##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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data_global
_audit_creation_method     'by CrystalStructure 4.3'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2022-08-23
_journal_date_accepted     2022-10-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2022
_journal_volume     78
_journal_issue     12
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989022010258
_journal_coeditor_code     ZN2022
_publ_contact_author_name     'Mari Toyama'
_publ_contact_author_address
;
Department of Engineering Science, Faculty of Engineering, Osaka
Electro-Communication University, 18-8 Hatsucho, Neyagawa, Osaka 572-8530,
Japan
;
_publ_contact_author_email     'm-toyama@osakac.ac.jp'
_publ_contact_author_fax     'No-FAX'
_publ_contact_author_phone     '+81-72-824-1131'
_publ_section_title
;\
Crystal structure of
cis(S),trans(O,Nbpy)-(2,2'-bipyridyl-\
κ²N,N')bis(dimethyl
sulfoxide-κS)[phenyl(pyridin-2-yl)methanone-κ²N,O]\
ruthenium(II) bis(trifluoromethanesulfonate)
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Toyama, Mari'
;
;
;
Department of Engineering Science, Faculty of Engineering, Osaka
Electro-Communication University, 18-8 Hatsucho, Neyagawa, Osaka 572-8530,
Japan
;
    'Nagao, Noriharu'
;
;
;
Department of Applied Chemistry, School of Science and Engineering, Meiji
University, 1-1-1 Higashimita, Tama, Kanagawa 214-8571, Japan
;
_publ_section_synopsis
;\
The molecular and crystal structures of the title complex,
cis(S),trans(O,Nbpy)-[Ru(bpy)(ppk)(dmso-S)₂]\
(OTf)₂ (bpy = 2,2'-bipyridine, ppk = phenyl-2-pyridyl ketone, dmso =
dimethyl sulfoxide, and OTf⁻ = trifluoromethanesulfonate), are reported. The
Ru²⁺ ion has a distorted octahedral geometry with two bpy N atoms, the N and
O atoms of ppk, and two S atoms of two cis dmso-S ligands.
;
data_disordered_model
_chemical_name_systematic
;\
(2,2'-Bipyridyl-κ²N,N')\
bis(dimethyl sulfoxide-κS)\
[phenyl(pyridin-2-yl)methanone-κ²N,O]\
ruthenium(II) bis(trifluoromethanesulfonate)
;
_chemical_formula_moiety     'C26 H29 N3 O3 Ru S2 2+, 2(C F3 O3 S -)'
_chemical_formula_sum     'C28 H29 F6 N3 O9 Ru S4'
_chemical_formula_iupac
                       '[Ru (C10 H8 N2) (C12 H9 N O) (C2 H6 O S)2] (C F3 O3 S)2'
_chemical_formula_weight     894.85
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 1 21/c 1'
_space_group_name_Hall     '-P 2ybc'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
    1 '+X,+Y,+Z'
    2 '-X,1/2+Y,1/2-Z'
    3 '-X,-Y,-Z'
    4 '+X,-1/2-Y,-1/2+Z'
_cell_length_a     17.3772(4)
_cell_length_b     12.2931(2)
_cell_length_c     16.3443(4)
_cell_angle_alpha     90.0000
_cell_angle_beta     98.895(2)
_cell_angle_gamma     90.0000
_cell_volume     3449.47(13)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     31997
_cell_measurement_theta_min     2.16
_cell_measurement_theta_max     30.50
_cell_measurement_temperature     173
_exptl_crystal_description     block
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.100
_exptl_crystal_size_mid     0.050
_exptl_crystal_size_min     0.050
_exptl_crystal_density_diffrn     1.723
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1808.00
_exptl_absorpt_coefficient_mu     0.785
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_absorpt_correction_T_min     0.921
_exptl_absorpt_correction_T_max     0.962
_diffrn_ambient_temperature     173
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Rigaku Mercury70'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     14.629
_diffrn_reflns_number     42165
_diffrn_reflns_av_R_equivalents     0.0185
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_theta_min     2.038
_diffrn_reflns_theta_max     30.349
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.898
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -23
_diffrn_reflns_limit_h_max     23
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
    Refinement was performed using all reflections. The weighted
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total     9317
_reflns_number_gt     8290
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_all     0.0409
_refine_ls_R_factor_gt     0.0348
_refine_ls_wR_factor_gt     0.0776
_refine_ls_wR_factor_ref     0.0805
_refine_ls_goodness_of_fit_ref     1.080
_refine_ls_number_reflns     9317
_refine_ls_number_parameters     608
_refine_ls_number_restraints     29
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'w = 1/[σ²(Fo²)+(0.0283P)²+3.9158P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_diff_density_max     0.86
_refine_diff_density_min     -0.87
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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 for Crystallography Vol. C, Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                'International Tables for Crystallography Vol. C, Table 6.1.1.4'
    'F' 'F' 0.0171 0.0103
   'International Tables for Crystallography Vol. C, Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
   'International Tables for Crystallography Vol. C, Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
   'International Tables for Crystallography Vol. C, Tables 4.2.6.8 and 6.1.1.4'
    'Ru' 'Ru' -1.2594 0.8363
   'International Tables for Crystallography Vol. C, Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
   'International Tables for Crystallography Vol. C, Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrystalClear-SM Expert (Rigaku, 2016)
;
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_structure_solution
;
SIR2014 (Burla et al.,  2015)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2019), publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ru Ru1 0.21892(2) 0.05017(2) 0.20103(2) 0.02633(5) Uani d 1 . .
    S S1 0.27377(5) -0.04295(5) 0.10369(4) 0.04978(18) Uani d 1 . .
    S S2 0.10233(3) 0.03559(4) 0.11611(3) 0.02870(10) Uani d 1 . .
    S S3 0.07625(4) 0.46067(4) 0.18347(3) 0.03402(12) Uani d 1 . .
    F F1 0.03511(10) 0.58328(12) 0.05158(8) 0.0487(4) Uani d 1 . .
    F F2 0.04294(10) 0.66781(10) 0.16804(9) 0.0480(4) Uani d 1 . .
    F F3 0.14701(9) 0.62211(12) 0.12006(9) 0.0489(4) Uani d 1 . .
    O O1 0.24410(9) 0.19932(12) 0.14980(9) 0.0332(3) Uani d 1 . .
    O O2 0.23265(16) -0.14256(15) 0.07013(12) 0.0683(7) Uani d 1 . .
    O O3 0.10620(11) 0.06064(13) 0.02803(9) 0.0403(4) Uani d 1 . .
    O O4 0.12551(12) 0.48455(14) 0.26074(10) 0.0484(4) Uani d 1 . .
    O O5 0.10877(12) 0.38520(13) 0.13067(11) 0.0479(4) Uani d 1 . .
    O O6 -0.00431(11) 0.44379(14) 0.19017(12) 0.0484(4) Uani d 1 . .
    N N2 0.19998(10) -0.08308(13) 0.27279(10) 0.0272(3) Uani d 1 . .
    N N1 0.17314(10) 0.12390(12) 0.29825(9) 0.0247(3) Uani d 1 . .
    N N3 0.32656(11) 0.09263(17) 0.27151(13) 0.0406(4) Uani d 1 . .
    C C1 0.16540(12) 0.05711(15) 0.36240(12) 0.0279(4) Uani d 1 . .
    C C2 0.14501(15) 0.09718(18) 0.43554(13) 0.0369(5) Uani d 1 . .
