Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807013979/ci2308sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807013979/ci2308Isup2.hkl |
CCDC reference: 643638
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.003 Å
- Disorder in main residue
- R factor = 0.053
- wR factor = 0.145
- Data-to-parameter ratio = 14.2
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT420_ALERT_2_B D-H Without Acceptor >O1AA - >H1AO ... ?
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.00 Ratio PLAT301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C30 H51.5 O1 Atom count from _chemical_formula_moiety:C30 H50.75 O1 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 31.89 From the CIF: _reflns_number_total 8489 Count of symmetry unique reflns 8572 Completeness (_total/calc) 99.03% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4A = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4B = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5B = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8A = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8B = . R 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 C12A = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C12B = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17A = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17B = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C18A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C18B = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C21A = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C21B = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C22A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C22B = . S
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 21 ALERT level G = General alerts; check 25 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).
0.75C30H51O·0.25C30H50O | Z = 2 |
Mr = 428.16 | F(000) = 479 |
Triclinic, P1 | Dx = 1.140 Mg m−3 |
Hall symbol: P 1 | Melting point = 536–538 K |
a = 6.3422 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 7.3709 (4) Å | Cell parameters from 8489 reflections |
c = 29.5443 (16) Å | θ = 0.7–31.9° |
α = 90.843 (2)° | µ = 0.07 mm−1 |
β = 91.334 (2)° | T = 100 K |
γ = 115.372 (2)° | Plate, colourless |
V = 1247.11 (11) Å3 | 0.60 × 0.57 × 0.23 mm |
Bruker SMART APEX2 CCD area-detector diffractometer | 8489 independent reflections |
Radiation source: fine-focus sealed tube | 8070 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.038 |
Detector resolution: 8.33 pixels mm-1 | θmax = 31.9°, θmin = 0.7° |
ω scans | h = −9→9 |
Absorption correction: multi-scan (SADABS; Bruker, 2005) | k = −10→10 |
Tmin = 0.961, Tmax = 0.985 | l = −43→43 |
34607 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)] = 0.053 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.145 | H-atom parameters constrained |
S = 1.13 | w = 1/[σ2(Fo2) + (0.0753P)2 + 0.4863P] where P = (Fo2 + 2Fc2)/3 |
8489 reflections | (Δ/σ)max = 0.001 |
597 parameters | Δρmax = 0.52 e Å−3 |
3 restraints | Δρmin = −0.31 e Å−3 |
Experimental. The data were collected with the Oxford Cyrosystem Cobra low-temperature attachment. |
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) | |
O1AA | 0.4281 (5) | 0.3261 (4) | 0.14307 (8) | 0.0259 (5) | 0.80 |
H1AO | 0.3548 | 0.2244 | 0.1274 | 0.048 (16)* | 0.80 |
O1AB | 0.306 (2) | 0.3252 (15) | 0.1338 (3) | 0.0211 (19) | 0.20 |
C1A | 0.4557 (4) | 0.2226 (3) | 0.24314 (8) | 0.0152 (4) | |
H1A | 0.5841 | 0.2216 | 0.2261 | 0.018* | |
H1B | 0.4163 | 0.1199 | 0.2657 | 0.018* | |
C2A | 0.2452 (4) | 0.1754 (4) | 0.21127 (9) | 0.0205 (5) | |
H2A | 0.1116 | 0.1591 | 0.2290 | 0.025* | |
H2B | 0.2081 | 0.0493 | 0.1951 | 0.025* | |
C3A | 0.2880 (4) | 0.3397 (4) | 0.17708 (8) | 0.0197 (4) | |
H3A | 0.1363 | 0.3131 | 0.1628 | 0.024* | 0.80 |
C4A | 0.3819 (4) | 0.5490 (3) | 0.19939 (7) | 0.0130 (4) | |
H4A | 0.2590 | 0.5459 | 0.2193 | 0.016* | |
C5A | 0.6014 (3) | 0.5987 (3) | 0.23117 (7) | 0.0101 (3) | |
C6A | 0.6584 (4) | 0.8000 (3) | 0.25620 (7) | 0.0122 (4) | |
H6A | 0.7229 | 0.9079 | 0.2350 | 0.015* | |
H6B | 0.5147 | 0.7992 | 0.2670 | 0.015* | |
C7A | 0.8314 (4) | 0.8431 (3) | 0.29643 (7) | 0.0129 (4) | |
H7A | 0.8583 | 0.9703 | 0.3110 | 0.015* | |
H7B | 0.9794 | 0.8531 | 0.2858 | 0.015* | |
C8A | 0.7347 (3) | 0.6746 (3) | 0.33069 (7) | 0.0097 (3) | |
H8A | 0.5750 | 0.6575 | 0.3356 | 0.012* | |
C9A | 0.8590 (4) | 0.7320 (3) | 0.37863 (7) | 0.0100 (3) | |
C10A | 0.8457 (4) | 0.9239 (3) | 0.39715 (7) | 0.0147 (4) | |
H10A | 0.9797 | 1.0395 | 0.3868 | 0.018* | |
H10B | 0.7071 | 0.9293 | 0.3839 | 0.018* | |
C11A | 0.8387 (4) | 0.9439 (3) | 0.44918 (8) | 0.0155 (4) | |
