In the molecule of the title compound, [Cu(C
8H
7O
4)
2(C
10H
14N
2O)
2(H
2O)
2]·2H
2O, the Cu
2+ cation lies on an inversion centre. It is coordinated by two pairs of O atoms of 3-methoxysalicylate anions and water molecules, and one pair of pyridine N atoms of
N,
N-diethylnicotinamide ligands, forming a tetragonal–bipyramidal coordination polyhedron. The two water molecules of solvation are linked to the complex molecule by O—H
O and C—H
O hydrogen bonds. A π–π stacking interaction is also observed between symmetry-related pyridine rings.
Supporting information
CCDC reference: 601195
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.002 Å
- R factor = 0.032
- wR factor = 0.083
- Data-to-parameter ratio = 24.8
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.46 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.94 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu - O1 .. 9.92 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu - N1 .. 7.22 su
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
5 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
3 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: CrysAlis CCD (Oxford Diffraction, 2003); cell refinement: CrysAlis RED (Oxford Diffraction, 2003); data reduction: CrysAlis RED; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Sheldrick, 1998); software used to prepare material for publication: enCIFer (Allen et al., 2004).
trans-diaquabis(
N,
N-diethylnicotinamide-
κN)bis(3-methoxysalicylato-
κO)copper(II) dihydrate
top
Crystal data top
[Cu(C8H7O4)2(C10H14N2O)2(H2O)2]·2H2O | F(000) = 870 |
Mr = 826.35 | Dx = 1.383 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2ybc | Cell parameters from 6589 reflections |
a = 8.544 (2) Å | θ = 2.9–32.0° |
b = 12.558 (3) Å | µ = 0.62 mm−1 |
c = 18.617 (5) Å | T = 100 K |
β = 96.63 (3)° | Block, green |
V = 1984.2 (9) Å3 | 0.50 × 0.45 × 0.25 mm |
Z = 2 | |
Data collection top
Kuma KM-4 CCD diffractometer | 6589 independent reflections |
Radiation source: fine-focus sealed tube | 5512 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.029 |
ω scans | θmax = 32.0°, θmin = 2.9° |
Absorption correction: analytical [CrysAlis RED (Oxford Diffraction, 2003); analytical numeric
absorption using a multifaceted crystal model based on expressions
