The dimer bis(μ-8-hydroxy-7-iodo­quinoline-5-sulfonato-κ³N,O:O′)­bis­[tri­aqua­magnesium(II)] tetrahydrate

In the title crystal structure, [Mg₂(C₉H₄INO₄S)₂(H₂O)₆]·4H₂O, the Mg²⁺ ion has a distorted octahedral coordination geometry, surrounded by N and O atoms of the oxine ring (bidentate chelation), one of the O atoms of a sulfonate group and three water mol­ecules. The inversion-related ligands, water mol­ecules and Mg²⁺ ions form a cage-like dimer. These dimers are further cross-linked by O—H...O hydrogen bonds. The title compound is isomorphous with earlier reported ferron complexes of Co, Ni and Zn.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.024
• wR factor = 0.057
• Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.566     0.788
            Tmin and Tmax expected:      0.434     0.788
            RR =      1.304
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.32

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: KM-4 CCD Software (Kuma, 1999); cell refinement: KM-4 CCD Software; data reduction: KM-4 CCD Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON97 (Spek, 1997); software used to prepare material for publication: SHELXL97.

bis(µ-8-hydroxy-7-iodoquinoline-5-sulfonato- κ³N,O:O')bis[triaquamagnesium(II)] tetrahydrate

Crystal data

[Mg2(C9H4INO4S)2(H2O)6]·4H2O	F(000) = 1824
Mr = 926.98	Dx = 2.077 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 13536 reflections
a = 22.584 (5) Å	θ = 4.2–26.1°
b = 10.026 (2) Å	µ = 2.39 mm^−1
c = 13.401 (3) Å	T = 293 K
β = 102.26 (3)°	Plate, yellow
V = 2965.1 (12) Å^3	0.40 × 0.30 × 0.10 mm
Z = 4

Data collection

Kuma KM-4 CCD κ-geometry diffractometer	2924 independent reflections
Radiation source: fine-focus sealed tube	2605 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.034
w scans	θmax = 26.1°, θmin = 4.2°
Absorption correction: multi-scan (XEMP; Siemens, 1990)	h = −27→27
Tmin = 0.566, Tmax = 0.788	k = −10→12
16426 measured reflections	l = −15→16

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)] = 0.024	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.057	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0313P)^2 + 3.8372P] where P = (Fo^2 + 2Fc^2)/3
2924 reflections	(Δ/σ)max = 0.001
199 parameters	Δρmax = 0.55 e Å^−3
0 restraints	Δρmin = −0.72 e Å^−3

