# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2023_09_05_dt_mmu84-2_n_auto
_database_code_depnum_ccdc_archive 'CCDC 2362612'
loop_
_audit_author_name
_audit_author_address
'Damian Trzybinski'
;University of Warsaw
Poland
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2023-09-05
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H40 Cl2 N2 O Ru S2'
_chemical_formula_sum            'C41 H40 Cl2 N2 O Ru S2'
_chemical_formula_weight         812.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H41 Cl2 N2 O Ru'
_chemical_oxdiff_usercomment     '100 K, black block'
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 0.0000 0.0000 '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'
N N 0.0311 0.0180 '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 3.2960 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.31031(8)
_cell_length_b                   20.0084(2)
_cell_length_c                   44.3627(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7376.46(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13197
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.8910
_cell_measurement_theta_min      3.9750
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.525
_exptl_absorpt_coefficient_mu    6.104
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -10 8 0.0577
1 -11 -13 0.0548
-1 -6 -25 0.0435
-2 0 -26 0.0477
-2 12 6 0.0464
3 -3 23 0.0453
3 -2 -24 0.0502
-4 -7 6 0.0293
4 8 -3 0.0219
-4 -1 20 0.0452

_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.057
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.8732 -10.4109 7.7837 0.8933 0.3703 0.2549
1.1704 -11.2262 -13.0789 0.4416 0.1823 0.8785
-0.9743 -6.0598 -24.9479 -0.1962 -0.0823 0.9771
-2.3632 0.1870 -25.8858 -0.6415 -0.2668 0.7192
-1.9069 11.8177 6.2508 -0.6475 -0.2679 -0.7134
2.8130 -3.4255 23.3629 0.7992 0.3320 -0.5010
3.0302 -1.5357 -23.5758 0.2813 -0.6795 0.6776
-4.3874 -7.0966 5.7642 -0.3727 0.8980 0.2338
4.2612 7.8816 -2.5872 0.3583 -0.8631 -0.3560
-3.8317 -1.2591 20.0681 -0.3438 0.8298 -0.4396

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            24189
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.986
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -49.00   0.50    0.10    --    0.00 144.00 174.00   50
  2  ω     18.00  63.00   0.50    0.10    --    0.00  51.00 134.00   90
  3  ω    -43.00 -18.00   0.50    0.10    --    0.00 127.00   5.00   50
  4  ω    -85.00  -9.00   0.50    0.10    --    0.00 -77.00-120.00  152
  5  ω    -82.00 -57.00   0.50    0.50    --  -54.00 -51.00 -11.00   50
  6  ω    -84.00 -13.00   0.50    0.50    --  -54.00 127.00   5.00  142
  7  ω   -121.00 -77.00   0.50    0.50    --  -54.00-144.00 119.00   88
  8  ω   -106.00 -40.00   0.50    0.50    --  -54.00 -69.00 168.00  132
  9  ω     53.00  78.00   0.50    0.50    --   55.96  51.00 134.00   50
 10  ω     67.00 105.00   0.50    0.50    --   55.96 -99.00  60.00   76
 11  ω    122.00 148.00   0.50    3.00    --  111.93 -69.00 168.00   52
 12  ω    121.00 150.00   0.50    3.00    --  111.93 -51.00 -11.00   58
 13  ω     31.00  89.00   0.50    3.00    --  111.93 -69.00 168.00  116
 14  ω    101.00 126.00   0.50    3.00    --  111.93  69.00 -59.00   50
 15  ω     51.00 117.00   0.50    3.00    --  111.93 -51.00 -11.00  132
 16  ω     64.00  97.00   0.50    3.00    --  111.93 -94.00 -30.00   66
 17  ω     61.00  96.00   0.50    3.00    --  111.93 -94.00  60.00   70
 18  ω     93.00 178.00   0.50    3.00    --  111.93  45.00 -90.00  170
 19  ω     53.00 106.00   0.50    3.00    --  111.93 -94.00-120.00  106
 20  ω     80.00 105.00   0.50    3.00    --  111.93 -94.00   0.00   50
 21  ω     55.00  92.00   0.50    3.00    --  111.93 -94.00 120.00   74
 22  ω    116.00 141.00   0.50    3.00    --  111.93  51.00 134.00   50
;
_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      0.1554330000
_diffrn_orient_matrix_UB_12      -0.0351752000
_diffrn_orient_matrix_UB_13      0.0103378000
_diffrn_orient_matrix_UB_21      -0.1003518000
_diffrn_orient_matrix_UB_22      -0.0489729000
_diffrn_orient_matrix_UB_23      0.0191149000
_diffrn_orient_matrix_UB_31      -0.0114144000
_diffrn_orient_matrix_UB_32      -0.0478848000
_diffrn_orient_matrix_UB_33      -0.0270888000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5583
_reflns_number_total             6513
_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 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+8.6807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C15(H15), C17(H17), C22(H22), C24(H24), C25(H25), C26(H26),
 C27(H27), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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
C1 C 0.4216(3) 0.46391(14) 0.39770(6) 0.0194(6) Uani 1 1 d . . . . .
