Bis(triethyl­aminium) hexa­aqua­zinc(II) bis­(naphthalene-1,6-disulfonate)

The title complex, (C₆H₁₆N)₂[Zn(H₂O)₆](C₁₀H₆O₆S₂)₂, is formed by aggregation of one hexa­hydrated zinc(II) cation, two triethyl­aminium cations and two naphthalene-1,6-disulfonate dianions. The Zn^II cation is six-coordinate and located at an inversion center. The coordination around the metal ion is octa­hedral, with tetra­gonal elongation.

Key indicators

• Single-crystal X-ray study
• T = 289 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.037
• wR factor = 0.106
• Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H16C   ..  H16C    ..       1.92 Ang.

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT223_ALERT_4_C Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       3.21 Ratio
PLAT231_ALERT_4_C Hirshfeld Test (Solvent)   N      -   C15     ..       5.72 su
PLAT231_ALERT_4_C Hirshfeld Test (Solvent)   C15    -   C16     ..       7.75 su
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C11
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for          N
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C15    -   C16    ...       1.40 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O9   -H9B     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.840(10) ......       3.00 su-Rat
              O7   -H7A     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O7   -H7B     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.840(10) ......       3.00 su-Rat
              O7   -H7A     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O7   -H7B     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Rat
              O9   -H9B     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     2.03(3), Rep   2.030(10) ......       3.00 su-Rat
              H7A  -O6      1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.89(3), Rep   1.880(10) ......       3.00 su-Rat
              H9B  -O4      1.555   2.555

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C32 H56 N2 O18 S4 Zn1
            Atom count from _chemical_formula_moiety:C12 H32 N2

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

  11 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
   0 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: XSCANS (Siemens, 1994); cell refinement: XSCANS; data reduction: SHELXTL (Siemens, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXL97.

Bis(trimethylaminium) hexaaquazinc(II) bis(naphthalene-1,6-disulfonate)

Crystal data

(C6H16N)2[Zn(H2O)6](C10H6O6S2)2	Z = 1
Mr = 950.46	F(000) = 500
Triclinic, P1	Dx = 1.474 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.078 (1) Å	Cell parameters from 31 reflections
b = 11.597 (2) Å	θ = 3.9–15.2°
c = 13.924 (2) Å	µ = 0.84 mm^−1
α = 77.89 (1)°	T = 289 K
β = 75.41 (1)°	Block, colourless
γ = 79.35 (1)°	0.46 × 0.34 × 0.34 mm
V = 1070.9 (3) Å^3

Data collection

Siemens P4 diffractometer	3227 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.011
Graphite monochromator	θmax = 25.8°, θmin = 1.5°
ω scans	h = 0→8
Absorption correction: ψ scan (XSCANS; Siemens, 1994)	k = −13→14
Tmin = 0.716, Tmax = 0.751	l = −16→17
4420 measured reflections	3 standard reflections every 97 reflections
4067 independent reflections	intensity decay: 3.1%

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.037	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.106	w = 1/[σ^2(Fo^2) + (0.0591P)^2 + 0.1823P] where P = (Fo^2 + 2Fc^2)/3
S = 1.10	(Δ/σ)max = 0.001
4067 reflections	Δρmax = 0.53 e Å^−3
291 parameters	Δρmin = −0.42 e Å^−3
13 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0132 (18)

