Sodium percarbonate between 293 and 100 K

Sodium carbonate perhydrate, Na₂CO₃·1.5H₂O₂, commonly known as sodium percarbonate, has been structurally characterized at temperatures ranging from 293 down to 100 K. As the temperature drops, there is a reversible phase change between 250 and 240 K, in which the crystallographic mirror plane of the room-temperature space group, Cmca, is lost, transforming it to Pbca. This transformation is accompanied by a reversal in the expansion coefficient of cell side b, which, like the other two sides, initially contracts on cooling. The two crystallographically independent hydrogen peroxide sites undergo the largest change, where the disorder seen at room temperature gradually diminishes and is almost completely absent at 100 K, thus indicating dynamic rather than static disorder. It is noteworthy that, despite Cmca being the preferred room-temperature space group in the current work, two previous single-crystal studies rejected this space group in favour of non-centrosymmetric Aba2 [Carrondo et al. (1977). J. Chem. Soc. Dalton Trans. pp. 2323-2331; Adams & Pritchard (1977). Acta Cryst. B33, 3650-3653]. A re-evaluation of these determinations indicates that they are identical to the current structure and should be re-assigned to Cmca.

Computing details

Data collection: Collect (Nonius BV, 1997-2000) for room, m23, m33, m50, k150a, liqn. Cell refinement: HKL SCALEPACK (Otwinowski & Minor 1997) for room, m23, m33, m50, k150a, liqn. Data reduction: HKL DENZO and SCALEPACK (Otwinowski & Minor 1997) for room, m23, m33, m50, k150a, liqn. For all compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX publication routines (Farrugia, 1999).

Figures

(room)

Crystal data

CH3Na2O6	F(000) = 632
Mr = 157.01	Dx = 2.152 Mg m^−3
Orthorhombic, Cmca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2bc 2	Cell parameters from 1163 reflections
a = 6.7138 (4) Å	θ = 1.0–27.5°
b = 15.7407 (11) Å	µ = 0.36 mm^−1
c = 9.1732 (7) Å	T = 293 K
V = 969.42 (12) Å^3	Prism, colourless
Z = 8	0.08 × 0.07 × 0.04 mm

Data collection

KappaCCD diffractometer	603 independent reflections
Radiation source: Enraf Nonius FR590	400 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.044
ϕ and ω scans with κ offsets	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan R.H. Blessing, Acta Cryst. (1995), A51, 33-38	h = −8→7
Tmin = 0.993, Tmax = 1.014	k = −14→20
2341 measured reflections	l = −11→10

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)] = 0.028	All H-atom parameters refined
wR(F^2) = 0.064	w = 1/[σ^2(Fo^2) + (0.0137P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.005
603 reflections	Δρmax = 0.22 e Å^−3
83 parameters	Δρmin = −0.21 e Å^−3
0 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0081 (7)

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)
C1	0	0.33778 (9)	0.25026 (14)	0.0151 (3)
Na1	0.25	0.01077 (3)	0.25	0.02674 (17)
Na2	0.25	0.25	0	0.02340 (16)
O1	0	0.26807 (5)	0.17718 (11)	0.0210 (3)
O2	0	0.40946 (6)	0.18316 (11)	0.0213 (3)
O3	0	0.33466 (6)	0.39000 (11)	0.0220 (3)
O11	0.09368 (19)	0.13857 (10)	0.33870 (18)	0.0287 (4)	0.5
O12	−0.09491 (19)	0.11353 (10)	0.40961 (17)	0.0271 (4)	0.5
O31	0.0906 (3)	0.02531 (15)	0.0181 (3)	0.0344 (9)	0.3071 (13)
O41	0	0.0350 (2)	0.0534 (4)	0.0287 (10)	0.386 (3)
H11	0.049 (3)	0.1807 (11)	0.2701 (19)	0.032 (7)*	0.5
H12	−0.055 (2)	0.0966 (11)	0.511 (2)	0.032 (7)*	0.5
H31	0.052 (3)	0.0848 (12)	−0.019 (2)	0.032 (7)*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0138 (7)	0.0181 (8)	0.0133 (7)	0	0	0.0008 (7)
Na1	0.0249 (3)	0.0206 (3)	0.0347 (4)	0	0.0040 (2)	0
Na2	0.0213 (3)	0.0266 (3)	0.0223 (3)	−0.0002 (2)	0.0003 (2)	−0.0036 (2)
O1	0.0295 (5)	0.0156 (5)	0.0178 (5)	0	0	−0.0026 (5)
O2	0.0298 (5)	0.0163 (5)	0.0177 (5)	0	0	0.0023 (5)
O3	0.0300 (5)	0.0183 (5)	0.0178 (5)	0	0	−0.0004 (4)
O11	0.0302 (7)	0.0282 (8)	0.0276 (9)	0.0038 (6)	0.0082 (7)	0.0068 (8)
O12	0.0308 (7)	0.0285 (9)	0.0220 (9)	−0.0087 (6)	−0.0019 (6)	0.0023 (8)
O31	0.0341 (13)	0.024 (2)	0.0449 (18)	−0.0065 (10)	−0.0198 (13)	0.0047 (16)
O41	0.047 (2)	0.0197 (18)	0.0195 (17)	0	0	0.0017 (13)

Geometric parameters (Å, º)

