Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806041146/bt2201sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806041146/bt2201Isup2.hkl |
CCDC reference: 627354
Data collection: EXPOSE in IPDS Software (Stoe & Cie, 2000); cell refinement: CELL in IPDS Software; data reduction: INTEGRATE in IPDS Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-32 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
[Ru2(C12H18)2(C6H5OS)H(C12H10P)](BF4) | F(000) = 1888 |
Mr = 924.82 | Dx = 1.539 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 8000 reflections |
a = 11.2081 (7) Å | θ = 2.3–25.9° |
b = 15.0744 (11) Å | µ = 0.90 mm−1 |
c = 23.6220 (16) Å | T = 173 K |
β = 90.315 (8)° | Block, red |
V = 3991.0 (5) Å3 | 0.50 × 0.15 × 0.10 mm |
Z = 4 |
Stoe IPDS diffractometer | 4812 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.077 |
Graphite monochromator | θmax = 25.9°, θmin = 2.0° |
Detector resolution: 0.81Å pixels mm-1 | h = −13→13 |
φ oscillation scans | k = −18→18 |
30321 measured reflections | l = −28→28 |
7664 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)] = 0.032 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.062 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.81 | w = 1/[σ2(Fo2) + (0.0231P)2] where P = (Fo2 + 2Fc2)/3 |
7664 reflections | (Δ/σ)max = 0.001 |
486 parameters | Δρmax = 0.55 e Å−3 |
0 restraints | Δρmin = −0.77 e Å−3 |
Experimental. A crystal was mounted at 173 K on a Stoe Image Plate Diffraction System (Stoe & Cie, 2000) using Mo Kα graphite monochromated radiation. Image plate distance 70 mm, φ oscillation scans 0 - 200°, step Δφ = 1.0°, 3 minutes per frame. Silica gel (type G) used for preparative thin-layer chromatography was purchased from Macherey Nagel GmbH. Deuterated NMR solvent was purchased from Cambridge Isotope Laboratories Inc. NMR spectra were recorded using a Bruker AMX-400, and ESI mass spectrum was recorded at the University of Fribourg by Professor Titus Jenny. Microanalysis was carried out by the Laboratory of Pharmaceutical Chemistry, University of Geneva. 1H NMR (400?MHz, [D6] acetone, 25°C): 8.62 (s, 1H, OH), 7.53 (m, 6H, P—Ph), 7.44 (br, 4H, H—Ar), 7.03 (m, 4H, P—Ph), 1.96 (s, 36H, C6(CH3)6), -14.08 (d, 2 J(H,P) = 35 Hz, 1H, hydride). 13C{1H} NMR (100?MHz, [D6] acetone, 25°C): 157.92 (C—Ar), 138.53 (C—Ar), 138.21 (C—Ar), 134.96 (C—Ar), 129.98 (P—Ph), 129.77 (P—Ph), 129.21 (P—Ph), 129.05 (P—Ph), 128.55 (P—Ph), 128.43 (P—Ph), 128.25 (P—Ph), 128.16 (P—Ph), 100.35 (C6(CH3)6), 16.43 (C6(CH3)6. 31P{1H} NMR (160 MHz, [D6] acetone, 25°C): 99.75 (d, 2 J(H,P) = 35?Hz) MS (ESI): m/z: 839 [M+2H]+ |
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 | ||
C1 | 0.0380 (3) | 0.2792 (2) | 0.03127 (14) | 0.0256 (8) | |
C2 | −0.0776 (3) | 0.3087 (2) | 0.02101 (14) | 0.0305 (8) | |
H2A | −0.1137 | 0.3488 | 0.0468 | 0.037* | |
C3 | −0.1417 (4) | 0.2805 (2) | −0.02647 (16) | 0.0397 (9) | |
H3A | −0.2206 | 0.3013 | −0.0329 | 0.048* | |
C4 | −0.0893 (4) | 0.2216 (2) | −0.06448 (16) | 0.0418 (10) | |
H4A | −0.1315 | 0.2033 | −0.0974 | 0.050* | |
C5 | 0.0246 (4) | 0.1901 (2) | −0.05380 (15) | 0.0385 (9) | |
H5A | 0.0602 | 0.1492 | −0.0792 | 0.046* | |
C6 | 0.0865 (3) | 0.2180 (2) | −0.00644 (15) | 0.0333 (9) | |
H6A | 0.1641 | 0.1950 | 0.0007 | 0.040* | |
C7 | 0.0423 (3) | 0.4070 (2) | 0.11956 (14) | 0.0246 (8) | |
C8 | −0.0127 (3) | 0.4053 (2) | 0.17199 (14) | 0.0294 (8) | |
H8A | −0.0032 | 0.3550 | 0.1958 | 0.035* | |
C9 | −0.0823 (3) | 0.4768 (2) | 0.19040 (16) | 0.0367 (9) | |
H9A | −0.1202 | 0.4746 | 0.2262 | 0.044* | |
C10 | −0.0954 (3) | 0.5504 (2) | 0.15641 (16) | 0.0373 (9) | |
H10A | −0.1438 | 0.5985 | 0.1685 | 0.045* | |
C11 | −0.0378 (3) | 0.5545 (2) | 0.10438 (16) | 0.0338 (9) | |
H11A | −0.0448 | 0.6061 | 0.0815 | 0.041* | |
C12 | 0.0294 (3) | 0.4834 (2) | 0.08612 (15) | 0.0300 (8) | |
H12A | 0.0675 | 0.4863 | 0.0504 | 0.036* | |
C13 | 0.2461 (3) | 0.0646 (2) | 0.18680 (17) | 0.0366 (10) | |
C14 | 0.1729 (4) | 0.0606 (2) | 0.13630 (17) | 0.0389 (10) | |
C15 | 0.0542 (4) | 0.0944 (2) | 0.13722 (18) | 0.0403 (10) | |
C16 | 0.0146 (3) | 0.1445 (2) | 0.18532 (18) | 0.0385 (10) | |
C17 | 0.0914 (3) | 0.1580 (2) | 0.23270 (17) | 0.0367 (10) | |
C18 | 0.2058 (3) | 0.1115 (2) | 0.23391 (17) | 0.0381 (10) | |
C19 | 0.3613 (4) | 0.0123 (3) | 0.1891 (2) | 0.0555 (12) | |
H19A | 0.4019 | 0.0168 | 0.1525 | 0.067* | |
H19B | 0.3436 | −0.0501 | 0.1971 | 0.067* | |
H19C | 0.4129 | 0.0363 | 0.2190 | 0.067* | |
C20 | 0.2203 (4) | 0.0133 (3) | 0.08435 (19) | 0.0604 (13) | |
H20A | 0.2042 | −0.0504 | 0.0875 | 0.072* | |
H20B | 0.3066 | 0.0230 | 0.0816 | 0.072* | |
H20C | 0.1809 | 0.0369 | 0.0504 | 0.072* | |
C21 | −0.0323 (4) | 0.0771 (3) | 0.0892 (2) | 0.0595 (13) | |
H21A | −0.0920 | 0.0336 | 0.1012 | 0.071* | |
H21B | 0.0112 | 0.0538 | 0.0565 | 0.071* | |
H21C | −0.0721 | 0.1326 | 0.0786 | 0.071* | |
C22 | −0.1121 (3) | 0.1799 (3) | 0.1844 (2) | 0.0562 (12) | |
