#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:52:41 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717546.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_7717546
loop_
_publ_author_name
'Risi, Matthew C.'
'Stjärnhage, Julia'
'Henderson, William'
'Lane, Joseph R.'
'Hartinger, Christian G.'
'Saunders, Graham C.'
_publ_section_title
;
 The coordination chemistry and anticancer activity of
 organo-ruthenium(II), -iridium(III) and -rhodium(III) complexes with
 sulfonyl-substituted thiourea ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              539
_journal_page_last               549
_journal_paper_doi               10.1039/d4dt02733g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C19 H25 Cl N2 O2 Ru S2'
_chemical_formula_sum            'C19 H25 Cl N2 O2 Ru S2'
_chemical_formula_weight         514.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-10-25 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.603(2)
_cell_angle_beta                 92.669(2)
_cell_angle_gamma                100.473(2)
_cell_formula_units_Z            2
_cell_length_a                   7.10950(10)
_cell_length_b                   10.2048(2)
_cell_length_c                   14.9475(3)
_cell_measurement_reflns_used    19737
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      73.8190
_cell_measurement_theta_min      3.0350
_cell_volume                     1031.94(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9749
_diffrn_measured_fraction_theta_max 0.9749
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  98.00   0.50    0.10    --   47.23  19.00 -30.00  150
  2  ω     79.00 130.00   0.50    0.10    --   47.23   7.00-134.00  102
  3  ω     29.00  56.00   0.50    0.10    --   47.23   7.00-134.00   54
  4  ω     27.00  59.00   0.50    0.10    --   47.23  57.00 -90.00   64
  5  ω    -18.00  24.00   0.50    0.10    --   47.23  -7.00  49.00   84
  6  ω     40.00  67.00   0.50    0.20    --  100.91 -77.00  60.00   54
  7  ω     74.00 102.00   0.50    0.20    --  100.91 -77.00 150.00   56
  8  ω     30.00  65.00   0.50    0.20    --  100.91 -77.00 150.00   70
  9  ω     74.00 104.00   0.50    0.20    --  100.91 -77.00  60.00   60
 10  ω     34.00  84.00   0.50    0.20    --  100.91 -77.00 -90.00  100
 11  ω     28.00  69.00   0.50    0.20    --  100.91 -61.00 -90.00   82
 12  ω     74.00 105.00   0.50    0.20    --  100.91 -77.00-180.00   62
 13  ω     26.00  69.00   0.50    0.20    --  100.91 -77.00-180.00   86
 14  ω     28.00  53.00   0.50    0.20    --  100.91 -61.00-150.00   50
 15  ω     24.00  49.00   0.50    0.20    --  100.91 -45.00-150.00   50
 16  ω      6.00  43.00   0.50    0.10    --   47.23 -38.00 -60.00   74
 17  ω     24.00  49.00   0.50    0.20    --  100.91 -45.00 150.00   50
 18  ω     20.00  83.00   0.50    0.20    --  100.91   0.00  30.00  126
 19  ω     34.00  60.00   0.50    0.10    --   62.00  80.00 -59.26   52
 20  ω     46.00  72.00   0.50    0.10    --   74.00  80.00  51.61   52
 21  ω     44.00  70.00   0.50    0.10    --   70.00  79.00 129.50   52
 22  ω     38.00  72.00   0.50    0.10    --   66.00  80.00 103.28   68
