Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806037834/ya2022sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806037834/ya2022Isup2.hkl |
CCDC reference: 625047
Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).
C27H34O11·1.5H2O | F(000) = 1196 |
Mr = 561.56 | Dx = 1.386 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2yb | Cell parameters from 2183 reflections |
a = 11.745 (3) Å | θ = 2.2–24.9° |
b = 10.343 (2) Å | µ = 0.11 mm−1 |
c = 22.722 (5) Å | T = 298 K |
β = 102.838 (4)° | Prism, colourless |
V = 2691.2 (10) Å3 | 0.21 × 0.16 × 0.06 mm |
Z = 4 |
Bruker SMART 1000 CCD area-detector diffractometer | 5027 independent reflections |
Radiation source: fine-focus sealed tube | 2835 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.060 |
φ and ω scans | θmax = 25.0°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −13→12 |
Tmin = 0.977, Tmax = 0.993 | k = −11→12 |
14001 measured reflections | l = −21→27 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.052 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.140 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0546P)2 + 1.0581P] where P = (Fo2 + 2Fc2)/3 |
5027 reflections | (Δ/σ)max = 0.001 |
712 parameters | Δρmax = 0.46 e Å−3 |
1 restraint | Δρmin = −0.30 e Å−3 |
Experimental. [α]D +45.5 (c, 0.04, MeOH), UV λmax(MeOH) (nm): 206, 229, 278; IR γmax(cm-1): 3477, 1592, 1517, 1463, 1421, 1100 |
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 | 0.4926 (4) | 0.7960 (6) | 0.53702 (19) | 0.0598 (15) | |
O2A | 0.2054 (4) | 0.9489 (5) | 0.45133 (19) | 0.0525 (13) | |
O3A | 0.5403 (4) | 1.0809 (5) | 0.7228 (2) | 0.0614 (14) | |
O4A | 0.4112 (4) | 0.9886 (6) | 0.7887 (2) | 0.0695 (16) | |
O5A | 0.3352 (4) | 1.0392 (5) | 0.22149 (19) | 0.0525 (13) | |
O6A | 0.1521 (3) | 0.9081 (4) | 0.16889 (18) | 0.0404 (11) | |
O7A | 0.0069 (4) | 1.0916 (5) | 0.0952 (2) | 0.0613 (14) | |
H7AA | 0.0743 | 1.1181 | 0.1017 | 0.092* | |
O8A | −0.1458 (4) | 0.9858 (5) | −0.00729 (19) | 0.0605 (15) | |
H8AA | −0.2148 | 1.0073 | −0.0148 | 0.091* | |
O9A | −0.2522 (4) | 0.7469 (5) | 0.0209 (2) | 0.0744 (17) | |
H9AA | −0.2777 | 0.7760 | −0.0130 | 0.112* | |
O10A | 0.0294 (3) | 0.7459 (4) | 0.12693 (17) | 0.0392 (11) | |
O11A | −0.0900 (5) | 0.4832 (6) | 0.1372 (2) | 0.0769 (17) | |
H11A | −0.0272 | 0.4864 | 0.1616 | 0.115* | |
O1B | 0.0090 (4) | 0.2976 (6) | 0.46792 (18) | 0.0591 (15) | |
O2B | 0.2899 (4) | 0.4525 (5) | 0.55830 (18) | 0.0563 (14) | |
O3B | −0.0377 (4) | 0.5604 (5) | 0.2757 (2) | 0.0599 (14) | |
O4B | 0.1230 (4) | 0.4898 (6) | 0.2229 (2) | 0.0644 (16) | |
O5B | 0.1312 (4) | 0.5528 (5) | 0.78016 (18) | 0.0506 (13) | |
O6B | 0.3131 (3) | 0.4294 (4) | 0.83830 (16) | 0.0382 (11) | |
O7B | 0.4205 (4) | 0.6415 (5) | 0.9121 (2) | 0.0505 (12) | |
H7BA | 0.3513 | 0.6536 | 0.9116 | 0.076* | |
O8B | 0.5849 (4) | 0.5528 (5) | 1.01860 (17) | 0.0506 (13) | |
H8BA | 0.6323 | 0.6123 | 1.0242 | 0.076* | |
O9B | 0.7469 (4) | 0.3678 (5) | 0.98447 (19) | 0.0549 (14) | |
H9BA | 0.7643 | 0.3293 | 1.0168 | 0.082* | |
O10B | 0.4720 (3) | 0.3032 (4) | 0.87769 (16) | 0.0371 (11) | |
O11B | 0.6200 (4) | 0.0823 (5) | 0.9419 (2) | 0.0583 (14) | |
H11B | 0.5527 | 0.0910 | 0.9459 | 0.087* | |
O12 | 0.8074 (4) | 0.2377 (5) | 0.0942 (2) | 0.0659 (15) | |
H28 | 0.8296 | 0.3038 | 0.1168 | 0.099* | |
H29 | 0.8683 | 0.2133 | 0.0820 | 0.099* | |
O13 | 0.6086 (4) | 0.8172 (5) | 0.9091 (2) | 0.0679 (15) | |
H30 | 0.5479 | 0.7823 | 0.9178 | 0.102* | |
H31 | 0.5815 | 0.8850 | 0.8889 | 0.102* | |
O14 | 0.2229 (7) | 0.1654 (9) | 0.1158 (3) | 0.145 (3) | |
H32 | 0.2337 | 0.1068 | 0.1433 | 0.218* | |
H33 | 0.2902 | 0.2010 | 0.1188 | 0.218* | |
C1A | 0.4005 (6) | 0.7514 (8) | 0.5638 (3) | 0.0514 (19) | |
H1AA | 0.4084 | 0.6578 | 0.5701 | 0.062* | |
C2A | 0.2898 (6) | 0.7785 (7) | 0.5148 (3) | 0.0429 (18) | |
H2AA | 0.2289 | 0.7144 | 0.5159 | 0.052* | |
C3A | 0.2421 (6) | 0.9151 (8) | 0.5136 (3) | 0.054 (2) | |
H3AA | 0.1767 | 0.9184 | 0.5332 | 0.065* | |
H3AB | 0.3021 | 0.9741 | 0.5343 | 0.065* | |
C4A | 0.2962 (6) | 0.9022 (7) | 0.4240 (3) | 0.0465 (18) | |
H4AA | 0.3631 | 0.9611 | 0.4344 | 0.056* | |
C5A | 0.3312 (5) | 0.7702 (7) | 0.4551 (3) | 0.0446 (18) | |
