# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hk-223
_database_code_depnum_ccdc_archive 'CCDC 2233948'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

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'

_cell_length_a                   17.852(5)
_cell_length_b                   18.543(4)
_cell_length_c                   16.781(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.80(2)
_cell_angle_gamma                90
_cell_volume                     4958(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2813
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      26.35

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.954
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            35515
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.685
_diffrn_reflns_theta_max         26.339
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5015
_reflns_number_gt                3229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5015
_refine_ls_number_parameters     308
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_restrained_S_all      0.866
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.069

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_namik21
_database_code_depnum_ccdc_archive 'CCDC 2321199'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H31 Cl N7 O Ru S, F6 P'
_chemical_formula_sum            'C27 H31 Cl F6 N7 O P Ru S'
_chemical_formula_weight         783.14

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   11.4006(15)
_cell_length_b                   18.081(2)
_cell_length_c                   15.713(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.410(4)
_cell_angle_gamma                90
_cell_volume                     3204.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    705
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      21.65

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4909
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104463
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.806
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5683
_reflns_number_gt                4878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_reduction        'SAINT(Bruker, 2013)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+15.1392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5683
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.16452(3) 0.43733(2) 0.33820(2) 0.02344(13) Uani 1 1 d . . . . .
Cl1 Cl -0.03410(12) 0.47962(9) 0.37194(9) 0.0384(3) Uani 1 1 d . . . . .
S1 S 0.45635(12) 0.43330(9) 0.35389(9) 0.0396(4) Uani 1 1 d . . . . .
P1 P 0.5248(2) 0.33307(14) 0.87569(13) 0.0705(6) Uani 1 1 d . . . . .
F1 F 0.6343(7) 0.2886(5) 0.8514(5) 0.159(3) Uani 1 1 d . . . . .
F2 F 0.5596(7) 0.4002(4) 0.8249(5) 0.158(3) Uani 1 1 d . . . . .
F3 F 0.4156(6) 0.3761(4) 0.9011(4) 0.135(3) Uani 1 1 d . . . . .
F4 F 0.4840(6) 0.2646(4) 0.9262(4) 0.127(2) Uani 1 1 d . . . . .
F5 F 0.6057(6) 0.3545(4) 0.9620(4) 0.122(2) Uani 1 1 d . . . . .
F6 F 0.4492(7) 0.3036(6) 0.7909(4) 0.167(4) Uani 1 1 d . . . . .
O1 O 0.7992(4) 0.4825(4) 0.1968(3) 0.0641(15) Uani 1 1 d . . . . .
H1A H 0.845406 0.480941 0.241930 0.096 Uiso 1 1 calc R U . . .
N1 N 0.1062(4) 0.4854(2) 0.2189(3) 0.0297(10) Uani 1 1 d . . . . .
H1 H 0.041782 0.509381 0.221686 0.036 Uiso 1 1 calc R U . . .
N2 N 0.0962(4) 0.5535(3) 0.0936(3) 0.0395(12) Uani 1 1 d . . . . .
N3 N 0.1843(5) 0.5090(3) -0.0207(3) 0.0485(14) Uani 1 1 d . . . . .
H3 H 0.198862 0.515590 -0.072310 0.058 Uiso 1 1 calc R U . . .
N4 N 0.3350(4) 0.3803(3) 0.2244(3) 0.0333(10) Uani 1 1 d . . . . .
N5 N 0.0951(4) 0.3319(2) 0.3086(3) 0.0321(10) Uani 1 1 d . . . . .
N6 N 0.2066(4) 0.3984(3) 0.4659(3) 0.0309(10) Uani 1 1 d . . . . .
N7 N 0.2268(4) 0.5435(2) 0.3776(3) 0.0277(10) Uani 1 1 d . . . . .
C1 C 0.3168(5) 0.4116(3) 0.3007(3) 0.0302(12) Uani 1 1 d . . . . .
C2 C 0.5307(5) 0.4023(4) 0.2727(4) 0.0414(15) Uani 1 1 d . . . . .
C3 C 0.6619(5) 0.4131(4) 0.2723(4) 0.0492(17) Uani 1 1 d . . . . .
H3A H 0.695894 0.368489 0.251843 0.059 Uiso 1 1 calc R U . . .
H3B H 0.700868 0.422804 0.330349 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6821(5) 0.4773(4) 0.2146(4) 0.0547(19) Uani 1 1 d . . . . .
H4A H 0.628981 0.472359 0.160776 0.066 Uiso 1 1 calc R U . . .
H4B H 0.662092 0.522846 0.241724 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4530(5) 0.3743(3) 0.2088(4) 0.0409(15) Uani 1 1 d . . . . .
