#------------------------------------------------------------------------------
#$Date: 2023-10-05 01:53:39 +0300 (Thu, 05 Oct 2023) $
#$Revision: 286661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714111.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714111
loop_
_publ_author_name
'Singh, Rahul Kumar'
'Yadav, Dibya'
'Misra, Shilpi'
'Singh, Amrendra Kumar'
_publ_section_title
;
 Role of Ancillary Ligands in Selectivity Towards Acceptorless
 Dehydrogenation versus Dehydrogenative Coupling of Alcohols and Amines
 Catalyzed by Cationic Ruthenium(II)-CNC Pincer Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03149G
_journal_year                    2023
_chemical_formula_moiety         'C21 H33 Cl N5 O2 Ru S2, Cl, 3(H2 O)'
_chemical_formula_sum            'C21 H39 Cl2 N5 O5 Ru S2'
_chemical_formula_weight         677.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-09-28
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-03 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.679(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3804(2)
_cell_length_b                   11.0157(2)
_cell_length_c                   24.3528(4)
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9160
_cell_measurement_theta_min      4.5210
_cell_volume                     3032.22(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -48.00   1.00   10.00    --    0.00 161.00-157.00   25
  2  ω    -49.00   5.00   1.00   10.00    --    0.00 117.00  50.00   54
  3  ω     91.00 117.00   1.00   10.00    --   54.00 161.00-157.00   26
  4  ω     86.00 111.00   1.00   10.00    --   54.00-161.00 172.00   25
  5  ω     37.00  62.00   1.00   10.00    --   54.00-117.00 -36.00   25
  6  ω     92.00 117.00   1.00   10.00    --  108.00 161.00-157.00   25
  7  ω     99.00 125.00   1.00   10.00    --  108.00 117.00  50.00   26
  8  ω     72.00 138.00   1.00   10.00    --  108.00-161.00 172.00   66
  9  ω     36.00 113.00   1.00   10.00    --  108.00-117.00 -36.00   77
 10  ω     -5.00  62.00   1.00   10.00    --    0.00  57.00 -90.00   67
 11  ω     37.00  63.00   1.00   10.00    --    0.00  57.00-180.00   26
 12  ω     40.00 116.00   1.00   10.00    --   54.00  57.00   0.00   76
 13  ω      3.00  96.00   1.00   10.00    --   54.00 -99.00 -60.00   93
 14  ω     73.00  98.00   1.00   10.00    --   54.00  77.00-150.00   25
 15  ω     30.00 119.00   1.00   10.00    --   54.00  38.00  90.00   89
 16  ω     89.00 137.00   1.00   10.00    --  108.00 -77.00 -60.00   48
 17  ω     39.00  65.00   1.00   10.00    --  108.00 -77.00 -60.00   26
 18  ω     85.00 147.00   1.00   10.00    --  108.00 178.00 -30.00   62
 19  ω     36.00  78.00   1.00   10.00    --  108.00-111.00-150.00   42
 20  ω     86.00 170.00   1.00   10.00    --  108.00  63.00  90.00   84
 21  ω     86.00 178.00   1.00   10.00    --  108.00  50.00-150.00   92
 22  ω     49.00 116.00   1.00   10.00    --  108.00 -50.00  90.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13368
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         3.655
_exptl_absorpt_coefficient_mu    7.416
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.419
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1911P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.2488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4783
_reflns_number_total             5531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03149g2.cif
_cod_data_source_block           aks171a8
_cod_database_code               7714111
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.349
_shelx_estimated_absorpt_t_min   0.207
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O3S(H3SA,H3SB), O2S(H2SA,H2SB), O1S(H1SA,H1SB)
2.b Ternary CH refined with riding coordinates:
 C15(H15), C12(H12)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C3(H3), C10(H10), C6(H6), C5(H5), C7(H7)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C20(H20A,
 H20B,H20C)
;
_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
- B-factor correction
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.65899(4) 0.64529(3) 0.35595(2) 0.0671(3) Uani 1 1 d . . . . .
Cl1 Cl 0.67587(15) 0.83918(12) 0.30997(7) 0.0805(4) Uani 1 1 d . . . . .
S1 S 0.55403(13) 0.57661(12) 0.27577(6) 0.0739(4) Uani 1 1 d . . . . .
S2 S 0.75234(13) 0.71538(13) 0.43941(6) 0.0770(4) Uani 1 1 d . . . . .
Cl2 Cl 1.00870(17) 0.10674(16) 0.42006(7) 0.0932(5) Uani 1 1 d . . . . .
