metal-organic compounds
(η6-p-Cymene)(1,3-dimesityl-2,3-dihydro-1H-imidazol-2-ylidene)bis(pentafluorobenzoato-κO)ruthenium(II) dichloromethane disolvate
aInstitut für Polymerchemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany, and bInstitut für Organische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany
*Correspondence e-mail: michael.buchmeiser@ipoc.uni-stuttgart.de
The title compound, [Ru(C7F5O2)2(C10H14)(C21H24N2)]·2CH2Cl2, is formed as an orange crystalline powder by the reaction of RuCl2(p-cymene)(IMes) and AgOCOC6F5 in anhydrous tetrahydrofuran (IMes = 1,3-dimesityl-2,3-dihydro-1H-imidazol-2-ylidene). The asymetric unit consists of two independent [Ru(C6F5COO)2(η6-p-cymene)(IMes)] complexes and four dichloromethane solvent molecules. In each complex molecule, the Ru atom presents a pseudo-octahedral environment with the p-cymene ligand occupying three facial coordination sites, while the remaining coordination positions are occupied by the O atoms of the pentafluorobenzoate ligands and by the imidazolylidene ligand.
Related literature
For general background to latent olefin metathesis catalysts, see: Monsaert et al. (2009). For ring-closing metathesis (RCM) studies of RuII-p-cymene, see: Jafarpour et al. (1999). For related synthetic procedures and structures, see: Zhang et al. (2006); Buchmeiser et al. (2007). For their applications in UV-triggerable-ROMP, see: Wang et al. (2008, 2010).
Experimental
Crystal data
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Data collection: APEX2 (Bruker, 2008); cell SAINT (Bruker, 2008); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 2008); software used to prepare material for publication: publCIF (Westrip, 2010).
Supporting information
https://doi.org/10.1107/S1600536812049513/im2412sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536812049513/im2412Isup2.hkl
A solution of silver pentafluorobenzoate (356.9 mg, 1.12 mmol) in 10 ml of anhydrous THF was added to a solution of RuCl2(IMes)(p-cymene) (328.5 mg, 0.54 mmol) in 10 ml of anhydrous THF under stirring. After 4 h the mixture was filtered through a short bed of celite and THF was removed in vacuo. Dichloromethane was added to dissolve the residues and the solution was filtered through glass-fiber paper and concentrated in vacuo. Diethyl ether was layered over the red, saturated CH2Cl2 solution. Red crystals suitable for X-ray analysis formed at -36°C. Yield: 310 mg (60%).
H atoms were located from difference fourier maps, but were refined with fixed individual displacement parameters [Uiso(H) = 1.2 Ueq(C) or U(H) = 1.5 Ueq(C-methyl-)] using a riding model with C—H ranging from 0.95 to 1.0 Å. In addition, the methyl groups were allowed to rotate but not to tip.
In the last years, the design and synthesis of latent olefin metathesis precatalysts has received considerable attention. Due to their latency, they exhibit no η6-p-cymene ligand, two by the pentafluorobenzoate ligands and one by the N-heterocyclic carbene. The structure is closely similar to that of recently reported compound Ru(CF3COO)(p-cymene)(IMes) (Zhang et al. 2006).
at low (usually ambient) temperature in the presence of monomer or substrate, but can be triggered quantitatively to a highly active form. This activation can be caused by a variety of different stimuli, e.g., light activation to initiate metathesis reactions. Such precatalysts are of particular interest in technical applications of ROMP, since they allow for being mixed with the monomers, its storage over a longer period of time even at elevated temperatures without concomitant polymerization (Buchmeiser et al. 2007, Monsaert et al. 2009). The title compound (Figure 1), an intermediate product for the synthesis of a photo-latent metathesis catalyst, was obtained by the reaction of RuCl2(p-cymene)(IMes) and AgOCOC6F5 in anhydrous THF (IMes = 1,3-dimesityl-2,3-dihydro-1H-imidazol-2-ylidene). It crystallizes in the P21/n (Z=8) with accompanying CH2Cl2 solvate molecules. Selected geometric parameters are given in table 1. The structure exhibits a typical three legged piano stool structure with RuII coordinated by one carbon atom of the N-heterocyclic carbene ligand and two oxygen atoms of the pentafluorobenzoate ligands. The coordination geometry around Ru is that of a distorted octahedron in which three sites are occupied by theFor general background to latent olefin metathesis catalysts, see: Monsaert et al. (2009). For ring-closing metathesis (RCM) studies of RuII-p-cymene, see: Jafarpour et al. (1999). For related synthetic procedures and structures, see: Zhang et al. (2006); Buchmeiser et al. (2007). For their applications in UV-triggerable-ROMP [define ROMP], see: Wang et al. (2008, 2010).
Data collection: APEX2 (Bruker, 2008); cell
SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 2008); software used to prepare material for publication: publCIF (Westrip, 2010).[Ru(C7F5O2)2(C10H14)(C21H24N2)]·2CH2Cl2 | F(000) = 4576 |
Mr = 1131.70 | Dx = 1.633 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 16066 reflections |
a = 18.0951 (11) Å | θ = 1.8–27.5° |
b = 22.4608 (14) Å | µ = 0.66 mm−1 |
c = 23.4293 (14) Å | T = 100 K |
β = 104.782 (3)° | Plates, orange |
V = 9207.2 (10) Å3 | 0.63 × 0.30 × 0.16 mm |
Z = 8 |
Bruker Kappa APEXII DUO diffractometer | 21150 independent reflections |
Radiation source: fine-focus sealed tube | 16066 reflections with I > 2σ(I) |
Triumph monochromator | Rint = 0.037 |
ω + Phi Scans scans | θmax = 27.5°, θmin = 1.8° |
Absorption correction: multi-scan (Blessing, 1995) | h = −23→12 |
Tmin = 0.653, Tmax = 0.746 | k = −26→29 |
88410 measured reflections | l = −30→30 |
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)] = 0.059 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.164 | H-atom parameters constrained |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0866P)2 + 19.1814P] where P = (Fo2 + 2Fc2)/3 |
21150 reflections | (Δ/σ)max = 0.001 |
1243 parameters | Δρmax = 5.08 e Å−3 |
0 restraints | Δρmin = −2.32 e Å−3 |
[Ru(C7F5O2)2(C10H14)(C21H24N2)]·2CH2Cl2 | V = 9207.2 (10) Å3 |
Mr = 1131.70 | Z = 8 |
Monoclinic, P21/n | Mo Kα radiation |
a = 18.0951 (11) Å | µ = 0.66 mm−1 |
b = 22.4608 (14) Å | T = 100 K |
c = 23.4293 (14) Å | 0.63 × 0.30 × 0.16 mm |
β = 104.782 (3)° |
Bruker Kappa APEXII DUO diffractometer | 21150 independent reflections |
Absorption correction: multi-scan (Blessing, 1995) | 16066 reflections with I > 2σ(I) |
Tmin = 0.653, Tmax = 0.746 | Rint = 0.037 |
88410 measured reflections |
R[F2 > 2σ(F2)] = 0.059 | 0 restraints |
wR(F2) = 0.164 | H-atom parameters constrained |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0866P)2 + 19.1814P] where P = (Fo2 + 2Fc2)/3 |
21150 reflections | Δρmax = 5.08 e Å−3 |
1243 parameters | Δρmin = −2.32 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) 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 > σ(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. |
x | y | z | Uiso*/Ueq | ||
Ru1A | 0.211201 (14) | 0.733381 (14) | 0.034965 (12) | 0.01547 (8) | |
F1A | 0.19263 (11) | 0.80651 (10) | 0.20855 (9) | 0.0201 (4) | |
F2A | 0.22409 (13) | 0.80990 (11) | 0.32495 (10) | 0.0267 (5) | |
F3A | 0.37020 (14) | 0.82051 (11) | 0.39036 (9) | 0.0271 (5) | |
F4A | 0.48626 (12) | 0.82406 (11) | 0.33637 (10) | 0.0262 (5) | |
F5A | 0.45810 (11) | 0.81535 (11) | 0.21975 (10) | 0.0244 (5) | |
F6A | 0.33768 (13) | 0.64401 (11) | 0.24677 (11) | 0.0310 (5) | |
F7A | 0.33828 (15) | 0.54675 (13) | 0.31401 (11) | 0.0391 (6) | |
F8A | 0.29924 (15) | 0.43914 (12) | 0.26195 (12) | 0.0383 (6) | |
F9A | 0.26109 (17) | 0.42970 (12) | 0.14284 (12) | 0.0419 (7) | |
F10A | 0.25607 (16) | 0.52702 (11) | 0.07608 (11) | 0.0351 (6) | |
O1A | 0.24672 (13) | 0.77272 (11) | 0.11899 (10) | 0.0151 (5) | |
O2A | 0.35391 (14) | 0.82194 (12) | 0.11620 (12) | 0.0211 (6) | |
O3A | 0.22999 (13) | 0.65765 (12) | 0.09000 (11) | 0.0184 (5) | |
O4A | 0.35781 (14) | 0.66912 (13) | 0.12402 (12) | 0.0254 (6) | |
N1A | 0.07045 (15) | 0.70974 (13) | 0.08909 (12) | 0.0127 (6) | |
N2A | 0.06483 (15) | 0.79737 (13) | 0.05245 (12) | 0.0121 (5) | |
C1A | 0.10574 (18) | 0.74578 (16) | 0.05680 (15) | 0.0137 (7) | |
C2A | 0.01060 (19) | 0.73846 (16) | 0.10435 (16) | 0.0161 (7) | |
H2A | −0.0216 | 0.7223 | 0.1268 | 0.019* | |
C3A | 0.00678 (18) | 0.79328 (16) | 0.08153 (15) | 0.0150 (7) | |
H3A | −0.0287 | 0.8236 | 0.0845 | 0.018* | |
C4A | 0.3009 (2) | 0.70314 (18) | −0.00775 (16) | 0.0205 (8) | |
H4A | 0.3444 | 0.6785 | 0.0065 | 0.025* | |
C5A | 0.3088 (2) | 0.76397 (18) | 0.00058 (16) | 0.0202 (8) | |
H5A | 0.3568 | 0.7802 | 0.0208 | 0.024* | |
C6A | 0.2451 (2) | 0.80253 (19) | −0.02105 (17) | 0.0260 (9) | |
C7A | 0.1747 (2) | 0.7749 (2) | −0.05192 (16) | 0.0316 (11) | |
H7A | 0.1318 | 0.7995 | −0.0681 | 0.038* | |