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
Zn	0.0000	0.0000	0.0000	0.03699 (16)
S1	0.21066 (11)	0.24509 (6)	0.67216 (5)	0.04188 (19)
S2	0.34714 (10)	0.19251 (6)	0.15664 (5)	0.04041 (19)
O1	0.2910 (3)	0.23406 (18)	0.76113 (14)	0.0518 (5)
O2	0.0536 (3)	0.1739 (2)	0.69044 (14)	0.0568 (6)
O3	0.1602 (3)	0.36851 (18)	0.63079 (15)	0.0575 (6)
O4	0.3868 (3)	0.06688 (18)	0.14612 (16)	0.0512 (5)
O5	0.5017 (3)	0.25793 (19)	0.09318 (15)	0.0531 (5)
O6	0.1503 (3)	0.2464 (2)	0.14723 (16)	0.0572 (6)
O9	−0.1326 (3)	0.0682 (2)	−0.12122 (14)	0.0493 (5)
O8	−0.2616 (3)	−0.0613 (2)	0.07274 (15)	0.0482 (5)
O7	−0.0922 (3)	0.1691 (2)	0.04654 (19)	0.0597 (6)
N	0.4711 (5)	0.4336 (3)	0.7616 (2)	0.0671 (8)
C1	0.4070 (4)	0.1857 (2)	0.58099 (19)	0.0371 (6)
C2	0.5831 (4)	0.1385 (2)	0.6076 (2)	0.0442 (7)
H2	0.5947	0.1343	0.6733	0.053*
C3	0.7465 (4)	0.0963 (3)	0.5356 (2)	0.0505 (7)
H3	0.8660	0.0660	0.5540	0.061*
C4	0.7306 (4)	0.0997 (3)	0.4401 (2)	0.0451 (7)
H4	0.8393	0.0713	0.3936	0.054*
C5	0.5514 (4)	0.1457 (2)	0.4105 (2)	0.0363 (6)
C6	0.5345 (4)	0.1481 (2)	0.3109 (2)	0.0384 (6)
H6	0.6428	0.1191	0.2645	0.046*
C7	0.3597 (4)	0.1928 (2)	0.28230 (19)	0.0361 (6)
C8	0.1941 (4)	0.2353 (2)	0.3516 (2)	0.0396 (6)
H8	0.0756	0.2641	0.3318	0.047*
C9	0.2065 (4)	0.2343 (2)	0.44848 (19)	0.0389 (6)
H9	0.0960	0.2634	0.4937	0.047*
C10	0.3848 (4)	0.1899 (2)	0.48103 (18)	0.0343 (6)
C11	0.5507 (8)	0.5091 (4)	0.6639 (3)	0.0992 (15)
H11A	0.4411	0.5544	0.6362	0.119*
H11B	0.6235	0.5654	0.6766	0.119*
C12	0.6806 (7)	0.4406 (4)	0.5889 (3)	0.0900 (13)
H12A	0.6100	0.3844	0.5760	0.108*
H12B	0.7933	0.3988	0.6142	0.108*
H12C	0.7235	0.4939	0.5275	0.108*
C13	0.6137 (6)	0.3581 (4)	0.8172 (3)	0.0807 (11)
H13A	0.6967	0.3027	0.7754	0.097*
H13B	0.5420	0.3118	0.8771	0.097*
C14	0.7415 (8)	0.4255 (5)	0.8478 (4)	0.124 (2)
H14A	0.6641	0.4685	0.8997	0.149*
H14B	0.7980	0.4806	0.7907	0.149*
H14C	0.8450	0.3710	0.8728	0.149*
C15	0.3094 (10)	0.5221 (5)	0.8199 (5)	0.131 (2)
H15A	0.3724	0.5826	0.8336	0.158*
H15B	0.2188	0.5618	0.7774	0.158*
C16	0.2025 (12)	0.4653 (8)	0.9109 (6)	0.187 (4)
H16A	0.2881	0.4352	0.9569	0.225*
H16B	0.1498	0.4006	0.8987	0.225*
H16C	0.0964	0.5213	0.9396	0.225*
H7A	−0.032 (4)	0.179 (4)	0.089 (2)	0.091 (14)*
H7B	−0.2118 (19)	0.193 (3)	0.068 (3)	0.079 (13)*
H8A	−0.253 (4)	−0.1167 (19)	0.1211 (16)	0.052 (9)*
H8B	−0.372 (3)	−0.019 (2)	0.085 (2)	0.068 (12)*