O1 O 0.5047(5) 0.4525(4) 0.2788(2) 0.0942(13) Uani 1 1 d . . . . .
O2 O 0.6853(5) 0.6923(6) 0.4873(2) 0.1080(16) Uani 1 1 d . . . . .
N4 N 0.8201(5) 0.4420(4) 0.3605(2) 0.0759(11) Uani 1 1 d . . . . .
N1 N 0.6429(4) 0.4824(4) 0.39014(19) 0.0730(10) Uani 1 1 d . . . . .
N2 N 0.4677(4) 0.5542(4) 0.4116(2) 0.0759(11) Uani 1 1 d . . . . .
N3 N 0.4131(4) 0.7384(4) 0.3969(2) 0.0748(11) Uani 1 1 d . . . . .
N5 N 0.9137(5) 0.5698(4) 0.3158(2) 0.0759(11) Uani 1 1 d . . . . .
C11 C 0.8100(5) 0.5578(5) 0.3381(2) 0.0710(12) Uani 1 1 d . . . . .
O3S O 1.1302(7) 0.8628(5) 0.4713(3) 0.119(2) Uani 1 1 d G . . . .
H3SA H 1.095990 0.925028 0.456189 0.178 Uiso 1 1 d G U . . .
H3SB H 1.102857 0.856948 0.502252 0.178 Uiso 1 1 d G U . . .
C4 C 0.5440(5) 0.4544(5) 0.4129(2) 0.0735(12) Uani 1 1 d . . . . .
C1 C 0.5009(5) 0.6622(5) 0.3890(2) 0.0704(12) Uani 1 1 d . . . . .
O2S O 0.7602(8) 0.7558(9) 0.6024(3) 0.143(3) Uani 1 1 d G . . . .
H2SA H 0.829677 0.775903 0.596472 0.215 Uiso 1 1 d G U . . .
H2SB H 0.715949 0.751732 0.571849 0.215 Uiso 1 1 d G U . . .
C15 C 0.4160(6) 0.8698(5) 0.3827(3) 0.0807(15) Uani 1 1 d . . . . .
H15 H 0.484102 0.883759 0.362276 0.097 Uiso 1 1 calc R U . . .
C2 C 0.3264(6) 0.6820(7) 0.4242(3) 0.0850(15) Uani 1 1 d . . . . .
H2 H 0.258022 0.718022 0.434071 0.102 Uiso 1 1 calc R U . . .
O1S O 0.2618(6) 0.3986(9) 0.3052(3) 0.135(2) Uani 1 1 d G . . . .
H1SA H 0.253897 0.360587 0.334916 0.202 Uiso 1 1 d G U . . .
H1SB H 0.334523 0.390763 0.301080 0.202 Uiso 1 1 d G U . . .
C9 C 0.9276(6) 0.3878(6) 0.3539(3) 0.0836(15) Uani 1 1 d . . . . .
H9 H 0.953231 0.311384 0.366303 0.100 Uiso 1 1 calc R U . . .
C3 C 0.3598(6) 0.5671(6) 0.4334(3) 0.0814(14) Uani 1 1 d . . . . .
H3 H 0.319547 0.507569 0.450818 0.098 Uiso 1 1 calc R U . . .
C10 C 0.9869(6) 0.4674(6) 0.3262(3) 0.0828(14) Uani 1 1 d . . . . .
H10 H 1.062249 0.457102 0.315709 0.099 Uiso 1 1 calc R U . . .
C6 C 0.6177(7) 0.2566(6) 0.4333(3) 0.0906(17) Uani 1 1 d . . . . .
H6 H 0.610092 0.180855 0.449351 0.109 Uiso 1 1 calc R U . . .
C12 C 0.9470(6) 0.6784(6) 0.2856(3) 0.0780(13) Uani 1 1 d . . . . .
H12 H 0.877840 0.731914 0.279749 0.094 Uiso 1 1 calc R U . . .
C5 C 0.5275(7) 0.3418(6) 0.4349(3) 0.0852(16) Uani 1 1 d . . . . .
H5 H 0.458762 0.322979 0.450285 0.102 Uiso 1 1 calc R U . . .
C8 C 0.7262(5) 0.3971(5) 0.3874(2) 0.0717(12) Uani 1 1 d . . . . .
C7 C 0.7176(6) 0.2818(6) 0.4085(3) 0.0830(15) Uani 1 1 d . . . . .
H7 H 0.776379 0.223992 0.406141 0.100 Uiso 1 1 calc R U . . .
C19 C 0.4320(7) 0.6726(7) 0.2510(3) 0.0930(18) Uani 1 1 d . . . . .