C8A | 0.1666 (2) | 0.7130 (2) | −0.05920 (17) | 0.0292 (9) | |
H8A | 0.1185 | 0.6964 | −0.0790 | 0.035* | |
C9A | 0.2294 (2) | 0.6757 (2) | −0.03724 (17) | 0.0260 (9) | |
C10A | 0.2547 (3) | 0.8678 (2) | −0.0141 (2) | 0.0348 (11) | |
H10A | 0.2791 | 0.8772 | 0.0272 | 0.052* | |
H10B | 0.2046 | 0.8871 | −0.0259 | 0.052* | |
H10C | 0.2869 | 0.8822 | −0.0391 | 0.052* | |
C11A | 0.2284 (3) | 0.6079 (2) | −0.0443 (2) | 0.0325 (10) | |
H11A | 0.2649 | 0.5912 | −0.0084 | 0.039* | |
C12A | 0.2608 (3) | 0.5937 (2) | −0.0968 (2) | 0.0459 (13) | |
H12A | 0.2591 | 0.5506 | −0.1036 | 0.069* | |
H12B | 0.3138 | 0.6075 | −0.0886 | 0.069* | |
H12C | 0.2302 | 0.6138 | −0.1321 | 0.069* | |
C13A | 0.1524 (3) | 0.5774 (2) | −0.0500 (3) | 0.0459 (13) | |
H13A | 0.1344 | 0.5855 | −0.0148 | 0.069* | |
H13B | 0.1585 | 0.5344 | −0.0541 | 0.069* | |
H13C | 0.1152 | 0.5927 | −0.0850 | 0.069* | |
C14A | 0.07930 (19) | 0.64673 (16) | 0.10204 (15) | 0.0164 (7) | |
C15A | 0.0405 (2) | 0.60653 (19) | 0.05989 (18) | 0.0281 (9) | |
C16A | 0.0422 (3) | 0.5467 (2) | 0.0756 (2) | 0.0350 (10) | |
H16A | 0.0167 | 0.5185 | 0.0472 | 0.042* | |
C17A | 0.0797 (3) | 0.52701 (19) | 0.13108 (19) | 0.0305 (9) | |
C18A | 0.11557 (19) | 0.56887 (17) | 0.17216 (16) | 0.0192 (7) | |
H18A | 0.1417 | 0.5558 | 0.2106 | 0.023* | |
C19A | 0.11490 (18) | 0.62901 (16) | 0.15943 (15) | 0.0158 (7) | |
C20A | −0.0048 (3) | 0.6271 (2) | 0.00029 (19) | 0.0339 (10) | |
H20A | −0.0465 | 0.6531 | 0.0049 | 0.051* | |
H20B | −0.0262 | 0.5926 | −0.0238 | 0.051* | |
H20C | 0.0286 | 0.6493 | −0.0192 | 0.051* | |
C21A | 0.0804 (3) | 0.4620 (2) | 0.1466 (2) | 0.0429 (12) | |
H21A | 0.0306 | 0.4444 | 0.1279 | 0.064* | |
H21B | 0.0909 | 0.4576 | 0.1895 | 0.064* | |
H21C | 0.1203 | 0.4417 | 0.1324 | 0.064* | |
C22A | 0.1509 (2) | 0.67352 (18) | 0.20563 (16) | 0.0211 (8) | |
H22A | 0.1774 | 0.6527 | 0.2418 | 0.032* | |
H22B | 0.1112 | 0.6994 | 0.2139 | 0.032* | |
H22C | 0.1876 | 0.6977 | 0.1915 | 0.032* | |
C23A | 0.06434 (18) | 0.84920 (15) | 0.01554 (15) | 0.0133 (6) | |
C24A | 0.10107 (18) | 0.90065 (16) | 0.04012 (15) | 0.0157 (7) | |
C25A | 0.0915 (2) | 0.95158 (17) | 0.00481 (17) | 0.0198 (7) | |
H25A | 0.1165 | 0.9873 | 0.0208 | 0.024* | |
C26A | 0.0469 (2) | 0.95187 (17) | −0.05264 (17) | 0.0191 (7) | |
C27A | 0.00898 (19) | 0.89935 (17) | −0.07535 (16) | 0.0186 (7) | |
H27A | −0.0224 | 0.8990 | −0.1146 | 0.022* | |
C28A | 0.01624 (18) | 0.84773 (16) | −0.04166 (15) | 0.0147 (7) | |
C29A | −0.02639 (19) | 0.79270 (17) | −0.06700 (16) | 0.0180 (7) | |
H29A | −0.0622 | 0.8022 | −0.1049 | 0.027* | |
H29B | −0.0548 | 0.7774 | −0.0396 | 0.027* | |
H29C | 0.0099 | 0.7624 | −0.0730 | 0.027* | |
C30A | 0.0376 (2) | 1.00646 (18) | −0.09032 (19) | 0.0269 (9) | |
H30A | 0.0600 | 1.0407 | −0.0661 | 0.040* | |
H30B | −0.0168 | 1.0138 | −0.1078 | 0.040* | |
H30C | 0.0637 | 1.0007 | −0.1218 | 0.040* | |
C31A | 0.1479 (2) | 0.90321 (17) | 0.10271 (17) | 0.0223 (8) | |
H31A | 0.1144 | 0.8987 | 0.1294 | 0.033* | |
H31B | 0.1743 | 0.9416 | 0.1100 | 0.033* | |
H31C | 0.1857 | 0.8710 | 0.1098 | 0.033* | |
C32A | 0.30839 (18) | 0.80074 (16) | 0.14130 (15) | 0.0143 (7) | |
C33A | 0.32401 (19) | 0.80765 (15) | 0.20791 (15) | 0.0141 (7) | |
C34A | 0.26638 (19) | 0.80762 (16) | 0.23782 (16) | 0.0159 (7) | |
C35A | 0.2813 (2) | 0.81073 (17) | 0.29843 (16) | 0.0184 (7) | |
C36A | 0.3557 (2) | 0.81628 (16) | 0.33167 (15) | 0.0182 (7) | |
C37A | 0.41394 (19) | 0.81774 (16) | 0.30390 (16) | 0.0177 (7) | |
C38A | 0.39800 (19) | 0.81357 (16) | 0.24320 (16) | 0.0161 (7) | |
C39A | 0.2966 (2) | 0.64470 (17) | 0.12117 (16) | 0.0197 (7) | |
C40A | 0.29610 (19) | 0.58889 (19) | 0.15947 (17) | 0.0217 (8) | |
C41A | 0.3175 (2) | 0.59184 (19) | 0.22004 (17) | 0.0234 (8) | |
C42A | 0.3184 (2) | 0.5420 (2) | 0.25526 (17) | 0.0265 (9) | |
C43A | 0.2987 (2) | 0.4875 (2) | 0.22897 (19) | 0.0293 (9) | |
C44A | 0.2792 (2) | 0.48252 (19) | 0.16859 (19) | 0.0284 (9) | |
C45A | 0.2765 (2) | 0.53375 (18) | 0.13436 (18) | 0.0253 (8) | |
Ru1B | 0.216163 (14) | 0.751183 (12) | 0.535681 (11) | 0.01067 (8) | |
F1B | 0.33746 (13) | 0.65939 (11) | 0.74261 (10) | 0.0269 (5) | |
F2B | 0.34588 (14) | 0.56074 (13) | 0.80945 (10) | 0.0362 (6) | |
F3B | 0.31731 (15) | 0.45214 (12) | 0.75748 (12) | 0.0394 (7) | |
F4B | 0.28407 (16) | 0.44301 (11) | 0.63900 (13) | 0.0404 (6) | |
F5B | 0.26975 (15) | 0.54057 (11) | 0.57176 (11) | 0.0325 (6) | |
F6B | 0.19288 (11) | 0.81864 (10) | 0.71256 (9) | 0.0186 (4) | |
F7B | 0.22163 (12) | 0.81990 (10) | 0.82943 (10) | 0.0235 (5) | |
F8B | 0.36714 (13) | 0.81805 (11) | 0.89705 (9) | 0.0254 (5) | |
F9B | 0.48511 (12) | 0.81307 (12) | 0.84560 (10) | 0.0287 (5) | |
F10B | 0.45904 (12) | 0.80537 (12) | 0.72857 (10) | 0.0276 (5) | |
O1B | 0.23489 (13) | 0.67194 (11) | 0.58540 (11) | 0.0152 (5) | |
O2B | 0.36216 (13) | 0.68584 (12) | 0.62238 (12) | 0.0214 (6) | |
O3B | 0.24842 (12) | 0.78394 (11) | 0.62251 (10) | 0.0144 (5) | |
O4B | 0.35836 (14) | 0.83282 (12) | 0.62617 (11) | 0.0188 (5) | |
N1B | 0.06452 (15) | 0.80710 (13) | 0.55291 (12) | 0.0128 (6) | |
N2B | 0.07508 (15) | 0.71824 (13) | 0.58685 (12) | 0.0118 (5) | |
C1B | 0.10899 (18) | 0.75737 (15) | 0.55659 (15) | 0.0127 (6) | |
C2B | 0.00643 (18) | 0.79907 (17) | 0.58090 (15) | 0.0163 (7) | |
H2B | −0.0307 | 0.8278 | 0.5845 | 0.020* | |
C3B | 0.01232 (18) | 0.74379 (17) | 0.60178 (16) | 0.0165 (7) | |
H3B | −0.0199 | 0.7253 | 0.6228 | 0.020* | |
C4B | 0.1875 (2) | 0.80780 (17) | 0.45545 (15) | 0.0186 (7) | |
H4B | 0.1483 | 0.8366 | 0.4426 | 0.022* | |
C5B | 0.1723 (2) | 0.74728 (18) | 0.44022 (16) | 0.0192 (8) | |
H5B | 0.1223 | 0.7359 | 0.4188 | 0.023* | |
C6B | 0.22997 (19) | 0.70319 (17) | 0.45620 (15) | 0.0178 (7) | |
C7B | 0.30300 (18) | 0.72224 (17) | 0.49023 (15) | 0.0157 (7) | |
H7B | 0.3430 | 0.6939 | 0.5018 | 0.019* | |
C8B | 0.31720 (18) | 0.78133 (16) | 0.50697 (15) | 0.0156 (7) | |
H8B | 0.3661 | 0.7923 | 0.5307 | 0.019* | |
C9B | 0.2596 (2) | 0.82594 (16) | 0.48914 (15) | 0.0168 (7) | |
C10B | 0.2772 (2) | 0.89004 (17) | 0.50338 (18) | 0.0244 (8) | |
H10D | 0.3059 | 0.9063 | 0.4767 | 0.037* | |
H10E | 0.3077 | 0.8937 | 0.5443 | 0.037* | |
H10F | 0.2293 | 0.9123 | 0.4985 | 0.037* | |
C11B | 0.2146 (2) | 0.63985 (19) | 0.43595 (18) | 0.0266 (9) | |
H11B | 0.1745 | 0.6229 | 0.4538 | 0.032* | |
C12B | 0.2846 (3) | 0.6005 (2) | 0.4520 (2) | 0.0389 (11) | |
H12D | 0.3248 | 0.6175 | 0.4358 | 0.058* | |
H12E | 0.2715 | 0.5606 | 0.4354 | 0.058* | |
H12F | 0.3028 | 0.5977 | 0.4950 | 0.058* | |
C13B | 0.1843 (4) | 0.6393 (3) | 0.3682 (2) | 0.0581 (17) | |
H13D | 0.1350 | 0.6599 | 0.3569 | 0.087* | |
H13E | 0.1777 | 0.5980 | 0.3542 | 0.087* | |
H13F | 0.2209 | 0.6595 | 0.3504 | 0.087* | |
C14B | 0.06306 (18) | 0.85923 (16) | 0.51688 (15) | 0.0146 (7) | |
C15B | 0.01518 (19) | 0.85851 (17) | 0.45963 (16) | 0.0171 (7) | |
C16B | 0.0105 (2) | 0.90990 (18) | 0.42574 (17) | 0.0211 (8) | |
H16B | −0.0213 | 0.9100 | 0.3866 | 0.025* | |
C17B | 0.0512 (2) | 0.96122 (18) | 0.44769 (18) | 0.0239 (8) | |
C18B | 0.0951 (2) | 0.96080 (17) | 0.50537 (18) | 0.0226 (8) | |
H18B | 0.1214 | 0.9961 | 0.5212 | 0.027* | |
C19B | 0.10206 (19) | 0.91061 (16) | 0.54123 (16) | 0.0171 (7) | |
C20B | −0.02853 (19) | 0.80376 (17) | 0.43447 (16) | 0.0195 (7) | |
H20D | −0.0647 | 0.8136 | 0.3968 | 0.029* | |
H20E | −0.0566 | 0.7887 | 0.4622 | 0.029* | |
H20F | 0.0071 | 0.7732 | 0.4280 | 0.029* | |
C21B | 0.0454 (3) | 1.0153 (2) | 0.4091 (2) | 0.0347 (10) | |
H21D | 0.0719 | 1.0487 | 0.4325 | 0.052* | |
H21E | −0.0086 | 1.0255 | 0.3930 | 0.052* | |
H21F | 0.0689 | 1.0069 | 0.3767 | 0.052* | |
C22B | 0.1496 (2) | 0.91242 (17) | 0.60376 (17) | 0.0234 (8) | |
H22D | 0.1179 | 0.9017 | 0.6304 | 0.035* | |
H22E | 0.1701 | 0.9526 | 0.6131 | 0.035* | |
H22F | 0.1919 | 0.8841 | 0.6086 | 0.035* | |
C23B | 0.08804 (18) | 0.65534 (15) | 0.59738 (15) | 0.0135 (6) | |
C24B | 0.06337 (19) | 0.61648 (17) | 0.55047 (16) | 0.0182 (7) | |
C25B | 0.0712 (2) | 0.55586 (18) | 0.56177 (17) | 0.0224 (8) | |
H25B | 0.0559 | 0.5287 | 0.5299 | 0.027* | |
C26B | 0.1006 (2) | 0.53389 (17) | 0.61800 (18) | 0.0220 (8) | |
C27B | 0.12249 (19) | 0.57448 (16) | 0.66432 (16) | 0.0173 (7) | |
H27B | 0.1411 | 0.5599 | 0.7034 | 0.021* | |
C28B | 0.11782 (18) | 0.63565 (16) | 0.65504 (15) | 0.0155 (7) | |
C29B | 0.0265 (2) | 0.6387 (2) | 0.48910 (17) | 0.0274 (9) | |
H29D | −0.0194 | 0.6616 | 0.4896 | 0.041* | |
H29E | 0.0125 | 0.6048 | 0.4623 | 0.041* | |
H29F | 0.0626 | 0.6643 | 0.4756 | 0.041* | |
C30B | 0.1063 (3) | 0.46760 (19) | 0.6284 (2) | 0.0322 (10) | |
H30D | 0.0556 | 0.4516 | 0.6274 | 0.048* | |
H30E | 0.1412 | 0.4596 | 0.6671 | 0.048* | |
H30F | 0.1259 | 0.4486 | 0.5976 | 0.048* | |
C31B | 0.1457 (2) | 0.67853 (17) | 0.70486 (16) | 0.0179 (7) | |
H31D | 0.1704 | 0.6565 | 0.7408 | 0.027* | |
