# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_complex1_100K
_database_code_depnum_ccdc_archive 'CCDC 2483730'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_date             2025-07-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C4 H12 Cl4 O2 Ru S2), 2(C2 H7 O S), 2(C2 H6 O S)'
_chemical_formula_sum            'C16 H50 Cl8 O8 Ru2 S8'
_chemical_formula_weight         1112.850
_chemical_oxdiff_formula         RuS4Cl4C12H12O4
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 0.01788 0.00908 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.36457 0.70364 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru 0.07671 3.30287 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.1740(3)
_cell_length_b                   13.8779(4)
_cell_length_c                   16.4160(3)
_cell_angle_alpha                90.864(2)
_cell_angle_beta                 90.504(2)
_cell_angle_gamma                100.618(2)
_cell_volume                     2053.85(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3220
_cell_measurement_theta_min      2.7040
_exptl_absorpt_coefficient_mu    14.865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       prism
_exptl_crystal_F_000             1137.871
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9685
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13868
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9685
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.80
_diffrn_reflns_theta_min         2.69
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9685
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00  40.00   0.50    0.13    --  -37.18   0.00 -30.00  324
  2  ω    -66.00 -40.00   0.50    0.13    --  -37.18  77.00 150.00   52
  3  ω      2.00  28.00   0.50    0.13    --  -37.18  77.00 150.00   52
  4  ω   -118.00  50.00   0.50    0.13    --  -37.18  19.00 150.00  336
  5  ω     66.00 125.00   0.50    0.13    --   37.18-178.00 -60.00  118
  6  ω     72.00 106.00   0.50    0.13    --   37.18 178.00   0.00   68
  7  ω     56.00 106.00   0.50    0.13    --   37.18  57.00 -30.00  100
  8  ω     69.00 124.00   0.50    0.13    --   37.18 178.00  30.00  110
  9  ω     80.00 124.00   0.50    0.13    --   37.18-178.00 150.00   88
 10  ω     67.00 125.00   0.50    0.13    --   37.18-178.00 -90.00  116
 11  ω     84.00 116.00   0.50    0.13    --   37.18 178.00 120.00   64
 12  ω     82.00 107.00   0.50    0.53    --  110.88-111.00-120.00   50
 13  ω     35.00 136.00   0.50    0.53    --  110.88 -61.00 120.00  202
 14  ω     80.00 106.00   0.50    0.53    --  110.88-111.00-150.00   52
 15  ω     31.00 108.00   0.50    0.53    --  110.88-111.00  90.00  154
 16  ω     24.00 161.00   0.50    0.53    --  110.88 -15.00-120.00  274
 17  ω     44.00 131.00   0.50    0.53    --  110.88 -61.00 -90.00  174
 18  ω     75.00 103.00   0.50    0.53    --  110.88 -94.00 -90.00   56
 19  ω     82.00 108.00   0.50    0.53    --  110.88-111.00   0.00   52
 20  ω    104.00 146.00   0.50    0.53    --  110.88 111.00-150.00   84
 21  ω     38.00 145.00   0.50    0.53    --  110.88 -45.00 120.00  214
 22  ω     26.00  62.00   0.50    0.53    --  110.88 -94.00 150.00   72
 23  ω    103.00 141.00   0.50    0.53    --  110.88  61.00  90.00   76
 24  ω     86.00 178.00   0.50    0.53    --  110.88  77.00-120.00  184
 25  ω     32.00 135.00   0.50    0.53    --  110.88 -77.00 -90.00  206
 26  ω     27.00 104.00   0.50    0.53    --  110.88 -94.00  90.00  154
 27  ω     27.00  70.00   0.50    0.53    --  110.88 -94.00 -90.00   86
 28  ω    151.00 177.00   0.50    0.53    --  110.88 111.00 -90.00   52
 29  ω     29.00 178.00   0.50    0.53    --  110.88   0.00  30.00  298
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0546245000
_diffrn_orient_matrix_UB_12      -0.0630270000
_diffrn_orient_matrix_UB_13      -0.0761413000
_diffrn_orient_matrix_UB_21      -0.0551200000
_diffrn_orient_matrix_UB_22      -0.0882652000
_diffrn_orient_matrix_UB_23      0.0544857000
_diffrn_orient_matrix_UB_31      -0.1520866000
_diffrn_orient_matrix_UB_32      0.0312846000
_diffrn_orient_matrix_UB_33      0.0061306000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_gt                12261
_reflns_number_total             13868
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.8037
_refine_diff_density_min         -1.2032
_refine_diff_density_rms         0.1626
_refine_ls_d_res_high            0.8028
_refine_ls_d_res_low             16.4130
_refine_ls_goodness_of_fit_ref   0.9930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     398
_refine_ls_number_reflns         13868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      0.9930
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0952P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1240
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5051(6)
 0.4949(6)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C7(H7a,H7b,H7c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C10(H10a,
 H10b,H10c), C4(H4a,H4b,H4c), C13(H13a,H13b,H13c), C1(H1a,H1b,H1c), C15(H15a,
 H15b,H15c), C16(H16a,H16b,H16c), C12(H12a,H12b,H12c), C14(H14a,H14b,H14c),
 C11(H11a,H11b,H11c), C9(H9a,H9b,H9c), C3(H3a,H3b,H3c), C2(H2a,H2b,H2c)
3.b Idealised tetrahedral OH refined as rotating group:
 O5(H5), O8(H8)
;
_atom_sites_solution_primary     iterative
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 1.25527(2) 0.249130(15) 0.916024(11) 0.01081(7) Uani 1.000000 .
Ru2 Ru 0.74538(2) 0.249336(14) 0.505142(11) 0.01026(7) Uani 1.000000 .
Cl3 Cl 1.26522(8) 0.25343(5) 1.05872(4) 0.01699(14) Uani 1.000000 .
Cl4 Cl 1.24522(9) 0.24622(7) 0.77263(4) 0.02431(16) Uani 1.000000 .
Cl5 Cl 0.73433(8) 0.27606(5) 0.36313(4) 0.01911(15) Uani 1.000000 .
Cl6 Cl 0.75430(8) 0.22100(6) 0.64535(4) 0.02369(16) Uani 1.000000 .
S3 S 0.48765(8) 0.23850(5) 0.50662(4) 0.01179(13) Uani 1.000000 .
S4 S 1.00326(7) 0.26157(5) 0.50377(4) 0.01190(13) Uani 1.000000 .
Cl15 Cl 1.22434(8) 0.07682(5) 0.91457(4) 0.01894(14) Uani 1.000000 .
Cl16 Cl 1.28476(8) 0.42118(5) 0.91488(4) 0.01899(14) Uani 1.000000 .
Cl17 Cl 0.70878(8) 0.07942(5) 0.47755(4) 0.01940(14) Uani 1.000000 .
S5 S 0.52866(8) 0.10109(5) 0.18936(4) 0.01817(15) Uani 1.000000 .
Cl22 Cl 0.78341(9) 0.41879(5) 0.52742(5) 0.02287(15) Uani 1.000000 .
S7 S -0.04164(8) 0.39828(5) 0.18431(4) 0.01900(15) Uani 1.000000 .
O3 O 0.4304(3) 0.33127(16) 0.50249(13) 0.0191(4) Uani 1.000000 .
O4 O 1.0607(3) 0.16870(16) 0.49848(13) 0.0190(4) Uani 1.000000 .
O1 O 0.9373(3) 0.32307(18) 0.92864(15) 0.0242(5) Uani 1.000000 .
O2 O 1.5753(3) 0.17564(18) 0.92404(15) 0.0261(5) Uani 1.000000 .
O7 O 0.0640(3) 0.33898(17) 0.22531(12) 0.0207(4) Uani 1.000000 .
O5 O 0.4172(3) 0.15913(16) 0.22674(12) 0.0196(4) Uani 1.000000 .
O8 O 0.2989(3) 0.44579(18) 0.26100(14) 0.0249(5) Uani 1.000000 .
O6 O 0.1713(3) 0.05941(18) 0.23882(14) 0.0270(5) Uani 1.000000 .
C8 C 1.0912(4) 0.3313(3) 0.58885(17) 0.0197(6) Uani 1.000000 .
C7 C 1.0845(4) 0.3380(2) 0.42420(17) 0.0174(6) Uani 1.000000 .
C5 C 0.3982(3) 0.1596(2) 0.42744(16) 0.0165(6) Uani 1.000000 .
C6 C 0.4061(4) 0.1720(2) 0.59180(17) 0.0192(6) Uani 1.000000 .
C10 C 0.4429(4) 0.0463(2) 0.09833(17) 0.0233(6) Uani 1.000000 .
C4 C 1.6000(4) 0.3513(3) 0.9902(2) 0.0301(8) Uani 1.000000 .
C13 C 0.0597(4) 0.4586(2) 0.10205(18) 0.0244(7) Uani 1.000000 .
C1 C 0.9072(4) 0.1634(3) 0.8373(2) 0.0257(7) Uani 1.000000 .
C15 C 0.5414(4) 0.3882(2) 0.21766(17) 0.0207(6) Uani 1.000000 .
C16 C 0.5239(4) 0.4912(2) 0.35998(18) 0.0241(6) Uani 1.000000 .
C12 C -0.0933(4) 0.0997(3) 0.2574(2) 0.0292(7) Uani 1.000000 .
C14 C -0.0451(4) 0.5009(3) 0.25097(19) 0.0266(7) Uani 1.000000 .
C11 C 0.0212(4) -0.0118(3) 0.3663(2) 0.0272(7) Uani 1.000000 .
C9 C 0.5189(4) -0.0054(3) 0.25049(19) 0.0253(7) Uani 1.000000 .
S1 S 0.99732(8) 0.23195(5) 0.92176(4) 0.01320(14) Uani 1.000000 .
S8 S 0.42021(8) 0.39496(5) 0.30008(4) 0.01685(14) Uani 1.000000 .
S2 S 1.51409(8) 0.26632(5) 0.91459(4) 0.01333(14) Uani 1.000000 .
S6 S 0.07597(8) 0.09406(5) 0.30768(4) 0.01713(14) Uani 1.000000 .
C3 C 1.5951(4) 0.3257(3) 0.82607(19) 0.0251(7) Uani 1.000000 .
C2 C 0.9222(4) 0.1554(3) 1.0031(2) 0.0273(7) Uani 1.000000 .
H8a H 1.060(2) 0.3952(9) 0.5911(10) 0.0295(9) Uiso 1.000000 GR
H8b H 1.063(3) 0.2960(10) 0.6392(2) 0.0295(9) Uiso 1.000000 GR
H8c H 1.1991(4) 0.3409(18) 0.5829(9) 0.0295(9) Uiso 1.000000 GR
H7a H 1.051(2) 0.3077(10) 0.37141(17) 0.0261(9) Uiso 1.000000 GR
H7b H 1.055(2) 0.4022(7) 0.4291(10) 0.0261(9) Uiso 1.000000 GR
H7c H 1.1928(4) 0.3464(16) 0.4282(10) 0.0261(9) Uiso 1.000000 GR
H5a H 0.429(2) 0.1874(10) 0.37444(16) 0.0247(8) Uiso 1.000000 GR
H5b H 0.426(2) 0.0949(6) 0.4320(10) 0.0247(8) Uiso 1.000000 GR
H5c H 0.2905(4) 0.1531(16) 0.4323(10) 0.0247(8) Uiso 1.000000 GR
H6a H 0.442(2) 0.1097(10) 0.5951(10) 0.0288(9) Uiso 1.000000 GR
H6b H 0.434(3) 0.2107(9) 0.6418(2) 0.0288(9) Uiso 1.000000 GR
H6c H 0.2979(4) 0.1590(18) 0.5854(9) 0.0288(9) Uiso 1.000000 GR
H10a H 0.3400(11) 0.0158(19) 0.1094(4) 0.0350(10) Uiso 1.000000 GR
H10b H 0.444(3) 0.0966(4) 0.0569(6) 0.0350(10) Uiso 1.000000 GR
H10c H 0.497(2) -0.0039(16) 0.0784(10) 0.0350(10) Uiso 1.000000 GR
H4a H 1.574(3) 0.4155(7) 0.9807(13) 0.0451(12) Uiso 1.000000 GR
H4b H 1.566(3) 0.3284(13) 1.0442(3) 0.0451(12) Uiso 1.000000 GR
H4c H 1.7079(5) 0.357(2) 0.9875(14) 0.0451(12) Uiso 1.000000 GR
H13a H 0.1566(14) 0.4932(19) 0.1220(4) 0.0365(10) Uiso 1.000000 GR
H13b H 0.074(3) 0.4101(3) 0.0602(9) 0.0365(10) Uiso 1.000000 GR
H13c H 0.0045(17) 0.5059(16) 0.0786(12) 0.0365(10) Uiso 1.000000 GR
H1a H 0.933(3) 0.1996(11) 0.7871(3) 0.0386(10) Uiso 1.000000 GR
H1b H 0.939(3) 0.0999(10) 0.8337(12) 0.0386(10) Uiso 1.000000 GR
H1c H 0.7996(4) 0.153(2) 0.8447(10) 0.0386(10) Uiso 1.000000 GR
H15a H 0.4899(11) 0.3436(16) 0.1754(8) 0.0311(9) Uiso 1.000000 GR
H15b H 0.572(3) 0.4536(4) 0.1950(11) 0.0311(9) Uiso 1.000000 GR
H15c H 0.6288(15) 0.364(2) 0.2370(4) 0.0311(9) Uiso 1.000000 GR
H16a H 0.563(3) 0.5464(9) 0.3250(3) 0.0362(10) Uiso 1.000000 GR
H16b H 0.4598(9) 0.5124(15) 0.4014(12) 0.0362(10) Uiso 1.000000 GR
H16c H 0.6066(19) 0.4680(7) 0.3867(14) 0.0362(10) Uiso 1.000000 GR
H12a H -0.0802(10) 0.1574(13) 0.2226(15) 0.0437(11) Uiso 1.000000 GR
H12b H -0.1240(19) 0.0403(11) 0.2238(16) 0.0437(11) Uiso 1.000000 GR
H12c H -0.1697(10) 0.104(2) 0.2978(2) 0.0437(11) Uiso 1.000000 GR
H14a H -0.097(3) 0.4783(4) 0.3011(8) 0.0400(10) Uiso 1.000000 GR
H14b H 0.0567(4) 0.5331(14) 0.2644(15) 0.0400(10) Uiso 1.000000 GR
H14c H -0.097(3) 0.5475(11) 0.2240(7) 0.0400(10) Uiso 1.000000 GR
H11a H -0.030(3) -0.0653(7) 0.3312(4) 0.0408(10) Uiso 1.000000 GR
H11b H 0.1090(5) -0.0310(13) 0.3909(15) 0.0408(10) Uiso 1.000000 GR
H11c H -0.046(3) 0.0022(7) 0.4094(12) 0.0408(10) Uiso 1.000000 GR
H9a H 0.558(3) 0.0141(3) 0.3052(6) 0.0380(10) Uiso 1.000000 GR
H9b H 0.4155(6) -0.0390(12) 0.2541(15) 0.0380(10) Uiso 1.000000 GR
H9c H 0.578(3) -0.0498(10) 0.2256(10) 0.0380(10) Uiso 1.000000 GR
H3a H 1.563(3) 0.2844(11) 0.7779(3) 0.0376(10) Uiso 1.000000 GR
H3b H 1.563(3) 0.3889(11) 0.8204(11) 0.0376(10) Uiso 1.000000 GR
H3c H 1.7034(4) 0.337(2) 0.8313(9) 0.0376(10) Uiso 1.000000 GR
H2a H 0.953(3) 0.0916(9) 0.9976(12) 0.0409(11) Uiso 1.000000 GR
H2b H 0.959(3) 0.1863(12) 1.0552(2) 0.0409(11) Uiso 1.000000 GR
H2c H 0.8137(4) 0.146(2) 1.0011(12) 0.0409(11) Uiso 1.000000 GR
H5 H 0.3367(15) 0.1209(6) 0.235(2) 0.0293(7) Uiso 1.000000 GR
H8 H 0.2229(18) 0.4035(5) 0.250(3) 0.0373(7) 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 Cl3 2.3429(6) . ?
Ru1 Cl4 2.3544(6) . ?
Ru1 Cl15 2.3553(7) . ?
Ru1 Cl16 2.3533(7) . ?
Ru1 S1 2.3372(7) . ?
Ru1 S2 2.3427(7) . ?
Ru2 Cl5 2.3703(6) . ?
Ru2 Cl6 2.3441(6) . ?
Ru2 S3 2.3417(7) . ?
Ru2 S4 2.3408(7) . ?
Ru2 Cl17 2.3562(7) . ?
Ru2 Cl22 2.3356(7) . ?
S3 O3 1.479(2) . ?
S3 C5 1.780(3) . ?
S3 C6 1.780(3) . ?
S4 O4 1.481(2) . ?
S4 C8 1.786(3) . ?
S4 C7 1.776(3) . ?
S5 O5 1.540(2) . ?
S5 C10 1.776(3) . ?
S5 C9 1.788(3) . ?
S7 O7 1.539(2) . ?
S7 C13 1.777(3) . ?
S7 C14 1.788(3) . ?
O1 S1 1.473(2) . ?
O2 S2 1.479(2) . ?
O5 H5 0.8400 . ?
O8 S8 1.562(2) . ?
O8 H8 0.8400 . ?
O6 S6 1.559(2) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C4 S2 1.775(3) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C1 S1 1.777(3) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C15 S8 1.771(3) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 S8 1.769(3) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C12 S6 1.767(3) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C11 S6 1.765(3) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
S1 C2 1.782(3) . ?
S2 C3 1.781(3) . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?