    H H2 0.1394 0.0492 0.4798 0.044 Uiso calc 1 . .
    C C3 0.13286(16) 0.20791(18) 0.44327(14) 0.0399(5) Uani d 1 . .
    H H3 0.1196 0.2368 0.4932 0.048 Uiso calc 1 . .
    C C4 0.14022(14) 0.27586(17) 0.37750(13) 0.0350(5) Uani d 1 . .
    H H4 0.1316 0.3519 0.3813 0.042 Uiso calc 1 . .
    C C5 0.16033(12) 0.23126(15) 0.30602(13) 0.0292(4) Uani d 1 . .
    H H5 0.1653 0.2780 0.2608 0.035 Uiso calc 1 . .
    C C6 0.17955(13) -0.05890(15) 0.34785(12) 0.0282(4) Uani d 1 . .
    C C7 0.17177(15) -0.13966(17) 0.40547(13) 0.0384(5) Uani d 1 . .
    H H7 0.1584 -0.1210 0.4579 0.046 Uiso calc 1 . .
    C C8 0.18351(16) -0.24741(18) 0.38621(14) 0.0414(5) Uani d 1 . .
    H H8 0.1792 -0.3032 0.4254 0.050 Uiso calc 1 . .
    C C9 0.20155(15) -0.27232(17) 0.30936(13) 0.0381(5) Uani d 1 . .
    H H9 0.2082 -0.3459 0.2940 0.046 Uiso calc 1 . .
    C C10 0.20990(14) -0.18875(16) 0.25483(13) 0.0349(5) Uani d 1 . .
    H H10 0.2233 -0.2066 0.2022 0.042 Uiso calc 1 . .
    C C11 0.35019(15) 0.1962(2) 0.2582(2) 0.0520(7) Uani d 1 . .
    C C12 0.41884(19) 0.2382(3) 0.3007(3) 0.0886(14) Uani d 1 . .
    H H12 0.4351 0.3099 0.2899 0.106 Uiso calc 1 . .
    C C13 0.4634(2) 0.1735(4) 0.3591(4) 0.121(2) Uani d 1 . .
    H H13 0.5106 0.2008 0.3891 0.145 Uiso calc 1 . .
    C C14 0.4398(2) 0.0708(4) 0.3737(3) 0.0983(16) Uani d 1 . .
    H H14 0.4704 0.0255 0.4131 0.118 Uiso calc 1 . .
    C C15 0.37045(17) 0.0340(3) 0.3300(2) 0.0649(9) Uani d 1 . .
    H H15 0.3530 -0.0366 0.3420 0.078 Uiso calc 1 . .
    C C16 0.29958(14) 0.25231(19) 0.18898(16) 0.0400(5) Uani d 1 . .
    C C17 0.31305(14) 0.3652(2) 0.16364(17) 0.0436(5) Uani d 1 . .
    C C18 0.30673(18) 0.3877(2) 0.07992(19) 0.0540(7) Uani d 1 . .
    H H18 0.2956 0.3310 0.0404 0.065 Uiso calc 1 . .
    C C19 0.3167(2) 0.4937(2) 0.0537(2) 0.0652(9) Uani d 1 . .
    H H19 0.3140 0.5086 -0.0037 0.078 Uiso calc 1 . .
    C C20 0.33044(19) 0.5763(2) 0.1095(3) 0.0703(10) Uani d 1 . .
    H H20 0.3362 0.6486 0.0909 0.084 Uiso calc 1 . .
    C C21 0.3360(2) 0.5550(3) 0.1929(3) 0.0716(10) Uani d 1 . .
    H H21 0.3453 0.6128 0.2318 0.086 Uiso calc 1 . .
    C C22 0.32810(18) 0.4488(2) 0.2206(2) 0.0585(7) Uani d 1 . .
    H H22 0.3330 0.4339 0.2782 0.070 Uiso calc 1 . .
    C C23 0.3719(2) -0.0815(3) 0.1403(2) 0.0880(14) Uani d 1 . .
    H H23A 0.3733 -0.1297 0.1882 0.106 Uiso calc 1 . .
    H H23B 0.4030 -0.0163 0.1566 0.106 Uiso calc 1 . .
    H H23C 0.3933 -0.1195 0.0962 0.106 Uiso calc 1 . .
    C C24 0.2881(2) 0.0413(2) 0.01819(18) 0.0623(9) Uani d 1 . .
    H H24A 0.2379 0.0715 -0.0076 0.075 Uiso calc 1 . .
    H H24B 0.3104 -0.0022 -0.0226 0.075 Uiso calc 1 . .
    H H24C 0.3237 0.1008 0.0378 0.075 Uiso calc 1 . .
    C C25 0.05597(16) -0.09281(17) 0.11911(13) 0.0384(5) Uani d 1 . .
    H H25A 0.0906 -0.1501 0.1043 0.046 Uiso calc 1 . .
    H H25B 0.0074 -0.0931 0.0796 0.046 Uiso calc 1 . .
    H H25C 0.0444 -0.1061 0.1751 0.046 Uiso calc 1 . .
    C C26 0.02969(14) 0.12177(18) 0.14662(15) 0.0371(5) Uani d 1 . .
    H H26A 0.0464 0.1978 0.1448 0.045 Uiso calc 1 . .
    H H26B 0.0219 0.1033 0.2031 0.045 Uiso calc 1 . .
    H H26C -0.0193 0.1117 0.1088 0.045 Uiso calc 1 . .
    C C27 0.07521(15) 0.58964(17) 0.12770(13) 0.0353(5) Uani d 1 . .
    S S4A 0.48251(10) -0.24864(15) 0.37611(11) 0.0429(4) Uani d 0.4 A 1
    F F4A 0.4352(6) -0.4487(7) 0.3753(8) 0.126(5) Uani d 0.4 A 1
    F F5A 0.3693(6) -0.3243(13) 0.4437(10) 0.173(8) Uani d 0.4 A 1
    F F6A 0.4788(6) -0.3941(10) 0.4918(6) 0.113(5) Uani d 0.4 A 1
    O O7A 0.5571(5) -0.2950(10) 0.3698(7) 0.068(2) Uani d 0.4 A 1
    O O8A 0.4295(10) -0.2279(15) 0.2996(9) 0.067(4) Uani d 0.4 A 1
    O O9A 0.4780(12) -0.1661(11) 0.4350(7) 0.125(6) Uani d 0.4 A 1
    C C28A 0.4392(8) -0.3598(9) 0.4252(8) 0.090(4) Uani d 0.4 A 1
    S S4B 0.4632(3) -0.3128(5) 0.3742(4) 0.0781(13) Uani d 0.2 B 2
    F F4B 0.5073(15) -0.1612(13) 0.4572(16) 0.125(10) Uani d 0.2 B 2
    F F5B 0.3966(12) -0.214(2) 0.4748(17) 0.124(10) Uani d 0.2 B 2
    F F6B 0.5118(12) -0.3220(14) 0.5283(8) 0.089(5) Uani d 0.2 B 2
    O O7B 0.4210(10) -0.4114(9) 0.3856(10) 0.063(5) Uani d 0.2 B 2
    O O8B 0.5444(5) -0.3400(14) 0.380(2) 0.098(9) Uani d 0.2 B 2
    O O9B 0.441(2) -0.2190(19) 0.323(2) 0.094(10) Uani d 0.2 B 2
    C C28B 0.4695(12) -0.2511(13) 0.4737(10) 0.131(13) Uani d 0.2 B 2
    S S4C 0.41337(10) -0.26601(16) 0.40330(12) 0.0500(4) Uani d 0.4 C 3
    F F4C 0.5126(9) -0.4124(11) 0.3749(7) 0.187(6) Uani d 0.4 C 3
    F F5C 0.5622(4) -0.2694(12) 0.4263(10) 0.169(6) Uani d 0.4 C 3
    F F6C 0.5134(7) -0.3747(11) 0.5027(8) 0.107(4) Uani d 0.4 C 3
    O O7C 0.3645(5) -0.3697(9) 0.3964(6) 0.080(3) Uani d 0.4 C 3
    O O8C 0.4107(9) -0.2271(13) 0.3201(8) 0.057(3) Uani d 0.4 C 3
    O O9C 0.4163(13) -0.1813(12) 0.4598(8) 0.146(9) Uani d 0.4 C 3
    C C28C 0.4981(4) -0.3400(5) 0.4304(4) 0.0430(15) Uani d 0.4 C 3
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ru1 N2 . 2.0705(16) ?
