metal-organic compounds
In the monoclinic crystal structure of the title compound, trans-[Ru(C3H5OS2)2(C18H15P)2]PF6·H2O, the structure of the RuIII complex cation is very similar to that in the orthorhombic crystal of the nonhydrated complex [Noda, Ohuchi, Hashimoto, Fujiki, Itoh, Iwatsuki, Noda, Suzuki, Kashiwabara & Takagi (2006), Inorg. Chem. 45, 1349-1355]. In the present crystal structure, the P-Ru-P bond axes of the complex cations are aligned parallel to the [101] direction.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806013420/ob2010sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806013420/ob2010Isup2.hkl |
CCDC reference: 608465
Computing details top
Data collection: CrystalClear (Rigaku, 2001); cell refinement: CrystalClear; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
trans-Bis(O-ethylxanthato)bis(triphenylphosphine)ruthenium(III)
hexafluorophosphate monohydrate top
Crystal data top
[Ru(C3H5OS2)2(C18H15P)2]PF6·H2O | F(000) = 2100 |
Mr = 1030.98 | Dx = 1.48 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71070 Å |
a = 13.9877 (9) Å | Cell parameters from 7940 reflections |
b = 16.2122 (10) Å | θ = 3.0–27.5° |
c = 20.5103 (13) Å | µ = 0.69 mm−1 |
β = 95.904 (1)° | T = 200 K |
V = 4626.5 (5) Å3 | Platelet, brown |
Z = 4 | 0.30 × 0.22 × 0.02 mm |
Data collection top
Rigaku/MSC Mercury CCD area-detector diffractometer | 10523 independent reflections |
Radiation source: fine-focus sealed tube | 8337 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.045 |
Detector resolution: 14.63 pixels mm-1 | θmax = 27.5°, θmin = 3.0° |
ω scans | h = −18→18 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1999) | k = −20→21 |
Tmin = 0.872, Tmax = 0.999 | l = −26→23 |
45552 measured reflections |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.058 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.156 | H-atom parameters constrained |
S = 1.12 | w = 1/[σ2(Fo2) + (0.0619P)2 + 6.0622P] where P = (Fo2 + 2Fc2)/3 |
10523 reflections | (Δ/σ)max = 0.001 |
541 parameters | Δρmax = 1.19 e Å−3 |
0 restraints | Δρmin = −0.69 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ru1 | 0.66559 (2) | 0.23346 (2) | 0.424049 (15) | 0.02360 (11) | |
S1 | 0.76618 (7) | 0.34591 (7) | 0.40442 (5) | 0.0311 (2) | |
S2 | 0.58537 (8) | 0.35544 (7) | 0.45350 (5) | 0.0313 (2) | |
S6 | 0.57114 (8) | 0.11646 (7) | 0.44461 (6) | 0.0329 (2) | |
S7 | 0.74703 (8) | 0.11672 (7) | 0.38861 (5) | 0.0317 (2) | |
P1 | 0.76385 (8) | 0.22020 (7) | 0.52949 (5) | 0.0281 (2) | |
P2 | 0.55992 (7) | 0.24538 (6) | 0.32201 (5) | 0.0236 (2) | |
P3 | 0.94909 (9) | 0.25472 (8) | 0.25808 (6) | 0.0384 (3) | |
F1 | 0.8817 (2) | 0.3277 (2) | 0.22778 (16) | 0.0632 (9) | |
F2 | 1.0320 (3) | 0.2858 (3) | 0.2175 (2) | 0.0937 (14) | |
F3 | 0.9887 (3) | 0.3128 (2) | 0.31758 (19) | 0.0814 (11) | |
F4 | 0.9085 (3) | 0.1962 (3) | 0.20075 (19) | 0.0911 (13) | |
F5 | 0.8656 (2) | 0.2246 (2) | 0.30035 (18) | 0.0746 (11) | |
