#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:52:41 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717545.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_7717545
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         'C32 H29 N2 O2 P Ru S2, C H2 Cl2'
_chemical_formula_sum            'C33 H31 Cl2 N2 O2 P Ru S2'
_chemical_formula_weight         754.702
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-25 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1698(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.34223(8)
_cell_length_b                   20.4172(3)
_cell_length_c                   18.7826(2)
_cell_measurement_reflns_used    14693
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      73.8250
_cell_measurement_theta_min      4.3140
_cell_volume                     3166.68(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.7110
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9877
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  81.00   1.00    6.41    --   40.55-125.00-120.00   77
  2  ω     17.00 109.00   1.00    6.41    --   40.55  77.00 -60.00   92
  3  ω    128.00 158.00   1.00   25.63    --  106.89  30.00  60.00   30
  4  ω     38.00 133.00   1.00   25.63    --  106.89 -30.00  90.00   95
  5  ω    110.00 152.00   1.00   25.63    --  106.89  77.00 150.00   42
  6  ω     76.00 156.00   1.00   25.63    --  106.89 125.00  60.00   80
  7  ω     37.00 136.00   1.00   25.63    --  106.89 -77.00   0.00   99
  8  ω     87.00 121.00   1.00   25.63    --  106.89  30.00  60.00   34
  9  ω      8.00 117.00   1.00    6.41    --   40.55  77.00 150.00  109
 10  ω     12.00 114.00   1.00    6.41    --   40.55  57.00  60.00  102
 11  ω     81.00 158.00   1.00   25.63    --  106.89  45.00-120.00   77
 12  ω     74.00 158.00   1.00   25.63    --  106.89  77.00 120.00   84
 13  ω     34.00 121.00   1.00   25.63    --  106.89-125.00 -60.00   87
 14  ω     79.00 158.00   1.00   25.63    --  106.89  30.00 -30.00   79
 15  ω    -32.00  69.00   1.00    6.41    --   40.55 -57.00  30.00  101
 16  ω    -32.00  69.00   1.00    6.41    --   40.55 -57.00 -90.00  101
 17  ω     74.00 158.00   1.00   25.63    --  106.89  77.00-180.00   84
 18  ω     78.00 158.00   1.00   25.63    --  106.89  61.00 -90.00   80
 19  ω     81.00 158.00   1.00   25.63    --  106.89  45.00  90.00   77
 20  ω     79.00 158.00   1.00   25.63    --  106.89  30.00  30.00   79
 21  ω      8.00  33.00   1.00    6.41    --   40.55  77.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0814429000
_diffrn_orient_matrix_UB_12      0.0484580000
_diffrn_orient_matrix_UB_13      0.0568204000
_diffrn_orient_matrix_UB_21      0.1524926000
_diffrn_orient_matrix_UB_22      0.0007222000
_diffrn_orient_matrix_UB_23      -0.0376358000
_diffrn_orient_matrix_UB_31      -0.0700911000
_diffrn_orient_matrix_UB_32      0.0578917000
_diffrn_orient_matrix_UB_33      -0.0470402000
_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  0.0604
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9877
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29462
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9877
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.88
_diffrn_reflns_theta_min         4.33
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.547
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.583
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1547.055
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.8605
_refine_diff_density_min         -0.9816
_refine_diff_density_rms         0.1482
_refine_ls_d_res_high            0.8025
_refine_ls_d_res_low             10.2086
_refine_ls_goodness_of_fit_ref   1.0540
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0539
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0487P)²+2.8337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5520
_reflns_number_total             6346
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt02733g2.cif
_cod_data_source_block           Crystal319-Copy
_cod_depositor_comments
'Adding full bibliography for 7717543--7717550.cif.'