H5AA | 0.2937 | 0.6982 | 0.4301 | 0.053* | |
C6A | 0.4635 (6) | 0.7488 (10) | 0.4761 (3) | 0.068 (2) | |
H6AA | 0.4826 | 0.6578 | 0.4747 | 0.082* | |
H6AB | 0.5054 | 0.7965 | 0.4509 | 0.082* | |
C7A | 0.4044 (5) | 0.8159 (7) | 0.6237 (3) | 0.0402 (17) | |
C8A | 0.4744 (5) | 0.9217 (7) | 0.6441 (3) | 0.0434 (17) | |
H8AB | 0.5220 | 0.9562 | 0.6203 | 0.052* | |
C9A | 0.4739 (5) | 0.9759 (7) | 0.6991 (3) | 0.0420 (17) | |
C10A | 0.4029 (6) | 0.9272 (8) | 0.7355 (3) | 0.052 (2) | |
C11A | 0.3341 (6) | 0.8229 (8) | 0.7155 (3) | 0.054 (2) | |
H11C | 0.2868 | 0.7883 | 0.7394 | 0.065* | |
C12A | 0.3339 (6) | 0.7673 (8) | 0.6593 (3) | 0.053 (2) | |
H12A | 0.2857 | 0.6970 | 0.6459 | 0.063* | |
C13A | 0.6091 (7) | 1.1401 (8) | 0.6871 (3) | 0.071 (2) | |
H13A | 0.6507 | 1.2116 | 0.7088 | 0.107* | |
H13B | 0.5598 | 1.1706 | 0.6503 | 0.107* | |
H13C | 0.6639 | 1.0784 | 0.6780 | 0.107* | |
C14A | 0.3328 (7) | 0.9505 (12) | 0.8258 (3) | 0.100 (4) | |
H14A | 0.3479 | 1.0013 | 0.8620 | 0.150* | |
H14B | 0.3442 | 0.8607 | 0.8360 | 0.150* | |
H14C | 0.2537 | 0.9641 | 0.8041 | 0.150* | |
C15A | 0.2549 (6) | 0.8993 (7) | 0.3566 (3) | 0.0455 (18) | |
C16A | 0.3156 (6) | 0.9712 (7) | 0.3212 (3) | 0.0454 (18) | |
H16A | 0.3802 | 1.0196 | 0.3400 | 0.054* | |
C17A | 0.2814 (6) | 0.9716 (7) | 0.2594 (3) | 0.0406 (17) | |
C18A | 0.1830 (5) | 0.9004 (7) | 0.2308 (3) | 0.0366 (16) | |
C19A | 0.1242 (5) | 0.8282 (7) | 0.2661 (3) | 0.0405 (17) | |
H19A | 0.0600 | 0.7789 | 0.2476 | 0.049* | |
C20A | 0.1598 (5) | 0.8284 (7) | 0.3284 (3) | 0.0427 (17) | |
H20A | 0.1188 | 0.7800 | 0.3513 | 0.051* | |
C21A | 0.4348 (6) | 1.1177 (7) | 0.2483 (3) | 0.057 (2) | |
H21A | 0.4641 | 1.1598 | 0.2170 | 0.086* | |
H21B | 0.4947 | 1.0638 | 0.2717 | 0.086* | |
H21C | 0.4118 | 1.1816 | 0.2740 | 0.086* | |
C22A | 0.0346 (5) | 0.8819 (7) | 0.1399 (3) | 0.0376 (17) | |
H22A | −0.0185 | 0.9048 | 0.1660 | 0.045* | |
C23A | 0.0049 (5) | 0.9557 (6) | 0.0814 (3) | 0.0368 (16) | |
H23A | 0.0603 | 0.9355 | 0.0562 | 0.044* | |
C24A | −0.1182 (5) | 0.9214 (7) | 0.0492 (3) | 0.0416 (17) | |
H24A | −0.1724 | 0.9497 | 0.0738 | 0.050* | |
C25A | −0.1284 (6) | 0.7796 (7) | 0.0406 (3) | 0.0484 (19) | |
H25A | −0.0853 | 0.7513 | 0.0106 | 0.058* | |
C26A | −0.0882 (6) | 0.7053 (7) | 0.0990 (3) | 0.0418 (18) | |
H26A | −0.1408 | 0.7217 | 0.1262 | 0.050* | |
C27A | −0.0840 (6) | 0.5590 (7) | 0.0856 (3) | 0.062 (2) | |
H27A | −0.1489 | 0.5367 | 0.0526 | 0.074* | |
H27B | −0.0122 | 0.5394 | 0.0731 | 0.074* | |
C1B | 0.1045 (6) | 0.2531 (8) | 0.4445 (3) | 0.0450 (18) | |
H1BA | 0.0974 | 0.1594 | 0.4385 | 0.054* | |
C2B | 0.2115 (6) | 0.2813 (7) | 0.4954 (3) | 0.0385 (16) | |
H2BA | 0.2728 | 0.2167 | 0.4962 | 0.046* | |
C3B | 0.2596 (6) | 0.4166 (7) | 0.4958 (3) | 0.0492 (19) | |
H3BA | 0.3278 | 0.4180 | 0.4784 | 0.059* | |
H3BB | 0.2013 | 0.4749 | 0.4732 | 0.059* | |
C4B | 0.1945 (6) | 0.4075 (7) | 0.5823 (3) | 0.0478 (18) | |
H4BA | 0.1281 | 0.4658 | 0.5687 | 0.057* | |
C5B | 0.1625 (5) | 0.2731 (7) | 0.5528 (3) | 0.0408 (17) | |
H5BA | 0.1984 | 0.2025 | 0.5793 | 0.049* | |
C6B | 0.0332 (6) | 0.2519 (9) | 0.5291 (3) | 0.062 (2) | |
H6BA | 0.0138 | 0.1610 | 0.5305 | 0.075* | |
H6BB | −0.0115 | 0.3003 | 0.5528 | 0.075* | |
C7B | 0.1085 (5) | 0.3166 (7) | 0.3848 (3) | 0.0395 (17) | |
C8B | 0.0294 (5) | 0.4118 (7) | 0.3585 (3) | 0.0398 (17) | |
H8BB | −0.0288 | 0.4380 | 0.3778 | 0.048* | |
C9B | 0.0364 (6) | 0.4668 (6) | 0.3052 (3) | 0.0395 (17) | |
C10B | 0.1237 (6) | 0.4285 (7) | 0.2762 (3) | 0.0412 (17) | |
C11B | 0.2010 (6) | 0.3349 (8) | 0.3019 (3) | 0.057 (2) | |
H11D | 0.2589 | 0.3083 | 0.2824 | 0.069* | |
C12B | 0.1943 (6) | 0.2794 (8) | 0.3561 (3) | 0.057 (2) | |
H12B | 0.2482 | 0.2166 | 0.3734 | 0.069* | |
C13B | −0.1207 (6) | 0.6144 (8) | 0.3046 (4) | 0.064 (2) | |
H13D | −0.1659 | 0.6780 | 0.2787 | 0.097* | |
H13E | −0.0813 | 0.6546 | 0.3416 | 0.097* | |
H13F | −0.1713 | 0.5476 | 0.3132 | 0.097* | |
C14B | 0.2011 (7) | 0.4436 (12) | 0.1876 (3) | 0.099 (4) | |
H14D | 0.1921 | 0.4946 | 0.1515 | 0.149* | |
H14E | 0.1836 | 0.3548 | 0.1769 | 0.149* | |
H14F | 0.2800 | 0.4504 | 0.2105 | 0.149* | |
C15B | 0.2271 (5) | 0.4100 (7) | 0.6504 (3) | 0.0411 (17) | |