F6 | 1.0173 (2) | 0.18204 (19) | 0.28838 (18) | 0.0653 (9) | |
O1 | 0.6921 (3) | 0.4888 (2) | 0.43083 (18) | 0.0505 (9) | |
O6 | 0.6600 (2) | −0.0220 (2) | 0.40749 (18) | 0.0479 (9) | |
O51 | 0.5725 (16) | 0.0787 (7) | −0.0227 (8) | 0.194 (11) | 0.50 |
O52 | 0.5301 (8) | 0.0411 (9) | −0.0002 (7) | 0.121 (7) | 0.50 |
C1 | 0.6808 (3) | 0.4081 (3) | 0.4308 (2) | 0.0343 (10) | |
C2 | 0.6173 (5) | 0.5397 (3) | 0.4565 (4) | 0.0720 (19) | |
C3 | 0.6412 (6) | 0.6258 (4) | 0.4489 (4) | 0.088 (2) | |
C6 | 0.6576 (3) | 0.0586 (3) | 0.4133 (2) | 0.0366 (10) | |
C7 | 0.5779 (4) | −0.0690 (4) | 0.4255 (4) | 0.084 (2) | |
C8 | 0.6065 (4) | −0.1556 (3) | 0.4358 (3) | 0.0552 (14) | |
C11 | 0.8939 (3) | 0.2117 (3) | 0.5271 (2) | 0.0354 (10) | |
C12 | 0.9520 (4) | 0.1953 (4) | 0.5856 (2) | 0.0521 (14) | |
C13 | 1.0492 (4) | 0.1822 (5) | 0.5858 (3) | 0.0693 (19) | |
C14 | 1.0912 (4) | 0.1868 (5) | 0.5276 (3) | 0.083 (2) | |
C15 | 1.0351 (4) | 0.2022 (5) | 0.4689 (3) | 0.0678 (18) | |
C16 | 0.9375 (3) | 0.2145 (3) | 0.4689 (2) | 0.0447 (12) | |
C17 | 0.7473 (3) | 0.3084 (3) | 0.5830 (2) | 0.0347 (10) | |
C18 | 0.6571 (4) | 0.3228 (3) | 0.6050 (2) | 0.0407 (11) | |
C19 | 0.6417 (5) | 0.3912 (4) | 0.6428 (2) | 0.0563 (15) | |
C20 | 0.7137 (5) | 0.4471 (4) | 0.6577 (3) | 0.0692 (18) | |
C21 | 0.8019 (5) | 0.4349 (4) | 0.6354 (3) | 0.0708 (18) | |
C22 | 0.8201 (4) | 0.3652 (3) | 0.5985 (3) | 0.0519 (13) | |
C23 | 0.7426 (3) | 0.1269 (3) | 0.5775 (2) | 0.0332 (10) | |
C24 | 0.6897 (4) | 0.1258 (3) | 0.6307 (2) | 0.0433 (11) | |
C25 | 0.6785 (4) | 0.0530 (4) | 0.6649 (3) | 0.0572 (15) | |
C26 | 0.7183 (5) | −0.0197 (4) | 0.6463 (3) | 0.0609 (16) | |
C27 | 0.7708 (5) | −0.0200 (4) | 0.5926 (3) | 0.0605 (15) | |
C28 | 0.7833 (4) | 0.0527 (3) | 0.5584 (2) | 0.0467 (12) | |
C29 | 0.4308 (3) | 0.2419 (2) | 0.33015 (19) | 0.0249 (8) | |
C30 | 0.3664 (3) | 0.2347 (3) | 0.2736 (2) | 0.0364 (10) | |
C31 | 0.2683 (3) | 0.2387 (3) | 0.2768 (3) | 0.0444 (12) | |
C32 | 0.2322 (3) | 0.2505 (3) | 0.3369 (3) | 0.0466 (13) | |
C33 | 0.2946 (3) | 0.2549 (3) | 0.3931 (2) | 0.0414 (11) | |
C34 | 0.3937 (3) | 0.2504 (3) | 0.3897 (2) | 0.0321 (10) | |
C35 | 0.5755 (3) | 0.1605 (3) | 0.2652 (2) | 0.0299 (9) | |
C36 | 0.5251 (3) | 0.0873 (3) | 0.2718 (2) | 0.0405 (11) | |
C37 | 0.5416 (4) | 0.0177 (3) | 0.2348 (3) | 0.0504 (13) | |
C38 | 0.6076 (4) | 0.0218 (4) | 0.1903 (3) | 0.0551 (14) | |
C39 | 0.6592 (5) | 0.0922 (4) | 0.1836 (3) | 0.0667 (18) | |
C40 | 0.6434 (4) | 0.1617 (3) | 0.2205 (2) | 0.0465 (12) | |
C41 | 0.5731 (3) | 0.3432 (2) | 0.27843 (19) | 0.0274 (9) | |
C42 | 0.4979 (3) | 0.3994 (3) | 0.2694 (2) | 0.0383 (11) | |
C43 | 0.5106 (4) | 0.4757 (3) | 0.2392 (3) | 0.0504 (13) | |
C44 | 0.5989 (4) | 0.4953 (3) | 0.2184 (3) | 0.0497 (13) | |
C45 | 0.6741 (3) | 0.4393 (3) | 0.2268 (2) | 0.0408 (11) | |
C46 | 0.6617 (3) | 0.3643 (3) | 0.2571 (2) | 0.0321 (9) | |
