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The asymmetric unit of the title compound, [Ru(C10H8N2)2(C16H8N2)](PF6)2·2Et2O or [Ru(bipy)2(dephen)](PF6)2·2Et2O, where bipy is 2,2′-bipyridine and dephen is 3,8-diethynyl-1,10-phenanthroline, contains a monomeric [Ru(bipy)2(dephen)] cation, two hexa­fluoro­phosphate anions, and two mol­ecules of diethyl ether. The ruthenium(II) ion is in a distorted octa­hedral environment, coordinated by two bipy and one dephen ligands. Weak inter­molecular C—H...F hydrogen bonds are observed in the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806019179/cv2056sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806019179/cv2056Isup2.hkl
Contains datablock I

CCDC reference: 610751

Key indicators

  • Single-crystal X-ray study
  • T = 120 K
  • Mean [sigma](C-C) = 0.011 Å
  • Disorder in solvent or counterion
  • R factor = 0.099
  • wR factor = 0.189
  • Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT214_ALERT_2_C Atom F3B (Anion/Solvent) ADP max/min Ratio 4.70 prolat PLAT214_ALERT_2_C Atom F3A (Anion/Solvent) ADP max/min Ratio 5.00 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.26 Ratio PLAT221_ALERT_4_C Large Solvent/Anion F Ueq(max)/Ueq(min) ... 3.38 Ratio PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C39 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for O1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P2 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P1 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.30 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 14.00 Perc. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11 PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C2 - C13 ... 1.45 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C9 - C15 ... 1.43 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H19 .. F3A .. 2.56 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 32.00 A   3 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 27.10 Deg. F4A -P2 -F4B 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 30.40 Deg. F6B -P2 -F6A 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 29.40 Deg. F5A -P2 -F5B 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 23.60 Deg. F3B -P2 -F3A 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 20 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Bis(2,2'-bipyridine)(3,8-diethynyl-1,10-phenanthroline)ruthenium(II) bis(hexafluorophosphate) diethyl ether disolvate top
Crystal data top
[Ru(C10H8N2)2(C16H8N2)](PF6)2·2C4H10OZ = 2
Mr = 1079.86F(000) = 1096
Triclinic, P1Dx = 1.544 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.617 (2) ÅCell parameters from 7871 reflections
b = 14.385 (3) Åθ = 3.1–27.5°
c = 14.388 (3) ŵ = 0.50 mm1
α = 84.413 (12)°T = 120 K
β = 79.423 (11)°Block, orange
γ = 80.166 (11)°0.31 × 0.22 × 0.07 mm
V = 2323.4 (8) Å3
Data collection top
Rigaku Mercury CCD
diffractometer
10281 independent reflections
Radiation source: Rotating Anode8528 reflections with I > 2σ(I)
Graphite Monochromator monochromatorRint = 0.065
Detector resolution: 14.6199 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 1515
Absorption correction: multi-scan
(Spek, 2003)
k = 1718
Tmin = 0.861, Tmax = 0.966l = 1518
23098 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.099Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.189H-atom parameters constrained
S = 1.19 w = 1/[σ2(Fo2) + (0.0264P)2 + 19.3492P]
where P = (Fo2 + 2Fc2)/3
10281 reflections(Δ/σ)max < 0.001
645 parametersΔρmax = 0.80 e Å3
0 restraintsΔρmin = 1.02 e Å3
Special details top

Experimental. Spectroscopic analysis, 1H NMR (CD3CN, δ): 8.71 (d, J = 1.8 Hz, 2H, phen-H2 and –H9), 8.52 (m, 2H, bpy-H6'), 8.50 (m, 2H, bpy-H6), 8.22 (s, 2H, phen-H5 and –H6), 8.10 (m, 2H, bpyH5'), 8.09 (d, J = 1.8 Hz, 2H, phen-H4 and –H7), 8.02 (m, 2H, bpyH5), 7.78 (m, 2H, bpyH3'), 7.57 (m, 2H, bpyH3), 7.45 (m, 2H, bpyH4'), 7.25 ((m, 2H, bpyH4), 3.77 (s, 2H, CC—H).