C1—O3	1.2828 (15)	O2—Na1^xiv	2.3950 (7)
C1—O2	1.2853 (16)	O3—Na2^xv	2.3688 (7)
C1—O1	1.2859 (16)	O3—Na2^i	2.3688 (7)
Na1—O31^i	2.392 (3)	O11—O12^iv	0.761 (2)
Na1—O31	2.392 (3)	O11—O11^iv	1.258 (3)
Na1—O2^ii	2.3950 (7)	O11—O12	1.4771 (18)
Na1—O2^iii	2.3950 (7)	O11—Na2^i	2.5233 (16)
Na1—O11^i	2.4104 (16)	O11—H11	0.962 (18)
Na1—O11	2.4104 (16)	O12—O11^iv	0.761 (2)
Na1—O12^iv	2.4175 (15)	O12—O12^iv	1.274 (3)
Na1—O12^v	2.4175 (15)	O12—Na1^xvi	2.4175 (15)
Na1—O41^v	2.493 (2)	O12—Na2^xv	2.5271 (15)
Na1—O41	2.493 (2)	O12—H12	1.002 (19)
Na1—O31^vi	2.742 (3)	O31—O41	0.706 (3)
Na1—O31^vii	2.742 (3)	O31—O31^vi	0.863 (5)
Na2—O1	2.3537 (7)	O31—O31^iv	1.217 (4)
Na2—O1^viii	2.3537 (7)	O31—O41^xvii	1.305 (3)
Na2—O3^ix	2.3688 (7)	O31—O31^xvii	1.492 (4)
Na2—O3^v	2.3688 (7)	O31—Na1^xviii	2.742 (3)
Na2—O11^x	2.5233 (16)	O31—H31	1.031 (19)
Na2—O11^i	2.5233 (16)	O41—O31^iv	0.706 (3)
Na2—O12^v	2.5271 (15)	O41—O31^xvii	1.305 (3)
Na2—O12^ix	2.5271 (15)	O41—O31^vi	1.305 (3)
Na2—Na2^xi	3.3569 (2)	O41—O41^xvii	1.475 (6)
Na2—Na2^xii	3.3569 (2)	O41—Na1^xvi	2.493 (2)
O1—Na2^xii	2.3537 (7)	O41—H31	1.088 (19)
O2—Na1^xiii	2.3950 (7)
O3—C1—O2	120.80 (12)	O1—Na2—Na2^xii	44.510 (18)
O3—C1—O1	119.23 (12)	O1^viii—Na2—Na2^xii	135.490 (18)
O2—C1—O1	119.96 (12)	O3^ix—Na2—Na2^xii	44.883 (17)
O31^i—Na1—O31	169.02 (12)	O3^v—Na2—Na2^xii	135.117 (17)
O31^i—Na1—O2^ii	98.60 (6)	O11^x—Na2—Na2^xii	65.42 (3)
O31—Na1—O2^ii	88.73 (6)	O11^i—Na2—Na2^xii	114.58 (3)
O31^i—Na1—O2^iii	88.73 (6)	O12^v—Na2—Na2^xii	114.33 (3)
O31—Na1—O2^iii	98.60 (6)	O12^ix—Na2—Na2^xii	65.67 (3)
O2^ii—Na1—O2^iii	96.51 (4)	Na2^xi—Na2—Na2^xii	180
O31^i—Na1—O11^i	91.47 (7)	C1—O1—Na2^xii	117.59 (5)
O31—Na1—O11^i	79.32 (7)	C1—O1—Na2	117.59 (5)
O2^ii—Na1—O11^i	161.30 (4)	Na2^xii—O1—Na2	90.98 (4)
O2^iii—Na1—O11^i	99.45 (4)	C1—O2—Na1^xiii	117.51 (5)
O31^i—Na1—O11	79.32 (7)	C1—O2—Na1^xiv	117.51 (5)
O31—Na1—O11	91.47 (7)	Na1^xiii—O2—Na1^xiv	88.98 (4)
O2^ii—Na1—O11	99.45 (4)	C1—O3—Na2^xv	116.56 (5)
O2^iii—Na1—O11	161.30 (4)	C1—O3—Na2^i	116.56 (5)
O11^i—Na1—O11	66.86 (7)	Na2^xv—O3—Na2^i	90.23 (3)
O31^i—Na1—O12^iv	65.80 (7)	O12^iv—O11—O11^iv	90.62 (15)
O31—Na1—O12^iv	106.37 (7)	O12^iv—O11—O12	59.63 (17)
O2^ii—Na1—O12^iv	89.35 (4)	O11^iv—O11—O12	30.99 (8)
O2^iii—Na1—O12^iv	154.47 (4)	O12^iv—O11—Na1	81.46 (17)
O11^i—Na1—O12^iv	80.42 (6)	O11^iv—O11—Na1	115.81 (3)
O11—Na1—O12^iv	18.13 (5)	O12—O11—Na1	107.41 (10)
O31^i—Na1—O12^v	106.37 (7)	O12^iv—O11—Na2^i	81.62 (18)
O31—Na1—O12^v	65.80 (7)	O11^iv—O11—Na2^i	114.58 (3)
O2^ii—Na1—O12^v	154.47 (4)	O12—O11—Na2^i	106.49 (11)
O2^iii—Na1—O12^v	89.35 (4)	Na1—O11—Na2^i	126.65 (6)
O11^i—Na1—O12^v	18.13 (5)	O12^iv—O11—H11	156.9 (12)
O11—Na1—O12^v	80.42 (6)	O11^iv—O11—H11	71.8 (13)
O12^iv—Na1—O12^v	96.01 (8)	O12—O11—H11	101.7 (13)
O31^i—Na1—O41^v	16.45 (8)	Na1—O11—H11	119.4 (11)
O31—Na1—O41^v	158.40 (8)	Na2^i—O11—H11	92.0 (11)
O2^ii—Na1—O41^v	112.87 (7)	O11^iv—O12—O12^iv	89.38 (15)
O2^iii—Na1—O41^v	79.36 (6)	O11^iv—O12—O11	58.38 (16)
O11^i—Na1—O41^v	79.82 (8)	O12^iv—O12—O11	30.99 (8)
O11—Na1—O41^v	85.48 (7)	O11^iv—O12—Na1^xvi	80.41 (17)
O12^iv—Na1—O41^v	75.49 (7)	O12^iv—O12—Na1^xvi	115.51 (3)
O12^v—Na1—O41^v	92.62 (8)	O11—O12—Na1^xvi	106.32 (10)
O31^i—Na1—O41	158.40 (8)	O11^iv—O12—Na2^xv	81.06 (17)
O31—Na1—O41	16.45 (8)	O12^iv—O12—Na2^xv	114.33 (3)
O2^ii—Na1—O41	79.36 (6)	O11—O12—Na2^xv	105.71 (10)
O2^iii—Na1—O41	112.87 (7)	Na1^xvi—O12—Na2^xv	126.16 (6)
O11^i—Na1—O41	85.48 (7)	O11^iv—O12—H12	157.9 (10)
O11—Na1—O41	79.82 (8)	O12^iv—O12—H12	74.4 (10)
O12^iv—Na1—O41	92.62 (8)	O11—O12—H12	104.4 (10)
O12^v—Na1—O41	75.49 (7)	Na1^xvi—O12—H12	119.9 (10)
O41^v—Na1—O41	162.38 (15)	Na2^xv—O12—H12	91.9 (10)
O31^i—Na1—O31^vi	172.81 (2)	O41—O31—O31^vi	112.1 (4)
O31—Na1—O31^vi	17.73 (10)	O41—O31—O31^iv	30.5 (4)
O2^ii—Na1—O31^vi	79.53 (6)	O31^vi—O31—O31^iv	90
O2^iii—Na1—O31^vi	84.60 (5)	O41—O31—O41^xvii	89.2 (4)
O11^i—Na1—O31^vi	92.29 (7)	O31^vi—O31—O41^xvii	30.08 (18)
O11—Na1—O31^vi	107.80 (6)	O31^iv—O31—O41^xvii	62.21 (12)
O12^iv—Na1—O31^vi	120.92 (6)	O41—O31—O31^xvii	61.0 (3)
O12^v—Na1—O31^vi	76.31 (6)	O31^vi—O31—O31^xvii	54.64 (18)
O41^v—Na1—O31^vi	160.64 (6)	O31^iv—O31—O31^xvii	35.36 (18)
O41—Na1—O31^vi	28.36 (7)	O41^xvii—O31—O31^xvii	28.24 (15)
O31^i—Na1—O31^vii	17.73 (10)	O41—O31—Na1	89.9 (4)
O31—Na1—O31^vii	172.81 (2)	O31^vi—O31—Na1	104.7 (4)
O2^ii—Na1—O31^vii	84.60 (5)	O31^iv—O31—Na1	116.57 (6)
O2^iii—Na1—O31^vii	79.53 (6)	O41^xvii—O31—Na1	125.88 (19)
O11^i—Na1—O31^vii	107.80 (6)	O31^xvii—O31—Na1	120.8 (3)
O11—Na1—O31^vii	92.29 (7)	O41—O31—Na1^xviii	142.4 (4)
O12^iv—Na1—O31^vii	76.31 (6)	O31^vi—O31—Na1^xviii	57.6 (3)
O12^v—Na1—O31^vii	120.92 (6)	O31^iv—O31—Na1^xviii	112.97 (5)
O41^v—Na1—O31^vii	28.36 (7)	O41^xvii—O31—Na1^xviii	65.18 (16)
O41—Na1—O31^vii	160.64 (6)	O31^xvii—O31—Na1^xviii	90.5 (2)
O31^vi—Na1—O31^vii	156.09 (11)	Na1—O31—Na1^xviii	127.11 (9)
O1—Na2—O1^viii	180	O41—O31—H31	75.0 (11)
O1—Na2—O3^ix	81.77 (3)	O31^vi—O31—H31	135.2 (12)
O1^viii—Na2—O3^ix	98.23 (3)	O31^iv—O31—H31	75.5 (10)
O1—Na2—O3^v	98.23 (3)	O41^xvii—O31—H31	112.1 (11)
O1^viii—Na2—O3^v	81.77 (3)	O31^xvii—O31—H31	101.9 (10)
O3^ix—Na2—O3^v	180.00 (6)	Na1—O31—H31	119.7 (11)
O1—Na2—O11^x	91.39 (4)	Na1^xviii—O31—H31	89.2 (11)
O1^viii—Na2—O11^x	88.61 (4)	O31^iv—O41—O31	119.0 (7)
O3^ix—Na2—O11^x	81.17 (4)	O31^iv—O41—O31^xvii	37.8 (3)
O3^v—Na2—O11^x	98.83 (4)	O31—O41—O31^xvii	90.8 (4)
O1—Na2—O11^i	88.61 (4)	O31^iv—O41—O31^vi	90.8 (4)
O1^viii—Na2—O11^i	91.39 (4)	O31—O41—O31^vi	37.8 (3)
O3^ix—Na2—O11^i	98.83 (4)	O31^xvii—O41—O31^vi	55.6 (2)
O3^v—Na2—O11^i	81.17 (4)	O31^iv—O41—O41^xvii	62.2 (3)
O11^x—Na2—O11^i	180.00 (8)	O31—O41—O41^xvii	62.2 (3)
O1—Na2—O12^v	99.79 (4)	O31^xvii—O41—O41^xvii	28.59 (13)
O1^viii—Na2—O12^v	80.21 (4)	O31^vi—O41—O41^xvii	28.59 (13)
O3^ix—Na2—O12^v	87.33 (4)	O31^iv—O41—Na1	151.5 (4)
O3^v—Na2—O12^v	92.67 (4)	O31—O41—Na1	73.6 (3)
O11^x—Na2—O12^v	162.68 (4)	O31^xvii—O41—Na1	124.48 (19)
O11^i—Na2—O12^v	17.32 (4)	O31^vi—O41—Na1	86.46 (15)
O1—Na2—O12^ix	80.21 (4)	O41^xvii—O41—Na1	111.5 (2)
O1^viii—Na2—O12^ix	99.79 (4)	O31^iv—O41—Na1^xvi	73.6 (3)
O3^ix—Na2—O12^ix	92.67 (4)	O31—O41—Na1^xvi	151.5 (4)
O3^v—Na2—O12^ix	87.33 (4)	O31^xvii—O41—Na1^xvi	86.46 (15)
O11^x—Na2—O12^ix	17.32 (4)	O31^vi—O41—Na1^xvi	124.48 (19)
O11^i—Na2—O12^ix	162.68 (4)	O41^xvii—O41—Na1^xvi	111.5 (2)
O12^v—Na2—O12^ix	180	Na1—O41—Na1^xvi	84.64 (10)
O1—Na2—Na2^xi	135.490 (18)	O31^iv—O41—H31	98.7 (10)
O1^viii—Na2—Na2^xi	44.510 (18)	O31—O41—H31	66.2 (10)
O3^ix—Na2—Na2^xi	135.117 (17)	O31^xvii—O41—H31	111.4 (10)
O3^v—Na2—Na2^xi	44.883 (17)	O31^vi—O41—H31	93.7 (10)
O11^x—Na2—Na2^xi	114.58 (3)	O41^xvii—O41—H31	97.5 (10)
O11^i—Na2—Na2^xi	65.42 (3)	Na1—O41—H31	109.7 (9)
O12^v—Na2—Na2^xi	65.67 (3)	Na1^xvi—O41—H31	140.5 (10)
O12^ix—Na2—Na2^xi	114.33 (3)
O3—C1—O1—Na2^xii	126.43 (5)	O12^v—Na1—O31—O41^xvii	147.5 (2)
O2—C1—O1—Na2^xii	−53.57 (5)	O41^v—Na1—O31—O41^xvii	145.0 (2)
O3—C1—O1—Na2	−126.43 (5)	O41—Na1—O31—O41^xvii	−89.0 (4)
O2—C1—O1—Na2	53.57 (5)	O31^vi—Na1—O31—O41^xvii	23.9 (2)
O1^viii—Na2—O1—C1	−16E1 (10)	O31^vii—Na1—O31—O41^xvii	−12.2 (6)
O3^ix—Na2—O1—C1	−151.17 (8)	O31^i—Na1—O31—O31^xvii	−133.0 (3)
O3^v—Na2—O1—C1	28.83 (8)	O2^ii—Na1—O31—O31^xvii	−0.8 (3)
O11^x—Na2—O1—C1	−70.30 (8)	O2^iii—Na1—O31—O31^xvii	95.6 (3)
O11^i—Na2—O1—C1	109.70 (8)	O11^i—Na1—O31—O31^xvii	−166.4 (3)
O12^v—Na2—O1—C1	122.99 (8)	O11—Na1—O31—O31^xvii	−100.2 (3)
O12^ix—Na2—O1—C1	−57.01 (8)	O12^iv—Na1—O31—O31^xvii	−89.8 (3)
Na2^xi—Na2—O1—C1	57.89 (8)	O12^v—Na1—O31—O31^xvii	−179.1 (3)