    Ru1 O1 . 2.0898(14) ?
    Ru1 N1 . 2.0905(16) ?
    Ru1 N3 . 2.105(2) ?
    Ru1 S2 . 2.2789(6) ?
    Ru1 S1 . 2.2845(6) ?
    S1 O2 . 1.480(2) ?
    S1 C23 . 1.781(4) ?
    S1 C24 . 1.787(2) ?
    S2 O3 . 1.4839(15) ?
    S2 C25 . 1.776(2) ?
    S2 C26 . 1.777(2) ?
    S3 O6 . 1.436(2) ?
    S3 O5 . 1.4407(17) ?
    S3 O4 . 1.4421(18) ?
    S3 C27 . 1.827(2) ?
    F1 C27 . 1.331(3) ?
    F2 C27 . 1.337(2) ?
    F3 C27 . 1.334(3) ?
    O1 C16 . 1.254(3) ?
    N2 C10 . 1.349(2) ?
    N2 C6 . 1.362(2) ?
    N1 C5 . 1.348(2) ?
    N1 C1 . 1.355(2) ?
    N3 C15 . 1.338(3) ?
    N3 C11 . 1.366(3) ?
    C1 C2 . 1.389(3) ?
    C1 C6 . 1.473(3) ?
    C2 C3 . 1.386(3) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.383(3) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.383(3) ?
    C4 H4 . 0.9500 ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.389(3) ?
    C7 C8 . 1.384(3) ?
    C7 H7 . 0.9500 ?
    C8 C9 . 1.375(3) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.382(3) ?
    C9 H9 . 0.9500 ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.384(4) ?
    C11 C16 . 1.490(4) ?
    C12 C13 . 1.384(5) ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.359(6) ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.378(5) ?
    C14 H14 . 0.9500 ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.477(3) ?
    C17 C18 . 1.384(4) ?
    C17 C22 . 1.384(4) ?
    C18 C19 . 1.391(4) ?
    C18 H18 . 0.9500 ?
    C19 C20 . 1.360(5) ?
    C19 H19 . 0.9500 ?
    C20 C21 . 1.377(5) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.396(4) ?
    C21 H21 . 0.9500 ?
    C22 H22 . 0.9500 ?
    C23 H23A . 0.9800 ?
    C23 H23B . 0.9800 ?
    C23 H23C . 0.9800 ?
    C24 H24A . 0.9800 ?
    C24 H24B . 0.9800 ?
    C24 H24C . 0.9800 ?
    C25 H25A . 0.9800 ?
    C25 H25B . 0.9800 ?
    C25 H25C . 0.9800 ?
    C26 H26A . 0.9800 ?
    C26 H26B . 0.9800 ?
    C26 H26C . 0.9800 ?
    S4A O9A . 1.409(12) ?
    S4A O7A . 1.435(8) ?
    S4A O8A . 1.456(11) ?
    S4A C28A . 1.806(10) ?
    F4A C28A . 1.359(13) ?
    F5A C28A . 1.367(11) ?
    F6A C28A . 1.267(15) ?
    S4B O8B . 1.438(5) ?
    S4B O9B . 1.439(5) ?
    S4B O7B . 1.444(5) ?
    S4B C28B . 1.784(16) ?
    F4B C28B . 1.335(16) ?
    F5B C28B . 1.350(18) ?
    F6B C28B . 1.375(16) ?
    S4C O9C . 1.387(13) ?
    S4C O8C . 1.435(11) ?
    S4C O7C . 1.526(9) ?
    S4C C28C . 1.730(6) ?
    F4C C28C . 1.323(11) ?
    F5C C28C . 1.421(11) ?
    F6C C28C . 1.245(11) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N2 Ru1 O1 . . 169.28(6) ?
    N2 Ru1 N1 . . 78.46(6) ?
    O1 Ru1 N1 . . 92.98(6) ?
    N2 Ru1 N3 . . 95.27(7) ?
    O1 Ru1 N3 . . 77.20(7) ?
    N1 Ru1 N3 . . 83.51(7) ?
    N2 Ru1 S2 . . 94.50(5) ?
    O1 Ru1 S2 . . 92.67(5) ?
    N1 Ru1 S2 . . 95.17(5) ?
    N3 Ru1 S2 . . 169.66(5) ?
    N2 Ru1 S1 . . 96.77(5) ?
    O1 Ru1 S1 . . 91.43(4) ?
    N1 Ru1 S1 . . 174.49(5) ?
    N3 Ru1 S1 . . 94.26(6) ?
    S2 Ru1 S1 . . 87.93(3) ?
    O2 S1 C23 . . 106.67(18) ?
    O2 S1 C24 . . 107.89(15) ?
    C23 S1 C24 . . 100.07(16) ?
    O2 S1 Ru1 . . 116.32(9) ?
    C23 S1 Ru1 . . 112.34(14) ?
    C24 S1 Ru1 . . 112.18(9) ?
    O3 S2 C25 . . 107.45(10) ?
    O3 S2 C26 . . 106.81(11) ?
    C25 S2 C26 . . 100.20(12) ?
    O3 S2 Ru1 . . 113.90(8) ?
    C25 S2 Ru1 . . 114.67(8) ?
    C26 S2 Ru1 . . 112.67(8) ?
    O6 S3 O5 . . 115.46(12) ?
    O6 S3 O4 . . 114.59(12) ?
    O5 S3 O4 . . 114.90(12) ?
    O6 S3 C27 . . 103.23(11) ?
    O5 S3 C27 . . 103.57(10) ?
    O4 S3 C27 . . 102.65(10) ?
    C16 O1 Ru1 . . 116.30(14) ?
    C10 N2 C6 . . 117.79(16) ?
    C10 N2 Ru1 . . 127.01(13) ?
    C6 N2 Ru1 . . 115.09(13) ?
    C5 N1 C1 . . 118.88(17) ?
    C5 N1 Ru1 . . 125.73(13) ?
    C1 N1 Ru1 . . 114.87(12) ?
    C15 N3 C11 . . 117.6(2) ?
    C15 N3 Ru1 . . 128.15(19) ?
    C11 N3 Ru1 . . 114.06(16) ?
    N1 C1 C2 . . 121.35(18) ?
    N1 C1 C6 . . 115.02(16) ?
    C2 C1 C6 . . 123.63(18) ?
    C3 C2 C1 . . 119.3(2) ?
    C3 C2 H2 . . 120.3 ?
    C1 C2 H2 . . 120.3 ?