_cod_original_cell_volume        3166.68(6)
_cod_database_code               7717545
_chemical_oxdiff_formula         C43H37N2S2RuPO2
_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. Restrained distances
 Cl3S-C2S
 1.77 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(C1)
Uanis(C2S) = Uanis(C1S)
Ueq(N2), Ueq(C1): fixed at 0.05 with sigma of 0.1
4. Others
 Fixed Sof: C2S(0.25) H2Sa(0.25) H2Sb(0.25) C1S(0.75) H1Sa(0.75) H1Sb(0.75)
 Cl2S(0.75) Cl3S(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C2S(H2Sa,H2Sb), C1S(H1Sa,H1Sb)
5.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C42(H42), C26(H26), C32(H32), C36(H36), C15(H15), C23(H23), C5(H5),
 C22(H22), C4(H4), C35(H35), C3(H3), C34(H34), C24(H24), C13(H13), C43(H43),
 C44(H44), C45(H45), C12(H12), C33(H33), C25(H25), C7(H7), C16(H16), C6(H6),
 C11(H11), C14(H14)
5.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c)
;
_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 8.377
_oxdiff_exptl_absorpt_empirical_full_min 0.258
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ru1 Ru 0.67572(2) 0.546448(10) 0.869022(11) 0.00864(8) Uani 1.000000 . . .
P1 P 0.50386(8) 0.50198(4) 0.77239(4) 0.00932(14) Uani 1.000000 . . .
S1 S 0.44561(8) 0.57337(3) 0.92620(4) 0.01226(14) Uani 1.000000 . . .
S2 S 0.64800(8) 0.70018(3) 0.79516(4) 0.01242(14) Uani 1.000000 . . .
O1 O 0.7720(3) 0.67287(12) 0.75772(13) 0.0199(5) Uani 1.000000 . . .
O2 O 0.6913(3) 0.75598(11) 0.84043(13) 0.0219(5) Uani 1.000000 . . .
N1 N 0.3800(3) 0.70263(13) 0.88525(14) 0.0161(5) Uani 1.000000 . . .
N2 N 0.5815(3) 0.64045(12) 0.83980(13) 0.0122(4) Uani 1.000000 . . .
C46 C 0.3800(3) 0.41067(15) 0.86297(16) 0.0141(6) Uani 1.000000 . . .
H46 H 0.4581(3) 0.42642(15) 0.89918(16) 0.0169(7) Uiso 1.000000 R . .
C41 C 0.3669(3) 0.43744(15) 0.79470(16) 0.0123(6) Uani 1.000000 . . .
C42 C 0.2474(4) 0.41369(16) 0.74093(17) 0.0164(6) Uani 1.000000 . . .
H42 H 0.2361(4) 0.43197(16) 0.69514(17) 0.0197(7) Uiso 1.000000 R . .
C26 C 0.6128(3) 0.39609(15) 0.69517(16) 0.0142(6) Uani 1.000000 . . .
H26 H 0.5408(3) 0.37024(15) 0.71635(16) 0.0170(7) Uiso 1.000000 R . .
C32 C 0.3616(4) 0.55991(16) 0.64142(17) 0.0171(6) Uani 1.000000 . . .
H32 H 0.4453(4) 0.54153(16) 0.62031(17) 0.0206(7) Uiso 1.000000 R . .
C36 C 0.2340(3) 0.58275(15) 0.74592(17) 0.0151(6) Uani 1.000000 . . .
H36 H 0.2328(3) 0.57944(15) 0.79522(17) 0.0181(7) Uiso 1.000000 R . .
C15 C 0.8899(3) 0.57866(15) 0.94825(17) 0.0150(6) Uani 1.000000 . . .
H15 H 0.9083(3) 0.61699(15) 0.97491(17) 0.0179(7) Uiso 1.000000 R . .
C23 C 0.8249(4) 0.47300(17) 0.62976(17) 0.0183(6) Uani 1.000000 . . .
H23 H 0.8951(4) 0.49880(17) 0.60748(17) 0.0219(8) Uiso 1.000000 R . .
C5 C 0.0549(4) 0.73541(17) 1.03325(19) 0.0227(7) Uani 1.000000 . . .
H5 H -0.0182(4) 0.74330(17) 1.06530(19) 0.0272(8) Uiso 1.000000 R . .
C22 C 0.7284(4) 0.50155(16) 0.67584(16) 0.0154(6) Uani 1.000000 . . .