H2A | 0.5541 | 0.5276 | 0.4321 | 0.089* | |
H2B | 0.6136 | 0.5270 | 0.5033 | 0.089* | |
H3A | 0.7042 | 0.6371 | 0.4727 | 0.107* | |
H3B | 0.5924 | 0.6602 | 0.4666 | 0.107* | |
H3C | 0.6431 | 0.6383 | 0.4023 | 0.107* | |
H7A | 0.5242 | −0.0651 | 0.3902 | 0.107* | |
H7B | 0.5559 | −0.0461 | 0.4662 | 0.107* | |
H8A | 0.6284 | −0.1778 | 0.3955 | 0.066* | |
H8B | 0.5513 | −0.1877 | 0.4475 | 0.066* | |
H8C | 0.6587 | −0.1592 | 0.4714 | 0.066* | |
H12 | 0.9238 | 0.1932 | 0.6258 | 0.062* | |
H13 | 1.0874 | 0.1701 | 0.6256 | 0.084* | |
H14 | 1.1586 | 0.1793 | 0.5278 | 0.096* | |
H15 | 1.0639 | 0.2042 | 0.4289 | 0.078* | |
H16 | 0.8994 | 0.2251 | 0.4287 | 0.054* | |
H18 | 0.6060 | 0.2852 | 0.5937 | 0.049* | |
H19 | 0.5808 | 0.3993 | 0.6586 | 0.068* | |
H20 | 0.7028 | 0.4943 | 0.6834 | 0.083* | |
H21 | 0.8514 | 0.4745 | 0.6452 | 0.085* | |
H22 | 0.8819 | 0.3569 | 0.5842 | 0.064* | |
H24 | 0.6608 | 0.1752 | 0.6441 | 0.053* | |
H25 | 0.6427 | 0.0535 | 0.7018 | 0.069* | |
H26 | 0.7099 | −0.0691 | 0.6699 | 0.072* | |
H27 | 0.7984 | −0.0699 | 0.5790 | 0.073* | |
H28 | 0.8197 | 0.0521 | 0.5218 | 0.056* | |
H30 | 0.3904 | 0.2270 | 0.2323 | 0.045* | |
H31 | 0.2255 | 0.2334 | 0.2379 | 0.053* | |
H32 | 0.1649 | 0.2555 | 0.3391 | 0.056* | |
H33 | 0.2703 | 0.2609 | 0.4344 | 0.050* | |
H34 | 0.4362 | 0.2534 | 0.4289 | 0.039* | |
H36 | 0.4783 | 0.0849 | 0.3023 | 0.050* | |
H37 | 0.5074 | −0.0320 | 0.2404 | 0.060* | |
H38 | 0.6177 | −0.0248 | 0.1637 | 0.066* | |
H39 | 0.7064 | 0.0936 | 0.1535 | 0.083* | |
H40 | 0.6794 | 0.2105 | 0.2151 | 0.057* | |
H42 | 0.4373 | 0.3860 | 0.2838 | 0.046* | |
H43 | 0.4589 | 0.5138 | 0.2330 | 0.062* | |
H44 | 0.6081 | 0.5471 | 0.1983 | 0.060* | |
H45 | 0.7343 | 0.4524 | 0.2117 | 0.049* | |
H46 | 0.7139 | 0.3268 | 0.2634 | 0.040* | |
H51A | 0.6046 | 0.0438 | 0.0005 | 0.091* | 0.50 |
H51B | 0.5317 | 0.0759 | −0.0416 | 0.091* | 0.50 |
H52A | 0.5887 | 0.0303 | 0.0086 | 0.091* | 0.50 |
H52B | 0.5018 | 0.0256 | 0.0189 | 0.091* | 0.50 |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru1 | 0.0233 (2) | 0.0247 (2) | 0.0232 (2) | −0.0005 (1) | 0.0043 (1) | 0.0015 (1) |
S1 | 0.0301 (5) | 0.0295 (6) | 0.0343 (6) | −0.0055 (4) | 0.0050 (4) | 0.0022 (4) |
S2 | 0.0328 (5) | 0.0288 (6) | 0.0329 (6) | 0.0029 (4) | 0.0064 (4) | −0.0020 (4) |
S6 | 0.0309 (5) | 0.0286 (6) | 0.0406 (6) | −0.0031 (4) | 0.0102 (5) | 0.0063 (5) |
S7 | 0.0304 (5) | 0.0303 (6) | 0.0353 (6) | 0.0041 (4) | 0.0079 (4) | −0.0002 (4) |
P1 | 0.0284 (5) | 0.0343 (6) | 0.0216 (5) | 0.0010 (4) | 0.0032 (4) | 0.0024 (4) |
P2 | 0.0230 (5) | 0.0272 (6) | 0.0209 (5) | −0.0007 (4) | 0.0037 (4) | 0.0013 (4) |
P3 | 0.0306 (6) | 0.0410 (7) | 0.0447 (7) | 0.0007 (5) | 0.0091 (5) | 0.0035 (5) |
F1 | 0.0503 (18) | 0.068 (2) | 0.072 (2) | 0.0179 (16) | 0.0097 (16) | 0.0224 (17) |
F2 | 0.056 (2) | 0.108 (3) | 0.125 (3) | 0.014 (2) | 0.051 (2) | 0.046 (3) |
F3 | 0.092 (3) | 0.057 (2) | 0.089 (3) | 0.001 (2) | −0.018 (2) | −0.017 (2) |
