Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026321/cf6301sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026321/cf6301Isup2.hkl |
CCDC reference: 227906
Data collection: COLLECT (Nonius, 1998); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXTL (Sheldrick, 2000); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
C60·2C4H4S | F(000) = 896 |
Mr = 888.86 | Dx = 1.716 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 6658 reflections |
a = 10.0300 (9) Å | θ = 1.0–23.0° |
b = 10.3536 (6) Å | µ = 0.22 mm−1 |
c = 16.7649 (13) Å | T = 120 K |
β = 98.817 (4)° | Block, red |
V = 1720.4 (2) Å3 | 0.10 × 0.05 × 0.05 mm |
Z = 2 |
Nonius KappaCCD diffractometer | 2372 independent reflections |
Radiation source: fine-focus sealed tube | 1513 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.118 |
Thin–slice ω and φ scans | θmax = 23.0°, θmin = 3.6° |
Absorption correction: multi-scan (Sortav; Blessing, 1995) | h = −10→10 |
Tmin = 0.822, Tmax = 0.993 | k = −11→11 |
12159 measured reflections | l = −18→18 |
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)] = 0.077 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.227 | H-atom parameters constrained |
S = 1.24 | w = 1/[σ2(Fo2) + (0.064P)2 + 5.4P] where P = (Fo2 + 2Fc2)/3 |
2372 reflections | (Δ/σ)max < 0.001 |
322 parameters | Δρmax = 0.28 e Å−3 |
14 restraints | Δρmin = −0.36 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
S1 | 0.4675 (4) | 0.1315 (4) | 0.8521 (3) | 0.0378 (12) | 0.40 |
C2S | 0.4185 (5) | 0.0002 (6) | 0.8884 (3) | 0.0448 (18) | 0.40 |
H2S | 0.3616 | −0.0014 | 0.9287 | 0.054* | 0.40 |
C3S | 0.4648 (11) | −0.1095 (12) | 0.8569 (8) | 0.080* | 0.40 |
H3S | 0.4467 | −0.1960 | 0.8707 | 0.096* | 0.40 |
C4S | 0.5585 (5) | −0.0615 (6) | 0.7898 (3) | 0.0375 (17) | 0.40 |
H4S | 0.6052 | −0.1150 | 0.7572 | 0.045* | 0.40 |
C5S | 0.5557 (5) | 0.0696 (6) | 0.7903 (3) | 0.0361 (17) | 0.40 |
H5S | 0.6026 | 0.1206 | 0.7565 | 0.043* | 0.40 |
S3 | 0.4715 (3) | −0.1296 (3) | 0.8521 (2) | 0.0436 (9) | 0.60 |
C4S' | 0.5585 (5) | −0.0615 (6) | 0.7898 (3) | 0.0375 (17) | 0.60 |
H4S' | 0.6075 | −0.1095 | 0.7556 | 0.045* | 0.60 |
C5S' | 0.5557 (5) | 0.0696 (6) | 0.7903 (3) | 0.0361 (17) | 0.60 |
H5S' | 0.6001 | 0.1261 | 0.7583 | 0.043* | 0.60 |
C1S' | 0.4600 (12) | 0.1113 (11) | 0.8576 (8) | 0.080* | 0.60 |