Na2^xii—Na2—O1—C1	−122.11 (8)	O41^v—Na1—O31—O31^xvii	178.4 (2)
O1^viii—Na2—O1—Na2^xii	−4E1 (10)	O41—Na1—O31—O31^xvii	−55.6 (4)
O3^ix—Na2—O1—Na2^xii	−29.06 (3)	O31^vi—Na1—O31—O31^xvii	57.3 (3)
O3^v—Na2—O1—Na2^xii	150.94 (3)	O31^vii—Na1—O31—O31^xvii	21.2 (7)
O11^x—Na2—O1—Na2^xii	51.81 (4)	O31^i—Na1—O31—Na1^xviii	109.49 (11)
O11^i—Na2—O1—Na2^xii	−128.19 (4)	O2^ii—Na1—O31—Na1^xviii	−118.35 (11)
O12^v—Na2—O1—Na2^xii	−114.90 (4)	O2^iii—Na1—O31—Na1^xviii	−21.96 (11)
O12^ix—Na2—O1—Na2^xii	65.10 (4)	O11^i—Na1—O31—Na1^xviii	76.11 (11)
Na2^xi—Na2—O1—Na2^xii	180	O11—Na1—O31—Na1^xviii	142.23 (11)
O3—C1—O2—Na1^xiii	52.20 (5)	O12^iv—Na1—O31—Na1^xviii	152.70 (10)
O1—C1—O2—Na1^xiii	−127.80 (5)	O12^v—Na1—O31—Na1^xviii	63.42 (10)
O3—C1—O2—Na1^xiv	−52.20 (5)	O41^v—Na1—O31—Na1^xviii	60.8 (3)
O1—C1—O2—Na1^xiv	127.80 (5)	O41—Na1—O31—Na1^xviii	−173.1 (4)
O2—C1—O3—Na2^xv	127.61 (4)	O31^vi—Na1—O31—Na1^xviii	−60.21 (19)
O1—C1—O3—Na2^xv	−52.39 (4)	O31^vii—Na1—O31—Na1^xviii	−96.3 (5)
O2—C1—O3—Na2^i	−127.61 (4)	O31^vi—O31—O41—O31^iv	−46.3 (11)
O1—C1—O3—Na2^i	52.39 (4)	O41^xvii—O31—O41—O31^iv	−26.3 (6)
O31^i—Na1—O11—O12^iv	−40.11 (16)	O31^xvii—O31—O41—O31^iv	−26.3 (6)
O31—Na1—O11—O12^iv	145.91 (16)	Na1—O31—O41—O31^iv	−152.2 (6)
O2^ii—Na1—O11—O12^iv	56.95 (16)	Na1^xviii—O31—O41—O31^iv	18.8 (12)
O2^iii—Na1—O11—O12^iv	−91.3 (2)	O31^vi—O31—O41—O31^xvii	−20.0 (5)
O11^i—Na1—O11—O12^iv	−136.36 (19)	O31^iv—O31—O41—O31^xvii	26.3 (6)
O12^v—Na1—O11—O12^iv	−148.94 (14)	O41^xvii—O31—O41—O31^xvii	0
O41^v—Na1—O11—O12^iv	−55.51 (16)	Na1—O31—O41—O31^xvii	−125.88 (19)
O41—Na1—O11—O12^iv	134.24 (17)	Na1^xviii—O31—O41—O31^xvii	45.1 (6)
O31^vi—Na1—O11—O12^iv	138.90 (16)	O31^iv—O31—O41—O31^vi	46.3 (11)
O31^vii—Na1—O11—O12^iv	−27.96 (16)	O41^xvii—O31—O41—O31^vi	20.0 (5)
O31^i—Na1—O11—O11^iv	−126.64 (6)	O31^xvii—O31—O41—O31^vi	20.0 (5)
O31—Na1—O11—O11^iv	59.37 (6)	Na1—O31—O41—O31^vi	−105.9 (6)
O2^ii—Na1—O11—O11^iv	−29.58 (3)	Na1^xviii—O31—O41—O31^vi	65.1 (6)
O2^iii—Na1—O11—O11^iv	−177.79 (12)	O31^vi—O31—O41—O41^xvii	−20.0 (5)
O11^i—Na1—O11—O11^iv	137.11 (7)	O31^iv—O31—O41—O41^xvii	26.3 (6)
O12^iv—Na1—O11—O11^iv	−86.54 (15)	O31^xvii—O31—O41—O41^xvii	0
O12^v—Na1—O11—O11^iv	124.53 (4)	Na1—O31—O41—O41^xvii	−125.88 (19)
O41^v—Na1—O11—O11^iv	−142.04 (7)	Na1^xviii—O31—O41—O41^xvii	45.1 (6)
O41—Na1—O11—O11^iv	47.70 (6)	O31^vi—O31—O41—Na1	105.9 (6)
O31^vi—Na1—O11—O11^iv	52.36 (6)	O31^iv—O31—O41—Na1	152.2 (6)
O31^vii—Na1—O11—O11^iv	−114.49 (5)	O41^xvii—O31—O41—Na1	125.88 (19)
O31^i—Na1—O11—O12	−94.45 (11)	O31^xvii—O31—O41—Na1	125.88 (19)
O31—Na1—O11—O12	91.56 (11)	Na1^xviii—O31—O41—Na1	171.0 (6)
O2^ii—Na1—O11—O12	2.61 (10)	O31^vi—O31—O41—Na1^xvi	64.0 (11)
O2^iii—Na1—O11—O12	−145.60 (12)	O31^iv—O31—O41—Na1^xvi	110.3 (11)
O11^i—Na1—O11—O12	169.30 (14)	O41^xvii—O31—O41—Na1^xvi	84.0 (8)
O12^iv—Na1—O11—O12	−54.35 (16)	O31^xvii—O31—O41—Na1^xvi	84.0 (8)
O12^v—Na1—O11—O12	156.72 (10)	Na1—O31—O41—Na1^xvi	−41.9 (8)
O41^v—Na1—O11—O12	−109.85 (11)	Na1^xviii—O31—O41—Na1^xvi	129.1 (6)
O41—Na1—O11—O12	79.89 (11)	O31^i—Na1—O41—O31^iv	−89.0 (8)
O31^vi—Na1—O11—O12	84.55 (11)	O31—Na1—O41—O31^iv	121.3 (11)
O31^vii—Na1—O11—O12	−82.30 (10)	O2^ii—Na1—O41—O31^iv	−2.5 (8)
O31^i—Na1—O11—Na2^i	32.71 (9)	O2^iii—Na1—O41—O31^iv	90.1 (8)
O31—Na1—O11—Na2^i	−141.28 (9)	O11^i—Na1—O41—O31^iv	−171.5 (8)
O2^ii—Na1—O11—Na2^i	129.77 (7)	O11—Na1—O41—O31^iv	−104.3 (8)
O2^iii—Na1—O11—Na2^i	−18.4 (2)	O12^iv—Na1—O41—O31^iv	−91.4 (8)
O11^i—Na1—O11—Na2^i	−63.54 (6)	O12^v—Na1—O41—O31^iv	173.1 (8)
O12^iv—Na1—O11—Na2^i	72.81 (16)	O41^v—Na1—O41—O31^iv	−138.2 (8)
O12^v—Na1—O11—Na2^i	−76.12 (7)	O31^vi—Na1—O41—O31^iv	85.1 (9)
O41^v—Na1—O11—Na2^i	17.31 (9)	O31^vii—Na1—O41—O31^iv	−37.1 (10)
O41—Na1—O11—Na2^i	−152.95 (10)	O31^i—Na1—O41—O31	149.7 (4)
O31^vi—Na1—O11—Na2^i	−148.29 (8)	O2^ii—Na1—O41—O31	−123.8 (4)
O31^vii—Na1—O11—Na2^i	44.86 (9)	O2^iii—Na1—O41—O31	−31.2 (4)
O12^iv—O11—O12—O11^iv	180	O11^i—Na1—O41—O31	67.2 (4)
Na1—O11—O12—O11^iv	−111.36 (14)	O11—Na1—O41—O31	134.4 (4)
Na2^i—O11—O12—O11^iv	110.46 (15)	O12^iv—Na1—O41—O31	147.3 (4)
O11^iv—O11—O12—O12^iv	180	O12^v—Na1—O41—O31	51.8 (3)
Na1—O11—O12—O12^iv	68.64 (14)	O41^v—Na1—O41—O31	100.5 (4)
Na2^i—O11—O12—O12^iv	−69.54 (15)	O31^vi—Na1—O41—O31	−36.2 (3)
O12^iv—O11—O12—Na1^xvi	−112.59 (14)	O31^vii—Na1—O41—O31	−158.43 (12)
O11^iv—O11—O12—Na1^xvi	67.41 (14)	O31^i—Na1—O41—O31^xvii	−131.0 (3)
Na1—O11—O12—Na1^xvi	−43.94 (9)	O31—Na1—O41—O31^xvii	79.4 (4)
Na2^i—O11—O12—Na1^xvi	177.88 (6)	O2^ii—Na1—O41—O31^xvii	−44.5 (2)
O12^iv—O11—O12—Na2^xv	111.27 (14)	O2^iii—Na1—O41—O31^xvii	48.2 (2)
O11^iv—O11—O12—Na2^xv	−68.73 (14)	O11^i—Na1—O41—O31^xvii	146.5 (2)
Na1—O11—O12—Na2^xv	179.92 (6)	O11—Na1—O41—O31^xvii	−146.2 (2)
Na2^i—O11—O12—Na2^xv	41.74 (8)	O12^iv—Na1—O41—O31^xvii	−133.3 (2)
O31^i—Na1—O31—O41	−77.4 (4)	O12^v—Na1—O41—O31^xvii	131.2 (2)
O2^ii—Na1—O31—O41	54.7 (4)	O41^v—Na1—O41—O31^xvii	179.9 (2)
O2^iii—Na1—O31—O41	151.1 (3)	O31^vi—Na1—O41—O31^xvii	43.2 (2)
O11^i—Na1—O31—O41	−110.8 (4)	O31^vii—Na1—O41—O31^xvii	−79.1 (4)
O11—Na1—O31—O41	−44.7 (4)	O31^i—Na1—O41—O31^vi	−174.12 (16)
O12^iv—Na1—O31—O41	−34.2 (4)	O31—Na1—O41—O31^vi	36.2 (3)
O12^v—Na1—O31—O41	−123.5 (4)	O2^ii—Na1—O41—O31^vi	−87.63 (14)
O41^v—Na1—O31—O41	−126.1 (5)	O2^iii—Na1—O41—O31^vi	5.00 (16)
O31^vi—Na1—O31—O41	112.9 (5)	O11^i—Na1—O41—O31^vi	103.36 (14)
O31^vii—Na1—O31—O41	76.8 (6)	O11—Na1—O41—O31^vi	170.63 (15)
O31^i—Na1—O31—O31^vi	169.7 (2)	O12^iv—Na1—O41—O31^vi	−176.47 (14)
O2^ii—Na1—O31—O31^vi	−58.1 (2)	O12^v—Na1—O41—O31^vi	88.00 (14)
O2^iii—Na1—O31—O31^vi	38.2 (2)	O41^v—Na1—O41—O31^vi	136.75 (14)
O11^i—Na1—O31—O31^vi	136.3 (2)	O31^vii—Na1—O41—O31^vi	−122.2 (3)
O11—Na1—O31—O31^vi	−157.6 (2)	O31^i—Na1—O41—O41^xvii	−159.97 (19)
O12^iv—Na1—O31—O31^vi	−147.1 (2)	O31—Na1—O41—O41^xvii	50.4 (3)
O12^v—Na1—O31—O31^vi	123.6 (2)	O2^ii—Na1—O41—O41^xvii	−73.5 (2)
O41^v—Na1—O31—O31^vi	121.0 (2)	O2^iii—Na1—O41—O41^xvii	19.2 (2)
O41—Na1—O31—O31^vi	−112.9 (5)	O11^i—Na1—O41—O41^xvii	117.5 (2)
O31^vii—Na1—O31—O31^vi	−36.1 (7)	O11—Na1—O41—O41^xvii	−175.2 (2)
O31^i—Na1—O31—O31^iv	−92.76 (3)	O12^iv—Na1—O41—O41^xvii	−162.3 (2)
O2^ii—Na1—O31—O31^iv	39.40 (4)	O12^v—Na1—O41—O41^xvii	102.1 (2)
O2^iii—Na1—O31—O31^iv	135.79 (3)	O41^v—Na1—O41—O41^xvii	150.9 (2)
O11^i—Na1—O31—O31^iv	−126.13 (5)	O31^vi—Na1—O41—O41^xvii	14.15 (18)
O11—Na1—O31—O31^iv	−60.01 (5)	O31^vii—Na1—O41—O41^xvii	−108.1 (3)
O12^iv—Na1—O31—O31^iv	−49.54 (6)	O31^i—Na1—O41—Na1^xvi	−49.0 (3)
O12^v—Na1—O31—O31^iv	−138.83 (7)	O31—Na1—O41—Na1^xvi	161.3 (4)
O41^v—Na1—O31—O31^iv	−141.4 (2)	O2^ii—Na1—O41—Na1^xvi	37.51 (6)
O41—Na1—O31—O31^iv	−15.3 (3)	O2^iii—Na1—O41—Na1^xvi	130.14 (5)
O31^vi—Na1—O31—O31^iv	97.5 (2)	O11^i—Na1—O41—Na1^xvi	−131.51 (8)
O31^vii—Na1—O31—O31^iv	61.5 (5)	O11—Na1—O41—Na1^xvi	−64.23 (7)
O31^i—Na1—O31—O41^xvii	−166.4 (2)	O12^iv—Na1—O41—Na1^xvi	−51.34 (8)
O2^ii—Na1—O31—O41^xvii	−34.2 (2)	O12^v—Na1—O41—Na1^xvi	−146.87 (9)
O2^iii—Na1—O31—O41^xvii	62.2 (2)	O41^v—Na1—O41—Na1^xvi	−98.11 (7)
O11^i—Na1—O31—O41^xvii	160.2 (2)	O31^vi—Na1—O41—Na1^xvi	125.13 (18)
O11—Na1—O31—O41^xvii	−133.7 (2)	O31^vii—Na1—O41—Na1^xvi	2.9 (4)
O12^iv—Na1—O31—O41^xvii	−123.2 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O11—H11···O1	0.962 (18)	1.652 (18)	2.5973 (18)	166.8 (18)
O12—H12···O2^xix	1.002 (19)	1.626 (19)	2.6141 (18)	167.5 (17)
O31—H31···O3^ix	1.031 (19)	1.556 (19)	2.571 (3)	167.2 (18)
O41—H31···O3^ix	1.088 (19)	1.556 (19)	2.540 (3)	147.4 (15)