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
Cl4 Ru1 Cl3 179.52(3) . . ?
Cl15 Ru1 Cl3 90.94(3) . . ?
Cl15 Ru1 Cl4 89.53(3) . . ?
Cl16 Ru1 Cl3 90.10(3) . . ?
Cl16 Ru1 Cl4 89.42(3) . . ?
Cl16 Ru1 Cl15 178.92(2) . . ?
S1 Ru1 Cl3 89.19(2) . . ?
S1 Ru1 Cl4 90.76(3) . . ?
S1 Ru1 Cl15 88.05(2) . . ?
S1 Ru1 Cl16 91.69(2) . . ?
S2 Ru1 Cl3 89.08(2) . . ?
S2 Ru1 Cl4 90.97(3) . . ?
S2 Ru1 Cl15 91.92(2) . . ?
S2 Ru1 Cl16 88.36(2) . . ?
S2 Ru1 S1 178.27(2) . . ?
Cl6 Ru2 Cl5 179.28(3) . . ?
S3 Ru2 Cl5 87.60(2) . . ?
S3 Ru2 Cl6 92.03(2) . . ?
S4 Ru2 Cl5 92.36(2) . . ?
S4 Ru2 Cl6 88.01(2) . . ?
S4 Ru2 S3 179.53(2) . . ?
Cl17 Ru2 Cl5 88.90(3) . . ?
Cl17 Ru2 Cl6 90.47(3) . . ?
Cl17 Ru2 S3 89.05(2) . . ?
Cl17 Ru2 S4 91.41(2) . . ?
Cl22 Ru2 Cl5 89.04(3) . . ?
Cl22 Ru2 Cl6 91.58(3) . . ?
Cl22 Ru2 S3 91.34(3) . . ?
Cl22 Ru2 S4 88.19(3) . . ?
Cl22 Ru2 Cl17 177.89(3) . . ?
O3 S3 Ru2 117.32(9) . . ?
C5 S3 Ru2 111.74(11) . . ?
C5 S3 O3 107.32(14) . . ?
C6 S3 Ru2 111.84(11) . . ?
C6 S3 O3 108.23(15) . . ?
C6 S3 C5 98.68(14) . . ?
O4 S4 Ru2 117.07(9) . . ?
C8 S4 Ru2 111.96(11) . . ?
C8 S4 O4 108.11(15) . . ?
C7 S4 Ru2 111.41(11) . . ?
C7 S4 O4 107.80(14) . . ?
C7 S4 C8 98.89(15) . . ?
C10 S5 O5 105.61(14) . . ?
C9 S5 O5 105.55(14) . . ?
C9 S5 C10 99.92(16) . . ?
C13 S7 O7 105.37(15) . . ?
C14 S7 O7 105.50(15) . . ?
C14 S7 C13 99.92(16) . . ?
H5 O5 S5 109.5 . . ?
H8 O8 S8 109.5 . . ?
H8a C8 S4 109.5 . . ?
H8b C8 S4 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 S4 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H7a C7 S4 109.5 . . ?
H7b C7 S4 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 S4 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H5a C5 S3 109.5 . . ?
H5b C5 S3 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 S3 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 S3 109.5 . . ?
H6b C6 S3 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 S3 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H10a C10 S5 109.5 . . ?
H10b C10 S5 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 S5 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H4a C4 S2 109.5 . . ?
H4b C4 S2 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 S2 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H13a C13 S7 109.5 . . ?
H13b C13 S7 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 S7 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H1a C1 S1 109.5 . . ?
H1b C1 S1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 S1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H15a C15 S8 109.5 . . ?
H15b C15 S8 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 S8 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 S8 109.5 . . ?
H16b C16 S8 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 S8 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H12a C12 S6 109.5 . . ?
H12b C12 S6 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 S6 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H14a C14 S7 109.5 . . ?
H14b C14 S7 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 S7 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H11a C11 S6 109.5 . . ?
H11b C11 S6 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 S6 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H9a C9 S5 109.5 . . ?
H9b C9 S5 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 S5 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
O1 S1 Ru1 116.60(10) . . ?
C1 S1 Ru1 112.20(12) . . ?
C1 S1 O1 107.48(16) . . ?
C2 S1 Ru1 111.86(13) . . ?
C2 S1 O1 107.24(17) . . ?
C2 S1 C1 100.06(18) . . ?
C15 S8 O8 102.39(14) . . ?
C16 S8 O8 102.12(15) . . ?
C16 S8 C15 101.52(16) . . ?
O2 S2 Ru1 116.59(10) . . ?
C4 S2 Ru1 111.78(13) . . ?
C4 S2 O2 107.17(18) . . ?
C3 S2 Ru1 113.12(12) . . ?
C3 S2 O2 107.26(16) . . ?
C3 S2 C4 99.38(18) . . ?
C12 S6 O6 103.14(16) . . ?
C11 S6 O6 103.87(16) . . ?
C11 S6 C12 100.18(18) . . ?
H3a C3 S2 109.5 . . ?
H3b C3 S2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 S2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H2a C2 S1 109.5 . . ?
H2b C2 S1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 S1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?


