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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989022010258/zn2022sup1.cif
Contains datablocks global, disordered_model, Squeezed_model

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989022010258/zn2022disordered_modelsup2.hkl
Contains datablock disordered_model

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989022010258/zn2022Squeezed_modelsup3.hkl
Contains datablock Squeezed_model

CCDC references: 2215310; 2215311

Computing details top

Data collection: CrystalClear-SM Expert (Rigaku, 2016) for disordered_model. For both structures, cell refinement: CrysAlis PRO (Rigaku OD, 2018); data reduction: CrysAlis PRO (Rigaku OD, 2018); program(s) used to solve structure: SIR2014 (Burla et al., 2015); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2020); software used to prepare material for publication: CrystalStructure (Rigaku, 2019), publCIF (Westrip, 2010).

(2,2'-Bipyridyl-κ2N,N')bis(dimethyl sulfoxide-κS)[phenyl(pyridin-2-yl)methanone-κ2N,O]ruthenium(II) bis(trifluoromethanesulfonate) (disordered_model) top
Crystal data top
[Ru(C10H8N2)(C12H9NO)(C2H6OS)2](CF3O3S)2F(000) = 1808.00
Mr = 894.85Dx = 1.723 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 17.3772 (4) ÅCell parameters from 31997 reflections
b = 12.2931 (2) Åθ = 2.2–30.5°
c = 16.3443 (4) ŵ = 0.79 mm1
β = 98.895 (2)°T = 173 K
V = 3449.47 (13) Å3Block, orange
Z = 40.10 × 0.05 × 0.05 mm
Data collection top
Rigaku Mercury70
diffractometer
8290 reflections with F2 > 2.0σ(F2)
Detector resolution: 14.629 pixels mm-1Rint = 0.019
ω scansθmax = 30.4°, θmin = 2.0°
Absorption correction: multi-scan
(CrysAlisPro; Rigaku OD, 2018)
h = 2323
Tmin = 0.921, Tmax = 0.962k = 1616
42165 measured reflectionsl = 2322
9317 independent reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081H-atom parameters constrained
S = 1.08 w = 1/[σ2(Fo2) + (0.0283P)2 + 3.9158P]
where P = (Fo2 + 2Fc2)/3
9317 reflections(Δ/σ)max = 0.001
608 parametersΔρmax = 0.86 e Å3
29 restraintsΔρmin = 0.87 e Å3
Primary atom site location: structure-invariant direct methods
Special details top

Geometry. 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.

Refinement. 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).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ru10.21892 (2)0.05017 (2)0.20103 (2)0.02633 (5)
S10.27377 (5)0.04295 (5)0.10369 (4)0.04978 (18)
S20.10233 (3)0.03559 (4)0.11611 (3)0.02870 (10)
S30.07625 (4)0.46067 (4)0.18347 (3)0.03402 (12)
F10.03511 (10)0.58328 (12)0.05158 (8)0.0487 (4)
F20.04294 (10)0.66781 (10)0.16804 (9)0.0480 (4)
F30.14701 (9)0.62211 (12)0.12006 (9)0.0489 (4)
O10.24410 (9)0.19932 (12)0.14980 (9)0.0332 (3)
O20.23265 (16)0.14256 (15)0.07013 (12)0.0683 (7)
O30.10620 (11)0.06064 (13)0.02803 (9)0.0403 (4)
O40.12551 (12)0.48455 (14)0.26074 (10)0.0484 (4)
O50.10877 (12)0.38520 (13)0.13067 (11)0.0479 (4)
O60.00431 (11)0.44379 (14)0.19017 (12)0.0484 (4)
N20.19998 (10)0.08308 (13)0.27279 (10)0.0272 (3)
N10.17314 (10)0.12390 (12)0.29825 (9)0.0247 (3)
N30.32656 (11)0.09263 (17)0.27151 (13)0.0406 (4)
C10.16540 (12)0.05711 (15)0.36240 (12)0.0279 (4)
C20.14501 (15)0.09718 (18)0.43554 (13)0.0369 (5)
H20.13940.04920.47980.044*
C30.13286 (16)0.20791 (18)0.44327 (14)0.0399 (5)
H30.11960.23680.49320.048*
C40.14022 (14)0.27586 (17)0.37750 (13)0.0350 (5)
H40.13160.35190.38130.042*
C50.16033 (12)0.23126 (15)0.30602 (13)0.0292 (4)
H50.16530.27800.26080.035*
C60.17955 (13)0.05890 (15)0.34785 (12)0.0282 (4)
C70.17177 (15)0.13966 (17)0.40547 (13)0.0384 (5)
H70.15840.12100.45790.046*
C80.18351 (16)0.24741 (18)0.38621 (14)0.0414 (5)
H80.17920.30320.42540.050*
C90.20155 (15)0.27232 (17)0.30936 (13)0.0381 (5)
H90.20820.34590.29400.046*
C100.20990 (14)0.18875 (16)0.25483 (13)0.0349 (5)
H100.22330.20660.20220.042*
C110.35019 (15)0.1962 (2)0.2582 (2)0.0520 (7)
