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The title compound, [Nd
2(C
9H
7O
3)
6], crystallizes from an anhydrous alcoholic mixture of neodymium perchlorate, 2,6-diformyl-4-methylphenol and sodium hydroxide. The structure consists of discrete dinuclear molecules with Nd
III ions in eightfold coordination environments. The complete molecule is generated from the asymmetric unit by a crystallographic center of symmetry. Intramolecular and intermolecular π–π stacking and C—H
O interactions help to stabilize the crystal packing.
Supporting information
CCDC reference: 274401
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.008 Å
- R factor = 0.040
- wR factor = 0.094
- Data-to-parameter ratio = 12.4
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1
PLAT301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc.
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
2 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
1 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: COLLECT (Nonius, 2003); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL and PLATON (Spek, 2003); software used to prepare material for publication: SHELXTL.
Bis(µ-2,6-diformyl-4-methylphenolato)bis[bis(2,6-diformyl-4-
methylphenolato)neodymium(III)]
top
Crystal data top
[Nd2(C9H7O3)6] | F(000) = 2520 |
Mr = 1267.36 | Dx = 1.715 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 4265 reflections |
a = 21.1211 (6) Å | θ = 2.6–25.0° |
b = 15.0486 (4) Å | µ = 2.17 mm−1 |
c = 15.5611 (5) Å | T = 150 K |
β = 97.181 (1)° | Cut needle, yellow |
V = 4907.2 (2) Å3 | 0.08 × 0.05 × 0.04 mm |
Z = 4 | |
Data collection top
Nonius KappaCCD diffractometer | 4319 independent reflections |
Radiation source: fine-focus sealed tube | 3340 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.061 |
Detector resolution: 9 pixels mm-1 | θmax = 25.0°, θmin = 2.6° |
φ scans, and ω scans with κ offsets | h = −25→25 |
Absorption correction: multi-scan (DENZO-SMN; Otwinowski & Minor, 1997) | k = −17→17 |
Tmin = 0.846, Tmax = 0.918 | l = −18→18 |
14613 measured reflections | |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.040 | H-atom parameters constrained |
wR(F2) = 0.094 | w = 1/[σ2(Fo2) + 5.4862P] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max = 0.002 |
4319 reflections | Δρmax = 0.87 e Å−3 |
348 parameters | Δρmin = −0.68 e Å−3 |
