Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049154/ng2156sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049154/ng2156Isup2.hkl |
CCDC reference: 630191
Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP in SHELTLTL (Bruker, 1998); software used to prepare material for publication: SHELXL97.
[Cr(C9H14Si)2] | F(000) = 752 |
Mr = 352.58 | Dx = 1.270 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 4816 reflections |
a = 6.4586 (2) Å | θ = 2.7–26.0° |
b = 16.7064 (6) Å | µ = 0.74 mm−1 |
c = 17.0965 (6) Å | T = 100 K |
V = 1844.71 (11) Å3 | Needle, orange |
Z = 4 | 0.25 × 0.09 × 0.04 mm |
Bruker APEX2 area-detector diffractometer | 3490 independent reflections |
Radiation source: rotating anode | 3230 reflections with I > 2σ(I) |
Multi-layer mirror monochromator | Rint = 0.030 |
φ and ω scans | θmax = 26.0°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −7→7 |
Tmin = 0.836, Tmax = 0.975 | k = −20→18 |
8279 measured reflections | l = −20→17 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.024 | H-atom parameters constrained |
wR(F2) = 0.067 | w = 1/[σ2(Fo2) + (0.0304P)2 + 0.1864P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max = 0.002 |
3490 reflections | Δρmax = 0.37 e Å−3 |
190 parameters | Δρmin = −0.22 e Å−3 |
0 restraints | Absolute structure: Flack (1983), 1446 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.003 (17) |
Experimental. 1H NMR (200 MHz, C6D6, 298 K): δ 0.27 (s, 18H, SiMe3), 4.21–4.26 (m, 4H, C6H5), 4.34 (m, 6H, C6H5). |
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 | ||
Cr1 | 0.20358 (5) | 0.401401 (19) | 0.382439 (18) | 0.01051 (9) | |
Si1 | 0.17410 (10) | 0.19701 (3) | 0.29508 (3) | 0.01382 (14) | |
C1 | 0.3158 (4) | 0.22168 (14) | 0.20288 (12) | 0.0223 (5) | |
H1A | 0.2833 | 0.1816 | 0.1629 | 0.033* | |
H1B | 0.4652 | 0.2216 | 0.2130 | 0.033* | |
H1C | 0.2733 | 0.2747 | 0.1844 | 0.033* | |
Si2 | 0.23039 (9) | 0.59753 (3) | 0.47780 (3) | 0.01335 (13) | |
C2 | 0.2631 (4) | 0.09619 (12) | 0.32887 (13) | 0.0220 (5) | |
H2A | 0.2349 | 0.0564 | 0.2881 | 0.033* | |
H2B | 0.1889 | 0.0815 | 0.3767 | 0.033* | |
H2C | 0.4122 | 0.0979 | 0.3395 | 0.033* | |
C3 | −0.1104 (4) | 0.19395 (14) | 0.27602 (13) | 0.0202 (5) | |
H3A | −0.1396 | 0.1549 | 0.2347 | 0.030* | |
H3B | −0.1578 | 0.2470 | 0.2594 | 0.030* | |
H3C | −0.1832 | 0.1783 | 0.3239 | 0.030* | |
C4 | 0.5089 (3) | 0.58934 (13) | 0.50617 (13) | 0.0187 (5) | |
H4A | 0.5369 | 0.6250 | 0.5504 | 0.028* | |
H4B | 0.5962 | 0.6046 | 0.4617 | 0.028* | |
H4C | 0.5398 | 0.5340 | 0.5213 | 0.028* | |
C5 | 0.1763 (4) | 0.70327 (13) | 0.44853 (13) | 0.0219 (5) | |
H5A | 0.2048 | 0.7390 | 0.4927 | 0.033* | |
H5B | 0.0306 | 0.7084 | 0.4332 | 0.033* | |
H5C | 0.2650 | 0.7179 | 0.4043 | 0.033* | |