derived by Clark & Reid (1995)] | h = −12→12 |
Tmin = 0.756, Tmax = 0.867 | k = −18→17 |
25778 measured reflections | l = −23→27 |
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)] = 0.032 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.083 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0476P)2 + 0.2889P] where P = (Fo2 + 2Fc2)/3 |
6589 reflections | (Δ/σ)max = 0.001 |
266 parameters | Δρmax = 0.45 e Å−3 |
4 restraints | Δρmin = −0.44 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 | |
Cu | 0.5000 | 0.5000 | 0.5000 | 0.01137 (5) | |
N1 | 0.70338 (10) | 0.46224 (7) | 0.46060 (5) | 0.01286 (16) | |
N2 | 0.94634 (11) | 0.52028 (7) | 0.24966 (5) | 0.01520 (17) | |
O1 | 0.57507 (10) | 0.68449 (7) | 0.51793 (4) | 0.01828 (16) | |
O2 | 0.93197 (11) | 0.66227 (7) | 0.32395 (5) | 0.02313 (18) | |
O3 | 0.59178 (9) | 0.45253 (6) | 0.59738 (4) | 0.01481 (15) | |
O4 | 0.65300 (9) | 0.60427 (6) | 0.65802 (4) | 0.01702 (15) | |
O5 | 0.66133 (10) | 0.60707 (6) | 0.79614 (4) | 0.01911 (16) | |
H5O | 0.6715 | 0.6321 | 0.7551 | 0.029* | |
O6 | 0.65414 (13) | 0.50494 (7) | 0.91706 (4) | 0.02557 (19) | |
O7 | 0.79306 (11) | 0.77906 (7) | 0.43201 (4) | 0.02312 (17) | |
C1 | 0.74880 (12) | 0.51653 (8) | 0.40444 (5) | 0.01328 (18) | |
H1 | 0.6837 | 0.5728 | 0.3842 | 0.016* | |
C2 | 0.88712 (12) | 0.49394 (8) | 0.37463 (5) | 0.01353 (18) | |
C3 | 0.98538 (12) | 0.41374 (9) | 0.40588 (6) | 0.0167 (2) | |
H3 | 1.0816 | 0.3973 | 0.3874 | 0.020* | |
C4 | 0.93941 (13) | 0.35826 (9) | 0.46475 (6) | 0.0172 (2) | |
H4 | 1.0043 | 0.3035 | 0.4873 | 0.021* | |
C5 | 0.79758 (12) | 0.38394 (8) | 0.49008 (5) | 0.01505 (19) | |
H5 | 0.7658 | 0.3449 | 0.5296 | 0.018* | |
C6 | 0.92479 (12) | 0.56456 (9) | 0.31359 (6) | 0.01568 (19) | |
C7 | 0.93502 (13) | 0.40540 (9) | 0.23276 (6) | 0.0171 (2) | |
H7A | 0.9000 | 0.3672 | 0.2746 | 0.021* | |
H7B | 1.0410 | 0.3785 | 0.2256 | 0.021* | |
C8 | 0.82195 (16) | 0.38018 (11) | 0.16572 (7) | 0.0266 (3) | |
H8A | 0.8574 | 0.4161 | 0.1237 | 0.040* | |
H8B | 0.7161 | 0.4051 | 0.1727 | 0.040* | |
H8C | 0.8195 | 0.3031 | 0.1575 | 0.040* | |
C9 | 0.98400 (13) | 0.59287 (9) | 0.19166 (6) | 0.0180 (2) | |
H9A | 1.0315 | 0.5513 | 0.1545 | 0.022* | |
H9B | 1.0629 | 0.6457 | 0.2122 | 0.022* | |
C10 | 0.83909 (15) | 0.65151 (10) | 0.15591 (7) | 0.0238 (2) | |