F4 | 0.112 (3) | 0.084 (3) | 0.071 (2) | 0.002 (2) | −0.022 (2) | −0.027 (2) |
F5 | 0.053 (2) | 0.101 (3) | 0.074 (2) | −0.0008 (19) | 0.0242 (18) | 0.030 (2) |
F6 | 0.0524 (19) | 0.0427 (18) | 0.098 (3) | 0.0080 (14) | −0.0069 (18) | 0.0062 (17) |
O1 | 0.062 (2) | 0.0275 (18) | 0.064 (2) | −0.0020 (16) | 0.0128 (18) | −0.0029 (16) |
O6 | 0.046 (2) | 0.0307 (18) | 0.069 (2) | 0.0011 (15) | 0.0172 (17) | 0.0013 (16) |
O51 | 0.37 (3) | 0.035 (7) | 0.159 (18) | 0.035 (11) | −0.063 (17) | −0.037 (8) |
O52 | 0.058 (7) | 0.22 (2) | 0.088 (8) | 0.031 (9) | 0.045 (7) | −0.022 (12) |
C1 | 0.045 (3) | 0.026 (2) | 0.031 (2) | −0.0054 (19) | 0.0006 (19) | −0.0009 (18) |
C2 | 0.082 (5) | 0.034 (3) | 0.104 (5) | 0.012 (3) | 0.030 (4) | −0.005 (3) |
C3 | 0.141 (7) | 0.036 (3) | 0.096 (5) | 0.009 (4) | 0.058 (5) | −0.007 (3) |
C6 | 0.040 (2) | 0.028 (2) | 0.042 (3) | 0.0004 (19) | 0.002 (2) | 0.0015 (19) |
C7 | 0.056 (4) | 0.036 (3) | 0.165 (7) | 0.000 (3) | 0.039 (4) | 0.023 (4) |
C8 | 0.078 (4) | 0.033 (3) | 0.055 (3) | −0.005 (3) | 0.008 (3) | 0.004 (2) |
C11 | 0.031 (2) | 0.049 (3) | 0.026 (2) | 0.000 (2) | 0.0045 (17) | 0.0009 (19) |
C12 | 0.041 (3) | 0.084 (4) | 0.030 (2) | 0.004 (3) | −0.002 (2) | 0.005 (3) |
C13 | 0.043 (3) | 0.115 (6) | 0.046 (3) | 0.018 (3) | −0.015 (3) | 0.006 (3) |
C14 | 0.028 (3) | 0.152 (7) | 0.067 (4) | 0.015 (4) | 0.001 (3) | 0.007 (4) |
C15 | 0.035 (3) | 0.116 (6) | 0.053 (3) | 0.010 (3) | 0.006 (2) | 0.018 (4) |
C16 | 0.027 (2) | 0.070 (4) | 0.036 (3) | −0.001 (2) | 0.0025 (19) | 0.011 (2) |
C17 | 0.040 (2) | 0.039 (3) | 0.024 (2) | 0.000 (2) | −0.0021 (18) | 0.0024 (18) |
C18 | 0.048 (3) | 0.044 (3) | 0.031 (2) | 0.008 (2) | 0.006 (2) | 0.000 (2) |
C19 | 0.069 (4) | 0.064 (4) | 0.035 (3) | 0.016 (3) | 0.006 (3) | −0.006 (3) |
C20 | 0.091 (5) | 0.059 (4) | 0.055 (4) | 0.016 (4) | −0.003 (3) | −0.025 (3) |
C21 | 0.083 (5) | 0.052 (4) | 0.074 (4) | −0.014 (3) | −0.005 (4) | −0.018 (3) |
C22 | 0.050 (3) | 0.051 (3) | 0.054 (3) | −0.009 (3) | 0.000 (2) | −0.007 (3) |
C23 | 0.036 (2) | 0.036 (3) | 0.027 (2) | −0.0001 (19) | 0.0018 (18) | 0.0063 (18) |
C24 | 0.049 (3) | 0.043 (3) | 0.039 (3) | −0.002 (2) | 0.012 (2) | 0.006 (2) |
C25 | 0.068 (4) | 0.057 (4) | 0.051 (3) | −0.009 (3) | 0.027 (3) | 0.013 (3) |
C26 | 0.082 (4) | 0.047 (3) | 0.056 (3) | −0.006 (3) | 0.015 (3) | 0.022 (3) |
C27 | 0.081 (4) | 0.042 (3) | 0.058 (4) | 0.013 (3) | 0.008 (3) | 0.009 (3) |
C28 | 0.066 (3) | 0.040 (3) | 0.035 (3) | 0.009 (2) | 0.015 (2) | 0.009 (2) |
C29 | 0.0233 (19) | 0.026 (2) | 0.026 (2) | 0.0018 (15) | 0.0030 (15) | 0.0041 (16) |
C30 | 0.034 (2) | 0.042 (3) | 0.032 (2) | −0.002 (2) | 0.0025 (19) | 0.000 (2) |
C31 | 0.031 (2) | 0.052 (3) | 0.046 (3) | 0.001 (2) | −0.012 (2) | 0.006 (2) |
C32 | 0.023 (2) | 0.061 (3) | 0.055 (3) | −0.002 (2) | 0.004 (2) | 0.005 (3) |
C33 | 0.030 (2) | 0.057 (3) | 0.039 (3) | 0.000 (2) | 0.010 (2) | 0.001 (2) |
