Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807020806/fl2123sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807020806/fl2123Isup2.hkl |
CCDC reference: 651371
Key indicators
- Single-crystal X-ray study
- T = 119 K
- Mean (C-C) = 0.002 Å
- R factor = 0.041
- wR factor = 0.115
- Data-to-parameter ratio = 20.3
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !
Alert level C PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 100 Ang. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT480_ALERT_4_C Long H...A H-Bond Reported H5B .. O1B .. 2.65 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 36.30 From the CIF: _reflns_number_total 10251 Count of symmetry unique reflns 10230 Completeness (_total/calc) 100.21% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 21 Fraction of Friedel pairs measured 0.002 Are heavy atom types Z>Si present no PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8B = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9A = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9B = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C10A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C10B = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C11A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C11B = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C13A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C13B = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14B = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C16A = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C16B = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17A = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17B = . R
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 17 ALERT level G = General alerts; check 17 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: HKL-2000 (Otwinowski & Minor, 1997); cell refinement: HKL-2000; data reduction: HKL-2000; program(s) used to solve structure: HKL-3000SM (Minor et al., 2006) and SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: HKL-3000SM and SHELXL97 (Sheldrick, 1997); molecular graphics: HKL-3000SM, ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 (Farrugia, 1997), Mercury (Macrae et al., 2006) and pyMOL (DeLano, 2002); software used to prepare material for publication: HKL-3000SM.
C22H29FO5 | F(000) = 1680 |
Mr = 392.45 | Dx = 1.342 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71074 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 131111 reflections |
a = 10.364 (1) Å | θ = 2.3–36.3° |
b = 16.157 (1) Å | µ = 0.10 mm−1 |
c = 23.206 (1) Å | T = 119 K |
V = 3885.9 (5) Å3 | Block, colorless |
Z = 8 | 0.34 × 0.34 × 0.15 mm |
Rigaku R-AXIS RAPID diffractometer | 10251 independent reflections |
Radiation source: fine-focus sealed tube | 9109 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.038 |
Detector resolution: 10 pixels mm-1 | θmax = 36.3°, θmin = 2.3° |
ω scans with χ offset | h = −17→17 |
Absorption correction: multi-scan (Otwinowski et al., 2003) | k = −26→26 |
Tmin = 0.97, Tmax = 0.99 | l = −38→38 |
131111 measured 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)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.115 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0748P)2 + 0.2977P] where P = (Fo2 + 2Fc2)/3 |
10251 reflections | (Δ/σ)max = 0.001 |
505 parameters | Δρmax = 0.50 e Å−3 |
0 restraints | Δρmin = −0.25 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 | ||
F1A | 0.08361 (7) | 0.89544 (5) | 0.41596 (3) | 0.02165 (13) | |
F1B | 0.05164 (7) | 0.37326 (4) | 0.57653 (3) | 0.02047 (13) | |
C9A | 0.22013 (10) | 0.88759 (6) | 0.41062 (4) | 0.01678 (16) | |