H31E | 0.1023 | 0.7012 | 0.7115 | 0.027* | |
H31F | 0.1826 | 0.7060 | 0.6949 | 0.027* | |
C32B | 0.30106 (19) | 0.65946 (16) | 0.61778 (15) | 0.0162 (7) | |
C33B | 0.30264 (18) | 0.60368 (17) | 0.65504 (16) | 0.0179 (7) | |
C34B | 0.32219 (19) | 0.60660 (18) | 0.71560 (17) | 0.0200 (8) | |
C35B | 0.3272 (2) | 0.5564 (2) | 0.75062 (17) | 0.0256 (9) | |
C36B | 0.3132 (2) | 0.50171 (19) | 0.72432 (19) | 0.0272 (9) | |
C37B | 0.2952 (2) | 0.49661 (19) | 0.66437 (19) | 0.0276 (9) | |
C38B | 0.2888 (2) | 0.54743 (18) | 0.63013 (17) | 0.0222 (8) | |
C39B | 0.31051 (18) | 0.80947 (16) | 0.64793 (15) | 0.0142 (7) | |
C40B | 0.32475 (18) | 0.81116 (15) | 0.71470 (15) | 0.0135 (7) | |
C41B | 0.26600 (18) | 0.81513 (15) | 0.74324 (15) | 0.0141 (7) | |
C42B | 0.27953 (19) | 0.81664 (16) | 0.80398 (16) | 0.0159 (7) | |
C43B | 0.3537 (2) | 0.81571 (16) | 0.83817 (15) | 0.0168 (7) | |
C44B | 0.41293 (19) | 0.81273 (17) | 0.81215 (16) | 0.0185 (7) | |
C45B | 0.39847 (19) | 0.80971 (16) | 0.75135 (16) | 0.0170 (7) | |
C1X | 0.0182 (2) | 0.85437 (19) | 0.73301 (18) | 0.0267 (9) | |
H1X1 | −0.0287 | 0.8434 | 0.7025 | 0.032* | |
H1X2 | 0.0621 | 0.8509 | 0.7153 | 0.032* | |
Cl1 | 0.03067 (7) | 0.80522 (5) | 0.79314 (5) | 0.0377 (3) | |
Cl2 | 0.01052 (6) | 0.92889 (5) | 0.75558 (6) | 0.0388 (3) | |
C2X | 0.0223 (2) | 0.8451 (2) | 0.23282 (18) | 0.0266 (9) | |
H2X1 | −0.0255 | 0.8301 | 0.2059 | 0.032* | |
H2X2 | 0.0655 | 0.8341 | 0.2162 | 0.032* | |
Cl3 | 0.03471 (7) | 0.81259 (7) | 0.30215 (6) | 0.0481 (3) | |
Cl4 | 0.01756 (7) | 0.92300 (6) | 0.23876 (9) | 0.0673 (5) | |
C3X | 0.0756 (3) | 0.4518 (2) | 0.8115 (2) | 0.0457 (13) | |
H3X1 | 0.0580 | 0.4836 | 0.8343 | 0.055* | |
H3X2 | 0.0767 | 0.4139 | 0.8332 | 0.055* | |
Cl5 | 0.16713 (7) | 0.46850 (6) | 0.80490 (6) | 0.0465 (3) | |
Cl6 | 0.01067 (7) | 0.44556 (8) | 0.74007 (6) | 0.0584 (4) | |
C4X | 0.0896 (3) | 0.4513 (2) | 0.3654 (2) | 0.0365 (11) | |
H4X1 | 0.0378 | 0.4634 | 0.3428 | 0.044* | |
H4X2 | 0.0881 | 0.4086 | 0.3754 | 0.044* | |
Cl7 | 0.15538 (6) | 0.46240 (5) | 0.32162 (5) | 0.0386 (3) | |
Cl8 | 0.11683 (9) | 0.49368 (7) | 0.43119 (7) | 0.0575 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru1A | 0.01035 (13) | 0.02837 (18) | 0.00823 (14) | 0.00618 (10) | 0.00336 (10) | 0.00032 (11) |
F1A | 0.0101 (9) | 0.0323 (13) | 0.0186 (11) | 0.0008 (8) | 0.0049 (8) | −0.0018 (9) |
F2A | 0.0305 (12) | 0.0354 (14) | 0.0210 (12) | −0.0015 (10) | 0.0187 (10) | 0.0000 (10) |
F3A | 0.0377 (13) | 0.0300 (13) | 0.0114 (11) | 0.0018 (10) | 0.0022 (9) | −0.0016 (9) |
F4A | 0.0178 (11) | 0.0308 (13) | 0.0239 (12) | −0.0001 (9) | −0.0061 (9) | −0.0040 (10) |
F5A | 0.0130 (10) | 0.0368 (14) | 0.0247 (12) | 0.0002 (9) | 0.0071 (8) | −0.0020 (10) |
F6A | 0.0294 (12) | 0.0373 (15) | 0.0261 (13) | −0.0079 (10) | 0.0064 (10) | −0.0022 (11) |
F7A | 0.0391 (15) | 0.0571 (19) | 0.0183 (12) | −0.0079 (12) | 0.0022 (10) | 0.0055 (12) |
F8A | 0.0382 (14) | 0.0394 (16) | 0.0371 (15) | 0.0058 (11) | 0.0089 (11) | 0.0201 (12) |
F9A | 0.0625 (18) | 0.0239 (14) | 0.0397 (16) | 0.0080 (12) | 0.0136 (13) | 0.0035 (12) |
F10A | 0.0552 (16) | 0.0267 (14) | 0.0212 (12) | 0.0067 (11) | 0.0059 (11) | 0.0012 (10) |
O1A | 0.0127 (11) | 0.0241 (14) | 0.0094 (11) | 0.0023 (9) | 0.0044 (9) | −0.0003 (10) |
O2A | 0.0215 (13) | 0.0239 (15) | 0.0213 (14) | −0.0029 (10) | 0.0116 (10) | 0.0000 (11) |
O3A | 0.0133 (11) | 0.0254 (14) | 0.0159 (12) | 0.0065 (9) | 0.0027 (9) | 0.0002 (10) |
O4A | 0.0143 (12) | 0.0376 (17) | 0.0233 (14) | 0.0054 (11) | 0.0030 (10) | 0.0040 (12) |
N1A | 0.0109 (12) | 0.0148 (15) | 0.0123 (13) | 0.0012 (10) | 0.0026 (10) | −0.0007 (11) |
N2A | 0.0107 (12) | 0.0165 (15) | 0.0098 (13) | 0.0005 (10) | 0.0042 (10) | 0.0005 (11) |
C1A | 0.0109 (15) | 0.0214 (19) | 0.0074 (15) | 0.0032 (12) | 0.0000 (12) | 0.0006 (13) |
C2A | 0.0127 (15) | 0.0204 (19) | 0.0163 (17) | −0.0004 (12) | 0.0061 (13) | −0.0016 (14) |
C3A | 0.0119 (15) | 0.0200 (19) | 0.0148 (16) | 0.0030 (12) | 0.0063 (12) | −0.0020 (14) |
C4A | 0.0136 (16) | 0.036 (2) | 0.0128 (17) | 0.0019 (14) | 0.0062 (13) | −0.0065 (15) |
C5A | 0.0149 (16) | 0.036 (2) | 0.0140 (17) | 0.0065 (14) | 0.0113 (13) | 0.0071 (15) |
C6A | 0.029 (2) | 0.037 (2) | 0.0165 (18) | 0.0167 (17) | 0.0153 (15) | 0.0136 (17) |
C7A | 0.0153 (17) | 0.072 (3) | 0.0100 (17) | 0.0208 (19) | 0.0075 (13) | 0.0181 (19) |
C8A | 0.0184 (18) | 0.054 (3) | 0.0155 (19) | 0.0003 (17) | 0.0054 (14) | −0.0062 (18) |
C9A | 0.0201 (18) | 0.044 (3) | 0.0157 (18) | −0.0023 (16) | 0.0080 (14) | −0.0108 (17) |
C10A | 0.042 (2) | 0.032 (3) | 0.039 (3) | 0.0134 (19) | 0.027 (2) | 0.015 (2) |
C11A | 0.032 (2) | 0.036 (3) | 0.032 (2) | −0.0026 (18) | 0.0120 (18) | −0.0132 (19) |
C12A | 0.055 (3) | 0.041 (3) | 0.049 (3) | −0.001 (2) | 0.026 (3) | −0.012 (2) |
C13A | 0.040 (3) | 0.042 (3) | 0.058 (3) | −0.005 (2) | 0.018 (2) | −0.010 (3) |
C14A | 0.0170 (16) | 0.0167 (18) | 0.0148 (17) | 0.0034 (12) | 0.0031 (13) | 0.0008 (14) |
C15A | 0.036 (2) | 0.022 (2) | 0.022 (2) | 0.0030 (16) | −0.0018 (16) | 0.0001 (16) |
C16A | 0.050 (3) | 0.022 (2) | 0.027 (2) | −0.0003 (18) | −0.0020 (19) | −0.0052 (18) |
C17A | 0.041 (2) | 0.020 (2) | 0.027 (2) | 0.0023 (17) | 0.0019 (18) | 0.0020 (17) |
C18A | 0.0148 (16) | 0.024 (2) | 0.0180 (18) | 0.0028 (13) | 0.0031 (13) | 0.0037 (15) |
C19A | 0.0127 (15) | 0.0229 (19) | 0.0126 (16) | −0.0004 (12) | 0.0049 (12) | 0.0012 (14) |
C20A | 0.047 (3) | 0.027 (2) | 0.022 (2) | 0.0028 (18) | −0.0021 (18) | −0.0026 (18) |
C21A | 0.061 (3) | 0.020 (2) | 0.038 (3) | 0.002 (2) | −0.004 (2) | 0.003 (2) |
C22A | 0.0240 (18) | 0.025 (2) | 0.0144 (17) | −0.0025 (14) | 0.0043 (14) | 0.0021 (15) |
C23A | 0.0114 (14) | 0.0155 (17) | 0.0143 (16) | 0.0023 (12) | 0.0058 (12) | 0.0014 (13) |
C24A | 0.0120 (15) | 0.0201 (19) | 0.0154 (17) | 0.0019 (12) | 0.0046 (12) | −0.0027 (14) |
C25A | 0.0162 (16) | 0.0190 (19) | 0.025 (2) | 0.0005 (13) | 0.0079 (14) | −0.0004 (15) |
C26A | 0.0180 (17) | 0.0202 (19) | 0.0219 (19) | 0.0045 (13) | 0.0104 (14) | 0.0040 (15) |
C27A | 0.0133 (16) | 0.026 (2) | 0.0158 (17) | 0.0046 (13) | 0.0028 (13) | 0.0032 (15) |
C28A | 0.0113 (14) | 0.0189 (18) | 0.0148 (17) | 0.0013 (12) | 0.0051 (12) | −0.0007 (14) |
C29A | 0.0158 (16) | 0.023 (2) | 0.0143 (17) | −0.0019 (13) | 0.0024 (13) | −0.0011 (14) |
C30A | 0.027 (2) | 0.020 (2) | 0.035 (2) | 0.0035 (15) | 0.0106 (17) | 0.0094 (17) |
C31A | 0.0243 (18) | 0.0173 (19) | 0.0218 (19) | 0.0019 (14) | −0.0005 (15) | −0.0032 (15) |
C32A | 0.0133 (15) | 0.0178 (18) | 0.0129 (16) | 0.0040 (12) | 0.0056 (12) | 0.0017 (13) |
C33A | 0.0141 (15) | 0.0131 (17) | 0.0159 (17) | −0.0007 (12) | 0.0052 (13) | 0.0004 (13) |
C34A | 0.0138 (15) | 0.0164 (18) | 0.0182 (17) | 0.0022 (12) | 0.0053 (13) | 0.0000 (14) |
C35A | 0.0219 (17) | 0.0187 (19) | 0.0173 (18) | 0.0017 (13) | 0.0099 (14) | −0.0011 (14) |
C36A | 0.0298 (19) | 0.0135 (18) | 0.0111 (16) | 0.0011 (13) | 0.0049 (14) | 0.0002 (13) |
C37A | 0.0157 (16) | 0.0140 (18) | 0.0199 (18) | 0.0015 (12) | −0.0019 (13) | −0.0015 (14) |
C38A | 0.0134 (15) | 0.0151 (18) | 0.0209 (18) | −0.0002 (12) | 0.0064 (13) | −0.0003 (14) |
C39A | 0.0166 (17) | 0.024 (2) | 0.0188 (18) | 0.0065 (14) | 0.0057 (13) | 0.0010 (15) |
C40A | 0.0114 (16) | 0.034 (2) | 0.0186 (18) | 0.0060 (14) | 0.0023 (13) | 0.0048 (16) |
C41A | 0.0156 (17) | 0.032 (2) | 0.0221 (19) | −0.0025 (14) | 0.0033 (14) | −0.0025 (16) |
C42A | 0.0173 (17) | 0.043 (3) | 0.0173 (19) | 0.0003 (16) | 0.0011 (14) | 0.0081 (17) |
C43A | 0.0233 (19) | 0.034 (2) | 0.029 (2) | 0.0065 (16) | 0.0038 (16) | 0.0104 (18) |
C44A | 0.030 (2) | 0.023 (2) | 0.033 (2) | 0.0032 (16) | 0.0087 (17) | −0.0002 (18) |
C45A | 0.028 (2) | 0.025 (2) | 0.021 (2) | 0.0093 (15) | 0.0029 (15) | 0.0013 (16) |
Ru1B | 0.00835 (13) | 0.01568 (15) | 0.00840 (14) | 0.00120 (9) | 0.00290 (9) | 0.00106 (10) |
F1B | 0.0248 (11) | 0.0355 (14) | 0.0197 (11) | −0.0034 (9) | 0.0042 (9) | −0.0018 (10) |
F2B | 0.0350 (14) | 0.0540 (18) | 0.0182 (12) | 0.0007 (12) | 0.0042 (10) | 0.0104 (11) |
F3B | 0.0428 (15) | 0.0350 (15) | 0.0442 (16) | 0.0099 (11) | 0.0181 (12) | 0.0252 (13) |
F4B | 0.0535 (17) | 0.0185 (13) | 0.0512 (17) | 0.0038 (11) | 0.0170 (13) | −0.0020 (12) |
F5B | 0.0452 (15) | 0.0299 (14) | 0.0225 (12) | 0.0023 (11) | 0.0087 (10) | −0.0012 (10) |
F6B | 0.0105 (9) | 0.0270 (12) | 0.0178 (10) | 0.0007 (8) | 0.0026 (8) | −0.0021 (9) |
F7B | 0.0222 (11) | 0.0326 (13) | 0.0194 (11) | −0.0005 (9) | 0.0123 (9) | −0.0013 (9) |
F8B | 0.0292 (12) | 0.0372 (14) | 0.0090 (10) | 0.0022 (10) | 0.0038 (8) | −0.0009 (9) |
F9B | 0.0164 (11) | 0.0481 (16) | 0.0174 (11) | 0.0018 (9) | −0.0038 (8) | −0.0046 (10) |
F10B | 0.0110 (10) | 0.0540 (16) | 0.0182 (11) | 0.0022 (9) | 0.0049 (8) | −0.0049 (10) |
O1B | 0.0113 (11) | 0.0187 (13) | 0.0160 (12) | 0.0011 (9) | 0.0042 (9) | 0.0030 (10) |