C6 C 0.4827(7) 0.3384(5) 0.1291(5) 0.068(2) Uani 1 1 d . . . . .
H6A H 0.567037 0.332237 0.133828 0.103 Uiso 1 1 calc R U . . .
H6B H 0.455366 0.369024 0.080293 0.103 Uiso 1 1 calc R U . . .
H6C H 0.444802 0.290965 0.121932 0.103 Uiso 1 1 calc R U . . .
C7 C 0.2369(5) 0.3663(3) 0.1538(3) 0.0363(13) Uani 1 1 d . . . . .
H7A H 0.169496 0.346642 0.177594 0.044 Uiso 1 1 calc R U . . .
H7B H 0.261641 0.329472 0.115242 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2005(5) 0.4347(3) 0.1045(3) 0.0322(12) Uani 1 1 d . . . . .
C9 C 0.2217(5) 0.4463(4) 0.0230(4) 0.0436(15) Uani 1 1 d . . . . .
H9 H 0.262531 0.410641 -0.003653 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1244(5) 0.5609(4) 0.0173(4) 0.0429(15) Uani 1 1 d . . . . .
C11 C 0.0927(7) 0.6306(4) -0.0317(5) 0.062(2) Uani 1 1 d . . . . .
H11A H 0.026719 0.653663 -0.010727 0.093 Uiso 1 1 calc R U . . .
H11B H 0.071701 0.619250 -0.091647 0.093 Uiso 1 1 calc R U . . .
H11C H 0.159402 0.663572 -0.024114 0.093 Uiso 1 1 calc R U . . .
C12 C 0.1335(4) 0.4915(3) 0.1422(3) 0.0276(11) Uani 1 1 d . . . . .
C13 C -0.0186(6) 0.3232(4) 0.2724(4) 0.0467(16) Uani 1 1 d . . . . .
H13 H -0.063494 0.365051 0.255794 0.056 Uiso 1 1 calc R U . . .
C14 C -0.0703(8) 0.2556(5) 0.2590(6) 0.081(3) Uani 1 1 d . . . . .
H14 H -0.148291 0.251823 0.232072 0.097 Uiso 1 1 calc R U . . .
C15 C -0.0089(11) 0.1946(5) 0.2847(7) 0.098(3) Uani 1 1 d . . . . .
H15 H -0.045401 0.148572 0.277918 0.118 Uiso 1 1 calc R U . . .
C16 C 0.1081(10) 0.1998(4) 0.3212(5) 0.077(3) Uani 1 1 d . . . . .
H16 H 0.152544 0.157705 0.337932 0.092 Uiso 1 1 calc R U . . .
C17 C 0.1578(6) 0.2703(3) 0.3322(4) 0.0470(15) Uani 1 1 d . . . . .
H17 H 0.236903 0.274822 0.356526 0.056 Uiso 1 1 calc R U . . .
C18 C 0.1243(6) 0.3595(3) 0.5007(4) 0.0400(14) Uani 1 1 d . . . . .
H18 H 0.051607 0.350733 0.466920 0.048 Uiso 1 1 calc R U . . .
C19 C 0.1420(7) 0.3320(4) 0.5831(4) 0.0544(18) Uani 1 1 d . . . . .
H19 H 0.082797 0.305349 0.604375 0.065 Uiso 1 1 calc R U . . .
C20 C 0.2495(7) 0.3449(4) 0.6337(4) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.264675 0.326397 0.689423 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3325(6) 0.3849(4) 0.6007(4) 0.0569(19) Uani 1 1 d . . . . .
H21 H 0.405473 0.394504 0.633701 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3080(5) 0.4116(4) 0.5174(4) 0.0441(15) Uani 1 1 d . . . . .
H22 H 0.365213 0.440066 0.496276 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2005(5) 0.5719(3) 0.4524(4) 0.0376(13) Uani 1 1 d . . . . .
H23 H 0.154238 0.544089 0.484647 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2396(6) 0.6401(3) 0.4821(4) 0.0471(16) Uani 1 1 d . . . . .
H24 H 0.221179 0.657550 0.534270 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3061(6) 0.6828(4) 0.4347(4) 0.0492(16) Uani 1 1 d . . . . .
H25 H 0.333936 0.729048 0.454135 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3306(5) 0.6549(3) 0.3570(4) 0.0430(15) Uani 1 1 d . . . . .
H26 H 0.374384 0.682576 0.322953 0.052 Uiso 1 1 calc R U . . .
C27 C 0.2895(5) 0.5858(3) 0.3308(4) 0.0314(12) Uani 1 1 d . . . . .
H27 H 0.305984 0.567832 0.278419 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.970(5) . ?
Ru1 N1 2.084(4) . ?
Ru1 N5 2.091(4) . ?
Ru1 N7 2.107(4) . ?
Ru1 N6 2.114(4) . ?
Ru1 Cl1 2.5187(14) . ?
S1 C2 1.725(6) . ?
S1 C1 1.730(6) . ?
P1 F2 1.537(7) . ?
P1 F3 1.568(6) . ?
P1 F6 1.571(7) . ?
P1 F5 1.573(6) . ?
P1 F4 1.577(7) . ?
P1 F1 1.578(6) . ?
O1 C4 1.406(7) . ?
O1 H1A 0.8200 . ?
N1 C12 1.293(6) . ?
N1 H1 0.8600 . ?
N2 C10 1.294(7) . ?
N2 C12 1.388(7) . ?
N3 C10 1.350(8) . ?
N3 C9 1.362(8) . ?
N3 H3 0.8600 . ?
N4 C1 1.369(7) . ?
N4 C5 1.407(7) . ?
N4 C7 1.476(7) . ?
N5 C13 1.346(7) . ?
N5 C17 1.347(8) . ?
N6 C22 1.331(7) . ?
N6 C18 1.351(7) . ?
N7 C27 1.339(7) . ?
N7 C23 1.355(7) . ?
C2 C5 1.338(9) . ?
C2 C3 1.510(8) . ?
C3 C4 1.510(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.492(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.486(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.352(8) . ?
C8 C12 1.457(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.492(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.359(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.336(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.375(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.354(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.371(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?