Special details

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All e.s.d.'s are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refinement on F^{2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F}2, conventional R-factors R are based on F, with F set to zero for negative F^{2. The observed criterion of F}2 > σ(F^{2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F}2 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
I1	0.32276 (1)	0.29269 (1)	0.43540 (1)	0.0303 (1)
S1	0.10543 (3)	0.60285 (6)	0.35627 (4)	0.0219 (2)
Mg1	0.41332 (4)	0.77426 (8)	0.41491 (6)	0.0230 (2)
O1	0.08723 (9)	0.46729 (18)	0.37492 (15)	0.0319 (6)
O1W	0.43864 (11)	0.9733 (2)	0.41365 (17)	0.0520 (8)
O2	0.08170 (8)	0.64746 (19)	0.25148 (13)	0.0311 (6)
O2W	0.42224 (11)	0.7530 (2)	0.26372 (16)	0.0419 (7)
O3	0.09014 (9)	0.69862 (16)	0.42921 (14)	0.0269 (5)
O3W	0.49915 (9)	0.7103 (2)	0.46848 (15)	0.0370 (7)
O4	0.37398 (8)	0.58778 (16)	0.41543 (13)	0.0247 (5)
N1	0.31738 (10)	0.82211 (19)	0.37241 (15)	0.0220 (6)
C2	0.29077 (12)	0.9397 (2)	0.35455 (19)	0.0253 (7)
C3	0.22824 (12)	0.9581 (2)	0.34264 (18)	0.0261 (8)
C4	0.19218 (12)	0.8507 (2)	0.34834 (18)	0.0247 (7)
C5	0.18540 (11)	0.6015 (2)	0.37341 (18)	0.0208 (7)
C6	0.21581 (11)	0.4819 (2)	0.39133 (18)	0.0216 (7)
C7	0.27909 (11)	0.4766 (2)	0.40510 (17)	0.0203 (7)
C8	0.31477 (11)	0.5884 (2)	0.40068 (18)	0.0203 (7)
C9	0.28198 (11)	0.7133 (2)	0.37872 (17)	0.0187 (7)
C10	0.21839 (11)	0.7216 (2)	0.36643 (17)	0.0191 (7)
O4W	0.43239 (10)	0.4639 (2)	0.62389 (16)	0.0399 (7)
O5W	0.54393 (9)	0.6026 (2)	0.65834 (16)	0.0397 (7)
H1W	0.44860	1.01300	0.46860	0.0620*
H2	0.31480	1.01380	0.34970	0.0300*
H2W	0.44260	1.01770	0.36420	0.0620*
H3	0.21150	1.04290	0.33090	0.0310*
H3W	0.43060	0.82370	0.23450	0.0500*
H4	0.14930	0.86200	0.34070	0.0300*
H4W	0.41730	0.68500	0.22500	0.0500*
H5W	0.51330	0.69140	0.53080	0.0440*
H6	0.19350	0.40130	0.39500	0.0260*
H6W	0.51730	0.66760	0.42900	0.0440*
H7W	0.46110	0.51650	0.64950	0.0480*
H8W	0.41160	0.49540	0.56850	0.0480*
H9W	0.55530	0.66820	0.69800	0.0480*
H10W	0.57590	0.55900	0.65640	0.0480*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.0334 (1)	0.0154 (1)	0.0440 (1)	0.0036 (1)	0.0125 (1)	0.0039 (1)
S1	0.0236 (3)	0.0213 (3)	0.0212 (3)	−0.0007 (2)	0.0055 (2)	−0.0015 (2)
Mg1	0.0243 (4)	0.0195 (4)	0.0252 (4)	−0.0010 (3)	0.0054 (3)	0.0012 (3)
O1	0.0328 (10)	0.0244 (9)	0.0411 (11)	−0.0037 (8)	0.0140 (9)	−0.0013 (8)
O1W	0.0735 (16)	0.0341 (11)	0.0387 (12)	−0.0242 (11)	−0.0098 (11)	0.0110 (9)
O2	0.0335 (10)	0.0360 (10)	0.0210 (9)	0.0007 (8)	−0.0002 (8)	−0.0010 (8)
O2W	0.0619 (15)	0.0355 (11)	0.0334 (11)	0.0041 (10)	0.0213 (10)	0.0047 (9)
O3	0.0298 (10)	0.0268 (9)	0.0257 (9)	0.0042 (7)	0.0092 (8)	−0.0015 (7)
O3W	0.0301 (11)	0.0529 (13)	0.0289 (10)	0.0115 (9)	0.0084 (8)	0.0027 (9)
O4	0.0234 (9)	0.0169 (8)	0.0336 (10)	0.0012 (7)	0.0054 (7)	0.0006 (7)
N1	0.0290 (11)	0.0155 (9)	0.0211 (10)	−0.0005 (8)	0.0044 (9)	−0.0008 (8)
C2	0.0389 (15)	0.0135 (11)	0.0234 (12)	−0.0021 (10)	0.0066 (11)	−0.0007 (9)
C3	0.0389 (15)	0.0157 (12)	0.0229 (13)	0.0062 (10)	0.0045 (11)	0.0012 (9)
C4	0.0296 (13)	0.0213 (12)	0.0225 (13)	0.0046 (10)	0.0041 (10)	−0.0017 (10)
C5	0.0233 (12)	0.0211 (12)	0.0188 (11)	0.0009 (9)	0.0060 (10)	−0.0006 (9)
C6	0.0291 (13)	0.0171 (11)	0.0194 (12)	−0.0004 (10)	0.0072 (10)	0.0009 (9)
C7	0.0286 (13)	0.0142 (11)	0.0192 (12)	0.0033 (9)	0.0073 (10)	0.0010 (9)
C8	0.0275 (13)	0.0172 (11)	0.0162 (11)	0.0020 (9)	0.0044 (9)	−0.0020 (9)
C9	0.0268 (13)	0.0149 (11)	0.0141 (11)	−0.0007 (9)	0.0036 (9)	−0.0018 (8)
C10	0.0260 (13)	0.0177 (12)	0.0134 (11)	0.0026 (9)	0.0035 (9)	−0.0007 (8)
O4W	0.0393 (12)	0.0383 (11)	0.0404 (12)	−0.0018 (9)	0.0046 (9)	−0.0048 (9)
O5W	0.0360 (11)	0.0403 (12)	0.0410 (12)	−0.0050 (9)	0.0038 (9)	−0.0001 (9)