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
C10.3500 (6)0.3443 (4)0.2622 (4)0.0192 (13)
H10.39810.35940.20360.023*
C20.3690 (6)0.3797 (5)0.3454 (5)0.0228 (14)
C30.3012 (7)0.3554 (5)0.4316 (5)0.0283 (15)
H30.31490.37670.48850.034*
C40.2136 (6)0.3000 (5)0.4346 (5)0.0262 (15)
C50.1380 (8)0.2734 (6)0.5187 (5)0.040 (2)
H50.14590.29510.57720.048*
C60.0538 (8)0.2173 (6)0.5181 (5)0.0377 (19)
H60.00280.20250.57520.045*
C70.0428 (6)0.1810 (5)0.4310 (5)0.0263 (15)
C80.0393 (6)0.1220 (5)0.4262 (5)0.0261 (15)
H80.09090.10440.48200.031*
C90.0455 (6)0.0891 (5)0.3399 (4)0.0199 (13)
C100.0289 (5)0.1228 (4)0.2579 (4)0.0178 (12)
H100.02290.10280.19820.021*
C110.1137 (6)0.2082 (4)0.3472 (4)0.0173 (12)
C120.2000 (5)0.2673 (4)0.3487 (4)0.0179 (12)
C130.4565 (7)0.4419 (5)0.3380 (5)0.0301 (16)
C140.5209 (8)0.4968 (7)0.3325 (6)0.047 (2)
H140.57350.54150.32800.057*
C150.1225 (6)0.0241 (5)0.3300 (5)0.0248 (14)
C160.1802 (8)0.0329 (6)0.3223 (6)0.0393 (19)
H160.22710.07920.31600.047*
C170.0091 (6)0.3850 (5)0.1889 (4)0.0206 (13)
H170.04150.33520.22760.025*
C180.0791 (6)0.4733 (5)0.1841 (5)0.0264 (15)
H180.15860.48350.21670.032*
C190.0286 (7)0.5461 (5)0.1299 (5)0.0316 (17)
H190.07270.60810.12750.038*
C200.0852 (6)0.5288 (5)0.0797 (5)0.0253 (14)
H200.11940.57830.04190.030*
C210.1493 (5)0.4379 (4)0.0849 (4)0.0160 (12)
C220.2692 (5)0.4106 (4)0.0329 (4)0.0143 (11)
C230.3310 (6)0.4725 (4)0.0296 (4)0.0191 (13)
H230.29640.53660.03980.023*
C240.4431 (6)0.4394 (5)0.0764 (4)0.0230 (14)
H240.48570.48010.12050.028*
C250.4930 (6)0.3461 (4)0.0583 (4)0.0188 (13)
H250.57050.32210.08910.023*
C260.4273 (5)0.2891 (4)0.0054 (4)0.0172 (12)
H260.46160.22530.01820.021*
C270.0683 (6)0.2137 (5)0.0020 (4)0.0194 (13)
H270.02800.27550.01480.023*
C280.0315 (6)0.1647 (5)0.0630 (5)0.0229 (14)
H280.03230.19270.09440.027*
C290.0897 (6)0.0740 (5)0.0812 (5)0.0280 (15)
H290.06680.03910.12570.034*
C300.1812 (6)0.0354 (5)0.0336 (4)0.0218 (13)
H300.22080.02710.04420.026*
C310.2157 (5)0.0874 (4)0.0296 (4)0.0159 (12)
C320.3124 (5)0.0531 (4)0.0830 (4)0.0154 (12)
C330.3805 (6)0.0360 (5)0.0760 (5)0.0247 (14)
H330.36510.07940.03590.030*
C340.4717 (6)0.0607 (5)0.1288 (5)0.0267 (15)
H340.51910.12140.12490.032*
C350.4929 (6)0.0027 (5)0.1861 (5)0.0259 (15)
H350.55460.01320.22270.031*
C360.4223 (5)0.0903 (5)0.1896 (4)0.0203 (13)
H360.43860.13510.22780.024*
N10.2674 (4)0.2909 (4)0.2630 (3)0.0147 (10)
N20.1058 (4)0.1802 (4)0.2602 (3)0.0157 (10)
N30.1020 (4)0.3667 (4)0.1414 (3)0.0156 (10)
N40.3170 (4)0.3196 (3)0.0503 (3)0.0128 (10)
N50.1588 (4)0.1767 (3)0.0476 (3)0.0142 (10)
N60.3319 (4)0.1151 (4)0.1416 (3)0.0155 (10)
Ru10.21516 (4)0.24057 (4)0.14948 (3)0.01287 (13)
P10.71901 (16)0.24049 (13)0.13812 (13)0.0231 (4)
F10.4494 (4)0.2674 (3)0.7423 (3)0.0381 (11)
