#------------------------------------------------------------------------------
#$Date: 2021-10-16 01:59:07 +0300 (Sat, 16 Oct 2021) $
#$Revision: 269973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708576.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_7708576
loop_
_publ_author_name
'Swaminathan, Srividya'
'Haribabu, Jebiti'
'Mohamed Kasim, Mohamed Subarkhan'
'dasararaju, gayathri'
'Balakrishnan, Nithya'
'Bhuvanesh, Nattamai'
'Echeverria, Cesar'
'Karvembu, R.'
_publ_section_title
;
 Impact of aliphatic acyl and aromatic thioamide substituents on the
 anticancer activity of Ru(II)-p-cymene complexes carrying acylthiourea
 ligands -- In vitro and in vivo studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02611A
_journal_year                    2021
_chemical_formula_moiety         'C23 H26 Cl2 N2 O Ru S'
_chemical_formula_sum            'C23 H26 Cl2 N2 O Ru S'
_chemical_formula_weight         550.49
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-18 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.235(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1825(4)
_cell_length_b                   12.6851(5)
_cell_length_c                   19.9700(8)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      23.964
_cell_measurement_theta_min      2.220
_cell_volume                     2324.35(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3, BRUKER AXS'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22497
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        23.907
_diffrn_reflns_theta_max         23.907
_diffrn_reflns_theta_min         2.220
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.4279
_exptl_absorpt_correction_T_min  0.3531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0976 before and 0.0698 after correction. The Ratio of minimum to maximum transmission is 0.8252. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0493
_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)+11.2873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3193
_reflns_number_total             3494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02611a2.cif
_cod_data_source_block           svpacnap
_cod_database_code               7708576
_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   0.864
_shelx_estimated_absorpt_t_min   0.791
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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:
 C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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 0.50217(4) 0.22530(3) 0.26275(2) 0.01564(13) Uani 1 1 d . . . . .
Cl1 Cl 0.70841(13) 0.11100(9) 0.24291(6) 0.0215(3) Uani 1 1 d . . . . .
Cl2 Cl 0.45538(14) 0.12047(10) 0.36115(6) 0.0226(3) Uani 1 1 d . . . . .
S1 S 0.65463(15) 0.34609(10) 0.32925(7) 0.0241(3) Uani 1 1 d . . . . .
O1 O 0.9643(4) 0.1537(3) 0.4654(2) 0.0372(10) Uani 1 1 d . . . . .
N1 N 0.8776(5) 0.3403(3) 0.4177(2) 0.0254(10) Uani 1 1 d . . . . .
H1 H 0.938512 0.304757 0.444265 0.030 Uiso 1 1 calc R . . . .
N2 N 0.7792(5) 0.1789(3) 0.3883(2) 0.0253(11) Uani 1 1 d . . . . .
H2 H 0.712692 0.145048 0.363743 0.030 Uiso 1 1 calc R . . . .
C1 C 0.7784(6) 0.2860(4) 0.3822(3) 0.0233(12) Uani 1 1 d . . . . .
C2 C 0.8702(6) 0.1171(4) 0.4277(3) 0.0247(12) Uani 1 1 d . . . . .
C3 C 0.8444(7) 0.0015(4) 0.4185(3) 0.0390(16) Uani 1 1 d . . . . .
H3A H 0.910190 -0.037950 0.449188 0.058 Uiso 1 1 calc GR . . . .
H3B H 0.863087 -0.018275 0.372203 0.058 Uiso 1 1 calc GR . . . .
H3C H 0.743173 -0.015147 0.428211 0.058 Uiso 1 1 calc GR . . . .
C4 C 0.8933(6) 0.4541(4) 0.4161(2) 0.0217(12) Uani 1 1 d . . . . .
C5 C 0.9866(6) 0.4985(4) 0.3744(3) 0.0258(13) Uani 1 1 d . . . . .
H5 H 1.037589 0.455584 0.344144 0.031 Uiso 1 1 calc R . . . .
C6 C 1.0099(6) 0.6090(4) 0.3751(3) 0.0264(13) Uani 1 1 d . . . . .
H6 H 1.075438 0.639883 0.345142 0.032 Uiso 1 1 calc R . . . .
C7 C 0.9377(5) 0.6711(4) 0.4190(2) 0.0217(12) Uani 1 1 d . . . . .
H7 H 0.954228 0.745004 0.419897 0.026 Uiso 1 1 calc R . . . .