H22 H 0.7351(4) 0.54635(16) 0.68469(16) 0.0185(7) Uiso 1.000000 R . .
C2 C 0.2713(4) 0.70918(15) 0.93594(17) 0.0152(6) Uani 1.000000 . . .
C4 C 0.0078(4) 0.74325(16) 0.95983(17) 0.0173(6) Uani 1.000000 . . .
H4 H -0.0961(4) 0.75821(16) 0.94312(17) 0.0208(7) Uiso 1.000000 R . .
C35 C 0.1112(4) 0.61630(16) 0.70354(19) 0.0198(7) Uani 1.000000 . . .
H35 H 0.0282(4) 0.63554(16) 0.72441(19) 0.0238(8) Uiso 1.000000 R . .
C31 C 0.3598(3) 0.55382(14) 0.71509(16) 0.0120(5) Uani 1.000000 . . .
C3 C 0.1123(4) 0.72924(15) 0.91139(18) 0.0175(6) Uani 1.000000 . . .
H3 H 0.0773(4) 0.73309(15) 0.86229(18) 0.0210(7) Uiso 1.000000 R . .
C34 C 0.1123(4) 0.62116(17) 0.6298(2) 0.0231(7) Uani 1.000000 . . .
H34 H 0.0288(4) 0.64290(17) 0.6011(2) 0.0278(9) Uiso 1.000000 R . .
C24 C 0.8166(4) 0.40609(18) 0.61700(17) 0.0195(6) Uani 1.000000 . . .
H24 H 0.8816(4) 0.38710(18) 0.58636(17) 0.0234(8) Uiso 1.000000 R . .
C13 C 0.9163(3) 0.51582(16) 0.83860(17) 0.0152(6) Uani 1.000000 . . .
H13 H 0.9529(3) 0.51240(16) 0.79422(17) 0.0183(7) Uiso 1.000000 R . .
C43 C 0.1463(4) 0.36326(17) 0.75543(18) 0.0186(6) Uani 1.000000 . . .
H43 H 0.0684(4) 0.34733(17) 0.71925(18) 0.0223(8) Uiso 1.000000 R . .
C1 C 0.4623(3) 0.64977(14) 0.88263(16) 0.0122(4) Uani 1.000000 . . .
C44 C 0.1610(4) 0.33632(16) 0.82406(18) 0.0195(6) Uani 1.000000 . . .
H44 H 0.0931(4) 0.30232(16) 0.83376(18) 0.0234(8) Uiso 1.000000 R . .
C45 C 0.2768(4) 0.36023(16) 0.87791(18) 0.0180(6) Uani 1.000000 . . .
H45 H 0.2859(4) 0.34268(16) 0.92401(18) 0.0216(7) Uiso 1.000000 R . .
C8 C 0.4844(4) 0.72413(16) 0.73019(17) 0.0171(6) Uani 1.000000 . . .
H8a H 0.5172(10) 0.7601(8) 0.7026(9) 0.0256(9) Uiso 1.000000 GR . .
H8b H 0.452(2) 0.6879(4) 0.6988(8) 0.0256(9) Uiso 1.000000 GR . .
H8c H 0.3950(11) 0.7374(12) 0.75386(18) 0.0256(9) Uiso 1.000000 GR . .
C12 C 0.8398(3) 0.46149(15) 0.86784(17) 0.0139(6) Uani 1.000000 . . .
H12 H 0.8221(3) 0.42305(15) 0.84132(17) 0.0167(7) Uiso 1.000000 R . .
C33 C 0.2367(4) 0.59381(19) 0.59927(19) 0.0246(7) Uani 1.000000 . . .
H33 H 0.2380(4) 0.59789(19) 0.55004(19) 0.0295(9) Uiso 1.000000 R . .
C25 C 0.7112(4) 0.36729(16) 0.64987(17) 0.0177(6) Uani 1.000000 . . .
H25 H 0.7065(4) 0.32236(16) 0.64165(17) 0.0212(7) Uiso 1.000000 R . .
C7 C 0.3203(4) 0.70387(16) 1.01013(18) 0.0191(6) Uani 1.000000 . . .
