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#$Date: 2024-07-05 20:00:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716037.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_7716037
loop_
_publ_author_name
'Kılınçarslan, Rafet'
'Tuncer, Hayriye'
'Özdemir, Namık'
'Çetinkaya, Bekir'
_publ_section_title
;
 Vitamin B1-based thiazol-2-ylidene-Ru(II) complexes: recyclable transfer
 hydrogenation catalysts in water.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9192
_journal_page_last               9197
_journal_paper_doi               10.1039/d4dt00445k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H30 Cl N4 O Ru S, Cl'
_chemical_formula_sum            'C22 H30 Cl2 N4 O Ru S'
_chemical_formula_weight         570.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-22 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.852(5)
_cell_length_b                   18.543(4)
_cell_length_c                   16.781(5)
_cell_measurement_reflns_used    2813
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      1.55
_cell_volume                     4958(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35515
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.339
_diffrn_reflns_theta_min         1.685
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0288P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3229
_reflns_number_total             5015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00445k2.cif
_cod_data_source_block           hk-223
_cod_depositor_comments
'Adding full bibliography for 7716037--7716038.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7716037
_shelx_shelxl_version_number     2019/3
_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_min   0.520
_shelx_estimated_absorpt_t_max   0.894
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.53712(2) 0.83311(2) 0.44718(2) 0.03634(8) Uani 1 1 d . . . . .
Cl1 Cl 0.64552(6) 0.89552(6) 0.57292(6) 0.0608(3) Uani 1 1 d . . . . .
Cl2 Cl 0.250000 0.750000 0.750000 0.0646(4) Uani 1 2 d S . P . .
Cl3 Cl 0.750000 0.41610(9) 0.500000 0.0966(6) Uani 1 2 d S T P . .
S1 S 0.65999(5) 0.71661(6) 0.59739(6) 0.0512(2) Uani 1 1 d . . . . .
O1A O 0.7436(4) 0.5527(4) 0.6036(5) 0.0930(17) Uani 0.501(5) 1 d D U P A 1
H1A H 0.763350 0.518981 0.587602 0.139 Uiso 0.501(5) 1 calc R U P A 1
O1B O 0.6574(4) 0.4914(4) 0.6003(5) 0.105(2) Uani 0.499(5) 1 d D U P A 2
H1B H 0.639514 0.506058 0.548832 0.158 Uiso 0.499(5) 1 calc R U P A 2
N1 N 0.45618(17) 0.87133(16) 0.49874(18) 0.0450(7) Uani 1 1 d . . . . .
H1 H 0.454078 0.917662 0.496453 0.054 Uiso 1 1 calc R U . . .
N2 N 0.37417(18) 0.89738(15) 0.5690(2) 0.0496(8) Uani 1 1 d . . . . .
N3 N 0.31867(17) 0.80474(16) 0.62017(18) 0.0445(7) Uani 1 1 d . . . . .
H3 H 0.293301 0.792290 0.651092 0.053 Uiso 1 1 calc R U . . .
N4 N 0.50616(15) 0.70027(15) 0.53640(17) 0.0377(6) Uani 1 1 d . . . . .
C1 C 0.5607(2) 0.74622(19) 0.5289(2) 0.0403(8) Uani 1 1 d . . . . .
C2 C 0.6255(2) 0.6423(2) 0.6338(2) 0.0529(9) Uani 1 1 d D U . . .
C3 C 0.6856(2) 0.5885(2) 0.6975(3) 0.0695(10) Uani 1 1 d D U . . .
H3A H 0.737809 0.612922 0.734947 0.083 Uiso 0.501(5) 1 calc R U P A 1
H3B H 0.662419 0.570470 0.735942 0.083 Uiso 0.501(5) 1 calc R U P A 1
H3C H 0.731205 0.614575 0.744545 0.083 Uiso 0.499(5) 1 calc R U P A 2
H3D H 0.656662 0.561637 0.724877 0.083 Uiso 0.499(5) 1 calc R U P A 2
C4A C 0.7042(7) 0.5262(5) 0.6534(5) 0.0800(16) Uani 0.501(5) 1 d D U P A 1
H4A1 H 0.740631 0.492182 0.697899 0.096 Uiso 0.501(5) 1 calc R U P A 1
H4A2 H 0.652570 0.501515 0.614456 0.096 Uiso 0.501(5) 1 calc R U P A 1
C4B C 0.7217(6) 0.5366(5) 0.6574(5) 0.0794(18) Uani 0.499(5) 1 d D U P A 2
H4B1 H 0.746126 0.562206 0.624290 0.095 Uiso 0.499(5) 1 calc R U P A 2
H4B2 H 0.765484 0.508490 0.703807 0.095 Uiso 0.499(5) 1 calc R U P A 2
C5 C 0.5403(2) 0.64091(18) 0.5948(2) 0.0438(8) Uani 1 1 d . . . . .