C8 C 0.8378(5) 0.6251(4) 0.4635(2) 0.0186(11) Uani 1 1 d . . . . .
C9 C 0.8161(5) 0.5138(4) 0.4622(2) 0.0195(11) Uani 1 1 d . . . . .
C10 C 0.7616(6) 0.6858(4) 0.5096(3) 0.0265(13) Uani 1 1 d . . . . .
H10 H 0.775805 0.759984 0.510743 0.032 Uiso 1 1 calc R . . . .
C11 C 0.6689(6) 0.6415(5) 0.5524(3) 0.0316(14) Uani 1 1 d . . . . .
H11 H 0.618557 0.684282 0.582981 0.038 Uiso 1 1 calc R . . . .
C12 C 0.6476(6) 0.5340(5) 0.5515(3) 0.0327(14) Uani 1 1 d . . . . .
H12 H 0.582659 0.503754 0.581961 0.039 Uiso 1 1 calc R . . . .
C13 C 0.7165(6) 0.4696(4) 0.5083(3) 0.0273(13) Uani 1 1 d . . . . .
H13 H 0.698830 0.395795 0.508732 0.033 Uiso 1 1 calc R . . . .
C14 C 0.4989(5) 0.2854(4) 0.1598(2) 0.0210(11) Uani 1 1 d . . . . .
C15 C 0.4287(5) 0.1859(4) 0.1618(2) 0.0206(12) Uani 1 1 d . . . . .
H15 H 0.460526 0.131679 0.132961 0.025 Uiso 1 1 calc R . . . .
C16 C 0.3148(5) 0.1636(4) 0.2042(3) 0.0225(12) Uani 1 1 d . . . . .
H16 H 0.271471 0.095549 0.203695 0.027 Uiso 1 1 calc R . . . .
C17 C 0.2640(6) 0.2425(4) 0.2481(2) 0.0225(12) Uani 1 1 d . . . . .
C18 C 0.3319(5) 0.3429(4) 0.2467(3) 0.0220(12) Uani 1 1 d . . . . .
H18 H 0.299319 0.397232 0.275284 0.026 Uiso 1 1 calc R . . . .
C19 C 0.4471(6) 0.3636(4) 0.2037(2) 0.0218(12) Uani 1 1 d . . . . .
H19 H 0.490830 0.431497 0.204217 0.026 Uiso 1 1 calc R . . . .
C20 C 0.6251(6) 0.3019(4) 0.1150(3) 0.0281(13) Uani 1 1 d . . . . .
H20 H 0.664665 0.230796 0.103923 0.034 Uiso 1 1 calc R . . . .
C21 C 0.5683(7) 0.3518(6) 0.0497(3) 0.0454(17) Uani 1 1 d . . . . .
H21A H 0.489815 0.308178 0.029888 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.647691 0.356917 0.018520 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.530729 0.422488 0.058838 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.7494(6) 0.3658(5) 0.1468(3) 0.0360(14) Uani 1 1 d . . . . .
H22A H 0.714901 0.437096 0.156633 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.829321 0.369941 0.115808 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.784038 0.331778 0.188490 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.1444(6) 0.2190(5) 0.2948(3) 0.0311(13) Uani 1 1 d . . . . .
H23A H 0.146748 0.144072 0.306688 0.047 Uiso 1 1 calc GR . . . .
H23B H 0.050026 0.236070 0.272830 0.047 Uiso 1 1 calc GR . . . .
H23C H 0.158082 0.261604 0.335545 0.047 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl1 Ru1 S1 91.67(5) . . ?
Cl2 Ru1 Cl1 88.21(4) . . ?
Cl2 Ru1 S1 91.11(5) . . ?
C14 Ru1 Cl1 92.10(14) . . ?
C14 Ru1 Cl2 162.64(13) . . ?
C14 Ru1 S1 106.22(13) . . ?
C14 Ru1 C17 82.18(19) . . ?
C15 Ru1 Cl1 85.79(13) . . ?
C15 Ru1 Cl2 124.80(14) . . ?
C15 Ru1 S1 143.82(15) . . ?
C15 Ru1 C14 38.05(19) . . ?
C15 Ru1 C16 37.58(19) . . ?
C15 Ru1 C17 68.10(19) . . ?
C15 Ru1 C18 79.93(19) . . ?
C15 Ru1 C19 67.74(19) . . ?
C16 Ru1 Cl1 107.52(14) . . ?
C16 Ru1 Cl2 94.37(14) . . ?
