Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617006507/lf3050sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229617006507/lf3050IIIasup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229617006507/lf3050IIIbsup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229617006507/lf3050IVsup3.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229617006507/lf3050sup5.pdf |
CCDC references: 1502487; 1502485; 1502486
Data collection: FRAMBO (Bruker, 2004) for (IIIa), (IIIb); XSCANS (Bruker, 1997) for (IV). Cell refinement: FRAMBO (Bruker, 2004) for (IIIa), (IIIb); XSCANS (Bruker, 1997) for (IV). For all structures, data reduction: SAINT (Bruker, 2012); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 2012); software used to prepare material for publication: publCIF (Westrip, 2010).
C32H54O5·0.5H2O | F(000) = 2328 |
Mr = 527.76 | Dx = 1.147 Mg m−3 |
Monoclinic, C2 | Cu Kα radiation, λ = 1.54178 Å |
a = 29.0091 (18) Å | Cell parameters from 4093 reflections |
b = 7.7205 (3) Å | θ = 3.6–70.3° |
c = 29.9984 (18) Å | µ = 0.60 mm−1 |
β = 114.524 (3)° | T = 293 K |
V = 6112.5 (6) Å3 | Block, colourless |
Z = 8 | 0.47 × 0.40 × 0.38 mm |
Bruker FRAMBO CCD area detector diffractometer | 8185 independent reflections |
Radiation source: fine-focus sealed tube | 6202 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.037 |
phi and ω scans | θmax = 66.4°, θmin = 3.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | h = −34→32 |
Tmin = 0.766, Tmax = 0.804 | k = −6→9 |
19762 measured reflections | l = −35→35 |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.062 | w = 1/[σ2(Fo2) + (0.0959P)2 + 1.5622P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.185 | (Δ/σ)max = 0.001 |
S = 1.05 | Δρmax = 0.36 e Å−3 |
8185 reflections | Δρmin = −0.40 e Å−3 |
695 parameters | Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
1 restraint | Extinction coefficient: 0.00059 (7) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack (1983), ???? Friedel pairs |
Secondary atom site location: difference Fourier map | Absolute structure parameter: −0.1 (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 | ||
O1A | 0.96255 (11) | 0.4741 (5) | 0.87772 (11) | 0.0753 (8) | |
O2A | 0.69874 (12) | 0.4108 (5) | 0.58675 (11) | 0.0869 (10) | |
H2A | 0.6765 | 0.3584 | 0.5643 | 0.130* | |
O3A | 0.63663 (9) | 0.1821 (4) | 0.51817 (10) | 0.0635 (7) | |
O4A | 0.73073 (11) | 0.2374 (7) | 0.51518 (13) | 0.1082 (15) | |
H4A | 0.7237 | 0.2414 | 0.5390 | 0.162* | |
O5A | 0.93564 (17) | 0.7289 (6) | 0.89312 (17) | 0.1103 (13) | |
O1B | 0.85436 (12) | 0.9349 (5) | 0.97186 (13) | 0.0903 (11) | |
O2B | 0.54938 (14) | 0.7127 (5) | 0.73251 (13) | 0.1033 (13) | |
H2B | 0.5313 | 0.6398 | 0.7133 | 0.124* | |
O3B | 0.49477 (10) | 0.4447 (4) | 0.67772 (9) | 0.0615 (7) | |
O4B | 0.5175 (2) | 0.4484 (10) | 0.56510 (16) | 0.150 (2) | |
H4B | 0.4885 | 0.4148 | 0.5487 | 0.225* | |
O5B | 0.82853 (15) | 1.1280 (5) | 1.01257 (12) | 0.0904 (10) | |
O6 | 0.4259 (3) | 0.4871 (14) | 0.4858 (4) | 0.269 (5) | |
H6A | 0.4083 | 0.3968 | 0.4838 | 0.322* | |
H6B | 0.4434 | 0.4704 | 0.4694 | 0.322* | |
C1A | 0.85422 (15) | 0.4717 (6) | 0.75228 (15) | 0.0642 (10) | |
H1A1 | 0.8512 | 0.5277 | 0.7223 | 0.077* | |
H1A2 | 0.8274 | 0.5163 | 0.7605 | 0.077* | |
C2A | 0.90512 (16) | 0.5188 (6) | 0.79309 (15) | 0.0700 (11) | |
H2A1 | 0.9321 | 0.4840 | 0.7838 | 0.084* | |
H2A2 | 0.9071 | 0.6434 | 0.7977 | 0.084* | |
C3A | 0.91251 (15) | 0.4324 (6) | 0.84027 (15) | 0.0618 (10) | |
H3A | 0.8871 | 0.4781 | 0.8508 | 0.074* | |
C4A | 0.90774 (16) | 0.2350 (6) | 0.83745 (15) | 0.0621 (10) | |
C5A | 0.85707 (15) | 0.1891 (5) | 0.79341 (14) | 0.0579 (9) | |
H5A | 0.8309 | 0.2367 | 0.8025 | 0.069* | |
C6A | 0.84588 (18) | −0.0058 (6) | 0.78778 (15) | 0.0698 (11) | |
H6A1 | 0.8667 | −0.0607 | 0.7735 | 0.084* | |
H6A2 | 0.8543 | −0.0569 | 0.8198 | 0.084* | |
C7A | 0.79003 (18) | −0.0373 (6) | 0.75507 (15) | 0.0706 (11) | |
H7A1 | 0.7697 | 0.0096 | 0.7710 | 0.085* | |
H7A2 | 0.7840 | −0.1611 | 0.7515 | 0.085* | |
C8A | 0.77264 (16) | 0.0444 (5) | 0.70391 (14) | 0.0571 (9) | |
C9A | 0.78915 (14) | 0.2385 (5) | 0.70940 (13) | 0.0535 (8) | |
H9A | 0.7707 | 0.2915 | 0.7269 | 0.064* | |
C10A | 0.84664 (15) | 0.2760 (5) | 0.74322 (14) | 0.0562 (9) | |
C11A | 0.76883 (16) | 0.3328 (6) | 0.65971 (15) | 0.0642 (10) | |
H11A | 0.7780 | 0.4542 | 0.6652 | 0.077* | |
H11B | 0.7850 | 0.2848 | 0.6399 | 0.077* | |
C12A | 0.71152 (16) | 0.3185 (6) | 0.63133 (15) | 0.0648 (10) | |
H12A | 0.6951 | 0.3746 | 0.6503 | 0.078* | |
C13A | 0.69678 (14) | 0.1283 (5) | 0.62480 (14) | 0.0566 (9) | |
H13A | 0.7163 | 0.0735 | 0.6087 | 0.068* | |
C14A | 0.71328 (16) | 0.0402 (6) | 0.67585 (15) | 0.0629 (10) | |
C15A | 0.6869 (2) | −0.1360 (7) | 0.66050 (18) | 0.0803 (14) | |
H15A | 0.7049 | −0.2091 | 0.6466 | 0.096* | |
H15B | 0.6852 | −0.1951 | 0.6883 | 0.096* | |
C16A | 0.63393 (18) | −0.0920 (7) | 0.62208 (18) | 0.0828 (14) | |
H16A | 0.6111 | −0.0697 | 0.6376 | 0.099* | |
H16B | 0.6204 | −0.1866 | 0.5990 | 0.099* | |
C17A | 0.64062 (16) | 0.0739 (7) | 0.59557 (17) | 0.0702 (12) | |
H17A | 0.6189 | 0.1653 | 0.5990 | 0.084* | |
C18A | 0.79606 (17) | −0.0640 (6) | 0.67477 (16) | 0.0704 (11) | |
H18A | 0.8310 | −0.0882 | 0.6953 | 0.106* | |
H18B | 0.7939 | 0.0001 | 0.6465 | 0.106* | |
H18C | 0.7778 | −0.1710 | 0.6645 | 0.106* | |
C19A | 0.88221 (16) | 0.2175 (7) | 0.71910 (16) | 0.0722 (12) | |
H19A | 0.8647 | 0.2273 | 0.6841 | 0.108* | |
H19B | 0.8921 | 0.0992 | 0.7277 | 0.108* | |
H19C | 0.9118 | 0.2897 | 0.7305 | 0.108* | |
C20A | 0.62381 (16) | 0.0366 (6) | 0.54051 (17) | 0.0674 (11) | |
C21A | 0.56611 (17) | 0.0129 (8) | 0.5158 (2) | 0.0903 (16) | |
H21A | 0.5500 | 0.1103 | 0.5233 | 0.135* | |
H21B | 0.5570 | −0.0913 | 0.5277 | 0.135* | |
H21C | 0.5552 | 0.0049 | 0.4809 | 0.135* | |
C22A | 0.65044 (18) | −0.1164 (7) | 0.52922 (18) | 0.0755 (12) | |
H22A | 0.6824 | −0.1405 | 0.5568 | 0.091* | |
H22B | 0.6294 | −0.2192 | 0.5222 | 0.091* | |
C23A | 0.6591 (3) | −0.0643 (9) | 0.4858 (3) | 0.113 (2) | |
H23A | 0.6378 | −0.1317 | 0.4574 | 0.135* | |
H23B | 0.6943 | −0.0833 | 0.4917 | 0.135* | |
C24A | 0.64605 (16) | 0.1263 (7) | 0.47708 (16) | 0.0693 (11) | |
H24A | 0.6144 | 0.1369 | 0.4475 | 0.083* | |
C25A | 0.68540 (16) | 0.2463 (8) | 0.47138 (17) | 0.0812 (14) | |
C26A | 0.6663 (2) | 0.4298 (9) | 0.4607 (2) | 0.1052 (19) | |
H26A | 0.6598 | 0.4733 | 0.4875 | 0.158* | |
H26B | 0.6356 | 0.4323 | 0.4313 | 0.158* | |
H26C | 0.6914 | 0.5008 | 0.4565 | 0.158* | |
C27A | 0.6988 (2) | 0.1788 (11) | 0.4301 (2) | 0.111 (2) | |
H27A | 0.7173 | 0.2661 | 0.4216 | 0.166* | |
H27B | 0.6682 | 0.1515 | 0.4020 | 0.166* | |
H27C | 0.7192 | 0.0765 | 0.4410 | 0.166* | |
C28A | 0.9056 (2) | 0.1732 (7) | 0.88543 (15) | 0.0781 (13) | |
H28A | 0.9354 | 0.2111 | 0.9129 | 0.117* | |
H28B | 0.9038 | 0.0490 | 0.8855 | 0.117* | |
H28C | 0.8761 | 0.2209 | 0.8878 | 0.117* | |
C29A | 0.95502 (17) | 0.1508 (7) | 0.83454 (18) | 0.0823 (14) | |
H29A | 0.9603 | 0.2001 | 0.8076 | 0.123* | |
H29B | 0.9498 | 0.0282 | 0.8297 | 0.123* | |
H29C | 0.9843 | 0.1721 | 0.8645 | 0.123* | |
C30A | 0.68727 (18) | 0.1321 (8) | 0.70589 (17) | 0.0793 (14) | |
H30A | 0.6533 | 0.1636 | 0.6843 | 0.119* | |
H30B | 0.7060 | 0.2343 | 0.7211 | 0.119* | |
H30C | 0.6866 | 0.0547 | 0.7306 | 0.119* | |
C31A | 0.9686 (2) | 0.6238 (7) | 0.90139 (19) | 0.0803 (13) | |
C32A | 1.0224 (2) | 0.6432 (10) | 0.9391 (2) | 0.113 (2) | |
H32A | 1.0257 | 0.7491 | 0.9569 | 0.169* | |
H32B | 1.0449 | 0.6456 | 0.9230 | 0.169* | |
H32C | 1.0310 | 0.5470 | 0.9614 | 0.169* | |
C1B | 0.72790 (19) | 0.8628 (6) | 0.8661 (2) | 0.0860 (15) | |
H1B1 | 0.7058 | 0.8992 | 0.8813 | 0.103* | |
H1B2 | 0.7147 | 0.9110 | 0.8333 | 0.103* | |
C2B | 0.7809 (2) | 0.9353 (7) | 0.8955 (2) | 0.0934 (16) | |
H2B1 | 0.8027 | 0.9056 | 0.8793 | 0.112* | |
H2B2 | 0.7793 | 1.0606 | 0.8968 | 0.112* | |
C3B | 0.80307 (16) | 0.8639 (6) | 0.94664 (18) | 0.0749 (13) | |
H3B | 0.7824 | 0.9018 | 0.9637 | 0.090* | |
C4B | 0.80730 (15) | 0.6658 (6) | 0.94893 (15) | 0.0618 (10) | |
C5B | 0.75339 (15) | 0.5939 (5) | 0.91598 (13) | 0.0543 (9) | |
H5B | 0.7319 | 0.6330 | 0.9320 | 0.065* | |
C6B | 0.75042 (15) | 0.3965 (5) | 0.91642 (14) | 0.0570 (9) | |
H6B1 | 0.7664 | 0.3483 | 0.8965 | 0.068* | |
H6B2 | 0.7686 | 0.3544 | 0.9497 | 0.068* | |
C7B | 0.69562 (14) | 0.3374 (5) | 0.89669 (12) | 0.0541 (9) | |
H7B1 | 0.6808 | 0.3786 | 0.9184 | 0.065* | |
H7B2 | 0.6948 | 0.2118 | 0.8969 | 0.065* | |
C8B | 0.66320 (14) | 0.4021 (5) | 0.84438 (12) | 0.0485 (8) | |
C9B | 0.67050 (15) | 0.6025 (5) | 0.84302 (14) | 0.0564 (9) | |
H9B | 0.6581 | 0.6493 | 0.8664 | 0.068* | |
C10B | 0.72710 (15) | 0.6664 (5) | 0.86266 (14) | 0.0579 (9) | |
C11B | 0.63430 (17) | 0.6781 (6) | 0.79300 (15) | 0.0745 (13) | |
H11C | 0.6379 | 0.8031 | 0.7941 | 0.089* | |
H11D | 0.6442 | 0.6349 | 0.7679 | 0.089* | |
C12B | 0.57848 (17) | 0.6328 (6) | 0.77870 (16) | 0.0720 (12) | |
H12B | 0.5680 | 0.6806 | 0.8033 | 0.086* | |
C13B | 0.57364 (14) | 0.4368 (5) | 0.77826 (13) | 0.0564 (9) | |
H13B | 0.5893 | 0.3930 | 0.7572 | 0.068* | |
C14B | 0.60575 (15) | 0.3649 (6) | 0.83042 (13) | 0.0561 (9) | |
C15B | 0.58811 (16) | 0.1765 (6) | 0.82462 (15) | 0.0699 (11) | |
H15C | 0.6040 | 0.1099 | 0.8075 | 0.084* | |
H15D | 0.5962 | 0.1237 | 0.8563 | 0.084* | |
C16B | 0.53149 (18) | 0.1847 (7) | 0.79518 (16) | 0.0787 (13) | |
H16C | 0.5143 | 0.1968 | 0.8167 | 0.094* | |
H16D | 0.5194 | 0.0804 | 0.7758 | 0.094* | |
C17B | 0.52159 (16) | 0.3474 (6) | 0.76109 (14) | 0.0642 (11) | |
H17B | 0.4984 | 0.4252 | 0.7676 | 0.077* | |
C18B | 0.68009 (16) | 0.3033 (5) | 0.80896 (13) | 0.0556 (9) | |
H18D | 0.7162 | 0.2889 | 0.8239 | 0.083* | |
H18E | 0.6705 | 0.3678 | 0.7791 | 0.083* | |
H18F | 0.6641 | 0.1916 | 0.8019 | 0.083* | |
C19B | 0.75317 (18) | 0.6137 (7) | 0.82875 (15) | 0.0736 (12) | |
H19D | 0.7289 | 0.6176 | 0.7952 | 0.110* | |
H19E | 0.7664 | 0.4983 | 0.8367 | 0.110* | |
H19F | 0.7804 | 0.6926 | 0.8334 | 0.110* | |
C20B | 0.49652 (15) | 0.2927 (6) | 0.70699 (14) | 0.0593 (10) | |
C21B | 0.44211 (18) | 0.2332 (9) | 0.69276 (18) | 0.0894 (16) | |
H21D | 0.4241 | 0.3198 | 0.7022 | 0.134* | |
H21E | 0.4422 | 0.1263 | 0.7091 | 0.134* | |
H21F | 0.4257 | 0.2161 | 0.6580 | 0.134* | |
C22B | 0.52551 (17) | 0.1625 (6) | 0.69079 (14) | 0.0666 (10) | |
H22C | 0.5615 | 0.1691 | 0.7116 | 0.080* | |
H22D | 0.5139 | 0.0458 | 0.6923 | 0.080* | |
C23B | 0.5156 (3) | 0.2083 (9) | 0.6401 (2) | 0.110 (2) | |
H23C | 0.4918 | 0.1272 | 0.6174 | 0.132* | |
H23D | 0.5467 | 0.2055 | 0.6355 | 0.132* | |
C24B | 0.49352 (16) | 0.3891 (6) | 0.63154 (14) | 0.0656 (11) | |
H24B | 0.4580 | 0.3821 | 0.6078 | 0.079* | |
C25B | 0.5208 (2) | 0.5194 (9) | 0.61236 (18) | 0.0933 (17) | |
C26B | 0.5733 (2) | 0.5341 (11) | 0.6443 (2) | 0.123 (3) | |
H26D | 0.5858 | 0.4240 | 0.6594 | 0.185* | |
H26E | 0.5776 | 0.6185 | 0.6692 | 0.185* | |
H26F | 0.5919 | 0.5696 | 0.6259 | 0.185* | |
C27B | 0.4952 (3) | 0.6909 (10) | 0.6050 (2) | 0.132 (3) | |
H27D | 0.5156 | 0.7688 | 0.6305 | 0.198* | |
H27E | 0.4627 | 0.6771 | 0.6060 | 0.198* | |
H27F | 0.4906 | 0.7372 | 0.5738 | 0.198* | |
C28B | 0.82150 (18) | 0.6089 (8) | 1.00239 (15) | 0.0789 (13) | |
H28D | 0.8500 | 0.6752 | 1.0240 | 0.118* | |
H28E | 0.8301 | 0.4881 | 1.0058 | 0.118* | |
H28F | 0.7932 | 0.6281 | 1.0106 | 0.118* | |
C29B | 0.84958 (17) | 0.6027 (7) | 0.93416 (18) | 0.0754 (12) | |
H29D | 0.8427 | 0.6429 | 0.9017 | 0.113* | |
H29E | 0.8507 | 0.4784 | 0.9348 | 0.113* | |
H29F | 0.8816 | 0.6477 | 0.9568 | 0.113* | |
C30B | 0.58783 (17) | 0.4460 (8) | 0.86835 (15) | 0.0801 (14) | |
H30D | 0.5516 | 0.4581 | 0.8536 | 0.120* | |
H30E | 0.6032 | 0.5577 | 0.8783 | 0.120* | |
H30F | 0.5977 | 0.3718 | 0.8965 | 0.120* | |
C31B | 0.86103 (19) | 1.0718 (6) | 1.00185 (15) | 0.0703 (12) | |
C32B | 0.9141 (2) | 1.1389 (8) | 1.0201 (2) | 0.0969 (17) | |
H32D | 0.9174 | 1.2101 | 0.9954 | 0.145* | |
H32E | 0.9372 | 1.0433 | 1.0275 | 0.145* | |
H32F | 0.9216 | 1.2063 | 1.0492 | 0.145* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1A | 0.0637 (17) | 0.076 (2) | 0.0750 (18) | 0.0038 (15) | 0.0178 (14) | −0.0036 (17) |