O2B | 0.0097 (11) | 0.0285 (15) | 0.0254 (14) | 0.0000 (10) | 0.0033 (10) | 0.0086 (11) |
O3B | 0.0096 (10) | 0.0233 (14) | 0.0105 (11) | −0.0001 (9) | 0.0029 (8) | −0.0008 (10) |
O4B | 0.0174 (12) | 0.0259 (14) | 0.0151 (12) | −0.0058 (10) | 0.0080 (10) | −0.0003 (11) |
N1B | 0.0104 (12) | 0.0180 (15) | 0.0105 (13) | −0.0006 (10) | 0.0038 (10) | 0.0015 (11) |
N2B | 0.0095 (12) | 0.0173 (15) | 0.0095 (13) | −0.0012 (10) | 0.0043 (10) | −0.0006 (11) |
C1B | 0.0106 (14) | 0.0175 (18) | 0.0092 (15) | 0.0001 (12) | 0.0010 (11) | −0.0006 (13) |
C2B | 0.0116 (15) | 0.025 (2) | 0.0134 (16) | 0.0027 (13) | 0.0051 (12) | 0.0002 (14) |
C3B | 0.0081 (14) | 0.028 (2) | 0.0147 (17) | −0.0001 (12) | 0.0045 (12) | −0.0026 (14) |
C4B | 0.0172 (16) | 0.028 (2) | 0.0117 (17) | 0.0072 (14) | 0.0059 (13) | 0.0070 (14) |
C5B | 0.0150 (16) | 0.033 (2) | 0.0097 (17) | 0.0027 (14) | 0.0026 (13) | 0.0026 (14) |
C6B | 0.0168 (16) | 0.027 (2) | 0.0112 (16) | 0.0017 (13) | 0.0062 (13) | −0.0013 (14) |
C7B | 0.0119 (15) | 0.026 (2) | 0.0118 (16) | 0.0048 (13) | 0.0072 (12) | 0.0013 (14) |
C8B | 0.0110 (15) | 0.0236 (19) | 0.0140 (16) | −0.0001 (12) | 0.0067 (12) | 0.0034 (14) |
C9B | 0.0189 (16) | 0.0210 (19) | 0.0147 (17) | 0.0037 (13) | 0.0121 (13) | 0.0058 (14) |
C10B | 0.028 (2) | 0.021 (2) | 0.028 (2) | 0.0021 (15) | 0.0147 (16) | 0.0069 (16) |
C11B | 0.0253 (19) | 0.029 (2) | 0.026 (2) | −0.0011 (16) | 0.0085 (16) | −0.0091 (17) |
C12B | 0.044 (3) | 0.029 (3) | 0.044 (3) | 0.0033 (19) | 0.012 (2) | −0.006 (2) |
C13B | 0.071 (4) | 0.048 (3) | 0.041 (3) | 0.014 (3) | −0.012 (3) | −0.018 (3) |
C14B | 0.0138 (15) | 0.0167 (18) | 0.0136 (16) | 0.0035 (12) | 0.0044 (12) | 0.0031 (13) |
C15B | 0.0104 (14) | 0.024 (2) | 0.0181 (18) | 0.0039 (13) | 0.0055 (12) | 0.0009 (14) |
C16B | 0.0158 (16) | 0.029 (2) | 0.0178 (18) | 0.0107 (14) | 0.0037 (13) | 0.0076 (15) |
C17B | 0.0241 (18) | 0.022 (2) | 0.029 (2) | 0.0103 (15) | 0.0125 (16) | 0.0115 (17) |
C18B | 0.0200 (18) | 0.019 (2) | 0.029 (2) | 0.0032 (14) | 0.0064 (15) | 0.0030 (16) |
C19B | 0.0114 (15) | 0.0185 (19) | 0.0219 (18) | 0.0032 (12) | 0.0048 (13) | 0.0006 (14) |
C20B | 0.0146 (16) | 0.028 (2) | 0.0147 (17) | −0.0006 (13) | 0.0011 (13) | −0.0024 (15) |
C21B | 0.032 (2) | 0.033 (3) | 0.042 (3) | 0.0123 (18) | 0.0145 (19) | 0.019 (2) |
C22B | 0.0243 (19) | 0.019 (2) | 0.023 (2) | −0.0008 (14) | −0.0016 (15) | −0.0023 (16) |
C23B | 0.0101 (14) | 0.0152 (17) | 0.0164 (17) | −0.0024 (11) | 0.0056 (12) | 0.0010 (13) |
C24B | 0.0158 (16) | 0.024 (2) | 0.0159 (17) | −0.0022 (13) | 0.0056 (13) | −0.0030 (14) |
C25B | 0.0228 (18) | 0.021 (2) | 0.024 (2) | −0.0050 (14) | 0.0072 (15) | −0.0056 (16) |
C26B | 0.0180 (17) | 0.021 (2) | 0.027 (2) | −0.0037 (13) | 0.0075 (15) | −0.0027 (16) |
C27B | 0.0138 (16) | 0.0205 (19) | 0.0176 (17) | −0.0008 (13) | 0.0041 (13) | 0.0031 (14) |
C28B | 0.0086 (14) | 0.0230 (19) | 0.0158 (17) | −0.0021 (12) | 0.0047 (12) | −0.0006 (14) |
C29B | 0.034 (2) | 0.032 (2) | 0.0136 (18) | −0.0062 (17) | −0.0001 (15) | −0.0061 (16) |
C30B | 0.035 (2) | 0.023 (2) | 0.037 (2) | −0.0022 (17) | 0.0069 (19) | −0.0013 (19) |
C31B | 0.0171 (16) | 0.022 (2) | 0.0144 (17) | −0.0005 (13) | 0.0043 (13) | −0.0003 (14) |
C32B | 0.0134 (15) | 0.0216 (19) | 0.0150 (17) | 0.0034 (13) | 0.0062 (12) | 0.0035 (14) |
C33B | 0.0097 (15) | 0.023 (2) | 0.0216 (18) | 0.0044 (12) | 0.0054 (13) | 0.0074 (15) |
C34B | 0.0107 (15) | 0.027 (2) | 0.0221 (19) | 0.0012 (13) | 0.0040 (13) | 0.0020 (15) |
C35B | 0.0161 (17) | 0.046 (3) | 0.0146 (18) | 0.0027 (16) | 0.0038 (14) | 0.0064 (17) |
C36B | 0.0217 (19) | 0.027 (2) | 0.034 (2) | 0.0065 (15) | 0.0092 (16) | 0.0126 (18) |
C37B | 0.028 (2) | 0.024 (2) | 0.032 (2) | 0.0035 (15) | 0.0100 (17) | 0.0048 (17) |
C38B | 0.0206 (18) | 0.023 (2) | 0.024 (2) | 0.0041 (14) | 0.0074 (14) | 0.0059 (16) |
C39B | 0.0142 (15) | 0.0162 (17) | 0.0114 (16) | 0.0027 (12) | 0.0017 (12) | −0.0017 (13) |
C40B | 0.0117 (15) | 0.0158 (17) | 0.0128 (16) | −0.0007 (12) | 0.0027 (12) | −0.0031 (13) |
C41B | 0.0126 (15) | 0.0141 (17) | 0.0149 (17) | −0.0004 (12) | 0.0023 (12) | −0.0005 (13) |
C42B | 0.0173 (16) | 0.0170 (18) | 0.0168 (17) | −0.0004 (12) | 0.0105 (13) | −0.0004 (14) |
C43B | 0.0227 (18) | 0.0154 (18) | 0.0112 (16) | −0.0006 (13) | 0.0021 (13) | −0.0025 (13) |
C44B | 0.0127 (16) | 0.025 (2) | 0.0147 (17) | 0.0001 (13) | −0.0024 (13) | −0.0027 (14) |
C45B | 0.0137 (16) | 0.0206 (19) | 0.0170 (18) | 0.0014 (12) | 0.0044 (13) | −0.0031 (14) |
C1X | 0.0226 (19) | 0.035 (2) | 0.023 (2) | −0.0010 (16) | 0.0071 (15) | −0.0024 (17) |
Cl1 | 0.0368 (6) | 0.0338 (6) | 0.0406 (6) | −0.0042 (4) | 0.0062 (5) | 0.0053 (5) |
Cl2 | 0.0271 (5) | 0.0311 (6) | 0.0569 (7) | −0.0047 (4) | 0.0086 (5) | 0.0031 (5) |
C2X | 0.0212 (18) | 0.039 (3) | 0.021 (2) | 0.0028 (16) | 0.0077 (15) | 0.0008 (17) |
Cl3 | 0.0463 (7) | 0.0596 (9) | 0.0342 (6) | −0.0093 (6) | 0.0024 (5) | 0.0200 (6) |
Cl4 | 0.0283 (6) | 0.0371 (7) | 0.1310 (15) | −0.0020 (5) | 0.0101 (7) | 0.0336 (8) |
C3X | 0.036 (3) | 0.044 (3) | 0.059 (3) | 0.012 (2) | 0.017 (2) | 0.013 (3) |
Cl5 | 0.0415 (6) | 0.0417 (7) | 0.0538 (8) | −0.0024 (5) | 0.0073 (5) | 0.0083 (6) |
Cl6 | 0.0362 (6) | 0.0881 (11) | 0.0528 (8) | 0.0171 (6) | 0.0149 (6) | 0.0301 (8) |
C4X | 0.030 (2) | 0.027 (2) | 0.055 (3) | −0.0020 (17) | 0.016 (2) | −0.009 (2) |
Cl7 | 0.0338 (6) | 0.0398 (7) | 0.0441 (7) | 0.0068 (4) | 0.0134 (5) | 0.0000 (5) |
Cl8 | 0.0607 (8) | 0.0530 (9) | 0.0687 (10) | −0.0192 (6) | 0.0346 (7) | −0.0281 (7) |
Ru1A—O1A | 2.103 (2) | Ru1B—C9B | 2.250 (3) |
Ru1A—O3A | 2.109 (3) | F1B—C34B | 1.339 (5) |
Ru1A—C1A | 2.116 (3) | F2B—C35B | 1.336 (4) |
Ru1A—C7A | 2.182 (4) | F3B—C36B | 1.349 (5) |
Ru1A—C8A | 2.196 (4) | F4B—C37B | 1.335 (5) |
Ru1A—C6A | 2.218 (4) | F5B—C38B | 1.331 (5) |
Ru1A—C4A | 2.220 (3) | F6B—C41B | 1.337 (4) |
Ru1A—C9A | 2.221 (4) | F7B—C42B | 1.333 (4) |
Ru1A—C5A | 2.228 (3) | F8B—C43B | 1.339 (4) |
F1A—C34A | 1.336 (4) | F9B—C44B | 1.341 (4) |
F2A—C35A | 1.336 (4) | F10B—C45B | 1.339 (4) |
F3A—C36A | 1.336 (4) | O1B—C32B | 1.274 (4) |
F4A—C37A | 1.343 (4) | O2B—C32B | 1.234 (4) |
F5A—C38A | 1.338 (4) | O3B—C39B | 1.267 (4) |
F6A—C41A | 1.335 (5) | O4B—C39B | 1.229 (4) |
F7A—C42A | 1.335 (5) | N1B—C1B | 1.366 (4) |
F8A—C43A | 1.331 (5) | N1B—C2B | 1.385 (4) |
F9A—C44A | 1.333 (5) | N1B—C14B | 1.440 (4) |
F10A—C45A | 1.329 (5) | N2B—C1B | 1.369 (4) |
O1A—C32A | 1.272 (4) | N2B—C3B | 1.394 (4) |
O2A—C32A | 1.224 (4) | N2B—C23B | 1.443 (4) |
O3A—C39A | 1.273 (4) | C2B—C3B | 1.329 (5) |
O4A—C39A | 1.223 (5) | C2B—H2B | 0.9500 |
N1A—C1A | 1.372 (4) | C3B—H3B | 0.9500 |
N1A—C2A | 1.384 (4) | C4B—C9B | 1.401 (5) |
N1A—C14A | 1.448 (5) | C4B—C5B | 1.415 (6) |
N2A—C1A | 1.365 (4) | C4B—H4B | 0.9500 |
N2A—C3A | 1.393 (4) | C5B—C6B | 1.418 (5) |
N2A—C23A | 1.449 (4) | C5B—H5B | 0.9500 |
C2A—C3A | 1.337 (5) | C6B—C7B | 1.424 (5) |
C2A—H2A | 0.9500 | C6B—C11B | 1.503 (5) |
C3A—H3A | 0.9500 | C7B—C8B | 1.389 (5) |
C4A—C5A | 1.382 (6) | C7B—H7B | 0.9500 |
C4A—C9A | 1.442 (5) | C8B—C9B | 1.429 (5) |
C4A—H4A | 0.9500 | C8B—H8B | 0.9500 |
C5A—C6A | 1.428 (5) | C9B—C10B | 1.494 (5) |
C5A—H5A | 0.9500 | C10B—H10D | 0.9800 |
C6A—C7A | 1.435 (6) | C10B—H10E | 0.9800 |
C6A—C10A | 1.479 (6) | C10B—H10F | 0.9800 |
C7A—C8A | 1.404 (7) | C11B—C12B | 1.512 (6) |
C7A—H7A | 0.9500 | C11B—C13B | 1.542 (7) |
C8A—C9A | 1.400 (6) | C11B—H11B | 1.0000 |
C8A—H8A | 0.9500 | C12B—H12D | 0.9800 |
C9A—C11A | 1.531 (6) | C12B—H12E | 0.9800 |
C10A—H10A | 0.9800 | C12B—H12F | 0.9800 |
C10A—H10B | 0.9800 | C13B—H13D | 0.9800 |
C10A—H10C | 0.9800 | C13B—H13E | 0.9800 |
C11A—C13A | 1.511 (6) | C13B—H13F | 0.9800 |
C11A—C12A | 1.526 (6) | C14B—C19B | 1.397 (5) |
C11A—H11A | 1.0000 | C14B—C15B | 1.399 (5) |
C12A—H12A | 0.9800 | C15B—C16B | 1.391 (5) |
C12A—H12B | 0.9800 | C15B—C20B | 1.499 (5) |
C12A—H12C | 0.9800 | C16B—C17B | 1.394 (6) |
C13A—H13A | 0.9800 | C16B—H16B | 0.9500 |
C13A—H13B | 0.9800 | C17B—C18B | 1.381 (6) |
C13A—H13C | 0.9800 | C17B—C21B | 1.501 (5) |
C14A—C15A | 1.389 (5) | C18B—C19B | 1.392 (5) |
C14A—C19A | 1.393 (5) | C18B—H18B | 0.9500 |
C15A—C16A | 1.393 (6) | C19B—C22B | 1.498 (5) |
C15A—C20A | 1.501 (6) | C20B—H20D | 0.9800 |
C16A—C17A | 1.376 (6) | C20B—H20E | 0.9800 |
C16A—H16A | 0.9500 | C20B—H20F | 0.9800 |
C17A—C18A | 1.383 (6) | C21B—H21D | 0.9800 |
C17A—C21A | 1.503 (6) | C21B—H21E | 0.9800 |
C18A—C19A | 1.383 (5) | C21B—H21F | 0.9800 |
C18A—H18A | 0.9500 | C22B—H22D | 0.9800 |
C19A—C22A | 1.495 (5) | C22B—H22E | 0.9800 |
C20A—H20A | 0.9800 | C22B—H22F | 0.9800 |
C20A—H20B | 0.9800 | C23B—C24B | 1.385 (5) |
C20A—H20C | 0.9800 | C23B—C28B | 1.393 (5) |
C21A—H21A | 0.9800 | C24B—C25B | 1.387 (6) |
C21A—H21B | 0.9800 | C24B—C29B | 1.507 (5) |
C21A—H21C | 0.9800 | C25B—C26B | 1.380 (6) |
C22A—H22A | 0.9800 | C25B—H25B | 0.9500 |
C22A—H22B | 0.9800 | C26B—C27B | 1.395 (5) |