O3A | 0.11216 (8) | 0.83708 (5) | 0.59881 (4) | 0.02142 (15) | |
H3A | 0.0875 | 0.8388 | 0.6324 | 0.032* | |
O3B | 0.08584 (8) | 0.43189 (5) | 0.39814 (4) | 0.02110 (15) | |
H3B | 0.0608 | 0.4317 | 0.3646 | 0.032* | |
C17A | 0.24888 (10) | 0.84733 (6) | 0.59702 (4) | 0.01766 (16) | |
C8A | 0.27906 (11) | 0.95275 (6) | 0.45107 (4) | 0.01738 (17) | |
H8A | 0.3732 | 0.9507 | 0.4472 | 0.026* | |
C9B | 0.18791 (11) | 0.37802 (6) | 0.58430 (5) | 0.01816 (17) | |
C17B | 0.22251 (10) | 0.42290 (6) | 0.39933 (5) | 0.01844 (17) | |
C14B | 0.21721 (11) | 0.33694 (6) | 0.48130 (4) | 0.01852 (17) | |
H14B | 0.1229 | 0.3386 | 0.4783 | 0.028* | |
C13B | 0.26511 (10) | 0.42359 (6) | 0.46405 (5) | 0.01747 (16) | |
C14A | 0.24394 (10) | 0.93183 (6) | 0.51334 (4) | 0.01659 (16) | |
H14A | 0.1495 | 0.9309 | 0.5155 | 0.025* | |
C12B | 0.19858 (11) | 0.48670 (6) | 0.50332 (5) | 0.01949 (18) | |
H12A | 0.1067 | 0.4865 | 0.4953 | 0.029* | |
H12B | 0.2313 | 0.5415 | 0.4946 | 0.029* | |
C11B | 0.21999 (12) | 0.46857 (7) | 0.56801 (5) | 0.01978 (18) | |
H11B | 0.1624 | 0.5048 | 0.5900 | 0.030* | |
C13A | 0.29108 (10) | 0.84551 (6) | 0.53210 (4) | 0.01734 (16) | |
C8B | 0.24740 (12) | 0.31320 (6) | 0.54345 (5) | 0.01956 (18) | |
H8B | 0.3412 | 0.3126 | 0.5488 | 0.029* | |
O5A | 0.32169 (12) | 0.63033 (6) | 0.65231 (4) | 0.0308 (2) | |
H5A | 0.3908 | 0.6500 | 0.6628 | 0.046* | |
C1A | 0.18058 (13) | 0.84364 (7) | 0.30786 (5) | 0.0226 (2) | |
H1A | 0.1991 | 0.7880 | 0.3141 | 0.034* | |
O4B | 0.38428 (11) | 0.48725 (6) | 0.33973 (5) | 0.0317 (2) | |
C10A | 0.24647 (11) | 0.90651 (6) | 0.34536 (4) | 0.01881 (17) | |
C11A | 0.24485 (12) | 0.79717 (7) | 0.42916 (5) | 0.02135 (19) | |
H11A | 0.1852 | 0.7616 | 0.4077 | 0.032* | |
C20A | 0.31118 (12) | 0.77692 (7) | 0.63079 (5) | 0.02191 (19) | |
C10B | 0.20809 (13) | 0.35558 (7) | 0.64958 (5) | 0.02223 (19) | |
O2B | 0.34874 (10) | 0.48680 (6) | 0.58471 (4) | 0.02820 (18) | |
H2B | 0.3513 | 0.5328 | 0.5996 | 0.042* | |
C5A | 0.20082 (12) | 0.99387 (6) | 0.33383 (4) | 0.01996 (18) | |
C16B | 0.26858 (12) | 0.33623 (7) | 0.37843 (5) | 0.02160 (19) | |
H16B | 0.3591 | 0.3414 | 0.3667 | 0.032* | |
C5B | 0.15215 (13) | 0.26975 (7) | 0.65870 (5) | 0.0229 (2) | |
C4A | 0.11594 (12) | 1.01189 (7) | 0.29170 (5) | 0.02235 (19) | |
H4A | 0.0919 | 1.0668 | 0.2862 | 0.034* | |
C19B | 0.41347 (12) | 0.43243 (8) | 0.46732 (6) | 0.0257 (2) | |
H19A | 0.4531 | 0.3924 | 0.4424 | 0.039* | |
H19B | 0.4416 | 0.4232 | 0.5062 | 0.039* | |
H19C | 0.4379 | 0.4871 | 0.4554 | 0.039* | |
C12A | 0.22288 (13) | 0.78206 (7) | 0.49396 (5) | 0.02177 (19) | |
H12C | 0.1310 | 0.7838 | 0.5019 | 0.033* | |
H12D | 0.2537 | 0.7272 | 0.5038 | 0.033* | |
C16A | 0.29237 (11) | 0.93530 (6) | 0.61684 (4) | 0.01884 (17) | |
H16A | 0.3816 | 0.9316 | 0.6306 | 0.028* | |
O5B | 0.29680 (12) | 0.63950 (5) | 0.34436 (4) | 0.0318 (2) | |
H5B | 0.3618 | 0.6182 | 0.3307 | 0.048* | |
C1B | 0.14472 (15) | 0.41969 (7) | 0.68677 (5) | 0.0270 (2) | |
H1B | 0.1688 | 0.4747 | 0.6818 | 0.040* | |
C4B | 0.06454 (14) | 0.25336 (7) | 0.69976 (5) | 0.0257 (2) | |
H4B | 0.0339 | 0.1995 | 0.7037 | 0.039* | |
C20B | 0.28277 (12) | 0.49383 (7) | 0.36568 (5) | 0.02161 (19) | |
C15B | 0.26409 (14) | 0.27969 (7) | 0.43279 (5) | 0.0241 (2) | |
H15A | 0.2047 | 0.2340 | 0.4272 | 0.036* | |
H15B | 0.3489 | 0.2576 | 0.4415 | 0.036* | |
C15A | 0.29084 (13) | 0.98950 (7) | 0.56132 (5) | 0.02181 (19) | |
H15C | 0.2327 | 1.0361 | 0.5658 | 0.033* | |
H15D | 0.3766 | 1.0103 | 0.5528 | 0.033* | |
C7B | 0.19372 (16) | 0.22672 (7) | 0.55668 (5) | 0.0271 (2) | |
H7B1 | 0.1037 | 0.2247 | 0.5453 | 0.041* | |
H7B2 | 0.2401 | 0.1863 | 0.5338 | 0.041* | |
O1A | −0.01338 (11) | 0.96751 (6) | 0.21460 (4) | 0.0307 (2) | |