O2A | 0.092 (2) | 0.068 (2) | 0.0756 (19) | −0.0171 (18) | 0.0104 (16) | 0.0116 (16) |
O3A | 0.0516 (14) | 0.0654 (18) | 0.0708 (16) | −0.0016 (13) | 0.0228 (12) | −0.0043 (14) |
O4A | 0.0494 (16) | 0.175 (5) | 0.088 (2) | −0.007 (2) | 0.0163 (15) | 0.025 (3) |
O5A | 0.109 (3) | 0.071 (2) | 0.143 (4) | −0.009 (2) | 0.045 (3) | −0.028 (2) |
O1B | 0.076 (2) | 0.075 (2) | 0.110 (3) | −0.0165 (18) | 0.0284 (19) | −0.032 (2) |
O2B | 0.108 (3) | 0.059 (2) | 0.088 (2) | 0.0012 (19) | −0.0138 (19) | 0.0097 (17) |
O3B | 0.0643 (15) | 0.0540 (16) | 0.0560 (14) | 0.0051 (13) | 0.0147 (12) | 0.0002 (12) |
O4B | 0.172 (5) | 0.186 (6) | 0.102 (3) | −0.015 (4) | 0.067 (3) | 0.004 (4) |
O5B | 0.107 (3) | 0.077 (2) | 0.076 (2) | −0.007 (2) | 0.0264 (19) | −0.0188 (18) |
O6 | 0.280 (11) | 0.203 (10) | 0.392 (13) | −0.013 (9) | 0.209 (10) | −0.050 (10) |
C1A | 0.063 (2) | 0.051 (2) | 0.070 (2) | −0.0054 (19) | 0.0198 (19) | 0.0075 (19) |
C2A | 0.065 (2) | 0.061 (3) | 0.076 (3) | −0.006 (2) | 0.022 (2) | 0.005 (2) |
C3A | 0.057 (2) | 0.059 (2) | 0.068 (2) | 0.0044 (19) | 0.0238 (19) | −0.004 (2) |
C4A | 0.066 (2) | 0.057 (2) | 0.062 (2) | 0.012 (2) | 0.0262 (18) | 0.0034 (19) |
C5A | 0.069 (2) | 0.046 (2) | 0.063 (2) | 0.0083 (18) | 0.0306 (18) | 0.0030 (17) |
C6A | 0.093 (3) | 0.051 (2) | 0.062 (2) | 0.005 (2) | 0.029 (2) | 0.0063 (19) |
C7A | 0.095 (3) | 0.051 (2) | 0.071 (3) | −0.009 (2) | 0.039 (2) | 0.005 (2) |
C8A | 0.073 (2) | 0.049 (2) | 0.057 (2) | 0.0007 (18) | 0.0350 (19) | −0.0012 (17) |
C9A | 0.060 (2) | 0.048 (2) | 0.060 (2) | 0.0004 (17) | 0.0322 (17) | 0.0020 (17) |
C10A | 0.062 (2) | 0.051 (2) | 0.061 (2) | 0.0013 (17) | 0.0307 (18) | 0.0027 (17) |
C11A | 0.072 (3) | 0.050 (2) | 0.069 (2) | −0.007 (2) | 0.028 (2) | 0.005 (2) |
C12A | 0.066 (2) | 0.061 (3) | 0.063 (2) | −0.003 (2) | 0.0231 (19) | 0.003 (2) |
C13A | 0.052 (2) | 0.058 (2) | 0.067 (2) | −0.0056 (17) | 0.0325 (18) | −0.0062 (19) |
C14A | 0.074 (3) | 0.062 (3) | 0.067 (2) | −0.011 (2) | 0.044 (2) | −0.004 (2) |
C15A | 0.097 (3) | 0.075 (3) | 0.080 (3) | −0.025 (3) | 0.048 (3) | −0.001 (2) |
C16A | 0.087 (3) | 0.089 (4) | 0.082 (3) | −0.032 (3) | 0.045 (3) | −0.009 (3) |
C17A | 0.061 (2) | 0.076 (3) | 0.081 (3) | −0.008 (2) | 0.037 (2) | −0.009 (2) |
C18A | 0.083 (3) | 0.061 (3) | 0.074 (3) | 0.003 (2) | 0.039 (2) | −0.011 (2) |
C19A | 0.067 (2) | 0.088 (3) | 0.070 (2) | 0.001 (2) | 0.036 (2) | 0.000 (2) |
C20A | 0.057 (2) | 0.069 (3) | 0.079 (3) | −0.010 (2) | 0.031 (2) | −0.008 (2) |
C21A | 0.054 (2) | 0.110 (4) | 0.100 (4) | −0.025 (3) | 0.025 (2) | −0.020 (3) |
C22A | 0.074 (3) | 0.068 (3) | 0.084 (3) | −0.006 (2) | 0.032 (2) | −0.011 (2) |
C23A | 0.152 (6) | 0.085 (4) | 0.145 (5) | 0.023 (4) | 0.106 (5) | 0.016 (4) |
C24A | 0.061 (2) | 0.080 (3) | 0.066 (2) | 0.006 (2) | 0.0258 (19) | 0.000 (2) |
C25A | 0.050 (2) | 0.111 (4) | 0.073 (3) | −0.002 (3) | 0.016 (2) | 0.017 (3) |
C26A | 0.099 (4) | 0.099 (5) | 0.116 (4) | −0.012 (4) | 0.043 (3) | 0.020 (4) |
C27A | 0.097 (4) | 0.155 (7) | 0.096 (4) | 0.008 (4) | 0.056 (3) | 0.022 (4) |
C28A | 0.103 (3) | 0.068 (3) | 0.061 (2) | 0.006 (3) | 0.032 (2) | 0.007 (2) |
C29A | 0.070 (3) | 0.084 (4) | 0.085 (3) | 0.021 (3) | 0.024 (2) | −0.004 (3) |
C30A | 0.076 (3) | 0.100 (4) | 0.080 (3) | −0.008 (3) | 0.051 (2) | −0.014 (3) |
C31A | 0.087 (3) | 0.068 (3) | 0.084 (3) | −0.014 (3) | 0.034 (3) | 0.002 (3) |
C32A | 0.096 (4) | 0.119 (5) | 0.095 (4) | −0.027 (4) | 0.012 (3) | −0.015 (4) |
C1B | 0.084 (3) | 0.042 (2) | 0.099 (3) | 0.002 (2) | 0.004 (3) | 0.001 (2) |
C2B | 0.089 (3) | 0.045 (2) | 0.116 (4) | −0.007 (2) | 0.012 (3) | −0.004 (3) |
C3B | 0.062 (2) | 0.059 (3) | 0.094 (3) | −0.005 (2) | 0.022 (2) | −0.027 (2) |
C4B | 0.064 (2) | 0.056 (2) | 0.064 (2) | 0.0012 (19) | 0.0246 (19) | −0.0121 (19) |
C5B | 0.062 (2) | 0.047 (2) | 0.055 (2) | 0.0012 (17) | 0.0257 (17) | −0.0086 (16) |
C6B | 0.065 (2) | 0.051 (2) | 0.052 (2) | 0.0087 (18) | 0.0220 (17) | 0.0054 (17) |
C7B | 0.067 (2) | 0.049 (2) | 0.0447 (18) | 0.0001 (18) | 0.0216 (16) | 0.0043 (16) |
C8B | 0.062 (2) | 0.0408 (19) | 0.0439 (17) | 0.0036 (16) | 0.0229 (16) | −0.0006 (14) |
C9B | 0.069 (2) | 0.0371 (19) | 0.057 (2) | 0.0058 (17) | 0.0193 (18) | −0.0019 (16) |
C10B | 0.071 (2) | 0.038 (2) | 0.061 (2) | −0.0002 (17) | 0.0235 (18) | −0.0026 (17) |
C11B | 0.084 (3) | 0.040 (2) | 0.069 (3) | 0.003 (2) | 0.001 (2) | 0.0096 (19) |
C12B | 0.075 (3) | 0.048 (2) | 0.066 (2) | 0.008 (2) | 0.003 (2) | −0.0021 (19) |
C13B | 0.061 (2) | 0.051 (2) | 0.0498 (19) | 0.0049 (18) | 0.0162 (16) | −0.0033 (17) |
C14B | 0.063 (2) | 0.061 (2) | 0.0454 (18) | 0.0011 (18) | 0.0229 (17) | 0.0006 (16) |
C15B | 0.077 (3) | 0.072 (3) | 0.056 (2) | −0.015 (2) | 0.0229 (19) | 0.008 (2) |
C16B | 0.081 (3) | 0.092 (4) | 0.064 (2) | −0.020 (3) | 0.030 (2) | 0.007 (2) |
C17B | 0.064 (2) | 0.078 (3) | 0.055 (2) | 0.002 (2) | 0.0278 (19) | −0.003 (2) |
C18B | 0.073 (2) | 0.0421 (19) | 0.0531 (19) | 0.0041 (17) | 0.0273 (17) | −0.0022 (16) |
C19B | 0.092 (3) | 0.072 (3) | 0.063 (2) | −0.019 (2) | 0.039 (2) | 0.002 (2) |
C20B | 0.061 (2) | 0.062 (3) | 0.052 (2) | −0.0036 (19) | 0.0203 (17) | 0.0002 (18) |
C21B | 0.074 (3) | 0.113 (4) | 0.077 (3) | −0.024 (3) | 0.028 (2) | −0.001 (3) |
C22B | 0.077 (3) | 0.054 (2) | 0.060 (2) | −0.002 (2) | 0.0189 (19) | −0.0013 (19) |
C23B | 0.168 (6) | 0.092 (4) | 0.084 (3) | 0.036 (4) | 0.067 (4) | 0.010 (3) |
C24B | 0.070 (2) | 0.068 (3) | 0.051 (2) | −0.010 (2) | 0.0166 (18) | −0.0017 (19) |
C25B | 0.110 (4) | 0.102 (4) | 0.061 (3) | −0.017 (3) | 0.029 (3) | 0.010 (3) |
C26B | 0.110 (4) | 0.165 (7) | 0.093 (4) | −0.057 (5) | 0.040 (3) | 0.018 (4) |
C27B | 0.170 (7) | 0.098 (5) | 0.096 (4) | −0.015 (5) | 0.022 (4) | 0.023 (4) |
C28B | 0.074 (3) | 0.089 (4) | 0.060 (2) | −0.003 (3) | 0.015 (2) | −0.015 (2) |
C29B | 0.064 (2) | 0.078 (3) | 0.085 (3) | 0.003 (2) | 0.032 (2) | −0.018 (2) |
C30B | 0.068 (3) | 0.119 (4) | 0.056 (2) | −0.003 (3) | 0.028 (2) | −0.015 (3) |
C31B | 0.087 (3) | 0.052 (3) | 0.054 (2) | −0.012 (2) | 0.011 (2) | 0.0058 (19) |
C32B | 0.096 (4) | 0.088 (4) | 0.086 (3) | −0.030 (3) | 0.017 (3) | 0.003 (3) |
O1A—C31A | 1.330 (7) | C29A—H29A | 0.9600 |
O1A—C3A | 1.456 (5) | C29A—H29B | 0.9600 |
O2A—C12A | 1.422 (5) | C29A—H29C | 0.9600 |
O2A—H2A | 0.8200 | C30A—H30A | 0.9600 |
O3A—C20A | 1.433 (5) | C30A—H30B | 0.9600 |
O3A—C24A | 1.435 (5) | C30A—H30C | 0.9600 |
O4A—C25A | 1.423 (5) | C31A—C32A | 1.509 (7) |
O4A—H4A | 0.8200 | C32A—H32A | 0.9600 |
O5A—C31A | 1.198 (7) | C32A—H32B | 0.9600 |
O1B—C31B | 1.349 (6) | C32A—H32C | 0.9600 |
O1B—C3B | 1.467 (5) | C1B—C10B | 1.519 (6) |
O2B—C12B | 1.429 (5) | C1B—C2B | 1.527 (7) |
O2B—H2B | 0.8200 | C1B—H1B1 | 0.9700 |
O3B—C24B | 1.436 (5) | C1B—H1B2 | 0.9700 |
O3B—C20B | 1.454 (5) | C2B—C3B | 1.500 (7) |
O4B—C25B | 1.485 (7) | C2B—H2B1 | 0.9700 |
O4B—H4B | 0.8200 | C2B—H2B2 | 0.9700 |
O5B—C31B | 1.197 (6) | C3B—C4B | 1.534 (6) |
O6—H6A | 0.8499 | C3B—H3B | 0.9800 |
O6—H6B | 0.8500 | C4B—C28B | 1.544 (6) |
C1A—C2A | 1.520 (6) | C4B—C29B | 1.546 (6) |
C1A—C10A | 1.535 (6) | C4B—C5B | 1.564 (5) |
C1A—H1A1 | 0.9700 | C5B—C6B | 1.527 (5) |
C1A—H1A2 | 0.9700 | C5B—C10B | 1.562 (5) |
C2A—C3A | 1.497 (6) | C5B—H5B | 0.9800 |
C2A—H2A1 | 0.9700 | C6B—C7B | 1.518 (5) |
C2A—H2A2 | 0.9700 | C6B—H6B1 | 0.9700 |
C3A—C4A | 1.530 (6) | C6B—H6B2 | 0.9700 |
C3A—H3A | 0.9800 | C7B—C8B | 1.540 (5) |
C4A—C28A | 1.542 (6) | C7B—H7B1 | 0.9700 |
C4A—C29A | 1.553 (6) | C7B—H7B2 | 0.9700 |
C4A—C5A | 1.556 (6) | C8B—C18B | 1.544 (5) |
C5A—C6A | 1.533 (6) | C8B—C9B | 1.564 (5) |
C5A—C10A | 1.559 (5) | C8B—C14B | 1.567 (5) |
C5A—H5A | 0.9800 | C9B—C11B | 1.545 (5) |
C6A—C7A | 1.526 (6) | C9B—C10B | 1.576 (5) |
C6A—H6A1 | 0.9700 | C9B—H9B | 0.9800 |
C6A—H6A2 | 0.9700 | C10B—C19B | 1.553 (6) |
C7A—C8A | 1.538 (5) | C11B—C12B | 1.533 (6) |
C7A—H7A1 | 0.9700 | C11B—H11C | 0.9700 |
C7A—H7A2 | 0.9700 | C11B—H11D | 0.9700 |
C8A—C18A | 1.556 (5) | C12B—C13B | 1.519 (6) |
C8A—C9A | 1.561 (6) | C12B—H12B | 0.9800 |
C8A—C14A | 1.572 (6) | C13B—C17B | 1.541 (6) |
C9A—C11A | 1.539 (5) | C13B—C14B | 1.554 (5) |
C9A—C10A | 1.578 (5) | C13B—H13B | 0.9800 |
C9A—H9A | 0.9800 | C14B—C15B | 1.528 (6) |
C10A—C19A | 1.553 (5) | C14B—C30B | 1.565 (5) |
C11A—C12A | 1.525 (6) | C15B—C16B | 1.509 (6) |
C11A—H11A | 0.9700 | C15B—H15C | 0.9700 |
C11A—H11B | 0.9700 | C15B—H15D | 0.9700 |
C12A—C13A | 1.520 (6) | C16B—C17B | 1.569 (7) |
C12A—H12A | 0.9800 | C16B—H16C | 0.9700 |
C13A—C17A | 1.554 (6) | C16B—H16D | 0.9700 |
C13A—C14A | 1.558 (6) | C17B—C20B | 1.537 (5) |
C13A—H13A | 0.9800 | C17B—H17B | 0.9800 |
C14A—C15A | 1.534 (6) | C18B—H18D | 0.9600 |
C14A—C30A | 1.565 (6) | C18B—H18E | 0.9600 |
C15A—C16A | 1.529 (7) | C18B—H18F | 0.9600 |
C15A—H15A | 0.9700 | C19B—H19D | 0.9600 |
C15A—H15B | 0.9700 | C19B—H19E | 0.9600 |
C16A—C17A | 1.562 (7) | C19B—H19F | 0.9600 |
C16A—H16A | 0.9700 | C20B—C22B | 1.515 (6) |
C16A—H16B | 0.9700 | C20B—C21B | 1.525 (6) |
C17A—C20A | 1.543 (6) | C21B—H21D | 0.9600 |
C17A—H17A | 0.9800 | C21B—H21E | 0.9600 |
C18A—H18A | 0.9600 | C21B—H21F | 0.9600 |
C18A—H18B | 0.9600 | C22B—C23B | 1.468 (6) |
C18A—H18C | 0.9600 | C22B—H22C | 0.9700 |
C19A—H19A | 0.9600 | C22B—H22D | 0.9700 |
C19A—H19B | 0.9600 | C23B—C24B | 1.513 (8) |
C19A—H19C | 0.9600 | C23B—H23C | 0.9700 |
C20A—C22A | 1.525 (6) | C23B—H23D | 0.9700 |
C20A—C21A | 1.535 (6) | C24B—C25B | 1.532 (7) |
C21A—H21A | 0.9600 | C24B—H24B | 0.9800 |
C21A—H21B | 0.9600 | C25B—C26B | 1.428 (8) |
C21A—H21C | 0.9600 | C25B—C27B | 1.490 (10) |
C22A—C23A | 1.483 (7) | C26B—H26D | 0.9600 |
C22A—H22A | 0.9700 | C26B—H26E | 0.9600 |
C22A—H22B | 0.9700 | C26B—H26F | 0.9600 |
C23A—C24A | 1.515 (8) | C27B—H27D | 0.9600 |
C23A—H23A | 0.9700 | C27B—H27E | 0.9600 |
C23A—H23B | 0.9700 | C27B—H27F | 0.9600 |
C24A—C25A | 1.534 (7) | C28B—H28D | 0.9600 |
C24A—H24A | 0.9800 | C28B—H28E | 0.9600 |
C25A—C26A | 1.506 (9) | C28B—H28F | 0.9600 |
C25A—C27A | 1.534 (7) | C29B—H29D | 0.9600 |
C26A—H26A | 0.9600 | C29B—H29E | 0.9600 |
C26A—H26B | 0.9600 | C29B—H29F | 0.9600 |
C26A—H26C | 0.9600 | C30B—H30D | 0.9600 |
C27A—H27A | 0.9600 | C30B—H30E | 0.9600 |
C27A—H27B | 0.9600 | C30B—H30F | 0.9600 |
C27A—H27C | 0.9600 | C31B—C32B | 1.495 (7) |
C28A—H28A | 0.9600 | C32B—H32D | 0.9600 |
C28A—H28B | 0.9600 | C32B—H32E | 0.9600 |
C28A—H28C | 0.9600 | C32B—H32F | 0.9600 |
C31A—O1A—C3A | 118.2 (4) | C31A—C32A—H32B | 109.5 |
C12A—O2A—H2A | 109.5 | H32A—C32A—H32B | 109.5 |
C20A—O3A—C24A | 110.2 (3) | C31A—C32A—H32C | 109.5 |
C25A—O4A—H4A | 109.5 | H32A—C32A—H32C | 109.5 |
C31B—O1B—C3B | 118.1 (4) | H32B—C32A—H32C | 109.5 |
C12B—O2B—H2B | 109.5 | C10B—C1B—C2B | 112.8 (4) |
C24B—O3B—C20B | 108.8 (3) | C10B—C1B—H1B1 | 109.0 |
C25B—O4B—H4B | 109.5 | C2B—C1B—H1B1 | 109.0 |
C25B—O6—H6A | 107.5 | C10B—C1B—H1B2 | 109.0 |
C25B—O6—H6B | 103.7 | C2B—C1B—H1B2 | 109.0 |
H6A—O6—H6B | 108.5 | H1B1—C1B—H1B2 | 107.8 |
C2A—C1A—C10A | 113.5 (4) | C3B—C2B—C1B | 110.9 (5) |
C2A—C1A—H1A1 | 108.9 | C3B—C2B—H2B1 | 109.5 |
C10A—C1A—H1A1 | 108.9 | C1B—C2B—H2B1 | 109.5 |
C2A—C1A—H1A2 | 108.9 | C3B—C2B—H2B2 | 109.5 |
C10A—C1A—H1A2 | 108.9 | C1B—C2B—H2B2 | 109.5 |
H1A1—C1A—H1A2 | 107.7 | H2B1—C2B—H2B2 | 108.0 |
C3A—C2A—C1A | 111.4 (4) | O1B—C3B—C2B | 107.6 (4) |
C3A—C2A—H2A1 | 109.4 | O1B—C3B—C4B | 107.7 (4) |
C1A—C2A—H2A1 | 109.4 | C2B—C3B—C4B | 113.9 (4) |
C3A—C2A—H2A2 | 109.4 | O1B—C3B—H3B | 109.2 |
C1A—C2A—H2A2 | 109.4 | C2B—C3B—H3B | 109.2 |
H2A1—C2A—H2A2 | 108.0 | C4B—C3B—H3B | 109.2 |
O1A—C3A—C2A | 109.7 (3) | C3B—C4B—C28B | 108.2 (4) |
O1A—C3A—C4A | 107.5 (3) | C3B—C4B—C29B | 111.1 (4) |
C2A—C3A—C4A | 114.7 (4) | C28B—C4B—C29B | 107.9 (4) |
O1A—C3A—H3A | 108.3 | C3B—C4B—C5B | 106.6 (3) |
C2A—C3A—H3A | 108.3 | C28B—C4B—C5B | 108.7 (3) |
C4A—C3A—H3A | 108.3 | C29B—C4B—C5B | 114.3 (3) |
C3A—C4A—C28A | 107.1 (4) | C6B—C5B—C10B | 111.2 (3) |
C3A—C4A—C29A | 111.0 (4) | C6B—C5B—C4B | 113.2 (3) |
C28A—C4A—C29A | 107.6 (4) | C10B—C5B—C4B | 117.1 (3) |
C3A—C4A—C5A | 107.8 (3) | C6B—C5B—H5B | 104.7 |
C28A—C4A—C5A | 109.4 (4) | C10B—C5B—H5B | 104.7 |
C29A—C4A—C5A | 113.7 (4) | C4B—C5B—H5B | 104.7 |
