Bis(2,6-di­methyl­anilinium) di­aqua­bis­(di­hydrogen diphosphato-κ²O,O′)cobaltate(II)

In the title compound, (C₈H₁₂N)₂[Co(H₂P₂O₇)₂(H₂O)₂], the Co²⁺ ion lies on a crystallographic inversion centre and adopts a slightly distorted octa­hedral CoO₆ coordination geometry arising from two chelating diphosphate [H₂P₂O₇]²⁻ ligands and two trans water mol­ecules. In the crystal, the components are linked by O—H...O, N—H...O and C—H...O hydrogen bonds and weak aromatic π–π stacking [shortest centroid–centroid separation = 3.778 (2) Å] inter­actions. (001) layers of alternating organic cations and complex inorganic anions are apparent.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.061
• wR factor = 0.168
• Data-to-parameter ratio = 35.4

checkCIF/PLATON results

No syntax errors found



Alert level C
RADNW01_ALERT_1_C  The radiation wavelength lies outside the expected range
            for the supplied radiation type. Expected range 0.56080-0.56085
            Wavelength given =    0.56087
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given .....     Please Do !
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.504 Check
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         45
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.55 eA-3
PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density      -1.57 eA-3
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on    Co1       1.40 eA-3
PLAT975_ALERT_2_C Positive Residual Density at 0.79A from O1W    .       1.36 eA-3
PLAT975_ALERT_2_C Positive Residual Density at 0.86A from O5     .       1.29 eA-3
PLAT975_ALERT_2_C Positive Residual Density at 0.75A from O7     .       1.28 eA-3

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          3 Note
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF     Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          5 Why ?
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)        293 Check
PLAT200_ALERT_1_G Reported   _diffrn_ambient_temperature ..... (K)        293 Check
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          6 Do !
            O1  -CO1 -O1  -P1      1.00  0.00   2.666   1.555   1.555   1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         18 Do !
            O5  -CO1 -O5  -P2      9.00  0.00   2.666   1.555   1.555   1.555
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2
PLAT793_ALERT_4_G The Model has Chirality at P1           (Verify)          R
PLAT793_ALERT_4_G The Model has Chirality at P2           (Verify)          R
PLAT794_ALERT_5_G Tentative Bond Valency for Co1     (IX)    .....       1.49 Note
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          3 Note
PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) .....          1 Why ?
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         85

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  10 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  15 ALERT level G = General information/check it is not something unexpected

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check

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S1. Comment

The present work is a part of our investigation of diphosphate materials of mixed organic-metal cations. Here, we report a new synthesized one: (C₈H₁₂N)₂[Co(H₂P₂O₇)₂(H₂O)₂] (I).

The asymmetric unit of (I) is made up of a half of mononuclear [Co(H₂P₂O₇)₂(H₂O)₂]^2- moiety and one of 2,6-xylidinium cation. As Co²⁺ ion lie on inversion centre, the complete formula unit is generated by this element of symmetry (Fig. 1).

The inorganic component is made up of anionic monomeric units of formula [Co(H₂P₂O₇)₂(H₂O)₂]^2-, in which the six-coordinated cobalt (II) ions are linked by means of O—H···O (with 2.505 (3) Å < O···O < 2.947 (3) Å see Table 1) hydrogen bonds to develop anionic layers running perpendicular to c axis. Similar [M(H₂P₂O₇)₂(H₂O)₂]^2n- two-dimensional topological framework can be also found in the previously reported diphosphate materials (Selmi et al., 2006, 2009; Elboulali et al., 2013a,b). The cobalt (II) complex adopts a distorted octahedral where the four O atoms of diphospahte bidentate ligand (O1, O5, O1ⁱ and O5ⁱ with (i); -x + 1, -y + 1, -z + 1) fill the equatorial positions and the two symmetry equivalent O atoms of water molecules (O1W, O1Wⁱ with (i); -x + 1, -y + 1, -z + 1) occupy the apical ones. The bond distances and angles in CoO₆ are sufficiently close to those found in the related M^IIO₆ complexes featuring the chelating diphosphate ligand (Ahmed et al., 2006; Elboulali et al., 2013a, 2013b; Essehli et al., 2006; Gharbi et al., 1994; Gharbi et al., 2004; Selmi et al., 2006 and 2009).