 23  ω     30.00  62.00   0.50    0.10    --   58.00  79.00  57.30   64
 24  ω     34.00  65.00   0.50    0.10    --   58.00  78.00   7.64   62
 25  ω     74.00 172.00   0.50    0.20    --  100.91  77.00  60.00  196
 26  ω     76.00 147.00   0.50    0.20    --  100.91  77.00-150.00  142
 27  ω     36.00  62.00   0.50    0.10    --   62.00  77.00-178.82   52
 28  ω     41.00  67.00   0.50    0.10    --   66.00  76.00-163.31   52
 29  ω     32.00  57.00   0.50    0.10    --   58.00  77.00 -99.05   50
 30  ω     83.00 121.00   0.50    0.20    --  100.91  61.00-150.00   76
 31  ω     32.00  58.00   0.50    0.20    --  100.91   7.00-134.00   52
 32  ω    125.00 176.00   0.50    0.20    --  100.91   7.00-134.00  102
 33  ω     91.00 143.00   0.50    0.20    --  100.91  61.00  60.00  104
 34  ω     79.00 138.00   0.50    0.20    --  100.91  61.00 120.00  118
 35  ω     87.00 169.00   0.50    0.20    --  100.91   0.00  30.00  164
 36  ω      8.00  33.00   0.50    0.10    --   42.00  93.00  -4.77   50
 37  ω     13.00  38.00   0.50    0.10    --   46.00  91.00 -65.02   50
 38  ω     16.00  41.00   0.50    0.10    --   50.00  92.00-145.62   50
 39  ω     16.00  41.00   0.50    0.10    --   50.00  92.00 -46.77   50
 40  ω     17.00  42.00   0.50    0.10    --   50.00  90.00  -9.29   50
 41  ω     17.00  42.00   0.50    0.10    --   50.00  90.00  81.68   50
 42  ω     13.00  38.00   0.50    0.10    --   46.00  91.00 156.24   50
 43  ω     17.00  42.00   0.50    0.10    --   50.00  90.00 165.76   50
 44  ω    -57.00 -26.00   0.50    0.10    --  -47.23 -60.00 -77.25   62
 45  ω    -54.00 -26.00   0.50    0.10    --  -47.23 -38.00 -60.00   56
 46  ω    -87.00 -60.00   0.50    0.10    --  -47.23 -38.00 -60.00   54
 47  ω   -127.00 -71.00   0.50    0.10    --  -47.23  -7.00  49.00  112
 48  ω    -66.00  -7.00   0.50    0.10    --  -47.23  -7.00  49.00  118
 49  ω    -19.00   7.00   0.50    0.10    --  -47.23   7.00-134.00   52
 50  ω    -53.00 -26.00   0.50    0.10    --  -47.23 -57.00  90.00   54
 51  ω    -61.00 -26.00   0.50    0.10    --  -47.23 -57.00 150.00   70
 52  ω   -120.00 -95.00   0.50    0.10    --  -47.23 -57.00  90.00   50
 53  ω   -115.00 -90.00   0.50    0.20    --  -90.25  -7.00  49.00   50
 54  ω    -93.00 -63.00   0.50    0.20    --  -90.25 -78.00 -65.62   60
 55  ω   -116.00 -62.00   0.50    0.20    --  -90.25 -80.00 -73.81  108
 56  ω   -167.00-125.00   0.50    0.20    --  -90.25 -80.00 -73.81   84
 57  ω   -153.00-121.00   0.50    0.20    --  -78.00 -78.00  35.91   64
 58  ω    -76.00 -51.00   0.50    0.20    --  -78.00 -78.00 -62.53   50
 59  ω    -75.00 -50.00   0.50    0.20    --  -78.00 -78.00  35.91   50
 60  ω   -109.00 -63.00   0.50    0.20    --  -90.25 -77.00  30.00   92
 61  ω    -80.00 -46.00   0.50    0.20    --  -74.00 -79.00 157.98   68
 62  ω   -154.00-105.00   0.50    0.20    --  -90.25 -77.00  53.54   98
 63  ω   -157.00-121.00   0.50    0.20    --  -90.25 -77.00  30.00   72
 64  ω   -166.00-120.00   0.50    0.20    --  -90.25 -77.00 -30.00   92
 65  ω    -96.00 -63.00   0.50    0.20    --  -90.25 -77.00-120.00   66