    C4 C3 C2 . . 119.3(2) ?
    C4 C3 H3 . . 120.4 ?
    C2 C3 H3 . . 120.4 ?
    C3 C4 C5 . . 118.88(19) ?
    C3 C4 H4 . . 120.6 ?
    C5 C4 H4 . . 120.6 ?
    N1 C5 C4 . . 122.32(19) ?
    N1 C5 H5 . . 118.8 ?
    C4 C5 H5 . . 118.8 ?
    N2 C6 C7 . . 121.39(18) ?
    N2 C6 C1 . . 115.48(16) ?
    C7 C6 C1 . . 123.12(18) ?
    C8 C7 C6 . . 119.78(19) ?
    C8 C7 H7 . . 120.1 ?
    C6 C7 H7 . . 120.1 ?
    C9 C8 C7 . . 118.90(19) ?
    C9 C8 H8 . . 120.6 ?
    C7 C8 H8 . . 120.6 ?
    C8 C9 C10 . . 119.0(2) ?
    C8 C9 H9 . . 120.5 ?
    C10 C9 H9 . . 120.5 ?
    N2 C10 C9 . . 123.08(19) ?
    N2 C10 H10 . . 118.5 ?
    C9 C10 H10 . . 118.5 ?
    N3 C11 C12 . . 121.7(3) ?
    N3 C11 C16 . . 113.3(2) ?
    C12 C11 C16 . . 124.7(3) ?
    C11 C12 C13 . . 118.5(3) ?
    C11 C12 H12 . . 120.7 ?
    C13 C12 H12 . . 120.7 ?
    C14 C13 C12 . . 120.2(4) ?
    C14 C13 H13 . . 119.9 ?
    C12 C13 H13 . . 119.9 ?
    C13 C14 C15 . . 118.5(3) ?
    C13 C14 H14 . . 120.7 ?
    C15 C14 H14 . . 120.7 ?
    N3 C15 C14 . . 123.3(3) ?
    N3 C15 H15 . . 118.3 ?
    C14 C15 H15 . . 118.3 ?
    O1 C16 C17 . . 119.2(2) ?
    O1 C16 C11 . . 117.7(2) ?
    C17 C16 C11 . . 123.2(2) ?
    C18 C17 C22 . . 119.6(3) ?
    C18 C17 C16 . . 118.3(2) ?
    C22 C17 C16 . . 122.0(3) ?
    C17 C18 C19 . . 119.8(3) ?
    C17 C18 H18 . . 120.1 ?
    C19 C18 H18 . . 120.1 ?
    C20 C19 C18 . . 120.7(3) ?
    C20 C19 H19 . . 119.7 ?
    C18 C19 H19 . . 119.7 ?
    C19 C20 C21 . . 120.0(3) ?
    C19 C20 H20 . . 120.0 ?
    C21 C20 H20 . . 120.0 ?
    C20 C21 C22 . . 120.2(3) ?
    C20 C21 H21 . . 119.9 ?
    C22 C21 H21 . . 119.9 ?
    C17 C22 C21 . . 119.6(3) ?
    C17 C22 H22 . . 120.2 ?
    C21 C22 H22 . . 120.2 ?
    S1 C23 H23A . . 109.5 ?
    S1 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    S1 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
    S1 C24 H24A . . 109.5 ?
    S1 C24 H24B . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    S1 C24 H24C . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    S2 C25 H25A . . 109.5 ?
    S2 C25 H25B . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    S2 C25 H25C . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 109.5 ?
    S2 C26 H26A . . 109.5 ?
    S2 C26 H26B . . 109.5 ?
    H26A C26 H26B . . 109.5 ?
    S2 C26 H26C . . 109.5 ?
    H26A C26 H26C . . 109.5 ?
    H26B C26 H26C . . 109.5 ?
    F1 C27 F3 . . 106.99(18) ?
    F1 C27 F2 . . 107.71(19) ?
    F3 C27 F2 . . 107.51(18) ?
    F1 C27 S3 . . 112.25(15) ?
    F3 C27 S3 . . 111.65(16) ?
    F2 C27 S3 . . 110.50(14) ?
    O9A S4A O7A . . 118.8(9) ?
    O9A S4A O8A . . 111.5(10) ?
    O7A S4A O8A . . 117.8(9) ?
    O9A S4A C28A . . 99.8(8) ?
    O7A S4A C28A . . 100.1(5) ?
    O8A S4A C28A . . 105.2(8) ?
    F6A C28A F4A . . 102.6(10) ?
    F6A C28A F5A . . 107.5(10) ?
    F4A C28A F5A . . 115.1(15) ?
    F6A C28A S4A . . 115.1(11) ?
    F4A C28A S4A . . 109.1(8) ?
    F5A C28A S4A . . 107.6(7) ?
    O8B S4B O9B . . 113.5(17) ?
    O8B S4B O7B . . 108.0(11) ?
    O9B S4B O7B . . 130.5(15) ?
    O8B S4B C28B . . 96.7(14) ?
    O9B S4B C28B . . 99.2(19) ?
    O7B S4B C28B . . 101.5(9) ?
    F4B C28B F5B . . 102(2) ?
    F4B C28B F6B . . 115(2) ?
    F5B C28B F6B . . 128(2) ?
    F4B C28B S4B . . 97.4(14) ?
    F5B C28B S4B . . 103.3(14) ?
    F6B C28B S4B . . 105.8(12) ?
    O9C S4C O8C . . 111.9(9) ?
    O9C S4C O7C . . 129.7(10) ?
    O8C S4C O7C . . 105.8(8) ?
    O9C S4C C28C . . 106.4(7) ?
    O8C S4C C28C . . 108.6(7) ?
    O7C S4C C28C . . 91.3(5) ?
    F6C C28C F4C . . 112.7(9) ?
    F6C C28C F5C . . 101.6(10) ?
    F4C C28C F5C . . 98.4(10) ?
    F6C C28C S4C . . 118.1(7) ?
    F4C C28C S4C . . 115.0(7) ?
    F5C C28C S4C . . 108.0(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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C5 N1 C1 C2 . . . . -0.3(3) ?
    Ru1 N1 C1 C2 . . . . 171.93(17) ?
    C5 N1 C1 C6 . . . . 179.25(19) ?
    Ru1 N1 C1 C6 . . . . -8.5(2) ?
    N1 C1 C2 C3 . . . . -0.5(4) ?
    C6 C1 C2 C3 . . . . -180.0(2) ?
    C1 C2 C3 C4 . . . . 0.9(4) ?
    C2 C3 C4 C5 . . . . -0.7(4) ?
    C1 N1 C5 C4 . . . . 0.6(3) ?
    Ru1 N1 C5 C4 . . . . -170.71(16) ?
    C3 C4 C5 N1 . . . . -0.1(3) ?
    C10 N2 C6 C7 . . . . 2.2(3) ?
    Ru1 N2 C6 C7 . . . . -174.22(18) ?
    C10 N2 C6 C1 . . . . -176.9(2) ?
    Ru1 N2 C6 C1 . . . . 6.7(2) ?
    N1 C1 C6 N2 . . . . 1.3(3) ?
    C2 C1 C6 N2 . . . . -179.2(2) ?
    N1 C1 C6 C7 . . . . -177.8(2) ?
    C2 C1 C6 C7 . . . . 1.7(4) ?
    N2 C6 C7 C8 . . . . -1.2(4) ?
    C1 C6 C7 C8 . . . . 177.8(2) ?
