catena-Poly[[[diaqua­calcium(II)]bis­[μ-2-(pyridinium-1-yl)butane­dioato-κO¹:O⁴]] 2.5-hydrate]

In the title calcium carboxyl­ate, {[Ca(C₉H₈NO₄)₂(H₂O)₂]·2.5H₂O}_n, prepared by the inter­action of sodium 2-(pyridinium-1-yl)butane­dioate with CaCl₂·6H₂O in water, adjacent Ca²⁺ ions are joined by a pair of racemic 2-(pyridinium-1-yl)butane­dioate anions, forming coordination polymer strands which are further extended into a three-dimensional structure by hydrogen bonds between pendant O atoms of the carboxyl­ate groups and water mol­ecules.

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.056
• wR factor = 0.144
• Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.11 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Ca1
PLAT417_ALERT_2_C Short Inter D-H..H-D       H40B   ..  H50B    ..       2.10 Ang.
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.12 Ratio

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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S1. Comment

As depicted in Fig. 1, the Ca atom in the title compound, (I), is in a distorted octahedral environment with four O atoms from the carboxylate groups of four different 2-(pyridinium-1-yl)butanedioate (L) ligands lying on the equatorial plane, and the two aqua ligands occupying the axial positions. Although the Ca—O bond lengths [2.320–2.420 (3) Å] are normal, the angles O1W—Ca1—O2W of 157.27 (11)° and O5—Ca1—O7ⁱ of 162.23 (10)° (symmetry code as in Table 1) deviate drastically from linearity. In addition, it should be noted that the carboxylate groups of L act in different coordination modes: one is in a mono-syn mode and the other in a mono-anti-skew mode with the Ca atom 0.6903 Å above the plane of the carboxylate group. With adjacent Ca atoms bridged by a pair of racemic L molecules, compound (I) displays a one-dimensional strand structure, as shown in Fig. 2.

The strands are extended into a layer by hydrogen bonds between pendent O atoms of carboxylate groups and water solvent molecules (Fig. 3). In constructing the layer, atom O3W, which is located at an inversion center, acts as hydrogen-bond donor to two pendent O atoms of two carboxylate groups from two strands [O3W···O2^v = 2.936 (3) Å; symmetry code (v) as in Table 2 and −x, 1 − y, z + 1/2 Please check: Table 2 (and PLATON only give on hydrogen bond with O3W as donor] and hydrogen-bond acceptor to an aqua ligand of the third strand [O3W···O2W = 2.951 (3) Å]. Different layers are connected into a three-dimensional structure through various intermolecualar hydrogen-bond interactions between pendent O atoms [O5W···O6 = 2.762 (3) Å and O4W···O3 = 2.672 (3) Å] and aqua ligands [O4W···O1Wⁱⁱⁱ = 2.730 (3) Å].

S2. Experimental

N-Succinopyridine was prepared according to the procedures of Kostyanovsky et al. (2003) and Kotov et al. (2001). The sodium salt NaL was obtained by neutralization of HL with NaOH in aqueous solution and recrystallization in water. Compound (I) was prepared by reaction of NaL (0.217 mg, 1 mmol) and CaCl₂·6H₂O in distilled water (5 ml). Crystals of (I) suitable for X-ray structure analysis were obtained by standing the reaction mixture for several days at ambient temperature.

S3. Refinement

All H atoms were located on the difference Fourier map and allowed to ride on their respective parent atoms. For the CH and CH₂ groups, U_iso(H) values were set equal to 1.2U_eq(carrier atom) and for the water molecules, they were set equal to 1.5U_eq(carrier atom).

Computing details

Data collection: XSCANS (Siemens, 1994); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

Figures

	Fig. 1. The coordination environment of Ca^II in (I). Displacement ellipsoids are drawn at the 35% probability level. [Symmetry codes: (A) x, 2 − y, 1/2 + z; (B) x, 2 − y, −1/2 + z.]
	Fig. 2. The one-dimensional polymer strand of compound (I). H atoms have been omitted for clarity.
	Fig. 3. The hydrogen-bonded layer structure of (I). Pyridyl rings and H atoms have been omitted for clarity.

catena-Poly[[[diaquacalcium(II)]bis[µ-2-(pyridinium-1-yl)butanedioato- κO¹:O⁴]] 2.5-hydrate]

Crystal data

[Ca(C9H8NO4)2(H2O)2]·2.5H2O	F(000) = 2136
Mr = 509.48	Dx = 1.559 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 40 reflections
a = 31.766 (14) Å	θ = 9.3–25.8°
b = 9.8281 (13) Å	µ = 0.36 mm^−1
c = 14.2746 (16) Å	T = 294 K
β = 103.018 (16)°	Block, colorless
V = 4342 (2) Å^3	0.28 × 0.22 × 0.20 mm
Z = 8