C16B | 0.1600 (6) | 0.4789 (7) | 0.6823 (3) | 0.0426 (18) | |
H16B | 0.0939 | 0.5224 | 0.6615 | 0.051* | |
C17B | 0.1894 (5) | 0.4842 (7) | 0.7445 (3) | 0.0352 (16) | |
C18B | 0.2884 (5) | 0.4193 (7) | 0.7757 (3) | 0.0374 (16) | |
C19B | 0.3536 (5) | 0.3482 (7) | 0.7444 (3) | 0.0430 (18) | |
H19B | 0.4181 | 0.3020 | 0.7650 | 0.052* | |
C20B | 0.3233 (6) | 0.3450 (7) | 0.6818 (3) | 0.0443 (18) | |
H20B | 0.3691 | 0.2981 | 0.6608 | 0.053* | |
C21B | 0.0380 (6) | 0.6358 (8) | 0.7516 (3) | 0.058 (2) | |
H21D | 0.0054 | 0.6776 | 0.7818 | 0.088* | |
H21E | −0.0213 | 0.5857 | 0.7255 | 0.088* | |
H21F | 0.0674 | 0.7000 | 0.7283 | 0.088* | |
C22B | 0.4330 (5) | 0.4333 (7) | 0.8660 (3) | 0.0352 (16) | |
H22B | 0.4765 | 0.4752 | 0.8391 | 0.042* | |
C23B | 0.4484 (5) | 0.5083 (6) | 0.9244 (3) | 0.0348 (16) | |
H23B | 0.3976 | 0.4722 | 0.9491 | 0.042* | |
C24B | 0.5748 (5) | 0.5013 (6) | 0.9587 (3) | 0.0363 (16) | |
H24B | 0.6218 | 0.5550 | 0.9376 | 0.044* | |
C25B | 0.6228 (5) | 0.3654 (7) | 0.9628 (3) | 0.0371 (16) | |
H25B | 0.5870 | 0.3137 | 0.9899 | 0.044* | |
C26B | 0.5975 (5) | 0.3036 (7) | 0.8997 (3) | 0.0384 (16) | |
H26B | 0.6321 | 0.3580 | 0.8729 | 0.046* | |
C27B | 0.6399 (7) | 0.1669 (7) | 0.8962 (3) | 0.053 (2) | |
H27C | 0.6021 | 0.1311 | 0.8573 | 0.063* | |
H27D | 0.7232 | 0.1693 | 0.8980 | 0.063* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1A | 0.045 (3) | 0.093 (5) | 0.038 (3) | −0.006 (3) | 0.003 (2) | −0.009 (3) |
O2A | 0.066 (3) | 0.056 (3) | 0.034 (3) | 0.016 (3) | 0.008 (2) | −0.006 (2) |
O3A | 0.071 (3) | 0.062 (4) | 0.055 (3) | −0.020 (3) | 0.022 (3) | −0.014 (3) |
O4A | 0.070 (3) | 0.090 (5) | 0.054 (3) | −0.007 (3) | 0.024 (3) | −0.011 (3) |
O5A | 0.053 (3) | 0.056 (3) | 0.047 (3) | −0.023 (3) | 0.008 (2) | −0.003 (2) |
O6A | 0.035 (2) | 0.048 (3) | 0.035 (2) | −0.005 (2) | 0.002 (2) | −0.002 (2) |
O7A | 0.055 (3) | 0.043 (3) | 0.078 (4) | −0.006 (3) | 0.000 (3) | 0.000 (3) |
O8A | 0.047 (3) | 0.081 (4) | 0.047 (3) | 0.002 (3) | −0.004 (2) | 0.028 (3) |
O9A | 0.060 (3) | 0.076 (4) | 0.068 (4) | −0.025 (3) | −0.026 (3) | 0.014 (3) |
O10A | 0.038 (3) | 0.038 (3) | 0.037 (3) | −0.001 (2) | 0.000 (2) | −0.006 (2) |
O11A | 0.080 (4) | 0.070 (4) | 0.076 (4) | −0.006 (3) | 0.006 (3) | 0.011 (3) |
O1B | 0.044 (3) | 0.096 (5) | 0.033 (3) | −0.004 (3) | −0.001 (2) | 0.015 (3) |
O2B | 0.071 (3) | 0.063 (4) | 0.033 (3) | −0.029 (3) | 0.009 (2) | 0.001 (2) |
O3B | 0.066 (3) | 0.067 (4) | 0.049 (3) | 0.024 (3) | 0.018 (3) | 0.016 (3) |
O4B | 0.061 (3) | 0.087 (4) | 0.049 (3) | 0.011 (3) | 0.020 (3) | 0.020 (3) |
O5B | 0.051 (3) | 0.066 (4) | 0.035 (3) | 0.019 (3) | 0.010 (2) | 0.013 (2) |
O6B | 0.032 (2) | 0.054 (3) | 0.025 (2) | 0.000 (2) | −0.0007 (18) | −0.001 (2) |
O7B | 0.043 (3) | 0.041 (3) | 0.065 (3) | 0.005 (2) | 0.005 (2) | −0.001 (2) |
O8B | 0.056 (3) | 0.052 (3) | 0.039 (3) | −0.010 (3) | 0.001 (2) | −0.015 (2) |
O9B | 0.041 (3) | 0.064 (4) | 0.051 (3) | 0.001 (2) | −0.008 (2) | 0.005 (2) |
O10B | 0.038 (2) | 0.037 (3) | 0.033 (2) | 0.000 (2) | −0.0012 (19) | 0.000 (2) |
O11B | 0.063 (3) | 0.052 (3) | 0.061 (3) | 0.007 (3) | 0.017 (3) | 0.017 (3) |
O12 | 0.063 (3) | 0.063 (4) | 0.065 (3) | 0.009 (3) | −0.001 (3) | 0.003 (3) |
O13 | 0.055 (3) | 0.057 (4) | 0.087 (4) | 0.009 (3) | 0.006 (3) | 0.011 (3) |
O14 | 0.120 (6) | 0.153 (8) | 0.160 (7) | −0.026 (6) | 0.026 (5) | 0.052 (6) |
C1A | 0.044 (4) | 0.060 (5) | 0.042 (4) | 0.000 (4) | −0.009 (3) | −0.001 (4) |
C2A | 0.044 (4) | 0.046 (5) | 0.033 (4) | −0.008 (4) | −0.003 (3) | −0.005 (3) |
C3A | 0.058 (5) | 0.063 (6) | 0.041 (4) | 0.008 (4) | 0.007 (4) | −0.010 (4) |
C4A | 0.053 (4) | 0.049 (5) | 0.035 (4) | −0.003 (4) | 0.004 (3) | −0.014 (4) |
C5A | 0.044 (4) | 0.046 (5) | 0.037 (4) | 0.005 (4) | −0.004 (3) | −0.011 (3) |
C6A | 0.048 (5) | 0.109 (7) | 0.042 (5) | 0.012 (5) | −0.001 (4) | −0.007 (5) |
C7A | 0.033 (4) | 0.053 (5) | 0.031 (4) | −0.004 (4) | −0.001 (3) | 0.002 (3) |
C8A | 0.043 (4) | 0.050 (5) | 0.035 (4) | −0.013 (4) | 0.003 (3) | 0.004 (3) |
C9A | 0.036 (4) | 0.047 (5) | 0.040 (4) | −0.008 (4) | 0.003 (3) | 0.000 (4) |
C10A | 0.046 (4) | 0.070 (6) | 0.037 (4) | −0.003 (4) | 0.005 (3) | −0.001 (4) |