C6 C 0.4856(2) 0.5852(2) 0.6061(3) 0.0608(11) Uani 1 1 d . . . . .
H6A H 0.519723 0.551338 0.651223 0.091 Uiso 1 1 calc R U . . .
H6B H 0.454560 0.560255 0.550675 0.091 Uiso 1 1 calc R U . . .
H6C H 0.447183 0.608051 0.623874 0.091 Uiso 1 1 calc R U . . .
C7 C 0.41430(18) 0.71482(18) 0.4884(2) 0.0387(8) Uani 1 1 d . . . . .
H7A H 0.383728 0.670638 0.484477 0.046 Uiso 1 1 calc R U . . .
H7B H 0.399665 0.730900 0.428196 0.046 Uiso 1 1 calc R U . . .
C8 C 0.38918(19) 0.77112(18) 0.5355(2) 0.0362(7) Uani 1 1 d . . . . .
C9 C 0.3456(2) 0.7532(2) 0.5807(2) 0.0436(9) Uani 1 1 d . . . . .
H9 H 0.333569 0.705008 0.584953 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3320(2) 0.8750(2) 0.6106(2) 0.0457(9) Uani 1 1 d . . . . .
C11 C 0.2941(3) 0.9279(2) 0.6499(3) 0.0688(12) Uani 1 1 d . . . . .
H11A H 0.337994 0.950788 0.700906 0.103 Uiso 1 1 calc R U . . .
H11B H 0.257030 0.903034 0.667757 0.103 Uiso 1 1 calc R U . . .
H11C H 0.263245 0.963779 0.606033 0.103 Uiso 1 1 calc R U . . .
C12 C 0.40823(19) 0.84693(17) 0.5330(2) 0.0386(8) Uani 1 1 d . . . . .
C13 C 0.4483(3) 0.9818(2) 0.3142(3) 0.0707(12) Uani 1 1 d . . . . .
H13A H 0.491187 1.017601 0.341841 0.106 Uiso 1 1 calc R U . . .
H13B H 0.410778 0.982811 0.340948 0.106 Uiso 1 1 calc R U . . .
H13C H 0.417454 0.991960 0.251498 0.106 Uiso 1 1 calc R U . . .
C14 C 0.4877(2) 0.90903(19) 0.3268(2) 0.0447(9) Uani 1 1 d . . . . .
C15 C 0.5748(2) 0.8992(2) 0.3606(2) 0.0490(9) Uani 1 1 d . . . . .
H15 H 0.609659 0.939392 0.375949 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6112(2) 0.8291(2) 0.3720(2) 0.0451(8) Uani 1 1 d . . . . .
H16 H 0.669110 0.824562 0.395364 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5612(2) 0.76677(19) 0.3486(2) 0.0413(8) Uani 1 1 d . . . . .
C18 C 0.4729(2) 0.7766(2) 0.3184(2) 0.0416(8) Uani 1 1 d . . . . .
H18 H 0.437958 0.736460 0.304207 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4385(2) 0.84561(18) 0.3101(2) 0.0429(8) Uani 1 1 d . . . . .
H19 H 0.381371 0.850061 0.292998 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5995(2) 0.6932(2) 0.3514(2) 0.0528(10) Uani 1 1 d . . . . .
H20 H 0.656890 0.693540 0.399973 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6048(3) 0.6850(2) 0.2625(3) 0.0719(13) Uani 1 1 d . . . . .
H21A H 0.549535 0.688451 0.213583 0.108 Uiso 1 1 calc R U . . .
H21B H 0.628656 0.638952 0.261076 0.108 Uiso 1 1 calc R U . . .
H21C H 0.639522 0.722616 0.257686 0.108 Uiso 1 1 calc R U . . .