Two phosphorous atoms are tetrahedrally coordinated and covalently linked through O4 to form a P₂O₇ group with bent geometry (P1–O4–P2 = 129.66 (12) °) and quasi-eclipsed conformation as confirmed by the torsion angle values 11.66°, 5.76° and 7.16° respectively of O5—P2—P1—O1, O7—P2—P1—O3 and O6—P2—P1—O2.

In the crystal of 1, the 2,6-xylidinium cations are linked by means N—H···O and C—H···O hydrogen bonds to inorganic layers thanks to NH₃ group of the protonated cations (Fig. 2). It's to be noted that two adjacent cations interact by weak π···π stacking interactions (values of the inter-planar distances of 3.778 (2) Å).

Related literature

For related structures, see: Ahmed et al. (2006); Selmi et al. (2006, 2009); Gharbi et al. (1994, 2004); Gharbi & Jouini (2004); Elboulali et al. (2013a,b); Essehli et al. (2006).

S2. Experimental

Pink blocks of the title compound were grown at room temperature by slow evaporation from water-ethanol (80/20) solution containing a stoichiometric mixture of CoCl₂·6H₂O (0.12 mg, 0.5 mmol), 2,6-xylidine (0.12 mL,1 mmol) and N₄P₂O₇.10H₂O (0.45 mg, 1 mmol) dissolved in 2 ml of hydrochloric acid solution (2M).

S3. Refinement

Due to poor quality of the crystal when being diffracted, some bad reflections (with (Iobs-Icalc)/SigmaW > 10) are observed. For the final refinement they are omitted. H atoms attached to C, O and N atoms were fixed geometrically and treated as riding, with C—H = 0.93 Å with U_iso(H) = 1.2Ueq(C) for aromatic ring and C—H = 0.96 Å and N—H = 0.89 Å respectively for CH₃ and NH₃ cation radicals and O—H = 0.82 Å for diphosphoric anion with U_iso(H) = 1.5Ueq(C, O or N). The water H atoms were refined using restraints [O—H = 0.85 (1) A °, H···H = 1.44 (2) A ° and U_iso(H) = 1.5Ueq(O)].

Computing details

Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS (Enraf–Nonius, 1994); data reduction: XCAD4 (Harms & Wocadlo, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: WinGX (Farrugia, 2012).

Figures

	Fig. 1. An ORTEP view of (I) with displacement ellipsoids drawn at the 30% probability level. H atoms are represented as small spheres of arbitrary radii. Hydrogen bonds are represented as dashed lines. [Symmetry code: (i) 1 - x, 1 - y, 1 - z.]
	Fig. 2. Perspetive view of crystal packing of (I). The H-atoms not involved in H-bonding are omitted.

Bis(2,6-dimethylanilinium) diaquabis(dihydrogen diphosphato-κ²O,O')cobaltate(II)

Crystal data

(C8H12N)2[Co(H2P2O7)2(H2O)2]	Z = 1
Mr = 691.25	F(000) = 357
Triclinic, P1	Dx = 1.653 Mg m^−3
a = 7.320 (3) Å	Ag Kα radiation, λ = 0.56087 Å
b = 7.584 (4) Å	Cell parameters from 25 reflections
c = 13.413 (2) Å	θ = 9–11°
α = 85.35 (3)°	µ = 0.48 mm^−1
β = 75.56 (2)°	T = 293 K
γ = 74.42 (5)°	Prism, pink
V = 694.5 (5) Å^3	0.40 × 0.30 × 0.20 mm

Data collection

Enraf–Nonius CAD-4 diffractometer	5514 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.080
Graphite monochromator	θmax = 28.0°, θmin = 2.2°
non–profiled ω scans	h = −12→12
Absorption correction: ψ scan (North et al., 1968)	k = −12→12
Tmin = 0.799, Tmax = 0.982	l = −5→22
9085 measured reflections	2 standard reflections every 120 min
6683 independent reflections	intensity decay: 5%