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

(m23)

Crystal data

CH3Na2O6	F(000) = 632
Mr = 157.01	Dx = 2.156 Mg m^−3
Orthorhombic, Cmca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2bc 2	Cell parameters from 2018 reflections
a = 6.7030 (3) Å	θ = 1.0–27.5°
b = 15.7388 (7) Å	µ = 0.36 mm^−1
c = 9.1684 (4) Å	T = 250 K
V = 967.24 (7) Å^3	Needle, colourless
Z = 8	0.08 × 0.07 × 0.04 mm

Data collection

KappaCCD diffractometer	599 independent reflections
Radiation source: Enraf Nonius FR590	514 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.043
ϕ and ω scans with κ offsets	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan R.H. Blessing, Acta Cryst. (1995), A51, 33-38	h = −8→7
Tmin = 0.992, Tmax = 1.012	k = −20→17
3593 measured reflections	l = −11→11

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)] = 0.026	All H-atom parameters refined
wR(F^2) = 0.065	w = 1/[σ^2(Fo^2) + (0.0356P)^2 + 0.119P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max = 0.002
599 reflections	Δρmax = 0.33 e Å^−3
83 parameters	Δρmin = −0.27 e Å^−3
0 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0232 (17)

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)
C1	0	0.33773 (6)	0.25078 (9)	0.0138 (2)
Na1	0.25	0.01096 (2)	0.25	0.02384 (11)
Na2	0.25	0.25	0	0.02004 (10)
O1	0	0.26797 (4)	0.17708 (7)	0.01831 (16)
O2	0	0.40965 (4)	0.18332 (6)	0.01896 (16)
O3	0	0.33465 (4)	0.39034 (6)	0.01910 (16)
O11	0.09432 (15)	0.13832 (6)	0.33896 (12)	0.0245 (2)	0.5
O12	−0.09525 (15)	0.11367 (6)	0.41043 (11)	0.0236 (2)	0.5
O31	0.0926 (3)	0.02463 (10)	0.0151 (2)	0.0262 (5)	0.2681 (11)
O41	0	0.03414 (11)	0.0536 (2)	0.0360 (6)	0.464 (2)
H11	0.053 (3)	0.1810 (11)	0.2714 (18)	0.052 (6)*	0.5
H12	−0.059 (2)	0.0991 (9)	0.5078 (15)	0.030 (4)*	0.5
H31	0.050 (3)	0.0808 (10)	−0.0147 (15)	0.038 (5)*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0112 (4)	0.0162 (4)	0.0140 (4)	0	0	−0.0002 (3)
Na1	0.0210 (2)	0.01843 (19)	0.0321 (2)	0	0.00337 (15)	0
Na2	0.0170 (2)	0.0238 (2)	0.0193 (2)	−0.00044 (14)	0.00073 (14)	−0.00317 (14)
O1	0.0239 (3)	0.0158 (3)	0.0153 (3)	0	0	−0.0022 (2)
O2	0.0249 (3)	0.0150 (3)	0.0170 (3)	0	0	0.0017 (2)
O3	0.0260 (3)	0.0175 (3)	0.0138 (3)	0	0	−0.0006 (2)
O11	0.0256 (5)	0.0240 (5)	0.0239 (5)	0.0046 (4)	0.0063 (4)	0.0032 (4)
O12	0.0253 (5)	0.0262 (5)	0.0194 (5)	−0.0071 (4)	−0.0008 (4)	0.0010 (4)
O31	0.0254 (9)	0.0244 (12)	0.0288 (10)	−0.0052 (7)	−0.0101 (9)	0.0051 (9)
O41	0.0692 (16)	0.0181 (9)	0.0207 (10)	0	0	−0.0009 (7)

Geometric parameters (Å, º)