H22A | −0.1683 | 0.1303 | 0.1819 | 0.067* | |
H22B | −0.1228 | 0.2189 | 0.1515 | 0.067* | |
H22C | −0.1269 | 0.2136 | 0.2191 | 0.067* | |
C23 | 0.0542 (4) | 0.2123 (3) | 0.28293 (17) | 0.0560 (12) | |
H23A | 0.0324 | 0.1728 | 0.3141 | 0.067* | |
H23B | −0.0147 | 0.2491 | 0.2726 | 0.067* | |
H23C | 0.1204 | 0.2506 | 0.2948 | 0.067* | |
C24 | 0.2814 (4) | 0.1149 (3) | 0.28710 (17) | 0.0525 (12) | |
H24A | 0.3640 | 0.1289 | 0.2771 | 0.063* | |
H24B | 0.2788 | 0.0571 | 0.3061 | 0.063* | |
H24C | 0.2505 | 0.1607 | 0.3125 | 0.063* | |
C25 | 0.3701 (3) | 0.4179 (2) | 0.02331 (16) | 0.0344 (9) | |
C26 | 0.4397 (3) | 0.4360 (2) | 0.07280 (16) | 0.0364 (10) | |
C27 | 0.5276 (3) | 0.3714 (2) | 0.09191 (14) | 0.0321 (9) | |
C28 | 0.5292 (3) | 0.2872 (2) | 0.06679 (15) | 0.0296 (8) | |
C29 | 0.4504 (3) | 0.2675 (2) | 0.02010 (15) | 0.0317 (9) | |
C30 | 0.3806 (3) | 0.3340 (2) | −0.00415 (14) | 0.0317 (9) | |
C31 | 0.2904 (4) | 0.4889 (3) | −0.0021 (2) | 0.0645 (15) | |
H31A | 0.3353 | 0.5227 | −0.0303 | 0.077* | |
H31B | 0.2634 | 0.5290 | 0.0279 | 0.077* | |
H31C | 0.2212 | 0.4610 | −0.0202 | 0.077* | |
C32 | 0.4277 (5) | 0.5246 (3) | 0.1026 (2) | 0.0692 (16) | |
H32A | 0.3439 | 0.5432 | 0.1019 | 0.083* | |
H32B | 0.4764 | 0.5690 | 0.0831 | 0.083* | |
H32C | 0.4548 | 0.5188 | 0.1419 | 0.083* | |
C33 | 0.6159 (4) | 0.3959 (3) | 0.13750 (17) | 0.0585 (13) | |
H33A | 0.5774 | 0.3919 | 0.1746 | 0.070* | |
H33B | 0.6439 | 0.4567 | 0.1313 | 0.070* | |
H33C | 0.6839 | 0.3551 | 0.1363 | 0.070* | |
C34 | 0.6183 (4) | 0.2177 (3) | 0.08633 (18) | 0.0512 (12) | |
H34A | 0.6530 | 0.2357 | 0.1227 | 0.061* | |
H34B | 0.6818 | 0.2120 | 0.0582 | 0.061* | |
H34C | 0.5777 | 0.1606 | 0.0907 | 0.061* | |
C35 | 0.4564 (4) | 0.1756 (3) | −0.0058 (2) | 0.0587 (13) | |
H35A | 0.4770 | 0.1323 | 0.0236 | 0.070* | |
H35B | 0.5174 | 0.1747 | −0.0354 | 0.070* | |
H35C | 0.3787 | 0.1605 | −0.0224 | 0.070* | |
C36 | 0.3183 (4) | 0.3181 (3) | −0.06114 (15) | 0.0568 (12) | |
H36A | 0.2316 | 0.3182 | −0.0558 | 0.068* | |
H36B | 0.3432 | 0.2606 | −0.0764 | 0.068* | |
H36C | 0.3401 | 0.3653 | −0.0877 | 0.068* | |
C37 | 0.4151 (3) | 0.3095 (2) | 0.22549 (13) | 0.0248 (7) | |
C38 | 0.4571 (3) | 0.3711 (2) | 0.26483 (14) | 0.0315 (9) | |
H38A | 0.4120 | 0.4232 | 0.2723 | 0.038* | |
C39 | 0.5643 (4) | 0.3571 (2) | 0.29323 (15) | 0.0361 (9) | |
H39A | 0.5927 | 0.3998 | 0.3196 | 0.043* | |
C40 | 0.6297 (3) | 0.2808 (2) | 0.28301 (14) | 0.0321 (9) | |
C41 | 0.5884 (3) | 0.2191 (2) | 0.24393 (14) | 0.0258 (8) | |
H41A | 0.6330 | 0.1668 | 0.2369 | 0.031* | |
C42 | 0.4827 (3) | 0.2338 (2) | 0.21539 (14) | 0.0261 (8) | |
H42A | 0.4556 | 0.1916 | 0.1884 | 0.031* | |
B1 | 0.6456 (4) | −0.0424 (3) | 0.1282 (2) | 0.0408 (12) | |
F1 | 0.5695 (2) | −0.00741 (15) | 0.08863 (10) | 0.0636 (7) | |
F2 | 0.5903 (3) | −0.11263 (15) | 0.15546 (12) | 0.0736 (8) | |
F3 | 0.7463 (2) | −0.07786 (18) | 0.10303 (12) | 0.0739 (8) | |
F4 | 0.6779 (2) | 0.02026 (16) | 0.16774 (10) | 0.0656 (7) | |
O1 | 0.7357 (2) | 0.26152 (17) | 0.30944 (12) | 0.0462 (7) | |
H1O | 0.7594 | 0.3062 | 0.3275 | 0.055* | |
P1 | 0.12622 (8) | 0.31191 (5) | 0.09308 (3) | 0.02324 (19) | |
Ru1 | 0.18592 (3) | 0.203829 (17) | 0.155573 (12) | 0.02527 (8) | |
H1H | 0.295 (3) | 0.203 (2) | 0.1042 (13) | 0.037 (9)* | |
Ru2 | 0.33187 (2) | 0.318080 (17) | 0.089117 (11) | 0.02135 (7) | |
S1 | 0.28288 (8) | 0.33509 (5) | 0.18616 (3) | 0.0246 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.022 (2) | 0.0237 (17) | 0.0311 (19) | −0.0034 (15) | 0.0001 (16) | 0.0047 (14) |
C2 | 0.027 (2) | 0.0274 (19) | 0.037 (2) | −0.0083 (16) | −0.0015 (17) | −0.0007 (16) |
C3 | 0.036 (2) | 0.035 (2) | 0.049 (2) | −0.0023 (18) | −0.012 (2) | 0.0039 (18) |
C4 | 0.047 (3) | 0.037 (2) | 0.040 (2) | −0.014 (2) | −0.013 (2) | −0.0019 (18) |
C5 | 0.043 (3) | 0.035 (2) | 0.037 (2) | −0.0056 (19) | −0.0027 (19) | −0.0078 (18) |
C6 | 0.030 (2) | 0.0303 (19) | 0.040 (2) | −0.0022 (16) | −0.0021 (18) | 0.0001 (16) |
C7 | 0.0188 (19) | 0.0246 (17) | 0.0303 (19) | −0.0009 (15) | −0.0029 (15) | −0.0010 (15) |
C8 | 0.025 (2) | 0.033 (2) | 0.030 (2) | 0.0015 (16) | −0.0027 (16) | 0.0007 (16) |
C9 | 0.032 (2) | 0.046 (2) | 0.032 (2) | 0.0062 (18) | −0.0019 (18) | −0.0074 (18) |
C10 | 0.030 (2) | 0.034 (2) | 0.047 (2) | 0.0079 (17) | −0.0148 (19) | −0.0164 (18) |
C11 | 0.029 (2) | 0.0244 (19) | 0.048 (2) | 0.0021 (16) | −0.0110 (19) | 0.0012 (17) |
C12 | 0.025 (2) | 0.0300 (19) | 0.035 (2) | 0.0019 (16) | 0.0010 (17) | 0.0031 (16) |
C13 | 0.029 (2) | 0.0259 (19) | 0.055 (3) | −0.0015 (17) | 0.004 (2) | 0.0183 (18) |
C14 | 0.038 (3) | 0.0194 (18) | 0.059 (3) | −0.0073 (17) | 0.005 (2) | 0.0089 (17) |
C15 | 0.031 (2) | 0.028 (2) | 0.062 (3) | −0.0108 (18) | −0.005 (2) | 0.0159 (19) |
C16 | 0.024 (2) | 0.029 (2) | 0.062 (3) | −0.0065 (17) | 0.005 (2) | 0.0200 (19) |
C17 | 0.026 (2) | 0.036 (2) | 0.048 (2) | −0.0013 (17) | 0.0096 (19) | 0.0220 (18) |
