Tetra­aqua­bis(N-phenyl­sulfonyl-l-leucinato)cadmium(II) dihydrate

Abstract

In the title compound, [Cd(C₁₂H₁₆NO₄S)₂(H₂O)]·2H₂O, the Cd atom is located on a twofold rotation axis and a distorted CdO₈ dodeca­hedral arrangement arises from the coordination of the two chelating ligands and four water mol­ecules. A network of N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds help to establish the crystal packing. Both coordinated and uncoordinated water molecules are disordered with an approximate half-occupation for each of the water molecules.

Related literature

For background to the design and synthesis of metal complexes, see: Zhang et al. (2007 ▶).

Experimental

Crystal data

• [Cd(C₁₂H₁₆NO₄S)₂(H₂O)]·2H₂O

• M _r = 725.10

• Orthorhombic,

• a = 17.733 (2) Å

• b = 17.2930 (19) Å

• c = 5.6051 (11) Å

• V = 1718.9 (4) ų

• Z = 2

• Mo Kα radiation

• μ = 0.81 mm⁻¹

• T = 298 (2) K

• 0.50 × 0.40 × 0.36 mm

Data collection

• Bruker SMART CCD area-detector diffractometer

• Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T _min = 0.687, T _max = 0.759

• 9050 measured reflections

• 3033 independent reflections

• 1954 reflections with I > 2σ(I)

• R _int = 0.051

Refinement

• R[F ² > 2σ(F ²)] = 0.068

• wR(F ²) = 0.214

• S = 1.03

• 3033 reflections

• 207 parameters

• H-atom parameters constrained

• Δρ_max = 0.70 e Å⁻³

• Δρ_min = −0.56 e Å⁻³

• Absolute structure: Flack (1983 ▶), 1247 Friedel pairs

• Flack parameter: 0.00 (8)

Data collection: SMART (Bruker, 1997 ▶); cell refinement: SAINT (Bruker, 1997 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Supplementary Material

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Table 1. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1⋯O1	0.90	2.29	2.776 (11)	113
N1—H1⋯O2i	0.90	2.35	3.121 (12)	143
O5—H5E⋯O1ii	0.85	1.85	2.639 (19)	154
O5—H5F⋯O1iii	0.85	1.79	2.605 (18)	161
O7—H7C⋯O3iv	0.85	2.20	2.99 (2)	155
O7—H7D⋯O4v	0.85	2.22	3.00 (2)	152
C2—H2⋯O3	0.98	2.46	2.903 (13)	107
C2—H2⋯O4ii	0.98	2.58	3.457 (13)	149
C12—H12⋯O3	0.93	2.52	2.871 (14)	102

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) .

supplementary crystallographic information

Comment

During the last decade, the design and synthesis of metal complexes have attracted considerable attention due to their potential uses as biological activities (Zhang et al., 2007). The synthesis and structure of the title compound (I) is reported.

In the title compound, the Cd atom is located on an inversion center. Two O-bidentate ligands and four water molecules are attached to the cadmium atom, resulting in a distorted CdO₈ triangluar dodecahedral arrangement (Fig. 1). The identical S1═O3 [1.407 (7) Å], S1═O4 [1.430 (8) Å] and C1═O2 [1.235 (13) Å] bonds lengths imply double-bond character. The dihedral angle between the two benzene ring mean planes (C7—C12 and C7A—C12A) is 58.2 °.

Two molecules of water complete the structure of (I) and a network of hydrogen bonds helps to establish the crystal packing (Table 1).

Experimental

1 mmol of cadmium chloride was added to a solution of 2-phenylsulfonyl chloride-L-leucine (2 mmol) in 10 ml of CH₃OH/H₂O (v/v 1:1). The mixture was continuously stirred for 4 h at refluxing temperature, evaporating some methanol, then, upon cooling, the solid product was collected by filtration and dried in vacuo (yield 69%). Clear blocks of (I) were obtained by evaporation from a methanol solution after a week.