Data collection

Siemens P4 diffractometer	3569 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.036
Graphite monochromator	θmax = 27.0°, θmin = 2.2°
ω scans	h = −1→40
Absorption correction: ψ scan (North et al., 1968)	k = −1→12
Tmin = 0.909, Tmax = 0.930	l = −18→17
5549 measured reflections	3 standard reflections every 120 reflections
4744 independent reflections	intensity decay: 8%

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)] = 0.056	Hydrogen site location: difference Fourier map
wR(F^2) = 0.144	H-atom parameters constrained
S = 1.13	w = 1/[σ^2(Fo^2) + (0.0429P)^2 + 15.5672P] where P = (Fo^2 + 2Fc^2)/3
4744 reflections	(Δ/σ)max < 0.001
303 parameters	Δρmax = 0.44 e Å^−3
0 restraints	Δρmin = −0.32 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 > 2σ(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
Ca1	0.10310 (2)	0.85722 (6)	0.11548 (4)	0.02100 (16)
O1W	0.17903 (8)	0.8520 (3)	0.1582 (2)	0.0578 (9)
H10A	0.2008	0.8030	0.1465	0.087*
H10B	0.1886	0.9348	0.1953	0.087*
O2W	0.03000 (8)	0.8373 (3)	0.13758 (18)	0.0407 (6)
H20A	0.0225	0.7773	0.1688	0.061*
H20B	0.0040	0.8684	0.1147	0.061*
O3W	0.0000	0.6206 (4)	0.2500	0.0400 (8)
H30A	−0.0191	0.5599	0.2179	0.060*
O4W	0.25432 (8)	0.8002 (3)	−0.1230 (2)	0.0455 (7)
H40A	0.2298	0.8366	−0.1524	0.068*
H40B	0.2626	0.8451	−0.0733	0.068*
O5W	0.23427 (9)	0.4527 (3)	0.4536 (2)	0.0528 (7)
H50A	0.2112	0.4896	0.4096	0.079*
H50B	0.2343	0.3685	0.4259	0.079*
O1	0.09401 (8)	0.6924 (2)	−0.00371 (15)	0.0308 (5)
O2	0.06406 (8)	0.5464 (2)	−0.11898 (15)	0.0298 (5)
C1	0.08151 (10)	0.6563 (3)	−0.0905 (2)	0.0212 (6)
C2	0.08985 (10)	0.7640 (3)	−0.16370 (19)	0.0207 (6)
H2A	0.0771	0.8497	−0.1486	0.031*
O3	0.18469 (8)	0.9338 (3)	−0.2195 (2)	0.0496 (8)
O4	0.11479 (7)	0.9771 (2)	−0.26199 (16)	0.0306 (5)
C3	0.14634 (10)	0.9096 (3)	−0.2186 (2)	0.0256 (7)
C4	0.13776 (10)	0.7901 (3)	−0.1560 (2)	0.0244 (6)
H4A	0.1508	0.7085	−0.1751	0.029*
H4B	0.1515	0.8087	−0.0894	0.029*
N1	0.06770 (8)	0.7259 (2)	−0.26315 (16)	0.0198 (5)
C5	0.03723 (10)	0.8091 (3)	−0.3143 (2)	0.0243 (6)
H5A	0.0311	0.8909	−0.2875	0.029*
C6	0.01534 (10)	0.7751 (3)	−0.4043 (2)	0.0285 (7)
H6A	−0.0060	0.8322	−0.4385	0.034*
C7	0.02524 (11)	0.6544 (4)	−0.4447 (2)	0.0302 (7)
H7A	0.0105	0.6295	−0.5062	0.036*
C8	0.05714 (11)	0.5715 (3)	−0.3930 (2)	0.0282 (7)
H8A	0.0644	0.4909	−0.4197	0.034*
C9	0.07825 (10)	0.6093 (3)	−0.3013 (2)	0.0233 (6)
H9A	0.0998	0.5539	−0.2658	0.028*
O5	0.11345 (8)	0.6873 (2)	0.23276 (15)	0.0336 (6)
O6	0.16197 (9)	0.5620 (3)	0.33267 (17)	0.0400 (6)
C10	0.13792 (10)	0.6617 (3)	0.3132 (2)	0.0250 (6)
C11	0.13551 (10)	0.7675 (3)	0.3923 (2)	0.0232 (6)
H11A	0.1486	0.8518	0.3757	0.035*
O7	0.11610 (10)	0.9750 (3)	0.5084 (2)	0.0539 (8)
O8	0.04608 (10)	0.9668 (3)	0.4507 (3)	0.0590 (9)
C12	0.08327 (12)	0.9224 (3)	0.4563 (3)	0.0343 (8)
C13	0.08896 (10)	0.8001 (3)	0.3955 (2)	0.0272 (7)
H13A	0.0726	0.8157	0.3303	0.033*
H13B	0.0766	0.7212	0.4200	0.033*
C14	0.19645 (11)	0.7932 (4)	0.5320 (3)	0.0344 (8)
H14A	0.2041	0.8726	0.5045	0.041*