C22A—H22C | 0.9800 | C26B—C30B | 1.508 (6) |
C23A—C24A | 1.383 (5) | C27B—C28B | 1.390 (5) |
C23A—C28A | 1.400 (5) | C27B—H27B | 0.9500 |
C24A—C25A | 1.396 (5) | C28B—C31B | 1.498 (5) |
C24A—C31A | 1.496 (5) | C29B—H29D | 0.9800 |
C25A—C26A | 1.382 (5) | C29B—H29E | 0.9800 |
C25A—H25A | 0.9500 | C29B—H29F | 0.9800 |
C26A—C27A | 1.399 (5) | C30B—H30D | 0.9800 |
C26A—C30A | 1.495 (5) | C30B—H30E | 0.9800 |
C27A—C28A | 1.390 (5) | C30B—H30F | 0.9800 |
C27A—H27A | 0.9500 | C31B—H31D | 0.9800 |
C28A—C29A | 1.497 (5) | C31B—H31E | 0.9800 |
C29A—H29A | 0.9800 | C31B—H31F | 0.9800 |
C29A—H29B | 0.9800 | C32B—C33B | 1.523 (5) |
C29A—H29C | 0.9800 | C33B—C34B | 1.374 (5) |
C30A—H30A | 0.9800 | C33B—C38B | 1.387 (6) |
C30A—H30B | 0.9800 | C34B—C35B | 1.384 (6) |
C30A—H30C | 0.9800 | C35B—C36B | 1.368 (6) |
C31A—H31A | 0.9800 | C36B—C37B | 1.363 (6) |
C31A—H31B | 0.9800 | C37B—C38B | 1.383 (6) |
C31A—H31C | 0.9800 | C39B—C40B | 1.520 (5) |
C32A—C33A | 1.521 (5) | C40B—C45B | 1.391 (5) |
C33A—C38A | 1.389 (5) | C40B—C41B | 1.396 (5) |
C33A—C34A | 1.397 (5) | C41B—C42B | 1.381 (5) |
C34A—C35A | 1.378 (5) | C42B—C43B | 1.377 (5) |
C35A—C36A | 1.378 (5) | C43B—C44B | 1.363 (5) |
C36A—C37A | 1.373 (5) | C44B—C45B | 1.383 (5) |
C37A—C38A | 1.380 (5) | C1X—Cl1 | 1.759 (4) |
C39A—C40A | 1.543 (5) | C1X—Cl2 | 1.771 (4) |
C40A—C41A | 1.374 (5) | C1X—H1X1 | 0.9900 |
C40A—C45A | 1.378 (6) | C1X—H1X2 | 0.9900 |
C41A—C42A | 1.388 (6) | C2X—Cl3 | 1.742 (4) |
C42A—C43A | 1.377 (6) | C2X—Cl4 | 1.760 (5) |
C43A—C44A | 1.372 (6) | C2X—H2X1 | 0.9900 |
C44A—C45A | 1.396 (6) | C2X—H2X2 | 0.9900 |
Ru1B—O3B | 2.101 (2) | C3X—Cl5 | 1.744 (5) |
Ru1B—O1B | 2.107 (2) | C3X—Cl6 | 1.789 (6) |
Ru1B—C1B | 2.122 (3) | C3X—H3X1 | 0.9900 |
Ru1B—C5B | 2.176 (4) | C3X—H3X2 | 0.9900 |
Ru1B—C7B | 2.209 (3) | C4X—Cl8 | 1.770 (5) |
Ru1B—C8B | 2.209 (3) | C4X—Cl7 | 1.776 (5) |
Ru1B—C4B | 2.219 (3) | C4X—H4X1 | 0.9900 |
Ru1B—C6B | 2.220 (3) | C4X—H4X2 | 0.9900 |
O1A—Ru1A—O3A | 78.67 (10) | C1B—Ru1B—C8B | 157.82 (13) |
O1A—Ru1A—C1A | 78.32 (11) | C5B—Ru1B—C8B | 79.21 (13) |
O3A—Ru1A—C1A | 88.46 (11) | C7B—Ru1B—C8B | 36.65 (14) |
O1A—Ru1A—C7A | 129.89 (16) | O3B—Ru1B—C4B | 124.52 (12) |
O3A—Ru1A—C7A | 151.38 (16) | O1B—Ru1B—C4B | 157.31 (12) |
C1A—Ru1A—C7A | 95.31 (13) | C1B—Ru1B—C4B | 97.37 (13) |
O1A—Ru1A—C8A | 167.02 (14) | C5B—Ru1B—C4B | 37.54 (14) |
O3A—Ru1A—C8A | 113.98 (15) | C7B—Ru1B—C4B | 78.55 (13) |
C1A—Ru1A—C8A | 98.46 (13) | C8B—Ru1B—C4B | 66.36 (13) |
C7A—Ru1A—C8A | 37.40 (18) | O3B—Ru1B—C6B | 156.81 (11) |
O1A—Ru1A—C6A | 101.24 (13) | O1B—Ru1B—C6B | 90.97 (12) |
O3A—Ru1A—C6A | 154.25 (12) | C1B—Ru1B—C6B | 122.03 (13) |
C1A—Ru1A—C6A | 116.94 (13) | C5B—Ru1B—C6B | 37.62 (13) |
C7A—Ru1A—C6A | 38.06 (16) | C7B—Ru1B—C6B | 37.51 (12) |
C8A—Ru1A—C6A | 68.78 (17) | C8B—Ru1B—C6B | 67.33 (13) |
O1A—Ru1A—C4A | 117.80 (11) | C4B—Ru1B—C6B | 67.64 (14) |
O3A—Ru1A—C4A | 90.37 (12) | O3B—Ru1B—C9B | 99.37 (12) |
C1A—Ru1A—C4A | 163.24 (13) | O1B—Ru1B—C9B | 150.65 (11) |
C7A—Ru1A—C4A | 78.00 (14) | C1B—Ru1B—C9B | 121.03 (13) |
C8A—Ru1A—C4A | 66.86 (14) | C5B—Ru1B—C9B | 67.23 (14) |
C6A—Ru1A—C4A | 66.63 (14) | C7B—Ru1B—C9B | 66.84 (13) |
O1A—Ru1A—C9A | 152.72 (12) | C8B—Ru1B—C9B | 37.38 (12) |
O3A—Ru1A—C9A | 87.87 (13) | C4B—Ru1B—C9B | 36.55 (13) |
C1A—Ru1A—C9A | 125.35 (14) | C6B—Ru1B—C9B | 80.09 (14) |
C7A—Ru1A—C9A | 66.86 (17) | C32B—O1B—Ru1B | 120.6 (2) |
C8A—Ru1A—C9A | 36.95 (15) | C39B—O3B—Ru1B | 127.4 (2) |
C6A—Ru1A—C9A | 80.86 (16) | C1B—N1B—C2B | 111.7 (3) |
C4A—Ru1A—C9A | 37.89 (13) | C1B—N1B—C14B | 128.6 (3) |
O1A—Ru1A—C5A | 97.34 (12) | C2B—N1B—C14B | 118.7 (3) |
O3A—Ru1A—C5A | 116.79 (12) | C1B—N2B—C3B | 111.5 (3) |
C1A—Ru1A—C5A | 153.30 (14) | C1B—N2B—C23B | 130.0 (3) |
C7A—Ru1A—C5A | 67.05 (14) | C3B—N2B—C23B | 117.9 (3) |
C8A—Ru1A—C5A | 79.83 (15) | N1B—C1B—N2B | 102.9 (3) |
C6A—Ru1A—C5A | 37.45 (13) | N1B—C1B—Ru1B | 126.7 (2) |
C4A—Ru1A—C5A | 36.21 (15) | N2B—C1B—Ru1B | 129.4 (2) |
C9A—Ru1A—C5A | 67.65 (15) | C3B—C2B—N1B | 107.3 (3) |
C32A—O1A—Ru1A | 128.3 (2) | C3B—C2B—H2B | 126.4 |
C39A—O3A—Ru1A | 121.1 (2) | N1B—C2B—H2B | 126.4 |
C1A—N1A—C2A | 111.9 (3) | C2B—C3B—N2B | 106.6 (3) |
C1A—N1A—C14A | 130.6 (3) | C2B—C3B—H3B | 126.7 |
C2A—N1A—C14A | 117.0 (3) | N2B—C3B—H3B | 126.7 |
C1A—N2A—C3A | 111.7 (3) | C9B—C4B—C5B | 121.0 (3) |
C1A—N2A—C23A | 130.3 (3) | C9B—C4B—Ru1B | 72.9 (2) |
C3A—N2A—C23A | 117.0 (3) | C5B—C4B—Ru1B | 69.6 (2) |
N2A—C1A—N1A | 102.8 (3) | C9B—C4B—H4B | 119.5 |
N2A—C1A—Ru1A | 126.8 (2) | C5B—C4B—H4B | 119.5 |
N1A—C1A—Ru1A | 129.1 (2) | Ru1B—C4B—H4B | 130.7 |
C3A—C2A—N1A | 106.9 (3) | C4B—C5B—C6B | 121.4 (3) |
C3A—C2A—H2A | 126.6 | C4B—C5B—Ru1B | 72.9 (2) |
N1A—C2A—H2A | 126.6 | C6B—C5B—Ru1B | 72.9 (2) |
C2A—C3A—N2A | 106.7 (3) | C4B—C5B—H5B | 119.3 |
C2A—C3A—H3A | 126.6 | C6B—C5B—H5B | 119.3 |
N2A—C3A—H3A | 126.6 | Ru1B—C5B—H5B | 127.0 |
C5A—C4A—C9A | 122.5 (4) | C5B—C6B—C7B | 117.0 (3) |
C5A—C4A—Ru1A | 72.2 (2) | C5B—C6B—C11B | 120.8 (3) |
C9A—C4A—Ru1A | 71.1 (2) | C7B—C6B—C11B | 122.2 (3) |
C5A—C4A—H4A | 118.7 | C5B—C6B—Ru1B | 69.5 (2) |
C9A—C4A—H4A | 118.7 | C7B—C6B—Ru1B | 70.81 (19) |
Ru1A—C4A—H4A | 130.9 | C11B—C6B—Ru1B | 132.3 (3) |
C4A—C5A—C6A | 120.3 (4) | C8B—C7B—C6B | 121.6 (3) |
C4A—C5A—Ru1A | 71.6 (2) | C8B—C7B—Ru1B | 71.69 (19) |
C6A—C5A—Ru1A | 70.9 (2) | C6B—C7B—Ru1B | 71.68 (19) |
C4A—C5A—H5A | 119.8 | C8B—C7B—H7B | 119.2 |
C6A—C5A—H5A | 119.8 | C6B—C7B—H7B | 119.2 |
Ru1A—C5A—H5A | 130.3 | Ru1B—C7B—H7B | 130.1 |
C5A—C6A—C7A | 116.6 (4) | C7B—C8B—C9B | 121.2 (3) |
C5A—C6A—C10A | 120.0 (4) | C7B—C8B—Ru1B | 71.66 (19) |
C7A—C6A—C10A | 123.3 (4) | C9B—C8B—Ru1B | 72.85 (19) |
C5A—C6A—Ru1A | 71.6 (2) | C7B—C8B—H8B | 119.4 |
C7A—C6A—Ru1A | 69.6 (2) | C9B—C8B—H8B | 119.4 |
C10A—C6A—Ru1A | 132.2 (3) | Ru1B—C8B—H8B | 128.4 |
C8A—C7A—C6A | 122.9 (3) | C4B—C9B—C8B | 117.7 (3) |
C8A—C7A—Ru1A | 71.8 (2) | C4B—C9B—C10B | 121.4 (3) |
C6A—C7A—Ru1A | 72.3 (2) | C8B—C9B—C10B | 120.8 (3) |
C8A—C7A—H7A | 118.6 | C4B—C9B—Ru1B | 70.5 (2) |
C6A—C7A—H7A | 118.6 | C8B—C9B—Ru1B | 69.77 (19) |
Ru1A—C7A—H7A | 130.0 | C10B—C9B—Ru1B | 133.8 (3) |
C9A—C8A—C7A | 119.8 (4) | C9B—C10B—H10D | 109.5 |
C9A—C8A—Ru1A | 72.5 (2) | C9B—C10B—H10E | 109.5 |
C7A—C8A—Ru1A | 70.8 (2) | H10D—C10B—H10E | 109.5 |
C9A—C8A—H8A | 120.1 | C9B—C10B—H10F | 109.5 |
C7A—C8A—H8A | 120.1 | H10D—C10B—H10F | 109.5 |
Ru1A—C8A—H8A | 128.9 | H10E—C10B—H10F | 109.5 |
C8A—C9A—C4A | 117.8 (4) | C6B—C11B—C12B | 113.5 (3) |
C8A—C9A—C11A | 124.8 (4) | C6B—C11B—C13B | 108.8 (4) |
C4A—C9A—C11A | 117.4 (4) | C12B—C11B—C13B | 107.8 (4) |
C8A—C9A—Ru1A | 70.5 (2) | C6B—C11B—H11B | 108.9 |
C4A—C9A—Ru1A | 71.0 (2) | C12B—C11B—H11B | 108.9 |
C11A—C9A—Ru1A | 131.5 (3) | C13B—C11B—H11B | 108.9 |
C6A—C10A—H10A | 109.5 | C11B—C12B—H12D | 109.5 |
C6A—C10A—H10B | 109.5 | C11B—C12B—H12E | 109.5 |
H10A—C10A—H10B | 109.5 | H12D—C12B—H12E | 109.5 |
C6A—C10A—H10C | 109.5 | C11B—C12B—H12F | 109.5 |
H10A—C10A—H10C | 109.5 | H12D—C12B—H12F | 109.5 |
H10B—C10A—H10C | 109.5 | H12E—C12B—H12F | 109.5 |
C13A—C11A—C12A | 111.2 (4) | C11B—C13B—H13D | 109.5 |
C13A—C11A—C9A | 116.4 (4) | C11B—C13B—H13E | 109.5 |
C12A—C11A—C9A | 107.4 (4) | H13D—C13B—H13E | 109.5 |
C13A—C11A—H11A | 107.2 | C11B—C13B—H13F | 109.5 |
C12A—C11A—H11A | 107.2 | H13D—C13B—H13F | 109.5 |
C9A—C11A—H11A | 107.2 | H13E—C13B—H13F | 109.5 |
C11A—C12A—H12A | 109.5 | C19B—C14B—C15B | 121.7 (3) |
C11A—C12A—H12B | 109.5 | C19B—C14B—N1B | 120.1 (3) |
H12A—C12A—H12B | 109.5 | C15B—C14B—N1B | 117.8 (3) |
C11A—C12A—H12C | 109.5 | C16B—C15B—C14B | 118.1 (3) |
H12A—C12A—H12C | 109.5 | C16B—C15B—C20B | 120.5 (3) |
H12B—C12A—H12C | 109.5 | C14B—C15B—C20B | 121.5 (3) |
C11A—C13A—H13A | 109.5 | C15B—C16B—C17B | 121.7 (3) |
C11A—C13A—H13B | 109.5 | C15B—C16B—H16B | 119.1 |
H13A—C13A—H13B | 109.5 | C17B—C16B—H16B | 119.1 |
C11A—C13A—H13C | 109.5 | C18B—C17B—C16B | 118.2 (4) |
H13A—C13A—H13C | 109.5 | C18B—C17B—C21B | 122.0 (4) |
H13B—C13A—H13C | 109.5 | C16B—C17B—C21B | 119.8 (4) |
C15A—C14A—C19A | 121.7 (4) | C17B—C18B—C19B | 122.5 (4) |
C15A—C14A—N1A | 118.5 (3) | C17B—C18B—H18B | 118.8 |
C19A—C14A—N1A | 118.7 (3) | C19B—C18B—H18B | 118.8 |
C14A—C15A—C16A | 117.8 (4) | C18B—C19B—C14B | 117.6 (3) |
C14A—C15A—C20A | 121.2 (4) | C18B—C19B—C22B | 120.6 (3) |
C16A—C15A—C20A | 121.0 (4) | C14B—C19B—C22B | 121.7 (3) |
C17A—C16A—C15A | 122.2 (4) | C15B—C20B—H20D | 109.5 |
C17A—C16A—H16A | 118.9 | C15B—C20B—H20E | 109.5 |
C15A—C16A—H16A | 118.9 | H20D—C20B—H20E | 109.5 |
C16A—C17A—C18A | 118.0 (4) | C15B—C20B—H20F | 109.5 |
C16A—C17A—C21A | 120.8 (4) | H20D—C20B—H20F | 109.5 |
C18A—C17A—C21A | 121.2 (4) | H20E—C20B—H20F | 109.5 |
C19A—C18A—C17A | 122.5 (3) | C17B—C21B—H21D | 109.5 |
C19A—C18A—H18A | 118.7 | C17B—C21B—H21E | 109.5 |
C17A—C18A—H18A | 118.7 | H21D—C21B—H21E | 109.5 |
C18A—C19A—C14A | 117.6 (3) | C17B—C21B—H21F | 109.5 |
C18A—C19A—C22A | 121.3 (3) | H21D—C21B—H21F | 109.5 |