Refinement

The water H atoms were located in a difference map and refined as riding in their as-found relative positions with U_iso(H) = 1.2U_eq(O). Other H atoms were placed geometrically (C—H = 0.93–0.98 Å, O—H = 0.82 Å, N—H = 0.90 Å) and refined as riding with U_iso(H) = 1.2U_eq(C,N) or 1.5U_eq(C,O).

Figures

Fig. 1.

The complex molecule, with 30% probabiility ellipsoids.

Crystal data

[Cd(C12H16NO4S)2(H2O)]·2H2O	F(000) = 748
Mr = 725.10	Dx = 1.401 Mg m−3
Orthorhombic, P21212	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2 2ab	Cell parameters from 2267 reflections
a = 17.733 (2) Å	θ = 2.3–19.6°
b = 17.2930 (19) Å	µ = 0.81 mm−1
c = 5.6051 (11) Å	T = 298 K
V = 1718.9 (4) Å3	Block, colourless
Z = 2	0.50 × 0.40 × 0.36 mm

Data collection

Bruker SMART CCD area-detector diffractometer	3033 independent reflections
Radiation source: fine-focus sealed tube	1954 reflections with I > 2σ(I)
graphite	Rint = 0.051
φ and ω scans	θmax = 25.0°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −21→19
Tmin = 0.687, Tmax = 0.759	k = −18→20
9050 measured reflections	l = −6→6

Refinement

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.068	H-atom parameters constrained
wR(F2) = 0.214	w = 1/[σ2(Fo2) + (0.1333P)2 + 0.5509P] where P = (Fo2 + 2Fc2)/3
S = 1.03	(Δ/σ)max = 0.001
3033 reflections	Δρmax = 0.70 e Å−3
207 parameters	Δρmin = −0.56 e Å−3
0 restraints	Absolute structure: Flack (1983), 1247 Freidel pairs
Primary atom site location: structure-invariant direct methods	Flack parameter: 0.00 (8)

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	Occ. (<1)
Cd1	0.5000	0.5000	0.05213 (18)	0.0754 (4)
N1	0.3790 (4)	0.7120 (5)	0.5321 (16)	0.067 (2)
H1	0.3992	0.6707	0.6057	0.081*
O1	0.4512 (4)	0.5829 (4)	0.3465 (14)	0.079 (2)
O2	0.4394 (4)	0.6239 (4)	−0.0210 (14)	0.077 (2)
O3	0.2573 (4)	0.7608 (4)	0.4174 (14)	0.080 (2)
O4	0.2793 (4)	0.7154 (5)	0.8283 (13)	0.085 (2)
O5	0.5451 (10)	0.5261 (9)	−0.333 (3)	0.099 (5)	0.50
H5E	0.5163	0.5567	−0.4087	0.119*	0.50
H5F	0.5517	0.4850	−0.4128	0.119*	0.50
O6	0.379 (2)	0.446 (3)	0.075 (15)	0.110 (12)	0.57 (13)
H6E	0.3791	0.3977	0.0942	0.132*	0.57 (13)
H6F	0.3768	0.4554	−0.0740	0.132*	0.57 (13)
O6'	0.396 (3)	0.428 (3)	0.191 (19)	0.110 (16)	0.43 (13)
H6'C	0.3941	0.3821	0.1354	0.132*	0.43 (13)
H6'B	0.4170	0.4296	0.3270	0.132*	0.43 (13)
O7	0.6587 (11)	0.6808 (11)	0.976 (4)	0.128 (7)	0.50
H7C	0.6778	0.6880	0.8389	0.153*	0.50
H7D	0.6855	0.7054	1.0766	0.153*	0.50
S1	0.29018 (13)	0.70772 (14)	0.5767 (5)	0.0649 (6)
C1	0.4350 (6)	0.6338 (6)	0.197 (2)	0.068 (3)
C2	0.4090 (6)	0.7135 (6)	0.2887 (19)	0.069 (3)
H2	0.3714	0.7354	0.1798	0.083*
C3	0.4805 (6)	0.7630 (7)	0.285 (2)	0.085 (3)
H3A	0.5139	0.7441	0.4090	0.102*
H3B	0.5056	0.7546	0.1336	0.102*
C4	0.4717 (8)	0.8475 (8)	0.319 (3)	0.101 (4)
H4	0.4474	0.8621	0.4690	0.122*
C5	0.4321 (9)	0.8787 (9)	0.095 (4)	0.129 (6)
H5A	0.4440	0.8463	−0.0392	0.194*
H5B	0.4491	0.9305	0.0636	0.194*
H5C	0.3786	0.8789	0.1199	0.194*
C6	0.5520 (11)	0.8810 (9)	0.286 (4)	0.151 (8)
H6A	0.5840	0.8629	0.4117	0.227*
H6B	0.5497	0.9365	0.2897	0.227*
H6C	0.5719	0.8646	0.1346	0.227*
C7	0.2568 (6)	0.6164 (6)	0.498 (2)	0.074 (3)
C8	0.2721 (7)	0.5536 (7)	0.651 (2)	0.083 (3)
H8	0.2995	0.5616	0.7905	0.099*
C9	0.2469 (7)	0.4809 (7)	0.596 (3)	0.093 (4)
H9	0.2571	0.4398	0.6977	0.111*
C10	0.2057 (8)	0.4681 (8)	0.384 (3)	0.094 (4)
H10	0.1882	0.4189	0.3462	0.113*
C11	0.1923 (7)	0.5283 (7)	0.239 (3)	0.093 (4)
H11	0.1650	0.5202	0.1000	0.112*
C12	0.2186 (7)	0.6048 (7)	0.292 (2)	0.083 (3)
H12	0.2096	0.6454	0.1871	0.099*

