Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270113023263/sk3510sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270113023263/sk3510Isup2.hkl |
There has been recent interest in the ruthenium aminophosphane complexes dichloridobis[2-(diphenylphosphanyl)ethanamine-κ2P,N]ruthenium(II), Cl2Ru(Ph2PCH2CH2PNH2-κ2P,N)2 (Morris et al., 2002), chloridobis[2-(diphenylphosphanyl)ethanamine-κ2P,N]hydroruthenium(II), HClRu(Ph2PCH2CH2PNH2-κ2P,N)2 (Guo et al., 2004), and bis[2-(diphenylphosphanyl)ethanamine-κ2P,N]dihydroruthenium(II), H2Ru(Ph2PCH2CH2CH2PNH2-κ2P,N)2 (Jia et al., 2009). In part, this has been motivated by the formal similarity of the coordination environment of the ruthenium to that in Nayori diphosphane/diamine complexes. The ruthenium aminophosphane complexes have been investigated in this context and have been shown to be excellent hydrogenation catalysts for ketones and imines. In closely related complexes containing 1-alkyl-2-alkyl-1-amino-2-(diphenylphosphanyl)ethane, Ph2PCHRCHR'NH2 (where R and R' are alkyl groups), and related chiral ligands, enantioselective hydrogenation has been observed (Guo et al., 2004; Abdur-Rashid et al., 2005; Dahlenburg & Kuehnlein, 2005, 2008). A number of these complexes have been structurally characterized and in all cases the two chlorides, or the hydride and the chloride, or the two hydrides, are trans, and the two aminophosphane ligands are bound in an equatorial fashion with cis phosphane and cis N atoms, as illustrated by (I) in Scheme 1 (Morris et al., 2002; Guo et al., 2004; Jia et al., 2009; Abdur-Rashid et al., 2005; Dahlenburg & Kuehnlein, 2005, 2008)
We have found that [RuCl(PPh3){Ph2P(CH2)2NH2}]+ possesses a different stereochemistry, in which the two Ph2P– groups in the two chelating Ph2P(CH2)2NH2 ligands are trans and the two –NH2 groups are cis (see Scheme 1).
Ignoring potential, yet reversible, chirality from conformations arising from the –CH2CH2- linkages present in both, compound (I) is achiral while the [RuCl(PPh3){Ph2P(CH2)2NH2}]+ cation is chiral, and the latter is the only bis-aminophosphane complex of Ru where the two chelating ligands are not in the same plane and the only example where the nonchelating ligands are cis.
The syntheses of [RuCl2(PPh3)3] and Ph2P(CH2)2NH2 were carried out as described in the literature (Jia et al., 2009; Hallman et al., 1970).
For the preparation of [RuCl(PPh3){Ph2P(CH2)2NH2}2]Cl, (II), the reaction was carried out under argon at room temperature. A 50 ml round-bottomed flask was charged with RuCl2(PPh3)3 (0.250 g, 0.026 mmol) dissolved in anhydrous toluene (10 ml) and a solution of Ph2P(CH2)2NH2 (0.141 g, 0.615 mmol) in toluene (~2 ml) was added to the flask. The color changed instantaneously from dark brown to transparent light brown. The solution was stirred for 20 min, during which time a precipitate formed. After filtration, crude (II) (yield 0.12 g, 0.11 mmol, 52%) was obtained. Light-orange X-ray quality crystals of (II) were obtained by slow evaporation of a saturated toluene solution over a period of 4 d.
The 31P spectrum of (II) is reported relative to an H3PO4 standard and was simulated using Spinworks 3.1.8.1 (Marat, 2011; Quirt & Martin, 1971).
Crystal data, data collection and structure refinement details are summarized in Table 1. The N-bound H atoms were located from a difference map and constrained, with Uiso(H) = 1.2Ueq(N). N—H distances were restrained to be similar within 0.02 Å. C-bound H atoms were placed in calculated positions, with Uiso(H) = 1.5Ueq(C) for methyl H atoms or 1.5Ueq(C) otherwise [These are both the same - should they be different?]. Five reflections were omitted as outliers having ΔF2/e.s.d. > 10 or Fc/Fc(max) > 0.5.
The reaction of Ph2P(CH2)2NH2 with Cl2Ru(PPh3)3 displaces two PPh3 ligands and a Cl- anion to form [RuCl(PPh3){Ph2P(CH2)2NH2}2]Cl, (II) (Scheme 2).
The asymmetric unit of (II) in the crystal structure contains two [RuCl(PPh3){Ph2P(CH2)2NH2}2]+ cations, two Cl- anions and two toluene solvent molecules. In both cations, the Ru atom is octahedrally coordinated by two chelating Ph2P(CH2)2NH2 ligands, a PPh3 ligand and a Cl- ligand (Figs. 1 and 2). The two Ph2P– groups in the Ph2P(CH2)2NH2 ligands are trans to one another, while the –NH2 groups are cis, with one being trans to Cl- and the other trans to PPh3. The two Ph2P– groups are displaced slightly away from PPh3. This probably reflects the steric bulk of PPh3 and constraints imposed by the chelate ring. The three P donor atoms coordinate in a meridional fashion.
While (II) crystallizes in the achiral space group P21/n, the [RuCl(PPh3){Ph2P(CH2)2NH2}2]+ cation is chiral and crystallizes as a racemic mixture. Within the asymmetric unit, both cations show minor differences in bond lengths and angles (Fig. 2 and Table 2). A molecular fitting (Spek, 2009) shows that both symmetry-unique cations have approximately the same conformation (Fig. 3), with differences mainly in the positions of the phenyl groups. The most prominent difference is a twist of 18.2 (2)° between the relative mean planes of the phenyl groups containing atoms C28A and C28B. While these bond lengths and angles are typical (Bruno et al., 2004), the chiral stereochemistry of the cation is unique in ruthenium–aminophosphane chemistry.
As predicted from the X-ray structure, which shows that the two Ph2P(CH2)2NH2 ligands are not equivalent, the 31P NMR spectrum contains three unique phosphorus resonances (Fig. 4). Since the spectrum is second order, chemical shifts and coupling constants cannot be extracted directly. However, it can be closely simulated as an ABX spin system using PA = 24.8 p.p.m., PB = 28.8 p.p.m. and PX = 42.7 p.p.m., and JAB = 288.4 Hz, JAX = 30.0 Hz and JBX = 26.9 Hz. Coupling constants of about 300 Hz are typical of trans-coordinated phosphorus, while 30 Hz is characteristic of cis coordination (Nelson, 2002). This allows the assignment of PX to PPh3. The assignment of PA and PB is ambiguous. Because of the non-equivalence of the two ligands and because the cation is chiral, all 12 CH2 and NH2 H atoms are non-equivalent. Reflecting this, the 1H NMR spectrum contains a number of broad, sometimes overlapping, resonances which we cannot assign unambiguously.
Data collection: APEX2 (Bruker, 2007); cell refinement: APEX2 (Bruker, 2007); data reduction: APEX2 (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2013); molecular graphics: APEX2 (Bruker, 2007) and PLATON (Spek, 2009); software used to prepare material for publication: APEX2 (Bruker, 2007).
[RuCl(C18H15P)(C14H16NP)2]Cl·C7H8 | F(000) = 4080 |
Mr = 984.87 | Dx = 1.352 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 10.559 (2) Å | Cell parameters from 1006 reflections |
b = 57.045 (9) Å | θ = 2.2–21.2° |
c = 16.071 (3) Å | µ = 0.57 mm−1 |
β = 90.521 (4)° | T = 200 K |
V = 9680 (3) Å3 | Block, yellow |
Z = 8 | 0.30 × 0.22 × 0.14 mm |
Bruker APEXII area-detector diffractometer | 18351 reflections with I > 2σ(I) |
Detector resolution: 8.33 pixels mm-1 | Rint = 0.081 |
φ and ω scans | θmax = 28.3°, θmin = 1.9° |
Absorption correction: multi-scan (APEX2; Bruker, 2007) | h = −14→14 |
Tmin = 0.848, Tmax = 0.923 | k = −76→76 |
112581 measured reflections | l = −21→21 |
24020 independent reflections |
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)] = 0.056 | Hydrogen site location: mixed |