H10A | 0.7998 | 0.7001 | 0.1909 | 0.036* | |
H10B | 0.7568 | 0.5998 | 0.1394 | 0.036* | |
H10C | 0.8675 | 0.6923 | 0.1144 | 0.036* | |
C11 | 0.62135 (11) | 0.50574 (8) | 0.65522 (5) | 0.01219 (17) | |
C12 | 0.61692 (12) | 0.44615 (8) | 0.72463 (5) | 0.01292 (18) | |
C13 | 0.63680 (12) | 0.50052 (8) | 0.79072 (5) | 0.01352 (18) | |
C14 | 0.63381 (13) | 0.44306 (9) | 0.85578 (5) | 0.0171 (2) | |
C15 | 0.61463 (13) | 0.33388 (10) | 0.85468 (6) | 0.0191 (2) | |
H15 | 0.6142 | 0.2956 | 0.8987 | 0.023* | |
C16 | 0.59583 (13) | 0.27978 (9) | 0.78838 (6) | 0.0193 (2) | |
H16 | 0.5840 | 0.2046 | 0.7876 | 0.023* | |
C17 | 0.59440 (13) | 0.33508 (9) | 0.72417 (6) | 0.0167 (2) | |
H17 | 0.5781 | 0.2980 | 0.6795 | 0.020* | |
C18 | 0.6855 (2) | 0.44968 (14) | 0.98416 (7) | 0.0422 (4) | |
H18A | 0.7795 | 0.4052 | 0.9832 | 0.063* | |
H18B | 0.5951 | 0.4046 | 0.9916 | 0.063* | |
H18C | 0.7035 | 0.5013 | 1.0237 | 0.063* | |
H1O | 0.643 (2) | 0.7120 (16) | 0.4944 (10) | 0.063* | |
H2O | 0.616 (2) | 0.6757 (18) | 0.5607 (4) | 0.063* | |
H3O | 0.827 (3) | 0.7446 (15) | 0.3986 (8) | 0.063* | |
H4O | 0.751 (2) | 0.8335 (11) | 0.4121 (11) | 0.063* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu | 0.01209 (8) | 0.01458 (9) | 0.00763 (8) | 0.00138 (6) | 0.00192 (5) | −0.00010 (6) |
N1 | 0.0150 (4) | 0.0136 (4) | 0.0102 (4) | 0.0009 (3) | 0.0020 (3) | −0.0008 (3) |
N2 | 0.0165 (4) | 0.0162 (4) | 0.0136 (4) | 0.0009 (3) | 0.0050 (3) | 0.0024 (3) |
O1 | 0.0219 (4) | 0.0193 (4) | 0.0135 (3) | −0.0009 (3) | 0.0015 (3) | 0.0002 (3) |
O2 | 0.0316 (5) | 0.0160 (4) | 0.0237 (4) | −0.0029 (3) | 0.0117 (3) | −0.0019 (3) |
O3 | 0.0172 (4) | 0.0175 (4) | 0.0096 (3) | 0.0029 (3) | 0.0007 (3) | −0.0013 (3) |
O4 | 0.0224 (4) | 0.0164 (4) | 0.0124 (3) | −0.0014 (3) | 0.0024 (3) | 0.0016 (3) |
O5 | 0.0304 (4) | 0.0154 (4) | 0.0110 (3) | −0.0011 (3) | −0.0002 (3) | −0.0003 (3) |
O6 | 0.0426 (5) | 0.0260 (5) | 0.0077 (3) | 0.0000 (4) | 0.0009 (3) | 0.0005 (3) |
O7 | 0.0315 (5) | 0.0211 (4) | 0.0171 (4) | 0.0057 (3) | 0.0043 (3) | 0.0039 (3) |
C1 | 0.0138 (4) | 0.0148 (5) | 0.0113 (4) | 0.0003 (3) | 0.0016 (3) | −0.0003 (3) |
C2 | 0.0142 (4) | 0.0151 (5) | 0.0116 (4) | −0.0012 (3) | 0.0030 (3) | −0.0008 (4) |
C3 | 0.0147 (5) | 0.0198 (5) | 0.0159 (4) | 0.0027 (4) | 0.0031 (4) | −0.0014 (4) |