C120.41884 (19)0.2382 (3)0.3007 (3)0.0886 (14)
H120.43510.30990.28990.106*
C130.4634 (2)0.1735 (4)0.3591 (4)0.121 (2)
H130.51060.20080.38910.145*
C140.4398 (2)0.0708 (4)0.3737 (3)0.0983 (16)
H140.47040.02550.41310.118*
C150.37045 (17)0.0340 (3)0.3300 (2)0.0649 (9)
H150.35300.03660.34200.078*
C160.29958 (14)0.25231 (19)0.18898 (16)0.0400 (5)
C170.31305 (14)0.3652 (2)0.16364 (17)0.0436 (5)
C180.30673 (18)0.3877 (2)0.07992 (19)0.0540 (7)
H180.29560.33100.04040.065*
C190.3167 (2)0.4937 (2)0.0537 (2)0.0652 (9)
H190.31400.50860.00370.078*
C200.33044 (19)0.5763 (2)0.1095 (3)0.0703 (10)
H200.33620.64860.09090.084*
C210.3360 (2)0.5550 (3)0.1929 (3)0.0716 (10)
H210.34530.61280.23180.086*
C220.32810 (18)0.4488 (2)0.2206 (2)0.0585 (7)
H220.33300.43390.27820.070*
C230.3719 (2)0.0815 (3)0.1403 (2)0.0880 (14)
H23A0.37330.12970.18820.106*
H23B0.40300.01630.15660.106*
H23C0.39330.11950.09620.106*
C240.2881 (2)0.0413 (2)0.01819 (18)0.0623 (9)
H24A0.23790.07150.00760.075*
H24B0.31040.00220.02260.075*
H24C0.32370.10080.03780.075*
C250.05597 (16)0.09281 (17)0.11911 (13)0.0384 (5)
H25A0.09060.15010.10430.046*
H25B0.00740.09310.07960.046*
H25C0.04440.10610.17510.046*
C260.02969 (14)0.12177 (18)0.14662 (15)0.0371 (5)
H26A0.04640.19780.14480.045*
H26B0.02190.10330.20310.045*
H26C0.01930.11170.10880.045*
C270.07521 (15)0.58964 (17)0.12770 (13)0.0353 (5)
S4A0.48251 (10)0.24864 (15)0.37611 (11)0.0429 (4)0.4
F4A0.4352 (6)0.4487 (7)0.3753 (8)0.126 (5)0.4
F5A0.3693 (6)0.3243 (13)0.4437 (10)0.173 (8)0.4
F6A0.4788 (6)0.3941 (10)0.4918 (6)0.113 (5)0.4
O7A0.5571 (5)0.2950 (10)0.3698 (7)0.068 (2)0.4
O8A0.4295 (10)0.2279 (15)0.2996 (9)0.067 (4)0.4
O9A0.4780 (12)0.1661 (11)0.4350 (7)0.125 (6)0.4
C28A0.4392 (8)0.3598 (9)0.4252 (8)0.090 (4)0.4
S4B0.4632 (3)0.3128 (5)0.3742 (4)0.0781 (13)0.2
F4B0.5073 (15)0.1612 (13)0.4572 (16)0.125 (10)0.2
F5B0.3966 (12)0.214 (2)0.4748 (17)0.124 (10)0.2
F6B0.5118 (12)0.3220 (14)0.5283 (8)0.089 (5)0.2
O7B0.4210 (10)0.4114 (9)0.3856 (10)0.063 (5)0.2
O8B0.5444 (5)0.3400 (14)0.380 (2)0.098 (9)0.2
O9B0.441 (2)0.2190 (19)0.323 (2)0.094 (10)0.2
C28B0.4695 (12)0.2511 (13)0.4737 (10)0.131 (13)0.2
S4C0.41337 (10)0.26601 (16)0.40330 (12)0.0500 (4)0.4
F4C0.5126 (9)0.4124 (11)0.3749 (7)0.187 (6)0.4
F5C0.5622 (4)0.2694 (12)0.4263 (10)0.169 (6)0.4
F6C0.5134 (7)0.3747 (11)0.5027 (8)0.107 (4)0.4
O7C0.3645 (5)0.3697 (9)0.3964 (6)0.080 (3)0.4
O8C0.4107 (9)0.2271 (13)0.3201 (8)0.057 (3)0.4
O9C0.4163 (13)0.1813 (12)0.4598 (8)0.146 (9)0.4
C28C0.4981 (4)0.3400 (5)0.4304 (4)0.0430 (15)0.4
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ru10.03761 (9)0.02047 (7)0.02264 (8)0.00535 (6)0.01015 (6)0.00556 (6)
S10.0815 (5)0.0380 (3)0.0382 (3)0.0272 (3)0.0356 (3)0.0154 (2)
S20.0468 (3)0.0203 (2)0.0192 (2)0.00074 (19)0.00577 (19)0.00434 (16)
S30.0545 (3)0.0198 (2)0.0293 (2)0.0034 (2)0.0115 (2)0.00168 (18)
F10.0732 (10)0.0421 (8)0.0295 (7)0.0040 (7)0.0041 (7)0.0053 (6)
F20.0813 (11)0.0224 (6)0.0434 (8)0.0104 (6)0.0190 (7)0.0012 (5)
F30.0626 (9)0.0412 (8)0.0459 (8)0.0064 (7)0.0174 (7)0.0077 (6)
O10.0419 (8)0.0264 (7)0.0339 (8)0.0030 (6)0.0139 (6)0.0078 (6)
O20.143 (2)0.0320 (9)0.0398 (10)0.0161 (11)0.0446 (12)0.0018 (8)
O30.0635 (11)0.0365 (8)0.0208 (7)0.0041 (8)0.0063 (7)0.0096 (6)
O40.0784 (13)0.0313 (8)0.0331 (8)0.0002 (8)0.0009 (8)0.0052 (7)
O50.0773 (13)0.0265 (8)0.0434 (9)0.0104 (8)0.0202 (9)0.0021 (7)
O60.0581 (11)0.0397 (9)0.0506 (10)0.0023 (8)0.0190 (9)0.0084 (8)
N20.0413 (9)0.0198 (7)0.0212 (7)0.0039 (6)0.0073 (7)0.0035 (6)
N10.0340 (8)0.0191 (7)0.0211 (7)0.0013 (6)0.0047 (6)0.0011 (6)
N30.0321 (9)0.0406 (10)0.0487 (11)0.0054 (8)0.0056 (8)0.0151 (9)
C10.0415 (11)0.0215 (8)0.0209 (8)0.0006 (8)0.0052 (7)0.0002 (7)
C20.0604 (14)0.0281 (10)0.0241 (9)0.0014 (10)0.0120 (9)0.0001 (8)
C30.0633 (15)0.0301 (11)0.0283 (10)0.0045 (10)0.0132 (10)0.0059 (8)