C11A | 0.045 (4) | 0.073 (6) | 0.050 (5) | −0.007 (4) | 0.021 (4) | 0.008 (4) |
C12A | 0.043 (4) | 0.055 (5) | 0.055 (5) | −0.021 (4) | 0.000 (4) | 0.000 (4) |
C13A | 0.079 (6) | 0.064 (6) | 0.075 (6) | −0.028 (5) | 0.024 (5) | −0.004 (5) |
C14A | 0.082 (6) | 0.182 (12) | 0.046 (5) | −0.002 (7) | 0.035 (5) | 0.011 (6) |
C15A | 0.049 (4) | 0.044 (5) | 0.040 (4) | 0.000 (4) | 0.002 (3) | 0.001 (4) |
C16A | 0.043 (4) | 0.051 (5) | 0.039 (4) | −0.001 (4) | 0.002 (3) | −0.014 (4) |
C17A | 0.044 (4) | 0.042 (4) | 0.034 (4) | −0.005 (3) | 0.005 (3) | −0.002 (3) |
C18A | 0.037 (4) | 0.039 (4) | 0.029 (4) | −0.001 (3) | −0.002 (3) | −0.002 (3) |
C19A | 0.034 (4) | 0.049 (5) | 0.035 (4) | −0.010 (3) | 0.001 (3) | −0.001 (3) |
C20A | 0.041 (4) | 0.050 (5) | 0.037 (4) | −0.004 (4) | 0.006 (3) | 0.001 (3) |
C21A | 0.044 (4) | 0.055 (5) | 0.072 (5) | −0.020 (4) | 0.011 (4) | −0.019 (4) |
C22A | 0.031 (4) | 0.043 (5) | 0.036 (4) | −0.003 (3) | 0.002 (3) | −0.007 (3) |
C23A | 0.037 (4) | 0.032 (4) | 0.041 (4) | −0.002 (3) | 0.008 (3) | 0.002 (3) |
C24A | 0.035 (4) | 0.049 (5) | 0.038 (4) | 0.000 (4) | 0.002 (3) | 0.008 (3) |
C25A | 0.047 (4) | 0.051 (5) | 0.040 (4) | −0.014 (4) | −0.008 (3) | 0.003 (3) |
C26A | 0.042 (4) | 0.049 (5) | 0.030 (4) | −0.007 (4) | −0.001 (3) | −0.001 (3) |
C27A | 0.054 (5) | 0.047 (5) | 0.071 (5) | −0.019 (4) | −0.014 (4) | 0.030 (4) |
C1B | 0.043 (4) | 0.057 (5) | 0.031 (4) | −0.002 (4) | −0.001 (3) | 0.002 (3) |
C2B | 0.043 (4) | 0.041 (5) | 0.030 (4) | 0.002 (3) | 0.006 (3) | 0.004 (3) |
C3B | 0.067 (5) | 0.050 (5) | 0.030 (4) | −0.010 (4) | 0.008 (3) | −0.002 (3) |
C4B | 0.053 (4) | 0.052 (5) | 0.036 (4) | 0.000 (4) | 0.004 (3) | −0.001 (4) |
C5B | 0.048 (4) | 0.043 (5) | 0.028 (3) | −0.005 (3) | 0.002 (3) | 0.012 (3) |
C6B | 0.052 (5) | 0.090 (6) | 0.038 (4) | −0.021 (5) | −0.004 (3) | 0.015 (4) |
C7B | 0.041 (4) | 0.048 (4) | 0.026 (3) | 0.004 (4) | 0.000 (3) | 0.001 (3) |
C8B | 0.038 (4) | 0.051 (5) | 0.031 (4) | 0.008 (4) | 0.007 (3) | −0.004 (3) |
C9B | 0.049 (4) | 0.033 (4) | 0.031 (4) | 0.008 (3) | −0.001 (3) | 0.006 (3) |
C10B | 0.044 (4) | 0.050 (5) | 0.029 (4) | 0.003 (4) | 0.006 (3) | 0.000 (3) |
C11B | 0.047 (4) | 0.083 (6) | 0.043 (4) | 0.017 (4) | 0.013 (4) | 0.000 (4) |
C12B | 0.051 (5) | 0.073 (6) | 0.046 (5) | 0.025 (4) | 0.006 (4) | 0.008 (4) |
C13B | 0.062 (5) | 0.051 (6) | 0.083 (6) | 0.026 (4) | 0.021 (4) | 0.005 (4) |
C14B | 0.066 (5) | 0.185 (12) | 0.058 (5) | 0.013 (7) | 0.037 (5) | 0.020 (7) |
C15B | 0.041 (4) | 0.051 (5) | 0.030 (4) | −0.003 (4) | 0.005 (3) | 0.006 (3) |
C16B | 0.041 (4) | 0.047 (5) | 0.035 (4) | −0.001 (4) | −0.002 (3) | 0.002 (3) |
C17B | 0.028 (3) | 0.040 (4) | 0.038 (4) | 0.004 (3) | 0.010 (3) | 0.000 (3) |
C18B | 0.034 (4) | 0.047 (5) | 0.030 (4) | 0.001 (3) | 0.006 (3) | 0.003 (3) |
C19B | 0.036 (4) | 0.056 (5) | 0.032 (4) | 0.003 (4) | −0.002 (3) | 0.000 (3) |
C20B | 0.044 (4) | 0.052 (5) | 0.037 (4) | 0.010 (4) | 0.008 (3) | −0.005 (3) |
C21B | 0.051 (4) | 0.067 (6) | 0.056 (5) | 0.017 (4) | 0.007 (4) | 0.011 (4) |
C22B | 0.034 (4) | 0.038 (4) | 0.029 (3) | 0.005 (3) | −0.002 (3) | 0.005 (3) |
C23B | 0.041 (4) | 0.030 (4) | 0.030 (3) | 0.004 (3) | 0.001 (3) | 0.001 (3) |
C24B | 0.039 (4) | 0.035 (4) | 0.032 (4) | −0.002 (3) | 0.002 (3) | −0.002 (3) |
C25B | 0.034 (4) | 0.042 (4) | 0.029 (4) | 0.000 (3) | −0.005 (3) | 0.005 (3) |
C26B | 0.042 (4) | 0.039 (4) | 0.032 (3) | 0.005 (3) | 0.004 (3) | 0.003 (3) |
C27B | 0.060 (5) | 0.051 (5) | 0.047 (4) | 0.015 (4) | 0.010 (4) | 0.007 (4) |
O1A—C1A | 1.431 (8) | C14A—H14C | 0.9600 |
O1A—C6A | 1.435 (7) | C15A—C20A | 1.371 (8) |
O2A—C3A | 1.429 (8) | C15A—C16A | 1.400 (9) |
O2A—C4A | 1.431 (8) | C16A—C17A | 1.372 (8) |
O3A—C9A | 1.375 (8) | C16A—H16A | 0.9300 |
O3A—C13A | 1.405 (8) | C17A—C18A | 1.402 (8) |
O4A—C10A | 1.350 (8) | C18A—C19A | 1.387 (8) |
O4A—C14A | 1.434 (8) | C19A—C20A | 1.384 (8) |
O5A—C17A | 1.369 (7) | C19A—H19A | 0.9300 |
O5A—C21A | 1.442 (7) | C20A—H20A | 0.9300 |
O6A—C18A | 1.375 (7) | C21A—H21A | 0.9600 |
O6A—C22A | 1.417 (7) | C21A—H21B | 0.9600 |
O7A—C23A | 1.440 (8) | C21A—H21C | 0.9600 |