1 restraint | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00056 (10) |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Nd1 | 0.092127 (13) | 0.470968 (18) | 0.041908 (17) | 0.03144 (14) | |
O1 | 0.0801 (2) | 0.5464 (3) | 0.1829 (2) | 0.0602 (13) | |
O2 | 0.00945 (16) | 0.5873 (2) | 0.0250 (2) | 0.0323 (8) | |
O3 | −0.04991 (17) | 0.6585 (3) | −0.1289 (2) | 0.0388 (9) | |
O4 | 0.08639 (18) | 0.5078 (2) | −0.1148 (2) | 0.0399 (9) | |
O5 | 0.15521 (17) | 0.5925 (2) | 0.0266 (2) | 0.0379 (9) | |
O6 | 0.2129 (3) | 0.8250 (4) | 0.1363 (3) | 0.059 (2) | 0.794 (14) |
O6A | 0.1920 (11) | 0.7074 (15) | 0.1600 (12) | 0.073 (10) | 0.206 (14) |
O7 | 0.18298 (18) | 0.4292 (3) | 0.1496 (2) | 0.0450 (10) | |
O8 | 0.13778 (17) | 0.3454 (2) | −0.0069 (2) | 0.0361 (8) | |
O9 | 0.1254 (3) | 0.1221 (3) | −0.1477 (3) | 0.0722 (14) | |
C1 | 0.0174 (2) | 0.6699 (3) | 0.0501 (3) | 0.0304 (11) | |
C2 | 0.0443 (3) | 0.6912 (3) | 0.1353 (3) | 0.0349 (12) | |
C3 | 0.0523 (3) | 0.7807 (4) | 0.1611 (4) | 0.0433 (14) | |
H3A | 0.0684 | 0.7936 | 0.2195 | 0.052* | |
C4 | 0.0375 (3) | 0.8505 (4) | 0.1038 (4) | 0.0465 (15) | |
C5 | 0.0122 (3) | 0.8285 (4) | 0.0217 (4) | 0.0432 (14) | |
H5A | 0.0022 | 0.8755 | −0.0185 | 0.052* | |
C6 | 0.0001 (3) | 0.7419 (3) | −0.0075 (3) | 0.0344 (12) | |
C7 | 0.0657 (3) | 0.6219 (4) | 0.1984 (4) | 0.0470 (15) | |
H7A | 0.0686 | 0.6380 | 0.2578 | 0.056* | |
C8 | −0.0270 (3) | 0.7277 (4) | −0.0960 (3) | 0.0367 (13) | |
H8A | −0.0273 | 0.7775 | −0.1334 | 0.044* | |
C9 | 0.0485 (4) | 0.9458 (4) | 0.1342 (5) | 0.071 (2) | |
H9A | 0.0718 | 0.9780 | 0.0933 | 0.106* | |
H9B | 0.0735 | 0.9462 | 0.1917 | 0.106* | |
H9C | 0.0073 | 0.9748 | 0.1373 | 0.106* | |
C10 | 0.1506 (3) | 0.6618 (4) | −0.0226 (4) | 0.0358 (12) | |
C11 | 0.1231 (3) | 0.6577 (3) | −0.1121 (3) | 0.0352 (12) | |
C12 | 0.1209 (3) | 0.7347 (4) | −0.1642 (4) | 0.0438 (14) | |
H12A | 0.1045 | 0.7301 | −0.2237 | 0.053* | |
C13 | 0.1417 (3) | 0.8168 (4) | −0.1316 (4) | 0.0493 (15) | |
C14 | 0.1663 (3) | 0.8204 (4) | −0.0447 (4) | 0.0485 (15) | |
H14A | 0.1805 | 0.8761 | −0.0208 | 0.058* | |
C15 | 0.1712 (3) | 0.7466 (4) | 0.0091 (3) | 0.0363 (13) | |
C16 | 0.0962 (3) | 0.5781 (4) | −0.1510 (3) | 0.0370 (12) | |
H16A | 0.0846 | 0.5796 | −0.2119 | 0.044* | |
C17 | 0.1980 (3) | 0.7562 (5) | 0.1005 (4) | 0.0494 (15) | |
H17A | 0.2040 | 0.7034 | 0.1341 | 0.059* | 0.794 (14) |
