Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802000466/na6127sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802000466/na6127Isup2.hkl |
CCDC reference: 145735
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.011 Å
- R factor = 0.056
- wR factor = 0.166
- Data-to-parameter ratio = 7.5
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level B:
THETM_01 Alert B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5608 PLAT_731 Alert B Bond Calc 1.51(5), Rep 1.517(11) .... 4.55 s.u-Ratio C51 -C52 1.555 1.555
Alert Level C:
REFNR_01 Alert C Ratio of reflections to parameters is < 8 for a non-centrosymmetric structure, where ZMAX < 18 sine(theta)/lambda 0.5608 Proportion of unique data used 1.0000 Ratio reflections to parameters 7.4907 PLAT_731 Alert C Bond Calc 1.539(19), Rep 1.539(9) .... 2.11 s.u-Ratio C25 -C26 1.555 1.555 PLAT_731 Alert C Bond Calc 1.50(2), Rep 1.496(9) .... 2.22 s.u-Ratio C49 -C50 1.555 1.555 PLAT_737 Alert C D...A Calc 2.774(4), Rep 2.770(10) .... 2.50 s.u-Ratio O2 -O10 1.555 1.545 PLAT_737 Alert C D...A Calc 2.690(4), Rep 2.690(10) .... 2.50 s.u-Ratio O8 -O4 1.555 1.565 General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 23.49 From the CIF: _reflns_number_total 4045 Count of symmetry unique reflns 4069 Completeness (_total/calc) 99.41% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
0 Alert Level A = Potentially serious problem
2 Alert Level B = Potential problem
5 Alert Level C = Please check
Data collection: COLLECT (Nonius, 1999); cell refinement: DENZO (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK (Otwinoswki & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON98 (Spek, 1999) and ORTEP-3 (Farrugia, 1997).
C26H38O6 | F(000) = 968 |
Mr = 446.56 | Dx = 1.145 Mg m−3 |
Monoclinic, P21 | Melting point: not measured K |
Hall symbol: P 2yb | Mo Kα radiation, λ = 0.71069 Å |
a = 14.7661 (3) Å | Cell parameters from 16547 reflections |
b = 10.5226 (2) Å | θ = 1.0–23.5° |
c = 16.8753 (5) Å | µ = 0.08 mm−1 |
β = 98.8586 (7)° | T = 293 K |
V = 2590.77 (11) Å3 | Parallelpiped, colorless |
Z = 4 | 0.42 × 0.36 × 0.18 mm |
Nonius KappaCCD diffractometer | 3198 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.027 |
Graphite monochromator | θmax = 23.5°, θmin = 2.4° |
φ scans | h = −16→16 |
7442 measured reflections | k = −10→11 |
4045 independent reflections | l = −18→18 |
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)] = 0.057 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.166 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.1107P)2 + 0.3625P] where P = (Fo2 + 2Fc2)/3 |
4045 reflections | (Δ/σ)max = 0.005 |
540 parameters | Δρmax = 0.33 e Å−3 |
9 restraints | Δρmin = −0.39 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The apparent disorder of the CH2 and CH3 groups of the heptyl chain of the octanoic acid, the following bond distance have been restrained to be 1.53 A within 0.01 s.u.: C22—C23, C23—C24, C24—C25, C25—C26 and C48—C49, C49—C50, C50—C51 and C51—C52 for both alkyl chains. No angles were restrained. Atoms C22 through C26, C48 through 52 have been refine isotropically. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.0480 (3) | 0.0241 (4) | −0.1210 (3) | 0.0560 (12) | |
O1 | 0.0637 (2) | 0.0713 (4) | 0.0167 (2) | 0.0709 (10) | |
H1 | 0.0338 | 0.0994 | 0.0498 | 0.106* | |
C2 | 0.0152 (3) | 0.0860 (5) | −0.0587 (4) | 0.0649 (14) | |
C3 | −0.0644 (4) | 0.1584 (5) | −0.0734 (4) | 0.0736 (16) | |
