Retracted: catena-Poly[[[diaqua­(6-carboxy­pyridine-2-carboxyl­ato-κ³O,N,O′)gadolin­ium(III)]-μ-pyridine-2,6-dicarboxyl­ato-κ⁴N,O,O′:O′′] tetra­hydrate]

The title compound, [Gd(C₇H₃NO₄)(C₇H₄NO₄)(H₂O)₂]·4H₂O, is isostructural with its La^III, Ce^III, Pr^III, Nd^III, Sm^III and Eu^III analogues. The Gd^III ion is nine-coordinated by two O and one N atoms from a tridentate 6-carboxy­pyridine-2-carboxyl­ate ligand, two O and one N atoms from a tridentate pyridine-2,6-dicarboxyl­ate ligand, one O atom belonging to a neighboring pyridine-2,6-dicarboxyl­ate ligand, and two water mol­ecules. The bridging pyridine-2,6-dicarboxyl­ate ligand gives rise to infinite chains.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.015 Å
• R factor = 0.037
• wR factor = 0.134
• Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.67 Ratio
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2     ..  H30     ..       2.01 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor       O12    -   H28    ...          ?
PLAT482_ALERT_4_B Small D-H..A Angle Rep for O12    ..  O13     ..      85.00 Deg.

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.36 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C3
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C5
PLAT245_ALERT_2_C U(iso) H29     Smaller than U(eq) O13     by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H30     Smaller than U(eq) O13     by ...       0.01 AngSq
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         15
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C6     -   C7     ...       1.53 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H28    ..  O13     ..       2.75 Ang.

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K
PLAT794_ALERT_5_G Check Predicted Bond Valency for Gd1         (2)       1.81

   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

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

---

S1. Comment

The title compound is isostructural with its La^III (Guerriero et al., 1987; Ghosh & Bharadwaj, 2005), Ce^III (Okabe et al., 2002; Ghosh & Bharadwaj, 2003; Rafizadeh et al., 2005; Ramezanipour et al., 2005), Pr^III (Ghosh & Bharadwaj, 2003; Zhao et al., 2005), Nd^III (Miao et al., 1992), Sm^III (Liu et al., 2005; Liu et al., 2006; Rafizadeh et al., 2005; Song et al., 2005) and Eu^III (Brayshaw et al., 2005) analogues.

The Gd^III ion is nine-coordinated by four O and two N atoms from two independent tridentate pyridine-2,6-dicarboxylate ligands, one O atom belonging to a neighboring pyridine-2,6-dicarboxylate ligand and two water molecules (Fig. 1). The bridging pyridine-2,6-dicarboxylate ligand gives rise to infinite chains along the c-axis (Fig. 2). An extensive network of hydrogen bonds exists between the water molecules.

Related literature

The isostructural lanthanide compounds are those with La^III (Guerriero et al., 1987; Ghosh & Bharadwaj, 2005), Ce^III (Okabe et al., 2002; Ghosh & Bharadwaj, 2003; Rafizadeh et al., 2005; Ramezanipour et al., 2005), Pr^III (Ghosh & Bharadwaj, 2003; Zhao et al., 2005), Nd^III (Miao et al., 1992), Sm^III (Liu et al., 2005, 2006; Rafizadeh et al., 2005; Song et al., 2005) and Eu^III (Brayshaw et al., 2005).

S2. Experimental

A mixture of GdCl₃ (0.5 mmol), NaOH (0.5 mmol), pyridine-2,6-dicarboxylic acid (0.5 mmol), H₂O (8 ml) and ethanol (8 ml) in a 25 ml Teflon-lined stainless steel autoclave was kept at 433 K for three days. Colourless crystals were obtained after cooling to room temperature with a yield of 36%. Elemental analysis calculated: C 28.16, H 3.18, N 4.69%; found: C 28.50, H 3.22, N 4.76%.

S3. Refinement

The H atoms of the water molecule were located from difference Fourier maps and were refined with distance restraints of H···H = 1.38 (2)Å and O—H = 0.82 (2) Å. All other H atoms were placed in calculated positions with: a C—H bond distance of 0.93 Å and U_iso(H) = 1.2U_eq(C).

Computing details

Data collection: SMART (Bruker 2001); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.

