Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801017019/na6099sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536801017019/na6099Isup2.hkl |
CCDC reference: 177217
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.005 Å
- R factor = 0.049
- wR factor = 0.113
- Data-to-parameter ratio = 13.3
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _reflns_number_total 5012 Count of symmetry unique reflns 2630 Completeness (_total/calc) 190.57% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2382 Fraction of Friedel pairs measured 0.906 Are heavy atom types Z>Si present no ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases.
Data collection: COLLECT (Hooft, 1998); cell refinement: SCALEPACK (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998); data reduction: DENZO (Otwinowski & Minor, 1997), COLLECT and maXus (Mackay et al., 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CAMERON (Watkin et al., 1993); software used to prepare material for publication: WinGX (Farrugia, 1998).
C15H19FO4 | Dx = 1.292 Mg m−3 |
Mr = 282.30 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pna21 | Cell parameters from 23180 reflections |
a = 10.973 (2) Å | θ = 3.1–25.0° |
b = 12.764 (3) Å | µ = 0.10 mm−1 |
c = 20.721 (4) Å | T = 150 K |
V = 2902.2 (10) Å3 | Block, colourless |
Z = 8 | 0.10 × 0.10 × 0.10 mm |
F(000) = 1200 |
Nonius Kappa CCD area-detector diffractometer | 2859 reflections with I > 2σ(I) |
Radiation source: Nonius FR591 Rotating anode | Rint = 0.096 |
Graphite monochromator | θmax = 25.0°, θmin = 3.1° |
Detector resolution: 9.091 pixels mm1 pixels mm-1 | h = −11→13 |
φ and ω scans to fill the Ewald sphere | k = −13→15 |
23180 measured reflections | l = −22→24 |
5012 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)] = 0.049 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.113 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0381P)2] where P = (Fo2 + 2Fc2)/3 |
5012 reflections | (Δ/σ)max = 0.048 |
378 parameters | Δρmax = 0.16 e Å−3 |
1 restraint | Δρmin = −0.16 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 | ||
H03 | 0.281 (5) | 0.455 (3) | 0.498 (3) | 0.12 (2)* | |
H05 | 0.378 (3) | 0.433 (3) | 0.606 (2) | 0.059 (14)* | |
H07 | 0.170 (4) | 0.317 (3) | 0.524 (3) | 0.12 (2)* | |
H01 | 0.101 (8) | 0.467 (7) | 0.390 (5) | 0.29 (5)* | |
F1 | 0.9054 (2) | 0.6714 (2) | 0.35904 (15) | 0.1113 (10) | |
O1 | 0.0690 (3) | 0.4227 (3) | 0.35724 (17) | 0.0885 (9) | |
O2 | 0.3240 (2) | 0.43508 (15) | 0.37016 (13) | 0.0562 (7) | |