O2A | 0.37263 (11) | 0.77499 (6) | 0.41330 (4) | 0.0324 (2) | |
H2A | 0.3723 | 0.7289 | 0.3985 | 0.049* | |
O4A | 0.41569 (11) | 0.78190 (6) | 0.65434 (5) | 0.0330 (2) | |
C21B | 0.21451 (13) | 0.57690 (7) | 0.36620 (5) | 0.0244 (2) | |
H21A | 0.1371 | 0.5738 | 0.3428 | 0.037* | |
H21B | 0.1892 | 0.5906 | 0.4053 | 0.037* | |
C7A | 0.23357 (14) | 1.03992 (7) | 0.43523 (5) | 0.0231 (2) | |
H7A1 | 0.2791 | 1.0800 | 0.4588 | 0.035* | |
H7A2 | 0.1422 | 1.0449 | 0.4436 | 0.035* | |
C2A | 0.09687 (13) | 0.86269 (7) | 0.26599 (5) | 0.0241 (2) | |
H2A1 | 0.0612 | 0.8205 | 0.2438 | 0.036* | |
C3B | 0.01590 (15) | 0.31718 (8) | 0.73840 (5) | 0.0273 (2) | |
C21A | 0.24097 (14) | 0.69426 (7) | 0.63196 (5) | 0.0256 (2) | |
H21C | 0.1658 | 0.6986 | 0.6567 | 0.038* | |
H21D | 0.2115 | 0.6808 | 0.5934 | 0.038* | |
C19A | 0.43885 (12) | 0.83718 (9) | 0.52894 (6) | 0.0265 (2) | |
H19D | 0.4781 | 0.8780 | 0.5533 | 0.040* | |
H19E | 0.4668 | 0.8454 | 0.4899 | 0.040* | |
H19F | 0.4638 | 0.7829 | 0.5416 | 0.040* | |
O1B | −0.05234 (13) | 0.29994 (8) | 0.78023 (5) | 0.0386 (2) | |
C6B | 0.20442 (17) | 0.20294 (7) | 0.62058 (5) | 0.0299 (3) | |
H6B1 | 0.1570 | 0.1521 | 0.6273 | 0.045* | |
H6B2 | 0.2942 | 0.1930 | 0.6301 | 0.045* | |
C3A | 0.06030 (12) | 0.94872 (8) | 0.25444 (5) | 0.0233 (2) | |
C2B | 0.05556 (16) | 0.40251 (8) | 0.72672 (5) | 0.0293 (3) | |
H2B1 | 0.0181 | 0.4455 | 0.7474 | 0.044* | |
C18A | 0.39226 (13) | 0.90354 (9) | 0.32830 (5) | 0.0266 (2) | |
H18A | 0.4395 | 0.9428 | 0.3511 | 0.040* | |
H18B | 0.4013 | 0.9170 | 0.2882 | 0.040* | |
H18C | 0.4255 | 0.8490 | 0.3352 | 0.040* | |
C22A | 0.20958 (13) | 0.97057 (7) | 0.66510 (5) | 0.0248 (2) | |
H22A | 0.2143 | 0.9349 | 0.6981 | 0.037* | |
H22B | 0.1217 | 0.9745 | 0.6524 | 0.037* | |
H22C | 0.2406 | 1.0246 | 0.6753 | 0.037* | |
C22B | 0.19332 (17) | 0.30240 (8) | 0.32717 (5) | 0.0303 (3) | |
H22D | 0.2002 | 0.3402 | 0.2954 | 0.045* | |
H22E | 0.1042 | 0.2961 | 0.3376 | 0.045* | |
H22F | 0.2281 | 0.2496 | 0.3162 | 0.045* | |
C18B | 0.35245 (15) | 0.35250 (10) | 0.66832 (7) | 0.0363 (3) | |
H18D | 0.3973 | 0.3121 | 0.6456 | 0.054* | |
H18E | 0.3578 | 0.3376 | 0.7083 | 0.054* | |
H18F | 0.3911 | 0.4059 | 0.6627 | 0.054* | |
C6A | 0.25672 (14) | 1.05980 (7) | 0.37153 (5) | 0.0237 (2) | |
H6A1 | 0.2174 | 1.1126 | 0.3622 | 0.036* | |
H6A2 | 0.3487 | 1.0642 | 0.3644 | 0.036* |
U11 | U22 | U33 | U12 | U13 | U23 | |
F1A | 0.0173 (3) | 0.0250 (3) | 0.0227 (3) | −0.0003 (2) | −0.0010 (2) | −0.0021 (2) |
F1B | 0.0192 (3) | 0.0228 (3) | 0.0193 (3) | −0.0005 (2) | −0.0009 (2) | −0.0017 (2) |
C9A | 0.0177 (4) | 0.0147 (4) | 0.0179 (4) | 0.0004 (3) | −0.0004 (3) | −0.0024 (3) |
O3A | 0.0172 (3) | 0.0246 (4) | 0.0225 (3) | −0.0029 (3) | 0.0009 (3) | −0.0004 (3) |
O3B | 0.0186 (3) | 0.0245 (4) | 0.0201 (3) | 0.0013 (3) | 0.0011 (3) | 0.0006 (3) |
C17A | 0.0175 (4) | 0.0162 (4) | 0.0193 (4) | −0.0006 (3) | −0.0022 (3) | −0.0002 (3) |
C8A | 0.0196 (4) | 0.0146 (4) | 0.0179 (4) | −0.0014 (3) | 0.0006 (3) | −0.0028 (3) |
C9B | 0.0192 (4) | 0.0169 (4) | 0.0184 (4) | 0.0010 (3) | −0.0021 (3) | −0.0021 (3) |
C17B | 0.0178 (4) | 0.0171 (4) | 0.0204 (4) | 0.0005 (3) | 0.0035 (3) | 0.0004 (3) |
C14B | 0.0221 (4) | 0.0150 (4) | 0.0185 (4) | 0.0011 (3) | 0.0019 (3) | −0.0009 (3) |
C13B | 0.0175 (4) | 0.0144 (4) | 0.0205 (4) | 0.0005 (3) | 0.0020 (3) | −0.0005 (3) |
C14A | 0.0181 (4) | 0.0147 (4) | 0.0169 (4) | −0.0014 (3) | 0.0003 (3) | −0.0023 (3) |
C12B | 0.0226 (4) | 0.0149 (4) | 0.0209 (4) | 0.0007 (3) | 0.0007 (4) | −0.0009 (3) |
C11B | 0.0236 (5) | 0.0147 (4) | 0.0210 (4) | −0.0006 (3) | −0.0020 (4) | −0.0030 (3) |
C13A | 0.0172 (4) | 0.0157 (4) | 0.0191 (4) | 0.0007 (3) | −0.0015 (3) | −0.0020 (3) |