Figures

	Fig. 1. The asymmetric unit of the title compound showing 30% probability displacement ellipsoids for non-H atoms. Atom O8I is generated by the symmetry code: x, 1/2 - y, 1/2 + z.
	Fig. 2. Part of an infinite chain running along the c-axis.

catena-Poly[[[diaqua(6-carboxypyridine-2-carboxylato- κ³O,N,O')gadolinium(III)]-µ-pyridine- 2,6-dicarboxylato-κ⁴N,O,O':O''] tetrahydrate]

Crystal data

[Gd(C7H3NO4)(C7H4NO4)(H2O)2]·4H2O	F(000) = 1172
Mr = 596.56	Dx = 1.951 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3925 reflections
a = 14.1267 (3) Å	θ = 1.5–26.0°
b = 11.2787 (2) Å	µ = 3.34 mm^−1
c = 13.0162 (2) Å	T = 293 K
β = 101.728 (1)°	Cubic, colourless
V = 2030.59 (6) Å^3	0.10 × 0.10 × 0.10 mm
Z = 4

Data collection

Bruker SMART CCD diffractometer	3925 independent reflections
Radiation source: fine-focus sealed tube	3237 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.033
φ and ω scans	θmax = 26.0°, θmin = 1.5°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −16→16
Tmin = 0.731, Tmax = 0.731	k = −13→13
7168 measured reflections	l = −7→15