H19A H 0.406088 0.653394 0.213038 0.139 Uiso 1 1 calc R U . . .
H19B H 0.456437 0.755975 0.253785 0.139 Uiso 1 1 calc R U . . .
H19C H 0.368098 0.659746 0.272818 0.139 Uiso 1 1 calc R U . . .
C16 C 0.3058(6) 0.9107(6) 0.3466(3) 0.0922(17) Uani 1 1 d . . . . .
H16A H 0.296268 0.863287 0.313323 0.138 Uiso 1 1 calc R U . . .
H16B H 0.313207 0.994871 0.337470 0.138 Uiso 1 1 calc R U . . .
H16C H 0.238128 0.899757 0.366231 0.138 Uiso 1 1 calc R U . . .
C17 C 0.4350(8) 0.9429(7) 0.4367(3) 0.101(2) Uani 1 1 d . . . . .
H17A H 0.365190 0.938399 0.455241 0.151 Uiso 1 1 calc R U . . .
H17B H 0.450868 1.026171 0.428494 0.151 Uiso 1 1 calc R U . . .
H17C H 0.500970 0.909901 0.460149 0.151 Uiso 1 1 calc R U . . .
C18 C 0.6376(7) 0.5825(7) 0.2185(3) 0.0921(17) Uani 1 1 d . . . . .
H18A H 0.698394 0.521604 0.222749 0.138 Uiso 1 1 calc R U . . .
H18B H 0.673220 0.661177 0.216751 0.138 Uiso 1 1 calc R U . . .
H18C H 0.586393 0.567744 0.184945 0.138 Uiso 1 1 calc R U . . .
C21 C 0.7917(9) 0.8701(6) 0.4400(4) 0.107(2) Uani 1 1 d . . . . .
H21A H 0.721315 0.918906 0.435211 0.160 Uiso 1 1 calc R U . . .
H21B H 0.838326 0.886051 0.410369 0.160 Uiso 1 1 calc R U . . .
H21C H 0.836746 0.889678 0.474632 0.160 Uiso 1 1 calc R U . . .
C13 C 0.9818(11) 0.6432(7) 0.2292(4) 0.114(3) Uani 1 1 d . . . . .
H13A H 1.045515 0.585583 0.233929 0.171 Uiso 1 1 calc R U . . .
H13B H 1.006797 0.714176 0.210907 0.171 Uiso 1 1 calc R U . . .
H13C H 0.915079 0.607469 0.207327 0.171 Uiso 1 1 calc R U . . .
C14 C 1.0444(8) 0.7460(8) 0.3196(3) 0.111(2) Uani 1 1 d . . . . .
H14A H 1.023906 0.756868 0.356442 0.167 Uiso 1 1 calc R U . . .
H14B H 1.055025 0.823822 0.303196 0.167 Uiso 1 1 calc R U . . .
H14C H 1.116560 0.700338 0.320972 0.167 Uiso 1 1 calc R U . . .
C20 C 0.8952(7) 0.6504(8) 0.4596(4) 0.104(2) Uani 1 1 d . . . . .
H20A H 0.923377 0.675986 0.496456 0.155 Uiso 1 1 calc R U . . .
H20B H 0.949326 0.677045 0.434631 0.155 Uiso 1 1 calc R U . . .
H20C H 0.889395 0.563522 0.458453 0.155 Uiso 1 1 calc R U . . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1357
0 0 1 0.1147
-1 0 0 0.1119
1 0 0 0.0928
0 -1 0 0.1191
0 1 0 0.1490
-1 -1 -1 0.0946
1 1 1 0.1086
0 -1 1 0.1238
0 1 -1 0.1718
-1 -1 1 0.0939
1 1 -1 0.1423
1 -1 0 0.1166
-1 1 0 0.1334
0 -1 -1 0.1130
0 1 1 0.1328
-1 1 -1 0.1316
1 -1 1 0.1119
-1 0 -1 0.0897
1 0 1 0.0932
1 -1 -1 0.1261
-1 1 1 0.1349
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 Cl1 87.65(5) . . ?
S1 Ru1 S2 175.98(6) . . ?
S2 Ru1 Cl1 93.36(5) . . ?
N1 Ru1 Cl1 177.23(14) . . ?
N1 Ru1 S1 89.69(14) . . ?
N1 Ru1 S2 89.35(14) . . ?
N1 Ru1 C11 77.7(2) . . ?
N1 Ru1 C1 78.0(2) . . ?
C11 Ru1 Cl1 101.60(15) . . ?