_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 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.781
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5051(6) 10622 7761 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4949(6) 10492 7761 nmt -1.0007 -0.0000 -0.0107 -0.0005 -1.0005 -0.0255
0.0019 0.0008 1.0006

_twin_special_details            
;
Component 2 rotated by -179.9807° 
around [-0.01 -0.01 1.00] (reciprocal) or [0.00 0.00 1.00] (direct)
;
####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 2483732'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-09-19
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H24 Cl2 O4 Ru S4'
_chemical_formula_sum            'C8 H24 Cl2 O4 Ru S4'
_chemical_formula_weight         484.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C8H24Cl2O4RuS4
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'
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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.80843(17)
_cell_length_b                   28.1464(4)
_cell_length_c                   11.62787(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3537.41(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25194
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.7140
_cell_measurement_theta_min      2.6710
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37166
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.775
_diffrn_reflns_theta_min         2.673
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00   6.00   0.50    2.00    --    3.50  90.00  52.00   74
  2  ω    -23.00  76.00   0.50    2.00    --   -3.34  35.00 -82.00  198
  3  ω    -23.00  36.00   0.50    2.00    --   -3.34 -99.00 120.00  118
  4  ω     -5.00  20.00   0.50    2.00    --    3.50 -57.00 -30.00   50
  5  ω    -72.00   2.00   0.50    2.00    --    3.50 -57.00 -30.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0596194000
_diffrn_orient_matrix_UB_12      0.0105283000
_diffrn_orient_matrix_UB_13      -0.0010675000
_diffrn_orient_matrix_UB_21      -0.0056324000
_diffrn_orient_matrix_UB_22      0.0036733000
_diffrn_orient_matrix_UB_23      -0.0601069000
_diffrn_orient_matrix_UB_31      -0.0268448000
_diffrn_orient_matrix_UB_32      0.0226062000
_diffrn_orient_matrix_UB_33      0.0102447000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4276
_reflns_number_total             4651
_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       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+3.5376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C13(H13A,H13B,H13C), C4(H4A,H4B,H4C), C10(H10A,H10B,
 H10C), C14(H14A,H14B,H14C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C5(H5A,H5B,
 H5C)
;
_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 0.54196(2) 0.62508(2) 0.17432(2) 0.00826(4) Uani 1 1 d . . . . .
S2 S 0.34239(3) 0.62784(2) 0.12028(3) 0.01332(8) Uani 1 1 d . . . . .
Cl6 Cl 0.59645(3) 0.70034(2) 0.08465(3) 0.01417(8) Uani 1 1 d . . . . .
S7 S 0.50946(3) 0.66650(2) 0.33908(3) 0.01016(7) Uani 1 1 d . . . . .
S11 S 0.83913(3) 0.62996(2) 0.14244(3) 0.01037(7) Uani 1 1 d . . . . .
Cl15 Cl 0.59436(4) 0.58896(2) -0.00759(3) 0.01618(8) Uani 1 1 d . . . . .
S16 S 0.52064(4) 0.55312(2) 0.26056(3) 0.01174(8) Uani 1 1 d . . . . .
O8 O 0.46143(10) 0.64217(4) 0.44343(10) 0.0141(2) Uani 1 1 d . . . . .
C18 C 0.59779(17) 0.50779(6) 0.18011(15) 0.0191(3) Uani 1 1 d . . . . .
H18A H 0.550491 0.500826 0.110206 0.029 Uiso 1 1 calc R U . . .
H18B H 0.604330 0.478965 0.226985 0.029 Uiso 1 1 calc R U . . .
H18C H 0.680823 0.518741 0.159040 0.029 Uiso 1 1 calc R U . . .
C13 C 0.92070(16) 0.67835(6) 0.20717(16) 0.0185(3) Uani 1 1 d . . . . .
H13A H 0.877808 0.708189 0.189940 0.028 Uiso 1 1 calc R U . . .
H13B H 1.005041 0.679652 0.176397 0.028 Uiso 1 1 calc R U . . .
H13C H 0.923950 0.673726 0.290653 0.028 Uiso 1 1 calc R U . . .
C4 C 0.32356(18) 0.66795(8) 0.00309(19) 0.0328(5) Uani 1 1 d . . . . .
H4A H 0.343567 0.700265 0.028397 0.049 Uiso 1 1 calc R U . . .
H4B H 0.237694 0.666890 -0.023853 0.049 Uiso 1 1 calc R U . . .
H4C H 0.379065 0.658779 -0.059743 0.049 Uiso 1 1 calc R U . . .
O3 O 0.24627(11) 0.64024(4) 0.20584(11) 0.0212(3) Uani 1 1 d . . . . .
C10 C 0.64918(15) 0.69576(6) 0.38087(14) 0.0156(3) Uani 1 1 d . . . . .
H10A H 0.710167 0.672051 0.405289 0.023 Uiso 1 1 calc R U . . .
H10B H 0.631971 0.717500 0.444731 0.023 Uiso 1 1 calc R U . . .
H10C H 0.682009 0.713769 0.315515 0.023 Uiso 1 1 calc R U . . .
O12 O 0.73112(10) 0.61972(4) 0.22519(9) 0.0116(2) Uani 1 1 d . . . . .
O17 O 0.39610(11) 0.53483(4) 0.29003(12) 0.0222(3) Uani 1 1 d . . . . .
C14 C 0.94614(15) 0.58432(6) 0.18110(14) 0.0154(3) Uani 1 1 d . . . . .
H14A H 1.025488 0.590079 0.142769 0.023 Uiso 1 1 calc R U . . .
H14B H 0.913410 0.553399 0.157105 0.023 Uiso 1 1 calc R U . . .
H14C H 0.958240 0.584440 0.264622 0.023 Uiso 1 1 calc R U . . .
C9 C 0.41368(16) 0.71760(6) 0.31815(15) 0.0176(3) Uani 1 1 d . . . . .
H9A H 0.445753 0.736403 0.253780 0.026 Uiso 1 1 calc R U . . .
H9B H 0.413865 0.736981 0.388172 0.026 Uiso 1 1 calc R U . . .
H9C H 0.328951 0.707423 0.301037 0.026 Uiso 1 1 calc R U . . .
C19 C 0.61145(17) 0.54975(6) 0.38787(15) 0.0197(3) Uani 1 1 d . . . . .
H19A H 0.697564 0.557677 0.369785 0.029 Uiso 1 1 calc R U . . .
H19B H 0.607392 0.517444 0.419099 0.029 Uiso 1 1 calc R U . . .
H19C H 0.579420 0.572253 0.444863 0.029 Uiso 1 1 calc R U . . .
C5 C 0.29157(16) 0.57469(7) 0.05102(18) 0.0251(4) Uani 1 1 d . . . . .
H5A H 0.349810 0.566264 -0.010267 0.038 Uiso 1 1 calc R U . . .
H5B H 0.209248 0.579807 0.017945 0.038 Uiso 1 1 calc R U . . .
H5C H 0.287771 0.548844 0.107369 0.038 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 S2 2.2481(4) . ?
Ru1 Cl6 2.4335(4) . ?
Ru1 S7 2.2700(4) . ?
Ru1 Cl15 2.4142(4) . ?
Ru1 S16 2.2716(4) . ?
Ru1 O12 2.1337(11) . ?
S2 C4 1.7814(19) . ?
S2 O3 1.4801(13) . ?
S2 C5 1.7853(18) . ?
S7 O8 1.4869(11) . ?
S7 C10 1.7874(16) . ?
S7 C9 1.7888(16) . ?
S11 C13 1.7886(16) . ?
S11 O12 1.5400(11) . ?
S11 C14 1.7861(16) . ?
S16 C18 1.7885(17) . ?
S16 O17 1.4815(12) . ?
S16 C19 1.7787(18) . ?