Atomic displacement parameters (Ų)

	U11	U22	U33	U12	U13	U23
Cd1	0.0923 (8)	0.0840 (7)	0.0497 (6)	0.0321 (6)	0.000	0.000
N1	0.075 (5)	0.069 (4)	0.058 (5)	0.015 (4)	−0.007 (4)	−0.005 (4)
O1	0.095 (5)	0.077 (4)	0.064 (5)	0.024 (4)	−0.006 (4)	0.004 (4)
O2	0.090 (5)	0.079 (4)	0.062 (5)	0.026 (4)	0.002 (4)	0.000 (4)
O3	0.084 (4)	0.080 (5)	0.076 (5)	0.030 (4)	−0.004 (4)	0.003 (4)
O4	0.099 (5)	0.102 (5)	0.056 (4)	0.030 (5)	0.010 (4)	−0.010 (4)
O5	0.149 (14)	0.083 (11)	0.066 (10)	0.054 (9)	0.002 (9)	0.006 (8)
O6	0.115 (16)	0.120 (16)	0.09 (3)	0.017 (12)	−0.012 (19)	0.005 (18)
O6'	0.11 (2)	0.12 (2)	0.09 (3)	0.017 (17)	−0.01 (2)	0.00 (3)
O7	0.133 (15)	0.133 (14)	0.117 (17)	−0.040 (12)	0.014 (13)	−0.052 (14)
S1	0.0736 (14)	0.0714 (14)	0.0498 (13)	0.0225 (12)	−0.0001 (13)	−0.0047 (13)
C1	0.074 (6)	0.071 (6)	0.058 (7)	0.015 (5)	−0.006 (5)	0.008 (6)
C2	0.077 (7)	0.071 (6)	0.060 (6)	0.009 (5)	−0.004 (5)	0.003 (5)
C3	0.087 (8)	0.088 (8)	0.080 (8)	0.003 (6)	−0.008 (6)	0.006 (6)
C4	0.102 (9)	0.103 (10)	0.099 (10)	−0.002 (7)	−0.018 (8)	0.005 (9)
C5	0.142 (13)	0.119 (11)	0.126 (15)	−0.002 (9)	−0.027 (13)	0.022 (12)
C6	0.147 (15)	0.137 (14)	0.17 (2)	−0.037 (12)	−0.029 (15)	0.013 (15)
C7	0.083 (6)	0.080 (6)	0.060 (8)	0.008 (5)	−0.001 (5)	0.003 (5)
C8	0.095 (8)	0.085 (8)	0.069 (8)	0.004 (6)	−0.008 (6)	0.002 (6)
C9	0.104 (8)	0.089 (9)	0.085 (9)	0.002 (6)	−0.004 (7)	0.011 (7)
C10	0.106 (9)	0.091 (8)	0.086 (10)	−0.008 (7)	0.003 (8)	0.003 (8)
C11	0.105 (9)	0.099 (10)	0.075 (9)	−0.006 (7)	−0.008 (7)	0.000 (7)
C12	0.096 (8)	0.086 (8)	0.067 (8)	−0.002 (6)	−0.003 (7)	0.003 (6)