wR(F2) = 0.129 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0464P)2 + 5.4199P] where P = (Fo2 + 2Fc2)/3 |
24020 reflections | (Δ/σ)max = 0.001 |
1125 parameters | Δρmax = 0.69 e Å−3 |
6 restraints | Δρmin = −0.47 e Å−3 |
[RuCl(C18H15P)(C14H16NP)2]Cl·C7H8 | V = 9680 (3) Å3 |
Mr = 984.87 | Z = 8 |
Monoclinic, P21/n | Mo Kα radiation |
a = 10.559 (2) Å | µ = 0.57 mm−1 |
b = 57.045 (9) Å | T = 200 K |
c = 16.071 (3) Å | 0.30 × 0.22 × 0.14 mm |
β = 90.521 (4)° |
Bruker APEXII area-detector diffractometer | 24020 independent reflections |
Absorption correction: multi-scan (APEX2; Bruker, 2007) | 18351 reflections with I > 2σ(I) |
Tmin = 0.848, Tmax = 0.923 | Rint = 0.081 |
112581 measured reflections |
R[F2 > 2σ(F2)] = 0.056 | 6 restraints |
wR(F2) = 0.129 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.09 | Δρmax = 0.69 e Å−3 |
24020 reflections | Δρmin = −0.47 e Å−3 |
1125 parameters |
Experimental. A crystal was selected, mounted using viscous oil onto plastic mesh and cooled to the data-collection temperature. Data were collected on a Bruker AXS APEXII Duo CCD diffractometer with graphite-monochromated Mo Kα radiation (λ = 0.71073 Å). Unit-cell parameters were obtained from 60 data frames, 0.3° ω, from three different sections of the Ewald sphere. The systematic absences in the diffraction data are uniquely consistent with P21/n. The data set was treated with absorption corrections based on redundant multi-scan data (Bruker, 2007). |
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. The structure was solved using direct methods and refined with full-matrix least-squares procedures on F2. Two symmetry-unique but chemically identical compound molecules were located in the asymmetric unit. All non-hydrogen atoms were refined with anisotropic displacement parameters. Structure factors are contained in the SHELXTL 6.12 program library (Sheldrick, 2008). |
x | y | z | Uiso*/Ueq | ||
Ru1A | 1.05990 (2) | 0.05632 (2) | 0.64173 (2) | 0.02244 (7) | |
Cl1A | 1.08268 (8) | 0.01578 (2) | 0.59756 (5) | 0.02925 (18) | |
Cl2A | 0.32159 (9) | 0.11649 (2) | 0.60557 (6) | 0.0397 (2) | |
N1A | 1.2397 (3) | 0.06174 (5) | 0.57663 (18) | 0.0272 (6) | |
H1AA | 1.257 (3) | 0.0757 (4) | 0.565 (2) | 0.033* | |
H1AB | 1.231 (3) | 0.0547 (6) | 0.5315 (16) | 0.033* | |
N2A | 1.0636 (3) | 0.09307 (5) | 0.67149 (19) | 0.0293 (6) | |
H2AA | 1.142 (4) | 0.0980 (6) | 0.666 (2) | 0.035* | |
H2AB | 1.047 (4) | 0.0951 (7) | 0.721 (2) | 0.035* | |
P1A | 1.20146 (8) | 0.05064 (2) | 0.75501 (5) | 0.02488 (18) | |
P2A | 0.96875 (8) | 0.07155 (2) | 0.51518 (5) | 0.02798 (19) | |
P3A | 0.87436 (8) | 0.04888 (2) | 0.71142 (5) | 0.02424 (18) | |
C1A | 1.3537 (3) | 0.05323 (6) | 0.6223 (2) | 0.0323 (8) | |
H1AC | 1.4315 | 0.0589 | 0.5948 | 0.039* | |
H1AD | 1.3553 | 0.0359 | 0.6229 | 0.039* | |
C2A | 1.3480 (3) | 0.06253 (6) | 0.7102 (2) | 0.0308 (8) | |
H2AC | 1.3460 | 0.0799 | 0.7100 | 0.037* | |
H2AD | 1.4228 | 0.0573 | 0.7428 | 0.037* | |
C3A | 1.1983 (4) | 0.09146 (7) | 0.8552 (2) | 0.0383 (9) | |
H3AA | 1.2396 | 0.0992 | 0.8106 | 0.046* | |
C4A | 1.1642 (4) | 0.10413 (8) | 0.9255 (3) | 0.0521 (11) | |
H4AA | 1.1815 | 0.1205 | 0.9283 | 0.062* | |
C5A | 1.1057 (4) | 0.09321 (8) | 0.9908 (3) | 0.0519 (11) | |
H5AA | 1.0823 | 0.1020 | 1.0385 | 0.062* | |
C6A | 1.0809 (4) | 0.06951 (8) | 0.9873 (2) | 0.0476 (10) | |
H6AA | 1.0414 | 0.0619 | 1.0327 | 0.057* | |
C7A | 1.1142 (3) | 0.05674 (7) | 0.9165 (2) | 0.0356 (8) | |
H7AA | 1.0968 | 0.0404 | 0.9141 | 0.043* | |
C8A | 1.1724 (3) | 0.06765 (6) | 0.8496 (2) | 0.0292 (7) | |
C9A | 1.3632 (4) | 0.02617 (7) | 0.8607 (2) | 0.0354 (8) | |
H9AA | 1.3853 | 0.0414 | 0.8795 | 0.042* | |
C10A | 1.4263 (4) | 0.00693 (8) | 0.8932 (2) | 0.0429 (10) | |
H10A | 1.4928 | 0.0091 | 0.9327 | 0.052* | |
C11A | 1.3929 (4) | −0.01534 (7) | 0.8684 (2) | 0.0449 (10) | |
H11A | 1.4347 | −0.0286 | 0.8917 | 0.054* | |
C12A | 1.2990 (4) | −0.01831 (7) | 0.8100 (2) | 0.0414 (9) | |
H12A | 1.2758 | −0.0337 | 0.7931 | 0.050* | |
C13A | 1.2371 (3) | 0.00090 (6) | 0.7750 (2) | 0.0320 (8) | |
H13A | 1.1737 | −0.0014 | 0.7335 | 0.038* | |
C14A | 1.2677 (3) | 0.02362 (6) | 0.8006 (2) | 0.0270 (7) | |
C15A | 0.9822 (3) | 0.10923 (6) | 0.6217 (2) | 0.0332 (8) | |
H15A | 1.0076 | 0.1257 | 0.6321 | 0.040* | |
H15B | 0.8925 | 0.1074 | 0.6378 | 0.040* | |
C16A | 0.9983 (3) | 0.10327 (6) | 0.5305 (2) | 0.0328 (8) | |
H16A | 1.0852 | 0.1072 | 0.5127 | 0.039* | |
H16B | 0.9378 | 0.1125 | 0.4963 | 0.039* | |
C17A | 0.7145 (4) | 0.08702 (7) | 0.5037 (2) | 0.0389 (9) | |
H17A | 0.7388 | 0.0987 | 0.5427 | 0.047* | |
C18A | 0.5901 (4) | 0.08612 (8) | 0.4744 (3) | 0.0511 (11) | |
H18A | 0.5299 | 0.0972 | 0.4937 | 0.061* | |
C19A | 0.5541 (4) | 0.06938 (9) | 0.4179 (3) | 0.0550 (12) | |
H19A | 0.4692 | 0.0689 | 0.3979 | 0.066* | |
C20A | 0.6410 (4) | 0.05333 (8) | 0.3901 (3) | 0.0508 (11) | |
H20A | 0.6156 | 0.0417 | 0.3511 | 0.061* | |
C21A | 0.7655 (4) | 0.05396 (7) | 0.4184 (2) | 0.0417 (9) | |
H21A | 0.8249 | 0.0428 | 0.3984 | 0.050* | |
C22A | 0.8037 (3) | 0.07086 (6) | 0.4762 (2) | 0.0322 (8) | |
C23A | 1.0737 (4) | 0.08233 (7) | 0.3588 (3) | 0.0488 (11) | |
H23A | 1.0459 | 0.0979 | 0.3686 | 0.059* | |
C24A | 1.1347 (5) | 0.07685 (8) | 0.2851 (3) | 0.0621 (13) | |
H24A | 1.1477 | 0.0887 | 0.2444 | 0.074* | |
C25A | 1.1765 (5) | 0.05426 (8) | 0.2706 (3) | 0.0574 (12) | |
H25A | 1.2196 | 0.0506 | 0.2206 | 0.069* | |
C26A | 1.1555 (4) | 0.03726 (7) | 0.3286 (2) | 0.0450 (10) | |
H26A | 1.1837 | 0.0217 | 0.3186 | 0.054* | |
C27A | 1.0933 (4) | 0.04242 (6) | 0.4023 (2) | 0.0351 (8) | |
H27A | 1.0782 | 0.0304 | 0.4418 | 0.042* | |
C28A | 1.0531 (3) | 0.06511 (6) | 0.4182 (2) | 0.0319 (8) | |
C29A | 0.9331 (4) | 0.00980 (7) | 0.8056 (2) | 0.0382 (9) | |
H29A | 0.9762 | 0.0050 | 0.7569 | 0.046* | |
C30A | 0.9256 (4) | −0.00534 (8) | 0.8735 (3) | 0.0528 (11) | |
H30A | 0.9639 | −0.0204 | 0.8710 | 0.063* | |
C31A | 0.8628 (4) | 0.00151 (9) | 0.9444 (3) | 0.0598 (13) | |
H31A | 0.8569 | −0.0089 | 0.9904 | 0.072* | |
C32A | 0.8089 (4) | 0.02331 (9) | 0.9482 (2) | 0.0522 (11) | |
H32A | 0.7664 | 0.0281 | 0.9973 | 0.063* | |
C33A | 0.8157 (4) | 0.03837 (7) | 0.8816 (2) | 0.0385 (9) | |
H33A | 0.7776 | 0.0534 | 0.8851 | 0.046* | |
C34A | 0.8779 (3) | 0.03178 (6) | 0.8090 (2) | 0.0292 (7) | |
C35A | 0.6444 (3) | 0.02394 (6) | 0.7054 (2) | 0.0302 (8) | |
H35A | 0.6299 | 0.0304 | 0.7589 | 0.036* | |
C36A | 0.5594 (3) | 0.00804 (6) | 0.6724 (2) | 0.0329 (8) | |
H36A | 0.4873 | 0.0034 | 0.7033 | 0.039* | |
C37A | 0.5798 (3) | −0.00117 (7) | 0.5939 (2) | 0.0363 (8) | |
H37A | 0.5214 | −0.0121 | 0.5711 | 0.044* | |
C38A | 0.6838 (3) | 0.00541 (6) | 0.5487 (2) | 0.0328 (8) | |
H38A | 0.6965 | −0.0008 | 0.4946 | 0.039* | |
C39A | 0.7705 (3) | 0.02120 (6) | 0.5826 (2) | 0.0279 (7) | |
H39A | 0.8432 | 0.0255 | 0.5518 | 0.034* | |
C40A | 0.7517 (3) | 0.03061 (6) | 0.6607 (2) | 0.0259 (7) | |
C41A | 0.8451 (3) | 0.08983 (6) | 0.8054 (2) | 0.0337 (8) | |
H41A | 0.9214 | 0.0851 | 0.8323 | 0.040* | |
C42A | 0.7900 (4) | 0.11085 (7) | 0.8264 (2) | 0.0414 (9) | |
H42A | 0.8277 | 0.1205 | 0.8681 | 0.050* | |
C43A | 0.6799 (4) | 0.11796 (7) | 0.7869 (3) | 0.0496 (11) | |
H43A | 0.6431 | 0.1326 | 0.8009 | 0.060* | |
C44A | 0.6231 (4) | 0.10411 (7) | 0.7277 (3) | 0.0433 (10) | |
H44A | 0.5470 | 0.1090 | 0.7010 | 0.052* | |
C45A | 0.6776 (3) | 0.08292 (6) | 0.7071 (2) | 0.0339 (8) | |
H45A | 0.6376 | 0.0733 | 0.6665 | 0.041* | |