H9A	−0.067 (4)	0.096 (3)	−0.1784 (13)	0.067 (11)*
H9B	−0.202 (4)	0.024 (3)	−0.133 (2)	0.074 (12)*
H0N	0.399 (5)	0.384 (3)	0.745 (3)	0.070 (10)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn	0.0389 (3)	0.0457 (3)	0.0281 (2)	−0.01470 (19)	−0.00423 (17)	−0.00631 (18)
S1	0.0513 (4)	0.0456 (4)	0.0290 (3)	−0.0201 (3)	−0.0036 (3)	−0.0016 (3)
S2	0.0397 (4)	0.0509 (4)	0.0365 (4)	−0.0112 (3)	−0.0117 (3)	−0.0121 (3)
O1	0.0696 (14)	0.0593 (12)	0.0318 (10)	−0.0264 (11)	−0.0109 (9)	−0.0049 (9)
O2	0.0591 (13)	0.0800 (15)	0.0359 (11)	−0.0394 (12)	0.0006 (9)	−0.0071 (10)
O3	0.0679 (14)	0.0494 (12)	0.0440 (12)	−0.0029 (10)	0.0006 (10)	−0.0037 (9)
O4	0.0500 (12)	0.0556 (12)	0.0572 (13)	−0.0125 (10)	−0.0134 (10)	−0.0236 (10)
O5	0.0550 (13)	0.0645 (13)	0.0417 (11)	−0.0217 (10)	−0.0084 (9)	−0.0046 (10)
O6	0.0482 (12)	0.0779 (15)	0.0545 (13)	−0.0015 (11)	−0.0233 (10)	−0.0234 (11)
O9	0.0584 (13)	0.0617 (13)	0.0338 (11)	−0.0306 (11)	−0.0135 (10)	0.0024 (9)
O8	0.0410 (12)	0.0570 (13)	0.0404 (11)	−0.0141 (10)	−0.0027 (9)	0.0041 (10)
O7	0.0477 (14)	0.0686 (15)	0.0762 (16)	−0.0047 (11)	−0.0186 (12)	−0.0392 (13)
N	0.088 (2)	0.0558 (17)	0.0689 (19)	−0.0336 (16)	−0.0173 (17)	−0.0140 (15)
C1	0.0441 (15)	0.0325 (13)	0.0364 (14)	−0.0141 (11)	−0.0097 (11)	−0.0008 (10)
C2	0.0555 (18)	0.0425 (15)	0.0385 (15)	−0.0123 (13)	−0.0181 (13)	−0.0015 (12)
C3	0.0447 (17)	0.0518 (17)	0.0597 (19)	−0.0029 (14)	−0.0245 (15)	−0.0075 (14)
C4	0.0386 (15)	0.0483 (16)	0.0499 (17)	−0.0022 (12)	−0.0121 (13)	−0.0122 (13)
C5	0.0377 (14)	0.0339 (13)	0.0393 (14)	−0.0112 (11)	−0.0089 (11)	−0.0045 (11)
C6	0.0343 (14)	0.0426 (15)	0.0393 (14)	−0.0082 (11)	−0.0059 (11)	−0.0099 (11)
C7	0.0385 (14)	0.0392 (14)	0.0345 (13)	−0.0135 (11)	−0.0086 (11)	−0.0068 (11)
C8	0.0322 (13)	0.0489 (15)	0.0403 (15)	−0.0102 (12)	−0.0101 (11)	−0.0072 (12)
C9	0.0343 (14)	0.0465 (15)	0.0352 (14)	−0.0116 (12)	−0.0032 (11)	−0.0057 (11)
C10	0.0375 (14)	0.0327 (13)	0.0351 (13)	−0.0154 (11)	−0.0076 (11)	−0.0023 (10)
C11	0.136 (4)	0.068 (3)	0.101 (4)	−0.047 (3)	−0.033 (3)	0.005 (2)
C12	0.089 (3)	0.086 (3)	0.087 (3)	−0.035 (2)	−0.008 (2)	0.012 (2)
C13	0.088 (3)	0.082 (3)	0.080 (3)	−0.029 (2)	−0.022 (2)	−0.012 (2)
C14	0.115 (4)	0.165 (6)	0.126 (5)	−0.053 (4)	−0.046 (4)	−0.045 (4)
C15	0.169 (6)	0.102 (4)	0.143 (5)	−0.052 (4)	−0.008 (4)	−0.068 (4)
C16	0.162 (7)	0.232 (10)	0.194 (8)	−0.044 (6)	−0.005 (6)	−0.123 (7)