O3 | 0.3327 (2) | 0.4025 (2) | 0.50992 (14) | 0.0688 (8) | |
O4 | 0.3905 (2) | 0.5942 (2) | 0.48140 (15) | 0.0830 (9) | |
C1 | 0.0825 (4) | 0.3644 (3) | 0.2500 (2) | 0.0832 (14) | |
H1A | 0.0055 | 0.3993 | 0.2395 | 0.125* | |
H1B | 0.0661 | 0.2930 | 0.2650 | 0.125* | |
H1C | 0.1341 | 0.3618 | 0.2114 | 0.125* | |
C2 | 0.1712 (4) | 0.5381 (3) | 0.2822 (3) | 0.0938 (15) | |
H2A | 0.0935 | 0.5717 | 0.2716 | 0.141* | |
H2B | 0.2241 | 0.5383 | 0.2441 | 0.141* | |
H2C | 0.2109 | 0.5767 | 0.3173 | 0.141* | |
C3 | 0.1483 (3) | 0.4259 (3) | 0.3033 (2) | 0.0599 (10) | |
C4 | 0.2670 (3) | 0.3738 (2) | 0.3201 (2) | 0.0574 (10) | |
H4 | 0.3209 | 0.3735 | 0.2812 | 0.069* | |
C5 | 0.2618 (4) | 0.2636 (3) | 0.3481 (3) | 0.0923 (16) | |
H5A | 0.1799 | 0.2491 | 0.3660 | 0.111* | |
H5B | 0.2798 | 0.2110 | 0.3143 | 0.111* | |
C6 | 0.3559 (3) | 0.2594 (3) | 0.4002 (2) | 0.0666 (11) | |
H6A | 0.4189 | 0.2064 | 0.3901 | 0.080* | |
H6B | 0.3181 | 0.2418 | 0.4422 | 0.080* | |
C7 | 0.4108 (3) | 0.3688 (2) | 0.40180 (18) | 0.0525 (10) | |
H7 | 0.4882 | 0.3687 | 0.3763 | 0.063* | |
C8 | 0.4357 (3) | 0.4150 (3) | 0.46785 (19) | 0.0528 (9) | |
H8 | 0.5066 | 0.3773 | 0.4872 | 0.063* | |
C9 | 0.4672 (4) | 0.5305 (3) | 0.4633 (2) | 0.0590 (10) | |
C10 | 0.5834 (3) | 0.5647 (3) | 0.43559 (19) | 0.0531 (9) | |
C11 | 0.6798 (3) | 0.4960 (3) | 0.42333 (19) | 0.0556 (10) | |
H11 | 0.6709 | 0.4237 | 0.4332 | 0.067* | |
C12 | 0.7878 (4) | 0.5316 (3) | 0.3971 (2) | 0.0651 (11) | |
H12 | 0.8528 | 0.4847 | 0.3880 | 0.078* | |
C13 | 0.7984 (4) | 0.6350 (4) | 0.3849 (2) | 0.0742 (12) | |
C14 | 0.7092 (5) | 0.7064 (3) | 0.3978 (2) | 0.0851 (14) | |
H14 | 0.7215 | 0.7789 | 0.3897 | 0.102* | |
C15 | 0.5991 (4) | 0.6701 (3) | 0.4233 (2) | 0.0715 (12) | |
H15 | 0.5350 | 0.7180 | 0.4322 | 0.086* | |
F2 | −0.3763 (2) | 0.69292 (18) | 0.59889 (14) | 0.1072 (10) | |
O5 | 0.4228 (3) | 0.4280 (2) | 0.63817 (17) | 0.0687 (8) | |
O6 | 0.1594 (2) | 0.43280 (16) | 0.64255 (12) | 0.0544 (7) | |
O7 | 0.1263 (3) | 0.2666 (2) | 0.54482 (15) | 0.0730 (9) | |
O8 | 0.0838 (2) | 0.4567 (2) | 0.49763 (14) | 0.0752 (8) | |
C16 | 0.4304 (4) | 0.4763 (3) | 0.7483 (2) | 0.0838 (13) | |
H16A | 0.4471 | 0.4031 | 0.7596 | 0.126* | |
H16B | 0.3865 | 0.5102 | 0.7838 | 0.126* | |
H16C | 0.5075 | 0.5131 | 0.7407 | 0.126* | |
C17 | 0.3274 (4) | 0.5927 (3) | 0.6677 (3) | 0.0864 (14) | |
H17A | 0.2785 | 0.5936 | 0.6282 | 0.130* | |
H17B | 0.4047 | 0.6292 | 0.6601 | 0.130* | |