Geometric parameters (Å, º)

I1—C7	2.090 (2)	O4W—H7W	0.8496
S1—O1	1.457 (2)	O5W—H10W	0.8491
S1—O2	1.4628 (18)	O5W—H9W	0.8503
S1—O3	1.4629 (19)	N1—C9	1.366 (3)
S1—C5	1.772 (3)	N1—C2	1.322 (3)
Mg1—O1W	2.077 (2)	C2—C3	1.399 (4)
Mg1—O2W	2.089 (2)	C3—C4	1.362 (3)
Mg1—O3W	2.023 (2)	C4—C10	1.423 (3)
Mg1—O4	2.0707 (19)	C5—C6	1.377 (3)
Mg1—N1	2.174 (2)	C5—C10	1.429 (3)
Mg1—O3^i	2.124 (2)	C6—C7	1.403 (4)
O4—C8	1.310 (3)	C7—C8	1.389 (3)
O1W—H1W	0.8252	C8—C9	1.453 (3)
O1W—H2W	0.8188	C9—C10	1.413 (4)
O2W—H4W	0.8497	C2—H2	0.9304
O2W—H3W	0.8502	C3—H3	0.9302
O3W—H6W	0.8505	C4—H4	0.9587
O3W—H5W	0.8498	C6—H6	0.9591
O4W—H8W	0.8504
I1···O4	3.2085 (18)	O5W···H7W	2.0407
I1···O4W	3.578 (2)	O5W···H5W	1.9210
I1···C2^ii	3.727 (2)	O5W···H7W^ix	2.7411
I1···C6^iii	3.820 (2)	N1···O1W	3.076 (3)
I1···C4^iv	3.790 (3)	N1···O2W	3.110 (3)
I1···O5W^v	3.654 (2)	N1···O4	2.678 (3)
I1···I1^iii	4.1166 (10)	N1···O3^i	3.019 (3)
I1···H2^ii	3.0137	C2···I1^xiii	3.727 (2)
I1···H8W	3.1334	C2···C5^i	3.594 (4)
I1···H10W^v	3.1872	C2···C6^i	3.529 (4)
I1···H6^iii	3.0721	C2···C7^vii	3.522 (3)
S1···H4	2.8042	C2···C5^vii	3.599 (3)
S1···H2W^iv	3.0452	C2···C6^vii	3.294 (4)
S1···H3W^iv	3.0910	C3···C6^i	3.571 (3)
S1···H1W^i	3.0923	C3···C7^vii	3.294 (3)
S1···H9W^vi	3.1670	C3···C7^i	3.482 (3)
O1···O1W^i	3.070 (3)	C3···C8^vii	3.455 (3)
O1···O2W^iv	2.819 (3)	C4···O2	3.269 (3)
O1W···O2W	2.956 (3)	C4···O3	3.142 (3)
O1W···O3^i	2.900 (3)	C4···I1^vii	3.790 (3)
O1W···N1	3.076 (3)	C4···C8^i	3.455 (3)
O1W···C2	3.282 (4)	C5···C2^i	3.594 (4)
O1W···O3W	2.989 (3)	C5···C2^iv	3.599 (3)
O1W···S1^i	3.519 (2)	C6···C3^i	3.571 (3)
O1W···O1^i	3.070 (3)	C6···C2^i	3.529 (4)
O1W···O2^vii	2.779 (3)	C6···I1^iii	3.819 (2)
O2···O1W^iv	2.779 (3)	C6···C2^iv	3.294 (4)
O2···C4	3.269 (3)	C7···C3^iv	3.294 (3)
O2···O5W^vi	2.848 (3)	C7···C3^i	3.482 (3)