 66  ω    -81.00 -55.00   0.50    0.20    --  -82.00 -77.00-153.24   52
 67  ω   -116.00 -91.00   0.50    0.20    --  -82.00 -77.00-153.24   50
 68  ω   -144.00-119.00   0.50    0.20    --  -90.25 -77.00-120.00   50
 69  ω    -94.00 -65.00   0.50    0.20    --  -90.25 -77.00 -30.00   58
 70  ω   -108.00 -63.00   0.50    0.20    --  -90.25 -77.00 -90.00   90
 71  ω    -90.00 -65.00   0.50    0.20    --  -90.25 -77.00-150.00   50
 72  ω   -148.00-102.00   0.50    0.20    --  -90.25 -77.00-150.00   92
 73  ω   -166.00 -65.00   0.50    0.20    --  -90.25 -76.00 -17.73  202
 74  ω    -77.00 -52.00   0.50    0.20    --  -78.00 -76.00-172.85   50
 75  ω   -128.00 -63.00   0.50    0.20    --  -90.25 -77.00   0.00  130
 76  ω    -83.00 -58.00   0.50    0.20    --  -82.00 -75.00-114.39   50
 77  ω    -68.00 -43.00   0.50    0.20    --  -70.00 -76.00-136.88   50
 78  ω    -95.00 -63.00   0.50    0.20    --  -90.25 -77.00  53.54   64
 79  ω   -131.00 -64.00   0.50    0.20    --  -90.25 -77.00 150.00  134
 80  ω    -93.00 -60.00   0.50    0.20    --  -86.00 -75.00 126.53   66
 81  ω    -92.00 -66.00   0.50    0.20    --  -90.25 -74.00 108.16   52
 82  ω    -78.00 -53.00   0.50    0.20    --  -78.00 -76.00 141.08   50
 83  ω   -165.00 -66.00   0.50    0.20    --  -90.25 -75.00 166.82  198
 84  ω   -156.00-114.00   0.50    0.20    --  -90.25 -74.00  66.34   84
 85  ω    -91.00 -66.00   0.50    0.20    --  -90.25 -74.00  66.34   50
 86  ω    -78.00 -53.00   0.50    0.20    --  -78.00 -72.00  58.19   50
 87  ω   -102.00 -66.00   0.50    0.20    --  -90.25 -71.00   4.80   72
 88  ω    -93.00 -64.00   0.50    0.20    --  -90.25 -74.00 -55.05   58
 89  ω    -71.00 -46.00   0.50    0.20    --  -70.00 -73.00-167.23   50
 90  ω    -69.00 -44.00   0.50    0.20    --  -70.00 -75.00 -43.00   50
 91  ω    -76.00 -51.00   0.50    0.20    --  -74.00 -68.00 -12.49   50
 92  ω    -84.00 -59.00   0.50    0.20    --  -82.00 -66.00  71.86   50
 93  ω    -98.00 -67.00   0.50    0.20    --  -90.25 -67.00 111.69   62
 94  ω   -124.00 -67.00   0.50    0.20    --  -90.25 -70.00 174.82  114
 95  ω   -162.00-133.00   0.50    0.20    --  -90.25 -67.00 111.69   58
 96  ω    -40.00 -13.00   0.50    0.20    --  -90.25  -7.00  49.00   54
 97  ω     44.00  97.00   0.50    0.10    --   47.23-125.00 -30.00  106
 98  ω     25.00 106.00   0.50    0.20    --  100.91-111.00  60.00  162
 99  ω     27.00 107.00   0.50    0.20    --  100.91-111.00   0.00  160
100  ω     25.00  58.00   0.50    0.20    --  100.91-108.00 -89.25   66
101  ω     60.00 109.00   0.50    0.20    --  100.91-108.00 -89.25   98
102  ω     78.00 108.00   0.50    0.20    --  100.91-111.00-180.00   60
103  ω     22.00  77.00   0.50    0.20    --  100.91 -95.00   0.00  110
104  ω     72.00 106.00   0.50    0.20    --  100.91 -95.00  60.00   68
105  ω     25.00  60.00   0.50    0.20    --  100.91 -95.00  60.00   70
106  ω     37.00 102.00   0.50    0.20    --  100.91 -95.00 150.00  130
107  ω    120.00 145.00   0.50    0.20    --  100.91 178.00  90.00   50
108  ω     73.00 102.00   0.50    0.20    --  100.91 178.00  90.00   58