C34 | 0.025 (2) | 0.039 (3) | 0.032 (2) | −0.0029 (17) | 0.0014 (17) | 0.0023 (18) |
C35 | 0.032 (2) | 0.031 (2) | 0.026 (2) | 0.0015 (17) | 0.0005 (17) | 0.0015 (17) |
C36 | 0.041 (3) | 0.038 (3) | 0.043 (3) | −0.001 (2) | 0.008 (2) | −0.006 (2) |
C37 | 0.060 (3) | 0.032 (3) | 0.058 (3) | 0.004 (2) | 0.001 (3) | −0.014 (2) |
C38 | 0.059 (3) | 0.052 (3) | 0.054 (3) | 0.008 (3) | 0.010 (3) | −0.025 (3) |
C39 | 0.069 (4) | 0.068 (4) | 0.070 (4) | 0.001 (3) | 0.038 (3) | −0.024 (3) |
C40 | 0.047 (3) | 0.048 (3) | 0.047 (3) | −0.001 (2) | 0.020 (2) | −0.013 (2) |
C41 | 0.032 (2) | 0.027 (2) | 0.024 (2) | 0.0000 (17) | 0.0061 (16) | 0.0010 (16) |
C42 | 0.036 (2) | 0.037 (3) | 0.045 (3) | 0.0035 (19) | 0.015 (2) | 0.009 (2) |
C43 | 0.058 (3) | 0.034 (3) | 0.063 (3) | 0.013 (2) | 0.024 (3) | 0.013 (2) |
C44 | 0.064 (3) | 0.032 (3) | 0.056 (3) | −0.005 (2) | 0.019 (3) | 0.015 (2) |
C45 | 0.044 (3) | 0.041 (3) | 0.040 (3) | −0.008 (2) | 0.016 (2) | 0.006 (2) |
C46 | 0.030 (2) | 0.038 (3) | 0.029 (2) | −0.0008 (18) | 0.0070 (17) | 0.0040 (19) |
Geometric parameters (Å, º) top
Ru1—S1 | 2.3626 (11) | C36—C37 | 1.394 (6) |
Ru1—S2 | 2.3821 (11) | C37—C38 | 1.364 (7) |
Ru1—S6 | 2.3740 (11) | C38—C39 | 1.365 (8) |
Ru1—S7 | 2.3618 (11) | C39—C40 | 1.389 (7) |
Ru1—P1 | 2.4497 (11) | C41—C42 | 1.391 (6) |
Ru1—P2 | 2.4426 (10) | C41—C46 | 1.398 (6) |
S1—C1 | 1.694 (5) | C42—C43 | 1.404 (6) |
S2—C1 | 1.690 (5) | C43—C44 | 1.385 (7) |
S6—C6 | 1.707 (5) | C44—C45 | 1.386 (7) |
S7—C6 | 1.685 (5) | C45—C46 | 1.384 (6) |
P1—C11 | 1.830 (4) | O51—H51A | 0.8400 |
P1—C17 | 1.832 (5) | O51—H51B | 0.6570 |
P1—C23 | 1.845 (4) | O52—H52A | 0.8400 |
P2—C29 | 1.832 (4) | O52—H52B | 0.6367 |
P2—C35 | 1.830 (4) | C2—H2A | 0.9900 |
P2—C41 | 1.838 (4) | C2—H2B | 0.9900 |
P3—F1 | 1.598 (3) | C3—H3A | 0.9800 |
P3—F2 | 1.578 (3) | C3—H3B | 0.9800 |
P3—F3 | 1.595 (4) | C3—H3C | 0.9800 |
P3—F4 | 1.571 (4) | C7—H7A | 0.9900 |
P3—F5 | 1.601 (3) | C7—H7B | 0.9900 |
P3—F6 | 1.601 (3) | C8—H8A | 0.9800 |
O1—C1 | 1.317 (5) | C8—H8B | 0.9800 |
O1—C2 | 1.471 (6) | C8—H8C | 0.9800 |
O6—C6 | 1.314 (5) | C12—H12 | 0.9500 |
O6—C7 | 1.456 (6) | C13—H13 | 0.9500 |
C2—C3 | 1.447 (8) | C14—H14 | 0.9500 |
C7—C8 | 1.470 (7) | C15—H15 | 0.9500 |
C11—C12 | 1.405 (6) | C16—H16 | 0.9500 |
C11—C16 | 1.397 (6) | C18—H18 | 0.9500 |
C12—C13 | 1.375 (7) | C19—H19 | 0.9500 |
C13—C14 | 1.386 (8) | C20—H20 | 0.9500 |
C14—C15 | 1.390 (8) | C21—H21 | 0.9500 |
C15—C16 | 1.380 (7) | C22—H22 | 0.9500 |
C17—C18 | 1.403 (6) | C24—H24 | 0.9500 |
C17—C22 | 1.386 (7) | C25—H25 | 0.9500 |
C18—C19 | 1.384 (7) | C26—H26 | 0.9500 |
C19—C20 | 1.366 (9) | C27—H27 | 0.9500 |
C20—C21 | 1.373 (9) | C28—H28 | 0.9500 |
C21—C22 | 1.397 (8) | C30—H30 | 0.9500 |
C23—C24 | 1.381 (6) | C31—H31 | 0.9500 |
C23—C28 | 1.404 (7) | C32—H32 | 0.9500 |
C24—C25 | 1.391 (7) | C33—H33 | 0.9500 |
C25—C26 | 1.374 (8) | C34—H34 | 0.9500 |
C26—C27 | 1.386 (8) | C36—H36 | 0.9500 |