N2	0.16145 (8)	0.7216 (3)	0.48709 (17)	0.0233 (5)
C15	0.22087 (13)	0.7485 (5)	0.6188 (3)	0.0461 (10)
H15A	0.2454	0.7965	0.6491	0.055*
C16	0.20904 (13)	0.6328 (5)	0.6606 (3)	0.0471 (10)
H16A	0.2252	0.6029	0.7197	0.056*
C17	0.17325 (12)	0.5619 (4)	0.6147 (2)	0.0380 (8)
H17A	0.1648	0.4837	0.6423	0.046*
C18	0.14988 (11)	0.6074 (3)	0.5274 (2)	0.0274 (7)
H18A	0.1257	0.5589	0.4957	0.033*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca1	0.0277 (3)	0.0192 (3)	0.0160 (3)	−0.0017 (3)	0.0049 (2)	−0.0004 (2)
O1W	0.0300 (14)	0.0592 (19)	0.081 (2)	0.0090 (13)	0.0056 (14)	−0.0331 (17)
O2W	0.0325 (13)	0.0503 (16)	0.0402 (14)	−0.0088 (12)	0.0099 (11)	0.0073 (12)
O3W	0.039 (2)	0.037 (2)	0.042 (2)	0.000	0.0052 (16)	0.000
O4W	0.0372 (14)	0.0470 (16)	0.0498 (16)	0.0116 (12)	0.0046 (12)	−0.0078 (13)
O5W	0.0536 (17)	0.0525 (18)	0.0481 (17)	0.0084 (14)	0.0024 (13)	−0.0003 (14)
O1	0.0523 (15)	0.0260 (12)	0.0145 (10)	−0.0044 (11)	0.0083 (10)	−0.0003 (9)
O2	0.0427 (14)	0.0231 (12)	0.0239 (11)	−0.0063 (10)	0.0079 (10)	−0.0014 (9)
C1	0.0291 (15)	0.0192 (14)	0.0163 (13)	0.0024 (12)	0.0075 (11)	0.0008 (11)
C2	0.0311 (16)	0.0189 (14)	0.0124 (13)	0.0010 (12)	0.0054 (11)	−0.0004 (11)
O3	0.0305 (14)	0.0522 (17)	0.0666 (19)	0.0013 (12)	0.0123 (13)	0.0324 (15)
O4	0.0289 (12)	0.0279 (12)	0.0342 (13)	0.0022 (10)	0.0055 (10)	0.0104 (10)
C3	0.0309 (17)	0.0232 (15)	0.0240 (15)	0.0009 (13)	0.0088 (13)	0.0008 (13)
C4	0.0285 (16)	0.0224 (15)	0.0212 (14)	0.0000 (13)	0.0033 (12)	0.0037 (12)
N1	0.0273 (13)	0.0194 (12)	0.0143 (11)	0.0014 (10)	0.0078 (9)	0.0017 (10)
C5	0.0237 (15)	0.0260 (16)	0.0248 (15)	0.0038 (12)	0.0086 (12)	0.0038 (12)
C6	0.0247 (16)	0.0340 (18)	0.0259 (16)	0.0003 (14)	0.0037 (12)	0.0070 (14)
C7	0.0348 (17)	0.0352 (18)	0.0192 (14)	−0.0095 (15)	0.0032 (13)	−0.0022 (14)
C8	0.0399 (18)	0.0261 (16)	0.0209 (15)	−0.0011 (14)	0.0115 (13)	−0.0039 (13)
C9	0.0314 (16)	0.0222 (15)	0.0171 (14)	0.0027 (12)	0.0076 (12)	0.0015 (12)
O5	0.0560 (16)	0.0259 (12)	0.0175 (11)	0.0011 (11)	0.0057 (10)	0.0002 (9)
O6	0.0531 (16)	0.0355 (14)	0.0291 (13)	0.0188 (12)	0.0043 (11)	−0.0060 (11)
C10	0.0343 (17)	0.0235 (16)	0.0189 (14)	−0.0009 (13)	0.0095 (12)	−0.0003 (12)
C11	0.0299 (16)	0.0217 (15)	0.0175 (14)	0.0012 (13)	0.0043 (12)	0.0012 (12)
O7	0.072 (2)	0.0411 (16)	0.0444 (16)	0.0118 (15)	0.0042 (14)	−0.0240 (13)
O8	0.0531 (18)	0.0331 (15)	0.105 (3)	0.0117 (13)	0.0482 (18)	−0.0001 (16)
C12	0.050 (2)	0.0243 (17)	0.0349 (19)	0.0073 (16)	0.0228 (17)	0.0079 (15)
C13	0.0308 (17)	0.0258 (16)	0.0255 (15)	0.0035 (13)	0.0073 (13)	−0.0006 (13)
C14	0.0351 (19)	0.0334 (19)	0.0343 (18)	−0.0072 (15)	0.0068 (15)	−0.0055 (15)
N2	0.0281 (13)	0.0241 (13)	0.0181 (12)	−0.0004 (11)	0.0064 (10)	−0.0041 (10)
C15	0.039 (2)	0.060 (3)	0.034 (2)	−0.0030 (19)	−0.0044 (16)	−0.0105 (19)
C16	0.050 (2)	0.061 (3)	0.0256 (17)	0.012 (2)	−0.0013 (16)	−0.0011 (19)
C17	0.045 (2)	0.044 (2)	0.0264 (17)	0.0083 (17)	0.0102 (15)	0.0096 (16)
C18	0.0341 (17)	0.0260 (16)	0.0234 (15)	−0.0008 (13)	0.0094 (13)	−0.0036 (13)