H17B | 0.2233 | 0.8076 | 0.1143 | 0.059* | 0.206 (14) |
C18 | 0.1364 (4) | 0.8983 (5) | −0.1877 (5) | 0.076 (2) | |
H18A | 0.1779 | 0.9283 | −0.1832 | 0.115* | |
H18B | 0.1046 | 0.9387 | −0.1685 | 0.115* | |
H18C | 0.1233 | 0.8811 | −0.2481 | 0.115* | |
C19 | 0.1657 (2) | 0.2756 (3) | 0.0297 (3) | 0.0342 (12) | |
C20 | 0.2014 (3) | 0.2774 (4) | 0.1139 (4) | 0.0377 (13) | |
C21 | 0.2311 (3) | 0.1998 (4) | 0.1500 (4) | 0.0464 (14) | |
H21A | 0.2550 | 0.2029 | 0.2058 | 0.056* | |
C22 | 0.2266 (3) | 0.1187 (4) | 0.1069 (4) | 0.0442 (14) | |
C23 | 0.1926 (3) | 0.1178 (4) | 0.0248 (4) | 0.0450 (14) | |
H23A | 0.1894 | 0.0632 | −0.0062 | 0.054* | |
C24 | 0.1630 (3) | 0.1925 (4) | −0.0148 (4) | 0.0383 (13) | |
C25 | 0.2099 (3) | 0.3571 (4) | 0.1647 (4) | 0.0442 (14) | |
H25A | 0.2396 | 0.3540 | 0.2158 | 0.053* | |
C26 | 0.1296 (3) | 0.1873 (4) | −0.1023 (4) | 0.0487 (15) | |
H26A | 0.1092 | 0.2398 | −0.1256 | 0.058* | |
C27 | 0.2578 (4) | 0.0366 (4) | 0.1475 (5) | 0.0643 (19) | |
H27A | 0.2925 | 0.0536 | 0.1923 | 0.096* | |
H27B | 0.2751 | 0.0011 | 0.1031 | 0.096* | |
H27C | 0.2262 | 0.0014 | 0.1737 | 0.096* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Nd1 | 0.0402 (2) | 0.02627 (19) | 0.02574 (19) | 0.00370 (13) | −0.00419 (11) | 0.00087 (12) |
O1 | 0.103 (4) | 0.047 (3) | 0.027 (2) | 0.028 (2) | −0.005 (2) | −0.0025 (18) |
O2 | 0.042 (2) | 0.0226 (18) | 0.0303 (18) | 0.0041 (16) | −0.0036 (15) | 0.0000 (15) |
O3 | 0.043 (2) | 0.041 (2) | 0.031 (2) | 0.0000 (18) | −0.0029 (16) | 0.0053 (17) |
O4 | 0.056 (2) | 0.034 (2) | 0.0283 (19) | −0.0004 (18) | 0.0007 (17) | −0.0007 (16) |
O5 | 0.047 (2) | 0.033 (2) | 0.0306 (19) | −0.0002 (17) | −0.0066 (16) | 0.0047 (16) |
O6 | 0.079 (4) | 0.045 (4) | 0.049 (4) | −0.013 (3) | −0.008 (3) | −0.016 (3) |
O6A | 0.063 (16) | 0.09 (2) | 0.062 (17) | −0.010 (13) | −0.007 (12) | 0.010 (14) |
O7 | 0.047 (2) | 0.040 (2) | 0.042 (2) | 0.0078 (19) | −0.0152 (18) | 0.0003 (18) |
O8 | 0.043 (2) | 0.0297 (19) | 0.034 (2) | 0.0079 (17) | −0.0011 (16) | 0.0062 (16) |
O9 | 0.106 (4) | 0.047 (3) | 0.058 (3) | 0.020 (3) | −0.016 (3) | −0.017 (2) |
C1 | 0.032 (3) | 0.029 (3) | 0.030 (3) | 0.000 (2) | 0.000 (2) | −0.002 (2) |
C2 | 0.044 (3) | 0.030 (3) | 0.029 (3) | 0.007 (2) | −0.005 (2) | −0.004 (2) |
C3 | 0.058 (4) | 0.036 (3) | 0.033 (3) | 0.004 (3) | −0.005 (3) | −0.010 (2) |
