catena-Poly­[cyclo­hexane-1,4-di­ammonium [[dioxo­(sulfato-κ2O,O′)­uranium(VI)]-μ-sulfato] dihydrate]

Doran, M.B.; Norquist, A.J.; O'Hare, D.

doi:10.1107/S1600536803015836

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catena-Poly[cyclohexane-1,4-diammonium [[dioxo(sulfato-κ²O,O′)uranium(VI)]-μ-sulfato] dihydrate]

M. B. Doran, A. J. Norquist and D. O'Hare

The title compound, (C₆H₁₆N₂)[UO₂(SO₄)₂]·2H₂O, contains anionic [UO₂(SO₄)₂]²⁻ chains with cyclohexane-1,4-diammonium cations balancing the charge. Each U^VI atom is seven-coordinate in a pentagonal bipyramidal geometry and the sulfate tetrahedra either bridge between two adjacent uranium centres or share an edge with a single [UO₇] polyhedron.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803015836/cf6264sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536803015836/cf6264Isup2.hkl Contains datablock I

CCDC reference: 222813

checkCIF report

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.006 Å
R factor = 0.020
wR factor = 0.047
Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.99

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?

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

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

Comment top

The chemistry of open-framework metal phosphates is well known (Cheetham et al., 1999). Despite the depth of this investigation, little effort has been expended upon the analogous sulfate systems. Reports of organically templated metal sulfates have only appeared in the literature in the last two years. Compounds incorporating Sc (Bull et al., 2002), V (Paul, Chaudhury, Nagarajan & Rao, 2003; Khan et al., 1999), Cd (Paul et al., 2002b; Choudhury et al., 2001), Fe (Paul et al., 2002, 2002a; Paul, Choudhury & Rao, 2003), Ce (Wang et al., 2002), La (Bataille & Louer, 2002; Xing et al., 2003) and U (Doran et al., 2002, 2003; Norquist et al., 2002, 2003; Thomas et al., 2003) are known. These compounds exhibit great structural diversity, with structures ranging from molecular anions to three-dimensional microporous materials. This report contains the synthesis and structure of an organically templated uranium(VI) sulfate, [C₆H₁₆N₂][UO₂(SO₄)₂], (I), denoted USO-23 (uranium sulfate from Oxford).

One distinct uranium environment is observed in USO-23. U1 is seven-coordinate in a pentagonal bipyramidal geometry. It is bound to two oxide ligands through short `uranyl' bonds. The U1═O1 and U1═O2 distances are 1.761 (3) and 1.771 (3) Å, respectively; these distance are close to the average reported value of 1.758 (4) Å (Burns et al., 1997), and the O1—U1—O2 angle is close to linear, with a value of 178.73 (13)°. The five equatorial coordination sites are occupied by O atoms that belong to the sulfates·Atoms O3, O4 and O5 bridge to different sulfur centres, through U—O distances ranging between 2.354 (3) and 2.381 (3) Å. The remaining two O atoms are bound to a single sulfur centre. These U—O bonds are longer, with distances of 2.450 (3) and 2.451 (3) Å to O6 and O7, respectively. Two different sulfur environments are present in USO-23. Both S1 and S2 are bound to four O atoms in a tetrahedral fashion. However, the tetrahedron containing S1 bridges between three adjacent uranium centres, each through a single shared corner, while the S2 tetrahedra share an edge with a single uranium centre. The bridging O atoms exhibit longer S—O bonds, with lengths ranging between 1.480 (3) and 1.510 (3) Å, than the terminal O atoms. These S—O_term bonds have lengths ranging between 1.445 (3) and 1.459 (3) Å.

The [UO₇] and [SO₄] polyhedra share three corners with one another, creating one-dimensional chains (Fig. 1). The formula of the chain backbone is [UO₂(SO₄)_3/3]. This chain type is known in uranium chemistry (Norquist et al., 2003; Doran et al., 2003; Brandeburg & Loopstra, 1973; van der Putten & Loopstra, 1974; Zalkin et al., 1978; Serezhkin et al., 1981). The two non-backbone equatorial coordination sites on each [UO₇] polyhedron are occupied by an edge-shared sulfate anion. The protonated 1,4-diaminocyclohexane cations, (C₆H₁₆N₂)²⁺, reside between chains, balancing the charge (Fig. 2). A displacement ellipsoid plot is shown in Fig. 3.