H11A | 0.9256 | 1.0848 | 0.4577 | 0.019* | |
H11B | 0.6777 | 0.9057 | 0.4569 | 0.019* | |
C12A | 0.9337 (4) | 0.8228 (3) | 0.47887 (7) | 0.0137 (4) | |
C13A | 0.8262 (4) | 0.8042 (4) | 0.52593 (8) | 0.0169 (4) | |
H13A | 0.8642 | 0.9375 | 0.5383 | 0.020* | |
H13B | 0.6576 | 0.7335 | 0.5225 | 0.020* | |
C14A | 0.9140 (5) | 0.6922 (4) | 0.55923 (8) | 0.0187 (4) | |
H14A | 0.8356 | 0.6791 | 0.5876 | 0.022* | |
H14B | 1.0800 | 0.7707 | 0.5653 | 0.022* | |
C15A | 0.8703 (4) | 0.4785 (3) | 0.54073 (7) | 0.0137 (4) | |
C16A | 0.7496 (4) | 0.4413 (3) | 0.49331 (7) | 0.0140 (4) | |
H16A | 0.5921 | 0.4286 | 0.4966 | 0.017* | |
H16B | 0.7376 | 0.3142 | 0.4812 | 0.017* | |
C17A | 0.8727 (4) | 0.6055 (3) | 0.45845 (7) | 0.0115 (3) | |
H17A | 1.0219 | 0.6013 | 0.4524 | 0.014* | |
C18A | 0.7301 (3) | 0.5558 (3) | 0.41200 (7) | 0.0099 (3) | |
C19A | 0.7161 (4) | 0.3580 (3) | 0.39077 (7) | 0.0113 (3) | |
H19A | 0.8732 | 0.3688 | 0.3880 | 0.014* | |
H19B | 0.6341 | 0.2491 | 0.4110 | 0.014* | |
C20A | 0.5912 (4) | 0.3060 (3) | 0.34382 (7) | 0.0118 (3) | |
H20A | 0.4303 | 0.2839 | 0.3471 | 0.014* | |
H20B | 0.5901 | 0.1813 | 0.3325 | 0.014* | |
C21A | 0.7047 (3) | 0.4700 (3) | 0.30840 (7) | 0.0101 (3) | |
C22A | 0.5315 (3) | 0.4289 (3) | 0.26676 (7) | 0.0105 (3) | |
H22A | 0.3884 | 0.4243 | 0.2797 | 0.013* | |
C23A | 0.4072 (4) | 0.7070 (4) | 0.16432 (8) | 0.0182 (4) | |
H23A | 0.2641 | 0.6648 | 0.1467 | 0.027* | |
H23B | 0.5319 | 0.7223 | 0.1447 | 0.027* | |
H23C | 0.4414 | 0.8330 | 0.1795 | 0.027* | |
C24A | 0.8124 (4) | 0.6216 (3) | 0.20290 (8) | 0.0147 (4) | |
H24A | 0.9519 | 0.6761 | 0.2218 | 0.022* | |
H24B | 0.8276 | 0.7105 | 0.1785 | 0.022* | |
H24C | 0.7892 | 0.4926 | 0.1908 | 0.022* | |
C25A | 1.1185 (4) | 0.7763 (3) | 0.37467 (7) | 0.0141 (4) | |
H25A | 1.1854 | 0.8695 | 0.3509 | 0.021* | |
H25B | 1.1310 | 0.6537 | 0.3678 | 0.021* | |
H25C | 1.2005 | 0.8333 | 0.4028 | 0.021* | |
C26A | 1.2005 (4) | 0.9480 (4) | 0.48566 (8) | 0.0177 (4) | |
H26A | 1.2305 | 1.0594 | 0.5061 | 0.027* | |
H26B | 1.2675 | 0.9971 | 0.4570 | 0.027* | |
H26C | 1.2688 | 0.8651 | 0.4981 | 0.027* | |
C27A | 1.1007 (4) | 0.4575 (4) | 0.53861 (8) | 0.0196 (4) | |
H27A | 1.0695 | 0.3246 | 0.5278 | 0.029* | |
H27B | 1.1734 | 0.4802 | 0.5683 | 0.029* | |
H27C | 1.2030 | 0.5544 | 0.5184 | 0.029* | |
C28A | 0.7094 (5) | 0.3187 (4) | 0.57216 (8) | 0.0224 (5) | |
H28A | 0.6776 | 0.1877 | 0.5600 | 0.034* | |
H28B | 0.5656 | 0.3314 | 0.5746 | 0.034* | |
H28C | 0.7840 | 0.3367 | 0.6016 | 0.034* | |
C29A | 0.4764 (4) | 0.5241 (3) | 0.41954 (8) | 0.0139 (4) | |
H29A | 0.4048 | 0.5327 | 0.3912 | 0.021* | |
H29B | 0.4770 | 0.6258 | 0.4403 | 0.021* | |
H29C | 0.3897 | 0.3940 | 0.4319 | 0.021* | |
C30A | 0.9332 (4) | 0.4610 (3) | 0.29455 (8) | 0.0142 (4) | |
H30A | 0.8998 | 0.3623 | 0.2706 | 0.021* | |
H30B | 1.0019 | 0.4251 | 0.3202 | 0.021* | |
H30C | 1.0401 | 0.5901 | 0.2843 | 0.021* | |
O1BA | 0.2413 (6) | 0.9549 (4) | 1.08971 (9) | 0.0239 (6) | 0.70 |
H1BO | 0.2708 | 1.0558 | 1.1055 | 0.030 (14)* | 0.70 |
O1BB | 0.1181 (15) | 0.9536 (10) | 1.0985 (2) | 0.0243 (13) | 0.30 |
C1B | 0.3458 (4) | 1.0554 (3) | 0.98947 (7) | 0.0146 (4) | |
H1C | 0.4796 | 1.0559 | 1.0062 | 0.018* | |
H1D | 0.4027 | 1.1581 | 0.9669 | 0.018* | |
C2B | 0.1906 (5) | 1.1029 (4) | 1.02199 (9) | 0.0207 (5) | |
H2C | 0.2838 | 1.2286 | 1.0382 | 0.025* | |
H2D | 0.0690 | 1.1201 | 1.0046 | 0.025* | |
C3B | 0.0784 (5) | 0.9392 (4) | 1.05599 (8) | 0.0203 (4) | |
H3B | −0.0427 | 0.9667 | 1.0705 | 0.024* | 0.70 |
C4B | −0.0440 (4) | 0.7308 (3) | 1.03360 (7) | 0.0134 (4) | |
H4B | −0.1678 | 0.7353 | 1.0138 | 0.016* | |
C5B | 0.1174 (4) | 0.6802 (3) | 1.00174 (7) | 0.0111 (3) | |
C6B | −0.0325 (4) | 0.4787 (3) | 0.97671 (7) | 0.0120 (4) | |
H6C | −0.0706 | 0.3710 | 0.9980 | 0.014* | |
H6D | −0.1777 | 0.4800 | 0.9661 | 0.014* | |
C7B | 0.0862 (4) | 0.4342 (3) | 0.93638 (7) | 0.0125 (4) | |
H7C | −0.0181 | 0.3072 | 0.9219 | 0.015* | |
H7D | 0.2264 | 0.4234 | 0.9468 | 0.015* | |
C8B | 0.1497 (3) | 0.6033 (3) | 0.90211 (7) | 0.0102 (3) | |
H8B | 0.0062 | 0.6212 | 0.8976 | 0.012* | |
C9B | 0.2039 (3) | 0.5477 (3) | 0.85388 (7) | 0.0099 (3) | |
C10B | −0.0073 (4) | 0.3537 (3) | 0.83590 (7) | 0.0143 (4) | |
H10C | 0.0157 | 0.2385 | 0.8459 | 0.017* | |
H10D | −0.1472 | 0.3478 | 0.8498 | 0.017* | |
C11B | −0.0503 (4) | 0.3339 (3) | 0.78380 (8) | 0.0154 (4) | |
H11C | −0.1069 | 0.1930 | 0.7752 | 0.019* | |
H11D | −0.1749 | 0.3730 | 0.7767 | 0.019* | |
C12B | 0.1568 (4) | 0.4547 (3) | 0.75369 (7) | 0.0129 (4) | |
C13B | 0.0536 (4) | 0.4750 (4) | 0.70699 (8) | 0.0169 (4) | |
H13C | −0.0456 | 0.3420 | 0.6946 | 0.020* | |
H13D | −0.0429 | 0.5461 | 0.7111 | 0.020* | |