    C6 C7 C8 C9 . . . . -1.0(4) ?
    C7 C8 C9 C10 . . . . 2.1(4) ?
    C6 N2 C10 C9 . . . . -1.1(4) ?
    Ru1 N2 C10 C9 . . . . 174.88(18) ?
    C8 C9 C10 N2 . . . . -1.1(4) ?
    C15 N3 C11 C12 . . . . 2.9(5) ?
    Ru1 N3 C11 C12 . . . . 178.7(3) ?
    C15 N3 C11 C16 . . . . 177.0(3) ?
    Ru1 N3 C11 C16 . . . . -7.2(3) ?
    N3 C11 C12 C13 . . . . -1.3(7) ?
    C16 C11 C12 C13 . . . . -174.7(4) ?
    C11 C12 C13 C14 . . . . 0.3(9) ?
    C12 C13 C14 C15 . . . . -1.0(9) ?
    C11 N3 C15 C14 . . . . -3.7(6) ?
    Ru1 N3 C15 C14 . . . . -178.7(3) ?
    C13 C14 C15 N3 . . . . 2.7(8) ?
    Ru1 O1 C16 C17 . . . . -170.77(17) ?
    Ru1 O1 C16 C11 . . . . 10.7(3) ?
    N3 C11 C16 O1 . . . . -2.2(4) ?
    C12 C11 C16 O1 . . . . 171.7(3) ?
    N3 C11 C16 C17 . . . . 179.4(2) ?
    C12 C11 C16 C17 . . . . -6.7(5) ?
    O1 C16 C17 C18 . . . . -42.3(3) ?
    C11 C16 C17 C18 . . . . 136.2(3) ?
    O1 C16 C17 C22 . . . . 134.7(3) ?
    C11 C16 C17 C22 . . . . -46.8(4) ?
    C22 C17 C18 C19 . . . . 1.0(4) ?
    C16 C17 C18 C19 . . . . 178.1(3) ?
    C17 C18 C19 C20 . . . . -1.9(5) ?
    C18 C19 C20 C21 . . . . 1.3(5) ?
    C19 C20 C21 C22 . . . . 0.3(5) ?
    C18 C17 C22 C21 . . . . 0.6(4) ?
    C16 C17 C22 C21 . . . . -176.4(3) ?
    C20 C21 C22 C17 . . . . -1.3(5) ?
    O6 S3 C27 F1 . . . . -63.67(19) ?
    O5 S3 C27 F1 . . . . 57.06(19) ?
    O4 S3 C27 F1 . . . . 176.93(17) ?
    O6 S3 C27 F3 . . . . 176.19(15) ?
    O5 S3 C27 F3 . . . . -63.08(18) ?
    O4 S3 C27 F3 . . . . 56.79(18) ?
    O6 S3 C27 F2 . . . . 56.59(19) ?
    O5 S3 C27 F2 . . . . 177.32(17) ?
    O4 S3 C27 F2 . . . . -62.81(19) ?
    O9A S4A C28A F6A . . . . -67.7(12) ?
    O7A S4A C28A F6A . . . . 54.1(11) ?
    O8A S4A C28A F6A . . . . 176.8(13) ?
    O9A S4A C28A F4A . . . . 177.6(10) ?
    O7A S4A C28A F4A . . . . -60.6(10) ?
    O8A S4A C28A F4A . . . . 62.1(12) ?
    O9A S4A C28A F5A . . . . 52.1(14) ?
    O7A S4A C28A F5A . . . . 173.9(13) ?
    O8A S4A C28A F5A . . . . -63.5(15) ?
    O8B S4B C28B F4B . . . . 71.2(17) ?
    O9B S4B C28B F4B . . . . -44(2) ?
    O7B S4B C28B F4B . . . . -178.8(17) ?
    O8B S4B C28B F5B . . . . 175.8(18) ?
    O9B S4B C28B F5B . . . . 61(2) ?
    O7B S4B C28B F5B . . . . -74.2(18) ?
    O8B S4B C28B F6B . . . . -47.7(17) ?
    O9B S4B C28B F6B . . . . -162.9(19) ?
    O7B S4B C28B F6B . . . . 62.3(16) ?
    O9C S4C C28C F6C . . . . 54.8(13) ?
    O8C S4C C28C F6C . . . . 175.4(12) ?
    O7C S4C C28C F6C . . . . -77.4(10) ?
    O9C S4C C28C F4C . . . . -168.2(13) ?
    O8C S4C C28C F4C . . . . -47.6(12) ?
    O7C S4C C28C F4C . . . . 59.5(10) ?
    O9C S4C C28C F5C . . . . -59.5(12) ?
    O8C S4C C28C F5C . . . . 61.0(11) ?
    O7C S4C C28C F5C . . . . 168.2(9) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C5 H5 O5 1_555 0.95 2.56 3.436(3) 152
    C26 H26A O5 1_555 0.98 2.57 3.543(3) 171
    C4 H4 O4 1_555 0.95 2.55 3.184(3) 125
    C5 H5 O4 1_555 0.95 2.63 3.236(3) 122
    C9 H9 O4 1_545 0.95 2.54 3.314(3) 139
    C25 H25A F2 1_545 0.98 2.65 3.067(2) 106
    C25 H25C O6 2_545 0.98 2.49 3.404(3) 156
    C26 H26B O6 2_545 0.98 2.67 3.530(3) 146
    C25 H25C O6 2_545 0.98 2.49 3.404(3) 1556
    C26 H26B O6 2_545 0.98 2.67 3.530(3) 146
data_Squeezed_model
_chemical_formula_moiety     'C28 H29 F6 N3 O9 Ru S4'
_chemical_formula_sum     'C28 H29 F6 N3 O9 Ru S4'
_chemical_formula_weight     894.85
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 1 21/c 1'
_space_group_name_Hall     '-P 2ybc'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
    1 '+X,+Y,+Z'
    2 '-X,1/2+Y,1/2-Z'
    3 '-X,-Y,-Z'
    4 '+X,-1/2-Y,-1/2+Z'
_cell_length_a     17.3772(4)
_cell_length_b     12.2931(2)
_cell_length_c     16.3443(4)
_cell_angle_alpha     90.0000
_cell_angle_beta     98.895(2)
_cell_angle_gamma     90.0000
_cell_volume     3449.47(13)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     31997
_cell_measurement_theta_min     2.16
_cell_measurement_theta_max     30.50
_cell_measurement_temperature     173
_exptl_crystal_description     block
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.100
_exptl_crystal_size_mid     0.050
_exptl_crystal_size_min     0.050
_exptl_crystal_density_diffrn     1.723
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1808.00
_exptl_absorpt_coefficient_mu     0.785
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_absorpt_correction_T_min     0.921
_exptl_absorpt_correction_T_max     0.962
_diffrn_ambient_temperature     173
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Rigaku Mercury70'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     14.629
_diffrn_reflns_number     42165
_diffrn_reflns_av_R_equivalents     0.0185
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_theta_min     2.038
_diffrn_reflns_theta_max     30.349
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.898
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -23
_diffrn_reflns_limit_h_max     23
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
    Refinement was performed using all reflections. The weighted
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total     9317
_reflns_number_gt     8290
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_all     0.0370
_refine_ls_R_factor_gt     0.0315
_refine_ls_wR_factor_gt     0.0687
_refine_ls_wR_factor_ref     0.0712
_refine_ls_goodness_of_fit_ref     1.051
_refine_ls_number_reflns     9317
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'w = 1/[σ²(Fo²)+(0.0242P)²+3.2481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_diff_density_max     0.84
_refine_diff_density_min     -0.88
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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 for Crystallography Vol. C, Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                'International Tables for Crystallography Vol. C, Table 6.1.1.4'
    'F' 'F' 0.0171 0.0103
   'International Tables for Crystallography Vol. C, Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
   'International Tables for Crystallography Vol. C, Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
   'International Tables for Crystallography Vol. C, Tables 4.2.6.8 and 6.1.1.4'
    'Ru' 'Ru' -1.2594 0.8363
   'International Tables for Crystallography Vol. C, Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
   'International Tables for Crystallography Vol. C, Tables 4.2.6.8 and 6.1.1.4'
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_structure_solution
;
SIR2014 (Burla et al.,  2015)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2019), publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ru Ru1 0.21892(2) 0.05017(2) 0.20103(2) 0.02636(4) Uani d 1 . .