C6A—C5A—C4A | 113.5 (3) | C7B—C6B—C5B | 110.5 (3) |
C6A—C5A—C10A | 111.6 (3) | C7B—C6B—H6B1 | 109.5 |
C4A—C5A—C10A | 117.3 (3) | C5B—C6B—H6B1 | 109.5 |
C6A—C5A—H5A | 104.2 | C7B—C6B—H6B2 | 109.5 |
C4A—C5A—H5A | 104.2 | C5B—C6B—H6B2 | 109.5 |
C10A—C5A—H5A | 104.2 | H6B1—C6B—H6B2 | 108.1 |
C7A—C6A—C5A | 110.3 (4) | C6B—C7B—C8B | 113.4 (3) |
C7A—C6A—H6A1 | 109.6 | C6B—C7B—H7B1 | 108.9 |
C5A—C6A—H6A1 | 109.6 | C8B—C7B—H7B1 | 108.9 |
C7A—C6A—H6A2 | 109.6 | C6B—C7B—H7B2 | 108.9 |
C5A—C6A—H6A2 | 109.6 | C8B—C7B—H7B2 | 108.9 |
H6A1—C6A—H6A2 | 108.1 | H7B1—C7B—H7B2 | 107.7 |
C6A—C7A—C8A | 113.4 (3) | C7B—C8B—C18B | 107.9 (3) |
C6A—C7A—H7A1 | 108.9 | C7B—C8B—C9B | 108.4 (3) |
C8A—C7A—H7A1 | 108.9 | C18B—C8B—C9B | 112.7 (3) |
C6A—C7A—H7A2 | 108.9 | C7B—C8B—C14B | 110.2 (3) |
C8A—C7A—H7A2 | 108.9 | C18B—C8B—C14B | 109.4 (3) |
H7A1—C7A—H7A2 | 107.7 | C9B—C8B—C14B | 108.4 (3) |
C7A—C8A—C18A | 107.5 (4) | C11B—C9B—C8B | 110.7 (3) |
C7A—C8A—C9A | 109.2 (3) | C11B—C9B—C10B | 115.3 (3) |
C18A—C8A—C9A | 112.9 (3) | C8B—C9B—C10B | 115.6 (3) |
C7A—C8A—C14A | 111.0 (3) | C11B—C9B—H9B | 104.6 |
C18A—C8A—C14A | 109.0 (3) | C8B—C9B—H9B | 104.6 |
C9A—C8A—C14A | 107.2 (3) | C10B—C9B—H9B | 104.6 |
C11A—C9A—C8A | 112.0 (3) | C1B—C10B—C19B | 107.9 (4) |
C11A—C9A—C10A | 114.4 (3) | C1B—C10B—C5B | 107.5 (4) |
C8A—C9A—C10A | 116.1 (3) | C19B—C10B—C5B | 114.4 (3) |
C11A—C9A—H9A | 104.2 | C1B—C10B—C9B | 108.8 (3) |
C8A—C9A—H9A | 104.2 | C19B—C10B—C9B | 112.8 (3) |
C10A—C9A—H9A | 104.2 | C5B—C10B—C9B | 105.1 (3) |
C1A—C10A—C19A | 107.2 (4) | C12B—C11B—C9B | 113.5 (4) |
C1A—C10A—C5A | 107.3 (3) | C12B—C11B—H11C | 108.9 |
C19A—C10A—C5A | 115.1 (3) | C9B—C11B—H11C | 108.9 |
C1A—C10A—C9A | 109.3 (3) | C12B—C11B—H11D | 108.9 |
C19A—C10A—C9A | 112.1 (3) | C9B—C11B—H11D | 108.9 |
C5A—C10A—C9A | 105.8 (3) | H11C—C11B—H11D | 107.7 |
C12A—C11A—C9A | 113.4 (3) | O2B—C12B—C13B | 114.0 (3) |
C12A—C11A—H11A | 108.9 | O2B—C12B—C11B | 107.7 (4) |
C9A—C11A—H11A | 108.9 | C13B—C12B—C11B | 108.2 (4) |
C12A—C11A—H11B | 108.9 | O2B—C12B—H12B | 109.0 |
C9A—C11A—H11B | 108.9 | C13B—C12B—H12B | 109.0 |
H11A—C11A—H11B | 107.7 | C11B—C12B—H12B | 109.0 |
O2A—C12A—C13A | 114.4 (4) | C12B—C13B—C17B | 121.5 (4) |
O2A—C12A—C11A | 106.7 (3) | C12B—C13B—C14B | 109.4 (3) |
C13A—C12A—C11A | 108.9 (4) | C17B—C13B—C14B | 105.7 (3) |
O2A—C12A—H12A | 108.9 | C12B—C13B—H13B | 106.4 |
C13A—C12A—H12A | 108.9 | C17B—C13B—H13B | 106.4 |
C11A—C12A—H12A | 108.9 | C14B—C13B—H13B | 106.4 |
C12A—C13A—C17A | 120.5 (4) | C15B—C14B—C13B | 101.1 (3) |
C12A—C13A—C14A | 109.9 (3) | C15B—C14B—C30B | 105.5 (4) |
C17A—C13A—C14A | 105.0 (3) | C13B—C14B—C30B | 110.4 (3) |
C12A—C13A—H13A | 106.9 | C15B—C14B—C8B | 118.3 (3) |
C17A—C13A—H13A | 106.9 | C13B—C14B—C8B | 109.3 (3) |
C14A—C13A—H13A | 106.9 | C30B—C14B—C8B | 111.7 (3) |
C15A—C14A—C13A | 100.4 (3) | C16B—C15B—C14B | 105.0 (4) |
C15A—C14A—C30A | 106.0 (4) | C16B—C15B—H15C | 110.8 |
C13A—C14A—C30A | 110.1 (4) | C14B—C15B—H15C | 110.8 |
C15A—C14A—C8A | 118.5 (4) | C16B—C15B—H15D | 110.8 |
C13A—C14A—C8A | 109.8 (3) | C14B—C15B—H15D | 110.8 |
C30A—C14A—C8A | 111.4 (3) | H15C—C15B—H15D | 108.8 |
C16A—C15A—C14A | 104.4 (4) | C15B—C16B—C17B | 106.0 (4) |
C16A—C15A—H15A | 110.9 | C15B—C16B—H16C | 110.5 |
C14A—C15A—H15A | 110.9 | C17B—C16B—H16C | 110.5 |
C16A—C15A—H15B | 110.9 | C15B—C16B—H16D | 110.5 |
C14A—C15A—H15B | 110.9 | C17B—C16B—H16D | 110.5 |
H15A—C15A—H15B | 108.9 | H16C—C16B—H16D | 108.7 |
C15A—C16A—C17A | 105.5 (4) | C20B—C17B—C13B | 116.4 (3) |
C15A—C16A—H16A | 110.6 | C20B—C17B—C16B | 110.3 (4) |
C17A—C16A—H16A | 110.6 | C13B—C17B—C16B | 104.6 (3) |
C15A—C16A—H16B | 110.6 | C20B—C17B—H17B | 108.4 |
C17A—C16A—H16B | 110.6 | C13B—C17B—H17B | 108.4 |
H16A—C16A—H16B | 108.8 | C16B—C17B—H17B | 108.4 |
C20A—C17A—C13A | 116.5 (3) | C8B—C18B—H18D | 109.5 |
C20A—C17A—C16A | 110.0 (4) | C8B—C18B—H18E | 109.5 |
C13A—C17A—C16A | 104.9 (4) | H18D—C18B—H18E | 109.5 |
C20A—C17A—H17A | 108.4 | C8B—C18B—H18F | 109.5 |
C13A—C17A—H17A | 108.4 | H18D—C18B—H18F | 109.5 |
C16A—C17A—H17A | 108.4 | H18E—C18B—H18F | 109.5 |
C8A—C18A—H18A | 109.5 | C10B—C19B—H19D | 109.5 |
C8A—C18A—H18B | 109.5 | C10B—C19B—H19E | 109.5 |
H18A—C18A—H18B | 109.5 | H19D—C19B—H19E | 109.5 |
C8A—C18A—H18C | 109.5 | C10B—C19B—H19F | 109.5 |
H18A—C18A—H18C | 109.5 | H19D—C19B—H19F | 109.5 |
H18B—C18A—H18C | 109.5 | H19E—C19B—H19F | 109.5 |
C10A—C19A—H19A | 109.5 | O3B—C20B—C22B | 103.1 (3) |
C10A—C19A—H19B | 109.5 | O3B—C20B—C21B | 107.6 (4) |
H19A—C19A—H19B | 109.5 | C22B—C20B—C21B | 111.0 (4) |
C10A—C19A—H19C | 109.5 | O3B—C20B—C17B | 107.4 (3) |
H19A—C19A—H19C | 109.5 | C22B—C20B—C17B | 116.0 (3) |
H19B—C19A—H19C | 109.5 | C21B—C20B—C17B | 111.1 (3) |
O3A—C20A—C22A | 104.5 (3) | C20B—C21B—H21D | 109.5 |
O3A—C20A—C21A | 108.1 (4) | C20B—C21B—H21E | 109.5 |
C22A—C20A—C21A | 110.6 (4) | H21D—C21B—H21E | 109.5 |
O3A—C20A—C17A | 109.0 (4) | C20B—C21B—H21F | 109.5 |
C22A—C20A—C17A | 114.7 (4) | H21D—C21B—H21F | 109.5 |
C21A—C20A—C17A | 109.6 (4) | H21E—C21B—H21F | 109.5 |
C20A—C21A—H21A | 109.5 | C23B—C22B—C20B | 106.0 (4) |
C20A—C21A—H21B | 109.5 | C23B—C22B—H22C | 110.5 |
H21A—C21A—H21B | 109.5 | C20B—C22B—H22C | 110.5 |
C20A—C21A—H21C | 109.5 | C23B—C22B—H22D | 110.5 |
H21A—C21A—H21C | 109.5 | C20B—C22B—H22D | 110.5 |
H21B—C21A—H21C | 109.5 | H22C—C22B—H22D | 108.7 |
C23A—C22A—C20A | 105.8 (4) | C22B—C23B—C24B | 106.6 (4) |
C23A—C22A—H22A | 110.6 | C22B—C23B—H23C | 110.4 |
C20A—C22A—H22A | 110.6 | C24B—C23B—H23C | 110.4 |
C23A—C22A—H22B | 110.6 | C22B—C23B—H23D | 110.4 |
C20A—C22A—H22B | 110.6 | C24B—C23B—H23D | 110.4 |
H22A—C22A—H22B | 108.7 | H23C—C23B—H23D | 108.6 |
C22A—C23A—C24A | 107.0 (5) | O3B—C24B—C23B | 105.8 (4) |
C22A—C23A—H23A | 110.3 | O3B—C24B—C25B | 110.9 (4) |
C24A—C23A—H23A | 110.3 | C23B—C24B—C25B | 114.9 (5) |
C22A—C23A—H23B | 110.3 | O3B—C24B—H24B | 108.4 |
C24A—C23A—H23B | 110.3 | C23B—C24B—H24B | 108.4 |
H23A—C23A—H23B | 108.6 | C25B—C24B—H24B | 108.4 |
O3A—C24A—C23A | 105.5 (4) | C26B—C25B—O4B | 107.5 (5) |
O3A—C24A—C25A | 109.3 (4) | C26B—C25B—C27B | 110.9 (6) |
C23A—C24A—C25A | 117.5 (4) | O4B—C25B—C27B | 110.8 (5) |
O3A—C24A—H24A | 108.1 | C26B—C25B—C24B | 111.9 (5) |
C23A—C24A—H24A | 108.1 | O4B—C25B—C24B | 106.1 (5) |
C25A—C24A—H24A | 108.1 | C27B—C25B—C24B | 109.5 (5) |
O4A—C25A—C26A | 111.0 (5) | C25B—C26B—H26D | 109.5 |
O4A—C25A—C27A | 106.4 (4) | C25B—C26B—H26E | 109.5 |
C26A—C25A—C27A | 110.0 (5) | H26D—C26B—H26E | 109.5 |
O4A—C25A—C24A | 108.2 (4) | C25B—C26B—H26F | 109.5 |
C26A—C25A—C24A | 111.5 (4) | H26D—C26B—H26F | 109.5 |
C27A—C25A—C24A | 109.5 (5) | H26E—C26B—H26F | 109.5 |
C25A—C26A—H26A | 109.5 | C25B—C27B—H27D | 109.5 |
C25A—C26A—H26B | 109.5 | C25B—C27B—H27E | 109.5 |
H26A—C26A—H26B | 109.5 | H27D—C27B—H27E | 109.5 |
C25A—C26A—H26C | 109.5 | C25B—C27B—H27F | 109.5 |
H26A—C26A—H26C | 109.5 | H27D—C27B—H27F | 109.5 |
H26B—C26A—H26C | 109.5 | H27E—C27B—H27F | 109.5 |
C25A—C27A—H27A | 109.5 | C4B—C28B—H28D | 109.5 |
C25A—C27A—H27B | 109.5 | C4B—C28B—H28E | 109.5 |
H27A—C27A—H27B | 109.5 | H28D—C28B—H28E | 109.5 |
C25A—C27A—H27C | 109.5 | C4B—C28B—H28F | 109.5 |
H27A—C27A—H27C | 109.5 | H28D—C28B—H28F | 109.5 |
H27B—C27A—H27C | 109.5 | H28E—C28B—H28F | 109.5 |
C4A—C28A—H28A | 109.5 | C4B—C29B—H29D | 109.5 |
C4A—C28A—H28B | 109.5 | C4B—C29B—H29E | 109.5 |
H28A—C28A—H28B | 109.5 | H29D—C29B—H29E | 109.5 |
C4A—C28A—H28C | 109.5 | C4B—C29B—H29F | 109.5 |
H28A—C28A—H28C | 109.5 | H29D—C29B—H29F | 109.5 |
H28B—C28A—H28C | 109.5 | H29E—C29B—H29F | 109.5 |
C4A—C29A—H29A | 109.5 | C14B—C30B—H30D | 109.5 |
C4A—C29A—H29B | 109.5 | C14B—C30B—H30E | 109.5 |
H29A—C29A—H29B | 109.5 | H30D—C30B—H30E | 109.5 |
C4A—C29A—H29C | 109.5 | C14B—C30B—H30F | 109.5 |
H29A—C29A—H29C | 109.5 | H30D—C30B—H30F | 109.5 |
H29B—C29A—H29C | 109.5 | H30E—C30B—H30F | 109.5 |
C14A—C30A—H30A | 109.5 | O5B—C31B—O1B | 123.5 (4) |
C14A—C30A—H30B | 109.5 | O5B—C31B—C32B | 125.6 (5) |
H30A—C30A—H30B | 109.5 | O1B—C31B—C32B | 110.9 (5) |
C14A—C30A—H30C | 109.5 | C31B—C32B—H32D | 109.5 |
H30A—C30A—H30C | 109.5 | C31B—C32B—H32E | 109.5 |
H30B—C30A—H30C | 109.5 | H32D—C32B—H32E | 109.5 |
O5A—C31A—O1A | 124.2 (5) | C31B—C32B—H32F | 109.5 |
O5A—C31A—C32A | 125.3 (6) | H32D—C32B—H32F | 109.5 |
O1A—C31A—C32A | 110.6 (5) | H32E—C32B—H32F | 109.5 |
C31A—C32A—H32A | 109.5 | ||
C10A—C1A—C2A—C3A | −57.2 (5) | C31B—O1B—C3B—C2B | 99.2 (5) |
C31A—O1A—C3A—C2A | 82.7 (5) | C31B—O1B—C3B—C4B | −137.7 (4) |
C31A—O1A—C3A—C4A | −152.0 (4) | C1B—C2B—C3B—O1B | 178.2 (4) |
C1A—C2A—C3A—O1A | 177.3 (4) | C1B—C2B—C3B—C4B | 58.9 (6) |
C1A—C2A—C3A—C4A | 56.2 (5) | O1B—C3B—C4B—C28B | 70.6 (5) |
O1A—C3A—C4A—C28A | 69.0 (4) | C2B—C3B—C4B—C28B | −170.2 (4) |
C2A—C3A—C4A—C28A | −168.7 (3) | O1B—C3B—C4B—C29B | −47.6 (5) |
O1A—C3A—C4A—C29A | −48.2 (5) | C2B—C3B—C4B—C29B | 71.6 (5) |
C2A—C3A—C4A—C29A | 74.0 (4) | O1B—C3B—C4B—C5B | −172.6 (3) |
O1A—C3A—C4A—C5A | −173.4 (3) | C2B—C3B—C4B—C5B | −53.4 (5) |
C2A—C3A—C4A—C5A | −51.1 (5) | C3B—C4B—C5B—C6B | −177.0 (4) |
C3A—C4A—C5A—C6A | −177.0 (4) | C28B—C4B—C5B—C6B | −60.6 (4) |
C28A—C4A—C5A—C6A | −60.8 (5) | C29B—C4B—C5B—C6B | 60.0 (5) |
C29A—C4A—C5A—C6A | 59.5 (5) | C3B—C4B—C5B—C10B | 51.7 (5) |
C3A—C4A—C5A—C10A | 50.4 (4) | C28B—C4B—C5B—C10B | 168.1 (4) |
C28A—C4A—C5A—C10A | 166.6 (3) | C29B—C4B—C5B—C10B | −71.4 (5) |
C29A—C4A—C5A—C10A | −73.1 (5) | C10B—C5B—C6B—C7B | −62.4 (4) |
C4A—C5A—C6A—C7A | 162.7 (3) | C4B—C5B—C6B—C7B | 163.5 (3) |
C10A—C5A—C6A—C7A | −62.0 (4) | C5B—C6B—C7B—C8B | 57.7 (4) |
C5A—C6A—C7A—C8A | 57.4 (5) | C6B—C7B—C8B—C18B | 70.9 (4) |
C6A—C7A—C8A—C18A | 72.2 (5) | C6B—C7B—C8B—C9B | −51.4 (4) |
C6A—C7A—C8A—C9A | −50.7 (5) | C6B—C7B—C8B—C14B | −169.8 (3) |
C6A—C7A—C8A—C14A | −168.7 (4) | C7B—C8B—C9B—C11B | −173.6 (3) |
C7A—C8A—C9A—C11A | −174.9 (3) | C18B—C8B—C9B—C11B | 67.1 (4) |
C18A—C8A—C9A—C11A | 65.5 (4) | C14B—C8B—C9B—C11B | −54.1 (4) |
C14A—C8A—C9A—C11A | −54.6 (4) | C7B—C8B—C9B—C10B | 52.9 (4) |
C7A—C8A—C9A—C10A | 51.1 (4) | C18B—C8B—C9B—C10B | −66.4 (4) |
C18A—C8A—C9A—C10A | −68.5 (4) | C14B—C8B—C9B—C10B | 172.4 (3) |
C14A—C8A—C9A—C10A | 171.5 (3) | C2B—C1B—C10B—C19B | −70.5 (6) |
C2A—C1A—C10A—C19A | −71.1 (5) | C2B—C1B—C10B—C5B | 53.4 (6) |
C2A—C1A—C10A—C5A | 53.0 (5) | C2B—C1B—C10B—C9B | 166.7 (4) |
C2A—C1A—C10A—C9A | 167.2 (3) | C6B—C5B—C10B—C1B | 175.3 (4) |
C6A—C5A—C10A—C1A | 174.8 (3) | C4B—C5B—C10B—C1B | −52.5 (5) |
C4A—C5A—C10A—C1A | −51.7 (4) | C6B—C5B—C10B—C19B | −64.9 (5) |
C6A—C5A—C10A—C19A | −66.0 (5) | C4B—C5B—C10B—C19B | 67.4 (5) |
C4A—C5A—C10A—C19A | 67.4 (5) | C6B—C5B—C10B—C9B | 59.5 (4) |
C6A—C5A—C10A—C9A | 58.3 (4) | C4B—C5B—C10B—C9B | −168.3 (3) |
C4A—C5A—C10A—C9A | −168.2 (3) | C11B—C9B—C10B—C1B | 57.2 (5) |
C11A—C9A—C10A—C1A | 57.6 (4) | C8B—C9B—C10B—C1B | −171.5 (4) |
C8A—C9A—C10A—C1A | −169.6 (3) | C11B—C9B—C10B—C19B | −62.6 (5) |
C11A—C9A—C10A—C19A | −61.1 (5) | C8B—C9B—C10B—C19B | 68.7 (4) |
C8A—C9A—C10A—C19A | 71.8 (4) | C11B—C9B—C10B—C5B | 172.1 (3) |
C11A—C9A—C10A—C5A | 172.7 (3) | C8B—C9B—C10B—C5B | −56.6 (4) |
C8A—C9A—C10A—C5A | −54.4 (4) | C8B—C9B—C11B—C12B | 54.5 (5) |
C8A—C9A—C11A—C12A | 54.7 (5) | C10B—C9B—C11B—C12B | −171.9 (3) |
C10A—C9A—C11A—C12A | −170.5 (3) | C9B—C11B—C12B—O2B | 179.0 (4) |
C9A—C11A—C12A—O2A | −179.9 (4) | C9B—C11B—C12B—C13B | −57.4 (5) |
C9A—C11A—C12A—C13A | −55.9 (5) | O2B—C12B—C13B—C17B | −55.1 (6) |
O2A—C12A—C13A—C17A | −58.7 (5) | C11B—C12B—C13B—C17B | −174.8 (3) |
C11A—C12A—C13A—C17A | −178.0 (3) | O2B—C12B—C13B—C14B | −178.7 (4) |
O2A—C12A—C13A—C14A | 179.2 (3) | C11B—C12B—C13B—C14B | 61.6 (5) |
C11A—C12A—C13A—C14A | 59.9 (4) | C12B—C13B—C14B—C15B | 169.7 (4) |
C12A—C13A—C14A—C15A | 170.7 (4) | C17B—C13B—C14B—C15B | 37.2 (4) |
C17A—C13A—C14A—C15A | 39.7 (4) | C12B—C13B—C14B—C30B | 58.4 (5) |
C12A—C13A—C14A—C30A | 59.2 (4) | C17B—C13B—C14B—C30B | −74.1 (4) |
C17A—C13A—C14A—C30A | −71.7 (4) | C12B—C13B—C14B—C8B | −64.8 (4) |
C12A—C13A—C14A—C8A | −63.8 (4) | C17B—C13B—C14B—C8B | 162.7 (3) |
C17A—C13A—C14A—C8A | 165.3 (3) | C7B—C8B—C14B—C15B | −67.1 (4) |
C7A—C8A—C14A—C15A | −67.1 (5) | C18B—C8B—C14B—C15B | 51.3 (4) |
C18A—C8A—C14A—C15A | 51.1 (5) | C9B—C8B—C14B—C15B | 174.5 (3) |
C9A—C8A—C14A—C15A | 173.6 (3) | C7B—C8B—C14B—C13B | 178.1 (3) |
