Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806030923/hb2111sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806030923/hb2111Isup2.hkl |
CCDC reference: 621328
Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXL97.
C27H24O6 | F(000) = 1872 |
Mr = 444.46 | Dx = 1.319 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -C 2yc | Cell parameters from 3992 reflections |
a = 14.556 (5) Å | θ = 1.5–25.6° |
b = 11.153 (5) Å | µ = 0.09 mm−1 |
c = 27.617 (5) Å | T = 293 K |
β = 93.514 (5)° | Block, yellow |
V = 4475 (3) Å3 | 0.32 × 0.25 × 0.23 mm |
Z = 8 |
Bruker APEX CCD diffractometer | 4127 independent reflections |
Radiation source: fine-focus sealed tube | 2992 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
ω scans | θmax = 25.6°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −16→17 |
Tmin = 0.941, Tmax = 0.965 | k = −12→13 |
10534 measured reflections | l = −16→33 |
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)] = 0.045 | Hydrogen site location: difmap and geom |
wR(F2) = 0.120 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.057P)2 + 1.3961P] where P = (Fo2 + 2Fc2)/3 |
4127 reflections | (Δ/σ)max < 0.001 |
298 parameters | Δρmax = 0.17 e Å−3 |
0 restraints | Δρmin = −0.18 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. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.38154 (12) | 0.38961 (15) | 0.71667 (6) | 0.0468 (4) | |
C2 | 0.38285 (12) | 0.35409 (15) | 0.66712 (6) | 0.0481 (4) | |
C3 | 0.38189 (11) | 0.23514 (15) | 0.65370 (6) | 0.0446 (4) | |
C4 | 0.37529 (11) | 0.14619 (15) | 0.69028 (6) | 0.0442 (4) | |
C5 | 0.37489 (12) | 0.18133 (15) | 0.74002 (6) | 0.0469 (4) | |
C6 | 0.37864 (12) | 0.30336 (16) | 0.75167 (6) | 0.0493 (4) | |
H6 | 0.3792 | 0.3263 | 0.7841 | 0.059* | |
C7 | 0.36802 (15) | 0.09329 (17) | 0.77625 (7) | 0.0617 (5) | |
H7 | 0.3683 | 0.1164 | 0.8086 | 0.074* | |
C8 | 0.36110 (17) | −0.02415 (18) | 0.76463 (8) | 0.0722 (6) | |
H8 | 0.3572 | −0.0813 | 0.7889 | 0.087* | |
C9 | 0.35981 (16) | −0.05971 (18) | 0.71600 (7) | 0.0675 (6) | |
H9 | 0.3540 | −0.1406 | 0.7082 | 0.081* | |
C10 | 0.36689 (13) | 0.02239 (16) | 0.68009 (7) | 0.0530 (5) | |
H10 | 0.3662 | −0.0035 | 0.6481 | 0.064* | |