C2 C 0.6824(4) 0.50907(16) 0.39819(7) 0.0252(6) Uani 1 1 d . . . . .
H2A H 0.685272 0.558354 0.396290 0.030 Uiso 1 1 calc R U . . .
H2B H 0.787670 0.490406 0.391988 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6379(4) 0.48761(18) 0.42994(7) 0.0292(7) Uani 1 1 d . . . . .
H3A H 0.698643 0.447343 0.436152 0.035 Uiso 1 1 calc R U . . .
H3B H 0.657477 0.523905 0.444652 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3742(3) 0.45156(16) 0.45268(6) 0.0221(6) Uani 1 1 d . . . . .
C5 C 0.3613(4) 0.38305(16) 0.45878(7) 0.0244(6) Uani 1 1 d . . . . .
C6 C 0.2713(4) 0.36350(17) 0.48388(7) 0.0277(6) Uani 1 1 d . . . . .
H6 H 0.260848 0.317253 0.488319 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1967(4) 0.40992(18) 0.50252(7) 0.0288(7) Uani 1 1 d . . . . .
C8 C 0.2168(4) 0.47772(17) 0.49629(7) 0.0262(6) Uani 1 1 d . . . . .
H8 H 0.167652 0.509826 0.509106 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3067(4) 0.49943(17) 0.47184(7) 0.0247(6) Uani 1 1 d . . . . .
C10 C 0.4425(4) 0.33128(17) 0.43955(7) 0.0300(7) Uani 1 1 d . . . . .
H10A H 0.410264 0.337371 0.418481 0.045 Uiso 1 1 calc R U . . .
H10B H 0.410673 0.286593 0.446353 0.045 Uiso 1 1 calc R U . . .
H10C H 0.559463 0.336109 0.441281 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1005(4) 0.3874(2) 0.52948(8) 0.0378(8) Uani 1 1 d . . . . .
H11A H 0.026670 0.351632 0.523436 0.057 Uiso 1 1 calc R U . . .
H11B H 0.038712 0.425163 0.537450 0.057 Uiso 1 1 calc R U . . .
H11C H 0.173716 0.370696 0.545084 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3344(4) 0.57309(17) 0.46680(7) 0.0306(7) Uani 1 1 d . . . . .
H12A H 0.449215 0.583097 0.468958 0.046 Uiso 1 1 calc R U . . .
H12B H 0.273033 0.598784 0.481687 0.046 Uiso 1 1 calc R U . . .
H12C H 0.298766 0.585252 0.446461 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5650(3) 0.46515(16) 0.34901(7) 0.0213(6) Uani 1 1 d . . . . .
C14 C 0.5085(4) 0.50997(16) 0.32727(7) 0.0239(6) Uani 1 1 d . . . . .
C15 C 0.5224(4) 0.49098(18) 0.29708(7) 0.0293(7) Uani 1 1 d . . . . .
H15 H 0.480985 0.519743 0.281917 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5955(4) 0.43092(19) 0.28847(7) 0.0313(7) Uani 1 1 d . . . . .
C17 C 0.6580(4) 0.39021(17) 0.31092(8) 0.0285(7) Uani 1 1 d . . . . .
H17 H 0.711481 0.350102 0.305363 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6447(3) 0.40623(16) 0.34111(7) 0.0244(6) Uani 1 1 d . . . . .
C19 C 0.4386(4) 0.57653(17) 0.33553(7) 0.0289(7) Uani 1 1 d . . . . .
H19A H 0.322788 0.576465 0.331361 0.043 Uiso 1 1 calc R U . . .
H19B H 0.490748 0.611625 0.323621 0.043 Uiso 1 1 calc R U . . .