H17C | 0.2826 | 0.6281 | 0.7024 | 0.130* | |
C18 | 0.3527 (3) | 0.4802 (3) | 0.6872 (2) | 0.0569 (10) | |
C19 | 0.2337 (3) | 0.4215 (2) | 0.6987 (2) | 0.0542 (9) | |
H19 | 0.1907 | 0.4527 | 0.7367 | 0.065* | |
C20 | 0.2415 (3) | 0.3037 (2) | 0.7072 (2) | 0.0645 (11) | |
H20A | 0.3063 | 0.2735 | 0.6796 | 0.077* | |
H20B | 0.2579 | 0.2850 | 0.7527 | 0.077* | |
C21 | 0.1168 (3) | 0.2657 (3) | 0.6863 (2) | 0.0633 (11) | |
H21A | 0.0640 | 0.2528 | 0.7242 | 0.076* | |
H21B | 0.1234 | 0.2003 | 0.6609 | 0.076* | |
C22 | 0.0659 (3) | 0.3547 (2) | 0.64493 (19) | 0.0538 (9) | |
H22 | −0.0079 | 0.3846 | 0.6665 | 0.065* | |
C23 | 0.0346 (3) | 0.3272 (3) | 0.57498 (19) | 0.0567 (10) | |
H23 | −0.0425 | 0.2855 | 0.5750 | 0.068* | |
C24 | 0.0111 (3) | 0.4291 (3) | 0.5388 (2) | 0.0541 (10) | |
C25 | −0.0923 (3) | 0.4969 (3) | 0.55743 (19) | 0.0502 (9) | |
C26 | −0.2003 (3) | 0.4575 (3) | 0.58240 (19) | 0.0580 (10) | |
H26 | −0.2079 | 0.3844 | 0.5901 | 0.070* | |
C27 | −0.2960 (3) | 0.5227 (3) | 0.5961 (2) | 0.0622 (11) | |
H27 | −0.3703 | 0.4957 | 0.6127 | 0.075* | |
C28 | −0.2819 (4) | 0.6274 (3) | 0.5853 (2) | 0.0682 (12) | |
C29 | −0.1778 (4) | 0.6701 (3) | 0.5614 (2) | 0.0692 (11) | |
H29 | −0.1707 | 0.7436 | 0.5551 | 0.083* | |
C30 | −0.0824 (3) | 0.6037 (3) | 0.5466 (2) | 0.0630 (11) | |
H30 | −0.0094 | 0.6315 | 0.5288 | 0.076* |
U11 | U22 | U33 | U12 | U13 | U23 | |
F1 | 0.102 (2) | 0.120 (2) | 0.112 (2) | −0.0515 (16) | 0.0059 (18) | 0.0066 (18) |
O1 | 0.0553 (17) | 0.139 (3) | 0.072 (2) | −0.0022 (17) | 0.0102 (18) | −0.010 (2) |
O2 | 0.0600 (16) | 0.0481 (12) | 0.0605 (18) | −0.0021 (12) | −0.0084 (13) | 0.0050 (12) |
O3 | 0.0618 (18) | 0.0861 (19) | 0.0585 (19) | 0.0050 (15) | 0.0154 (16) | 0.0016 (15) |
O4 | 0.0786 (19) | 0.0768 (17) | 0.094 (3) | 0.0223 (15) | 0.0129 (18) | −0.0191 (16) |
C1 | 0.077 (3) | 0.100 (3) | 0.073 (4) | −0.010 (2) | −0.012 (3) | −0.021 (3) |
C2 | 0.120 (4) | 0.069 (3) | 0.093 (4) | 0.001 (2) | −0.032 (3) | 0.015 (2) |
C3 | 0.056 (2) | 0.077 (3) | 0.047 (3) | −0.0027 (19) | −0.001 (2) | −0.003 (2) |
C4 | 0.057 (2) | 0.060 (2) | 0.055 (3) | −0.0079 (18) | −0.002 (2) | −0.0071 (19) |
C5 | 0.103 (4) | 0.057 (2) | 0.117 (4) | −0.009 (2) | −0.036 (3) | 0.003 (2) |
C6 | 0.068 (3) | 0.051 (2) | 0.081 (3) | 0.0061 (17) | 0.007 (3) | 0.002 (2) |
C7 | 0.046 (2) | 0.059 (2) | 0.053 (3) | 0.0054 (17) | 0.007 (2) | −0.0034 (18) |
C8 | 0.043 (2) | 0.065 (2) | 0.050 (3) | 0.0081 (17) | 0.008 (2) | 0.0024 (19) |