Geometric parameters (Å, º)

Zn—O8	2.049 (2)	C4—C5	1.409 (4)
Zn—O8^i	2.049 (2)	C4—H4	0.93
Zn—O9^i	2.078 (2)	C5—C6	1.416 (4)
Zn—O9	2.078 (2)	C5—C10	1.421 (4)
Zn—O7	2.130 (2)	C6—C7	1.372 (4)
Zn—O7^i	2.130 (2)	C6—H6	0.93
S1—O3	1.441 (2)	C7—C8	1.401 (4)
S1—O2	1.446 (2)	C8—C9	1.372 (4)
S1—O1	1.462 (2)	C8—H8	0.93
S1—C1	1.772 (3)	C9—C10	1.419 (4)
S2—O6	1.444 (2)	C9—H9	0.93
S2—O5	1.446 (2)	C11—C12	1.470 (6)
S2—O4	1.463 (2)	C11—H11A	0.97
S2—C7	1.775 (3)	C11—H11B	0.97
O9—H9A	0.85 (1)	C12—H12A	0.96
O9—H9B	0.84 (1)	C12—H12B	0.96
O8—H8A	0.83 (1)	C12—H12C	0.96
O8—H8B	0.84 (1)	C13—C14	1.485 (5)
O7—H7A	0.84 (1)	C13—H13A	0.97
O7—H7B	0.84 (1)	C13—H13B	0.97
N—C13	1.472 (5)	C14—H14A	0.96
N—C11	1.494 (5)	C14—H14B	0.96
N—C15	1.572 (7)	C14—H14C	0.96
N—H0N	0.94 (4)	C15—C16	1.401 (8)
C1—C2	1.373 (4)	C15—H15A	0.97
C1—C10	1.429 (3)	C15—H15B	0.97
C2—C3	1.412 (4)	C16—H16A	0.96
C2—H2	0.93	C16—H16B	0.96
C3—C4	1.354 (4)	C16—H16C	0.96
C3—H3	0.93
O8—Zn—O8^i	180.00 (12)	C3—C4—C5	120.7 (3)
O8—Zn—O9^i	93.85 (8)	C3—C4—H4	119.6
O8^i—Zn—O9^i	86.15 (8)	C5—C4—H4	119.6
O8—Zn—O9	86.15 (8)	C4—C5—C6	120.7 (2)
O8^i—Zn—O9	93.85 (8)	C4—C5—C10	120.0 (2)
O9^i—Zn—O9	180.00 (14)	C6—C5—C10	119.3 (2)
O8—Zn—O7	93.45 (9)	C7—C6—C5	120.6 (2)
O8^i—Zn—O7	86.55 (9)	C7—C6—H6	119.7
O9^i—Zn—O7	92.21 (9)	C5—C6—H6	119.7
O9—Zn—O7	87.79 (9)	C6—C7—C8	120.5 (2)
O8—Zn—O7^i	86.55 (9)	C6—C7—S2	118.5 (2)
O8^i—Zn—O7^i	93.45 (9)	C8—C7—S2	120.9 (2)
O9^i—Zn—O7^i	87.79 (9)	C9—C8—C7	120.1 (2)
O9—Zn—O7^i	92.21 (9)	C9—C8—H8	120.0
O7—Zn—O7^i	180.00 (13)	C7—C8—H8	120.0
O3—S1—O2	114.27 (14)	C8—C9—C10	121.2 (2)
O3—S1—O1	110.79 (13)	C8—C9—H9	119.4
O2—S1—O1	112.34 (12)	C10—C9—H9	119.4
O3—S1—C1	106.45 (12)	C9—C10—C5	118.3 (2)
O2—S1—C1	106.82 (12)	C9—C10—C1	123.9 (2)
O1—S1—C1	105.51 (13)	C5—C10—C1	117.8 (2)
O6—S2—O5	114.51 (14)	C12—C11—N	113.6 (4)
O6—S2—O4	112.60 (12)	C12—C11—H11A	108.8
O5—S2—O4	111.63 (13)	N—C11—H11A	108.8
O6—S2—C7	106.54 (13)	C12—C11—H11B	108.8
O5—S2—C7	105.66 (12)	N—C11—H11B	108.8
O4—S2—C7	105.05 (12)	H11A—C11—H11B	107.7
Zn—O9—H9A	122 (2)	C11—C12—H12A	109.5
Zn—O9—H9B	116 (2)	C11—C12—H12B	109.5
H9A—O9—H9B	105 (2)	H12A—C12—H12B	109.5
Zn—O8—H8A	114 (2)	C11—C12—H12C	109.5
Zn—O8—H8B	126 (2)	H12A—C12—H12C	109.5
H8A—O8—H8B	110 (2)	H12B—C12—H12C	109.5