H19C H 0.456517 0.585016 0.357030 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6124(5) 0.4124(2) 0.25567(8) 0.0413(9) Uani 1 1 d . . . . .
H20A H 0.681653 0.445019 0.245526 0.062 Uiso 1 1 calc R U . . .
H20B H 0.506080 0.412189 0.246130 0.062 Uiso 1 1 calc R U . . .
H20C H 0.660594 0.367788 0.254037 0.062 Uiso 1 1 calc R U . . .
C21 C 0.7133(4) 0.36002(16) 0.36493(8) 0.0294(7) Uani 1 1 d . . . . .
H21A H 0.786851 0.385137 0.377965 0.044 Uiso 1 1 calc R U . . .
H21B H 0.772102 0.323518 0.355133 0.044 Uiso 1 1 calc R U . . .
H21C H 0.625518 0.341510 0.377075 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0909(3) 0.40782(14) 0.40869(6) 0.0196(5) Uani 1 1 d . . . . .
H22 H 0.047880 0.433774 0.424706 0.024 Uiso 1 1 calc R U . . .
C23 C 0.0694(3) 0.33544(15) 0.40838(7) 0.0216(6) Uani 1 1 d . . . . .
C24 C -0.0118(4) 0.29962(16) 0.43078(7) 0.0267(6) Uani 1 1 d . . . . .
H24 H -0.062567 0.322992 0.446822 0.032 Uiso 1 1 calc R U . . .
C25 C -0.0193(4) 0.23052(17) 0.42986(7) 0.0305(7) Uani 1 1 d . . . . .
H25 H -0.073703 0.206678 0.445316 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0536(4) 0.19593(16) 0.40612(8) 0.0312(7) Uani 1 1 d . . . . .
H26 H 0.047695 0.148535 0.405520 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1349(4) 0.23016(16) 0.38326(7) 0.0256(6) Uani 1 1 d . . . . .
H27 H 0.185257 0.206726 0.367199 0.031 Uiso 1 1 calc R U . . .
C28 C 0.1398(3) 0.29918(15) 0.38474(6) 0.0207(6) Uani 1 1 d . . . . .
C29 C 0.3114(3) 0.31020(16) 0.34015(7) 0.0246(6) Uani 1 1 d . . . . .
H29A H 0.388724 0.278687 0.349441 0.029 Uiso 1 1 calc R U . . .
H29B H 0.374630 0.345845 0.330187 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2169(3) 0.27316(15) 0.31630(6) 0.0217(6) Uani 1 1 d . . . . .
C31 C 0.0679(4) 0.29460(16) 0.30626(7) 0.0278(6) Uani 1 1 d . . . . .
H31 H 0.017487 0.332038 0.315455 0.033 Uiso 1 1 calc R U . . .
C32 C -0.0081(4) 0.26127(17) 0.28271(8) 0.0313(7) Uani 1 1 d . . . . .
H32 H -0.110782 0.275811 0.275960 0.038 Uiso 1 1 calc R U . . .
C33 C 0.0655(4) 0.20679(17) 0.26899(7) 0.0290(7) Uani 1 1 d . . . . .
H33 H 0.014374 0.184845 0.252590 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2121(4) 0.18476(16) 0.27918(7) 0.0282(7) Uani 1 1 d . . . . .
H34 H 0.261829 0.147138 0.270019 0.034 Uiso 1 1 calc R U . . .
C35 C 0.2880(4) 0.21754(16) 0.30293(7) 0.0266(6) Uani 1 1 d . . . . .
H35 H 0.388915 0.201857 0.310066 0.032 Uiso 1 1 calc R U . . .
C36 C -0.0102(4) 0.55005(15) 0.33719(7) 0.0233(6) Uani 1 1 d . . . . .
C37 C -0.0978(4) 0.58036(17) 0.31384(7) 0.0266(6) Uani 1 1 d . . . . .
C38 C -0.1786(4) 0.63992(17) 0.31732(8) 0.0303(7) Uani 1 1 d . . . . .
H38 H -0.240040 0.658075 0.301227 0.036 Uiso 1 1 calc R U . . .
C39 C -0.1688(4) 0.67285(16) 0.34467(8) 0.0281(7) Uani 1 1 d . . . . .
H39 H -0.227296 0.712967 0.347991 0.034 Uiso 1 1 calc R U . . .