C11 | 0.52361 (12) | −0.06468 (15) | 0.55671 (6) | 0.0460 (4) | |
C12 | 0.44924 (12) | 0.01275 (16) | 0.56705 (6) | 0.0459 (4) | |
C13 | 0.46479 (12) | 0.12565 (15) | 0.58650 (6) | 0.0447 (4) | |
C14 | 0.55678 (12) | 0.16837 (15) | 0.59260 (6) | 0.0449 (4) | |
C15 | 0.63124 (12) | 0.09202 (16) | 0.58178 (6) | 0.0474 (4) | |
C16 | 0.61210 (12) | −0.02430 (16) | 0.56457 (6) | 0.0495 (4) | |
H16 | 0.6607 | −0.0751 | 0.5584 | 0.059* | |
C17 | 0.72260 (13) | 0.13422 (18) | 0.58874 (7) | 0.0598 (5) | |
H17 | 0.7710 | 0.0841 | 0.5816 | 0.072* | |
C18 | 0.74100 (15) | 0.24610 (19) | 0.60561 (7) | 0.0651 (6) | |
H18 | 0.8015 | 0.2719 | 0.6108 | 0.078* | |
C19 | 0.66825 (15) | 0.32242 (18) | 0.61510 (7) | 0.0622 (5) | |
H19 | 0.6809 | 0.3999 | 0.6260 | 0.075* | |
C20 | 0.57916 (14) | 0.28571 (16) | 0.60877 (6) | 0.0526 (5) | |
H20 | 0.5321 | 0.3388 | 0.6152 | 0.063* | |
C21 | 0.38375 (12) | 0.20168 (16) | 0.60024 (6) | 0.0504 (4) | |
H21A | 0.3275 | 0.1587 | 0.5909 | 0.060* | |
H21B | 0.3835 | 0.2751 | 0.5814 | 0.060* | |
C22 | 0.38360 (13) | 0.51799 (17) | 0.72944 (7) | 0.0536 (5) | |
C23 | 0.50389 (13) | −0.18740 (17) | 0.53912 (6) | 0.0507 (5) | |
C24 | 0.56345 (14) | −0.37472 (17) | 0.51692 (8) | 0.0626 (5) | |
H24B | 0.5282 | −0.3769 | 0.4860 | 0.075* | |
H24A | 0.5293 | −0.4175 | 0.5406 | 0.075* | |
C25 | 0.65491 (16) | −0.4314 (2) | 0.51248 (9) | 0.0791 (7) | |
H25A | 0.6468 | −0.5132 | 0.5023 | 0.119* | |
H25C | 0.6890 | −0.4291 | 0.5433 | 0.119* | |
H25B | 0.6880 | −0.3884 | 0.4890 | 0.119* | |
C26 | 0.38370 (16) | 0.66261 (17) | 0.79214 (8) | 0.0641 (6) | |
H26B | 0.3270 | 0.7000 | 0.7794 | 0.077* | |
H26A | 0.4352 | 0.7063 | 0.7801 | 0.077* | |
C27 | 0.3888 (2) | 0.6643 (2) | 0.84605 (8) | 0.0897 (8) | |
H27B | 0.3870 | 0.7458 | 0.8572 | 0.134* | |
H27C | 0.4452 | 0.6275 | 0.8582 | 0.134* | |
H27A | 0.3376 | 0.6209 | 0.8576 | 0.134* | |
O1 | 0.57884 (9) | −0.25152 (11) | 0.53229 (5) | 0.0584 (4) | |
O2 | 0.42687 (10) | −0.22808 (13) | 0.53200 (5) | 0.0686 (4) | |
O3 | 0.36095 (8) | −0.02480 (12) | 0.55892 (4) | 0.0594 (4) | |
H3 | 0.3605 | −0.0926 | 0.5474 | 0.089* | |
O4 | 0.38653 (10) | 0.53785 (11) | 0.77707 (5) | 0.0624 (4) | |
O5 | 0.38285 (10) | 0.59919 (12) | 0.69997 (5) | 0.0693 (4) | |