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 90.48(19) . . ?
C1 Ru1 N5 92.3(2) . . ?
N1 Ru1 N5 96.86(17) . . ?
C1 Ru1 N7 91.7(2) . . ?
N1 Ru1 N7 86.24(17) . . ?
N5 Ru1 N7 174.95(16) . . ?
C1 Ru1 N6 96.77(19) . . ?
N1 Ru1 N6 172.03(17) . . ?
N5 Ru1 N6 86.20(17) . . ?
N7 Ru1 N6 90.22(17) . . ?
C1 Ru1 Cl1 173.65(15) . . ?
N1 Ru1 Cl1 83.37(13) . . ?
N5 Ru1 Cl1 90.04(13) . . ?
N7 Ru1 Cl1 86.34(12) . . ?
N6 Ru1 Cl1 89.28(12) . . ?
C2 S1 C1 94.9(3) . . ?
F2 P1 F3 90.9(4) . . ?
F2 P1 F6 88.8(5) . . ?
F3 P1 F6 91.5(4) . . ?
F2 P1 F5 95.2(5) . . ?
F3 P1 F5 92.7(4) . . ?
F6 P1 F5 174.2(5) . . ?
F2 P1 F4 177.8(5) . . ?
F3 P1 F4 87.6(4) . . ?
F6 P1 F4 89.7(5) . . ?
F5 P1 F4 86.5(4) . . ?
F2 P1 F1 90.2(4) . . ?
F3 P1 F1 178.9(4) . . ?
F6 P1 F1 88.7(4) . . ?
F5 P1 F1 87.0(4) . . ?
F4 P1 F1 91.3(5) . . ?
C4 O1 H1A 109.5 . . ?
C12 N1 Ru1 141.8(4) . . ?
C12 N1 H1 109.1 . . ?
Ru1 N1 H1 109.1 . . ?
C10 N2 C12 119.8(5) . . ?
C10 N3 C9 119.9(5) . . ?
C10 N3 H3 120.1 . . ?
C9 N3 H3 120.1 . . ?
C1 N4 C5 117.1(5) . . ?
C1 N4 C7 122.2(4) . . ?
C5 N4 C7 119.6(5) . . ?
C13 N5 C17 117.3(5) . . ?
C13 N5 Ru1 120.7(4) . . ?
C17 N5 Ru1 121.7(4) . . ?
C22 N6 C18 116.1(5) . . ?
C22 N6 Ru1 125.0(4) . . ?
C18 N6 Ru1 118.9(4) . . ?
C27 N7 C23 117.6(5) . . ?
C27 N7 Ru1 122.9(4) . . ?
C23 N7 Ru1 119.5(4) . . ?
N4 C1 S1 105.7(4) . . ?
N4 C1 Ru1 127.8(4) . . ?
S1 C1 Ru1 126.2(3) . . ?
C5 C2 C3 126.4(6) . . ?
C5 C2 S1 109.6(4) . . ?
C3 C2 S1 123.7(5) . . ?
C2 C3 C4 109.9(5) . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O1 C4 C3 113.8(5) . . ?
O1 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
O1 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C2 C5 N4 112.6(5) . . ?
C2 C5 C6 126.0(6) . . ?
N4 C5 C6 121.3(6) . . ?
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 111.9(5) . . ?
N4 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N4 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C12 116.9(5) . . ?
C9 C8 C7 123.2(5) . . ?
C12 C8 C7 119.8(5) . . ?
C8 C9 N3 121.3(6) . . ?
C8 C9 H9 119.3 . . ?
N3 C9 H9 119.3 . . ?
N2 C10 N3 123.2(6) . . ?
N2 C10 C11 119.4(6) . . ?
N3 C10 C11 117.3(6) . . ?
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 119.1(5) . . ?
N1 C12 C8 122.1(5) . . ?
N2 C12 C8 118.8(5) . . ?
N5 C13 C14 122.6(7) . . ?
N5 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 119.9(8) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.2(8) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 117.7(8) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
N5 C17 C16 122.1(7) . . ?
N5 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
N6 C18 C19 123.7(6) . . ?
N6 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C20 118.5(6) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 119.5(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N6 C22 C21 123.4(6) . . ?
N6 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
N7 C23 C24 122.3(6) . . ?
N7 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C25 119.9(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 118.1(6) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C27 C26 C25 119.4(6) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N7 C27 C26 122.8(5) . . ?
N7 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?