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 Cl6 94.727(14) . . ?
S2 Ru1 S7 93.995(15) . . ?
S2 Ru1 Cl15 89.699(14) . . ?
S2 Ru1 S16 93.259(14) . . ?
S7 Ru1 Cl6 87.245(14) . . ?
S7 Ru1 Cl15 172.750(14) . . ?
S7 Ru1 S16 93.996(14) . . ?
Cl15 Ru1 Cl6 86.235(14) . . ?
S16 Ru1 Cl6 171.813(14) . . ?
S16 Ru1 Cl15 92.017(14) . . ?
O12 Ru1 S2 177.92(3) . . ?
O12 Ru1 Cl6 87.04(3) . . ?
O12 Ru1 S7 87.17(3) . . ?
O12 Ru1 Cl15 89.33(3) . . ?
O12 Ru1 S16 84.94(3) . . ?
C4 S2 Ru1 110.20(6) . . ?
C4 S2 C5 98.68(11) . . ?
O3 S2 Ru1 119.59(6) . . ?
O3 S2 C4 106.53(9) . . ?
O3 S2 C5 106.55(8) . . ?
C5 S2 Ru1 113.10(6) . . ?
O8 S7 Ru1 120.41(5) . . ?
O8 S7 C10 106.57(7) . . ?
O8 S7 C9 106.21(7) . . ?
C10 S7 Ru1 109.60(6) . . ?
C10 S7 C9 98.95(8) . . ?
C9 S7 Ru1 112.82(6) . . ?
O12 S11 C13 104.67(7) . . ?
O12 S11 C14 101.48(7) . . ?
C14 S11 C13 97.04(8) . . ?
C18 S16 Ru1 110.97(6) . . ?
O17 S16 Ru1 120.28(5) . . ?
O17 S16 C18 107.25(8) . . ?
O17 S16 C19 106.88(8) . . ?
C19 S16 Ru1 111.05(6) . . ?
C19 S16 C18 98.04(8) . . ?
S11 O12 Ru1 122.67(6) . . ?

_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 1.077
_oxdiff_exptl_absorpt_empirical_full_min 0.961
####################################################################### 
# 
# 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 2483731'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;

_audit_creation_date             2025-08-28T17:39:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C2 H6 Cl2 O Ru0.5 S), C2 H7 O S, C2 H6 O S'
_chemical_formula_sum            'C8 H25 Cl4 O4 Ru S4'
_chemical_formula_weight         556.39

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.25130(10)
_cell_length_b                   16.4925(2)
_cell_length_c                   14.0096(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.8040(10)
_cell_angle_gamma                90
_cell_volume                     2099.65(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    8760
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      73.3
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.76
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    14.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.44.117a (Rigaku Oxford Diffraction, 2025)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.122
_shelx_estimated_absorpt_T_max   0.254

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.011697
_diffrn_orient_matrix_ub_12      -0.058709
_diffrn_orient_matrix_ub_13      0.083779
_diffrn_orient_matrix_ub_21      0.155831
_diffrn_orient_matrix_ub_22      0.024495
_diffrn_orient_matrix_ub_23      0.051621
_diffrn_orient_matrix_ub_31      -0.065776
_diffrn_orient_matrix_ub_32      0.068374
_diffrn_orient_matrix_ub_33      0.053386
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_number            16733
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.679
_diffrn_reflns_theta_max         73.553
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_reflns_Friedel_coverage         0
_reflns_number_total             4133
_reflns_number_gt                3759
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
'CrysAlisPro system (CCD 44.117a 64-bit (release 07-07-2025))'
_computing_cell_refinement       'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+0.7142P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00138(5)
_refine_ls_number_reflns         4133
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.03
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ru2 Ru 0.75 0.50606(2) 0.75 0.01629(8) Uani 1 2 d S T P . .
Ru1 Ru 0.25 0.91709(2) 0.75 0.01714(9) Uani 1 2 d S T P . .
S1 S 0.50706(6) 0.91892(4) 0.76704(4) 0.02240(14) Uani 1 1 d . . . . .
S2 S 1.00657(6) 0.50601(3) 0.76168(4) 0.01959(13) Uani 1 1 d . . . . .
Cl2 Cl 0.28148(7) 0.91615(4) 0.92069(4) 0.03651(17) Uani 1 1 d . . . . .
Cl1 Cl 0.25 1.05924(5) 0.75 0.0340(2) Uani 1 2 d S T P . .
S3 S 0.91897(7) 0.69705(4) 0.40229(5) 0.03457(16) Uani 1 1 d . . . . .
S4 S 0.46380(7) 0.81211(4) 0.40136(5) 0.03595(17) Uani 1 1 d . . . . .
Cl3 Cl 0.25 0.77440(6) 0.75 0.0488(3) Uani 1 2 d S T P . .
Cl6 Cl 0.75 0.3632(7) 0.75 0.033(5) Uani 0.339(13) 2 d S T P A 1
Cl5 Cl 0.7911(4) 0.4769(4) 0.9185(3) 0.0307(10) Uani 0.339(13) 1 d . . P A 1
Cl4 Cl 0.75 0.6499(4) 0.75 0.0374(15) Uani 0.339(13) 2 d S T P A 1
O4 O 0.5734(2) 0.77267(12) 0.34489(14) 0.0394(5) Uani 1 1 d . . . . .
O1 O 0.5667(2) 0.92723(14) 0.67740(14) 0.0438(5) Uani 1 1 d . . . . .
O2 O 1.06284(19) 0.50129(12) 0.67009(13) 0.0366(5) Uani 1 1 d . . . . .
O3 O 0.8118(2) 0.75048(17) 0.44671(17) 0.0618(7) Uani 1 1 d . . . . .
H3 H 0.734516 0.75667 0.406452 0.093 Uiso 1 1 calc R U . . .
C4 C 1.0904(3) 0.59013(17) 0.8289(2) 0.0384(7) Uani 1 1 d . . . . .
H4A H 1.196539 0.584222 0.839606 0.058 Uiso 1 1 calc R U . . .
H4B H 1.058636 0.592583 0.890987 0.058 Uiso 1 1 calc R U . . .
H4C H 1.061929 0.639626 0.792844 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5918(3) 0.8330(2) 0.8294(3) 0.0499(8) Uani 1 1 d . . . . .
H2A H 0.563471 0.784767 0.790753 0.075 Uiso 1 1 calc R U . . .
H2B H 0.560585 0.82787 0.891418 0.075 Uiso 1 1 calc R U . . .
H2C H 0.697896 0.839247 0.840066 0.075 Uiso 1 1 calc R U . . .
C7 C 0.5543(4) 0.89937(18) 0.4567(2) 0.0453(7) Uani 1 1 d . . . . .
H7A H 0.652888 0.884994 0.489289 0.068 Uiso 1 1 calc R U . . .
H7B H 0.499725 0.921009 0.503738 0.068 Uiso 1 1 calc R U . . .
H7C H 0.559805 0.939968 0.407411 0.068 Uiso 1 1 calc R U . . .
C3 C 1.0911(3) 0.42731(16) 0.8382(2) 0.0308(6) Uani 1 1 d . . . . .
H3A H 1.058479 0.37525 0.809849 0.046 Uiso 1 1 calc R U . . .
H3B H 1.063927 0.432146 0.901546 0.046 Uiso 1 1 calc R U . . .
H3C H 1.197119 0.4314 0.845101 0.046 Uiso 1 1 calc R U . . .
C1 C 0.5883(3) 0.9964(2) 0.8468(3) 0.0543(10) Uani 1 1 d . . . . .
H1A H 0.694585 0.992185 0.856147 0.081 Uiso 1 1 calc R U . . .
H1B H 0.55745 0.990515 0.908938 0.081 Uiso 1 1 calc R U . . .
H1C H 0.557323 1.048887 0.819135 0.081 Uiso 1 1 calc R U . . .
C8 C 0.4670(4) 0.7499(2) 0.5053(3) 0.0553(9) Uani 1 1 d . . . . .
H8A H 0.425108 0.697297 0.485158 0.083 Uiso 1 1 calc R U . . .
H8B H 0.409845 0.775322 0.548452 0.083 Uiso 1 1 calc R U . . .
H8C H 0.567833 0.743042 0.539061 0.083 Uiso 1 1 calc R U . . .
C6 C 1.0585(4) 0.7662(3) 0.3911(3) 0.0819(14) Uani 1 1 d . . . . .
H6A H 1.022514 0.804232 0.339272 0.123 Uiso 1 1 calc R U . . .
H6B H 1.142604 0.737144 0.376007 0.123 Uiso 1 1 calc R U . . .
H6C H 1.087589 0.795401 0.451701 0.123 Uiso 1 1 calc R U . . .
C5 C 1.0039(5) 0.6381(3) 0.5015(3) 0.0694(11) Uani 1 1 d . . . . .
H5A H 1.048581 0.673393 0.554226 0.104 Uiso 1 1 calc R U . . .
H5B H 1.079057 0.604253 0.482051 0.104 Uiso 1 1 calc R U . . .
H5C H 0.930781 0.604004 0.523139 0.104 Uiso 1 1 calc R U . . .
Cl6A Cl 0.7377(19) 0.3651(4) 0.7802(11) 0.032(2) Uani 0.330(6) 1 d . . P A 2
Cl5A Cl 0.7872(2) 0.5180(6) 0.91791(18) 0.0617(14) Uani 0.661(13) 1 d . . P A 2
Cl4A Cl 0.7502(4) 0.64407(17) 0.7114(7) 0.0374(15) Uani 0.330(6) 1 d . . P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ru2 Cl5A 2.321(2) . ?
Ru2 Cl5A 2.321(2) 2_656 ?
Ru2 Cl4A 2.340(4) . ?
Ru2 Cl4A 2.340(4) 2_656 ?
Ru2 S2 2.3484(5) . ?
Ru2 S2 2.3484(5) 2_656 ?
Ru2 Cl6 2.356(12) . ?
Ru2 Cl5 2.369(3) . ?
Ru2 Cl5 2.369(3) 2_656 ?
Ru2 Cl6A 2.370(6) . ?
Ru2 Cl6A 2.370(6) 2_656 ?
Ru2 Cl4 2.372(7) . ?
Ru1 Cl1 2.3444(9) . ?
Ru1 S1 2.3454(5) . ?
Ru1 S1 2.3454(5) 2_556 ?
Ru1 Cl3 2.3532(9) . ?
Ru1 Cl2 2.3542(6) . ?
Ru1 Cl2 2.3542(6) 2_556 ?
S1 O1 1.4698(19) . ?
S1 C2 1.769(3) . ?
S1 C1 1.769(3) . ?
S2 O2 1.4744(18) . ?
S2 C3 1.769(3) . ?
S2 C4 1.772(3) . ?
S3 O3 1.542(2) . ?
S3 C6 1.751(3) . ?
S3 C5 1.757(4) . ?
S4 O4 1.5424(19) . ?
S4 C7 1.769(3) . ?
S4 C8 1.777(3) . ?
O3 H3 0.83 . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C4 H4C 0.97 . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C2 H2C 0.97 . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C7 H7C 0.97 . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C3 H3C 0.97 . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C1 H1C 0.97 . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C8 H8C 0.97 . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C6 H6C 0.97 . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C5 H5C 0.97 . ?
Cl6A Cl6A 0.92(3) 2_656 ?
Cl4A Cl4A 1.08(2) 2_656 ?