C1—O3	1.2805 (10)	O2—Na1^xiv	2.3925 (5)
C1—O1	1.2892 (11)	O3—Na2^xv	2.3652 (4)
C1—O2	1.2899 (11)	O3—Na2^iii	2.3652 (4)
Na1—O2^i	2.3925 (5)	O11—O12^iv	0.7615 (13)
Na1—O2^ii	2.3925 (5)	O11—O11^iv	1.264 (2)
Na1—O11^iii	2.4025 (10)	O11—O12	1.4814 (14)
Na1—O11	2.4025 (10)	O11—Na2^iii	2.5217 (10)
Na1—O31^iii	2.407 (2)	O11—H11	0.954 (17)
Na1—O31	2.407 (2)	O12—O11^iv	0.7615 (13)
Na1—O12^iv	2.4191 (10)	O12—O12^iv	1.277 (2)
Na1—O12^v	2.4191 (10)	O12—Na1^xvi	2.4191 (10)
Na1—O41^v	2.4868 (14)	O12—Na2^xv	2.5208 (10)
Na1—O41	2.4868 (14)	O12—H12	0.953 (14)
Na1—O31^vi	2.708 (2)	O31—O41	0.729 (2)
Na1—O31^vii	2.708 (2)	O31—O31^vi	0.823 (3)
Na2—O1	2.3503 (4)	O31—O31^iv	1.242 (4)
Na2—O1^viii	2.3503 (4)	O31—O41^xvii	1.280 (2)
Na2—O3^ix	2.3652 (4)	O31—O31^xvii	1.490 (4)
Na2—O3^v	2.3652 (4)	O31—Na1^xviii	2.708 (2)
Na2—O12^v	2.5208 (10)	O31—H31	0.969 (16)
Na2—O12^ix	2.5208 (10)	O41—O31^iv	0.729 (2)
Na2—O11^x	2.5217 (10)	O41—O31^xvii	1.280 (2)
Na2—O11^iii	2.5217 (10)	O41—O31^vi	1.280 (2)
Na2—Na2^xi	3.3515 (2)	O41—O41^xvii	1.456 (4)
Na2—Na2^xii	3.3515 (2)	O41—Na1^xvi	2.4868 (14)
O1—Na2^xi	2.3503 (4)	O41—H31	1.021 (16)
O2—Na1^xiii	2.3925 (5)
O3—C1—O1	119.44 (8)	O1—Na2—Na2^xii	135.479 (11)
O3—C1—O2	120.82 (8)	O1^viii—Na2—Na2^xii	44.521 (11)
O1—C1—O2	119.74 (8)	O3^ix—Na2—Na2^xii	135.114 (10)
O2^i—Na1—O2^ii	96.42 (3)	O3^v—Na2—Na2^xii	44.886 (10)
O2^i—Na1—O11^iii	161.26 (3)	O12^v—Na2—Na2^xii	65.70 (2)
O2^ii—Na1—O11^iii	99.50 (3)	O12^ix—Na2—Na2^xii	114.30 (2)
O2^i—Na1—O11	99.50 (3)	O11^x—Na2—Na2^xii	114.45 (2)
O2^ii—Na1—O11	161.26 (3)	O11^iii—Na2—Na2^xii	65.55 (2)
O11^iii—Na1—O11	66.91 (5)	Na2^xi—Na2—Na2^xii	180
O2^i—Na1—O31^iii	97.93 (5)	C1—O1—Na2^xi	117.68 (3)
O2^ii—Na1—O31^iii	88.92 (5)	C1—O1—Na2	117.68 (3)
O11^iii—Na1—O31^iii	92.22 (5)	Na2^xi—O1—Na2	90.96 (2)
O11—Na1—O31^iii	79.17 (5)	C1—O2—Na1^xiii	117.54 (3)
O2^i—Na1—O31	88.92 (5)	C1—O2—Na1^xiv	117.54 (3)
O2^ii—Na1—O31	97.93 (5)	Na1^xiii—O2—Na1^xiv	88.92 (2)
O11^iii—Na1—O31	79.17 (5)	C1—O3—Na2^xv	116.49 (3)
O11—Na1—O31	92.22 (5)	C1—O3—Na2^iii	116.49 (3)
O31^iii—Na1—O31	169.75 (8)	Na2^xv—O3—Na2^iii	90.23 (2)
O2^i—Na1—O12^iv	89.41 (3)	O12^iv—O11—O11^iv	90.47 (11)
O2^ii—Na1—O12^iv	154.29 (3)	O12^iv—O11—O12	59.54 (12)
O11^iii—Na1—O12^iv	80.51 (4)	O11^iv—O11—O12	30.93 (5)
O11—Na1—O12^iv	18.17 (3)	O12^iv—O11—Na1	82.15 (11)
O31^iii—Na1—O12^iv	65.44 (5)	O11^iv—O11—Na1	115.74 (2)
O31—Na1—O12^iv	107.23 (5)	O12—O11—Na1	107.71 (6)
O2^i—Na1—O12^v	154.29 (3)	O12^iv—O11—Na2^iii	81.25 (11)
O2^ii—Na1—O12^v	89.41 (3)	O11^iv—O11—Na2^iii	114.45 (2)
O11^iii—Na1—O12^v	18.17 (3)	O12—O11—Na2^iii	106.17 (6)
O11—Na1—O12^v	80.51 (4)	Na1—O11—Na2^iii	126.91 (4)
O31^iii—Na1—O12^v	107.23 (5)	O12^iv—O11—H11	156.8 (12)
O31—Na1—O12^v	65.44 (5)	O11^iv—O11—H11	73.2 (13)
O12^iv—Na1—O12^v	96.14 (5)	O12—O11—H11	102.9 (13)
O2^i—Na1—O41^v	112.63 (4)	Na1—O11—H11	119.5 (11)
O2^ii—Na1—O41^v	79.10 (4)	Na2^iii—O11—H11	90.5 (11)
O11^iii—Na1—O41^v	80.26 (5)	O11^iv—O12—O12^iv	89.53 (11)
O11—Na1—O41^v	85.67 (4)	O11^iv—O12—O11	58.59 (12)
O31^iii—Na1—O41^v	17.04 (5)	O12^iv—O12—O11	30.93 (5)
O31—Na1—O41^v	158.41 (5)	O11^iv—O12—Na1^xvi	79.68 (11)
O12^iv—Na1—O41^v	75.56 (4)	O12^iv—O12—Na1^xvi	115.39 (2)
O12^v—Na1—O41^v	93.06 (4)	O11—O12—Na1^xvi	105.89 (6)
O2^i—Na1—O41	79.10 (4)	O11^iv—O12—Na2^xv	81.38 (11)
O2^ii—Na1—O41	112.63 (4)	O12^iv—O12—Na2^xv	114.30 (2)
O11^iii—Na1—O41	85.67 (4)	O11—O12—Na2^xv	105.91 (6)
O11—Na1—O41	80.26 (5)	Na1^xvi—O12—Na2^xv	126.19 (4)
O31^iii—Na1—O41	158.41 (5)	O11^iv—O12—H12	158.0 (9)
O31—Na1—O41	17.04 (5)	O12^iv—O12—H12	75.4 (9)
O12^iv—Na1—O41	93.06 (4)	O11—O12—H12	105.1 (9)
O12^v—Na1—O41	75.56 (4)	Na1^xvi—O12—H12	121.1 (9)
O41^v—Na1—O41	163.13 (8)	Na2^xv—O12—H12	90.2 (9)
O2^i—Na1—O31^vi	79.55 (4)	O41—O31—O31^vi	110.9 (2)
O2^ii—Na1—O31^vi	84.58 (4)	O41—O31—O31^iv	31.7 (2)
O11^iii—Na1—O31^vi	92.12 (5)	O31^vi—O31—O31^iv	90
O11—Na1—O31^vi	107.94 (4)	O41—O31—O41^xvii	88.5 (3)
O31^iii—Na1—O31^vi	172.707 (17)	O31^vi—O31—O41^xvii	32.18 (14)
O31—Na1—O31^vi	17.26 (7)	O31^iv—O31—O41^xvii	60.98 (10)
O12^iv—Na1—O31^vi	121.12 (4)	O41—O31—O31^xvii	59.2 (2)
O12^v—Na1—O31^vi	76.08 (4)	O31^vi—O31—O31^xvii	56.45 (14)
O41^v—Na1—O31^vi	160.52 (5)	O31^iv—O31—O31^xvii	33.55 (14)
O41—Na1—O31^vi	28.11 (5)	O41^xvii—O31—O31^xvii	29.30 (9)
O2^i—Na1—O31^vii	84.58 (4)	O41—O31—Na1	87.7 (2)
O2^ii—Na1—O31^vii	79.55 (4)	O31^vi—O31—Na1	102.6 (3)
O11^iii—Na1—O31^vii	107.94 (4)	O31^iv—O31—Na1	115.99 (5)
O11—Na1—O31^vii	92.12 (5)	O41^xvii—O31—Na1	126.03 (12)
O31^iii—Na1—O31^vii	17.26 (7)	O31^xvii—O31—Na1	119.03 (18)
O31—Na1—O31^vii	172.707 (17)	O41—O31—Na1^xviii	143.9 (2)
O12^iv—Na1—O31^vii	76.08 (4)	O31^vi—O31—Na1^xviii	60.2 (2)
O12^v—Na1—O31^vii	121.12 (4)	O31^iv—O31—Na1^xviii	112.92 (4)
O41^v—Na1—O31^vii	28.11 (5)	O41^xvii—O31—Na1^xviii	66.27 (11)
O41—Na1—O31^vii	160.52 (5)	O31^xvii—O31—Na1^xviii	92.85 (17)
O31^vi—Na1—O31^vii	156.13 (7)	Na1—O31—Na1^xviii	127.85 (8)
O1—Na2—O1^viii	180	O41—O31—H31	72.3 (10)
O1—Na2—O3^ix	81.736 (16)	O31^vi—O31—H31	139.8 (9)
O1^viii—Na2—O3^ix	98.264 (16)	O31^iv—O31—H31	72.8 (10)
O1—Na2—O3^v	98.264 (16)	O41^xvii—O31—H31	112.1 (9)
O1^viii—Na2—O3^v	81.736 (16)	O31^xvii—O31—H31	100.1 (10)
O3^ix—Na2—O3^v	180.00 (3)	Na1—O31—H31	117.6 (9)
O1—Na2—O12^v	99.83 (3)	Na1^xviii—O31—H31	92.9 (9)
O1^viii—Na2—O12^v	80.17 (3)	O31^iv—O41—O31	116.7 (4)
O3^ix—Na2—O12^v	87.16 (3)	O31^iv—O41—O31^xvii	36.96 (19)
O3^v—Na2—O12^v	92.84 (3)	O31—O41—O31^xvii	91.5 (3)
O1—Na2—O12^ix	80.17 (3)	O31^iv—O41—O31^vi	91.5 (3)
O1^viii—Na2—O12^ix	99.83 (3)	O31—O41—O31^vi	36.96 (19)
O3^ix—Na2—O12^ix	92.84 (3)	O31^xvii—O41—O31^vi	58.0 (2)
O3^v—Na2—O12^ix	87.16 (3)	O31^iv—O41—O41^xvii	61.5 (2)
O12^v—Na2—O12^ix	180	O31—O41—O41^xvii	61.5 (2)
O1—Na2—O11^x	91.46 (3)	O31^xvii—O41—O41^xvii	30.05 (11)
O1^viii—Na2—O11^x	88.54 (3)	O31^vi—O41—O41^xvii	30.05 (11)
O3^ix—Na2—O11^x	81.41 (3)	O31^iv—O41—Na1	153.3 (2)
O3^v—Na2—O11^x	98.59 (3)	O31—O41—Na1	75.3 (2)
O12^v—Na2—O11^x	162.63 (3)	O31^xvii—O41—Na1	125.26 (12)
O12^ix—Na2—O11^x	17.37 (3)	O31^vi—O41—Na1	85.62 (11)
O1—Na2—O11^iii	88.54 (3)	O41^xvii—O41—Na1	112.35 (11)
O1^viii—Na2—O11^iii	91.46 (3)	O31^iv—O41—Na1^xvi	75.3 (2)
O3^ix—Na2—O11^iii	98.59 (3)	O31—O41—Na1^xvi	153.3 (2)
O3^v—Na2—O11^iii	81.41 (3)	O31^xvii—O41—Na1^xvi	85.62 (11)
O12^v—Na2—O11^iii	17.37 (3)	O31^vi—O41—Na1^xvi	125.26 (12)
O12^ix—Na2—O11^iii	162.63 (3)	O41^xvii—O41—Na1^xvi	112.35 (11)
O11^x—Na2—O11^iii	180.00 (3)	Na1—O41—Na1^xvi	84.73 (6)
O1—Na2—Na2^xi	44.521 (11)	O31^iv—O41—H31	97.4 (9)
O1^viii—Na2—Na2^xi	135.479 (11)	O31—O41—H31	64.8 (9)
O3^ix—Na2—Na2^xi	44.886 (10)	O31^xvii—O41—H31	112.1 (9)
O3^v—Na2—Na2^xi	135.114 (10)	O31^vi—O41—H31	93.4 (9)
O12^v—Na2—Na2^xi	114.30 (2)	O41^xvii—O41—H31	96.7 (8)
O12^ix—Na2—Na2^xi	65.70 (2)	Na1—O41—H31	109.2 (9)
O11^x—Na2—Na2^xi	65.55 (2)	Na1^xvi—O41—H31	140.3 (9)
O11^iii—Na2—Na2^xi	114.45 (2)
O3—C1—O1—Na2^xi	126.38 (3)	O12^v—Na1—O31—O41^xvii	149.87 (18)
O2—C1—O1—Na2^xi	−53.62 (3)	O41^v—Na1—O31—O41^xvii	144.56 (13)
O3—C1—O1—Na2	−126.38 (3)	O41—Na1—O31—O41^xvii	−86.4 (3)
O2—C1—O1—Na2	53.62 (3)	O31^vi—Na1—O31—O41^xvii	24.45 (16)
O1^viii—Na2—O1—C1	−10E1 (10)	O31^vii—Na1—O31—O41^xvii	−5.1 (4)
O3^ix—Na2—O1—C1	−151.38 (5)	O2^i—Na1—O31—O31^xvii	1.80 (18)
O3^v—Na2—O1—C1	28.62 (5)	O2^ii—Na1—O31—O31^xvii	98.13 (18)
O12^v—Na2—O1—C1	122.97 (5)	O11^iii—Na1—O31—O31^xvii	−163.65 (19)
O12^ix—Na2—O1—C1	−57.03 (5)	O11—Na1—O31—O31^xvii	−97.67 (18)
O11^x—Na2—O1—C1	−70.29 (5)	O31^iii—Na1—O31—O31^xvii	−130.34 (19)
O11^iii—Na2—O1—C1	109.71 (5)	O12^iv—Na1—O31—O31^xvii	−87.25 (18)
Na2^xi—Na2—O1—C1	−122.24 (6)	O12^v—Na1—O31—O31^xvii	−176.2 (2)