C18 | 0.030 (2) | 0.036 (2) | 0.049 (2) | −0.0038 (17) | 0.0032 (19) | 0.0269 (18) |
C19 | 0.036 (3) | 0.041 (2) | 0.089 (3) | 0.013 (2) | 0.009 (2) | 0.016 (2) |
C20 | 0.070 (4) | 0.032 (2) | 0.079 (3) | −0.007 (2) | 0.007 (3) | −0.009 (2) |
C21 | 0.047 (3) | 0.048 (3) | 0.084 (4) | −0.022 (2) | −0.013 (3) | 0.012 (2) |
C22 | 0.018 (2) | 0.058 (3) | 0.093 (3) | −0.002 (2) | 0.001 (2) | 0.021 (3) |
C23 | 0.049 (3) | 0.067 (3) | 0.052 (3) | 0.011 (2) | 0.016 (2) | 0.019 (2) |
C24 | 0.038 (3) | 0.069 (3) | 0.050 (3) | 0.000 (2) | −0.002 (2) | 0.031 (2) |
C25 | 0.026 (2) | 0.036 (2) | 0.042 (2) | 0.0025 (17) | 0.0114 (18) | 0.0222 (18) |
C26 | 0.041 (3) | 0.0249 (19) | 0.044 (2) | −0.0135 (17) | 0.023 (2) | −0.0045 (17) |
C27 | 0.023 (2) | 0.047 (2) | 0.0259 (19) | −0.0161 (17) | −0.0001 (16) | 0.0057 (17) |
C28 | 0.0176 (19) | 0.036 (2) | 0.035 (2) | 0.0037 (16) | 0.0076 (16) | 0.0139 (17) |
C29 | 0.030 (2) | 0.033 (2) | 0.033 (2) | −0.0022 (16) | 0.0074 (18) | −0.0030 (16) |
C30 | 0.024 (2) | 0.047 (2) | 0.0240 (18) | −0.0027 (17) | 0.0031 (16) | 0.0050 (16) |
C31 | 0.041 (3) | 0.068 (3) | 0.085 (3) | 0.012 (2) | 0.025 (3) | 0.049 (3) |
C32 | 0.088 (4) | 0.037 (2) | 0.083 (4) | −0.021 (2) | 0.045 (3) | −0.020 (2) |
C33 | 0.048 (3) | 0.083 (3) | 0.044 (3) | −0.035 (3) | −0.011 (2) | 0.002 (2) |
C34 | 0.034 (3) | 0.064 (3) | 0.056 (3) | 0.015 (2) | 0.006 (2) | 0.018 (2) |
C35 | 0.053 (3) | 0.051 (3) | 0.073 (3) | −0.004 (2) | 0.015 (3) | −0.019 (2) |
C36 | 0.044 (3) | 0.098 (4) | 0.029 (2) | −0.016 (3) | −0.0035 (19) | 0.006 (2) |
C37 | 0.0240 (19) | 0.0282 (18) | 0.0221 (16) | −0.0014 (15) | 0.0004 (14) | 0.0040 (15) |
C38 | 0.041 (2) | 0.0279 (19) | 0.0256 (19) | 0.0039 (17) | −0.0045 (18) | −0.0023 (15) |
C39 | 0.045 (3) | 0.037 (2) | 0.026 (2) | −0.0033 (19) | −0.0130 (18) | −0.0045 (16) |
C40 | 0.033 (2) | 0.035 (2) | 0.0280 (19) | −0.0065 (17) | −0.0067 (17) | 0.0062 (16) |
C41 | 0.022 (2) | 0.0268 (18) | 0.0286 (19) | −0.0002 (15) | −0.0057 (16) | 0.0042 (15) |
C42 | 0.028 (2) | 0.0263 (18) | 0.0239 (18) | −0.0053 (15) | 0.0021 (16) | 0.0008 (14) |
B1 | 0.036 (3) | 0.034 (2) | 0.052 (3) | 0.001 (2) | −0.006 (2) | −0.007 (2) |
F1 | 0.076 (2) | 0.0558 (15) | 0.0591 (16) | 0.0231 (14) | −0.0177 (14) | −0.0001 (12) |
F2 | 0.083 (2) | 0.0435 (14) | 0.095 (2) | −0.0134 (14) | 0.0031 (17) | 0.0176 (14) |
F3 | 0.0329 (15) | 0.091 (2) | 0.098 (2) | 0.0069 (14) | −0.0003 (15) | −0.0368 (17) |
F4 | 0.076 (2) | 0.0622 (15) | 0.0582 (16) | −0.0183 (14) | −0.0017 (15) | −0.0223 (13) |
O1 | 0.0445 (18) | 0.0421 (15) | 0.0517 (18) | −0.0035 (14) | −0.0300 (15) | 0.0010 (13) |
P1 | 0.0198 (5) | 0.0230 (4) | 0.0269 (4) | 0.0006 (4) | −0.0005 (4) | 0.0034 (4) |
Ru1 | 0.01904 (16) | 0.02358 (14) | 0.03321 (16) | −0.00052 (12) | 0.00063 (12) | 0.00775 (12) |
Ru2 | 0.01910 (16) | 0.02196 (14) | 0.02300 (14) | −0.00050 (12) | 0.00025 (11) | 0.00278 (12) |
S1 | 0.0237 (5) | 0.0257 (4) | 0.0244 (4) | 0.0011 (4) | 0.0011 (4) | 0.0025 (3) |
C1—C2 | 1.391 (5) | C25—C30 | 1.426 (5) |
C1—C6 | 1.395 (5) | C25—C26 | 1.429 (5) |
C1—P1 | 1.827 (4) | C25—C31 | 1.515 (5) |
C2—C3 | 1.395 (5) | C25—Ru2 | 2.207 (3) |
C2—H2A | 0.9500 | C26—C27 | 1.455 (5) |
C3—C4 | 1.394 (5) | C26—C32 | 1.516 (5) |
C3—H3A | 0.9500 | C26—Ru2 | 2.185 (3) |
C4—C5 | 1.384 (5) | C27—C28 | 1.401 (5) |
C4—H4A | 0.9500 | C27—C33 | 1.505 (5) |
C5—C6 | 1.379 (5) | C27—Ru2 | 2.337 (3) |
C5—H5A | 0.9500 | C28—C29 | 1.440 (5) |
C6—H6A | 0.9500 | C28—C34 | 1.518 (5) |
C7—C8 | 1.387 (4) | C28—Ru2 | 2.323 (3) |
C7—C12 | 1.404 (4) | C29—C30 | 1.394 (5) |
C7—P1 | 1.827 (3) | C29—C35 | 1.515 (5) |
C8—C9 | 1.401 (5) | C29—Ru2 | 2.243 (3) |
C8—H8A | 0.9500 | C30—C36 | 1.532 (5) |
C9—C10 | 1.377 (5) | C30—Ru2 | 2.286 (3) |
C9—H9A | 0.9500 | C31—H31A | 0.9800 |
C10—C11 | 1.393 (5) | C31—H31B | 0.9800 |
C10—H10A | 0.9500 | C31—H31C | 0.9800 |
C11—C12 | 1.380 (5) | C32—H32A | 0.9800 |
C11—H11A | 0.9500 | C32—H32B | 0.9800 |
C12—H12A | 0.9500 | C32—H32C | 0.9800 |
C13—C18 | 1.396 (5) | C33—H33A | 0.9800 |
C13—C14 | 1.445 (6) | C33—H33B | 0.9800 |
C13—C19 | 1.514 (5) | C33—H33C | 0.9800 |
C13—Ru1 | 2.323 (3) | C34—H34A | 0.9800 |
C14—C15 | 1.425 (5) | C34—H34B | 0.9800 |
C14—C20 | 1.517 (5) | C34—H34C | 0.9800 |
C14—Ru1 | 2.212 (3) | C35—H35A | 0.9800 |
C15—C16 | 1.437 (5) | C35—H35B | 0.9800 |
C15—C21 | 1.511 (6) | C35—H35C | 0.9800 |
C15—Ru1 | 2.255 (4) | C36—H36A | 0.9800 |
C16—C17 | 1.422 (6) | C36—H36B | 0.9800 |
C16—C22 | 1.517 (5) | C36—H36C | 0.9800 |
C16—Ru1 | 2.235 (3) | C37—C42 | 1.391 (4) |
C17—C18 | 1.461 (5) | C37—C38 | 1.394 (5) |
C17—C23 | 1.503 (5) | C37—S1 | 1.787 (3) |
C17—Ru1 | 2.223 (3) | C38—C39 | 1.389 (5) |
C18—C24 | 1.513 (5) | C38—H38A | 0.9500 |
C18—Ru1 | 2.325 (3) | C39—C40 | 1.386 (5) |
C19—H19A | 0.9800 | C39—H39A | 0.9500 |
C19—H19B | 0.9800 | C40—O1 | 1.370 (4) |
C19—H19C | 0.9800 | C40—C41 | 1.387 (5) |
C20—H20A | 0.9800 | C41—C42 | 1.378 (5) |