C14B | 0.2418 (4) | 0.5866 (4) | 0.67320 (8) | 0.0194 (4) | |
H14C | 0.1674 | 0.6012 | 0.6453 | 0.023* | |
H14D | 0.3258 | 0.5069 | 0.6662 | 0.023* | |
C15B | 0.4186 (4) | 0.7978 (4) | 0.69116 (8) | 0.0159 (4) | |
C16B | 0.3527 (4) | 0.8359 (3) | 0.73916 (7) | 0.0139 (4) | |
H16C | 0.2086 | 0.8515 | 0.7367 | 0.017* | |
H16D | 0.4732 | 0.9621 | 0.7510 | 0.017* | |
C17B | 0.3201 (4) | 0.6723 (3) | 0.77392 (7) | 0.0107 (3) | |
H17B | 0.4744 | 0.6751 | 0.7795 | 0.013* | |
C18B | 0.2418 (3) | 0.7226 (3) | 0.82037 (7) | 0.0093 (3) | |
C19B | 0.4314 (4) | 0.9192 (3) | 0.84166 (7) | 0.0119 (4) | |
H19C | 0.5777 | 0.9072 | 0.8440 | 0.014* | |
H19D | 0.4535 | 1.0287 | 0.8217 | 0.014* | |
C20B | 0.3724 (4) | 0.9717 (3) | 0.88893 (7) | 0.0121 (4) | |
H20C | 0.2340 | 0.9959 | 0.8862 | 0.015* | |
H20D | 0.4999 | 1.0952 | 0.9002 | 0.015* | |
C21B | 0.3296 (3) | 0.8070 (3) | 0.92378 (7) | 0.0096 (3) | |
C22B | 0.2087 (4) | 0.8492 (3) | 0.96592 (7) | 0.0109 (3) | |
H22B | 0.0675 | 0.8547 | 0.9533 | 0.013* | |
C23B | −0.1693 (4) | 0.5724 (4) | 1.06892 (8) | 0.0178 (4) | |
H23D | −0.2752 | 0.6099 | 1.0849 | 0.027* | |
H23E | −0.0561 | 0.5644 | 1.0900 | 0.027* | |
H23F | −0.2547 | 0.4441 | 1.0539 | 0.027* | |
C24B | 0.3134 (4) | 0.6570 (4) | 1.02983 (7) | 0.0149 (4) | |
H24D | 0.2471 | 0.5733 | 1.0551 | 0.022* | |
H24E | 0.4257 | 0.7868 | 1.0406 | 0.022* | |
H24F | 0.3889 | 0.5965 | 1.0111 | 0.022* | |
C25B | 0.4180 (4) | 0.5004 (3) | 0.85727 (8) | 0.0138 (4) | |
H25D | 0.3978 | 0.4081 | 0.8812 | 0.021* | |
H25E | 0.5559 | 0.6223 | 0.8636 | 0.021* | |
H25F | 0.4336 | 0.4414 | 0.8291 | 0.021* | |
C26B | 0.2962 (4) | 0.3294 (4) | 0.74570 (8) | 0.0187 (4) | |
H26D | 0.2117 | 0.2218 | 0.7243 | 0.028* | |
H26E | 0.3176 | 0.2748 | 0.7738 | 0.028* | |
H26F | 0.4458 | 0.4138 | 0.7340 | 0.028* | |
C27B | 0.4054 (5) | 0.9591 (4) | 0.66035 (8) | 0.0231 (5) | |
H27D | 0.5102 | 1.0898 | 0.6721 | 0.035* | |
H27E | 0.2488 | 0.9478 | 0.6594 | 0.035* | |
H27F | 0.4489 | 0.9404 | 0.6303 | 0.035* | |
C28B | 0.6687 (4) | 0.8169 (4) | 0.69147 (9) | 0.0212 (5) | |
H28D | 0.7756 | 0.9519 | 0.7001 | 0.032* | |
H28E | 0.7037 | 0.7853 | 0.6618 | 0.032* | |
H28F | 0.6838 | 0.7255 | 0.7127 | 0.032* | |
C29B | 0.0185 (4) | 0.7567 (4) | 0.81372 (8) | 0.0143 (4) | |
H29D | 0.0609 | 0.8920 | 0.8046 | 0.021* | |
H29E | −0.0618 | 0.7347 | 0.8417 | 0.021* | |
H29F | −0.0819 | 0.6646 | 0.7908 | 0.021* | |
C30B | 0.5706 (4) | 0.8160 (3) | 0.93755 (8) | 0.0145 (4) | |
H30D | 0.6704 | 0.8548 | 0.9121 | 0.022* | |
H30E | 0.5517 | 0.6862 | 0.9472 | 0.022* | |
H30F | 0.6395 | 0.9126 | 0.9620 | 0.022* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1AA | 0.0357 (14) | 0.0225 (13) | 0.0146 (11) | 0.0074 (11) | 0.0068 (10) | −0.0030 (9) |
O1AB | 0.034 (5) | 0.019 (4) | 0.013 (4) | 0.015 (4) | −0.011 (4) | −0.003 (3) |
C1A | 0.0180 (10) | 0.0119 (10) | 0.0138 (9) | 0.0047 (8) | 0.0008 (7) | −0.0008 (7) |
C2A | 0.0205 (11) | 0.0127 (10) | 0.0213 (11) | 0.0007 (8) | −0.0037 (8) | 0.0003 (8) |
C3A | 0.0223 (11) | 0.0184 (11) | 0.0141 (10) | 0.0047 (9) | −0.0014 (8) | −0.0013 (8) |
C4A | 0.0130 (9) | 0.0146 (10) | 0.0111 (8) | 0.0056 (7) | 0.0002 (7) | 0.0002 (7) |
C5A | 0.0110 (8) | 0.0104 (9) | 0.0092 (8) | 0.0047 (7) | 0.0020 (6) | 0.0005 (6) |
C6A | 0.0163 (9) | 0.0099 (9) | 0.0110 (8) | 0.0061 (7) | −0.0004 (7) | 0.0013 (7) |
C7A | 0.0158 (9) | 0.0091 (9) | 0.0115 (8) | 0.0031 (7) | 0.0002 (7) | 0.0009 (7) |
C8A | 0.0109 (8) | 0.0066 (8) | 0.0107 (8) | 0.0031 (7) | −0.0004 (6) | −0.0003 (6) |
C9A | 0.0113 (8) | 0.0093 (9) | 0.0089 (8) | 0.0041 (7) | 0.0000 (6) | 0.0000 (6) |
C10A | 0.0207 (10) | 0.0108 (9) | 0.0131 (9) | 0.0073 (8) | −0.0015 (7) | −0.0014 (7) |
C11A | 0.0208 (10) | 0.0121 (9) | 0.0165 (9) | 0.0100 (8) | −0.0003 (7) | −0.0030 (7) |
C12A | 0.0158 (9) | 0.0108 (9) | 0.0148 (9) | 0.0060 (8) | 0.0001 (7) | −0.0017 (7) |
C13A | 0.0221 (10) | 0.0162 (10) | 0.0142 (9) | 0.0099 (9) | 0.0021 (8) | −0.0024 (7) |
C14A | 0.0255 (11) | 0.0182 (11) | 0.0116 (9) | 0.0088 (9) | 0.0002 (8) | −0.0020 (8) |
C15A | 0.0169 (9) | 0.0136 (10) | 0.0098 (8) | 0.0056 (8) | 0.0001 (7) | 0.0001 (7) |
C16A | 0.0169 (9) | 0.0106 (9) | 0.0130 (9) | 0.0045 (7) | 0.0004 (7) | 0.0004 (7) |
C17A | 0.0117 (8) | 0.0104 (9) | 0.0122 (8) | 0.0045 (7) | 0.0004 (6) | −0.0002 (7) |
C18A | 0.0096 (8) | 0.0090 (8) | 0.0108 (8) | 0.0037 (7) | 0.0005 (6) | 0.0004 (6) |
C19A | 0.0140 (9) | 0.0096 (9) | 0.0108 (8) | 0.0055 (7) | 0.0010 (6) | 0.0002 (7) |
C20A | 0.0149 (9) | 0.0078 (8) | 0.0123 (8) | 0.0045 (7) | 0.0005 (7) | −0.0001 (6) |
C21A | 0.0090 (8) | 0.0084 (8) | 0.0125 (8) | 0.0034 (7) | 0.0006 (6) | 0.0006 (6) |