H3 | −0.0849 | 0.2027 | −0.0319 | 0.088* | |
C4 | −0.1115 (4) | 0.1638 (6) | −0.1484 (5) | 0.088 (2) | |
H4 | −0.1649 | 0.2118 | −0.1584 | 0.106* | |
C5 | −0.0816 (4) | 0.0987 (7) | −0.2107 (5) | 0.087 (2) | |
H5 | −0.1154 | 0.1033 | −0.2619 | 0.104* | |
C6 | −0.0012 (4) | 0.0261 (6) | −0.1982 (4) | 0.0697 (15) | |
C7 | 0.0303 (4) | −0.0448 (7) | −0.2665 (4) | 0.0869 (18) | |
H7A | 0.0306 | −0.1349 | −0.2544 | 0.104* | |
H7B | −0.0143 | −0.0313 | −0.3143 | 0.104* | |
C8 | 0.1222 (4) | −0.0096 (6) | −0.2850 (3) | 0.0745 (15) | |
H8 | 0.1369 | 0.0764 | −0.2819 | 0.089* | |
C9 | 0.1845 (5) | −0.0856 (7) | −0.3050 (4) | 0.0826 (18) | |
H9 | 0.1690 | −0.1712 | −0.3098 | 0.099* | |
C10 | 0.2786 (4) | −0.0509 (7) | −0.3212 (4) | 0.0838 (17) | |
H10A | 0.2877 | 0.0395 | −0.3118 | 0.101* | |
H10B | 0.2814 | −0.0665 | −0.3774 | 0.101* | |
C12 | 0.3568 (4) | −0.1216 (5) | −0.2714 (3) | 0.0654 (13) | |
H12 | 0.3558 | −0.2081 | −0.2929 | 0.078* | |
C11 | 0.4492 (4) | −0.0656 (6) | −0.2808 (4) | 0.0843 (18) | |
H11A | 0.4584 | −0.0732 | −0.3357 | 0.126* | |
H11B | 0.4968 | −0.1108 | −0.2470 | 0.126* | |
H11C | 0.4509 | 0.0224 | −0.2658 | 0.126* | |
C13 | 0.3432 (3) | −0.1339 (4) | −0.1840 (3) | 0.0551 (12) | |
H13 | 0.2832 | −0.1731 | −0.1828 | 0.066* | |
O2 | 0.4123 (2) | −0.2155 (3) | −0.1408 (2) | 0.0634 (9) | |
H2 | 0.3922 | −0.2880 | −0.1397 | 0.095* | |
C14 | 0.3468 (3) | −0.0090 (4) | −0.1375 (3) | 0.0530 (11) | |
H14A | 0.4104 | 0.0154 | −0.1215 | 0.064* | |
H14B | 0.3172 | 0.0570 | −0.1724 | 0.064* | |
C15 | 0.3006 (3) | −0.0175 (4) | −0.0635 (3) | 0.0471 (11) | |
H15 | 0.2981 | −0.1067 | −0.0472 | 0.057* | |
O3 | 0.20636 (19) | 0.0326 (3) | −0.08295 (19) | 0.0510 (8) | |
C16 | 0.1363 (3) | −0.0468 (5) | −0.1022 (3) | 0.0548 (12) | |
O4 | 0.1454 (2) | −0.1608 (3) | −0.1051 (3) | 0.0726 (10) | |
C17 | 0.3458 (3) | 0.0605 (5) | 0.0071 (3) | 0.0517 (11) | |
H17A | 0.4109 | 0.0420 | 0.0167 | 0.062* | |
H17B | 0.3384 | 0.1500 | −0.0059 | 0.062* | |
C18 | 0.3060 (3) | 0.0336 (5) | 0.0821 (3) | 0.0585 (12) | |
H18A | 0.2460 | 0.0724 | 0.0791 | 0.070* | |
H18B | 0.3000 | −0.0572 | 0.0895 | 0.070* | |
O5 | 0.3689 (2) | 0.0875 (4) | 0.1475 (2) | 0.0673 (9) | |
C19 | 0.3582 (4) | 0.0544 (6) | 0.2215 (3) | 0.0655 (13) | |
C20 | 0.4304 (4) | 0.1171 (7) | 0.2828 (3) | 0.0817 (17) | |
H20A | 0.4892 | 0.1103 | 0.2643 | 0.098* | |
H20B | 0.4159 | 0.2067 | 0.2856 | 0.098* | |
O6 | 0.2994 (3) | −0.0143 (5) | 0.2356 (2) | 0.0970 (15) | |
C21 | 0.4389 (5) | 0.0634 (9) | 0.3637 (4) | 0.098 (2) | |
H21A | 0.4579 | −0.0247 | 0.3621 | 0.117* | |
H21B | 0.3795 | 0.0653 | 0.3814 | 0.117* | |
C22 | 0.5085 (6) | 0.1362 (9) | 0.4242 (4) | 0.115 (3) | |
H22A | 0.5663 | 0.1413 | 0.4037 | 0.138* | |
H22B | 0.4865 | 0.2223 | 0.4292 | 0.138* | |
C23 | 0.5249 (9) | 0.0767 (13) | 0.5050 (5) | 0.174 (5) | |
H23A | 0.5553 | −0.0043 | 0.5014 | 0.209* | |
H23B | 0.4663 | 0.0603 | 0.5223 | 0.209* | |
C24 | 0.5836 (7) | 0.1595 (12) | 0.5682 (7) | 0.160 (4)* | |
H24A | 0.5470 | 0.2317 | 0.5800 | 0.192* | |
H24B | 0.5978 | 0.1103 | 0.6171 | 0.192* | |
C25 | 0.6701 (8) | 0.2078 (16) | 0.5465 (8) | 0.186 (5)* | |
H25A | 0.6585 | 0.2776 | 0.5088 | 0.223* | |
H25B | 0.7022 | 0.1411 | 0.5225 | 0.223* | |
C26 | 0.7267 (10) | 0.2533 (15) | 0.6257 (8) | 0.195 (6)* | |
H26A | 0.6878 | 0.2990 | 0.6564 | 0.293* | |
H26B | 0.7751 | 0.3080 | 0.6143 | 0.293* | |
H26C | 0.7526 | 0.1811 | 0.6559 | 0.293* | |
C27 | 0.4071 (3) | 0.3765 (5) | −0.1188 (3) | 0.0570 (12) | |
