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In the molecule of the title compound, [K(C
10H
9NO
3)(H
2O)], the dihedral angle between the planes of the salicylidene and alanine units is 73.7 (3)°. In the crystal structure, intermolecular O—H
O hydrogen bonds link the molecules into a two-dimensional layer.
Supporting information
CCDC reference: 647239
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.007 Å
- R factor = 0.060
- wR factor = 0.142
- Data-to-parameter ratio = 16.8
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT350_ALERT_3_A Short C-H Bond (0.96A) C2 - H7_e ... 0.62 Ang.
PLAT351_ALERT_3_A Long C-H Bond (0.96A) C5 - H3_d ... 1.28 Ang.
PLAT353_ALERT_3_A Long N-H Bond (0.87A) N1 - H2_d ... 1.33 Ang.
PLAT366_ALERT_2_A Short? C(sp?)-C(sp?) Bond C2 - C7_e ... 0.78 Ang.
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 485.00 A 3
Alert level B
PLAT351_ALERT_3_B Long C-H Bond (0.96A) C3 - H7_e ... 1.17 Ang.
Alert level C
PLAT030_ALERT_1_C _diffrn_reflns_number .LE. _reflns_number_total ?
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 3
PLAT320_ALERT_2_C Check Hybridisation of C1 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C2 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C3 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C4 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C5 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C7 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C8 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C9 in Main Residue . ?
PLAT322_ALERT_2_C Check Hybridisation of N1 in Main Residue . ?
PLAT322_ALERT_2_C Check Hybridisation of H2 in Main Residue . ?
PLAT322_ALERT_2_C Check Hybridisation of H4 in Main Residue . ?
PLAT322_ALERT_2_C Check Hybridisation of H7 in Main Residue . ?
PLAT322_ALERT_2_C Check Hybridisation of H8B in Main Residue . ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
PLAT350_ALERT_3_C Short C-H Bond (0.96A) C4 - H4_b ... 0.83 Ang.
PLAT350_ALERT_3_C Short C-H Bond (0.96A) C7 - H2_d ... 0.80 Ang.
PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C5 - C6 ... 1.41 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C1 - C8_e ... 1.30 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C2 - C3 ... 1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C3 - C4 ... 1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C4 - C5 ... 1.36 Ang.
PLAT751_ALERT_4_C Bond Calc 1.27073, Rep 1.271(3) ...... Senseless su
O1 -C1 1.555 1.555
PLAT751_ALERT_4_C Bond Calc 1.29356, Rep 1.293(5) ...... Senseless su
N1 -C7 1.555 1.555
PLAT751_ALERT_4_C Bond Calc 1.45874, Rep 1.458(4) ...... Senseless su
N1 -C8 1.555 1.555
PLAT751_ALERT_4_C Bond Calc 1.45050, Rep 1.451(4) ...... Senseless su
C1 -C6 1.555 1.555
PLAT751_ALERT_4_C Bond Calc 1.37605, Rep 1.377(5) ...... Senseless su
C2 -C3 1.555 1.555
PLAT752_ALERT_4_C Angle Calc 157.21, Rep 157.2(2) ...... Senseless su
C1 -O1 -K1 1.555 1.555 1.555
PLAT752_ALERT_4_C Angle Calc 125.05, Rep 125.1(3) ...... Senseless su
C7 -N1 -C8 1.555 1.555 1.555
PLAT752_ALERT_4_C Angle Calc 122.74, Rep 122.76(15) ...... Senseless su
O1 -C1 -C2 1.555 1.555 1.555
PLAT752_ALERT_4_C Angle Calc 121.93, Rep 121.9(2) ...... Senseless su