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
Cl5A Ru2 Cl4A 98.35(8) . . ?
Cl5A Ru2 Cl4A 71.9(4) 2_656 . ?
Cl5A Ru2 Cl4A 71.9(4) . 2_656 ?
Cl5A Ru2 Cl4A 98.35(8) 2_656 2_656 ?
Cl4A Ru2 Cl4A 26.7(5) . 2_656 ?
Cl5A Ru2 S2 88.48(5) . . ?
Cl5A Ru2 S2 91.53(5) 2_656 . ?
Cl4A Ru2 S2 88.39(9) . . ?
Cl4A Ru2 S2 91.64(9) 2_656 . ?
S2 Ru2 S2 179.96(3) . 2_656 ?
S2 Ru2 Cl6 89.980(14) . . ?
S2 Ru2 Cl6 89.980(14) 2_656 . ?
S2 Ru2 Cl5 87.66(9) . . ?
S2 Ru2 Cl5 92.33(9) 2_656 . ?
Cl6 Ru2 Cl5 78.29(18) . . ?
S2 Ru2 Cl5 92.33(9) . 2_656 ?
S2 Ru2 Cl5 87.66(9) 2_656 2_656 ?
Cl6 Ru2 Cl5 78.29(18) . 2_656 ?
Cl5 Ru2 Cl5 156.6(4) . 2_656 ?
Cl5A Ru2 Cl6A 84.6(4) . . ?
Cl5A Ru2 Cl6A 105.2(5) 2_656 . ?
Cl4A Ru2 Cl6A 176.3(4) . . ?
Cl4A Ru2 Cl6A 155.7(4) 2_656 . ?
S2 Ru2 Cl6A 94.0(4) . . ?
S2 Ru2 Cl6A 86.0(4) 2_656 . ?
S2 Ru2 Cl6A 86.0(4) . 2_656 ?
S2 Ru2 Cl6A 94.0(4) 2_656 2_656 ?
Cl6 Ru2 Cl6A 11.2(3) . 2_656 ?
Cl5 Ru2 Cl6A 88.6(4) . 2_656 ?
Cl5 Ru2 Cl6A 68.1(4) 2_656 2_656 ?
S2 Ru2 Cl4 90.020(14) . . ?
S2 Ru2 Cl4 90.020(14) 2_656 . ?
Cl6 Ru2 Cl4 180 . . ?
Cl5 Ru2 Cl4 101.71(18) . . ?
Cl5 Ru2 Cl4 101.71(18) 2_656 . ?
Cl1 Ru1 S1 89.261(15) . . ?
Cl1 Ru1 S1 89.261(15) . 2_556 ?
S1 Ru1 S1 178.52(3) . 2_556 ?
Cl1 Ru1 Cl3 180 . . ?
S1 Ru1 Cl3 90.739(15) . . ?
S1 Ru1 Cl3 90.739(15) 2_556 . ?
Cl1 Ru1 Cl2 90.377(19) . . ?
S1 Ru1 Cl2 88.09(2) . . ?
S1 Ru1 Cl2 91.92(2) 2_556 . ?
Cl3 Ru1 Cl2 89.623(19) . . ?
Cl1 Ru1 Cl2 90.378(19) . 2_556 ?
S1 Ru1 Cl2 91.92(2) . 2_556 ?
S1 Ru1 Cl2 88.09(2) 2_556 2_556 ?
Cl3 Ru1 Cl2 89.622(19) . 2_556 ?
Cl2 Ru1 Cl2 179.24(4) . 2_556 ?
O1 S1 C2 107.08(14) . . ?
O1 S1 C1 106.83(16) . . ?
C2 S1 C1 99.79(19) . . ?
O1 S1 Ru1 116.76(8) . . ?
C2 S1 Ru1 112.78(10) . . ?
C1 S1 Ru1 112.09(11) . . ?
O2 S2 C3 107.49(12) . . ?
O2 S2 C4 108.24(13) . . ?
C3 S2 C4 98.79(15) . . ?
O2 S2 Ru2 117.16(8) . . ?
C3 S2 Ru2 111.62(9) . . ?
C4 S2 Ru2 111.89(9) . . ?
O3 S3 C6 101.8(2) . . ?
O3 S3 C5 102.87(17) . . ?
C6 S3 C5 101.8(2) . . ?
O4 S4 C7 105.38(13) . . ?
O4 S4 C8 105.38(14) . . ?
C7 S4 C8 100.19(16) . . ?
S3 O3 H3 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S4 C7 H7A 109.5 . . ?
S4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S4 C8 H8A 109.5 . . ?
S4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S3 C6 H6A 109.5 . . ?
S3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Cl6A Cl6A Ru2 78.8(3) 2_656 . ?
Cl4A Cl4A Ru2 76.6(2) 2_656 . ?

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 2483734'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;

_audit_creation_date             2024-12-07T20:35:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C8 H24 Cl2 O4 Ru S4'
_chemical_formula_sum            'C8 H24 Cl2 O4 Ru S4'
_chemical_formula_weight         484.48

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_Int_Tables_number      87
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   9.0653(2)
_cell_length_b                   9.0653(2)
_cell_length_c                   11.0288(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     906.34(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3987
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      29.31
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.77
_shelx_estimated_absorpt_T_max   0.829

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_ub_11      -0.067638
_diffrn_orient_matrix_ub_12      0.037481
_diffrn_orient_matrix_ub_13      -0.009735
_diffrn_orient_matrix_ub_21      0.032316
_diffrn_orient_matrix_ub_22      0.066419
_diffrn_orient_matrix_ub_23      0.021277
_diffrn_orient_matrix_ub_31      0.022493
_diffrn_orient_matrix_ub_32      0.017379
_diffrn_orient_matrix_ub_33      -0.059909
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_number            5058
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.909
_diffrn_reflns_theta_max         29.632
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_reflns_Friedel_coverage         0
_reflns_number_total             621
_reflns_number_gt                590
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+1.0914P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         621
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0426
_refine_ls_wR_factor_gt          0.0417
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'

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 0.5 0.5 0.5 0.01022(10) Uani 1 8 d S T P . .
S1 S 0.24379(6) 0.46334(6) 0.5 0.01318(13) Uani 0.92 2 d S T P A 1
O1 O 0.1582(2) 0.60286(19) 0.5 0.0210(4) Uani 0.92 2 d S T P A 1
C1 C 0.17453(17) 0.35723(18) 0.37608(13) 0.0187(3) Uani 1 1 d . . . A 1
H1A H 0.199797 0.406082 0.299584 0.028 Uiso 1 1 calc R U . A 1
H1B H 0.067067 0.348784 0.382858 0.028 Uiso 1 1 calc R U . A 1
H1C H 0.218691 0.258582 0.377783 0.028 Uiso 1 1 calc R U . A 1
O2 O 0.172(3) 0.652(3) 0.5 0.0210(4) Uani 0.08 2 d S T P B 2
Cl1 Cl 0.5 0.5 0.28203(6) 0.01574(15) Uani 1 4 d S T P A .
S2 S 0.3051(6) 0.3296(6) 0.5 0.0093(10) Uani 0.08 2 d S T P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 S1 2.3463(5) . ?
Ru1 S1 2.3463(5) 9_666 ?
Ru1 S1 2.3463(5) 11_566 ?
Ru1 S1 2.3463(5) 3_655 ?
Ru1 S2 2.347(5) . ?
Ru1 S2 2.347(5) 9_666 ?
Ru1 S2 2.347(5) 11_566 ?
Ru1 S2 2.347(5) 3_655 ?
Ru1 Cl1 2.4039(6) . ?
Ru1 Cl1 2.4039(6) 9_666 ?
S1 O1 1.4837(19) . ?
S1 C1 1.7853(15) 10_556 ?
S1 C1 1.7853(14) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
O2 S2 1.48(3) 11_566 ?