C46A | 0.7899 (3) | 0.07528 (6) | 0.7444 (2) | 0.0277 (7) | |
C47A | 0.5695 (6) | 0.07990 (8) | 0.1598 (4) | 0.0634 (14) | |
H47A | 0.5654 | 0.0799 | 0.2188 | 0.076* | |
C48A | 0.4579 (6) | 0.07624 (9) | 0.1108 (5) | 0.0834 (19) | |
H48A | 0.3792 | 0.0737 | 0.1375 | 0.100* | |
C49A | 0.4631 (6) | 0.07630 (9) | 0.0275 (5) | 0.0805 (18) | |
H49A | 0.3883 | 0.0739 | −0.0047 | 0.097* | |
C50A | 0.5782 (6) | 0.07982 (10) | −0.0113 (4) | 0.0797 (17) | |
H50A | 0.5830 | 0.0797 | −0.0703 | 0.096* | |
C51A | 0.6845 (6) | 0.08346 (9) | 0.0358 (3) | 0.0744 (16) | |
H51A | 0.7628 | 0.0861 | 0.0087 | 0.089* | |
C52A | 0.6820 (6) | 0.08338 (8) | 0.1207 (4) | 0.0692 (15) | |
C53A | 0.7986 (7) | 0.08708 (11) | 0.1689 (5) | 0.109 (2) | |
H53A | 0.7785 | 0.0879 | 0.2282 | 0.163* | |
H53B | 0.8382 | 0.1018 | 0.1516 | 0.163* | |
H53C | 0.8570 | 0.0740 | 0.1591 | 0.163* | |
Ru1B | 0.37522 (2) | 0.19096 (2) | 0.14660 (2) | 0.02224 (7) | |
Cl1B | 0.35908 (9) | 0.22645 (2) | 0.06194 (5) | 0.03272 (19) | |
Cl2B | 0.10790 (9) | 0.13125 (2) | 0.16835 (6) | 0.0397 (2) | |
N1B | 0.1928 (3) | 0.18147 (5) | 0.08751 (18) | 0.0289 (6) | |
H1BA | 0.176 (3) | 0.1671 (4) | 0.093 (2) | 0.035* | |
H1BB | 0.202 (3) | 0.1836 (6) | 0.0358 (13) | 0.035* | |
N2B | 0.3692 (3) | 0.15776 (5) | 0.20749 (18) | 0.0269 (6) | |
H2BA | 0.385 (3) | 0.1598 (6) | 0.258 (2) | 0.032* | |
H2BB | 0.293 (4) | 0.1527 (6) | 0.205 (2) | 0.032* | |
P1B | 0.23378 (8) | 0.20474 (2) | 0.25074 (5) | 0.02630 (19) | |
P2B | 0.46798 (8) | 0.16758 (2) | 0.03998 (5) | 0.02556 (18) | |
P3B | 0.56027 (8) | 0.20264 (2) | 0.21243 (5) | 0.02474 (18) | |
C1B | 0.0824 (3) | 0.19463 (6) | 0.1196 (2) | 0.0332 (8) | |
H1BC | 0.0027 | 0.1882 | 0.0959 | 0.040* | |
H1BD | 0.0887 | 0.2114 | 0.1043 | 0.040* | |
C2B | 0.0838 (3) | 0.19190 (6) | 0.2131 (2) | 0.0324 (8) | |
H2BC | 0.0790 | 0.1751 | 0.2286 | 0.039* | |
H2BD | 0.0109 | 0.2002 | 0.2378 | 0.039* | |
C3B | 0.3223 (3) | 0.20570 (7) | 0.4156 (2) | 0.0346 (8) | |
H3BA | 0.3450 | 0.2215 | 0.4046 | 0.042* | |
C4B | 0.3546 (4) | 0.19559 (7) | 0.4917 (2) | 0.0443 (10) | |
H4BA | 0.3996 | 0.2045 | 0.5323 | 0.053* | |
C5B | 0.3215 (5) | 0.17259 (8) | 0.5086 (3) | 0.0523 (11) | |
H5BA | 0.3452 | 0.1656 | 0.5601 | 0.063* | |
C6B | 0.2538 (4) | 0.15989 (8) | 0.4502 (3) | 0.0520 (11) | |
H6BA | 0.2295 | 0.1442 | 0.4622 | 0.062* | |
C7B | 0.2211 (4) | 0.16979 (7) | 0.3743 (2) | 0.0392 (9) | |
H7BA | 0.1739 | 0.1609 | 0.3348 | 0.047* | |
C8B | 0.2569 (3) | 0.19278 (6) | 0.3554 (2) | 0.0320 (8) | |
C9B | 0.0959 (4) | 0.23875 (7) | 0.3373 (2) | 0.0422 (10) | |
H9BA | 0.0793 | 0.2265 | 0.3758 | 0.051* | |
C10B | 0.0384 (4) | 0.26053 (9) | 0.3470 (3) | 0.0548 (12) | |
H10B | −0.0187 | 0.2630 | 0.3914 | 0.066* | |
C11B | 0.0640 (4) | 0.27850 (8) | 0.2924 (3) | 0.0547 (12) | |
H11B | 0.0250 | 0.2934 | 0.2995 | 0.066* | |
C12B | 0.1459 (4) | 0.27492 (7) | 0.2277 (3) | 0.0490 (11) | |
H12B | 0.1646 | 0.2874 | 0.1905 | 0.059* | |
C13B | 0.2015 (3) | 0.25298 (6) | 0.2166 (3) | 0.0369 (9) | |
H13B | 0.2564 | 0.2505 | 0.1710 | 0.044* | |
C14B | 0.1778 (3) | 0.23487 (6) | 0.2712 (2) | 0.0310 (8) | |
C15B | 0.4478 (3) | 0.13842 (6) | 0.1740 (2) | 0.0313 (8) | |
H15C | 0.4198 | 0.1233 | 0.1976 | 0.038* | |
H15D | 0.5377 | 0.1409 | 0.1897 | 0.038* | |
C16B | 0.4340 (3) | 0.13792 (6) | 0.0799 (2) | 0.0318 (8) | |
H16C | 0.3469 | 0.1332 | 0.0640 | 0.038* | |
H16D | 0.4939 | 0.1265 | 0.0560 | 0.038* | |
C17B | 0.7206 (3) | 0.15065 (6) | 0.0485 (2) | 0.0358 (8) | |
H17B | 0.6934 | 0.1414 | 0.0941 | 0.043* | |
C18B | 0.8459 (4) | 0.14948 (8) | 0.0234 (3) | 0.0474 (11) | |
H18B | 0.9038 | 0.1396 | 0.0524 | 0.057* | |
C19B | 0.8865 (4) | 0.16241 (8) | −0.0426 (3) | 0.0500 (11) | |
H19B | 0.9723 | 0.1615 | −0.0597 | 0.060* | |
C20B | 0.8020 (4) | 0.17684 (8) | −0.0844 (3) | 0.0496 (11) | |
H20B | 0.8299 | 0.1859 | −0.1304 | 0.060* | |
C21B | 0.6780 (4) | 0.17814 (7) | −0.0597 (2) | 0.0421 (9) | |
H21B | 0.6209 | 0.1881 | −0.0892 | 0.051* | |
C22B | 0.6341 (3) | 0.16518 (6) | 0.0079 (2) | 0.0284 (7) | |
C23B | 0.4080 (4) | 0.14739 (7) | −0.1147 (2) | 0.0383 (9) | |
H23B | 0.4527 | 0.1341 | −0.0938 | 0.046* | |
C24B | 0.3589 (4) | 0.14687 (8) | −0.1947 (2) | 0.0464 (10) | |
H24B | 0.3713 | 0.1335 | −0.2288 | 0.056* | |
C25B | 0.2919 (4) | 0.16581 (8) | −0.2249 (2) | 0.0469 (10) | |
H25B | 0.2567 | 0.1653 | −0.2795 | 0.056* | |
C26B | 0.2756 (4) | 0.18539 (8) | −0.1766 (2) | 0.0465 (10) | |
H26B | 0.2293 | 0.1984 | −0.1978 | 0.056* | |
C27B | 0.3270 (4) | 0.18621 (7) | −0.0963 (2) | 0.0365 (8) | |
H27B | 0.3167 | 0.1999 | −0.0634 | 0.044* | |
C28B | 0.3929 (3) | 0.16717 (6) | −0.0640 (2) | 0.0294 (7) | |
C29B | 0.4952 (3) | 0.24666 (6) | 0.2683 (2) | 0.0347 (8) | |
H29B | 0.4536 | 0.2477 | 0.2157 | 0.042* | |
C30B | 0.4975 (4) | 0.26605 (7) | 0.3206 (3) | 0.0482 (10) | |
H30B | 0.4554 | 0.2801 | 0.3044 | 0.058* | |
C31B | 0.5605 (4) | 0.26503 (7) | 0.3958 (3) | 0.0479 (11) | |
H31B | 0.5624 | 0.2784 | 0.4313 | 0.058* | |
C32B | 0.6207 (4) | 0.24476 (8) | 0.4196 (2) | 0.0453 (10) | |
H32B | 0.6657 | 0.2442 | 0.4710 | 0.054* | |
C33B | 0.6159 (4) | 0.22506 (7) | 0.3683 (2) | 0.0382 (9) | |
H33B | 0.6560 | 0.2110 | 0.3857 | 0.046* | |
C34B | 0.5530 (3) | 0.22587 (6) | 0.2921 (2) | 0.0277 (7) | |
C35B | 0.7895 (3) | 0.22668 (7) | 0.1933 (2) | 0.0355 (8) | |
H35B | 0.7995 | 0.2242 | 0.2515 | 0.043* | |
C36B | 0.8782 (3) | 0.23973 (6) | 0.1510 (2) | 0.0378 (9) | |
H36B | 0.9482 | 0.2464 | 0.1801 | 0.045* | |
C37B | 0.8653 (4) | 0.24310 (7) | 0.0667 (2) | 0.0402 (9) | |
H37B | 0.9267 | 0.2520 | 0.0374 | 0.048* | |
C38B | 0.7629 (4) | 0.23361 (7) | 0.0247 (2) | 0.0415 (9) | |
H38B | 0.7544 | 0.2358 | −0.0337 | 0.050* | |
C39B | 0.6724 (3) | 0.22086 (6) | 0.0676 (2) | 0.0333 (8) | |
H39B | 0.6008 | 0.2148 | 0.0386 | 0.040* | |
C40B | 0.6855 (3) | 0.21704 (6) | 0.1517 (2) | 0.0275 (7) | |
C41B | 0.5846 (3) | 0.16858 (7) | 0.3366 (2) | 0.0354 (8) | |
H41B | 0.5091 | 0.1752 | 0.3580 | 0.042* | |
C42B | 0.6351 (4) | 0.14878 (7) | 0.3738 (2) | 0.0435 (10) | |
H42B | 0.5941 | 0.1419 | 0.4201 | 0.052* | |
C43B | 0.7462 (4) | 0.13900 (8) | 0.3432 (3) | 0.0500 (11) | |
H43B | 0.7798 | 0.1251 | 0.3676 | 0.060* | |
C44B | 0.8070 (4) | 0.14941 (7) | 0.2775 (3) | 0.0427 (9) | |
H44B | 0.8842 | 0.1431 | 0.2576 | 0.051* | |
C45B | 0.7553 (3) | 0.16921 (6) | 0.2405 (2) | 0.0342 (8) | |
H45B | 0.7978 | 0.1763 | 0.1951 | 0.041* | |
C46B | 0.6427 (3) | 0.17893 (6) | 0.2682 (2) | 0.0281 (7) | |
C47B | 0.4434 (7) | 0.31864 (12) | 0.1637 (4) | 0.093 (2) | |
H47B | 0.5140 | 0.3195 | 0.2006 | 0.112* | |
C48B | 0.3382 (8) | 0.33306 (12) | 0.1747 (5) | 0.099 (2) | |
H48B | 0.3350 | 0.3430 | 0.2222 | 0.119* | |
C49B | 0.2389 (9) | 0.33332 (13) | 0.1186 (5) | 0.114 (3) | |
H49B | 0.1698 | 0.3438 | 0.1241 | 0.136* | |
C50B | 0.2453 (11) | 0.31778 (19) | 0.0553 (6) | 0.146 (4) | |
H50B | 0.1767 | 0.3174 | 0.0167 | 0.175* | |
C51B | 0.3433 (11) | 0.30246 (19) | 0.0426 (5) | 0.144 (4) | |
H51B | 0.3418 | 0.2919 | −0.0030 | 0.173* | |
C52B | 0.4426 (8) | 0.30284 (12) | 0.0971 (5) | 0.100 (2) | |
C53B | 0.5489 (8) | 0.28704 (15) | 0.0844 (6) | 0.151 (4) | |
H53D | 0.6117 | 0.2893 | 0.1289 | 0.227* | |
H53E | 0.5878 | 0.2904 | 0.0305 | 0.227* | |
H53F | 0.5188 | 0.2708 | 0.0851 | 0.227* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru1A | 0.02155 (13) | 0.02135 (13) | 0.02440 (13) | −0.00087 (10) | −0.00001 (10) | 0.00066 (10) |
Cl1A | 0.0338 (5) | 0.0241 (4) | 0.0298 (4) | −0.0002 (3) | 0.0023 (3) | −0.0020 (3) |