Na2^xii—Na2—O1—C1	57.76 (6)	O41^v—Na1—O31—O31^xvii	178.50 (13)
O1^viii—Na2—O1—Na2^xi	3E1 (10)	O41—Na1—O31—O31^xvii	−52.5 (2)
O3^ix—Na2—O1—Na2^xi	−29.147 (19)	O31^vi—Na1—O31—O31^xvii	58.4 (2)
O3^v—Na2—O1—Na2^xi	150.853 (19)	O31^vii—Na1—O31—O31^xvii	28.9 (5)
O12^v—Na2—O1—Na2^xi	−114.79 (3)	O2^i—Na1—O31—Na1^xviii	−118.43 (8)
O12^ix—Na2—O1—Na2^xi	65.21 (3)	O2^ii—Na1—O31—Na1^xviii	−22.10 (8)
O11^x—Na2—O1—Na2^xi	51.95 (3)	O11^iii—Na1—O31—Na1^xviii	76.12 (8)
O11^iii—Na2—O1—Na2^xi	−128.05 (3)	O11—Na1—O31—Na1^xviii	142.10 (8)
Na2^xii—Na2—O1—Na2^xi	180	O31^iii—Na1—O31—Na1^xviii	109.43 (8)
O3—C1—O2—Na1^xiii	52.18 (3)	O12^iv—Na1—O31—Na1^xviii	152.53 (7)
O1—C1—O2—Na1^xiii	−127.82 (3)	O12^v—Na1—O31—Na1^xviii	63.59 (8)
O3—C1—O2—Na1^xiv	−52.18 (3)	O41^v—Na1—O31—Na1^xviii	58.27 (17)
O1—C1—O2—Na1^xiv	127.82 (3)	O41—Na1—O31—Na1^xviii	−172.7 (3)
O1—C1—O3—Na2^xv	−52.34 (3)	O31^vi—Na1—O31—Na1^xviii	−61.83 (13)
O2—C1—O3—Na2^xv	127.66 (3)	O31^vii—Na1—O31—Na1^xviii	−91.4 (3)
O1—C1—O3—Na2^iii	52.34 (3)	O31^vi—O31—O41—O31^iv	−51.8 (6)
O2—C1—O3—Na2^iii	−127.66 (3)	O41^xvii—O31—O41—O31^iv	−28.2 (4)
O2^i—Na1—O11—O12^iv	57.07 (11)	O31^xvii—O31—O41—O31^iv	−28.2 (4)
O2^ii—Na1—O11—O12^iv	−90.69 (14)	Na1—O31—O41—O31^iv	−154.4 (3)
O11^iii—Na1—O11—O12^iv	−136.41 (13)	Na1^xviii—O31—O41—O31^iv	15.8 (7)
O31^iii—Na1—O11—O12^iv	−39.26 (11)	O31^vi—O31—O41—O31^xvii	−23.6 (3)
O31—Na1—O11—O12^iv	146.35 (12)	O31^iv—O31—O41—O31^xvii	28.2 (4)
O12^v—Na1—O11—O12^iv	−149.00 (10)	O41^xvii—O31—O41—O31^xvii	0
O41^v—Na1—O11—O12^iv	−55.17 (11)	Na1—O31—O41—O31^xvii	−126.16 (12)
O41—Na1—O11—O12^iv	134.17 (11)	Na1^xviii—O31—O41—O31^xvii	44.0 (3)
O31^vi—Na1—O11—O12^iv	139.08 (11)	O31^iv—O31—O41—O31^vi	51.8 (6)
O31^vii—Na1—O11—O12^iv	−27.79 (11)	O41^xvii—O31—O41—O31^vi	23.6 (3)
O2^i—Na1—O11—O11^iv	−29.65 (2)	O31^xvii—O31—O41—O31^vi	23.6 (3)
O2^ii—Na1—O11—O11^iv	−177.41 (8)	Na1—O31—O41—O31^vi	−102.5 (4)
O11^iii—Na1—O11—O11^iv	136.87 (5)	Na1^xviii—O31—O41—O31^vi	67.6 (4)
O31^iii—Na1—O11—O11^iv	−125.98 (5)	O31^vi—O31—O41—O41^xvii	−23.6 (3)
O31—Na1—O11—O11^iv	59.63 (5)	O31^iv—O31—O41—O41^xvii	28.2 (4)
O12^iv—Na1—O11—O11^iv	−86.72 (11)	O31^xvii—O31—O41—O41^xvii	0
O12^v—Na1—O11—O11^iv	124.28 (3)	Na1—O31—O41—O41^xvii	−126.16 (12)
O41^v—Na1—O11—O11^iv	−141.89 (4)	Na1^xviii—O31—O41—O41^xvii	44.0 (3)
O41—Na1—O11—O11^iv	47.45 (3)	O31^vi—O31—O41—Na1	102.5 (4)
O31^vi—Na1—O11—O11^iv	52.36 (5)	O31^iv—O31—O41—Na1	154.4 (3)
O31^vii—Na1—O11—O11^iv	−114.51 (4)	O41^xvii—O31—O41—Na1	126.16 (12)
O2^i—Na1—O11—O12	2.61 (7)	O31^xvii—O31—O41—Na1	126.16 (12)
O2^ii—Na1—O11—O12	−145.16 (8)	Na1^xviii—O31—O41—Na1	170.2 (3)
O11^iii—Na1—O11—O12	169.13 (9)	O31^vi—O31—O41—Na1^xvi	59.7 (7)
O31^iii—Na1—O11—O12	−93.73 (8)	O31^iv—O31—O41—Na1^xvi	111.5 (7)
O31—Na1—O11—O12	91.89 (8)	O41^xvii—O31—O41—Na1^xvi	83.3 (5)
O12^iv—Na1—O11—O12	−54.46 (11)	O31^xvii—O31—O41—Na1^xvi	83.3 (5)
O12^v—Na1—O11—O12	156.53 (7)	Na1—O31—O41—Na1^xvi	−42.9 (5)
O41^v—Na1—O11—O12	−109.63 (7)	Na1^xviii—O31—O41—Na1^xvi	127.3 (4)
O41—Na1—O11—O12	79.71 (7)	O2^i—Na1—O41—O31^iv	−3.5 (5)
O31^vi—Na1—O11—O12	84.62 (7)	O2^ii—Na1—O41—O31^iv	88.9 (5)
O31^vii—Na1—O11—O12	−82.25 (7)	O11^iii—Na1—O41—O31^iv	−172.6 (5)
O2^i—Na1—O11—Na2^iii	129.88 (5)	O11—Na1—O41—O31^iv	−105.3 (5)
O2^ii—Na1—O11—Na2^iii	−17.88 (13)	O31^iii—Na1—O41—O31^iv	−87.5 (5)
O11^iii—Na1—O11—Na2^iii	−63.60 (4)	O31—Na1—O41—O31^iv	120.7 (7)
O31^iii—Na1—O11—Na2^iii	33.55 (7)	O12^iv—Na1—O41—O31^iv	−92.3 (5)
O31—Na1—O11—Na2^iii	−140.84 (6)	O12^v—Na1—O41—O31^iv	172.1 (5)
O12^iv—Na1—O11—Na2^iii	72.81 (11)	O41^v—Na1—O41—O31^iv	−139.2 (5)
O12^v—Na1—O11—Na2^iii	−76.19 (5)	O31^vi—Na1—O41—O31^iv	84.7 (5)
O41^v—Na1—O11—Na2^iii	17.64 (6)	O31^vii—Na1—O41—O31^iv	−37.2 (6)
O41—Na1—O11—Na2^iii	−153.02 (6)	O2^i—Na1—O41—O31	−124.3 (2)
O31^vi—Na1—O11—Na2^iii	−148.11 (6)	O2^ii—Na1—O41—O31	−31.8 (2)
O31^vii—Na1—O11—Na2^iii	45.02 (6)	O11^iii—Na1—O41—O31	66.7 (2)
O12^iv—O11—O12—O11^iv	180	O11—Na1—O41—O31	134.0 (2)
Na1—O11—O12—O11^iv	−110.74 (9)	O31^iii—Na1—O41—O31	151.8 (2)
Na2^iii—O11—O12—O11^iv	110.75 (9)	O12^iv—Na1—O41—O31	146.9 (2)
O11^iv—O11—O12—O12^iv	180	O12^v—Na1—O41—O31	51.37 (19)
Na1—O11—O12—O12^iv	69.26 (9)	O41^v—Na1—O41—O31	100.1 (2)
Na2^iii—O11—O12—O12^iv	−69.25 (9)	O31^vi—Na1—O41—O31	−36.1 (2)
O12^iv—O11—O12—Na1^xvi	−113.09 (9)	O31^vii—Na1—O41—O31	−157.90 (8)
O11^iv—O11—O12—Na1^xvi	66.91 (9)	O2^i—Na1—O41—O31^xvii	−42.99 (15)
Na1—O11—O12—Na1^xvi	−43.83 (6)	O2^ii—Na1—O41—O31^xvii	49.47 (16)
Na2^iii—O11—O12—Na1^xvi	177.66 (4)	O11^iii—Na1—O41—O31^xvii	147.96 (16)
O12^iv—O11—O12—Na2^xv	110.90 (9)	O11—Na1—O41—O31^xvii	−144.74 (16)
O11^iv—O11—O12—Na2^xv	−69.10 (9)	O31^iii—Na1—O41—O31^xvii	−127.0 (2)
Na1—O11—O12—Na2^xv	−179.84 (4)	O31—Na1—O41—O31^xvii	81.3 (3)
Na2^iii—O11—O12—Na2^xv	41.65 (6)	O12^iv—Na1—O41—O31^xvii	−131.80 (15)
O2^i—Na1—O31—O41	54.3 (2)	O12^v—Na1—O41—O31^xvii	132.64 (16)
O2^ii—Na1—O31—O41	150.6 (2)	O41^v—Na1—O41—O31^xvii	−178.61 (16)
O11^iii—Na1—O31—O41	−111.2 (2)	O31^vi—Na1—O41—O31^xvii	45.22 (18)
O11—Na1—O31—O41	−45.2 (2)	O31^vii—Na1—O41—O31^xvii	−76.6 (3)
O31^iii—Na1—O31—O41	−77.9 (2)	O2^i—Na1—O41—O31^vi	−88.21 (9)
O12^iv—Na1—O31—O41	−34.8 (2)	O2^ii—Na1—O41—O31^vi	4.25 (10)
O12^v—Na1—O31—O41	−123.7 (2)	O11^iii—Na1—O41—O31^vi	102.75 (10)
O41^v—Na1—O31—O41	−129.0 (3)	O11—Na1—O41—O31^vi	170.04 (10)
O31^vi—Na1—O31—O41	110.9 (3)	O31^iii—Na1—O41—O31^vi	−172.17 (10)
O31^vii—Na1—O31—O41	81.3 (4)	O31—Na1—O41—O31^vi	36.1 (2)
O2^i—Na1—O31—O31^vi	−56.60 (14)	O12^iv—Na1—O41—O31^vi	−177.01 (9)
O2^ii—Na1—O31—O31^vi	39.73 (14)	O12^v—Na1—O41—O31^vi	87.42 (9)
O11^iii—Na1—O31—O31^vi	137.95 (14)	O41^v—Na1—O41—O31^vi	136.17 (9)
O11—Na1—O31—O31^vi	−156.07 (14)	O31^vii—Na1—O41—O31^vi	−121.8 (2)
O31^iii—Na1—O31—O31^vi	171.26 (14)	O2^i—Na1—O41—O41^xvii	−74.18 (13)
O12^iv—Na1—O31—O31^vi	−145.64 (13)	O2^ii—Na1—O41—O41^xvii	18.28 (14)
O12^v—Na1—O31—O31^vi	125.42 (15)	O11^iii—Na1—O41—O41^xvii	116.78 (13)
O41^v—Na1—O31—O31^vi	120.10 (16)	O11—Na1—O41—O41^xvii	−175.93 (13)
O41—Na1—O31—O31^vi	−110.9 (3)	O31^iii—Na1—O41—O41^xvii	−158.15 (14)
O31^vii—Na1—O31—O31^vi	−29.5 (5)	O31—Na1—O41—O41^xvii	50.08 (17)
O2^i—Na1—O31—O31^iv	39.63 (2)	O12^iv—Na1—O41—O41^xvii	−162.99 (12)
O2^ii—Na1—O31—O31^iv	135.96 (2)	O12^v—Na1—O41—O41^xvii	101.45 (13)
O11^iii—Na1—O31—O31^iv	−125.82 (3)	O41^v—Na1—O41—O41^xvii	150.20 (13)
O11—Na1—O31—O31^iv	−59.83 (3)	O31^vi—Na1—O41—O41^xvii	14.03 (12)
O31^iii—Na1—O31—O31^iv	−92.51 (2)	O31^vii—Na1—O41—O41^xvii	−107.82 (17)
O12^iv—Na1—O31—O31^iv	−49.41 (4)	O2^i—Na1—O41—Na1^xvi	37.84 (4)
O12^v—Na1—O31—O31^iv	−138.35 (4)	O2^ii—Na1—O41—Na1^xvi	130.31 (3)
O41^v—Na1—O31—O31^iv	−143.67 (13)	O11^iii—Na1—O41—Na1^xvi	−131.20 (5)
O41—Na1—O31—O31^iv	−14.63 (19)	O11—Na1—O41—Na1^xvi	−63.91 (4)
O31^vi—Na1—O31—O31^iv	96.23 (14)	O31^iii—Na1—O41—Na1^xvi	−46.12 (16)
O31^vii—Na1—O31—O31^iv	66.7 (3)	O31—Na1—O41—Na1^xvi	162.1 (2)
O2^i—Na1—O31—O41^xvii	−32.15 (16)	O12^iv—Na1—O41—Na1^xvi	−50.96 (5)
O2^ii—Na1—O31—O41^xvii	64.18 (17)	O12^v—Na1—O41—Na1^xvi	−146.52 (5)
O11^iii—Na1—O31—O41^xvii	162.40 (17)	O41^v—Na1—O41—Na1^xvi	−97.77 (4)
O11—Na1—O31—O41^xvii	−131.61 (16)	O31^vi—Na1—O41—Na1^xvi	126.05 (11)
O31^iii—Na1—O31—O41^xvii	−164.28 (17)	O31^vii—Na1—O41—Na1^xvi	4.2 (2)
O12^iv—Na1—O31—O41^xvii	−121.19 (16)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O11—H11···O1	0.954 (17)	1.658 (17)	2.6013 (12)	169.1 (17)
O12—H12···O2^xix	0.953 (14)	1.663 (14)	2.6081 (11)	170.7 (14)
O31—H31···O3^ix	0.969 (16)	1.625 (16)	2.5690 (18)	163.6 (14)
O41—H31···O3^ix	1.021 (16)	1.625 (16)	2.5503 (19)	148.3 (15)