    S S1 0.27378(4) -0.04295(4) 0.10370(3) 0.04980(16) Uani d 1 . .
    S S2 0.10234(3) 0.03559(3) 0.11611(3) 0.02876(9) Uani d 1 . .
    S S3 0.07627(3) 0.46067(4) 0.18348(3) 0.03408(10) Uani d 1 . .
    F F1 0.03507(9) 0.58331(11) 0.05157(7) 0.0488(3) Uani d 1 . .
    F F2 0.04294(9) 0.66787(9) 0.16804(8) 0.0479(3) Uani d 1 . .
    F F3 0.14705(8) 0.62215(11) 0.12006(8) 0.0489(3) Uani d 1 . .
    O O1 0.24409(8) 0.19932(10) 0.14977(8) 0.0332(3) Uani d 1 . .
    O O2 0.23263(14) -0.14250(13) 0.07011(10) 0.0683(6) Uani d 1 . .
    O O3 0.10620(9) 0.06063(12) 0.02799(8) 0.0404(3) Uani d 1 . .
    O O4 0.12550(11) 0.48452(12) 0.26071(9) 0.0484(4) Uani d 1 . .
    O O5 0.10880(11) 0.38527(12) 0.13066(10) 0.0479(4) Uani d 1 . .
    O O6 -0.00432(10) 0.44374(13) 0.19013(10) 0.0483(4) Uani d 1 . .
    N N2 0.20000(9) -0.08312(11) 0.27273(9) 0.0272(3) Uani d 1 . .
    N N1 0.17312(9) 0.12391(11) 0.29822(8) 0.0248(3) Uani d 1 . .
    N N3 0.32653(10) 0.09260(15) 0.27153(12) 0.0407(4) Uani d 1 . .
    C C1 0.16540(11) 0.05712(14) 0.36240(10) 0.0280(3) Uani d 1 . .
    C C2 0.14500(13) 0.09717(16) 0.43552(11) 0.0369(4) Uani d 1 . .
    H H2 0.1394 0.0492 0.4798 0.044 Uiso calc 1 . .
    C C3 0.13283(14) 0.20795(16) 0.44327(12) 0.0399(5) Uani d 1 . .
    H H3 0.1196 0.2368 0.4932 0.048 Uiso calc 1 . .
    C C4 0.14025(12) 0.27582(15) 0.37749(12) 0.0350(4) Uani d 1 . .
    H H4 0.1317 0.3518 0.3813 0.042 Uiso calc 1 . .
    C C5 0.16035(11) 0.23127(14) 0.30601(11) 0.0293(4) Uani d 1 . .
    H H5 0.1653 0.2780 0.2608 0.035 Uiso calc 1 . .
    C C6 0.17960(11) -0.05895(14) 0.34786(10) 0.0283(3) Uani d 1 . .
    C C7 0.17188(14) -0.13966(15) 0.40550(11) 0.0384(4) Uani d 1 . .
    H H7 0.1587 -0.1210 0.4580 0.046 Uiso calc 1 . .
    C C8 0.18354(14) -0.24735(16) 0.38619(12) 0.0415(5) Uani d 1 . .
    H H8 0.1792 -0.3032 0.4254 0.050 Uiso calc 1 . .
    C C9 0.20157(13) -0.27230(15) 0.30937(12) 0.0381(4) Uani d 1 . .
    H H9 0.2082 -0.3458 0.2940 0.046 Uiso calc 1 . .
    C C10 0.20995(13) -0.18874(14) 0.25485(11) 0.0347(4) Uani d 1 . .
    H H10 0.2233 -0.2066 0.2023 0.042 Uiso calc 1 . .
    C C11 0.35012(13) 0.1962(2) 0.25811(17) 0.0520(6) Uani d 1 . .
    C C12 0.41880(17) 0.2384(3) 0.3007(2) 0.0890(12) Uani d 1 . .
    H H12 0.4349 0.3101 0.2901 0.107 Uiso calc 1 . .
    C C13 0.4635(2) 0.1735(4) 0.3593(3) 0.1220(19) Uani d 1 . .
    H H13 0.5106 0.2009 0.3894 0.146 Uiso calc 1 . .
    C C14 0.43982(19) 0.0708(3) 0.3736(3) 0.0986(14) Uani d 1 . .
    H H14 0.4704 0.0253 0.4128 0.118 Uiso calc 1 . .
    C C15 0.37040(15) 0.0341(2) 0.32992(19) 0.0651(8) Uani d 1 . .
    H H15 0.3529 -0.0364 0.3420 0.078 Uiso calc 1 . .
    C C16 0.29956(12) 0.25231(17) 0.18902(14) 0.0402(5) Uani d 1 . .
    C C17 0.31303(13) 0.36515(17) 0.16368(15) 0.0438(5) Uani d 1 . .
    C C18 0.30677(16) 0.3878(2) 0.07994(17) 0.0542(6) Uani d 1 . .
    H H18 0.2957 0.3310 0.0404 0.065 Uiso calc 1 . .
    C C19 0.31671(18) 0.4937(2) 0.0538(2) 0.0654(8) Uani d 1 . .
    H H19 0.3138 0.5086 -0.0036 0.079 Uiso calc 1 . .
    C C20 0.33052(17) 0.5763(2) 0.1096(2) 0.0704(9) Uani d 1 . .
    H H20 0.3363 0.6486 0.0909 0.084 Uiso calc 1 . .
    C C21 0.33610(17) 0.5550(2) 0.1931(2) 0.0714(9) Uani d 1 . .
    H H21 0.3455 0.6127 0.2319 0.086 Uiso calc 1 . .
    C C22 0.32804(16) 0.4488(2) 0.2206(2) 0.0585(6) Uani d 1 . .
    H H22 0.3328 0.4339 0.2782 0.070 Uiso calc 1 . .
    C C23 0.3718(2) -0.0814(3) 0.1402(2) 0.0882(13) Uani d 1 . .
    H H23A 0.3733 -0.1289 0.1886 0.106 Uiso calc 1 . .
    H H23B 0.4031 -0.0162 0.1558 0.106 Uiso calc 1 . .
    H H23C 0.3931 -0.1203 0.0963 0.106 Uiso calc 1 . .
    C C24 0.28800(18) 0.0412(2) 0.01821(15) 0.0621(8) Uani d 1 . .
    H H24A 0.2379 0.0715 -0.0075 0.075 Uiso calc 1 . .
    H H24B 0.3102 -0.0023 -0.0226 0.075 Uiso calc 1 . .
