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
Key indicators
- Single-crystal X-ray study
- T = 120 K
- Mean (C-C) = 0.010 Å
- Disorder in solvent or counterion
- R factor = 0.077
- wR factor = 0.227
- Data-to-parameter ratio = 7.4
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.03 Deg.
Alert level B REFNR01_ALERT_3_B Ratio of reflections to parameters is < 8 for a centrosymmetric structure sine(theta)/lambda 0.5504 Proportion of unique data used 1.0000 Ratio reflections to parameters 7.3665 THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5504 PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6]..... 23.03 Deg. PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.99 PLAT088_ALERT_3_B Poor Data / Parameter Ratio .................... 7.37
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.822 0.993 Tmin' and Tmax expected: 0.978 0.989 RR' = 0.837 Please check that your absorption correction is appropriate. RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.118 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.12 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.84 PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ....... = 1 PLAT213_ALERT_2_C Atom C1 has ADP max/min Ratio ............. 3.20 oblate PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... C1S' PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... C3S PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C5S' PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C2S' PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C4S PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT320_ALERT_2_C Check Hybridisation of C1 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C2 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C3 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C4 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C5 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C6 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C7 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C8 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C9 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C10 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C11 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C12 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C13 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C14 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C15 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C16 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C17 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C18 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C19 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C20 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C21 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C22 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C23 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C24 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C25 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C26 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C27 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C28 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C29 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C30 in Main Residue . ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C1 - C9 = 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C2 - C12 = 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C3 - C15 = 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C4 - C18 = 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C5 - C6 = 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C7 - C8 = 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C13 - C14 = 1.37 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C16 - C17 = 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C19 - C20 = 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C21 - C30_a = 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C22 - C23 = 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C24 - C25 = 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C26 - C27 = 1.37 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C28 - C29 = 1.39 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C7 .. C19 = 3.17 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8
1 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 60 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 46 ALERT type 2 Indicator that the structure model may be wrong or deficient 12 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion
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. |
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