C9 | 0.058 (3) | 0.062 (2) | 0.057 (3) | 0.009 (2) | −0.005 (2) | −0.0032 (19) |
C10 | 0.061 (2) | 0.046 (2) | 0.052 (3) | 0.0007 (17) | −0.010 (2) | 0.0000 (17) |
C11 | 0.054 (2) | 0.053 (2) | 0.060 (3) | −0.0028 (18) | −0.010 (2) | −0.0045 (18) |
C12 | 0.059 (3) | 0.068 (2) | 0.068 (3) | −0.0102 (19) | −0.002 (2) | −0.004 (2) |
C13 | 0.066 (3) | 0.089 (3) | 0.068 (3) | −0.028 (3) | −0.006 (2) | 0.003 (2) |
C14 | 0.110 (4) | 0.059 (3) | 0.086 (4) | −0.015 (3) | −0.015 (3) | 0.009 (2) |
C15 | 0.081 (3) | 0.066 (3) | 0.067 (3) | 0.007 (2) | −0.011 (3) | 0.002 (2) |
F2 | 0.0923 (17) | 0.0889 (16) | 0.140 (3) | 0.0324 (14) | 0.0103 (19) | −0.0046 (16) |
O5 | 0.0529 (17) | 0.095 (2) | 0.058 (2) | 0.0003 (14) | 0.0054 (18) | −0.0081 (17) |
O6 | 0.0567 (15) | 0.0523 (13) | 0.0542 (18) | −0.0049 (11) | −0.0057 (14) | 0.0066 (11) |
O7 | 0.0700 (19) | 0.0668 (17) | 0.082 (2) | 0.0047 (15) | 0.0121 (18) | −0.0201 (17) |
O8 | 0.0657 (19) | 0.103 (2) | 0.057 (2) | 0.0025 (15) | 0.0132 (16) | 0.0101 (16) |
C16 | 0.066 (3) | 0.120 (3) | 0.065 (3) | −0.019 (2) | −0.012 (3) | −0.022 (3) |
C17 | 0.094 (3) | 0.063 (3) | 0.102 (4) | −0.021 (2) | 0.001 (3) | −0.007 (2) |
C18 | 0.053 (2) | 0.066 (2) | 0.052 (3) | −0.0069 (18) | 0.000 (2) | −0.015 (2) |
C19 | 0.055 (2) | 0.057 (2) | 0.051 (3) | −0.0015 (17) | −0.003 (2) | −0.0017 (18) |
C20 | 0.068 (3) | 0.067 (2) | 0.058 (3) | 0.0040 (19) | −0.009 (2) | 0.010 (2) |
C21 | 0.060 (3) | 0.055 (2) | 0.075 (3) | −0.0068 (17) | −0.003 (2) | 0.007 (2) |
C22 | 0.049 (2) | 0.052 (2) | 0.060 (3) | −0.0081 (17) | 0.004 (2) | −0.0005 (19) |
C23 | 0.046 (2) | 0.064 (2) | 0.059 (3) | −0.0068 (17) | 0.002 (2) | −0.013 (2) |
C24 | 0.048 (2) | 0.068 (2) | 0.046 (3) | −0.0114 (18) | −0.002 (2) | −0.0056 (19) |
C25 | 0.046 (2) | 0.055 (2) | 0.050 (2) | −0.0055 (16) | −0.002 (2) | 0.0001 (17) |
C26 | 0.052 (2) | 0.064 (2) | 0.058 (3) | −0.0017 (18) | 0.003 (2) | 0.0060 (19) |
C27 | 0.049 (2) | 0.074 (3) | 0.064 (3) | 0.0006 (19) | 0.003 (2) | 0.007 (2) |
C28 | 0.061 (3) | 0.073 (3) | 0.071 (3) | 0.010 (2) | 0.000 (2) | −0.003 (2) |
C29 | 0.077 (3) | 0.061 (2) | 0.070 (3) | −0.002 (2) | −0.002 (3) | 0.007 (2) |
C30 | 0.057 (2) | 0.071 (3) | 0.061 (3) | −0.009 (2) | 0.001 (2) | 0.004 (2) |
F1—C13 | 1.372 (5) | F2—C28 | 1.360 (4) |
O1—C3 | 1.417 (5) | O5—C18 | 1.437 (4) |
O1—H01 | 0.95 (10) | O5—H05 | 0.83 (4) |
O2—C7 | 1.433 (4) | O6—C19 | 1.429 (4) |
O2—C4 | 1.441 (4) | O6—C22 | 1.431 (3) |
O3—C8 | 1.436 (4) | O7—C23 | 1.414 (4) |
O3—H03 | 0.91 (4) | O7—H07 | 0.91 (5) |