C40.0491 (13)0.0234 (9)0.0324 (10)0.0030 (9)0.0065 (9)0.0042 (8)
C50.0383 (11)0.0203 (8)0.0290 (9)0.0014 (8)0.0049 (8)0.0011 (7)
C60.0432 (11)0.0211 (8)0.0205 (8)0.0017 (8)0.0055 (8)0.0016 (7)
C70.0678 (15)0.0262 (10)0.0227 (9)0.0023 (10)0.0117 (10)0.0049 (8)
C80.0709 (16)0.0246 (10)0.0295 (10)0.0003 (10)0.0097 (11)0.0090 (8)
C90.0637 (15)0.0196 (9)0.0304 (10)0.0041 (9)0.0057 (10)0.0031 (8)
C100.0594 (14)0.0221 (9)0.0242 (9)0.0069 (9)0.0097 (9)0.0011 (7)
C110.0337 (12)0.0491 (15)0.0728 (19)0.0020 (11)0.0065 (12)0.0237 (14)
C120.0450 (17)0.077 (2)0.134 (4)0.0191 (16)0.0167 (19)0.049 (2)
C130.053 (2)0.113 (4)0.176 (5)0.028 (2)0.046 (3)0.074 (4)
C140.054 (2)0.093 (3)0.133 (4)0.0064 (19)0.032 (2)0.059 (3)
C150.0400 (14)0.0660 (19)0.084 (2)0.0024 (13)0.0056 (14)0.0409 (17)
C160.0376 (12)0.0347 (11)0.0505 (13)0.0034 (9)0.0153 (10)0.0105 (10)
C170.0386 (12)0.0330 (11)0.0601 (15)0.0006 (9)0.0103 (11)0.0093 (11)
C180.0654 (18)0.0359 (13)0.0605 (17)0.0002 (12)0.0093 (14)0.0126 (12)
C190.073 (2)0.0428 (15)0.077 (2)0.0031 (14)0.0023 (17)0.0248 (15)
C200.0601 (18)0.0333 (14)0.110 (3)0.0073 (12)0.0098 (18)0.0211 (16)
C210.0611 (19)0.0404 (15)0.109 (3)0.0063 (14)0.0001 (19)0.0076 (17)
C220.0545 (16)0.0459 (15)0.074 (2)0.0077 (13)0.0051 (14)0.0002 (14)
C230.095 (3)0.097 (3)0.086 (2)0.068 (2)0.058 (2)0.051 (2)
C240.093 (2)0.0563 (17)0.0492 (15)0.0332 (16)0.0482 (16)0.0272 (13)
C250.0630 (15)0.0239 (9)0.0275 (10)0.0093 (10)0.0048 (10)0.0036 (8)
C260.0410 (12)0.0303 (10)0.0391 (12)0.0040 (9)0.0037 (9)0.0028 (9)
C270.0539 (13)0.0249 (9)0.0286 (10)0.0024 (9)0.0113 (9)0.0023 (8)
S4A0.0488 (9)0.0355 (8)0.0449 (9)0.0039 (7)0.0086 (7)0.0100 (7)
F4A0.099 (7)0.060 (5)0.195 (11)0.037 (5)0.055 (6)0.042 (5)
F5A0.079 (7)0.223 (16)0.242 (15)0.054 (8)0.105 (9)0.159 (13)
F6A0.143 (9)0.109 (8)0.101 (6)0.056 (7)0.071 (6)0.088 (7)
O7A0.051 (4)0.067 (5)0.093 (5)0.011 (4)0.035 (4)0.026 (5)
O8A0.069 (9)0.059 (5)0.061 (7)0.015 (5)0.033 (6)0.024 (6)
O9A0.184 (15)0.118 (11)0.075 (6)0.094 (10)0.029 (8)0.025 (6)
C28A0.119 (11)0.071 (7)0.087 (8)0.036 (7)0.040 (7)0.053 (7)
S4B0.076 (3)0.077 (4)0.086 (4)0.011 (3)0.026 (3)0.008 (3)
F4B0.15 (2)0.053 (9)0.18 (2)0.068 (13)0.049 (15)0.023 (10)
F5B0.099 (11)0.112 (17)0.18 (2)0.006 (11)0.095 (13)0.061 (15)
F6B0.113 (11)0.103 (12)0.048 (6)0.000 (11)0.003 (7)0.028 (7)
O7B0.092 (13)0.052 (10)0.050 (7)0.021 (9)0.028 (8)0.007 (6)
O8B0.064 (11)0.043 (9)0.21 (3)0.022 (8)0.080 (15)0.022 (14)
O9B0.085 (16)0.080 (14)0.094 (18)0.043 (12)0.057 (14)0.007 (12)
C28B0.23 (4)0.074 (16)0.083 (16)0.07 (2)0.00 (2)0.005 (14)
S4C0.0421 (8)0.0549 (10)0.0551 (10)0.0193 (7)0.0142 (7)0.0171 (8)
F4C0.246 (15)0.152 (9)0.185 (10)0.155 (11)0.099 (11)0.035 (10)
F5C0.041 (3)0.233 (17)0.234 (15)0.027 (6)0.024 (6)0.112 (12)
F6C0.079 (6)0.085 (7)0.150 (10)0.029 (6)0.006 (6)0.013 (6)
O7C0.043 (4)0.100 (7)0.098 (6)0.026 (4)0.014 (4)0.045 (5)
O8C0.080 (8)0.041 (4)0.051 (6)0.002 (5)0.007 (4)0.021 (4)
O9C0.25 (2)0.092 (10)0.085 (8)0.089 (14)0.019 (11)0.008 (6)
C28C0.039 (3)0.050 (4)0.040 (3)0.032 (3)0.004 (3)0.022 (3)
Geometric parameters (Å, º) top
Ru1—N22.0705 (16)C14—C151.378 (5)
Ru1—O12.0898 (14)C14—H140.9500
Ru1—N12.0905 (16)C15—H150.9500
Ru1—N32.105 (2)C16—C171.477 (3)
Ru1—S22.2789 (6)C17—C181.384 (4)
Ru1—S12.2845 (6)C17—C221.384 (4)
S1—O21.480 (2)C18—C191.391 (4)
S1—C231.781 (4)C18—H180.9500
S1—C241.787 (2)C19—C201.360 (5)
S2—O31.4839 (15)C19—H190.9500
S2—C251.776 (2)C20—C211.377 (5)
S2—C261.777 (2)C20—H200.9500
S3—O61.436 (2)C21—C221.396 (4)
S3—O51.4407 (17)C21—H210.9500
S3—O41.4421 (18)C22—H220.9500
S3—C271.827 (2)C23—H23A0.9800
F1—C271.331 (3)C23—H23B0.9800
F2—C271.337 (2)C23—H23C0.9800
F3—C271.334 (3)C24—H24A0.9800
O1—C161.254 (3)C24—H24B0.9800
N2—C101.349 (2)C24—H24C0.9800
N2—C61.362 (2)C25—H25A0.9800
N1—C51.348 (2)C25—H25B0.9800
N1—C11.355 (2)C25—H25C0.9800
N3—C151.338 (3)C26—H26A0.9800