O2W···O4	3.001 (3)	C7···C2^iv	3.522 (3)
O2W···N1	3.110 (3)	C8···C3^iv	3.455 (3)
O2W···O1W	2.956 (3)	C8···C4^i	3.455 (3)
O2W···O3W	2.951 (3)	C9···C10^i	3.479 (3)
O2W···O1^vii	2.819 (3)	C10···C9^i	3.479 (3)
O2W···O4W^viii	2.911 (3)	C8···H3^iv	3.0675
O3···N1^i	3.019 (3)	C8···H8W	2.9361
O3···O1W^i	2.900 (3)	H1W···O1W^xii	2.6995
O3···O3W^i	2.820 (3)	H1W···S1^i	3.0923
O3···O4^i	2.977 (2)	H1W···O1^i	2.4108
O3···C4	3.142 (3)	H1W···H1W^xii	2.3101
O3W···O4W^v	2.790 (3)	H2···O1W	2.7755
O3W···O3^i	2.820 (3)	H2···I1^xiii	3.0136
O3W···O2W	2.951 (3)	H2W···O2^vii	2.0089
O3W···O5W	2.751 (3)	H2W···H3W	2.5841
O3W···O4	3.025 (3)	H2W···S1^vii	3.0452
O3W···O1W	2.989 (3)	H3···C8^vii	3.0675
O4···O5W^v	2.973 (3)	H3W···S1^vii	3.0910
O4···O3^i	2.977 (2)	H3W···O1^vii	2.0332
O4···O4W	3.086 (3)	H3W···H2W	2.5841
O4···I1	3.2085 (18)	H4···S1	2.8042
O4···O3W	3.025 (3)	H4···O4W^i	2.6547
O4···O2W	3.001 (3)	H4···O2	2.7589
O4···N1	2.678 (3)	H4···H8W^i	2.4753
O4W···O5W^ix	3.174 (3)	H4···H9W^vi	2.5556
O4W···O2W^x	2.911 (3)	H4···O3	2.5589
O4W···O3W^v	2.790 (3)	H4W···H7W^viii	2.5512
O4W···O4	3.086 (3)	H4W···O4W^viii	2.0921
O4W···I1	3.578 (2)	H5W···H10W	2.3629
O4W···O5W	2.828 (3)	H5W···O5W	1.9210
O5W···O3W	2.751 (3)	H5W···H9W	2.2520
O5W···O4W	2.828 (3)	H6···I1^iii	3.0721
O5W···O4^v	2.973 (3)	H6···O1	2.4486
O5W···O4W^ix	3.174 (3)	H6W···H7W^v	2.2292
O5W···O2^xi	2.848 (3)	H6W···H8W^v	2.2863
O5W···I1^v	3.654 (2)	H6W···O4W^v	1.9681
O1···H1W^i	2.4108	H7W···O5W	2.0407
O1···H3W^iv	2.0332	H7W···H9W	2.5835
O1···H6	2.4486	H7W···H4W^x	2.5512
O1W···H1W^xii	2.6995	H7W···H6W^v	2.2292
O1W···H2	2.7755	H7W···O5W^ix	2.7411
O1W···H3W	2.8038	H8W···O4	2.2466
O2···H2W^iv	2.0089	H8W···I1	3.1334
O2···H4	2.7589	H8W···H4^i	2.4753
O2···H9W^vi	2.0257	H8W···C8	2.9361
O2W···H6W	2.8685	H8W···H6W^v	2.2863
O3···H5W^i	2.7372	H9W···H5W	2.2520
O3···H1W^i	2.7661	H9W···H7W	2.5835