F20.1717 (4)0.2725 (3)0.7425 (3)0.0341 (10)
F3A0.294 (3)0.364 (3)0.801 (3)0.115 (14)0.49 (5)
F4A0.338 (3)0.329 (3)0.6460 (18)0.075 (10)0.49 (5)
F5A0.3487 (15)0.1782 (16)0.692 (3)0.065 (8)0.49 (5)
F6A0.3039 (16)0.212 (3)0.8440 (17)0.088 (12)0.49 (5)
F3B0.2747 (18)0.3286 (18)0.8273 (10)0.046 (6)0.51 (5)
F4B0.2939 (17)0.3643 (11)0.6740 (14)0.036 (4)0.51 (5)
F5B0.3304 (14)0.2115 (18)0.6474 (15)0.045 (5)0.51 (5)
F6B0.3090 (13)0.1746 (10)0.802 (2)0.047 (6)0.51 (5)
P20.31073 (17)0.26990 (13)0.74220 (13)0.0270 (4)
F210.6105 (3)0.3256 (3)0.1376 (3)0.0311 (9)
F220.8285 (4)0.1559 (3)0.1352 (3)0.0330 (10)
F230.6396 (4)0.1820 (4)0.2162 (4)0.0497 (13)
F240.6741 (4)0.1949 (3)0.0575 (4)0.0466 (13)
F250.7986 (4)0.3001 (3)0.0607 (4)0.0454 (13)
F260.7631 (4)0.2849 (4)0.2195 (4)0.0501 (13)
C370.2895 (17)0.6883 (10)0.5115 (12)0.119 (6)
H37A0.21990.70210.56090.178*
H37B0.33180.62490.52520.178*
H37C0.26390.69120.44990.178*
C380.3736 (13)0.7628 (12)0.5089 (11)0.102 (5)
H38A0.39140.76600.57310.122*
H38B0.44920.74390.46590.122*
O10.3182 (7)0.8521 (7)0.4769 (6)0.077 (2)
C390.3917 (11)0.9243 (12)0.4743 (12)0.100 (5)
H39A0.46860.90720.43230.120*
H39B0.40720.93030.53860.120*
C400.3268 (13)1.0164 (10)0.4374 (8)0.087 (4)
H40A0.30021.00690.37870.130*
H40B0.38011.06380.42470.130*
H40C0.25801.03840.48480.130*
C410.1757 (10)0.8886 (8)0.2729 (8)0.071 (3)
H41A0.09230.89970.26540.106*
H41B0.21720.93610.23330.106*
H41C0.18100.89310.33950.106*
C420.2308 (9)0.7938 (7)0.2439 (7)0.051 (2)
H42A0.24140.79280.17410.062*
H42B0.30970.77700.26310.062*
O20.1580 (6)0.7284 (5)0.2868 (5)0.0546 (17)
C430.2030 (10)0.6353 (7)0.2611 (8)0.058 (3)
H43A0.28420.61600.27540.070*
H43B0.20570.63100.19250.070*
C440.1183 (10)0.5713 (7)0.3196 (7)0.060 (3)
H44A0.12640.56820.38650.089*
H44B0.13830.50770.29670.089*
H44C0.03640.59750.31290.089*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.017 (3)0.018 (3)0.023 (3)0.006 (2)0.001 (2)0.001 (2)
C20.018 (3)0.026 (4)0.027 (3)0.010 (3)0.006 (3)0.001 (3)
C30.035 (4)0.032 (4)0.021 (3)0.009 (3)0.008 (3)0.003 (3)
C40.023 (4)0.031 (4)0.027 (4)0.011 (3)0.002 (3)0.005 (3)
C50.051 (5)0.054 (5)0.019 (4)0.021 (4)0.001 (3)0.006 (3)
C60.046 (5)0.053 (5)0.016 (3)0.025 (4)0.006 (3)0.003 (3)
C70.025 (4)0.034 (4)0.022 (3)0.011 (3)0.004 (3)0.000 (3)
C80.026 (4)0.027 (4)0.025 (3)0.013 (3)0.004 (3)0.000 (3)
C90.017 (3)0.019 (3)0.023 (3)0.009 (3)0.002 (2)0.000 (2)
C100.019 (3)0.015 (3)0.022 (3)0.007 (2)0.002 (2)0.003 (2)
C110.023 (3)0.015 (3)0.013 (3)0.002 (2)0.004 (2)0.000 (2)
C120.017 (3)0.022 (3)0.013 (3)0.002 (2)0.002 (2)0.000 (2)
C130.033 (4)0.036 (4)0.028 (4)0.017 (3)0.007 (3)0.007 (3)
C140.049 (6)0.056 (6)0.042 (5)0.023 (5)0.008 (4)0.000 (4)
C150.022 (3)0.026 (4)0.027 (3)0.012 (3)0.003 (3)0.004 (3)