N3—C111.366 (3)C26—H26B0.9800
C1—C21.389 (3)C26—H26C0.9800
C1—C61.473 (3)S4A—O9A1.409 (12)
C2—C31.386 (3)S4A—O7A1.435 (8)
C2—H20.9500S4A—O8A1.456 (11)
C3—C41.383 (3)S4A—C28A1.806 (10)
C3—H30.9500F4A—C28A1.359 (13)
C4—C51.383 (3)F5A—C28A1.367 (11)
C4—H40.9500F6A—C28A1.267 (15)
C5—H50.9500S4B—O8B1.438 (5)
C6—C71.389 (3)S4B—O9B1.439 (5)
C7—C81.384 (3)S4B—O7B1.444 (5)
C7—H70.9500S4B—C28B1.784 (16)
C8—C91.375 (3)F4B—C28B1.335 (16)
C8—H80.9500F5B—C28B1.350 (18)
C9—C101.382 (3)F6B—C28B1.375 (16)
C9—H90.9500S4C—O9C1.387 (13)
C10—H100.9500S4C—O8C1.435 (11)
C11—C121.384 (4)S4C—O7C1.526 (9)
C11—C161.490 (4)S4C—C28C1.730 (6)
C12—C131.384 (5)F4C—C28C1.323 (11)
C12—H120.9500F5C—C28C1.421 (11)
C13—C141.359 (6)F6C—C28C1.245 (11)
C13—H130.9500
N2—Ru1—O1169.28 (6)O1—C16—C17119.2 (2)
N2—Ru1—N178.46 (6)O1—C16—C11117.7 (2)
O1—Ru1—N192.98 (6)C17—C16—C11123.2 (2)
N2—Ru1—N395.27 (7)C18—C17—C22119.6 (3)
O1—Ru1—N377.20 (7)C18—C17—C16118.3 (2)
N1—Ru1—N383.51 (7)C22—C17—C16122.0 (3)
N2—Ru1—S294.50 (5)C17—C18—C19119.8 (3)
O1—Ru1—S292.67 (5)C17—C18—H18120.1
N1—Ru1—S295.17 (5)C19—C18—H18120.1
N3—Ru1—S2169.66 (5)C20—C19—C18120.7 (3)
N2—Ru1—S196.77 (5)C20—C19—H19119.7
O1—Ru1—S191.43 (4)C18—C19—H19119.7
N1—Ru1—S1174.49 (5)C19—C20—C21120.0 (3)
N3—Ru1—S194.26 (6)C19—C20—H20120.0
S2—Ru1—S187.93 (3)C21—C20—H20120.0
O2—S1—C23106.67 (18)C20—C21—C22120.2 (3)
O2—S1—C24107.89 (15)C20—C21—H21119.9
C23—S1—C24100.07 (16)C22—C21—H21119.9
O2—S1—Ru1116.32 (9)C17—C22—C21119.6 (3)
C23—S1—Ru1112.34 (14)C17—C22—H22120.2
C24—S1—Ru1112.18 (9)C21—C22—H22120.2
O3—S2—C25107.45 (10)S1—C23—H23A109.5
O3—S2—C26106.81 (11)S1—C23—H23B109.5
C25—S2—C26100.20 (12)H23A—C23—H23B109.5
O3—S2—Ru1113.90 (8)S1—C23—H23C109.5
C25—S2—Ru1114.67 (8)H23A—C23—H23C109.5
C26—S2—Ru1112.67 (8)H23B—C23—H23C109.5
O6—S3—O5115.46 (12)S1—C24—H24A109.5
O6—S3—O4114.59 (12)S1—C24—H24B109.5
O5—S3—O4114.90 (12)H24A—C24—H24B109.5
O6—S3—C27103.23 (11)S1—C24—H24C109.5
O5—S3—C27103.57 (10)H24A—C24—H24C109.5
O4—S3—C27102.65 (10)H24B—C24—H24C109.5
C16—O1—Ru1116.30 (14)S2—C25—H25A109.5
C10—N2—C6117.79 (16)S2—C25—H25B109.5
C10—N2—Ru1127.01 (13)H25A—C25—H25B109.5
C6—N2—Ru1115.09 (13)S2—C25—H25C109.5
C5—N1—C1118.88 (17)H25A—C25—H25C109.5
C5—N1—Ru1125.73 (13)H25B—C25—H25C109.5
C1—N1—Ru1114.87 (12)S2—C26—H26A109.5
C15—N3—C11117.6 (2)S2—C26—H26B109.5
C15—N3—Ru1128.15 (19)H26A—C26—H26B109.5
C11—N3—Ru1114.06 (16)S2—C26—H26C109.5
N1—C1—C2121.35 (18)H26A—C26—H26C109.5
N1—C1—C6115.02 (16)H26B—C26—H26C109.5
C2—C1—C6123.63 (18)F1—C27—F3106.99 (18)
C3—C2—C1119.3 (2)F1—C27—F2107.71 (19)
C3—C2—H2120.3F3—C27—F2107.51 (18)
C1—C2—H2120.3F1—C27—S3112.25 (15)
C4—C3—C2119.3 (2)F3—C27—S3111.65 (16)
C4—C3—H3120.4F2—C27—S3110.50 (14)
C2—C3—H3120.4O9A—S4A—O7A118.8 (9)
C3—C4—C5118.88 (19)O9A—S4A—O8A111.5 (10)
C3—C4—H4120.6O7A—S4A—O8A117.8 (9)
C5—C4—H4120.6O9A—S4A—C28A99.8 (8)
N1—C5—C4122.32 (19)O7A—S4A—C28A100.1 (5)
N1—C5—H5118.8O8A—S4A—C28A105.2 (8)
C4—C5—H5118.8F6A—C28A—F4A102.6 (10)
N2—C6—C7121.39 (18)F6A—C28A—F5A107.5 (10)
N2—C6—C1115.48 (16)F4A—C28A—F5A115.1 (15)
C7—C6—C1123.12 (18)F6A—C28A—S4A115.1 (11)
C8—C7—C6119.78 (19)F4A—C28A—S4A109.1 (8)
C8—C7—H7120.1F5A—C28A—S4A107.6 (7)
C6—C7—H7120.1O8B—S4B—O9B113.5 (17)
C9—C8—C7118.90 (19)O8B—S4B—O7B108.0 (11)
C9—C8—H8120.6O9B—S4B—O7B130.5 (15)
C7—C8—H8120.6O8B—S4B—C28B96.7 (14)
C8—C9—C10119.0 (2)O9B—S4B—C28B99.2 (19)
C8—C9—H9120.5O7B—S4B—C28B101.5 (9)
C10—C9—H9120.5F4B—C28B—F5B102 (2)
N2—C10—C9123.08 (19)F4B—C28B—F6B115 (2)
N2—C10—H10118.5F5B—C28B—F6B128 (2)
C9—C10—H10118.5F4B—C28B—S4B97.4 (14)
N3—C11—C12121.7 (3)F5B—C28B—S4B103.3 (14)
N3—C11—C16113.3 (2)F6B—C28B—S4B105.8 (12)
C12—C11—C16124.7 (3)O9C—S4C—O8C111.9 (9)
C11—C12—C13118.5 (3)O9C—S4C—O7C129.7 (10)
C11—C12—H12120.7O8C—S4C—O7C105.8 (8)
C13—C12—H12120.7O9C—S4C—C28C106.4 (7)
C14—C13—C12120.2 (4)O8C—S4C—C28C108.6 (7)
C14—C13—H13119.9O7C—S4C—C28C91.3 (5)
C12—C13—H13119.9F6C—C28C—F4C112.7 (9)