    H H24C 0.3237 0.1007 0.0378 0.075 Uiso calc 1 . .
    C C25 0.05595(14) -0.09282(15) 0.11908(12) 0.0382(4) Uani d 1 . .
    H H25A 0.0906 -0.1501 0.1045 0.046 Uiso calc 1 . .
    H H25B 0.0075 -0.0932 0.0794 0.046 Uiso calc 1 . .
    H H25C 0.0441 -0.1060 0.1749 0.046 Uiso calc 1 . .
    C C26 0.02972(12) 0.12184(16) 0.14662(13) 0.0371(4) Uani d 1 . .
    H H26A 0.0462 0.1979 0.1442 0.045 Uiso calc 1 . .
    H H26B 0.0224 0.1040 0.2033 0.045 Uiso calc 1 . .
    H H26C -0.0194 0.1113 0.1091 0.045 Uiso calc 1 . .
    C C27 0.07526(13) 0.58962(15) 0.12773(12) 0.0356(4) Uani d 1 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ru1 N2 . 2.0702(14) ?
    Ru1 O1 . 2.0900(12) ?
    Ru1 N1 . 2.0904(14) ?
    Ru1 N3 . 2.1047(18) ?
    Ru1 S2 . 2.2789(5) ?
    Ru1 S1 . 2.2844(5) ?
    S1 O2 . 1.480(2) ?
    S1 C23 . 1.780(3) ?
    S1 C24 . 1.786(2) ?
    S2 O3 . 1.4843(13) ?
    S2 C25 . 1.7765(19) ?
    S2 C26 . 1.778(2) ?
    S3 O6 . 1.4364(17) ?
    S3 O5 . 1.4405(15) ?
    S3 O4 . 1.4414(16) ?
    S3 C27 . 1.8270(19) ?
    F1 C27 . 1.332(2) ?
    F2 C27 . 1.338(2) ?
    F3 C27 . 1.334(2) ?
    O1 C16 . 1.254(3) ?
    N2 C10 . 1.348(2) ?
    N2 C6 . 1.363(2) ?
    N1 C5 . 1.348(2) ?
    N1 C1 . 1.355(2) ?
    N3 C15 . 1.336(3) ?
    N3 C11 . 1.366(3) ?
    C1 C2 . 1.388(2) ?
    C1 C6 . 1.474(2) ?
    C2 C3 . 1.387(3) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.383(3) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.383(3) ?
    C4 H4 . 0.9500 ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.389(2) ?
    C7 C8 . 1.383(3) ?
    C7 H7 . 0.9500 ?
    C8 C9 . 1.375(3) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.382(3) ?
    C9 H9 . 0.9500 ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.386(4) ?
    C11 C16 . 1.489(3) ?
    C12 C13 . 1.387(4) ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.359(5) ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.379(4) ?
    C14 H14 . 0.9500 ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.477(3) ?
    C17 C22 . 1.384(4) ?
    C17 C18 . 1.384(3) ?
    C18 C19 . 1.390(3) ?
    C18 H18 . 0.9500 ?
    C19 C20 . 1.360(4) ?
    C19 H19 . 0.9500 ?
    C20 C21 . 1.378(5) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.395(4) ?
    C21 H21 . 0.9500 ?
    C22 H22 . 0.9500 ?
    C23 H23A . 0.9800 ?
    C23 H23B . 0.9800 ?
    C23 H23C . 0.9800 ?
    C24 H24A . 0.9800 ?
    C24 H24B . 0.9800 ?
    C24 H24C . 0.9800 ?
    C25 H25A . 0.9800 ?
    C25 H25B . 0.9800 ?
    C25 H25C . 0.9800 ?
    C26 H26A . 0.9800 ?
    C26 H26B . 0.9800 ?
    C26 H26C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N2 Ru1 O1 . . 169.32(6) ?
    N2 Ru1 N1 . . 78.50(5) ?
    O1 Ru1 N1 . . 92.98(5) ?
    N2 Ru1 N3 . . 95.26(6) ?
    O1 Ru1 N3 . . 77.22(6) ?
    N1 Ru1 N3 . . 83.51(7) ?
    N2 Ru1 S2 . . 94.50(4) ?
    O1 Ru1 S2 . . 92.65(4) ?
    N1 Ru1 S2 . . 95.15(4) ?
    N3 Ru1 S2 . . 169.67(5) ?
    N2 Ru1 S1 . . 96.74(4) ?
    O1 Ru1 S1 . . 91.42(4) ?
    N1 Ru1 S1 . . 174.50(4) ?
    N3 Ru1 S1 . . 94.26(6) ?
    S2 Ru1 S1 . . 87.93(2) ?
    O2 S1 C23 . . 106.70(16) ?
    O2 S1 C24 . . 107.83(13) ?
    C23 S1 C24 . . 100.07(14) ?
    O2 S1 Ru1 . . 116.31(8) ?
    C23 S1 Ru1 . . 112.37(12) ?
    C24 S1 Ru1 . . 112.18(8) ?
    O3 S2 C25 . . 107.43(9) ?
    O3 S2 C26 . . 106.80(9) ?
    C25 S2 C26 . . 100.23(10) ?
    O3 S2 Ru1 . . 113.91(7) ?
    C25 S2 Ru1 . . 114.69(7) ?
    C26 S2 Ru1 . . 112.64(7) ?
    O6 S3 O5 . . 115.44(10) ?
    O6 S3 O4 . . 114.63(10) ?
    O5 S3 O4 . . 114.90(10) ?
    O6 S3 C27 . . 103.25(10) ?
    O5 S3 C27 . . 103.52(9) ?
    O4 S3 C27 . . 102.64(9) ?
    C16 O1 Ru1 . . 116.26(12) ?
    C10 N2 C6 . . 117.74(15) ?
    C10 N2 Ru1 . . 127.07(12) ?
    C6 N2 Ru1 . . 115.07(11) ?
    C5 N1 C1 . . 118.87(15) ?
    C5 N1 Ru1 . . 125.74(12) ?
    C1 N1 Ru1 . . 114.86(11) ?
    C15 N3 C11 . . 117.7(2) ?
    C15 N3 Ru1 . . 128.20(17) ?
    C11 N3 Ru1 . . 113.98(14) ?
    N1 C1 C2 . . 121.36(16) ?
    N1 C1 C6 . . 115.02(14) ?
    C2 C1 C6 . . 123.62(16) ?
    C3 C2 C1 . . 119.32(17) ?
    C3 C2 H2 . . 120.3 ?
    C1 C2 H2 . . 120.3 ?
    C4 C3 C2 . . 119.19(17) ?
    C4 C3 H3 . . 120.4 ?
    C2 C3 H3 . . 120.4 ?
    C3 C4 C5 . . 118.95(17) ?
    C3 C4 H4 . . 120.5 ?
    C5 C4 H4 . . 120.5 ?
    N1 C5 C4 . . 122.31(16) ?
    N1 C5 H5 . . 118.8 ?
    C4 C5 H5 . . 118.8 ?
    N2 C6 C7 . . 121.42(16) ?
    N2 C6 C1 . . 115.46(14) ?
    C7 C6 C1 . . 123.11(16) ?
    C8 C7 C6 . . 119.74(17) ?
    C8 C7 H7 . . 120.1 ?
    C6 C7 H7 . . 120.1 ?
    C9 C8 C7 . . 118.95(17) ?
    C9 C8 H8 . . 120.5 ?
    C7 C8 H8 . . 120.5 ?
    C8 C9 C10 . . 118.98(17) ?