C160.041 (5)0.040 (5)0.039 (4)0.011 (4)0.005 (4)0.008 (4)
C170.019 (3)0.017 (3)0.023 (3)0.001 (3)0.001 (3)0.000 (2)
C180.018 (3)0.027 (4)0.029 (4)0.001 (3)0.002 (3)0.003 (3)
C190.040 (4)0.018 (3)0.032 (4)0.008 (3)0.005 (3)0.001 (3)
C200.027 (4)0.016 (3)0.031 (4)0.002 (3)0.001 (3)0.002 (3)
C210.019 (3)0.010 (3)0.017 (3)0.003 (2)0.003 (2)0.002 (2)
C220.016 (3)0.011 (3)0.016 (3)0.004 (2)0.000 (2)0.002 (2)
C230.020 (3)0.015 (3)0.022 (3)0.002 (2)0.003 (2)0.003 (2)
C240.021 (3)0.028 (4)0.020 (3)0.010 (3)0.001 (3)0.004 (3)
C250.015 (3)0.020 (3)0.019 (3)0.000 (2)0.001 (2)0.002 (2)
C260.015 (3)0.016 (3)0.020 (3)0.002 (2)0.001 (2)0.001 (2)
C270.019 (3)0.021 (3)0.020 (3)0.002 (3)0.009 (2)0.001 (2)
C280.012 (3)0.031 (4)0.027 (3)0.005 (3)0.005 (3)0.004 (3)
C290.027 (4)0.036 (4)0.023 (3)0.006 (3)0.005 (3)0.010 (3)
C300.023 (3)0.017 (3)0.024 (3)0.003 (3)0.002 (3)0.003 (2)
C310.014 (3)0.016 (3)0.017 (3)0.005 (2)0.002 (2)0.005 (2)
C320.016 (3)0.011 (3)0.018 (3)0.002 (2)0.002 (2)0.001 (2)
C330.024 (4)0.018 (3)0.032 (4)0.002 (3)0.006 (3)0.000 (3)
C340.022 (3)0.022 (4)0.031 (4)0.006 (3)0.001 (3)0.002 (3)
C350.018 (3)0.025 (4)0.032 (4)0.006 (3)0.007 (3)0.002 (3)
C360.015 (3)0.024 (3)0.021 (3)0.001 (3)0.004 (2)0.003 (3)
N10.011 (2)0.018 (3)0.015 (2)0.004 (2)0.0007 (19)0.0041 (19)
N20.012 (2)0.018 (3)0.016 (2)0.003 (2)0.0001 (19)0.002 (2)
N30.016 (3)0.014 (3)0.016 (2)0.002 (2)0.0008 (19)0.0028 (19)
N40.015 (2)0.009 (2)0.016 (2)0.0028 (19)0.0062 (19)0.0002 (18)
N50.015 (3)0.014 (3)0.013 (2)0.003 (2)0.0016 (19)0.0004 (19)
N60.013 (3)0.016 (3)0.015 (2)0.000 (2)0.0004 (19)0.0012 (19)
Ru10.0106 (2)0.0114 (2)0.0160 (2)0.00099 (16)0.00154 (16)0.00088 (16)
P10.0181 (8)0.0194 (8)0.0332 (10)0.0053 (6)0.0054 (7)0.0020 (7)
F10.025 (2)0.037 (3)0.046 (3)0.0032 (19)0.0096 (19)0.006 (2)
F20.030 (2)0.040 (3)0.030 (2)0.0034 (19)0.0058 (18)0.0076 (19)
F3A0.056 (16)0.10 (2)0.21 (3)0.053 (13)0.073 (18)0.13 (2)
F4A0.078 (17)0.12 (2)0.044 (11)0.063 (16)0.038 (11)0.045 (12)
F5A0.042 (8)0.042 (10)0.12 (2)0.001 (7)0.008 (10)0.052 (12)
F6A0.032 (7)0.18 (3)0.043 (11)0.019 (13)0.009 (7)0.062 (14)
F3B0.021 (6)0.091 (16)0.030 (8)0.009 (8)0.009 (4)0.046 (7)
F4B0.037 (8)0.030 (7)0.044 (8)0.015 (5)0.015 (6)0.018 (5)
F5B0.016 (6)0.066 (11)0.055 (10)0.002 (6)0.010 (5)0.046 (8)
F6B0.019 (5)0.033 (7)0.081 (15)0.002 (4)0.012 (8)0.030 (7)
P20.0299 (10)0.0210 (9)0.0253 (9)0.0040 (7)0.0010 (7)0.0032 (7)
F210.018 (2)0.025 (2)0.048 (3)0.0000 (17)0.0001 (18)0.0088 (18)
F220.027 (2)0.024 (2)0.049 (3)0.0006 (18)0.014 (2)0.0013 (19)
F230.032 (3)0.051 (3)0.064 (3)0.018 (2)0.005 (2)0.023 (3)
F240.052 (3)0.031 (3)0.064 (3)0.015 (2)0.037 (3)0.023 (2)
F250.032 (3)0.024 (2)0.064 (3)0.0048 (19)0.019 (2)0.012 (2)
F260.034 (3)0.065 (4)0.060 (3)0.013 (2)0.012 (2)0.028 (3)