C13—C14—C15118.5 (3)F6C—C28C—F5C101.6 (10)
C13—C14—H14120.7F4C—C28C—F5C98.4 (10)
C15—C14—H14120.7F6C—C28C—S4C118.1 (7)
N3—C15—C14123.3 (3)F4C—C28C—S4C115.0 (7)
N3—C15—H15118.3F5C—C28C—S4C108.0 (6)
C14—C15—H15118.3
C5—N1—C1—C20.3 (3)C11—C16—C17—C2246.8 (4)
Ru1—N1—C1—C2171.93 (17)C22—C17—C18—C191.0 (4)
C5—N1—C1—C6179.25 (19)C16—C17—C18—C19178.1 (3)
Ru1—N1—C1—C68.5 (2)C17—C18—C19—C201.9 (5)
N1—C1—C2—C30.5 (4)C18—C19—C20—C211.3 (5)
C6—C1—C2—C3180.0 (2)C19—C20—C21—C220.3 (5)
C1—C2—C3—C40.9 (4)C18—C17—C22—C210.6 (4)
C2—C3—C4—C50.7 (4)C16—C17—C22—C21176.4 (3)
C1—N1—C5—C40.6 (3)C20—C21—C22—C171.3 (5)
Ru1—N1—C5—C4170.71 (16)O6—S3—C27—F163.67 (19)
C3—C4—C5—N10.1 (3)O5—S3—C27—F157.06 (19)
C10—N2—C6—C72.2 (3)O4—S3—C27—F1176.93 (17)
Ru1—N2—C6—C7174.22 (18)O6—S3—C27—F3176.19 (15)
C10—N2—C6—C1176.9 (2)O5—S3—C27—F363.08 (18)
Ru1—N2—C6—C16.7 (2)O4—S3—C27—F356.79 (18)
N1—C1—C6—N21.3 (3)O6—S3—C27—F256.59 (19)
C2—C1—C6—N2179.2 (2)O5—S3—C27—F2177.32 (17)
N1—C1—C6—C7177.8 (2)O4—S3—C27—F262.81 (19)
C2—C1—C6—C71.7 (4)O9A—S4A—C28A—F6A67.7 (12)
N2—C6—C7—C81.2 (4)O7A—S4A—C28A—F6A54.1 (11)
C1—C6—C7—C8177.8 (2)O8A—S4A—C28A—F6A176.8 (13)
C6—C7—C8—C91.0 (4)O9A—S4A—C28A—F4A177.6 (10)
C7—C8—C9—C102.1 (4)O7A—S4A—C28A—F4A60.6 (10)
C6—N2—C10—C91.1 (4)O8A—S4A—C28A—F4A62.1 (12)
Ru1—N2—C10—C9174.88 (18)O9A—S4A—C28A—F5A52.1 (14)
C8—C9—C10—N21.1 (4)O7A—S4A—C28A—F5A173.9 (13)
C15—N3—C11—C122.9 (5)O8A—S4A—C28A—F5A63.5 (15)
Ru1—N3—C11—C12178.7 (3)O8B—S4B—C28B—F4B71.2 (17)
C15—N3—C11—C16177.0 (3)O9B—S4B—C28B—F4B44 (2)
Ru1—N3—C11—C167.2 (3)O7B—S4B—C28B—F4B178.8 (17)
N3—C11—C12—C131.3 (7)O8B—S4B—C28B—F5B175.8 (18)
C16—C11—C12—C13174.7 (4)O9B—S4B—C28B—F5B61 (2)
C11—C12—C13—C140.3 (9)O7B—S4B—C28B—F5B74.2 (18)
C12—C13—C14—C151.0 (9)O8B—S4B—C28B—F6B47.7 (17)
C11—N3—C15—C143.7 (6)O9B—S4B—C28B—F6B162.9 (19)
Ru1—N3—C15—C14178.7 (3)O7B—S4B—C28B—F6B62.3 (16)
C13—C14—C15—N32.7 (8)O9C—S4C—C28C—F6C54.8 (13)
Ru1—O1—C16—C17170.77 (17)O8C—S4C—C28C—F6C175.4 (12)
Ru1—O1—C16—C1110.7 (3)O7C—S4C—C28C—F6C77.4 (10)
N3—C11—C16—O12.2 (4)O9C—S4C—C28C—F4C168.2 (13)
C12—C11—C16—O1171.7 (3)O8C—S4C—C28C—F4C47.6 (12)
N3—C11—C16—C17179.4 (2)O7C—S4C—C28C—F4C59.5 (10)
C12—C11—C16—C176.7 (5)O9C—S4C—C28C—F5C59.5 (12)
O1—C16—C17—C1842.3 (3)O8C—S4C—C28C—F5C61.0 (11)
C11—C16—C17—C18136.2 (3)O7C—S4C—C28C—F5C168.2 (9)
O1—C16—C17—C22134.7 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C5—H5···O50.952.563.436 (3)152
C26—H26A···O50.982.573.543 (3)171
C4—H4···O40.952.553.184 (3)125
C5—H5···O40.952.633.236 (3)122
C9—H9···O4i0.952.543.314 (3)139
C25—H25A···F2i0.982.653.067 (2)106
C25—H25C···O6ii0.982.493.404 (3)156
C26—H26B···O6ii0.982.673.530 (3)146
C25—H25C···O6ii0.982.493.404 (3)1556
C26—H26B···O6ii0.982.673.530 (3)146
Symmetry codes: (i) x, y1, z; (ii) x, y1/2, z+1/2.
(Squeezed_model) top
Crystal data top
C28H29F6N3O9RuS4F(000) = 1808.00
Mr = 894.85Dx = 1.723 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 17.3772 (4) ÅCell parameters from 31997 reflections
b = 12.2931 (2) Åθ = 2.2–30.5°
c = 16.3443 (4) ŵ = 0.79 mm1
β = 98.895 (2)°T = 173 K
V = 3449.47 (13) Å3Block, orange
Z = 40.10 × 0.05 × 0.05 mm
Data collection top
Rigaku Mercury70
diffractometer
8290 reflections with F2 > 2.0σ(F2)
Detector resolution: 14.629 pixels mm-1Rint = 0.019
ω scansθmax = 30.4°, θmin = 2.0°
Absorption correction: multi-scan
(CrysAlisPro; Rigaku OD, 2018)
h = 2323
Tmin = 0.921, Tmax = 0.962k = 1616
42165 measured reflectionsl = 2322
9317 independent reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.071H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0242P)2 + 3.2481P]
where P = (Fo2 + 2Fc2)/3
9317 reflections(Δ/σ)max < 0.001
392 parametersΔρmax = 0.84 e Å3
0 restraintsΔρmin = 0.88 e Å3
Primary atom site location: structure-invariant direct methods
Special details top

Geometry. 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.