C27—C28 | 1.390 (7) | C37—H37 | 0.9500 |
C29—C30 | 1.399 (6) | C38—H38 | 0.9500 |
C29—C34 | 1.382 (6) | C39—H39 | 0.9500 |
C30—C31 | 1.381 (6) | C40—H40 | 0.9500 |
C31—C32 | 1.394 (7) | C42—H42 | 0.9500 |
C32—C33 | 1.374 (7) | C43—H43 | 0.9500 |
C33—C34 | 1.398 (6) | C44—H44 | 0.9500 |
C35—C36 | 1.394 (6) | C45—H45 | 0.9500 |
C35—C40 | 1.386 (6) | C46—H46 | 0.9500 |
S1—Ru1—S2 | 72.96 (4) | C2—C3—H3A | 109.5 |
S1—Ru1—S6 | 177.27 (4) | C2—C3—H3B | 109.5 |
S1—Ru1—S7 | 104.56 (4) | H3A—C3—H3B | 109.5 |
S1—Ru1—P1 | 85.89 (4) | C2—C3—H3C | 109.5 |
S1—Ru1—P2 | 96.40 (4) | H3A—C3—H3C | 109.5 |
S2—Ru1—S6 | 109.45 (4) | H3B—C3—H3C | 109.5 |
S2—Ru1—S7 | 176.37 (4) | O6—C7—H7A | 109.9 |
S2—Ru1—P1 | 94.88 (4) | C8—C7—H7A | 109.9 |
S2—Ru1—P2 | 83.82 (4) | O6—C7—H7B | 109.9 |
S6—Ru1—S7 | 73.10 (4) | C8—C7—H7B | 109.9 |
S6—Ru1—P1 | 92.58 (4) | H7A—C7—H7B | 108.3 |
S6—Ru1—P2 | 85.22 (4) | C7—C8—H8A | 109.5 |
S7—Ru1—P1 | 87.52 (4) | C7—C8—H8B | 109.5 |
S7—Ru1—P2 | 93.91 (4) | H8A—C8—H8B | 109.5 |
P1—Ru1—P2 | 176.90 (4) | C7—C8—H8C | 109.5 |
C1—S1—Ru1 | 87.32 (15) | H8A—C8—H8C | 109.5 |
C1—S2—Ru1 | 86.77 (16) | H8B—C8—H8C | 109.5 |
C6—S6—Ru1 | 86.74 (16) | C13—C12—H12 | 119.5 |
C6—S7—Ru1 | 87.66 (16) | C11—C12—H12 | 119.5 |
C11—P1—C17 | 105.2 (2) | C12—C13—H13 | 120.1 |
C11—P1—C23 | 99.7 (2) | C14—C13—H13 | 120.1 |
C17—P1—C23 | 106.4 (2) | C13—C14—H14 | 119.9 |
C11—P1—Ru1 | 116.87 (14) | C15—C14—H14 | 119.9 |
C17—P1—Ru1 | 111.51 (14) | C16—C15—H15 | 120.1 |
C23—P1—Ru1 | 115.85 (14) | C14—C15—H15 | 120.1 |
C29—P2—C35 | 102.58 (19) | C15—C16—H16 | 119.5 |
C29—P2—C41 | 102.75 (18) | C11—C16—H16 | 119.5 |
C35—P2—C41 | 108.31 (19) | C19—C18—H18 | 119.7 |
C29—P2—Ru1 | 115.78 (13) | C17—C18—H18 | 119.7 |
C35—P2—Ru1 | 112.62 (13) | C20—C19—H19 | 119.9 |
C41—P2—Ru1 | 113.74 (13) | C18—C19—H19 | 119.9 |
C1—O1—C2 | 117.8 (4) | C19—C20—H20 | 120.1 |
C6—O6—C7 | 118.0 (4) | C21—C20—H20 | 120.1 |
O1—C1—S1 | 120.2 (3) | C20—C21—H21 | 119.5 |
O1—C1—S2 | 126.9 (4) | C22—C21—H21 | 119.5 |
S1—C1—S2 | 112.9 (3) | C17—C22—H22 | 120.3 |
C3—C2—O1 | 108.8 (5) | C21—C22—H22 | 120.3 |
O6—C6—S6 | 127.3 (4) | C23—C24—H24 | 119.8 |
O6—C6—S7 | 120.2 (3) | C25—C24—H24 | 119.8 |
S6—C6—S7 | 112.5 (3) | C26—C25—H25 | 119.4 |
O6—C7—C8 | 109.1 (5) | C24—C25—H25 | 119.4 |
C12—C11—C16 | 118.1 (4) | C25—C26—H26 | 120.4 |
C12—C11—P1 | 118.8 (3) | C27—C26—H26 | 120.4 |
C16—C11—P1 | 122.9 (3) | C26—C27—H27 | 120.0 |
C11—C12—C13 | 121.1 (5) | C28—C27—H27 | 120.0 |
C12—C13—C14 | 119.8 (5) | C27—C28—H28 | 119.6 |
C13—C14—C15 | 120.3 (5) | C23—C28—H28 | 119.6 |
C14—C15—C16 | 119.8 (5) | C31—C30—H30 | 119.5 |
C11—C16—C15 | 120.9 (5) | C29—C30—H30 | 119.5 |
C18—C17—C22 | 118.7 (5) | C30—C31—H31 | 120.0 |
C18—C17—P1 | 119.7 (4) | C32—C31—H31 | 120.0 |
C22—C17—P1 | 121.5 (4) | C33—C32—H32 | 120.3 |
C17—C18—C19 | 120.7 (5) | C31—C32—H32 | 120.3 |
C18—C19—C20 | 120.2 (6) | C32—C33—H33 | 119.9 |
C19—C20—C21 | 119.9 (6) | C34—C33—H33 | 119.9 |