Geometric parameters (Å, °)

Cd1—O5i	2.343 (16)	S1—C7	1.742 (12)
Cd1—O5	2.343 (16)	C1—C2	1.543 (15)
Cd1—O6	2.35 (3)	C2—C3	1.531 (15)
Cd1—O6i	2.35 (3)	C2—H2	0.9800
Cd1—O1i	2.351 (7)	C3—C4	1.481 (17)
Cd1—O1	2.351 (7)	C3—H3A	0.9700
Cd1—O6'i	2.36 (4)	C3—H3B	0.9700
Cd1—O6'	2.36 (4)	C4—C5	1.54 (2)
Cd1—O2i	2.433 (7)	C4—C6	1.55 (2)
Cd1—O2	2.433 (7)	C4—H4	0.9800
Cd1—C1i	2.709 (11)	C5—H5A	0.9600
N1—C2	1.464 (14)	C5—H5B	0.9600
N1—S1	1.597 (8)	C5—H5C	0.9600
N1—H1	0.8999	C6—H6A	0.9600
O1—C1	1.249 (12)	C6—H6B	0.9600
O2—C1	1.235 (13)	C6—H6C	0.9600
O3—S1	1.407 (7)	C7—C12	1.356 (16)
O4—S1	1.430 (8)	C7—C8	1.409 (16)
O5—H5E	0.8500	C8—C9	1.371 (17)
O5—H5F	0.8500	C8—H8	0.9300
O6—H6E	0.8500	C9—C10	1.408 (19)
O6—H6F	0.8501	C9—H9	0.9300
O6—H6'C	1.1951	C10—C11	1.343 (16)
O6'—H6E	0.8094	C10—H10	0.9300
O6'—H6'C	0.8500	C11—C12	1.432 (17)
O6'—H6'B	0.8501	C11—H11	0.9300
O7—H7C	0.8500	C12—H12	0.9300
O7—H7D	0.8499
O5i—Cd1—O5	46.1 (9)	H6E—O6—H6'C	15.9
O5i—Cd1—O6	70 (2)	H6F—O6—H6'C	117.1
O5—Cd1—O6	116 (2)	Cd1—O6'—H6E	114.2
O5i—Cd1—O6i	116 (2)	Cd1—O6'—H6'C	113.8
O5—Cd1—O6i	70 (2)	H6E—O6'—H6'C	30.9
O6—Cd1—O6i	174 (4)	Cd1—O6'—H6'B	86.3
O5i—Cd1—O1i	130.8 (4)	H6E—O6'—H6'B	141.9
O5—Cd1—O1i	129.6 (4)	H6'C—O6'—H6'B	112.3
O6—Cd1—O1i	93 (2)	H7C—O7—H7D	107.7
O6i—Cd1—O1i	82.2 (9)	O3—S1—O4	120.6 (5)
O5i—Cd1—O1	129.6 (4)	O3—S1—N1	106.2 (5)
O5—Cd1—O1	130.8 (4)	O4—S1—N1	106.4 (5)
O6—Cd1—O1	82.2 (9)	O3—S1—C7	106.9 (5)
O6i—Cd1—O1	93 (2)	O4—S1—C7	106.7 (5)
O1i—Cd1—O1	90.8 (4)	N1—S1—C7	109.7 (5)
O5i—Cd1—O6'i	132 (3)	O2—C1—O1	123.5 (10)
O5—Cd1—O6'i	86 (3)	O2—C1—C2	118.2 (10)
O6—Cd1—O6'i	155 (4)	O1—C1—C2	118.3 (9)
O6i—Cd1—O6'i	19.3 (9)	N1—C2—C3	108.8 (9)
O1i—Cd1—O6'i	78.7 (11)	N1—C2—C1	113.8 (9)