H7 H 0.4266(4) 0.69228(16) 1.02723(18) 0.0230(8) Uiso 1.000000 R . .
C16 C 0.8175(3) 0.52473(16) 0.97664(16) 0.0146(6) Uani 1.000000 . . .
H16 H 0.7864(3) 0.52757(16) 1.02218(16) 0.0175(7) Uiso 1.000000 R . .
C6 C 0.2125(4) 0.71563(17) 1.0585(2) 0.0234(7) Uani 1.000000 . . .
H6 H 0.2453(4) 0.71034(17) 1.1076(2) 0.0280(8) Uiso 1.000000 R . .
C11 C 0.7906(3) 0.46556(15) 0.93677(16) 0.0139(6) Uani 1.000000 . . .
H11 H 0.7413(3) 0.43000(15) 0.95575(16) 0.0166(7) Uiso 1.000000 R . .
C14 C 0.9355(3) 0.57432(16) 0.87780(17) 0.0163(6) Uani 1.000000 . . .
H14 H 0.9784(3) 0.61086(16) 0.85776(17) 0.0195(7) Uiso 1.000000 R . .
C21 C 0.6208(3) 0.46292(15) 0.70908(16) 0.0118(6) Uani 1.000000 . . .
Cl1S Cl 0.33046(10) 0.31781(5) 0.42739(5) 0.02922(19) Uani 1.000000 . . .
C2S C 0.417(5) 0.3437(15) 0.515(3) 0.0278(17) Uani 0.250000 D P 2
H2Sa H 0.398(5) 0.3111(15) 0.551(3) 0.033(2) Uiso 0.250000 R P 2
H2Sb H 0.533(5) 0.3496(15) 0.517(3) 0.033(2) Uiso 0.250000 R P 2
C1S C 0.3821(10) 0.3449(5) 0.5169(10) 0.0278(17) Uani 0.750000 . P 1
H1Sa H 0.3750(10) 0.3085(5) 0.5495(10) 0.033(2) Uiso 0.750000 R P 1
H1Sb H 0.4931(10) 0.3605(5) 0.5239(10) 0.033(2) Uiso 0.750000 R P 1
Cl2S Cl 0.2525(4) 0.40831(15) 0.53721(15) 0.0530(7) Uani 0.750000 . P 1
Cl3S Cl 0.3248(11) 0.4186(4) 0.5329(5) 0.056(2) Uani 0.250000 D P 2
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'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 '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'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 9 -8 0.0037
2 -12 -1 0.0251
-2 12 5 0.0324
5 -2 -1 0.0099
0 -11 7 0.0036
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 P1 89.72(2) . . ?
N2 Ru1 P1 89.23(7) . . ?
N2 Ru1 S1 67.42(7) . . ?
C15 Ru1 P1 165.80(8) . . ?
C15 Ru1 S1 104.35(8) . . ?
C15 Ru1 N2 97.87(10) . . ?
C13 Ru1 P1 99.56(8) . . ?
C13 Ru1 S1 168.05(8) . . ?
C13 Ru1 N2 119.84(10) . . ?
C13 Ru1 C15 66.24(11) . . ?
C12 Ru1 P1 89.99(8) . . ?
C12 Ru1 S1 136.20(8) . . ?
C12 Ru1 N2 156.37(10) . . ?
C12 Ru1 C15 78.57(11) . . ?
C12 Ru1 C13 37.30(11) . . ?
C16 Ru1 P1 144.51(8) . . ?
C16 Ru1 S1 89.70(8) . . ?
C16 Ru1 N2 122.91(11) . . ?
C16 Ru1 C15 36.26(12) . . ?
C16 Ru1 C13 78.37(11) . . ?
C16 Ru1 C12 66.74(11) . . ?
C11 Ru1 P1 108.94(8) . . ?
C11 Ru1 S1 102.84(8) . . ?
C11 Ru1 N2 159.77(11) . . ?
C11 Ru1 C15 66.50(11) . . ?
C11 Ru1 C13 67.10(11) . . ?
C11 Ru1 C12 37.27(11) . . ?
C11 Ru1 C16 37.24(11) . . ?