C22 C 0.5537(3) 0.6292(2) 0.3655(3) 0.0798(14) Uani 1 1 d . . . . .
H22A H 0.550360 0.635018 0.420651 0.120 Uiso 1 1 calc R U . . .
H22B H 0.583717 0.585622 0.367770 0.120 Uiso 1 1 calc R U . . .
H22C H 0.498111 0.626352 0.317015 0.120 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 0.0033 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'
S S 0.1246 0.1234 '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'
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
C1 Ru1 N1 87.78(12) . . ?
C1 Ru1 C19 128.05(13) . . ?
N1 Ru1 C19 91.16(12) . . ?
C1 Ru1 C18 98.18(13) . . ?
N1 Ru1 C18 114.32(12) . . ?
C19 Ru1 C18 37.17(12) . . ?
C1 Ru1 C16 111.37(14) . . ?
N1 Ru1 C16 160.72(13) . . ?
C19 Ru1 C16 78.92(12) . . ?
C18 Ru1 C16 66.61(12) . . ?
C1 Ru1 C15 147.74(14) . . ?
N1 Ru1 C15 123.16(13) . . ?
C19 Ru1 C15 65.94(13) . . ?
C18 Ru1 C15 78.37(13) . . ?
C16 Ru1 C15 37.60(13) . . ?
C1 Ru1 C17 90.73(13) . . ?
N1 Ru1 C17 151.13(12) . . ?
C19 Ru1 C17 67.39(12) . . ?
C18 Ru1 C17 37.51(12) . . ?
C16 Ru1 C17 36.69(12) . . ?
C15 Ru1 C17 66.85(13) . . ?
C1 Ru1 C14 164.45(12) . . ?
N1 Ru1 C14 95.29(12) . . ?
C19 Ru1 C14 36.85(12) . . ?
C18 Ru1 C14 66.66(13) . . ?
C16 Ru1 C14 66.88(13) . . ?
C15 Ru1 C14 36.31(13) . . ?
C17 Ru1 C14 79.22(13) . . ?
C1 Ru1 Cl1 87.13(9) . . ?
N1 Ru1 Cl1 84.73(8) . . ?
C19 Ru1 Cl1 144.47(10) . . ?
C18 Ru1 Cl1 160.28(9) . . ?
C16 Ru1 Cl1 93.74(9) . . ?
C15 Ru1 Cl1 86.99(10) . . ?
C17 Ru1 Cl1 124.00(9) . . ?
C14 Ru1 Cl1 108.30(9) . . ?
C1 S1 C2 93.82(17) . . ?
C4A O1A H1A 109.5 . . ?
C4B O1B H1B 109.5 . . ?
C12 N1 Ru1 140.1(2) . . ?
C12 N1 H1 109.9 . . ?
Ru1 N1 H1 109.9 . . ?
C10 N2 C12 119.2(3) . . ?
C10 N3 C9 119.9(3) . . ?
C10 N3 H3 120.0 . . ?
C9 N3 H3 120.0 . . ?
C1 N4 C5 117.1(3) . . ?
C1 N4 C7 120.2(3) . . ?
C5 N4 C7 122.7(3) . . ?
N4 C1 S1 108.0(2) . . ?
N4 C1 Ru1 129.0(2) . . ?
S1 C1 Ru1 122.95(18) . . ?
C5 C2 C3 128.0(3) . . ?
C5 C2 S1 110.2(3) . . ?
C3 C2 S1 121.8(3) . . ?
C4B C3 C2 115.3(4) . . ?
C4A C3 C2 114.2(4) . . ?
C4A C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4A C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4B C3 H3C 108.5 . . ?
C2 C3 H3C 108.5 . . ?
C4B C3 H3D 108.5 . . ?
C2 C3 H3D 108.5 . . ?
H3C C3 H3D 107.5 . . ?
O1A C4A C3 107.9(7) . . ?
O1A C4A H4A1 110.1 . . ?
C3 C4A H4A1 110.1 . . ?
O1A C4A H4A2 110.1 . . ?
C3 C4A H4A2 110.1 . . ?
H4A1 C4A H4A2 108.4 . . ?
O1B C4B C3 108.1(7) . . ?
O1B C4B H4B1 110.1 . . ?
C3 C4B H4B1 110.1 . . ?