C370.157 (17)0.070 (10)0.134 (14)0.029 (11)0.070 (13)0.029 (9)
C380.072 (9)0.117 (13)0.091 (10)0.044 (9)0.012 (8)0.005 (9)
O10.047 (5)0.104 (7)0.074 (5)0.003 (5)0.005 (4)0.009 (5)
C390.033 (6)0.138 (14)0.128 (13)0.018 (8)0.005 (7)0.027 (11)
C400.096 (10)0.098 (11)0.055 (7)0.013 (9)0.017 (7)0.011 (7)
C410.055 (7)0.062 (7)0.071 (7)0.011 (5)0.021 (5)0.015 (6)
C420.047 (6)0.052 (6)0.052 (5)0.016 (5)0.003 (4)0.004 (4)
O20.054 (4)0.053 (4)0.052 (4)0.002 (3)0.004 (3)0.008 (3)
C430.060 (7)0.051 (6)0.063 (6)0.004 (5)0.013 (5)0.017 (5)
C440.076 (8)0.044 (6)0.059 (6)0.014 (5)0.005 (5)0.009 (5)
Geometric parameters (Å, º) top
C1—N11.326 (8)C32—N61.356 (8)
C1—C21.412 (9)C32—C331.389 (9)
C1—H10.9500C33—C341.392 (9)
C2—C31.390 (9)C33—H330.9500
C2—C131.448 (9)C34—C351.368 (10)
C3—C41.387 (10)C34—H340.9500
C3—H30.9500C35—C361.381 (9)
C4—C121.409 (9)C35—H350.9500
C4—C51.421 (10)C36—N61.342 (8)
C5—C61.371 (11)C36—H360.9500
C5—H50.9500N1—Ru12.075 (5)
C6—C71.439 (9)N2—Ru12.066 (5)
C6—H60.9500N3—Ru12.057 (5)
C7—C111.392 (9)N4—Ru12.062 (5)
C7—C81.395 (9)N5—Ru12.060 (5)
C8—C91.390 (9)N6—Ru12.063 (5)
C8—H80.9500P1—F261.588 (5)
C9—C101.425 (8)P1—F231.588 (5)
C9—C151.432 (9)P1—F251.593 (5)
C10—N21.323 (8)P1—F241.593 (5)
C10—H100.9500P1—F221.601 (4)
C11—N21.376 (7)P1—F211.601 (4)
C11—C121.425 (9)F1—P21.605 (5)
C12—N11.380 (7)F2—P21.608 (5)
C13—C141.166 (11)F3A—P21.63 (3)
C14—H140.9500F4A—P21.564 (17)
C15—C161.170 (10)F5A—P21.522 (15)
C16—H160.9500F6A—P21.608 (16)
C17—N31.340 (8)F3B—P21.511 (16)
C17—C181.389 (9)F4B—P21.601 (15)
C17—H170.9500F5B—P21.630 (13)
C18—C191.390 (10)F6B—P21.550 (16)
C18—H180.9500C37—C381.56 (2)
C19—C201.381 (10)C37—H37A0.9800
C19—H190.9500C37—H37B0.9800
C20—C211.392 (8)C37—H37C0.9800
C20—H200.9500C38—O11.409 (15)
C21—N31.371 (8)C38—H38A0.9900
C21—C221.463 (8)C38—H38B0.9900
C22—N41.351 (7)O1—C391.447 (16)
C22—C231.393 (8)C39—C401.508 (19)
C23—C241.380 (9)C39—H39A0.9900
C23—H230.9500C39—H39B0.9900
C24—C251.388 (9)C40—H40A0.9800
C24—H240.9500C40—H40B0.9800
C25—C261.381 (8)C40—H40C0.9800
C25—H250.9500C41—C421.469 (14)
C26—N41.346 (8)C41—H41A0.9800
C26—H260.9500C41—H41B0.9800
C27—N51.346 (8)C41—H41C0.9800
C27—C281.389 (8)C42—O21.395 (11)
C27—H270.9500C42—H42A0.9900
C28—C291.388 (10)C42—H42B0.9900
C28—H280.9500O2—C431.411 (11)
C29—C301.378 (9)C43—C441.543 (14)
C29—H290.9500C43—H43A0.9900
C30—C311.384 (8)C43—H43B0.9900
C30—H300.9500C44—H44A0.9800
C31—N51.366 (8)C44—H44B0.9800
C31—C321.467 (8)C44—H44C0.9800
N1—C1—C2122.3 (6)N5—Ru1—N678.6 (2)
N1—C1—H1118.8N4—Ru1—N697.15 (19)
C2—C1—H1118.8N3—Ru1—N294.8 (2)
C3—C2—C1118.9 (6)N5—Ru1—N293.73 (19)
C3—C2—C13122.0 (6)N4—Ru1—N2171.1 (2)
C1—C2—C13119.1 (6)N6—Ru1—N289.9 (2)
C4—C3—C2120.1 (6)N3—Ru1—N187.0 (2)
C4—C3—H3120.0N5—Ru1—N1173.1 (2)