O7 | 0.4521 (2) | 0.3568 (4) | 0.0203 (2) | 0.0652 (9) | |
H7C | 0.4913 | 0.3240 | 0.0537 | 0.098* | |
C28 | 0.4681 (3) | 0.3268 (4) | −0.0539 (3) | 0.0570 (12) | |
C29 | 0.5420 (4) | 0.2505 (5) | −0.0684 (4) | 0.0671 (14) | |
H29 | 0.5818 | 0.2153 | −0.0260 | 0.081* | |
C30 | 0.5544 (4) | 0.2290 (6) | −0.1459 (5) | 0.0785 (17) | |
H30 | 0.6025 | 0.1774 | −0.1560 | 0.094* | |
C31 | 0.4970 (4) | 0.2823 (6) | −0.2097 (4) | 0.0809 (17) | |
H31 | 0.5087 | 0.2691 | −0.2616 | 0.097* | |
C32 | 0.4222 (4) | 0.3549 (5) | −0.1973 (4) | 0.0680 (14) | |
C33 | 0.3580 (4) | 0.4080 (8) | −0.2686 (4) | 0.0874 (19) | |
H33A | 0.3635 | 0.4999 | −0.2677 | 0.105* | |
H33B | 0.3785 | 0.3783 | −0.3172 | 0.105* | |
C34 | 0.2597 (4) | 0.3750 (6) | −0.2730 (3) | 0.0784 (16) | |
H34 | 0.2465 | 0.2933 | −0.2573 | 0.094* | |
C35 | 0.1899 (5) | 0.4494 (7) | −0.2968 (4) | 0.0815 (17) | |
H35 | 0.2039 | 0.5303 | −0.3135 | 0.098* | |
C36 | 0.0914 (5) | 0.4203 (7) | −0.3005 (4) | 0.0865 (18) | |
H36A | 0.0855 | 0.3347 | −0.2807 | 0.104* | |
H36B | 0.0627 | 0.4219 | −0.3562 | 0.104* | |
C37 | 0.0386 (4) | 0.5112 (5) | −0.2526 (3) | 0.0705 (15) | |
H37 | 0.0348 | 0.5930 | −0.2807 | 0.085* | |
C38 | −0.0606 (4) | 0.4669 (7) | −0.2517 (5) | 0.095 (2) | |
H38A | −0.0917 | 0.4592 | −0.3058 | 0.142* | |
H38B | −0.0919 | 0.5279 | −0.2234 | 0.142* | |
H38C | −0.0601 | 0.3859 | −0.2255 | 0.142* | |
C39 | 0.0903 (3) | 0.5351 (4) | −0.1690 (3) | 0.0587 (12) | |
H39 | 0.1504 | 0.5705 | −0.1744 | 0.070* | |
O8 | 0.0410 (2) | 0.6291 (3) | −0.1296 (2) | 0.0674 (10) | |
H8A | 0.0675 | 0.6976 | −0.1289 | 0.101* | |
C40 | 0.1054 (3) | 0.4194 (5) | −0.1147 (3) | 0.0600 (13) | |
H40A | 0.0497 | 0.4027 | −0.0926 | 0.072* | |
H40B | 0.1171 | 0.3463 | −0.1466 | 0.072* | |
C41 | 0.1843 (3) | 0.4338 (4) | −0.0460 (3) | 0.0547 (12) | |
H41 | 0.1942 | 0.5240 | −0.0330 | 0.066* | |
C42 | 0.3285 (3) | 0.4528 (5) | −0.0998 (3) | 0.0532 (12) | |
O9 | 0.2678 (2) | 0.3794 (3) | −0.0715 (2) | 0.0545 (8) | |
O10 | 0.3188 (2) | 0.5660 (3) | −0.1096 (3) | 0.0706 (10) | |
C43 | 0.1713 (3) | 0.3616 (5) | 0.0280 (3) | 0.0579 (12) | |
H43A | 0.1124 | 0.3843 | 0.0426 | 0.069* | |
H43B | 0.1699 | 0.2715 | 0.0159 | 0.069* | |
C44 | 0.2442 (4) | 0.3855 (6) | 0.0981 (3) | 0.0680 (14) | |
H44A | 0.3022 | 0.3504 | 0.0884 | 0.082* | |
H44B | 0.2518 | 0.4761 | 0.1077 | 0.082* | |
O11 | 0.2145 (3) | 0.3242 (4) | 0.1662 (2) | 0.0789 (11) | |
O12 | 0.3076 (4) | 0.4453 (7) | 0.2512 (3) | 0.1121 (17) | |
C45 | 0.2515 (5) | 0.3631 (7) | 0.2393 (4) | 0.0817 (17) | |
C46 | 0.2132 (5) | 0.2943 (8) | 0.3029 (4) | 0.0912 (19) | |
H46A | 0.2300 | 0.2053 | 0.3008 | 0.109* | |
H46B | 0.1469 | 0.2994 | 0.2916 | 0.109* | |
C47 | 0.2437 (6) | 0.3418 (13) | 0.3852 (5) | 0.136 (3) | |
H47A | 0.2172 | 0.4253 | 0.3901 | 0.164* | |
H47B | 0.3098 | 0.3518 | 0.3930 | 0.164* | |
C48 | 0.2184 (7) | 0.2571 (13) | 0.4525 (8) | 0.164 (4)* | |
H48A | 0.2457 | 0.1739 | 0.4485 | 0.196* | |
H48B | 0.2448 | 0.2932 | 0.5038 | 0.196* | |
C49 | 0.1168 (8) | 0.2412 (16) | 0.4510 (8) | 0.189 (5)* | |
H49A | 0.0906 | 0.3258 | 0.4499 | 0.227* | |
H49B | 0.0927 | 0.2015 | 0.4002 | 0.227* | |
C50 | 0.0794 (10) | 0.1687 (18) | 0.5150 (9) | 0.207 (6)* | |
H50A | 0.0994 | 0.2109 | 0.5657 | 0.248* | |
H50B | 0.1071 | 0.0848 | 0.5184 | 0.248* | |
C51 | −0.0256 (11) | 0.152 (3) | 0.5057 (15) | 0.285 (10)* | |
H51A | −0.0462 | 0.1027 | 0.4576 | 0.342* | |
H51B | −0.0405 | 0.1037 | 0.5511 | 0.342* | |