Experimental top

0.4419 g (1.04 mmol) of UO₂(CH₃CO₂)₂·2H₂O, 0.3001 g (3.06 mmol) of H₂SO₄, 0.024 g (0.211 mmol) of 1,4-diaminocyclohexane and 1.0002 g (55.5 mmol) of water were placed in a 23 ml teflon-lined autoclave. The autoclave was heated to 453 K for 24 h, at which point it was slowly cooled to 297 K over an additional 24 h. The autoclave was opened in air and the products recovered by filtration.

Computing details top

Data collection: COLLECT (Nonius, 1997); cell refinement: DENZO and SCALEPACK; data reduction: DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: CRYSTALS (Watkin et al., 2001); molecular graphics: CAMERON (Watkin et al., 1996); software used to prepare material for publication: CRYSTALS.

Figures top

	Fig. 1. Chains in USO-23. Green pentagonal bipyramids and blue tetrahedra represent [UO₇] and [SO₄], respectively.
	Fig. 2. Three-dimensional packing of USO-23. Green pentagonal bipyramids and blue tetrahedra represent [UO₇] and [SO₄], respectively. H atoms have been omitted for clarity.
	Fig. 3. Displacement ellipsoid plot of the title compound, with the atomic numbering scheme. Ellipsoids are drawn at the 50% probability level.

(I) top

Crystal data top

(C₆H₁₆N₂)[UO₂(SO₄)₂]·2H₂O	Z = 2
M_r = 614.39	F(000) = 559.718
Triclinic, P1	D_x = 2.508 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.7813 (1) Å	Cell parameters from 3432 reflections
b = 10.0636 (2) Å	θ = 5–27°
c = 12.9753 (3) Å	µ = 10.30 mm⁻¹
α = 76.7537 (7)°	T = 150 K
β = 75.6074 (7)°	Rod, yellow
γ = 74.3971 (13)°	0.50 × 0.06 × 0.04 mm
V = 813.50 (4) Å³

Data collection top

Enraf Nonius Kappa CCD diffractometer	3353 reflections with I > 3σ(I)
Graphite monochromator	R_int = 0.020
ω scans	θ_max = 27.5°, θ_min = 5.1°
Absorption correction: multi-scan (Otwinowski & Minor, 1997)	h = −8→8
T_min = 0.51, T_max = 0.66	k = −13→13
6840 measured reflections	l = −16→16
3700 independent reflections

Refinement top

Refinement on F²	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters not refined
R[F² > 2σ(F²)] = 0.020	Chebychev polynomial with 5 parameters (Carruthers & Watkin, 1979), 13.4, 18.9, 11.8, 4.59, 1.99
wR(F²) = 0.047	(Δ/σ)_max = 0.001
S = 0.87	Δρ_max = 1.31 e Å⁻³
3353 reflections	Δρ_min = −1.11 e Å⁻³
209 parameters	Extinction correction: Larson (1970), equation 22
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 15.9 (15)

Crystal data top

(C₆H₁₆N₂)[UO₂(SO₄)₂]·2H₂O	γ = 74.3971 (13)°
M_r = 614.39	V = 813.50 (4) Å³
Triclinic, P1	Z = 2
a = 6.7813 (1) Å	Mo Kα radiation
b = 10.0636 (2) Å	µ = 10.30 mm⁻¹
c = 12.9753 (3) Å	T = 150 K
α = 76.7537 (7)°	0.50 × 0.06 × 0.04 mm
β = 75.6074 (7)°