C14 Ru1 P1 129.97(9) . . ?
C14 Ru1 S1 138.01(9) . . ?
C14 Ru1 N2 96.27(11) . . ?
C14 Ru1 C15 37.24(12) . . ?
C14 Ru1 C13 36.46(12) . . ?
C14 Ru1 C12 66.64(11) . . ?
C14 Ru1 C16 66.37(11) . . ?
C14 Ru1 C11 79.11(11) . . ?
C41 P1 Ru1 115.90(10) . . ?
C31 P1 Ru1 120.80(10) . . ?
C31 P1 C41 99.88(13) . . ?
C21 P1 Ru1 110.54(9) . . ?
C21 P1 C41 104.08(13) . . ?
C21 P1 C31 103.68(14) . . ?
C1 S1 Ru1 82.78(9) . . ?
O2 S2 O1 117.23(14) . . ?
N2 S2 O1 106.44(13) . . ?
N2 S2 O2 111.47(14) . . ?
C8 S2 O1 107.91(14) . . ?
C8 S2 O2 107.10(15) . . ?
C8 S2 N2 106.14(14) . . ?
C1 N1 C2 120.3(3) . . ?
S2 N2 Ru1 132.39(14) . . ?
C1 N2 Ru1 104.24(18) . . ?
C1 N2 S2 121.7(2) . . ?
C41 C46 H46 119.74(18) . . ?
C45 C46 H46 119.74(19) . . ?
C45 C46 C41 120.5(3) . . ?
C46 C41 P1 121.8(2) . . ?
C42 C41 P1 119.2(2) . . ?
C42 C41 C46 119.1(3) . . ?
H42 C42 C41 119.76(18) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.76(19) . . ?
C25 C26 H26 119.59(19) . . ?
C21 C26 H26 119.59(17) . . ?
C21 C26 C25 120.8(3) . . ?
C31 C32 H32 120.17(18) . . ?
C33 C32 H32 120.2(2) . . ?
C33 C32 C31 119.7(3) . . ?
C35 C36 H36 119.75(19) . . ?
C31 C36 H36 119.75(18) . . ?
C31 C36 C35 120.5(3) . . ?
H15 C15 Ru1 130.96(8) . . ?
C16 C15 Ru1 71.15(16) . . ?
C16 C15 H15 120.32(18) . . ?
C14 C15 Ru1 70.20(16) . . ?
C14 C15 H15 120.32(18) . . ?
C14 C15 C16 119.4(3) . . ?
C22 C23 H23 119.96(19) . . ?
C24 C23 H23 119.96(18) . . ?
C24 C23 C22 120.1(3) . . ?
C4 C5 H5 120.24(18) . . ?
C6 C5 H5 120.2(2) . . ?
C6 C5 C4 119.5(3) . . ?
H22 C22 C23 119.88(19) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.88(18) . . ?
C3 C2 N1 118.3(3) . . ?
C7 C2 N1 122.6(3) . . ?
C7 C2 C3 118.6(3) . . ?
H4 C4 C5 119.47(18) . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H4 119.47(19) . . ?
H35 C35 C36 120.05(19) . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.05(18) . . ?
C32 C31 P1 122.5(2) . . ?
C36 C31 P1 118.0(2) . . ?
C36 C31 C32 119.2(3) . . ?
C4 C3 C2 120.1(3) . . ?
H3 C3 C2 119.95(18) . . ?
H3 C3 C4 119.95(19) . . ?
H34 C34 C35 120.03(18) . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.0(2) . . ?
H24 C24 C23 119.89(18) . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.89(19) . . ?
H13 C13 Ru1 131.74(8) . . ?
C12 C13 Ru1 69.81(16) . . ?
C12 C13 H13 120.52(18) . . ?
C14 C13 Ru1 70.67(16) . . ?
C14 C13 H13 120.52(18) . . ?
C14 C13 C12 119.0(3) . . ?
H43 C43 C42 119.95(19) . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 119.95(18) . . ?
N1 C1 S1 130.0(2) . . ?
N2 C1 S1 105.0(2) . . ?
N2 C1 N1 124.9(3) . . ?