109  ω     63.00 113.00   0.50    0.20    --  100.91 178.00-180.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1349770000
_diffrn_orient_matrix_UB_12      -0.1326951000
_diffrn_orient_matrix_UB_13      0.0073016000
_diffrn_orient_matrix_UB_21      0.1704554000
_diffrn_orient_matrix_UB_22      -0.0748325000
_diffrn_orient_matrix_UB_23      -0.0070392000
_diffrn_orient_matrix_UB_31      0.0413901000
_diffrn_orient_matrix_UB_32      0.0436584000
_diffrn_orient_matrix_UB_33      0.1060212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29157
_diffrn_reflns_theta_full        74.0606
_diffrn_reflns_theta_max         74.06
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.6543
_exptl_crystal_description       block
_exptl_crystal_F_000             527.3406
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.3844
_refine_diff_density_min         -0.5716
_refine_diff_density_rms         0.0825
_refine_ls_d_res_high            0.8017
_refine_ls_d_res_low             14.4646
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0267
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0187P)²+0.9765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3811
_reflns_number_total             4084
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt02733g2.cif
_cod_data_source_block           MCR_16
_cod_depositor_comments
'Adding full bibliography for 7717543--7717550.cif.'
_cod_original_cell_volume        1031.94(4)
_cod_database_code               7717546
_chemical_oxdiff_formula         C19H26Cl2N2O2RuS2
_diffrn_oxdiff_digest_frames
;
010e1818e447275f80903ff861b6593d9d083424c16
;
_diffrn_oxdiff_digest_hkl
;
01dcf64b9972e28d68b1043d7dbfd22a7fce00
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C26(H26), C23(H23), C12(H12), C27(H27), C13(H13), C14(H14), C15(H15),
 C24(H24), C16(H16)
2.d Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C21(H21a,H21b,H21c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c)
;
_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 1.483
_oxdiff_exptl_absorpt_empirical_full_min 0.700
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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 0.56942(2) 0.357456(16) 0.831137(11) 0.01079(6) Uani 1.000000 .
Cl1 Cl 0.26252(7) 0.21469(5) 0.83821(4) 0.01689(11) Uani 1.000000 .
S2 S 0.48330(7) 0.21783(5) 0.59535(4) 0.01458(11) Uani 1.000000 .
S1 S 0.39659(7) 0.53320(5) 0.80778(4) 0.01482(12) Uani 1.000000 .
O1 O 0.6601(2) 0.17059(16) 0.60295(11) 0.0189(3) Uani 1.000000 .
O2 O 0.4429(2) 0.26795(17) 0.51502(10) 0.0200(3) Uani 1.000000 .
N2 N 0.4817(2) 0.33990(18) 0.68895(12) 0.0132(4) Uani 1.000000 .
N1 N 0.2736(3) 0.46016(19) 0.62521(13) 0.0167(4) Uani 1.000000 .
H1 H 0.2868(3) 0.41350(19) 0.56912(13) 0.0201(5) Uiso 1.000000 R
C11 C 0.1420(3) 0.5524(2) 0.63407(15) 0.0150(4) Uani 1.000000 .
C26 C 0.6753(3) 0.3260(2) 0.96109(15) 0.0131(4) Uani 1.000000 .
H26 H 0.6037(3) 0.3027(2) 1.00920(15) 0.0157(5) Uiso 1.000000 R
C22 C 0.8386(3) 0.5038(2) 0.88907(15) 0.0152(4) Uani 1.000000 .
C23 C 0.8759(3) 0.3976(2) 0.81678(16) 0.0168(4) Uani 1.000000 .