Cl2A | 0.0408 (5) | 0.0316 (5) | 0.0464 (5) | −0.0072 (4) | −0.0059 (4) | 0.0067 (4) |
N1A | 0.0262 (15) | 0.0264 (16) | 0.0290 (15) | −0.0029 (12) | −0.0005 (12) | 0.0030 (12) |
N2A | 0.0296 (16) | 0.0256 (16) | 0.0328 (16) | −0.0007 (12) | 0.0004 (13) | −0.0014 (13) |
P1A | 0.0242 (4) | 0.0234 (4) | 0.0270 (4) | −0.0005 (3) | −0.0019 (3) | 0.0009 (3) |
P2A | 0.0285 (5) | 0.0270 (5) | 0.0284 (4) | −0.0013 (4) | −0.0018 (4) | 0.0037 (4) |
P3A | 0.0225 (4) | 0.0250 (4) | 0.0252 (4) | −0.0013 (3) | 0.0006 (3) | −0.0013 (3) |
C1A | 0.0224 (17) | 0.036 (2) | 0.038 (2) | 0.0007 (14) | 0.0026 (15) | 0.0067 (16) |
C2A | 0.0246 (18) | 0.0325 (19) | 0.0352 (19) | −0.0023 (14) | −0.0053 (14) | 0.0062 (15) |
C3A | 0.036 (2) | 0.033 (2) | 0.046 (2) | −0.0006 (16) | −0.0073 (17) | −0.0046 (17) |
C4A | 0.051 (3) | 0.041 (2) | 0.064 (3) | 0.001 (2) | −0.010 (2) | −0.023 (2) |
C5A | 0.051 (3) | 0.060 (3) | 0.045 (2) | 0.011 (2) | −0.005 (2) | −0.025 (2) |
C6A | 0.046 (2) | 0.063 (3) | 0.033 (2) | 0.006 (2) | −0.0013 (18) | −0.006 (2) |
C7A | 0.036 (2) | 0.039 (2) | 0.0318 (19) | 0.0026 (16) | −0.0027 (16) | −0.0055 (16) |
C8A | 0.0253 (17) | 0.0313 (19) | 0.0307 (18) | 0.0023 (14) | −0.0083 (14) | −0.0044 (15) |
C9A | 0.041 (2) | 0.032 (2) | 0.0328 (19) | 0.0022 (16) | −0.0057 (16) | 0.0005 (15) |
C10A | 0.040 (2) | 0.054 (3) | 0.035 (2) | 0.0083 (19) | −0.0051 (17) | 0.0105 (19) |
C11A | 0.052 (3) | 0.044 (2) | 0.039 (2) | 0.016 (2) | 0.0066 (19) | 0.0138 (18) |
C12A | 0.049 (2) | 0.030 (2) | 0.045 (2) | 0.0040 (17) | 0.0107 (19) | 0.0073 (17) |
C13A | 0.0306 (19) | 0.0300 (19) | 0.0355 (19) | 0.0003 (15) | 0.0050 (15) | 0.0028 (15) |
C14A | 0.0288 (18) | 0.0256 (17) | 0.0266 (17) | 0.0063 (14) | 0.0042 (14) | 0.0030 (13) |
C15A | 0.035 (2) | 0.0209 (17) | 0.044 (2) | 0.0031 (14) | −0.0055 (16) | 0.0013 (15) |
C16A | 0.036 (2) | 0.0259 (18) | 0.037 (2) | −0.0001 (15) | −0.0047 (16) | 0.0060 (15) |
C17A | 0.037 (2) | 0.042 (2) | 0.038 (2) | 0.0000 (17) | −0.0046 (17) | 0.0072 (17) |
C18A | 0.034 (2) | 0.068 (3) | 0.052 (3) | 0.004 (2) | 0.0004 (19) | 0.022 (2) |
C19A | 0.034 (2) | 0.085 (4) | 0.045 (2) | −0.016 (2) | −0.0101 (19) | 0.019 (2) |
C20A | 0.047 (3) | 0.068 (3) | 0.037 (2) | −0.020 (2) | −0.0103 (19) | 0.005 (2) |
C21A | 0.041 (2) | 0.049 (3) | 0.035 (2) | −0.0090 (18) | −0.0045 (17) | 0.0049 (18) |
C22A | 0.033 (2) | 0.036 (2) | 0.0279 (18) | −0.0021 (15) | −0.0022 (15) | 0.0119 (15) |
C23A | 0.068 (3) | 0.031 (2) | 0.048 (2) | 0.006 (2) | 0.012 (2) | 0.0114 (18) |
C24A | 0.093 (4) | 0.052 (3) | 0.042 (2) | 0.000 (3) | 0.023 (2) | 0.018 (2) |
C25A | 0.080 (4) | 0.050 (3) | 0.043 (2) | 0.001 (2) | 0.021 (2) | 0.003 (2) |
C26A | 0.058 (3) | 0.043 (2) | 0.034 (2) | 0.006 (2) | 0.0065 (19) | 0.0007 (18) |
C27A | 0.044 (2) | 0.031 (2) | 0.0300 (19) | −0.0024 (16) | 0.0002 (16) | 0.0038 (15) |
C28A | 0.035 (2) | 0.033 (2) | 0.0277 (18) | −0.0020 (16) | −0.0010 (15) | 0.0050 (15) |
C29A | 0.037 (2) | 0.040 (2) | 0.037 (2) | −0.0013 (17) | −0.0019 (16) | 0.0026 (17) |
C30A | 0.055 (3) | 0.049 (3) | 0.055 (3) | 0.006 (2) | −0.006 (2) | 0.017 (2) |
C31A | 0.060 (3) | 0.077 (4) | 0.043 (3) | −0.004 (3) | −0.004 (2) | 0.030 (2) |
C32A | 0.050 (3) | 0.076 (3) | 0.031 (2) | −0.005 (2) | 0.0045 (19) | 0.008 (2) |
C33A | 0.040 (2) | 0.047 (2) | 0.0292 (19) | −0.0023 (18) | 0.0044 (16) | 0.0025 (17) |
C34A | 0.0249 (18) | 0.0333 (19) | 0.0293 (18) | −0.0031 (14) | −0.0013 (14) | 0.0029 (14) |
C35A | 0.0273 (18) | 0.0304 (19) | 0.0328 (18) | 0.0016 (14) | 0.0047 (14) | −0.0025 (15) |
C36A | 0.0251 (18) | 0.036 (2) | 0.038 (2) | −0.0051 (15) | 0.0046 (15) | 0.0021 (16) |
C37A | 0.0295 (19) | 0.039 (2) | 0.040 (2) | −0.0077 (16) | −0.0031 (16) | 0.0002 (17) |
C38A | 0.0291 (19) | 0.039 (2) | 0.0301 (18) | 0.0010 (15) | −0.0021 (15) | −0.0051 (15) |
C39A | 0.0247 (17) | 0.0308 (19) | 0.0282 (17) | 0.0001 (14) | −0.0006 (14) | 0.0008 (14) |
C40A | 0.0241 (17) | 0.0213 (16) | 0.0323 (18) | 0.0005 (13) | 0.0000 (14) | −0.0009 (13) |
C41A | 0.0279 (19) | 0.034 (2) | 0.040 (2) | −0.0005 (15) | 0.0011 (15) | −0.0081 (16) |
C42A | 0.045 (2) | 0.032 (2) | 0.048 (2) | −0.0021 (17) | 0.0043 (19) | −0.0139 (17) |
C43A | 0.039 (2) | 0.037 (2) | 0.073 (3) | 0.0086 (18) | 0.014 (2) | −0.008 (2) |
C44A | 0.030 (2) | 0.037 (2) | 0.062 (3) | 0.0057 (17) | 0.0035 (19) | 0.002 (2) |
C45A | 0.0276 (19) | 0.034 (2) | 0.040 (2) | −0.0019 (15) | −0.0015 (16) | −0.0008 (16) |
C46A | 0.0255 (18) | 0.0280 (18) | 0.0298 (17) | −0.0022 (14) | 0.0054 (14) | −0.0002 (14) |
C47A | 0.080 (4) | 0.034 (2) | 0.076 (3) | 0.009 (2) | 0.020 (3) | 0.008 (2) |
C48A | 0.095 (5) | 0.037 (3) | 0.119 (5) | 0.012 (3) | 0.038 (4) | 0.011 (3) |
C49A | 0.083 (4) | 0.043 (3) | 0.116 (5) | 0.011 (3) | −0.012 (4) | −0.014 (3) |
C50A | 0.091 (5) | 0.064 (4) | 0.083 (4) | 0.012 (3) | 0.008 (4) | −0.012 (3) |
C51A | 0.104 (5) | 0.057 (3) | 0.063 (3) | 0.012 (3) | 0.022 (3) | −0.010 (3) |
C52A | 0.084 (4) | 0.038 (3) | 0.086 (4) | 0.003 (3) | −0.006 (3) | −0.006 (3) |
C53A | 0.120 (6) | 0.062 (4) | 0.144 (6) | −0.007 (4) | −0.039 (5) | −0.020 (4) |
Ru1B | 0.02296 (14) | 0.01938 (13) | 0.02432 (13) | 0.00009 (10) | −0.00267 (10) | −0.00076 (10) |
Cl1B | 0.0406 (5) | 0.0247 (4) | 0.0328 (4) | 0.0018 (4) | −0.0065 (4) | 0.0034 (3) |
Cl2B | 0.0369 (5) | 0.0283 (5) | 0.0539 (6) | −0.0052 (4) | −0.0025 (4) | −0.0032 (4) |
N1B | 0.0293 (16) | 0.0281 (16) | 0.0291 (15) | −0.0006 (13) | −0.0042 (13) | −0.0041 (13) |
N2B | 0.0272 (15) | 0.0252 (15) | 0.0282 (15) | 0.0001 (12) | −0.0013 (13) | 0.0005 (12) |
P1B | 0.0260 (4) | 0.0238 (4) | 0.0291 (4) | 0.0003 (3) | 0.0000 (4) | −0.0025 (3) |
P2B | 0.0277 (5) | 0.0225 (4) | 0.0265 (4) | 0.0012 (3) | −0.0016 (3) | −0.0016 (3) |
P3B | 0.0241 (4) | 0.0254 (4) | 0.0247 (4) | −0.0016 (3) | −0.0030 (3) | −0.0009 (3) |
C1B | 0.0240 (18) | 0.033 (2) | 0.042 (2) | 0.0033 (15) | −0.0065 (15) | −0.0109 (16) |
C2B | 0.0271 (18) | 0.031 (2) | 0.039 (2) | −0.0015 (15) | 0.0010 (15) | −0.0067 (15) |
C3B | 0.038 (2) | 0.033 (2) | 0.0331 (19) | 0.0031 (16) | 0.0047 (16) | −0.0008 (15) |
C4B | 0.053 (3) | 0.048 (3) | 0.032 (2) | 0.003 (2) | −0.0019 (18) | −0.0014 (18) |
C5B | 0.076 (3) | 0.049 (3) | 0.032 (2) | 0.006 (2) | 0.005 (2) | 0.0100 (19) |
C6B | 0.068 (3) | 0.042 (2) | 0.047 (2) | −0.002 (2) | 0.012 (2) | 0.013 (2) |
C7B | 0.045 (2) | 0.032 (2) | 0.041 (2) | −0.0040 (17) | 0.0064 (17) | 0.0006 (16) |
C8B | 0.0312 (19) | 0.033 (2) | 0.0317 (18) | 0.0032 (15) | 0.0053 (15) | −0.0014 (15) |
C9B | 0.043 (2) | 0.047 (2) | 0.037 (2) | 0.0128 (18) | −0.0057 (17) | −0.0121 (18) |
C10B | 0.052 (3) | 0.065 (3) | 0.048 (3) | 0.025 (2) | −0.009 (2) | −0.027 (2) |
C11B | 0.049 (3) | 0.041 (3) | 0.074 (3) | 0.017 (2) | −0.020 (2) | −0.026 (2) |
C12B | 0.038 (2) | 0.028 (2) | 0.081 (3) | 0.0032 (17) | −0.010 (2) | −0.006 (2) |
C13B | 0.031 (2) | 0.0256 (19) | 0.054 (2) | 0.0001 (15) | −0.0038 (17) | −0.0043 (17) |
C14B | 0.0280 (18) | 0.0295 (19) | 0.0355 (19) | 0.0051 (15) | −0.0064 (15) | −0.0062 (15) |
C15B | 0.038 (2) | 0.0212 (17) | 0.0348 (19) | 0.0029 (15) | 0.0020 (16) | 0.0001 (14) |
C16B | 0.035 (2) | 0.0249 (18) | 0.0351 (19) | 0.0002 (15) | 0.0016 (15) | −0.0033 (15) |
C17B | 0.035 (2) | 0.034 (2) | 0.038 (2) | 0.0034 (16) | −0.0040 (16) | −0.0069 (16) |
C18B | 0.036 (2) | 0.051 (3) | 0.055 (3) | 0.0101 (19) | −0.009 (2) | −0.017 (2) |
C19B | 0.028 (2) | 0.061 (3) | 0.061 (3) | −0.006 (2) | 0.0056 (19) | −0.026 (2) |