C14A—C19A—C22A | 121.1 (3) | H21E—C21B—H21F | 109.5 |
C15A—C20A—H20A | 109.5 | C19B—C22B—H22D | 109.5 |
C15A—C20A—H20B | 109.5 | C19B—C22B—H22E | 109.5 |
H20A—C20A—H20B | 109.5 | H22D—C22B—H22E | 109.5 |
C15A—C20A—H20C | 109.5 | C19B—C22B—H22F | 109.5 |
H20A—C20A—H20C | 109.5 | H22D—C22B—H22F | 109.5 |
H20B—C20A—H20C | 109.5 | H22E—C22B—H22F | 109.5 |
C17A—C21A—H21A | 109.5 | C24B—C23B—C28B | 122.4 (3) |
C17A—C21A—H21B | 109.5 | C24B—C23B—N2B | 118.4 (3) |
H21A—C21A—H21B | 109.5 | C28B—C23B—N2B | 118.9 (3) |
C17A—C21A—H21C | 109.5 | C23B—C24B—C25B | 118.1 (3) |
H21A—C21A—H21C | 109.5 | C23B—C24B—C29B | 121.5 (3) |
H21B—C21A—H21C | 109.5 | C25B—C24B—C29B | 120.4 (3) |
C19A—C22A—H22A | 109.5 | C26B—C25B—C24B | 121.9 (4) |
C19A—C22A—H22B | 109.5 | C26B—C25B—H25B | 119.0 |
H22A—C22A—H22B | 109.5 | C24B—C25B—H25B | 119.0 |
C19A—C22A—H22C | 109.5 | C25B—C26B—C27B | 118.2 (4) |
H22A—C22A—H22C | 109.5 | C25B—C26B—C30B | 120.1 (4) |
H22B—C22A—H22C | 109.5 | C27B—C26B—C30B | 121.7 (4) |
C24A—C23A—C28A | 122.3 (3) | C28B—C27B—C26B | 122.0 (3) |
C24A—C23A—N2A | 119.6 (3) | C28B—C27B—H27B | 119.0 |
C28A—C23A—N2A | 117.4 (3) | C26B—C27B—H27B | 119.0 |
C23A—C24A—C25A | 117.6 (3) | C27B—C28B—C23B | 117.3 (3) |
C23A—C24A—C31A | 122.1 (3) | C27B—C28B—C31B | 121.2 (3) |
C25A—C24A—C31A | 120.2 (3) | C23B—C28B—C31B | 121.4 (3) |
C26A—C25A—C24A | 122.3 (4) | C24B—C29B—H29D | 109.5 |
C26A—C25A—H25A | 118.8 | C24B—C29B—H29E | 109.5 |
C24A—C25A—H25A | 118.8 | H29D—C29B—H29E | 109.5 |
C25A—C26A—C27A | 118.3 (3) | C24B—C29B—H29F | 109.5 |
C25A—C26A—C30A | 121.9 (4) | H29D—C29B—H29F | 109.5 |
C27A—C26A—C30A | 119.8 (3) | H29E—C29B—H29F | 109.5 |
C28A—C27A—C26A | 121.4 (3) | C26B—C30B—H30D | 109.5 |
C28A—C27A—H27A | 119.3 | C26B—C30B—H30E | 109.5 |
C26A—C27A—H27A | 119.3 | H30D—C30B—H30E | 109.5 |
C27A—C28A—C23A | 118.0 (3) | C26B—C30B—H30F | 109.5 |
C27A—C28A—C29A | 119.9 (3) | H30D—C30B—H30F | 109.5 |
C23A—C28A—C29A | 122.1 (3) | H30E—C30B—H30F | 109.5 |
C28A—C29A—H29A | 109.5 | C28B—C31B—H31D | 109.5 |
C28A—C29A—H29B | 109.5 | C28B—C31B—H31E | 109.5 |
H29A—C29A—H29B | 109.5 | H31D—C31B—H31E | 109.5 |
C28A—C29A—H29C | 109.5 | C28B—C31B—H31F | 109.5 |
H29A—C29A—H29C | 109.5 | H31D—C31B—H31F | 109.5 |
H29B—C29A—H29C | 109.5 | H31E—C31B—H31F | 109.5 |
C26A—C30A—H30A | 109.5 | O2B—C32B—O1B | 129.1 (3) |
C26A—C30A—H30B | 109.5 | O2B—C32B—C33B | 117.3 (3) |
H30A—C30A—H30B | 109.5 | O1B—C32B—C33B | 113.5 (3) |
C26A—C30A—H30C | 109.5 | C34B—C33B—C38B | 116.7 (3) |
H30A—C30A—H30C | 109.5 | C34B—C33B—C32B | 121.0 (3) |
H30B—C30A—H30C | 109.5 | C38B—C33B—C32B | 122.2 (3) |
C24A—C31A—H31A | 109.5 | F1B—C34B—C33B | 119.9 (3) |
C24A—C31A—H31B | 109.5 | F1B—C34B—C35B | 117.8 (3) |
H31A—C31A—H31B | 109.5 | C33B—C34B—C35B | 122.3 (4) |
C24A—C31A—H31C | 109.5 | F2B—C35B—C36B | 120.0 (4) |
H31A—C31A—H31C | 109.5 | F2B—C35B—C34B | 120.8 (4) |
H31B—C31A—H31C | 109.5 | C36B—C35B—C34B | 119.2 (4) |
O2A—C32A—O1A | 128.5 (3) | F3B—C36B—C37B | 119.2 (4) |
O2A—C32A—C33A | 118.8 (3) | F3B—C36B—C35B | 120.3 (4) |
O1A—C32A—C33A | 112.7 (3) | C37B—C36B—C35B | 120.5 (4) |
C38A—C33A—C34A | 115.5 (3) | F4B—C37B—C36B | 120.2 (4) |
C38A—C33A—C32A | 121.3 (3) | F4B—C37B—C38B | 120.3 (4) |
C34A—C33A—C32A | 123.2 (3) | C36B—C37B—C38B | 119.4 (4) |
F1A—C34A—C35A | 115.9 (3) | F5B—C38B—C37B | 117.5 (4) |
F1A—C34A—C33A | 121.2 (3) | F5B—C38B—C33B | 120.6 (3) |
C35A—C34A—C33A | 122.8 (3) | C37B—C38B—C33B | 121.9 (4) |
F2A—C35A—C36A | 120.0 (3) | O4B—C39B—O3B | 129.2 (3) |
F2A—C35A—C34A | 120.5 (3) | O4B—C39B—C40B | 117.6 (3) |
C36A—C35A—C34A | 119.5 (3) | O3B—C39B—C40B | 113.1 (3) |
F3A—C36A—C37A | 120.8 (3) | C45B—C40B—C41B | 115.7 (3) |
F3A—C36A—C35A | 119.7 (3) | C45B—C40B—C39B | 121.3 (3) |
C37A—C36A—C35A | 119.5 (3) | C41B—C40B—C39B | 123.0 (3) |
F4A—C37A—C36A | 119.3 (3) | F6B—C41B—C42B | 116.3 (3) |
F4A—C37A—C38A | 120.5 (3) | F6B—C41B—C40B | 121.1 (3) |
C36A—C37A—C38A | 120.2 (3) | C42B—C41B—C40B | 122.6 (3) |
F5A—C38A—C37A | 116.3 (3) | F7B—C42B—C43B | 120.1 (3) |
F5A—C38A—C33A | 121.3 (3) | F7B—C42B—C41B | 120.6 (3) |
C37A—C38A—C33A | 122.4 (3) | C43B—C42B—C41B | 119.3 (3) |
O4A—C39A—O3A | 129.8 (4) | F8B—C43B—C44B | 120.4 (3) |
O4A—C39A—C40A | 118.2 (3) | F8B—C43B—C42B | 119.5 (3) |
O3A—C39A—C40A | 112.0 (3) | C44B—C43B—C42B | 120.1 (3) |
C41A—C40A—C45A | 117.3 (4) | F9B—C44B—C43B | 119.9 (3) |
C41A—C40A—C39A | 121.3 (4) | F9B—C44B—C45B | 120.2 (3) |
C45A—C40A—C39A | 121.4 (3) | C43B—C44B—C45B | 120.0 (3) |
F6A—C41A—C40A | 119.9 (4) | F10B—C45B—C44B | 117.1 (3) |
F6A—C41A—C42A | 117.9 (4) | F10B—C45B—C40B | 120.6 (3) |
C40A—C41A—C42A | 122.2 (4) | C44B—C45B—C40B | 122.3 (3) |
F7A—C42A—C43A | 120.2 (4) | Cl1—C1X—Cl2 | 111.0 (2) |
F7A—C42A—C41A | 120.5 (4) | Cl1—C1X—H1X1 | 109.4 |
C43A—C42A—C41A | 119.3 (4) | Cl2—C1X—H1X1 | 109.4 |
F8A—C43A—C44A | 119.6 (4) | Cl1—C1X—H1X2 | 109.4 |
F8A—C43A—C42A | 120.2 (4) | Cl2—C1X—H1X2 | 109.4 |
C44A—C43A—C42A | 120.1 (4) | H1X1—C1X—H1X2 | 108.0 |
F9A—C44A—C43A | 120.5 (4) | Cl3—C2X—Cl4 | 109.9 (2) |
F9A—C44A—C45A | 120.3 (4) | Cl3—C2X—H2X1 | 109.7 |
C43A—C44A—C45A | 119.2 (4) | Cl4—C2X—H2X1 | 109.7 |
F10A—C45A—C40A | 121.0 (4) | Cl3—C2X—H2X2 | 109.7 |
F10A—C45A—C44A | 117.2 (4) | Cl4—C2X—H2X2 | 109.7 |
C40A—C45A—C44A | 121.9 (4) | H2X1—C2X—H2X2 | 108.2 |
O3B—Ru1B—O1B | 78.16 (10) | Cl5—C3X—Cl6 | 110.2 (3) |
O3B—Ru1B—C1B | 78.35 (11) | Cl5—C3X—H3X1 | 109.6 |
O1B—Ru1B—C1B | 87.44 (11) | Cl6—C3X—H3X1 | 109.6 |
O3B—Ru1B—C5B | 161.39 (12) | Cl5—C3X—H3X2 | 109.6 |
O1B—Ru1B—C5B | 119.95 (13) | Cl6—C3X—H3X2 | 109.6 |
C1B—Ru1B—C5B | 97.15 (13) | H3X1—C3X—H3X2 | 108.1 |
O3B—Ru1B—C7B | 120.91 (11) | Cl8—C4X—Cl7 | 110.4 (2) |
O1B—Ru1B—C7B | 89.09 (11) | Cl8—C4X—H4X1 | 109.6 |
C1B—Ru1B—C7B | 159.19 (13) | Cl7—C4X—H4X1 | 109.6 |
C5B—Ru1B—C7B | 67.09 (13) | Cl8—C4X—H4X2 | 109.6 |
O3B—Ru1B—C8B | 98.07 (11) | Cl7—C4X—H4X2 | 109.6 |
O1B—Ru1B—C8B | 113.48 (11) | H4X1—C4X—H4X2 | 108.1 |
O3A—Ru1A—O1A—C32A | 111.5 (3) | O3B—Ru1B—O1B—C32B | −63.1 (3) |
C1A—Ru1A—O1A—C32A | −157.8 (3) | C1B—Ru1B—O1B—C32B | −141.7 (3) |
C7A—Ru1A—O1A—C32A | −70.6 (3) | C5B—Ru1B—O1B—C32B | 121.5 (3) |
C8A—Ru1A—O1A—C32A | −81.0 (6) | C7B—Ru1B—O1B—C32B | 58.8 (3) |
C6A—Ru1A—O1A—C32A | −42.3 (3) | C8B—Ru1B—O1B—C32B | 30.7 (3) |
C4A—Ru1A—O1A—C32A | 27.1 (3) | C4B—Ru1B—O1B—C32B | 115.3 (3) |
C9A—Ru1A—O1A—C32A | 49.6 (4) | C6B—Ru1B—O1B—C32B | 96.3 (3) |
C5A—Ru1A—O1A—C32A | −4.5 (3) | C9B—Ru1B—O1B—C32B | 25.0 (4) |
O1A—Ru1A—O3A—C39A | −64.8 (3) | O1B—Ru1B—O3B—C39B | 108.7 (3) |
C1A—Ru1A—O3A—C39A | −143.2 (3) | C1B—Ru1B—O3B—C39B | −161.5 (3) |
C7A—Ru1A—O3A—C39A | 118.6 (3) | C5B—Ru1B—O3B—C39B | −83.9 (4) |
C8A—Ru1A—O3A—C39A | 118.3 (3) | C7B—Ru1B—O3B—C39B | 27.0 (3) |
C6A—Ru1A—O3A—C39A | 27.7 (5) | C8B—Ru1B—O3B—C39B | −3.7 (3) |
C4A—Ru1A—O3A—C39A | 53.6 (3) | C4B—Ru1B—O3B—C39B | −70.5 (3) |
C9A—Ru1A—O3A—C39A | 91.4 (3) | C6B—Ru1B—O3B—C39B | 45.1 (5) |
C5A—Ru1A—O3A—C39A | 27.8 (3) | C9B—Ru1B—O3B—C39B | −41.5 (3) |
C3A—N2A—C1A—N1A | 0.5 (4) | C2B—N1B—C1B—N2B | 1.2 (4) |
C23A—N2A—C1A—N1A | −167.9 (3) | C14B—N1B—C1B—N2B | −167.4 (3) |
C3A—N2A—C1A—Ru1A | −167.7 (2) | C2B—N1B—C1B—Ru1B | −167.7 (2) |
C23A—N2A—C1A—Ru1A | 23.9 (5) | C14B—N1B—C1B—Ru1B | 23.8 (5) |
C2A—N1A—C1A—N2A | −0.5 (4) | C3B—N2B—C1B—N1B | −0.8 (4) |
C14A—N1A—C1A—N2A | 170.3 (3) | C23B—N2B—C1B—N1B | 169.8 (3) |
C2A—N1A—C1A—Ru1A | 167.3 (3) | C3B—N2B—C1B—Ru1B | 167.7 (2) |
C14A—N1A—C1A—Ru1A | −22.0 (5) | C23B—N2B—C1B—Ru1B | −21.7 (5) |
O1A—Ru1A—C1A—N2A | 80.1 (3) | O3B—Ru1B—C1B—N1B | 83.4 (3) |
O3A—Ru1A—C1A—N2A | 158.8 (3) | O1B—Ru1B—C1B—N1B | 161.8 (3) |
C7A—Ru1A—C1A—N2A | −49.6 (3) | C5B—Ru1B—C1B—N1B | −78.3 (3) |
C8A—Ru1A—C1A—N2A | −87.2 (3) | C7B—Ru1B—C1B—N1B | −117.6 (4) |
C6A—Ru1A—C1A—N2A | −16.7 (3) | C8B—Ru1B—C1B—N1B | 0.6 (5) |
C4A—Ru1A—C1A—N2A | −115.0 (5) | C4B—Ru1B—C1B—N1B | −40.5 (3) |
C9A—Ru1A—C1A—N2A | −114.9 (3) | C6B—Ru1B—C1B—N1B | −108.7 (3) |
C5A—Ru1A—C1A—N2A | −3.0 (5) | C9B—Ru1B—C1B—N1B | −10.6 (3) |
O1A—Ru1A—C1A—N1A | −85.0 (3) | O3B—Ru1B—C1B—N2B | −82.6 (3) |
O3A—Ru1A—C1A—N1A | −6.2 (3) | O1B—Ru1B—C1B—N2B | −4.1 (3) |
C7A—Ru1A—C1A—N1A | 145.3 (3) | C5B—Ru1B—C1B—N2B | 115.7 (3) |
C8A—Ru1A—C1A—N1A | 107.8 (3) | C7B—Ru1B—C1B—N2B | 76.5 (5) |
C6A—Ru1A—C1A—N1A | 178.2 (3) | C8B—Ru1B—C1B—N2B | −165.3 (3) |
C4A—Ru1A—C1A—N1A | 79.9 (6) | C4B—Ru1B—C1B—N2B | 153.6 (3) |
C9A—Ru1A—C1A—N1A | 80.1 (3) | C6B—Ru1B—C1B—N2B | 85.4 (3) |
C5A—Ru1A—C1A—N1A | −168.0 (3) | C9B—Ru1B—C1B—N2B | −176.6 (3) |
C1A—N1A—C2A—C3A | 0.4 (4) | C1B—N1B—C2B—C3B | −1.2 (4) |
C14A—N1A—C2A—C3A | −171.8 (3) | C14B—N1B—C2B—C3B | 168.6 (3) |
N1A—C2A—C3A—N2A | −0.1 (4) | N1B—C2B—C3B—N2B | 0.6 (4) |
C1A—N2A—C3A—C2A | −0.3 (4) | C1B—N2B—C3B—C2B | 0.1 (4) |
C23A—N2A—C3A—C2A | 169.8 (3) | C23B—N2B—C3B—C2B | −171.7 (3) |
O1A—Ru1A—C4A—C5A | −61.6 (2) | O3B—Ru1B—C4B—C9B | 53.4 (2) |
O3A—Ru1A—C4A—C5A | −139.0 (2) | O1B—Ru1B—C4B—C9B | −124.6 (3) |