H1S' | 0.4382 | 0.1966 | 0.8721 | 0.096* | 0.60 |
C2S' | 0.4185 (5) | 0.0002 (6) | 0.8884 (3) | 0.0448 (18) | 0.60 |
H2S' | 0.3617 | −0.0007 | 0.9288 | 0.054* | 0.60 |
C1 | 0.7058 (6) | 0.0451 (7) | 0.5887 (4) | 0.0395 (18) | |
C2 | 0.6721 (6) | 0.1173 (7) | 0.5140 (4) | 0.0372 (18) | |
C3 | 0.7511 (7) | 0.2341 (6) | 0.5212 (5) | 0.0397 (18) | |
C4 | 0.8335 (7) | 0.2358 (6) | 0.6016 (4) | 0.0366 (17) | |
C5 | 0.8058 (7) | 0.1189 (7) | 0.6432 (4) | 0.0356 (17) | |
C6 | 0.9082 (7) | 0.0551 (7) | 0.6918 (4) | 0.0382 (18) | |
C7 | 0.9172 (7) | −0.0830 (6) | 0.6912 (4) | 0.0345 (17) | |
C8 | 0.8240 (7) | −0.1546 (7) | 0.6403 (4) | 0.0365 (17) | |
C9 | 0.7145 (7) | −0.0889 (7) | 0.5875 (4) | 0.0421 (19) | |
C10 | 0.6908 (6) | −0.1573 (7) | 0.5121 (5) | 0.0403 (18) | |
C11 | 0.6592 (6) | −0.0882 (7) | 0.4395 (4) | 0.0341 (17) | |
C12 | 0.6500 (6) | 0.0514 (7) | 0.4412 (4) | 0.0357 (17) | |
C13 | 0.7061 (6) | 0.1029 (6) | 0.3724 (4) | 0.0324 (16) | |
C14 | 0.7810 (7) | 0.2144 (7) | 0.3801 (4) | 0.0388 (18) | |
C15 | 0.8036 (7) | 0.2816 (6) | 0.4556 (4) | 0.0358 (17) | |
C16 | 0.9389 (8) | 0.3343 (6) | 0.4664 (5) | 0.043 (2) | |
C17 | 1.0164 (8) | 0.3343 (6) | 0.5417 (5) | 0.0420 (19) | |
C18 | 0.9634 (7) | 0.2857 (6) | 0.6101 (4) | 0.0355 (17) | |
C19 | 1.0716 (7) | 0.2204 (6) | 0.6626 (4) | 0.0381 (18) | |
C20 | 1.0461 (7) | 0.1082 (7) | 0.7024 (4) | 0.0362 (17) | |
C21 | 1.1378 (7) | −0.0005 (7) | 0.7075 (4) | 0.0369 (16) | |
C22 | 1.0587 (7) | −0.1189 (6) | 0.6993 (4) | 0.0344 (17) | |
C23 | 1.0976 (7) | −0.2246 (6) | 0.6571 (4) | 0.0346 (17) | |
C24 | 0.9992 (8) | −0.2971 (6) | 0.6044 (4) | 0.0405 (18) | |
C25 | 0.8639 (8) | −0.2620 (7) | 0.5964 (5) | 0.0439 (19) | |
C26 | 0.7819 (7) | −0.2649 (7) | 0.5161 (4) | 0.0394 (18) | |
C27 | 0.8399 (7) | −0.2995 (6) | 0.4503 (5) | 0.0420 (19) | |
C28 | 0.8077 (7) | −0.2300 (6) | 0.3744 (4) | 0.0367 (17) | |
C29 | 0.7193 (6) | −0.1255 (6) | 0.3695 (4) | 0.0326 (17) | |
C30 | 0.7474 (6) | −0.0090 (7) | 0.3283 (4) | 0.0353 (16) |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.031 (2) | 0.036 (3) | 0.048 (3) | −0.0086 (19) | 0.012 (2) | −0.002 (2) |
C2S | 0.033 (4) | 0.058 (5) | 0.046 (4) | 0.001 (4) | 0.016 (3) | −0.003 (4) |
C4S | 0.028 (4) | 0.046 (4) | 0.039 (4) | 0.007 (3) | 0.006 (3) | −0.008 (3) |