C11 Ru1 S1 91.74(15) . . ?
C11 Ru1 S2 91.87(15) . . ?
C11 Ru1 C1 155.7(2) . . ?
C1 Ru1 Cl1 102.67(16) . . ?
C1 Ru1 S1 88.29(16) . . ?
C1 Ru1 S2 87.69(16) . . ?
O1 S1 Ru1 115.1(2) . . ?
O1 S1 C19 106.1(3) . . ?
O1 S1 C18 108.2(3) . . ?
C19 S1 Ru1 113.5(2) . . ?
C18 S1 Ru1 112.5(3) . . ?
C18 S1 C19 100.3(4) . . ?
O2 S2 Ru1 114.0(2) . . ?
O2 S2 C21 108.2(4) . . ?
O2 S2 C20 104.4(4) . . ?
C21 S2 Ru1 114.8(3) . . ?
C21 S2 C20 99.4(4) . . ?
C20 S2 Ru1 114.6(3) . . ?
C11 N4 C8 118.3(5) . . ?
C9 N4 C11 112.5(5) . . ?
C9 N4 C8 129.2(5) . . ?
C4 N1 Ru1 120.0(4) . . ?
C8 N1 Ru1 120.6(4) . . ?
C8 N1 C4 119.3(5) . . ?
C4 N2 C3 129.9(5) . . ?
C1 N2 C4 119.1(5) . . ?
C1 N2 C3 110.9(5) . . ?
C1 N3 C15 122.6(5) . . ?
C1 N3 C2 111.8(5) . . ?
C2 N3 C15 125.4(6) . . ?
C11 N5 C10 111.9(5) . . ?
C11 N5 C12 124.2(5) . . ?
C10 N5 C12 123.9(5) . . ?
N4 C11 Ru1 112.3(4) . . ?
N5 C11 Ru1 145.3(4) . . ?
N5 C11 N4 102.1(5) . . ?
H3SA O3S H3SB 104.4 . . ?
N1 C4 N2 110.9(5) . . ?
N1 C4 C5 121.7(6) . . ?
C5 C4 N2 127.3(6) . . ?
N2 C1 Ru1 111.7(4) . . ?
N3 C1 Ru1 144.5(4) . . ?
N3 C1 N2 103.8(5) . . ?
H2SA O2S H2SB 109.4 . . ?
N3 C15 H15 108.1 . . ?
N3 C15 C16 112.6(5) . . ?
N3 C15 C17 108.3(6) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 111.5(6) . . ?
C17 C15 H15 108.1 . . ?
N3 C2 H2 126.3 . . ?
C3 C2 N3 107.4(6) . . ?
C3 C2 H2 126.3 . . ?
H1SA O1S H1SB 104.6 . . ?
N4 C9 H9 126.9 . . ?
C10 C9 N4 106.3(5) . . ?
C10 C9 H9 126.9 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.1(5) . . ?
C2 C3 H3 126.9 . . ?
N5 C10 H10 126.5 . . ?
C9 C10 N5 107.0(6) . . ?
C9 C10 H10 126.5 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.7(6) . . ?
N5 C12 H12 108.1 . . ?
N5 C12 C13 110.6(5) . . ?
N5 C12 C14 110.0(5) . . ?
C13 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C14 C12 C13 111.8(7) . . ?
C4 C5 C6 117.6(6) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
N1 C8 N4 110.9(5) . . ?
N1 C8 C7 123.1(6) . . ?
C7 C8 N4 126.0(6) . . ?
C6 C7 C8 116.6(6) . . ?
C6 C7 H7 121.7 . . ?
C8 C7 H7 121.7 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 2.4296(13) . ?
Ru1 S1 2.2954(14) . ?
Ru1 S2 2.3138(14) . ?
Ru1 N1 1.995(5) . ?
Ru1 C11 2.061(6) . ?
Ru1 C1 2.062(6) . ?
S1 O1 1.483(5) . ?
S1 C19 1.793(7) . ?
S1 C18 1.780(7) . ?
S2 O2 1.488(5) . ?
S2 C21 1.762(7) . ?
S2 C20 1.792(8) . ?
N4 C11 1.388(7) . ?
N4 C9 1.386(9) . ?
N4 C8 1.406(8) . ?
N1 C4 1.347(8) . ?
N1 C8 1.342(8) . ?
N2 C4 1.399(8) . ?
N2 C1 1.384(7) . ?
N2 C3 1.400(8) . ?
N3 C1 1.337(8) . ?
N3 C15 1.489(8) . ?
N3 C2 1.397(8) . ?