C4 | 0.0181 (5) | 0.0187 (5) | 0.0144 (4) | 0.0050 (4) | 0.0009 (4) | 0.0000 (4) |
C5 | 0.0188 (5) | 0.0157 (5) | 0.0108 (4) | 0.0025 (4) | 0.0020 (3) | 0.0008 (4) |
C6 | 0.0145 (5) | 0.0170 (5) | 0.0162 (4) | −0.0004 (3) | 0.0047 (3) | 0.0009 (4) |
C7 | 0.0220 (5) | 0.0151 (5) | 0.0142 (4) | 0.0028 (4) | 0.0022 (4) | 0.0003 (4) |
C8 | 0.0347 (7) | 0.0227 (6) | 0.0206 (5) | −0.0028 (5) | −0.0045 (5) | 0.0013 (5) |
C9 | 0.0185 (5) | 0.0190 (5) | 0.0175 (5) | 0.0000 (4) | 0.0068 (4) | 0.0053 (4) |
C10 | 0.0261 (6) | 0.0210 (6) | 0.0241 (6) | 0.0031 (4) | 0.0023 (4) | 0.0082 (5) |
C11 | 0.0091 (4) | 0.0178 (5) | 0.0097 (4) | 0.0014 (3) | 0.0012 (3) | 0.0005 (4) |
C12 | 0.0115 (4) | 0.0166 (5) | 0.0106 (4) | −0.0001 (3) | 0.0006 (3) | 0.0013 (4) |
C13 | 0.0136 (4) | 0.0160 (5) | 0.0107 (4) | −0.0006 (3) | 0.0004 (3) | 0.0004 (4) |
C14 | 0.0178 (5) | 0.0237 (6) | 0.0095 (4) | −0.0001 (4) | 0.0011 (3) | 0.0007 (4) |
C15 | 0.0189 (5) | 0.0240 (6) | 0.0144 (5) | −0.0029 (4) | 0.0017 (4) | 0.0063 (4) |
C16 | 0.0211 (5) | 0.0167 (5) | 0.0197 (5) | −0.0046 (4) | 0.0006 (4) | 0.0036 (4) |
C17 | 0.0178 (5) | 0.0173 (5) | 0.0146 (4) | −0.0022 (4) | 0.0003 (4) | −0.0009 (4) |
C18 | 0.0763 (12) | 0.0393 (9) | 0.0092 (5) | 0.0070 (8) | −0.0021 (6) | 0.0033 (5) |
Geometric parameters (Å, º) top
Cu—O3i | 1.9821 (9) | C4—C5 | 1.3881 (15) |
Cu—O3 | 1.9821 (9) | C4—H4 | 0.9500 |
Cu—N1 | 2.0191 (10) | C5—H5 | 0.9500 |
Cu—N1i | 2.0191 (10) | C7—C8 | 1.5207 (17) |
Cu—O1 | 2.4169 (10) | C7—H7A | 0.9900 |
Cu—O1i | 2.4169 (10) | C7—H7B | 0.9900 |
N1—C1 | 1.3425 (13) | C8—H8A | 0.9800 |
N1—C5 | 1.3468 (14) | C8—H8B | 0.9800 |
N2—C6 | 1.3455 (14) | C8—H8C | 0.9800 |
N2—C9 | 1.4768 (14) | C9—C10 | 1.5257 (17) |
N2—C7 | 1.4774 (14) | C9—H9A | 0.9900 |
O1—H1O | 0.84 (1) | C9—H9B | 0.9900 |
O1—H2O | 0.84 (1) | C10—H10A | 0.9800 |
O2—C6 | 1.2425 (14) | C10—H10B | 0.9800 |
O3—C11 | 1.2677 (13) | C10—H10C | 0.9800 |
O4—C11 | 1.2664 (13) | C11—C12 | 1.4975 (14) |
O5—C13 | 1.3564 (13) | C12—C13 | 1.4003 (14) |
O5—H5O | 0.8400 | C12—C17 | 1.4080 (16) |
O6—C14 | 1.3747 (14) | C13—C14 | 1.4125 (14) |
O6—C18 | 1.4271 (15) | C14—C15 | 1.3807 (17) |
O7—H3O | 0.84 (2) | C15—C16 | 1.4019 (16) |
O7—H4O | 0.84 (1) | C15—H15 | 0.9500 |
C1—C2 | 1.3916 (14) | C16—C17 | 1.3812 (15) |
C1—H1 | 0.9500 | C16—H16 | 0.9500 |