Geometric parameters (Å, º)

Ca1—O1	2.320 (2)	C6—C7	1.386 (5)
Ca1—O5	2.335 (2)	C6—H6A	0.9300
Ca1—O7^i	2.348 (3)	C7—C8	1.377 (5)
Ca1—O1W	2.352 (3)	C7—H7A	0.9300
Ca1—O4^ii	2.357 (2)	C8—C9	1.381 (4)
Ca1—O2W	2.421 (3)	C8—H8A	0.9300
Ca1—C12^i	3.100 (4)	C9—H9A	0.9300
O1W—H10A	0.8890	O5—C10	1.259 (4)
O1W—H10B	0.9814	O6—C10	1.235 (4)
O2W—H20A	0.8066	C10—C11	1.549 (4)
O2W—H20B	0.8721	C11—N2	1.487 (4)
O3W—H30A	0.8990	C11—C13	1.524 (4)
O4W—H40A	0.8738	C11—H11A	0.9800
O4W—H40B	0.8271	O7—C12	1.248 (5)
O5W—H50A	0.9252	O7—Ca1^ii	2.348 (3)
O5W—H50B	0.9178	O8—C12	1.245 (4)
O1—C1	1.263 (3)	C12—C13	1.517 (5)
O2—C1	1.240 (4)	C12—Ca1^ii	3.100 (4)
C1—C2	1.551 (4)	C13—H13A	0.9700
C2—N1	1.483 (3)	C13—H13B	0.9700
C2—C4	1.523 (4)	C14—N2	1.350 (4)
C2—H2A	0.9800	C14—C15	1.377 (5)
O3—C3	1.244 (4)	C14—H14A	0.9300
O4—C3	1.245 (4)	N2—C18	1.350 (4)
O4—Ca1^i	2.357 (2)	C15—C16	1.376 (6)
C3—C4	1.536 (4)	C15—H15A	0.9300
C4—H4A	0.9700	C16—C17	1.368 (6)
C4—H4B	0.9700	C16—H16A	0.9300
N1—C9	1.343 (4)	C17—C18	1.373 (5)
N1—C5	1.349 (4)	C17—H17A	0.9300
C5—C6	1.358 (4)	C18—H18A	0.9300
C5—H5A	0.9300
O1—Ca1—O5	90.03 (8)	C6—C5—H5A	119.5
O1—Ca1—O7^i	91.38 (10)	C5—C6—C7	119.2 (3)
O5—Ca1—O7^i	162.23 (10)	C5—C6—H6A	120.4
O1—Ca1—O1W	97.24 (10)	C7—C6—H6A	120.4
O5—Ca1—O1W	80.08 (11)	C8—C7—C6	119.5 (3)
O7^i—Ca1—O1W	82.14 (12)	C8—C7—H7A	120.3
O1—Ca1—O4^ii	178.11 (9)	C6—C7—H7A	120.3
O5—Ca1—O4^ii	89.36 (8)	C7—C8—C9	119.3 (3)
O7^i—Ca1—O4^ii	88.66 (10)	C7—C8—H8A	120.3
O1W—Ca1—O4^ii	80.89 (9)	C9—C8—H8A	120.3
O1—Ca1—O2W	94.27 (9)	N1—C9—C8	120.1 (3)
O5—Ca1—O2W	80.38 (9)	N1—C9—H9A	119.9
O7^i—Ca1—O2W	117.15 (10)	C8—C9—H9A	119.9
O1W—Ca1—O2W	157.27 (11)	C10—O5—Ca1	139.1 (2)
O4^ii—Ca1—O2W	87.40 (9)	O6—C10—O5	126.0 (3)
O1—Ca1—C12^i	88.80 (8)	O6—C10—C11	119.9 (3)
O5—Ca1—C12^i	176.38 (10)	O5—C10—C11	114.1 (3)
O7^i—Ca1—C12^i	21.29 (10)	N2—C11—C13	112.3 (2)