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 180 . 9_666 ?
S1 Ru1 S1 90 . 11_566 ?
S1 Ru1 S1 90 9_666 11_566 ?
S1 Ru1 S1 90 . 3_655 ?
S1 Ru1 S1 90 9_666 3_655 ?
S1 Ru1 S1 180 11_566 3_655 ?
S1 Ru1 S2 146.97(14) . 9_666 ?
S1 Ru1 S2 33.03(14) 9_666 9_666 ?
S1 Ru1 S2 56.97(14) 11_566 9_666 ?
S1 Ru1 S2 123.03(14) 3_655 9_666 ?
S2 Ru1 S2 180 . 9_666 ?
S1 Ru1 S2 56.97(14) . 11_566 ?
S1 Ru1 S2 123.03(14) 9_666 11_566 ?
S1 Ru1 S2 33.03(14) 11_566 11_566 ?
S1 Ru1 S2 146.97(14) 3_655 11_566 ?
S2 Ru1 S2 90.0000(10) . 11_566 ?
S2 Ru1 S2 90 9_666 11_566 ?
S1 Ru1 S2 123.03(14) . 3_655 ?
S1 Ru1 S2 56.97(14) 9_666 3_655 ?
S1 Ru1 S2 146.97(14) 11_566 3_655 ?
S1 Ru1 S2 33.03(14) 3_655 3_655 ?
S2 Ru1 S2 90 . 3_655 ?
S2 Ru1 S2 90.0000(10) 9_666 3_655 ?
S2 Ru1 S2 180 11_566 3_655 ?
S1 Ru1 Cl1 90 . . ?
S1 Ru1 Cl1 90 9_666 . ?
S1 Ru1 Cl1 90 11_566 . ?
S1 Ru1 Cl1 90 3_655 . ?
S2 Ru1 Cl1 90 . . ?
S2 Ru1 Cl1 90 9_666 . ?
S2 Ru1 Cl1 90 11_566 . ?
S2 Ru1 Cl1 90 3_655 . ?
S1 Ru1 Cl1 90 . 9_666 ?
S1 Ru1 Cl1 90 9_666 9_666 ?
S1 Ru1 Cl1 90 11_566 9_666 ?
S1 Ru1 Cl1 90 3_655 9_666 ?
Cl1 Ru1 Cl1 180 . 9_666 ?
O1 S1 C1 105.99(7) . 10_556 ?
O1 S1 C1 105.99(7) . . ?
C1 S1 C1 99.90(10) 10_556 . ?
O1 S1 Ru1 113.38(8) . . ?
C1 S1 Ru1 115.12(5) 10_556 . ?
C1 S1 Ru1 115.12(5) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 S2 Ru1 115.9(11) 3_655 . ?




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2483735'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;

_audit_creation_date             2025-08-29T13:36:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C10  Cl5  O5  Ru1  S1'
_chemical_formula_sum            'C8 H25 Cl6 O5.50 Ru2 S4'
_chemical_formula_weight         752.36

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b c a'
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_Int_Tables_number      73
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.5694(4)
_cell_length_b                   18.7428(6)
_cell_length_c                   20.3110(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5165.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8552
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      29.5
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     dark
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -1 0.054
0 -2 1 0.067
2 0 1 0.048
-2 0 -1 0.031
0 0 -1 0.009
0 0 1 0.037


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.44.117a (Rigaku Oxford Diffraction, 2025)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.74
_shelx_estimated_absorpt_T_max   0.901

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_ub_11      0.003169
_diffrn_orient_matrix_ub_12      0.024902
_diffrn_orient_matrix_ub_13      -0.026223
_diffrn_orient_matrix_ub_21      -0.013245
_diffrn_orient_matrix_ub_22      0.027895
_diffrn_orient_matrix_ub_23      0.02187
_diffrn_orient_matrix_ub_31      0.050461
_diffrn_orient_matrix_ub_32      0.005779
_diffrn_orient_matrix_ub_33      0.007362
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_number            14891
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.731
_diffrn_reflns_theta_max         29.587
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.84
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.84
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.84
_reflns_Friedel_coverage         0
_reflns_number_total             3059
_reflns_number_gt                2532
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+24.6979P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3059
_refine_ls_number_parameters     158
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.122

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'

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
O1W O 0.5 0.25 0.3303(6) 0.081(4) Uani 0.5 2 d S T P A 1
H1WA H 0.493687 0.207403 0.346782 0.121 Uiso 0.25 1 d R U P A 1
H1WB H 0.465102 0.246078 0.294647 0.121 Uiso 0.25 1 d R U P A 1
Ru1 Ru 0.29267(2) 0.37756(2) 0.41785(2) 0.02381(12) Uani 1 1 d . . . B 1
Cl2 Cl 0.34099(7) 0.49814(5) 0.41907(5) 0.0318(2) Uani 1 1 d . . . B 1
S1 S 0.50189(7) 0.39554(5) 0.48348(5) 0.0293(2) Uani 1 1 d . . . B 1
Cl3 Cl 0.25777(9) 0.25646(6) 0.40339(5) 0.0399(2) Uani 1 1 d . . . B 1
Cl1 Cl 0.14178(8) 0.40651(7) 0.37033(6) 0.0447(3) Uani 1 1 d . . . B 1
O1 O 0.25 0.37922(18) 0.5 0.0242(7) Uani 1 2 d S T P B 1
O2 O 0.42945(19) 0.34358(14) 0.44731(13) 0.0298(6) Uani 1 1 d . . . B 1
O3 O 0.359(2) 0.3754(9) 0.3277(6) 0.034(4) Uani 0.5 1 d D . P B 1
S2 S 0.33290(15) 0.42733(12) 0.27308(10) 0.0351(4) Uani 0.5 1 d D . P B 1
C4 C 0.2763(13) 0.3761(8) 0.2100(5) 0.070(5) Uani 0.5 1 d D . P B 1
H4A H 0.257281 0.406366 0.17281 0.106 Uiso 0.5 1 d R U P B 1
H4B H 0.326143 0.341613 0.195636 0.106 Uiso 0.5 1 d R U P B 1
H4C H 0.218317 0.350566 0.226466 0.106 Uiso 0.5 1 d R U P B 1
C3 C 0.4499(7) 0.4425(6) 0.2385(5) 0.057(3) Uani 0.5 1 d D . P B 1
H3A H 0.443852 0.475867 0.201513 0.085 Uiso 0.5 1 d R U P B 1
H3B H 0.494198 0.462739 0.271726 0.085 Uiso 0.5 1 d R U P B 1
H3C H 0.476871 0.397154 0.22262 0.085 Uiso 0.5 1 d R U P B 1
C1 C 0.5711(3) 0.3335(2) 0.5305(2) 0.0408(10) Uani 1 1 d . . . B 1
H1A H 0.529508 0.313733 0.565411 0.061 Uiso 1 1 calc R U . B 1
H1B H 0.627952 0.357737 0.550126 0.061 Uiso 1 1 calc R U . B 1
H1C H 0.594079 0.29491 0.501808 0.061 Uiso 1 1 calc R U . B 1
C2 C 0.5902(4) 0.4158(3) 0.4220(2) 0.0456(11) Uani 1 1 d . . . B 1
H2A H 0.615916 0.37141 0.403187 0.068 Uiso 1 1 calc R U . B 1
H2B H 0.64442 0.443057 0.441583 0.068 Uiso 1 1 calc R U . B 1
H2C H 0.559092 0.444197 0.387203 0.068 Uiso 1 1 calc R U . B 1
S2A S 0.3187(2) 0.32583(13) 0.26881(11) 0.0497(6) Uani 0.5 1 d D . P C 2
O3A O 0.348(2) 0.3750(12) 0.3231(6) 0.044(5) Uani 0.5 1 d D . P C 2
C3A C 0.326(3) 0.3818(16) 0.1986(12) 0.091(5) Uani 0.238(8) 1 d D . P C 2
H3AA H 0.300539 0.357343 0.159383 0.137 Uiso 0.238(8) 1 d R U P C 2
H3AB H 0.290803 0.427248 0.204155 0.137 Uiso 0.238(8) 1 d R U P C 2
H3AC H 0.396281 0.390861 0.193443 0.137 Uiso 0.238(8) 1 d R U P C 2
C4A C 0.418(2) 0.2673(16) 0.2460(14) 0.091(5) Uani 0.238(8) 1 d D . P C 2
H4AA H 0.396378 0.236158 0.210194 0.137 Uiso 0.238(8) 1 d R U P C 2
H4AB H 0.4756 0.295066 0.231451 0.137 Uiso 0.238(8) 1 d R U P C 2
H4AC H 0.561391 0.260902 0.284202 0.137 Uiso 0.238(8) 1 d R U P C 2
C4B C 0.406(2) 0.3456(19) 0.2069(13) 0.091(5) Uani 0.262(8) 1 d . . P C 3
H4BA H 0.389283 0.319586 0.166537 0.137 Uiso 0.262(8) 1 d R U P C 3
H4BB H 0.407194 0.396891 0.19778 0.137 Uiso 0.262(8) 1 d R U P C 3
H4BC H 0.470779 0.330215 0.222641 0.137 Uiso 0.262(8) 1 d R U P C 3
C3B C 0.223(3) 0.375(2) 0.2222(17) 0.091(5) Uani 0.262(8) 1 d . . P C 3
H3BA H 0.194824 0.34765 0.185965 0.137 Uiso 0.262(8) 1 d R U P C 3
H3BB H 0.169792 0.394737 0.249531 0.137 Uiso 0.262(8) 1 d R U P C 3
H3BC H 0.262365 0.414753 0.204341 0.137 Uiso 0.262(8) 1 d R U P C 3



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
O1W H1WA 0.87 . ?
O1W H1WB 0.8683 . ?
O1W H1WA 0.8699 2_655 ?
O1W H1WB 0.8682 2_655 ?
O1W H4AC 1.27(3) 2_655 ?
Ru1 O1 1.7663(3) . ?
Ru1 O3 2.040(19) . ?
Ru1 O2 2.051(3) . ?
Ru1 Cl1 2.3278(10) . ?
Ru1 Cl3 2.3371(10) . ?
Ru1 Cl2 2.3534(10) . ?
S1 O2 1.567(3) . ?
S1 C2 1.772(5) . ?
S1 C1 1.773(4) . ?
O3 S2 1.516(15) . ?
S2 C3 1.760(9) . ?
S2 C4 1.775(11) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
S2A O3A 1.489(16) . ?
S2A C3A 1.773(19) . ?
S2A C4A 1.802(18) . ?
C3A H3AA 0.98 . ?
C3A H3AB 0.98 . ?
C3A H3AC 0.98 . ?
C4A H4AA 0.98 . ?
C4A H4AB 0.98 . ?
C4A H4AC 0.98(3) 2_655 ?
C4B H4BA 0.98 . ?
C4B H4BB 0.98 . ?
C4B H4BC 0.98 . ?
C3B H3BA 0.98 . ?
C3B H3BB 0.98 . ?
C3B H3BC 0.98 . ?