C22A | 0.0108 (8) | 0.0093 (9) | 0.0105 (8) | 0.0034 (7) | 0.0007 (6) | −0.0011 (6) |
C23A | 0.0225 (11) | 0.0214 (11) | 0.0116 (9) | 0.0103 (9) | −0.0021 (8) | 0.0000 (8) |
C24A | 0.0150 (9) | 0.0141 (10) | 0.0157 (9) | 0.0066 (8) | 0.0050 (7) | 0.0018 (7) |
C25A | 0.0122 (9) | 0.0150 (10) | 0.0136 (9) | 0.0046 (7) | −0.0007 (7) | 0.0002 (7) |
C26A | 0.0160 (10) | 0.0149 (10) | 0.0176 (10) | 0.0025 (8) | −0.0010 (8) | −0.0017 (8) |
C27A | 0.0209 (11) | 0.0224 (12) | 0.0157 (10) | 0.0097 (9) | −0.0021 (8) | 0.0008 (8) |
C28A | 0.0282 (12) | 0.0199 (12) | 0.0155 (10) | 0.0065 (10) | 0.0027 (9) | 0.0052 (8) |
C29A | 0.0116 (8) | 0.0152 (10) | 0.0149 (9) | 0.0058 (7) | 0.0009 (7) | 0.0004 (7) |
C30A | 0.0156 (9) | 0.0158 (10) | 0.0144 (9) | 0.0097 (8) | 0.0018 (7) | 0.0015 (7) |
O1BA | 0.0372 (17) | 0.0206 (14) | 0.0117 (11) | 0.0107 (12) | −0.0081 (11) | −0.0034 (9) |
O1BB | 0.039 (4) | 0.017 (3) | 0.012 (3) | 0.008 (3) | 0.002 (3) | −0.003 (2) |
C1B | 0.0190 (10) | 0.0093 (9) | 0.0135 (9) | 0.0044 (8) | −0.0011 (7) | −0.0016 (7) |
C2B | 0.0314 (13) | 0.0133 (10) | 0.0202 (11) | 0.0121 (9) | 0.0058 (9) | −0.0011 (8) |
C3B | 0.0271 (12) | 0.0181 (11) | 0.0153 (10) | 0.0093 (9) | 0.0045 (8) | −0.0022 (8) |
C4B | 0.0140 (9) | 0.0171 (10) | 0.0096 (8) | 0.0073 (8) | 0.0008 (7) | 0.0003 (7) |
C5B | 0.0112 (8) | 0.0122 (9) | 0.0096 (8) | 0.0047 (7) | −0.0002 (6) | 0.0004 (7) |
C6B | 0.0121 (8) | 0.0097 (9) | 0.0122 (8) | 0.0027 (7) | 0.0002 (6) | 0.0000 (7) |
C7B | 0.0158 (9) | 0.0083 (9) | 0.0117 (8) | 0.0033 (7) | 0.0020 (7) | 0.0002 (7) |
C8B | 0.0096 (8) | 0.0090 (9) | 0.0120 (8) | 0.0040 (7) | 0.0004 (6) | 0.0009 (7) |
C9B | 0.0083 (8) | 0.0089 (9) | 0.0109 (8) | 0.0023 (7) | 0.0007 (6) | −0.0003 (6) |
C10B | 0.0138 (9) | 0.0099 (9) | 0.0137 (9) | −0.0001 (7) | 0.0000 (7) | −0.0002 (7) |
C11B | 0.0131 (9) | 0.0138 (10) | 0.0140 (9) | 0.0008 (7) | −0.0001 (7) | −0.0019 (7) |
C12B | 0.0136 (9) | 0.0103 (9) | 0.0118 (8) | 0.0022 (7) | 0.0017 (7) | −0.0007 (7) |
C13B | 0.0178 (10) | 0.0150 (10) | 0.0134 (9) | 0.0030 (8) | −0.0019 (7) | −0.0019 (7) |
C14B | 0.0229 (11) | 0.0165 (11) | 0.0134 (9) | 0.0033 (9) | 0.0006 (8) | −0.0023 (8) |
C15B | 0.0179 (10) | 0.0148 (10) | 0.0124 (9) | 0.0046 (8) | 0.0019 (7) | −0.0016 (7) |
C16B | 0.0169 (9) | 0.0122 (9) | 0.0111 (8) | 0.0047 (8) | 0.0025 (7) | 0.0003 (7) |
C17B | 0.0107 (8) | 0.0108 (9) | 0.0095 (8) | 0.0035 (7) | 0.0000 (6) | −0.0003 (6) |
C18B | 0.0086 (8) | 0.0089 (8) | 0.0095 (8) | 0.0029 (7) | −0.0004 (6) | −0.0015 (6) |
C19B | 0.0123 (8) | 0.0102 (9) | 0.0109 (8) | 0.0027 (7) | 0.0009 (6) | −0.0002 (7) |
C20B | 0.0143 (9) | 0.0093 (9) | 0.0120 (8) | 0.0044 (7) | 0.0011 (7) | 0.0003 (7) |
C21B | 0.0107 (8) | 0.0083 (8) | 0.0100 (8) | 0.0044 (7) | −0.0004 (6) | 0.0001 (6) |
C22B | 0.0125 (8) | 0.0101 (9) | 0.0110 (8) | 0.0056 (7) | −0.0011 (6) | −0.0001 (6) |
C23B | 0.0196 (10) | 0.0193 (11) | 0.0135 (9) | 0.0073 (9) | 0.0049 (7) | 0.0016 (8) |
C24B | 0.0157 (9) | 0.0175 (10) | 0.0123 (9) | 0.0079 (8) | −0.0023 (7) | 0.0005 (7) |
C25B | 0.0130 (9) | 0.0150 (10) | 0.0159 (9) | 0.0082 (8) | 0.0025 (7) | 0.0014 (7) |
C26B | 0.0231 (11) | 0.0140 (10) | 0.0189 (10) | 0.0078 (9) | 0.0017 (8) | −0.0023 (8) |
C27B | 0.0314 (13) | 0.0198 (12) | 0.0146 (10) | 0.0075 (10) | 0.0015 (9) | 0.0029 (8) |
C28B | 0.0180 (10) | 0.0237 (12) | 0.0194 (10) | 0.0064 (9) | 0.0058 (8) | −0.0023 (9) |
C29B | 0.0127 (9) | 0.0166 (10) | 0.0142 (9) | 0.0066 (8) | 0.0009 (7) | 0.0019 (7) |
C30B | 0.0097 (8) | 0.0149 (10) | 0.0173 (10) | 0.0040 (7) | −0.0013 (7) | −0.0017 (8) |
O1AA—C3A | 1.387 (4) | O1BA—C3B | 1.385 (4) |
O1AA—H1AO | 0.82 | O1BA—H1BO | 0.82 |
O1AB—C3A | 1.293 (9) | O1BB—C3B | 1.269 (7) |
C1A—C2A | 1.524 (3) | C1B—C2B | 1.531 (3) |
C1A—C22A | 1.535 (3) | C1B—C22B | 1.536 (3) |
C1A—H1A | 0.97 | C1B—H1C | 0.97 |
C1A—H1B | 0.97 | C1B—H1D | 0.97 |
C2A—C3A | 1.526 (3) | C2B—C3B | 1.518 (4) |
C2A—H2A | 0.97 | C2B—H2C | 0.97 |
C2A—H2B | 0.97 | C2B—H2D | 0.97 |
C3A—C4A | 1.527 (3) | C3B—C4B | 1.524 (3) |
C3A—H3A | 0.98 | C3B—H3B | 0.98 |
C4A—C23A | 1.530 (3) | C4B—C23B | 1.537 (3) |
C4A—C5A | 1.564 (3) | C4B—C5B | 1.560 (3) |
C4A—H4A | 0.98 | C4B—H4B | 0.98 |
C5A—C6A | 1.541 (3) | C5B—C6B | 1.543 (3) |
C5A—C24A | 1.542 (3) | C5B—C24B | 1.550 (3) |
C5A—C22A | 1.566 (3) | C5B—C22B | 1.567 (3) |
C6A—C7A | 1.532 (3) | C6B—C7B | 1.528 (3) |
C6A—H6A | 0.97 | C6B—H6C | 0.97 |
C6A—H6B | 0.97 | C6B—H6D | 0.97 |
C7A—C8A | 1.535 (3) | C7B—C8B | 1.538 (3) |
C7A—H7A | 0.97 | C7B—H7C | 0.97 |
C7A—H7B | 0.97 | C7B—H7D | 0.97 |
C8A—C9A | 1.566 (3) | C8B—C21B | 1.561 (3) |
C8A—C21A | 1.569 (3) | C8B—C9B | 1.563 (3) |
C8A—H8A | 0.98 | C8B—H8B | 0.98 |