C20—H20B | 0.9800 | C41—H41A | 0.9500 |
C20—H20C | 0.9800 | C42—H42A | 0.9500 |
C21—H21A | 0.9800 | B1—F1 | 1.369 (5) |
C21—H21B | 0.9800 | B1—F4 | 1.375 (5) |
C21—H21C | 0.9800 | B1—F3 | 1.386 (5) |
C22—H22A | 0.9800 | B1—F2 | 1.386 (5) |
C22—H22B | 0.9800 | O1—H1O | 0.8400 |
C22—H22C | 0.9800 | P1—Ru1 | 2.2957 (9) |
C23—H23A | 0.9800 | P1—Ru2 | 2.3092 (9) |
C23—H23B | 0.9800 | Ru1—S1 | 2.3685 (9) |
C23—H23C | 0.9800 | Ru1—Ru2 | 2.8522 (4) |
C24—H24A | 0.9800 | Ru1—H1H | 1.72 (3) |
C24—H24B | 0.9800 | Ru2—S1 | 2.3740 (8) |
C24—H24C | 0.9800 | Ru2—H1H | 1.83 (3) |
C2—C1—C6 | 117.8 (3) | H32A—C32—H32B | 109.5 |
C2—C1—P1 | 123.5 (3) | C26—C32—H32C | 109.5 |
C6—C1—P1 | 118.6 (3) | H32A—C32—H32C | 109.5 |
C1—C2—C3 | 121.2 (3) | H32B—C32—H32C | 109.5 |
C1—C2—H2A | 119.4 | C27—C33—H33A | 109.5 |
C3—C2—H2A | 119.4 | C27—C33—H33B | 109.5 |
C4—C3—C2 | 119.7 (4) | H33A—C33—H33B | 109.5 |
C4—C3—H3A | 120.2 | C27—C33—H33C | 109.5 |
C2—C3—H3A | 120.2 | H33A—C33—H33C | 109.5 |
C5—C4—C3 | 119.5 (4) | H33B—C33—H33C | 109.5 |
C5—C4—H4A | 120.3 | C28—C34—H34A | 109.5 |
C3—C4—H4A | 120.3 | C28—C34—H34B | 109.5 |
C6—C5—C4 | 120.2 (4) | H34A—C34—H34B | 109.5 |
C6—C5—H5A | 119.9 | C28—C34—H34C | 109.5 |
C4—C5—H5A | 119.9 | H34A—C34—H34C | 109.5 |
C5—C6—C1 | 121.6 (4) | H34B—C34—H34C | 109.5 |
C5—C6—H6A | 119.2 | C29—C35—H35A | 109.5 |
C1—C6—H6A | 119.2 | C29—C35—H35B | 109.5 |
C8—C7—C12 | 118.2 (3) | H35A—C35—H35B | 109.5 |
C8—C7—P1 | 121.6 (2) | C29—C35—H35C | 109.5 |
C12—C7—P1 | 120.2 (2) | H35A—C35—H35C | 109.5 |
C7—C8—C9 | 121.0 (3) | H35B—C35—H35C | 109.5 |
C7—C8—H8A | 119.5 | C30—C36—H36A | 109.5 |
C9—C8—H8A | 119.5 | C30—C36—H36B | 109.5 |
C10—C9—C8 | 119.8 (3) | H36A—C36—H36B | 109.5 |
C10—C9—H9A | 120.1 | C30—C36—H36C | 109.5 |
C8—C9—H9A | 120.1 | H36A—C36—H36C | 109.5 |
C9—C10—C11 | 120.1 (3) | H36B—C36—H36C | 109.5 |
C9—C10—H10A | 119.9 | C42—C37—C38 | 118.6 (3) |
C11—C10—H10A | 119.9 | C42—C37—S1 | 122.6 (3) |
C12—C11—C10 | 119.9 (3) | C38—C37—S1 | 118.6 (3) |
C12—C11—H11A | 120.1 | C39—C38—C37 | 120.6 (3) |
C10—C11—H11A | 120.1 | C39—C38—H38A | 119.7 |
C11—C12—C7 | 121.1 (3) | C37—C38—H38A | 119.7 |
C11—C12—H12A | 119.5 | C40—C39—C38 | 119.9 (3) |
C7—C12—H12A | 119.5 | C40—C39—H39A | 120.0 |
C18—C13—C14 | 119.7 (3) | C38—C39—H39A | 120.0 |
C18—C13—C19 | 121.1 (4) | O1—C40—C39 | 123.7 (3) |
C14—C13—C19 | 119.1 (4) | O1—C40—C41 | 116.5 (3) |
C18—C13—Ru1 | 72.6 (2) | C39—C40—C41 | 119.8 (3) |
C14—C13—Ru1 | 67.28 (19) | C42—C41—C40 | 120.0 (3) |
C19—C13—Ru1 | 136.7 (3) | C42—C41—H41A | 120.0 |
C15—C14—C13 | 119.9 (4) | C40—C41—H41A | 120.0 |
C15—C14—C20 | 120.7 (4) | C41—C42—C37 | 121.0 (3) |
C13—C14—C20 | 119.2 (4) | C41—C42—H42A | 119.5 |
C15—C14—Ru1 | 73.0 (2) | C37—C42—H42A | 119.5 |
C13—C14—Ru1 | 75.7 (2) | F1—B1—F4 | 111.1 (3) |
C20—C14—Ru1 | 127.0 (2) | F1—B1—F3 | 111.2 (4) |
C14—C15—C16 | 119.5 (4) | F4—B1—F3 | 110.2 (4) |
C14—C15—C21 | 121.5 (4) | F1—B1—F2 | 109.5 (4) |
C16—C15—C21 | 119.0 (4) | F4—B1—F2 | 109.0 (4) |
C14—C15—Ru1 | 69.8 (2) | F3—B1—F2 | 105.8 (3) |
C16—C15—Ru1 | 70.6 (2) | C40—O1—H1O | 109.5 |
C21—C15—Ru1 | 133.4 (3) | C7—P1—C1 | 102.02 (16) |
C17—C16—C15 | 120.6 (3) | C7—P1—Ru1 | 119.04 (11) |
C17—C16—C22 | 121.5 (4) | C1—P1—Ru1 | 118.47 (10) |
C15—C16—C22 | 117.8 (4) | C7—P1—Ru2 | 119.89 (11) |
C17—C16—Ru1 | 70.9 (2) | C1—P1—Ru2 | 120.95 (11) |
C15—C16—Ru1 | 72.1 (2) | Ru1—P1—Ru2 | 76.54 (3) |
C22—C16—Ru1 | 131.3 (2) | C14—Ru1—C17 | 80.45 (14) |
C16—C17—C18 | 118.3 (4) | C14—Ru1—C16 | 67.56 (14) |
C16—C17—C23 | 122.0 (3) | C17—Ru1—C16 | 37.22 (14) |
C18—C17—C23 | 119.6 (4) | C14—Ru1—C15 | 37.20 (14) |
C16—C17—Ru1 | 71.8 (2) | C17—Ru1—C15 | 67.39 (15) |
C18—C17—Ru1 | 75.10 (19) | C16—Ru1—C15 | 37.32 (14) |
C23—C17—Ru1 | 127.8 (3) | C14—Ru1—P1 | 122.82 (11) |
C13—C18—C17 | 121.0 (4) | C17—Ru1—P1 | 127.53 (10) |
C13—C18—C24 | 119.8 (4) | C16—Ru1—P1 | 103.80 (10) |
C17—C18—C24 | 119.2 (4) | C15—Ru1—P1 | 101.98 (10) |
C13—C18—Ru1 | 72.4 (2) | C14—Ru1—C13 | 37.06 (14) |
C17—C18—Ru1 | 67.51 (18) | C17—Ru1—C13 | 66.29 (13) |
C24—C18—Ru1 | 133.8 (3) | C16—Ru1—C13 | 77.71 (13) |
C13—C19—H19A | 109.5 | C15—Ru1—C13 | 65.71 (14) |
C13—C19—H19B | 109.5 | P1—Ru1—C13 | 158.17 (11) |
H19A—C19—H19B | 109.5 | C14—Ru1—C18 | 65.50 (14) |
C13—C19—H19C | 109.5 | C17—Ru1—C18 | 37.39 (13) |
H19A—C19—H19C | 109.5 | C16—Ru1—C18 | 65.72 (14) |
H19B—C19—H19C | 109.5 | C15—Ru1—C18 | 76.98 (14) |
C14—C20—H20A | 109.5 | P1—Ru1—C18 | 164.32 (10) |
C14—C20—H20B | 109.5 | C13—Ru1—C18 | 34.95 (13) |
H20A—C20—H20B | 109.5 | C14—Ru1—S1 | 155.24 (11) |
C14—C20—H20C | 109.5 | C17—Ru1—S1 | 103.28 (11) |
H20A—C20—H20C | 109.5 | C16—Ru1—S1 | 129.20 (11) |
H20B—C20—H20C | 109.5 | C15—Ru1—S1 | 165.69 (11) |
C15—C21—H21A | 109.5 | P1—Ru1—S1 | 74.63 (3) |
C15—C21—H21B | 109.5 | C13—Ru1—S1 | 121.72 (11) |
H21A—C21—H21B | 109.5 | C18—Ru1—S1 | 102.44 (10) |
C15—C21—H21C | 109.5 | C14—Ru1—Ru2 | 120.90 (10) |