C8B | 0.0236 (5) | 0.0143 (4) | 0.0208 (4) | 0.0025 (3) | 0.0007 (4) | 0.0000 (3) |
O5A | 0.0410 (5) | 0.0171 (3) | 0.0343 (5) | 0.0020 (4) | −0.0085 (4) | 0.0006 (3) |
C1A | 0.0302 (5) | 0.0183 (4) | 0.0194 (4) | 0.0009 (4) | −0.0006 (4) | −0.0039 (3) |
O4B | 0.0309 (5) | 0.0277 (4) | 0.0365 (5) | 0.0019 (4) | 0.0169 (4) | 0.0048 (4) |
C10A | 0.0217 (4) | 0.0172 (4) | 0.0175 (4) | 0.0004 (3) | 0.0004 (3) | −0.0031 (3) |
C11A | 0.0287 (5) | 0.0153 (4) | 0.0201 (4) | 0.0024 (4) | −0.0010 (4) | −0.0032 (3) |
C20A | 0.0262 (5) | 0.0182 (4) | 0.0214 (4) | 0.0007 (4) | −0.0043 (4) | 0.0000 (4) |
C10B | 0.0290 (5) | 0.0186 (4) | 0.0191 (4) | 0.0017 (4) | −0.0047 (4) | −0.0009 (3) |
O2B | 0.0273 (4) | 0.0244 (4) | 0.0329 (4) | −0.0051 (3) | −0.0067 (4) | −0.0067 (3) |
C5A | 0.0252 (5) | 0.0169 (4) | 0.0178 (4) | −0.0008 (4) | 0.0022 (4) | −0.0016 (3) |
C16B | 0.0265 (5) | 0.0175 (4) | 0.0208 (4) | 0.0030 (4) | 0.0043 (4) | −0.0011 (3) |
C5B | 0.0334 (6) | 0.0184 (4) | 0.0169 (4) | 0.0031 (4) | −0.0018 (4) | −0.0004 (3) |
C4A | 0.0276 (5) | 0.0199 (4) | 0.0195 (4) | 0.0011 (4) | 0.0009 (4) | 0.0003 (3) |
C19B | 0.0186 (4) | 0.0271 (5) | 0.0314 (5) | −0.0006 (4) | 0.0012 (4) | −0.0003 (4) |
C12A | 0.0300 (5) | 0.0154 (4) | 0.0198 (4) | −0.0002 (4) | −0.0040 (4) | −0.0024 (3) |
C16A | 0.0201 (4) | 0.0176 (4) | 0.0188 (4) | −0.0012 (3) | −0.0034 (3) | −0.0021 (3) |
O5B | 0.0440 (6) | 0.0169 (3) | 0.0345 (5) | −0.0038 (4) | 0.0157 (4) | −0.0010 (3) |
C1B | 0.0441 (7) | 0.0190 (4) | 0.0179 (4) | 0.0034 (5) | −0.0070 (5) | −0.0041 (4) |
C4B | 0.0366 (6) | 0.0220 (5) | 0.0184 (4) | −0.0006 (5) | −0.0012 (4) | −0.0006 (4) |
C20B | 0.0245 (5) | 0.0191 (4) | 0.0213 (4) | −0.0006 (4) | 0.0047 (4) | 0.0005 (3) |
C15B | 0.0347 (6) | 0.0162 (4) | 0.0214 (4) | 0.0047 (4) | 0.0046 (4) | −0.0014 (3) |
C15A | 0.0307 (5) | 0.0165 (4) | 0.0183 (4) | −0.0045 (4) | −0.0005 (4) | −0.0027 (3) |
C7B | 0.0452 (7) | 0.0157 (4) | 0.0204 (4) | 0.0008 (5) | 0.0051 (5) | −0.0005 (4) |
O1A | 0.0342 (5) | 0.0330 (5) | 0.0250 (4) | −0.0014 (4) | −0.0078 (4) | 0.0034 (4) |
O2A | 0.0365 (5) | 0.0293 (4) | 0.0313 (4) | 0.0157 (4) | 0.0033 (4) | −0.0052 (4) |
O4A | 0.0340 (5) | 0.0256 (4) | 0.0395 (5) | 0.0012 (4) | −0.0192 (4) | 0.0014 (4) |
C21B | 0.0276 (5) | 0.0188 (4) | 0.0268 (5) | 0.0005 (4) | 0.0064 (4) | 0.0023 (4) |
C7A | 0.0348 (6) | 0.0154 (4) | 0.0191 (4) | 0.0003 (4) | 0.0012 (4) | −0.0017 (3) |
C2A | 0.0305 (5) | 0.0224 (5) | 0.0194 (4) | −0.0027 (4) | −0.0022 (4) | −0.0031 (4) |
C3B | 0.0360 (6) | 0.0292 (5) | 0.0167 (4) | 0.0046 (5) | −0.0013 (4) | −0.0021 (4) |
C21A | 0.0321 (6) | 0.0188 (4) | 0.0259 (5) | −0.0025 (4) | −0.0039 (4) | 0.0024 (4) |
C19A | 0.0178 (4) | 0.0326 (6) | 0.0291 (5) | 0.0062 (4) | −0.0005 (4) | −0.0013 (4) |
O1B | 0.0491 (7) | 0.0399 (5) | 0.0267 (4) | 0.0044 (5) | 0.0103 (5) | 0.0000 (4) |
C6B | 0.0500 (8) | 0.0174 (4) | 0.0223 (5) | 0.0065 (5) | 0.0064 (5) | 0.0013 (4) |
C3A | 0.0250 (5) | 0.0251 (5) | 0.0196 (4) | −0.0015 (4) | 0.0003 (4) | 0.0005 (4) |
C2B | 0.0466 (8) | 0.0247 (5) | 0.0166 (4) | 0.0084 (5) | −0.0027 (5) | −0.0036 (4) |
C18A | 0.0236 (5) | 0.0317 (6) | 0.0245 (5) | 0.0016 (4) | 0.0055 (4) | −0.0023 (4) |
C22A | 0.0318 (6) | 0.0234 (5) | 0.0191 (4) | 0.0003 (4) | −0.0002 (4) | −0.0037 (4) |
C22B | 0.0446 (7) | 0.0223 (5) | 0.0240 (5) | 0.0021 (5) | −0.0010 (5) | −0.0045 (4) |
C18B | 0.0314 (6) | 0.0398 (7) | 0.0375 (7) | −0.0005 (6) | −0.0145 (6) | 0.0082 (6) |
C6A | 0.0354 (6) | 0.0172 (4) | 0.0186 (4) | −0.0037 (4) | 0.0006 (4) | −0.0013 (3) |
F1A—C9A | 1.4260 (13) | C16B—H16B | 0.9800 |
F1B—C9B | 1.4258 (13) | C5B—C4B | 1.3425 (18) |
C9A—C8A | 1.5371 (14) | C5B—C6B | 1.4970 (16) |
C9A—C11A | 1.5444 (15) | C4A—C3A | 1.4567 (17) |
C9A—C10A | 1.5690 (15) | C4A—H4A | 0.9300 |