C6 | 0.0646 (4) | 0.57160 (14) | 0.56335 (13) | 0.0218 (5) | |
H6A | 0.0957 | 0.6079 | 0.6068 | 0.033* | |
H6B | 0.0925 | 0.5163 | 0.5794 | 0.033* | |
H6C | −0.0815 | 0.5769 | 0.5488 | 0.033* | |
C11 | 0.2297 (3) | 0.27179 (11) | 0.37406 (12) | 0.0132 (4) | |
C12 | 0.4284 (3) | 0.30704 (12) | 0.38292 (13) | 0.0144 (4) | |
H12A | 0.5341 | 0.2945 | 0.3463 | 0.017* | |
C13 | 0.4725 (4) | 0.36016 (13) | 0.44463 (13) | 0.0162 (5) | |
H13A | 0.6070 | 0.3826 | 0.4496 | 0.019* | |
C14 | 0.3164 (4) | 0.37998 (12) | 0.49899 (12) | 0.0161 (5) | |
H14A | 0.3455 | 0.4158 | 0.5407 | 0.019* | |
C15 | 0.1182 (4) | 0.34670 (12) | 0.49122 (13) | 0.0161 (5) | |
H15A | 0.0124 | 0.3602 | 0.5275 | 0.019* | |
C16 | 0.0762 (3) | 0.29299 (12) | 0.42935 (12) | 0.0138 (5) | |
H16A | −0.0585 | 0.2706 | 0.4248 | 0.017* | |
C21 | 0.1759 (3) | 0.52965 (11) | 0.39308 (12) | 0.0131 (4) | |
C22 | 0.3324 (4) | 0.51008 (12) | 0.33785 (12) | 0.0151 (5) | |
H22A | 0.4666 | 0.5327 | 0.3434 | 0.018* | |
C23 | 0.2924 (4) | 0.45752 (12) | 0.27475 (12) | 0.0170 (5) | |
H23A | 0.3991 | 0.4451 | 0.2385 | 0.020* | |
C24 | 0.0946 (4) | 0.42359 (13) | 0.26570 (13) | 0.0181 (5) | |
H24A | 0.0676 | 0.3884 | 0.2233 | 0.022* | |
C25 | −0.0630 (4) | 0.44184 (13) | 0.31945 (13) | 0.0171 (5) | |
H25A | −0.1963 | 0.4186 | 0.3136 | 0.021* | |
C26 | −0.0236 (3) | 0.49469 (12) | 0.38218 (13) | 0.0137 (4) | |
H26A | −0.1319 | 0.5072 | 0.4178 | 0.016* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.01369 (17) | 0.00839 (15) | 0.00944 (17) | 0.00043 (13) | −0.00031 (13) | 0.00023 (12) |
Si1 | 0.0150 (3) | 0.0126 (3) | 0.0139 (3) | 0.0010 (2) | −0.0016 (2) | −0.0032 (2) |
C1 | 0.0204 (13) | 0.0269 (12) | 0.0195 (12) | 0.0024 (10) | 0.0026 (11) | −0.0044 (9) |
Si2 | 0.0152 (3) | 0.0108 (3) | 0.0140 (3) | 0.0009 (2) | −0.0007 (2) | −0.0008 (2) |
C2 | 0.0292 (15) | 0.0122 (10) | 0.0246 (12) | 0.0020 (11) | −0.0062 (10) | −0.0044 (10) |
C3 | 0.0176 (12) | 0.0214 (12) | 0.0215 (13) | −0.0020 (10) | −0.0029 (9) | −0.0049 (10) |
C4 | 0.0178 (12) | 0.0152 (12) | 0.0231 (12) | −0.0009 (9) | −0.0024 (9) | −0.0004 (10) |
C5 | 0.0303 (14) | 0.0151 (11) | 0.0204 (12) | 0.0060 (11) | −0.0051 (10) | −0.0024 (9) |
C6 | 0.0206 (14) | 0.0263 (13) | 0.0183 (13) | −0.0028 (10) | 0.0007 (10) | −0.0035 (10) |
C11 | 0.0194 (12) | 0.0072 (9) | 0.0130 (11) | 0.0015 (8) | −0.0018 (9) | 0.0009 (8) |
C12 | 0.0156 (11) | 0.0108 (10) | 0.0168 (12) | 0.0043 (9) | −0.0001 (9) | 0.0024 (9) |
C13 | 0.0173 (13) | 0.0108 (10) | 0.0205 (12) | −0.0001 (9) | −0.0071 (9) | 0.0025 (9) |
C14 | 0.0257 (13) | 0.0112 (10) | 0.0115 (10) | 0.0009 (9) | −0.0054 (10) | 0.0011 (8) |
C15 | 0.0245 (13) | 0.0123 (11) | 0.0116 (11) | 0.0033 (9) | 0.0026 (9) | 0.0025 (9) |