O6 | 0.38642 (10) | 0.43933 (11) | 0.63172 (4) | 0.0678 (4) | |
H4 | 0.3867 | 0.5062 | 0.6441 | 0.102* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0510 (10) | 0.0409 (10) | 0.0485 (10) | 0.0059 (8) | 0.0035 (8) | −0.0032 (8) |
C2 | 0.0535 (11) | 0.0427 (10) | 0.0483 (10) | 0.0086 (8) | 0.0040 (8) | 0.0045 (8) |
C3 | 0.0439 (10) | 0.0442 (10) | 0.0458 (10) | 0.0059 (8) | 0.0026 (7) | −0.0027 (8) |
C4 | 0.0424 (9) | 0.0425 (10) | 0.0479 (10) | 0.0035 (8) | 0.0040 (7) | −0.0035 (8) |
C5 | 0.0527 (10) | 0.0419 (10) | 0.0464 (10) | 0.0003 (8) | 0.0046 (8) | −0.0021 (8) |
C6 | 0.0590 (11) | 0.0462 (11) | 0.0430 (10) | 0.0013 (8) | 0.0044 (8) | −0.0056 (8) |
C7 | 0.0890 (15) | 0.0498 (12) | 0.0467 (11) | −0.0028 (10) | 0.0081 (10) | −0.0002 (9) |
C8 | 0.1118 (19) | 0.0467 (12) | 0.0594 (13) | −0.0079 (12) | 0.0155 (12) | 0.0050 (10) |
C9 | 0.0962 (16) | 0.0411 (11) | 0.0665 (14) | −0.0085 (11) | 0.0156 (11) | −0.0067 (10) |
C10 | 0.0641 (12) | 0.0449 (11) | 0.0509 (11) | −0.0035 (9) | 0.0107 (9) | −0.0074 (8) |
C11 | 0.0539 (11) | 0.0470 (10) | 0.0372 (9) | 0.0032 (8) | 0.0044 (7) | −0.0042 (8) |
C12 | 0.0468 (10) | 0.0551 (11) | 0.0357 (9) | 0.0010 (8) | 0.0013 (7) | −0.0026 (8) |
C13 | 0.0541 (11) | 0.0451 (10) | 0.0349 (9) | 0.0058 (8) | 0.0040 (7) | 0.0009 (7) |
C14 | 0.0565 (11) | 0.0447 (10) | 0.0338 (9) | 0.0015 (8) | 0.0044 (7) | 0.0025 (7) |
C15 | 0.0511 (11) | 0.0496 (11) | 0.0418 (10) | 0.0000 (8) | 0.0060 (8) | −0.0007 (8) |
C16 | 0.0504 (11) | 0.0521 (11) | 0.0466 (10) | 0.0071 (8) | 0.0085 (8) | −0.0028 (8) |
C17 | 0.0535 (12) | 0.0618 (13) | 0.0647 (13) | 0.0003 (10) | 0.0087 (9) | −0.0024 (10) |
C18 | 0.0587 (12) | 0.0630 (14) | 0.0741 (14) | −0.0126 (10) | 0.0090 (10) | −0.0021 (11) |
C19 | 0.0741 (14) | 0.0481 (12) | 0.0652 (13) | −0.0112 (10) | 0.0110 (10) | 0.0009 (9) |
C20 | 0.0652 (13) | 0.0458 (11) | 0.0473 (11) | 0.0018 (9) | 0.0080 (9) | 0.0024 (8) |
C21 | 0.0566 (11) | 0.0517 (11) | 0.0427 (10) | 0.0077 (9) | 0.0015 (8) | −0.0013 (8) |
C22 | 0.0586 (12) | 0.0457 (11) | 0.0568 (12) | 0.0046 (9) | 0.0048 (9) | −0.0022 (9) |
C23 | 0.0546 (12) | 0.0547 (12) | 0.0429 (10) | 0.0046 (9) | 0.0047 (8) | −0.0072 (8) |
C24 | 0.0736 (14) | 0.0484 (12) | 0.0656 (13) | 0.0046 (10) | 0.0014 (10) | −0.0151 (9) |