C2—C3 | 1.3946 (15) | C17—H17 | 0.9500 |
C2—C6 | 1.5052 (15) | C18—H18A | 0.9800 |
C3—C4 | 1.3930 (15) | C18—H18B | 0.9800 |
C3—H3 | 0.9500 | C18—H18C | 0.9800 |
| | | |
O3i—Cu—O3 | 180.000 (1) | N2—C7—H7B | 108.9 |
O3i—Cu—N1 | 90.26 (4) | C8—C7—H7B | 108.9 |
O3—Cu—N1 | 89.74 (4) | H7A—C7—H7B | 107.7 |
O3i—Cu—N1i | 89.74 (4) | C7—C8—H8A | 109.5 |
O3—Cu—N1i | 90.26 (4) | C7—C8—H8B | 109.5 |
N1—Cu—N1i | 180.0 | H8A—C8—H8B | 109.5 |
O3i—Cu—O1 | 84.76 (3) | C7—C8—H8C | 109.5 |
O3—Cu—O1 | 95.24 (3) | H8A—C8—H8C | 109.5 |
N1—Cu—O1 | 92.84 (3) | H8B—C8—H8C | 109.5 |
N1i—Cu—O1 | 87.16 (3) | N2—C9—C10 | 112.49 (9) |
O3i—Cu—O1i | 95.24 (3) | N2—C9—H9A | 109.1 |
O3—Cu—O1i | 84.76 (3) | C10—C9—H9A | 109.1 |
N1—Cu—O1i | 87.16 (3) | N2—C9—H9B | 109.1 |
N1i—Cu—O1i | 92.84 (3) | C10—C9—H9B | 109.1 |
O1—Cu—O1i | 180.0 | H9A—C9—H9B | 107.8 |
C1—N1—C5 | 118.38 (9) | C9—C10—H10A | 109.5 |
C1—N1—Cu | 120.13 (7) | C9—C10—H10B | 109.5 |
C5—N1—Cu | 121.49 (7) | H10A—C10—H10B | 109.5 |
C6—N2—C9 | 117.08 (9) | C9—C10—H10C | 109.5 |
C6—N2—C7 | 125.43 (9) | H10A—C10—H10C | 109.5 |
C9—N2—C7 | 117.48 (9) | H10B—C10—H10C | 109.5 |
Cu—O1—H1O | 120.7 (15) | O4—C11—O3 | 124.80 (9) |
Cu—O1—H2O | 94.5 (16) | O4—C11—C12 | 118.64 (9) |
H1O—O1—H2O | 108 (2) | O3—C11—C12 | 116.56 (9) |
C11—O3—Cu | 129.60 (7) | C13—C12—C17 | 119.40 (9) |
C13—O5—H5O | 109.5 | C13—C12—C11 | 120.13 (9) |
C14—O6—C18 | 116.40 (10) | C17—C12—C11 | 120.46 (9) |
H3O—O7—H4O | 105 (2) | O5—C13—C12 | 123.25 (9) |
N1—C1—C2 | 122.83 (10) | O5—C13—C14 | 117.27 (9) |
N1—C1—H1 | 118.6 | C12—C13—C14 | 119.47 (10) |
C2—C1—H1 | 118.6 | O6—C14—C15 | 125.24 (10) |
C1—C2—C3 | 118.61 (9) | O6—C14—C13 | 114.19 (10) |
C1—C2—C6 | 116.51 (9) | C15—C14—C13 | 120.56 (10) |
C3—C2—C6 | 124.72 (9) | C14—C15—C16 | 119.71 (10) |
C4—C3—C2 | 118.60 (10) | C14—C15—H15 | 120.1 |
C4—C3—H3 | 120.7 | C16—C15—H15 | 120.1 |
C2—C3—H3 | 120.7 | C17—C16—C15 | 120.47 (11) |
C5—C4—C3 | 119.18 (10) | C17—C16—H16 | 119.8 |
C5—C4—H4 | 120.4 | C15—C16—H16 | 119.8 |
C3—C4—H4 | 120.4 | C16—C17—C12 | 120.35 (10) |
N1—C5—C4 | 122.36 (10) | C16—C17—H17 | 119.8 |
N1—C5—H5 | 118.8 | C12—C17—H17 | 119.8 |
C4—C5—H5 | 118.8 | O6—C18—H18A | 109.5 |
O2—C6—N2 | 122.42 (10) | O6—C18—H18B | 109.5 |
O2—C6—C2 | 118.40 (9) | H18A—C18—H18B | 109.5 |
N2—C6—C2 | 119.16 (10) | O6—C18—H18C | 109.5 |