N5 C11 1.360(8) . ?
N5 C10 1.407(8) . ?
N5 C12 1.478(8) . ?
O3S H3SA 0.8497 . ?
O3S H3SB 0.8512 . ?
C4 C5 1.372(8) . ?
O2S H2SA 0.8500 . ?
O2S H2SB 0.8499 . ?
C15 H15 0.9800 . ?
C15 C16 1.513(10) . ?
C15 C17 1.537(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.333(10) . ?
O1S H1SA 0.8495 . ?
O1S H1SB 0.8499 . ?
C9 H9 0.9300 . ?
C9 C10 1.337(9) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.394(10) . ?
C6 C7 1.376(10) . ?
C12 H12 0.9800 . ?
C12 C13 1.523(11) . ?
C12 C14 1.502(10) . ?
C5 H5 0.9300 . ?
C8 C7 1.378(8) . ?
C7 H7 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C4 N2 -4.1(6) . . . . ?
Ru1 N1 C4 C5 177.4(5) . . . . ?
Ru1 N1 C8 N4 2.3(6) . . . . ?
Ru1 N1 C8 C7 -177.6(5) . . . . ?
N4 C9 C10 N5 -0.4(8) . . . . ?
N4 C8 C7 C6 -180.0(6) . . . . ?
N1 C4 C5 C6 0.4(10) . . . . ?
N1 C8 C7 C6 0.0(9) . . . . ?
N2 C4 C5 C6 -177.8(6) . . . . ?
N3 C2 C3 N2 0.1(7) . . . . ?
C11 N4 C9 C10 -1.1(8) . . . . ?
C11 N4 C8 N1 -4.8(7) . . . . ?
C11 N4 C8 C7 175.2(6) . . . . ?
C11 N5 C10 C9 1.8(7) . . . . ?
C11 N5 C12 C13 -126.9(8) . . . . ?
C11 N5 C12 C14 109.2(7) . . . . ?
C4 N1 C8 N4 177.7(5) . . . . ?
C4 N1 C8 C7 -2.2(8) . . . . ?
C4 N2 C1 Ru1 4.0(6) . . . . ?
C4 N2 C1 N3 -176.8(5) . . . . ?
C4 N2 C3 C2 176.1(6) . . . . ?
C1 N2 C4 N1 -0.2(7) . . . . ?
C1 N2 C4 C5 178.1(6) . . . . ?
C1 N2 C3 C2 0.2(7) . . . . ?
C1 N3 C15 C16 128.0(6) . . . . ?
C1 N3 C15 C17 -108.2(7) . . . . ?
C1 N3 C2 C3 -0.4(7) . . . . ?
C15 N3 C1 Ru1 -6.3(10) . . . . ?
C15 N3 C1 N2 175.1(5) . . . . ?
C15 N3 C2 C3 -174.9(6) . . . . ?
C2 N3 C1 Ru1 179.1(6) . . . . ?
C2 N3 C1 N2 0.5(6) . . . . ?
C2 N3 C15 C16 -58.1(8) . . . . ?
C2 N3 C15 C17 65.7(8) . . . . ?
C9 N4 C11 Ru1 -173.3(4) . . . . ?
C9 N4 C11 N5 2.1(6) . . . . ?
C9 N4 C8 N1 173.2(6) . . . . ?
C9 N4 C8 C7 -6.9(10) . . . . ?
C3 N2 C4 N1 -175.9(6) . . . . ?
C3 N2 C4 C5 2.4(10) . . . . ?
C3 N2 C1 Ru1 -179.5(4) . . . . ?
C3 N2 C1 N3 -0.4(6) . . . . ?
C10 N5 C11 Ru1 170.2(6) . . . . ?
C10 N5 C11 N4 -2.4(6) . . . . ?
C10 N5 C12 C13 54.6(9) . . . . ?
C10 N5 C12 C14 -69.3(8) . . . . ?
C12 N5 C11 Ru1 -8.4(10) . . . . ?
C12 N5 C11 N4 179.0(5) . . . . ?
C12 N5 C10 C9 -179.6(6) . . . . ?
C5 C6 C7 C8 2.6(10) . . . . ?
C8 N4 C11 Ru1 5.0(6) . . . . ?
C8 N4 C11 N5 -179.6(5) . . . . ?
C8 N4 C9 C10 -179.2(6) . . . . ?
C8 N1 C4 N2 -179.5(5) . . . . ?
C8 N1 C4 C5 2.0(8) . . . . ?
C7 C6 C5 C4 -2.8(10) . . . . ?