C5S | 0.028 (4) | 0.050 (5) | 0.029 (4) | −0.011 (3) | 0.000 (3) | 0.003 (3) |
S3 | 0.0398 (19) | 0.0389 (17) | 0.055 (2) | 0.0116 (14) | 0.0160 (15) | 0.0078 (14) |
C4S' | 0.028 (4) | 0.046 (4) | 0.039 (4) | 0.007 (3) | 0.006 (3) | −0.008 (3) |
C5S' | 0.028 (4) | 0.050 (5) | 0.029 (4) | −0.011 (3) | 0.000 (3) | 0.003 (3) |
C2S' | 0.033 (4) | 0.058 (5) | 0.046 (4) | 0.001 (4) | 0.016 (3) | −0.003 (4) |
C1 | 0.017 (4) | 0.065 (5) | 0.041 (4) | 0.000 (3) | 0.020 (3) | −0.003 (4) |
C2 | 0.014 (3) | 0.056 (5) | 0.041 (5) | 0.014 (3) | 0.005 (3) | −0.001 (4) |
C3 | 0.032 (4) | 0.034 (4) | 0.053 (5) | 0.017 (3) | 0.009 (4) | −0.006 (3) |
C4 | 0.038 (4) | 0.041 (4) | 0.032 (4) | 0.012 (3) | 0.008 (3) | −0.012 (3) |
C5 | 0.030 (4) | 0.054 (4) | 0.026 (4) | 0.009 (3) | 0.013 (3) | −0.008 (3) |
C6 | 0.042 (4) | 0.052 (4) | 0.025 (4) | 0.002 (3) | 0.019 (3) | −0.003 (3) |
C7 | 0.043 (4) | 0.044 (4) | 0.017 (4) | −0.004 (3) | 0.010 (3) | 0.006 (3) |
C8 | 0.026 (4) | 0.054 (4) | 0.033 (4) | −0.005 (3) | 0.012 (3) | 0.013 (4) |
C9 | 0.027 (4) | 0.064 (5) | 0.040 (5) | −0.010 (4) | 0.021 (3) | 0.004 (4) |
C10 | 0.017 (4) | 0.057 (5) | 0.047 (5) | −0.018 (3) | 0.006 (3) | 0.000 (4) |
C11 | 0.013 (3) | 0.054 (5) | 0.033 (4) | −0.006 (3) | −0.002 (3) | 0.001 (3) |
C12 | 0.011 (3) | 0.056 (5) | 0.037 (4) | 0.006 (3) | −0.004 (3) | 0.001 (3) |
C13 | 0.022 (4) | 0.044 (4) | 0.027 (4) | 0.011 (3) | −0.005 (3) | 0.001 (3) |
C14 | 0.037 (4) | 0.041 (4) | 0.038 (5) | 0.016 (3) | 0.007 (3) | 0.011 (3) |
C15 | 0.033 (4) | 0.033 (4) | 0.040 (5) | 0.013 (3) | 0.001 (3) | 0.004 (3) |
C16 | 0.055 (5) | 0.022 (4) | 0.052 (5) | 0.009 (3) | 0.009 (4) | 0.005 (3) |
C17 | 0.062 (5) | 0.023 (4) | 0.039 (5) | 0.000 (3) | 0.003 (4) | 0.001 (3) |
C18 | 0.042 (5) | 0.028 (4) | 0.037 (4) | 0.011 (3) | 0.007 (3) | −0.011 (3) |
C19 | 0.043 (5) | 0.035 (4) | 0.036 (4) | 0.000 (3) | 0.005 (4) | −0.013 (3) |
C20 | 0.047 (4) | 0.047 (4) | 0.013 (3) | 0.003 (4) | 0.002 (3) | −0.015 (3) |
C21 | 0.041 (4) | 0.045 (4) | 0.022 (3) | 0.000 (4) | −0.002 (3) | 0.001 (3) |
C22 | 0.035 (4) | 0.040 (4) | 0.027 (4) | −0.005 (3) | 0.002 (3) | 0.009 (3) |
C23 | 0.036 (4) | 0.036 (4) | 0.032 (4) | 0.000 (3) | 0.004 (3) | 0.016 (3) |
C24 | 0.055 (5) | 0.028 (4) | 0.037 (4) | −0.002 (3) | 0.001 (4) | 0.015 (3) |