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
H1WA O1W H1WB 100.9 . . ?
H1WA O1W H1WA 134.7 . 2_655 ?
H1WB O1W H1WA 116.9 . 2_655 ?
H1WA O1W H1WB 116.9 . 2_655 ?
H1WB O1W H1WB 67 . 2_655 ?
H1WA O1W H1WB 100.9 2_655 2_655 ?
H1WA O1W H4AC 94.1 . 2_655 ?
H1WB O1W H4AC 9.5 . 2_655 ?
H1WA O1W H4AC 119.7 2_655 2_655 ?
H1WB O1W H4AC 75.9 2_655 2_655 ?
O1 Ru1 O3 173.1(7) . . ?
O1 Ru1 O2 91.52(8) . . ?
O3 Ru1 O2 81.9(7) . . ?
O1 Ru1 Cl1 95.70(4) . . ?
O3 Ru1 Cl1 91.1(7) . . ?
O2 Ru1 Cl1 171.54(8) . . ?
O1 Ru1 Cl3 93.99(11) . . ?
O3 Ru1 Cl3 87.5(5) . . ?
O2 Ru1 Cl3 85.33(8) . . ?
Cl1 Ru1 Cl3 89.78(4) . . ?
O1 Ru1 Cl2 93.70(11) . . ?
O3 Ru1 Cl2 84.6(5) . . ?
O2 Ru1 Cl2 92.46(8) . . ?
Cl1 Ru1 Cl2 91.46(4) . . ?
Cl3 Ru1 Cl2 172.06(4) . . ?
O2 S1 C2 103.1(2) . . ?
O2 S1 C1 100.22(18) . . ?
C2 S1 C1 99.3(2) . . ?
Ru1 O1 Ru1 178.0(2) 4_556 . ?
S1 O2 Ru1 120.76(15) . . ?
S2 O3 Ru1 122.9(13) . . ?
O3 S2 C3 100.8(11) . . ?
O3 S2 C4 106.3(8) . . ?
C3 S2 C4 100.9(7) . . ?
S2 C4 H4A 111 . . ?
S2 C4 H4B 105.9 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 111.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S2 C3 H3A 109.4 . . ?
S2 C3 H3B 109.9 . . ?
H3A C3 H3B 109.5 . . ?
S2 C3 H3C 109.1 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3A S2A C3A 102.5(13) . . ?
O3A S2A C4A 111.7(14) . . ?
C3A S2A C4A 96.6(14) . . ?
S2A C3A H3AA 111 . . ?
S2A C3A H3AB 113.4 . . ?
H3AA C3A H3AB 109.5 . . ?
S2A C3A H3AC 103.9 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
S2A C4A H4AA 108.9 . . ?
S2A C4A H4AB 110.4 . . ?
H4AA C4A H4AB 109.5 . . ?
S2A C4A H4AC 109.6(19) . 2_655 ?
H4AA C4A H4AC 110.6 . 2_655 ?
H4AB C4A H4AC 107.7 . 2_655 ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 S1 O2 Ru1 -105.5(2) . . . . ?
C1 S1 O2 Ru1 152.3(2) . . . . ?
Ru1 O3 S2 C3 142.0(13) . . . . ?
Ru1 O3 S2 C4 -113.1(12) . . . . ?

####################################################################### 
# 
# 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_complex2_polymorph
_database_code_depnum_ccdc_archive 'CCDC 2483733'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-07T20:34:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
_shelx_SHELXL_version_number     2019/3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_chemical_formula_moiety         'C8 H24 Cl2 O4 Ru S4'
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_formula_sum            'C8 H24 Cl2 O4 Ru S4'
_chemical_formula_weight         484.48
_chemical_absolute_configuration unk
#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
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 0 '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'
O O 0.0106 0.006 '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'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
# END of CIF
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_symmetry_Int_Tables_number      4
_cell_length_a                   8.3204(4)
_cell_length_b                   27.6671(9)
_cell_length_c                   8.5526(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.043(7)
_cell_angle_gamma                90
_cell_volume                     1753.56(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9625
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.6
_cell_measurement_wavelength     0.71073
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_type   none
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_colour            'clear Yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9625
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.695
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.532
_diffrn_reflns_theta_min         2.674
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.707
_reflns_Friedel_fraction_full    0.849
_reflns_Friedel_fraction_max     0.588
_reflns_number_gt                6170
_reflns_number_total             6817
_reflns_threshold_expression     'I > 2σ(I)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_refine_diff_density_max         0.711
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Flack x determined using 2390 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6817
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0721
_olex2_refinement_description    
;
1.a Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C),
 C12(H12A,H12B,H12C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
  C14(H14A,H14B,H14C), C6(H6A,H6B,H6C), C16(H16A,H16B,H16C), C9(H9A,H9B,H9C),
 C7(H7A,H7B,H7C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C3(H3A,H3B,H3C)
;
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#
_atom_sites_solution_hydrogens   geom
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 0.03998(7) 0.87544(2) 0.93439(6) 0.01041(12) Uani 1 1 d . . . . .
Ru2 Ru 0.42990(7) 1.12451(2) 0.59181(6) 0.01014(12) Uani 1 1 d . . . . .
Cl3 Cl 0.5399(2) 1.06496(6) 0.4559(2) 0.0170(4) Uani 1 1 d . . . . .
Cl1 Cl -0.2675(2) 0.86143(6) 0.7118(2) 0.0157(3) Uani 1 1 d . . . . .
Cl4 Cl 0.7382(2) 1.13632(6) 0.8157(2) 0.0162(4) Uani 1 1 d . . . . .
S4 S -0.1029(2) 0.96759(6) 0.6880(2) 0.0143(3) Uani 1 1 d . . . . .
S3 S 0.3270(2) 0.89515(7) 1.1344(2) 0.0144(3) Uani 1 1 d . . . . .
S1 S 0.1494(2) 0.82500(6) 0.7961(2) 0.0128(3) Uani 1 1 d . . . . .
Cl2 Cl -0.0737(2) 0.93639(6) 1.0623(2) 0.0172(4) Uani 1 1 d . . . . .
S5 S 0.5696(2) 1.03088(6) 0.8294(2) 0.0138(3) Uani 1 1 d . . . . .
S8 S 0.1405(2) 1.10771(6) 0.3875(2) 0.0126(3) Uani 1 1 d . . . . .
S6 S 0.3241(2) 1.17295(6) 0.7394(2) 0.0119(3) Uani 1 1 d . . . . .
S7 S 0.4735(2) 1.18229(6) 0.4304(2) 0.0140(4) Uani 1 1 d . . . . .
S2 S 0.0036(2) 0.82012(6) 1.1084(2) 0.0141(4) Uani 1 1 d . . . . .
O6 O 0.2104(7) 1.21536(19) 0.6500(6) 0.0195(11) Uani 1 1 d . . . . .
O7 O 0.3393(7) 1.1883(2) 0.2444(6) 0.0204(11) Uani 1 1 d . . . . .
O5 O 0.4125(7) 1.06762(18) 0.7512(6) 0.0163(11) Uani 1 1 d . . . . .
O1 O 0.2671(7) 0.78427(19) 0.8960(7) 0.0229(12) Uani 1 1 d . . . . .
O4 O 0.0532(7) 0.93087(17) 0.7656(6) 0.0140(10) Uani 1 1 d . . . . .
O8 O 0.0344(7) 1.0788(2) 0.4524(7) 0.0274(14) Uani 1 1 d . . . . .
O3 O 0.4295(7) 0.9239(2) 1.0654(6) 0.0267(13) Uani 1 1 d . . . . .
C15 C 0.0077(9) 1.1595(3) 0.2857(9) 0.0185(15) Uani 1 1 d . . . . .
H15A H -0.108597 1.149526 0.196908 0.028 Uiso 1 1 calc R U . . .
H15B H 0.066806 1.178477 0.232924 0.028 Uiso 1 1 calc R U . . .
H15C H -0.006769 1.178588 0.372234 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1958(10) 1.1378(2) 0.8182(9) 0.0168(15) Uani 1 1 d . . . . .
H11A H 0.161093 1.157617 0.889822 0.025 Uiso 1 1 calc R U . . .
H11B H 0.267742 1.111218 0.886697 0.025 Uiso 1 1 calc R U . . .
H11C H 0.089752 1.125535 0.720404 0.025 Uiso 1 1 calc R U . . .
C2 C 0.2722(10) 0.8576(3) 0.7075(10) 0.0203(16) Uani 1 1 d . . . . .
H2A H 0.376183 0.872178 0.801087 0.03 Uiso 1 1 calc R U . . .
H2B H 0.196802 0.88238 0.630365 0.03 Uiso 1 1 calc R U . . .
H2C H 0.310258 0.835989 0.642971 0.03 Uiso 1 1 calc R U . . .
C1 C -0.0158(11) 0.7989(3) 0.6000(10) 0.0244(18) Uani 1 1 d . . . . .
H1A H 0.04248 0.782013 0.541674 0.037 Uiso 1 1 calc R U . . .
H1B H -0.091649 0.82384 0.524567 0.037 Uiso 1 1 calc R U . . .
H1C H -0.087813 0.77659 0.627378 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4928(11) 1.1950(3) 0.9448(9) 0.0228(16) Uani 1 1 d . . . . .
H12A H 0.569623 1.217351 0.924651 0.034 Uiso 1 1 calc R U . . .
H12B H 0.563495 1.16841 1.014158 0.034 Uiso 1 1 calc R U . . .
H12C H 0.43589 1.21106 1.006057 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4668(10) 0.8448(3) 1.2460(10) 0.0206(16) Uani 1 1 d . . . . .
H5A H 0.469098 0.822371 1.161465 0.031 Uiso 1 1 calc R U . . .
H5B H 0.419345 0.829141 1.316263 0.031 Uiso 1 1 calc R U . . .
H5C H 0.58712 0.855949 1.320162 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6069(11) 1.0258(3) 1.0507(9) 0.0220(16) Uani 1 1 d . . . . .
H10A H 0.655885 1.055588 1.11133 0.033 Uiso 1 1 calc R U . . .
H10B H 0.690274 0.999991 1.107471 0.033 Uiso 1 1 calc R U . . .
H10C H 0.494566 1.019142 1.052583 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5109(11) 1.2405(2) 0.5262(10) 0.0208(16) Uani 1 1 d . . . . .
H13A H 0.534412 1.262972 0.453501 0.031 Uiso 1 1 calc R U . . .
H13B H 0.612665 1.239528 0.640589 0.031 Uiso 1 1 calc R U . . .
H13C H 0.405767 1.250686 0.536575 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6849(10) 1.1747(3) 0.4277(10) 0.0238(17) Uani 1 1 d . . . . .
H14A H 0.687002 1.143956 0.3765 0.036 Uiso 1 1 calc R U . . .
H14B H 0.780493 1.175947 0.545624 0.036 Uiso 1 1 calc R U . . .
H14C H 0.701087 1.200035 0.359531 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3423(11) 0.9263(3) 1.3242(9) 0.0223(16) Uani 1 1 d . . . . .
H6A H 0.465561 0.926465 1.413351 0.033 Uiso 1 1 calc R U . . .
H6B H 0.268811 0.91008 1.367855 0.033 Uiso 1 1 calc R U . . .
H6C H 0.300898 0.958891 1.293208 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1247(11) 1.0783(3) 0.1954(9) 0.0219(16) Uani 1 1 d . . . . .
H16A H 0.176126 1.046545 0.225452 0.033 Uiso 1 1 calc R U . . .
H16B H 0.189328 1.096742 0.147041 0.033 Uiso 1 1 calc R U . . .
H16C H 0.000279 1.075842 0.110263 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4628(10) 0.9744(3) 0.7488(10) 0.0178(15) Uani 1 1 d . . . . .
H9A H 0.36825 0.969878 0.782305 0.027 Uiso 1 1 calc R U . . .
H9B H 0.549759 0.948909 0.79731 0.027 Uiso 1 1 calc R U . . .
H9C H 0.412459 0.973957 0.623095 0.027 Uiso 1 1 calc R U . . .
C7 C 0.0047(10) 1.0238(3) 0.7736(9) 0.0197(16) Uani 1 1 d . . . . .
H7A H 0.050209 1.02394 0.898775 0.03 Uiso 1 1 calc R U . . .
H7B H -0.080769 1.049547 0.723128 0.03 Uiso 1 1 calc R U . . .
H7C H 0.102784 1.028163 0.745009 0.03 Uiso 1 1 calc R U . . .
O2 O 0.1361(7) 0.81880(19) 1.2970(6) 0.0218(12) Uani 1 1 d . . . . .
C4 C -0.2115(10) 0.8262(3) 1.1045(11) 0.0258(18) Uani 1 1 d . . . . .
H4A H -0.221779 0.803143 1.183271 0.039 Uiso 1 1 calc R U . . .
H4B H -0.304726 0.820467 0.987548 0.039 Uiso 1 1 calc R U . . .
H4C H -0.223736 0.858296 1.14041 0.039 Uiso 1 1 calc R U . . .
C8 C -0.1359(10) 0.9740(3) 0.4682(9) 0.0213(16) Uani 1 1 d . . . . .
H8A H -0.021144 0.977618 0.468345 0.032 Uiso 1 1 calc R U . . .
H8B H -0.208902 1.001945 0.415912 0.032 Uiso 1 1 calc R U . . .
H8C H -0.195565 0.94573 0.401955 0.032 Uiso 1 1 calc R U . . .
C3 C -0.0182(12) 0.7589(3) 1.0331(11) 0.0268(18) Uani 1 1 d . . . . .
H3A H 0.087773 0.749875 1.022425 0.04 Uiso 1 1 calc R U . . .
H3B H -0.122235 0.756133 0.920827 0.04 Uiso 1 1 calc R U . . .
H3C H -0.031803 0.73794 1.115728 0.04 Uiso 1 1 calc R U . . .