H21A—C21—H21C | 109.5 | C17—Ru1—Ru2 | 156.39 (11) |
H21B—C21—H21C | 109.5 | C16—Ru1—Ru2 | 155.65 (10) |
C16—C22—H22A | 109.5 | C15—Ru1—Ru2 | 135.49 (11) |
C16—C22—H22B | 109.5 | P1—Ru1—Ru2 | 51.94 (2) |
H22A—C22—H22B | 109.5 | C13—Ru1—Ru2 | 123.62 (9) |
C16—C22—H22C | 109.5 | C18—Ru1—Ru2 | 138.32 (9) |
H22A—C22—H22C | 109.5 | S1—Ru1—Ru2 | 53.12 (2) |
H22B—C22—H22C | 109.5 | C14—Ru1—H1H | 83.7 (10) |
C17—C23—H23A | 109.5 | C17—Ru1—H1H | 156.3 (11) |
C17—C23—H23B | 109.5 | C16—Ru1—H1H | 145.9 (11) |
H23A—C23—H23B | 109.5 | C15—Ru1—H1H | 108.7 (11) |
C17—C23—H23C | 109.5 | P1—Ru1—H1H | 76.1 (11) |
H23A—C23—H23C | 109.5 | C13—Ru1—H1H | 90.5 (11) |
H23B—C23—H23C | 109.5 | C18—Ru1—H1H | 119.3 (11) |
C18—C24—H24A | 109.5 | S1—Ru1—H1H | 84.2 (11) |
C18—C24—H24B | 109.5 | Ru2—Ru1—H1H | 37.8 (10) |
H24A—C24—H24B | 109.5 | C26—Ru2—C25 | 37.96 (14) |
C18—C24—H24C | 109.5 | C26—Ru2—C29 | 79.50 (12) |
H24A—C24—H24C | 109.5 | C25—Ru2—C29 | 66.55 (13) |
H24B—C24—H24C | 109.5 | C26—Ru2—C30 | 66.98 (13) |
C30—C25—C26 | 119.6 (3) | C25—Ru2—C30 | 36.97 (13) |
C30—C25—C31 | 119.8 (4) | C29—Ru2—C30 | 35.84 (13) |
C26—C25—C31 | 120.5 (4) | C26—Ru2—P1 | 126.40 (11) |
C30—C25—Ru2 | 74.50 (19) | C25—Ru2—P1 | 104.68 (10) |
C26—C25—Ru2 | 70.16 (18) | C29—Ru2—P1 | 127.69 (10) |
C31—C25—Ru2 | 130.1 (2) | C30—Ru2—P1 | 106.70 (9) |
C25—C26—C27 | 119.5 (3) | C26—Ru2—C28 | 66.07 (13) |
C25—C26—C32 | 119.8 (4) | C25—Ru2—C28 | 77.77 (12) |
C27—C26—C32 | 120.5 (4) | C29—Ru2—C28 | 36.71 (13) |
C25—C26—Ru2 | 71.88 (19) | C30—Ru2—C28 | 64.49 (13) |
C27—C26—Ru2 | 77.02 (19) | P1—Ru2—C28 | 162.30 (10) |
C32—C26—Ru2 | 125.7 (2) | C26—Ru2—C27 | 37.34 (14) |
C28—C27—C26 | 119.0 (3) | C25—Ru2—C27 | 66.41 (13) |
C28—C27—C33 | 121.0 (4) | C29—Ru2—C27 | 65.01 (13) |
C26—C27—C33 | 120.0 (4) | C30—Ru2—C27 | 76.21 (12) |
C28—C27—Ru2 | 72.0 (2) | P1—Ru2—C27 | 161.76 (10) |
C26—C27—Ru2 | 65.63 (19) | C28—Ru2—C27 | 34.98 (12) |
C33—C27—Ru2 | 135.9 (2) | C26—Ru2—S1 | 102.34 (10) |
C27—C28—C29 | 120.2 (3) | C25—Ru2—S1 | 130.78 (10) |
C27—C28—C34 | 120.4 (3) | C29—Ru2—S1 | 151.61 (10) |
C29—C28—C34 | 119.3 (3) | C30—Ru2—S1 | 167.75 (9) |
C27—C28—Ru2 | 73.0 (2) | P1—Ru2—S1 | 74.28 (3) |
C29—C28—Ru2 | 68.60 (19) | C28—Ru2—S1 | 117.79 (9) |
C34—C28—Ru2 | 134.0 (2) | C27—Ru2—S1 | 99.07 (9) |
C30—C29—C28 | 120.4 (3) | C26—Ru2—Ru1 | 155.21 (9) |
C30—C29—C35 | 121.2 (4) | C25—Ru2—Ru1 | 155.98 (10) |
C28—C29—C35 | 118.0 (3) | C29—Ru2—Ru1 | 122.59 (9) |
C30—C29—Ru2 | 73.75 (19) | C30—Ru2—Ru1 | 137.31 (9) |
C28—C29—Ru2 | 74.69 (19) | P1—Ru2—Ru1 | 51.52 (2) |
C35—C29—Ru2 | 129.2 (2) | C28—Ru2—Ru1 | 123.61 (8) |
C29—C30—C25 | 119.9 (3) | C27—Ru2—Ru1 | 137.16 (9) |
C29—C30—C36 | 120.0 (3) | S1—Ru2—Ru1 | 52.94 (2) |
C25—C30—C36 | 120.0 (4) | C26—Ru2—H1H | 159.6 (10) |
C29—C30—Ru2 | 70.41 (19) | C25—Ru2—H1H | 146.4 (10) |
C25—C30—Ru2 | 68.53 (18) | C29—Ru2—H1H | 87.4 (10) |
C36—C30—Ru2 | 136.1 (3) | C30—Ru2—H1H | 110.1 (10) |
C25—C31—H31A | 109.5 | P1—Ru2—H1H | 74.0 (10) |
C25—C31—H31B | 109.5 | C28—Ru2—H1H | 94.2 (10) |
H31A—C31—H31B | 109.5 | C27—Ru2—H1H | 122.6 (11) |
C25—C31—H31C | 109.5 | S1—Ru2—H1H | 82.0 (10) |
H31A—C31—H31C | 109.5 | Ru1—Ru2—H1H | 35.3 (10) |
H31B—C31—H31C | 109.5 | C37—S1—Ru1 | 110.87 (11) |
C26—C32—H32A | 109.5 | C37—S1—Ru2 | 106.45 (10) |
C26—C32—H32B | 109.5 | Ru1—S1—Ru2 | 73.94 (3) |
C6—C1—C2—C3 | −2.2 (5) | C13—C18—Ru1—C17 | 135.7 (3) |
P1—C1—C2—C3 | −179.0 (3) | C24—C18—Ru1—C17 | −109.6 (5) |
C1—C2—C3—C4 | 0.0 (5) | C13—C18—Ru1—C16 | 103.8 (3) |
C2—C3—C4—C5 | 1.6 (5) | C17—C18—Ru1—C16 | −32.0 (2) |
C3—C4—C5—C6 | −1.1 (5) | C24—C18—Ru1—C16 | −141.5 (4) |
C4—C5—C6—C1 | −1.1 (5) | C13—C18—Ru1—C15 | 66.0 (2) |
C2—C1—C6—C5 | 2.7 (5) | C17—C18—Ru1—C15 | −69.7 (2) |
P1—C1—C6—C5 | 179.7 (3) | C24—C18—Ru1—C15 | −179.3 (4) |
C12—C7—C8—C9 | 1.9 (5) | C13—C18—Ru1—P1 | 154.0 (3) |
P1—C7—C8—C9 | −176.5 (3) | C17—C18—Ru1—P1 | 18.3 (5) |
C7—C8—C9—C10 | −0.7 (5) | C24—C18—Ru1—P1 | −91.3 (5) |
C8—C9—C10—C11 | −1.3 (5) | C17—C18—Ru1—C13 | −135.7 (3) |
C9—C10—C11—C12 | 2.1 (5) | C24—C18—Ru1—C13 | 114.7 (5) |
C10—C11—C12—C7 | −0.9 (5) | C13—C18—Ru1—S1 | −128.6 (2) |
C8—C7—C12—C11 | −1.1 (5) | C17—C18—Ru1—S1 | 95.7 (2) |
P1—C7—C12—C11 | 177.3 (3) | C24—C18—Ru1—S1 | −13.9 (4) |
C18—C13—C14—C15 | −8.1 (5) | C13—C18—Ru1—Ru2 | −81.2 (3) |
C19—C13—C14—C15 | 167.5 (3) | C17—C18—Ru1—Ru2 | 143.10 (19) |
Ru1—C13—C14—C15 | −60.4 (3) | C24—C18—Ru1—Ru2 | 33.5 (5) |
C18—C13—C14—C20 | 177.0 (3) | C27—C26—Ru2—C25 | −127.4 (3) |
C19—C13—C14—C20 | −7.4 (5) | C32—C26—Ru2—C25 | 114.2 (5) |
Ru1—C13—C14—C20 | 124.7 (3) | C25—C26—Ru2—C29 | 65.1 (2) |
C18—C13—C14—Ru1 | 52.3 (3) | C27—C26—Ru2—C29 | −62.3 (2) |
C19—C13—C14—Ru1 | −132.1 (3) | C32—C26—Ru2—C29 | 179.3 (4) |
C13—C14—C15—C16 | 9.7 (5) | C25—C26—Ru2—C30 | 29.9 (2) |
C20—C14—C15—C16 | −175.4 (3) | C27—C26—Ru2—C30 | −97.5 (2) |
Ru1—C14—C15—C16 | −52.0 (3) | C32—C26—Ru2—C30 | 144.1 (4) |
C13—C14—C15—C21 | −169.0 (3) | C25—C26—Ru2—P1 | −64.3 (2) |