C52 | −0.076 (3) | 0.277 (4) | 0.501 (3) | 0.68 (5)* | |
H52A | −0.1412 | 0.2618 | 0.4940 | 1.014* | |
H52B | −0.0621 | 0.3250 | 0.4557 | 1.014* | |
H52C | −0.0581 | 0.3247 | 0.5491 | 1.014* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.045 (3) | 0.045 (3) | 0.079 (3) | −0.012 (2) | 0.012 (3) | 0.006 (2) |
O1 | 0.053 (2) | 0.073 (2) | 0.089 (3) | 0.0026 (18) | 0.0198 (19) | −0.006 (2) |
C2 | 0.045 (3) | 0.049 (3) | 0.101 (4) | −0.011 (2) | 0.013 (3) | 0.010 (3) |
C3 | 0.051 (3) | 0.054 (3) | 0.120 (5) | 0.005 (2) | 0.025 (3) | 0.020 (3) |
C4 | 0.047 (3) | 0.079 (4) | 0.138 (6) | 0.011 (3) | 0.014 (4) | 0.043 (4) |
C5 | 0.044 (3) | 0.092 (4) | 0.120 (5) | −0.004 (3) | −0.003 (3) | 0.029 (4) |
C6 | 0.051 (3) | 0.072 (3) | 0.084 (4) | −0.010 (3) | 0.002 (3) | 0.011 (3) |
C7 | 0.072 (4) | 0.096 (4) | 0.085 (4) | −0.007 (3) | −0.012 (3) | −0.003 (4) |
C8 | 0.078 (4) | 0.075 (4) | 0.066 (3) | 0.003 (3) | −0.003 (3) | 0.003 (3) |
C9 | 0.092 (4) | 0.084 (4) | 0.065 (4) | 0.002 (4) | −0.008 (3) | −0.007 (3) |
C10 | 0.097 (5) | 0.096 (4) | 0.060 (3) | 0.002 (4) | 0.017 (3) | 0.002 (3) |
C12 | 0.073 (3) | 0.056 (3) | 0.072 (3) | −0.003 (3) | 0.025 (3) | −0.007 (2) |
C11 | 0.089 (4) | 0.083 (4) | 0.090 (4) | −0.009 (3) | 0.042 (3) | −0.004 (3) |
C13 | 0.046 (2) | 0.050 (3) | 0.070 (3) | −0.008 (2) | 0.012 (2) | −0.002 (2) |
O2 | 0.0526 (19) | 0.0456 (17) | 0.092 (3) | −0.0038 (15) | 0.0125 (18) | 0.0000 (16) |
C14 | 0.050 (3) | 0.041 (2) | 0.068 (3) | −0.002 (2) | 0.009 (2) | −0.001 (2) |
C15 | 0.040 (2) | 0.035 (2) | 0.067 (3) | −0.0013 (18) | 0.008 (2) | 0.000 (2) |
O3 | 0.0426 (16) | 0.0356 (15) | 0.073 (2) | −0.0043 (13) | 0.0032 (14) | 0.0014 (13) |
C16 | 0.048 (3) | 0.047 (3) | 0.069 (3) | −0.010 (2) | 0.008 (2) | 0.004 (2) |
O4 | 0.058 (2) | 0.038 (2) | 0.123 (3) | −0.0137 (15) | 0.018 (2) | −0.0052 (18) |
C17 | 0.042 (2) | 0.049 (2) | 0.064 (3) | −0.001 (2) | 0.004 (2) | −0.003 (2) |
C18 | 0.047 (3) | 0.055 (3) | 0.071 (3) | −0.001 (2) | 0.002 (2) | −0.002 (2) |
O5 | 0.065 (2) | 0.071 (2) | 0.063 (2) | −0.0088 (18) | 0.0018 (17) | −0.0051 (18) |
C19 | 0.057 (3) | 0.072 (3) | 0.066 (4) | 0.009 (3) | 0.006 (3) | −0.003 (3) |
C20 | 0.078 (4) | 0.092 (4) | 0.073 (4) | 0.005 (3) | 0.003 (3) | −0.010 (3) |
O6 | 0.082 (3) | 0.138 (4) | 0.070 (3) | −0.030 (3) | 0.010 (2) | 0.013 (3) |
C21 | 0.103 (5) | 0.117 (5) | 0.069 (4) | 0.001 (4) | 0.000 (3) | −0.006 (4) |
C22 | 0.141 (7) | 0.123 (6) | 0.073 (4) | −0.002 (6) | −0.008 (4) | 0.009 (4) |
C23 | 0.194 (12) | 0.207 (12) | 0.105 (7) | −0.032 (10) | −0.027 (7) | −0.014 (8) |
C27 | 0.046 (3) | 0.047 (3) | 0.081 (4) | −0.013 (2) | 0.017 (2) | 0.001 (2) |
O7 | 0.0464 (18) | 0.072 (2) | 0.075 (2) | 0.0029 (16) | 0.0027 (16) | −0.0064 (18) |
C28 | 0.046 (3) | 0.044 (2) | 0.079 (4) | −0.007 (2) | 0.004 (2) | −0.004 (2) |
C29 | 0.050 (3) | 0.063 (3) | 0.088 (4) | −0.003 (2) | 0.011 (3) | −0.006 (3) |
C30 | 0.053 (3) | 0.071 (4) | 0.115 (5) | −0.002 (3) | 0.023 (3) | −0.011 (4) |
C31 | 0.075 (4) | 0.079 (4) | 0.096 (5) | −0.011 (3) | 0.033 (4) | −0.015 (3) |
C32 | 0.061 (3) | 0.064 (3) | 0.083 (4) | −0.012 (3) | 0.024 (3) | 0.003 (3) |
C33 | 0.085 (4) | 0.107 (5) | 0.070 (4) | 0.004 (4) | 0.014 (3) | 0.004 (3) |
C34 | 0.085 (4) | 0.077 (4) | 0.069 (4) | −0.007 (3) | 0.001 (3) | −0.006 (3) |
C35 | 0.085 (4) | 0.089 (4) | 0.069 (4) | −0.003 (4) | 0.008 (3) | 0.001 (3) |
C36 | 0.091 (4) | 0.083 (4) | 0.078 (4) | 0.001 (3) | −0.012 (3) | −0.005 (3) |