C16 Ru1 S1 160.17(14) . . ?
C16 Ru1 C14 68.99(19) . . ?
C16 Ru1 C17 37.76(19) . . ?
C17 Ru1 Cl1 144.34(14) . . ?
C17 Ru1 Cl2 87.47(14) . . ?
C17 Ru1 S1 123.78(14) . . ?
C18 Ru1 Cl1 160.98(15) . . ?
C18 Ru1 Cl2 110.25(15) . . ?
C18 Ru1 S1 92.48(13) . . ?
C18 Ru1 C14 68.92(19) . . ?
C18 Ru1 C16 67.74(19) . . ?
C18 Ru1 C17 37.77(19) . . ?
C19 Ru1 Cl1 124.22(14) . . ?
C19 Ru1 Cl2 147.30(14) . . ?
C19 Ru1 S1 84.49(14) . . ?
C19 Ru1 C14 38.03(19) . . ?
C19 Ru1 C16 80.61(19) . . ?
C19 Ru1 C17 68.75(19) . . ?
C19 Ru1 C18 38.01(19) . . ?
C1 S1 Ru1 114.36(18) . . ?
C1 N1 H1 117.6 . . ?
C1 N1 C4 124.9(4) . . ?
C4 N1 H1 117.6 . . ?
C1 N2 H2 115.8 . . ?
C1 N2 C2 128.4(4) . . ?
C2 N2 H2 115.8 . . ?
N1 C1 S1 121.8(4) . . ?
N1 C1 N2 118.0(5) . . ?
N2 C1 S1 120.2(4) . . ?
O1 C2 N2 122.7(5) . . ?
O1 C2 C3 123.7(5) . . ?
N2 C2 C3 113.6(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 119.9(5) . . ?
C5 C4 C9 122.1(5) . . ?
C9 C4 N1 117.9(5) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 119.1(5) . . ?
C10 C8 C7 122.2(5) . . ?
C10 C8 C9 118.7(5) . . ?
C4 C9 C8 118.1(5) . . ?
C4 C9 C13 124.1(5) . . ?
C8 C9 C13 117.8(5) . . ?
C8 C10 H10 119.1 . . ?
C11 C10 C8 121.9(5) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.3(5) . . ?
C13 C12 H12 118.9 . . ?
C9 C13 H13 120.2 . . ?
C12 C13 C9 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C15 C14 Ru1 69.7(3) . . ?
C15 C14 C19 116.1(5) . . ?
C15 C14 C20 120.1(5) . . ?
C19 C14 Ru1 69.9(3) . . ?
C19 C14 C20 123.7(5) . . ?
C20 C14 Ru1 128.5(3) . . ?
Ru1 C15 H15 129.9 . . ?
C14 C15 Ru1 72.2(3) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 Ru1 72.3(3) . . ?
C16 C15 C14 123.2(5) . . ?
C16 C15 H15 118.4 . . ?
Ru1 C16 H16 130.7 . . ?
C15 C16 Ru1 70.2(3) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(5) . . ?
C17 C16 Ru1 71.9(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 Ru1 70.4(3) . . ?
C16 C17 C23 120.6(5) . . ?
C18 C17 Ru1 70.0(3) . . ?
C18 C17 C16 117.8(5) . . ?
C18 C17 C23 121.6(5) . . ?
C23 C17 Ru1 130.1(4) . . ?
Ru1 C18 H18 130.6 . . ?
C17 C18 Ru1 72.3(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 Ru1 70.5(3) . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
Ru1 C19 H19 129.8 . . ?
C14 C19 Ru1 72.1(3) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 Ru1 71.5(3) . . ?
C18 C19 C14 121.5(5) . . ?
C18 C19 H19 119.2 . . ?
C14 C20 H20 107.5 . . ?
C14 C20 C21 108.7(5) . . ?
C14 C20 C22 114.1(4) . . ?
C21 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C22 C20 C21 111.2(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 2.4299(13) . ?
Ru1 Cl2 2.4248(13) . ?
Ru1 S1 2.4345(13) . ?
Ru1 C14 2.193(5) . ?
Ru1 C15 2.159(5) . ?
Ru1 C16 2.187(5) . ?
Ru1 C17 2.206(5) . ?
Ru1 C18 2.176(5) . ?
Ru1 C19 2.163(5) . ?
S1 C1 1.702(5) . ?
O1 C2 1.216(6) . ?