O1 -C1 -C6 1.555 1.555 1.555
PLAT752_ALERT_4_C Angle Calc 115.33, Rep 115.35(18) ...... Senseless su
C2 -C1 -C6 1.555 1.555 1.555
PLAT752_ALERT_4_C Angle Calc 122.15, Rep 122.1(2) ...... Senseless su
C3 -C2 -C1 1.555 1.555 1.555
PLAT752_ALERT_4_C Angle Calc 121.65, Rep 121.6(4) ...... Senseless su
C2 -C3 -C4 1.555 1.555 1.555
PLAT752_ALERT_4_C Angle Calc 119.89, Rep 119.9(3) ...... Senseless su
C7 -C6 -C1 1.555 1.555 1.555
PLAT752_ALERT_4_C Angle Calc 120.00, Rep 120.0(4) ...... Senseless su
C5 -C6 -C1 1.555 1.555 1.555
PLAT752_ALERT_4_C Angle Calc 123.06, Rep 123.1(4) ...... Senseless su
N1 -C7 -C6 1.555 1.555 1.555
PLAT752_ALERT_4_C Angle Calc 109.72, Rep 109.7(3) ...... Senseless su
N1 -C8 -C9 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc 12.56, Rep 12.6(5) ...... Senseless su
O1W -K1 -O1 -C1 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc 134.43, Rep 134.5(6) ...... Senseless su
O2 -K1 -O1 -C1 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc 54.67, Rep 54.7(6) ...... Senseless su
K1 -K1 -O1 -C1 3.566 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc 42.52, Rep 42.5(6) ...... Senseless su
K1 -O1 -C1 -C2 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc -136.68, Rep -136.7(5) ...... Senseless su
K1 -O1 -C1 -C6 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc 179.93, Rep 179.9(4) ...... Senseless su
O1 -C1 -C2 -C3 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc -0.83, Rep -0.8(3) ...... Senseless su
C6 -C1 -C2 -C3 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc 0.38, Rep 0.4(6) ...... Senseless su
C1 -C2 -C3 -C4 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc -0.64, Rep -0.7(6) ...... Senseless su
C4 -C5 -C6 -C1 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc 0.76, Rep 0.8(5) ...... Senseless su
O1 -C1 -C6 -C7 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc -178.50, Rep -178.5(3) ...... Senseless su
C2 -C1 -C6 -C7 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc -179.80, Rep -179.8(3) ...... Senseless su
O1 -C1 -C6 -C5 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc 0.94, Rep 0.9(4) ...... Senseless su
C2 -C1 -C6 -C5 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc 175.57, Rep 175.6(4) ...... Senseless su
C8 -N1 -C7 -C6 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc -178.64, Rep -178.7(4) ...... Senseless su
C5 -C6 -C7 -N1 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc 0.80, Rep 0.8(6) ...... Senseless su
C1 -C6 -C7 -N1 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc -113.66, Rep -113.6(4) ...... Senseless su
C7 -N1 -C8 -C9 1.555 1.555 1.555 1.555
PLAT753_ALERT_4_C Torsion Calc -57.71, Rep -57.8(4) ...... Senseless su
N1 -C8 -C9 -C10 1.555 1.555 1.555 1.555
5 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
57 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
20 ALERT type 2 Indicator that the structure model may be wrong or deficient
8 ALERT type 3 Indicator that the structure quality may be low
34 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: CAD-4 Software (Enraf–Nonius, 1989); cell refinement: CAD-4 Software; data reduction: XCAD4 (Harms & Wocadlo, 1995); 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.