C25 | 0.0818 (16) | 0.0659 (14) | 0.0888 (17) | 0.0210 (12) | −0.0012 (12) | −0.0135 (12) |
C26 | 0.0854 (15) | 0.0380 (11) | 0.0691 (14) | 0.0017 (10) | 0.0067 (11) | −0.0125 (9) |
C27 | 0.141 (2) | 0.0610 (14) | 0.0673 (15) | 0.0048 (15) | 0.0068 (14) | −0.0179 (12) |
O1 | 0.0593 (8) | 0.0491 (8) | 0.0667 (9) | 0.0061 (6) | 0.0032 (6) | −0.0126 (6) |
O2 | 0.0566 (9) | 0.0644 (9) | 0.0850 (10) | −0.0043 (7) | 0.0053 (7) | −0.0248 (7) |
O3 | 0.0510 (8) | 0.0621 (9) | 0.0645 (9) | 0.0012 (6) | 0.0001 (6) | −0.0181 (6) |
O4 | 0.0921 (10) | 0.0400 (7) | 0.0551 (8) | 0.0023 (7) | 0.0041 (7) | −0.0083 (6) |
O5 | 0.1023 (11) | 0.0420 (8) | 0.0636 (9) | 0.0064 (7) | 0.0056 (7) | 0.0022 (7) |
O6 | 0.1074 (11) | 0.0439 (8) | 0.0523 (8) | 0.0165 (7) | 0.0079 (7) | 0.0062 (6) |
C1—C6 | 1.366 (2) | C16—H16 | 0.9300 |
C1—C2 | 1.426 (2) | C17—C18 | 1.353 (3) |
C1—C22 | 1.474 (3) | C17—H17 | 0.9300 |
C2—O6 | 1.367 (2) | C18—C19 | 1.396 (3) |
C2—C3 | 1.377 (2) | C18—H18 | 0.9300 |
C3—C4 | 1.423 (2) | C19—C20 | 1.361 (3) |
C3—C21 | 1.525 (2) | C19—H19 | 0.9300 |
C4—C10 | 1.413 (2) | C20—H20 | 0.9300 |
C4—C5 | 1.429 (2) | C21—H21A | 0.9700 |
C5—C6 | 1.399 (2) | C21—H21B | 0.9700 |
C5—C7 | 1.410 (3) | C22—O5 | 1.217 (2) |
C6—H6 | 0.9300 | C22—O4 | 1.332 (2) |
C7—C8 | 1.351 (3) | C23—O2 | 1.214 (2) |
C7—H7 | 0.9300 | C23—O1 | 1.328 (2) |
C8—C9 | 1.399 (3) | C24—O1 | 1.451 (2) |
C8—H8 | 0.9300 | C24—C25 | 1.486 (3) |
C9—C10 | 1.358 (3) | C24—H24B | 0.9700 |
C9—H9 | 0.9300 | C24—H24A | 0.9700 |
C10—H10 | 0.9300 | C25—H25A | 0.9600 |
C11—C16 | 1.369 (2) | C25—H25C | 0.9600 |
C11—C12 | 1.427 (2) | C25—H25B | 0.9600 |
C11—C23 | 1.475 (3) | C26—O4 | 1.454 (2) |
C12—O3 | 1.357 (2) | C26—C27 | 1.486 (3) |
C12—C13 | 1.382 (2) | C26—H26B | 0.9700 |
C13—C14 | 1.422 (2) | C26—H26A | 0.9700 |
C13—C21 | 1.520 (2) | C27—H27B | 0.9600 |
C14—C20 | 1.414 (2) | C27—H27C | 0.9600 |
C14—C15 | 1.424 (2) | C27—H27A | 0.9600 |
C15—C16 | 1.404 (3) | O3—H3 | 0.8200 |
C15—C17 | 1.413 (3) | O6—H4 | 0.8200 |
C6—C1—C2 | 119.09 (16) | C15—C17—H17 | 119.4 |
C6—C1—C22 | 121.05 (17) | C17—C18—C19 | 119.38 (19) |
C2—C1—C22 | 119.87 (16) | C17—C18—H18 | 120.3 |
O6—C2—C3 | 118.53 (16) | C19—C18—H18 | 120.3 |
