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
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 |