O7A—H7AA | 0.8200 | C22A—C23A | 1.504 (8) |
O8A—C24A | 1.419 (7) | C22A—H22A | 0.9800 |
O8A—H8AA | 0.8200 | C23A—C24A | 1.511 (8) |
O9A—C25A | 1.463 (8) | C23A—H23A | 0.9800 |
O9A—H9AA | 0.8200 | C24A—C25A | 1.481 (10) |
O10A—C22A | 1.436 (8) | C24A—H24A | 0.9800 |
O10A—C26A | 1.449 (7) | C25A—C26A | 1.515 (8) |
O11A—C27A | 1.426 (8) | C25A—H25A | 0.9800 |
O11A—H11A | 0.8200 | C26A—C27A | 1.546 (10) |
O1B—C1B | 1.420 (8) | C26A—H26A | 0.9800 |
O1B—C6B | 1.436 (7) | C27A—H27A | 0.9700 |
O2B—C4B | 1.428 (8) | C27A—H27B | 0.9700 |
O2B—C3B | 1.434 (7) | C1B—C7B | 1.518 (9) |
O3B—C9B | 1.372 (7) | C1B—C2B | 1.535 (8) |
O3B—C13B | 1.406 (8) | C1B—H1BA | 0.9800 |
O4B—C10B | 1.367 (8) | C2B—C3B | 1.509 (9) |
O4B—C14B | 1.428 (9) | C2B—C5B | 1.539 (8) |
O5B—C17B | 1.369 (7) | C2B—H2BA | 0.9800 |
O5B—C21B | 1.428 (8) | C3B—H3BA | 0.9700 |
O6B—C18B | 1.391 (7) | C3B—H3BB | 0.9700 |
O6B—C22B | 1.409 (6) | C4B—C15B | 1.511 (8) |
O7B—C23B | 1.429 (7) | C4B—C5B | 1.553 (9) |
O7B—H7BA | 0.8200 | C4B—H4BA | 0.9800 |
O8B—C24B | 1.442 (7) | C5B—C6B | 1.510 (9) |
O8B—H8BA | 0.8200 | C5B—H5BA | 0.9800 |
O9B—C25B | 1.431 (7) | C6B—H6BA | 0.9700 |
O9B—H9BA | 0.8200 | C6B—H6BB | 0.9700 |
O10B—C22B | 1.428 (8) | C7B—C12B | 1.371 (9) |
O10B—C26B | 1.447 (7) | C7B—C8B | 1.394 (9) |
O11B—C27B | 1.416 (8) | C8B—C9B | 1.358 (8) |
O11B—H11B | 0.8200 | C8B—H8BB | 0.9300 |
O12—H28 | 0.8600 | C9B—C10B | 1.393 (9) |
O12—H29 | 0.8599 | C10B—C11B | 1.366 (9) |
O13—H30 | 0.8601 | C11B—C12B | 1.378 (9) |
O13—H31 | 0.8600 | C11B—H11D | 0.9300 |
O14—H32 | 0.8600 | C12B—H12B | 0.9300 |
O14—H33 | 0.8601 | C13B—H13D | 0.9600 |
C1A—C7A | 1.507 (9) | C13B—H13E | 0.9600 |
C1A—C2A | 1.539 (8) | C13B—H13F | 0.9600 |
C1A—H1AA | 0.9800 | C14B—H14D | 0.9600 |
C2A—C3A | 1.518 (10) | C14B—H14E | 0.9600 |
C2A—C5A | 1.540 (9) | C14B—H14F | 0.9600 |
C2A—H2AA | 0.9800 | C15B—C20B | 1.371 (8) |
C3A—H3AA | 0.9700 | C15B—C16B | 1.382 (9) |
C3A—H3AB | 0.9700 | C16B—C17B | 1.378 (8) |
C4A—C15A | 1.501 (8) | C16B—H16B | 0.9300 |
C4A—C5A | 1.551 (10) | C17B—C18B | 1.393 (8) |
C4A—H4AA | 0.9800 | C18B—C19B | 1.369 (8) |
C5A—C6A | 1.536 (9) | C19B—C20B | 1.386 (8) |
C5A—H5AA | 0.9800 | C19B—H19B | 0.9300 |
C6A—H6AA | 0.9700 | C20B—H20B | 0.9300 |
C6A—H6AB | 0.9700 | C21B—H21D | 0.9600 |
C7A—C12A | 1.375 (9) | C21B—H21E | 0.9600 |
C7A—C8A | 1.385 (9) | C21B—H21F | 0.9600 |
C8A—C9A | 1.370 (9) | C22B—C23B | 1.513 (8) |
C8A—H8AB | 0.9300 | C22B—H22B | 0.9800 |
C9A—C10A | 1.393 (9) | C23B—C24B | 1.518 (8) |
C10A—C11A | 1.365 (10) | C23B—H23B | 0.9800 |
C11A—C12A | 1.400 (10) | C24B—C25B | 1.509 (9) |
C11A—H11C | 0.9300 | C24B—H24B | 0.9800 |
C12A—H12A | 0.9300 | C25B—C26B | 1.537 (8) |
C13A—H13A | 0.9600 | C25B—H25B | 0.9800 |
C13A—H13B | 0.9600 | C26B—C27B | 1.507 (9) |
C13A—H13C | 0.9600 | C26B—H26B | 0.9800 |
C14A—H14A | 0.9600 | C27B—H27C | 0.9700 |
C14A—H14B | 0.9600 | C27B—H27D | 0.9700 |
C1A—O1A—C6A | 105.1 (5) | O10A—C26A—C25A | 108.5 (5) |
C3A—O2A—C4A | 104.9 (5) | O10A—C26A—C27A | 107.5 (5) |
C9A—O3A—C13A | 117.9 (6) | C25A—C26A—C27A | 110.0 (6) |
C10A—O4A—C14A | 118.0 (7) | O10A—C26A—H26A | 110.3 |
C17A—O5A—C21A | 117.8 (5) | C25A—C26A—H26A | 110.3 |
C18A—O6A—C22A | 118.2 (5) | C27A—C26A—H26A | 110.3 |
C23A—O7A—H7AA | 109.5 | O11A—C27A—C26A | 111.5 (7) |
C24A—O8A—H8AA | 109.5 | O11A—C27A—H27A | 109.3 |
C25A—O9A—H9AA | 109.5 | C26A—C27A—H27A | 109.3 |
C22A—O10A—C26A | 111.5 (5) | O11A—C27A—H27B | 109.3 |
C27A—O11A—H11A | 109.5 | C26A—C27A—H27B | 109.3 |
C1B—O1B—C6B | 104.7 (5) | H27A—C27A—H27B | 108.0 |
C4B—O2B—C3B | 104.5 (5) | O1B—C1B—C7B | 112.3 (6) |
C9B—O3B—C13B | 118.8 (5) | O1B—C1B—C2B | 103.8 (5) |
C10B—O4B—C14B | 117.7 (6) | C7B—C1B—C2B | 114.2 (6) |
C17B—O5B—C21B | 118.4 (5) | O1B—C1B—H1BA | 108.8 |
C18B—O6B—C22B | 114.8 (4) | C7B—C1B—H1BA | 108.8 |
C23B—O7B—H7BA | 109.5 | C2B—C1B—H1BA | 108.8 |
C24B—O8B—H8BA | 109.5 | C3B—C2B—C1B | 115.0 (6) |
C25B—O9B—H9BA | 109.5 | C3B—C2B—C5B | 104.8 (5) |
C22B—O10B—C26B | 108.7 (5) | C1B—C2B—C5B | 103.4 (5) |
C27B—O11B—H11B | 109.5 | C3B—C2B—H2BA | 111.1 |
H28—O12—H29 | 105.2 | C1B—C2B—H2BA | 111.1 |
H30—O13—H31 | 103.7 | C5B—C2B—H2BA | 111.1 |
H32—O14—H33 | 105.0 | O2B—C3B—C2B | 104.9 (5) |