C37 | 0.066 (3) | 0.059 (3) | 0.079 (4) | −0.008 (3) | −0.012 (3) | 0.011 (3) |
C38 | 0.060 (4) | 0.085 (4) | 0.130 (6) | −0.016 (3) | −0.014 (4) | 0.007 (4) |
C39 | 0.046 (3) | 0.042 (2) | 0.086 (4) | −0.007 (2) | 0.000 (2) | 0.004 (2) |
O8 | 0.054 (2) | 0.0431 (18) | 0.106 (3) | −0.0071 (15) | 0.0156 (18) | 0.0035 (17) |
C40 | 0.053 (3) | 0.044 (3) | 0.080 (3) | −0.006 (2) | 0.003 (3) | 0.005 (2) |
C41 | 0.045 (3) | 0.043 (2) | 0.076 (3) | 0.001 (2) | 0.011 (2) | 0.001 (2) |
C42 | 0.047 (3) | 0.045 (3) | 0.067 (3) | −0.010 (2) | 0.006 (2) | −0.003 (2) |
O9 | 0.0485 (17) | 0.0384 (16) | 0.078 (2) | −0.0047 (14) | 0.0152 (15) | 0.0035 (14) |
O10 | 0.056 (2) | 0.040 (2) | 0.117 (3) | −0.0070 (15) | 0.0158 (19) | 0.0069 (18) |
C43 | 0.051 (3) | 0.048 (3) | 0.076 (3) | 0.002 (2) | 0.015 (2) | 0.001 (2) |
C44 | 0.070 (3) | 0.066 (3) | 0.070 (3) | 0.002 (3) | 0.017 (3) | 0.002 (3) |
O11 | 0.096 (3) | 0.071 (2) | 0.070 (3) | 0.000 (2) | 0.015 (2) | 0.002 (2) |
O12 | 0.087 (3) | 0.154 (5) | 0.093 (3) | −0.022 (4) | 0.006 (3) | −0.011 (3) |
C45 | 0.064 (4) | 0.099 (5) | 0.081 (4) | 0.025 (4) | 0.008 (3) | −0.004 (4) |
C46 | 0.090 (4) | 0.109 (5) | 0.074 (4) | 0.018 (4) | 0.010 (3) | 0.000 (4) |
C47 | 0.121 (6) | 0.203 (10) | 0.084 (5) | −0.002 (7) | 0.010 (4) | 0.002 (6) |
C1—C2 | 1.385 (8) | C27—C32 | 1.395 (8) |
C1—C6 | 1.390 (8) | C27—C28 | 1.408 (7) |
C1—C16 | 1.493 (7) | C27—C42 | 1.486 (7) |
O1—C2 | 1.370 (7) | O7—C28 | 1.348 (6) |
O1—H1 | 0.8200 | O7—H7C | 0.8200 |
C2—C3 | 1.390 (7) | C28—C29 | 1.406 (7) |
C3—C4 | 1.349 (10) | C29—C30 | 1.367 (9) |
C3—H3 | 0.9300 | C29—H29 | 0.9300 |
C4—C5 | 1.383 (10) | C30—C31 | 1.382 (9) |
C4—H4 | 0.9300 | C30—H30 | 0.9300 |
C5—C6 | 1.401 (8) | C31—C32 | 1.385 (8) |
C5—H5 | 0.9300 | C31—H31 | 0.9300 |
C6—C7 | 1.506 (9) | C32—C33 | 1.519 (9) |
C7—C8 | 1.485 (9) | C33—C34 | 1.482 (9) |
C7—H7A | 0.9700 | C33—H33A | 0.9700 |
C7—H7B | 0.9700 | C33—H33B | 0.9700 |
C8—C9 | 1.303 (9) | C34—C35 | 1.308 (9) |
C8—H8 | 0.9300 | C34—H34 | 0.9300 |
C9—C10 | 1.502 (9) | C35—C36 | 1.479 (9) |
C9—H9 | 0.9300 | C35—H35 | 0.9300 |
C10—C12 | 1.514 (9) | C36—C37 | 1.539 (9) |
C10—H10A | 0.9700 | C36—H36A | 0.9700 |
C10—H10B | 0.9700 | C36—H36B | 0.9700 |
C12—C11 | 1.517 (8) | C37—C39 | 1.518 (8) |
C12—C13 | 1.523 (7) | C37—C38 | 1.539 (8) |
C12—H12 | 0.9800 | C37—H37 | 0.9800 |
C11—H11A | 0.9600 | C38—H38A | 0.9600 |
C11—H11B | 0.9600 | C38—H38B | 0.9600 |
C11—H11C | 0.9600 | C38—H38C | 0.9600 |
C13—O2 | 1.443 (6) | C39—O8 | 1.449 (6) |
C13—C14 | 1.528 (7) | C39—C40 | 1.520 (7) |
C13—H13 | 0.9800 | C39—H39 | 0.9800 |
O2—H2 | 0.8200 | O8—H8A | 0.8200 |
C14—C15 | 1.515 (7) | C40—C41 | 1.519 (7) |
C14—H14A | 0.9700 | C40—H40A | 0.9700 |
C14—H14B | 0.9700 | C40—H40B | 0.9700 |
C15—O3 | 1.477 (5) | C41—O9 | 1.483 (5) |
C15—C17 | 1.514 (6) | C41—C43 | 1.498 (7) |
C15—H15 | 0.9800 | C41—H41 | 0.9800 |
O3—C16 | 1.331 (5) | C42—O10 | 1.208 (6) |
C16—O4 | 1.209 (6) | C42—O9 | 1.327 (6) |
C17—C18 | 1.502 (7) | C43—C44 | 1.493 (8) |
C17—H17A | 0.9700 | C43—H43A | 0.9700 |
C17—H17B | 0.9700 | C43—H43B | 0.9700 |
C18—O5 | 1.444 (6) | C44—O11 | 1.444 (7) |
C18—H18A | 0.9700 | C44—H44A | 0.9700 |
C18—H18B | 0.9700 | C44—H44B | 0.9700 |
O5—C19 | 1.329 (7) | O11—C45 | 1.334 (8) |
C19—O6 | 1.181 (7) | O12—C45 | 1.193 (9) |
C19—C20 | 1.517 (8) | C45—C46 | 1.478 (10) |
C20—C21 | 1.464 (9) | C46—C47 | 1.480 (11) |
C20—H20A | 0.9700 | C46—H46A | 0.9700 |
C20—H20B | 0.9700 | C46—H46B | 0.9700 |