O3···H4	2.5589	H9W···S1^xi	3.1670
O4···H10W^v	2.1991	H9W···O2^xi	2.0257
O4···H8W	2.2466	H9W···H4^xi	2.5556
O4W···H4^i	2.6547	H10W···H5W	2.3629
O4W···H4W^x	2.0921	H10W···I1^v	3.1873
O4W···H6W^v	1.9681	H10W···O4^v	2.1991
O1—S1—O2	113.00 (12)	H7W—O4W—H8W	110.77
O1—S1—O3	112.49 (12)	H9W—O5W—H10W	105.75
O1—S1—C5	106.72 (11)	Mg1—N1—C9	111.81 (16)
O2—S1—O3	110.51 (11)	Mg1—N1—C2	129.33 (18)
O2—S1—C5	106.40 (11)	C2—N1—C9	118.3 (2)
O3—S1—C5	107.29 (12)	N1—C2—C3	123.2 (2)
O1W—Mg1—O2W	90.39 (9)	C2—C3—C4	119.4 (2)
O1W—Mg1—O3W	93.60 (10)	C3—C4—C10	119.8 (2)
O1W—Mg1—O4	170.63 (10)	S1—C5—C10	121.08 (17)
O1W—Mg1—N1	92.67 (10)	C6—C5—C10	119.8 (2)
O1W—Mg1—O3^i	87.29 (9)	S1—C5—C6	119.08 (18)
O2W—Mg1—O3W	91.68 (10)	C5—C6—C7	120.8 (2)
O2W—Mg1—O4	92.35 (9)	C6—C7—C8	123.2 (2)
O2W—Mg1—N1	93.69 (10)	I1—C7—C6	118.99 (15)
O2W—Mg1—O3^i	176.34 (10)	I1—C7—C8	117.79 (18)
O3W—Mg1—O4	95.28 (9)	O4—C8—C7	124.9 (2)
O3W—Mg1—N1	171.71 (9)	C7—C8—C9	115.4 (2)
O3^i—Mg1—O3W	85.65 (9)	O4—C8—C9	119.7 (2)
O4—Mg1—N1	78.21 (8)	N1—C9—C10	122.7 (2)
O3^i—Mg1—O4	90.39 (8)	N1—C9—C8	114.9 (2)
O3^i—Mg1—N1	89.23 (9)	C8—C9—C10	122.4 (2)
S1—O3—Mg1^i	143.54 (11)	C5—C10—C9	118.3 (2)
Mg1—O4—C8	114.85 (14)	C4—C10—C9	116.7 (2)
Mg1—O1W—H1W	118.66	C4—C10—C5	125.0 (2)
Mg1—O1W—H2W	127.34	N1—C2—H2	118.38
H1W—O1W—H2W	113.83	C3—C2—H2	118.44
H3W—O2W—H4W	113.64	C4—C3—H3	120.38
Mg1—O2W—H4W	130.31	C2—C3—H3	120.26
Mg1—O2W—H3W	115.99	C3—C4—H4	120.20
H5W—O3W—H6W	111.64	C10—C4—H4	120.01
Mg1—O3W—H6W	119.40	C7—C6—H6	119.54
Mg1—O3W—H5W	123.46	C5—C6—H6	119.64
O1—S1—O3—Mg1^i	38.9 (3)	Mg1—N1—C9—C10	172.55 (18)
O2—S1—O3—Mg1^i	166.20 (19)	C9—N1—C2—C3	0.5 (4)
C5—S1—O3—Mg1^i	−78.2 (2)	Mg1—N1—C9—C8	−6.5 (2)
O1—S1—C5—C6	5.2 (2)	C2—N1—C9—C8	−178.7 (2)
O1—S1—C5—C10	−176.35 (19)	C2—N1—C9—C10	0.3 (3)
O2—S1—C5—C6	−115.7 (2)	N1—C2—C3—C4	−0.8 (4)