C25 | 0.047 (5) | 0.040 (4) | 0.045 (5) | −0.016 (4) | 0.010 (4) | 0.017 (4) |
C26 | 0.030 (4) | 0.049 (4) | 0.037 (5) | −0.019 (3) | −0.001 (4) | 0.002 (3) |
C27 | 0.039 (5) | 0.023 (4) | 0.061 (5) | −0.013 (3) | −0.003 (4) | −0.003 (3) |
C28 | 0.035 (4) | 0.036 (4) | 0.035 (4) | −0.013 (3) | −0.005 (3) | −0.013 (3) |
C29 | 0.020 (4) | 0.042 (4) | 0.033 (4) | −0.010 (3) | −0.005 (3) | −0.002 (3) |
C30 | 0.023 (3) | 0.056 (4) | 0.023 (3) | −0.005 (3) | −0.010 (3) | 0.004 (3) |
S1—C5S | 1.596 (7) | C11—C29 | 1.451 (10) |
S1—C2S | 1.597 (8) | C12—C13 | 1.459 (10) |
C2S—C3S | 1.363 (13) | C13—C14 | 1.373 (10) |
C2S—H2S | 0.950 | C13—C30 | 1.467 (9) |
C3S—C4S | 1.649 (17) | C14—C15 | 1.433 (10) |
C3S—H3S | 0.950 | C14—C23i | 1.454 (10) |
C4S—C5S | 1.358 (9) | C15—C16 | 1.448 (10) |
C4S—H4S | 0.950 | C16—C17 | 1.378 (10) |
C5S—H5S | 0.950 | C16—C24i | 1.472 (10) |
C1S'—H1S' | 0.950 | C17—C18 | 1.427 (10) |
C1—C9 | 1.390 (10) | C17—C27i | 1.472 (10) |
C1—C2 | 1.453 (10) | C18—C19 | 1.455 (10) |
C1—C5 | 1.464 (10) | C19—C20 | 1.382 (10) |
C2—C12 | 1.387 (9) | C19—C28i | 1.447 (10) |
C2—C3 | 1.440 (10) | C20—C21 | 1.448 (9) |
C3—C15 | 1.380 (10) | C21—C30i | 1.382 (9) |
C3—C4 | 1.469 (10) | C21—C22 | 1.455 (9) |
C4—C18 | 1.388 (10) | C22—C23 | 1.391 (9) |
C4—C5 | 1.445 (10) | C23—C24 | 1.433 (10) |
C5—C6 | 1.378 (10) | C23—C14i | 1.454 (10) |
C6—C7 | 1.432 (10) | C24—C25 | 1.391 (10) |
C6—C20 | 1.473 (10) | C24—C16i | 1.472 (10) |
C7—C8 | 1.381 (9) | C25—C26 | 1.467 (10) |
C7—C22 | 1.453 (10) | C26—C27 | 1.370 (10) |
C8—C25 | 1.425 (10) | C27—C28 | 1.454 (10) |
C8—C9 | 1.468 (10) | C27—C17i | 1.472 (10) |
C9—C10 | 1.436 (10) | C28—C29 | 1.393 (9) |
C10—C11 | 1.406 (10) | C28—C19i | 1.447 (10) |
C10—C26 | 1.436 (10) | C29—C30 | 1.439 (9) |
C11—C12 | 1.448 (10) | C30—C21i | 1.382 (9) |
C5S—S1—C2S | 98.0 (4) | C13—C14—C15 | 120.1 (6) |
C3S—C2S—S1 | 114.7 (6) | C13—C14—C23i | 120.2 (6) |
C3S—C2S—H2S | 122.6 | C15—C14—C23i | 108.3 (6) |
S1—C2S—H2S | 122.6 | C3—C15—C14 | 120.2 (6) |
C2S—C3S—C4S | 106.1 (8) | C3—C15—C16 | 120.0 (6) |
C2S—C3S—H3S | 127.0 | C14—C15—C16 | 108.2 (6) |
C4S—C3S—H3S | 127.0 | C17—C16—C15 | 120.1 (7) |
C5S—C4S—C3S | 106.4 (6) | C17—C16—C24i | 119.4 (7) |
C5S—C4S—H4S | 126.8 | C15—C16—C24i | 107.7 (6) |