C21—C22 | 1.538 (10) | C47—C48 | 1.534 (15) |
C21—H21A | 0.9700 | C47—H47A | 0.9700 |
C21—H21B | 0.9700 | C47—H47B | 0.9700 |
C22—C23 | 1.485 (9) | C48—C49 | 1.506 (9) |
C22—H22A | 0.9700 | C48—H48A | 0.9700 |
C22—H22B | 0.9700 | C48—H48B | 0.9700 |
C23—C24 | 1.538 (9) | C49—C50 | 1.496 (9) |
C23—H23A | 0.9700 | C49—H49A | 0.9700 |
C23—H23B | 0.9700 | C49—H49B | 0.9700 |
C24—C25 | 1.472 (9) | C50—C51 | 1.545 (10) |
C24—H24A | 0.9700 | C50—H50A | 0.9700 |
C24—H24B | 0.9700 | C50—H50B | 0.9700 |
C25—C26 | 1.539 (9) | C51—C52 | 1.517 (11) |
C25—H25A | 0.9700 | C51—H51A | 0.9700 |
C25—H25B | 0.9700 | C51—H51B | 0.9700 |
C26—H26A | 0.9600 | C52—H52A | 0.9600 |
C26—H26B | 0.9600 | C52—H52B | 0.9600 |
C26—H26C | 0.9600 | C52—H52C | 0.9600 |
C2—C1—C6 | 120.7 (5) | C32—C27—C28 | 120.1 (5) |
C2—C1—C16 | 118.1 (5) | C32—C27—C42 | 122.5 (5) |
C6—C1—C16 | 121.2 (5) | C28—C27—C42 | 117.4 (5) |
C2—O1—H1 | 109.5 | C28—O7—H7C | 109.5 |
O1—C2—C1 | 117.2 (4) | O7—C28—C29 | 123.2 (5) |
O1—C2—C3 | 122.3 (6) | O7—C28—C27 | 116.9 (4) |
C1—C2—C3 | 120.5 (6) | C29—C28—C27 | 119.9 (5) |
C4—C3—C2 | 119.3 (6) | C30—C29—C28 | 118.9 (6) |
C4—C3—H3 | 120.3 | C30—C29—H29 | 120.6 |
C2—C3—H3 | 120.3 | C28—C29—H29 | 120.6 |
C3—C4—C5 | 120.9 (6) | C29—C30—C31 | 121.4 (6) |
C3—C4—H4 | 119.5 | C29—C30—H30 | 119.3 |
C5—C4—H4 | 119.5 | C31—C30—H30 | 119.3 |
C4—C5—C6 | 121.2 (6) | C30—C31—C32 | 121.0 (6) |
C4—C5—H5 | 119.4 | C30—C31—H31 | 119.5 |
C6—C5—H5 | 119.4 | C32—C31—H31 | 119.5 |
C1—C6—C5 | 117.3 (6) | C31—C32—C27 | 118.7 (6) |
C1—C6—C7 | 122.1 (5) | C31—C32—C33 | 119.9 (6) |
C5—C6—C7 | 120.6 (6) | C27—C32—C33 | 121.4 (5) |
C8—C7—C6 | 115.9 (5) | C34—C33—C32 | 116.2 (5) |
C8—C7—H7A | 108.3 | C34—C33—H33A | 108.2 |
C6—C7—H7A | 108.3 | C32—C33—H33A | 108.2 |
C8—C7—H7B | 108.3 | C34—C33—H33B | 108.2 |
C6—C7—H7B | 108.3 | C32—C33—H33B | 108.2 |
H7A—C7—H7B | 107.4 | H33A—C33—H33B | 107.4 |
C9—C8—C7 | 127.3 (6) | C35—C34—C33 | 126.5 (6) |
C9—C8—H8 | 116.4 | C35—C34—H34 | 116.7 |
C7—C8—H8 | 116.4 | C33—C34—H34 | 116.7 |
C8—C9—C10 | 127.4 (7) | C34—C35—C36 | 127.9 (7) |
C8—C9—H9 | 116.3 | C34—C35—H35 | 116.1 |
C10—C9—H9 | 116.3 | C36—C35—H35 | 116.1 |
C9—C10—C12 | 115.2 (5) | C35—C36—C37 | 115.1 (5) |
C9—C10—H10A | 108.5 | C35—C36—H36A | 108.5 |
C12—C10—H10A | 108.5 | C37—C36—H36A | 108.5 |
C9—C10—H10B | 108.5 | C35—C36—H36B | 108.5 |
C12—C10—H10B | 108.5 | C37—C36—H36B | 108.5 |
H10A—C10—H10B | 107.5 | H36A—C36—H36B | 107.5 |
C10—C12—C11 | 111.8 (5) | C39—C37—C38 | 112.6 (5) |
C10—C12—C13 | 112.1 (4) | C39—C37—C36 | 111.6 (4) |
C11—C12—C13 | 112.9 (5) | C38—C37—C36 | 112.1 (5) |
C10—C12—H12 | 106.5 | C39—C37—H37 | 106.7 |
C11—C12—H12 | 106.5 | C38—C37—H37 | 106.7 |
C13—C12—H12 | 106.5 | C36—C37—H37 | 106.7 |
C12—C11—H11A | 109.5 | C37—C38—H38A | 109.5 |
C12—C11—H11B | 109.5 | C37—C38—H38B | 109.5 |
H11A—C11—H11B | 109.5 | H38A—C38—H38B | 109.5 |
C12—C11—H11C | 109.5 | C37—C38—H38C | 109.5 |
H11A—C11—H11C | 109.5 | H38A—C38—H38C | 109.5 |
H11B—C11—H11C | 109.5 | H38B—C38—H38C | 109.5 |
O2—C13—C12 | 110.6 (4) | O8—C39—C37 | 108.8 (4) |
O2—C13—C14 | 106.6 (4) | O8—C39—C40 | 107.9 (4) |
C12—C13—C14 | 115.1 (4) | C37—C39—C40 | 115.7 (4) |
O2—C13—H13 | 108.1 | O8—C39—H39 | 108.0 |
C12—C13—H13 | 108.1 | C37—C39—H39 | 108.0 |
C14—C13—H13 | 108.1 | C40—C39—H39 | 108.0 |
C13—O2—H2 | 109.5 | C39—O8—H8A | 109.5 |
C15—C14—C13 | 112.8 (4) | C41—C40—C39 | 113.9 (4) |
C15—C14—H14A | 109.0 | C41—C40—H40A | 108.8 |
