru1 N1 C1 C5 177.1(5) . . . . ?
Ru1 N1 C1 C23A -8.1(9) . . . . ?
Ru1 N1 C2 C3 -179.0(5) . . . . ?
Ru1 N1 C2 C6 -0.3(6) . . . . ?
Ru1 O5 S1A C10 2.8(9) . . . . ?
Ru1 O5 S1A O2A -109(2) . . . . ?
Ru1 O5 S1A O3A 126(2) . . . . ?
Ru1 N4 C6 C2 2.4(6) . . . . ?
Ru1 N4 C6 C7 -179.4(5) . . . . ?
Ru1 N4 C10 C23 0.7(9) . . . . ?
Ru1 N4 C10 C9 179.4(5) . . . . ?
Ru1 N4 C10 S1A 0.1(8) . . . . ?
Ru1 N5 C13 C14 -171.1(6) . . . . ?
Ru1 N5 C17 C16 169.6(4) . . . . ?
Ru1 N6 C18 C19 175.3(5) . . . . ?
Ru1 N6 C22 C21 -175.6(4) . . . . ?
S1 C1 C5 C4 175.3(5) . . . . ?
O1 S1 C1 N1 -14.0(5) . . . . ?
O1 S1 C1 C5 170.9(5) . . . . ?
O2 S1 O1 Ru1 -96.1(4) . . . . ?
O2 S1 C1 N1 105.2(5) . . . . ?
O2 S1 C1 C5 -69.8(7) . . . . ?
O3 S1 O1 Ru1 132.9(4) . . . . ?
O3 S1 C1 N1 -133.0(5) . . . . ?
O3 S1 C1 C5 52.0(7) . . . . ?
N1 C1 C5 C4 0.7(9) . . . . ?
N1 C1 C23A O1 4.1(13) . . . . ?
N1 C1 C23A O4A -176.9(17) . . . . ?
N1 C2 C3 C4 2.4(9) . . . . ?
N1 C2 C6 N4 -1.3(7) . . . . ?
N1 C2 C6 C7 -179.3(7) . . . . ?
O5 C23 C10 N4 -3.1(14) . . . . ?
O5 C23 C10 C9 178.2(9) . . . . ?
N4 C6 C7 C8 0.6(10) . . . . ?
N4 C10 S1A O5 -2.0(10) . . . . ?
N4 C10 S1A O2A 113.2(11) . . . . ?
N4 C10 S1A O3A -134.3(12) . . . . ?
N5 C13 C14 C15 0.1(11) . . . . ?
N6 C18 C19 C20 0.0(10) . . . . ?
C1 S1 O1 Ru1 18.7(4) . . . . ?
C1 N1 C2 C3 -2.5(9) . . . . ?
C1 N1 C2 C6 176.2(5) . . . . ?
C2 N1 C1 S1 -174.4(4) . . . . ?
C2 N1 C1 C5 0.9(9) . . . . ?
C2 N1 C1 C23A 175.6(8) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C2 C6 C7 C8 178.5(7) . . . . ?
C3 C2 C6 N4 177.2(6) . . . . ?
C3 C2 C6 C7 -0.8(11) . . . . ?
C3 C4 C5 C1 -0.6(10) . . . . ?
C5 C1 C23A O1 178.7(8) . . . . ?
C5 C1 C23A O4A -2(2) . . . . ?
C6 N4 C10 C23 -177.7(8) . . . . ?
C6 N4 C10 C9 1.0(10) . . . . ?
C6 N4 C10 S1A -178.3(6) . . . . ?
C6 C2 C3 C4 -176.0(6) . . . . ?
C6 C7 C8 C9 -0.5(13) . . . . ?
C7 C8 C9 C10 0.6(13) . . . . ?
C8 C9 C10 C23 177.8(10) . . . . ?
C8 C9 C10 N4 -0.8(12) . . . . ?
C8 C9 C10 S1A 178.5(8) . . . . ?
C9 C10 S1A O5 178.7(7) . . . . ?
C9 C10 S1A O2A -66.2(13) . . . . ?
C9 C10 S1A O3A 46.4(14) . . . . ?
C10 C23 O5 Ru1 3.9(13) . . . . ?
C10 N4 C6 C2 -179.1(5) . . . . ?
C10 N4 C6 C7 -0.9(9) . . . . ?
O4 C23 O5 Ru1 -176.9(14) . . . . ?
O4 C23 C10 N4 177.7(13) . . . . ?
O4 C23 C10 C9 -1(2) . . . . ?
C13 N5 C17 C16 -1.8(9) . . . . ?
C13 C14 C15 C16 -1.1(11) . . . . ?
C14 C15 C16 C17 0.6(10) . . . . ?
C15 C16 C17 N5 0.8(9) . . . . ?
C17 N5 C13 C14 1.3(10) . . . . ?
C18 N6 C22 C21 -1.4(8) . . . . ?
C18 C19 C20 C21 0.2(11) . . . . ?
C19 C20 C21 C22 -0.9(10) . . . . ?
C20 C21 C22 N6 1.6(9) . . . . ?
C22 N6 C18 C19 0.5(9) . . . . ?
C23A C1 C5 C4 -173.7(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