O1—Cd1—O6'i	75 (3)	C3—C2—C1	104.4 (9)
O5i—Cd1—O6'	86 (3)	N1—C2—H2	109.9
O5—Cd1—O6'	132 (3)	C3—C2—H2	109.9
O6—Cd1—O6'	19.3 (9)	C1—C2—H2	109.9
O6i—Cd1—O6'	155 (4)	C4—C3—C2	117.6 (10)
O1i—Cd1—O6'	75 (3)	C4—C3—H3A	107.9
O1—Cd1—O6'	78.7 (11)	C2—C3—H3A	107.9
O6'i—Cd1—O6'	142 (5)	C4—C3—H3B	107.9
O5i—Cd1—O2i	80.0 (4)	C2—C3—H3B	107.9
O5—Cd1—O2i	82.2 (4)	H3A—C3—H3B	107.2
O6—Cd1—O2i	93.9 (10)	C3—C4—C5	107.0 (13)
O6i—Cd1—O2i	87.2 (16)	C3—C4—C6	104.9 (12)
O1i—Cd1—O2i	54.4 (3)	C5—C4—C6	101.0 (15)
O1—Cd1—O2i	144.9 (3)	C3—C4—H4	114.2
O6'i—Cd1—O2i	100 (2)	C5—C4—H4	114.2
O6'—Cd1—O2i	86.3 (13)	C6—C4—H4	114.2
O5i—Cd1—O2	82.2 (4)	C4—C5—H5A	109.5
O5—Cd1—O2	80.0 (4)	C4—C5—H5B	109.5
O6—Cd1—O2	87.2 (16)	H5A—C5—H5B	109.5
O6i—Cd1—O2	93.9 (10)	C4—C5—H5C	109.5
O1i—Cd1—O2	144.9 (3)	H5A—C5—H5C	109.5
O1—Cd1—O2	54.4 (3)	H5B—C5—H5C	109.5
O6'i—Cd1—O2	86.3 (13)	C4—C6—H6A	109.5
O6'—Cd1—O2	100 (2)	C4—C6—H6B	109.5
O2i—Cd1—O2	160.6 (4)	H6A—C6—H6B	109.5
O5i—Cd1—C1i	104.8 (4)	C4—C6—H6C	109.5
O5—Cd1—C1i	107.1 (4)	H6A—C6—H6C	109.5
O6—Cd1—C1i	92.2 (18)	H6B—C6—H6C	109.5
O6i—Cd1—C1i	86.0 (9)	C12—C7—C8	120.0 (11)
O1i—Cd1—C1i	27.4 (3)	C12—C7—S1	121.3 (9)
O1—Cd1—C1i	117.9 (3)	C8—C7—S1	118.7 (9)
O6'i—Cd1—C1i	91.2 (11)	C9—C8—C7	120.4 (12)
O6'—Cd1—C1i	77 (2)	C9—C8—H8	119.8
O2i—Cd1—C1i	27.1 (3)	C7—C8—H8	119.8
O2—Cd1—C1i	172.3 (3)	C8—C9—C10	120.3 (12)
C2—N1—S1	120.3 (7)	C8—C9—H9	119.8
C2—N1—H1	107.3	C10—C9—H9	119.8
S1—N1—H1	106.5	C11—C10—C9	118.5 (12)
C1—O1—Cd1	92.5 (6)	C11—C10—H10	120.7
C1—O2—Cd1	89.0 (6)	C9—C10—H10	120.7
Cd1—O5—H5E	112.2	C10—C11—C12	122.3 (12)
Cd1—O5—H5F	111.9	C10—C11—H11	118.8
H5E—O5—H5F	109.8	C12—C11—H11	118.8
Cd1—O6—H6F	84.7	C7—C12—C11	118.4 (12)
H6E—O6—H6F	107.7	C7—C12—H12	120.8
Cd1—O6—H6'C	99.8	C11—C12—H12	120.8