C16 | 0.0169 (12) | 0.0096 (10) | 0.0149 (11) | −0.0016 (9) | 0.0015 (9) | 0.0036 (9) |
C21 | 0.0165 (11) | 0.0084 (10) | 0.0143 (11) | 0.0017 (8) | 0.0010 (9) | 0.0017 (8) |
C22 | 0.0204 (13) | 0.0095 (10) | 0.0154 (12) | −0.0012 (9) | 0.0011 (10) | 0.0042 (8) |
C23 | 0.0275 (13) | 0.0128 (10) | 0.0106 (11) | 0.0016 (10) | 0.0031 (10) | 0.0041 (8) |
C24 | 0.0315 (14) | 0.0126 (11) | 0.0103 (12) | 0.0037 (10) | −0.0067 (10) | 0.0009 (8) |
C25 | 0.0187 (13) | 0.0143 (11) | 0.0183 (12) | 0.0023 (9) | −0.0073 (10) | 0.0024 (9) |
C26 | 0.0122 (11) | 0.0132 (10) | 0.0158 (12) | 0.0038 (8) | −0.0021 (9) | 0.0003 (9) |
Cr1—C22 | 2.138 (2) | C4—H4B | 0.9800 |
Cr1—C25 | 2.140 (2) | C4—H4C | 0.9800 |
Cr1—C26 | 2.140 (2) | C5—H5A | 0.9800 |
Cr1—C12 | 2.143 (2) | C5—H5B | 0.9800 |
Cr1—C23 | 2.144 (2) | C5—H5C | 0.9800 |
Cr1—C15 | 2.144 (2) | C6—H6A | 0.9800 |
Cr1—C16 | 2.145 (2) | C6—H6B | 0.9800 |
Cr1—C24 | 2.148 (2) | C6—H6C | 0.9800 |
Cr1—C13 | 2.150 (2) | C11—C16 | 1.415 (3) |
Cr1—C14 | 2.152 (2) | C11—C12 | 1.420 (3) |
Cr1—C21 | 2.1578 (19) | C12—C13 | 1.408 (3) |
Cr1—C11 | 2.1766 (19) | C12—H12A | 0.9500 |
Si1—C3 | 1.867 (2) | C13—C14 | 1.411 (3) |
Si1—C1 | 1.869 (2) | C13—H13A | 0.9500 |
Si1—C2 | 1.871 (2) | C14—C15 | 1.402 (3) |
Si1—C11 | 1.874 (2) | C14—H14A | 0.9500 |
C1—H1A | 0.9800 | C15—C16 | 1.413 (3) |
C1—H1B | 0.9800 | C15—H15A | 0.9500 |
C1—H1C | 0.9800 | C16—H16A | 0.9500 |
Si2—C6 | 1.864 (2) | C21—C22 | 1.422 (3) |
Si2—C4 | 1.868 (2) | C21—C26 | 1.427 (3) |
Si2—C5 | 1.869 (2) | C22—C23 | 1.415 (3) |
Si2—C21 | 1.873 (2) | C22—H22A | 0.9500 |
C2—H2A | 0.9800 | C23—C24 | 1.406 (3) |
C2—H2B | 0.9800 | C23—H23A | 0.9500 |
C2—H2C | 0.9800 | C24—C25 | 1.405 (3) |
C3—H3A | 0.9800 | C24—H24A | 0.9500 |
C3—H3B | 0.9800 | C25—C26 | 1.412 (3) |
C3—H3C | 0.9800 | C25—H25A | 0.9500 |
C4—H4A | 0.9800 | C26—H26A | 0.9500 |
C22—Cr1—C25 | 82.28 (9) | Si1—C3—H3C | 109.5 |
C22—Cr1—C26 | 69.37 (9) | H3A—C3—H3C | 109.5 |
C25—Cr1—C26 | 38.53 (8) | H3B—C3—H3C | 109.5 |
C22—Cr1—C12 | 111.24 (8) | Si2—C4—H4A | 109.5 |
C25—Cr1—C12 | 141.18 (8) | Si2—C4—H4B | 109.5 |
C26—Cr1—C12 | 179.37 (9) | H4A—C4—H4B | 109.5 |
C22—Cr1—C23 | 38.59 (8) | Si2—C4—H4C | 109.5 |
C25—Cr1—C23 | 69.21 (9) | H4A—C4—H4C | 109.5 |
C26—Cr1—C23 | 82.14 (9) | H4B—C4—H4C | 109.5 |
C12—Cr1—C23 | 98.26 (9) | Si2—C5—H5A | 109.5 |
C22—Cr1—C15 | 140.47 (8) | Si2—C5—H5B | 109.5 |
C25—Cr1—C15 | 111.35 (9) | H5A—C5—H5B | 109.5 |
C26—Cr1—C15 | 97.81 (9) | Si2—C5—H5C | 109.5 |
C12—Cr1—C15 | 81.80 (8) | H5A—C5—H5C | 109.5 |
C23—Cr1—C15 | 179.00 (9) | H5B—C5—H5C | 109.5 |
C22—Cr1—C16 | 178.92 (9) | Si2—C6—H6A | 109.5 |
C25—Cr1—C16 | 98.40 (8) | Si2—C6—H6B | 109.5 |
C26—Cr1—C16 | 110.65 (8) | H6A—C6—H6B | 109.5 |
C12—Cr1—C16 | 68.74 (8) | Si2—C6—H6C | 109.5 |