O6—C2—C1 | 119.76 (16) | C20—C19—C18 | 121.35 (19) |
C3—C2—C1 | 121.70 (16) | C20—C19—H19 | 119.3 |
C2—C3—C4 | 118.71 (16) | C18—C19—H19 | 119.3 |
C2—C3—C21 | 119.73 (15) | C19—C20—C14 | 121.21 (18) |
C4—C3—C21 | 121.51 (15) | C19—C20—H20 | 119.4 |
C10—C4—C3 | 123.26 (16) | C14—C20—H20 | 119.4 |
C10—C4—C5 | 117.01 (16) | C13—C21—C3 | 116.01 (14) |
C3—C4—C5 | 119.71 (16) | C13—C21—H21A | 108.3 |
C6—C5—C7 | 121.18 (17) | C3—C21—H21A | 108.3 |
C6—C5—C4 | 119.05 (16) | C13—C21—H21B | 108.3 |
C7—C5—C4 | 119.74 (16) | C3—C21—H21B | 108.3 |
C1—C6—C5 | 121.66 (17) | H21A—C21—H21B | 107.4 |
C1—C6—H6 | 119.2 | O5—C22—O4 | 122.35 (17) |
C5—C6—H6 | 119.2 | O5—C22—C1 | 124.29 (18) |
C8—C7—C5 | 120.94 (18) | O4—C22—C1 | 113.36 (16) |
C8—C7—H7 | 119.5 | O2—C23—O1 | 122.30 (17) |
C5—C7—H7 | 119.5 | O2—C23—C11 | 124.01 (17) |
C7—C8—C9 | 119.95 (19) | O1—C23—C11 | 113.68 (16) |
C7—C8—H8 | 120.0 | O1—C24—C25 | 107.69 (17) |
C9—C8—H8 | 120.0 | O1—C24—H24B | 110.2 |
C10—C9—C8 | 120.83 (19) | C25—C24—H24B | 110.2 |
C10—C9—H9 | 119.6 | O1—C24—H24A | 110.2 |
C8—C9—H9 | 119.6 | C25—C24—H24A | 110.2 |
C9—C10—C4 | 121.52 (17) | H24B—C24—H24A | 108.5 |
C9—C10—H10 | 119.2 | C24—C25—H25A | 109.5 |
C4—C10—H10 | 119.2 | C24—C25—H25C | 109.5 |
C16—C11—C12 | 119.13 (16) | H25A—C25—H25C | 109.5 |
C16—C11—C23 | 121.32 (16) | C24—C25—H25B | 109.5 |
C12—C11—C23 | 119.52 (16) | H25A—C25—H25B | 109.5 |
O3—C12—C13 | 118.44 (16) | H25C—C25—H25B | 109.5 |
O3—C12—C11 | 120.16 (16) | O4—C26—C27 | 107.37 (17) |
C13—C12—C11 | 121.39 (16) | O4—C26—H26B | 110.2 |
C12—C13—C14 | 118.82 (15) | C27—C26—H26B | 110.2 |
C12—C13—C21 | 119.62 (16) | O4—C26—H26A | 110.2 |
C14—C13—C21 | 121.56 (16) | C27—C26—H26A | 110.2 |
C20—C14—C13 | 123.00 (16) | H26B—C26—H26A | 108.5 |
C20—C14—C15 | 117.12 (17) | C26—C27—H27B | 109.5 |
C13—C14—C15 | 119.88 (16) | C26—C27—H27C | 109.5 |
C16—C15—C17 | 121.31 (17) | H27B—C27—H27C | 109.5 |
C16—C15—C14 | 119.06 (16) | C26—C27—H27A | 109.5 |
C17—C15—C14 | 119.63 (17) | H27B—C27—H27A | 109.5 |
C11—C16—C15 | 121.54 (16) | H27C—C27—H27A | 109.5 |
C11—C16—H16 | 119.2 | C23—O1—C24 | 115.98 (15) |
C15—C16—H16 | 119.2 | C12—O3—H3 | 109.5 |
C18—C17—C15 | 121.26 (19) | C22—O4—C26 | 116.24 (15) |