C3S—C4S—H4S | 126.8 | C16—C17—C18 | 120.6 (7) |
C4S—C5S—S1 | 114.8 (5) | C16—C17—C27i | 119.3 (7) |
C4S—C5S—H5S | 122.6 | C18—C17—C27i | 108.7 (6) |
S1—C5S—H5S | 122.6 | C4—C18—C17 | 120.5 (7) |
C9—C1—C2 | 120.5 (7) | C4—C18—C19 | 119.3 (6) |
C9—C1—C5 | 119.4 (7) | C17—C18—C19 | 108.3 (6) |
C2—C1—C5 | 108.4 (6) | C20—C19—C28i | 119.6 (6) |
C12—C2—C3 | 119.9 (7) | C20—C19—C18 | 120.4 (6) |
C12—C2—C1 | 119.3 (6) | C28i—C19—C18 | 107.7 (6) |
C3—C2—C1 | 107.9 (6) | C19—C20—C21 | 121.3 (6) |
C15—C3—C2 | 120.3 (7) | C19—C20—C6 | 119.7 (6) |
C15—C3—C4 | 119.8 (6) | C21—C20—C6 | 107.0 (6) |
C2—C3—C4 | 108.2 (6) | C30i—C21—C20 | 118.9 (6) |
C18—C4—C5 | 120.6 (6) | C30i—C21—C22 | 119.8 (6) |
C18—C4—C3 | 119.1 (6) | C20—C21—C22 | 108.5 (6) |
C5—C4—C3 | 108.1 (6) | C23—C22—C7 | 120.0 (6) |
C6—C5—C4 | 120.4 (6) | C23—C22—C21 | 121.3 (6) |
C6—C5—C1 | 119.8 (6) | C7—C22—C21 | 107.7 (6) |
C4—C5—C1 | 107.4 (6) | C22—C23—C24 | 120.4 (6) |
C5—C6—C7 | 121.1 (7) | C22—C23—C14i | 118.7 (6) |
C5—C6—C20 | 119.5 (6) | C24—C23—C14i | 108.5 (6) |
C7—C6—C20 | 108.4 (6) | C25—C24—C23 | 119.5 (7) |
C8—C7—C6 | 120.2 (7) | C25—C24—C16i | 121.1 (7) |
C8—C7—C22 | 118.7 (6) | C23—C24—C16i | 107.4 (6) |
C6—C7—C22 | 108.4 (6) | C24—C25—C8 | 120.1 (7) |
C7—C8—C25 | 121.4 (6) | C24—C25—C26 | 118.9 (7) |
C7—C8—C9 | 119.8 (6) | C8—C25—C26 | 109.1 (6) |
C25—C8—C9 | 107.1 (6) | C27—C26—C10 | 120.8 (7) |
C1—C9—C10 | 120.2 (7) | C27—C26—C25 | 119.8 (7) |
C1—C9—C8 | 119.8 (7) | C10—C26—C25 | 106.8 (6) |
C10—C9—C8 | 108.0 (6) | C26—C27—C28 | 120.6 (7) |
C11—C10—C9 | 119.7 (7) | C26—C27—C17i | 121.4 (7) |
C11—C10—C26 | 119.4 (7) | C28—C27—C17i | 106.5 (7) |
C9—C10—C26 | 108.9 (6) | C29—C28—C19i | 119.2 (6) |
C10—C11—C12 | 119.8 (7) | C29—C28—C27 | 119.4 (7) |
C10—C11—C29 | 119.9 (6) | C19i—C28—C27 | 108.7 (6) |
C12—C11—C29 | 108.4 (6) | C28—C29—C30 | 120.7 (6) |
C2—C12—C11 | 120.4 (7) | C28—C29—C11 | 119.8 (6) |
C2—C12—C13 | 119.1 (6) | C30—C29—C11 | 107.5 (6) |
C11—C12—C13 | 108.4 (6) | C21i—C30—C29 | 120.4 (6) |
C14—C13—C12 | 120.3 (6) | C21i—C30—C13 | 118.8 (6) |
C14—C13—C30 | 121.2 (6) | C29—C30—C13 | 109.2 (5) |
C12—C13—C30 | 106.4 (6) | ||
C5S—S1—C2S—C3S | −0.01 (17) | C15—C16—C17—C27i | 137.9 (7) |
S1—C2S—C3S—C4S | −0.03 (19) | C24i—C16—C17—C27i | 1.1 (9) |
C2S—C3S—C4S—C5S | 0.1 (4) | C5—C4—C18—C17 | 137.6 (7) |