O3A—C17A | 1.4273 (14) | C19B—H19A | 0.9600 |
O3A—H3A | 0.8200 | C19B—H19B | 0.9600 |
O3B—C17B | 1.4241 (14) | C19B—H19C | 0.9600 |
O3B—H3B | 0.8200 | C12A—H12C | 0.9700 |
C17A—C20A | 1.5249 (15) | C12A—H12D | 0.9700 |
C17A—C16A | 1.5605 (15) | C16A—C22A | 1.5215 (16) |
C17A—C13A | 1.5690 (15) | C16A—C15A | 1.5580 (15) |
C8A—C14A | 1.5279 (14) | C16A—H16A | 0.9800 |
C8A—C7A | 1.5300 (15) | O5B—C21B | 1.4167 (15) |
C8A—H8A | 0.9800 | O5B—H5B | 0.8200 |
C9B—C8B | 1.5413 (15) | C1B—C2B | 1.338 (2) |
C9B—C11B | 1.5472 (15) | C1B—H1B | 0.9300 |
C9B—C10B | 1.5715 (15) | C4B—C3B | 1.4564 (17) |
C17B—C20B | 1.5208 (15) | C4B—H4B | 0.9300 |
C17B—C16B | 1.5571 (15) | C20B—C21B | 1.5173 (16) |
C17B—C13B | 1.5654 (15) | C15B—H15A | 0.9700 |
C14B—C8B | 1.5247 (15) | C15B—H15B | 0.9700 |
C14B—C15B | 1.5359 (15) | C15A—H15C | 0.9700 |
C14B—C13B | 1.5384 (14) | C15A—H15D | 0.9700 |
C14B—H14B | 0.9800 | C7B—C6B | 1.5359 (17) |
C13B—C12B | 1.5315 (15) | C7B—H7B1 | 0.9700 |
C13B—C19B | 1.5460 (16) | C7B—H7B2 | 0.9700 |
C14A—C15A | 1.5312 (14) | O1A—C3A | 1.2369 (15) |
C14A—C13A | 1.5406 (14) | O2A—H2A | 0.8200 |
C14A—H14A | 0.9800 | C21B—H21A | 0.9700 |
C12B—C11B | 1.5454 (15) | C21B—H21B | 0.9700 |
C12B—H12A | 0.9700 | C7A—C6A | 1.5317 (16) |
C12B—H12B | 0.9700 | C7A—H7A1 | 0.9700 |
C11B—O2B | 1.4203 (15) | C7A—H7A2 | 0.9700 |
C11B—H11B | 0.9800 | C2A—C3A | 1.4654 (17) |
C13A—C12A | 1.5276 (15) | C2A—H2A1 | 0.9300 |
C13A—C19A | 1.5391 (16) | C3B—O1B | 1.2330 (17) |
C8B—C7B | 1.5349 (16) | C3B—C2B | 1.4640 (19) |
C8B—H8B | 0.9800 | C21A—H21C | 0.9700 |
O5A—C21A | 1.4106 (16) | C21A—H21D | 0.9700 |
O5A—H5A | 0.8200 | C19A—H19D | 0.9600 |
C1A—C2A | 1.3385 (17) | C19A—H19E | 0.9600 |
C1A—C10A | 1.5018 (15) | C19A—H19F | 0.9600 |
C1A—H1A | 0.9300 | C6B—H6B1 | 0.9700 |
O4B—C20B | 1.2169 (15) | C6B—H6B2 | 0.9700 |
C10A—C5A | 1.5125 (15) | C2B—H2B1 | 0.9300 |
C10A—C18A | 1.5627 (17) | C18A—H18A | 0.9600 |
C11A—O2A | 1.4205 (16) | C18A—H18B | 0.9600 |
C11A—C12A | 1.5404 (16) | C18A—H18C | 0.9600 |
C11A—H11A | 0.9800 | C22A—H22A | 0.9600 |
C20A—O4A | 1.2158 (16) | C22A—H22B | 0.9600 |
C20A—C21A | 1.5211 (17) | C22A—H22C | 0.9600 |
C10B—C1B | 1.4998 (17) | C22B—H22D | 0.9600 |
C10B—C5B | 1.5179 (17) | C22B—H22E | 0.9600 |
C10B—C18B | 1.5588 (19) | C22B—H22F | 0.9600 |
O2B—H2B | 0.8200 | C18B—H18D | 0.9600 |
C5A—C4A | 1.3469 (16) | C18B—H18E | 0.9600 |
C5A—C6A | 1.4953 (16) | C18B—H18F | 0.9600 |
C16B—C22B | 1.5239 (18) | C6A—H6A1 | 0.9700 |
C16B—C15B | 1.5582 (16) | C6A—H6A2 | 0.9700 |
F1A—C9A—C8A | 106.27 (8) | H19A—C19B—H19B | 109.5 |
F1A—C9A—C11A | 102.97 (9) | C13B—C19B—H19C | 109.5 |
C8A—C9A—C11A | 114.32 (9) | H19A—C19B—H19C | 109.5 |
F1A—C9A—C10A | 103.84 (8) | H19B—C19B—H19C | 109.5 |
C8A—C9A—C10A | 112.76 (8) | C13A—C12A—C11A | 113.00 (9) |
C11A—C9A—C10A | 115.11 (8) | C13A—C12A—H12C | 109.0 |
C17A—O3A—H3A | 109.5 | C11A—C12A—H12C | 109.0 |
C17B—O3B—H3B | 109.5 | C13A—C12A—H12D | 109.0 |
O3A—C17A—C20A | 108.59 (9) | C11A—C12A—H12D | 109.0 |
O3A—C17A—C16A | 112.57 (9) | H12C—C12A—H12D | 107.8 |
C20A—C17A—C16A | 113.93 (9) | C22A—C16A—C15A | 113.10 (9) |
O3A—C17A—C13A | 107.62 (8) | C22A—C16A—C17A | 113.28 (9) |
C20A—C17A—C13A | 111.19 (9) | C15A—C16A—C17A | 105.38 (8) |
C16A—C17A—C13A | 102.69 (8) | C22A—C16A—H16A | 108.3 |
C14A—C8A—C7A | 110.95 (8) | C15A—C16A—H16A | 108.3 |
C14A—C8A—C9A | 109.35 (8) | C17A—C16A—H16A | 108.3 |
C7A—C8A—C9A | 111.18 (9) | C21B—O5B—H5B | 109.5 |
C14A—C8A—H8A | 108.4 | C2B—C1B—C10B | 123.91 (12) |
C7A—C8A—H8A | 108.4 | C2B—C1B—H1B | 118.0 |
C9A—C8A—H8A | 108.4 | C10B—C1B—H1B | 118.0 |
F1B—C9B—C8B | 106.37 (8) | C5B—C4B—C3B | 122.10 (12) |
F1B—C9B—C11B | 103.47 (8) | C5B—C4B—H4B | 118.9 |