O1B C4B H4B2 110.1 . . ?
C3 C4B H4B2 110.1 . . ?
H4B1 C4B H4B2 108.4 . . ?
C2 C5 N4 111.0(3) . . ?
C2 C5 C6 127.4(3) . . ?
N4 C5 C6 121.6(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 C8 111.1(2) . . ?
N4 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C12 117.1(3) . . ?
C9 C8 C7 120.8(3) . . ?
C12 C8 C7 122.1(3) . . ?
C8 C9 N3 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
N3 C9 H9 119.4 . . ?
N2 C10 N3 123.2(3) . . ?
N2 C10 C11 120.6(3) . . ?
N3 C10 C11 116.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 N2 117.3(3) . . ?
N1 C12 C8 123.8(3) . . ?
N2 C12 C8 119.0(3) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 116.5(3) . . ?
C15 C14 C13 122.7(3) . . ?
C19 C14 C13 120.8(3) . . ?
C15 C14 Ru1 69.39(19) . . ?
C19 C14 Ru1 67.82(18) . . ?
C13 C14 Ru1 130.7(3) . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 Ru1 74.3(2) . . ?
C16 C15 Ru1 70.38(19) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
Ru1 C15 H15 128.5 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 Ru1 73.63(19) . . ?
C15 C16 Ru1 72.02(19) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
Ru1 C16 H16 127.0 . . ?
C16 C17 C18 117.0(3) . . ?
C16 C17 C20 120.7(3) . . ?
C18 C17 C20 122.3(3) . . ?
C16 C17 Ru1 69.68(19) . . ?
C18 C17 Ru1 69.29(18) . . ?
C20 C17 Ru1 134.5(2) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 Ru1 70.93(19) . . ?
C17 C18 Ru1 73.20(18) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
Ru1 C18 H18 128.7 . . ?
C18 C19 C14 122.3(3) . . ?
C18 C19 Ru1 71.90(18) . . ?
C14 C19 Ru1 75.33(19) . . ?
C18 C19 H19 118.9 . . ?
C14 C19 H19 118.9 . . ?
Ru1 C19 H19 125.7 . . ?
C17 C20 C22 116.1(3) . . ?
C17 C20 C21 106.4(3) . . ?
C22 C20 C21 110.2(3) . . ?
C17 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 C1 2.033(3) . ?
Ru1 N1 2.113(3) . ?
Ru1 C19 2.189(3) . ?
Ru1 C18 2.202(3) . ?
Ru1 C16 2.202(3) . ?
Ru1 C15 2.224(3) . ?
Ru1 C17 2.253(3) . ?
Ru1 C14 2.287(3) . ?
Ru1 Cl1 2.4197(11) . ?
S1 C1 1.712(3) . ?
S1 C2 1.729(4) . ?
O1A C4A 1.402(10) . ?
O1A H1A 0.8200 . ?
O1B C4B 1.396(10) . ?
O1B H1B 0.8200 . ?
N1 C12 1.309(4) . ?
N1 H1 0.8600 . ?
N2 C10 1.304(4) . ?
N2 C12 1.393(4) . ?
N3 C10 1.346(4) . ?
N3 C9 1.367(4) . ?
N3 H3 0.8600 . ?
N4 C1 1.341(4) . ?
N4 C5 1.415(4) . ?
N4 C7 1.490(4) . ?
C2 C5 1.358(5) . ?
C2 C3 1.502(5) . ?
C3 C4B 1.478(7) . ?
C3 C4A 1.488(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5 C6 1.493(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.495(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.350(4) . ?
C8 C12 1.451(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.502(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.493(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.407(5) . ?
C14 C19 1.418(5) . ?
C15 C16 1.427(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.403(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.433(5) . ?
C17 C20 1.517(5) . ?
C18 C19 1.399(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C22 1.521(6) . ?
C20 C21 1.543(5) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C5 N4 C1 S1 -0.6(3) . . . . ?
C7 N4 C1 S1 176.2(2) . . . . ?
C5 N4 C1 Ru1 175.6(2) . . . . ?
C7 N4 C1 Ru1 -7.6(4) . . . . ?
C2 S1 C1 N4 0.6(3) . . . . ?
C2 S1 C1 Ru1 -175.9(2) . . . . ?
C1 S1 C2 C5 -0.4(3) . . . . ?