O4—C9 | 1.229 (4) | O8—C24 | 1.219 (4) |
C1—C3 | 1.536 (5) | C16—C18 | 1.528 (5) |
C1—H1A | 0.9800 | C16—H16A | 0.9800 |
C1—H1B | 0.9800 | C16—H16B | 0.9800 |
C1—H1C | 0.9800 | C16—H16C | 0.9800 |
C2—C3 | 1.518 (5) | C17—C18 | 1.518 (5) |
C2—H2A | 0.9800 | C17—H17A | 0.9800 |
C2—H2B | 0.9800 | C17—H17B | 0.9800 |
C2—H2C | 0.9800 | C17—H17C | 0.9800 |
C3—C4 | 1.503 (5) | C18—C19 | 1.524 (5) |
C4—C5 | 1.522 (4) | C19—C20 | 1.516 (4) |
C4—H4 | 1.0000 | C19—H19 | 1.0000 |
C5—C6 | 1.495 (5) | C20—C21 | 1.515 (5) |
C5—H5A | 0.9900 | C20—H20A | 0.9900 |
C5—H5B | 0.9900 | C20—H20B | 0.9900 |
C6—C7 | 1.521 (4) | C21—C22 | 1.528 (5) |
C6—H6A | 0.9900 | C21—H21A | 0.9900 |
C6—H6B | 0.9900 | C21—H21B | 0.9900 |
C7—C8 | 1.515 (5) | C22—C23 | 1.530 (5) |
C7—H7 | 1.0000 | C22—H22 | 1.0000 |
C8—C9 | 1.517 (5) | C23—C24 | 1.524 (5) |
C8—H8 | 1.0000 | C23—H23 | 1.0000 |
C9—C10 | 1.465 (5) | C24—C25 | 1.478 (5) |
C10—C15 | 1.380 (5) | C25—C30 | 1.386 (4) |
C10—C11 | 1.396 (5) | C25—C26 | 1.388 (4) |
C11—C12 | 1.381 (5) | C26—C27 | 1.370 (5) |
C11—H11 | 0.9500 | C26—H26 | 0.9500 |
C12—C13 | 1.349 (5) | C27—C28 | 1.364 (5) |
C12—H12 | 0.9500 | C27—H27 | 0.9500 |
C13—C14 | 1.364 (6) | C28—C29 | 1.359 (5) |
C14—C15 | 1.397 (6) | C29—C30 | 1.381 (5) |
C14—H14 | 0.9500 | C29—H29 | 0.9500 |
C15—H15 | 0.9500 | C30—H30 | 0.9500 |
C3—O1—H01 | 108 (6) | C18—O5—H05 | 102 (3) |
C7—O2—C4 | 107.3 (2) | C19—O6—C22 | 108.1 (3) |
C8—O3—H03 | 105 (4) | C23—O7—H07 | 102 (3) |
C3—C1—H1A | 109.5 | C18—C16—H16A | 109.5 |
C3—C1—H1B | 109.5 | C18—C16—H16B | 109.5 |
H1A—C1—H1B | 109.5 | H16A—C16—H16B | 109.5 |
C3—C1—H1C | 109.5 | C18—C16—H16C | 109.5 |
H1A—C1—H1C | 109.5 | H16A—C16—H16C | 109.5 |
H1B—C1—H1C | 109.5 | H16B—C16—H16C | 109.5 |
C3—C2—H2A | 109.5 | C18—C17—H17A | 109.5 |
C3—C2—H2B | 109.5 | C18—C17—H17B | 109.5 |
H2A—C2—H2B | 109.5 | H17A—C17—H17B | 109.5 |
C3—C2—H2C | 109.5 | C18—C17—H17C | 109.5 |
H2A—C2—H2C | 109.5 | H17A—C17—H17C | 109.5 |
H2B—C2—H2C | 109.5 | H17B—C17—H17C | 109.5 |
O1—C3—C4 | 109.7 (3) | O5—C18—C17 | 110.4 (4) |
O1—C3—C2 | 110.9 (4) | O5—C18—C19 | 110.0 (3) |
C4—C3—C2 | 109.9 (3) | C17—C18—C19 | 110.5 (3) |
O1—C3—C1 | 105.3 (3) | O5—C18—C16 | 105.8 (3) |
C4—C3—C1 | 110.3 (3) | C17—C18—C16 | 110.7 (3) |
C2—C3—C1 | 110.6 (4) | C19—C18—C16 | 109.4 (3) |
O2—C4—C3 | 107.6 (3) | O6—C19—C20 | 103.1 (3) |
O2—C4—C5 | 104.1 (3) | O6—C19—C18 | 108.1 (3) |
C3—C4—C5 | 117.7 (3) | C20—C19—C18 | 117.2 (3) |
O2—C4—H4 | 109.1 | O6—C19—H19 | 109.4 |