C20—C14—C15—C21 | 5.9 (5) | C27—C26—Ru2—P1 | 168.25 (15) |
Ru1—C14—C15—C21 | 129.3 (3) | C32—C26—Ru2—P1 | 49.8 (4) |
C13—C14—C15—Ru1 | 61.7 (3) | C25—C26—Ru2—C28 | 101.1 (2) |
C20—C14—C15—Ru1 | −123.4 (3) | C27—C26—Ru2—C28 | −26.34 (19) |
C14—C15—C16—C17 | −2.2 (5) | C32—C26—Ru2—C28 | −144.8 (4) |
C21—C15—C16—C17 | 176.6 (3) | C25—C26—Ru2—C27 | 127.4 (3) |
Ru1—C15—C16—C17 | −53.8 (3) | C32—C26—Ru2—C27 | −118.4 (5) |
C14—C15—C16—C22 | 179.5 (3) | C25—C26—Ru2—S1 | −143.78 (18) |
C21—C15—C16—C22 | −1.8 (5) | C27—C26—Ru2—S1 | 88.82 (19) |
Ru1—C15—C16—C22 | 127.8 (3) | C32—C26—Ru2—S1 | −29.6 (4) |
C14—C15—C16—Ru1 | 51.6 (3) | C25—C26—Ru2—Ru1 | −140.0 (2) |
C21—C15—C16—Ru1 | −129.6 (3) | C27—C26—Ru2—Ru1 | 92.6 (3) |
C15—C16—C17—C18 | −6.7 (5) | C32—C26—Ru2—Ru1 | −25.8 (6) |
C22—C16—C17—C18 | 171.5 (3) | C30—C25—Ru2—C26 | 130.2 (3) |
Ru1—C16—C17—C18 | −61.1 (3) | C31—C25—Ru2—C26 | −113.7 (5) |
C15—C16—C17—C23 | 178.1 (3) | C30—C25—Ru2—C29 | 26.7 (2) |
C22—C16—C17—C23 | −3.6 (5) | C26—C25—Ru2—C29 | −103.5 (2) |
Ru1—C16—C17—C23 | 123.8 (3) | C31—C25—Ru2—C29 | 142.9 (5) |
C15—C16—C17—Ru1 | 54.3 (3) | C26—C25—Ru2—C30 | −130.2 (3) |
C22—C16—C17—Ru1 | −127.4 (3) | C31—C25—Ru2—C30 | 116.1 (5) |
C14—C13—C18—C17 | −1.1 (5) | C30—C25—Ru2—P1 | −98.4 (2) |
C19—C13—C18—C17 | −176.6 (3) | C26—C25—Ru2—P1 | 131.40 (19) |
Ru1—C13—C18—C17 | 48.8 (3) | C31—C25—Ru2—P1 | 17.7 (4) |
C14—C13—C18—C24 | 179.2 (3) | C30—C25—Ru2—C28 | 63.6 (2) |
C19—C13—C18—C24 | 3.7 (5) | C26—C25—Ru2—C28 | −66.6 (2) |
Ru1—C13—C18—C24 | −130.9 (3) | C31—C25—Ru2—C28 | 179.7 (4) |
C14—C13—C18—Ru1 | −49.9 (3) | C30—C25—Ru2—C27 | 98.5 (2) |
C19—C13—C18—Ru1 | 134.6 (3) | C26—C25—Ru2—C27 | −31.7 (2) |
C16—C17—C18—C13 | 8.4 (5) | C31—C25—Ru2—C27 | −145.4 (4) |
C23—C17—C18—C13 | −176.3 (3) | C30—C25—Ru2—S1 | 179.90 (16) |
Ru1—C17—C18—C13 | −51.0 (3) | C26—C25—Ru2—S1 | 49.7 (2) |
C16—C17—C18—C24 | −171.8 (3) | C31—C25—Ru2—S1 | −64.0 (5) |
C23—C17—C18—C24 | 3.4 (5) | C30—C25—Ru2—Ru1 | −91.2 (3) |
Ru1—C17—C18—C24 | 128.8 (3) | C26—C25—Ru2—Ru1 | 138.6 (2) |
C16—C17—C18—Ru1 | 59.4 (3) | C31—C25—Ru2—Ru1 | 24.9 (6) |
C23—C17—C18—Ru1 | −125.4 (3) | C30—C29—Ru2—C26 | −65.0 (2) |
C30—C25—C26—C27 | 5.0 (5) | C28—C29—Ru2—C26 | 63.8 (2) |
C31—C25—C26—C27 | −171.6 (3) | C35—C29—Ru2—C26 | 177.7 (4) |
Ru2—C25—C26—C27 | 62.8 (3) | C30—C29—Ru2—C25 | −27.5 (2) |
C30—C25—C26—C32 | −179.2 (3) | C28—C29—Ru2—C25 | 101.3 (2) |
C31—C25—C26—C32 | 4.2 (5) | C35—C29—Ru2—C25 | −144.8 (4) |
Ru2—C25—C26—C32 | −121.4 (3) | C28—C29—Ru2—C30 | 128.8 (3) |
C30—C25—C26—Ru2 | −57.8 (3) | C35—C29—Ru2—C30 | −117.3 (5) |
C31—C25—C26—Ru2 | 125.6 (3) | C30—C29—Ru2—P1 | 63.3 (2) |
C25—C26—C27—C28 | −9.9 (5) | C28—C29—Ru2—P1 | −167.92 (15) |
C32—C26—C27—C28 | 174.3 (3) | C35—C29—Ru2—P1 | −54.0 (4) |
Ru2—C26—C27—C28 | 50.3 (3) | C30—C29—Ru2—C28 | −128.8 (3) |
C25—C26—C27—C33 | 169.4 (3) | C35—C29—Ru2—C28 | 113.9 (4) |
C32—C26—C27—C33 | −6.4 (5) | C30—C29—Ru2—C27 | −101.3 (2) |
Ru2—C26—C27—C33 | −130.5 (3) | C28—C29—Ru2—C27 | 27.48 (18) |
C25—C26—C27—Ru2 | −60.2 (3) | C35—C29—Ru2—C27 | 141.4 (4) |
C32—C26—C27—Ru2 | 124.1 (3) | C30—C29—Ru2—S1 | −161.54 (17) |
C26—C27—C28—C29 | 4.3 (5) | C28—C29—Ru2—S1 | −32.8 (3) |
C33—C27—C28—C29 | −174.9 (3) | C35—C29—Ru2—S1 | 81.2 (4) |
Ru2—C27—C28—C29 | 51.8 (3) | C30—C29—Ru2—Ru1 | 127.22 (18) |
C26—C27—C28—C34 | −179.0 (3) | C28—C29—Ru2—Ru1 | −103.99 (18) |
C33—C27—C28—C34 | 1.7 (5) | C35—C29—Ru2—Ru1 | 9.9 (4) |
Ru2—C27—C28—C34 | −131.5 (3) | C29—C30—Ru2—C26 | 104.5 (2) |
C26—C27—C28—Ru2 | −47.4 (3) | C25—C30—Ru2—C26 | −30.7 (2) |
C33—C27—C28—Ru2 | 133.3 (3) | C36—C30—Ru2—C26 | −142.2 (4) |
C27—C28—C29—C30 | 6.4 (5) | C29—C30—Ru2—C25 | 135.2 (3) |
C34—C28—C29—C30 | −170.3 (3) | C36—C30—Ru2—C25 | −111.5 (5) |
Ru2—C28—C29—C30 | 60.2 (3) | C25—C30—Ru2—C29 | −135.2 (3) |
C27—C28—C29—C35 | 179.5 (3) | C36—C30—Ru2—C29 | 113.3 (5) |
C34—C28—C29—C35 | 2.8 (5) | C29—C30—Ru2—P1 | −132.44 (19) |
Ru2—C28—C29—C35 | −126.6 (3) | C25—C30—Ru2—P1 | 92.4 (2) |
C27—C28—C29—Ru2 | −53.8 (3) | C36—C30—Ru2—P1 | −19.1 (4) |
C34—C28—C29—Ru2 | 129.5 (3) | C29—C30—Ru2—C28 | 31.1 (2) |
C28—C29—C30—C25 | −11.5 (5) | C25—C30—Ru2—C28 | −104.1 (2) |
C35—C29—C30—C25 | 175.6 (3) | C36—C30—Ru2—C28 | 144.4 (4) |
Ru2—C29—C30—C25 | 49.2 (3) | C29—C30—Ru2—C27 | 66.2 (2) |
C28—C29—C30—C36 | 166.7 (3) | C25—C30—Ru2—C27 | −68.9 (2) |
C35—C29—C30—C36 | −6.2 (5) | C36—C30—Ru2—C27 | 179.6 (4) |
Ru2—C29—C30—C36 | −132.6 (3) | C29—C30—Ru2—S1 | 134.8 (4) |
C28—C29—C30—Ru2 | −60.7 (3) | C25—C30—Ru2—S1 | −0.4 (6) |
C35—C29—C30—Ru2 | 126.4 (3) | C36—C30—Ru2—S1 | −111.9 (5) |
C26—C25—C30—C29 | 5.7 (5) | C29—C30—Ru2—Ru1 | −81.7 (2) |
C31—C25—C30—C29 | −177.7 (3) | C25—C30—Ru2—Ru1 | 143.11 (18) |
Ru2—C25—C30—C29 | −50.0 (3) | C36—C30—Ru2—Ru1 | 31.6 (5) |
C26—C25—C30—C36 | −172.5 (3) | C7—P1—Ru2—C26 | −32.76 (18) |
C31—C25—C30—C36 | 4.1 (5) | C1—P1—Ru2—C26 | 95.92 (17) |