C23—Cr1—C16 | 142.46 (8) | H6A—C6—H6C | 109.5 |
C15—Cr1—C16 | 38.48 (8) | H6B—C6—H6C | 109.5 |
C22—Cr1—C24 | 69.50 (8) | C16—C11—C12 | 117.27 (19) |
C25—Cr1—C24 | 38.24 (9) | C16—C11—Si1 | 120.91 (16) |
C26—Cr1—C24 | 69.39 (8) | C12—C11—Si1 | 121.78 (16) |
C12—Cr1—C24 | 110.63 (8) | C16—C11—Cr1 | 69.68 (12) |
C23—Cr1—C24 | 38.23 (9) | C12—C11—Cr1 | 69.54 (11) |
C15—Cr1—C24 | 142.66 (9) | Si1—C11—Cr1 | 134.08 (10) |
C16—Cr1—C24 | 111.55 (8) | C13—C12—C11 | 121.6 (2) |
C22—Cr1—C13 | 97.70 (9) | C13—C12—Cr1 | 71.12 (12) |
C25—Cr1—C13 | 179.40 (9) | C11—C12—Cr1 | 72.09 (12) |
C26—Cr1—C13 | 142.01 (8) | C13—C12—H12A | 119.2 |
C12—Cr1—C13 | 38.28 (8) | C11—C12—H12A | 119.2 |
C23—Cr1—C13 | 110.40 (9) | Cr1—C12—H12A | 130.3 |
C15—Cr1—C13 | 69.04 (9) | C12—C13—C14 | 119.8 (2) |
C16—Cr1—C13 | 81.63 (8) | C12—C13—Cr1 | 70.60 (12) |
C24—Cr1—C13 | 141.19 (9) | C14—C13—Cr1 | 70.93 (13) |
C22—Cr1—C14 | 109.85 (8) | C12—C13—H13A | 120.1 |
C25—Cr1—C14 | 142.28 (9) | C14—C13—H13A | 120.1 |
C26—Cr1—C14 | 110.81 (8) | Cr1—C13—H13A | 131.1 |
C12—Cr1—C14 | 69.18 (8) | C15—C14—C13 | 119.8 (2) |
C23—Cr1—C14 | 141.01 (9) | C15—C14—Cr1 | 70.66 (13) |
C15—Cr1—C14 | 38.10 (8) | C13—C14—Cr1 | 70.79 (12) |
C16—Cr1—C14 | 69.10 (8) | C15—C14—H14A | 120.1 |
C24—Cr1—C14 | 179.24 (10) | C13—C14—H14A | 120.1 |
C13—Cr1—C14 | 38.28 (9) | Cr1—C14—H14A | 131.2 |
C22—Cr1—C21 | 38.65 (8) | C14—C15—C16 | 119.9 (2) |
C25—Cr1—C21 | 70.26 (8) | C14—C15—Cr1 | 71.24 (13) |
C26—Cr1—C21 | 38.77 (8) | C16—C15—Cr1 | 70.79 (12) |
C12—Cr1—C21 | 141.83 (8) | C14—C15—H15A | 120.1 |
C23—Cr1—C21 | 70.15 (8) | C16—C15—H15A | 120.1 |
C15—Cr1—C21 | 109.19 (8) | Cr1—C15—H15A | 130.5 |
C16—Cr1—C21 | 140.82 (8) | C15—C16—C11 | 121.6 (2) |
C24—Cr1—C21 | 83.10 (8) | C15—C16—Cr1 | 70.73 (12) |
C13—Cr1—C21 | 110.09 (8) | C11—C16—Cr1 | 72.10 (12) |
C14—Cr1—C21 | 96.61 (8) | C15—C16—H16A | 119.2 |
C22—Cr1—C11 | 142.30 (9) | C11—C16—H16A | 119.2 |
C25—Cr1—C11 | 110.08 (8) | Cr1—C16—H16A | 130.8 |
C26—Cr1—C11 | 141.02 (9) | C22—C21—C26 | 117.47 (19) |
C12—Cr1—C11 | 38.37 (8) | C22—C21—Si2 | 121.28 (17) |
C23—Cr1—C11 | 110.96 (8) | C26—C21—Si2 | 121.24 (16) |
C15—Cr1—C11 | 69.70 (8) | C22—C21—Cr1 | 69.92 (12) |
C16—Cr1—C11 | 38.22 (8) | C26—C21—Cr1 | 69.96 (11) |
C24—Cr1—C11 | 97.81 (8) | Si2—C21—Cr1 | 130.61 (11) |
C13—Cr1—C11 | 69.58 (8) | C23—C22—C21 | 121.3 (2) |
C14—Cr1—C11 | 82.49 (8) | C23—C22—Cr1 | 70.95 (12) |
C21—Cr1—C11 | 178.89 (8) | C21—C22—Cr1 | 71.43 (12) |
C3—Si1—C1 | 109.93 (11) | C23—C22—H22A | 119.4 |
C3—Si1—C2 | 109.37 (11) | C21—C22—H22A | 119.4 |
C1—Si1—C2 | 107.97 (10) | Cr1—C22—H22A | 131.1 |
C3—Si1—C11 | 109.43 (10) | C24—C23—C22 | 120.0 (2) |
C1—Si1—C11 | 111.51 (10) | C24—C23—Cr1 | 71.05 (13) |