C20B | 0.043 (3) | 0.050 (3) | 0.057 (3) | −0.012 (2) | 0.014 (2) | −0.005 (2) |
C21B | 0.037 (2) | 0.045 (2) | 0.045 (2) | 0.0021 (18) | 0.0034 (18) | 0.0023 (19) |
C22B | 0.0265 (18) | 0.0261 (18) | 0.0324 (18) | 0.0014 (14) | −0.0048 (14) | −0.0057 (14) |
C23B | 0.034 (2) | 0.043 (2) | 0.038 (2) | 0.0042 (17) | −0.0020 (16) | −0.0100 (17) |
C24B | 0.045 (2) | 0.056 (3) | 0.039 (2) | −0.002 (2) | −0.0011 (18) | −0.018 (2) |
C25B | 0.045 (2) | 0.065 (3) | 0.031 (2) | −0.002 (2) | −0.0061 (18) | −0.008 (2) |
C26B | 0.046 (3) | 0.055 (3) | 0.038 (2) | 0.007 (2) | −0.0070 (19) | 0.0043 (19) |
C27B | 0.041 (2) | 0.038 (2) | 0.0310 (19) | 0.0015 (17) | −0.0008 (16) | −0.0015 (16) |
C28B | 0.0266 (18) | 0.0331 (19) | 0.0284 (17) | −0.0019 (15) | −0.0015 (14) | −0.0037 (14) |
C29B | 0.036 (2) | 0.033 (2) | 0.035 (2) | −0.0023 (16) | 0.0007 (16) | −0.0039 (16) |
C30B | 0.055 (3) | 0.032 (2) | 0.058 (3) | 0.0015 (19) | 0.007 (2) | −0.0091 (19) |
C31B | 0.062 (3) | 0.039 (2) | 0.043 (2) | −0.010 (2) | 0.008 (2) | −0.0165 (19) |
C32B | 0.050 (3) | 0.052 (3) | 0.034 (2) | −0.015 (2) | −0.0037 (18) | −0.0136 (19) |
C33B | 0.041 (2) | 0.038 (2) | 0.035 (2) | −0.0036 (17) | −0.0015 (17) | −0.0052 (16) |
C34B | 0.0263 (18) | 0.0274 (18) | 0.0294 (17) | −0.0053 (14) | −0.0001 (14) | −0.0048 (14) |
C35B | 0.0294 (19) | 0.044 (2) | 0.0331 (19) | −0.0020 (16) | −0.0039 (15) | −0.0007 (16) |
C36B | 0.0270 (19) | 0.035 (2) | 0.051 (2) | −0.0055 (16) | −0.0012 (17) | −0.0053 (18) |
C37B | 0.037 (2) | 0.034 (2) | 0.050 (2) | −0.0028 (17) | 0.0081 (18) | 0.0067 (18) |
C38B | 0.046 (2) | 0.040 (2) | 0.039 (2) | −0.0028 (18) | 0.0030 (18) | 0.0074 (17) |
C39B | 0.0294 (19) | 0.035 (2) | 0.0352 (19) | −0.0054 (15) | −0.0031 (15) | 0.0006 (16) |
C40B | 0.0243 (17) | 0.0245 (17) | 0.0338 (18) | 0.0005 (13) | 0.0004 (14) | −0.0023 (14) |
C41B | 0.032 (2) | 0.041 (2) | 0.0328 (19) | −0.0003 (16) | −0.0023 (15) | 0.0038 (16) |
C42B | 0.050 (3) | 0.045 (2) | 0.035 (2) | 0.0005 (19) | −0.0046 (18) | 0.0120 (18) |
C43B | 0.052 (3) | 0.042 (2) | 0.056 (3) | 0.015 (2) | −0.011 (2) | 0.014 (2) |
C44B | 0.038 (2) | 0.036 (2) | 0.053 (2) | 0.0103 (17) | −0.0066 (19) | 0.0012 (19) |
C45B | 0.0293 (19) | 0.038 (2) | 0.0351 (19) | 0.0003 (16) | −0.0030 (15) | −0.0007 (16) |
C46B | 0.0280 (18) | 0.0304 (19) | 0.0257 (17) | −0.0020 (14) | −0.0082 (14) | 0.0001 (14) |
C47B | 0.096 (5) | 0.076 (5) | 0.107 (5) | −0.025 (4) | −0.007 (4) | 0.012 (4) |
C48B | 0.142 (7) | 0.066 (4) | 0.089 (5) | −0.031 (4) | 0.009 (5) | 0.004 (4) |
C49B | 0.167 (8) | 0.081 (5) | 0.093 (5) | 0.001 (5) | −0.004 (6) | 0.015 (4) |
C50B | 0.185 (11) | 0.148 (9) | 0.105 (7) | 0.035 (8) | −0.044 (7) | 0.022 (6) |
C51B | 0.179 (10) | 0.172 (10) | 0.080 (5) | −0.004 (8) | −0.053 (6) | 0.004 (6) |
C52B | 0.115 (6) | 0.077 (5) | 0.108 (6) | −0.009 (4) | 0.047 (5) | 0.002 (4) |
C53B | 0.138 (8) | 0.133 (8) | 0.185 (9) | −0.022 (6) | 0.079 (7) | 0.011 (7) |
Ru1A—N2A | 2.150 (3) | Ru1B—N2B | 2.133 (3) |
Ru1A—N1A | 2.197 (3) | Ru1B—N1B | 2.207 (3) |
Ru1A—P3A | 2.3049 (9) | Ru1B—P3B | 2.3116 (9) |
Ru1A—P1A | 2.3672 (9) | Ru1B—P1B | 2.3863 (9) |
Ru1A—P2A | 2.4043 (10) | Ru1B—P2B | 2.3885 (9) |
Ru1A—Cl1A | 2.4315 (9) | Ru1B—Cl1B | 2.4439 (9) |
N1A—C1A | 1.487 (4) | N1B—C1B | 1.483 (4) |
N1A—H1AA | 0.84 (2) | N1B—H1BA | 0.84 (2) |
N1A—H1AB | 0.83 (2) | N1B—H1BB | 0.85 (2) |
N2A—C15A | 1.488 (4) | N2B—C15B | 1.485 (4) |
N2A—H2AA | 0.88 (4) | N2B—H2BA | 0.83 (4) |
N2A—H2AB | 0.82 (4) | N2B—H2BB | 0.86 (4) |
P1A—C8A | 1.831 (3) | P1B—C8B | 1.829 (4) |
P1A—C14A | 1.842 (3) | P1B—C2B | 1.841 (3) |
P1A—C2A | 1.842 (3) | P1B—C14B | 1.848 (3) |
P2A—C28A | 1.839 (4) | P2B—C22B | 1.838 (4) |
P2A—C22A | 1.847 (4) | P2B—C28B | 1.842 (3) |
P2A—C16A | 1.852 (4) | P2B—C16B | 1.846 (3) |
P3A—C46A | 1.832 (3) | P3B—C46B | 1.837 (3) |
P3A—C40A | 1.846 (3) | P3B—C40B | 1.844 (3) |
P3A—C34A | 1.847 (3) | P3B—C34B | 1.845 (3) |
C1A—C2A | 1.509 (5) | C1B—C2B | 1.511 (5) |
C1A—H1AC | 0.9900 | C1B—H1BC | 0.9900 |
C1A—H1AD | 0.9900 | C1B—H1BD | 0.9900 |
C2A—H2AC | 0.9900 | C2B—H2BC | 0.9900 |
C2A—H2AD | 0.9900 | C2B—H2BD | 0.9900 |
C3A—C8A | 1.388 (5) | C3B—C4B | 1.392 (5) |
C3A—C4A | 1.392 (5) | C3B—C8B | 1.395 (5) |
C3A—H3AA | 0.9500 | C3B—H3BA | 0.9500 |
C4A—C5A | 1.373 (6) | C4B—C5B | 1.385 (6) |
C4A—H4AA | 0.9500 | C4B—H4BA | 0.9500 |
C5A—C6A | 1.378 (6) | C5B—C6B | 1.379 (6) |
C5A—H5AA | 0.9500 | C5B—H5BA | 0.9500 |
C6A—C7A | 1.398 (5) | C6B—C7B | 1.385 (5) |
C6A—H6AA | 0.9500 | C6B—H6BA | 0.9500 |
C7A—C8A | 1.391 (5) | C7B—C8B | 1.399 (5) |
C7A—H7AA | 0.9500 | C7B—H7BA | 0.9500 |
C9A—C10A | 1.385 (5) | C9B—C10B | 1.392 (6) |
C9A—C14A | 1.397 (5) | C9B—C14B | 1.393 (5) |
C9A—H9AA | 0.9500 | C9B—H9BA | 0.9500 |
C10A—C11A | 1.376 (6) | C10B—C11B | 1.377 (7) |
C10A—H10A | 0.9500 | C10B—H10B | 0.9500 |
C11A—C12A | 1.370 (6) | C11B—C12B | 1.374 (6) |
C11A—H11A | 0.9500 | C11B—H11B | 0.9500 |
C12A—C13A | 1.392 (5) | C12B—C13B | 1.394 (5) |
C12A—H12A | 0.9500 | C12B—H12B | 0.9500 |
C13A—C14A | 1.397 (5) | C13B—C14B | 1.379 (5) |
C13A—H13A | 0.9500 | C13B—H13B | 0.9500 |
C15A—C16A | 1.516 (5) | C15B—C16B | 1.517 (5) |
C15A—H15A | 0.9900 | C15B—H15C | 0.9900 |
C15A—H15B | 0.9900 | C15B—H15D | 0.9900 |
C16A—H16A | 0.9900 | C16B—H16C | 0.9900 |
C16A—H16B | 0.9900 | C16B—H16D | 0.9900 |
C17A—C22A | 1.393 (5) | C17B—C18B | 1.389 (5) |
C17A—C18A | 1.393 (5) | C17B—C22B | 1.391 (5) |
C17A—H17A | 0.9500 | C17B—H17B | 0.9500 |
C18A—C19A | 1.369 (6) | C18B—C19B | 1.364 (6) |
C18A—H18A | 0.9500 | C18B—H18B | 0.9500 |
C19A—C20A | 1.374 (7) | C19B—C20B | 1.383 (6) |
C19A—H19A | 0.9500 | C19B—H19B | 0.9500 |
C20A—C21A | 1.388 (5) | C20B—C21B | 1.374 (5) |
C20A—H20A | 0.9500 | C20B—H20B | 0.9500 |
C21A—C22A | 1.395 (5) | C21B—C22B | 1.397 (5) |
C21A—H21A | 0.9500 | C21B—H21B | 0.9500 |
C23A—C28A | 1.389 (5) | C23B—C24B | 1.382 (5) |
C23A—C24A | 1.390 (6) | C23B—C28B | 1.402 (5) |
C23A—H23A | 0.9500 | C23B—H23B | 0.9500 |
C24A—C25A | 1.383 (6) | C24B—C25B | 1.377 (6) |
C24A—H24A | 0.9500 | C24B—H24B | 0.9500 |
C25A—C26A | 1.366 (6) | C25B—C26B | 1.372 (6) |
C25A—H25A | 0.9500 | C25B—H25B | 0.9500 |
C26A—C27A | 1.391 (5) | C26B—C27B | 1.396 (5) |
C26A—H26A | 0.9500 | C26B—H26B | 0.9500 |
C27A—C28A | 1.386 (5) | C27B—C28B | 1.388 (5) |
C27A—H27A | 0.9500 | C27B—H27B | 0.9500 |
C29A—C34A | 1.384 (5) | C29B—C34B | 1.386 (5) |
C29A—C30A | 1.395 (5) | C29B—C30B | 1.389 (5) |
C29A—H29A | 0.9500 | C29B—H29B | 0.9500 |
C30A—C31A | 1.379 (6) | C30B—C31B | 1.376 (6) |
C30A—H30A | 0.9500 | C30B—H30B | 0.9500 |
C31A—C32A | 1.369 (7) | C31B—C32B | 1.372 (6) |
C31A—H31A | 0.9500 | C31B—H31B | 0.9500 |
C32A—C33A | 1.375 (5) | C32B—C33B | 1.394 (5) |
C32A—H32A | 0.9500 | C32B—H32B | 0.9500 |
C33A—C34A | 1.396 (5) | C33B—C34B | 1.389 (5) |
C33A—H33A | 0.9500 | C33B—H33B | 0.9500 |
C35A—C36A | 1.378 (5) | C35B—C36B | 1.381 (5) |
C35A—C40A | 1.400 (4) | C35B—C40B | 1.394 (5) |
C35A—H35A | 0.9500 | C35B—H35B | 0.9500 |
C36A—C37A | 1.385 (5) | C36B—C37B | 1.373 (5) |
C36A—H36A | 0.9500 | C36B—H36B | 0.9500 |
C37A—C38A | 1.374 (5) | C37B—C38B | 1.380 (5) |
C37A—H37A | 0.9500 | C37B—H37B | 0.9500 |
C38A—C39A | 1.392 (5) | C38B—C39B | 1.389 (5) |
C38A—H38A | 0.9500 | C38B—H38B | 0.9500 |
C39A—C40A | 1.381 (4) | C39B—C40B | 1.374 (5) |
C39A—H39A | 0.9500 | C39B—H39B | 0.9500 |
C41A—C42A | 1.376 (5) | C41B—C42B | 1.383 (5) |
C41A—C46A | 1.406 (5) | C41B—C46B | 1.395 (5) |