C13—C14—H14A | 109.0 | C39—C40—H40A | 108.8 |
C15—C14—H14B | 109.0 | C41—C40—H40B | 108.8 |
C13—C14—H14B | 109.0 | C39—C40—H40B | 108.8 |
H14A—C14—H14B | 107.8 | H40A—C40—H40B | 107.7 |
O3—C15—C17 | 105.5 (3) | O9—C41—C43 | 105.4 (4) |
O3—C15—C14 | 108.9 (3) | O9—C41—C40 | 108.3 (4) |
C17—C15—C14 | 114.6 (4) | C43—C41—C40 | 113.8 (4) |
O3—C15—H15 | 109.2 | O9—C41—H41 | 109.7 |
C17—C15—H15 | 109.2 | C43—C41—H41 | 109.7 |
C14—C15—H15 | 109.2 | C40—C41—H41 | 109.7 |
C16—O3—C15 | 120.1 (3) | O10—C42—O9 | 123.5 (5) |
O4—C16—O3 | 123.1 (5) | O10—C42—C27 | 125.6 (5) |
O4—C16—C1 | 125.9 (4) | O9—C42—C27 | 110.9 (4) |
O3—C16—C1 | 111.0 (4) | C42—O9—C41 | 121.2 (4) |
C18—C17—C15 | 112.3 (4) | C44—C43—C41 | 114.0 (4) |
C18—C17—H17A | 109.2 | C44—C43—H43A | 108.8 |
C15—C17—H17A | 109.2 | C41—C43—H43A | 108.8 |
C18—C17—H17B | 109.2 | C44—C43—H43B | 108.8 |
C15—C17—H17B | 109.2 | C41—C43—H43B | 108.8 |
H17A—C17—H17B | 107.9 | H43A—C43—H43B | 107.6 |
O5—C18—C17 | 106.3 (4) | O11—C44—C43 | 106.6 (4) |
O5—C18—H18A | 110.5 | O11—C44—H44A | 110.4 |
C17—C18—H18A | 110.5 | C43—C44—H44A | 110.4 |
O5—C18—H18B | 110.5 | O11—C44—H44B | 110.4 |
C17—C18—H18B | 110.5 | C43—C44—H44B | 110.4 |
H18A—C18—H18B | 108.7 | H44A—C44—H44B | 108.6 |
C19—O5—C18 | 117.4 (4) | C45—O11—C44 | 117.8 (5) |
O6—C19—O5 | 123.2 (5) | O12—C45—O11 | 123.6 (7) |
O6—C19—C20 | 126.1 (6) | O12—C45—C46 | 124.5 (6) |
O5—C19—C20 | 110.7 (5) | O11—C45—C46 | 111.9 (6) |
C21—C20—C19 | 114.7 (6) | C45—C46—C47 | 114.9 (7) |
C21—C20—H20A | 108.6 | C45—C46—H46A | 108.5 |
C19—C20—H20A | 108.6 | C47—C46—H46A | 108.5 |
C21—C20—H20B | 108.6 | C45—C46—H46B | 108.5 |
C19—C20—H20B | 108.6 | C47—C46—H46B | 108.5 |
H20A—C20—H20B | 107.6 | H46A—C46—H46B | 107.5 |
C20—C21—C22 | 112.3 (7) | C46—C47—C48 | 115.2 (10) |
C20—C21—H21A | 109.1 | C46—C47—H47A | 108.5 |
C22—C21—H21A | 109.1 | C48—C47—H47A | 108.5 |
C20—C21—H21B | 109.1 | C46—C47—H47B | 108.5 |
C22—C21—H21B | 109.1 | C48—C47—H47B | 108.5 |
H21A—C21—H21B | 107.9 | H47A—C47—H47B | 107.5 |
C23—C22—C21 | 113.4 (7) | C49—C48—C47 | 114.0 (10) |
C23—C22—H22A | 108.9 | C49—C48—H48A | 108.8 |
C21—C22—H22A | 108.9 | C47—C48—H48A | 108.8 |
C23—C22—H22B | 108.9 | C49—C48—H48B | 108.8 |
C21—C22—H22B | 108.9 | C47—C48—H48B | 108.8 |
H22A—C22—H22B | 107.7 | H48A—C48—H48B | 107.7 |
C22—C23—C24 | 113.1 (9) | C50—C49—C48 | 121.4 (12) |
C22—C23—H23A | 109.0 | C50—C49—H49A | 107.0 |
C24—C23—H23A | 109.0 | C48—C49—H49A | 107.0 |
C22—C23—H23B | 109.0 | C50—C49—H49B | 107.0 |
C24—C23—H23B | 109.0 | C48—C49—H49B | 107.0 |
H23A—C23—H23B | 107.8 | H49A—C49—H49B | 106.7 |
C25—C24—C23 | 116.1 (11) | C49—C50—C51 | 117.6 (15) |
C25—C24—H24A | 108.3 | C49—C50—H50A | 107.9 |
C23—C24—H24A | 108.3 | C51—C50—H50A | 107.9 |
C25—C24—H24B | 108.3 | C49—C50—H50B | 107.9 |
C23—C24—H24B | 108.3 | C51—C50—H50B | 107.9 |
H24A—C24—H24B | 107.4 | H50A—C50—H50B | 107.2 |
C24—C25—C26 | 105.5 (10) | C52—C51—C50 | 113 (3) |
C24—C25—H25A | 110.6 | C52—C51—H51A | 109.1 |
C26—C25—H25A | 110.6 | C50—C51—H51A | 109.1 |
C24—C25—H25B | 110.6 | C52—C51—H51B | 109.1 |
C26—C25—H25B | 110.6 | C50—C51—H51B | 109.1 |
H25A—C25—H25B | 108.8 | H51A—C51—H51B | 107.8 |
C25—C26—H26A | 109.5 | C51—C52—H52A | 109.5 |
C25—C26—H26B | 109.5 | C51—C52—H52B | 109.5 |
H26A—C26—H26B | 109.5 | H52A—C52—H52B | 109.5 |
C25—C26—H26C | 109.5 | C51—C52—H52C | 109.5 |
H26A—C26—H26C | 109.5 | H52A—C52—H52C | 109.5 |
H26B—C26—H26C | 109.5 | H52B—C52—H52C | 109.5 |
C6—C1—C2—O1 | 174.9 (4) | C32—C27—C28—O7 | 176.7 (4) |