C3S—C4S—C5S—S1 | −0.1 (4) | C3—C4—C18—C17 | −0.3 (9) |
C2S—S1—C5S—C4S | 0.0 (4) | C5—C4—C18—C19 | −1.0 (9) |
C9—C1—C2—C12 | −0.7 (10) | C3—C4—C18—C19 | −138.9 (6) |
C5—C1—C2—C12 | 142.2 (6) | C16—C17—C18—C4 | 1.0 (10) |
C9—C1—C2—C3 | −142.2 (6) | C27i—C17—C18—C4 | −142.2 (6) |
C5—C1—C2—C3 | 0.7 (7) | C16—C17—C18—C19 | 143.6 (6) |
C12—C2—C3—C15 | 0.8 (9) | C27i—C17—C18—C19 | 0.4 (7) |
C1—C2—C3—C15 | 142.0 (6) | C4—C18—C19—C20 | 1.3 (9) |
C12—C2—C3—C4 | −142.0 (6) | C17—C18—C19—C20 | −141.8 (6) |
C1—C2—C3—C4 | −0.8 (7) | C4—C18—C19—C28i | 143.3 (6) |
C15—C3—C4—C18 | 0.2 (9) | C17—C18—C19—C28i | 0.2 (7) |
C2—C3—C4—C18 | 143.3 (6) | C28i—C19—C20—C21 | −0.2 (9) |
C15—C3—C4—C5 | −142.4 (6) | C18—C19—C20—C21 | 137.4 (6) |
C2—C3—C4—C5 | 0.7 (7) | C28i—C19—C20—C6 | −138.0 (7) |
C18—C4—C5—C6 | −0.2 (9) | C18—C19—C20—C6 | −0.4 (9) |
C3—C4—C5—C6 | 141.7 (6) | C5—C6—C20—C19 | −0.9 (9) |
C18—C4—C5—C1 | −142.1 (6) | C7—C6—C20—C19 | 143.5 (6) |
C3—C4—C5—C1 | −0.2 (7) | C5—C6—C20—C21 | −144.0 (6) |
C9—C1—C5—C6 | 0.9 (9) | C7—C6—C20—C21 | 0.4 (7) |
C2—C1—C5—C6 | −142.5 (6) | C19—C20—C21—C30i | −0.1 (9) |
C9—C1—C5—C4 | 143.1 (6) | C6—C20—C21—C30i | 142.3 (6) |
C2—C1—C5—C4 | −0.3 (7) | C19—C20—C21—C22 | −141.7 (6) |
C4—C5—C6—C7 | −138.6 (7) | C6—C20—C21—C22 | 0.7 (7) |
C1—C5—C6—C7 | −1.3 (10) | C8—C7—C22—C23 | −0.8 (9) |
C4—C5—C6—C20 | 1.2 (9) | C6—C7—C22—C23 | −142.6 (6) |
C1—C5—C6—C20 | 138.5 (6) | C8—C7—C22—C21 | 143.5 (6) |
C5—C6—C7—C8 | 1.3 (10) | C6—C7—C22—C21 | 1.7 (8) |
C20—C6—C7—C8 | −142.4 (6) | C30i—C21—C22—C23 | 1.2 (9) |
C5—C6—C7—C22 | 142.4 (6) | C20—C21—C22—C23 | 142.3 (6) |
C20—C6—C7—C22 | −1.3 (8) | C30i—C21—C22—C7 | −142.7 (6) |
C6—C7—C8—C25 | 137.5 (7) | C20—C21—C22—C7 | −1.5 (7) |
C22—C7—C8—C25 | 0.2 (9) | C7—C22—C23—C24 | 1.1 (9) |
C6—C7—C8—C9 | −0.8 (10) | C21—C22—C23—C24 | −138.4 (6) |
C22—C7—C8—C9 | −138.0 (6) | C7—C22—C23—C14i | 138.8 (6) |
C2—C1—C9—C10 | 0.3 (10) | C21—C22—C23—C14i | −0.8 (9) |
C5—C1—C9—C10 | −138.6 (6) | C22—C23—C24—C25 | −0.8 (10) |
C2—C1—C9—C8 | 138.5 (6) | C14i—C23—C24—C25 | −142.2 (6) |
C5—C1—C9—C8 | −0.4 (10) | C22—C23—C24—C16i | 142.2 (6) |
C7—C8—C9—C1 | 0.4 (10) | C14i—C23—C24—C16i | 0.8 (7) |
C25—C8—C9—C1 | −143.1 (6) | C23—C24—C25—C8 | 0.1 (10) |
C7—C8—C9—C10 | 143.1 (6) | C16i—C24—C25—C8 | −137.7 (7) |