C40 C -0.0722(4) 0.64637(15) 0.36713(7) 0.0246(6) Uani 1 1 d . . . . .
C41 C 0.0090(3) 0.58517(15) 0.36422(7) 0.0219(6) Uani 1 1 d . . . . .
Cl1 Cl -0.10068(10) 0.54318(4) 0.27832(2) 0.03200(17) Uani 1 1 d . . . . .
Cl2 Cl -0.05322(10) 0.69158(4) 0.40065(2) 0.03030(17) Uani 1 1 d . . . . .
N1 N 0.4638(3) 0.47313(14) 0.42689(6) 0.0237(5) Uani 1 1 d . . . . .
N2 N 0.5491(3) 0.47989(13) 0.38054(5) 0.0211(5) Uani 1 1 d . . . . .
O1 O 0.2158(2) 0.34028(10) 0.36395(4) 0.0214(4) Uani 1 1 d . . . . .
Ru1 Ru 0.20168(2) 0.44844(2) 0.37786(2) 0.01694(8) Uani 1 1 d . . . . .
S1 S 0.07400(8) 0.46967(4) 0.33333(2) 0.02187(15) Uani 1 1 d . . . . .
S2 S 0.13025(8) 0.55277(3) 0.39327(2) 0.02074(15) Uani 1 1 d . . . . .


_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
C1 N1 1.354(4) . ?
C1 N2 1.343(4) . ?
C1 Ru1 2.052(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.518(4) . ?
C2 N2 1.477(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 N1 1.482(4) . ?
C4 C5 1.401(4) . ?
C4 C9 1.398(4) . ?
C4 N1 1.431(4) . ?
C5 C6 1.397(4) . ?
C5 C10 1.502(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(5) . ?
C7 C8 1.394(5) . ?
C7 C11 1.508(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 C12 1.508(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.398(4) . ?
C13 C18 1.397(5) . ?
C13 N2 1.435(4) . ?
C14 C15 1.397(4) . ?
C14 C19 1.498(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(5) . ?
C16 C17 1.387(5) . ?
C16 C20 1.509(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(5) . ?
C18 C21 1.515(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.459(4) . ?
C22 Ru1 1.838(3) . ?
C23 C24 1.399(4) . ?
C23 C28 1.403(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 O1 1.388(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.512(4) . ?
C29 O1 1.452(3) . ?
C30 C31 1.385(4) . ?
C30 C35 1.392(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.404(4) . ?
C36 C41 1.399(4) . ?
C36 S1 1.762(3) . ?
C37 C38 1.377(5) . ?
C37 Cl1 1.743(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C40 C41 1.404(4) . ?
C40 Cl2 1.747(3) . ?
C41 S2 1.759(3) . ?
O1 Ru1 2.253(2) . ?
Ru1 S1 2.2819(7) . ?
Ru1 S2 2.2754(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
N1 C1 Ru1 131.4(2) . . ?
N2 C1 N1 107.8(3) . . ?
N2 C1 Ru1 119.7(2) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.5 . . ?
C3 C2 H2B 111.5 . . ?
N2 C2 H2A 111.5 . . ?
N2 C2 H2B 111.5 . . ?
N2 C2 C3 101.4(2) . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
N1 C3 C2 102.0(2) . . ?
N1 C3 H3A 111.4 . . ?
N1 C3 H3B 111.4 . . ?
C5 C4 N1 119.3(3) . . ?
C9 C4 C5 121.4(3) . . ?
C9 C4 N1 119.2(3) . . ?
C4 C5 C10 122.0(3) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C10 120.0(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.7(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.6(3) . . ?
C6 C7 C11 120.6(3) . . ?
C8 C7 C11 120.8(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C12 121.2(3) . . ?
C8 C9 C4 118.5(3) . . ?
C8 C9 C12 120.3(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 120.6(3) . . ?
C18 C13 C14 121.8(3) . . ?
C18 C13 N2 117.5(3) . . ?
C13 C14 C19 122.1(3) . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 C19 120.6(3) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.1(3) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C20 121.0(3) . . ?
C17 C16 C15 118.1(3) . . ?
C17 C16 C20 120.9(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C21 121.2(3) . . ?
C17 C18 C13 118.5(3) . . ?
C17 C18 C21 120.3(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22 120.2 . . ?
C23 C22 Ru1 119.5(2) . . ?
Ru1 C22 H22 120.2 . . ?