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 -0.3(6) . . . . ?
C7 N4 C1 S1 -168.8(4) . . . . ?
C5 N4 C1 Ru1 173.5(4) . . . . ?
C7 N4 C1 Ru1 5.0(8) . . . . ?
C2 S1 C1 N4 1.2(4) . . . . ?
C2 S1 C1 Ru1 -172.7(4) . . . . ?
C1 S1 C2 C5 -1.9(5) . . . . ?
C1 S1 C2 C3 172.4(5) . . . . ?
C5 C2 C3 C4 73.1(9) . . . . ?
S1 C2 C3 C4 -100.3(6) . . . . ?
C2 C3 C4 O1 -168.1(6) . . . . ?
C3 C2 C5 N4 -172.1(6) . . . . ?
S1 C2 C5 N4 2.0(7) . . . . ?
C3 C2 C5 C6 9.1(11) . . . . ?
S1 C2 C5 C6 -176.7(6) . . . . ?
C1 N4 C5 C2 -1.2(8) . . . . ?
C7 N4 C5 C2 167.7(5) . . . . ?
C1 N4 C5 C6 177.7(6) . . . . ?
C7 N4 C5 C6 -13.5(9) . . . . ?
C1 N4 C7 C8 78.9(6) . . . . ?
C5 N4 C7 C8 -89.4(6) . . . . ?
N4 C7 C8 C9 109.5(6) . . . . ?
N4 C7 C8 C12 -73.6(6) . . . . ?
C12 C8 C9 N3 1.5(8) . . . . ?
C7 C8 C9 N3 178.4(5) . . . . ?
C10 N3 C9 C8 -0.3(9) . . . . ?
C12 N2 C10 N3 3.5(9) . . . . ?
C12 N2 C10 C11 -174.9(5) . . . . ?
C9 N3 C10 N2 -2.4(9) . . . . ?
C9 N3 C10 C11 176.1(6) . . . . ?
Ru1 N1 C12 N2 -152.9(5) . . . . ?
Ru1 N1 C12 C8 28.3(9) . . . . ?
C10 N2 C12 N1 178.9(5) . . . . ?
C10 N2 C12 C8 -2.1(8) . . . . ?
C9 C8 C12 N1 178.5(5) . . . . ?
C7 C8 C12 N1 1.5(8) . . . . ?
C9 C8 C12 N2 -0.3(7) . . . . ?
C7 C8 C12 N2 -177.4(5) . . . . ?
C17 N5 C13 C14 -0.2(10) . . . . ?
Ru1 N5 C13 C14 -174.0(6) . . . . ?
N5 C13 C14 C15 2.1(14) . . . . ?
C13 C14 C15 C16 -2.9(16) . . . . ?
C14 C15 C16 C17 1.8(15) . . . . ?
C13 N5 C17 C16 -1.0(9) . . . . ?
Ru1 N5 C17 C16 172.8(5) . . . . ?
C15 C16 C17 N5 0.2(12) . . . . ?
C22 N6 C18 C19 -2.0(9) . . . . ?
Ru1 N6 C18 C19 -179.6(5) . . . . ?
N6 C18 C19 C20 0.2(11) . . . . ?
C18 C19 C20 C21 1.0(11) . . . . ?
C19 C20 C21 C22 -0.3(12) . . . . ?
C18 N6 C22 C21 2.7(9) . . . . ?
Ru1 N6 C22 C21 -179.8(5) . . . . ?
C20 C21 C22 N6 -1.7(11) . . . . ?
C27 N7 C23 C24 -2.6(8) . . . . ?
Ru1 N7 C23 C24 179.1(5) . . . . ?
N7 C23 C24 C25 1.3(10) . . . . ?
C23 C24 C25 C26 0.5(10) . . . . ?
C24 C25 C26 C27 -0.9(10) . . . . ?
C23 N7 C27 C26 2.2(8) . . . . ?
Ru1 N7 C27 C26 -179.6(4) . . . . ?
C25 C26 C27 N7 -0.5(9) . . . . ?

_refine_diff_density_max         1.620
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.100