C4 | 0.056 (4) | 0.024 (3) | 0.057 (4) | 0.000 (3) | −0.001 (3) | −0.007 (3) |
C5 | 0.049 (3) | 0.026 (3) | 0.052 (4) | 0.004 (3) | −0.004 (3) | 0.006 (3) |
C6 | 0.039 (3) | 0.029 (3) | 0.035 (3) | −0.002 (2) | 0.002 (2) | 0.000 (2) |
C7 | 0.065 (4) | 0.043 (4) | 0.030 (3) | 0.001 (3) | −0.004 (3) | −0.003 (3) |
C8 | 0.040 (3) | 0.034 (3) | 0.036 (3) | 0.001 (3) | 0.003 (2) | 0.008 (2) |
C9 | 0.105 (6) | 0.032 (3) | 0.069 (5) | −0.002 (4) | −0.018 (4) | −0.015 (3) |
C10 | 0.037 (3) | 0.034 (3) | 0.038 (3) | 0.003 (2) | 0.007 (2) | 0.001 (2) |
C11 | 0.041 (3) | 0.035 (3) | 0.029 (3) | 0.004 (3) | 0.006 (2) | 0.001 (2) |
C12 | 0.063 (4) | 0.037 (3) | 0.031 (3) | 0.008 (3) | 0.004 (3) | 0.004 (2) |
C13 | 0.077 (4) | 0.031 (3) | 0.039 (3) | 0.003 (3) | 0.009 (3) | 0.003 (3) |
C14 | 0.064 (4) | 0.030 (3) | 0.052 (4) | −0.001 (3) | 0.009 (3) | −0.006 (3) |
C15 | 0.041 (3) | 0.034 (3) | 0.032 (3) | −0.005 (2) | 0.001 (2) | −0.002 (2) |
C16 | 0.046 (3) | 0.037 (3) | 0.025 (3) | 0.003 (3) | −0.002 (2) | −0.005 (2) |
C17 | 0.050 (4) | 0.053 (4) | 0.044 (4) | −0.012 (3) | −0.001 (3) | −0.003 (3) |
C17A | 0.050 (4) | 0.053 (4) | 0.044 (4) | −0.012 (3) | −0.001 (3) | −0.003 (3) |
C18 | 0.126 (7) | 0.049 (4) | 0.055 (4) | 0.005 (4) | 0.018 (4) | 0.018 (3) |
C19 | 0.034 (3) | 0.032 (3) | 0.037 (3) | 0.004 (2) | 0.005 (2) | 0.007 (2) |
C20 | 0.035 (3) | 0.037 (3) | 0.040 (3) | 0.003 (3) | 0.002 (2) | 0.003 (2) |
C21 | 0.049 (4) | 0.046 (4) | 0.043 (3) | 0.009 (3) | −0.001 (3) | 0.009 (3) |
C22 | 0.045 (3) | 0.038 (3) | 0.049 (4) | 0.010 (3) | 0.002 (3) | 0.012 (3) |
C23 | 0.051 (4) | 0.033 (3) | 0.051 (4) | 0.008 (3) | 0.007 (3) | 0.000 (3) |
C24 | 0.045 (3) | 0.028 (3) | 0.041 (3) | 0.007 (2) | 0.003 (3) | 0.004 (2) |
C25 | 0.046 (3) | 0.047 (4) | 0.037 (3) | 0.008 (3) | −0.009 (3) | 0.004 (3) |
C26 | 0.059 (4) | 0.041 (3) | 0.042 (3) | 0.008 (3) | −0.008 (3) | −0.004 (3) |
C27 | 0.074 (5) | 0.046 (4) | 0.072 (5) | 0.020 (3) | 0.005 (4) | 0.014 (3) |
Geometric parameters (Å, º) top
Nd1—O5 | 2.293 (4) | C9—H9B | 0.9800 |
Nd1—O8 | 2.293 (3) | C9—H9C | 0.9800 |
Nd1—O2i | 2.428 (3) | C10—C15 | 1.417 (7) |
Nd1—O2 | 2.463 (3) | C10—C11 | 1.442 (8) |
Nd1—O7 | 2.466 (3) | C11—C12 | 1.411 (8) |
Nd1—O4 | 2.489 (4) | C11—C16 | 1.428 (8) |
Nd1—O1 | 2.511 (4) | C12—C13 | 1.387 (8) |
Nd1—O3i | 2.593 (4) | C12—H12A | 0.9500 |
Nd1—Nd1i | 4.0424 (5) | C13—C14 | 1.389 (9) |