C41A—H41A | 0.9500 | C41B—H41B | 0.9500 |
C42A—C43A | 1.380 (6) | C42B—C43B | 1.392 (6) |
C42A—H42A | 0.9500 | C42B—H42B | 0.9500 |
C43A—C44A | 1.371 (6) | C43B—C44B | 1.375 (6) |
C43A—H43A | 0.9500 | C43B—H43B | 0.9500 |
C44A—C45A | 1.380 (5) | C44B—C45B | 1.387 (5) |
C44A—H44A | 0.9500 | C44B—H44B | 0.9500 |
C45A—C46A | 1.393 (5) | C45B—C46B | 1.389 (5) |
C45A—H45A | 0.9500 | C45B—H45B | 0.9500 |
C47A—C52A | 1.363 (7) | C47B—C48B | 1.395 (9) |
C47A—C48A | 1.426 (8) | C47B—C52B | 1.398 (9) |
C47A—H47A | 0.9500 | C47B—H47B | 0.9500 |
C48A—C49A | 1.341 (8) | C48B—C49B | 1.376 (10) |
C48A—H48A | 0.9500 | C48B—H48B | 0.9500 |
C49A—C50A | 1.386 (8) | C49B—C50B | 1.352 (11) |
C49A—H49A | 0.9500 | C49B—H49B | 0.9500 |
C50A—C51A | 1.365 (8) | C50B—C51B | 1.371 (12) |
C50A—H50A | 0.9500 | C50B—H50B | 0.9500 |
C51A—C52A | 1.365 (7) | C51B—C52B | 1.361 (10) |
C51A—H51A | 0.9500 | C51B—H51B | 0.9500 |
C52A—C53A | 1.463 (8) | C52B—C53B | 1.455 (10) |
C53A—H53A | 0.9800 | C53B—H53D | 0.9800 |
C53A—H53B | 0.9800 | C53B—H53E | 0.9800 |
C53A—H53C | 0.9800 | C53B—H53F | 0.9800 |
N2A—Ru1A—N1A | 87.40 (12) | N2B—Ru1B—N1B | 87.14 (12) |
N2A—Ru1A—P3A | 94.90 (9) | N2B—Ru1B—P3B | 94.27 (9) |
N1A—Ru1A—P3A | 177.32 (8) | N1B—Ru1B—P3B | 176.67 (8) |
N2A—Ru1A—P1A | 87.26 (8) | N2B—Ru1B—P1B | 87.09 (8) |
N1A—Ru1A—P1A | 80.99 (8) | N1B—Ru1B—P1B | 80.40 (8) |
P3A—Ru1A—P1A | 97.73 (3) | P3B—Ru1B—P1B | 96.65 (3) |
N2A—Ru1A—P2A | 80.93 (8) | N2B—Ru1B—P2B | 81.22 (8) |
N1A—Ru1A—P2A | 83.53 (8) | N1B—Ru1B—P2B | 85.20 (8) |
P3A—Ru1A—P2A | 98.17 (3) | P3B—Ru1B—P2B | 97.98 (3) |
P1A—Ru1A—P2A | 160.91 (3) | P1B—Ru1B—P2B | 161.87 (3) |
N2A—Ru1A—Cl1A | 172.04 (9) | N2B—Ru1B—Cl1B | 171.33 (9) |
N1A—Ru1A—Cl1A | 84.64 (8) | N1B—Ru1B—Cl1B | 84.69 (8) |
P3A—Ru1A—Cl1A | 93.07 (3) | P3B—Ru1B—Cl1B | 94.04 (3) |
P1A—Ru1A—Cl1A | 91.77 (3) | P1B—Ru1B—Cl1B | 94.41 (3) |
P2A—Ru1A—Cl1A | 97.85 (3) | P2B—Ru1B—Cl1B | 95.17 (3) |
C1A—N1A—Ru1A | 114.7 (2) | C1B—N1B—Ru1B | 114.3 (2) |
C1A—N1A—H1AA | 104 (3) | C1B—N1B—H1BA | 107 (3) |
Ru1A—N1A—H1AA | 116 (3) | Ru1B—N1B—H1BA | 112 (3) |
C1A—N1A—H1AB | 111 (3) | C1B—N1B—H1BB | 112 (3) |
Ru1A—N1A—H1AB | 105 (3) | Ru1B—N1B—H1BB | 106 (3) |
H1AA—N1A—H1AB | 106 (4) | H1BA—N1B—H1BB | 106 (4) |
C15A—N2A—Ru1A | 118.4 (2) | C15B—N2B—Ru1B | 118.3 (2) |
C15A—N2A—H2AA | 107 (2) | C15B—N2B—H2BA | 110 (3) |
Ru1A—N2A—H2AA | 107 (2) | Ru1B—N2B—H2BA | 108 (3) |
C15A—N2A—H2AB | 108 (3) | C15B—N2B—H2BB | 105 (2) |
Ru1A—N2A—H2AB | 111 (3) | Ru1B—N2B—H2BB | 108 (2) |
H2AA—N2A—H2AB | 105 (4) | H2BA—N2B—H2BB | 105 (3) |
C8A—P1A—C14A | 100.32 (15) | C8B—P1B—C2B | 105.09 (17) |
C8A—P1A—C2A | 106.10 (16) | C8B—P1B—C14B | 102.92 (16) |
C14A—P1A—C2A | 98.40 (16) | C2B—P1B—C14B | 98.80 (16) |
C8A—P1A—Ru1A | 117.14 (11) | C8B—P1B—Ru1B | 116.29 (12) |
C14A—P1A—Ru1A | 130.96 (12) | C2B—P1B—Ru1B | 100.40 (11) |
C2A—P1A—Ru1A | 100.11 (11) | C14B—P1B—Ru1B | 129.37 (12) |
C28A—P2A—C22A | 99.83 (16) | C22B—P2B—C28B | 98.56 (15) |
C28A—P2A—C16A | 103.04 (16) | C22B—P2B—C16B | 102.61 (16) |
C22A—P2A—C16A | 102.88 (17) | C28B—P2B—C16B | 102.72 (16) |
C28A—P2A—Ru1A | 116.82 (12) | C22B—P2B—Ru1B | 129.89 (11) |
C22A—P2A—Ru1A | 130.44 (11) | C28B—P2B—Ru1B | 118.79 (11) |
C16A—P2A—Ru1A | 100.08 (11) | C16B—P2B—Ru1B | 100.38 (11) |
C46A—P3A—C40A | 104.52 (15) | C46B—P3B—C40B | 104.32 (16) |
C46A—P3A—C34A | 101.22 (16) | C46B—P3B—C34B | 102.27 (15) |
C40A—P3A—C34A | 94.89 (15) | C40B—P3B—C34B | 94.73 (15) |
C46A—P3A—Ru1A | 114.06 (11) | C46B—P3B—Ru1B | 113.94 (11) |
C40A—P3A—Ru1A | 119.04 (11) | C40B—P3B—Ru1B | 119.55 (11) |
C34A—P3A—Ru1A | 119.93 (11) | C34B—P3B—Ru1B | 118.97 (11) |
N1A—C1A—C2A | 108.0 (3) | N1B—C1B—C2B | 107.0 (3) |
N1A—C1A—H1AC | 110.1 | N1B—C1B—H1BC | 110.3 |
C2A—C1A—H1AC | 110.1 | C2B—C1B—H1BC | 110.3 |
N1A—C1A—H1AD | 110.1 | N1B—C1B—H1BD | 110.3 |
C2A—C1A—H1AD | 110.1 | C2B—C1B—H1BD | 110.3 |
H1AC—C1A—H1AD | 108.4 | H1BC—C1B—H1BD | 108.6 |
C1A—C2A—P1A | 106.1 (2) | C1B—C2B—P1B | 106.7 (2) |
C1A—C2A—H2AC | 110.5 | C1B—C2B—H2BC | 110.4 |
P1A—C2A—H2AC | 110.5 | P1B—C2B—H2BC | 110.4 |
C1A—C2A—H2AD | 110.5 | C1B—C2B—H2BD | 110.4 |
P1A—C2A—H2AD | 110.5 | P1B—C2B—H2BD | 110.4 |
H2AC—C2A—H2AD | 108.7 | H2BC—C2B—H2BD | 108.6 |
C8A—C3A—C4A | 120.6 (4) | C4B—C3B—C8B | 120.5 (4) |
C8A—C3A—H3AA | 119.7 | C4B—C3B—H3BA | 119.8 |
C4A—C3A—H3AA | 119.7 | C8B—C3B—H3BA | 119.8 |
C5A—C4A—C3A | 120.5 (4) | C5B—C4B—C3B | 120.2 (4) |
C5A—C4A—H4AA | 119.8 | C5B—C4B—H4BA | 119.9 |
C3A—C4A—H4AA | 119.8 | C3B—C4B—H4BA | 119.9 |
C4A—C5A—C6A | 120.0 (4) | C6B—C5B—C4B | 119.7 (4) |
C4A—C5A—H5AA | 120.0 | C6B—C5B—H5BA | 120.2 |
C6A—C5A—H5AA | 120.0 | C4B—C5B—H5BA | 120.2 |
C5A—C6A—C7A | 119.7 (4) | C5B—C6B—C7B | 120.5 (4) |
C5A—C6A—H6AA | 120.1 | C5B—C6B—H6BA | 119.7 |
C7A—C6A—H6AA | 120.1 | C7B—C6B—H6BA | 119.7 |
C8A—C7A—C6A | 120.8 (4) | C6B—C7B—C8B | 120.5 (4) |
C8A—C7A—H7AA | 119.6 | C6B—C7B—H7BA | 119.7 |
C6A—C7A—H7AA | 119.6 | C8B—C7B—H7BA | 119.7 |
C3A—C8A—C7A | 118.4 (3) | C3B—C8B—C7B | 118.5 (3) |
C3A—C8A—P1A | 122.5 (3) | C3B—C8B—P1B | 120.1 (3) |
C7A—C8A—P1A | 118.9 (3) | C7B—C8B—P1B | 121.1 (3) |
C10A—C9A—C14A | 121.4 (4) | C10B—C9B—C14B | 120.1 (4) |
C10A—C9A—H9AA | 119.3 | C10B—C9B—H9BA | 120.0 |
C14A—C9A—H9AA | 119.3 | C14B—C9B—H9BA | 120.0 |
C11A—C10A—C9A | 120.0 (4) | C11B—C10B—C9B | 120.3 (4) |
C11A—C10A—H10A | 120.0 | C11B—C10B—H10B | 119.8 |
C9A—C10A—H10A | 120.0 | C9B—C10B—H10B | 119.8 |
C12A—C11A—C10A | 119.7 (4) | C12B—C11B—C10B | 120.0 (4) |
C12A—C11A—H11A | 120.2 | C12B—C11B—H11B | 120.0 |
C10A—C11A—H11A | 120.2 | C10B—C11B—H11B | 120.0 |
C11A—C12A—C13A | 120.9 (4) | C11B—C12B—C13B | 119.9 (4) |
C11A—C12A—H12A | 119.6 | C11B—C12B—H12B | 120.1 |
C13A—C12A—H12A | 119.6 | C13B—C12B—H12B | 120.1 |
C12A—C13A—C14A | 120.3 (3) | C14B—C13B—C12B | 120.8 (4) |
C12A—C13A—H13A | 119.8 | C14B—C13B—H13B | 119.6 |
C14A—C13A—H13A | 119.8 | C12B—C13B—H13B | 119.6 |
C9A—C14A—C13A | 117.6 (3) | C13B—C14B—C9B | 118.9 (3) |
C9A—C14A—P1A | 117.2 (3) | C13B—C14B—P1B | 121.5 (3) |
C13A—C14A—P1A | 124.9 (3) | C9B—C14B—P1B | 119.0 (3) |
N2A—C15A—C16A | 108.2 (3) | N2B—C15B—C16B | 109.1 (3) |
N2A—C15A—H15A | 110.1 | N2B—C15B—H15C | 109.9 |
C16A—C15A—H15A | 110.1 | C16B—C15B—H15C | 109.9 |
N2A—C15A—H15B | 110.1 | N2B—C15B—H15D | 109.9 |
C16A—C15A—H15B | 110.1 | C16B—C15B—H15D | 109.9 |
H15A—C15A—H15B | 108.4 | H15C—C15B—H15D | 108.3 |
C15A—C16A—P2A | 109.1 (2) | C15B—C16B—P2B | 108.2 (2) |
C15A—C16A—H16A | 109.9 | C15B—C16B—H16C | 110.1 |
P2A—C16A—H16A | 109.9 | P2B—C16B—H16C | 110.1 |
C15A—C16A—H16B | 109.9 | C15B—C16B—H16D | 110.1 |
P2A—C16A—H16B | 109.9 | P2B—C16B—H16D | 110.1 |
H16A—C16A—H16B | 108.3 | H16C—C16B—H16D | 108.4 |
C22A—C17A—C18A | 120.5 (4) | C18B—C17B—C22B | 121.0 (4) |
C22A—C17A—H17A | 119.8 | C18B—C17B—H17B | 119.5 |
C18A—C17A—H17A | 119.8 | C22B—C17B—H17B | 119.5 |
C19A—C18A—C17A | 120.3 (4) | C19B—C18B—C17B | 120.5 (4) |
C19A—C18A—H18A | 119.8 | C19B—C18B—H18B | 119.8 |
C17A—C18A—H18A | 119.8 | C17B—C18B—H18B | 119.8 |
C18A—C19A—C20A | 119.9 (4) | C18B—C19B—C20B | 119.6 (4) |
C18A—C19A—H19A | 120.0 | C18B—C19B—H19B | 120.2 |
C20A—C19A—H19A | 120.0 | C20B—C19B—H19B | 120.2 |
C19A—C20A—C21A | 120.6 (4) | C21B—C20B—C19B | 120.3 (4) |
C19A—C20A—H20A | 119.7 | C21B—C20B—H20B | 119.9 |
C21A—C20A—H20A | 119.7 | C19B—C20B—H20B | 119.9 |
C20A—C21A—C22A | 120.3 (4) | C20B—C21B—C22B | 121.3 (4) |
C20A—C21A—H21A | 119.9 | C20B—C21B—H21B | 119.3 |
C22A—C21A—H21A | 119.9 | C22B—C21B—H21B | 119.3 |
C17A—C22A—C21A | 118.4 (3) | C17B—C22B—C21B | 117.4 (3) |