Refinement. 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).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ru10.21892 (2)0.05017 (2)0.20103 (2)0.02636 (4)
S10.27378 (4)0.04295 (4)0.10370 (3)0.04980 (16)
S20.10234 (3)0.03559 (3)0.11611 (3)0.02876 (9)
S30.07627 (3)0.46067 (4)0.18348 (3)0.03408 (10)
F10.03507 (9)0.58331 (11)0.05157 (7)0.0488 (3)
F20.04294 (9)0.66787 (9)0.16804 (8)0.0479 (3)
F30.14705 (8)0.62215 (11)0.12006 (8)0.0489 (3)
O10.24409 (8)0.19932 (10)0.14977 (8)0.0332 (3)
O20.23263 (14)0.14250 (13)0.07011 (10)0.0683 (6)
O30.10620 (9)0.06063 (12)0.02799 (8)0.0404 (3)
O40.12550 (11)0.48452 (12)0.26071 (9)0.0484 (4)
O50.10880 (11)0.38527 (12)0.13066 (10)0.0479 (4)
O60.00432 (10)0.44374 (13)0.19013 (10)0.0483 (4)
N20.20000 (9)0.08312 (11)0.27273 (9)0.0272 (3)
N10.17312 (9)0.12391 (11)0.29822 (8)0.0248 (3)
N30.32653 (10)0.09260 (15)0.27153 (12)0.0407 (4)
C10.16540 (11)0.05712 (14)0.36240 (10)0.0280 (3)
C20.14500 (13)0.09717 (16)0.43552 (11)0.0369 (4)
H20.13940.04920.47980.044*
C30.13283 (14)0.20795 (16)0.44327 (12)0.0399 (5)
H30.11960.23680.49320.048*
C40.14025 (12)0.27582 (15)0.37749 (12)0.0350 (4)
H40.13170.35180.38130.042*
C50.16035 (11)0.23127 (14)0.30601 (11)0.0293 (4)
H50.16530.27800.26080.035*
C60.17960 (11)0.05895 (14)0.34786 (10)0.0283 (3)
C70.17188 (14)0.13966 (15)0.40550 (11)0.0384 (4)
H70.15870.12100.45800.046*
C80.18354 (14)0.24735 (16)0.38619 (12)0.0415 (5)
H80.17920.30320.42540.050*
C90.20157 (13)0.27230 (15)0.30937 (12)0.0381 (4)
H90.20820.34580.29400.046*
C100.20995 (13)0.18874 (14)0.25485 (11)0.0347 (4)
H100.22330.20660.20230.042*
C110.35012 (13)0.1962 (2)0.25811 (17)0.0520 (6)
C120.41880 (17)0.2384 (3)0.3007 (2)0.0890 (12)
H120.43490.31010.29010.107*
C130.4635 (2)0.1735 (4)0.3593 (3)0.1220 (19)
H130.51060.20090.38940.146*
C140.43982 (19)0.0708 (3)0.3736 (3)0.0986 (14)
H140.47040.02530.41280.118*
C150.37040 (15)0.0341 (2)0.32992 (19)0.0651 (8)
H150.35290.03640.34200.078*
C160.29956 (12)0.25231 (17)0.18902 (14)0.0402 (5)
C170.31303 (13)0.36515 (17)0.16368 (15)0.0438 (5)
C180.30677 (16)0.3878 (2)0.07994 (17)0.0542 (6)
H180.29570.33100.04040.065*
C190.31671 (18)0.4937 (2)0.0538 (2)0.0654 (8)
H190.31380.50860.00360.079*
C200.33052 (17)0.5763 (2)0.1096 (2)0.0704 (9)
H200.33630.64860.09090.084*
C210.33610 (17)0.5550 (2)0.1931 (2)0.0714 (9)
H210.34550.61270.23190.086*
C220.32804 (16)0.4488 (2)0.2206 (2)0.0585 (6)
H220.33280.43390.27820.070*
C230.3718 (2)0.0814 (3)0.1402 (2)0.0882 (13)
H23A0.37330.12890.18860.106*
H23B0.40310.01620.15580.106*
H23C0.39310.12030.09630.106*
C240.28800 (18)0.0412 (2)0.01821 (15)0.0621 (8)
H24A0.23790.07150.00750.075*
H24B0.31020.00230.02260.075*
H24C0.32370.10070.03780.075*
C250.05595 (14)0.09282 (15)0.11908 (12)0.0382 (4)
H25A0.09060.15010.10450.046*
H25B0.00750.09320.07940.046*
H25C0.04410.10600.17490.046*
C260.02972 (12)0.12184 (16)0.14662 (13)0.0371 (4)
H26A0.04620.19790.14420.045*
H26B0.02240.10400.20330.045*
H26C0.01940.11130.10910.045*
C270.07526 (13)0.58962 (15)0.12773 (12)0.0356 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ru10.03765 (8)0.02051 (7)0.02267 (7)0.00532 (5)0.01014 (5)0.00555 (5)
S10.0815 (4)0.0381 (3)0.0382 (3)0.0271 (3)0.0355 (3)0.0154 (2)
S20.0468 (3)0.02038 (18)0.01935 (18)0.00077 (17)0.00577 (17)0.00437 (14)
S30.0546 (3)0.01982 (19)0.0294 (2)0.00343 (18)0.0115 (2)0.00172 (16)
F10.0737 (9)0.0423 (7)0.0292 (6)0.0041 (6)0.0038 (6)0.0052 (5)
F20.0807 (9)0.0225 (5)0.0433 (7)0.0104 (6)0.0188 (6)0.0011 (5)
F30.0626 (8)0.0413 (7)0.0456 (7)0.0065 (6)0.0172 (6)0.0078 (6)
O10.0417 (7)0.0264 (6)0.0340 (7)0.0029 (5)0.0139 (6)0.0078 (5)
O20.1423 (19)0.0322 (8)0.0403 (9)0.0156 (10)0.0448 (11)0.0021 (7)
O30.0637 (9)0.0365 (7)0.0208 (6)0.0040 (7)0.0062 (6)0.0096 (5)
O40.0786 (12)0.0312 (7)0.0331 (7)0.0002 (7)0.0007 (7)0.0051 (6)