C1A—Ru1A—C4A—C5A | 135.2 (5) | C1B—Ru1B—C4B—C9B | 134.3 (2) |
C7A—Ru1A—C4A—C5A | 67.4 (2) | C5B—Ru1B—C4B—C9B | −133.5 (3) |
C8A—Ru1A—C4A—C5A | 105.0 (3) | C7B—Ru1B—C4B—C9B | −66.4 (2) |
C6A—Ru1A—C4A—C5A | 29.1 (2) | C8B—Ru1B—C4B—C9B | −30.0 (2) |
C9A—Ru1A—C4A—C5A | 135.0 (3) | C6B—Ru1B—C4B—C9B | −104.0 (2) |
O1A—Ru1A—C4A—C9A | 163.4 (2) | O3B—Ru1B—C4B—C5B | −173.06 (18) |
O3A—Ru1A—C4A—C9A | 86.1 (2) | O1B—Ru1B—C4B—C5B | 8.9 (4) |
C1A—Ru1A—C4A—C9A | 0.2 (6) | C1B—Ru1B—C4B—C5B | −92.2 (2) |
C7A—Ru1A—C4A—C9A | −67.6 (3) | C7B—Ru1B—C4B—C5B | 67.2 (2) |
C8A—Ru1A—C4A—C9A | −30.0 (3) | C8B—Ru1B—C4B—C5B | 103.6 (2) |
C6A—Ru1A—C4A—C9A | −105.9 (3) | C6B—Ru1B—C4B—C5B | 29.5 (2) |
C5A—Ru1A—C4A—C9A | −135.0 (3) | C9B—Ru1B—C4B—C5B | 133.5 (3) |
C9A—C4A—C5A—C6A | −1.0 (5) | C9B—C4B—C5B—C6B | −2.8 (5) |
Ru1A—C4A—C5A—C6A | −53.5 (3) | Ru1B—C4B—C5B—C6B | −56.7 (3) |
C9A—C4A—C5A—Ru1A | 52.5 (3) | C9B—C4B—C5B—Ru1B | 53.9 (3) |
O1A—Ru1A—C5A—C4A | 128.3 (2) | O3B—Ru1B—C5B—C4B | 18.2 (5) |
O3A—Ru1A—C5A—C4A | 47.4 (2) | O1B—Ru1B—C5B—C4B | −176.03 (18) |
C1A—Ru1A—C5A—C4A | −153.1 (3) | C1B—Ru1B—C5B—C4B | 92.8 (2) |
C7A—Ru1A—C5A—C4A | −101.3 (3) | C7B—Ru1B—C5B—C4B | −101.3 (2) |
C8A—Ru1A—C5A—C4A | −64.5 (2) | C8B—Ru1B—C5B—C4B | −65.0 (2) |
C6A—Ru1A—C5A—C4A | −132.7 (3) | C6B—Ru1B—C5B—C4B | −131.7 (3) |
C9A—Ru1A—C5A—C4A | −28.0 (2) | C9B—Ru1B—C5B—C4B | −27.91 (19) |
O1A—Ru1A—C5A—C6A | −98.9 (2) | O3B—Ru1B—C5B—C6B | 149.9 (3) |
O3A—Ru1A—C5A—C6A | −179.9 (2) | O1B—Ru1B—C5B—C6B | −44.3 (2) |
C1A—Ru1A—C5A—C6A | −20.4 (4) | C1B—Ru1B—C5B—C6B | −135.5 (2) |
C7A—Ru1A—C5A—C6A | 31.4 (3) | C7B—Ru1B—C5B—C6B | 30.4 (2) |
C8A—Ru1A—C5A—C6A | 68.3 (3) | C8B—Ru1B—C5B—C6B | 66.7 (2) |
C4A—Ru1A—C5A—C6A | 132.7 (3) | C4B—Ru1B—C5B—C6B | 131.7 (3) |
C9A—Ru1A—C5A—C6A | 104.7 (3) | C9B—Ru1B—C5B—C6B | 103.8 (2) |
C4A—C5A—C6A—C7A | −0.9 (5) | C4B—C5B—C6B—C7B | 2.4 (5) |
Ru1A—C5A—C6A—C7A | −54.8 (3) | Ru1B—C5B—C6B—C7B | −54.3 (3) |
C4A—C5A—C6A—C10A | −177.4 (3) | C4B—C5B—C6B—C11B | −175.5 (3) |
Ru1A—C5A—C6A—C10A | 128.7 (4) | Ru1B—C5B—C6B—C11B | 127.8 (3) |
C4A—C5A—C6A—Ru1A | 53.8 (3) | C4B—C5B—C6B—Ru1B | 56.7 (3) |
O1A—Ru1A—C6A—C5A | 87.4 (2) | O3B—Ru1B—C6B—C5B | −156.0 (3) |
O3A—Ru1A—C6A—C5A | 0.2 (5) | O1B—Ru1B—C6B—C5B | 142.8 (2) |
C1A—Ru1A—C6A—C5A | 169.9 (2) | C1B—Ru1B—C6B—C5B | 55.2 (3) |
C7A—Ru1A—C6A—C5A | −128.8 (4) | C7B—Ru1B—C6B—C5B | −130.0 (3) |
C8A—Ru1A—C6A—C5A | −101.3 (3) | C8B—Ru1B—C6B—C5B | −102.1 (2) |
C4A—Ru1A—C6A—C5A | −28.2 (2) | C4B—Ru1B—C6B—C5B | −29.5 (2) |
C9A—Ru1A—C6A—C5A | −65.0 (2) | C9B—Ru1B—C6B—C5B | −65.4 (2) |
O1A—Ru1A—C6A—C7A | −143.8 (2) | O3B—Ru1B—C6B—C7B | −26.0 (4) |
O3A—Ru1A—C6A—C7A | 129.0 (3) | O1B—Ru1B—C6B—C7B | −87.2 (2) |
C1A—Ru1A—C6A—C7A | −61.3 (3) | C1B—Ru1B—C6B—C7B | −174.8 (2) |
C8A—Ru1A—C6A—C7A | 27.6 (2) | C5B—Ru1B—C6B—C7B | 130.0 (3) |
C4A—Ru1A—C6A—C7A | 100.6 (3) | C8B—Ru1B—C6B—C7B | 27.9 (2) |
C9A—Ru1A—C6A—C7A | 63.9 (2) | C4B—Ru1B—C6B—C7B | 100.6 (2) |
C5A—Ru1A—C6A—C7A | 128.8 (4) | C9B—Ru1B—C6B—C7B | 64.7 (2) |
O1A—Ru1A—C6A—C10A | −26.8 (4) | O3B—Ru1B—C6B—C11B | 90.4 (4) |
O3A—Ru1A—C6A—C10A | −114.0 (4) | O1B—Ru1B—C6B—C11B | 29.2 (3) |
C1A—Ru1A—C6A—C10A | 55.7 (4) | C1B—Ru1B—C6B—C11B | −58.4 (4) |
C7A—Ru1A—C6A—C10A | 117.0 (5) | C5B—Ru1B—C6B—C11B | −113.6 (4) |
C8A—Ru1A—C6A—C10A | 144.5 (4) | C7B—Ru1B—C6B—C11B | 116.4 (4) |
C4A—Ru1A—C6A—C10A | −142.4 (4) | C8B—Ru1B—C6B—C11B | 144.3 (4) |
C9A—Ru1A—C6A—C10A | −179.2 (4) | C4B—Ru1B—C6B—C11B | −143.0 (4) |
C5A—Ru1A—C6A—C10A | −114.2 (5) | C9B—Ru1B—C6B—C11B | −178.9 (4) |
C5A—C6A—C7A—C8A | 2.3 (5) | C5B—C6B—C7B—C8B | −0.1 (5) |
C10A—C6A—C7A—C8A | 178.7 (4) | C11B—C6B—C7B—C8B | 177.8 (3) |
Ru1A—C6A—C7A—C8A | −53.5 (3) | Ru1B—C6B—C7B—C8B | −53.7 (3) |
C5A—C6A—C7A—Ru1A | 55.8 (3) | C5B—C6B—C7B—Ru1B | 53.6 (3) |
C10A—C6A—C7A—Ru1A | −127.8 (4) | C11B—C6B—C7B—Ru1B | −128.5 (3) |
O1A—Ru1A—C7A—C8A | −176.19 (19) | O3B—Ru1B—C7B—C8B | −57.9 (2) |
O3A—Ru1A—C7A—C8A | −0.5 (4) | O1B—Ru1B—C7B—C8B | −133.5 (2) |
C1A—Ru1A—C7A—C8A | −97.0 (2) | C1B—Ru1B—C7B—C8B | 146.1 (3) |
C6A—Ru1A—C7A—C8A | 134.7 (3) | C5B—Ru1B—C7B—C8B | 103.2 (2) |
C4A—Ru1A—C7A—C8A | 67.5 (2) | C4B—Ru1B—C7B—C8B | 65.6 (2) |
C9A—Ru1A—C7A—C8A | 29.3 (2) | C6B—Ru1B—C7B—C8B | 133.7 (3) |
C5A—Ru1A—C7A—C8A | 103.8 (2) | C9B—Ru1B—C7B—C8B | 29.2 (2) |
O1A—Ru1A—C7A—C6A | 49.1 (3) | O3B—Ru1B—C7B—C6B | 168.38 (19) |
O3A—Ru1A—C7A—C6A | −135.2 (3) | O1B—Ru1B—C7B—C6B | 92.8 (2) |
C1A—Ru1A—C7A—C6A | 128.3 (2) | C1B—Ru1B—C7B—C6B | 12.4 (5) |
C8A—Ru1A—C7A—C6A | −134.7 (3) | C5B—Ru1B—C7B—C6B | −30.5 (2) |
C4A—Ru1A—C7A—C6A | −67.3 (2) | C8B—Ru1B—C7B—C6B | −133.7 (3) |
C9A—Ru1A—C7A—C6A | −105.4 (2) | C4B—Ru1B—C7B—C6B | −68.1 (2) |
C5A—Ru1A—C7A—C6A | −31.0 (2) | C9B—Ru1B—C7B—C6B | −104.5 (2) |
C6A—C7A—C8A—C9A | −1.8 (6) | C6B—C7B—C8B—C9B | −1.9 (5) |
Ru1A—C7A—C8A—C9A | −55.5 (3) | Ru1B—C7B—C8B—C9B | −55.6 (3) |
C6A—C7A—C8A—Ru1A | 53.7 (3) | C6B—C7B—C8B—Ru1B | 53.7 (3) |
O1A—Ru1A—C8A—C9A | 144.6 (5) | O3B—Ru1B—C8B—C7B | 132.7 (2) |
O3A—Ru1A—C8A—C9A | −48.8 (3) | O1B—Ru1B—C8B—C7B | 52.2 (2) |
C1A—Ru1A—C8A—C9A | −140.8 (3) | C1B—Ru1B—C8B—C7B | −148.4 (3) |
C7A—Ru1A—C8A—C9A | 131.5 (3) | C5B—Ru1B—C8B—C7B | −65.9 (2) |
C6A—Ru1A—C8A—C9A | 103.5 (3) | C4B—Ru1B—C8B—C7B | −103.0 (2) |
C4A—Ru1A—C8A—C9A | 30.7 (2) | C6B—Ru1B—C8B—C7B | −28.5 (2) |
C5A—Ru1A—C8A—C9A | 66.2 (3) | C9B—Ru1B—C8B—C7B | −132.4 (3) |
O1A—Ru1A—C8A—C7A | 13.1 (6) | O3B—Ru1B—C8B—C9B | −94.9 (2) |
O3A—Ru1A—C8A—C7A | 179.76 (19) | O1B—Ru1B—C8B—C9B | −175.43 (19) |
C1A—Ru1A—C8A—C7A | 87.7 (2) | C1B—Ru1B—C8B—C9B | −16.0 (4) |
C6A—Ru1A—C8A—C7A | −28.0 (2) | C5B—Ru1B—C8B—C9B | 66.4 (2) |
C4A—Ru1A—C8A—C7A | −100.7 (2) | C7B—Ru1B—C8B—C9B | 132.4 (3) |
C9A—Ru1A—C8A—C7A | −131.5 (3) | C4B—Ru1B—C8B—C9B | 29.4 (2) |
C5A—Ru1A—C8A—C7A | −65.3 (2) | C6B—Ru1B—C8B—C9B | 103.9 (2) |
C7A—C8A—C9A—C4A | −0.2 (5) | C5B—C4B—C9B—C8B | 0.7 (5) |
Ru1A—C8A—C9A—C4A | −54.8 (3) | Ru1B—C4B—C9B—C8B | 53.1 (3) |
C7A—C8A—C9A—C11A | −177.8 (4) | C5B—C4B—C9B—C10B | 177.5 (3) |
Ru1A—C8A—C9A—C11A | 127.6 (4) | Ru1B—C4B—C9B—C10B | −130.1 (3) |
C7A—C8A—C9A—Ru1A | 54.6 (3) | C5B—C4B—C9B—Ru1B | −52.4 (3) |
C5A—C4A—C9A—C8A | 1.6 (5) | C7B—C8B—C9B—C4B | 1.6 (5) |
Ru1A—C4A—C9A—C8A | 54.6 (3) | Ru1B—C8B—C9B—C4B | −53.4 (3) |
C5A—C4A—C9A—C11A | 179.3 (3) | C7B—C8B—C9B—C10B | −175.2 (3) |
Ru1A—C4A—C9A—C11A | −127.7 (3) | Ru1B—C8B—C9B—C10B | 129.7 (3) |
C5A—C4A—C9A—Ru1A | −53.0 (3) | C7B—C8B—C9B—Ru1B | 55.1 (3) |
O1A—Ru1A—C9A—C8A | −163.5 (3) | O3B—Ru1B—C9B—C4B | −137.9 (2) |
O3A—Ru1A—C9A—C8A | 136.6 (3) | O1B—Ru1B—C9B—C4B | 139.6 (2) |
C1A—Ru1A—C9A—C8A | 50.0 (3) | C1B—Ru1B—C9B—C4B | −55.9 (2) |
C7A—Ru1A—C9A—C8A | −29.7 (3) | C5B—Ru1B—C9B—C4B | 28.6 (2) |
C6A—Ru1A—C9A—C8A | −66.7 (3) | C7B—Ru1B—C9B—C4B | 102.4 (2) |
C4A—Ru1A—C9A—C8A | −130.1 (4) | C8B—Ru1B—C9B—C4B | 131.0 (3) |
C5A—Ru1A—C9A—C8A | −103.2 (3) | C6B—Ru1B—C9B—C4B | 65.6 (2) |
O1A—Ru1A—C9A—C4A | −33.4 (4) | O3B—Ru1B—C9B—C8B | 91.1 (2) |
O3A—Ru1A—C9A—C4A | −93.3 (2) | O1B—Ru1B—C9B—C8B | 8.6 (4) |
C1A—Ru1A—C9A—C4A | −179.9 (2) | C1B—Ru1B—C9B—C8B | 173.03 (19) |
C7A—Ru1A—C9A—C4A | 100.4 (3) | C5B—Ru1B—C9B—C8B | −102.4 (2) |
C8A—Ru1A—C9A—C4A | 130.1 (4) | C7B—Ru1B—C9B—C8B | −28.7 (2) |
C6A—Ru1A—C9A—C4A | 63.4 (2) | C4B—Ru1B—C9B—C8B | −131.0 (3) |
C5A—Ru1A—C9A—C4A | 26.9 (2) | C6B—Ru1B—C9B—C8B | −65.4 (2) |
O1A—Ru1A—C9A—C11A | 76.8 (5) | O3B—Ru1B—C9B—C10B | −22.7 (4) |
O3A—Ru1A—C9A—C11A | 16.9 (4) | O1B—Ru1B—C9B—C10B | −105.2 (4) |
C1A—Ru1A—C9A—C11A | −69.7 (4) | C1B—Ru1B—C9B—C10B | 59.3 (4) |
C7A—Ru1A—C9A—C11A | −149.3 (4) | C5B—Ru1B—C9B—C10B | 143.8 (4) |
C8A—Ru1A—C9A—C11A | −119.7 (5) | C7B—Ru1B—C9B—C10B | −142.4 (4) |
C6A—Ru1A—C9A—C11A | 173.7 (4) | C8B—Ru1B—C9B—C10B | −113.8 (4) |
C4A—Ru1A—C9A—C11A | 110.3 (5) | C4B—Ru1B—C9B—C10B | 115.2 (4) |
C5A—Ru1A—C9A—C11A | 137.1 (4) | C6B—Ru1B—C9B—C10B | −179.2 (4) |
C8A—C9A—C11A—C13A | −27.9 (6) | C5B—C6B—C11B—C12B | 174.2 (4) |
C4A—C9A—C11A—C13A | 154.5 (4) | C7B—C6B—C11B—C12B | −3.6 (5) |
Ru1A—C9A—C11A—C13A | 66.2 (5) | Ru1B—C6B—C11B—C12B | −96.2 (4) |
C8A—C9A—C11A—C12A | 97.4 (5) | C5B—C6B—C11B—C13B | 54.3 (5) |
C4A—C9A—C11A—C12A | −80.2 (5) | C7B—C6B—C11B—C13B | −123.6 (4) |
Ru1A—C9A—C11A—C12A | −168.5 (3) | Ru1B—C6B—C11B—C13B | 143.8 (4) |
C1A—N1A—C14A—C15A | −81.6 (5) | C1B—N1B—C14B—C19B | −99.3 (4) |
C2A—N1A—C14A—C15A | 88.8 (4) | C2B—N1B—C14B—C19B | 92.9 (4) |
C1A—N1A—C14A—C19A | 109.5 (4) | C1B—N1B—C14B—C15B | 87.6 (4) |
C2A—N1A—C14A—C19A | −80.1 (4) | C2B—N1B—C14B—C15B | −80.3 (4) |
C19A—C14A—C15A—C16A | −4.0 (6) | C19B—C14B—C15B—C16B | 3.6 (5) |
N1A—C14A—C15A—C16A | −172.5 (4) | N1B—C14B—C15B—C16B | 176.6 (3) |
C19A—C14A—C15A—C20A | 173.2 (4) | C19B—C14B—C15B—C20B | −178.0 (3) |
N1A—C14A—C15A—C20A | 4.7 (6) | N1B—C14B—C15B—C20B | −4.9 (5) |
C14A—C15A—C16A—C17A | 1.0 (7) | C14B—C15B—C16B—C17B | −0.7 (5) |
C20A—C15A—C16A—C17A | −176.2 (5) | C20B—C15B—C16B—C17B | −179.2 (3) |