C24 C23 C22 124.1(3) . . ?
C24 C23 C28 117.9(3) . . ?
C28 C23 C22 118.0(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 118.0(3) . . ?
C28 C27 H27 121.0 . . ?
C27 C28 C23 122.6(3) . . ?
C27 C28 O1 125.0(3) . . ?
O1 C28 C23 112.3(3) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
O1 C29 H29A 108.4 . . ?
O1 C29 H29B 108.4 . . ?
O1 C29 C30 115.3(2) . . ?
C31 C30 C29 122.5(3) . . ?
C31 C30 C35 119.3(3) . . ?
C35 C30 C29 118.0(3) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 S1 121.9(2) . . ?
C41 C36 C37 118.3(3) . . ?
C41 C36 S1 119.8(2) . . ?
C36 C37 Cl1 119.3(3) . . ?
C38 C37 C36 123.0(3) . . ?
C38 C37 Cl1 117.7(3) . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.8(3) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.9(3) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C41 123.1(3) . . ?
C39 C40 Cl2 117.8(2) . . ?
C41 C40 Cl2 119.1(2) . . ?
C36 C41 C40 117.5(3) . . ?
C36 C41 S2 120.5(2) . . ?
C40 C41 S2 121.9(2) . . ?
C1 N1 C3 111.5(2) . . ?
C1 N1 C4 126.1(2) . . ?
C4 N1 C3 119.6(2) . . ?
C1 N2 C2 112.7(2) . . ?
C1 N2 C13 125.2(2) . . ?
C13 N2 C2 121.9(2) . . ?
C28 O1 C29 119.1(2) . . ?
C28 O1 Ru1 111.33(17) . . ?
C29 O1 Ru1 128.74(17) . . ?
C1 Ru1 O1 102.46(9) . . ?
C1 Ru1 S1 139.23(8) . . ?
C1 Ru1 S2 88.00(8) . . ?
C22 Ru1 C1 101.17(12) . . ?
C22 Ru1 O1 78.76(10) . . ?
C22 Ru1 S1 119.56(9) . . ?
C22 Ru1 S2 92.94(9) . . ?
O1 Ru1 S1 88.06(5) . . ?
O1 Ru1 S2 167.67(6) . . ?
S2 Ru1 S1 88.17(3) . . ?
C36 S1 Ru1 105.69(11) . . ?
C41 S2 Ru1 105.50(11) . . ?

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 C3 N1 C1 18.7(4) . . . . ?
C2 C3 N1 C4 -179.3(3) . . . . ?
C3 C2 N2 C1 17.8(3) . . . . ?
C3 C2 N2 C13 -156.6(3) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C5 C4 C9 C8 -4.1(4) . . . . ?
C5 C4 C9 C12 174.1(3) . . . . ?
C5 C4 N1 C1 68.7(4) . . . . ?
C5 C4 N1 C3 -90.5(4) . . . . ?
C5 C6 C7 C8 -1.8(5) . . . . ?
C5 C6 C7 C11 -179.9(3) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C7 C8 C9 C4 1.9(4) . . . . ?
C7 C8 C9 C12 -176.3(3) . . . . ?
C9 C4 C5 C6 3.3(4) . . . . ?
C9 C4 C5 C10 -175.8(3) . . . . ?
C9 C4 N1 C1 -113.7(3) . . . . ?
C9 C4 N1 C3 87.1(4) . . . . ?
C10 C5 C6 C7 178.9(3) . . . . ?
C11 C7 C8 C9 179.1(3) . . . . ?
C13 C14 C15 C16 -2.5(5) . . . . ?
C14 C13 C18 C17 -4.3(4) . . . . ?
C14 C13 C18 C21 176.6(3) . . . . ?
C14 C13 N2 C1 88.8(4) . . . . ?
C14 C13 N2 C2 -97.5(3) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C14 C15 C16 C20 -178.6(3) . . . . ?
C15 C16 C17 C18 2.3(5) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C16 C17 C18 C21 179.5(3) . . . . ?
C18 C13 C14 C15 5.3(4) . . . . ?
C18 C13 C14 C19 -173.4(3) . . . . ?
C18 C13 N2 C1 -93.9(4) . . . . ?
C18 C13 N2 C2 79.8(4) . . . . ?
C19 C14 C15 C16 176.2(3) . . . . ?
C20 C16 C17 C18 179.7(3) . . . . ?