C1 S1 C2 C3 177.9(3) . . . . ?
C5 C2 C3 C4B 100.5(7) . . . . ?
S1 C2 C3 C4B -77.6(6) . . . . ?
C5 C2 C3 C4A 85.6(7) . . . . ?
S1 C2 C3 C4A -92.4(6) . . . . ?
C2 C3 C4A O1A 63.0(8) . . . . ?
C2 C3 C4B O1B -67.8(8) . . . . ?
C3 C2 C5 N4 -178.0(4) . . . . ?
S1 C2 C5 N4 0.2(4) . . . . ?
C3 C2 C5 C6 0.2(7) . . . . ?
S1 C2 C5 C6 178.4(3) . . . . ?
C1 N4 C5 C2 0.2(4) . . . . ?
C7 N4 C5 C2 -176.4(3) . . . . ?
C1 N4 C5 C6 -178.1(3) . . . . ?
C7 N4 C5 C6 5.3(5) . . . . ?
C1 N4 C7 C8 -77.7(4) . . . . ?
C5 N4 C7 C8 98.8(3) . . . . ?
N4 C7 C8 C9 -107.5(3) . . . . ?
N4 C7 C8 C12 74.2(4) . . . . ?
C12 C8 C9 N3 1.7(5) . . . . ?
C7 C8 C9 N3 -176.7(3) . . . . ?
C10 N3 C9 C8 3.3(5) . . . . ?
C12 N2 C10 N3 -0.6(5) . . . . ?
C12 N2 C10 C11 -179.8(3) . . . . ?
C9 N3 C10 N2 -4.1(5) . . . . ?
C9 N3 C10 C11 175.1(3) . . . . ?
Ru1 N1 C12 N2 171.6(2) . . . . ?
Ru1 N1 C12 C8 -8.3(5) . . . . ?
C10 N2 C12 N1 -174.2(3) . . . . ?
C10 N2 C12 C8 5.7(5) . . . . ?
C9 C8 C12 N1 173.7(3) . . . . ?
C7 C8 C12 N1 -7.9(5) . . . . ?
C9 C8 C12 N2 -6.2(4) . . . . ?
C7 C8 C12 N2 172.2(3) . . . . ?
C19 C14 C15 C16 3.9(5) . . . . ?
C13 C14 C15 C16 -179.8(3) . . . . ?
Ru1 C14 C15 C16 54.3(3) . . . . ?
C19 C14 C15 Ru1 -50.4(3) . . . . ?
C13 C14 C15 Ru1 125.9(3) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
Ru1 C15 C16 C17 57.1(3) . . . . ?
C14 C15 C16 Ru1 -56.1(3) . . . . ?
C15 C16 C17 C18 -4.0(4) . . . . ?
Ru1 C16 C17 C18 52.3(3) . . . . ?
C15 C16 C17 C20 173.2(3) . . . . ?
Ru1 C16 C17 C20 -130.5(3) . . . . ?
C15 C16 C17 Ru1 -56.3(3) . . . . ?
C16 C17 C18 C19 2.1(5) . . . . ?
C20 C17 C18 C19 -175.1(3) . . . . ?
Ru1 C17 C18 C19 54.6(3) . . . . ?
C16 C17 C18 Ru1 -52.5(3) . . . . ?
C20 C17 C18 Ru1 130.3(3) . . . . ?
C17 C18 C19 C14 2.9(5) . . . . ?
Ru1 C18 C19 C14 58.6(3) . . . . ?
C17 C18 C19 Ru1 -55.7(3) . . . . ?
C15 C14 C19 C18 -5.8(5) . . . . ?
C13 C14 C19 C18 177.8(3) . . . . ?
Ru1 C14 C19 C18 -57.0(3) . . . . ?
C15 C14 C19 Ru1 51.1(3) . . . . ?
C13 C14 C19 Ru1 -125.2(3) . . . . ?
C16 C17 C20 C22 154.0(3) . . . . ?
C18 C17 C20 C22 -28.9(5) . . . . ?
Ru1 C17 C20 C22 63.0(5) . . . . ?
C16 C17 C20 C21 -83.0(4) . . . . ?
C18 C17 C20 C21 94.1(4) . . . . ?
Ru1 C17 C20 C21 -174.0(3) . . . . ?