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
_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 2.4273(17) . ?
Ru1 S3 2.2832(19) . ?
Ru1 S1 2.2701(16) . ?
Ru1 Cl2 2.4242(17) . ?
Ru1 S2 2.2492(17) . ?
Ru1 O4 2.143(4) . ?
Ru2 Cl3 2.4228(17) . ?
Ru2 Cl4 2.4260(17) . ?
Ru2 S8 2.2893(18) . ?
Ru2 S6 2.2749(16) . ?
Ru2 S7 2.2469(17) . ?
Ru2 O5 2.130(5) . ?
S4 O4 1.541(5) . ?
S4 C7 1.777(8) . ?
S4 C8 1.780(7) . ?
S3 O3 1.472(5) . ?
S3 C5 1.787(7) . ?
S3 C6 1.789(7) . ?
S1 O1 1.483(5) . ?
S1 C2 1.772(7) . ?
S1 C1 1.768(8) . ?
S5 O5 1.548(5) . ?
S5 C10 1.779(7) . ?
S5 C9 1.774(7) . ?
S8 O8 1.474(5) . ?
S8 C15 1.778(8) . ?
S8 C16 1.784(7) . ?
S6 O6 1.483(5) . ?
S6 C11 1.788(6) . ?
S6 C12 1.785(7) . ?
S7 O7 1.480(5) . ?
S7 C13 1.770(7) . ?
S7 C14 1.782(7) . ?
S2 O2 1.484(5) . ?
S2 C4 1.782(7) . ?
S2 C3 1.791(7) . ?

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
S3 Ru1 Cl1 175.11(7) . . ?
S3 Ru1 Cl2 89.17(6) . . ?
S1 Ru1 Cl1 91.29(6) . . ?
S1 Ru1 S3 90.39(6) . . ?
S1 Ru1 Cl2 173.67(6) . . ?
Cl2 Ru1 Cl1 88.66(6) . . ?
S2 Ru1 Cl1 89.96(6) . . ?
S2 Ru1 S3 94.37(7) . . ?
S2 Ru1 S1 97.64(7) . . ?
S2 Ru1 Cl2 88.69(6) . . ?
O4 Ru1 Cl1 86.83(15) . . ?
O4 Ru1 S3 88.69(15) . . ?
O4 Ru1 S1 86.19(13) . . ?
O4 Ru1 Cl2 87.48(13) . . ?
O4 Ru1 S2 175.07(14) . . ?
Cl3 Ru2 Cl4 88.61(6) . . ?
S8 Ru2 Cl3 89.50(6) . . ?
S8 Ru2 Cl4 175.85(7) . . ?
S6 Ru2 Cl3 173.07(7) . . ?
S6 Ru2 Cl4 91.12(6) . . ?
S6 Ru2 S8 90.30(6) . . ?
S7 Ru2 Cl3 89.28(6) . . ?
S7 Ru2 Cl4 88.92(6) . . ?
S7 Ru2 S8 94.75(6) . . ?
S7 Ru2 S6 97.64(6) . . ?
O5 Ru2 Cl3 87.42(13) . . ?
O5 Ru2 Cl4 87.11(15) . . ?
O5 Ru2 S8 89.12(15) . . ?
O5 Ru2 S6 85.66(13) . . ?
O5 Ru2 S7 174.89(14) . . ?
O4 S4 C7 103.4(3) . . ?
O4 S4 C8 102.5(3) . . ?
C7 S4 C8 99.0(3) . . ?
O3 S3 Ru1 115.3(2) . . ?
O3 S3 C5 106.3(3) . . ?
O3 S3 C6 106.7(3) . . ?
C5 S3 Ru1 114.8(3) . . ?
C5 S3 C6 97.5(4) . . ?
C6 S3 Ru1 114.4(3) . . ?
O1 S1 Ru1 118.9(2) . . ?
O1 S1 C2 106.0(3) . . ?
O1 S1 C1 105.1(4) . . ?
C2 S1 Ru1 110.8(2) . . ?
C1 S1 Ru1 115.0(3) . . ?
C1 S1 C2 98.8(4) . . ?
O5 S5 C10 102.5(3) . . ?
O5 S5 C9 103.6(3) . . ?
C9 S5 C10 99.1(4) . . ?
O8 S8 Ru2 115.1(2) . . ?
O8 S8 C15 106.0(3) . . ?
O8 S8 C16 107.1(4) . . ?
C15 S8 Ru2 114.5(3) . . ?
C15 S8 C16 98.5(3) . . ?
C16 S8 Ru2 114.0(3) . . ?
O6 S6 Ru2 119.81(19) . . ?
O6 S6 C11 106.0(3) . . ?
O6 S6 C12 105.6(4) . . ?
C11 S6 Ru2 109.6(2) . . ?
C12 S6 Ru2 114.7(3) . . ?
C12 S6 C11 98.7(3) . . ?
O7 S7 Ru2 119.2(2) . . ?
O7 S7 C13 106.4(4) . . ?
O7 S7 C14 105.4(3) . . ?
C13 S7 Ru2 114.0(2) . . ?
C13 S7 C14 98.4(4) . . ?
C14 S7 Ru2 111.1(3) . . ?
O2 S2 Ru1 118.6(2) . . ?
O2 S2 C4 105.4(3) . . ?
O2 S2 C3 105.7(4) . . ?
C4 S2 Ru1 111.0(3) . . ?
C4 S2 C3 98.4(4) . . ?
C3 S2 Ru1 115.3(3) . . ?
S5 O5 Ru2 118.2(3) . . ?
S4 O4 Ru1 118.1(2) . . ?


