The structure of the title compound, C26H38O6, is described. Two molecules of the title compound are related by a twofold non-crystallographic symmetry operation. There is an extensive hydrogen-bonding network, as well as van der Waals interactions between alkyl groups.
Supporting information
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).
2-[(7
R,9S,10
R,12E)-4,9-Dihydroxy-10-methyl-5-oxo-7,8,9,10,11,14-hexahydro-5
H- 6-oxa-benzocyclododecen-7-yl]ethyl octanoate
top
Crystal data top
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 |
Data collection top
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 top
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 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | 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* | |
Atomic displacement parameters (Å2) top | 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) |
Geometric parameters (Å, º) top
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) |
Hydrogen-bond geometry (Å, º) top
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. |