C2—C3—H3120.0N4—Ru1—N193.36 (19)
C3—C4—C12117.7 (6)N6—Ru1—N197.9 (2)
C3—C4—C5124.3 (7)N2—Ru1—N180.26 (19)
C12—C4—C5118.0 (6)F26—P1—F2389.7 (3)
C6—C5—C4122.0 (7)F26—P1—F2589.7 (3)
C6—C5—H5119.0F23—P1—F25179.3 (3)
C4—C5—H5119.0F26—P1—F24179.2 (3)
C5—C6—C7120.0 (7)F23—P1—F2489.5 (3)
C5—C6—H6120.0F25—P1—F2491.1 (3)
C7—C6—H6120.0F26—P1—F2290.3 (3)
C11—C7—C8118.3 (6)F23—P1—F2291.1 (3)
C11—C7—C6119.0 (6)F25—P1—F2289.2 (2)
C8—C7—C6122.7 (6)F24—P1—F2289.4 (2)
C9—C8—C7119.9 (6)F26—P1—F2190.8 (3)
C9—C8—H8120.0F23—P1—F2190.3 (3)
C7—C8—H8120.0F25—P1—F2189.5 (2)
C8—C9—C10117.4 (6)F24—P1—F2189.4 (2)
C8—C9—C15123.3 (6)F22—P1—F21178.2 (3)
C10—C9—C15119.3 (6)F3B—P2—F5A154.8 (14)
N2—C10—C9123.8 (6)F3B—P2—F6B93.8 (11)
N2—C10—H10118.1F5A—P2—F6B61.2 (10)
C9—C10—H10118.1F3B—P2—F4A113.9 (15)
N2—C11—C7123.1 (6)F5A—P2—F4A91.0 (11)
N2—C11—C12116.6 (5)F6B—P2—F4A152.1 (12)
C7—C11—C12120.3 (6)F3B—P2—F4B89.7 (10)
N1—C12—C4122.4 (6)F5A—P2—F4B115.5 (12)
N1—C12—C11117.0 (5)F6B—P2—F4B170.5 (10)
C4—C12—C11120.6 (6)F4A—P2—F4B27.1 (13)
C14—C13—C2175.6 (9)F3B—P2—F192.6 (8)
C13—C14—H14180.0F5A—P2—F185.7 (8)
C16—C15—C9176.3 (8)F6B—P2—F192.4 (6)
C15—C16—H16180.0F4A—P2—F183.2 (10)
N3—C17—C18123.1 (6)F4B—P2—F196.2 (7)
N3—C17—H17118.4F3B—P2—F6A64.1 (17)
C18—C17—H17118.4F5A—P2—F6A90.7 (11)
C17—C18—C19117.6 (6)F6B—P2—F6A30.4 (11)
C17—C18—H18121.2F4A—P2—F6A170.6 (14)
C19—C18—H18121.2F4B—P2—F6A153.6 (15)
C20—C19—C18120.3 (6)F1—P2—F6A87.7 (7)
C20—C19—H19119.9F3B—P2—F287.2 (8)
C18—C19—H19119.9F5A—P2—F294.4 (8)
C19—C20—C21119.2 (6)F6B—P2—F287.5 (6)
C19—C20—H20120.4F4A—P2—F296.9 (10)
C21—C20—H20120.4F4B—P2—F283.8 (7)
N3—C21—C20120.8 (6)F1—P2—F2179.8 (3)
N3—C21—C22115.1 (5)F6A—P2—F292.2 (7)
C20—C21—C22124.1 (6)F3B—P2—F5B171.8 (11)
N4—C22—C23121.7 (5)F5A—P2—F5B29.4 (8)
N4—C22—C21114.7 (5)F6B—P2—F5B88.5 (8)
C23—C22—C21123.6 (5)F4A—P2—F5B64.6 (11)
C24—C23—C22119.1 (6)F4B—P2—F5B86.9 (9)
C24—C23—H23120.4F1—P2—F5B95.1 (6)
C22—C23—H23120.4F6A—P2—F5B118.8 (13)
C23—C24—C25119.4 (6)F2—P2—F5B85.1 (6)
C23—C24—H24120.3F3B—P2—F3A23.6 (19)
C25—C24—H24120.3F5A—P2—F3A169.7 (15)
C26—C25—C24118.4 (6)F6B—P2—F3A116.2 (14)
C26—C25—H25120.8F4A—P2—F3A90.9 (14)
C24—C25—H25120.8F4B—P2—F3A68.6 (16)
N4—C26—C25123.0 (6)F1—P2—F3A84.5 (12)
N4—C26—H26118.5F6A—P2—F3A85.9 (14)
C25—C26—H26118.5F2—P2—F3A95.4 (11)
N5—C27—C28122.4 (6)F5B—P2—F3A155.3 (15)
N5—C27—H27118.8C38—C37—H37A109.5
C28—C27—H27118.8C38—C37—H37B109.5
C29—C28—C27118.8 (6)H37A—C37—H37B109.5
C29—C28—H28120.6C38—C37—H37C109.5
C27—C28—H28120.6H37A—C37—H37C109.5
C30—C29—C28118.9 (6)H37B—C37—H37C109.5
C30—C29—H29120.6O1—C38—C37109.4 (11)
C28—C29—H29120.6O1—C38—H38A109.8
C29—C30—C31120.2 (6)C37—C38—H38A109.8
C29—C30—H30119.9O1—C38—H38B109.8
C31—C30—H30119.9C37—C38—H38B109.8
N5—C31—C30121.1 (6)H38A—C38—H38B108.3