C2—Si1—C11 | 108.59 (9) | C22—C23—Cr1 | 70.46 (12) |
Si1—C1—H1A | 109.5 | C24—C23—H23A | 120.0 |
Si1—C1—H1B | 109.5 | C22—C23—H23A | 120.0 |
H1A—C1—H1B | 109.5 | Cr1—C23—H23A | 131.3 |
Si1—C1—H1C | 109.5 | C25—C24—C23 | 119.9 (2) |
H1A—C1—H1C | 109.5 | C25—C24—Cr1 | 70.55 (12) |
H1B—C1—H1C | 109.5 | C23—C24—Cr1 | 70.72 (12) |
C6—Si2—C4 | 109.41 (11) | C25—C24—H24A | 120.0 |
C6—Si2—C5 | 108.81 (11) | C23—C24—H24A | 120.0 |
C4—Si2—C5 | 108.60 (11) | Cr1—C24—H24A | 131.5 |
C6—Si2—C21 | 110.99 (10) | C24—C25—C26 | 120.1 (2) |
C4—Si2—C21 | 109.72 (10) | C24—C25—Cr1 | 71.20 (13) |
C5—Si2—C21 | 109.27 (9) | C26—C25—Cr1 | 70.75 (12) |
Si1—C2—H2A | 109.5 | C24—C25—H25A | 119.9 |
Si1—C2—H2B | 109.5 | C26—C25—H25A | 119.9 |
H2A—C2—H2B | 109.5 | Cr1—C25—H25A | 130.8 |
Si1—C2—H2C | 109.5 | C25—C26—C21 | 121.2 (2) |
H2A—C2—H2C | 109.5 | C25—C26—Cr1 | 70.72 (12) |
H2B—C2—H2C | 109.5 | C21—C26—Cr1 | 71.27 (12) |
Si1—C3—H3A | 109.5 | C25—C26—H26A | 119.4 |
Si1—C3—H3B | 109.5 | C21—C26—H26A | 119.4 |
H3A—C3—H3B | 109.5 | Cr1—C26—H26A | 131.5 |
C3—Si1—C11—C16 | 24.34 (19) | C6—Si2—C21—C22 | −149.92 (17) |
C1—Si1—C11—C16 | 146.18 (17) | C4—Si2—C21—C22 | −28.88 (19) |
C2—Si1—C11—C16 | −94.98 (18) | C5—Si2—C21—C22 | 90.09 (19) |
C3—Si1—C11—C12 | −158.18 (17) | C6—Si2—C21—C26 | 29.2 (2) |
C1—Si1—C11—C12 | −36.3 (2) | C4—Si2—C21—C26 | 150.20 (16) |
C2—Si1—C11—C12 | 82.50 (18) | C5—Si2—C21—C26 | −90.84 (19) |
C3—Si1—C11—Cr1 | −66.60 (18) | C6—Si2—C21—Cr1 | −60.39 (18) |
C1—Si1—C11—Cr1 | 55.24 (19) | C4—Si2—C21—Cr1 | 60.65 (17) |
C2—Si1—C11—Cr1 | 174.08 (15) | C5—Si2—C21—Cr1 | 179.61 (14) |
C22—Cr1—C11—C16 | 178.46 (14) | C25—Cr1—C21—C22 | −102.71 (14) |
C25—Cr1—C11—C16 | −77.72 (14) | C26—Cr1—C21—C22 | −131.01 (19) |
C26—Cr1—C11—C16 | −48.46 (18) | C12—Cr1—C21—C22 | 49.30 (18) |
C12—Cr1—C11—C16 | 131.27 (19) | C23—Cr1—C21—C22 | −28.46 (13) |
C23—Cr1—C11—C16 | −152.37 (13) | C15—Cr1—C21—C22 | 150.74 (13) |
C15—Cr1—C11—C16 | 28.43 (12) | C16—Cr1—C21—C22 | 178.50 (14) |
C24—Cr1—C11—C16 | −115.17 (13) | C24—Cr1—C21—C22 | −65.57 (13) |
C13—Cr1—C11—C16 | 102.81 (14) | C13—Cr1—C21—C22 | 76.77 (14) |
C14—Cr1—C11—C16 | 65.54 (13) | C14—Cr1—C21—C22 | 113.73 (14) |
C22—Cr1—C11—C12 | 47.18 (19) | C22—Cr1—C21—C26 | 131.01 (19) |
C25—Cr1—C11—C12 | 151.01 (13) | C25—Cr1—C21—C26 | 28.30 (13) |
C26—Cr1—C11—C12 | −179.73 (14) | C12—Cr1—C21—C26 | −179.70 (14) |
C23—Cr1—C11—C12 | 76.36 (15) | C23—Cr1—C21—C26 | 102.55 (14) |
C15—Cr1—C11—C12 | −102.84 (14) | C15—Cr1—C21—C26 | −78.25 (14) |
C16—Cr1—C11—C12 | −131.27 (19) | C16—Cr1—C21—C26 | −50.49 (18) |
C24—Cr1—C11—C12 | 113.56 (14) | C24—Cr1—C21—C26 | 65.44 (13) |
C13—Cr1—C11—C12 | −28.46 (13) | C13—Cr1—C21—C26 | −152.22 (13) |
C14—Cr1—C11—C12 | −65.73 (13) | C14—Cr1—C21—C26 | −115.26 (14) |