C9A—C25A | 1.542 (3) | C9B—C25B | 1.541 (3) |
C9A—C10A | 1.546 (3) | C9B—C10B | 1.557 (3) |
C9A—C18A | 1.579 (3) | C9B—C18B | 1.576 (3) |
C10A—C11A | 1.546 (3) | C10B—C11B | 1.550 (3) |
C10A—H10A | 0.97 | C10B—H10C | 0.97 |
C10A—H10B | 0.97 | C10B—H10D | 0.97 |
C11A—C12A | 1.545 (3) | C11B—C12B | 1.544 (3) |
C11A—H11A | 0.97 | C11B—H11C | 0.97 |
C11A—H11B | 0.97 | C11B—H11D | 0.97 |
C12A—C13A | 1.545 (3) | C12B—C26B | 1.547 (3) |
C12A—C26A | 1.548 (3) | C12B—C13B | 1.550 (3) |
C12A—C17A | 1.584 (3) | C12B—C17B | 1.588 (3) |
C13A—C14A | 1.533 (3) | C13B—C14B | 1.528 (3) |
C13A—H13A | 0.97 | C13B—H13C | 0.97 |
C13A—H13B | 0.97 | C13B—H13D | 0.97 |
C14A—C15A | 1.566 (3) | C14B—C15B | 1.554 (3) |
C14A—H14A | 0.97 | C14B—H14C | 0.97 |
C14A—H14B | 0.97 | C14B—H14D | 0.97 |
C15A—C28A | 1.529 (3) | C15B—C28B | 1.531 (3) |
C15A—C27A | 1.536 (3) | C15B—C27B | 1.537 (4) |
C15A—C16A | 1.544 (3) | C15B—C16B | 1.543 (3) |
C16A—C17A | 1.549 (3) | C16B—C17B | 1.544 (3) |
C16A—H16A | 0.97 | C16B—H16C | 0.97 |
C16A—H16B | 0.97 | C16B—H16D | 0.97 |
C17A—C18A | 1.574 (3) | C17B—C18B | 1.563 (3) |
C17A—H17A | 0.98 | C17B—H17B | 0.98 |
C18A—C19A | 1.545 (3) | C18B—C19B | 1.545 (3) |
C18A—C29A | 1.545 (3) | C18B—C29B | 1.550 (3) |
C19A—C20A | 1.540 (3) | C19B—C20B | 1.540 (3) |
C19A—H19A | 0.97 | C19B—H19C | 0.97 |
C19A—H19B | 0.97 | C19B—H19D | 0.97 |
C20A—C21A | 1.550 (3) | C20B—C21B | 1.541 (3) |
C20A—H20A | 0.97 | C20B—H20C | 0.97 |
C20A—H20B | 0.97 | C20B—H20D | 0.97 |
C21A—C30A | 1.543 (3) | C21B—C30B | 1.546 (3) |
C21A—C22A | 1.566 (3) | C21B—C22B | 1.572 (3) |
C22A—H22A | 0.98 | C22B—H22B | 0.98 |
C23A—H23A | 0.96 | C23B—H23D | 0.96 |
C23A—H23B | 0.96 | C23B—H23E | 0.96 |
C23A—H23C | 0.96 | C23B—H23F | 0.96 |
C24A—H24A | 0.96 | C24B—H24D | 0.96 |
C24A—H24B | 0.96 | C24B—H24E | 0.96 |
C24A—H24C | 0.96 | C24B—H24F | 0.96 |
C25A—H25A | 0.96 | C25B—H25D | 0.96 |
C25A—H25B | 0.96 | C25B—H25E | 0.96 |
C25A—H25C | 0.96 | C25B—H25F | 0.96 |
C26A—H26A | 0.96 | C26B—H26D | 0.96 |
C26A—H26B | 0.96 | C26B—H26E | 0.96 |
C26A—H26C | 0.96 | C26B—H26F | 0.96 |
C27A—H27A | 0.96 | C27B—H27D | 0.96 |
C27A—H27B | 0.96 | C27B—H27E | 0.96 |
C27A—H27C | 0.96 | C27B—H27F | 0.96 |
C28A—H28A | 0.96 | C28B—H28D | 0.96 |
C28A—H28B | 0.96 | C28B—H28E | 0.96 |
C28A—H28C | 0.96 | C28B—H28F | 0.96 |
C29A—H29A | 0.96 | C29B—H29D | 0.96 |
C29A—H29B | 0.96 | C29B—H29E | 0.96 |
C29A—H29C | 0.96 | C29B—H29F | 0.96 |
C30A—H30A | 0.96 | C30B—H30D | 0.96 |
C30A—H30B | 0.96 | C30B—H30E | 0.96 |
C30A—H30C | 0.96 | C30B—H30F | 0.96 |
C3A—O1AA—H1AO | 109.5 | C3B—O1BA—H1BO | 109.5 |
C2A—C1A—C22A | 110.74 (19) | C2B—C1B—C22B | 110.59 (19) |
C2A—C1A—H1A | 109.5 | C2B—C1B—H1C | 109.5 |
C22A—C1A—H1A | 109.5 | C22B—C1B—H1C | 109.5 |
C2A—C1A—H1B | 109.5 | C2B—C1B—H1D | 109.5 |
C22A—C1A—H1B | 109.5 | C22B—C1B—H1D | 109.5 |
H1A—C1A—H1B | 108.1 | H1C—C1B—H1D | 108.1 |
C1A—C2A—C3A | 112.4 (2) | C3B—C2B—C1B | 112.6 (2) |
C1A—C2A—H2A | 109.1 | C3B—C2B—H2C | 109.1 |
C3A—C2A—H2A | 109.1 | C1B—C2B—H2C | 109.1 |
C1A—C2A—H2B | 109.1 | C3B—C2B—H2D | 109.1 |
C3A—C2A—H2B | 109.1 | C1B—C2B—H2D | 109.1 |
H2A—C2A—H2B | 107.9 | H2C—C2B—H2D | 107.8 |
O1AB—C3A—C2A | 126.7 (5) | O1BB—C3B—C2B | 126.7 (4) |
O1AA—C3A—C2A | 110.2 (2) | O1BA—C3B—C2B | 109.6 (2) |
O1AB—C3A—C4A | 118.5 (5) | O1BB—C3B—C4B | 118.8 (4) |
O1AA—C3A—C4A | 112.9 (2) | O1BA—C3B—C4B | 114.1 (2) |
C2A—C3A—C4A | 112.62 (19) | C2B—C3B—C4B | 112.60 (19) |
O1AB—C3A—H3A | 72.3 | O1BB—C3B—H3B | 71.4 |
O1AA—C3A—H3A | 106.9 | O1BA—C3B—H3B | 106.7 |
C2A—C3A—H3A | 106.9 | C2B—C3B—H3B | 106.7 |
C4A—C3A—H3A | 106.9 | C4B—C3B—H3B | 106.7 |
C3A—C4A—C23A | 110.81 (18) | C3B—C4B—C23B | 110.67 (18) |
C3A—C4A—C5A | 113.17 (18) | C3B—C4B—C5B | 112.90 (18) |
C23A—C4A—C5A | 115.33 (18) | C23B—C4B—C5B | 115.36 (18) |
C3A—C4A—H4A | 105.5 | C3B—C4B—H4B | 105.7 |
C23A—C4A—H4A | 105.5 | C23B—C4B—H4B | 105.7 |
C5A—C4A—H4A | 105.5 | C5B—C4B—H4B | 105.7 |
C6A—C5A—C24A | 108.63 (17) | C6B—C5B—C24B | 108.63 (17) |
C6A—C5A—C4A | 107.94 (16) | C6B—C5B—C4B | 108.13 (17) |
C24A—C5A—C4A | 110.12 (16) | C24B—C5B—C4B | 110.29 (16) |
C6A—C5A—C22A | 108.71 (16) | C6B—C5B—C22B | 108.43 (16) |
C24A—C5A—C22A | 114.29 (17) | C24B—C5B—C22B | 114.07 (17) |
C4A—C5A—C22A | 106.96 (16) | C4B—C5B—C22B | 107.12 (17) |
C7A—C6A—C5A | 113.50 (17) | C7B—C6B—C5B | 113.91 (17) |
C7A—C6A—H6A | 108.9 | C7B—C6B—H6C | 108.8 |
C5A—C6A—H6A | 108.9 | C5B—C6B—H6C | 108.8 |
C7A—C6A—H6B | 108.9 | C7B—C6B—H6D | 108.8 |
C5A—C6A—H6B | 108.9 | C5B—C6B—H6D | 108.8 |
H6A—C6A—H6B | 107.7 | H6C—C6B—H6D | 107.7 |
C6A—C7A—C8A | 110.19 (17) | C6B—C7B—C8B | 109.93 (17) |
C6A—C7A—H7A | 109.6 | C6B—C7B—H7C | 109.7 |