C7A—C8A—C14A—C13A | 178.5 (3) | C18B—C8B—C14B—C13B | −63.5 (4) |
C18A—C8A—C14A—C13A | −63.3 (4) | C9B—C8B—C14B—C13B | 59.7 (4) |
C9A—C8A—C14A—C13A | 59.2 (4) | C7B—C8B—C14B—C30B | 55.7 (4) |
C7A—C8A—C14A—C30A | 56.3 (5) | C18B—C8B—C14B—C30B | 174.0 (4) |
C18A—C8A—C14A—C30A | 174.5 (4) | C9B—C8B—C14B—C30B | −62.7 (4) |
C9A—C8A—C14A—C30A | −63.0 (4) | C13B—C14B—C15B—C16B | −41.8 (4) |
C13A—C14A—C15A—C16A | −44.0 (4) | C30B—C14B—C15B—C16B | 73.2 (4) |
C30A—C14A—C15A—C16A | 70.6 (4) | C8B—C14B—C15B—C16B | −161.0 (3) |
C8A—C14A—C15A—C16A | −163.4 (3) | C14B—C15B—C16B—C17B | 30.9 (4) |
C14A—C15A—C16A—C17A | 31.9 (5) | C12B—C13B—C17B—C20B | 93.9 (5) |
C12A—C13A—C17A—C20A | 92.9 (5) | C14B—C13B—C17B—C20B | −140.8 (4) |
C14A—C13A—C17A—C20A | −142.6 (4) | C12B—C13B—C17B—C16B | −144.2 (4) |
C12A—C13A—C17A—C16A | −145.3 (4) | C14B—C13B—C17B—C16B | −18.8 (4) |
C14A—C13A—C17A—C16A | −20.8 (4) | C15B—C16B—C17B—C20B | 118.8 (4) |
C15A—C16A—C17A—C20A | 119.5 (4) | C15B—C16B—C17B—C13B | −7.1 (5) |
C15A—C16A—C17A—C13A | −6.5 (5) | C24B—O3B—C20B—C22B | 31.5 (4) |
C24A—O3A—C20A—C22A | 27.8 (4) | C24B—O3B—C20B—C21B | −85.8 (4) |
C24A—O3A—C20A—C21A | −90.0 (4) | C24B—O3B—C20B—C17B | 154.6 (3) |
C24A—O3A—C20A—C17A | 150.8 (3) | C13B—C17B—C20B—O3B | −53.5 (5) |
C13A—C17A—C20A—O3A | −53.1 (5) | C16B—C17B—C20B—O3B | −172.4 (3) |
C16A—C17A—C20A—O3A | −172.2 (4) | C13B—C17B—C20B—C22B | 61.2 (5) |
C13A—C17A—C20A—C22A | 63.6 (5) | C16B—C17B—C20B—C22B | −57.7 (5) |
C16A—C17A—C20A—C22A | −55.5 (5) | C13B—C17B—C20B—C21B | −170.8 (4) |
C13A—C17A—C20A—C21A | −171.2 (4) | C16B—C17B—C20B—C21B | 70.3 (5) |
C16A—C17A—C20A—C21A | 69.7 (5) | O3B—C20B—C22B—C23B | −28.2 (5) |
O3A—C20A—C22A—C23A | −22.1 (5) | C21B—C20B—C22B—C23B | 86.7 (5) |
C21A—C20A—C22A—C23A | 93.9 (5) | C17B—C20B—C22B—C23B | −145.3 (5) |
C17A—C20A—C22A—C23A | −141.5 (5) | C20B—C22B—C23B—C24B | 15.2 (6) |
C20A—C22A—C23A—C24A | 9.3 (6) | C20B—O3B—C24B—C23B | −22.5 (5) |
C20A—O3A—C24A—C23A | −22.0 (5) | C20B—O3B—C24B—C25B | −147.7 (4) |
C20A—O3A—C24A—C25A | −149.2 (4) | C22B—C23B—C24B—O3B | 3.8 (6) |
C22A—C23A—C24A—O3A | 6.9 (6) | C22B—C23B—C24B—C25B | 126.4 (5) |
C22A—C23A—C24A—C25A | 128.9 (5) | O3B—C24B—C25B—C26B | 62.7 (7) |
O3A—C24A—C25A—O4A | 59.9 (5) | C23B—C24B—C25B—C26B | −57.2 (7) |
C23A—C24A—C25A—O4A | −60.2 (6) | O3B—C24B—C25B—O4B | 179.6 (4) |
O3A—C24A—C25A—C26A | −62.5 (5) | C23B—C24B—C25B—O4B | 59.7 (6) |
C23A—C24A—C25A—C26A | 177.4 (5) | O3B—C24B—C25B—C27B | −60.7 (5) |
O3A—C24A—C25A—C27A | 175.5 (4) | C23B—C24B—C25B—C27B | 179.4 (5) |
C23A—C24A—C25A—C27A | 55.4 (6) | O3B—C24B—C25B—O6 | −139.2 (3) |
C3A—O1A—C31A—O5A | −1.8 (8) | C23B—C24B—C25B—O6 | 100.9 (4) |
C3A—O1A—C31A—C32A | 179.2 (4) | C3B—O1B—C31B—O5B | 7.3 (7) |
C10B—C1B—C2B—C3B | −58.6 (6) | C3B—O1B—C31B—C32B | −173.9 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
O2A—H2A···O3A | 0.82 | 1.94 | 2.742 (4) | 164 |
O2B—H2B···O3B | 0.82 | 1.90 | 2.707 (4) | 170 |
O4A—H4A···O2A | 0.82 | 2.27 | 2.986 (6) | 146 |
O4B—H4B···O6 | 0.82 | 2.08 | 2.750 (11) | 139 |
O6—H6A···O3Ai | 0.85 | 2.10 | 2.944 (11) | 176 |
C22Ai—H22i···O6 | 0.85 | 1.84 | 2.685 (9) | 176 |
Symmetry code: (i) x, y+1, z. |
C32H54O5·0.5C2H6O | F(000) = 1196 |
Mr = 541.79 | Dx = 1.115 Mg m−3 |
Monoclinic, P21 | Cu Kα radiation, λ = 1.54178 Å |
a = 17.9895 (11) Å | Cell parameters from 2108 reflections |
b = 8.2912 (4) Å | θ = 5.9–51.2° |
c = 22.7981 (18) Å | µ = 0.58 mm−1 |
β = 108.343 (2)° | T = 293 K |
V = 3227.7 (4) Å3 | Bolck, colourless |
Z = 4 | 0.48 × 0.40 × 0.26 mm |
Bruker FRAMBO CCD area detector diffractometer | 7805 independent reflections |
Radiation source: fine-focus sealed tube | 5421 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.036 |
phi and ω scans | θmax = 66.0°, θmin = 3.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | h = −21→20 |
Tmin = 0.768, Tmax = 0.864 | k = −7→9 |
11562 measured reflections | l = −26→27 |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.054 | w = 1/[σ2(Fo2) + (0.0694P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.153 | (Δ/σ)max = 0.001 |
S = 1.03 | Δρmax = 0.30 e Å−3 |
7805 reflections | Δρmin = −0.18 e Å−3 |
715 parameters | Extinction correction: (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
1 restraint | Extinction coefficient: 0.0030 (2) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack (1983), ??? Friedel pairs |
Secondary atom site location: difference Fourier map | Absolute structure parameter: 0.0 (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 | ||
O1A | 0.9301 (2) | 0.0001 (5) | 0.33120 (17) | 0.0941 (11) | |
O2A | 0.60401 (17) | 0.0850 (3) | 0.55463 (13) | 0.0660 (8) | |
H2A | 0.5826 | 0.1322 | 0.5766 | 0.099* | |
O3A | 0.57955 (16) | 0.2645 (3) | 0.64354 (12) | 0.0564 (7) | |
O4A | 0.69646 (18) | 0.0103 (4) | 0.67556 (15) | 0.0822 (10) | |
H4A | 0.6716 | 0.0286 | 0.6393 | 0.123* | |
O5A | 0.8463 (3) | −0.0379 (7) | 0.2379 (2) | 0.1280 (18) | |
O1B | 1.01126 (19) | 0.1275 (6) | 1.11617 (15) | 0.1051 (14) | |
O2B | 0.55129 (17) | 0.2790 (4) | 0.82613 (15) | 0.0732 (9) | |
H2B | 0.5127 | 0.3309 | 0.8066 | 0.110* | |
O3B | 0.42518 (16) | 0.4557 (3) | 0.77903 (12) | 0.0567 (7) | |
O4B | 0.40567 (18) | 0.1235 (4) | 0.82069 (14) | 0.0775 (9) | |
H4B | 0.4503 | 0.1543 | 0.8246 | 0.116* | |
O5B | 1.0809 (3) | 0.1057 (10) | 1.0529 (2) | 0.181 (3) | |
O6 | 0.8204 (6) | 0.7670 (10) | 0.7036 (4) | 0.241 (4) | |
H6 | 0.7826 | 0.8269 | 0.6983 | 0.289* | |
C1A | 0.7894 (3) | 0.0139 (6) | 0.4232 (2) | 0.0733 (13) | |
H1A1 | 0.7785 | −0.0674 | 0.4500 | 0.088* | |
H1A2 | 0.7410 | 0.0356 | 0.3904 | 0.088* | |
C2A | 0.8497 (3) | −0.0524 (6) | 0.3951 (2) | 0.0832 (14) | |
H2A1 | 0.8967 | −0.0826 | 0.4279 | 0.100* | |
H2A2 | 0.8289 | −0.1484 | 0.3712 | 0.100* | |
C3A | 0.8698 (3) | 0.0699 (6) | 0.3541 (2) | 0.0767 (14) | |
H3A | 0.8230 | 0.0907 | 0.3188 | 0.092* | |
C4A | 0.9002 (3) | 0.2307 (6) | 0.3853 (2) | 0.0677 (12) | |
C5A | 0.8400 (2) | 0.2892 (5) | 0.4170 (2) | 0.0593 (10) | |
H5A | 0.7915 | 0.3048 | 0.3827 | 0.071* | |
C6A | 0.8585 (3) | 0.4564 (6) | 0.4463 (2) | 0.0719 (13) | |
H6A1 | 0.8731 | 0.5279 | 0.4181 | 0.086* | |
H6A2 | 0.9026 | 0.4488 | 0.4839 | 0.086* | |
C7A | 0.7875 (3) | 0.5272 (5) | 0.4614 (2) | 0.0663 (12) | |
H7A1 | 0.8019 | 0.6313 | 0.4812 | 0.080* | |
H7A2 | 0.7454 | 0.5446 | 0.4232 | 0.080* | |
C8A | 0.7575 (2) | 0.4200 (5) | 0.50359 (19) | 0.0529 (9) | |
C9A | 0.7457 (2) | 0.2452 (5) | 0.47592 (19) | 0.0522 (10) | |
H9A | 0.7055 | 0.2576 | 0.4356 | 0.063* | |
C10A | 0.8168 (2) | 0.1696 (5) | 0.46074 (19) | 0.0579 (10) | |
C11A | 0.7075 (2) | 0.1343 (5) | 0.51256 (19) | 0.0590 (10) | |
H11A | 0.6966 | 0.0306 | 0.4919 | 0.071* | |
H11B | 0.7445 | 0.1165 | 0.5534 | 0.071* | |
C12A | 0.6319 (2) | 0.2011 (5) | 0.51947 (18) | 0.0543 (10) | |
H12A | 0.5931 | 0.2109 | 0.4783 | 0.065* | |
C13A | 0.6474 (2) | 0.3676 (5) | 0.54869 (18) | 0.0511 (9) | |
H13A | 0.6907 | 0.3564 | 0.5873 | 0.061* | |
C14A | 0.6760 (2) | 0.4812 (5) | 0.50630 (18) | 0.0543 (10) | |
C15A | 0.6731 (3) | 0.6443 (5) | 0.5373 (2) | 0.0664 (12) | |
H15A | 0.6740 | 0.7327 | 0.5096 | 0.080* | |
H15B | 0.7170 | 0.6557 | 0.5749 | 0.080* | |
C16A | 0.5952 (3) | 0.6401 (5) | 0.5516 (2) | 0.0681 (12) | |
H16A | 0.5529 | 0.6805 | 0.5168 | 0.082* | |
H16B | 0.5984 | 0.7055 | 0.5876 | 0.082* | |
C17A | 0.5811 (2) | 0.4584 (5) | 0.56424 (19) | 0.0571 (10) | |
H17A | 0.5306 | 0.4240 | 0.5356 | 0.068* | |
C18A | 0.8185 (2) | 0.4248 (6) | 0.5691 (2) | 0.0705 (12) | |
H18A | 0.8704 | 0.4247 | 0.5658 | 0.106* | |
H18B | 0.8119 | 0.3319 | 0.5921 | 0.106* | |
H18C | 0.8109 | 0.5209 | 0.5901 | 0.106* | |
C19A | 0.8842 (3) | 0.1251 (7) | 0.5199 (2) | 0.0799 (14) | |
H19A | 0.8628 | 0.0936 | 0.5518 | 0.120* | |
H19B | 0.9178 | 0.2167 | 0.5335 | 0.120* | |
H19C | 0.9138 | 0.0372 | 0.5111 | 0.120* | |
C20A | 0.5798 (2) | 0.4373 (5) | 0.63125 (19) | 0.0587 (10) | |
C21A | 0.5037 (3) | 0.5058 (6) | 0.6375 (2) | 0.0741 (13) | |
H21A | 0.4599 | 0.4589 | 0.6066 | 0.111* | |
H21B | 0.5030 | 0.6207 | 0.6322 | 0.111* | |
H21C | 0.5006 | 0.4808 | 0.6778 | 0.111* | |
C22A | 0.6527 (3) | 0.5026 (5) | 0.6814 (2) | 0.0708 (12) | |
H22A | 0.6866 | 0.5600 | 0.6628 | 0.085* | |
H22B | 0.6376 | 0.5753 | 0.7090 | 0.085* | |
C23A | 0.6941 (3) | 0.3547 (6) | 0.7163 (2) | 0.0720 (13) | |
H23A | 0.7339 | 0.3157 | 0.6993 | 0.086* | |
H23B | 0.7182 | 0.3781 | 0.7599 | 0.086* | |
C24A | 0.6284 (2) | 0.2341 (5) | 0.70643 (19) | 0.0591 (10) | |
H24A | 0.5985 | 0.2610 | 0.7343 | 0.071* | |
C25A | 0.6505 (3) | 0.0567 (6) | 0.7145 (2) | 0.0684 (12) | |
C26A | 0.7043 (3) | 0.0300 (7) | 0.7807 (2) | 0.0945 (17) | |
H26A | 0.7223 | −0.0796 | 0.7854 | 0.142* | |
H26B | 0.6759 | 0.0516 | 0.8091 | 0.142* | |
H26C | 0.7484 | 0.1015 | 0.7890 | 0.142* | |
C27A | 0.5783 (3) | −0.0476 (6) | 0.7008 (2) | 0.0827 (14) | |
H27A | 0.5471 | −0.0338 | 0.6584 | 0.124* | |
H27B | 0.5484 | −0.0167 | 0.7272 | 0.124* | |
H27C | 0.5936 | −0.1586 | 0.7081 | 0.124* | |
C28A | 0.9028 (3) | 0.3506 (7) | 0.3343 (2) | 0.0914 (17) | |
H28A | 0.9313 | 0.3036 | 0.3094 | 0.137* | |
H28B | 0.9283 | 0.4481 | 0.3529 | 0.137* | |
H28C | 0.8504 | 0.3747 | 0.3088 | 0.137* | |
C29A | 0.9846 (2) | 0.2126 (7) | 0.4305 (2) | 0.0891 (16) | |
H29A | 0.9864 | 0.1241 | 0.4581 | 0.134* | |
H29B | 0.9995 | 0.3101 | 0.4540 | 0.134* | |
H29C | 1.0201 | 0.1925 | 0.4075 | 0.134* | |
C30A | 0.6143 (2) | 0.4919 (6) | 0.44091 (19) | 0.0685 (12) | |
H30A | 0.5626 | 0.4893 | 0.4446 | 0.103* | |
H30B | 0.6208 | 0.4022 | 0.4164 | 0.103* | |
H30C | 0.6213 | 0.5908 | 0.4214 | 0.103* | |
C31A | 0.9103 (4) | −0.0519 (8) | 0.2728 (3) | 0.0951 (18) | |
C32A | 0.9783 (4) | −0.1233 (9) | 0.2582 (3) | 0.134 (3) | |
H32A | 0.9912 | −0.2256 | 0.2786 | 0.201* | |
H32B | 1.0224 | −0.0521 | 0.2722 | 0.201* | |
H32C | 0.9651 | −0.1382 | 0.2143 | 0.201* | |
C1B | 0.8170 (3) | 0.1674 (7) | 0.9912 (2) | 0.0805 (14) | |
H1B1 | 0.7793 | 0.0847 | 0.9714 | 0.097* | |
H1B2 | 0.8336 | 0.2203 | 0.9596 | 0.097* | |
C2B | 0.8879 (3) | 0.0879 (8) | 1.0379 (3) | 0.0962 (18) | |
H2B1 | 0.8709 | 0.0287 | 1.0681 | 0.115* | |
H2B2 | 0.9114 | 0.0119 | 1.0167 | 0.115* | |
C3B | 0.9473 (3) | 0.2112 (8) | 1.0701 (2) | 0.0894 (17) | |
H3B | 0.9682 | 0.2615 | 1.0397 | 0.107* | |
C4B | 0.9178 (3) | 0.3439 (8) | 1.1037 (2) | 0.0856 (16) | |
C5B | 0.8418 (3) | 0.4145 (7) | 1.0566 (2) | 0.0751 (14) | |
H5B | 0.8594 | 0.4645 | 1.0244 | 0.090* | |
C6B | 0.8061 (3) | 0.5541 (7) | 1.0834 (2) | 0.0906 (16) | |
H6B1 | 0.7787 | 0.5114 | 1.1104 | 0.109* | |
H6B2 | 0.8475 | 0.6245 | 1.1075 | 0.109* | |
C7B | 0.7490 (3) | 0.6505 (7) | 1.0309 (2) | 0.0860 (15) | |
H7B1 | 0.7777 | 0.6985 | 1.0058 | 0.103* | |
H7B2 | 0.7270 | 0.7375 | 1.0487 | 0.103* | |
C8B | 0.6811 (3) | 0.5470 (6) | 0.9888 (2) | 0.0658 (12) | |
C9B | 0.7172 (2) | 0.3922 (5) | 0.96911 (19) | 0.0600 (11) | |
H9B | 0.7485 | 0.4340 | 0.9443 | 0.072* | |
C10B | 0.7772 (3) | 0.2911 (7) | 1.0213 (2) | 0.0679 (12) | |
C11B | 0.6532 (3) | 0.2911 (6) | 0.92312 (19) | 0.0629 (11) | |
H11C | 0.6773 | 0.1980 | 0.9107 | 0.075* | |
H11D | 0.6169 | 0.2520 | 0.9436 | 0.075* | |
C12B | 0.6079 (2) | 0.3852 (5) | 0.86590 (19) | 0.0589 (10) | |
H12B | 0.6444 | 0.4200 | 0.8443 | 0.071* | |
C13B | 0.5717 (2) | 0.5336 (5) | 0.88482 (18) | 0.0552 (10) | |
H13B | 0.5386 | 0.4961 | 0.9090 | 0.066* | |
C14B | 0.6375 (3) | 0.6416 (5) | 0.9287 (2) | 0.0630 (11) | |
C15B | 0.5885 (3) | 0.7876 (6) | 0.9347 (2) | 0.0806 (14) | |
H15C | 0.6218 | 0.8800 | 0.9508 | 0.097* | |
H15D | 0.5579 | 0.7639 | 0.9618 | 0.097* | |
C16B | 0.5351 (3) | 0.8200 (5) | 0.8687 (2) | 0.0781 (14) | |
H16C | 0.5598 | 0.8946 | 0.8478 | 0.094* | |
H16D | 0.4857 | 0.8657 | 0.8692 | 0.094* | |
C17B | 0.5218 (2) | 0.6524 (5) | 0.8354 (2) | 0.0604 (11) | |
H17B | 0.5450 | 0.6575 | 0.8019 | 0.072* | |
C18B | 0.6244 (3) | 0.5045 (7) | 1.0259 (2) | 0.0844 (16) | |
H18D | 0.6540 | 0.4665 | 1.0662 | 0.127* | |
H18E | 0.5887 | 0.4219 | 1.0045 | 0.127* | |
H18F | 0.5954 | 0.5989 | 1.0298 | 0.127* | |
C19B | 0.7375 (3) | 0.2024 (7) | 1.0623 (2) | 0.0929 (17) | |
H19D | 0.6866 | 0.1661 | 1.0376 | 0.139* | |
H19E | 0.7322 | 0.2743 | 1.0938 | 0.139* | |