C16—C1—C2—O1 | −3.7 (6) | C42—C27—C28—O7 | −2.4 (6) |
C6—C1—C2—C3 | −4.4 (7) | C32—C27—C28—C29 | −2.9 (7) |
C16—C1—C2—C3 | 177.0 (4) | C42—C27—C28—C29 | 178.0 (4) |
O1—C2—C3—C4 | −176.6 (5) | O7—C28—C29—C30 | −177.8 (5) |
C1—C2—C3—C4 | 2.7 (7) | C27—C28—C29—C30 | 1.8 (7) |
C2—C3—C4—C5 | −0.3 (8) | C28—C29—C30—C31 | 1.1 (8) |
C3—C4—C5—C6 | −0.5 (9) | C29—C30—C31—C32 | −2.9 (9) |
C2—C1—C6—C5 | 3.6 (7) | C30—C31—C32—C27 | 1.7 (8) |
C16—C1—C6—C5 | −177.8 (5) | C30—C31—C32—C33 | −177.6 (6) |
C2—C1—C6—C7 | −177.3 (5) | C28—C27—C32—C31 | 1.2 (7) |
C16—C1—C6—C7 | 1.3 (7) | C42—C27—C32—C31 | −179.8 (5) |
C4—C5—C6—C1 | −1.2 (8) | C28—C27—C32—C33 | −179.5 (5) |
C4—C5—C6—C7 | 179.6 (6) | C42—C27—C32—C33 | −0.5 (8) |
C1—C6—C7—C8 | −58.9 (8) | C31—C32—C33—C34 | 124.4 (6) |
C5—C6—C7—C8 | 120.3 (6) | C27—C32—C33—C34 | −54.8 (8) |
C6—C7—C8—C9 | 140.4 (6) | C32—C33—C34—C35 | 141.9 (7) |
C7—C8—C9—C10 | −177.9 (6) | C33—C34—C35—C36 | −178.7 (6) |
C8—C9—C10—C12 | 124.5 (7) | C34—C35—C36—C37 | 123.0 (7) |
C9—C10—C12—C11 | −170.2 (5) | C35—C36—C37—C39 | −46.5 (7) |
C9—C10—C12—C13 | −42.2 (7) | C35—C36—C37—C38 | −173.8 (5) |
C10—C12—C13—O2 | 172.6 (4) | C38—C37—C39—O8 | −57.6 (6) |
C11—C12—C13—O2 | −60.0 (5) | C36—C37—C39—O8 | 175.3 (4) |
C10—C12—C13—C14 | −66.6 (6) | C38—C37—C39—C40 | 64.1 (6) |
C11—C12—C13—C14 | 60.9 (6) | C36—C37—C39—C40 | −63.0 (6) |
O2—C13—C14—C15 | −77.6 (5) | O8—C39—C40—C41 | −79.3 (5) |
C12—C13—C14—C15 | 159.4 (4) | C37—C39—C40—C41 | 158.5 (5) |
C13—C14—C15—O3 | −97.2 (4) | C39—C40—C41—O9 | −93.9 (5) |
C13—C14—C15—C17 | 144.9 (4) | C39—C40—C41—C43 | 149.3 (4) |
C17—C15—O3—C16 | −139.1 (4) | C32—C27—C42—O10 | −68.6 (7) |
C14—C15—O3—C16 | 97.4 (4) | C28—C27—C42—O10 | 110.5 (6) |
C15—O3—C16—O4 | −0.3 (7) | C32—C27—C42—O9 | 110.1 (5) |
C15—O3—C16—C1 | −179.0 (4) | C28—C27—C42—O9 | −70.8 (5) |
C2—C1—C16—O4 | 112.6 (6) | O10—C42—O9—C41 | −2.9 (7) |
C6—C1—C16—O4 | −66.0 (7) | C27—C42—O9—C41 | 178.3 (4) |
C2—C1—C16—O3 | −68.7 (5) | C43—C41—O9—C42 | −140.6 (4) |
C6—C1—C16—O3 | 112.7 (5) | C40—C41—O9—C42 | 97.2 (5) |
O3—C15—C17—C18 | 68.7 (4) | O9—C41—C43—C44 | 67.2 (5) |
C14—C15—C17—C18 | −171.5 (4) | C40—C41—C43—C44 | −174.3 (4) |
C15—C17—C18—O5 | 165.8 (4) | C41—C43—C44—O11 | 171.9 (4) |
C17—C18—O5—C19 | −166.9 (4) | C43—C44—O11—C45 | −159.6 (5) |
C18—O5—C19—O6 | −1.4 (8) | C44—O11—C45—O12 | 0.0 (9) |
C18—O5—C19—C20 | 179.0 (4) | C44—O11—C45—C46 | 178.6 (5) |
O6—C19—C20—C21 | 14.7 (10) | O12—C45—C46—C47 | 4.9 (10) |
O5—C19—C20—C21 | −165.7 (6) | O11—C45—C46—C47 | −173.7 (7) |
C19—C20—C21—C22 | −176.3 (6) | C45—C46—C47—C48 | −169.5 (8) |
C20—C21—C22—C23 | −174.7 (9) | C46—C47—C48—C49 | −62.3 (15) |
C21—C22—C23—C24 | −171.7 (10) | C47—C48—C49—C50 | −176.1 (14) |
C22—C23—C24—C25 | −50.8 (17) | C48—C49—C50—C51 | −176.8 (18) |
C23—C24—C25—C26 | −164.5 (12) | C49—C50—C51—C52 | −58 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1···O8i | 0.82 | 1.89 | 2.70 (1) | 168 |
O2—H2···O10ii | 0.82 | 1.99 | 2.77 (1) | 160 |
O7—H7C···O2iii | 0.82 | 1.93 | 2.73 (1) | 167 |
O8—H8A···O4iv | 0.82 | 1.89 | 2.69 (1) | 166 |
C11—H11B···O2 | 0.96 | 2.58 | 2.96 (1) | 104 |
C13—H13···O4 | 0.98 | 2.59 | 3.40 (1) | 141 |
C15—H15···O4 | 0.98 | 2.39 | 2.74 (1) | 101 |
C38—H38B···O8 | 0.96 | 2.55 | 2.91 (1) | 102 |
C39—H39···O10 | 0.98 | 2.56 | 3.38 (1) | 142 |
Symmetry codes: (i) −x, y−1/2, −z; (ii) x, y−1, z; (iii) −x+1, y+1/2, −z; (iv) x, y+1, z. |
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