H23 H 0.9415(3) 0.4206(2) 0.76692(16) 0.0202(5) Uiso 1.000000 R
C25 C 0.7179(3) 0.2179(2) 0.88877(15) 0.0143(4) Uani 1.000000 .
C12 C 0.2039(3) 0.6930(2) 0.67063(17) 0.0206(5) Uani 1.000000 .
H12 H 0.3354(3) 0.7300(2) 0.69151(17) 0.0248(6) Uiso 1.000000 R
C27 C 0.7371(3) 0.4653(2) 0.96220(15) 0.0145(4) Uani 1.000000 .
H27 H 0.7112(3) 0.5347(2) 1.01208(15) 0.0174(5) Uiso 1.000000 R
C1 C 0.3779(3) 0.4394(2) 0.69540(15) 0.0142(4) Uani 1.000000 .
C13 C 0.0720(4) 0.7787(2) 0.67635(17) 0.0241(5) Uani 1.000000 .
H13 H 0.1126(4) 0.8746(2) 0.70305(17) 0.0289(6) Uiso 1.000000 R
C2 C 0.2923(3) 0.0826(2) 0.60051(16) 0.0188(5) Uani 1.000000 .
H2a H 0.2918(3) 0.0034(2) 0.54748(16) 0.0226(6) Uiso 1.000000 R
H2b H 0.3152(3) 0.0529(2) 0.65786(16) 0.0226(6) Uiso 1.000000 R
C14 C -0.1188(3) 0.7255(2) 0.64336(16) 0.0212(5) Uani 1.000000 .
H14 H -0.2077(3) 0.7851(2) 0.64562(16) 0.0254(6) Uiso 1.000000 R
C15 C -0.1796(3) 0.5849(2) 0.60702(15) 0.0185(5) Uani 1.000000 .
H15 H -0.3106(3) 0.5482(2) 0.58505(15) 0.0222(6) Uiso 1.000000 R
C24 C 0.8172(3) 0.2562(2) 0.81711(15) 0.0157(4) Uani 1.000000 .
H24 H 0.8459(3) 0.1870(2) 0.76796(15) 0.0189(5) Uiso 1.000000 R
C16 C -0.0499(3) 0.4976(2) 0.60263(15) 0.0165(4) Uani 1.000000 .
H16 H -0.0918(3) 0.4013(2) 0.57835(15) 0.0198(5) Uiso 1.000000 R
C3 C 0.0965(3) 0.1222(2) 0.59880(17) 0.0214(5) Uani 1.000000 .
H3a H 0.0718(11) 0.1505(17) 0.5418(6) 0.0321(7) Uiso 1.000000 GR
H3b H -0.0028(4) 0.0431(6) 0.6011(12) 0.0321(7) Uiso 1.000000 GR
H3c H 0.0941(9) 0.1986(12) 0.6523(7) 0.0321(7) Uiso 1.000000 GR
C28 C 0.6468(3) 0.0703(2) 0.89110(17) 0.0207(5) Uani 1.000000 .
H28 H 0.5104(3) 0.0597(2) 0.90644(17) 0.0249(6) Uiso 1.000000 R
C21 C 0.8955(4) 0.6519(2) 0.88731(18) 0.0247(5) Uani 1.000000 .
H21a H 0.869(2) 0.6612(4) 0.8244(3) 0.0370(8) Uiso 1.000000 GR
H21b H 0.8216(19) 0.7069(4) 0.9295(10) 0.0370(8) Uiso 1.000000 GR
H21c H 1.0329(6) 0.6844(6) 0.9069(12) 0.0370(8) Uiso 1.000000 GR
C29 C 0.7670(4) 0.0374(3) 0.96773(19) 0.0291(6) Uani 1.000000 .
H29a H 0.9026(5) 0.0524(19) 0.9557(7) 0.0437(9) Uiso 1.000000 GR
H29b H 0.752(2) 0.0975(14) 1.0275(2) 0.0437(9) Uiso 1.000000 GR
H29c H 0.7231(18) -0.0589(6) 0.9690(9) 0.0437(9) Uiso 1.000000 GR
C30 C 0.6549(5) -0.0325(3) 0.7997(2) 0.0400(7) Uani 1.000000 .