O50.0772 (11)0.0265 (7)0.0434 (8)0.0106 (7)0.0200 (8)0.0022 (6)
O60.0577 (10)0.0394 (8)0.0512 (9)0.0023 (7)0.0191 (8)0.0080 (7)
N20.0412 (8)0.0200 (6)0.0213 (7)0.0040 (6)0.0073 (6)0.0036 (5)
N10.0344 (7)0.0190 (6)0.0211 (6)0.0014 (5)0.0049 (5)0.0010 (5)
N30.0319 (8)0.0408 (9)0.0492 (10)0.0052 (7)0.0058 (7)0.0147 (8)
C10.0417 (9)0.0216 (7)0.0209 (7)0.0005 (7)0.0052 (7)0.0003 (6)
C20.0607 (13)0.0280 (9)0.0237 (8)0.0012 (8)0.0119 (8)0.0002 (7)
C30.0631 (13)0.0302 (9)0.0283 (9)0.0046 (9)0.0133 (9)0.0057 (7)
C40.0494 (11)0.0232 (8)0.0326 (9)0.0029 (8)0.0067 (8)0.0044 (7)
C50.0382 (9)0.0203 (7)0.0294 (8)0.0013 (7)0.0049 (7)0.0010 (6)
C60.0432 (10)0.0212 (7)0.0206 (7)0.0018 (7)0.0057 (7)0.0015 (6)
C70.0675 (14)0.0266 (9)0.0225 (8)0.0022 (9)0.0119 (9)0.0048 (7)
C80.0709 (15)0.0246 (9)0.0295 (9)0.0001 (9)0.0097 (9)0.0090 (7)
C90.0634 (13)0.0197 (8)0.0306 (9)0.0043 (8)0.0056 (9)0.0030 (7)
C100.0587 (12)0.0224 (8)0.0241 (8)0.0067 (8)0.0095 (8)0.0012 (7)
C110.0338 (11)0.0485 (13)0.0732 (16)0.0016 (9)0.0066 (11)0.0239 (12)
C120.0449 (15)0.078 (2)0.134 (3)0.0196 (14)0.0173 (17)0.050 (2)
C130.0526 (18)0.114 (3)0.179 (4)0.027 (2)0.046 (2)0.076 (3)
C140.0547 (17)0.092 (3)0.134 (3)0.0068 (17)0.0337 (19)0.058 (2)
C150.0406 (12)0.0655 (17)0.084 (2)0.0029 (12)0.0055 (12)0.0411 (15)
C160.0380 (10)0.0345 (10)0.0508 (12)0.0034 (8)0.0154 (9)0.0109 (9)
C170.0386 (11)0.0330 (10)0.0607 (14)0.0006 (8)0.0106 (10)0.0094 (10)
C180.0653 (16)0.0358 (11)0.0614 (15)0.0004 (11)0.0094 (12)0.0124 (11)
C190.0731 (18)0.0432 (14)0.0769 (19)0.0032 (13)0.0022 (15)0.0248 (13)
C200.0600 (16)0.0336 (12)0.110 (3)0.0071 (11)0.0093 (16)0.0202 (14)
C210.0610 (17)0.0405 (13)0.108 (3)0.0067 (12)0.0001 (17)0.0079 (15)
C220.0548 (15)0.0461 (13)0.0732 (18)0.0079 (11)0.0051 (13)0.0001 (12)
C230.095 (2)0.098 (2)0.086 (2)0.068 (2)0.0578 (19)0.0509 (19)
C240.093 (2)0.0563 (15)0.0486 (13)0.0328 (14)0.0476 (14)0.0269 (11)
C250.0627 (13)0.0238 (8)0.0273 (9)0.0092 (8)0.0044 (9)0.0035 (7)
C260.0411 (10)0.0304 (9)0.0390 (10)0.0041 (8)0.0037 (8)0.0028 (8)
C270.0545 (12)0.0252 (8)0.0290 (9)0.0025 (8)0.0117 (8)0.0020 (7)
Geometric parameters (Å, º) top
Ru1—N22.0702 (14)C8—C91.375 (3)
Ru1—O12.0900 (12)C8—H80.9500
Ru1—N12.0904 (14)C9—C101.382 (3)
Ru1—N32.1047 (18)C9—H90.9500
Ru1—S22.2789 (5)C10—H100.9500
Ru1—S12.2844 (5)C11—C121.386 (4)
S1—O21.480 (2)C11—C161.489 (3)
S1—C231.780 (3)C12—C131.387 (4)
S1—C241.786 (2)C12—H120.9500
S2—O31.4843 (13)C13—C141.359 (5)
S2—C251.7765 (19)C13—H130.9500
S2—C261.778 (2)C14—C151.379 (4)
S3—O61.4364 (17)C14—H140.9500
S3—O51.4405 (15)C15—H150.9500
S3—O41.4414 (16)C16—C171.477 (3)
S3—C271.8270 (19)C17—C221.384 (4)
F1—C271.332 (2)C17—C181.384 (3)
F2—C271.338 (2)C18—C191.390 (3)
F3—C271.334 (2)C18—H180.9500
O1—C161.254 (3)C19—C201.360 (4)
N2—C101.348 (2)C19—H190.9500
N2—C61.363 (2)C20—C211.378 (5)
N1—C51.348 (2)C20—H200.9500
N1—C11.355 (2)C21—C221.395 (4)
N3—C151.336 (3)C21—H210.9500
N3—C111.366 (3)C22—H220.9500
C1—C21.388 (2)C23—H23A0.9800
C1—C61.474 (2)C23—H23B0.9800
C2—C31.387 (3)C23—H23C0.9800
C2—H20.9500C24—H24A0.9800
C3—C41.383 (3)C24—H24B0.9800
C3—H30.9500C24—H24C0.9800
C4—C51.383 (3)C25—H25A0.9800
C4—H40.9500C25—H25B0.9800
C5—H50.9500C25—H25C0.9800
C6—C71.389 (2)C26—H26A0.9800
C7—C81.383 (3)C26—H26B0.9800
C7—H70.9500C26—H26C0.9800
N2—Ru1—O1169.32 (6)N2—C10—C9123.11 (17)
N2—Ru1—N178.50 (5)N2—C10—H10118.4
O1—Ru1—N192.98 (5)C9—C10—H10118.4
N2—Ru1—N395.26 (6)N3—C11—C12121.6 (2)
O1—Ru1—N377.22 (6)N3—C11—C16113.4 (2)
N1—Ru1—N383.51 (7)C12—C11—C16124.7 (2)
N2—Ru1—S294.50 (4)C11—C12—C13118.6 (3)
O1—Ru1—S292.65 (4)C11—C12—H12120.7
N1—Ru1—S295.15 (4)C13—C12—H12120.7
N3—Ru1—S2169.67 (5)C14—C13—C12120.1 (3)
N2—Ru1—S196.74 (4)C14—C13—H13120.0
O1—Ru1—S191.42 (4)C12—C13—H13120.0
N1—Ru1—S1174.50 (4)C13—C14—C15118.6 (3)