H19F | 0.7687 | 0.1113 | 1.0813 | 0.139* | |
C20B | 0.4349 (3) | 0.6167 (5) | 0.8065 (2) | 0.0608 (11) | |
C21B | 0.3981 (3) | 0.7351 (6) | 0.7544 (2) | 0.0833 (15) | |
H21D | 0.4236 | 0.7260 | 0.7233 | 0.125* | |
H21E | 0.4041 | 0.8430 | 0.7705 | 0.125* | |
H21F | 0.3434 | 0.7109 | 0.7365 | 0.125* | |
C22B | 0.3882 (3) | 0.6090 (6) | 0.8529 (2) | 0.0697 (12) | |
H22C | 0.4228 | 0.6245 | 0.8948 | 0.084* | |
H22D | 0.3483 | 0.6923 | 0.8438 | 0.084* | |
C23B | 0.3507 (3) | 0.4434 (6) | 0.8461 (2) | 0.0784 (14) | |
H23C | 0.2974 | 0.4496 | 0.8473 | 0.094* | |
H23D | 0.3805 | 0.3710 | 0.8784 | 0.094* | |
C24B | 0.3526 (2) | 0.3881 (5) | 0.7829 (2) | 0.0600 (11) | |
H24B | 0.3088 | 0.4385 | 0.7512 | 0.072* | |
C25B | 0.3512 (3) | 0.2079 (5) | 0.7704 (2) | 0.0631 (11) | |
C26B | 0.3681 (3) | 0.1761 (6) | 0.7103 (2) | 0.0796 (14) | |
H26D | 0.4213 | 0.2055 | 0.7148 | 0.119* | |
H26E | 0.3332 | 0.2390 | 0.6778 | 0.119* | |
H26F | 0.3606 | 0.0636 | 0.7001 | 0.119* | |
C27B | 0.2708 (3) | 0.1415 (7) | 0.7685 (3) | 0.0936 (16) | |
H27D | 0.2699 | 0.0268 | 0.7626 | 0.140* | |
H27E | 0.2309 | 0.1907 | 0.7349 | 0.140* | |
H27F | 0.2615 | 0.1656 | 0.8067 | 0.140* | |
C28B | 0.9814 (3) | 0.4759 (10) | 1.1194 (3) | 0.117 (2) | |
H28D | 1.0308 | 0.4293 | 1.1425 | 0.175* | |
H28E | 0.9676 | 0.5586 | 1.1436 | 0.175* | |
H28F | 0.9855 | 0.5219 | 1.0819 | 0.175* | |
C29B | 0.9065 (3) | 0.2828 (10) | 1.1638 (2) | 0.109 (2) | |
H29D | 0.8742 | 0.1880 | 1.1554 | 0.164* | |
H29E | 0.8816 | 0.3651 | 1.1807 | 0.164* | |
H29F | 0.9565 | 0.2571 | 1.1930 | 0.164* | |
C30B | 0.6943 (3) | 0.7039 (6) | 0.8946 (2) | 0.0782 (14) | |
H30D | 0.6659 | 0.7190 | 0.8516 | 0.117* | |
H30E | 0.7353 | 0.6264 | 0.8987 | 0.117* | |
H30F | 0.7166 | 0.8047 | 0.9123 | 0.117* | |
C31B | 1.0714 (4) | 0.0792 (11) | 1.1008 (3) | 0.124 (3) | |
C32B | 1.1291 (4) | −0.0131 (13) | 1.1526 (3) | 0.158 (4) | |
H32D | 1.1800 | −0.0090 | 1.1474 | 0.237* | |
H32E | 1.1125 | −0.1234 | 1.1517 | 0.237* | |
H32F | 1.1314 | 0.0344 | 1.1915 | 0.237* | |
C33 | 0.8766 (5) | 0.843 (2) | 0.6824 (6) | 0.215 (6) | |
H33A | 0.8642 | 0.8243 | 0.6383 | 0.258* | |
H33B | 0.9276 | 0.7961 | 0.7028 | 0.258* | |
C34 | 0.8799 (7) | 1.0225 (16) | 0.6945 (5) | 0.220 (6) | |
H34A | 0.8343 | 1.0731 | 0.6668 | 0.330* | |
H34B | 0.9260 | 1.0667 | 0.6880 | 0.330* | |
H34C | 0.8815 | 1.0418 | 0.7364 | 0.330* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1A | 0.085 (2) | 0.109 (3) | 0.095 (3) | 0.023 (2) | 0.038 (2) | −0.009 (2) |
O2A | 0.088 (2) | 0.0454 (15) | 0.0740 (18) | −0.0128 (15) | 0.0388 (16) | −0.0035 (15) |
O3A | 0.0676 (17) | 0.0480 (15) | 0.0527 (15) | −0.0030 (14) | 0.0177 (14) | 0.0011 (13) |
O4A | 0.084 (2) | 0.089 (2) | 0.082 (2) | 0.031 (2) | 0.0379 (18) | 0.0143 (19) |
O5A | 0.122 (3) | 0.162 (5) | 0.114 (3) | −0.040 (4) | 0.058 (3) | −0.048 (4) |
O1B | 0.074 (2) | 0.165 (4) | 0.075 (2) | 0.035 (3) | 0.0224 (18) | 0.020 (3) |
O2B | 0.0685 (18) | 0.0580 (17) | 0.085 (2) | 0.0118 (16) | 0.0128 (16) | −0.0168 (17) |
O3B | 0.0667 (17) | 0.0457 (14) | 0.0618 (16) | 0.0088 (14) | 0.0261 (14) | 0.0008 (14) |
O4B | 0.091 (2) | 0.0582 (18) | 0.076 (2) | 0.0058 (18) | 0.0148 (17) | 0.0138 (17) |
O5B | 0.131 (4) | 0.321 (10) | 0.105 (3) | 0.088 (5) | 0.056 (3) | 0.027 (5) |
O6 | 0.304 (10) | 0.142 (6) | 0.291 (10) | 0.045 (7) | 0.115 (8) | 0.030 (7) |
C1A | 0.087 (3) | 0.058 (3) | 0.085 (3) | 0.000 (3) | 0.041 (3) | −0.008 (3) |
C2A | 0.097 (4) | 0.067 (3) | 0.096 (4) | 0.003 (3) | 0.045 (3) | −0.011 (3) |
C3A | 0.071 (3) | 0.083 (3) | 0.085 (3) | 0.011 (3) | 0.037 (3) | −0.005 (3) |
C4A | 0.060 (3) | 0.070 (3) | 0.077 (3) | 0.005 (2) | 0.027 (2) | 0.007 (3) |
C5A | 0.056 (2) | 0.058 (2) | 0.067 (3) | 0.003 (2) | 0.022 (2) | 0.007 (2) |
C6A | 0.074 (3) | 0.060 (3) | 0.089 (3) | −0.008 (3) | 0.035 (3) | 0.005 (3) |
C7A | 0.076 (3) | 0.045 (2) | 0.083 (3) | −0.007 (2) | 0.033 (3) | 0.007 (2) |
C8A | 0.058 (2) | 0.041 (2) | 0.059 (2) | −0.0052 (19) | 0.0172 (19) | 0.0011 (19) |
C9A | 0.061 (2) | 0.040 (2) | 0.058 (2) | −0.0006 (19) | 0.022 (2) | 0.0042 (19) |
C10A | 0.066 (2) | 0.048 (2) | 0.060 (2) | 0.006 (2) | 0.021 (2) | 0.006 (2) |
C11A | 0.079 (3) | 0.038 (2) | 0.065 (2) | −0.001 (2) | 0.030 (2) | 0.001 (2) |
C12A | 0.068 (2) | 0.044 (2) | 0.054 (2) | −0.009 (2) | 0.023 (2) | −0.0002 (19) |
C13A | 0.058 (2) | 0.041 (2) | 0.054 (2) | 0.0004 (19) | 0.0169 (18) | 0.0027 (18) |
C14A | 0.062 (2) | 0.043 (2) | 0.058 (2) | 0.002 (2) | 0.0183 (19) | 0.006 (2) |
C15A | 0.080 (3) | 0.040 (2) | 0.083 (3) | 0.001 (2) | 0.032 (2) | 0.008 (2) |
C16A | 0.084 (3) | 0.049 (2) | 0.076 (3) | 0.009 (2) | 0.032 (2) | 0.012 (2) |
C17A | 0.060 (2) | 0.048 (2) | 0.061 (2) | 0.000 (2) | 0.016 (2) | 0.005 (2) |
C18A | 0.061 (3) | 0.069 (3) | 0.076 (3) | −0.004 (2) | 0.014 (2) | −0.013 (3) |
C19A | 0.086 (3) | 0.087 (4) | 0.068 (3) | 0.032 (3) | 0.025 (3) | 0.020 (3) |
C20A | 0.068 (3) | 0.044 (2) | 0.066 (3) | 0.003 (2) | 0.023 (2) | 0.000 (2) |
C21A | 0.086 (3) | 0.066 (3) | 0.082 (3) | 0.012 (3) | 0.043 (3) | 0.003 (3) |
C22A | 0.085 (3) | 0.052 (3) | 0.073 (3) | −0.006 (2) | 0.022 (3) | −0.011 (2) |
C23A | 0.073 (3) | 0.073 (3) | 0.063 (3) | −0.007 (3) | 0.011 (2) | 0.000 (2) |
C24A | 0.065 (3) | 0.060 (3) | 0.053 (2) | 0.003 (2) | 0.020 (2) | 0.003 (2) |
C25A | 0.083 (3) | 0.061 (3) | 0.070 (3) | 0.010 (3) | 0.035 (3) | 0.011 (2) |
C26A | 0.109 (4) | 0.095 (4) | 0.075 (3) | 0.026 (4) | 0.022 (3) | 0.032 (3) |
C27A | 0.104 (4) | 0.053 (3) | 0.097 (4) | −0.003 (3) | 0.039 (3) | 0.010 (3) |
C28A | 0.088 (3) | 0.104 (4) | 0.092 (4) | 0.018 (3) | 0.042 (3) | 0.021 (3) |
C29A | 0.062 (3) | 0.108 (4) | 0.093 (4) | 0.012 (3) | 0.018 (3) | −0.004 (3) |
C30A | 0.065 (3) | 0.074 (3) | 0.066 (3) | 0.011 (3) | 0.020 (2) | 0.019 (3) |
C31A | 0.107 (4) | 0.092 (4) | 0.102 (5) | −0.017 (4) | 0.055 (4) | −0.019 (4) |
C32A | 0.164 (6) | 0.120 (6) | 0.152 (6) | 0.015 (5) | 0.100 (5) | −0.024 (5) |
C1B | 0.074 (3) | 0.089 (4) | 0.076 (3) | 0.021 (3) | 0.022 (2) | 0.003 (3) |
C2B | 0.076 (3) | 0.119 (5) | 0.089 (4) | 0.029 (4) | 0.019 (3) | 0.006 (4) |
C3B | 0.071 (3) | 0.130 (5) | 0.066 (3) | 0.016 (4) | 0.019 (3) | 0.016 (3) |
C4B | 0.074 (3) | 0.122 (5) | 0.058 (3) | 0.008 (3) | 0.016 (2) | 0.007 (3) |
C5B | 0.077 (3) | 0.096 (4) | 0.054 (2) | 0.008 (3) | 0.022 (2) | 0.004 (3) |
C6B | 0.095 (4) | 0.106 (4) | 0.061 (3) | 0.009 (4) | 0.012 (3) | −0.012 (3) |
C7B | 0.094 (3) | 0.080 (3) | 0.073 (3) | 0.004 (3) | 0.011 (3) | −0.016 (3) |
C8B | 0.078 (3) | 0.063 (3) | 0.061 (3) | 0.006 (2) | 0.029 (2) | −0.004 (2) |
C9B | 0.070 (3) | 0.061 (3) | 0.057 (2) | 0.002 (2) | 0.031 (2) | 0.002 (2) |
C10B | 0.071 (3) | 0.082 (3) | 0.057 (3) | 0.009 (3) | 0.029 (2) | 0.009 (3) |
C11B | 0.071 (3) | 0.055 (2) | 0.067 (3) | 0.006 (2) | 0.028 (2) | 0.002 (2) |
C12B | 0.067 (3) | 0.052 (2) | 0.059 (2) | 0.004 (2) | 0.023 (2) | −0.003 (2) |
C13B | 0.066 (2) | 0.047 (2) | 0.058 (2) | 0.002 (2) | 0.028 (2) | 0.002 (2) |
C14B | 0.074 (3) | 0.046 (2) | 0.067 (3) | 0.001 (2) | 0.021 (2) | −0.001 (2) |
C15B | 0.091 (3) | 0.053 (3) | 0.089 (4) | 0.008 (3) | 0.015 (3) | −0.011 (3) |
C16B | 0.091 (3) | 0.045 (2) | 0.095 (4) | 0.003 (2) | 0.025 (3) | 0.003 (3) |
C17B | 0.072 (3) | 0.045 (2) | 0.069 (3) | 0.001 (2) | 0.029 (2) | 0.004 (2) |
C18B | 0.094 (3) | 0.105 (4) | 0.067 (3) | 0.025 (3) | 0.043 (3) | 0.008 (3) |
C19B | 0.085 (3) | 0.110 (4) | 0.092 (4) | 0.007 (3) | 0.041 (3) | 0.037 (4) |
C20B | 0.072 (3) | 0.046 (2) | 0.068 (3) | 0.009 (2) | 0.027 (2) | 0.000 (2) |
C21B | 0.091 (3) | 0.054 (3) | 0.094 (4) | 0.008 (3) | 0.013 (3) | 0.011 (3) |
C22B | 0.072 (3) | 0.059 (3) | 0.081 (3) | 0.012 (2) | 0.028 (2) | −0.015 (3) |
C23B | 0.090 (3) | 0.077 (3) | 0.084 (3) | 0.001 (3) | 0.049 (3) | −0.008 (3) |
C24B | 0.058 (2) | 0.054 (2) | 0.067 (3) | 0.006 (2) | 0.020 (2) | 0.001 (2) |
C25B | 0.065 (3) | 0.049 (2) | 0.072 (3) | 0.004 (2) | 0.016 (2) | 0.005 (2) |
C26B | 0.100 (3) | 0.063 (3) | 0.070 (3) | 0.010 (3) | 0.020 (3) | −0.008 (3) |
C27B | 0.086 (3) | 0.071 (3) | 0.121 (4) | −0.009 (3) | 0.028 (3) | 0.005 (3) |
C28B | 0.086 (4) | 0.159 (7) | 0.090 (4) | −0.007 (5) | 0.006 (3) | −0.007 (5) |
C29B | 0.103 (4) | 0.163 (6) | 0.059 (3) | 0.030 (5) | 0.023 (3) | 0.021 (4) |
C30B | 0.080 (3) | 0.065 (3) | 0.084 (3) | −0.014 (3) | 0.017 (3) | 0.010 (3) |
C31B | 0.088 (4) | 0.203 (9) | 0.080 (4) | 0.038 (5) | 0.024 (3) | 0.003 (5) |
C32B | 0.103 (4) | 0.254 (11) | 0.110 (5) | 0.078 (6) | 0.023 (4) | 0.028 (6) |
C33 | 0.092 (6) | 0.279 (18) | 0.293 (15) | −0.004 (8) | 0.087 (7) | −0.058 (14) |
C34 | 0.251 (12) | 0.241 (14) | 0.180 (9) | −0.161 (11) | 0.085 (9) | −0.022 (9) |
O1A—C31A | 1.337 (7) | C30A—H30A | 0.9600 |
O1A—C3A | 1.464 (5) | C30A—H30B | 0.9600 |
O2A—C12A | 1.440 (4) | C30A—H30C | 0.9600 |
O2A—H2A | 0.8200 | C31A—C32A | 1.488 (8) |
O3A—C24A | 1.449 (5) | C32A—H32A | 0.9600 |
O3A—C20A | 1.460 (5) | C32A—H32B | 0.9600 |
O4A—C25A | 1.443 (5) | C32A—H32C | 0.9600 |
O4A—H4A | 0.8200 | C1B—C2B | 1.529 (6) |
O5A—C31A | 1.182 (7) | C1B—C10B | 1.530 (6) |
O1B—C31B | 1.302 (6) | C1B—H1B1 | 0.9700 |
O1B—C3B | 1.465 (6) | C1B—H1B2 | 0.9700 |
O2B—C12B | 1.433 (5) | C2B—C3B | 1.494 (8) |
O2B—H2B | 0.8200 | C2B—H2B1 | 0.9700 |
O3B—C24B | 1.450 (5) | C2B—H2B2 | 0.9700 |
O3B—C20B | 1.462 (5) | C3B—C4B | 1.527 (7) |
O4B—C25B | 1.434 (5) | C3B—H3B | 0.9800 |
O4B—H4B | 0.8200 | C4B—C29B | 1.535 (6) |
O5B—C31B | 1.177 (7) | C4B—C28B | 1.541 (8) |
O6—C33 | 1.400 (11) | C4B—C5B | 1.562 (6) |
O6—H6 | 0.8200 | C5B—C6B | 1.539 (7) |
C1A—C2A | 1.526 (6) | C5B—C10B | 1.567 (7) |
C1A—C10A | 1.541 (6) | C5B—H5B | 0.9800 |
C1A—H1A1 | 0.9700 | C6B—C7B | 1.533 (7) |
C1A—H1A2 | 0.9700 | C6B—H6B1 | 0.9700 |
C2A—C3A | 1.498 (7) | C6B—H6B2 | 0.9700 |
C2A—H2A1 | 0.9700 | C7B—C8B | 1.553 (6) |
C2A—H2A2 | 0.9700 | C7B—H7B1 | 0.9700 |
C3A—C4A | 1.528 (7) | C7B—H7B2 | 0.9700 |
C3A—H3A | 0.9800 | C8B—C18B | 1.555 (6) |
C4A—C28A | 1.542 (7) | C8B—C14B | 1.560 (6) |
C4A—C29A | 1.552 (6) | C8B—C9B | 1.567 (6) |
C4A—C5A | 1.557 (6) | C9B—C11B | 1.539 (6) |
C5A—C6A | 1.529 (6) | C9B—C10B | 1.574 (6) |
C5A—C10A | 1.553 (6) | C9B—H9B | 0.9800 |
C5A—H5A | 0.9800 | C10B—C19B | 1.532 (6) |
C6A—C7A | 1.541 (6) | C11B—C12B | 1.518 (6) |
C6A—H6A1 | 0.9700 | C11B—H11C | 0.9700 |
C6A—H6A2 | 0.9700 | C11B—H11D | 0.9700 |
C7A—C8A | 1.526 (5) | C12B—C13B | 1.517 (5) |
C7A—H7A1 | 0.9700 | C12B—H12B | 0.9800 |
C7A—H7A2 | 0.9700 | C13B—C17B | 1.552 (5) |
C8A—C18A | 1.551 (5) | C13B—C14B | 1.568 (6) |
C8A—C9A | 1.568 (5) | C13B—H13B | 0.9800 |
C8A—C14A | 1.573 (5) | C14B—C15B | 1.529 (6) |
C9A—C11A | 1.542 (5) | C14B—C30B | 1.554 (6) |
C9A—C10A | 1.558 (5) | C15B—C16B | 1.532 (6) |
C9A—H9A | 0.9800 | C15B—H15C | 0.9700 |
C10A—C19A | 1.548 (5) | C15B—H15D | 0.9700 |
C11A—C12A | 1.522 (5) | C16B—C17B | 1.565 (6) |
C11A—H11A | 0.9700 | C16B—H16C | 0.9700 |
C11A—H11B | 0.9700 | C16B—H16D | 0.9700 |
C12A—C13A | 1.520 (5) | C17B—C20B | 1.522 (6) |
C12A—H12A | 0.9800 | C17B—H17B | 0.9800 |
C13A—C17A | 1.543 (5) | C18B—H18D | 0.9600 |
C13A—C14A | 1.548 (5) | C18B—H18E | 0.9600 |
C13A—H13A | 0.9800 | C18B—H18F | 0.9600 |
C14A—C15A | 1.533 (6) | C19B—H19D | 0.9600 |
C14A—C30A | 1.556 (5) | C19B—H19E | 0.9600 |
C15A—C16A | 1.536 (6) | C19B—H19F | 0.9600 |
C15A—H15A | 0.9700 | C20B—C21B | 1.523 (6) |
C15A—H15B | 0.9700 | C20B—C22B | 1.546 (6) |
C16A—C17A | 1.569 (6) | C21B—H21D | 0.9600 |
C16A—H16A | 0.9700 | C21B—H21E | 0.9600 |
C16A—H16B | 0.9700 | C21B—H21F | 0.9600 |
C17A—C20A | 1.545 (5) | C22B—C23B | 1.516 (7) |
C17A—H17A | 0.9800 | C22B—H22C | 0.9700 |
C18A—H18A | 0.9600 | C22B—H22D | 0.9700 |
C18A—H18B | 0.9600 | C23B—C24B | 1.521 (6) |
C18A—H18C | 0.9600 | C23B—H23C | 0.9700 |
C19A—H19A | 0.9600 | C23B—H23D | 0.9700 |
C19A—H19B | 0.9600 | C24B—C25B | 1.520 (6) |
C19A—H19C | 0.9600 | C24B—H24B | 0.9800 |
C20A—C21A | 1.529 (5) | C25B—C26B | 1.517 (6) |
C20A—C22A | 1.542 (6) | C25B—C27B | 1.535 (6) |
C21A—H21A | 0.9600 | C26B—H26D | 0.9600 |
C21A—H21B | 0.9600 | C26B—H26E | 0.9600 |
C21A—H21C | 0.9600 | C26B—H26F | 0.9600 |
C22A—C23A | 1.523 (6) | C27B—H27D | 0.9600 |
C22A—H22A | 0.9700 | C27B—H27E | 0.9600 |