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)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.134	H atoms treated by a mixture of independent and constrained refinement
S = 1.00	w = 1/[σ^2(Fo^2) + (0.1152P)^2 + 2.6596P] where P = (Fo^2 + 2Fc^2)/3
3925 reflections	(Δ/σ)max < 0.001
317 parameters	Δρmax = 1.05 e Å^−3
0 restraints	Δρmin = −1.13 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
Gd1	0.26984 (3)	0.29481 (3)	0.64844 (3)	0.0182 (3)
C1	0.4427 (8)	0.5000 (9)	0.6318 (8)	0.031 (2)
C2	0.5030 (7)	0.3903 (10)	0.6329 (8)	0.032 (2)
C3	0.6014 (9)	0.3898 (13)	0.6353 (11)	0.052 (3)
H3	0.6354	0.4605	0.6362	0.063*
C4	0.6477 (11)	0.2826 (13)	0.6365 (17)	0.041 (3)
H4	0.7141	0.2801	0.6399	0.084*
C5	0.5952 (9)	0.1780 (13)	0.6325 (13)	0.055 (4)
H5	0.6253	0.1049	0.6313	0.066*
C6	0.4975 (7)	0.1849 (9)	0.6305 (8)	0.027 (2)
C7	0.4325 (7)	0.0764 (9)	0.6274 (8)	0.026 (2)
C8	0.1194 (6)	0.5248 (8)	0.6735 (7)	0.0199 (18)
C9	0.1269 (6)	0.5389 (7)	0.5597 (6)	0.0150 (15)
C10	0.0915 (7)	0.6395 (8)	0.5001 (7)	0.0239 (19)
H10	0.0641	0.7026	0.5298	0.029*
C11	0.0990 (7)	0.6412 (8)	0.3934 (7)	0.026 (2)
H11	0.0772	0.7068	0.3520	0.031*
C12	0.1382 (6)	0.5472 (7)	0.3510 (6)	0.0206 (17)
H12	0.1411	0.5463	0.2803	0.025*
C13	0.1740 (6)	0.4515 (7)	0.4171 (6)	0.0163 (16)
C14	0.2257 (6)	0.3477 (7)	0.3807 (7)	0.0167 (17)
N1	0.4519 (6)	0.2884 (6)	0.6323 (6)	0.0227 (18)
N2	0.1687 (5)	0.4485 (6)	0.5185 (5)	0.0140 (13)
O1	0.3562 (5)	0.4925 (6)	0.6348 (5)	0.0286 (15)
O2	0.4846 (6)	0.5978 (7)	0.6261 (7)	0.049 (2)
H2	0.4491	0.6558	0.6226	0.073*
O3	0.3440 (5)	0.0970 (6)	0.6299 (5)	0.0265 (14)
O4	0.4693 (5)	−0.0207 (6)	0.6241 (7)	0.0424 (19)
O5	0.0799 (6)	0.6041 (6)	0.7145 (5)	0.0329 (16)
O6	0.1550 (5)	0.4297 (5)	0.7180 (4)	0.0245 (14)
O7	0.2736 (5)	0.2815 (5)	0.4534 (5)	0.0202 (14)
O8	0.2190 (5)	0.3336 (6)	0.2838 (4)	0.0216 (13)
O9	0.1254 (5)	0.1838 (6)	0.5631 (5)	0.0284 (15)
O10	0.3672 (6)	0.3476 (7)	0.8247 (5)	0.0405 (19)
O11	0.9704 (6)	0.0577 (6)	0.5986 (6)	0.0370 (18)
O12	0.7979 (9)	0.4016 (10)	0.9161 (12)	0.090 (4)
O13	0.3766 (9)	0.7743 (10)	0.6153 (14)	0.092 (4)
O14	0.0414 (5)	0.3081 (6)	0.8505 (6)	0.0277 (16)
H21	0.125 (12)	0.205 (12)	0.503 (5)	0.080*
H22	0.085 (9)	0.134 (11)	0.573 (10)	0.080*
H23	0.407 (8)	0.401 (11)	0.839 (10)	0.080*
H24	0.335 (10)	0.333 (15)	0.868 (9)	0.080*
H25	0.968 (12)	0.086 (10)	0.655 (6)	0.080*