C17A—C22A—P2A | 121.1 (3) | C17B—C22B—P2B | 122.5 (3) |
C21A—C22A—P2A | 120.5 (3) | C21B—C22B—P2B | 120.2 (3) |
C28A—C23A—C24A | 120.3 (4) | C24B—C23B—C28B | 120.9 (4) |
C28A—C23A—H23A | 119.9 | C24B—C23B—H23B | 119.5 |
C24A—C23A—H23A | 119.9 | C28B—C23B—H23B | 119.5 |
C25A—C24A—C23A | 120.3 (4) | C25B—C24B—C23B | 119.9 (4) |
C25A—C24A—H24A | 119.8 | C25B—C24B—H24B | 120.1 |
C23A—C24A—H24A | 119.8 | C23B—C24B—H24B | 120.1 |
C26A—C25A—C24A | 119.5 (4) | C26B—C25B—C24B | 120.4 (4) |
C26A—C25A—H25A | 120.3 | C26B—C25B—H25B | 119.8 |
C24A—C25A—H25A | 120.3 | C24B—C25B—H25B | 119.8 |
C25A—C26A—C27A | 120.9 (4) | C25B—C26B—C27B | 120.0 (4) |
C25A—C26A—H26A | 119.6 | C25B—C26B—H26B | 120.0 |
C27A—C26A—H26A | 119.6 | C27B—C26B—H26B | 120.0 |
C28A—C27A—C26A | 120.2 (3) | C28B—C27B—C26B | 120.6 (4) |
C28A—C27A—H27A | 119.9 | C28B—C27B—H27B | 119.7 |
C26A—C27A—H27A | 119.9 | C26B—C27B—H27B | 119.7 |
C27A—C28A—C23A | 118.9 (3) | C27B—C28B—C23B | 118.1 (3) |
C27A—C28A—P2A | 119.6 (3) | C27B—C28B—P2B | 122.6 (3) |
C23A—C28A—P2A | 121.4 (3) | C23B—C28B—P2B | 119.1 (3) |
C34A—C29A—C30A | 120.2 (4) | C34B—C29B—C30B | 120.6 (4) |
C34A—C29A—H29A | 119.9 | C34B—C29B—H29B | 119.7 |
C30A—C29A—H29A | 119.9 | C30B—C29B—H29B | 119.7 |
C31A—C30A—C29A | 120.1 (4) | C31B—C30B—C29B | 120.3 (4) |
C31A—C30A—H30A | 120.0 | C31B—C30B—H30B | 119.9 |
C29A—C30A—H30A | 120.0 | C29B—C30B—H30B | 119.9 |
C32A—C31A—C30A | 119.9 (4) | C32B—C31B—C30B | 119.9 (4) |
C32A—C31A—H31A | 120.1 | C32B—C31B—H31B | 120.0 |
C30A—C31A—H31A | 120.1 | C30B—C31B—H31B | 120.0 |
C31A—C32A—C33A | 120.5 (4) | C31B—C32B—C33B | 120.1 (4) |
C31A—C32A—H32A | 119.7 | C31B—C32B—H32B | 120.0 |
C33A—C32A—H32A | 119.7 | C33B—C32B—H32B | 120.0 |
C32A—C33A—C34A | 120.7 (4) | C34B—C33B—C32B | 120.6 (4) |
C32A—C33A—H33A | 119.6 | C34B—C33B—H33B | 119.7 |
C34A—C33A—H33A | 119.6 | C32B—C33B—H33B | 119.7 |
C29A—C34A—C33A | 118.6 (3) | C29B—C34B—C33B | 118.6 (3) |
C29A—C34A—P3A | 116.8 (3) | C29B—C34B—P3B | 116.3 (3) |
C33A—C34A—P3A | 124.1 (3) | C33B—C34B—P3B | 124.5 (3) |
C36A—C35A—C40A | 120.6 (3) | C36B—C35B—C40B | 120.7 (3) |
C36A—C35A—H35A | 119.7 | C36B—C35B—H35B | 119.6 |
C40A—C35A—H35A | 119.7 | C40B—C35B—H35B | 119.6 |
C35A—C36A—C37A | 119.6 (3) | C37B—C36B—C35B | 120.0 (4) |
C35A—C36A—H36A | 120.2 | C37B—C36B—H36B | 120.0 |
C37A—C36A—H36A | 120.2 | C35B—C36B—H36B | 120.0 |
C38A—C37A—C36A | 120.6 (3) | C36B—C37B—C38B | 119.9 (4) |
C38A—C37A—H37A | 119.7 | C36B—C37B—H37B | 120.1 |
C36A—C37A—H37A | 119.7 | C38B—C37B—H37B | 120.1 |
C37A—C38A—C39A | 119.7 (3) | C37B—C38B—C39B | 120.1 (4) |
C37A—C38A—H38A | 120.1 | C37B—C38B—H38B | 119.9 |
C39A—C38A—H38A | 120.1 | C39B—C38B—H38B | 119.9 |
C40A—C39A—C38A | 120.5 (3) | C40B—C39B—C38B | 120.5 (3) |
C40A—C39A—H39A | 119.8 | C40B—C39B—H39B | 119.8 |
C38A—C39A—H39A | 119.8 | C38B—C39B—H39B | 119.8 |
C39A—C40A—C35A | 119.0 (3) | C39B—C40B—C35B | 118.8 (3) |
C39A—C40A—P3A | 121.0 (3) | C39B—C40B—P3B | 121.7 (3) |
C35A—C40A—P3A | 119.7 (3) | C35B—C40B—P3B | 119.2 (3) |
C42A—C41A—C46A | 120.8 (4) | C42B—C41B—C46B | 121.0 (4) |
C42A—C41A—H41A | 119.6 | C42B—C41B—H41B | 119.5 |
C46A—C41A—H41A | 119.6 | C46B—C41B—H41B | 119.5 |
C41A—C42A—C43A | 119.9 (4) | C41B—C42B—C43B | 119.8 (4) |
C41A—C42A—H42A | 120.0 | C41B—C42B—H42B | 120.1 |
C43A—C42A—H42A | 120.0 | C43B—C42B—H42B | 120.1 |
C44A—C43A—C42A | 120.7 (4) | C44B—C43B—C42B | 119.9 (4) |
C44A—C43A—H43A | 119.6 | C44B—C43B—H43B | 120.0 |
C42A—C43A—H43A | 119.6 | C42B—C43B—H43B | 120.0 |
C43A—C44A—C45A | 119.3 (4) | C43B—C44B—C45B | 119.7 (4) |
C43A—C44A—H44A | 120.3 | C43B—C44B—H44B | 120.1 |
C45A—C44A—H44A | 120.3 | C45B—C44B—H44B | 120.1 |
C44A—C45A—C46A | 121.7 (4) | C44B—C45B—C46B | 121.5 (4) |
C44A—C45A—H45A | 119.1 | C44B—C45B—H45B | 119.2 |
C46A—C45A—H45A | 119.1 | C46B—C45B—H45B | 119.2 |
C45A—C46A—C41A | 117.5 (3) | C45B—C46B—C41B | 117.9 (3) |
C45A—C46A—P3A | 123.2 (3) | C45B—C46B—P3B | 122.7 (3) |
C41A—C46A—P3A | 119.1 (3) | C41B—C46B—P3B | 119.1 (3) |
C52A—C47A—C48A | 119.1 (5) | C48B—C47B—C52B | 118.6 (7) |
C52A—C47A—H47A | 120.4 | C48B—C47B—H47B | 120.7 |
C48A—C47A—H47A | 120.4 | C52B—C47B—H47B | 120.7 |
C49A—C48A—C47A | 120.7 (6) | C49B—C48B—C47B | 121.7 (7) |
C49A—C48A—H48A | 119.7 | C49B—C48B—H48B | 119.1 |
C47A—C48A—H48A | 119.7 | C47B—C48B—H48B | 119.1 |
C48A—C49A—C50A | 119.6 (6) | C50B—C49B—C48B | 116.3 (9) |
C48A—C49A—H49A | 120.2 | C50B—C49B—H49B | 121.9 |
C50A—C49A—H49A | 120.2 | C48B—C49B—H49B | 121.9 |
C51A—C50A—C49A | 119.5 (6) | C49B—C50B—C51B | 124.9 (9) |
C51A—C50A—H50A | 120.2 | C49B—C50B—H50B | 117.5 |
C49A—C50A—H50A | 120.2 | C51B—C50B—H50B | 117.5 |
C50A—C51A—C52A | 122.1 (6) | C52B—C51B—C50B | 118.2 (9) |
C50A—C51A—H51A | 119.0 | C52B—C51B—H51B | 120.9 |
C52A—C51A—H51A | 119.0 | C50B—C51B—H51B | 120.9 |
C47A—C52A—C51A | 119.1 (6) | C51B—C52B—C47B | 120.1 (8) |
C47A—C52A—C53A | 120.6 (6) | C51B—C52B—C53B | 119.4 (9) |
C51A—C52A—C53A | 120.3 (6) | C47B—C52B—C53B | 120.5 (9) |
C52A—C53A—H53A | 109.5 | C52B—C53B—H53D | 109.5 |
C52A—C53A—H53B | 109.5 | C52B—C53B—H53E | 109.5 |
H53A—C53A—H53B | 109.5 | H53D—C53B—H53E | 109.5 |
C52A—C53A—H53C | 109.5 | C52B—C53B—H53F | 109.5 |
H53A—C53A—H53C | 109.5 | H53D—C53B—H53F | 109.5 |
H53B—C53A—H53C | 109.5 | H53E—C53B—H53F | 109.5 |
Ru1A—N1A—C1A—C2A | −49.0 (3) | Ru1B—N1B—C1B—C2B | −53.0 (3) |
N1A—C1A—C2A—P1A | 60.4 (3) | N1B—C1B—C2B—P1B | 61.0 (3) |
C8A—P1A—C2A—C1A | −165.5 (2) | C8B—P1B—C2B—C1B | −161.7 (2) |
C14A—P1A—C2A—C1A | 91.2 (2) | C14B—P1B—C2B—C1B | 92.2 (3) |
Ru1A—P1A—C2A—C1A | −43.2 (2) | Ru1B—P1B—C2B—C1B | −40.7 (2) |
C8A—C3A—C4A—C5A | 0.7 (6) | C8B—C3B—C4B—C5B | −0.3 (6) |
C3A—C4A—C5A—C6A | 0.4 (7) | C3B—C4B—C5B—C6B | −1.4 (7) |
C4A—C5A—C6A—C7A | −0.8 (6) | C4B—C5B—C6B—C7B | 1.3 (7) |
C5A—C6A—C7A—C8A | 0.2 (6) | C5B—C6B—C7B—C8B | 0.5 (6) |
C4A—C3A—C8A—C7A | −1.3 (5) | C4B—C3B—C8B—C7B | 2.1 (5) |
C4A—C3A—C8A—P1A | 174.2 (3) | C4B—C3B—C8B—P1B | −171.6 (3) |
C6A—C7A—C8A—C3A | 0.9 (5) | C6B—C7B—C8B—C3B | −2.2 (6) |
C6A—C7A—C8A—P1A | −174.8 (3) | C6B—C7B—C8B—P1B | 171.5 (3) |
C14A—P1A—C8A—C3A | 138.6 (3) | C2B—P1B—C8B—C3B | −150.4 (3) |
C2A—P1A—C8A—C3A | 36.7 (3) | C14B—P1B—C8B—C3B | −47.5 (3) |
Ru1A—P1A—C8A—C3A | −74.0 (3) | Ru1B—P1B—C8B—C3B | 99.6 (3) |
C14A—P1A—C8A—C7A | −45.9 (3) | C2B—P1B—C8B—C7B | 36.0 (3) |
C2A—P1A—C8A—C7A | −147.8 (3) | C14B—P1B—C8B—C7B | 139.0 (3) |
Ru1A—P1A—C8A—C7A | 101.5 (3) | Ru1B—P1B—C8B—C7B | −74.0 (3) |
C14A—C9A—C10A—C11A | −2.0 (6) | C14B—C9B—C10B—C11B | −1.3 (6) |
C9A—C10A—C11A—C12A | 1.5 (6) | C9B—C10B—C11B—C12B | 0.5 (6) |
C10A—C11A—C12A—C13A | 0.3 (6) | C10B—C11B—C12B—C13B | 1.0 (6) |
C11A—C12A—C13A—C14A | −1.7 (5) | C11B—C12B—C13B—C14B | −1.6 (6) |
C10A—C9A—C14A—C13A | 0.6 (5) | C12B—C13B—C14B—C9B | 0.7 (5) |
C10A—C9A—C14A—P1A | −174.4 (3) | C12B—C13B—C14B—P1B | 172.2 (3) |
C12A—C13A—C14A—C9A | 1.2 (5) | C10B—C9B—C14B—C13B | 0.7 (6) |
C12A—C13A—C14A—P1A | 175.7 (3) | C10B—C9B—C14B—P1B | −171.0 (3) |
C8A—P1A—C14A—C9A | −48.1 (3) | C8B—P1B—C14B—C13B | 150.6 (3) |
C2A—P1A—C14A—C9A | 60.1 (3) | C2B—P1B—C14B—C13B | −101.6 (3) |
Ru1A—P1A—C14A—C9A | 171.4 (2) | Ru1B—P1B—C14B—C13B | 9.7 (4) |
C8A—P1A—C14A—C13A | 137.4 (3) | C8B—P1B—C14B—C9B | −38.0 (3) |
C2A—P1A—C14A—C13A | −114.4 (3) | C2B—P1B—C14B—C9B | 69.8 (3) |
Ru1A—P1A—C14A—C13A | −3.1 (4) | Ru1B—P1B—C14B—C9B | −178.9 (2) |
Ru1A—N2A—C15A—C16A | −46.1 (4) | Ru1B—N2B—C15B—C16B | −44.6 (4) |
N2A—C15A—C16A—P2A | 53.0 (3) | N2B—C15B—C16B—P2B | 52.6 (3) |