Data collection top

Enraf Nonius Kappa CCD diffractometer	3700 independent reflections
Absorption correction: multi-scan (Otwinowski & Minor, 1997)	3353 reflections with I > 3σ(I)
T_min = 0.51, T_max = 0.66	R_int = 0.020
6840 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.020	209 parameters
wR(F²) = 0.047	H-atom parameters not refined
S = 0.87	Δρ_max = 1.31 e Å⁻³
3353 reflections	Δρ_min = −1.11 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
U1	0.23167 (2)	0.667358 (14)	−0.165208 (11)	0.0078
S1	−0.25911 (13)	0.54458 (9)	−0.09811 (7)	0.0111
S2	0.25331 (14)	0.90528 (9)	−0.36488 (7)	0.0135
O9	0.3559 (5)	0.8790 (4)	−0.4724 (2)	0.0247
O1	0.0897 (4)	0.7874 (3)	−0.0788 (2)	0.0165
O2	0.3693 (4)	0.5469 (3)	−0.2532 (2)	0.0148
O5	−0.0747 (4)	0.5985 (3)	−0.1635 (2)	0.0162
O10	0.1602 (5)	1.0536 (3)	−0.3631 (3)	0.0217
O7	0.4009 (4)	0.8468 (3)	−0.2883 (2)	0.0169
O6	0.0863 (4)	0.8228 (3)	−0.3166 (2)	0.0181
N1	0.1853 (5)	0.2402 (4)	0.4222 (3)	0.0180
O8	−0.2639 (4)	0.4160 (3)	−0.1297 (2)	0.0174
O4	0.2467 (4)	0.4785 (3)	−0.0179 (2)	0.0148
O3	0.5512 (4)	0.6548 (3)	−0.1145 (2)	0.0159
N2	0.4591 (6)	0.2429 (4)	−0.1654 (3)	0.0202
C5	0.3385 (6)	0.0279 (4)	−0.0659 (3)	0.0173
C1	0.0918 (6)	0.3915 (4)	0.4335 (3)	0.0158
C6	0.6671 (6)	0.0754 (4)	−0.0409 (3)	0.0189
C4	0.4472 (6)	0.1393 (4)	−0.0611 (3)	0.0153
C3	0.2290 (6)	0.4443 (4)	0.4847 (3)	0.0179
C2	−0.1289 (6)	0.4034 (4)	0.5006 (3)	0.0192
O11	0.1043 (5)	0.2817 (3)	−0.2505 (3)	0.0245
O12	0.2903 (5)	0.9040 (4)	−0.6784 (3)	0.0333
H17	0.4188	−0.0234	−0.1270	0.0217*
H18	0.1935	0.0719	−0.0781	0.0217*
H8	0.0829	0.4523	0.3609	0.0182*
H20	0.7356	0.1512	−0.0388	0.0227*
H19	0.7515	0.0241	−0.1014	0.0227*
H16	0.3629	0.1878	0.0008	0.0170*
H11	0.2445	0.3844	0.5568	0.0220*
H12	0.3717	0.4391	0.4368	0.0220*
H10	−0.1232	0.3429	0.5735	0.0232*
H9	−0.2154	0.3702	0.4637	0.0232*
H6	0.3308	0.2309	0.3780	0.0218*
H5	0.1904	0.1813	0.4956	0.0218*
H7	0.0985	0.2067	0.3859	0.0218*
H14	0.3151	0.2865	−0.1799	0.0237*
H15	0.5259	0.3182	−0.1606	0.0237*
H13	0.5444	0.1937	−0.2264	0.0237*
H2	0.1336	0.1940	−0.2808	0.0292*
H1	−0.0423	0.2999	−0.2081	0.0292*
H3	0.1379	0.9318	−0.6794	0.0389*
H4	0.3110	0.8685	−0.6025	0.0389*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
U1	0.00624 (8)	0.00908 (8)	0.00811 (8)	−0.00227 (4)	−0.00245 (4)	−0.00009 (4)
S1	0.0087 (4)	0.0130 (4)	0.0119 (4)	−0.0040 (3)	−0.0033 (3)	0.0003 (3)
S2	0.0152 (4)	0.0124 (4)	0.0128 (4)	−0.0040 (3)	−0.0048 (3)	0.0014 (3)
O9	0.0295 (16)	0.0301 (17)	0.0153 (14)	−0.0085 (13)	−0.0032 (12)	−0.0044 (12)
O1	0.0179 (13)	0.0161 (13)	0.0164 (13)	−0.002 (1)	−0.0052 (11)	−0.0045 (11)
O2	0.0159 (13)	0.0140 (13)	0.0138 (12)	−0.004 (1)	−0.002 (1)	−0.002 (1)
O5	0.0141 (13)	0.0232 (14)	0.0134 (12)	−0.0101 (11)	−0.004 (1)	0.0011 (11)
O10	0.0246 (15)	0.0151 (14)	0.0246 (15)	−0.0033 (11)	−0.0090 (12)	0.0011 (11)
O7	0.0165 (13)	0.0182 (14)	0.0175 (13)	−0.0068 (11)	−0.0070 (11)	0.0016 (11)
O6	0.0178 (13)	0.0162 (13)	0.0215 (14)	−0.0075 (11)	−0.0084 (11)	0.0038 (11)
N1	0.0192 (16)	0.0160 (16)	0.0192 (16)	−0.0035 (13)	−0.0048 (13)	−0.0035 (13)
O8	0.0155 (13)	0.0155 (13)	0.0229 (14)	−0.005 (1)	−0.0046 (11)	−0.0044 (11)
O4	0.0154 (13)	0.0172 (13)	0.0111 (12)	−0.004 (1)	−0.005 (1)	0.002 (1)
O3	0.0142 (13)	0.0134 (13)	0.0189 (13)	0.000 (1)	−0.006 (1)	−0.001 (1)
N2	0.0222 (17)	0.0143 (16)	0.0231 (18)	−0.0044 (13)	−0.0063 (14)	0.0006 (13)
C5	0.0175 (18)	0.0159 (18)	0.0227 (19)	−0.0059 (14)	−0.0085 (15)	−0.0040 (15)
C1	0.0144 (17)	0.0150 (17)	0.0180 (18)	−0.0025 (14)	−0.0045 (14)	−0.0027 (14)
C6	0.0198 (19)	0.0163 (18)	0.0222 (19)	−0.0068 (15)	−0.0069 (15)	−0.0001 (15)
C4	0.0178 (18)	0.0093 (16)	0.0169 (18)	−0.0011 (13)	−0.0024 (14)	−0.0021 (13)
C3	0.0126 (17)	0.0194 (19)	0.0227 (19)	−0.0025 (14)	−0.0042 (14)	−0.0062 (15)
C2	0.0182 (19)	0.0200 (19)	0.0212 (19)	−0.0080 (15)	−0.0020 (15)	−0.0049 (15)
O11	0.0214 (15)	0.0252 (16)	0.0263 (16)	−0.0022 (12)	−0.0044 (12)	−0.0073 (13)
O12	0.0248 (17)	0.051 (2)	0.0213 (16)	−0.0002 (15)	−0.0058 (13)	−0.0087 (15)