C22A—H22B | 0.9700 | C27B—H27F | 0.9600 |
C23A—C24A | 1.510 (6) | C28B—H28D | 0.9600 |
C23A—H23A | 0.9700 | C28B—H28E | 0.9600 |
C23A—H23B | 0.9700 | C28B—H28F | 0.9600 |
C24A—C25A | 1.520 (6) | C29B—H29D | 0.9600 |
C24A—H24A | 0.9800 | C29B—H29E | 0.9600 |
C25A—C27A | 1.508 (6) | C29B—H29F | 0.9600 |
C25A—C26A | 1.530 (6) | C30B—H30D | 0.9600 |
C26A—H26A | 0.9600 | C30B—H30E | 0.9600 |
C26A—H26B | 0.9600 | C30B—H30F | 0.9600 |
C26A—H26C | 0.9600 | C31B—C32B | 1.512 (9) |
C27A—H27A | 0.9600 | C32B—H32D | 0.9600 |
C27A—H27B | 0.9600 | C32B—H32E | 0.9600 |
C27A—H27C | 0.9600 | C32B—H32F | 0.9600 |
C28A—H28A | 0.9600 | C33—C34 | 1.512 (15) |
C28A—H28B | 0.9600 | C33—H33A | 0.9700 |
C28A—H28C | 0.9600 | C33—H33B | 0.9700 |
C29A—H29A | 0.9600 | C34—H34A | 0.9600 |
C29A—H29B | 0.9600 | C34—H34B | 0.9600 |
C29A—H29C | 0.9600 | C34—H34C | 0.9600 |
C31A—O1A—C3A | 119.2 (4) | C10B—C1B—H1B1 | 109.1 |
C12A—O2A—H2A | 109.5 | C2B—C1B—H1B2 | 109.1 |
C24A—O3A—C20A | 108.8 (3) | C10B—C1B—H1B2 | 109.1 |
C25A—O4A—H4A | 109.5 | H1B1—C1B—H1B2 | 107.8 |
C31B—O1B—C3B | 119.0 (4) | C3B—C2B—C1B | 111.0 (5) |
C12B—O2B—H2B | 109.5 | C3B—C2B—H2B1 | 109.4 |
C24B—O3B—C20B | 108.4 (3) | C1B—C2B—H2B1 | 109.4 |
C25B—O4B—H4B | 109.5 | C3B—C2B—H2B2 | 109.4 |
C33—O6—H6 | 109.5 | C1B—C2B—H2B2 | 109.4 |
C2A—C1A—C10A | 112.9 (4) | H2B1—C2B—H2B2 | 108.0 |
C2A—C1A—H1A1 | 109.0 | O1B—C3B—C2B | 107.9 (5) |
C10A—C1A—H1A1 | 109.0 | O1B—C3B—C4B | 107.5 (4) |
C2A—C1A—H1A2 | 109.0 | C2B—C3B—C4B | 115.6 (4) |
C10A—C1A—H1A2 | 109.0 | O1B—C3B—H3B | 108.5 |
H1A1—C1A—H1A2 | 107.8 | C2B—C3B—H3B | 108.5 |
C3A—C2A—C1A | 111.2 (4) | C4B—C3B—H3B | 108.5 |
C3A—C2A—H2A1 | 109.4 | C3B—C4B—C29B | 112.0 (5) |
C1A—C2A—H2A1 | 109.4 | C3B—C4B—C28B | 106.2 (5) |
C3A—C2A—H2A2 | 109.4 | C29B—C4B—C28B | 108.9 (5) |
C1A—C2A—H2A2 | 109.4 | C3B—C4B—C5B | 107.0 (4) |
H2A1—C2A—H2A2 | 108.0 | C29B—C4B—C5B | 113.7 (4) |
O1A—C3A—C2A | 107.8 (4) | C28B—C4B—C5B | 108.6 (5) |
O1A—C3A—C4A | 108.3 (4) | C6B—C5B—C4B | 113.2 (4) |
C2A—C3A—C4A | 114.9 (4) | C6B—C5B—C10B | 111.1 (4) |
O1A—C3A—H3A | 108.5 | C4B—C5B—C10B | 117.1 (5) |
C2A—C3A—H3A | 108.5 | C6B—C5B—H5B | 104.6 |
C4A—C3A—H3A | 108.5 | C4B—C5B—H5B | 104.6 |
C3A—C4A—C28A | 107.7 (4) | C10B—C5B—H5B | 104.6 |
C3A—C4A—C29A | 110.9 (4) | C7B—C6B—C5B | 110.1 (4) |
C28A—C4A—C29A | 107.9 (4) | C7B—C6B—H6B1 | 109.6 |
C3A—C4A—C5A | 106.8 (4) | C5B—C6B—H6B1 | 109.6 |
C28A—C4A—C5A | 109.9 (4) | C7B—C6B—H6B2 | 109.6 |
C29A—C4A—C5A | 113.5 (4) | C5B—C6B—H6B2 | 109.6 |
C6A—C5A—C10A | 111.4 (4) | H6B1—C6B—H6B2 | 108.1 |
C6A—C5A—C4A | 113.4 (4) | C6B—C7B—C8B | 113.4 (5) |
C10A—C5A—C4A | 117.8 (4) | C6B—C7B—H7B1 | 108.9 |
C6A—C5A—H5A | 104.2 | C8B—C7B—H7B1 | 108.9 |
C10A—C5A—H5A | 104.2 | C6B—C7B—H7B2 | 108.9 |
C4A—C5A—H5A | 104.2 | C8B—C7B—H7B2 | 108.9 |
C5A—C6A—C7A | 111.2 (4) | H7B1—C7B—H7B2 | 107.7 |
C5A—C6A—H6A1 | 109.4 | C7B—C8B—C18B | 108.2 (4) |
C7A—C6A—H6A1 | 109.4 | C7B—C8B—C14B | 110.2 (4) |
C5A—C6A—H6A2 | 109.4 | C18B—C8B—C14B | 111.0 (4) |
C7A—C6A—H6A2 | 109.4 | C7B—C8B—C9B | 108.3 (4) |
H6A1—C6A—H6A2 | 108.0 | C18B—C8B—C9B | 111.9 (4) |
C8A—C7A—C6A | 113.6 (4) | C14B—C8B—C9B | 107.4 (3) |
C8A—C7A—H7A1 | 108.8 | C11B—C9B—C8B | 110.7 (3) |
C6A—C7A—H7A1 | 108.8 | C11B—C9B—C10B | 114.4 (4) |
C8A—C7A—H7A2 | 108.8 | C8B—C9B—C10B | 117.9 (4) |
C6A—C7A—H7A2 | 108.8 | C11B—C9B—H9B | 104.0 |
H7A1—C7A—H7A2 | 107.7 | C8B—C9B—H9B | 104.0 |
C7A—C8A—C18A | 108.0 (3) | C10B—C9B—H9B | 104.0 |
C7A—C8A—C9A | 108.4 (3) | C1B—C10B—C19B | 109.0 (5) |
C18A—C8A—C9A | 112.2 (3) | C1B—C10B—C5B | 107.0 (4) |
C7A—C8A—C14A | 110.8 (3) | C19B—C10B—C5B | 114.3 (4) |
C18A—C8A—C14A | 109.8 (3) | C1B—C10B—C9B | 109.0 (3) |
C9A—C8A—C14A | 107.7 (3) | C19B—C10B—C9B | 112.1 (4) |
C11A—C9A—C10A | 114.6 (3) | C5B—C10B—C9B | 105.2 (4) |
C11A—C9A—C8A | 111.1 (3) | C12B—C11B—C9B | 112.9 (4) |
C10A—C9A—C8A | 116.4 (3) | C12B—C11B—H11C | 109.0 |
C11A—C9A—H9A | 104.4 | C9B—C11B—H11C | 109.0 |
C10A—C9A—H9A | 104.4 | C12B—C11B—H11D | 109.0 |
C8A—C9A—H9A | 104.4 | C9B—C11B—H11D | 109.0 |
C1A—C10A—C19A | 108.0 (4) | H11C—C11B—H11D | 107.8 |
C1A—C10A—C5A | 106.4 (3) | O2B—C12B—C13B | 113.3 (3) |
C19A—C10A—C5A | 114.6 (4) | O2B—C12B—C11B | 108.1 (4) |
C1A—C10A—C9A | 108.6 (3) | C13B—C12B—C11B | 109.6 (3) |
C19A—C10A—C9A | 112.0 (3) | O2B—C12B—H12B | 108.6 |
C5A—C10A—C9A | 106.9 (3) | C13B—C12B—H12B | 108.6 |
C12A—C11A—C9A | 113.8 (3) | C11B—C12B—H12B | 108.6 |
C12A—C11A—H11A | 108.8 | C12B—C13B—C17B | 120.7 (3) |
C9A—C11A—H11A | 108.8 | C12B—C13B—C14B | 109.8 (3) |
C12A—C11A—H11B | 108.8 | C17B—C13B—C14B | 104.4 (3) |
C9A—C11A—H11B | 108.8 | C12B—C13B—H13B | 107.1 |
H11A—C11A—H11B | 107.7 | C17B—C13B—H13B | 107.1 |
O2A—C12A—C13A | 114.3 (3) | C14B—C13B—H13B | 107.1 |
O2A—C12A—C11A | 107.1 (3) | C15B—C14B—C30B | 105.6 (4) |
C13A—C12A—C11A | 109.2 (3) | C15B—C14B—C8B | 117.6 (4) |
O2A—C12A—H12A | 108.7 | C30B—C14B—C8B | 112.4 (3) |
C13A—C12A—H12A | 108.7 | C15B—C14B—C13B | 99.7 (3) |
C11A—C12A—H12A | 108.7 | C30B—C14B—C13B | 110.7 (4) |
C12A—C13A—C17A | 119.7 (3) | C8B—C14B—C13B | 110.1 (4) |
C12A—C13A—C14A | 109.3 (3) | C14B—C15B—C16B | 104.6 (4) |
C17A—C13A—C14A | 106.2 (3) | C14B—C15B—H15C | 110.8 |
C12A—C13A—H13A | 107.0 | C16B—C15B—H15C | 110.8 |
C17A—C13A—H13A | 107.0 | C14B—C15B—H15D | 110.8 |
C14A—C13A—H13A | 107.0 | C16B—C15B—H15D | 110.8 |
C15A—C14A—C13A | 100.6 (3) | H15C—C15B—H15D | 108.9 |
C15A—C14A—C30A | 105.9 (4) | C15B—C16B—C17B | 105.8 (4) |
C13A—C14A—C30A | 110.8 (3) | C15B—C16B—H16C | 110.6 |
C15A—C14A—C8A | 118.0 (4) | C17B—C16B—H16C | 110.6 |
C13A—C14A—C8A | 109.0 (3) | C15B—C16B—H16D | 110.6 |
C30A—C14A—C8A | 112.0 (3) | C17B—C16B—H16D | 110.6 |
C14A—C15A—C16A | 104.1 (4) | H16C—C16B—H16D | 108.7 |
C14A—C15A—H15A | 110.9 | C20B—C17B—C13B | 118.2 (3) |
C16A—C15A—H15A | 110.9 | C20B—C17B—C16B | 111.2 (4) |
C14A—C15A—H15B | 110.9 | C13B—C17B—C16B | 104.3 (3) |
C16A—C15A—H15B | 110.9 | C20B—C17B—H17B | 107.6 |
H15A—C15A—H15B | 109.0 | C13B—C17B—H17B | 107.6 |
C15A—C16A—C17A | 105.8 (3) | C16B—C17B—H17B | 107.6 |
C15A—C16A—H16A | 110.6 | C8B—C18B—H18D | 109.5 |
C17A—C16A—H16A | 110.6 | C8B—C18B—H18E | 109.5 |
C15A—C16A—H16B | 110.6 | H18D—C18B—H18E | 109.5 |
C17A—C16A—H16B | 110.6 | C8B—C18B—H18F | 109.5 |
H16A—C16A—H16B | 108.7 | H18D—C18B—H18F | 109.5 |
C13A—C17A—C20A | 115.2 (3) | H18E—C18B—H18F | 109.5 |
C13A—C17A—C16A | 104.2 (3) | C10B—C19B—H19D | 109.5 |
C20A—C17A—C16A | 110.1 (4) | C10B—C19B—H19E | 109.5 |
C13A—C17A—H17A | 109.0 | H19D—C19B—H19E | 109.5 |
C20A—C17A—H17A | 109.0 | C10B—C19B—H19F | 109.5 |
C16A—C17A—H17A | 109.0 | H19D—C19B—H19F | 109.5 |
C8A—C18A—H18A | 109.5 | H19E—C19B—H19F | 109.5 |
C8A—C18A—H18B | 109.5 | O3B—C20B—C17B | 109.4 (3) |
H18A—C18A—H18B | 109.5 | O3B—C20B—C21B | 106.8 (3) |
C8A—C18A—H18C | 109.5 | C17B—C20B—C21B | 110.4 (4) |
H18A—C18A—H18C | 109.5 | O3B—C20B—C22B | 103.8 (3) |
H18B—C18A—H18C | 109.5 | C17B—C20B—C22B | 114.7 (4) |
C10A—C19A—H19A | 109.5 | C21B—C20B—C22B | 111.3 (4) |
C10A—C19A—H19B | 109.5 | C20B—C21B—H21D | 109.5 |
H19A—C19A—H19B | 109.5 | C20B—C21B—H21E | 109.5 |
C10A—C19A—H19C | 109.5 | H21D—C21B—H21E | 109.5 |
H19A—C19A—H19C | 109.5 | C20B—C21B—H21F | 109.5 |
H19B—C19A—H19C | 109.5 | H21D—C21B—H21F | 109.5 |
O3A—C20A—C21A | 106.8 (3) | H21E—C21B—H21F | 109.5 |
O3A—C20A—C22A | 104.8 (3) | C23B—C22B—C20B | 106.7 (3) |
C21A—C20A—C22A | 112.2 (4) | C23B—C22B—H22C | 110.4 |
O3A—C20A—C17A | 107.6 (3) | C20B—C22B—H22C | 110.4 |
C21A—C20A—C17A | 110.1 (4) | C23B—C22B—H22D | 110.4 |
C22A—C20A—C17A | 114.8 (4) | C20B—C22B—H22D | 110.4 |
C20A—C21A—H21A | 109.5 | H22C—C22B—H22D | 108.6 |
C20A—C21A—H21B | 109.5 | C22B—C23B—C24B | 103.2 (4) |
H21A—C21A—H21B | 109.5 | C22B—C23B—H23C | 111.1 |
C20A—C21A—H21C | 109.5 | C24B—C23B—H23C | 111.1 |
H21A—C21A—H21C | 109.5 | C22B—C23B—H23D | 111.1 |
H21B—C21A—H21C | 109.5 | C24B—C23B—H23D | 111.1 |
C23A—C22A—C20A | 105.5 (4) | H23C—C23B—H23D | 109.1 |
C23A—C22A—H22A | 110.6 | O3B—C24B—C25B | 109.3 (3) |
C20A—C22A—H22A | 110.6 | O3B—C24B—C23B | 103.3 (3) |
C23A—C22A—H22B | 110.6 | C25B—C24B—C23B | 118.1 (4) |
C20A—C22A—H22B | 110.6 | O3B—C24B—H24B | 108.6 |
H22A—C22A—H22B | 108.8 | C25B—C24B—H24B | 108.6 |
C24A—C23A—C22A | 102.9 (3) | C23B—C24B—H24B | 108.6 |
C24A—C23A—H23A | 111.2 | O4B—C25B—C26B | 110.9 (4) |
C22A—C23A—H23A | 111.2 | O4B—C25B—C24B | 111.3 (4) |
C24A—C23A—H23B | 111.2 | C26B—C25B—C24B | 110.2 (4) |
C22A—C23A—H23B | 111.2 | O4B—C25B—C27B | 104.4 (4) |
H23A—C23A—H23B | 109.1 | C26B—C25B—C27B | 111.5 (4) |
O3A—C24A—C23A | 103.6 (3) | C24B—C25B—C27B | 108.5 (4) |
O3A—C24A—C25A | 110.0 (4) | C25B—C26B—H26D | 109.5 |
C23A—C24A—C25A | 117.4 (4) | C25B—C26B—H26E | 109.5 |
O3A—C24A—H24A | 108.5 | H26D—C26B—H26E | 109.5 |
C23A—C24A—H24A | 108.5 | C25B—C26B—H26F | 109.5 |
C25A—C24A—H24A | 108.5 | H26D—C26B—H26F | 109.5 |
O4A—C25A—C27A | 110.0 (4) | H26E—C26B—H26F | 109.5 |
O4A—C25A—C24A | 111.2 (4) | C25B—C27B—H27D | 109.5 |
C27A—C25A—C24A | 110.8 (4) | C25B—C27B—H27E | 109.5 |
O4A—C25A—C26A | 105.1 (4) | H27D—C27B—H27E | 109.5 |
C27A—C25A—C26A | 110.9 (4) | C25B—C27B—H27F | 109.5 |
C24A—C25A—C26A | 108.6 (4) | H27D—C27B—H27F | 109.5 |
C25A—C26A—H26A | 109.5 | H27E—C27B—H27F | 109.5 |
C25A—C26A—H26B | 109.5 | C4B—C28B—H28D | 109.5 |
H26A—C26A—H26B | 109.5 | C4B—C28B—H28E | 109.5 |
C25A—C26A—H26C | 109.5 | H28D—C28B—H28E | 109.5 |
H26A—C26A—H26C | 109.5 | C4B—C28B—H28F | 109.5 |
H26B—C26A—H26C | 109.5 | H28D—C28B—H28F | 109.5 |
C25A—C27A—H27A | 109.5 | H28E—C28B—H28F | 109.5 |
C25A—C27A—H27B | 109.5 | C4B—C29B—H29D | 109.5 |
H27A—C27A—H27B | 109.5 | C4B—C29B—H29E | 109.5 |
C25A—C27A—H27C | 109.5 | H29D—C29B—H29E | 109.5 |
H27A—C27A—H27C | 109.5 | C4B—C29B—H29F | 109.5 |
H27B—C27A—H27C | 109.5 | H29D—C29B—H29F | 109.5 |
C4A—C28A—H28A | 109.5 | H29E—C29B—H29F | 109.5 |
C4A—C28A—H28B | 109.5 | C14B—C30B—H30D | 109.5 |
H28A—C28A—H28B | 109.5 | C14B—C30B—H30E | 109.5 |
C4A—C28A—H28C | 109.5 | H30D—C30B—H30E | 109.5 |
H28A—C28A—H28C | 109.5 | C14B—C30B—H30F | 109.5 |
H28B—C28A—H28C | 109.5 | H30D—C30B—H30F | 109.5 |
C4A—C29A—H29A | 109.5 | H30E—C30B—H30F | 109.5 |
C4A—C29A—H29B | 109.5 | O5B—C31B—O1B | 124.6 (7) |
H29A—C29A—H29B | 109.5 | O5B—C31B—C32B | 123.7 (6) |
C4A—C29A—H29C | 109.5 | O1B—C31B—C32B | 111.7 (5) |
H29A—C29A—H29C | 109.5 | C31B—C32B—H32D | 109.5 |
H29B—C29A—H29C | 109.5 | C31B—C32B—H32E | 109.5 |
C14A—C30A—H30A | 109.5 | H32D—C32B—H32E | 109.5 |
C14A—C30A—H30B | 109.5 | C31B—C32B—H32F | 109.5 |
H30A—C30A—H30B | 109.5 | H32D—C32B—H32F | 109.5 |
C14A—C30A—H30C | 109.5 | H32E—C32B—H32F | 109.5 |
H30A—C30A—H30C | 109.5 | O6—C33—C34 | 111.8 (10) |
H30B—C30A—H30C | 109.5 | O6—C33—H33A | 109.3 |
O5A—C31A—O1A | 122.5 (6) | C34—C33—H33A | 109.3 |
O5A—C31A—C32A | 125.7 (6) | O6—C33—H33B | 109.3 |
O1A—C31A—C32A | 111.8 (6) | C34—C33—H33B | 109.3 |
C31A—C32A—H32A | 109.5 | H33A—C33—H33B | 107.9 |
C31A—C32A—H32B | 109.5 | C33—C34—H34A | 109.5 |
H32A—C32A—H32B | 109.5 | C33—C34—H34B | 109.5 |
C31A—C32A—H32C | 109.5 | H34A—C34—H34B | 109.5 |
H32A—C32A—H32C | 109.5 | C33—C34—H34C | 109.5 |
H32B—C32A—H32C | 109.5 | H34A—C34—H34C | 109.5 |
C2B—C1B—C10B | 112.5 (4) | H34B—C34—H34C | 109.5 |
C2B—C1B—H1B1 | 109.1 | ||
C10A—C1A—C2A—C3A | −57.6 (6) | C10B—C1B—C2B—C3B | −58.3 (6) |
C31A—O1A—C3A—C2A | 104.8 (6) | C31B—O1B—C3B—C2B | 92.4 (7) |
C31A—O1A—C3A—C4A | −130.3 (5) | C31B—O1B—C3B—C4B | −142.3 (6) |
C1A—C2A—C3A—O1A | 177.5 (4) | C1B—C2B—C3B—O1B | 177.1 (4) |
C1A—C2A—C3A—C4A | 56.6 (6) | C1B—C2B—C3B—C4B | 56.7 (6) |
O1A—C3A—C4A—C28A | 69.9 (5) | O1B—C3B—C4B—C29B | −46.1 (6) |
C2A—C3A—C4A—C28A | −169.5 (4) | C2B—C3B—C4B—C29B | 74.5 (6) |
O1A—C3A—C4A—C29A | −48.0 (5) | O1B—C3B—C4B—C28B | 72.7 (5) |
C2A—C3A—C4A—C29A | 72.7 (5) | C2B—C3B—C4B—C28B | −166.7 (5) |
O1A—C3A—C4A—C5A | −172.1 (4) | O1B—C3B—C4B—C5B | −171.4 (4) |
C2A—C3A—C4A—C5A | −51.5 (5) | C2B—C3B—C4B—C5B | −50.8 (6) |
C3A—C4A—C5A—C6A | −175.4 (4) | C3B—C4B—C5B—C6B | −178.4 (4) |
C28A—C4A—C5A—C6A | −58.9 (5) | C29B—C4B—C5B—C6B | 57.4 (7) |
C29A—C4A—C5A—C6A | 62.1 (5) | C28B—C4B—C5B—C6B | −64.1 (6) |
C3A—C4A—C5A—C10A | 52.0 (5) | C3B—C4B—C5B—C10B | 50.3 (5) |
C28A—C4A—C5A—C10A | 168.4 (4) | C29B—C4B—C5B—C10B | −74.0 (6) |