C15A—C16A—C17A—C18A | 0.9 (7) | C15B—C16B—C17B—C18B | −2.2 (5) |
C15A—C16A—C17A—C21A | −179.9 (5) | C15B—C16B—C17B—C21B | 179.0 (3) |
C16A—C17A—C18A—C19A | 0.1 (6) | C16B—C17B—C18B—C19B | 2.4 (6) |
C21A—C17A—C18A—C19A | −179.1 (4) | C21B—C17B—C18B—C19B | −178.8 (4) |
C17A—C18A—C19A—C14A | −2.9 (5) | C17B—C18B—C19B—C14B | 0.3 (5) |
C17A—C18A—C19A—C22A | 176.9 (4) | C17B—C18B—C19B—C22B | −179.4 (3) |
C15A—C14A—C19A—C18A | 4.9 (5) | C15B—C14B—C19B—C18B | −3.4 (5) |
N1A—C14A—C19A—C18A | 173.4 (3) | N1B—C14B—C19B—C18B | −176.3 (3) |
C15A—C14A—C19A—C22A | −174.9 (4) | C15B—C14B—C19B—C22B | 176.3 (3) |
N1A—C14A—C19A—C22A | −6.4 (5) | N1B—C14B—C19B—C22B | 3.4 (5) |
C1A—N2A—C23A—C24A | −104.4 (4) | C1B—N2B—C23B—C24B | −71.3 (4) |
C3A—N2A—C23A—C24A | 87.7 (4) | C3B—N2B—C23B—C24B | 98.7 (4) |
C1A—N2A—C23A—C28A | 85.5 (4) | C1B—N2B—C23B—C28B | 114.9 (4) |
C3A—N2A—C23A—C28A | −82.4 (4) | C3B—N2B—C23B—C28B | −75.0 (4) |
C28A—C23A—C24A—C25A | −2.8 (5) | C28B—C23B—C24B—C25B | −2.1 (5) |
N2A—C23A—C24A—C25A | −172.5 (3) | N2B—C23B—C24B—C25B | −175.6 (3) |
C28A—C23A—C24A—C31A | 175.5 (3) | C28B—C23B—C24B—C29B | 175.9 (3) |
N2A—C23A—C24A—C31A | 5.8 (5) | N2B—C23B—C24B—C29B | 2.4 (5) |
C23A—C24A—C25A—C26A | 0.4 (5) | C23B—C24B—C25B—C26B | 1.8 (5) |
C31A—C24A—C25A—C26A | −178.0 (3) | C29B—C24B—C25B—C26B | −176.2 (4) |
C24A—C25A—C26A—C27A | 1.3 (5) | C24B—C25B—C26B—C27B | 0.3 (5) |
C24A—C25A—C26A—C30A | −179.3 (3) | C24B—C25B—C26B—C30B | 178.5 (4) |
C25A—C26A—C27A—C28A | −0.7 (5) | C25B—C26B—C27B—C28B | −2.2 (5) |
C30A—C26A—C27A—C28A | 179.9 (3) | C30B—C26B—C27B—C28B | 179.6 (3) |
C26A—C27A—C28A—C23A | −1.6 (5) | C26B—C27B—C28B—C23B | 1.9 (5) |
C26A—C27A—C28A—C29A | 178.8 (3) | C26B—C27B—C28B—C31B | −176.5 (3) |
C24A—C23A—C28A—C27A | 3.4 (5) | C24B—C23B—C28B—C27B | 0.3 (5) |
N2A—C23A—C28A—C27A | 173.3 (3) | N2B—C23B—C28B—C27B | 173.8 (3) |
C24A—C23A—C28A—C29A | −176.9 (3) | C24B—C23B—C28B—C31B | 178.7 (3) |
N2A—C23A—C28A—C29A | −7.1 (5) | N2B—C23B—C28B—C31B | −7.8 (5) |
Ru1A—O1A—C32A—O2A | 16.4 (5) | Ru1B—O1B—C32B—O2B | −6.0 (5) |
Ru1A—O1A—C32A—C33A | −164.0 (2) | Ru1B—O1B—C32B—C33B | 174.4 (2) |
O2A—C32A—C33A—C38A | −27.3 (5) | O2B—C32B—C33B—C34B | 63.6 (5) |
O1A—C32A—C33A—C38A | 153.1 (3) | O1B—C32B—C33B—C34B | −116.8 (4) |
O2A—C32A—C33A—C34A | 153.7 (3) | O2B—C32B—C33B—C38B | −112.8 (4) |
O1A—C32A—C33A—C34A | −25.9 (5) | O1B—C32B—C33B—C38B | 66.9 (4) |
C38A—C33A—C34A—F1A | 175.1 (3) | C38B—C33B—C34B—F1B | 179.0 (3) |
C32A—C33A—C34A—F1A | −5.8 (5) | C32B—C33B—C34B—F1B | 2.5 (5) |
C38A—C33A—C34A—C35A | −2.6 (5) | C38B—C33B—C34B—C35B | −0.7 (5) |
C32A—C33A—C34A—C35A | 176.5 (3) | C32B—C33B—C34B—C35B | −177.2 (3) |
F1A—C34A—C35A—F2A | 2.9 (5) | F1B—C34B—C35B—F2B | 0.8 (5) |
C33A—C34A—C35A—F2A | −179.3 (3) | C33B—C34B—C35B—F2B | −179.5 (3) |
F1A—C34A—C35A—C36A | −175.5 (3) | F1B—C34B—C35B—C36B | −178.9 (3) |
C33A—C34A—C35A—C36A | 2.4 (6) | C33B—C34B—C35B—C36B | 0.8 (5) |
F2A—C35A—C36A—F3A | 0.3 (5) | F2B—C35B—C36B—F3B | 0.6 (5) |
C34A—C35A—C36A—F3A | 178.7 (3) | C34B—C35B—C36B—F3B | −179.7 (3) |
F2A—C35A—C36A—C37A | −179.3 (3) | F2B—C35B—C36B—C37B | −179.0 (4) |
C34A—C35A—C36A—C37A | −0.9 (5) | C34B—C35B—C36B—C37B | 0.7 (6) |
F3A—C36A—C37A—F4A | −0.6 (5) | F3B—C36B—C37B—F4B | −1.9 (6) |
C35A—C36A—C37A—F4A | 179.0 (3) | C35B—C36B—C37B—F4B | 177.8 (4) |
F3A—C36A—C37A—C38A | −179.7 (3) | F3B—C36B—C37B—C38B | 178.2 (3) |
C35A—C36A—C37A—C38A | −0.1 (5) | C35B—C36B—C37B—C38B | −2.2 (6) |
F4A—C37A—C38A—F5A | 0.9 (5) | F4B—C37B—C38B—F5B | 1.3 (6) |
C36A—C37A—C38A—F5A | −180.0 (3) | C36B—C37B—C38B—F5B | −178.7 (3) |
F4A—C37A—C38A—C33A | −179.3 (3) | F4B—C37B—C38B—C33B | −177.7 (3) |
C36A—C37A—C38A—C33A | −0.2 (6) | C36B—C37B—C38B—C33B | 2.3 (6) |
C34A—C33A—C38A—F5A | −178.7 (3) | C34B—C33B—C38B—F5B | −179.8 (3) |
C32A—C33A—C38A—F5A | 2.2 (5) | C32B—C33B—C38B—F5B | −3.3 (5) |
C34A—C33A—C38A—C37A | 1.5 (5) | C34B—C33B—C38B—C37B | −0.8 (5) |
C32A—C33A—C38A—C37A | −177.6 (3) | C32B—C33B—C38B—C37B | 175.7 (3) |
Ru1A—O3A—C39A—O4A | −2.9 (6) | Ru1B—O3B—C39B—O4B | 17.8 (5) |
Ru1A—O3A—C39A—C40A | 177.9 (2) | Ru1B—O3B—C39B—C40B | −163.2 (2) |
O4A—C39A—C40A—C41A | 63.5 (5) | O4B—C39B—C40B—C45B | −32.1 (5) |
O3A—C39A—C40A—C41A | −117.3 (4) | O3B—C39B—C40B—C45B | 148.8 (3) |
O4A—C39A—C40A—C45A | −114.5 (4) | O4B—C39B—C40B—C41B | 146.9 (3) |
O3A—C39A—C40A—C45A | 64.8 (5) | O3B—C39B—C40B—C41B | −32.2 (5) |
C45A—C40A—C41A—F6A | 179.5 (3) | C45B—C40B—C41B—F6B | 178.0 (3) |
C39A—C40A—C41A—F6A | 1.4 (5) | C39B—C40B—C41B—F6B | −1.1 (5) |
C45A—C40A—C41A—C42A | −1.1 (6) | C45B—C40B—C41B—C42B | −1.0 (5) |
C39A—C40A—C41A—C42A | −179.2 (3) | C39B—C40B—C41B—C42B | 180.0 (3) |
F6A—C41A—C42A—F7A | 0.5 (5) | F6B—C41B—C42B—F7B | 1.6 (5) |
C40A—C41A—C42A—F7A | −178.9 (3) | C40B—C41B—C42B—F7B | −179.4 (3) |
F6A—C41A—C42A—C43A | −179.2 (3) | F6B—C41B—C42B—C43B | −177.3 (3) |
C40A—C41A—C42A—C43A | 1.4 (6) | C40B—C41B—C42B—C43B | 1.7 (5) |
F7A—C42A—C43A—F8A | 0.2 (6) | F7B—C42B—C43B—F8B | 0.1 (5) |
C41A—C42A—C43A—F8A | 180.0 (3) | C41B—C42B—C43B—F8B | 179.0 (3) |
F7A—C42A—C43A—C44A | −179.2 (4) | F7B—C42B—C43B—C44B | −179.6 (3) |
C41A—C42A—C43A—C44A | 0.6 (6) | C41B—C42B—C43B—C44B | −0.6 (5) |
F8A—C43A—C44A—F9A | −0.3 (6) | F8B—C43B—C44B—F9B | −1.0 (6) |
C42A—C43A—C44A—F9A | 179.1 (4) | C42B—C43B—C44B—F9B | 178.6 (3) |
F8A—C43A—C44A—C45A | 178.0 (4) | F8B—C43B—C44B—C45B | 179.3 (3) |
C42A—C43A—C44A—C45A | −2.6 (6) | C42B—C43B—C44B—C45B | −1.0 (6) |
C41A—C40A—C45A—F10A | −179.1 (3) | F9B—C44B—C45B—F10B | 2.0 (5) |
C39A—C40A—C45A—F10A | −1.1 (6) | C43B—C44B—C45B—F10B | −178.4 (3) |
C41A—C40A—C45A—C44A | −1.0 (6) | F9B—C44B—C45B—C40B | −177.9 (3) |
C39A—C40A—C45A—C44A | 177.0 (3) | C43B—C44B—C45B—C40B | 1.7 (6) |
F9A—C44A—C45A—F10A | −0.6 (6) | C41B—C40B—C45B—F10B | 179.4 (3) |
C43A—C44A—C45A—F10A | −178.9 (4) | C39B—C40B—C45B—F10B | −1.6 (5) |
F9A—C44A—C45A—C40A | −178.8 (4) | C41B—C40B—C45B—C44B | −0.8 (5) |
C43A—C44A—C45A—C40A | 2.9 (6) | C39B—C40B—C45B—C44B | 178.3 (3) |
Experimental details
Crystal data | |
Chemical formula | [Ru(C7F5O2)2(C10H14)(C21H24N2)]·2CH2Cl2 |
Mr | 1131.70 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 100 |
a, b, c (Å) | 18.0951 (11), 22.4608 (14), 23.4293 (14) |
β (°) | 104.782 (3) |
V (Å3) | 9207.2 (10) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 0.66 |
Crystal size (mm) | 0.63 × 0.30 × 0.16 |
Data collection | |
Diffractometer | Bruker Kappa APEXII DUO |
Absorption correction | Multi-scan (Blessing, 1995) |
Tmin, Tmax | 0.653, 0.746 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 88410, 21150, 16066 |
Rint | 0.037 |
(sin θ/λ)max (Å−1) | 0.650 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.059, 0.164, 1.09 |
No. of reflections | 21150 |
No. of parameters | 1243 |
H-atom treatment | H-atom parameters constrained |
w = 1/[σ2(Fo2) + (0.0866P)2 + 19.1814P] where P = (Fo2 + 2Fc2)/3 | |
Δρmax, Δρmin (e Å−3) | 5.08, −2.32 |
Computer programs: APEX2 (Bruker, 2008), SAINT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), XP in SHELXTL-Plus (Sheldrick, 2008), publCIF (Westrip, 2010).
Acknowledgements
Finalcial support provided by the DFG (BU 2174/8–1) is gratefully acknowledged.
References
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In the last years, the design and synthesis of latent olefin metathesis precatalysts has received considerable attention. Due to their latency, they exhibit no catalytic activity at low (usually ambient) temperature in the presence of monomer or substrate, but can be triggered quantitatively to a highly active form. This activation can be caused by a variety of different stimuli, e.g., light activation to initiate metathesis reactions. Such precatalysts are of particular interest in technical applications of ROMP, since they allow for being mixed with the monomers, its storage over a longer period of time even at elevated temperatures without concomitant polymerization (Buchmeiser et al. 2007, Monsaert et al. 2009). The title compound (Figure 1), an intermediate product for the synthesis of a photo-latent metathesis catalyst, was obtained by the reaction of RuCl2(p-cymene)(IMes) and AgOCOC6F5 in anhydrous THF (IMes = 1,3-dimesityl-2,3-dihydro-1H-imidazol-2-ylidene). It crystallizes in the space group P21/n (Z=8) with accompanying CH2Cl2 solvate molecules. Selected geometric parameters are given in table 1. The structure exhibits a typical three legged piano stool structure with RuII coordinated by one carbon atom of the N-heterocyclic carbene ligand and two oxygen atoms of the pentafluorobenzoate ligands. The coordination geometry around Ru is that of a distorted octahedron in which three sites are occupied by the η6-p-cymene ligand, two by the pentafluorobenzoate ligands and one by the N-heterocyclic carbene. The structure is closely similar to that of recently reported compound Ru(CF3COO)(p-cymene)(IMes) (Zhang et al. 2006).