C22 C23 C24 C25 -176.2(3) . . . . ?
C22 C23 C28 C27 176.1(3) . . . . ?
C22 C23 C28 O1 -2.6(4) . . . . ?
C23 C22 Ru1 C1 -101.3(2) . . . . ?
C23 C22 Ru1 O1 -0.6(2) . . . . ?
C23 C22 Ru1 S1 80.6(2) . . . . ?
C23 C22 Ru1 S2 170.2(2) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C23 C28 O1 C29 172.5(2) . . . . ?
C23 C28 O1 Ru1 2.0(3) . . . . ?
C24 C23 C28 C27 -1.6(4) . . . . ?
C24 C23 C28 O1 179.7(2) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C26 C27 C28 C23 1.2(4) . . . . ?
C26 C27 C28 O1 179.8(3) . . . . ?
C27 C28 O1 C29 -6.2(4) . . . . ?
C27 C28 O1 Ru1 -176.7(2) . . . . ?
C28 C23 C24 C25 1.3(4) . . . . ?
C29 C30 C31 C32 175.3(3) . . . . ?
C29 C30 C35 C34 -174.8(3) . . . . ?
C30 C29 O1 C28 70.0(3) . . . . ?
C30 C29 O1 Ru1 -121.4(2) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C31 C30 C35 C34 1.7(5) . . . . ?
C31 C32 C33 C34 1.5(5) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C33 C34 C35 C30 -0.7(5) . . . . ?
C35 C30 C31 C32 -1.1(5) . . . . ?
C36 C37 C38 C39 2.4(5) . . . . ?
C36 C41 S2 Ru1 -6.6(3) . . . . ?
C37 C36 C41 C40 5.2(4) . . . . ?
C37 C36 C41 S2 -175.1(2) . . . . ?
C37 C36 S1 Ru1 179.5(2) . . . . ?
C37 C38 C39 C40 2.9(5) . . . . ?
C38 C39 C40 C41 -4.1(5) . . . . ?
C38 C39 C40 Cl2 176.4(2) . . . . ?
C39 C40 C41 C36 0.0(4) . . . . ?
C39 C40 C41 S2 -179.7(2) . . . . ?
C40 C41 S2 Ru1 173.1(2) . . . . ?
C41 C36 C37 C38 -6.6(5) . . . . ?
C41 C36 C37 Cl1 171.3(2) . . . . ?
C41 C36 S1 Ru1 -0.9(3) . . . . ?
Cl1 C37 C38 C39 -175.5(2) . . . . ?
Cl2 C40 C41 C36 179.4(2) . . . . ?
Cl2 C40 C41 S2 -0.3(4) . . . . ?
N1 C1 N2 C2 -6.7(3) . . . . ?
N1 C1 N2 C13 167.5(3) . . . . ?
N1 C4 C5 C6 -179.2(3) . . . . ?
N1 C4 C5 C10 1.7(4) . . . . ?
N1 C4 C9 C8 178.3(3) . . . . ?
N1 C4 C9 C12 -3.4(4) . . . . ?
N2 C1 N1 C3 -8.2(4) . . . . ?
N2 C1 N1 C4 -168.8(3) . . . . ?
N2 C2 C3 N1 -20.3(3) . . . . ?
N2 C13 C14 C15 -177.5(3) . . . . ?
N2 C13 C14 C19 3.8(4) . . . . ?
N2 C13 C18 C17 178.4(3) . . . . ?
N2 C13 C18 C21 -0.7(4) . . . . ?
O1 C29 C30 C31 36.3(4) . . . . ?
O1 C29 C30 C35 -147.4(3) . . . . ?
Ru1 C1 N1 C3 -175.6(2) . . . . ?
Ru1 C1 N1 C4 23.8(5) . . . . ?
Ru1 C1 N2 C2 162.4(2) . . . . ?
Ru1 C1 N2 C13 -23.3(4) . . . . ?
Ru1 C22 C23 C24 179.6(2) . . . . ?
Ru1 C22 C23 C28 2.1(4) . . . . ?
S1 C36 C37 C38 173.1(3) . . . . ?
S1 C36 C37 Cl1 -9.0(4) . . . . ?
S1 C36 C41 C40 -174.5(2) . . . . ?
S1 C36 C41 S2 5.2(3) . . . . ?

_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 1.256
_oxdiff_exptl_absorpt_empirical_full_min 0.779