Ru2—C25—C30—C36 | 131.8 (3) | Ru1—P1—Ru2—C26 | −148.74 (12) |
C26—C25—C30—Ru2 | 55.7 (3) | C7—P1—Ru2—C25 | −67.73 (17) |
C31—C25—C30—Ru2 | −127.7 (3) | C1—P1—Ru2—C25 | 60.94 (16) |
C42—C37—C38—C39 | 0.1 (5) | Ru1—P1—Ru2—C25 | 176.29 (11) |
S1—C37—C38—C39 | −175.1 (3) | C7—P1—Ru2—C29 | −139.22 (17) |
C37—C38—C39—C40 | −0.8 (5) | C1—P1—Ru2—C29 | −10.55 (17) |
C38—C39—C40—O1 | −179.6 (3) | Ru1—P1—Ru2—C29 | 104.79 (11) |
C38—C39—C40—C41 | 0.7 (5) | C7—P1—Ru2—C30 | −106.13 (16) |
O1—C40—C41—C42 | −179.7 (3) | C1—P1—Ru2—C30 | 22.54 (15) |
C39—C40—C41—C42 | 0.0 (5) | Ru1—P1—Ru2—C30 | 137.89 (10) |
C40—C41—C42—C37 | −0.7 (5) | C7—P1—Ru2—C28 | −163.5 (3) |
C38—C37—C42—C41 | 0.7 (5) | C1—P1—Ru2—C28 | −34.8 (3) |
S1—C37—C42—C41 | 175.7 (2) | Ru1—P1—Ru2—C28 | 80.5 (3) |
C8—C7—P1—C1 | 115.5 (3) | C7—P1—Ru2—C27 | −9.5 (3) |
C12—C7—P1—C1 | −62.8 (3) | C1—P1—Ru2—C27 | 119.2 (3) |
C8—C7—P1—Ru1 | −17.0 (3) | Ru1—P1—Ru2—C27 | −125.5 (3) |
C12—C7—P1—Ru1 | 164.7 (2) | C7—P1—Ru2—S1 | 61.16 (13) |
C8—C7—P1—Ru2 | −107.7 (3) | C1—P1—Ru2—S1 | −170.17 (12) |
C12—C7—P1—Ru2 | 74.0 (3) | Ru1—P1—Ru2—S1 | −54.83 (3) |
C2—C1—P1—C7 | −14.8 (3) | C7—P1—Ru2—Ru1 | 115.99 (13) |
C6—C1—P1—C7 | 168.3 (3) | C1—P1—Ru2—Ru1 | −115.34 (12) |
C2—C1—P1—Ru1 | 118.0 (3) | C27—C28—Ru2—C26 | 28.0 (2) |
C6—C1—P1—Ru1 | −58.8 (3) | C29—C28—Ru2—C26 | −105.2 (2) |
C2—C1—P1—Ru2 | −151.0 (2) | C34—C28—Ru2—C26 | 144.2 (4) |
C6—C1—P1—Ru2 | 32.1 (3) | C27—C28—Ru2—C25 | 66.1 (2) |
C15—C14—Ru1—C17 | 65.0 (2) | C29—C28—Ru2—C25 | −67.0 (2) |
C13—C14—Ru1—C17 | −63.0 (2) | C34—C28—Ru2—C25 | −177.7 (4) |
C20—C14—Ru1—C17 | −179.0 (4) | C27—C28—Ru2—C29 | 133.2 (3) |
C15—C14—Ru1—C16 | 28.5 (2) | C34—C28—Ru2—C29 | −110.6 (5) |
C13—C14—Ru1—C16 | −99.5 (2) | C27—C28—Ru2—C30 | 102.8 (2) |
C20—C14—Ru1—C16 | 144.6 (4) | C29—C28—Ru2—C30 | −30.38 (19) |
C13—C14—Ru1—C15 | −128.0 (3) | C34—C28—Ru2—C30 | −141.0 (4) |
C20—C14—Ru1—C15 | 116.1 (5) | C27—C28—Ru2—P1 | 166.2 (2) |
C15—C14—Ru1—P1 | −63.8 (2) | C29—C28—Ru2—P1 | 33.0 (4) |
C13—C14—Ru1—P1 | 168.20 (16) | C34—C28—Ru2—P1 | −77.7 (5) |
C20—C14—Ru1—P1 | 52.2 (4) | C29—C28—Ru2—C27 | −133.2 (3) |
C15—C14—Ru1—C13 | 128.0 (3) | C34—C28—Ru2—C27 | 116.2 (5) |
C20—C14—Ru1—C13 | −116.0 (5) | C27—C28—Ru2—S1 | −63.7 (2) |
C15—C14—Ru1—C18 | 101.0 (2) | C29—C28—Ru2—S1 | 163.10 (16) |
C13—C14—Ru1—C18 | −26.98 (19) | C34—C28—Ru2—S1 | 52.4 (4) |
C20—C14—Ru1—C18 | −142.9 (4) | C27—C28—Ru2—Ru1 | −125.86 (17) |
C15—C14—Ru1—S1 | 166.0 (2) | C29—C28—Ru2—Ru1 | 100.98 (18) |
C13—C14—Ru1—S1 | 38.0 (4) | C34—C28—Ru2—Ru1 | −9.7 (4) |
C20—C14—Ru1—S1 | −77.9 (5) | C28—C27—Ru2—C26 | −135.0 (3) |
C15—C14—Ru1—Ru2 | −125.9 (2) | C33—C27—Ru2—C26 | 108.7 (5) |
C13—C14—Ru1—Ru2 | 106.16 (19) | C28—C27—Ru2—C25 | −102.8 (2) |
C20—C14—Ru1—Ru2 | −9.8 (4) | C26—C27—Ru2—C25 | 32.2 (2) |
C16—C17—Ru1—C14 | −65.3 (2) | C33—C27—Ru2—C25 | 140.9 (5) |
C18—C17—Ru1—C14 | 61.8 (2) | C28—C27—Ru2—C29 | −28.75 (19) |
C23—C17—Ru1—C14 | 177.9 (4) | C26—C27—Ru2—C29 | 106.2 (2) |
C18—C17—Ru1—C16 | 127.1 (3) | C33—C27—Ru2—C29 | −145.1 (5) |
C23—C17—Ru1—C16 | −116.8 (4) | C28—C27—Ru2—C30 | −65.0 (2) |
C16—C17—Ru1—C15 | −28.9 (2) | C26—C27—Ru2—C30 | 70.0 (2) |
C18—C17—Ru1—C15 | 98.2 (2) | C33—C27—Ru2—C30 | 178.7 (5) |
C23—C17—Ru1—C15 | −145.7 (4) | C28—C27—Ru2—P1 | −166.6 (2) |
C16—C17—Ru1—P1 | 59.1 (2) | C26—C27—Ru2—P1 | −31.6 (4) |
C18—C17—Ru1—P1 | −173.86 (18) | C33—C27—Ru2—P1 | 77.1 (5) |
C23—C17—Ru1—P1 | −57.8 (4) | C26—C27—Ru2—C28 | 135.0 (3) |
C16—C17—Ru1—C13 | −101.2 (2) | C33—C27—Ru2—C28 | −116.3 (5) |
C18—C17—Ru1—C13 | 25.9 (2) | C28—C27—Ru2—S1 | 126.54 (18) |
C23—C17—Ru1—C13 | 142.0 (4) | C26—C27—Ru2—S1 | −98.48 (19) |
C16—C17—Ru1—C18 | −127.1 (3) | C33—C27—Ru2—S1 | 10.2 (4) |
C23—C17—Ru1—C18 | 116.1 (5) | C28—C27—Ru2—Ru1 | 83.0 (2) |
C16—C17—Ru1—S1 | 139.73 (19) | C26—C27—Ru2—Ru1 | −141.98 (17) |
C18—C17—Ru1—S1 | −93.2 (2) | C33—C27—Ru2—Ru1 | −33.3 (5) |
C23—C17—Ru1—S1 | 22.9 (4) | C14—Ru1—Ru2—C26 | −155.5 (3) |
C16—C17—Ru1—Ru2 | 138.5 (2) | C17—Ru1—Ru2—C26 | −3.1 (4) |
C18—C17—Ru1—Ru2 | −94.4 (3) | C16—Ru1—Ru2—C26 | 100.4 (4) |
C23—C17—Ru1—Ru2 | 21.6 (5) | C15—Ru1—Ru2—C26 | 160.1 (3) |
C17—C16—Ru1—C14 | 104.3 (2) | P1—Ru1—Ru2—C26 | 95.0 (3) |
C15—C16—Ru1—C14 | −28.4 (2) | C13—Ru1—Ru2—C26 | −111.5 (3) |
C22—C16—Ru1—C14 | −140.1 (5) | C18—Ru1—Ru2—C26 | −68.7 (3) |
C15—C16—Ru1—C17 | −132.7 (3) | S1—Ru1—Ru2—C26 | −4.6 (3) |
C22—C16—Ru1—C17 | 115.6 (5) | C14—Ru1—Ru2—C25 | 100.6 (3) |
C17—C16—Ru1—C15 | 132.7 (3) | C17—Ru1—Ru2—C25 | −106.9 (4) |
C22—C16—Ru1—C15 | −111.6 (5) | C16—Ru1—Ru2—C25 | −3.5 (4) |
C17—C16—Ru1—P1 | −135.54 (19) | C15—Ru1—Ru2—C25 | 56.3 (3) |
C15—C16—Ru1—P1 | 91.7 (2) | P1—Ru1—Ru2—C25 | −8.9 (3) |
C22—C16—Ru1—P1 | −19.9 (4) | C13—Ru1—Ru2—C25 | 144.7 (3) |
C17—C16—Ru1—C13 | 66.8 (2) | C18—Ru1—Ru2—C25 | −172.5 (3) |
C15—C16—Ru1—C13 | −65.9 (2) | S1—Ru1—Ru2—C25 | −108.4 (3) |
C22—C16—Ru1—C13 | −177.5 (4) | C14—Ru1—Ru2—C29 | −5.27 (18) |
C17—C16—Ru1—C18 | 32.1 (2) | C17—Ru1—Ru2—C29 | 147.2 (3) |