C18—C17—H17 | 119.4 | C2—O6—H4 | 109.5 |
C6—C1—C2—O6 | −179.52 (16) | C21—C13—C14—C20 | −4.0 (2) |
C22—C1—C2—O6 | 0.3 (2) | C12—C13—C14—C15 | −4.2 (2) |
C6—C1—C2—C3 | −0.4 (3) | C21—C13—C14—C15 | 176.58 (15) |
C22—C1—C2—C3 | 179.37 (16) | C20—C14—C15—C16 | −178.58 (15) |
O6—C2—C3—C4 | −178.07 (15) | C13—C14—C15—C16 | 0.8 (2) |
C1—C2—C3—C4 | 2.8 (3) | C20—C14—C15—C17 | 1.7 (2) |
O6—C2—C3—C21 | −0.7 (2) | C13—C14—C15—C17 | −178.86 (15) |
C1—C2—C3—C21 | −179.75 (15) | C12—C11—C16—C15 | −1.1 (3) |
C2—C3—C4—C10 | 175.15 (17) | C23—C11—C16—C15 | −179.35 (16) |
C21—C3—C4—C10 | −2.2 (3) | C17—C15—C16—C11 | −178.47 (16) |
C2—C3—C4—C5 | −3.4 (2) | C14—C15—C16—C11 | 1.8 (3) |
C21—C3—C4—C5 | 179.24 (15) | C16—C15—C17—C18 | −179.59 (19) |
C10—C4—C5—C6 | −177.01 (16) | C14—C15—C17—C18 | 0.1 (3) |
C3—C4—C5—C6 | 1.6 (2) | C15—C17—C18—C19 | −1.7 (3) |
C10—C4—C5—C7 | 1.1 (2) | C17—C18—C19—C20 | 1.5 (3) |
C3—C4—C5—C7 | 179.78 (17) | C18—C19—C20—C14 | 0.4 (3) |
C2—C1—C6—C5 | −1.4 (3) | C13—C14—C20—C19 | 178.63 (16) |
C22—C1—C6—C5 | 178.76 (16) | C15—C14—C20—C19 | −2.0 (2) |
C7—C5—C6—C1 | −177.31 (18) | C12—C13—C21—C3 | 118.31 (18) |
C4—C5—C6—C1 | 0.8 (3) | C14—C13—C21—C3 | −62.5 (2) |
C6—C5—C7—C8 | 177.6 (2) | C2—C3—C21—C13 | 120.15 (18) |
C4—C5—C7—C8 | −0.5 (3) | C4—C3—C21—C13 | −62.5 (2) |
C5—C7—C8—C9 | −0.6 (3) | C6—C1—C22—O5 | −177.22 (19) |
C7—C8—C9—C10 | 1.0 (3) | C2—C1—C22—O5 | 3.0 (3) |
C8—C9—C10—C4 | −0.3 (3) | C6—C1—C22—O4 | 2.8 (2) |
C3—C4—C10—C9 | −179.31 (18) | C2—C1—C22—O4 | −176.96 (15) |
C5—C4—C10—C9 | −0.7 (3) | C16—C11—C23—O2 | 179.25 (18) |
C16—C11—C12—O3 | 179.12 (15) | C12—C11—C23—O2 | 1.0 (3) |
C23—C11—C12—O3 | −2.6 (2) | C16—C11—C23—O1 | 0.3 (2) |
C16—C11—C12—C13 | −2.5 (2) | C12—C11—C23—O1 | −178.01 (14) |
C23—C11—C12—C13 | 175.83 (16) | O2—C23—O1—C24 | −1.5 (3) |
O3—C12—C13—C14 | −176.50 (14) | C11—C23—O1—C24 | 177.52 (15) |
C11—C12—C13—C14 | 5.1 (2) | C25—C24—O1—C23 | −178.70 (16) |
O3—C12—C13—C21 | 2.7 (2) | O5—C22—O4—C26 | 3.3 (3) |
C11—C12—C13—C21 | −175.72 (15) | C1—C22—O4—C26 | −176.80 (16) |
C12—C13—C14—C20 | 175.16 (16) | C27—C26—O4—C22 | −179.32 (17) |
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3···O2 | 0.82 | 1.86 | 2.589 (2) | 148 |
O6—H4···O5 | 0.82 | 1.86 | 2.597 (2) | 148 |