H26	0.954 (12)	−0.014 (6)	0.588 (10)	0.080*
H27	0.855 (4)	0.419 (16)	0.918 (10)	0.080*
H28	0.786 (10)	0.398 (17)	0.978 (6)	0.080*
H29	0.383 (11)	0.828 (12)	0.660 (11)	0.080*
H30	0.323 (6)	0.744 (14)	0.603 (13)	0.080*
H31	0.005 (11)	0.252 (10)	0.843 (11)	0.080*
H32	0.067 (11)	0.324 (13)	0.802 (8)	0.080*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Gd1	0.0194 (4)	0.0192 (4)	0.0153 (4)	0.00107 (14)	0.0021 (2)	0.00124 (13)
C1	0.039 (6)	0.023 (5)	0.032 (5)	−0.006 (4)	0.006 (4)	0.004 (4)
C2	0.026 (5)	0.036 (6)	0.032 (5)	−0.012 (4)	0.004 (4)	0.002 (4)
C3	0.031 (6)	0.054 (8)	0.075 (9)	−0.016 (6)	0.019 (6)	−0.006 (6)
C4	0.038 (5)	0.037 (5)	0.046 (5)	−0.001 (5)	0.007 (5)	−0.001 (5)
C5	0.024 (6)	0.051 (7)	0.093 (11)	−0.001 (6)	0.019 (7)	−0.015 (8)
C6	0.014 (5)	0.033 (5)	0.033 (5)	−0.002 (4)	0.001 (4)	−0.003 (4)
C7	0.016 (5)	0.032 (5)	0.030 (5)	−0.001 (4)	0.003 (4)	0.001 (4)
C8	0.019 (4)	0.022 (4)	0.018 (4)	0.001 (3)	0.004 (3)	−0.001 (3)
C9	0.015 (4)	0.012 (4)	0.017 (4)	0.002 (3)	0.003 (3)	−0.001 (3)
C10	0.031 (5)	0.020 (4)	0.021 (4)	0.008 (4)	0.006 (4)	0.001 (3)
C11	0.033 (5)	0.024 (5)	0.018 (4)	0.007 (4)	−0.003 (4)	0.006 (3)
C12	0.027 (5)	0.021 (4)	0.012 (4)	0.006 (3)	0.001 (3)	0.002 (3)
C13	0.016 (4)	0.017 (4)	0.015 (4)	−0.003 (3)	0.001 (3)	−0.002 (3)
C14	0.017 (4)	0.017 (4)	0.015 (4)	0.001 (3)	0.002 (3)	−0.001 (3)
N1	0.020 (4)	0.028 (4)	0.019 (4)	0.000 (3)	0.002 (3)	0.000 (3)
N2	0.014 (3)	0.014 (3)	0.013 (3)	0.003 (3)	0.001 (3)	0.002 (3)
O1	0.028 (4)	0.020 (3)	0.036 (4)	−0.008 (3)	0.001 (3)	0.003 (3)
O2	0.049 (5)	0.037 (4)	0.052 (5)	−0.022 (4)	−0.009 (4)	0.008 (4)
O3	0.027 (4)	0.018 (3)	0.034 (4)	0.001 (3)	0.004 (3)	0.002 (3)
O4	0.033 (4)	0.023 (4)	0.069 (5)	0.013 (3)	0.005 (4)	−0.002 (4)
O5	0.052 (5)	0.024 (3)	0.027 (3)	0.016 (3)	0.018 (3)	0.002 (3)
O6	0.038 (4)	0.023 (3)	0.015 (3)	0.012 (3)	0.010 (3)	0.004 (2)
O7	0.027 (4)	0.022 (3)	0.012 (3)	0.011 (2)	0.003 (3)	0.002 (2)
O8	0.029 (4)	0.021 (3)	0.013 (3)	0.006 (3)	0.001 (3)	−0.002 (2)
O9	0.032 (4)	0.037 (4)	0.015 (3)	−0.010 (3)	0.002 (3)	0.005 (3)
O10	0.046 (5)	0.056 (5)	0.017 (3)	−0.032 (4)	0.000 (3)	−0.001 (3)
O11	0.051 (5)	0.034 (4)	0.032 (4)	−0.014 (3)	0.025 (4)	−0.002 (3)
O12	0.062 (7)	0.047 (6)	0.148 (12)	0.013 (5)	−0.011 (7)	−0.004 (7)
O13	0.066 (8)	0.043 (6)	0.163 (14)	0.000 (5)	0.013 (9)	−0.004 (7)
O14	0.026 (4)	0.033 (4)	0.023 (4)	−0.002 (3)	0.002 (3)	0.001 (3)