C29A—C4A—C5A—C10A | −70.6 (5) | C28B—C4B—C5B—C10B | 164.6 (4) |
C10A—C5A—C6A—C7A | −59.4 (5) | C4B—C5B—C6B—C7B | 162.3 (4) |
C4A—C5A—C6A—C7A | 164.9 (4) | C10B—C5B—C6B—C7B | −63.5 (6) |
C5A—C6A—C7A—C8A | 56.6 (5) | C5B—C6B—C7B—C8B | 58.4 (6) |
C6A—C7A—C8A—C18A | 71.1 (5) | C6B—C7B—C8B—C18B | 71.8 (5) |
C6A—C7A—C8A—C9A | −50.6 (5) | C6B—C7B—C8B—C14B | −166.8 (4) |
C6A—C7A—C8A—C14A | −168.6 (4) | C6B—C7B—C8B—C9B | −49.6 (5) |
C7A—C8A—C9A—C11A | −174.2 (3) | C7B—C8B—C9B—C11B | −175.6 (4) |
C18A—C8A—C9A—C11A | 66.7 (4) | C18B—C8B—C9B—C11B | 65.3 (5) |
C14A—C8A—C9A—C11A | −54.3 (4) | C14B—C8B—C9B—C11B | −56.6 (4) |
C7A—C8A—C9A—C10A | 52.1 (4) | C7B—C8B—C9B—C10B | 50.1 (5) |
C18A—C8A—C9A—C10A | −67.0 (4) | C18B—C8B—C9B—C10B | −69.0 (5) |
C14A—C8A—C9A—C10A | 172.0 (3) | C14B—C8B—C9B—C10B | 169.0 (4) |
C2A—C1A—C10A—C19A | −69.6 (5) | C2B—C1B—C10B—C19B | −69.4 (6) |
C2A—C1A—C10A—C5A | 53.9 (5) | C2B—C1B—C10B—C5B | 54.8 (6) |
C2A—C1A—C10A—C9A | 168.7 (4) | C2B—C1B—C10B—C9B | 168.1 (4) |
C6A—C5A—C10A—C1A | 172.8 (4) | C6B—C5B—C10B—C1B | 174.4 (4) |
C4A—C5A—C10A—C1A | −53.7 (5) | C4B—C5B—C10B—C1B | −53.3 (5) |
C6A—C5A—C10A—C19A | −67.9 (5) | C6B—C5B—C10B—C19B | −64.8 (5) |
C4A—C5A—C10A—C19A | 65.6 (5) | C4B—C5B—C10B—C19B | 67.5 (5) |
C6A—C5A—C10A—C9A | 56.9 (4) | C6B—C5B—C10B—C9B | 58.6 (4) |
C4A—C5A—C10A—C9A | −169.6 (4) | C4B—C5B—C10B—C9B | −169.1 (4) |
C11A—C9A—C10A—C1A | 58.4 (4) | C11B—C9B—C10B—C1B | 58.5 (5) |
C8A—C9A—C10A—C1A | −169.5 (3) | C8B—C9B—C10B—C1B | −168.8 (4) |
C11A—C9A—C10A—C19A | −60.9 (5) | C11B—C9B—C10B—C19B | −62.2 (5) |
C8A—C9A—C10A—C19A | 71.3 (5) | C8B—C9B—C10B—C19B | 70.5 (5) |
C11A—C9A—C10A—C5A | 172.8 (3) | C11B—C9B—C10B—C5B | 173.0 (3) |
C8A—C9A—C10A—C5A | −55.1 (4) | C8B—C9B—C10B—C5B | −54.3 (4) |
C10A—C9A—C11A—C12A | −172.2 (3) | C8B—C9B—C11B—C12B | 56.9 (4) |
C8A—C9A—C11A—C12A | 53.2 (5) | C10B—C9B—C11B—C12B | −167.1 (3) |
C9A—C11A—C12A—O2A | −179.7 (3) | C9B—C11B—C12B—O2B | 179.0 (3) |
C9A—C11A—C12A—C13A | −55.5 (4) | C9B—C11B—C12B—C13B | −57.2 (4) |
O2A—C12A—C13A—C17A | −56.7 (5) | O2B—C12B—C13B—C17B | −59.2 (5) |
C11A—C12A—C13A—C17A | −176.5 (3) | C11B—C12B—C13B—C17B | −179.9 (4) |
O2A—C12A—C13A—C14A | −179.3 (3) | O2B—C12B—C13B—C14B | 179.4 (3) |
C11A—C12A—C13A—C14A | 60.8 (4) | C11B—C12B—C13B—C14B | 58.6 (4) |
C12A—C13A—C14A—C15A | 170.0 (4) | C7B—C8B—C14B—C15B | −69.6 (5) |
C17A—C13A—C14A—C15A | 39.6 (4) | C18B—C8B—C14B—C15B | 50.2 (5) |
C12A—C13A—C14A—C30A | 58.3 (4) | C9B—C8B—C14B—C15B | 172.7 (4) |
C17A—C13A—C14A—C30A | −72.1 (4) | C7B—C8B—C14B—C30B | 53.3 (5) |
C12A—C13A—C14A—C8A | −65.3 (4) | C18B—C8B—C14B—C30B | 173.1 (4) |
C17A—C13A—C14A—C8A | 164.3 (3) | C9B—C8B—C14B—C30B | −64.4 (5) |
C7A—C8A—C14A—C15A | −67.1 (5) | C7B—C8B—C14B—C13B | 177.2 (3) |
C18A—C8A—C14A—C15A | 52.1 (5) | C18B—C8B—C14B—C13B | −63.0 (5) |
C9A—C8A—C14A—C15A | 174.5 (3) | C9B—C8B—C14B—C13B | 59.5 (4) |
C7A—C8A—C14A—C13A | 179.2 (3) | C12B—C13B—C14B—C15B | 173.8 (3) |
C18A—C8A—C14A—C13A | −61.6 (4) | C17B—C13B—C14B—C15B | 43.0 (4) |
C9A—C8A—C14A—C13A | 60.8 (4) | C12B—C13B—C14B—C30B | 62.9 (4) |
C7A—C8A—C14A—C30A | 56.2 (4) | C17B—C13B—C14B—C30B | −67.9 (4) |
C18A—C8A—C14A—C30A | 175.4 (4) | C12B—C13B—C14B—C8B | −61.9 (4) |
C9A—C8A—C14A—C30A | −62.2 (4) | C17B—C13B—C14B—C8B | 167.3 (3) |
C13A—C14A—C15A—C16A | −43.2 (4) | C30B—C14B—C15B—C16B | 70.6 (4) |
C30A—C14A—C15A—C16A | 72.2 (4) | C8B—C14B—C15B—C16B | −163.1 (4) |
C8A—C14A—C15A—C16A | −161.5 (3) | C13B—C14B—C15B—C16B | −44.3 (4) |
C14A—C15A—C16A—C17A | 31.4 (5) | C14B—C15B—C16B—C17B | 29.4 (5) |
C12A—C13A—C17A—C20A | 94.5 (4) | C12B—C13B—C17B—C20B | 86.4 (5) |
C14A—C13A—C17A—C20A | −141.3 (4) | C14B—C13B—C17B—C20B | −149.5 (4) |
C12A—C13A—C17A—C16A | −144.8 (4) | C12B—C13B—C17B—C16B | −149.6 (4) |
C14A—C13A—C17A—C16A | −20.6 (4) | C14B—C13B—C17B—C16B | −25.5 (4) |
C15A—C16A—C17A—C13A | −6.5 (5) | C15B—C16B—C17B—C20B | 126.5 (4) |
C15A—C16A—C17A—C20A | 117.6 (4) | C15B—C16B—C17B—C13B | −1.9 (5) |
C24A—O3A—C20A—C21A | −100.2 (4) | C24B—O3B—C20B—C17B | 148.9 (3) |
C24A—O3A—C20A—C22A | 19.0 (4) | C24B—O3B—C20B—C21B | −91.7 (4) |
C24A—O3A—C20A—C17A | 141.6 (3) | C24B—O3B—C20B—C22B | 26.1 (4) |
C13A—C17A—C20A—O3A | −53.4 (5) | C13B—C17B—C20B—O3B | −56.3 (5) |
C16A—C17A—C20A—O3A | −170.8 (3) | C16B—C17B—C20B—O3B | −176.9 (3) |
C13A—C17A—C20A—C21A | −169.5 (4) | C13B—C17B—C20B—C21B | −173.6 (4) |
C16A—C17A—C20A—C21A | 73.1 (4) | C16B—C17B—C20B—C21B | 65.9 (5) |
C13A—C17A—C20A—C22A | 62.8 (5) | C13B—C17B—C20B—C22B | 59.7 (5) |
C16A—C17A—C20A—C22A | −54.6 (5) | C16B—C17B—C20B—C22B | −60.9 (5) |
O3A—C20A—C22A—C23A | 5.1 (5) | O3B—C20B—C22B—C23B | −2.9 (5) |
C21A—C20A—C22A—C23A | 120.6 (4) | C17B—C20B—C22B—C23B | −122.2 (4) |
C17A—C20A—C22A—C23A | −112.8 (4) | C21B—C20B—C22B—C23B | 111.6 (4) |
C20A—C22A—C23A—C24A | −25.7 (5) | C20B—C22B—C23B—C24B | −19.4 (5) |
C20A—O3A—C24A—C23A | −35.8 (4) | C20B—O3B—C24B—C25B | −165.4 (3) |
C20A—O3A—C24A—C25A | −162.1 (3) | C20B—O3B—C24B—C23B | −38.9 (4) |
C22A—C23A—C24A—O3A | 37.2 (4) | C22B—C23B—C24B—O3B | 34.9 (4) |
C22A—C23A—C24A—C25A | 158.7 (4) | C22B—C23B—C24B—C25B | 155.6 (4) |
O3A—C24A—C25A—O4A | 62.8 (5) | O3B—C24B—C25B—O4B | 71.2 (4) |
C23A—C24A—C25A—O4A | −55.2 (5) | C23B—C24B—C25B—O4B | −46.4 (5) |
O3A—C24A—C25A—C27A | −59.9 (5) | O3B—C24B—C25B—C26B | −52.3 (5) |
C23A—C24A—C25A—C27A | −177.9 (4) | C23B—C24B—C25B—C26B | −169.8 (4) |
O3A—C24A—C25A—C26A | 178.1 (4) | O3B—C24B—C25B—C27B | −174.6 (4) |
C23A—C24A—C25A—C26A | 60.0 (5) | C23B—C24B—C25B—C27B | 67.9 (5) |
C3A—O1A—C31A—O5A | 3.2 (10) | C3B—O1B—C31B—O5B | 4.5 (13) |
C3A—O1A—C31A—C32A | −178.3 (5) | C3B—O1B—C31B—C32B | −176.6 (6) |
D—H···A | D—H | H···A | D···A | D—H···A |
O2A—H2A···O3A | 0.82 | 1.89 | 2.660 (3) | 155 |
02B—H2B···O3B | 0.82 | 1.82 | 2.629 (3) | 168 |
O4A—H4A···O2A | 0.82 | 1.99 | 2.805 (3) | 174 |
O4B—H4B···O2B | 0.82 | 2.08 | 2.887 (3) | 167 |
O6—H6···O4Ai | 0.82 | 2.12 | 2.924 (6) | 169 |
Symmetry code: (i) x, y+1, z. |
C32H54O5 | F(000) = 572 |
Mr = 518.75 | Dx = 1.156 Mg m−3 |
Monoclinic, P21 | Cu Kα radiation, λ = 1.54187 Å |
a = 10.910 (2) Å | Cell parameters from 2872 reflections |
b = 8.0370 (16) Å | θ = 1.6–47.8° |
c = 17.018 (3) Å | µ = 0.60 mm−1 |
β = 92.50 (3)° | T = 153 K |
V = 1490.8 (5) Å3 | Block, colourless |
Z = 2 | 0.32 × 0.3 × 0.26 mm |
Bruker P4 diffractometer | 4294 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.049 |
ω scans | θmax = 74.5°, θmin = 6.7° |
Absorption correction: multi-scan (SADABS;Sheldrick, 2003) | h = −13→13 |
Tmin = 0.762, Tmax = 0.870 | k = −10→9 |
31738 measured reflections | l = −21→21 |
5480 independent reflections |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.068 | w = 1/[σ2(Fo2) + (0.0862P)2 + 0.7202P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.208 | (Δ/σ)max = 0.001 |
S = 1.19 | Δρmax = 0.26 e Å−3 |
5480 reflections | Δρmin = −0.23 e Å−3 |
345 parameters | Absolute structure: Flack (1983), ???? Friedel pairs |
1 restraint | Absolute structure parameter: 0.19 (16) |
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. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.7310 (5) | 0.4431 (7) | 0.6140 (3) | 0.0573 (13) | |
H1A | 0.6804 | 0.4983 | 0.6532 | 0.069* | |
H1B | 0.8182 | 0.4643 | 0.6291 | 0.069* | |
C2 | 0.7016 (6) | 0.5188 (7) | 0.5332 (3) | 0.0628 (14) | |
H2A | 0.6133 | 0.5036 | 0.5192 | 0.075* | |
H2B | 0.7187 | 0.6398 | 0.5350 | 0.075* | |
C3 | 0.7771 (5) | 0.4384 (7) | 0.4714 (3) | 0.0515 (11) | |
H3 | 0.8658 | 0.4615 | 0.4840 | 0.062* | |
C4 | 0.7587 (4) | 0.2498 (7) | 0.4639 (3) | 0.0499 (11) | |
C5 | 0.7796 (4) | 0.1762 (6) | 0.5484 (2) | 0.0424 (10) | |
H5 | 0.8673 | 0.2029 | 0.5629 | 0.051* | |
C6 | 0.7746 (5) | −0.0149 (7) | 0.5500 (3) | 0.0557 (12) | |
H6A | 0.8182 | −0.0605 | 0.5050 | 0.067* | |
H6B | 0.6881 | −0.0524 | 0.5453 | 0.067* | |
C7 | 0.8353 (5) | −0.0797 (7) | 0.6282 (3) | 0.0528 (12) | |
H7A | 0.8317 | −0.2028 | 0.6287 | 0.063* | |
H7B | 0.9228 | −0.0466 | 0.6311 | 0.063* | |
C8 | 0.7730 (4) | −0.0124 (6) | 0.7007 (3) | 0.0417 (10) | |
C9 | 0.7659 (4) | 0.1819 (6) | 0.6951 (2) | 0.0412 (9) | |
H9 | 0.8533 | 0.2196 | 0.6960 | 0.049* | |
C10 | 0.7069 (4) | 0.2536 (6) | 0.6160 (3) | 0.0435 (10) | |
C11 | 0.7139 (5) | 0.2550 (7) | 0.7700 (3) | 0.0509 (11) | |
H11A | 0.7140 | 0.3779 | 0.7659 | 0.061* | |
H11B | 0.6276 | 0.2185 | 0.7734 | 0.061* | |
C12 | 0.7854 (5) | 0.2045 (6) | 0.8459 (3) | 0.0513 (12) | |
H12 | 0.8702 | 0.2514 | 0.8452 | 0.062* | |
C13 | 0.7930 (4) | 0.0152 (6) | 0.8507 (3) | 0.0448 (10) | |
H13 | 0.7071 | −0.0282 | 0.8498 | 0.054* | |
C14 | 0.8542 (4) | −0.0551 (6) | 0.7773 (3) | 0.0448 (10) | |
C15 | 0.8632 (6) | −0.2419 (8) | 0.7990 (3) | 0.0644 (14) | |
H15A | 0.7824 | −0.2972 | 0.7920 | 0.077* | |
H15B | 0.9230 | −0.2999 | 0.7666 | 0.077* | |
C16 | 0.9069 (6) | −0.2395 (8) | 0.8862 (3) | 0.0637 (14) | |
H16A | 0.9973 | −0.2495 | 0.8912 | 0.076* | |
H16B | 0.8702 | −0.3331 | 0.9147 | 0.076* | |
C17 | 0.8646 (5) | −0.0694 (7) | 0.9206 (3) | 0.0531 (11) | |
H17 | 0.9403 | −0.0018 | 0.9317 | 0.064* | |
C18 | 0.6463 (5) | −0.0956 (7) | 0.7046 (3) | 0.0574 (13) | |
H18A | 0.6015 | −0.0838 | 0.6538 | 0.086* | |
H18B | 0.5999 | −0.0419 | 0.7456 | 0.086* | |
H18C | 0.6569 | −0.2139 | 0.7171 | 0.086* | |
C19 | 0.5678 (4) | 0.2249 (9) | 0.6088 (3) | 0.0632 (14) | |
H19A | 0.5304 | 0.3063 | 0.5722 | 0.095* | |
H19B | 0.5330 | 0.2378 | 0.6605 | 0.095* | |
H19C | 0.5513 | 0.1122 | 0.5890 | 0.095* | |
C20 | 0.8054 (5) | −0.0974 (6) | 0.9996 (3) | 0.0517 (12) | |
C21 | 0.9006 (6) | −0.1664 (10) | 1.0589 (3) | 0.0770 (18) | |
H21A | 0.9688 | −0.0875 | 1.0654 | 0.115* | |
H21B | 0.9314 | −0.2729 | 1.0398 | 0.115* | |
H21C | 0.8630 | −0.1831 | 1.1095 | 0.115* | |
C22 | 0.6884 (5) | −0.2033 (8) | 0.9967 (3) | 0.0643 (15) | |
H22A | 0.6403 | −0.1866 | 0.9467 | 0.077* | |
H22B | 0.7079 | −0.3230 | 1.0029 | 0.077* | |
C23 | 0.6192 (6) | −0.1385 (9) | 1.0664 (3) | 0.0690 (16) | |
H23A | 0.5302 | −0.1612 | 1.0597 | 0.083* | |
H23B | 0.6510 | −0.1882 | 1.1165 | 0.083* | |
C24 | 0.6458 (5) | 0.0474 (8) | 1.0634 (3) | 0.0589 (14) | |
H24 | 0.5824 | 0.1022 | 1.0280 | 0.071* | |
C25 | 0.6523 (6) | 0.1390 (9) | 1.1433 (3) | 0.0725 (17) | |
C26 | 0.6660 (9) | 0.3256 (11) | 1.1288 (5) | 0.103 (3) | |
H26A | 0.6694 | 0.3846 | 1.1792 | 0.154* | |
H26B | 0.5956 | 0.3657 | 1.0964 | 0.154* | |
H26C | 0.7418 | 0.3462 | 1.1015 | 0.154* | |
C27 | 0.5384 (7) | 0.1009 (13) | 1.1873 (4) | 0.103 (3) | |
H27A | 0.5408 | −0.0152 | 1.2049 | 0.155* | |
H27B | 0.4656 | 0.1187 | 1.1526 | 0.155* | |
H27C | 0.5349 | 0.1745 | 1.2331 | 0.155* | |
C28 | 0.8597 (6) | 0.1843 (8) | 0.4113 (3) | 0.0677 (15) | |
H28A | 0.8631 | 0.2539 | 0.3642 | 0.102* | |
H28B | 0.8411 | 0.0693 | 0.3959 | 0.102* | |
H28C | 0.9391 | 0.1881 | 0.4406 | 0.102* | |
C29 | 0.6337 (5) | 0.2079 (9) | 0.4243 (3) | 0.0649 (15) | |
H29A | 0.5688 | 0.2640 | 0.4522 | 0.097* | |
H29B | 0.6206 | 0.0873 | 0.4258 | 0.097* | |
H29C | 0.6317 | 0.2455 | 0.3694 | 0.097* | |
C30 | 0.9863 (4) | 0.0085 (8) | 0.7719 (3) | 0.0576 (13) | |
H30A | 0.9849 | 0.1264 | 0.7573 | 0.086* | |
H30B | 1.0282 | −0.0555 | 0.7321 | 0.086* | |
H30C | 1.0300 | −0.0048 | 0.8231 | 0.086* | |
C31 | 0.8041 (5) | 0.6493 (7) | 0.3741 (3) | 0.0558 (13) | |
C32 | 0.7493 (6) | 0.7211 (10) | 0.2996 (4) | 0.0800 (19) | |
H32A | 0.8086 | 0.7961 | 0.2764 | 0.120* | |
H32B | 0.6749 | 0.7832 | 0.3110 | 0.120* | |
H32C | 0.7286 | 0.6310 | 0.2626 | 0.120* | |
O1 | 0.7424 (4) | 0.5138 (5) | 0.3955 (2) | 0.0634 (10) | |
O2 | 0.7222 (5) | 0.2788 (6) | 0.9088 (2) | 0.0804 (14) | |
H2 | 0.7519 | 0.2432 | 0.9520 | 0.121* | |
O3 | 0.7642 (3) | 0.0628 (5) | 1.02883 (18) | 0.0533 (8) | |
O4 | 0.7541 (4) | 0.0799 (8) | 1.1907 (2) | 0.0894 (15) | |
H4 | 0.8136 | 0.0617 | 1.1622 | 0.134* | |
O5 | 0.8912 (4) | 0.7059 (6) | 0.4104 (3) | 0.0756 (12) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.093 (4) | 0.036 (3) | 0.041 (2) | 0.001 (2) | −0.006 (2) | −0.003 (2) |
C2 | 0.106 (4) | 0.038 (3) | 0.043 (3) | 0.002 (3) | −0.002 (3) | 0.002 (2) |
C3 | 0.075 (3) | 0.043 (3) | 0.035 (2) | −0.007 (2) | −0.0066 (19) | 0.006 (2) |
C4 | 0.063 (3) | 0.046 (3) | 0.040 (2) | −0.008 (2) | 0.0027 (19) | 0.000 (2) |