O1A—C1A—C7A | 111.6 (6) | O2B—C3B—H3BA | 110.8 |
O1A—C1A—C2A | 103.3 (5) | C2B—C3B—H3BA | 110.8 |
C7A—C1A—C2A | 115.2 (6) | O2B—C3B—H3BB | 110.8 |
O1A—C1A—H1AA | 108.8 | C2B—C3B—H3BB | 110.8 |
C7A—C1A—H1AA | 108.8 | H3BA—C3B—H3BB | 108.9 |
C2A—C1A—H1AA | 108.8 | O2B—C4B—C15B | 110.1 (5) |
C3A—C2A—C1A | 115.5 (6) | O2B—C4B—C5B | 105.2 (5) |
C3A—C2A—C5A | 103.0 (5) | C15B—C4B—C5B | 116.1 (6) |
C1A—C2A—C5A | 104.2 (5) | O2B—C4B—H4BA | 108.4 |
C3A—C2A—H2AA | 111.2 | C15B—C4B—H4BA | 108.4 |
C1A—C2A—H2AA | 111.2 | C5B—C4B—H4BA | 108.4 |
C5A—C2A—H2AA | 111.2 | C6B—C5B—C2B | 104.0 (5) |
O2A—C3A—C2A | 105.9 (5) | C6B—C5B—C4B | 114.3 (6) |
O2A—C3A—H3AA | 110.6 | C2B—C5B—C4B | 102.5 (5) |
C2A—C3A—H3AA | 110.6 | C6B—C5B—H5BA | 111.8 |
O2A—C3A—H3AB | 110.6 | C2B—C5B—H5BA | 111.8 |
C2A—C3A—H3AB | 110.6 | C4B—C5B—H5BA | 111.8 |
H3AA—C3A—H3AB | 108.7 | O1B—C6B—C5B | 105.3 (5) |
O2A—C4A—C15A | 110.3 (5) | O1B—C6B—H6BA | 110.7 |
O2A—C4A—C5A | 104.3 (5) | C5B—C6B—H6BA | 110.7 |
C15A—C4A—C5A | 116.2 (5) | O1B—C6B—H6BB | 110.7 |
O2A—C4A—H4AA | 108.6 | C5B—C6B—H6BB | 110.7 |
C15A—C4A—H4AA | 108.6 | H6BA—C6B—H6BB | 108.8 |
C5A—C4A—H4AA | 108.6 | C12B—C7B—C8B | 119.1 (6) |
C6A—C5A—C2A | 103.3 (5) | C12B—C7B—C1B | 118.4 (6) |
C6A—C5A—C4A | 114.6 (7) | C8B—C7B—C1B | 122.5 (6) |
C2A—C5A—C4A | 104.4 (5) | C9B—C8B—C7B | 120.7 (6) |
C6A—C5A—H5AA | 111.4 | C9B—C8B—H8BB | 119.6 |
C2A—C5A—H5AA | 111.4 | C7B—C8B—H8BB | 119.6 |
C4A—C5A—H5AA | 111.4 | C8B—C9B—O3B | 125.0 (6) |
O1A—C6A—C5A | 105.0 (6) | C8B—C9B—C10B | 119.9 (6) |
O1A—C6A—H6AA | 110.8 | O3B—C9B—C10B | 115.1 (6) |
C5A—C6A—H6AA | 110.8 | C11B—C10B—O4B | 125.4 (6) |
O1A—C6A—H6AB | 110.8 | C11B—C10B—C9B | 119.3 (6) |
C5A—C6A—H6AB | 110.8 | O4B—C10B—C9B | 115.2 (6) |
H6AA—C6A—H6AB | 108.8 | C10B—C11B—C12B | 120.8 (7) |
C12A—C7A—C8A | 118.9 (6) | C10B—C11B—H11D | 119.6 |
C12A—C7A—C1A | 117.9 (7) | C12B—C11B—H11D | 119.6 |
C8A—C7A—C1A | 123.2 (6) | C7B—C12B—C11B | 120.1 (7) |
C9A—C8A—C7A | 120.3 (6) | C7B—C12B—H12B | 119.9 |
C9A—C8A—H8AB | 119.8 | C11B—C12B—H12B | 119.9 |
C7A—C8A—H8AB | 119.8 | O3B—C13B—H13D | 109.5 |
C8A—C9A—O3A | 124.3 (6) | O3B—C13B—H13E | 109.5 |
C8A—C9A—C10A | 121.3 (7) | H13D—C13B—H13E | 109.5 |
O3A—C9A—C10A | 114.5 (6) | O3B—C13B—H13F | 109.5 |
O4A—C10A—C11A | 126.1 (7) | H13D—C13B—H13F | 109.5 |
O4A—C10A—C9A | 115.4 (7) | H13E—C13B—H13F | 109.5 |
C11A—C10A—C9A | 118.4 (7) | O4B—C14B—H14D | 109.5 |
C10A—C11A—C12A | 120.6 (7) | O4B—C14B—H14E | 109.5 |
C10A—C11A—H11C | 119.7 | H14D—C14B—H14E | 109.5 |
C12A—C11A—H11C | 119.7 | O4B—C14B—H14F | 109.5 |
C7A—C12A—C11A | 120.5 (7) | H14D—C14B—H14F | 109.5 |
C7A—C12A—H12A | 119.8 | H14E—C14B—H14F | 109.5 |
C11A—C12A—H12A | 119.8 | C20B—C15B—C16B | 118.7 (6) |
O3A—C13A—H13A | 109.5 | C20B—C15B—C4B | 121.1 (6) |
O3A—C13A—H13B | 109.5 | C16B—C15B—C4B | 120.2 (6) |
H13A—C13A—H13B | 109.5 | C17B—C16B—C15B | 121.0 (6) |
O3A—C13A—H13C | 109.5 | C17B—C16B—H16B | 119.5 |
H13A—C13A—H13C | 109.5 | C15B—C16B—H16B | 119.5 |
H13B—C13A—H13C | 109.5 | O5B—C17B—C16B | 125.7 (6) |
O4A—C14A—H14A | 109.5 | O5B—C17B—C18B | 114.7 (5) |
O4A—C14A—H14B | 109.5 | C16B—C17B—C18B | 119.6 (6) |
H14A—C14A—H14B | 109.5 | C19B—C18B—O6B | 123.9 (6) |
O4A—C14A—H14C | 109.5 | C19B—C18B—C17B | 119.6 (6) |
H14A—C14A—H14C | 109.5 | O6B—C18B—C17B | 116.4 (6) |
H14B—C14A—H14C | 109.5 | C18B—C19B—C20B | 120.0 (6) |
C20A—C15A—C16A | 118.8 (6) | C18B—C19B—H19B | 120.0 |
C20A—C15A—C4A | 122.2 (6) | C20B—C19B—H19B | 120.0 |
C16A—C15A—C4A | 119.0 (6) | C15B—C20B—C19B | 121.0 (6) |
C17A—C16A—C15A | 121.2 (6) | C15B—C20B—H20B | 119.5 |
C17A—C16A—H16A | 119.4 | C19B—C20B—H20B | 119.5 |
C15A—C16A—H16A | 119.4 | O5B—C21B—H21D | 109.5 |
O5A—C17A—C16A | 125.1 (6) | O5B—C21B—H21E | 109.5 |
O5A—C17A—C18A | 115.1 (5) | H21D—C21B—H21E | 109.5 |
C16A—C17A—C18A | 119.8 (6) | O5B—C21B—H21F | 109.5 |
O6A—C18A—C19A | 124.7 (6) | H21D—C21B—H21F | 109.5 |
O6A—C18A—C17A | 116.6 (6) | H21E—C21B—H21F | 109.5 |
C19A—C18A—C17A | 118.7 (6) | O6B—C22B—O10B | 107.7 (5) |
C20A—C19A—C18A | 120.9 (6) | O6B—C22B—C23B | 108.6 (5) |
C20A—C19A—H19A | 119.5 | O10B—C22B—C23B | 110.4 (5) |
C18A—C19A—H19A | 119.5 | O6B—C22B—H22B | 110.0 |
C15A—C20A—C19A | 120.6 (6) | O10B—C22B—H22B | 110.0 |