C20—C21—C22 | 121.1 (6) | C29—C34—H34 | 119.6 |
C17—C22—C21 | 119.5 (5) | C33—C34—H34 | 119.6 |
C24—C23—C28 | 118.3 (4) | C37—C36—H36 | 119.3 |
C24—C23—P1 | 124.1 (4) | C35—C36—H36 | 119.3 |
C28—C23—P1 | 117.5 (3) | C38—C37—H37 | 120.4 |
C23—C24—C25 | 120.4 (5) | C36—C37—H37 | 120.4 |
C24—C25—C26 | 121.3 (5) | C37—C38—H38 | 119.7 |
C25—C26—C27 | 119.1 (5) | C39—C38—H38 | 119.7 |
C26—C27—C28 | 120.1 (5) | C38—C39—H39 | 119.7 |
C23—C28—C27 | 120.8 (5) | C40—C39—H39 | 119.7 |
C30—C29—C34 | 118.3 (4) | C35—C40—H40 | 119.8 |
C30—C29—P2 | 118.9 (3) | C39—C40—H40 | 119.8 |
C34—C29—P2 | 122.7 (3) | C41—C42—H42 | 119.7 |
C29—C30—C31 | 121.0 (4) | C43—C42—H42 | 119.7 |
C30—C31—C32 | 120.1 (4) | C44—C43—H43 | 120.1 |
C31—C32—C33 | 119.5 (4) | C42—C43—H43 | 120.1 |
C32—C33—C34 | 120.3 (5) | C45—C44—H44 | 120.0 |
C29—C34—C33 | 120.9 (4) | C43—C44—H44 | 120.0 |
C36—C35—C40 | 117.7 (4) | C46—C45—H45 | 119.9 |
C36—C35—P2 | 118.9 (3) | C44—C45—H45 | 119.9 |
C40—C35—P2 | 123.0 (4) | C45—C46—H46 | 119.6 |
C35—C36—C37 | 121.5 (5) | C41—C46—H46 | 119.6 |
C36—C37—C38 | 119.2 (5) | H51A—O51—H51B | 132.0 |
C37—C38—C39 | 120.5 (5) | H52A—O52—H52B | 116.0 |
C38—C39—C40 | 120.6 (5) | F4—P3—F2 | 91.6 (3) |
C35—C40—C39 | 120.5 (5) | F4—P3—F3 | 178.4 (2) |
C42—C41—C46 | 118.7 (4) | F2—P3—F3 | 89.9 (3) |
C42—C41—P2 | 121.2 (3) | F4—P3—F1 | 90.2 (2) |
C46—C41—P2 | 120.0 (3) | F2—P3—F1 | 89.68 (19) |
C41—C42—C43 | 120.5 (4) | F3—P3—F1 | 90.3 (2) |
C42—C43—C44 | 119.7 (5) | F4—P3—F5 | 89.6 (2) |
C43—C44—C45 | 120.1 (4) | F2—P3—F5 | 178.8 (3) |
C44—C45—C46 | 120.2 (4) | F3—P3—F5 | 88.9 (2) |
C41—C46—C45 | 120.8 (4) | F1—P3—F5 | 90.18 (18) |
C3—C2—H2A | 109.9 | F4—P3—F6 | 90.1 (2) |
O1—C2—H2A | 109.9 | F2—P3—F6 | 89.9 (2) |
C3—C2—H2B | 109.9 | F3—P3—F6 | 89.51 (19) |
O1—C2—H2B | 109.9 | F1—P3—F6 | 179.5 (2) |
H2A—C2—H2B | 108.3 | F5—P3—F6 | 90.22 (19) |
S7—Ru1—S1—C1 | 176.87 (15) | C23—P1—C17—C22 | 121.7 (4) |
S2—Ru1—S1—C1 | −0.38 (15) | Ru1—P1—C17—C22 | −111.1 (4) |
P2—Ru1—S1—C1 | 81.12 (15) | C11—P1—C17—C18 | −168.4 (4) |
P1—Ru1—S1—C1 | −96.77 (15) | C23—P1—C17—C18 | −63.3 (4) |
S1—Ru1—S2—C1 | 0.38 (15) | Ru1—P1—C17—C18 | 64.0 (4) |
S6—Ru1—S2—C1 | 179.04 (15) | C22—C17—C18—C19 | −1.7 (7) |
P2—Ru1—S2—C1 | −98.27 (15) | P1—C17—C18—C19 | −176.9 (4) |
P1—Ru1—S2—C1 | 84.56 (15) | C17—C18—C19—C20 | 2.0 (8) |
S7—Ru1—S6—C6 | 0.57 (16) | C18—C19—C20—C21 | −0.6 (9) |
S2—Ru1—S6—C6 | 177.85 (16) | C19—C20—C21—C22 | −1.1 (10) |
P2—Ru1—S6—C6 | 96.14 (16) | C18—C17—C22—C21 | 0.0 (8) |
P1—Ru1—S6—C6 | −86.05 (16) | P1—C17—C22—C21 | 175.1 (4) |
S1—Ru1—S7—C6 | 177.98 (16) | C20—C21—C22—C17 | 1.4 (9) |
S6—Ru1—S7—C6 | −0.58 (16) | C11—P1—C23—C24 | 131.5 (4) |
P2—Ru1—S7—C6 | −84.37 (16) | C17—P1—C23—C24 | 22.4 (5) |
P1—Ru1—S7—C6 | 92.87 (16) | Ru1—P1—C23—C24 | −102.2 (4) |
S7—Ru1—P1—C11 | 50.98 (18) | C11—P1—C23—C28 | −48.2 (4) |
S1—Ru1—P1—C11 | −53.81 (18) | C17—P1—C23—C28 | −157.3 (4) |