    C8 C9 H9 . . 120.5 ?
    C10 C9 H9 . . 120.5 ?
    N2 C10 C9 . . 123.11(17) ?
    N2 C10 H10 . . 118.4 ?
    C9 C10 H10 . . 118.4 ?
    N3 C11 C12 . . 121.6(2) ?
    N3 C11 C16 . . 113.4(2) ?
    C12 C11 C16 . . 124.7(2) ?
    C11 C12 C13 . . 118.6(3) ?
    C11 C12 H12 . . 120.7 ?
    C13 C12 H12 . . 120.7 ?
    C14 C13 C12 . . 120.1(3) ?
    C14 C13 H13 . . 120.0 ?
    C12 C13 H13 . . 120.0 ?
    C13 C14 C15 . . 118.6(3) ?
    C13 C14 H14 . . 120.7 ?
    C15 C14 H14 . . 120.7 ?
    N3 C15 C14 . . 123.4(3) ?
    N3 C15 H15 . . 118.3 ?
    C14 C15 H15 . . 118.3 ?
    O1 C16 C17 . . 119.14(19) ?
    O1 C16 C11 . . 117.65(18) ?
    C17 C16 C11 . . 123.2(2) ?
    C22 C17 C18 . . 119.5(2) ?
    C22 C17 C16 . . 122.1(2) ?
    C18 C17 C16 . . 118.3(2) ?
    C17 C18 C19 . . 119.8(3) ?
    C17 C18 H18 . . 120.1 ?
    C19 C18 H18 . . 120.1 ?
    C20 C19 C18 . . 120.7(3) ?
    C20 C19 H19 . . 119.6 ?
    C18 C19 H19 . . 119.6 ?
    C19 C20 C21 . . 120.0(3) ?
    C19 C20 H20 . . 120.0 ?
    C21 C20 H20 . . 120.0 ?
    C20 C21 C22 . . 120.1(3) ?
    C20 C21 H21 . . 119.9 ?
    C22 C21 H21 . . 119.9 ?
    C17 C22 C21 . . 119.8(3) ?
    C17 C22 H22 . . 120.1 ?
    C21 C22 H22 . . 120.1 ?
    S1 C23 H23A . . 109.5 ?
    S1 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    S1 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
    S1 C24 H24A . . 109.5 ?
    S1 C24 H24B . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    S1 C24 H24C . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    S2 C25 H25A . . 109.5 ?
    S2 C25 H25B . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    S2 C25 H25C . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 109.5 ?
    S2 C26 H26A . . 109.5 ?
    S2 C26 H26B . . 109.5 ?
    H26A C26 H26B . . 109.5 ?
    S2 C26 H26C . . 109.5 ?
    H26A C26 H26C . . 109.5 ?
    H26B C26 H26C . . 109.5 ?
    F1 C27 F3 . . 106.99(16) ?
    F1 C27 F2 . . 107.62(17) ?
    F3 C27 F2 . . 107.49(16) ?
    F1 C27 S3 . . 112.25(14) ?
    F3 C27 S3 . . 111.71(14) ?
    F2 C27 S3 . . 110.53(13) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C5 N1 C1 C2 . . . . -0.2(3) ?
    Ru1 N1 C1 C2 . . . . 171.93(15) ?
    C5 N1 C1 C6 . . . . 179.31(16) ?
    Ru1 N1 C1 C6 . . . . -8.5(2) ?
    N1 C1 C2 C3 . . . . -0.5(3) ?
    C6 C1 C2 C3 . . . . -180.0(2) ?
    C1 C2 C3 C4 . . . . 0.9(3) ?
    C2 C3 C4 C5 . . . . -0.6(3) ?
    C1 N1 C5 C4 . . . . 0.5(3) ?
    Ru1 N1 C5 C4 . . . . -170.68(14) ?
    C3 C4 C5 N1 . . . . -0.1(3) ?
    C10 N2 C6 C7 . . . . 2.2(3) ?
    Ru1 N2 C6 C7 . . . . -174.17(16) ?
    C10 N2 C6 C1 . . . . -176.87(17) ?
    Ru1 N2 C6 C1 . . . . 6.7(2) ?
    N1 C1 C6 N2 . . . . 1.2(2) ?
    C2 C1 C6 N2 . . . . -179.24(18) ?
    N1 C1 C6 C7 . . . . -177.82(19) ?
    C2 C1 C6 C7 . . . . 1.7(3) ?
    N2 C6 C7 C8 . . . . -1.3(3) ?
    C1 C6 C7 C8 . . . . 177.7(2) ?
    C6 C7 C8 C9 . . . . -0.9(4) ?
    C7 C8 C9 C10 . . . . 2.1(3) ?
    C6 N2 C10 C9 . . . . -1.0(3) ?
    Ru1 N2 C10 C9 . . . . 174.89(16) ?
    C8 C9 C10 N2 . . . . -1.1(3) ?
    C15 N3 C11 C12 . . . . 2.7(4) ?
    Ru1 N3 C11 C12 . . . . 178.5(3) ?
    C15 N3 C11 C16 . . . . 177.1(2) ?
    Ru1 N3 C11 C16 . . . . -7.1(3) ?
    N3 C11 C12 C13 . . . . -1.1(6) ?
    C16 C11 C12 C13 . . . . -174.8(4) ?
    C11 C12 C13 C14 . . . . 0.3(8) ?
    C12 C13 C14 C15 . . . . -1.1(8) ?
    C11 N3 C15 C14 . . . . -3.7(5) ?
    Ru1 N3 C15 C14 . . . . -178.8(3) ?
    C13 C14 C15 N3 . . . . 2.9(7) ?
    Ru1 O1 C16 C17 . . . . -170.77(15) ?
    Ru1 O1 C16 C11 . . . . 10.8(2) ?
    N3 C11 C16 O1 . . . . -2.3(3) ?
    C12 C11 C16 O1 . . . . 171.8(3) ?
    N3 C11 C16 C17 . . . . 179.3(2) ?
    C12 C11 C16 C17 . . . . -6.5(4) ?
    O1 C16 C17 C22 . . . . 134.7(2) ?
    C11 C16 C17 C22 . . . . -46.9(3) ?
    O1 C16 C17 C18 . . . . -42.3(3) ?
    C11 C16 C17 C18 . . . . 136.0(3) ?
    C22 C17 C18 C19 . . . . 0.9(4) ?
    C16 C17 C18 C19 . . . . 178.0(2) ?
    C17 C18 C19 C20 . . . . -1.8(4) ?
    C18 C19 C20 C21 . . . . 1.1(5) ?
    C19 C20 C21 C22 . . . . 0.4(5) ?
    C18 C17 C22 C21 . . . . 0.5(4) ?
    C16 C17 C22 C21 . . . . -176.5(2) ?
    C20 C21 C22 C17 . . . . -1.2(4) ?
    O6 S3 C27 F1 . . . . -63.58(16) ?
    O5 S3 C27 F1 . . . . 57.13(17) ?
    O4 S3 C27 F1 . . . . 176.98(15) ?
    O6 S3 C27 F3 . . . . 176.23(14) ?
    O5 S3 C27 F3 . . . . -63.06(16) ?
    O4 S3 C27 F3 . . . . 56.79(16) ?
    O6 S3 C27 F2 . . . . 56.58(17) ?
    O5 S3 C27 F2 . . . . 177.29(15) ?
    O4 S3 C27 F2 . . . . -62.86(17) ?