C22—Cr1—C11—Si1 | −67.7 (2) | C22—Cr1—C21—Si2 | −114.5 (2) |
C25—Cr1—C11—Si1 | 36.10 (18) | C25—Cr1—C21—Si2 | 142.78 (17) |
C26—Cr1—C11—Si1 | 65.4 (2) | C26—Cr1—C21—Si2 | 114.5 (2) |
C12—Cr1—C11—Si1 | −114.9 (2) | C12—Cr1—C21—Si2 | −65.2 (2) |
C23—Cr1—C11—Si1 | −38.55 (19) | C23—Cr1—C21—Si2 | −142.97 (17) |
C15—Cr1—C11—Si1 | 142.26 (19) | C15—Cr1—C21—Si2 | 36.23 (18) |
C16—Cr1—C11—Si1 | 113.8 (2) | C16—Cr1—C21—Si2 | 64.0 (2) |
C24—Cr1—C11—Si1 | −1.34 (18) | C24—Cr1—C21—Si2 | 179.93 (16) |
C13—Cr1—C11—Si1 | −143.37 (18) | C13—Cr1—C21—Si2 | −37.74 (18) |
C14—Cr1—C11—Si1 | 179.36 (17) | C14—Cr1—C21—Si2 | −0.78 (16) |
C16—C11—C12—C13 | 0.8 (3) | C26—C21—C22—C23 | −0.4 (3) |
Si1—C11—C12—C13 | −176.79 (15) | Si2—C21—C22—C23 | 178.70 (15) |
Cr1—C11—C12—C13 | 53.24 (18) | Cr1—C21—C22—C23 | 52.63 (18) |
C16—C11—C12—Cr1 | −52.46 (17) | C26—C21—C22—Cr1 | −53.04 (17) |
Si1—C11—C12—Cr1 | 129.97 (14) | Si2—C21—C22—Cr1 | 126.07 (15) |
C22—Cr1—C12—C13 | 74.90 (14) | C25—Cr1—C22—C23 | −66.15 (14) |
C25—Cr1—C12—C13 | 179.56 (15) | C26—Cr1—C22—C23 | −103.73 (15) |
C23—Cr1—C12—C13 | 112.62 (14) | C12—Cr1—C22—C23 | 76.12 (15) |
C15—Cr1—C12—C13 | −66.37 (14) | C15—Cr1—C22—C23 | 179.45 (15) |
C16—Cr1—C12—C13 | −103.94 (14) | C24—Cr1—C22—C23 | −28.85 (14) |
C24—Cr1—C12—C13 | 150.11 (13) | C13—Cr1—C22—C23 | 113.24 (14) |
C14—Cr1—C12—C13 | −29.10 (13) | C14—Cr1—C22—C23 | 150.74 (14) |
C21—Cr1—C12—C13 | 44.37 (19) | C21—Cr1—C22—C23 | −134.1 (2) |
C11—Cr1—C12—C13 | −133.87 (19) | C11—Cr1—C22—C23 | 46.9 (2) |
C22—Cr1—C12—C11 | −151.23 (12) | C25—Cr1—C22—C21 | 67.91 (13) |
C25—Cr1—C12—C11 | −46.56 (19) | C26—Cr1—C22—C21 | 30.33 (13) |
C23—Cr1—C12—C11 | −113.51 (13) | C12—Cr1—C22—C21 | −149.83 (12) |
C15—Cr1—C12—C11 | 67.50 (13) | C23—Cr1—C22—C21 | 134.1 (2) |
C16—Cr1—C12—C11 | 29.93 (12) | C15—Cr1—C22—C21 | −46.49 (19) |
C24—Cr1—C12—C11 | −76.01 (14) | C24—Cr1—C22—C21 | 105.21 (14) |
C13—Cr1—C12—C11 | 133.87 (19) | C13—Cr1—C22—C21 | −112.70 (13) |
C14—Cr1—C12—C11 | 104.77 (14) | C14—Cr1—C22—C21 | −75.20 (14) |
C21—Cr1—C12—C11 | 178.24 (13) | C11—Cr1—C22—C21 | −179.07 (13) |
C11—C12—C13—C14 | −0.6 (3) | C21—C22—C23—C24 | 0.1 (3) |
Cr1—C12—C13—C14 | 53.06 (18) | Cr1—C22—C23—C24 | 52.91 (17) |
C11—C12—C13—Cr1 | −53.67 (18) | C21—C22—C23—Cr1 | −52.85 (18) |
C22—Cr1—C13—C12 | −114.76 (13) | C22—Cr1—C23—C24 | −133.1 (2) |
C26—Cr1—C13—C12 | 179.10 (14) | C25—Cr1—C23—C24 | −28.89 (13) |
C23—Cr1—C13—C12 | −77.06 (14) | C26—Cr1—C23—C24 | −66.49 (13) |
C15—Cr1—C13—C12 | 103.82 (14) | C12—Cr1—C23—C24 | 113.02 (13) |
C16—Cr1—C13—C12 | 66.10 (13) | C16—Cr1—C23—C24 | 47.4 (2) |
C24—Cr1—C13—C12 | −48.08 (19) | C13—Cr1—C23—C24 | 150.62 (13) |
C14—Cr1—C13—C12 | 132.79 (19) | C14—Cr1—C23—C24 | 179.97 (14) |
C21—Cr1—C13—C12 | −152.60 (12) | C21—Cr1—C23—C24 | −104.59 (14) |