Zn—O7—H7A	113 (3)	N—C13—C14	114.1 (4)
Zn—O7—H7B	121 (3)	N—C13—H13A	108.7
H7A—O7—H7B	106 (2)	C14—C13—H13A	108.7
C13—N—C11	117.7 (4)	N—C13—H13B	108.7
C13—N—C15	116.9 (4)	C14—C13—H13B	108.7
C11—N—C15	103.9 (4)	H13A—C13—H13B	107.6
C13—N—H0N	108 (2)	C13—C14—H14A	109.5
C11—N—H0N	105 (2)	C13—C14—H14B	109.5
C15—N—H0N	104 (2)	H14A—C14—H14B	109.5
C2—C1—C10	120.6 (3)	C13—C14—H14C	109.5
C2—C1—S1	118.5 (2)	H14A—C14—H14C	109.5
C10—C1—S1	120.9 (2)	H14B—C14—H14C	109.5
C1—C2—C3	120.3 (3)	C16—C15—N	112.8 (5)
C1—C2—H2	119.8	C16—C15—H15A	109.0
C3—C2—H2	119.8	N—C15—H15A	109.0
C4—C3—C2	120.5 (3)	C16—C15—H15B	109.0
C4—C3—H3	119.7	N—C15—H15B	109.0
C2—C3—H3	119.7	H15A—C15—H15B	107.8
O3—S1—C1—C2	120.5 (2)	O4—S2—C7—C8	−117.0 (2)
O2—S1—C1—C2	−117.0 (2)	C6—C7—C8—C9	1.1 (4)
O1—S1—C1—C2	2.7 (2)	S2—C7—C8—C9	179.7 (2)
O3—S1—C1—C10	−57.7 (2)	C7—C8—C9—C10	−0.6 (4)
O2—S1—C1—C10	64.8 (2)	C8—C9—C10—C5	−0.2 (4)
O1—S1—C1—C10	−175.49 (19)	C8—C9—C10—C1	−179.5 (2)
C10—C1—C2—C3	1.7 (4)	C4—C5—C10—C9	−179.3 (2)
S1—C1—C2—C3	−176.5 (2)	C6—C5—C10—C9	0.3 (3)
C1—C2—C3—C4	−1.3 (4)	C4—C5—C10—C1	0.1 (3)
C2—C3—C4—C5	0.3 (4)	C6—C5—C10—C1	179.8 (2)
C3—C4—C5—C6	−179.4 (3)	C2—C1—C10—C9	178.3 (2)
C3—C4—C5—C10	0.3 (4)	S1—C1—C10—C9	−3.6 (3)
C4—C5—C6—C7	179.9 (2)	C2—C1—C10—C5	−1.1 (4)
C10—C5—C6—C7	0.2 (4)	S1—C1—C10—C5	177.05 (18)
C5—C6—C7—C8	−1.0 (4)	C13—N—C11—C12	59.2 (5)
C5—C6—C7—S2	−179.61 (19)	C15—N—C11—C12	−169.7 (4)
O6—S2—C7—C6	−178.7 (2)	C11—N—C13—C14	61.0 (5)
O5—S2—C7—C6	−56.5 (2)	C15—N—C13—C14	−63.9 (5)
O4—S2—C7—C6	61.6 (2)	C13—N—C15—C16	−54.2 (7)
O6—S2—C7—C8	2.6 (3)	C11—N—C15—C16	174.2 (6)
O5—S2—C7—C8	124.8 (2)

Symmetry code: (i) −x, −y, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N—H0N···O1	0.94 (4)	1.97 (4)	2.842 (4)	154 (3)
O7—H7A···O6	0.84 (1)	2.03 (1)	2.832 (4)	159 (3)
O7—H7B···O5^ii	0.84 (1)	2.00 (1)	2.827 (3)	169 (2)
O8—H8A···O1^iii	0.83 (1)	1.90 (1)	2.716 (3)	168 (2)
O8—H8B···O4^ii	0.84 (1)	1.91 (1)	2.727 (3)	166 (2)
O9—H9A···O2^iv	0.85 (1)	1.92 (1)	2.761 (4)	173 (2)
O9—H9B···O4^i	0.84 (1)	1.88 (1)	2.719 (4)	172 (3)
C2—H2···O1	0.93	2.41	2.827 (3)	107
C8—H8···O6	0.93	2.54	2.913 (4)	105
C12—H12C···O3^v	0.96	2.49	3.445 (4)	179

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