Geometric parameters (Å, º) top

U1—O1	1.761 (3)	C5—C6^iv	1.529 (6)
U1—O2	1.771 (3)	O11—H1	1.000
U1—O3	2.381 (3)	O11—H2	1.000
U1—O4	2.367 (3)	O12—H3	0.998
U1—O5	2.354 (3)	O12—H4	0.999
U1—O6	2.450 (3)	N1—H5	1.003
U1—O7	2.451 (3)	N1—H6	1.002
S1—O3ⁱ	1.480 (3)	N1—H7	1.000
S1—O4ⁱⁱ	1.489 (3)	N2—H13	1.002
S1—O5	1.485 (3)	N2—H14	1.002
S1—O8	1.454 (3)	N2—H15	1.002
S2—O6	1.510 (3)	C1—H8	1.004
S2—O7	1.498 (3)	C2—H9	1.001
S2—O9	1.445 (3)	C2—H10	1.004
S2—O10	1.459 (3)	C3—H11	1.003
N1—C1	1.510 (5)	C3—H12	1.007
N2—C4	1.506 (5)	C4—H16	1.005
C1—C2	1.522 (5)	C5—H17	1.007
C1—C3	1.524 (5)	C5—H18	1.000
C2ⁱⁱⁱ—C3	1.536 (6)	C6—H19	1.007
C4—C5	1.517 (5)	C6—H20	1.002
C4—C6	1.519 (5)