C8A—C7A—H7A | 109.6 | C8B—C7B—H7C | 109.7 |
C6A—C7A—H7B | 109.6 | C6B—C7B—H7D | 109.7 |
C8A—C7A—H7B | 109.6 | C8B—C7B—H7D | 109.7 |
H7A—C7A—H7B | 108.1 | H7C—C7B—H7D | 108.2 |
C7A—C8A—C9A | 113.98 (16) | C7B—C8B—C21B | 110.64 (16) |
C7A—C8A—C21A | 110.19 (16) | C7B—C8B—C9B | 114.56 (17) |
C9A—C8A—C21A | 117.19 (16) | C21B—C8B—C9B | 116.48 (16) |
C7A—C8A—H8A | 104.7 | C7B—C8B—H8B | 104.6 |
C9A—C8A—H8A | 104.7 | C21B—C8B—H8B | 104.6 |
C21A—C8A—H8A | 104.7 | C9B—C8B—H8B | 104.6 |
C25A—C9A—C10A | 108.30 (18) | C25B—C9B—C10B | 107.51 (18) |
C25A—C9A—C8A | 109.43 (16) | C25B—C9B—C8B | 109.26 (16) |
C10A—C9A—C8A | 109.41 (16) | C10B—C9B—C8B | 108.81 (16) |
C25A—C9A—C18A | 111.75 (16) | C25B—C9B—C18B | 112.05 (16) |
C10A—C9A—C18A | 108.58 (16) | C10B—C9B—C18B | 108.81 (16) |
C8A—C9A—C18A | 109.35 (16) | C8B—C9B—C18B | 110.31 (16) |
C11A—C10A—C9A | 116.23 (18) | C11B—C10B—C9B | 115.92 (18) |
C11A—C10A—H10A | 108.2 | C11B—C10B—H10C | 108.3 |
C9A—C10A—H10A | 108.2 | C9B—C10B—H10C | 108.3 |
C11A—C10A—H10B | 108.2 | C11B—C10B—H10D | 108.3 |
C9A—C10A—H10B | 108.2 | C9B—C10B—H10D | 108.3 |
H10A—C10A—H10B | 107.4 | H10C—C10B—H10D | 107.4 |
C12A—C11A—C10A | 118.32 (18) | C12B—C11B—C10B | 118.10 (18) |
C12A—C11A—H11A | 107.7 | C12B—C11B—H11C | 107.8 |
C10A—C11A—H11A | 107.7 | C10B—C11B—H11C | 107.8 |
C12A—C11A—H11B | 107.7 | C12B—C11B—H11D | 107.8 |
C10A—C11A—H11B | 107.7 | C10B—C11B—H11D | 107.8 |
H11A—C11A—H11B | 107.1 | H11C—C11B—H11D | 107.1 |
C13A—C12A—C11A | 107.58 (18) | C11B—C12B—C26B | 108.24 (19) |
C13A—C12A—C26A | 107.08 (18) | C11B—C12B—C13B | 107.38 (18) |
C11A—C12A—C26A | 107.87 (19) | C26B—C12B—C13B | 106.97 (18) |
C13A—C12A—C17A | 109.36 (18) | C11B—C12B—C17B | 113.42 (17) |
C11A—C12A—C17A | 113.14 (17) | C26B—C12B—C17B | 111.43 (18) |
C26A—C12A—C17A | 111.56 (18) | C13B—C12B—C17B | 109.12 (18) |
C14A—C13A—C12A | 112.58 (19) | C14B—C13B—C12B | 112.72 (19) |
C14A—C13A—H13A | 109.1 | C14B—C13B—H13C | 109.0 |
C12A—C13A—H13A | 109.1 | C12B—C13B—H13C | 109.0 |
C14A—C13A—H13B | 109.1 | C14B—C13B—H13D | 109.0 |
C12A—C13A—H13B | 109.1 | C12B—C13B—H13D | 109.0 |
H13A—C13A—H13B | 107.8 | H13C—C13B—H13D | 107.8 |
C13A—C14A—C15A | 112.42 (18) | C13B—C14B—C15B | 112.96 (19) |
C13A—C14A—H14A | 109.1 | C13B—C14B—H14C | 109.0 |
C15A—C14A—H14A | 109.1 | C15B—C14B—H14C | 109.0 |
C13A—C14A—H14B | 109.1 | C13B—C14B—H14D | 109.0 |
C15A—C14A—H14B | 109.1 | C15B—C14B—H14D | 109.0 |
H14A—C14A—H14B | 107.9 | H14C—C14B—H14D | 107.8 |
C28A—C15A—C27A | 108.1 (2) | C28B—C15B—C27B | 108.4 (2) |
C28A—C15A—C16A | 108.27 (19) | C28B—C15B—C16B | 110.61 (19) |
C27A—C15A—C16A | 110.33 (18) | C27B—C15B—C16B | 107.8 (2) |
C28A—C15A—C14A | 109.72 (19) | C28B—C15B—C14B | 111.1 (2) |
C27A—C15A—C14A | 110.88 (19) | C27B—C15B—C14B | 109.4 (2) |
C16A—C15A—C14A | 109.50 (18) | C16B—C15B—C14B | 109.43 (19) |
C15A—C16A—C17A | 115.53 (18) | C15B—C16B—C17B | 116.16 (18) |
C15A—C16A—H16A | 108.4 | C15B—C16B—H16C | 108.2 |
C17A—C16A—H16A | 108.4 | C17B—C16B—H16C | 108.2 |
C15A—C16A—H16B | 108.4 | C15B—C16B—H16D | 108.2 |
C17A—C16A—H16B | 108.4 | C17B—C16B—H16D | 108.2 |
H16A—C16A—H16B | 107.5 | H16C—C16B—H16D | 107.4 |
C16A—C17A—C18A | 111.10 (17) | C16B—C17B—C18B | 111.34 (17) |
C16A—C17A—C12A | 111.37 (17) | C16B—C17B—C12B | 111.34 (16) |
C18A—C17A—C12A | 114.21 (16) | C18B—C17B—C12B | 114.17 (16) |
C16A—C17A—H17A | 106.5 | C16B—C17B—H17B | 106.5 |
C18A—C17A—H17A | 106.5 | C18B—C17B—H17B | 106.5 |
C12A—C17A—H17A | 106.5 | C12B—C17B—H17B | 106.5 |
C19A—C18A—C29A | 106.82 (17) | C19B—C18B—C29B | 106.59 (17) |
C19A—C18A—C17A | 110.37 (16) | C19B—C18B—C17B | 110.81 (16) |
C29A—C18A—C17A | 110.25 (16) | C29B—C18B—C17B | 110.41 (16) |
C19A—C18A—C9A | 108.81 (16) | C19B—C18B—C9B | 108.05 (15) |
C29A—C18A—C9A | 111.92 (16) | C29B—C18B—C9B | 111.88 (16) |
C17A—C18A—C9A | 108.66 (16) | C17B—C18B—C9B | 109.06 (16) |
C20A—C19A—C18A | 113.33 (17) | C20B—C19B—C18B | 113.69 (17) |
C20A—C19A—H19A | 108.9 | C20B—C19B—H19C | 108.8 |
C18A—C19A—H19A | 108.9 | C18B—C19B—H19C | 108.8 |
C20A—C19A—H19B | 108.9 | C20B—C19B—H19D | 108.8 |
C18A—C19A—H19B | 108.9 | C18B—C19B—H19D | 108.8 |
H19A—C19A—H19B | 107.7 | H19C—C19B—H19D | 107.7 |
C19A—C20A—C21A | 113.95 (17) | C19B—C20B—C21B | 113.79 (17) |
C19A—C20A—H20A | 108.8 | C19B—C20B—H20C | 108.8 |
C21A—C20A—H20A | 108.8 | C21B—C20B—H20C | 108.8 |
C19A—C20A—H20B | 108.8 | C19B—C20B—H20D | 108.8 |
C21A—C20A—H20B | 108.8 | C21B—C20B—H20D | 108.8 |
H20A—C20A—H20B | 107.7 | H20C—C20B—H20D | 107.7 |
C30A—C21A—C20A | 107.24 (16) | C20B—C21B—C30B | 107.04 (17) |
C30A—C21A—C22A | 111.44 (17) | C20B—C21B—C8B | 107.93 (16) |
C20A—C21A—C22A | 109.33 (16) | C30B—C21B—C8B | 115.65 (17) |