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.061	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.168	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0826P)^2 + 0.9452P] where P = (Fo^2 + 2Fc^2)/3
6683 reflections	(Δ/σ)max = 0.005
189 parameters	Δρmax = 1.57 e Å^−3
3 restraints	Δρmin = −0.82 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.5000	0.5000	0.5000	0.01796 (9)
P1	0.69129 (7)	0.72084 (7)	0.63065 (4)	0.01948 (10)
P2	0.80524 (7)	0.75466 (7)	0.40670 (4)	0.01867 (10)
O1	0.5727 (2)	0.5931 (2)	0.62242 (13)	0.0242 (3)
O2	0.8322 (3)	0.6463 (2)	0.70245 (15)	0.0287 (3)
H2	0.8794	0.5361	0.6937	0.043*
O3	0.5808 (3)	0.9121 (2)	0.66208 (16)	0.0306 (4)
O4	0.8430 (2)	0.7284 (3)	0.52092 (14)	0.0274 (3)
O5	0.6535 (2)	0.6611 (2)	0.40048 (13)	0.0245 (3)
O6	1.0029 (2)	0.6880 (2)	0.33643 (15)	0.0281 (3)
O7	0.7321 (3)	0.9654 (2)	0.39394 (17)	0.0308 (4)
H7	0.6270	0.9903	0.3778	0.046*
O1W	0.7487 (2)	0.2730 (2)	0.49181 (18)	0.0327 (4)
H1W1	0.748 (6)	0.178 (4)	0.462 (3)	0.049*
H2W1	0.865 (4)	0.291 (5)	0.477 (3)	0.049*
N1	0.3681 (3)	0.7717 (3)	0.26576 (15)	0.0258 (3)
H1A	0.3675	0.8804	0.2865	0.039*
H1B	0.4577	0.6849	0.2885	0.039*
H1C	0.2511	0.7508	0.2908	0.039*
C1	0.4143 (4)	0.7700 (4)	0.15241 (18)	0.0291 (4)
C2	0.2798 (5)	0.8852 (4)	0.1038 (2)	0.0367 (5)
C3	0.3238 (7)	0.8820 (6)	−0.0032 (3)	0.0530 (9)
H3	0.2364	0.9570	−0.0382	0.064*
C4	0.4949 (8)	0.7695 (7)	−0.0583 (2)	0.0616 (12)
H4	0.5210	0.7680	−0.1298	0.074*
C5	0.6260 (6)	0.6602 (6)	−0.0078 (2)	0.0540 (10)
H5	0.7416	0.5865	−0.0457	0.065*
C6	0.5902 (5)	0.6569 (4)	0.0994 (2)	0.0378 (6)
C7	0.0963 (5)	1.0126 (5)	0.1621 (3)	0.0477 (7)
H7A	0.0077	0.9431	0.1985	0.072*
H7B	0.0364	1.0961	0.1147	0.072*
H7C	0.1273	1.0802	0.2102	0.072*
C8	0.7374 (5)	0.5355 (6)	0.1532 (3)	0.0556 (9)
H8A	0.8042	0.6090	0.1783	0.083*
H8B	0.8302	0.4477	0.1057	0.083*
H8C	0.6715	0.4726	0.2100	0.083*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.01549 (15)	0.01757 (15)	0.02352 (17)	−0.00720 (11)	−0.00640 (12)	−0.00003 (12)
P1	0.0174 (2)	0.01835 (19)	0.0248 (2)	−0.00437 (15)	−0.00820 (16)	−0.00249 (16)
P2	0.01319 (18)	0.01767 (19)	0.0260 (2)	−0.00567 (14)	−0.00438 (15)	−0.00018 (16)
O1	0.0256 (7)	0.0265 (7)	0.0252 (7)	−0.0133 (5)	−0.0071 (5)	−0.0016 (5)
O2	0.0286 (7)	0.0271 (7)	0.0330 (8)	−0.0007 (6)	−0.0171 (6)	−0.0051 (6)
O3	0.0286 (7)	0.0206 (6)	0.0450 (10)	−0.0003 (6)	−0.0174 (7)	−0.0082 (6)
O4	0.0206 (6)	0.0389 (8)	0.0276 (7)	−0.0137 (6)	−0.0087 (5)	0.0010 (6)
O5	0.0236 (6)	0.0279 (7)	0.0279 (7)	−0.0154 (5)	−0.0083 (5)	0.0032 (5)
O6	0.0176 (6)	0.0248 (7)	0.0369 (9)	−0.0044 (5)	0.0010 (6)	0.0012 (6)
O7	0.0235 (7)	0.0185 (6)	0.0539 (11)	−0.0040 (5)	−0.0166 (7)	−0.0014 (6)
O1W	0.0191 (6)	0.0259 (7)	0.0549 (12)	−0.0031 (6)	−0.0118 (7)	−0.0099 (7)
N1	0.0265 (8)	0.0297 (8)	0.0232 (8)	−0.0104 (7)	−0.0062 (6)	0.0003 (6)
C1	0.0362 (11)	0.0345 (10)	0.0227 (9)	−0.0204 (9)	−0.0061 (8)	0.0002 (8)
C2	0.0475 (14)	0.0433 (13)	0.0310 (11)	−0.0272 (12)	−0.0166 (10)	0.0089 (10)
C3	0.078 (3)	0.068 (2)	0.0340 (14)	−0.045 (2)	−0.0286 (16)	0.0146 (14)
C4	0.099 (3)	0.080 (3)	0.0228 (12)	−0.057 (3)	−0.0082 (16)	0.0011 (14)
C5	0.070 (2)	0.065 (2)	0.0286 (13)	−0.0376 (19)	0.0110 (14)	−0.0132 (13)
C6	0.0413 (13)	0.0433 (13)	0.0295 (11)	−0.0205 (11)	0.0030 (10)	−0.0084 (10)
C7	0.0455 (16)	0.0484 (17)	0.0554 (19)	−0.0149 (13)	−0.0249 (15)	0.0147 (14)
C8	0.0376 (15)	0.061 (2)	0.057 (2)	−0.0017 (15)	0.0009 (14)	−0.0131 (17)