O1—U1—O2	178.73 (13)	N2—C4—C6	108.7 (3)
O1—U1—O3	92.29 (11)	C5—C4—C6	111.6 (3)
O1—U1—O4	91.55 (11)	C4—C5—C6^iv	108.4 (3)
O1—U1—O5	90.89 (12)	C4—C6—C5^iv	110.4 (3)
O1—U1—O6	90.48 (12)	C1—N1—H5	109.552
O1—U1—O7	91.12 (12)	C1—N1—H6	109.678
O2—U1—O3	88.97 (11)	C1—N1—H7	109.968
O2—U1—O4	88.81 (11)	H5—N1—H6	109.057
O2—U1—O5	87.97 (11)	H5—N1—H7	109.274
O2—U1—O6	88.67 (11)	H6—N1—H7	109.293
O2—U1—O7	89.22 (11)	C4—N2—H13	109.612
O3—U1—O4	76.52 (9)	C4—N2—H14	109.854
O3—U1—O5	157.2 (1)	C4—N2—H15	109.942
O3—U1—O6	128.23 (9)	H13—N2—H14	109.146
O3—U1—O7	71.36 (9)	H13—N2—H15	109.134
O4—U1—O5	80.81 (9)	H14—N2—H15	109.132
O4—U1—O6	155.06 (9)	N1—C1—H8	110.892
O4—U1—O7	147.84 (9)	C2—C1—H8	107.993
O5—U1—O6	74.31 (9)	C3—C1—H8	107.522
O5—U1—O7	131.18 (9)	C1—C2—H9	109.473
O6—U1—O7	56.91 (9)	C1—C2—H10	109.107
O3ⁱ—S1—O4ⁱⁱ	107.76 (16)	C3ⁱⁱⁱ—C2—H9	109.583
O3ⁱ—S1—O5	107.99 (17)	C3ⁱⁱⁱ—C2—H10	109.069
O3ⁱ—S1—O8	111.13 (16)	H9—C2—H10	109.067
O4ⁱⁱ—S1—O5	107.95 (15)	C1—C3—H11	109.818
O4ⁱⁱ—S1—O8	111.40 (17)	C1—C3—H12	109.724
O5—S1—O8	110.47 (17)	C2ⁱⁱⁱ—C3—H11	109.486
O6—S2—O7	101.85 (16)	C2ⁱⁱⁱ—C3—H12	109.541
O6—S2—O9	111.16 (18)	H11—C3—H12	108.679
O6—S2—O10	109.02 (17)	N2—C4—H16	110.272
O7—S2—O9	110.66 (18)	C5—C4—H16	107.208
O7—S2—O10	111.43 (17)	C6—C4—H16	108.670
O9—S2—O10	112.26 (19)	C4—C5—H17	109.614
U1—O3—S1^v	135.88 (17)	C4—C5—H18	110.294
U1—O4—S1ⁱⁱ	137.50 (17)	C6^iv—C5—H17	109.325
U1—O5—S1	147.46 (17)	C6^iv—C5—H18	110.295
U1—O6—S2	100.44 (14)	H17—C5—H18	108.902
U1—O7—S2	100.74 (14)	C4—C6—H19	109.221
N1—C1—C2	108.8 (3)	C4—C6—H20	109.862
N1—C1—C3	109.9 (3)	C5^iv—C6—H19	108.934
C2—C1—C3	111.7 (3)	C5^iv—C6—H20	109.716
C1—C2—C3ⁱⁱⁱ	110.5 (3)	H19—C6—H20	108.702
C1—C3—C2ⁱⁱⁱ	109.6 (3)	H2—O11—H1	109.438
N2—C4—C5	110.4 (3)	H3—O12—H4	109.765