H44 C44 C43 120.07(18) . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.07(19) . . ?
C44 C45 C46 120.0(3) . . ?
H45 C45 C46 120.02(19) . . ?
H45 C45 C44 120.02(19) . . ?
H8a C8 S2 109.5 . . ?
H8b C8 S2 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 S2 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C13 C12 Ru1 72.89(16) . . ?
H12 C12 Ru1 128.03(8) . . ?
H12 C12 C13 119.67(18) . . ?
C11 C12 Ru1 71.60(17) . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.67(18) . . ?
C34 C33 C32 120.7(3) . . ?
H33 C33 C32 119.6(2) . . ?
H33 C33 C34 119.6(2) . . ?
C24 C25 C26 119.7(3) . . ?
H25 C25 C26 120.17(19) . . ?
H25 C25 C24 120.17(19) . . ?
H7 C7 C2 119.54(18) . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.5(2) . . ?
C15 C16 Ru1 72.59(17) . . ?
H16 C16 Ru1 129.67(8) . . ?
H16 C16 C15 119.58(18) . . ?
C11 C16 Ru1 70.67(16) . . ?
C11 C16 C15 120.8(3) . . ?
C11 C16 H16 119.58(17) . . ?
C7 C6 C5 119.7(3) . . ?
H6 C6 C5 120.2(2) . . ?
H6 C6 C7 120.2(2) . . ?
C12 C11 Ru1 71.13(17) . . ?
C16 C11 Ru1 72.09(16) . . ?
C16 C11 C12 119.1(3) . . ?
H11 C11 Ru1 128.52(7) . . ?
H11 C11 C12 120.43(18) . . ?
H11 C11 C16 120.43(17) . . ?
C15 C14 Ru1 72.56(16) . . ?
C13 C14 Ru1 72.87(16) . . ?
C13 C14 C15 120.9(3) . . ?
H14 C14 Ru1 127.05(8) . . ?
H14 C14 C15 119.54(18) . . ?
H14 C14 C13 119.54(18) . . ?
C26 C21 P1 122.4(2) . . ?
C22 C21 P1 118.6(2) . . ?
C22 C21 C26 119.0(3) . . ?
C1S Cl1S C2S 9.7(13) . . ?
H2Sa C2S Cl1S 110.2(15) . . ?
H2Sb C2S Cl1S 110.2(12) . . ?
H2Sb C2S H2Sa 108.5 . . ?
Cl3S C2S Cl1S 107(3) . . ?
Cl3S C2S H2Sa 110.2(19) . . ?
Cl3S C2S H2Sb 110.2(14) . . ?
H1Sa C1S Cl1S 109.4(4) . . ?
H1Sb C1S Cl1S 109.4(3) . . ?
H1Sb C1S H1Sa 108.008019010(16) . . ?
Cl2S C1S Cl1S 111.2(7) . . ?
Cl2S C1S H1Sa 109.4(5) . . ?
Cl2S C1S H1Sb 109.4(3) . . ?
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 P1 2.3312(7) . ?
Ru1 S1 2.3930(7) . ?
Ru1 N2 2.117(2) . ?
Ru1 C15 2.255(3) . ?
Ru1 C13 2.252(3) . ?
Ru1 C12 2.212(3) . ?
Ru1 C16 2.236(3) . ?
Ru1 C11 2.218(3) . ?
Ru1 C14 2.224(3) . ?
P1 C41 1.831(3) . ?
P1 C31 1.832(3) . ?
P1 C21 1.825(3) . ?
S1 C1 1.776(3) . ?
S2 O1 1.443(2) . ?
S2 O2 1.437(2) . ?
S2 N2 1.622(2) . ?
S2 C8 1.766(3) . ?
N1 C2 1.411(4) . ?
N1 C1 1.284(4) . ?
N2 C1 1.378(4) . ?
C46 H46 0.9300 . ?
C46 C41 1.384(4) . ?
C46 C45 1.396(4) . ?
C41 C42 1.401(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.394(4) . ?
C26 C21 1.389(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.392(4) . ?
C32 C33 1.398(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.386(4) . ?