C11—Cr1—C13—C12 | 28.52 (13) | C11—Cr1—C23—C24 | 75.46 (15) |
C22—Cr1—C13—C14 | 112.45 (13) | C25—Cr1—C23—C22 | 104.20 (15) |
C26—Cr1—C13—C14 | 46.30 (19) | C26—Cr1—C23—C22 | 66.60 (14) |
C12—Cr1—C13—C14 | −132.79 (19) | C12—Cr1—C23—C22 | −113.89 (14) |
C23—Cr1—C13—C14 | 150.14 (12) | C16—Cr1—C23—C22 | −179.54 (15) |
C15—Cr1—C13—C14 | −28.97 (12) | C24—Cr1—C23—C22 | 133.1 (2) |
C16—Cr1—C13—C14 | −66.70 (13) | C13—Cr1—C23—C22 | −76.29 (15) |
C24—Cr1—C13—C14 | 179.12 (13) | C14—Cr1—C23—C22 | −46.94 (19) |
C21—Cr1—C13—C14 | 74.60 (14) | C21—Cr1—C23—C22 | 28.50 (13) |
C11—Cr1—C13—C14 | −104.27 (14) | C11—Cr1—C23—C22 | −151.45 (13) |
C12—C13—C14—C15 | 0.0 (3) | C22—C23—C24—C25 | −0.1 (3) |
Cr1—C13—C14—C15 | 52.86 (18) | Cr1—C23—C24—C25 | 52.54 (18) |
C12—C13—C14—Cr1 | −52.91 (17) | C22—C23—C24—Cr1 | −52.64 (17) |
C22—Cr1—C14—C15 | 150.30 (12) | C22—Cr1—C24—C25 | −104.05 (15) |
C25—Cr1—C14—C15 | 46.81 (18) | C26—Cr1—C24—C25 | −29.19 (13) |
C26—Cr1—C14—C15 | 75.57 (13) | C12—Cr1—C24—C25 | 150.14 (13) |
C12—Cr1—C14—C15 | −103.75 (13) | C23—Cr1—C24—C25 | −133.15 (19) |
C23—Cr1—C14—C15 | 179.28 (14) | C15—Cr1—C24—C25 | 46.1 (2) |
C16—Cr1—C14—C15 | −29.42 (12) | C16—Cr1—C24—C25 | 75.68 (14) |
C13—Cr1—C14—C15 | −132.85 (18) | C13—Cr1—C24—C25 | 179.65 (14) |
C21—Cr1—C14—C15 | 112.86 (13) | C21—Cr1—C24—C25 | −66.67 (14) |
C11—Cr1—C14—C15 | −66.49 (13) | C11—Cr1—C24—C25 | 112.69 (13) |
C22—Cr1—C14—C13 | −76.85 (14) | C22—Cr1—C24—C23 | 29.10 (12) |
C25—Cr1—C14—C13 | 179.66 (14) | C25—Cr1—C24—C23 | 133.15 (19) |
C26—Cr1—C14—C13 | −151.57 (12) | C26—Cr1—C24—C23 | 103.96 (14) |
C12—Cr1—C14—C13 | 29.10 (12) | C12—Cr1—C24—C23 | −76.72 (14) |
C23—Cr1—C14—C13 | −47.87 (18) | C15—Cr1—C24—C23 | 179.26 (14) |
C15—Cr1—C14—C13 | 132.85 (18) | C16—Cr1—C24—C23 | −151.18 (12) |
C16—Cr1—C14—C13 | 103.43 (14) | C13—Cr1—C24—C23 | −47.21 (18) |
C21—Cr1—C14—C13 | −114.28 (13) | C21—Cr1—C24—C23 | 66.47 (13) |
C11—Cr1—C14—C13 | 66.36 (13) | C11—Cr1—C24—C23 | −114.16 (13) |
C13—C14—C15—C16 | 0.5 (3) | C23—C24—C25—C26 | 0.5 (3) |
Cr1—C14—C15—C16 | 53.42 (17) | Cr1—C24—C25—C26 | 53.12 (18) |
C13—C14—C15—Cr1 | −52.92 (18) | C23—C24—C25—Cr1 | −52.61 (18) |
C22—Cr1—C15—C14 | −47.08 (19) | C22—Cr1—C25—C24 | 66.48 (14) |
C25—Cr1—C15—C14 | −151.39 (12) | C26—Cr1—C25—C24 | 132.9 (2) |
C26—Cr1—C15—C14 | −113.97 (13) | C12—Cr1—C25—C24 | −48.0 (2) |
C12—Cr1—C15—C14 | 66.53 (12) | C23—Cr1—C25—C24 | 28.88 (12) |
C16—Cr1—C15—C14 | 132.49 (18) | C15—Cr1—C25—C24 | −152.00 (13) |
C24—Cr1—C15—C14 | 179.99 (14) | C16—Cr1—C25—C24 | −114.37 (14) |
C13—Cr1—C15—C14 | 29.10 (12) | C14—Cr1—C25—C24 | 179.12 (14) |
C21—Cr1—C15—C14 | −75.74 (14) | C21—Cr1—C25—C24 | 104.42 (14) |
C11—Cr1—C15—C14 | 104.23 (13) | C11—Cr1—C25—C24 | −76.70 (14) |