Aqua(salicylidene-
β-alaninato-
κ2O,
O')potassium(I)
top
Crystal data top
[K(C10H9NO3)(H2O)] | F(000) = 516 |
Mr = 248.30 | Dx = 1.410 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yc | Cell parameters from 25 reflections |
a = 17.792 (4) Å | θ = 9–12° |
b = 7.9920 (16) Å | µ = 0.45 mm−1 |
c = 8.3590 (17) Å | T = 294 K |
β = 100.29 (3)° | Block, colorless |
V = 1169.5 (4) Å3 | 0.30 × 0.30 × 0.10 mm |
Z = 4 | |
Data collection top
Nonius CAD-4 diffractometer | 1477 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 26.0°, θmin = 1.2° |
ω/2θ scans | h = −21→21 |
Absorption correction: ψ scan (North et al., 1968) | k = 0→9 |
Tmin = 0.876, Tmax = 0.956 | l = 0→10 |
2289 measured reflections | 3 standard reflections every 120 min |
2289 independent reflections | intensity decay: none |
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)] = 0.060 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.142 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0497P)2 + 0.8368P] where P = (Fo2 + 2Fc2)/3 |
2289 reflections | (Δ/σ)max < 0.001 |
136 parameters | Δρmax = 0.40 e Å−3 |
0 restraints | Δρmin = −0.40 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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
K1 | 0.09787 (5) | 0.29832 (11) | 0.46274 (10) | 0.0450 (3) | |
O1 | 0.24818 (16) | 0.3775 (4) | 0.5024 (3) | 0.0613 (8) | |
O2 | 0.11341 (15) | 0.4556 (3) | 0.1794 (3) | 0.0444 (7) | |
O3 | 0.05205 (16) | 0.6977 (4) | 0.1716 (4) | 0.0617 (8) | |
O1W | 0.06474 (10) | 0.4638 (2) | 0.7220 (2) | 0.0593 (8) | |
H4B | 0.0116 | 0.4980 | 0.7058 | 0.071* | |
H4A | 0.0974 | 0.5605 | 0.7495 | 0.071* | |
N1 | 0.27039 (10) | 0.5358 (2) | 0.2451 (2) | 0.0485 (8) | |
C1 | 0.31233 (10) | 0.4326 (2) | 0.5746 (2) | 0.0507 (10) | |
C2 | 0.34179 (10) | 0.3983 (2) | 0.7406 (2) | 0.0665 (13) | |
H2 | 0.3131 | 0.3329 | 0.7994 | 0.080* | |
C3 | 0.4114 (3) | 0.4586 (7) | 0.8173 (6) | 0.0765 (15) | |
H3 | 0.4286 | 0.4325 | 0.9261 | 0.092* | |
C4 | 0.4568 (3) | 0.5579 (7) | 0.7361 (6) | 0.0733 (14) | |
H4 | 0.5037 | 0.5977 | 0.7896 | 0.088* | |
C5 | 0.4312 (2) | 0.5953 (6) | 0.5775 (6) | 0.0643 (13) | |
H5 | 0.4615 | 0.6613 | 0.5228 | 0.077* | |
C6 | 0.3602 (2) | 0.5373 (5) | 0.4926 (5) | 0.0488 (10) | |