C30A—C21A—C8A | 115.32 (17) | C20B—C21B—C22B | 109.15 (16) |
C20A—C21A—C8A | 107.05 (16) | C30B—C21B—C22B | 110.89 (16) |
C22A—C21A—C8A | 106.28 (15) | C8B—C21B—C22B | 106.04 (16) |
C1A—C22A—C5A | 110.72 (16) | C1B—C22B—C5B | 110.48 (16) |
C1A—C22A—C21A | 114.76 (17) | C1B—C22B—C21B | 114.77 (18) |
C5A—C22A—C21A | 116.04 (16) | C5B—C22B—C21B | 116.43 (16) |
C1A—C22A—H22A | 104.6 | C1B—C22B—H22B | 104.6 |
C5A—C22A—H22A | 104.6 | C5B—C22B—H22B | 104.6 |
C21A—C22A—H22A | 104.6 | C21B—C22B—H22B | 104.6 |
C4A—C23A—H23A | 109.5 | C4B—C23B—H23D | 109.5 |
C4A—C23A—H23B | 109.5 | C4B—C23B—H23E | 109.5 |
H23A—C23A—H23B | 109.5 | H23D—C23B—H23E | 109.5 |
C4A—C23A—H23C | 109.5 | C4B—C23B—H23F | 109.5 |
H23A—C23A—H23C | 109.5 | H23D—C23B—H23F | 109.5 |
H23B—C23A—H23C | 109.5 | H23E—C23B—H23F | 109.5 |
C5A—C24A—H24A | 109.5 | C5B—C24B—H24D | 109.5 |
C5A—C24A—H24B | 109.5 | C5B—C24B—H24E | 109.5 |
H24A—C24A—H24B | 109.5 | H24D—C24B—H24E | 109.5 |
C5A—C24A—H24C | 109.5 | C5B—C24B—H24F | 109.5 |
H24A—C24A—H24C | 109.5 | H24D—C24B—H24F | 109.5 |
H24B—C24A—H24C | 109.5 | H24E—C24B—H24F | 109.5 |
C9A—C25A—H25A | 109.5 | C9B—C25B—H25D | 109.5 |
C9A—C25A—H25B | 109.5 | C9B—C25B—H25E | 109.5 |
H25A—C25A—H25B | 109.5 | H25D—C25B—H25E | 109.5 |
C9A—C25A—H25C | 109.5 | C9B—C25B—H25F | 109.5 |
H25A—C25A—H25C | 109.5 | H25D—C25B—H25F | 109.5 |
H25B—C25A—H25C | 109.5 | H25E—C25B—H25F | 109.5 |
C12A—C26A—H26A | 109.5 | C12B—C26B—H26D | 109.5 |
C12A—C26A—H26B | 109.5 | C12B—C26B—H26E | 109.5 |
H26A—C26A—H26B | 109.5 | H26D—C26B—H26E | 109.5 |
C12A—C26A—H26C | 109.5 | C12B—C26B—H26F | 109.5 |
H26A—C26A—H26C | 109.5 | H26D—C26B—H26F | 109.5 |
H26B—C26A—H26C | 109.5 | H26E—C26B—H26F | 109.5 |
C15A—C27A—H27A | 109.5 | C15B—C27B—H27D | 109.5 |
C15A—C27A—H27B | 109.5 | C15B—C27B—H27E | 109.5 |
H27A—C27A—H27B | 109.5 | H27D—C27B—H27E | 109.5 |
C15A—C27A—H27C | 109.5 | C15B—C27B—H27F | 109.5 |
H27A—C27A—H27C | 109.5 | H27D—C27B—H27F | 109.5 |
H27B—C27A—H27C | 109.5 | H27E—C27B—H27F | 109.5 |
C15A—C28A—H28A | 109.5 | C15B—C28B—H28D | 109.5 |
C15A—C28A—H28B | 109.5 | C15B—C28B—H28E | 109.5 |
H28A—C28A—H28B | 109.5 | H28D—C28B—H28E | 109.5 |
C15A—C28A—H28C | 109.5 | C15B—C28B—H28F | 109.5 |
H28A—C28A—H28C | 109.5 | H28D—C28B—H28F | 109.5 |
H28B—C28A—H28C | 109.5 | H28E—C28B—H28F | 109.5 |
C18A—C29A—H29A | 109.5 | C18B—C29B—H29D | 109.5 |
C18A—C29A—H29B | 109.5 | C18B—C29B—H29E | 109.5 |
H29A—C29A—H29B | 109.5 | H29D—C29B—H29E | 109.5 |
C18A—C29A—H29C | 109.5 | C18B—C29B—H29F | 109.5 |
H29A—C29A—H29C | 109.5 | H29D—C29B—H29F | 109.5 |
H29B—C29A—H29C | 109.5 | H29E—C29B—H29F | 109.5 |
C21A—C30A—H30A | 109.5 | C21B—C30B—H30D | 109.5 |
C21A—C30A—H30B | 109.5 | C21B—C30B—H30E | 109.5 |
H30A—C30A—H30B | 109.5 | H30D—C30B—H30E | 109.5 |
C21A—C30A—H30C | 109.5 | C21B—C30B—H30F | 109.5 |
H30A—C30A—H30C | 109.5 | H30D—C30B—H30F | 109.5 |
H30B—C30A—H30C | 109.5 | H30E—C30B—H30F | 109.5 |
C22A—C1A—C2A—C3A | 54.6 (3) | C22B—C1B—C2B—C3B | 54.4 (3) |
C1A—C2A—C3A—O1AB | 112.2 (7) | C1B—C2B—C3B—O1BB | 113.5 (6) |
C1A—C2A—C3A—O1AA | 76.6 (3) | C1B—C2B—C3B—O1BA | 77.3 (3) |
C1A—C2A—C3A—C4A | −50.5 (3) | C1B—C2B—C3B—C4B | −50.8 (3) |
O1AB—C3A—C4A—C23A | 19.4 (6) | O1BB—C3B—C4B—C23B | 18.4 (6) |
O1AA—C3A—C4A—C23A | 58.1 (3) | O1BA—C3B—C4B—C23B | 58.3 (3) |
C2A—C3A—C4A—C23A | −176.3 (2) | C2B—C3B—C4B—C23B | −176.0 (2) |
O1AB—C3A—C4A—C5A | −111.9 (6) | O1BB—C3B—C4B—C5B | −112.6 (5) |
O1AA—C3A—C4A—C5A | −73.2 (3) | O1BA—C3B—C4B—C5B | −72.7 (3) |
C2A—C3A—C4A—C5A | 52.3 (3) | C2B—C3B—C4B—C5B | 53.0 (3) |
C3A—C4A—C5A—C6A | −172.62 (18) | C3B—C4B—C5B—C6B | −173.12 (18) |
C23A—C4A—C5A—C6A | 58.3 (2) | C23B—C4B—C5B—C6B | 58.2 (2) |
C3A—C4A—C5A—C24A | 68.9 (2) | C3B—C4B—C5B—C24B | 68.2 (2) |
C23A—C4A—C5A—C24A | −60.1 (2) | C23B—C4B—C5B—C24B | −60.4 (2) |
C3A—C4A—C5A—C22A | −55.8 (2) | C3B—C4B—C5B—C22B | −56.4 (2) |
C23A—C4A—C5A—C22A | 175.14 (18) | C23B—C4B—C5B—C22B | 174.93 (18) |
C24A—C5A—C6A—C7A | −74.4 (2) | C24B—C5B—C6B—C7B | −74.2 (2) |
C4A—C5A—C6A—C7A | 166.25 (17) | C4B—C5B—C6B—C7B | 166.14 (17) |
C22A—C5A—C6A—C7A | 50.6 (2) | C22B—C5B—C6B—C7B | 50.3 (2) |
C5A—C6A—C7A—C8A | −58.4 (2) | C5B—C6B—C7B—C8B | −58.3 (2) |
C6A—C7A—C8A—C9A | −163.12 (17) | C6B—C7B—C8B—C21B | 62.9 (2) |
C6A—C7A—C8A—C21A | 62.7 (2) | C6B—C7B—C8B—C9B | −163.04 (17) |
C7A—C8A—C9A—C25A | −62.6 (2) | C7B—C8B—C9B—C25B | −62.0 (2) |
C21A—C8A—C9A—C25A | 68.2 (2) | C21B—C8B—C9B—C25B | 69.3 (2) |
C7A—C8A—C9A—C10A | 55.9 (2) | C7B—C8B—C9B—C10B | 55.1 (2) |
C21A—C8A—C9A—C10A | −173.32 (17) | C21B—C8B—C9B—C10B | −173.59 (17) |
C7A—C8A—C9A—C18A | 174.69 (16) | C7B—C8B—C9B—C18B | 174.36 (16) |
C21A—C8A—C9A—C18A | −54.5 (2) | C21B—C8B—C9B—C18B | −54.3 (2) |