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

Experimental details

Crystal data
Chemical formula	(C₆H₁₆N₂)[UO₂(SO₄)₂]·2H₂O
M_r	614.39
Crystal system, space group	Triclinic, P1
Temperature (K)	150
a, b, c (Å)	6.7813 (1), 10.0636 (2), 12.9753 (3)
α, β, γ (°)	76.7537 (7), 75.6074 (7), 74.3971 (13)
V (Å³)	813.50 (4)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	10.30
Crystal size (mm)	0.50 × 0.06 × 0.04

Data collection
Diffractometer	Enraf Nonius Kappa CCD diffractometer
Absorption correction	Multi-scan (Otwinowski & Minor, 1997)
T_min, T_max	0.51, 0.66
No. of measured, independent and observed [I > 3σ(I)] reflections	6840, 3700, 3353
R_int	0.020
(sin θ/λ)_max (Å⁻¹)	0.650

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.020, 0.047, 0.87
No. of reflections	3353
No. of parameters	209
No. of restraints	?
H-atom treatment	H-atom parameters not refined
Δρ_max, Δρ_min (e Å⁻³)	1.31, −1.11

Computer programs: COLLECT (Nonius, 1997), DENZO and SCALEPACK (Otwinowski & Minor, 1997), SIR92 (Altomare et al., 1994), CRYSTALS (Watkin et al., 2001), CAMERON (Watkin et al., 1996), CRYSTALS.

Selected geometric parameters (Å, º) top

U1—O1	1.761 (3)	S1—O4ⁱⁱ	1.489 (3)
U1—O2	1.771 (3)	S1—O5	1.485 (3)
U1—O3	2.381 (3)	S1—O8	1.454 (3)
U1—O4	2.367 (3)	S2—O6	1.510 (3)
U1—O5	2.354 (3)	S2—O7	1.498 (3)
U1—O6	2.450 (3)	S2—O9	1.445 (3)
U1—O7	2.451 (3)	S2—O10	1.459 (3)
S1—O3ⁱ	1.480 (3)

O1—U1—O2	178.73 (13)	O4ⁱⁱ—S1—O5	107.95 (15)
O1—U1—O3	92.29 (11)	O4ⁱⁱ—S1—O8	111.40 (17)
O1—U1—O4	91.55 (11)	O5—S1—O8	110.47 (17)
O1—U1—O5	90.89 (12)	O6—S2—O7	101.85 (16)
O1—U1—O6	90.48 (12)	O6—S2—O9	111.16 (18)
O1—U1—O7	91.12 (12)	O6—S2—O10	109.02 (17)
O2—U1—O3	88.97 (11)	O7—S2—O9	110.66 (18)
O2—U1—O4	88.81 (11)	O7—S2—O10	111.43 (17)
O2—U1—O5	87.97 (11)	O9—S2—O10	112.26 (19)
O2—U1—O6	88.67 (11)	U1—O3—S1ⁱⁱⁱ	135.88 (17)
O2—U1—O7	89.22 (11)	U1—O4—S1ⁱⁱ	137.50 (17)
O3—U1—O4	76.52 (9)	U1—O5—S1	147.46 (17)
O3—U1—O5	157.2 (1)	U1—O6—S2	100.44 (14)
O3—U1—O6	128.23 (9)	U1—O7—S2	100.74 (14)
O3—U1—O7	71.36 (9)	N1—C1—C2	108.8 (3)
O4—U1—O5	80.81 (9)	N1—C1—C3	109.9 (3)
O4—U1—O6	155.06 (9)	C2—C1—C3	111.7 (3)
O4—U1—O7	147.84 (9)	C1—C2—C3^iv	110.5 (3)
O5—U1—O6	74.31 (9)	C1—C3—C2^iv	109.6 (3)
O5—U1—O7	131.18 (9)	N2—C4—C5	110.4 (3)
O6—U1—O7	56.91 (9)	N2—C4—C6	108.7 (3)
O3ⁱ—S1—O4ⁱⁱ	107.76 (16)	C5—C4—C6	111.6 (3)
O3ⁱ—S1—O5	107.99 (17)	C4—C5—C6^v	108.4 (3)
O3ⁱ—S1—O8	111.13 (16)	C4—C6—C5^v	110.4 (3)

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

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