C7 | 0.3354 (2) | 0.5822 (5) | 0.3285 (5) | 0.0524 (11) | |
H7 | 0.3672 | 0.6483 | 0.2780 | 0.063* | |
C8 | 0.2400 (2) | 0.5883 (6) | 0.0790 (5) | 0.0551 (11) | |
H8A | 0.2270 | 0.4906 | 0.0108 | 0.066* | |
H8B | 0.2783 | 0.6517 | 0.0359 | 0.066* | |
C9 | 0.1697 (2) | 0.6948 (5) | 0.0771 (5) | 0.0495 (10) | |
H9A | 0.1498 | 0.7274 | −0.0342 | 0.059* | |
H9B | 0.1843 | 0.7960 | 0.1389 | 0.059* | |
C10 | 0.1065 (2) | 0.6081 (5) | 0.1470 (4) | 0.0391 (9) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
K1 | 0.0558 (5) | 0.0399 (5) | 0.0398 (4) | −0.0051 (4) | 0.0102 (4) | 0.0048 (4) |
O1 | 0.0562 (17) | 0.066 (2) | 0.0624 (19) | −0.0135 (16) | 0.0133 (15) | 0.0083 (16) |
O2 | 0.0620 (17) | 0.0295 (15) | 0.0441 (15) | −0.0014 (12) | 0.0158 (13) | 0.0026 (12) |
O3 | 0.0577 (17) | 0.0392 (16) | 0.092 (2) | 0.0053 (15) | 0.0224 (16) | −0.0063 (16) |
O1W | 0.0700 (19) | 0.0378 (16) | 0.074 (2) | 0.0004 (14) | 0.0243 (16) | 0.0033 (15) |
N1 | 0.0465 (19) | 0.050 (2) | 0.050 (2) | −0.0004 (17) | 0.0135 (16) | 0.0027 (17) |
C1 | 0.051 (2) | 0.044 (2) | 0.057 (3) | 0.009 (2) | 0.010 (2) | −0.002 (2) |
C2 | 0.076 (3) | 0.057 (3) | 0.069 (3) | 0.009 (3) | 0.019 (3) | 0.005 (3) |
C3 | 0.079 (4) | 0.086 (4) | 0.056 (3) | 0.018 (3) | −0.008 (3) | −0.003 (3) |
C4 | 0.057 (3) | 0.087 (4) | 0.073 (3) | 0.000 (3) | 0.004 (3) | −0.015 (3) |
C5 | 0.048 (2) | 0.073 (3) | 0.075 (3) | −0.003 (2) | 0.019 (2) | −0.016 (3) |
C6 | 0.039 (2) | 0.050 (2) | 0.060 (3) | 0.0070 (19) | 0.016 (2) | −0.003 (2) |
C7 | 0.048 (2) | 0.047 (2) | 0.068 (3) | −0.002 (2) | 0.027 (2) | −0.002 (2) |
C8 | 0.058 (3) | 0.064 (3) | 0.048 (2) | −0.013 (2) | 0.022 (2) | 0.001 (2) |
C9 | 0.059 (2) | 0.045 (2) | 0.045 (2) | −0.008 (2) | 0.0093 (19) | 0.011 (2) |
C10 | 0.052 (2) | 0.032 (2) | 0.0331 (19) | −0.0063 (18) | 0.0049 (17) | −0.0006 (16) |
Geometric parameters (Å, º) top
K1—O1W | 2.692 (2) | C1—C2 | 1.4192 |
K1—O2i | 2.701 (3) | C1—C6 | 1.451 (4) |
K1—O1 | 2.710 (3) | C2—C3 | 1.377 (5) |
K1—O2 | 2.739 (3) | C2—H2 | 0.9300 |
K1—O3ii | 2.820 (3) | C3—C4 | 1.391 (7) |
K1—O1Wiii | 2.891 (2) | C3—H3 | 0.9300 |
K1—K1i | 4.2503 (9) | C4—C5 | 1.356 (6) |
K1—K1iii | 4.2503 (9) | C4—H4 | 0.9300 |