C25—C8—C9—C10 | −0.4 (7) | C23—C24—C25—C26 | 139.0 (7) |
C1—C9—C10—C11 | 0.2 (10) | C16i—C24—C25—C26 | 1.2 (10) |
C8—C9—C10—C11 | −142.3 (6) | C7—C8—C25—C24 | 0.1 (10) |
C1—C9—C10—C26 | 142.8 (6) | C9—C8—C25—C24 | 142.9 (6) |
C8—C9—C10—C26 | 0.2 (7) | C7—C8—C25—C26 | −142.4 (6) |
C9—C10—C11—C12 | −0.4 (9) | C9—C8—C25—C26 | 0.5 (7) |
C26—C10—C11—C12 | −139.0 (6) | C11—C10—C26—C27 | 1.0 (9) |
C9—C10—C11—C29 | 138.3 (6) | C9—C10—C26—C27 | −141.6 (6) |
C26—C10—C11—C29 | −0.4 (9) | C11—C10—C26—C25 | 142.7 (6) |
C3—C2—C12—C11 | 137.4 (7) | C9—C10—C26—C25 | 0.0 (7) |
C1—C2—C12—C11 | 0.6 (9) | C24—C25—C26—C27 | −1.2 (10) |
C3—C2—C12—C13 | −0.9 (9) | C8—C25—C26—C27 | 141.8 (7) |
C1—C2—C12—C13 | −137.7 (6) | C24—C25—C26—C10 | −143.3 (6) |
C10—C11—C12—C2 | 0.0 (9) | C8—C25—C26—C10 | −0.3 (7) |
C29—C11—C12—C2 | −142.9 (6) | C10—C26—C27—C28 | −1.5 (10) |
C10—C11—C12—C13 | 142.2 (6) | C25—C26—C27—C28 | −138.4 (7) |
C29—C11—C12—C13 | −0.7 (7) | C10—C26—C27—C17i | 136.9 (7) |
C2—C12—C13—C14 | 0.8 (9) | C25—C26—C27—C17i | 0.0 (10) |
C11—C12—C13—C14 | −142.0 (6) | C26—C27—C28—C29 | 1.4 (9) |
C2—C12—C13—C30 | 143.7 (6) | C17i—C27—C28—C29 | −142.4 (6) |
C11—C12—C13—C30 | 0.9 (7) | C26—C27—C28—C19i | 142.9 (6) |
C12—C13—C14—C15 | −0.6 (9) | C17i—C27—C28—C19i | −0.9 (7) |
C30—C13—C14—C15 | −138.0 (6) | C19i—C28—C29—C30 | −0.2 (9) |
C12—C13—C14—C23i | 138.7 (6) | C27—C28—C29—C30 | 137.3 (6) |
C30—C13—C14—C23i | 1.3 (9) | C19i—C28—C29—C11 | −138.3 (6) |
C2—C3—C15—C14 | −0.6 (9) | C27—C28—C29—C11 | −0.8 (9) |
C4—C3—C15—C14 | 138.0 (6) | C10—C11—C29—C28 | 0.3 (9) |
C2—C3—C15—C16 | −139.3 (7) | C12—C11—C29—C28 | 143.1 (6) |
C4—C3—C15—C16 | −0.7 (9) | C10—C11—C29—C30 | −142.6 (6) |
C13—C14—C15—C3 | 0.5 (9) | C12—C11—C29—C30 | 0.2 (7) |
C23i—C14—C15—C3 | −143.0 (6) | C28—C29—C30—C21i | 0.5 (9) |
C13—C14—C15—C16 | 143.5 (6) | C11—C29—C30—C21i | 143.1 (6) |
C23i—C14—C15—C16 | −0.1 (7) | C28—C29—C30—C13 | −142.2 (6) |
C3—C15—C16—C17 | 1.4 (10) | C11—C29—C30—C13 | 0.4 (6) |
C14—C15—C16—C17 | −141.7 (6) | C14—C13—C30—C21i | −1.6 (9) |
C3—C15—C16—C24i | 142.7 (6) | C12—C13—C30—C21i | −144.2 (6) |
C14—C15—C16—C24i | −0.4 (7) | C14—C13—C30—C29 | 141.8 (6) |
C15—C16—C17—C18 | −1.6 (10) | C12—C13—C30—C29 | −0.8 (6) |
C24i—C16—C17—C18 | −138.4 (7) |
Symmetry code: (i) −x+2, −y, −z+1. |