C22—Cr1—C15—C16 | −179.56 (14) | C22—Cr1—C25—C26 | −66.40 (13) |
C25—Cr1—C15—C16 | 76.13 (14) | C12—Cr1—C25—C26 | 179.10 (14) |
C26—Cr1—C15—C16 | 113.55 (13) | C23—Cr1—C25—C26 | −104.00 (14) |
C12—Cr1—C15—C16 | −65.95 (13) | C15—Cr1—C25—C26 | 75.12 (14) |
C24—Cr1—C15—C16 | 47.50 (19) | C16—Cr1—C25—C26 | 112.75 (13) |
C13—Cr1—C15—C16 | −103.38 (14) | C24—Cr1—C25—C26 | −132.9 (2) |
C14—Cr1—C15—C16 | −132.49 (18) | C14—Cr1—C25—C26 | 46.24 (19) |
C21—Cr1—C15—C16 | 151.78 (13) | C21—Cr1—C25—C26 | −28.46 (13) |
C11—Cr1—C15—C16 | −28.26 (13) | C11—Cr1—C25—C26 | 150.42 (13) |
C14—C15—C16—C11 | −0.3 (3) | C24—C25—C26—C21 | −0.9 (3) |
Cr1—C15—C16—C11 | 53.31 (18) | Cr1—C25—C26—C21 | 52.45 (18) |
C14—C15—C16—Cr1 | −53.63 (17) | C24—C25—C26—Cr1 | −53.33 (18) |
C12—C11—C16—C15 | −0.3 (3) | C22—C21—C26—C25 | 0.8 (3) |
Si1—C11—C16—C15 | 177.29 (15) | Si2—C21—C26—C25 | −178.30 (15) |
Cr1—C11—C16—C15 | −52.70 (18) | Cr1—C21—C26—C25 | −52.21 (17) |
C12—C11—C16—Cr1 | 52.39 (16) | C22—C21—C26—Cr1 | 53.01 (17) |
Si1—C11—C16—Cr1 | −130.01 (14) | Si2—C21—C26—Cr1 | −126.09 (14) |
C25—Cr1—C16—C15 | −113.94 (13) | C22—Cr1—C26—C25 | 104.02 (14) |
C26—Cr1—C16—C15 | −76.07 (14) | C23—Cr1—C26—C25 | 66.31 (14) |
C12—Cr1—C16—C15 | 104.10 (14) | C15—Cr1—C26—C25 | −114.70 (14) |
C23—Cr1—C16—C15 | 179.43 (16) | C16—Cr1—C26—C25 | −77.14 (14) |
C24—Cr1—C16—C15 | −151.26 (13) | C24—Cr1—C26—C25 | 28.99 (13) |
C13—Cr1—C16—C15 | 66.67 (14) | C13—Cr1—C26—C25 | 179.58 (15) |
C14—Cr1—C16—C15 | 29.15 (13) | C14—Cr1—C26—C25 | −151.79 (13) |
C21—Cr1—C16—C15 | −44.98 (19) | C21—Cr1—C26—C25 | 134.25 (19) |
C11—Cr1—C16—C15 | 134.14 (19) | C11—Cr1—C26—C25 | −47.48 (19) |
C25—Cr1—C16—C11 | 111.92 (13) | C22—Cr1—C26—C21 | −30.24 (12) |
C26—Cr1—C16—C11 | 149.79 (12) | C25—Cr1—C26—C21 | −134.25 (19) |
C12—Cr1—C16—C11 | −30.04 (13) | C23—Cr1—C26—C21 | −67.94 (13) |
C23—Cr1—C16—C11 | 45.3 (2) | C15—Cr1—C26—C21 | 111.05 (13) |
C15—Cr1—C16—C11 | −134.14 (19) | C16—Cr1—C26—C21 | 148.61 (12) |
C24—Cr1—C16—C11 | 74.60 (14) | C24—Cr1—C26—C21 | −105.27 (14) |
C13—Cr1—C16—C11 | −67.47 (13) | C13—Cr1—C26—C21 | 45.32 (19) |
C14—Cr1—C16—C11 | −104.99 (14) | C14—Cr1—C26—C21 | 73.95 (14) |
C21—Cr1—C16—C11 | −179.12 (13) | C11—Cr1—C26—C21 | 178.27 (13) |
Cr1—C11 | 2.1766 (19) | Cr1—C23 | 2.1441 (20) |
Cr1—C12 | 2.1432 (20) | Cr1—C24 | 2.1484 (21) |
Cr1—C13 | 2.1500 (22) | Cr1—C25 | 2.1400 (22) |
Cr1—C14 | 2.1517 (21) | Cr1—C26 | 2.1405 (21) |
Cr1—C15 | 2.1442 (22) | Cr1—X1 | 1.673 |
Cr1—C16 | 2.1449 (21) | Cr1—X2 | 1.664 |
Cr1—C21 | 2.1578 (19) | C11—Si1 | 1.8743 (20) |
Cr1—C22 | 2.1378 (21) | C21—Si2 | 1.8728 (21) |
Notes: (a) X1 = centroid of the six-membered ring C11–C16; (b) X2 = centroid of the six-membered ring C21–C26. |