K1—K1iv | 4.8665 (19) | C5—C6 | 1.413 (6) |
O1—C1 | 1.271 (3) | C5—H5 | 0.9300 |
O2—C10 | 1.250 (4) | C6—C7 | 1.410 (6) |
O2—K1iii | 2.701 (3) | C7—H7 | 0.9300 |
O3—C10 | 1.251 (4) | C8—C9 | 1.510 (6) |
O3—K1v | 2.820 (3) | C8—H8A | 0.9700 |
O1W—K1i | 2.891 (2) | C8—H8B | 0.9700 |
O1W—H4B | 0.9700 | C9—C10 | 1.523 (5) |
O1W—H4A | 0.9700 | C9—H9A | 0.9700 |
N1—C7 | 1.293 (5) | C9—H9B | 0.9700 |
N1—C8 | 1.458 (4) | | |
| | | |
O1W—K1—O2i | 80.81 (7) | K1—O1W—H4B | 112.0 |
O1W—K1—O1 | 98.05 (8) | K1i—O1W—H4B | 112.0 |
O2i—K1—O1 | 96.48 (9) | K1—O1W—H4A | 112.0 |
O1W—K1—O2 | 122.77 (7) | K1i—O1W—H4A | 112.0 |
O2i—K1—O2 | 155.59 (8) | H4B—O1W—H4A | 109.6 |
O1—K1—O2 | 75.45 (9) | C7—N1—C8 | 125.1 (3) |
O1W—K1—O3ii | 97.66 (8) | O1—C1—C2 | 122.76 (15) |
O2i—K1—O3ii | 91.66 (9) | O1—C1—C6 | 121.9 (2) |
O1—K1—O3ii | 163.28 (9) | C2—C1—C6 | 115.35 (18) |
O2—K1—O3ii | 91.19 (9) | C3—C2—C1 | 122.1 (2) |
O1W—K1—O1Wiii | 150.37 (7) | C3—C2—H2 | 118.9 |
O2i—K1—O1Wiii | 84.61 (7) | C1—C2—H2 | 118.9 |
O1—K1—O1Wiii | 109.16 (8) | C2—C3—C4 | 121.6 (4) |
O2—K1—O1Wiii | 76.71 (7) | C2—C3—H3 | 119.2 |
O3ii—K1—O1Wiii | 57.00 (7) | C4—C3—H3 | 119.2 |
O1W—K1—K1i | 42.21 (4) | C5—C4—C3 | 118.7 (5) |
O2i—K1—K1i | 38.94 (5) | C5—C4—H4 | 120.6 |
O1—K1—K1i | 95.48 (7) | C3—C4—H4 | 120.6 |
O2—K1—K1i | 162.10 (6) | C4—C5—C6 | 122.2 (5) |
O3ii—K1—K1i | 100.00 (7) | C4—C5—H5 | 118.9 |
O1Wiii—K1—K1i | 121.13 (5) | C6—C5—H5 | 118.9 |
O1W—K1—K1iii | 156.81 (5) | C7—C6—C5 | 120.1 (4) |
O2i—K1—K1iii | 120.32 (7) | C7—C6—C1 | 119.9 (3) |
O1—K1—K1iii | 89.39 (7) | C5—C6—C1 | 120.0 (4) |
O2—K1—K1iii | 38.30 (5) | N1—C7—C6 | 123.1 (4) |
O3ii—K1—K1iii | 73.90 (7) | N1—C7—H7 | 118.4 |
O1Wiii—K1—K1iii | 38.72 (4) | C6—C7—H7 | 118.4 |
K1i—K1—K1iii | 159.06 (5) | N1—C8—C9 | 109.7 (3) |
O1W—K1—K1iv | 46.14 (4) | N1—C8—H8A | 109.7 |
O2i—K1—K1iv | 113.69 (6) | C9—C8—H8A | 109.7 |
O1—K1—K1iv | 122.87 (8) | N1—C8—H8B | 109.7 |
O2—K1—K1iv | 89.53 (6) | C9—C8—H8B | 109.7 |
O3ii—K1—K1iv | 65.94 (6) | H8A—C8—H8B | 108.2 |
O1Wiii—K1—K1iv | 120.49 (5) | C8—C9—C10 | 113.9 (3) |
K1i—K1—K1iv | 82.46 (3) | C8—C9—H9A | 108.8 |
K1iii—K1—K1iv | 111.84 (3) | C10—C9—H9A | 108.8 |
C1—O1—K1 | 157.2 (2) | C8—C9—H9B | 108.8 |