O1W—Ca1—C12^i	103.46 (12)	N2—C11—C10	110.5 (2)
O4^ii—Ca1—C12^i	91.91 (9)	C13—C11—C10	111.7 (3)
O2W—Ca1—C12^i	96.29 (9)	N2—C11—H11A	107.3
Ca1—O1W—H10A	139.4	C13—C11—H11A	107.3
Ca1—O1W—H10B	107.3	C10—C11—H11A	107.3
H10A—O1W—H10B	113.0	C12—O7—Ca1^ii	115.6 (2)
Ca1—O2W—H20A	122.8	O8—C12—O7	123.1 (4)
Ca1—O2W—H20B	141.1	O8—C12—C13	118.3 (4)
H20A—O2W—H20B	95.2	O7—C12—C13	118.5 (3)
H40A—O4W—H40B	105.7	O8—C12—Ca1^ii	80.5 (2)
H50A—O5W—H50B	97.9	C13—C12—Ca1^ii	160.4 (2)
C1—O1—Ca1	151.0 (2)	C12—C13—C11	115.2 (3)
O2—C1—O1	125.8 (3)	C12—C13—H13A	108.5
O2—C1—C2	120.3 (2)	C11—C13—H13A	108.5
O1—C1—C2	113.9 (3)	C12—C13—H13B	108.5
N1—C2—C4	111.3 (2)	C11—C13—H13B	108.5
N1—C2—C1	110.9 (2)	H13A—C13—H13B	107.5
C4—C2—C1	112.7 (2)	N2—C14—C15	119.9 (4)
N1—C2—H2A	107.2	N2—C14—H14A	120.1
C4—C2—H2A	107.2	C15—C14—H14A	120.1
C1—C2—H2A	107.2	C14—N2—C18	120.3 (3)
C3—O4—Ca1^i	135.4 (2)	C14—N2—C11	120.2 (3)
O3—C3—O4	125.0 (3)	C18—N2—C11	119.5 (3)
O3—C3—C4	117.1 (3)	C16—C15—C14	120.1 (4)
O4—C3—C4	117.9 (3)	C16—C15—H15A	120.0
C2—C4—C3	113.1 (2)	C14—C15—H15A	120.0
C2—C4—H4A	109.0	C17—C16—C15	119.4 (4)
C3—C4—H4A	109.0	C17—C16—H16A	120.3
C2—C4—H4B	109.0	C15—C16—H16A	120.3
C3—C4—H4B	109.0	C16—C17—C18	119.3 (4)
H4A—C4—H4B	107.8	C16—C17—H17A	120.3
C9—N1—C5	120.8 (3)	C18—C17—H17A	120.3
C9—N1—C2	119.7 (2)	N2—C18—C17	121.0 (3)
C5—N1—C2	119.5 (2)	N2—C18—H18A	119.5
N1—C5—C6	121.0 (3)	C17—C18—H18A	119.5
N1—C5—H5A	119.5

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H10A···O4W^iii	0.89	1.84	2.730 (4)	179
O1W—H10B···O3^ii	0.98	1.80	2.715 (4)	154
O2W—H20A···O3W	0.81	2.14	2.951 (4)	178
O2W—H20B···O8^iv	0.87	1.92	2.771 (4)	166
O3W—H30A···O2^v	0.90	2.05	2.935 (3)	167
O4W—H40A···O3	0.87	1.81	2.672 (4)	170
O4W—H40B···O5W^vi	0.83	1.99	2.798 (4)	165
O5W—H50A···O6	0.93	1.84	2.761 (4)	174
O5W—H50B···O4W^vii	0.92	1.96	2.845 (4)	162

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