S6—Ru1—P1—C11 | 123.92 (18) | Ru1—P1—C23—C28 | 78.1 (4) |
S2—Ru1—P1—C11 | −126.30 (18) | C28—C23—C24—C25 | 0.8 (7) |
S7—Ru1—P1—C17 | 171.97 (16) | P1—C23—C24—C25 | −178.9 (4) |
S1—Ru1—P1—C17 | 67.18 (16) | C23—C24—C25—C26 | −0.9 (9) |
S6—Ru1—P1—C17 | −115.08 (16) | C24—C25—C26—C27 | 0.3 (9) |
S2—Ru1—P1—C17 | −5.30 (16) | C25—C26—C27—C28 | 0.4 (10) |
S7—Ru1—P1—C23 | −66.08 (16) | C26—C27—C28—C23 | −0.4 (9) |
S1—Ru1—P1—C23 | −170.88 (17) | C24—C23—C28—C27 | −0.2 (8) |
S6—Ru1—P1—C23 | 6.86 (17) | P1—C23—C28—C27 | 179.6 (4) |
S2—Ru1—P1—C23 | 116.64 (16) | C35—P2—C29—C34 | 137.0 (4) |
S7—Ru1—P2—C35 | 5.05 (15) | C41—P2—C29—C34 | −110.6 (4) |
S1—Ru1—P2—C35 | 110.19 (15) | Ru1—P2—C29—C34 | 14.0 (4) |
S6—Ru1—P2—C35 | −67.60 (15) | C35—P2—C29—C30 | −46.6 (4) |
S2—Ru1—P2—C35 | −177.79 (15) | C41—P2—C29—C30 | 65.8 (4) |
S7—Ru1—P2—C29 | 122.65 (15) | Ru1—P2—C29—C30 | −169.7 (3) |
S1—Ru1—P2—C29 | −132.21 (15) | C34—C29—C30—C31 | 2.0 (7) |
S6—Ru1—P2—C29 | 50.00 (15) | P2—C29—C30—C31 | −174.6 (4) |
S2—Ru1—P2—C29 | −60.20 (15) | C29—C30—C31—C32 | 0.4 (7) |
S7—Ru1—P2—C41 | −118.66 (14) | C30—C31—C32—C33 | −2.5 (8) |
S1—Ru1—P2—C41 | −13.52 (15) | C31—C32—C33—C34 | 2.2 (8) |
S6—Ru1—P2—C41 | 168.69 (15) | C30—C29—C34—C33 | −2.3 (6) |
S2—Ru1—P2—C41 | 58.49 (14) | P2—C29—C34—C33 | 174.1 (4) |
C2—O1—C1—S2 | 3.5 (7) | C32—C33—C34—C29 | 0.2 (7) |
C2—O1—C1—S1 | −177.8 (4) | C29—P2—C35—C40 | 147.6 (4) |
Ru1—S2—C1—O1 | 178.2 (4) | C41—P2—C35—C40 | 39.4 (4) |
Ru1—S2—C1—S1 | −0.6 (2) | Ru1—P2—C35—C40 | −87.2 (4) |
Ru1—S1—C1—O1 | −178.3 (4) | C29—P2—C35—C36 | −40.0 (4) |
Ru1—S1—C1—S2 | 0.6 (2) | C41—P2—C35—C36 | −148.2 (3) |
C1—O1—C2—C3 | −177.0 (5) | Ru1—P2—C35—C36 | 85.1 (4) |
C7—O6—C6—S7 | −176.0 (5) | C40—C35—C36—C37 | −0.3 (7) |
C7—O6—C6—S6 | 4.2 (7) | P2—C35—C36—C37 | −173.0 (4) |
Ru1—S7—C6—O6 | −179.0 (4) | C35—C36—C37—C38 | −1.1 (8) |
Ru1—S7—C6—S6 | 0.8 (2) | C36—C37—C38—C39 | 2.2 (9) |
Ru1—S6—C6—O6 | 179.0 (4) | C37—C38—C39—C40 | −2.0 (10) |
Ru1—S6—C6—S7 | −0.8 (2) | C36—C35—C40—C39 | 0.5 (7) |
C6—O6—C7—C8 | −162.1 (5) | P2—C35—C40—C39 | 172.9 (4) |
C17—P1—C11—C16 | −122.7 (4) | C38—C39—C40—C35 | 0.6 (9) |
C23—P1—C11—C16 | 127.2 (4) | C35—P2—C41—C42 | 118.2 (4) |
Ru1—P1—C11—C16 | 1.6 (5) | C29—P2—C41—C42 | 10.1 (4) |
C17—P1—C11—C12 | 62.4 (5) | Ru1—P2—C41—C42 | −115.8 (3) |
C23—P1—C11—C12 | −47.7 (5) | C35—P2—C41—C46 | −65.6 (4) |
Ru1—P1—C11—C12 | −173.4 (4) | C29—P2—C41—C46 | −173.6 (3) |
C16—C11—C12—C13 | −0.1 (9) | Ru1—P2—C41—C46 | 60.4 (4) |
P1—C11—C12—C13 | 175.1 (5) | C46—C41—C42—C43 | 0.2 (7) |
C11—C12—C13—C14 | 1.2 (11) | P2—C41—C42—C43 | 176.5 (4) |
C12—C13—C14—C15 | −1.8 (12) | C41—C42—C43—C44 | −0.2 (8) |
C13—C14—C15—C16 | 1.2 (12) | C42—C43—C44—C45 | 0.7 (8) |
C14—C15—C16—C11 | −0.1 (10) | C43—C44—C45—C46 | −1.2 (8) |
C12—C11—C16—C15 | −0.5 (9) | C44—C45—C46—C41 | 1.3 (7) |
P1—C11—C16—C15 | −175.5 (5) | C42—C41—C46—C45 | −0.8 (6) |
C11—P1—C17—C22 | 16.5 (5) | P2—C41—C46—C45 | −177.1 (3) |