N2—C7—C8 | 113.45 (9) | H18A—C18—H18C | 109.5 |
N2—C7—H7A | 108.9 | H18B—C18—H18C | 109.5 |
C8—C7—H7A | 108.9 | | |
| | | |
O3i—Cu—N1—C1 | 30.14 (8) | C1—C2—C6—N2 | −123.27 (11) |
O3—Cu—N1—C1 | −149.86 (8) | C3—C2—C6—N2 | 61.34 (15) |
O1—Cu—N1—C1 | −54.63 (8) | C6—N2—C7—C8 | 126.30 (12) |
O1i—Cu—N1—C1 | 125.37 (8) | C9—N2—C7—C8 | −53.54 (13) |
O3i—Cu—N1—C5 | −150.83 (8) | C6—N2—C9—C10 | −77.73 (13) |
O3—Cu—N1—C5 | 29.17 (8) | C7—N2—C9—C10 | 102.11 (12) |
O1—Cu—N1—C5 | 124.40 (8) | Cu—O3—C11—O4 | −27.76 (14) |
O1i—Cu—N1—C5 | −55.60 (8) | Cu—O3—C11—C12 | 151.87 (7) |
N1—Cu—O3—C11 | 116.17 (9) | O4—C11—C12—C13 | 4.33 (14) |
N1i—Cu—O3—C11 | −63.83 (9) | O3—C11—C12—C13 | −175.33 (9) |
O1—Cu—O3—C11 | 23.34 (9) | O4—C11—C12—C17 | −175.03 (9) |
O1i—Cu—O3—C11 | −156.66 (9) | O3—C11—C12—C17 | 5.32 (14) |
C5—N1—C1—C2 | 1.30 (15) | C17—C12—C13—O5 | 179.04 (10) |
Cu—N1—C1—C2 | −179.64 (8) | C11—C12—C13—O5 | −0.32 (15) |
N1—C1—C2—C3 | −2.13 (16) | C17—C12—C13—C14 | −0.05 (15) |
N1—C1—C2—C6 | −177.80 (9) | C11—C12—C13—C14 | −179.41 (9) |
C1—C2—C3—C4 | 1.22 (15) | C18—O6—C14—C15 | 11.68 (18) |
C6—C2—C3—C4 | 176.51 (10) | C18—O6—C14—C13 | −167.14 (12) |
C2—C3—C4—C5 | 0.37 (16) | O5—C13—C14—O6 | 1.03 (14) |
C1—N1—C5—C4 | 0.42 (15) | C12—C13—C14—O6 | −179.83 (10) |
Cu—N1—C5—C4 | −178.63 (8) | O5—C13—C14—C15 | −177.85 (10) |
C3—C4—C5—N1 | −1.25 (16) | C12—C13—C14—C15 | 1.29 (16) |
C9—N2—C6—O2 | 1.71 (16) | O6—C14—C15—C16 | −179.62 (11) |
C7—N2—C6—O2 | −178.12 (10) | C13—C14—C15—C16 | −0.87 (17) |
C9—N2—C6—C2 | −179.64 (9) | C14—C15—C16—C17 | −0.82 (17) |
C7—N2—C6—C2 | 0.53 (16) | C15—C16—C17—C12 | 2.06 (17) |
C1—C2—C6—O2 | 55.43 (14) | C13—C12—C17—C16 | −1.62 (16) |
C3—C2—C6—O2 | −119.95 (12) | C11—C12—C17—C16 | 177.74 (10) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H5O···O4 | 0.84 | 1.83 | 2.564 (1) | 145 |
O1—H2O···O4 | 0.84 (1) | 2.01 (2) | 2.803 (1) | 157 (2) |
O1—H1O···O7 | 0.84 (1) | 2.01 (2) | 2.851 (1) | 176 (2) |
O7—H3O···O2 | 0.84 (2) | 2.02 (1) | 2.856 (1) | 174 (2) |
O7—H4O···O6ii | 0.84 (1) | 2.20 (1) | 2.961 (1) | 151 (2) |
O7—H4O···O5ii | 0.84 (1) | 2.33 (2) | 3.009 (1) | 139 (2) |
C3—H3···O4iii | 0.95 | 2.51 | 3.444 (2) | 167 |
C4—H4···O7iii | 0.95 | 2.39 | 3.298 (2) | 159 |
Symmetry codes: (ii) x, −y+3/2, z−1/2; (iii) −x+2, −y+1, −z+1. |