C10—O2—K1iii | 126.4 (2) | C10—C9—H9B | 108.8 |
C10—O2—K1 | 127.9 (2) | H9A—C9—H9B | 107.7 |
K1iii—O2—K1 | 102.77 (8) | O2—C10—O3 | 124.8 (4) |
C10—O3—K1v | 143.4 (3) | O2—C10—C9 | 118.4 (3) |
K1—O1W—K1i | 99.07 (6) | O3—C10—C9 | 116.7 (3) |
| | | |
O1W—K1—O1—C1 | 12.6 (5) | K1iii—K1—O1W—K1i | 163.08 (8) |
O2i—K1—O1—C1 | −69.0 (6) | K1iv—K1—O1W—K1i | 142.08 (8) |
O2—K1—O1—C1 | 134.5 (6) | K1—O1—C1—C2 | 42.5 (6) |
O3ii—K1—O1—C1 | 172.4 (4) | K1—O1—C1—C6 | −136.7 (5) |
O1Wiii—K1—O1—C1 | −155.5 (5) | O1—C1—C2—C3 | 179.9 (4) |
K1i—K1—O1—C1 | −29.8 (6) | C6—C1—C2—C3 | −0.8 (3) |
K1iii—K1—O1—C1 | 170.6 (6) | C1—C2—C3—C4 | 0.4 (6) |
K1iv—K1—O1—C1 | 54.7 (6) | C2—C3—C4—C5 | 0.0 (7) |
O1W—K1—O2—C10 | −0.4 (3) | C3—C4—C5—C6 | 0.2 (7) |
O2i—K1—O2—C10 | −163.9 (2) | C4—C5—C6—C7 | 178.8 (4) |
O1—K1—O2—C10 | −90.7 (3) | C4—C5—C6—C1 | −0.7 (6) |
O3ii—K1—O2—C10 | 99.5 (3) | O1—C1—C6—C7 | 0.8 (5) |
O1Wiii—K1—O2—C10 | 155.1 (3) | C2—C1—C6—C7 | −178.5 (3) |
K1i—K1—O2—C10 | −29.6 (4) | O1—C1—C6—C5 | −179.8 (3) |
K1iii—K1—O2—C10 | 161.2 (4) | C2—C1—C6—C5 | 0.9 (4) |
K1iv—K1—O2—C10 | 33.5 (3) | C8—N1—C7—C6 | 175.6 (4) |
O1W—K1—O2—K1iii | −161.60 (6) | C5—C6—C7—N1 | −178.7 (4) |
O2i—K1—O2—K1iii | 35.0 (3) | C1—C6—C7—N1 | 0.8 (6) |
O1—K1—O2—K1iii | 108.12 (10) | C7—N1—C8—C9 | −113.6 (4) |
O3ii—K1—O2—K1iii | −61.70 (10) | N1—C8—C9—C10 | −57.8 (4) |
O1Wiii—K1—O2—K1iii | −6.08 (7) | K1iii—O2—C10—O3 | 108.7 (4) |
K1i—K1—O2—K1iii | 169.26 (11) | K1—O2—C10—O3 | −48.3 (5) |
K1iv—K1—O2—K1iii | −127.63 (7) | K1iii—O2—C10—C9 | −73.3 (4) |
O2i—K1—O1W—K1i | 6.02 (7) | K1—O2—C10—C9 | 129.7 (3) |
O1—K1—O1W—K1i | −89.29 (8) | K1v—O3—C10—O2 | −84.8 (5) |
O2—K1—O1W—K1i | −167.13 (7) | K1v—O3—C10—C9 | 97.3 (4) |
O3ii—K1—O1W—K1i | 96.47 (8) | C8—C9—C10—O2 | −8.8 (5) |
O1Wiii—K1—O1W—K1i | 67.52 (17) | C8—C9—C10—O3 | 169.4 (3) |
Symmetry codes: (i) x, −y+1/2, z+1/2; (ii) −x, y−1/2, −z+1/2; (iii) x, −y+1/2, z−1/2; (iv) −x, −y+1, −z+1; (v) −x, y+1/2, −z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H4B···O2iv | 0.97 | 2.60 | 3.475 (3) | 150 |
O1W—H4A···O3vi | 0.97 | 2.15 | 2.741 (3) | 118 |
Symmetry codes: (iv) −x, −y+1, −z+1; (vi) x, −y+3/2, z+1/2. |
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