Geometric parameters (Å, º)

Gd1—O9	2.458 (7)	C9—N2	1.343 (10)
Gd1—O3	2.497 (6)	C9—C10	1.408 (11)
Gd1—O8^i	2.496 (6)	C10—C11	1.414 (12)
Gd1—O10	2.496 (6)	C10—H10	0.930
Gd1—O6	2.523 (6)	C11—C12	1.363 (13)
Gd1—O7	2.554 (6)	C11—H11	0.930
Gd1—O1	2.566 (6)	C12—C13	1.409 (11)
Gd1—N1	2.624 (9)	C12—H12	0.930
Gd1—N2	2.631 (6)	C13—N2	1.338 (10)
C1—O1	1.232 (13)	C13—C14	1.506 (11)
C1—O2	1.261 (13)	C14—O8	1.256 (10)
C1—C2	1.501 (15)	C14—O7	1.285 (10)
C2—N1	1.356 (12)	O2—H2	0.820
C2—C3	1.383 (16)	O8—Gd1^ii	2.496 (6)
C3—C4	1.37 (2)	O9—H21	0.82 (9)
C3—H3	0.930	O9—H22	0.83 (12)
C4—C5	1.39 (2)	O10—H23	0.82 (13)
C4—H4	0.930	O10—H24	0.81 (13)
C5—C6	1.377 (16)	O11—H25	0.81 (9)
C5—H5	0.930	O11—H26	0.85 (7)
C6—N1	1.335 (13)	O12—H27	0.83 (9)
C6—C7	1.526 (13)	O12—H28	0.86 (9)
C7—O4	1.216 (12)	O13—H29	0.83 (15)
C7—O3	1.278 (12)	O13—H30	0.82 (10)
C8—O5	1.232 (11)	O14—H31	0.81 (12)
C8—O6	1.273 (10)	O14—H32	0.81 (14)
C8—C9	1.515 (11)
O9—Gd1—O3	80.1 (2)	C6—C5—H5	120.7
O9—Gd1—O8^i	72.1 (2)	N1—C6—C5	122.2 (11)
O3—Gd1—O8^i	74.7 (2)	N1—C6—C7	114.4 (9)
O9—Gd1—O10	142.0 (2)	C5—C6—C7	123.4 (10)
O3—Gd1—O10	98.0 (3)	O4—C7—O3	126.3 (9)
O8^i—Gd1—O10	70.9 (2)	O4—C7—C6	117.6 (9)
O9—Gd1—O6	86.2 (2)	O3—C7—C6	116.0 (8)
O3—Gd1—O6	152.5 (2)	O5—C8—O6	125.9 (8)
O8^i—Gd1—O6	78.4 (2)	O5—C8—C9	118.4 (8)
O10—Gd1—O6	78.5 (3)	O6—C8—C9	115.7 (7)
O9—Gd1—O7	72.8 (2)	N2—C9—C10	121.9 (7)
O3—Gd1—O7	76.0 (2)	N2—C9—C8	115.7 (7)
O8^i—Gd1—O7	137.3 (2)	C10—C9—C8	122.3 (7)
O10—Gd1—O7	144.0 (2)	C11—C10—C9	117.5 (8)
O6—Gd1—O7	122.46 (19)	C11—C10—H10	121.2
O9—Gd1—O1	140.7 (2)	C9—C10—H10	121.3
O3—Gd1—O1	123.7 (2)	C12—C11—C10	120.3 (8)
O8^i—Gd1—O1	139.7 (2)	C12—C11—H11	119.9
O10—Gd1—O1	71.0 (2)	C10—C11—H11	119.8
O6—Gd1—O1	81.4 (2)	C11—C12—C13	118.3 (8)
O7—Gd1—O1	82.9 (2)	C11—C12—H12	120.8
O9—Gd1—N1	133.4 (2)	C13—C12—H12	120.9
O3—Gd1—N1	62.0 (2)	N2—C13—C12	122.4 (7)
O8^i—Gd1—N1	117.9 (2)	N2—C13—C14	114.8 (7)
O10—Gd1—N1	73.4 (3)	C12—C13—C14	122.7 (7)
O6—Gd1—N1	139.3 (2)	O8—C14—O7	125.9 (7)
O7—Gd1—N1	72.5 (2)	O8—C14—C13	118.2 (7)
O1—Gd1—N1	62.0 (2)	O7—C14—C13	115.9 (7)
O9—Gd1—N2	75.7 (2)	C6—N1—C2	118.9 (9)
O3—Gd1—N2	135.2 (2)	C6—N1—Gd1	120.6 (6)
O8^i—Gd1—N2	129.7 (2)	C2—N1—Gd1	120.4 (6)
O10—Gd1—N2	124.0 (3)	C9—N2—C13	119.4 (7)
O6—Gd1—N2	61.85 (19)	C9—N2—Gd1	118.0 (5)
O7—Gd1—N2	61.20 (19)	C13—N2—Gd1	121.2 (5)
O1—Gd1—N2	65.6 (2)	C1—O1—Gd1	123.4 (6)
N1—Gd1—N2	112.3 (2)	C1—O2—H2	114.00
O1—C1—O2	122.8 (10)	C7—O3—Gd1	126.7 (6)
O1—C1—C2	120.5 (9)	C8—O6—Gd1	124.6 (5)
O2—C1—C2	116.7 (10)	C14—O7—Gd1	125.7 (5)
N1—C2—C3	121.8 (11)	C14—O8—Gd1^ii	144.0 (5)
N1—C2—C1	113.4 (8)	Gd1—O9—H21	98 (10)
C3—C2—C1	124.7 (10)	Gd1—O9—H22	144 (9)
C2—C3—C4	118.6 (12)	H21—O9—H22	118 (13)
C2—C3—H3	120.8	Gd1—O10—H23	127 (10)
C4—C3—H3	120.6	Gd1—O10—H24	108 (10)
C5—C4—C3	119.8 (14)	H23—O10—H24	117 (7)
C5—C4—H4	120.1	H25—O11—H26	118 (6)
C3—C4—H4	120.1	H27—O12—H28	111 (13)
C4—C5—C6	118.6 (13)	H29—O13—H30	114 (16)
C4—C5—H5	120.7	H31—O14—H32	118 (7)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···O13	0.82	1.68	2.495 (9)	180
O9—H21···O14^ii	0.82 (9)	2.09 (10)	2.782 (10)	141 (13)
O9—H22···O11^iii	0.83 (12)	1.92 (13)	2.728 (10)	165 (16)
O10—H23···O4^iv	0.82 (13)	1.93 (12)	2.713 (10)	160 (17)
O10—H24···O7^i	0.81 (13)	2.01 (8)	2.752 (9)	152 (17)
O11—H25···O5^v	0.81 (9)	1.96 (7)	2.719 (9)	156 (14)
O11—H26···O14^v	0.85 (7)	2.15 (9)	2.905 (10)	147 (13)
O12—H27···O11^i	0.83 (9)	2.59 (12)	3.072 (15)	119 (11)
O12—H28···O13^v	0.86 (9)	2.75 (15)	2.810 (18)	85 (10)
O13—H29···O4^vi	0.83 (15)	2.20 (14)	2.649 (14)	114 (13)
O13—H30···O12^iv	0.82 (10)	2.44 (16)	2.810 (18)	108 (14)
O14—H31···O5^vii	0.81 (12)	2.10 (13)	2.891 (10)	165 (13)

Symmetry codes: (i) x, −y+1/2, z+1/2; (ii) x, −y+1/2, z−1/2; (iii) x−1, y, z; (iv) −x+1, y+1/2, −z+3/2; (v) −x+1, y−1/2, −z+3/2; (vi) x, y+1, z; (vii) −x, y−1/2, −z+3/2.