C8B—C9B—C11B | 113.96 (9) | C3B—C4B—H4B | 118.9 |
F1B—C9B—C10B | 103.96 (9) | O4B—C20B—C21B | 118.96 (11) |
C8B—C9B—C10B | 112.51 (9) | O4B—C20B—C17B | 122.91 (11) |
C11B—C9B—C10B | 115.16 (9) | C21B—C20B—C17B | 118.10 (10) |
O3B—C17B—C20B | 108.76 (9) | C14B—C15B—C16B | 104.46 (9) |
O3B—C17B—C16B | 112.99 (9) | C14B—C15B—H15A | 110.9 |
C20B—C17B—C16B | 113.06 (9) | C16B—C15B—H15A | 110.9 |
O3B—C17B—C13B | 107.37 (8) | C14B—C15B—H15B | 110.9 |
C20B—C17B—C13B | 111.81 (9) | C16B—C15B—H15B | 110.9 |
C16B—C17B—C13B | 102.64 (8) | H15A—C15B—H15B | 108.9 |
C8B—C14B—C15B | 118.48 (9) | C14A—C15A—C16A | 105.23 (8) |
C8B—C14B—C13B | 114.13 (9) | C14A—C15A—H15C | 110.7 |
C15B—C14B—C13B | 104.79 (9) | C16A—C15A—H15C | 110.7 |
C8B—C14B—H14B | 106.2 | C14A—C15A—H15D | 110.7 |
C15B—C14B—H14B | 106.2 | C16A—C15A—H15D | 110.7 |
C13B—C14B—H14B | 106.2 | H15C—C15A—H15D | 108.8 |
C12B—C13B—C14B | 107.80 (8) | C6B—C7B—C8B | 113.25 (11) |
C12B—C13B—C19B | 110.92 (9) | C6B—C7B—H7B1 | 108.9 |
C14B—C13B—C19B | 113.09 (9) | C8B—C7B—H7B1 | 108.9 |
C12B—C13B—C17B | 116.66 (9) | C6B—C7B—H7B2 | 108.9 |
C14B—C13B—C17B | 98.75 (8) | C8B—C7B—H7B2 | 108.9 |
C19B—C13B—C17B | 109.16 (9) | H7B1—C7B—H7B2 | 107.7 |
C8A—C14A—C15A | 118.52 (8) | C11A—O2A—H2A | 109.5 |
C8A—C14A—C13A | 113.08 (8) | O5B—C21B—C20B | 110.37 (10) |
C15A—C14A—C13A | 104.17 (8) | O5B—C21B—H21A | 109.6 |
C8A—C14A—H14A | 106.8 | C20B—C21B—H21A | 109.6 |
C15A—C14A—H14A | 106.8 | O5B—C21B—H21B | 109.6 |
C13A—C14A—H14A | 106.8 | C20B—C21B—H21B | 109.6 |
C13B—C12B—C11B | 112.78 (9) | H21A—C21B—H21B | 108.1 |
C13B—C12B—H12A | 109.0 | C8A—C7A—C6A | 112.13 (9) |
C11B—C12B—H12A | 109.0 | C8A—C7A—H7A1 | 109.2 |
C13B—C12B—H12B | 109.0 | C6A—C7A—H7A1 | 109.2 |
C11B—C12B—H12B | 109.0 | C8A—C7A—H7A2 | 109.2 |
H12A—C12B—H12B | 107.8 | C6A—C7A—H7A2 | 109.2 |
O2B—C11B—C12B | 111.14 (10) | H7A1—C7A—H7A2 | 107.9 |
O2B—C11B—C9B | 109.35 (9) | C1A—C2A—C3A | 121.24 (11) |
C12B—C11B—C9B | 112.69 (8) | C1A—C2A—H2A1 | 119.4 |
O2B—C11B—H11B | 107.8 | C3A—C2A—H2A1 | 119.4 |
C12B—C11B—H11B | 107.8 | O1B—C3B—C4B | 121.56 (13) |
C9B—C11B—H11B | 107.8 | O1B—C3B—C2B | 121.30 (12) |
C12A—C13A—C19A | 111.97 (10) | C4B—C3B—C2B | 117.10 (11) |
C12A—C13A—C14A | 107.28 (8) | O5A—C21A—C20A | 111.41 (11) |
C19A—C13A—C14A | 112.41 (10) | O5A—C21A—H21C | 109.3 |
C12A—C13A—C17A | 116.09 (9) | C20A—C21A—H21C | 109.3 |
C19A—C13A—C17A | 108.95 (9) | O5A—C21A—H21D | 109.3 |
C14A—C13A—C17A | 99.55 (8) | C20A—C21A—H21D | 109.3 |
C14B—C8B—C7B | 110.11 (9) | H21C—C21A—H21D | 108.0 |
C14B—C8B—C9B | 109.20 (8) | C13A—C19A—H19D | 109.5 |
C7B—C8B—C9B | 110.51 (9) | C13A—C19A—H19E | 109.5 |
C14B—C8B—H8B | 109.0 | H19D—C19A—H19E | 109.5 |
C7B—C8B—H8B | 109.0 | C13A—C19A—H19F | 109.5 |
C9B—C8B—H8B | 109.0 | H19D—C19A—H19F | 109.5 |
C21A—O5A—H5A | 109.5 | H19E—C19A—H19F | 109.5 |
C2A—C1A—C10A | 124.04 (10) | C5B—C6B—C7B | 111.34 (10) |
C2A—C1A—H1A | 118.0 | C5B—C6B—H6B1 | 109.4 |
C10A—C1A—H1A | 118.0 | C7B—C6B—H6B1 | 109.4 |
C1A—C10A—C5A | 112.73 (9) | C5B—C6B—H6B2 | 109.4 |
C1A—C10A—C18A | 105.79 (9) | C7B—C6B—H6B2 | 109.4 |
C5A—C10A—C18A | 106.63 (9) | H6B1—C6B—H6B2 | 108.0 |
C1A—C10A—C9A | 110.39 (9) | O1A—C3A—C4A | 121.07 (11) |
C5A—C10A—C9A | 107.35 (8) | O1A—C3A—C2A | 121.95 (11) |
C18A—C10A—C9A | 114.00 (9) | C4A—C3A—C2A | 116.97 (10) |
O2A—C11A—C12A | 110.54 (10) | C1B—C2B—C3B | 121.16 (11) |
O2A—C11A—C9A | 108.73 (10) | C1B—C2B—H2B1 | 119.4 |
C12A—C11A—C9A | 113.42 (9) | C3B—C2B—H2B1 | 119.4 |
O2A—C11A—H11A | 108.0 | C10A—C18A—H18A | 109.5 |
C12A—C11A—H11A | 108.0 | C10A—C18A—H18B | 109.5 |
C9A—C11A—H11A | 108.0 | H18A—C18A—H18B | 109.5 |
O4A—C20A—C21A | 118.45 (11) | C10A—C18A—H18C | 109.5 |
O4A—C20A—C17A | 123.97 (11) | H18A—C18A—H18C | 109.5 |