O5i—Cd1—O1—C1	−40.1 (10)	Cd1—O1—C1—C2	−171.1 (9)
O5—Cd1—O1—C1	21.6 (9)	S1—N1—C2—C3	146.7 (7)
O6—Cd1—O1—C1	−96 (2)	S1—N1—C2—C1	−97.4 (9)
O6i—Cd1—O1—C1	88.2 (11)	O2—C1—C2—N1	158.6 (10)
O1i—Cd1—O1—C1	170.4 (8)	O1—C1—C2—N1	−22.2 (14)
O6'i—Cd1—O1—C1	92.4 (13)	O2—C1—C2—C3	−82.9 (13)
O6'—Cd1—O1—C1	−116 (3)	O1—C1—C2—C3	96.3 (12)
O2i—Cd1—O1—C1	178.1 (7)	N1—C2—C3—C4	−69.9 (14)
O2—Cd1—O1—C1	−4.2 (7)	C1—C2—C3—C4	168.2 (12)
C1i—Cd1—O1—C1	175.4 (4)	C2—C3—C4—C5	−68.8 (16)
O5i—Cd1—O2—C1	157.0 (9)	C2—C3—C4—C6	−175.5 (13)
O5—Cd1—O2—C1	−156.3 (9)	O3—S1—C7—C12	11.0 (11)
O6—Cd1—O2—C1	87 (2)	O4—S1—C7—C12	141.3 (10)
O6i—Cd1—O2—C1	−87 (2)	N1—S1—C7—C12	−103.7 (10)
O1i—Cd1—O2—C1	−5.3 (10)	O3—S1—C7—C8	−170.8 (9)
O1—Cd1—O2—C1	4.2 (7)	O4—S1—C7—C8	−40.5 (10)
O6'i—Cd1—O2—C1	−69 (3)	N1—S1—C7—C8	74.5 (10)
O6'—Cd1—O2—C1	72 (3)	C12—C7—C8—C9	−1.7 (19)
O2i—Cd1—O2—C1	−179.7 (7)	S1—C7—C8—C9	−179.9 (10)
C1i—Cd1—O2—C1	1(3)	C7—C8—C9—C10	0(2)
C2—N1—S1—O3	−44.3 (9)	C8—C9—C10—C11	0.4 (19)
C2—N1—S1—O4	−174.0 (8)	C9—C10—C11—C12	0(2)
C2—N1—S1—C7	70.9 (9)	C8—C7—C12—C11	2.2 (18)
Cd1—O2—C1—O1	−7.7 (12)	S1—C7—C12—C11	−179.6 (9)
Cd1—O2—C1—C2	171.4 (9)	C10—C11—C12—C7	−1.5 (19)
Cd1—O1—C1—O2	8.0 (13)

Symmetry codes: (i) −x+1, −y+1, z.

Hydrogen-bond geometry (Å, °)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O1	0.90	2.29	2.776 (11)	113
N1—H1···O2ii	0.90	2.35	3.121 (12)	143
O5—H5E···O1iii	0.85	1.85	2.639 (19)	154
O5—H5F···O1iv	0.85	1.79	2.605 (18)	161
O7—H7C···O3v	0.85	2.20	2.99 (2)	155
O7—H7D···O4vi	0.85	2.22	3.00 (2)	152
C2—H2···O3	0.98	2.46	2.903 (13)	107
C2—H2···O4iii	0.98	2.58	3.457 (13)	149
C12—H12···O3	0.93	2.52	2.871 (14)	102

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