C15A—C20A—H20A | 119.7 | C23B—C22B—H22B | 110.0 |
C19A—C20A—H20A | 119.7 | O7B—C23B—C22B | 110.2 (5) |
O5A—C21A—H21A | 109.5 | O7B—C23B—C24B | 107.6 (5) |
O5A—C21A—H21B | 109.5 | C22B—C23B—C24B | 109.8 (5) |
H21A—C21A—H21B | 109.5 | O7B—C23B—H23B | 109.7 |
O5A—C21A—H21C | 109.5 | C22B—C23B—H23B | 109.7 |
H21A—C21A—H21C | 109.5 | C24B—C23B—H23B | 109.7 |
H21B—C21A—H21C | 109.5 | O8B—C24B—C25B | 109.6 (5) |
O6A—C22A—O10A | 106.0 (5) | O8B—C24B—C23B | 109.4 (5) |
O6A—C22A—C23A | 108.9 (5) | C25B—C24B—C23B | 112.7 (5) |
O10A—C22A—C23A | 108.9 (5) | O8B—C24B—H24B | 108.3 |
O6A—C22A—H22A | 111.0 | C25B—C24B—H24B | 108.3 |
O10A—C22A—H22A | 111.0 | C23B—C24B—H24B | 108.3 |
C23A—C22A—H22A | 111.0 | O9B—C25B—C24B | 110.1 (5) |
O7A—C23A—C22A | 108.3 (5) | O9B—C25B—C26B | 107.5 (5) |
O7A—C23A—C24A | 107.6 (5) | C24B—C25B—C26B | 109.8 (5) |
C22A—C23A—C24A | 108.5 (5) | O9B—C25B—H25B | 109.8 |
O7A—C23A—H23A | 110.8 | C24B—C25B—H25B | 109.8 |
C22A—C23A—H23A | 110.8 | C26B—C25B—H25B | 109.8 |
C24A—C23A—H23A | 110.8 | O10B—C26B—C27B | 107.6 (5) |
O8A—C24A—C25A | 110.5 (6) | O10B—C26B—C25B | 107.1 (5) |
O8A—C24A—C23A | 109.3 (5) | C27B—C26B—C25B | 116.2 (5) |
C25A—C24A—C23A | 109.7 (5) | O10B—C26B—H26B | 108.6 |
O8A—C24A—H24A | 109.1 | C27B—C26B—H26B | 108.6 |
C25A—C24A—H24A | 109.1 | C25B—C26B—H26B | 108.6 |
C23A—C24A—H24A | 109.1 | O11B—C27B—C26B | 115.5 (6) |
O9A—C25A—C24A | 108.3 (6) | O11B—C27B—H27C | 108.4 |
O9A—C25A—C26A | 104.2 (5) | C26B—C27B—H27C | 108.4 |
C24A—C25A—C26A | 112.7 (6) | O11B—C27B—H27D | 108.4 |
O9A—C25A—H25A | 110.5 | C26B—C27B—H27D | 108.4 |
C24A—C25A—H25A | 110.5 | H27C—C27B—H27D | 107.5 |
C26A—C25A—H25A | 110.5 | ||
C6A—O1A—C1A—C7A | −168.1 (6) | C6B—O1B—C1B—C7B | −167.4 (6) |
C6A—O1A—C1A—C2A | −43.8 (7) | C6B—O1B—C1B—C2B | −43.6 (7) |
O1A—C1A—C2A—C3A | −83.8 (7) | O1B—C1B—C2B—C3B | −85.0 (7) |
C7A—C1A—C2A—C3A | 38.1 (9) | C7B—C1B—C2B—C3B | 37.6 (8) |
O1A—C1A—C2A—C5A | 28.4 (7) | O1B—C1B—C2B—C5B | 28.7 (7) |
C7A—C1A—C2A—C5A | 150.3 (6) | C7B—C1B—C2B—C5B | 151.2 (6) |
C4A—O2A—C3A—C2A | −42.6 (7) | C4B—O2B—C3B—C2B | −42.6 (7) |
C1A—C2A—C3A—O2A | 140.0 (6) | C1B—C2B—C3B—O2B | 139.8 (6) |
C5A—C2A—C3A—O2A | 27.1 (7) | C5B—C2B—C3B—O2B | 27.0 (7) |
C3A—O2A—C4A—C15A | 164.9 (6) | C3B—O2B—C4B—C15B | 166.5 (6) |
C3A—O2A—C4A—C5A | 39.5 (6) | C3B—O2B—C4B—C5B | 40.7 (6) |
C3A—C2A—C5A—C6A | 117.0 (7) | C3B—C2B—C5B—C6B | 116.6 (6) |
C1A—C2A—C5A—C6A | −3.9 (8) | C1B—C2B—C5B—C6B | −4.2 (7) |
C3A—C2A—C5A—C4A | −3.1 (6) | C3B—C2B—C5B—C4B | −2.6 (6) |
C1A—C2A—C5A—C4A | −124.0 (6) | C1B—C2B—C5B—C4B | −123.5 (6) |
O2A—C4A—C5A—C6A | −133.8 (6) | O2B—C4B—C5B—C6B | −134.4 (6) |
C15A—C4A—C5A—C6A | 104.6 (7) | C15B—C4B—C5B—C6B | 103.6 (7) |
O2A—C4A—C5A—C2A | −21.6 (6) | O2B—C4B—C5B—C2B | −22.6 (6) |
C15A—C4A—C5A—C2A | −143.1 (6) | C15B—C4B—C5B—C2B | −144.6 (6) |
C1A—O1A—C6A—C5A | 41.7 (8) | C1B—O1B—C6B—C5B | 41.2 (8) |
C2A—C5A—C6A—O1A | −21.9 (8) | C2B—C5B—C6B—O1B | −21.4 (8) |
C4A—C5A—C6A—O1A | 91.0 (7) | C4B—C5B—C6B—O1B | 89.5 (7) |
O1A—C1A—C7A—C12A | −169.3 (6) | O1B—C1B—C7B—C12B | −178.0 (6) |
C2A—C1A—C7A—C12A | 73.4 (9) | C2B—C1B—C7B—C12B | 64.3 (9) |
O1A—C1A—C7A—C8A | 11.4 (9) | O1B—C1B—C7B—C8B | 2.8 (9) |
C2A—C1A—C7A—C8A | −106.0 (8) | C2B—C1B—C7B—C8B | −114.9 (7) |
C12A—C7A—C8A—C9A | 0.7 (10) | C12B—C7B—C8B—C9B | 0.4 (10) |
C1A—C7A—C8A—C9A | 180.0 (6) | C1B—C7B—C8B—C9B | 179.6 (6) |
C7A—C8A—C9A—O3A | −179.9 (6) | C7B—C8B—C9B—O3B | 179.6 (6) |
C7A—C8A—C9A—C10A | −0.6 (10) | C7B—C8B—C9B—C10B | −0.3 (10) |
C13A—O3A—C9A—C8A | 2.9 (10) | C13B—O3B—C9B—C8B | 6.7 (10) |
C13A—O3A—C9A—C10A | −176.4 (6) | C13B—O3B—C9B—C10B | −173.4 (6) |
C14A—O4A—C10A—C11A | −6.7 (11) | C14B—O4B—C10B—C11B | 7.0 (11) |
C14A—O4A—C10A—C9A | 174.5 (7) | C14B—O4B—C10B—C9B | −172.5 (7) |
C8A—C9A—C10A—O4A | 179.5 (6) | C8B—C9B—C10B—C11B | 0.5 (10) |
O3A—C9A—C10A—O4A | −1.1 (9) | O3B—C9B—C10B—C11B | −179.4 (6) |
C8A—C9A—C10A—C11A | 0.7 (11) | C8B—C9B—C10B—O4B | −180.0 (6) |
O3A—C9A—C10A—C11A | −180.0 (6) | O3B—C9B—C10B—O4B | 0.1 (9) |
O4A—C10A—C11A—C12A | −179.6 (7) | O4B—C10B—C11B—C12B | 179.8 (7) |
C9A—C10A—C11A—C12A | −0.8 (11) | C9B—C10B—C11B—C12B | −0.8 (11) |
C8A—C7A—C12A—C11A | −0.8 (10) | C8B—C7B—C12B—C11B | −0.7 (11) |