C3—C4—H4 | 109.1 | C20—C19—H19 | 109.4 |
C5—C4—H4 | 109.1 | C18—C19—H19 | 109.4 |
C6—C5—C4 | 106.4 (3) | C21—C20—C19 | 103.4 (3) |
C6—C5—H5A | 110.4 | C21—C20—H20A | 111.1 |
C4—C5—H5A | 110.4 | C19—C20—H20A | 111.1 |
C6—C5—H5B | 110.4 | C21—C20—H20B | 111.1 |
C4—C5—H5B | 110.4 | C19—C20—H20B | 111.1 |
H5A—C5—H5B | 108.6 | H20A—C20—H20B | 109.0 |
C5—C6—C7 | 104.8 (3) | C20—C21—C22 | 104.7 (3) |
C5—C6—H6A | 110.8 | C20—C21—H21A | 110.8 |
C7—C6—H6A | 110.8 | C22—C21—H21A | 110.8 |
C5—C6—H6B | 110.8 | C20—C21—H21B | 110.8 |
C7—C6—H6B | 110.8 | C22—C21—H21B | 110.8 |
H6A—C6—H6B | 108.9 | H21A—C21—H21B | 108.9 |
O2—C7—C8 | 107.6 (3) | O6—C22—C21 | 106.0 (3) |
O2—C7—C6 | 105.6 (3) | O6—C22—C23 | 106.7 (3) |
C8—C7—C6 | 116.6 (3) | C21—C22—C23 | 116.3 (3) |
O2—C7—H7 | 108.9 | O6—C22—H22 | 109.2 |
C8—C7—H7 | 108.9 | C21—C22—H22 | 109.2 |
C6—C7—H7 | 108.9 | C23—C22—H22 | 109.2 |
O3—C8—C7 | 111.3 (3) | O7—C23—C24 | 111.7 (3) |
O3—C8—C9 | 109.0 (3) | O7—C23—C22 | 112.6 (3) |
C7—C8—C9 | 111.3 (3) | C24—C23—C22 | 108.0 (3) |
O3—C8—H8 | 108.4 | O7—C23—H23 | 108.1 |
C7—C8—H8 | 108.4 | C24—C23—H23 | 108.1 |
C9—C8—H8 | 108.4 | C22—C23—H23 | 108.1 |
O4—C9—C10 | 121.3 (3) | O8—C24—C25 | 121.1 (3) |
O4—C9—C8 | 117.9 (3) | O8—C24—C23 | 118.7 (3) |
C10—C9—C8 | 120.8 (3) | C25—C24—C23 | 120.1 (3) |
C15—C10—C11 | 118.9 (4) | C30—C25—C26 | 119.0 (3) |
C15—C10—C9 | 118.1 (3) | C30—C25—C24 | 118.2 (3) |
C11—C10—C9 | 123.0 (3) | C26—C25—C24 | 122.7 (3) |
C12—C11—C10 | 121.0 (3) | C27—C26—C25 | 120.7 (3) |
C12—C11—H11 | 119.5 | C27—C26—H26 | 119.6 |
C10—C11—H11 | 119.5 | C25—C26—H26 | 119.6 |
C13—C12—C11 | 118.0 (4) | C28—C27—C26 | 118.3 (3) |
C13—C12—H12 | 121.0 | C28—C27—H27 | 120.8 |
C11—C12—H12 | 121.0 | C26—C27—H27 | 120.8 |
C12—C13—C14 | 123.7 (4) | C29—C28—F2 | 118.0 (4) |
C12—C13—F1 | 118.5 (4) | C29—C28—C27 | 123.2 (4) |
C14—C13—F1 | 117.7 (4) | F2—C28—C27 | 118.8 (4) |
C13—C14—C15 | 118.3 (4) | C28—C29—C30 | 118.2 (4) |
C13—C14—H14 | 120.9 | C28—C29—H29 | 120.9 |
C15—C14—H14 | 120.9 | C30—C29—H29 | 120.9 |
C10—C15—C14 | 120.0 (4) | C29—C30—C25 | 120.5 (3) |
C10—C15—H15 | 120.0 | C29—C30—H30 | 119.7 |
C14—C15—H15 | 120.0 | C25—C30—H30 | 119.7 |
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H05···O3 | 0.83 (4) | 2.09 (4) | 2.854 (5) | 153 (3) |
O7—H07···O3 | 0.91 (5) | 2.11 (4) | 2.943 (4) | 150 (4) |
O1—H01···O8 | 0.95 (10) | 2.25 (11) | 2.946 (5) | 130 (7) |
O3—H03···O8 | 0.93 (8) | 2.17 (9) | 2.831 (5) | 127 (6) |
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