C21A—C20A—C17A | 117.49 (10) | H18B—C18A—H18C | 109.5 |
C1B—C10B—C5B | 112.55 (11) | C16A—C22A—H22A | 109.5 |
C1B—C10B—C18B | 106.36 (11) | C16A—C22A—H22B | 109.5 |
C5B—C10B—C18B | 107.37 (10) | H22A—C22A—H22B | 109.5 |
C1B—C10B—C9B | 109.70 (9) | C16A—C22A—H22C | 109.5 |
C5B—C10B—C9B | 107.12 (9) | H22A—C22A—H22C | 109.5 |
C18B—C10B—C9B | 113.83 (11) | H22B—C22A—H22C | 109.5 |
C11B—O2B—H2B | 109.5 | C16B—C22B—H22D | 109.5 |
C4A—C5A—C6A | 121.58 (10) | C16B—C22B—H22E | 109.5 |
C4A—C5A—C10A | 122.30 (10) | H22D—C22B—H22E | 109.5 |
C6A—C5A—C10A | 116.12 (10) | C16B—C22B—H22F | 109.5 |
C22B—C16B—C17B | 114.13 (10) | H22D—C22B—H22F | 109.5 |
C22B—C16B—C15B | 113.98 (10) | H22E—C22B—H22F | 109.5 |
C17B—C16B—C15B | 105.42 (9) | C10B—C18B—H18D | 109.5 |
C22B—C16B—H16B | 107.7 | C10B—C18B—H18E | 109.5 |
C17B—C16B—H16B | 107.7 | H18D—C18B—H18E | 109.5 |
C15B—C16B—H16B | 107.7 | C10B—C18B—H18F | 109.5 |
C4B—C5B—C6B | 121.46 (11) | H18D—C18B—H18F | 109.5 |
C4B—C5B—C10B | 122.51 (10) | H18E—C18B—H18F | 109.5 |
C6B—C5B—C10B | 115.98 (11) | C5A—C6A—C7A | 110.77 (9) |
C5A—C4A—C3A | 122.54 (11) | C5A—C6A—H6A1 | 109.5 |
C5A—C4A—H4A | 118.7 | C7A—C6A—H6A1 | 109.5 |
C3A—C4A—H4A | 118.7 | C5A—C6A—H6A2 | 109.5 |
C13B—C19B—H19A | 109.5 | C7A—C6A—H6A2 | 109.5 |
C13B—C19B—H19B | 109.5 | H6A1—C6A—H6A2 | 108.1 |
F1A—C9A—C8A—C14A | 64.37 (10) | C13A—C17A—C20A—C21A | −87.72 (12) |
C11A—C9A—C8A—C14A | −48.49 (12) | F1B—C9B—C10B—C1B | −63.68 (12) |
C10A—C9A—C8A—C14A | 177.50 (9) | C8B—C9B—C10B—C1B | −178.35 (10) |
F1A—C9A—C8A—C7A | −58.48 (11) | C11B—C9B—C10B—C1B | 48.77 (14) |
C11A—C9A—C8A—C7A | −171.34 (9) | F1B—C9B—C10B—C5B | 58.76 (11) |
C10A—C9A—C8A—C7A | 54.65 (12) | C8B—C9B—C10B—C5B | −55.91 (12) |
C8B—C14B—C13B—C12B | −60.49 (12) | C11B—C9B—C10B—C5B | 171.21 (9) |
C15B—C14B—C13B—C12B | 168.31 (9) | F1B—C9B—C10B—C18B | 177.29 (10) |
C8B—C14B—C13B—C19B | 62.51 (12) | C8B—C9B—C10B—C18B | 62.62 (13) |
C15B—C14B—C13B—C19B | −68.69 (12) | C11B—C9B—C10B—C18B | −70.26 (13) |
C8B—C14B—C13B—C17B | 177.76 (9) | C1A—C10A—C5A—C4A | −3.82 (16) |
C15B—C14B—C13B—C17B | 46.56 (10) | C18A—C10A—C5A—C4A | 111.84 (12) |
O3B—C17B—C13B—C12B | −41.59 (12) | C9A—C10A—C5A—C4A | −125.60 (11) |
C20B—C17B—C13B—C12B | 77.62 (11) | C1A—C10A—C5A—C6A | 176.93 (10) |
C16B—C17B—C13B—C12B | −160.90 (9) | C18A—C10A—C5A—C6A | −67.41 (12) |
O3B—C17B—C13B—C14B | 73.47 (10) | C9A—C10A—C5A—C6A | 55.15 (12) |
C20B—C17B—C13B—C14B | −167.33 (9) | O3B—C17B—C16B—C22B | 39.58 (14) |
C16B—C17B—C13B—C14B | −45.85 (10) | C20B—C17B—C16B—C22B | −84.50 (13) |
O3B—C17B—C13B—C19B | −168.27 (9) | C13B—C17B—C16B—C22B | 154.89 (10) |
C20B—C17B—C13B—C19B | −49.06 (12) | O3B—C17B—C16B—C15B | −86.25 (12) |
C16B—C17B—C13B—C19B | 72.41 (11) | C20B—C17B—C16B—C15B | 149.67 (10) |
C7A—C8A—C14A—C15A | −56.05 (13) | C13B—C17B—C16B—C15B | 29.06 (11) |
C9A—C8A—C14A—C15A | −179.04 (9) | C1B—C10B—C5B—C4B | −6.03 (17) |
C7A—C8A—C14A—C13A | −178.34 (9) | C18B—C10B—C5B—C4B | 110.68 (14) |
C9A—C8A—C14A—C13A | 58.67 (11) | C9B—C10B—C5B—C4B | −126.68 (12) |
C14B—C13B—C12B—C11B | 55.49 (12) | C1B—C10B—C5B—C6B | 176.36 (11) |
C19B—C13B—C12B—C11B | −68.82 (12) | C18B—C10B—C5B—C6B | −66.93 (14) |
C17B—C13B—C12B—C11B | 165.37 (9) | C9B—C10B—C5B—C6B | 55.71 (14) |
C13B—C12B—C11B—O2B | 72.26 (11) | C6A—C5A—C4A—C3A | 179.96 (11) |
C13B—C12B—C11B—C9B | −50.88 (13) | C10A—C5A—C4A—C3A | 0.75 (18) |
F1B—C9B—C11B—O2B | 168.46 (8) | C19A—C13A—C12A—C11A | −67.56 (13) |
C8B—C9B—C11B—O2B | −76.48 (11) | C14A—C13A—C12A—C11A | 56.23 (12) |
C10B—C9B—C11B—O2B | 55.72 (12) | C17A—C13A—C12A—C11A | 166.47 (9) |
F1B—C9B—C11B—C12B | −67.41 (11) | O2A—C11A—C12A—C13A | 73.20 (12) |
C8B—C9B—C11B—C12B | 47.65 (13) | C9A—C11A—C12A—C13A | −49.20 (14) |