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

(m33)

Crystal data

CH3Na2O6	F(000) = 632
Mr = 157.01	Dx = 2.159 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 4111 reflections
a = 6.6971 (2) Å	θ = 1.0–27.5°
b = 15.7410 (6) Å	µ = 0.37 mm^−1
c = 9.1635 (3) Å	T = 240 K
V = 966.01 (6) Å^3	Needle, colourless
Z = 8	0.08 × 0.07 × 0.04 mm

Data collection

KappaCCD diffractometer	1099 independent reflections
Radiation source: Enraf Nonius FR590	788 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.053
ϕ and ω scans with κ offsets	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan R.H. Blessing, Acta Cryst. (1995), A51, 33-38	h = −8→8
Tmin = 0.987, Tmax = 1.013	k = −20→17
7832 measured reflections	l = −11→11

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)] = 0.028	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.074	w = 1/[σ^2(Fo^2) + (0.0352P)^2 + 0.0715P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.025
1099 reflections	Δρmax = 0.26 e Å^−3
132 parameters	Δρmin = −0.23 e Å^−3
5 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0228 (7)

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)
C1	−0.00191 (4)	0.33775 (2)	0.25073 (3)	0.01291 (8)
Na1	0.251032 (18)	0.010903 (9)	0.255277 (12)	0.02266 (4)
Na2	0.246689 (17)	0.249731 (7)	−0.000168 (11)	0.01924 (4)
O1	−0.00427 (3)	0.268014 (14)	0.17718 (3)	0.01751 (6)
O2	0.00203 (3)	0.409607 (15)	0.18361 (2)	0.01807 (6)
O3	−0.00332 (3)	0.334657 (15)	0.39057 (2)	0.01844 (6)
O11	−0.09668 (5)	0.13819 (2)	0.33920 (3)	0.02392 (9)	0.7218 (3)
O12	0.09340 (5)	0.11383 (2)	0.41067 (3)	0.02339 (9)	0.7218 (3)
O21	−0.09767 (13)	0.11331 (5)	0.40987 (8)	0.02303 (18)*	0.2782 (3)
O22	0.09188 (13)	0.13833 (5)	0.34031 (9)	0.02359 (19)*	0.2782 (3)
O31	0.09053 (9)	0.02499 (4)	0.01668 (6)	0.02403 (17)	0.3907 (5)
O41	0.01256 (9)	0.03468 (4)	0.05378 (6)	0.03253 (19)	0.4451 (6)
O51	−0.09358 (19)	0.02373 (9)	0.01410 (15)	0.0408 (5)	0.1802 (6)
H11	−0.0590 (8)	0.1808 (3)	0.2749 (5)	0.0407 (15)*	0.7218 (3)
H12	0.0511 (7)	0.0985 (3)	0.5101 (6)	0.0447 (16)*	0.7218 (3)
H21	−0.0590 (8)	0.0985 (3)	0.5101 (6)	0.0447 (16)*	0.2782 (3)
H22	0.0511 (7)	0.1808 (3)	0.2749 (5)	0.0407 (15)*	0.2782 (3)
H31	0.0492 (8)	0.0785 (4)	−0.0120 (6)	0.0287 (16)*	0.640 (5)
H51	−0.0536 (16)	0.0842 (8)	−0.0218 (12)	0.042 (3)*	0.360 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.01087 (15)	0.01466 (16)	0.01321 (14)	0.00004 (13)	0.00034 (12)	−0.00025 (12)
Na1	0.01997 (8)	0.01843 (7)	0.02958 (8)	0.00011 (5)	0.00334 (5)	−0.00036 (5)
Na2	0.01685 (8)	0.02271 (7)	0.01815 (7)	−0.00024 (5)	0.00068 (5)	−0.00279 (5)
O1	0.02247 (12)	0.01583 (11)	0.01424 (11)	−0.00050 (10)	0.00023 (9)	−0.00201 (9)
O2	0.02360 (12)	0.01423 (11)	0.01637 (10)	−0.00049 (10)	0.00043 (9)	0.00128 (9)
O3	0.02493 (12)	0.01775 (11)	0.01265 (11)	−0.00039 (10)	0.00021 (9)	−0.00040 (9)
O11	0.02568 (17)	0.02262 (17)	0.02346 (15)	−0.00448 (16)	−0.00779 (15)	0.00454 (13)
O12	0.02462 (17)	0.02659 (16)	0.01895 (14)	0.00779 (16)	−0.00004 (14)	0.00145 (14)
O31	0.0261 (3)	0.0165 (3)	0.0295 (3)	−0.0016 (3)	−0.0102 (3)	0.0024 (3)
O41	0.0628 (4)	0.0156 (3)	0.0192 (3)	0.0014 (3)	−0.0035 (3)	−0.0027 (2)
O51	0.0376 (9)	0.0450 (9)	0.0397 (8)	0.0087 (8)	0.0167 (7)	0.0160 (7)

Geometric parameters (Å, º)