C15—C16—Ru1—C18 | −100.6 (2) | C16—Ru1—Ru2—C29 | −109.4 (3) |
C22—C16—Ru1—C18 | 147.8 (5) | C15—Ru1—Ru2—C29 | −49.60 (19) |
C17—C16—Ru1—S1 | −54.3 (2) | P1—Ru1—Ru2—C29 | −114.76 (12) |
C15—C16—Ru1—S1 | 173.01 (17) | C13—Ru1—Ru2—C29 | 38.78 (18) |
C22—C16—Ru1—S1 | 61.4 (5) | C18—Ru1—Ru2—C29 | 81.6 (2) |
C17—C16—Ru1—Ru2 | −139.9 (2) | S1—Ru1—Ru2—C29 | 145.66 (12) |
C15—C16—Ru1—Ru2 | 87.4 (3) | C14—Ru1—Ru2—C30 | 38.18 (19) |
C22—C16—Ru1—Ru2 | −24.3 (6) | C17—Ru1—Ru2—C30 | −169.4 (3) |
C16—C15—Ru1—C14 | 133.3 (3) | C16—Ru1—Ru2—C30 | −65.9 (3) |
C21—C15—Ru1—C14 | −114.6 (5) | C15—Ru1—Ru2—C30 | −6.2 (2) |
C14—C15—Ru1—C17 | −104.6 (3) | P1—Ru1—Ru2—C30 | −71.31 (14) |
C16—C15—Ru1—C17 | 28.8 (2) | C13—Ru1—Ru2—C30 | 82.22 (19) |
C21—C15—Ru1—C17 | 140.8 (4) | C18—Ru1—Ru2—C30 | 125.1 (2) |
C14—C15—Ru1—C16 | −133.3 (3) | S1—Ru1—Ru2—C30 | −170.90 (14) |
C21—C15—Ru1—C16 | 112.0 (5) | C14—Ru1—Ru2—P1 | 109.49 (13) |
C14—C15—Ru1—P1 | 129.6 (2) | C17—Ru1—Ru2—P1 | −98.1 (2) |
C16—C15—Ru1—P1 | −97.1 (2) | C16—Ru1—Ru2—P1 | 5.4 (3) |
C21—C15—Ru1—P1 | 14.9 (4) | C15—Ru1—Ru2—P1 | 65.15 (15) |
C14—C15—Ru1—C13 | −31.4 (2) | C13—Ru1—Ru2—P1 | 153.53 (13) |
C16—C15—Ru1—C13 | 101.9 (2) | C18—Ru1—Ru2—P1 | −163.63 (16) |
C21—C15—Ru1—C13 | −146.1 (5) | S1—Ru1—Ru2—P1 | −99.59 (4) |
C14—C15—Ru1—C18 | −66.5 (2) | C14—Ru1—Ru2—C28 | −49.41 (17) |
C16—C15—Ru1—C18 | 66.9 (2) | C17—Ru1—Ru2—C28 | 103.0 (3) |
C21—C15—Ru1—C18 | 178.9 (4) | C16—Ru1—Ru2—C28 | −153.5 (3) |
C14—C15—Ru1—S1 | −155.8 (3) | C15—Ru1—Ru2—C28 | −93.74 (18) |
C16—C15—Ru1—S1 | −22.4 (5) | P1—Ru1—Ru2—C28 | −158.90 (12) |
C21—C15—Ru1—S1 | 89.6 (6) | C13—Ru1—Ru2—C28 | −5.36 (17) |
C14—C15—Ru1—Ru2 | 82.6 (2) | C18—Ru1—Ru2—C28 | 37.47 (19) |
C16—C15—Ru1—Ru2 | −144.03 (18) | S1—Ru1—Ru2—C28 | 101.52 (12) |
C21—C15—Ru1—Ru2 | −32.0 (5) | C14—Ru1—Ru2—C27 | −92.52 (19) |
C7—P1—Ru1—C14 | 137.31 (17) | C17—Ru1—Ru2—C27 | 59.9 (3) |
C1—P1—Ru1—C14 | 12.42 (17) | C16—Ru1—Ru2—C27 | 163.4 (3) |
Ru2—P1—Ru1—C14 | −105.74 (12) | C15—Ru1—Ru2—C27 | −136.9 (2) |
C7—P1—Ru1—C17 | 33.05 (19) | P1—Ru1—Ru2—C27 | 157.99 (14) |
C1—P1—Ru1—C17 | −91.85 (18) | C13—Ru1—Ru2—C27 | −48.47 (19) |
Ru2—P1—Ru1—C17 | 150.00 (14) | C18—Ru1—Ru2—C27 | −5.6 (2) |
C7—P1—Ru1—C16 | 65.34 (17) | S1—Ru1—Ru2—C27 | 58.41 (14) |
C1—P1—Ru1—C16 | −59.56 (17) | C14—Ru1—Ru2—S1 | −150.92 (13) |
Ru2—P1—Ru1—C16 | −177.71 (11) | C17—Ru1—Ru2—S1 | 1.5 (2) |
C7—P1—Ru1—C15 | 103.62 (16) | C16—Ru1—Ru2—S1 | 105.0 (3) |
C1—P1—Ru1—C15 | −21.28 (16) | C15—Ru1—Ru2—S1 | 164.74 (15) |
Ru2—P1—Ru1—C15 | −139.43 (11) | P1—Ru1—Ru2—S1 | 99.59 (4) |
C7—P1—Ru1—C13 | 156.7 (3) | C13—Ru1—Ru2—S1 | −106.88 (13) |
C1—P1—Ru1—C13 | 31.8 (3) | C18—Ru1—Ru2—S1 | −64.05 (16) |
Ru2—P1—Ru1—C13 | −86.4 (3) | C42—C37—S1—Ru1 | 30.2 (3) |
C7—P1—Ru1—C18 | 19.1 (4) | C38—C37—S1—Ru1 | −154.8 (2) |
C1—P1—Ru1—C18 | −105.7 (4) | C42—C37—S1—Ru2 | −48.4 (3) |
Ru2—P1—Ru1—C18 | 136.1 (4) | C38—C37—S1—Ru2 | 126.5 (2) |
C7—P1—Ru1—S1 | −62.07 (13) | C14—Ru1—S1—C37 | −17.2 (3) |
C1—P1—Ru1—S1 | 173.04 (13) | C17—Ru1—S1—C37 | 78.76 (15) |
Ru2—P1—Ru1—S1 | 54.88 (3) | C16—Ru1—S1—C37 | 109.06 (17) |
C7—P1—Ru1—Ru2 | −116.95 (13) | C15—Ru1—S1—C37 | 126.4 (4) |
C1—P1—Ru1—Ru2 | 118.15 (13) | P1—Ru1—S1—C37 | −155.50 (11) |
C18—C13—Ru1—C14 | −133.9 (3) | C13—Ru1—S1—C37 | 8.63 (16) |
C19—C13—Ru1—C14 | 109.0 (5) | C18—Ru1—S1—C37 | 40.37 (14) |
C18—C13—Ru1—C17 | −27.6 (2) | Ru2—Ru1—S1—C37 | −101.87 (11) |
C14—C13—Ru1—C17 | 106.3 (2) | C14—Ru1—S1—Ru2 | 84.6 (2) |
C19—C13—Ru1—C17 | −144.7 (5) | C17—Ru1—S1—Ru2 | −179.38 (10) |
C18—C13—Ru1—C16 | −65.0 (2) | C16—Ru1—S1—Ru2 | −149.08 (13) |
C14—C13—Ru1—C16 | 68.9 (2) | C15—Ru1—S1—Ru2 | −131.7 (4) |
C19—C13—Ru1—C16 | 177.9 (5) | P1—Ru1—S1—Ru2 | −53.63 (3) |
C18—C13—Ru1—C15 | −102.4 (2) | C13—Ru1—S1—Ru2 | 110.49 (11) |
C14—C13—Ru1—C15 | 31.5 (2) | C18—Ru1—S1—Ru2 | 142.24 (10) |
C19—C13—Ru1—C15 | 140.5 (5) | C26—Ru2—S1—C37 | −74.43 (16) |
C18—C13—Ru1—P1 | −161.4 (2) | C25—Ru2—S1—C37 | −103.12 (17) |
C14—C13—Ru1—P1 | −27.5 (4) | C29—Ru2—S1—C37 | 16.3 (2) |
C19—C13—Ru1—P1 | 81.4 (5) | C30—Ru2—S1—C37 | −102.8 (5) |
C14—C13—Ru1—C18 | 133.9 (3) | P1—Ru2—S1—C37 | 160.86 (11) |
C19—C13—Ru1—C18 | −117.1 (6) | C28—Ru2—S1—C37 | −5.16 (15) |
C18—C13—Ru1—S1 | 63.8 (2) | C27—Ru2—S1—C37 | −36.54 (15) |
C14—C13—Ru1—S1 | −162.35 (18) | Ru1—Ru2—S1—C37 | 107.55 (11) |
C19—C13—Ru1—S1 | −53.4 (5) | C26—Ru2—S1—Ru1 | 178.02 (11) |
C18—C13—Ru1—Ru2 | 127.89 (19) | C25—Ru2—S1—Ru1 | 149.33 (13) |
C14—C13—Ru1—Ru2 | −98.2 (2) | C29—Ru2—S1—Ru1 | −91.27 (19) |
C19—C13—Ru1—Ru2 | 10.8 (5) | C30—Ru2—S1—Ru1 | 149.6 (5) |
C13—C18—Ru1—C14 | 28.5 (2) | P1—Ru2—S1—Ru1 | 53.31 (3) |
C17—C18—Ru1—C14 | −107.2 (3) | C28—Ru2—S1—Ru1 | −112.71 (10) |
C24—C18—Ru1—C14 | 143.2 (4) | C27—Ru2—S1—Ru1 | −144.09 (10) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1O···F2i | 0.84 | 2.12 | 2.841 (4) | 144 |
O1—H1O···F3i | 0.84 | 2.40 | 3.190 (4) | 157 |
Symmetry code: (i) −x+3/2, y+1/2, −z+1/2. |