N5—C31—C32114.5 (5)C38—O1—C39111.7 (11)
C30—C31—C32124.4 (6)O1—C39—C40108.1 (11)
N6—C32—C33121.1 (6)O1—C39—H39A110.1
N6—C32—C31115.2 (5)C40—C39—H39A110.1
C33—C32—C31123.7 (6)O1—C39—H39B110.1
C32—C33—C34119.0 (6)C40—C39—H39B110.1
C32—C33—H33120.5H39A—C39—H39B108.4
C34—C33—H33120.5C39—C40—H40A109.5
C35—C34—C33119.8 (6)C39—C40—H40B109.5
C35—C34—H34120.1H40A—C40—H40B109.5
C33—C34—H34120.1C39—C40—H40C109.5
C34—C35—C36118.4 (6)H40A—C40—H40C109.5
C34—C35—H35120.8H40B—C40—H40C109.5
C36—C35—H35120.8C42—C41—H41A109.5
N6—C36—C35123.1 (6)C42—C41—H41B109.5
N6—C36—H36118.5H41A—C41—H41B109.5
C35—C36—H36118.5C42—C41—H41C109.5
C1—N1—C12118.5 (5)H41A—C41—H41C109.5
C1—N1—Ru1128.9 (4)H41B—C41—H41C109.5
C12—N1—Ru1112.5 (4)O2—C42—C41109.1 (8)
C10—N2—C11117.4 (5)O2—C42—H42A109.9
C10—N2—Ru1129.4 (4)C41—C42—H42A109.9
C11—N2—Ru1113.2 (4)O2—C42—H42B109.9
C17—N3—C21118.9 (5)C41—C42—H42B109.9
C17—N3—Ru1125.9 (4)H42A—C42—H42B108.3
C21—N3—Ru1115.2 (4)C42—O2—C43112.9 (8)
C26—N4—C22118.3 (5)O2—C43—C44106.5 (8)
C26—N4—Ru1125.5 (4)O2—C43—H43A110.4
C22—N4—Ru1116.1 (4)C44—C43—H43A110.4
C27—N5—C31118.6 (5)O2—C43—H43B110.4
C27—N5—Ru1125.5 (4)C44—C43—H43B110.4
C31—N5—Ru1115.8 (4)H43A—C43—H43B108.6
C36—N6—C32118.6 (5)C43—C44—H44A109.5
C36—N6—Ru1125.7 (4)C43—C44—H44B109.5
C32—N6—Ru1115.7 (4)H44A—C44—H44B109.5
N3—Ru1—N597.0 (2)C43—C44—H44C109.5
N3—Ru1—N478.6 (2)H44A—C44—H44C109.5
N5—Ru1—N492.98 (19)H44B—C44—H44C109.5
N3—Ru1—N6173.7 (2)
N1—C1—C2—C31.9 (10)C20—C21—N3—Ru1174.7 (5)
N1—C1—C2—C13176.6 (6)C22—C21—N3—Ru15.1 (6)
C1—C2—C3—C42.3 (11)C25—C26—N4—C220.9 (9)
C13—C2—C3—C4176.2 (7)C25—C26—N4—Ru1177.9 (4)
C2—C3—C4—C122.4 (11)C23—C22—N4—C260.1 (8)
C2—C3—C4—C5178.4 (8)C21—C22—N4—C26179.7 (5)
C3—C4—C5—C6179.0 (8)C23—C22—N4—Ru1177.3 (4)
C12—C4—C5—C60.2 (13)C21—C22—N4—Ru12.4 (6)
C4—C5—C6—C72.1 (14)C28—C27—N5—C310.5 (9)
C5—C6—C7—C113.8 (12)C28—C27—N5—Ru1177.0 (5)
C5—C6—C7—C8178.6 (8)C30—C31—N5—C270.3 (9)
C11—C7—C8—C92.5 (11)C32—C31—N5—C27179.6 (5)
C6—C7—C8—C9179.9 (7)C30—C31—N5—Ru1176.4 (5)
C7—C8—C9—C103.9 (10)C32—C31—N5—Ru12.8 (6)
C7—C8—C9—C15176.3 (7)C35—C36—N6—C323.5 (9)
C8—C9—C10—N22.6 (10)C35—C36—N6—Ru1175.6 (5)
C15—C9—C10—N2177.6 (6)C33—C32—N6—C363.1 (9)
C8—C7—C11—N20.5 (10)C31—C32—N6—C36177.1 (5)
C6—C7—C11—N2177.2 (7)C33—C32—N6—Ru1176.1 (5)
C8—C7—C11—C12179.1 (6)C31—C32—N6—Ru13.7 (6)
C6—C7—C11—C123.2 (10)C17—N3—Ru1—N586.4 (5)
C3—C4—C12—N12.1 (10)C21—N3—Ru1—N596.5 (4)
C5—C4—C12—N1178.6 (7)C17—N3—Ru1—N4178.1 (5)
C3—C4—C12—C11178.4 (6)C21—N3—Ru1—N44.9 (4)
C5—C4—C12—C110.8 (10)C17—N3—Ru1—N27.9 (5)
N2—C11—C12—N10.0 (8)C21—N3—Ru1—N2169.1 (4)
C7—C11—C12—N1179.6 (6)C17—N3—Ru1—N187.9 (5)
N2—C11—C12—C4179.5 (6)C21—N3—Ru1—N189.2 (4)
C7—C11—C12—C40.9 (10)C27—N5—Ru1—N34.3 (5)
N3—C17—C18—C192.4 (10)C31—N5—Ru1—N3179.3 (4)