C25A—C9A—C10A—C11A | −91.1 (2) | C25B—C9B—C10B—C11B | −92.0 (2) |
C8A—C9A—C10A—C11A | 149.74 (19) | C8B—C9B—C10B—C11B | 149.74 (19) |
C18A—C9A—C10A—C11A | 30.5 (3) | C18B—C9B—C10B—C11B | 29.5 (3) |
C9A—C10A—C11A—C12A | 22.0 (3) | C9B—C10B—C11B—C12B | 22.5 (3) |
C10A—C11A—C12A—C13A | −159.1 (2) | C10B—C11B—C12B—C26B | 86.0 (2) |
C10A—C11A—C12A—C26A | 85.7 (2) | C10B—C11B—C12B—C13B | −158.8 (2) |
C10A—C11A—C12A—C17A | −38.2 (3) | C10B—C11B—C12B—C17B | −38.2 (3) |
C11A—C12A—C13A—C14A | −178.06 (19) | C11B—C12B—C13B—C14B | −178.15 (19) |
C26A—C12A—C13A—C14A | −62.3 (2) | C26B—C12B—C13B—C14B | −62.1 (2) |
C17A—C12A—C13A—C14A | 58.7 (2) | C17B—C12B—C13B—C14B | 58.5 (2) |
C12A—C13A—C14A—C15A | −56.0 (3) | C12B—C13B—C14B—C15B | −55.6 (3) |
C13A—C14A—C15A—C28A | −118.5 (2) | C13B—C14B—C15B—C28B | 122.5 (2) |
C13A—C14A—C15A—C27A | 122.1 (2) | C13B—C14B—C15B—C27B | −117.9 (2) |
C13A—C14A—C15A—C16A | 0.2 (3) | C13B—C14B—C15B—C16B | 0.0 (3) |
C28A—C15A—C16A—C17A | 172.33 (19) | C28B—C15B—C16B—C17B | −70.3 (2) |
C27A—C15A—C16A—C17A | −69.6 (2) | C27B—C15B—C16B—C17B | 171.42 (19) |
C14A—C15A—C16A—C17A | 52.7 (2) | C14B—C15B—C16B—C17B | 52.5 (3) |
C15A—C16A—C17A—C18A | −178.01 (18) | C15B—C16B—C17B—C18B | −177.19 (18) |
C15A—C16A—C17A—C12A | −49.5 (2) | C15B—C16B—C17B—C12B | −48.5 (2) |
C13A—C12A—C17A—C16A | −6.5 (2) | C11B—C12B—C17B—C16B | −126.81 (19) |
C11A—C12A—C17A—C16A | −126.37 (19) | C26B—C12B—C17B—C16B | 110.7 (2) |
C26A—C12A—C17A—C16A | 111.8 (2) | C13B—C12B—C17B—C16B | −7.2 (2) |
C13A—C12A—C17A—C18A | 120.37 (19) | C11B—C12B—C17B—C18B | 0.3 (3) |
C11A—C12A—C17A—C18A | 0.5 (3) | C26B—C12B—C17B—C18B | −122.13 (19) |
C26A—C12A—C17A—C18A | −121.35 (19) | C13B—C12B—C17B—C18B | 119.97 (19) |
C16A—C17A—C18A—C19A | −62.8 (2) | C16B—C17B—C18B—C19B | −62.9 (2) |
C12A—C17A—C18A—C19A | 170.16 (17) | C12B—C17B—C18B—C19B | 169.95 (17) |
C16A—C17A—C18A—C29A | 54.9 (2) | C16B—C17B—C18B—C29B | 54.9 (2) |
C12A—C17A—C18A—C29A | −72.1 (2) | C12B—C17B—C18B—C29B | −72.2 (2) |
C16A—C17A—C18A—C9A | 177.92 (16) | C16B—C17B—C18B—C9B | 178.25 (16) |
C12A—C17A—C18A—C9A | 50.9 (2) | C12B—C17B—C18B—C9B | 51.1 (2) |
C25A—C9A—C18A—C19A | −67.5 (2) | C25B—C9B—C18B—C19B | −68.1 (2) |
C10A—C9A—C18A—C19A | 173.10 (16) | C10B—C9B—C18B—C19B | 173.14 (17) |
C8A—C9A—C18A—C19A | 53.8 (2) | C8B—C9B—C18B—C19B | 53.8 (2) |
C25A—C9A—C18A—C29A | 174.68 (18) | C25B—C9B—C18B—C29B | 174.85 (18) |
C10A—C9A—C18A—C29A | 55.3 (2) | C10B—C9B—C18B—C29B | 56.1 (2) |
C8A—C9A—C18A—C29A | −64.0 (2) | C8B—C9B—C18B—C29B | −63.2 (2) |
C25A—C9A—C18A—C17A | 52.7 (2) | C25B—C9B—C18B—C17B | 52.4 (2) |
C10A—C9A—C18A—C17A | −66.7 (2) | C10B—C9B—C18B—C17B | −66.3 (2) |
C8A—C9A—C18A—C17A | 174.01 (16) | C8B—C9B—C18B—C17B | 174.38 (15) |
C29A—C18A—C19A—C20A | 63.5 (2) | C29B—C18B—C19B—C20B | 63.3 (2) |
C17A—C18A—C19A—C20A | −176.62 (17) | C17B—C18B—C19B—C20B | −176.55 (16) |
C9A—C18A—C19A—C20A | −57.5 (2) | C9B—C18B—C19B—C20B | −57.1 (2) |
C18A—C19A—C20A—C21A | 58.1 (2) | C18B—C19B—C20B—C21B | 57.7 (2) |
C19A—C20A—C21A—C30A | 73.5 (2) | C19B—C20B—C21B—C30B | 74.6 (2) |
C19A—C20A—C21A—C22A | −165.55 (17) | C19B—C20B—C21B—C8B | −50.5 (2) |
C19A—C20A—C21A—C8A | −50.8 (2) | C19B—C20B—C21B—C22B | −165.28 (17) |
C7A—C8A—C21A—C30A | 64.6 (2) | C7B—C8B—C21B—C20B | −176.17 (17) |
C9A—C8A—C21A—C30A | −67.9 (2) | C9B—C8B—C21B—C20B | 50.7 (2) |
C7A—C8A—C21A—C20A | −176.20 (16) | C7B—C8B—C21B—C30B | 64.0 (2) |
C9A—C8A—C21A—C20A | 51.3 (2) | C9B—C8B—C21B—C30B | −69.1 (2) |
C7A—C8A—C21A—C22A | −59.4 (2) | C7B—C8B—C21B—C22B | −59.3 (2) |
C9A—C8A—C21A—C22A | 168.06 (17) | C9B—C8B—C21B—C22B | 167.55 (16) |
C2A—C1A—C22A—C5A | −60.4 (2) | C2B—C1B—C22B—C5B | −59.9 (2) |
C2A—C1A—C22A—C21A | 165.89 (18) | C2B—C1B—C22B—C21B | 166.08 (18) |
C6A—C5A—C22A—C1A | 175.87 (17) | C6B—C5B—C22B—C1B | 176.27 (17) |
C24A—C5A—C22A—C1A | −62.6 (2) | C24B—C5B—C22B—C1B | −62.5 (2) |
C4A—C5A—C22A—C1A | 59.6 (2) | C4B—C5B—C22B—C1B | 59.8 (2) |
C6A—C5A—C22A—C21A | −51.0 (2) | C6B—C5B—C22B—C21B | −50.5 (2) |
C24A—C5A—C22A—C21A | 70.5 (2) | C24B—C5B—C22B—C21B | 70.7 (2) |
C4A—C5A—C22A—C21A | −167.35 (16) | C4B—C5B—C22B—C21B | −166.97 (16) |
C30A—C21A—C22A—C1A | 60.3 (2) | C20B—C21B—C22B—C1B | −57.6 (2) |
C20A—C21A—C22A—C1A | −58.1 (2) | C30B—C21B—C22B—C1B | 60.1 (2) |
C8A—C21A—C22A—C1A | −173.32 (17) | C8B—C21B—C22B—C1B | −173.63 (16) |
C30A—C21A—C22A—C5A | −70.9 (2) | C20B—C21B—C22B—C5B | 171.13 (16) |
C20A—C21A—C22A—C5A | 170.68 (16) | C30B—C21B—C22B—C5B | −71.2 (2) |
C8A—C21A—C22A—C5A | 55.5 (2) | C8B—C21B—C22B—C5B | 55.1 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
C24A—H24C···O1AA | 0.96 | 2.48 | 2.991 (4) | 114 |
C24B—H24E···O1BA | 0.96 | 2.51 | 2.991 (4) | 111 |