O2—S1—C5—C10	62.7 (2)	C2—C3—C4—C10	0.1 (4)
O3—S1—C5—C6	126.0 (2)	C3—C4—C10—C5	−179.6 (2)
O3—S1—C5—C10	−55.6 (2)	C3—C4—C10—C9	0.7 (3)
O1W—Mg1—N1—C2	−0.1 (2)	C10—C5—C6—C7	1.4 (4)
O1W—Mg1—N1—C9	−171.19 (16)	S1—C5—C10—C4	1.6 (3)
O2W—Mg1—N1—C2	−90.6 (2)	S1—C5—C10—C9	−178.67 (17)
O2W—Mg1—N1—C9	98.25 (16)	C6—C5—C10—C4	−179.9 (2)
O4—Mg1—N1—C2	177.8 (2)	C6—C5—C10—C9	−0.2 (3)
O4—Mg1—N1—C9	6.62 (15)	S1—C5—C6—C7	179.88 (18)
O3^i—Mg1—N1—C2	87.2 (2)	C5—C6—C7—I1	178.59 (18)
O3^i—Mg1—N1—C9	−83.94 (16)	C5—C6—C7—C8	−0.7 (4)
O1W^i—Mg1^i—O3—S1	−35.6 (2)	I1—C7—C8—C9	179.61 (16)
O3W^i—Mg1^i—O3—S1	−129.4 (2)	C6—C7—C8—O4	178.4 (2)
O4^i—Mg1^i—O3—S1	135.3 (2)	C6—C7—C8—C9	−1.1 (3)
N1^i—Mg1^i—O3—S1	57.1 (2)	I1—C7—C8—O4	−1.0 (3)
C8^i—Mg1^i—O3—S1	111.1 (2)	O4—C8—C9—N1	1.9 (3)
O2W—Mg1—O4—C8	−99.05 (17)	C7—C8—C9—N1	−178.7 (2)
O3W—Mg1—O4—C8	169.05 (16)	C7—C8—C9—C10	2.3 (3)
N1—Mg1—O4—C8	−5.76 (16)	O4—C8—C9—C10	−177.2 (2)
O3^i—Mg1—O4—C8	83.38 (17)	N1—C9—C10—C4	−0.9 (3)
Mg1—O4—C8—C7	−175.22 (19)	C8—C9—C10—C4	178.1 (2)
Mg1—O4—C8—C9	4.2 (3)	C8—C9—C10—C5	−1.6 (3)
Mg1—N1—C2—C3	−170.12 (18)	N1—C9—C10—C5	179.4 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···O1^i	0.83	2.41	3.070 (3)	138
O1W—H2W···O2^vii	0.82	2.01	2.779 (3)	157
O2W—H3W···O1^vii	0.85	2.03	2.819 (3)	153
O2W—H4W···O4W^viii	0.85	2.09	2.911 (3)	162
O3W—H5W···O5W	0.85	1.92	2.751 (3)	165
O3W—H6W···O4W^v	0.85	1.97	2.790 (3)	162
O4W—H7W···O5W	0.85	2.04	2.828 (3)	154
O4W—H8W···O4	0.85	2.25	3.086 (3)	169
O5W—H9W···O2^xi	0.85	2.03	2.848 (3)	163
O5W—H10W···O4^v	0.85	2.20	2.973 (3)	151
C2—H2···I1^xiii	0.93	3.01	3.727 (2)	135
C4—H4···O3	0.96	2.56	3.142 (3)	119
C6—H6···O1	0.96	2.45	2.869 (3)	106

Symmetry codes: (i) −x+1/2, −y+3/2, −z+1; (v) −x+1, −y+1, −z+1; (vii) −x+1/2, y+1/2, −z+1/2; (viii) x, −y+1, z−1/2; (xi) x+1/2, −y+3/2, z+1/2; (xiii) x, y+1, z.