N1 H1 0.8800 . ?
N1 C1 1.327(6) . ?
N1 C4 1.451(6) . ?
N2 H2 0.8800 . ?
N2 C1 1.363(6) . ?
N2 C2 1.371(6) . ?
C2 C3 1.496(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.342(7) . ?
C4 C9 1.405(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.426(7) . ?
C8 C9 1.427(7) . ?
C8 C10 1.407(7) . ?
C9 C13 1.437(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.352(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.419(7) . ?
C14 C19 1.419(7) . ?
C14 C20 1.505(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.422(7) . ?
C17 C18 1.418(7) . ?
C17 C23 1.499(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.413(7) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.523(8) . ?
C20 C22 1.519(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 S1 C1 N1 174.3(4) . . . . ?
Ru1 S1 C1 N2 -4.7(5) . . . . ?
Ru1 C14 C15 C16 53.7(4) . . . . ?
Ru1 C14 C19 C18 -53.9(4) . . . . ?
Ru1 C14 C20 C21 -176.4(4) . . . . ?
Ru1 C14 C20 C22 -51.6(6) . . . . ?
Ru1 C15 C16 C17 53.7(4) . . . . ?
Ru1 C16 C17 C18 53.2(4) . . . . ?
Ru1 C16 C17 C23 -125.7(5) . . . . ?
Ru1 C17 C18 C19 52.9(4) . . . . ?
Ru1 C18 C19 C14 54.2(4) . . . . ?
N1 C4 C5 C6 -176.1(4) . . . . ?
N1 C4 C9 C8 176.3(4) . . . . ?
N1 C4 C9 C13 -3.6(7) . . . . ?
C1 N1 C4 C5 -93.5(7) . . . . ?
C1 N1 C4 C9 90.8(6) . . . . ?
C1 N2 C2 O1 2.1(10) . . . . ?
C1 N2 C2 C3 -176.6(6) . . . . ?
C2 N2 C1 S1 179.6(5) . . . . ?
C2 N2 C1 N1 0.6(9) . . . . ?
C4 N1 C1 S1 -0.1(8) . . . . ?
C4 N1 C1 N2 178.8(5) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C4 C9 C13 C12 179.5(5) . . . . ?
C5 C4 C9 C8 0.7(7) . . . . ?
C5 C4 C9 C13 -179.2(5) . . . . ?
C5 C6 C7 C8 -0.8(7) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
C6 C7 C8 C10 179.8(5) . . . . ?
C7 C8 C9 C4 -0.9(7) . . . . ?
C7 C8 C9 C13 179.0(4) . . . . ?
C7 C8 C10 C11 -178.9(5) . . . . ?
C8 C9 C13 C12 -0.4(7) . . . . ?
C8 C10 C11 C12 0.2(8) . . . . ?
C9 C4 C5 C6 -0.6(8) . . . . ?
C9 C8 C10 C11 -0.1(8) . . . . ?
C10 C8 C9 C4 -179.8(4) . . . . ?
C10 C8 C9 C13 0.1(7) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C11 C12 C13 C9 0.5(9) . . . . ?
C14 C15 C16 Ru1 -53.7(4) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C15 C14 C19 Ru1 53.7(4) . . . . ?
C15 C14 C19 C18 -0.1(7) . . . . ?
C15 C14 C20 C21 96.5(6) . . . . ?
C15 C14 C20 C22 -138.7(5) . . . . ?
C15 C16 C17 Ru1 -52.9(4) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C15 C16 C17 C23 -178.7(4) . . . . ?
C16 C17 C18 Ru1 -53.4(4) . . . . ?
C16 C17 C18 C19 -0.6(7) . . . . ?
C17 C18 C19 Ru1 -53.7(4) . . . . ?
C17 C18 C19 C14 0.5(7) . . . . ?
C19 C14 C15 Ru1 -53.8(4) . . . . ?
C19 C14 C15 C16 -0.1(7) . . . . ?
C19 C14 C20 C21 -86.3(6) . . . . ?
C19 C14 C20 C22 38.5(7) . . . . ?
C20 C14 C15 Ru1 123.6(4) . . . . ?
C20 C14 C15 C16 177.3(5) . . . . ?
C20 C14 C19 Ru1 -123.5(5) . . . . ?
C20 C14 C19 C18 -177.4(4) . . . . ?
C23 C17 C18 Ru1 125.5(5) . . . . ?
C23 C17 C18 C19 178.4(5) . . . . ?