C36 C31 1.399(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(5) . ?
C15 C14 1.430(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.391(4) . ?
C23 C24 1.387(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.388(5) . ?
C5 C6 1.392(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.406(4) . ?
C2 C3 1.402(4) . ?
C2 C7 1.400(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.390(5) . ?
C3 H3 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.374(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.428(4) . ?
C13 C14 1.400(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.391(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(5) . ?
C45 H45 0.9300 . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.415(4) . ?
C33 H33 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.388(5) . ?
C16 H16 0.9300 . ?
C16 C11 1.422(4) . ?
C6 H6 0.9300 . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
Cl1S C2S 1.79(6) . ?
Cl1S C1S 1.765(16) . ?
C2S H2Sa 0.9700 . ?
C2S H2Sb 0.9700 . ?
C2S Cl3S 1.767(19) . ?
C1S H1Sa 0.9700 . ?
C1S H1Sb 0.9700 . ?
C1S Cl2S 1.763(7) . ?
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 N2 S2 O1 16.2(2) . . . . ?
Ru1 N2 S2 O2 -112.8(2) . . . . ?
Ru1 N2 S2 C8 130.96(19) . . . . ?
Ru1 N2 C1 S1 -7.37(13) . . . . ?
Ru1 N2 C1 N1 175.71(19) . . . . ?
Ru1 C15 C16 C11 53.75(19) . . . . ?
Ru1 C15 C14 C13 -56.78(19) . . . . ?
Ru1 C13 C12 C11 -55.50(19) . . . . ?
Ru1 C13 C14 C15 56.63(19) . . . . ?
Ru1 C12 C13 C14 52.65(19) . . . . ?
Ru1 C12 C11 C16 -55.76(18) . . . . ?
Ru1 C16 C15 C14 -52.93(19) . . . . ?
Ru1 C16 C11 C12 55.30(18) . . . . ?
Ru1 C11 C12 C13 56.10(18) . . . . ?
Ru1 C11 C16 C15 -54.63(19) . . . . ?
Ru1 C14 C15 C16 53.37(19) . . . . ?
Ru1 C14 C13 C12 -52.26(18) . . . . ?
P1 C41 C46 C45 -178.2(2) . . . . ?
P1 C41 C42 C43 177.5(2) . . . . ?
P1 C31 C32 C33 172.3(3) . . . . ?
P1 C31 C36 C35 -172.7(2) . . . . ?
P1 C21 C26 C25 -176.0(2) . . . . ?
P1 C21 C22 C23 177.1(2) . . . . ?
S1 C1 N1 C2 9.8(3) . . . . ?
S1 C1 N2 S2 -174.51(10) . . . . ?
S2 N2 C1 N1 8.6(3) . . . . ?
N1 C2 C3 C4 -172.8(3) . . . . ?
N1 C2 C7 C6 174.9(3) . . . . ?
C46 C41 C42 C43 -1.4(3) . . . . ?
C46 C45 C44 C43 -0.9(4) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C26 C25 C24 C23 0.6(4) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C36 C35 C34 C33 -1.3(4) . . . . ?
C15 C16 C11 C12 0.7(3) . . . . ?
C15 C14 C13 C12 4.4(3) . . . . ?
C5 C4 C3 C2 -2.6(4) . . . . ?
C5 C6 C7 C2 -2.4(4) . . . . ?
C13 C12 C11 C16 0.3(3) . . . . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Cl3S C2S 1 1.7700 0.0200 0.0035
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
-1.4170 8.6260 -8.1533 -0.1607 0.0970 0.9822
1.8583 -12.4337 -0.9507 -0.5052 0.3102 -0.8053
-1.6826 11.6459 4.8897 0.7051 -0.4322 0.5621
5.3353 -1.9919 -0.7203 0.2971 0.8393 -0.4554
-0.1510 -10.5600 7.3340 -0.1073 -0.3067 -0.9457
loop_
_restr_u_ueq_atom_site_label_1
_restr_u_ueq_weight_param
_restr_u_ueq_target
_restr_u_ueq_diff
N2 0.1000 0.0500 -0.0378