N3—Ru1—S194.26 (6)C13—C14—H14120.7
S2—Ru1—S187.93 (2)C15—C14—H14120.7
O2—S1—C23106.70 (16)N3—C15—C14123.4 (3)
O2—S1—C24107.83 (13)N3—C15—H15118.3
C23—S1—C24100.07 (14)C14—C15—H15118.3
O2—S1—Ru1116.31 (8)O1—C16—C17119.14 (19)
C23—S1—Ru1112.37 (12)O1—C16—C11117.65 (18)
C24—S1—Ru1112.18 (8)C17—C16—C11123.2 (2)
O3—S2—C25107.43 (9)C22—C17—C18119.5 (2)
O3—S2—C26106.80 (9)C22—C17—C16122.1 (2)
C25—S2—C26100.23 (10)C18—C17—C16118.3 (2)
O3—S2—Ru1113.91 (7)C17—C18—C19119.8 (3)
C25—S2—Ru1114.69 (7)C17—C18—H18120.1
C26—S2—Ru1112.64 (7)C19—C18—H18120.1
O6—S3—O5115.44 (10)C20—C19—C18120.7 (3)
O6—S3—O4114.63 (10)C20—C19—H19119.6
O5—S3—O4114.90 (10)C18—C19—H19119.6
O6—S3—C27103.25 (10)C19—C20—C21120.0 (3)
O5—S3—C27103.52 (9)C19—C20—H20120.0
O4—S3—C27102.64 (9)C21—C20—H20120.0
C16—O1—Ru1116.26 (12)C20—C21—C22120.1 (3)
C10—N2—C6117.74 (15)C20—C21—H21119.9
C10—N2—Ru1127.07 (12)C22—C21—H21119.9
C6—N2—Ru1115.07 (11)C17—C22—C21119.8 (3)
C5—N1—C1118.87 (15)C17—C22—H22120.1
C5—N1—Ru1125.74 (12)C21—C22—H22120.1
C1—N1—Ru1114.86 (11)S1—C23—H23A109.5
C15—N3—C11117.7 (2)S1—C23—H23B109.5
C15—N3—Ru1128.20 (17)H23A—C23—H23B109.5
C11—N3—Ru1113.98 (14)S1—C23—H23C109.5
N1—C1—C2121.36 (16)H23A—C23—H23C109.5
N1—C1—C6115.02 (14)H23B—C23—H23C109.5
C2—C1—C6123.62 (16)S1—C24—H24A109.5
C3—C2—C1119.32 (17)S1—C24—H24B109.5
C3—C2—H2120.3H24A—C24—H24B109.5
C1—C2—H2120.3S1—C24—H24C109.5
C4—C3—C2119.19 (17)H24A—C24—H24C109.5
C4—C3—H3120.4H24B—C24—H24C109.5
C2—C3—H3120.4S2—C25—H25A109.5
C3—C4—C5118.95 (17)S2—C25—H25B109.5
C3—C4—H4120.5H25A—C25—H25B109.5
C5—C4—H4120.5S2—C25—H25C109.5
N1—C5—C4122.31 (16)H25A—C25—H25C109.5
N1—C5—H5118.8H25B—C25—H25C109.5
C4—C5—H5118.8S2—C26—H26A109.5
N2—C6—C7121.42 (16)S2—C26—H26B109.5
N2—C6—C1115.46 (14)H26A—C26—H26B109.5
C7—C6—C1123.11 (16)S2—C26—H26C109.5
C8—C7—C6119.74 (17)H26A—C26—H26C109.5
C8—C7—H7120.1H26B—C26—H26C109.5
C6—C7—H7120.1F1—C27—F3106.99 (16)
C9—C8—C7118.95 (17)F1—C27—F2107.62 (17)
C9—C8—H8120.5F3—C27—F2107.49 (16)
C7—C8—H8120.5F1—C27—S3112.25 (14)
C8—C9—C10118.98 (17)F3—C27—S3111.71 (14)
C8—C9—H9120.5F2—C27—S3110.53 (13)
C10—C9—H9120.5
C5—N1—C1—C20.2 (3)C11—C12—C13—C140.3 (8)
Ru1—N1—C1—C2171.93 (15)C12—C13—C14—C151.1 (8)
C5—N1—C1—C6179.31 (16)C11—N3—C15—C143.7 (5)
Ru1—N1—C1—C68.5 (2)Ru1—N3—C15—C14178.8 (3)
N1—C1—C2—C30.5 (3)C13—C14—C15—N32.9 (7)
C6—C1—C2—C3180.0 (2)Ru1—O1—C16—C17170.77 (15)
C1—C2—C3—C40.9 (3)Ru1—O1—C16—C1110.8 (2)
C2—C3—C4—C50.6 (3)N3—C11—C16—O12.3 (3)
C1—N1—C5—C40.5 (3)C12—C11—C16—O1171.8 (3)
Ru1—N1—C5—C4170.68 (14)N3—C11—C16—C17179.3 (2)
C3—C4—C5—N10.1 (3)C12—C11—C16—C176.5 (4)
C10—N2—C6—C72.2 (3)O1—C16—C17—C22134.7 (2)
Ru1—N2—C6—C7174.17 (16)C11—C16—C17—C2246.9 (3)
C10—N2—C6—C1176.87 (17)O1—C16—C17—C1842.3 (3)
Ru1—N2—C6—C16.7 (2)C11—C16—C17—C18136.0 (3)
N1—C1—C6—N21.2 (2)C22—C17—C18—C190.9 (4)
C2—C1—C6—N2179.24 (18)C16—C17—C18—C19178.0 (2)
N1—C1—C6—C7177.82 (19)C17—C18—C19—C201.8 (4)
C2—C1—C6—C71.7 (3)C18—C19—C20—C211.1 (5)
N2—C6—C7—C81.3 (3)C19—C20—C21—C220.4 (5)
C1—C6—C7—C8177.7 (2)C18—C17—C22—C210.5 (4)
C6—C7—C8—C90.9 (4)C16—C17—C22—C21176.5 (2)
C7—C8—C9—C102.1 (3)C20—C21—C22—C171.2 (4)
C6—N2—C10—C91.0 (3)O6—S3—C27—F163.58 (16)
Ru1—N2—C10—C9174.89 (16)O5—S3—C27—F157.13 (17)
C8—C9—C10—N21.1 (3)O4—S3—C27—F1176.98 (15)
C15—N3—C11—C122.7 (4)O6—S3—C27—F3176.23 (14)
Ru1—N3—C11—C12178.5 (3)O5—S3—C27—F363.06 (16)
C15—N3—C11—C16177.1 (2)O4—S3—C27—F356.79 (16)
Ru1—N3—C11—C167.1 (3)O6—S3—C27—F256.58 (17)
N3—C11—C12—C131.1 (6)O5—S3—C27—F2177.29 (15)
C16—C11—C12—C13174.8 (4)O4—S3—C27—F262.86 (17)
Selected bond lengths and angles (Å, °) top
Ru1—N12.0905 (16)Ru1—N22.0705 (16)
Ru1—N32.105 (2)Ru1—O12.0898 (14)
Ru1–S12.2845 (6)Ru1—S22.2789 (6)
O1—C161.254 (3)
N1—Ru1—N278.46 (6)N3—Ru1—O177.20 (7)
S1—Ru1—S287.93 (3)
 

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