C28A—P2A—C16A—C15A | −157.4 (2) | C22B—P2B—C16B—C15B | 98.0 (3) |
C22A—P2A—C16A—C15A | 99.2 (3) | C28B—P2B—C16B—C15B | −160.1 (2) |
Ru1A—P2A—C16A—C15A | −36.6 (3) | Ru1B—P2B—C16B—C15B | −37.1 (2) |
C22A—C17A—C18A—C19A | −0.3 (6) | C22B—C17B—C18B—C19B | −0.9 (6) |
C17A—C18A—C19A—C20A | 0.2 (6) | C17B—C18B—C19B—C20B | 0.3 (6) |
C18A—C19A—C20A—C21A | −0.3 (6) | C18B—C19B—C20B—C21B | −0.1 (6) |
C19A—C20A—C21A—C22A | 0.5 (6) | C19B—C20B—C21B—C22B | 0.4 (6) |
C18A—C17A—C22A—C21A | 0.4 (5) | C18B—C17B—C22B—C21B | 1.1 (5) |
C18A—C17A—C22A—P2A | −179.3 (3) | C18B—C17B—C22B—P2B | −179.1 (3) |
C20A—C21A—C22A—C17A | −0.5 (5) | C20B—C21B—C22B—C17B | −0.9 (6) |
C20A—C21A—C22A—P2A | 179.2 (3) | C20B—C21B—C22B—P2B | 179.4 (3) |
C28A—P2A—C22A—C17A | −140.1 (3) | C28B—P2B—C22B—C17B | −137.3 (3) |
C16A—P2A—C22A—C17A | −34.2 (3) | C16B—P2B—C22B—C17B | −32.1 (3) |
Ru1A—P2A—C22A—C17A | 81.4 (3) | Ru1B—P2B—C22B—C17B | 83.2 (3) |
C28A—P2A—C22A—C21A | 40.2 (3) | C28B—P2B—C22B—C21B | 42.5 (3) |
C16A—P2A—C22A—C21A | 146.1 (3) | C16B—P2B—C22B—C21B | 147.7 (3) |
Ru1A—P2A—C22A—C21A | −98.4 (3) | Ru1B—P2B—C22B—C21B | −97.0 (3) |
C28A—C23A—C24A—C25A | −0.7 (8) | C28B—C23B—C24B—C25B | −1.3 (6) |
C23A—C24A—C25A—C26A | 1.2 (8) | C23B—C24B—C25B—C26B | 1.2 (6) |
C24A—C25A—C26A—C27A | −0.4 (7) | C24B—C25B—C26B—C27B | 0.0 (6) |
C25A—C26A—C27A—C28A | −0.9 (6) | C25B—C26B—C27B—C28B | −1.1 (6) |
C26A—C27A—C28A—C23A | 1.4 (6) | C26B—C27B—C28B—C23B | 1.1 (6) |
C26A—C27A—C28A—P2A | 179.0 (3) | C26B—C27B—C28B—P2B | 177.7 (3) |
C24A—C23A—C28A—C27A | −0.6 (6) | C24B—C23B—C28B—C27B | 0.1 (6) |
C24A—C23A—C28A—P2A | −178.2 (4) | C24B—C23B—C28B—P2B | −176.6 (3) |
C22A—P2A—C28A—C27A | −98.2 (3) | C22B—P2B—C28B—C27B | −114.9 (3) |
C16A—P2A—C28A—C27A | 156.0 (3) | C16B—P2B—C28B—C27B | 140.1 (3) |
Ru1A—P2A—C28A—C27A | 47.4 (3) | Ru1B—P2B—C28B—C27B | 30.5 (3) |
C22A—P2A—C28A—C23A | 79.4 (4) | C22B—P2B—C28B—C23B | 61.7 (3) |
C16A—P2A—C28A—C23A | −26.4 (4) | C16B—P2B—C28B—C23B | −43.4 (3) |
Ru1A—P2A—C28A—C23A | −135.0 (3) | Ru1B—P2B—C28B—C23B | −152.9 (2) |
C34A—C29A—C30A—C31A | 0.2 (6) | C34B—C29B—C30B—C31B | 1.9 (6) |
C29A—C30A—C31A—C32A | −0.7 (7) | C29B—C30B—C31B—C32B | −0.4 (6) |
C30A—C31A—C32A—C33A | 0.7 (7) | C30B—C31B—C32B—C33B | −1.3 (6) |
C31A—C32A—C33A—C34A | −0.2 (6) | C31B—C32B—C33B—C34B | 1.5 (6) |
C30A—C29A—C34A—C33A | 0.3 (6) | C30B—C29B—C34B—C33B | −1.7 (5) |
C30A—C29A—C34A—P3A | −172.0 (3) | C30B—C29B—C34B—P3B | −172.8 (3) |
C32A—C33A—C34A—C29A | −0.3 (6) | C32B—C33B—C34B—C29B | 0.0 (5) |
C32A—C33A—C34A—P3A | 171.4 (3) | C32B—C33B—C34B—P3B | 170.3 (3) |
C46A—P3A—C34A—C29A | 178.0 (3) | C46B—P3B—C34B—C29B | 179.7 (3) |
C40A—P3A—C34A—C29A | 72.1 (3) | C40B—P3B—C34B—C29B | 73.9 (3) |
Ru1A—P3A—C34A—C29A | −55.6 (3) | Ru1B—P3B—C34B—C29B | −53.8 (3) |
C46A—P3A—C34A—C33A | 6.1 (3) | C46B—P3B—C34B—C33B | 9.1 (3) |
C40A—P3A—C34A—C33A | −99.7 (3) | C40B—P3B—C34B—C33B | −96.7 (3) |
Ru1A—P3A—C34A—C33A | 132.6 (3) | Ru1B—P3B—C34B—C33B | 135.6 (3) |
C40A—C35A—C36A—C37A | −0.8 (5) | C40B—C35B—C36B—C37B | −0.8 (6) |
C35A—C36A—C37A—C38A | 0.0 (6) | C35B—C36B—C37B—C38B | 0.6 (6) |
C36A—C37A—C38A—C39A | 1.0 (6) | C36B—C37B—C38B—C39B | 0.7 (6) |
C37A—C38A—C39A—C40A | −1.1 (5) | C37B—C38B—C39B—C40B | −1.8 (6) |
C38A—C39A—C40A—C35A | 0.2 (5) | C38B—C39B—C40B—C35B | 1.6 (5) |
C38A—C39A—C40A—P3A | 173.0 (3) | C38B—C39B—C40B—P3B | 174.2 (3) |
C36A—C35A—C40A—C39A | 0.7 (5) | C36B—C35B—C40B—C39B | −0.3 (5) |
C36A—C35A—C40A—P3A | −172.1 (3) | C36B—C35B—C40B—P3B | −173.1 (3) |
C46A—P3A—C40A—C39A | 129.5 (3) | C46B—P3B—C40B—C39B | 128.2 (3) |
C34A—P3A—C40A—C39A | −127.5 (3) | C34B—P3B—C40B—C39B | −127.9 (3) |
Ru1A—P3A—C40A—C39A | 0.8 (3) | Ru1B—P3B—C40B—C39B | −0.6 (3) |
C46A—P3A—C40A—C35A | −57.8 (3) | C46B—P3B—C40B—C35B | −59.3 (3) |
C34A—P3A—C40A—C35A | 45.1 (3) | C34B—P3B—C40B—C35B | 44.7 (3) |
Ru1A—P3A—C40A—C35A | 173.5 (2) | Ru1B—P3B—C40B—C35B | 171.9 (2) |
C46A—C41A—C42A—C43A | −0.7 (6) | C46B—C41B—C42B—C43B | 0.5 (6) |
C41A—C42A—C43A—C44A | 1.2 (6) | C41B—C42B—C43B—C44B | 1.7 (6) |
C42A—C43A—C44A—C45A | −0.5 (6) | C42B—C43B—C44B—C45B | −2.0 (6) |
C43A—C44A—C45A—C46A | −0.6 (6) | C43B—C44B—C45B—C46B | 0.1 (6) |
C44A—C45A—C46A—C41A | 1.1 (5) | C44B—C45B—C46B—C41B | 2.0 (5) |
C44A—C45A—C46A—P3A | −173.3 (3) | C44B—C45B—C46B—P3B | −171.6 (3) |
C42A—C41A—C46A—C45A | −0.4 (5) | C42B—C41B—C46B—C45B | −2.3 (5) |
C42A—C41A—C46A—P3A | 174.2 (3) | C42B—C41B—C46B—P3B | 171.6 (3) |
C40A—P3A—C46A—C45A | −23.9 (3) | C40B—P3B—C46B—C45B | −23.8 (3) |
C34A—P3A—C46A—C45A | −122.0 (3) | C34B—P3B—C46B—C45B | −122.0 (3) |
Ru1A—P3A—C46A—C45A | 107.8 (3) | Ru1B—P3B—C46B—C45B | 108.3 (3) |
C40A—P3A—C46A—C41A | 161.8 (3) | C40B—P3B—C46B—C41B | 162.7 (3) |
C34A—P3A—C46A—C41A | 63.7 (3) | C34B—P3B—C46B—C41B | 64.5 (3) |
Ru1A—P3A—C46A—C41A | −66.5 (3) | Ru1B—P3B—C46B—C41B | −65.2 (3) |
C52A—C47A—C48A—C49A | −0.3 (7) | C52B—C47B—C48B—C49B | −4.9 (10) |
C47A—C48A—C49A—C50A | 0.4 (8) | C47B—C48B—C49B—C50B | 4.1 (11) |
C48A—C49A—C50A—C51A | −0.8 (8) | C48B—C49B—C50B—C51B | −1.4 (15) |
C49A—C50A—C51A—C52A | 1.1 (8) | C49B—C50B—C51B—C52B | −0.4 (17) |
C48A—C47A—C52A—C51A | 0.6 (7) | C50B—C51B—C52B—C47B | −0.3 (14) |
C48A—C47A—C52A—C53A | −179.7 (5) | C50B—C51B—C52B—C53B | −179.0 (9) |
C50A—C51A—C52A—C47A | −1.0 (8) | C48B—C47B—C52B—C51B | 2.9 (11) |
C50A—C51A—C52A—C53A | 179.3 (5) | C48B—C47B—C52B—C53B | −178.5 (6) |
Experimental details
Crystal data | |
Chemical formula | [RuCl(C18H15P)(C14H16NP)2]Cl·C7H8 |
Mr | 984.87 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 200 |
a, b, c (Å) | 10.559 (2), 57.045 (9), 16.071 (3) |
β (°) | 90.521 (4) |
V (Å3) | 9680 (3) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 0.57 |
Crystal size (mm) | 0.30 × 0.22 × 0.14 |
Data collection | |
Diffractometer | Bruker APEXII area-detector diffractometer |
Absorption correction | Multi-scan (APEX2; Bruker, 2007) |
Tmin, Tmax | 0.848, 0.923 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 112581, 24020, 18351 |
Rint | 0.081 |
(sin θ/λ)max (Å−1) | 0.667 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.056, 0.129, 1.09 |
No. of reflections | 24020 |
No. of parameters | 1125 |
No. of restraints | 6 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.69, −0.47 |
Computer programs: SHELXS97 (Sheldrick, 2008), SHELXL2013 (Sheldrick, 2013), APEX2 (Bruker, 2007) and PLATON (Spek, 2009).
Ru1A—N2A | 2.150 (3) | Ru1B—N2B | 2.133 (3) |
Ru1A—N1A | 2.197 (3) | Ru1B—N1B | 2.207 (3) |
Ru1A—P3A | 2.3049 (9) | Ru1B—P3B | 2.3116 (9) |
Ru1A—P1A | 2.3672 (9) | Ru1B—P1B | 2.3863 (9) |
Ru1A—P2A | 2.4043 (10) | Ru1B—P2B | 2.3885 (9) |
Ru1A—Cl1A | 2.4315 (9) | Ru1B—Cl1B | 2.4439 (9) |
N2A—Ru1A—N1A | 87.40 (12) | N2B—Ru1B—N1B | 87.14 (12) |
N2A—Ru1A—P3A | 94.90 (9) | N2B—Ru1B—P3B | 94.27 (9) |
N1A—Ru1A—P3A | 177.32 (8) | N1B—Ru1B—P3B | 176.67 (8) |
N2A—Ru1A—P1A | 87.26 (8) | N2B—Ru1B—P1B | 87.09 (8) |
N1A—Ru1A—P1A | 80.99 (8) | N1B—Ru1B—P1B | 80.40 (8) |
P3A—Ru1A—P1A | 97.73 (3) | P3B—Ru1B—P1B | 96.65 (3) |
N2A—Ru1A—P2A | 80.93 (8) | N2B—Ru1B—P2B | 81.22 (8) |
N1A—Ru1A—P2A | 83.53 (8) | N1B—Ru1B—P2B | 85.20 (8) |
P3A—Ru1A—P2A | 98.17 (3) | P3B—Ru1B—P2B | 97.98 (3) |
P1A—Ru1A—P2A | 160.91 (3) | P1B—Ru1B—P2B | 161.87 (3) |
N2A—Ru1A—Cl1A | 172.04 (9) | N2B—Ru1B—Cl1B | 171.33 (9) |
N1A—Ru1A—Cl1A | 84.64 (8) | N1B—Ru1B—Cl1B | 84.69 (8) |
P3A—Ru1A—Cl1A | 93.07 (3) | P3B—Ru1B—Cl1B | 94.04 (3) |
P1A—Ru1A—Cl1A | 91.77 (3) | P1B—Ru1B—Cl1B | 94.41 (3) |
P2A—Ru1A—Cl1A | 97.85 (3) | P2B—Ru1B—Cl1B | 95.17 (3) |