H30a H 0.583(3) -0.0092(14) 0.7501(3) 0.0600(11) Uiso 1.000000 GR
H30b H 0.7890(5) -0.0289(16) 0.7861(8) 0.0600(11) Uiso 1.000000 GR
H30c H 0.598(3) -0.1254(4) 0.8042(5) 0.0600(11) Uiso 1.000000 GR
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
Ru 0.07491 3.26787 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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 87.819(18) . . ?
N2 Ru1 Cl1 87.52(5) . . ?
N2 Ru1 S1 66.22(5) . . ?
C26 Ru1 Cl1 90.33(6) . . ?
C26 Ru1 S1 127.72(6) . . ?
C26 Ru1 N2 165.83(7) . . ?
C22 Ru1 Cl1 155.17(6) . . ?
C22 Ru1 S1 94.59(6) . . ?
C22 Ru1 N2 116.06(7) . . ?
C22 Ru1 C26 68.70(8) . . ?
C23 Ru1 Cl1 154.84(6) . . ?
C23 Ru1 S1 116.31(6) . . ?
C23 Ru1 N2 95.59(7) . . ?
C23 Ru1 C26 80.58(8) . . ?
C23 Ru1 C22 37.66(8) . . ?
C25 Ru1 Cl1 90.10(6) . . ?
C25 Ru1 S1 165.86(6) . . ?
C25 Ru1 N2 127.67(7) . . ?
C25 Ru1 C26 38.28(8) . . ?
C25 Ru1 C22 81.56(8) . . ?
C25 Ru1 C23 68.26(8) . . ?
C27 Ru1 Cl1 117.20(6) . . ?
C27 Ru1 S1 100.01(6) . . ?
C27 Ru1 N2 152.07(8) . . ?
C27 Ru1 C26 37.74(8) . . ?
C27 Ru1 C22 38.05(8) . . ?
C27 Ru1 C23 67.90(8) . . ?
C27 Ru1 C25 68.63(8) . . ?
C24 Ru1 Cl1 116.70(6) . . ?
C24 Ru1 S1 152.57(6) . . ?
C24 Ru1 N2 100.85(7) . . ?
C24 Ru1 C26 67.74(8) . . ?
C24 Ru1 C22 68.61(8) . . ?
C24 Ru1 C23 38.19(8) . . ?
C24 Ru1 C25 37.05(8) . . ?
C24 Ru1 C27 80.32(8) . . ?
O2 S2 O1 117.65(9) . . ?
N2 S2 O1 107.23(9) . . ?
N2 S2 O2 108.95(9) . . ?
C2 S2 O1 108.09(10) . . ?
C2 S2 O2 108.86(10) . . ?
C2 S2 N2 105.39(10) . . ?
C1 S1 Ru1 81.64(7) . . ?
S2 N2 Ru1 131.40(10) . . ?
C1 N2 Ru1 102.10(13) . . ?
C1 N2 S2 124.78(15) . . ?
C11 N1 H1 117.43(11) . . ?
C1 N1 H1 117.43(12) . . ?
C1 N1 C11 125.14(19) . . ?
C12 C11 N1 121.3(2) . . ?
C16 C11 N1 118.0(2) . . ?
C16 C11 C12 120.6(2) . . ?
H26 C26 Ru1 128.36(6) . . ?
C25 C26 Ru1 72.90(12) . . ?
C25 C26 H26 119.26(12) . . ?
C27 C26 Ru1 71.79(12) . . ?
C27 C26 H26 119.26(13) . . ?
C27 C26 C25 121.5(2) . . ?
C23 C22 Ru1 70.14(12) . . ?
C27 C22 Ru1 70.30(12) . . ?
C27 C22 C23 117.82(19) . . ?