C17—C18—C19—C203.0 (11)C27—N5—Ru1—N483.1 (5)
C18—C19—C20—C210.9 (11)C31—N5—Ru1—N4100.4 (4)
C19—C20—C21—N32.0 (10)C27—N5—Ru1—N6179.8 (5)
C19—C20—C21—C22178.3 (6)C31—N5—Ru1—N63.7 (4)
N3—C21—C22—N41.8 (7)C27—N5—Ru1—N291.0 (5)
C20—C21—C22—N4178.0 (6)C31—N5—Ru1—N285.5 (4)
N3—C21—C22—C23178.6 (6)C26—N4—Ru1—N3179.0 (5)
C20—C21—C22—C231.7 (10)C22—N4—Ru1—N33.9 (4)
N4—C22—C23—C241.3 (9)C26—N4—Ru1—N582.5 (5)
C21—C22—C23—C24179.0 (6)C22—N4—Ru1—N5100.4 (4)
C22—C23—C24—C251.7 (9)C26—N4—Ru1—N63.6 (5)
C23—C24—C25—C260.9 (9)C22—N4—Ru1—N6179.3 (4)
C24—C25—C26—N40.5 (9)C26—N4—Ru1—N194.8 (5)
N5—C27—C28—C290.4 (10)C22—N4—Ru1—N182.3 (4)
C27—C28—C29—C300.5 (10)C36—N6—Ru1—N5176.8 (5)
C28—C29—C30—C311.4 (10)C32—N6—Ru1—N54.0 (4)
C29—C30—C31—N51.3 (9)C36—N6—Ru1—N485.2 (5)
C29—C30—C31—C32179.5 (6)C32—N6—Ru1—N495.6 (4)
N5—C31—C32—N60.6 (7)C36—N6—Ru1—N289.3 (5)
C30—C31—C32—N6179.8 (6)C32—N6—Ru1—N289.8 (4)
N5—C31—C32—C33179.2 (6)C36—N6—Ru1—N19.2 (5)
C30—C31—C32—C330.0 (10)C32—N6—Ru1—N1170.0 (4)
N6—C32—C33—C341.4 (10)C10—N2—Ru1—N396.5 (6)
C31—C32—C33—C34178.8 (6)C11—N2—Ru1—N380.9 (4)
C32—C33—C34—C350.1 (10)C10—N2—Ru1—N50.8 (6)
C33—C34—C35—C360.2 (10)C11—N2—Ru1—N5178.2 (4)
C34—C35—C36—N62.0 (10)C10—N2—Ru1—N679.3 (6)
C2—C1—N1—C121.6 (9)C11—N2—Ru1—N6103.2 (4)
C2—C1—N1—Ru1174.6 (5)C10—N2—Ru1—N1177.4 (6)
C4—C12—N1—C11.7 (9)C11—N2—Ru1—N15.2 (4)
C11—C12—N1—C1178.8 (6)C1—N1—Ru1—N386.2 (6)
C4—C12—N1—Ru1175.1 (5)C12—N1—Ru1—N390.2 (4)
C11—C12—N1—Ru14.4 (7)C1—N1—Ru1—N47.8 (6)
C9—C10—N2—C110.2 (9)C12—N1—Ru1—N4168.6 (4)
C9—C10—N2—Ru1177.1 (5)C1—N1—Ru1—N689.9 (6)
C7—C11—N2—C101.8 (9)C12—N1—Ru1—N693.7 (4)
C12—C11—N2—C10177.8 (6)C1—N1—Ru1—N2178.5 (6)
C7—C11—N2—Ru1176.0 (5)C12—N1—Ru1—N25.1 (4)
C12—C11—N2—Ru14.4 (7)C37—C38—O1—C39179.3 (12)
C18—C17—N3—C210.4 (9)C38—O1—C39—C40178.8 (11)
C18—C17—N3—Ru1176.6 (5)C41—C42—O2—C43178.7 (9)
C20—C21—N3—C172.6 (9)C42—O2—C43—C44175.8 (8)
C22—C21—N3—C17177.6 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C1—H1···F210.952.463.204 (7)135
C5—H5···F20.952.433.312 (8)154
C8—H8···O1i0.952.583.257 (10)129
C14—H14···F4Aii0.952.373.29 (3)163
C14—H14···F4Bii0.952.213.161 (19)174
C16—H16···F5Aiii0.952.193.143 (18)175
C16—H16···F5Biii0.952.393.30 (2)161
C17—H17···F26iv0.952.523.165 (8)125
C19—H19···F3Ai0.952.563.15 (3)120
C19—H19···F3Bi0.952.363.10 (2)134
C20—H20···F25v0.952.393.336 (8)177
C23—H23···F25v0.952.433.384 (8)178
C30—H30···F24vi0.952.523.467 (8)175
C33—H33···F24vi0.952.383.334 (8)177
C34—H34···F6Avii0.952.333.16 (3)145
C34—H34···F6Bvii0.952.403.056 (17)126
C36—H36···F230.952.513.138 (8)124
Symmetry codes: (i) x, y+1, z+1; (ii) x+1, y+1, z+1; (iii) x, y, z+1; (iv) x1, y, z; (v) x+1, y+1, z; (vi) x+1, y, z; (vii) x+1, y, z+1.
 

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