Geometric parameters (Å, º)

Co1—O5^i	2.0645 (18)	N1—H1B	0.8900
Co1—O5	2.0645 (18)	N1—H1C	0.8900
Co1—O1	2.0744 (17)	C1—C2	1.386 (4)
Co1—O1^i	2.0744 (17)	C1—C6	1.396 (4)
Co1—O1W^i	2.130 (2)	C2—C3	1.391 (4)
Co1—O1W	2.130 (2)	C2—C7	1.500 (5)
P1—O1	1.4905 (17)	C3—C4	1.383 (7)
P1—O3	1.495 (2)	C3—H3	0.9300
P1—O2	1.5505 (18)	C4—C5	1.369 (7)
P1—O4	1.6151 (19)	C4—H4	0.9300
P2—O5	1.4910 (17)	C5—C6	1.395 (4)
P2—O6	1.4971 (18)	C5—H5	0.9300
P2—O7	1.5529 (19)	C6—C8	1.509 (6)
P2—O4	1.6110 (19)	C7—H7A	0.9600
O2—H2	0.8200	C7—H7B	0.9600
O7—H7	0.8200	C7—H7C	0.9600
O1W—H1W1	0.856 (18)	C8—H8A	0.9600
O1W—H2W1	0.867 (18)	C8—H8B	0.9600
N1—C1	1.473 (3)	C8—H8C	0.9600
N1—H1A	0.8900
O5^i—Co1—O5	180.0	C1—N1—H1B	109.5
O5^i—Co1—O1	90.34 (7)	H1A—N1—H1B	109.5
O5—Co1—O1	89.66 (7)	C1—N1—H1C	109.5
O5^i—Co1—O1^i	89.66 (7)	H1A—N1—H1C	109.5
O5—Co1—O1^i	90.34 (7)	H1B—N1—H1C	109.5
O1—Co1—O1^i	180.0	C2—C1—C6	123.4 (3)
O5^i—Co1—O1W^i	93.83 (8)	C2—C1—N1	117.4 (2)
O5—Co1—O1W^i	86.17 (8)	C6—C1—N1	119.2 (2)
O1—Co1—O1W^i	92.18 (8)	C1—C2—C3	117.1 (3)
O1^i—Co1—O1W^i	87.82 (8)	C1—C2—C7	122.5 (3)
O5^i—Co1—O1W	86.17 (8)	C3—C2—C7	120.4 (3)
O5—Co1—O1W	93.83 (8)	C4—C3—C2	121.2 (4)
O1—Co1—O1W	87.82 (8)	C4—C3—H3	119.4
O1^i—Co1—O1W	92.18 (8)	C2—C3—H3	119.4
O1W^i—Co1—O1W	180.0	C5—C4—C3	120.0 (3)
O1—P1—O3	116.44 (11)	C5—C4—H4	120.0
O1—P1—O2	112.85 (11)	C3—C4—H4	120.0
O3—P1—O2	107.98 (11)	C4—C5—C6	121.5 (4)
O1—P1—O4	108.32 (10)	C4—C5—H5	119.2
O3—P1—O4	108.67 (12)	C6—C5—H5	119.2
O2—P1—O4	101.45 (10)	C5—C6—C1	116.8 (3)
O5—P2—O6	116.77 (11)	C5—C6—C8	120.5 (3)
O5—P2—O7	111.33 (10)	C1—C6—C8	122.8 (3)
O6—P2—O7	109.58 (11)	C2—C7—H7A	109.5
O5—P2—O4	109.55 (9)	C2—C7—H7B	109.5
O6—P2—O4	104.85 (10)	H7A—C7—H7B	109.5
O7—P2—O4	103.77 (11)	C2—C7—H7C	109.5