C5 | 0.052 (2) | 0.040 (3) | 0.035 (2) | −0.0035 (18) | 0.0024 (17) | −0.0013 (19) |
C6 | 0.087 (4) | 0.039 (3) | 0.042 (2) | −0.002 (2) | 0.007 (2) | −0.002 (2) |
C7 | 0.079 (3) | 0.038 (3) | 0.042 (2) | 0.007 (2) | 0.007 (2) | −0.006 (2) |
C8 | 0.052 (2) | 0.034 (2) | 0.039 (2) | −0.0027 (17) | 0.0017 (17) | −0.0004 (18) |
C9 | 0.050 (2) | 0.035 (2) | 0.038 (2) | 0.0012 (17) | 0.0010 (17) | −0.0019 (19) |
C10 | 0.050 (2) | 0.042 (3) | 0.038 (2) | 0.0006 (19) | −0.0011 (17) | −0.002 (2) |
C11 | 0.072 (3) | 0.041 (3) | 0.040 (2) | 0.012 (2) | 0.002 (2) | 0.001 (2) |
C12 | 0.080 (3) | 0.042 (3) | 0.032 (2) | 0.006 (2) | 0.004 (2) | −0.001 (2) |
C13 | 0.055 (2) | 0.040 (2) | 0.039 (2) | 0.0060 (19) | 0.0043 (18) | 0.004 (2) |
C14 | 0.052 (2) | 0.042 (3) | 0.041 (2) | 0.0047 (19) | 0.0057 (17) | −0.001 (2) |
C15 | 0.091 (4) | 0.045 (3) | 0.058 (3) | 0.013 (3) | 0.011 (3) | 0.009 (3) |
C16 | 0.082 (3) | 0.056 (3) | 0.053 (3) | 0.018 (3) | 0.008 (2) | 0.009 (3) |
C17 | 0.062 (3) | 0.055 (3) | 0.043 (2) | 0.006 (2) | 0.0022 (19) | 0.007 (2) |
C18 | 0.062 (3) | 0.057 (3) | 0.053 (3) | −0.018 (2) | 0.001 (2) | 0.007 (3) |
C19 | 0.050 (3) | 0.081 (4) | 0.060 (3) | 0.005 (3) | 0.005 (2) | 0.009 (3) |
C20 | 0.072 (3) | 0.043 (3) | 0.041 (2) | 0.002 (2) | 0.002 (2) | 0.007 (2) |
C21 | 0.099 (4) | 0.082 (5) | 0.050 (3) | 0.021 (3) | −0.004 (3) | 0.021 (3) |
C22 | 0.082 (4) | 0.060 (4) | 0.051 (3) | −0.015 (3) | 0.006 (2) | 0.002 (3) |
C23 | 0.079 (4) | 0.075 (4) | 0.054 (3) | −0.014 (3) | 0.012 (3) | 0.005 (3) |
C24 | 0.061 (3) | 0.072 (4) | 0.043 (2) | 0.005 (2) | 0.003 (2) | 0.010 (3) |
C25 | 0.083 (4) | 0.087 (5) | 0.048 (3) | 0.018 (3) | 0.003 (2) | 0.003 (3) |
C26 | 0.153 (8) | 0.074 (5) | 0.082 (5) | 0.009 (5) | −0.001 (5) | −0.013 (4) |
C27 | 0.100 (5) | 0.139 (8) | 0.073 (4) | 0.016 (5) | 0.031 (4) | −0.010 (5) |
C28 | 0.097 (4) | 0.063 (4) | 0.045 (3) | 0.002 (3) | 0.021 (3) | 0.005 (3) |
C29 | 0.078 (3) | 0.073 (4) | 0.043 (3) | −0.016 (3) | −0.013 (2) | 0.007 (3) |
C30 | 0.050 (2) | 0.071 (4) | 0.052 (3) | 0.005 (2) | 0.005 (2) | 0.008 (3) |
C31 | 0.070 (3) | 0.046 (3) | 0.053 (3) | 0.009 (2) | 0.016 (2) | 0.012 (2) |
C32 | 0.092 (4) | 0.085 (5) | 0.065 (4) | 0.021 (4) | 0.019 (3) | 0.034 (4) |
O1 | 0.086 (2) | 0.056 (2) | 0.0473 (19) | −0.0093 (18) | −0.0097 (17) | 0.0172 (18) |
O2 | 0.137 (4) | 0.065 (3) | 0.0395 (18) | 0.038 (3) | 0.014 (2) | 0.002 (2) |
O3 | 0.068 (2) | 0.052 (2) | 0.0407 (16) | −0.0001 (15) | 0.0023 (13) | 0.0044 (16) |
O4 | 0.105 (3) | 0.114 (4) | 0.048 (2) | 0.018 (3) | −0.011 (2) | 0.003 (3) |
O5 | 0.082 (3) | 0.067 (3) | 0.078 (3) | −0.012 (2) | 0.010 (2) | 0.011 (2) |
C1—H1A | 0.9900 | C18—H18A | 0.9800 |
C1—H1B | 0.9900 | C18—H18B | 0.9800 |
C1—C2 | 1.525 (7) | C18—H18C | 0.9800 |
C1—C10 | 1.546 (7) | C19—H19A | 0.9800 |
C2—H2A | 0.9900 | C19—H19B | 0.9800 |
C2—H2B | 0.9900 | C19—H19C | 0.9800 |
C2—C3 | 1.510 (7) | C20—C21 | 1.521 (7) |
C3—H3 | 1.0000 | C20—C22 | 1.533 (7) |
C3—C4 | 1.533 (7) | C20—O3 | 1.459 (6) |
C3—O1 | 1.461 (5) | C21—H21A | 0.9800 |
C4—C5 | 1.563 (6) | C21—H21B | 0.9800 |
C4—C28 | 1.542 (7) | C21—H21C | 0.9800 |
C4—C29 | 1.532 (7) | C22—H22A | 0.9900 |
C5—H5 | 1.0000 | C22—H22B | 0.9900 |
C5—C6 | 1.537 (7) | C22—C23 | 1.524 (8) |
C5—C10 | 1.556 (6) | C23—H23A | 0.9900 |
C6—H6A | 0.9900 | C23—H23B | 0.9900 |
C6—H6B | 0.9900 | C23—C24 | 1.523 (9) |
C6—C7 | 1.550 (7) | C24—H24 | 1.0000 |
C7—H7A | 0.9900 | C24—C25 | 1.545 (8) |
C7—H7B | 0.9900 | C24—O3 | 1.447 (6) |
C7—C8 | 1.532 (6) | C25—C26 | 1.528 (11) |
C8—C9 | 1.566 (6) | C25—C27 | 1.510 (9) |
C8—C14 | 1.582 (6) | C25—O4 | 1.426 (7) |
C8—C18 | 1.539 (6) | C26—H26A | 0.9800 |
C9—H9 | 1.0000 | C26—H26B | 0.9800 |
C9—C10 | 1.575 (6) | C26—H26C | 0.9800 |
C9—C11 | 1.536 (6) | C27—H27A | 0.9800 |
C10—C19 | 1.535 (6) | C27—H27B | 0.9800 |
C11—H11A | 0.9900 | C27—H27C | 0.9800 |
C11—H11B | 0.9900 | C28—H28A | 0.9800 |
C11—C12 | 1.533 (6) | C28—H28B | 0.9800 |
C12—H12 | 1.0000 | C28—H28C | 0.9800 |
C12—C13 | 1.526 (7) | C29—H29A | 0.9800 |
C12—O2 | 1.429 (6) | C29—H29B | 0.9800 |
C13—H13 | 1.0000 | C29—H29C | 0.9800 |
C13—C14 | 1.549 (6) | C30—H30A | 0.9800 |
C13—C17 | 1.551 (6) | C30—H30B | 0.9800 |
C14—C15 | 1.548 (8) | C30—H30C | 0.9800 |
C14—C30 | 1.535 (7) | C31—C32 | 1.494 (7) |
C15—H15A | 0.9900 | C31—O1 | 1.339 (7) |
C15—H15B | 0.9900 | C31—O5 | 1.200 (7) |
C15—C16 | 1.538 (8) | C32—H32A | 0.9800 |
C16—H16A | 0.9900 | C32—H32B | 0.9800 |
C16—H16B | 0.9900 | C32—H32C | 0.9800 |
C16—C17 | 1.565 (8) | O2—H2 | 0.8400 |
C17—H17 | 1.0000 | O4—H4 | 0.8400 |
C17—C20 | 1.533 (7) | ||
H1A—C1—H1B | 107.8 | C13—C17—H17 | 106.9 |
C2—C1—H1A | 109.1 | C16—C17—H17 | 106.9 |
C2—C1—H1B | 109.1 | C20—C17—C13 | 121.3 (4) |
C2—C1—C10 | 112.6 (4) | C20—C17—C16 | 110.0 (4) |
C10—C1—H1A | 109.1 | C20—C17—H17 | 106.9 |
C10—C1—H1B | 109.1 | C8—C18—H18A | 109.5 |
C1—C2—H2A | 109.4 | C8—C18—H18B | 109.5 |
C1—C2—H2B | 109.4 | C8—C18—H18C | 109.5 |
H2A—C2—H2B | 108.0 | H18A—C18—H18B | 109.5 |
C3—C2—C1 | 111.0 (4) | H18A—C18—H18C | 109.5 |
C3—C2—H2A | 109.4 | H18B—C18—H18C | 109.5 |
C3—C2—H2B | 109.4 | C10—C19—H19A | 109.5 |
C2—C3—H3 | 108.9 | C10—C19—H19B | 109.5 |
C2—C3—C4 | 114.1 (4) | C10—C19—H19C | 109.5 |
C4—C3—H3 | 108.9 | H19A—C19—H19B | 109.5 |
O1—C3—C2 | 108.1 (4) | H19A—C19—H19C | 109.5 |
O1—C3—H3 | 108.9 | H19B—C19—H19C | 109.5 |
O1—C3—C4 | 108.0 (4) | C21—C20—C17 | 109.5 (4) |
C3—C4—C5 | 106.5 (4) | C21—C20—C22 | 111.3 (5) |
C3—C4—C28 | 107.0 (4) | C22—C20—C17 | 115.8 (4) |
C28—C4—C5 | 108.9 (4) | O3—C20—C17 | 108.5 (4) |
C29—C4—C3 | 111.4 (5) | O3—C20—C21 | 107.9 (4) |
C29—C4—C5 | 114.4 (4) | O3—C20—C22 | 103.4 (4) |
C29—C4—C28 | 108.4 (5) | C20—C21—H21A | 109.5 |
C4—C5—H5 | 104.2 | C20—C21—H21B | 109.5 |
C6—C5—C4 | 113.0 (4) | C20—C21—H21C | 109.5 |
C6—C5—H5 | 104.2 | H21A—C21—H21B | 109.5 |
C6—C5—C10 | 111.5 (4) | H21A—C21—H21C | 109.5 |
C10—C5—C4 | 118.1 (4) | H21B—C21—H21C | 109.5 |
C10—C5—H5 | 104.2 | C20—C22—H22A | 111.2 |
C5—C6—H6A | 109.7 | C20—C22—H22B | 111.2 |
C5—C6—H6B | 109.7 | H22A—C22—H22B | 109.1 |
C5—C6—C7 | 109.7 (4) | C23—C22—C20 | 103.0 (5) |
H6A—C6—H6B | 108.2 | C23—C22—H22A | 111.2 |
C7—C6—H6A | 109.7 | C23—C22—H22B | 111.2 |
C7—C6—H6B | 109.7 | C22—C23—H23A | 111.4 |
C6—C7—H7A | 109.1 | C22—C23—H23B | 111.4 |
C6—C7—H7B | 109.1 | H23A—C23—H23B | 109.2 |
H7A—C7—H7B | 107.8 | C24—C23—C22 | 102.0 (5) |
C8—C7—C6 | 112.6 (4) | C24—C23—H23A | 111.4 |
C8—C7—H7A | 109.1 | C24—C23—H23B | 111.4 |
C8—C7—H7B | 109.1 | C23—C24—H24 | 108.9 |
C7—C8—C9 | 109.0 (4) | C23—C24—C25 | 116.1 (5) |
C7—C8—C14 | 109.5 (4) | C25—C24—H24 | 108.9 |
C7—C8—C18 | 108.3 (4) | O3—C24—C23 | 105.8 (4) |
C9—C8—C14 | 106.9 (4) | O3—C24—H24 | 108.9 |
C18—C8—C9 | 113.2 (4) | O3—C24—C25 | 108.1 (4) |
C18—C8—C14 | 110.0 (4) | C26—C25—C24 | 109.1 (5) |
C8—C9—H9 | 104.9 | C27—C25—C24 | 109.5 (6) |
C8—C9—C10 | 115.7 (4) | C27—C25—C26 | 111.6 (7) |
C10—C9—H9 | 104.9 | O4—C25—C24 | 110.1 (5) |
C11—C9—C8 | 110.5 (4) | O4—C25—C26 | 109.8 (7) |
C11—C9—H9 | 104.9 | O4—C25—C27 | 106.8 (6) |
C11—C9—C10 | 114.7 (4) | C25—C26—H26A | 109.5 |
C1—C10—C5 | 106.6 (4) | C25—C26—H26B | 109.5 |
C1—C10—C9 | 108.4 (4) | C25—C26—H26C | 109.5 |
C5—C10—C9 | 106.4 (3) | H26A—C26—H26B | 109.5 |
C19—C10—C1 | 108.3 (4) | H26A—C26—H26C | 109.5 |
C19—C10—C5 | 114.5 (4) | H26B—C26—H26C | 109.5 |
C19—C10—C9 | 112.3 (4) | C25—C27—H27A | 109.5 |
C9—C11—H11A | 108.8 | C25—C27—H27B | 109.5 |
C9—C11—H11B | 108.8 | C25—C27—H27C | 109.5 |
H11A—C11—H11B | 107.7 | H27A—C27—H27B | 109.5 |
C12—C11—C9 | 113.9 (4) | H27A—C27—H27C | 109.5 |
C12—C11—H11A | 108.8 | H27B—C27—H27C | 109.5 |
C12—C11—H11B | 108.8 | C4—C28—H28A | 109.5 |
C11—C12—H12 | 109.1 | C4—C28—H28B | 109.5 |
C13—C12—C11 | 109.5 (4) | C4—C28—H28C | 109.5 |
C13—C12—H12 | 109.1 | H28A—C28—H28B | 109.5 |
O2—C12—C11 | 106.0 (4) | H28A—C28—H28C | 109.5 |
O2—C12—H12 | 109.1 | H28B—C28—H28C | 109.5 |
O2—C12—C13 | 113.8 (4) | C4—C29—H29A | 109.5 |
C12—C13—H13 | 107.3 | C4—C29—H29B | 109.5 |
C12—C13—C14 | 110.2 (4) | C4—C29—H29C | 109.5 |
C12—C13—C17 | 120.2 (4) | H29A—C29—H29B | 109.5 |
C14—C13—H13 | 107.3 | H29A—C29—H29C | 109.5 |
C14—C13—C17 | 103.8 (4) | H29B—C29—H29C | 109.5 |
C17—C13—H13 | 107.3 | C14—C30—H30A | 109.5 |
C13—C14—C8 | 109.9 (3) | C14—C30—H30B | 109.5 |
C15—C14—C8 | 115.7 (4) | C14—C30—H30C | 109.5 |
C15—C14—C13 | 100.7 (4) | H30A—C30—H30B | 109.5 |
C30—C14—C8 | 111.9 (4) | H30A—C30—H30C | 109.5 |
C30—C14—C13 | 111.4 (4) | H30B—C30—H30C | 109.5 |
C30—C14—C15 | 106.7 (4) | O1—C31—C32 | 111.0 (5) |
C14—C15—H15A | 111.1 | O5—C31—C32 | 124.7 (5) |
C14—C15—H15B | 111.1 | O5—C31—O1 | 124.3 (5) |
H15A—C15—H15B | 109.0 | C31—C32—H32A | 109.5 |
C16—C15—C14 | 103.4 (5) | C31—C32—H32B | 109.5 |
C16—C15—H15A | 111.1 | C31—C32—H32C | 109.5 |
C16—C15—H15B | 111.1 | H32A—C32—H32B | 109.5 |
C15—C16—H16A | 110.4 | H32A—C32—H32C | 109.5 |
C15—C16—H16B | 110.4 | H32B—C32—H32C | 109.5 |
C15—C16—C17 | 106.7 (4) | C31—O1—C3 | 117.6 (4) |
H16A—C16—H16B | 108.6 | C12—O2—H2 | 109.5 |
C17—C16—H16A | 110.4 | C24—O3—C20 | 110.9 (4) |
C17—C16—H16B | 110.4 | C25—O4—H4 | 109.5 |
C13—C17—C16 | 104.0 (4) | ||
C1—C2—C3—C4 | 58.6 (6) | C13—C14—C15—C16 | −43.0 (5) |
C1—C2—C3—O1 | 178.7 (4) | C13—C17—C20—C21 | −174.4 (5) |
C2—C1—C10—C5 | 53.8 (5) | C13—C17—C20—C22 | 58.9 (7) |
C2—C1—C10—C9 | 168.0 (4) | C13—C17—C20—O3 | −56.9 (6) |
C2—C1—C10—C19 | −69.9 (6) | C14—C8—C9—C10 | 170.7 (3) |
C2—C3—C4—C5 | −52.5 (5) | C14—C8—C9—C11 | −56.9 (5) |
C2—C3—C4—C28 | −168.9 (4) | C14—C13—C17—C16 | −29.1 (5) |
C2—C3—C4—C29 | 72.9 (5) | C14—C13—C17—C20 | −153.5 (5) |
C2—C3—O1—C31 | 89.6 (5) | C14—C15—C16—C17 | 25.5 (6) |
C3—C4—C5—C6 | −175.4 (4) | C15—C16—C17—C13 | 2.2 (6) |
C3—C4—C5—C10 | 51.9 (5) | C15—C16—C17—C20 | 133.6 (5) |
C4—C3—O1—C31 | −146.6 (4) | C16—C17—C20—C21 | 64.0 (6) |
C4—C5—C6—C7 | 162.2 (4) | C16—C17—C20—C22 | −62.8 (6) |
C4—C5—C10—C1 | −53.0 (5) | C16—C17—C20—O3 | −178.5 (4) |
C4—C5—C10—C9 | −168.5 (4) | C17—C13—C14—C8 | 167.4 (4) |
C4—C5—C10—C19 | 66.8 (6) | C17—C13—C14—C15 | 44.8 (5) |
C5—C6—C7—C8 | 58.8 (6) | C17—C13—C14—C30 | −68.1 (5) |
C6—C5—C10—C1 | 173.7 (4) | C17—C20—C22—C23 | −152.1 (5) |
C6—C5—C10—C9 | 58.1 (5) | C17—C20—O3—C24 | 139.4 (4) |
C6—C5—C10—C19 | −66.5 (5) | C18—C8—C9—C10 | −68.1 (5) |
C6—C7—C8—C9 | −52.6 (5) | C18—C8—C9—C11 | 64.3 (5) |
C6—C7—C8—C14 | −169.2 (4) | C18—C8—C14—C13 | −62.2 (5) |
C6—C7—C8—C18 | 70.9 (6) | C18—C8—C14—C15 | 51.0 (5) |
C7—C8—C9—C10 | 52.4 (5) | C18—C8—C14—C30 | 173.6 (4) |
C7—C8—C9—C11 | −175.2 (4) | C20—C22—C23—C24 | 38.1 (6) |
C7—C8—C14—C13 | 179.0 (4) | C21—C20—C22—C23 | 82.0 (6) |
C7—C8—C14—C15 | −67.8 (5) | C21—C20—O3—C24 | −102.0 (5) |
C7—C8—C14—C30 | 54.7 (5) | C22—C20—O3—C24 | 15.9 (5) |
C8—C9—C10—C1 | −168.8 (4) | C22—C23—C24—C25 | −148.7 (5) |
C8—C9—C10—C5 | −54.5 (5) | C22—C23—C24—O3 | −28.9 (6) |
C8—C9—C10—C19 | 71.5 (5) | C23—C24—C25—C26 | −174.1 (6) |
C8—C9—C11—C12 | 56.0 (5) | C23—C24—C25—C27 | −51.8 (7) |
C8—C14—C15—C16 | −161.4 (4) | C23—C24—C25—O4 | 65.4 (7) |
C9—C8—C14—C13 | 61.1 (5) | C23—C24—O3—C20 | 8.2 (5) |
C9—C8—C14—C15 | 174.3 (4) | C25—C24—O3—C20 | 133.1 (4) |
C9—C8—C14—C30 | −63.2 (5) | C28—C4—C5—C6 | −60.4 (6) |
C9—C11—C12—C13 | −55.0 (6) | C28—C4—C5—C10 | 167.0 (4) |
C9—C11—C12—O2 | −178.2 (4) | C29—C4—C5—C6 | 61.1 (6) |
C10—C1—C2—C3 | −58.9 (6) | C29—C4—C5—C10 | −71.6 (6) |
C10—C5—C6—C7 | −62.0 (5) | C30—C14—C15—C16 | 73.4 (5) |
C10—C9—C11—C12 | −171.0 (4) | C32—C31—O1—C3 | −174.1 (5) |
C11—C9—C10—C1 | 60.7 (5) | O1—C3—C4—C5 | −172.6 (4) |
C11—C9—C10—C5 | 175.0 (4) | O1—C3—C4—C28 | 71.0 (5) |
C11—C9—C10—C19 | −58.9 (6) | O1—C3—C4—C29 | −47.2 (5) |
C11—C12—C13—C14 | 57.4 (5) | O2—C12—C13—C14 | 175.9 (4) |
C11—C12—C13—C17 | 177.9 (4) | O2—C12—C13—C17 | −63.6 (6) |
C12—C13—C14—C8 | −62.7 (5) | O3—C20—C22—C23 | −33.5 (5) |
C12—C13—C14—C15 | 174.7 (4) | O3—C24—C25—C26 | 67.3 (7) |
C12—C13—C14—C30 | 61.9 (5) | O3—C24—C25—C27 | −170.3 (6) |
C12—C13—C17—C16 | −152.7 (5) | O3—C24—C25—O4 | −53.2 (7) |
C12—C13—C17—C20 | 82.8 (6) | O5—C31—O1—C3 | 5.4 (8) |
D—H···A | D—H | H···A | D···A | D—H···A |
O2—H2···O3 | 0.84 | 1.95 | 2.705 (5) | 148 |
O4—H4···O3 | 0.84 | 2.31 | 2.765 (5) | 115 |