C21 C22 Ru1 128.67(15) . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 C27 120.9(2) . . ?
C22 C23 Ru1 72.20(12) . . ?
H23 C23 Ru1 129.28(6) . . ?
H23 C23 C22 119.34(13) . . ?
C24 C23 Ru1 71.66(12) . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23 119.34(13) . . ?
C26 C25 Ru1 68.82(11) . . ?
C24 C25 Ru1 70.47(12) . . ?
C24 C25 C26 117.54(19) . . ?
C28 C25 Ru1 129.65(15) . . ?
C28 C25 C26 119.0(2) . . ?
C28 C25 C24 123.4(2) . . ?
H12 C12 C11 120.33(13) . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.33(14) . . ?
C26 C27 Ru1 70.47(12) . . ?
C22 C27 Ru1 71.65(12) . . ?
C22 C27 C26 120.7(2) . . ?
H27 C27 Ru1 130.98(6) . . ?
H27 C27 C26 119.66(13) . . ?
H27 C27 C22 119.66(12) . . ?
N2 C1 S1 109.57(16) . . ?
N1 C1 S1 125.18(17) . . ?
N1 C1 N2 125.2(2) . . ?
H13 C13 C12 119.78(14) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.78(14) . . ?
H2a C2 S2 108.88(8) . . ?
H2b C2 S2 108.88(8) . . ?
H2b C2 H2a 107.7 . . ?
C3 C2 S2 113.44(16) . . ?
C3 C2 H2a 108.88(12) . . ?
C3 C2 H2b 108.88(13) . . ?
H14 C14 C13 120.09(14) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.09(13) . . ?
H15 C15 C14 119.84(13) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.84(14) . . ?
C23 C24 Ru1 70.15(12) . . ?
C25 C24 Ru1 72.49(12) . . ?
C25 C24 C23 121.1(2) . . ?
H24 C24 Ru1 130.64(6) . . ?
H24 C24 C23 119.45(13) . . ?
H24 C24 C25 119.45(13) . . ?
C15 C16 C11 119.4(2) . . ?
H16 C16 C11 120.30(13) . . ?
H16 C16 C15 120.30(14) . . ?
H3a C3 C2 109.5 . . ?
H3b C3 C2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H28 C28 C25 108.35(12) . . ?
C29 C28 C25 108.97(18) . . ?
C29 C28 H28 108.35(14) . . ?
C30 C28 C25 113.4(2) . . ?
C30 C28 H28 108.35(16) . . ?
C30 C28 C29 109.3(2) . . ?
H21a C21 C22 109.5 . . ?
H21b C21 C22 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C22 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H29a C29 C28 109.5 . . ?
H29b C29 C28 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C28 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30a C30 C28 109.5 . . ?
H30b C30 C28 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C28 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 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 2.4151(5) . ?
Ru1 S1 2.4298(5) . ?
Ru1 N2 2.1435(18) . ?
Ru1 C26 2.165(2) . ?
Ru1 C22 2.200(2) . ?
Ru1 C23 2.173(2) . ?
Ru1 C25 2.219(2) . ?
Ru1 C27 2.182(2) . ?
Ru1 C24 2.193(2) . ?
S2 O1 1.4342(15) . ?
S2 O2 1.4478(16) . ?
S2 N2 1.6420(18) . ?
S2 C2 1.769(2) . ?
S1 C1 1.712(2) . ?
N2 C1 1.349(3) . ?
N1 H1 0.8800 . ?
N1 C11 1.433(3) . ?
N1 C1 1.336(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.439(3) . ?
C26 C27 1.406(3) . ?
C22 C23 1.412(3) . ?
C22 C27 1.429(3) . ?
C22 C21 1.498(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.429(3) . ?
C25 C24 1.402(3) . ?
C25 C28 1.508(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C2 C3 1.520(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C24 H24 0.9500 . ?
C16 H16 0.9500 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.533(3) . ?
C28 C30 1.525(4) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?