P1—O1—Co1	133.68 (10)	H7A—C7—H7C	109.5
P1—O2—H2	109.5	H7B—C7—H7C	109.5
P2—O4—P1	129.66 (11)	C6—C8—H8A	109.5
P2—O5—Co1	134.76 (11)	C6—C8—H8B	109.5
P2—O7—H7	109.5	H8A—C8—H8B	109.5
Co1—O1W—H1W1	116 (3)	C6—C8—H8C	109.5
Co1—O1W—H2W1	120 (3)	H8A—C8—H8C	109.5
H1W1—O1W—H2W1	111 (3)	H8B—C8—H8C	109.5
C1—N1—H1A	109.5
O3—P1—O1—Co1	99.39 (16)	O1—Co1—O5—P2	17.64 (15)
O2—P1—O1—Co1	−134.89 (14)	O1^i—Co1—O5—P2	−162.36 (15)
O4—P1—O1—Co1	−23.38 (17)	O1W^i—Co1—O5—P2	109.84 (16)
O5^i—Co1—O1—P1	178.85 (15)	O1W—Co1—O5—P2	−70.16 (16)
O5—Co1—O1—P1	−1.15 (15)	C6—C1—C2—C3	1.6 (4)
O1^i—Co1—O1—P1	10 (100)	N1—C1—C2—C3	−179.6 (2)
O1W^i—Co1—O1—P1	−87.30 (15)	C6—C1—C2—C7	−176.8 (3)
O1W—Co1—O1—P1	92.70 (15)	N1—C1—C2—C7	2.0 (4)
O5—P2—O4—P1	−35.28 (19)	C1—C2—C3—C4	−0.4 (5)
O6—P2—O4—P1	−161.35 (15)	C7—C2—C3—C4	178.1 (3)
O7—P2—O4—P1	83.69 (17)	C2—C3—C4—C5	−0.9 (6)
O1—P1—O4—P2	47.67 (18)	C3—C4—C5—C6	1.0 (6)
O3—P1—O4—P2	−79.70 (17)	C4—C5—C6—C1	0.1 (5)
O2—P1—O4—P2	166.66 (15)	C4—C5—C6—C8	−179.8 (4)
O6—P2—O5—Co1	114.85 (16)	C2—C1—C6—C5	−1.5 (4)
O7—P2—O5—Co1	−118.29 (16)	N1—C1—C6—C5	179.7 (2)
O4—P2—O5—Co1	−4.09 (18)	C2—C1—C6—C8	178.5 (3)
O5^i—Co1—O5—P2	−89 (100)	N1—C1—C6—C8	−0.3 (4)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···O6^ii	0.82	1.72	2.532 (3)	174
O7—H7···O3^iii	0.82	1.70	2.505 (3)	167
O1W—H2W1···O4^ii	0.87 (2)	2.11 (2)	2.947 (3)	161 (4)
O1W—H1W1···O7^iv	0.86 (2)	1.96 (2)	2.813 (3)	177 (4)
N1—H1C···O6^v	0.89	1.94	2.828 (3)	175
N1—H1A···O3^iii	0.89	1.93	2.805 (3)	168
N1—H1B···O5	0.89	2.29	3.005 (3)	138
N1—H1B···O1^i	0.89	2.37	3.016 (3)	129
C7—H7C···O2^iii	0.96	2.58	3.497 (5)	160
C7—H7A···O6^v	0.96	2.57	3.343 (4)	138

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y+1, −z+1; (iii) −x+1, −y+2, −z+1; (iv) x, y−1, z; (v) x−1, y, z.