C1A—C7A—C12A—C11A | 179.8 (6) | C1B—C7B—C12B—C11B | −179.9 (7) |
C10A—C11A—C12A—C7A | 1.0 (11) | C10B—C11B—C12B—C7B | 0.9 (12) |
O2A—C4A—C15A—C20A | −58.9 (9) | O2B—C4B—C15B—C20B | −56.3 (9) |
C5A—C4A—C15A—C20A | 59.4 (9) | C5B—C4B—C15B—C20B | 63.0 (9) |
O2A—C4A—C15A—C16A | 121.2 (7) | O2B—C4B—C15B—C16B | 123.3 (7) |
C5A—C4A—C15A—C16A | −120.5 (7) | C5B—C4B—C15B—C16B | −117.3 (7) |
C20A—C15A—C16A—C17A | 0.0 (10) | C20B—C15B—C16B—C17B | 0.8 (10) |
C4A—C15A—C16A—C17A | 179.9 (6) | C4B—C15B—C16B—C17B | −178.8 (6) |
C21A—O5A—C17A—C16A | −0.8 (10) | C21B—O5B—C17B—C16B | −6.0 (10) |
C21A—O5A—C17A—C18A | 178.1 (6) | C21B—O5B—C17B—C18B | 171.8 (6) |
C15A—C16A—C17A—O5A | 179.7 (7) | C15B—C16B—C17B—O5B | 177.8 (6) |
C15A—C16A—C17A—C18A | 0.9 (10) | C15B—C16B—C17B—C18B | 0.1 (10) |
C22A—O6A—C18A—C19A | 23.7 (9) | C22B—O6B—C18B—C19B | 36.6 (9) |
C22A—O6A—C18A—C17A | −156.3 (6) | C22B—O6B—C18B—C17B | −144.9 (6) |
O5A—C17A—C18A—O6A | −0.7 (9) | O5B—C17B—C18B—C19B | −179.7 (6) |
C16A—C17A—C18A—O6A | 178.3 (6) | C16B—C17B—C18B—C19B | −1.7 (10) |
O5A—C17A—C18A—C19A | 179.4 (6) | O5B—C17B—C18B—O6B | 1.7 (8) |
C16A—C17A—C18A—C19A | −1.7 (10) | C16B—C17B—C18B—O6B | 179.7 (6) |
O6A—C18A—C19A—C20A | −178.4 (6) | O6B—C18B—C19B—C20B | −179.2 (6) |
C17A—C18A—C19A—C20A | 1.5 (10) | C17B—C18B—C19B—C20B | 2.4 (10) |
C16A—C15A—C20A—C19A | −0.2 (10) | C16B—C15B—C20B—C19B | −0.2 (10) |
C4A—C15A—C20A—C19A | 180.0 (6) | C4B—C15B—C20B—C19B | 179.5 (7) |
C18A—C19A—C20A—C15A | −0.6 (10) | C18B—C19B—C20B—C15B | −1.5 (11) |
C18A—O6A—C22A—O10A | −90.9 (6) | C18B—O6B—C22B—O10B | −88.6 (6) |
C18A—O6A—C22A—C23A | 152.1 (5) | C18B—O6B—C22B—C23B | 151.9 (5) |
C26A—O10A—C22A—O6A | 177.8 (4) | C26B—O10B—C22B—O6B | 173.5 (4) |
C26A—O10A—C22A—C23A | −65.1 (6) | C26B—O10B—C22B—C23B | −68.1 (6) |
O6A—C22A—C23A—O7A | −66.7 (7) | O6B—C22B—C23B—O7B | −68.1 (7) |
O10A—C22A—C23A—O7A | 178.2 (5) | O10B—C22B—C23B—O7B | 174.1 (5) |
O6A—C22A—C23A—C24A | 176.9 (5) | O6B—C22B—C23B—C24B | 173.6 (5) |
O10A—C22A—C23A—C24A | 61.7 (7) | O10B—C22B—C23B—C24B | 55.8 (7) |
O7A—C23A—C24A—O8A | 65.6 (7) | O7B—C23B—C24B—O8B | 70.1 (6) |
C22A—C23A—C24A—O8A | −177.5 (6) | C22B—C23B—C24B—O8B | −169.9 (5) |
O7A—C23A—C24A—C25A | −173.2 (6) | O7B—C23B—C24B—C25B | −167.6 (5) |
C22A—C23A—C24A—C25A | −56.2 (7) | C22B—C23B—C24B—C25B | −47.7 (7) |
O8A—C24A—C25A—O9A | −71.0 (7) | O8B—C24B—C25B—O9B | −69.5 (6) |
C23A—C24A—C25A—O9A | 168.5 (5) | C23B—C24B—C25B—O9B | 168.4 (5) |
O8A—C24A—C25A—C26A | 174.3 (5) | O8B—C24B—C25B—C26B | 172.5 (5) |
C23A—C24A—C25A—C26A | 53.8 (8) | C23B—C24B—C25B—C26B | 50.3 (7) |
C22A—O10A—C26A—C25A | 59.8 (7) | C22B—O10B—C26B—C27B | −165.5 (5) |
C22A—O10A—C26A—C27A | 178.7 (5) | C22B—O10B—C26B—C25B | 68.9 (6) |
O9A—C25A—C26A—O10A | −171.7 (5) | O9B—C25B—C26B—O10B | −179.2 (5) |
C24A—C25A—C26A—O10A | −54.4 (8) | C24B—C25B—C26B—O10B | −59.6 (7) |
O9A—C25A—C26A—C27A | 71.0 (7) | O9B—C25B—C26B—C27B | 60.5 (7) |
C24A—C25A—C26A—C27A | −171.8 (6) | C24B—C25B—C26B—C27B | −179.8 (6) |
O10A—C26A—C27A—O11A | 83.9 (7) | O10B—C26B—C27B—O11B | −76.5 (7) |
C25A—C26A—C27A—O11A | −158.2 (6) | C25B—C26B—C27B—O11B | 43.5 (9) |
D—H···A | D—H | H···A | D···A | D—H···A |
O7A—H7AA···O14i | 0.82 | 1.77 | 2.591 (9) | 177 |
O8A—H8AA···O11Bii | 0.82 | 2.12 | 2.913 (6) | 163 |
O9A—H9AA···O13iii | 0.82 | 2.01 | 2.795 (6) | 160 |
O11A—H11A···O4B | 0.82 | 1.99 | 2.809 (7) | 178 |
O7B—H7BA···O12iv | 0.82 | 2.03 | 2.830 (7) | 163 |
O8B—H8BA···O9Av | 0.82 | 1.96 | 2.766 (7) | 169 |
O9B—H9BA···O12vi | 0.82 | 1.96 | 2.782 (6) | 180 |
O11B—H11B···O8Bvii | 0.82 | 2.00 | 2.765 (6) | 155 |
O12—H28···O11Aviii | 0.86 | 2.09 | 2.886 (8) | 154 |
O12—H29···O7Aix | 0.86 | 2.03 | 2.783 (7) | 146 |
O13—H30···O7B | 0.86 | 2.07 | 2.873 (7) | 155 |
O13—H31···O11Bi | 0.86 | 2.36 | 2.837 (7) | 115 |
O14—H32···O5Ax | 0.86 | 2.03 | 2.794 (9) | 147 |
O14—H32···O6Ax | 0.86 | 2.39 | 3.111 (9) | 141 |
O14—H33···O13xi | 0.86 | 1.90 | 2.683 (9) | 151 |
Symmetry codes: (i) x, y+1, z; (ii) x−1, y+1, z−1; (iii) x−1, y, z−1; (iv) −x+1, y+1/2, −z+1; (v) x+1, y, z+1; (vi) x, y, z+1; (vii) −x+1, y−1/2, −z+2; (viii) x+1, y, z; (ix) x+1, y−1, z; (x) x, y−1, z; (xi) −x+1, y−1/2, −z+1. |