O1—C7 | 1.208 (7) | C13—C18 | 1.502 (8) |
O2—C1 | 1.309 (6) | C14—C15 | 1.386 (8) |
O2—Nd1i | 2.428 (3) | C14—H14A | 0.9500 |
O3—C8 | 1.232 (6) | C15—C17 | 1.471 (8) |
O3—Nd1i | 2.593 (4) | C16—H16A | 0.9500 |
O4—C16 | 1.228 (6) | C17—H17A | 0.9500 |
O5—C10 | 1.291 (6) | C18—H18A | 0.9800 |
O6—C17 | 1.199 (7) | C18—H18B | 0.9800 |
O7—C25 | 1.233 (7) | C18—H18C | 0.9800 |
O8—C19 | 1.300 (6) | C19—C20 | 1.428 (8) |
O9—C26 | 1.207 (7) | C19—C24 | 1.428 (8) |
C1—C2 | 1.413 (7) | C20—C21 | 1.409 (8) |
C1—C6 | 1.425 (7) | C20—C25 | 1.436 (8) |
C2—C3 | 1.409 (7) | C21—C22 | 1.389 (8) |
C2—C7 | 1.465 (8) | C21—H21A | 0.9500 |
C3—C4 | 1.388 (8) | C22—C23 | 1.386 (8) |
C3—H3A | 0.9500 | C22—C27 | 1.503 (8) |
C4—C5 | 1.363 (8) | C23—C24 | 1.393 (8) |
C4—C9 | 1.518 (8) | C23—H23A | 0.9500 |
C5—C6 | 1.392 (7) | C24—C26 | 1.455 (8) |
C5—H5A | 0.9500 | C25—H25A | 0.9500 |
C6—C8 | 1.440 (7) | C26—H26A | 0.9500 |
C7—H7A | 0.9500 | C27—H27A | 0.9800 |
C8—H8A | 0.9500 | C27—H27B | 0.9800 |
C9—H9A | 0.9800 | C27—H27C | 0.9800 |
| | | |
O5—Nd1—O8 | 110.43 (13) | C6—C8—H8A | 116.1 |
O5—Nd1—O2i | 137.49 (11) | C4—C9—H9A | 109.5 |
O8—Nd1—O2i | 86.93 (12) | C4—C9—H9B | 109.5 |
O5—Nd1—O2 | 80.53 (12) | H9A—C9—H9B | 109.5 |
O8—Nd1—O2 | 150.67 (11) | C4—C9—H9C | 109.5 |
O2i—Nd1—O2 | 68.52 (13) | H9A—C9—H9C | 109.5 |
O5—Nd1—O7 | 82.02 (13) | H9B—C9—H9C | 109.5 |
O8—Nd1—O7 | 72.01 (13) | O5—C10—C15 | 121.6 (5) |
O2i—Nd1—O7 | 140.35 (12) | O5—C10—C11 | 122.0 (5) |
O2—Nd1—O7 | 137.31 (12) | C15—C10—C11 | 116.4 (5) |
O5—Nd1—O4 | 71.25 (12) | C12—C11—C16 | 117.6 (5) |
O8—Nd1—O4 | 80.22 (12) | C12—C11—C10 | 120.0 (5) |
O2i—Nd1—O4 | 74.23 (12) | C16—C11—C10 | 122.4 (5) |
O2—Nd1—O4 | 77.88 (11) | C13—C12—C11 | 122.4 (5) |
O7—Nd1—O4 | 131.38 (13) | C13—C12—H12A | 118.8 |
O5—Nd1—O1 | 81.59 (14) | C11—C12—H12A | 118.8 |
O8—Nd1—O1 | 138.96 (12) | C12—C13—C14 | 117.0 (5) |
O2i—Nd1—O1 | 110.92 (14) | C12—C13—C18 | 121.2 (6) |
O2—Nd1—O1 | 67.95 (12) | C14—C13—C18 | 121.8 (6) |
O7—Nd1—O1 | 71.14 (14) | C15—C14—C13 | 123.2 (5) |
O4—Nd1—O1 | 139.26 (12) | C15—C14—H14A | 118.4 |
O5—Nd1—O3i | 153.59 (11) | C13—C14—H14A | 118.4 |
O8—Nd1—O3i | 74.94 (12) | C14—C15—C10 | 121.0 (5) |
O2i—Nd1—O3i | 67.03 (11) | C14—C15—C17 | 119.7 (5) |
O2—Nd1—O3i | 107.71 (11) | C10—C15—C17 | 119.3 (5) |
O7—Nd1—O3i | 75.08 (12) | O4—C16—C11 | 127.6 (5) |