C10B—C9B—C11B—C12B | 179.85 (10) | O3A—C17A—C16A—C22A | 35.60 (13) |
C8A—C14A—C13A—C12A | −62.51 (11) | C20A—C17A—C16A—C22A | −88.61 (12) |
C15A—C14A—C13A—C12A | 167.49 (9) | C13A—C17A—C16A—C22A | 151.04 (9) |
C8A—C14A—C13A—C19A | 61.01 (12) | O3A—C17A—C16A—C15A | −88.55 (11) |
C15A—C14A—C13A—C19A | −68.99 (11) | C20A—C17A—C16A—C15A | 147.24 (10) |
C8A—C14A—C13A—C17A | 176.20 (8) | C13A—C17A—C16A—C15A | 26.89 (11) |
C15A—C14A—C13A—C17A | 46.20 (10) | C5B—C10B—C1B—C2B | 4.74 (18) |
O3A—C17A—C13A—C12A | −40.24 (12) | C18B—C10B—C1B—C2B | −112.57 (15) |
C20A—C17A—C13A—C12A | 78.57 (12) | C9B—C10B—C1B—C2B | 123.89 (13) |
C16A—C17A—C13A—C12A | −159.21 (9) | C6B—C5B—C4B—C3B | 177.97 (13) |
O3A—C17A—C13A—C19A | −167.73 (9) | C10B—C5B—C4B—C3B | 0.5 (2) |
C20A—C17A—C13A—C19A | −48.92 (12) | O3B—C17B—C20B—O4B | −149.43 (12) |
C16A—C17A—C13A—C19A | 73.30 (11) | C16B—C17B—C20B—O4B | −23.06 (17) |
O3A—C17A—C13A—C14A | 74.46 (10) | C13B—C17B—C20B—O4B | 92.19 (14) |
C20A—C17A—C13A—C14A | −166.73 (9) | O3B—C17B—C20B—C21B | 32.40 (14) |
C16A—C17A—C13A—C14A | −44.51 (9) | C16B—C17B—C20B—C21B | 158.77 (11) |
C15B—C14B—C8B—C7B | −56.89 (14) | C13B—C17B—C20B—C21B | −85.98 (13) |
C13B—C14B—C8B—C7B | 178.97 (10) | C8B—C14B—C15B—C16B | −157.79 (10) |
C15B—C14B—C8B—C9B | −178.39 (10) | C13B—C14B—C15B—C16B | −29.16 (12) |
C13B—C14B—C8B—C9B | 57.46 (12) | C22B—C16B—C15B—C14B | −126.38 (11) |
F1B—C9B—C8B—C14B | 63.67 (11) | C17B—C16B—C15B—C14B | −0.45 (13) |
C11B—C9B—C8B—C14B | −49.68 (12) | C8A—C14A—C15A—C16A | −156.69 (9) |
C10B—C9B—C8B—C14B | 176.87 (9) | C13A—C14A—C15A—C16A | −30.02 (11) |
F1B—C9B—C8B—C7B | −57.60 (12) | C22A—C16A—C15A—C14A | −122.82 (10) |
C11B—C9B—C8B—C7B | −170.94 (10) | C17A—C16A—C15A—C14A | 1.44 (12) |
C10B—C9B—C8B—C7B | 55.60 (13) | C14B—C8B—C7B—C6B | −172.42 (11) |
C2A—C1A—C10A—C5A | 4.26 (17) | C9B—C8B—C7B—C6B | −51.70 (15) |
C2A—C1A—C10A—C18A | −111.91 (13) | O4B—C20B—C21B—O5B | −11.52 (17) |
C2A—C1A—C10A—C9A | 124.30 (13) | C17B—C20B—C21B—O5B | 166.72 (10) |
F1A—C9A—C10A—C1A | −62.23 (11) | C14A—C8A—C7A—C6A | −174.94 (10) |
C8A—C9A—C10A—C1A | −176.84 (9) | C9A—C8A—C7A—C6A | −53.01 (13) |
C11A—C9A—C10A—C1A | 49.53 (13) | C10A—C1A—C2A—C3A | −1.5 (2) |
F1A—C9A—C10A—C5A | 61.00 (10) | C5B—C4B—C3B—O1B | −171.12 (13) |
C8A—C9A—C10A—C5A | −53.60 (11) | C5B—C4B—C3B—C2B | 6.6 (2) |
C11A—C9A—C10A—C5A | 172.77 (9) | O4A—C20A—C21A—O5A | −10.73 (17) |
F1A—C9A—C10A—C18A | 178.87 (9) | C17A—C20A—C21A—O5A | 165.89 (10) |
C8A—C9A—C10A—C18A | 64.26 (12) | C4B—C5B—C6B—C7B | 128.62 (14) |
C11A—C9A—C10A—C18A | −69.37 (12) | C10B—C5B—C6B—C7B | −53.75 (17) |
F1A—C9A—C11A—O2A | 166.65 (8) | C8B—C7B—C6B—C5B | 49.95 (18) |
C8A—C9A—C11A—O2A | −78.53 (11) | C5A—C4A—C3A—O1A | −177.02 (12) |
C10A—C9A—C11A—O2A | 54.38 (12) | C5A—C4A—C3A—C2A | 2.28 (18) |
F1A—C9A—C11A—C12A | −69.95 (11) | C1A—C2A—C3A—O1A | 177.40 (13) |
C8A—C9A—C11A—C12A | 44.87 (14) | C1A—C2A—C3A—C4A | −1.90 (19) |
C10A—C9A—C11A—C12A | 177.78 (10) | C10B—C1B—C2B—C3B | 2.1 (2) |
O3A—C17A—C20A—O4A | −153.08 (12) | O1B—C3B—C2B—C1B | 169.83 (14) |
C16A—C17A—C20A—O4A | −26.76 (17) | C4B—C3B—C2B—C1B | −7.9 (2) |
C13A—C17A—C20A—O4A | 88.69 (14) | C4A—C5A—C6A—C7A | 125.08 (12) |
O3A—C17A—C20A—C21A | 30.50 (14) | C10A—C5A—C6A—C7A | −55.67 (14) |
C16A—C17A—C20A—C21A | 156.82 (10) | C8A—C7A—C6A—C5A | 52.32 (14) |
D—H···A | D—H | H···A | D···A | D—H···A |
O3A—H3A···O1Bi | 0.82 | 2.15 | 2.937 (1) | 160 |
O3B—H3B···O1Aii | 0.82 | 1.99 | 2.782 (1) | 163 |
O2B—H2B···O5A | 0.82 | 2.02 | 2.814 (1) | 163 |
O5B—H5B···O1Biii | 0.82 | 2.65 | 3.192 (2) | 125 |
O2A—H2A···O5B | 0.82 | 2.07 | 2.823 (2) | 153 |
Symmetry codes: (i) −x, y+1/2, −z+3/2; (ii) −x, y−1/2, −z+1/2; (iii) −x+1/2, −y+1, z−1/2. |
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