O4—Nd1—O3i | 134.51 (12) | O4—C16—H16A | 116.2 |
O1—Nd1—O3i | 78.71 (13) | C11—C16—H16A | 116.2 |
O5—Nd1—Nd1i | 110.03 (9) | O6—C17—C15 | 125.5 (7) |
O8—Nd1—Nd1i | 119.93 (9) | O6—C17—H17A | 117.3 |
O2i—Nd1—Nd1i | 34.54 (8) | C15—C17—H17A | 117.3 |
O2—Nd1—Nd1i | 33.98 (8) | C13—C18—H18A | 109.5 |
O7—Nd1—Nd1i | 155.54 (10) | C13—C18—H18B | 109.5 |
O4—Nd1—Nd1i | 73.07 (9) | H18A—C18—H18B | 109.5 |
O1—Nd1—Nd1i | 89.18 (11) | C13—C18—H18C | 109.5 |
O3i—Nd1—Nd1i | 87.18 (8) | H18A—C18—H18C | 109.5 |
C7—O1—Nd1 | 130.9 (4) | H18B—C18—H18C | 109.5 |
C1—O2—Nd1i | 123.0 (3) | O8—C19—C20 | 123.0 (5) |
C1—O2—Nd1 | 125.5 (3) | O8—C19—C24 | 120.4 (5) |
Nd1i—O2—Nd1 | 111.48 (13) | C20—C19—C24 | 116.5 (5) |
C8—O3—Nd1i | 124.0 (3) | C21—C20—C19 | 120.5 (5) |
C16—O4—Nd1 | 130.6 (3) | C21—C20—C25 | 117.0 (5) |
C10—O5—Nd1 | 134.8 (3) | C19—C20—C25 | 122.4 (5) |
C25—O7—Nd1 | 130.9 (4) | C22—C21—C20 | 122.4 (5) |
C19—O8—Nd1 | 135.0 (3) | C22—C21—H21A | 118.8 |
O2—C1—C2 | 121.2 (4) | C20—C21—H21A | 118.8 |
O2—C1—C6 | 121.5 (4) | C23—C22—C21 | 116.7 (5) |
C2—C1—C6 | 117.4 (5) | C23—C22—C27 | 121.9 (6) |
C3—C2—C1 | 120.3 (5) | C21—C22—C27 | 121.3 (6) |
C3—C2—C7 | 118.3 (5) | C22—C23—C24 | 123.5 (6) |
C1—C2—C7 | 121.4 (5) | C22—C23—H23A | 118.2 |
C4—C3—C2 | 122.1 (5) | C24—C23—H23A | 118.2 |
C4—C3—H3A | 119.0 | C23—C24—C19 | 120.3 (5) |
C2—C3—H3A | 119.0 | C23—C24—C26 | 120.6 (5) |
C5—C4—C3 | 116.6 (5) | C19—C24—C26 | 119.1 (5) |
C5—C4—C9 | 123.3 (6) | O7—C25—C20 | 127.3 (5) |
C3—C4—C9 | 120.1 (6) | O7—C25—H25A | 116.3 |
C4—C5—C6 | 124.6 (5) | C20—C25—H25A | 116.3 |
C4—C5—H5A | 117.7 | O9—C26—C24 | 125.7 (6) |
C6—C5—H5A | 117.7 | O9—C26—H26A | 117.2 |
C5—C6—C1 | 118.9 (5) | C24—C26—H26A | 117.2 |
C5—C6—C8 | 119.1 (5) | C22—C27—H27A | 109.5 |
C1—C6—C8 | 121.9 (5) | C22—C27—H27B | 109.5 |
O1—C7—C2 | 126.9 (5) | H27A—C27—H27B | 109.5 |
O1—C7—H7A | 116.6 | C22—C27—H27C | 109.5 |
C2—C7—H7A | 116.6 | H27A—C27—H27C | 109.5 |
O3—C8—C6 | 127.8 (5) | H27B—C27—H27C | 109.5 |
O3—C8—H8A | 116.1 | | |
Symmetry code: (i) −x, −y+1, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C3—H3A···O9ii | 0.95 | 2.59 | 3.497 (7) | 160 |
C16—H16A···O1iii | 0.95 | 2.50 | 3.176 (6) | 128 |
C25—H25A···O6iv | 0.95 | 2.43 | 3.349 (8) | 162 |
Symmetry codes: (ii) x, −y+1, z+1/2; (iii) x, −y+1, z−1/2; (iv) −x+1/2, y−1/2, −z+1/2. |
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