C1—O3	1.2823 (4)	O11—H22	1.333 (5)
C1—O2	1.2878 (4)	O12—O22	0.7514 (9)
C1—O1	1.2882 (4)	O12—O21	1.2796 (9)
Na1—O51^i	2.3642 (13)	O12—Na2^xi	2.5168 (3)
Na1—O2^ii	2.3893 (3)	O12—H12	0.985 (5)
Na1—O2^iii	2.3934 (3)	O12—H21	1.389 (5)
Na1—O22	2.4014 (9)	O21—O22	1.4741 (12)
Na1—O12	2.4015 (3)	O21—Na1^xii	2.4321 (8)
Na1—O11^i	2.4091 (4)	O21—Na2^xii	2.5264 (8)
Na1—O21^i	2.4321 (8)	O21—H12	1.375 (5)
Na1—O31	2.4464 (6)	O21—H21	0.983 (5)
Na1—O41	2.4698 (6)	O22—Na2^xi	2.5133 (8)
Na1—O41^i	2.5038 (6)	O22—H11	1.352 (5)
Na1—O31^iv	2.6800 (6)	O22—H22	0.939 (5)
Na1—O51^v	2.7391 (14)	O31—O41	0.6415 (8)
Na2—O1^vi	2.3433 (2)	O31—O51^v	0.8174 (15)
Na2—O1	2.3556 (2)	O31—O51	1.2334 (14)
Na2—O3^vii	2.3602 (2)	O31—O41^v	1.3326 (8)
Na2—O3^i	2.3662 (2)	O31—O31^v	1.4775 (12)
Na2—O22^vii	2.5133 (8)	O31—Na1^xiii	2.6800 (6)
Na2—O12^vii	2.5168 (3)	O31—H31	0.925 (6)
Na2—O11^i	2.5217 (3)	O31—H51	1.387 (12)
Na2—O21^i	2.5264 (8)	O41—O51	0.8168 (14)
Na2—Na2^viii	3.3486	O41—O51^v	1.2356 (15)
Na2—Na2^vi	3.3486	O41—O31^v	1.3326 (8)
O1—Na2^viii	2.3433 (2)	O41—O41^v	1.4805 (11)
O2—Na1^ix	2.3893 (3)	O41—Na1^xii	2.5038 (6)
O2—Na1^x	2.3934 (3)	O41—H31	0.949 (6)
O3—Na2^xi	2.3602 (2)	O41—H51	1.133 (12)
O3—Na2^xii	2.3662 (2)	O51—O31^v	0.8174 (15)
O11—O21	0.7568 (8)	O51—O41^v	1.2356 (15)
O11—O22	1.2628 (9)	O51—O51^v	1.482 (3)
O11—O12	1.4820 (5)	O51—Na1^xii	2.3642 (13)
O11—Na1^xii	2.4091 (4)	O51—Na1^v	2.7391 (14)
O11—Na2^xii	2.5217 (3)	O51—H31	1.310 (6)
O11—H11	0.928 (5)	O51—H51	1.042 (12)
O3—C1—O2	120.71 (3)	Na2^xi—O12—H12	91.5 (3)
O3—C1—O1	119.37 (3)	O22—O12—H21	130.0 (2)
O2—C1—O1	119.92 (3)	O21—O12—H21	43.0 (2)
O51^i—Na1—O2^ii	89.89 (3)	O11—O12—H21	72.8 (2)
O51^i—Na1—O2^iii	99.17 (3)	Na1—O12—H21	126.5 (2)
O2^ii—Na1—O2^iii	96.306 (10)	Na2^xi—O12—H21	103.6 (2)
O51^i—Na1—O22	80.44 (4)	H12—O12—H21	30.5 (3)
O2^ii—Na1—O22	162.52 (2)	O11—O21—O12	89.59 (8)
O2^iii—Na1—O22	99.57 (2)	O11—O21—O22	58.95 (7)
O51^i—Na1—O12	66.79 (3)	O12—O21—O22	30.64 (4)
O2^ii—Na1—O12	156.563 (11)	O11—O21—Na1^xii	79.29 (7)
O2^iii—Na1—O12	89.967 (10)	O12—O21—Na1^xii	115.11 (5)
O22—Na1—O12	18.00 (2)	O22—O21—Na1^xii	105.47 (5)
O51^i—Na1—O11^i	93.66 (4)	O11—O21—Na2^xii	81.03 (7)
O2^ii—Na1—O11^i	99.393 (11)	O12—O21—Na2^xii	113.91 (5)
O2^iii—Na1—O11^i	159.704 (11)	O22—O21—Na2^xii	105.65 (5)
O22—Na1—O11^i	67.04 (2)	Na1^xii—O21—Na2^xii	126.53 (3)
O12—Na1—O11^i	80.684 (12)	O11—O21—H12	130.8 (2)
O51^i—Na1—O21^i	108.43 (4)	O12—O21—H12	43.4 (2)
O2^ii—Na1—O21^i	89.02 (2)	O22—O21—H12	73.2 (2)
O2^iii—Na1—O21^i	151.90 (2)	Na1^xii—O21—H12	127.2 (2)
O22—Na1—O21^i	80.40 (3)	Na2^xii—O21—H12	103.0 (2)
O12—Na1—O21^i	96.02 (2)	O11—O21—H21	157.0 (3)
O11^i—Na1—O21^i	17.98 (2)	O12—O21—H21	74.5 (3)
O51^i—Na1—O31	169.90 (4)	O22—O21—H21	103.9 (3)
O2^ii—Na1—O31	96.831 (16)	Na1^xii—O21—H21	122.3 (3)
O2^iii—Na1—O31	87.615 (16)	Na2^xii—O21—H21	90.3 (3)
O22—Na1—O31	91.10 (2)	H12—O21—H21	31.1 (4)
O12—Na1—O31	106.000 (17)	O12—O22—O11	91.11 (8)
O11^i—Na1—O31	77.846 (16)	O12—O22—O21	60.22 (7)
O21^i—Na1—O31	64.33 (2)	O11—O22—O21	30.89 (4)
O51^i—Na1—O41	160.04 (4)	O12—O22—Na1	81.01 (7)
O2^ii—Na1—O41	110.073 (15)	O11—O22—Na1	116.09 (5)
O2^iii—Na1—O41	79.513 (15)	O21—O22—Na1	107.42 (5)
O22—Na1—O41	80.15 (2)	O12—O22—Na2^xi	81.68 (7)
O12—Na1—O41	93.255 (16)	O11—O22—Na2^xi	114.74 (5)
O11^i—Na1—O41	83.055 (16)	O21—O22—Na2^xi	106.92 (5)
O21^i—Na1—O41	72.77 (2)	Na1—O22—Na2^xi	126.25 (4)
O31—Na1—O41	14.99 (2)	O12—O22—H11	130.1 (2)
O51^i—Na1—O41^i	19.04 (3)	O11—O22—H11	41.4 (2)
O2^ii—Na1—O41^i	78.910 (15)	O21—O22—H11	71.4 (2)
O2^iii—Na1—O41^i	115.558 (15)	Na1—O22—H11	126.9 (2)
O22—Na1—O41^i	87.64 (2)	Na2^xi—O22—H11	102.7 (2)
O12—Na1—O41^i	78.014 (16)	O12—O22—H22	156.6 (3)
O11^i—Na1—O41^i	80.250 (16)	O11—O22—H22	72.9 (3)
O21^i—Na1—O41^i	92.54 (2)	O21—O22—H22	102.5 (3)
O31—Na1—O41^i	156.68 (2)	Na1—O22—H22	121.1 (3)
O41—Na1—O41^i	162.20 (3)	Na2^xi—O22—H22	89.5 (3)
O51^i—Na1—O31^iv	17.23 (4)	H11—O22—H22	31.4 (3)
O2^ii—Na1—O31^iv	80.267 (14)	O41—O31—O51^v	115.23 (13)
O2^iii—Na1—O31^iv	86.030 (15)	O41—O31—O51	36.89 (9)
O22—Na1—O31^iv	93.54 (2)	O51^v—O31—O51	90.19 (12)
O12—Na1—O31^iv	77.662 (15)	O41—O31—O41^v	90.15 (8)
O11^i—Na1—O31^iv	109.202 (16)	O51^v—O31—O41^v	35.36 (10)
O21^i—Na1—O31^iv	122.07 (2)	O51—O31—O41^v	57.42 (8)
O31—Na1—O31^iv	172.673 (7)	O41—O31—O31^v	64.42 (8)
O41—Na1—O31^iv	162.97 (2)	O51^v—O31—O31^v	56.60 (10)
O41^i—Na1—O31^iv	29.542 (18)	O51—O31—O31^v	33.59 (7)
O51^i—Na1—O51^v	172.745 (9)	O41^v—O31—O31^v	25.74 (3)
O2^ii—Na1—O51^v	83.45 (3)	O41—O31—Na1	84.58 (7)
O2^iii—Na1—O51^v	78.79 (3)	O51^v—O31—Na1	102.26 (11)
O22—Na1—O51^v	106.73 (4)	O51—O31—Na1	117.05 (7)
O12—Na1—O51^v	119.96 (3)	O41^v—O31—Na1	126.64 (4)
O11^i—Na1—O51^v	90.27 (3)	O31^v—O31—Na1	119.82 (5)
O21^i—Na1—O51^v	74.43 (4)	O41—O31—Na1^xiii	147.79 (8)
O31—Na1—O51^v	16.95 (3)	O51^v—O31—Na1^xiii	58.93 (10)
O41—Na1—O51^v	26.81 (3)	O51—O31—Na1^xiii	112.04 (7)
O41^i—Na1—O51^v	158.25 (3)	O41^v—O31—Na1^xiii	67.88 (3)
O31^iv—Na1—O51^v	156.34 (3)	O31^v—O31—Na1^xiii	91.59 (5)
O1^vi—Na2—O1	179.762 (7)	Na1—O31—Na1^xiii	127.28 (3)
O1^vi—Na2—O3^vii	98.289 (9)	O41—O31—H31	72.0 (4)
O1—Na2—O3^vii	81.679 (8)	O51^v—O31—H31	139.8 (4)
O1^vi—Na2—O3^i	81.810 (8)	O51—O31—H31	73.2 (4)
O1—Na2—O3^i	98.221 (8)	O41^v—O31—H31	110.5 (4)
O3^vii—Na2—O3^i	179.837 (9)	O31^v—O31—H31	100.4 (4)
O1^vi—Na2—O22^vii	88.54 (2)	Na1—O31—H31	117.9 (4)
O1—Na2—O22^vii	91.22 (2)	Na1^xiii—O31—H31	93.3 (4)
O3^vii—Na2—O22^vii	81.67 (2)	O41—O31—H51	53.7 (5)
O3^i—Na2—O22^vii	98.20 (2)	O51^v—O31—H51	124.0 (5)
O1^vi—Na2—O12^vii	99.633 (10)	O51—O31—H51	46.4 (5)
O1—Na2—O12^vii	80.135 (10)	O41^v—O31—H51	89.4 (5)
O3^vii—Na2—O12^vii	93.049 (10)	O31^v—O31—H51	74.6 (5)
O3^i—Na2—O12^vii	86.807 (10)	Na1—O31—H51	126.4 (5)
O22^vii—Na2—O12^vii	17.18 (2)	Na1^xiii—O31—H51	100.9 (5)
O1^vi—Na2—O11^i	91.480 (10)	H31—O31—H51	26.9 (6)
O1—Na2—O11^i	88.758 (10)	O31—O41—O51	114.98 (13)
O3^vii—Na2—O11^i	98.706 (10)	O31—O41—O51^v	36.76 (9)
O3^i—Na2—O11^i	81.418 (10)	O51—O41—O51^v	90.06 (12)
O22^vii—Na2—O11^i	179.61 (2)	O31—O41—O31^v	89.85 (8)
O12^vii—Na2—O11^i	162.507 (11)	O51—O41—O31^v	35.39 (11)
O1^vi—Na2—O21^i	80.314 (19)	O51^v—O41—O31^v	57.26 (7)
O1—Na2—O21^i	99.919 (19)	O31—O41—O41^v	64.17 (7)
O3^vii—Na2—O21^i	87.32 (2)	O51—O41—O41^v	56.57 (11)
O3^i—Na2—O21^i	92.82 (2)	O51^v—O41—O41^v	33.49 (7)
O22^vii—Na2—O21^i	163.06 (3)	O31^v—O41—O41^v	25.68 (4)
O12^vii—Na2—O21^i	179.63 (2)	O31—O41—Na1	80.44 (7)
O11^i—Na2—O21^i	17.243 (19)	O51—O41—Na1	149.72 (11)
O1^vi—Na2—Na2^viii	135.455 (8)	O51^v—O41—Na1	88.83 (7)
O1—Na2—Na2^viii	44.402 (6)	O31^v—O41—Na1	126.19 (4)
O3^vii—Na2—Na2^viii	44.961 (6)	O41^v—O41—Na1	117.35 (5)
O3^i—Na2—Na2^viii	134.890 (8)	O31—O41—Na1^xii	154.72 (8)
O22^vii—Na2—Na2^viii	65.56 (2)	O51—O41—Na1^xii	70.78 (10)
O12^vii—Na2—Na2^viii	65.810 (8)	O51^v—O41—Na1^xii	123.21 (7)
O11^i—Na2—Na2^viii	114.659 (9)	O31^v—O41—Na1^xii	82.58 (4)
O21^i—Na2—Na2^viii	114.48 (2)	O41^v—O41—Na1^xii	105.99 (5)
O1^vi—Na2—Na2^vi	44.698 (6)	Na1—O41—Na1^xii	84.679 (18)
O1—Na2—Na2^vi	135.444 (8)	O31—O41—H31	68.0 (4)
O3^vii—Na2—Na2^vi	135.334 (8)	O51—O41—H31	95.5 (4)
O3^i—Na2—Na2^vi	44.815 (6)	O51^v—O41—H31	96.2 (4)
O22^vii—Na2—Na2^vi	114.28 (2)	O31^v—O41—H31	109.8 (4)
O12^vii—Na2—Na2^vi	113.957 (9)	O41^v—O41—H31	98.2 (4)
O11^i—Na2—Na2^vi	65.496 (8)	Na1—O41—H31	114.7 (3)
O21^i—Na2—Na2^vi	65.75 (2)	Na1^xii—O41—H31	137.2 (4)
Na2^viii—Na2—Na2^vi	179.691 (8)	O31—O41—H51	99.1 (6)
C1—O1—Na2^viii	118.197 (18)	O51—O41—H51	62.1 (6)
C1—O1—Na2	117.148 (18)	O51^v—O41—H51	112.1 (6)
Na2^viii—O1—Na2	90.899 (8)	O31^v—O41—H51	89.2 (6)
C1—O2—Na1^ix	117.974 (18)	O41^v—O41—H51	93.2 (6)
C1—O2—Na1^x	117.315 (18)	Na1—O41—H51	144.5 (6)
Na1^ix—O2—Na1^x	88.923 (9)	Na1^xii—O41—H51	104.9 (6)
C1—O3—Na2^xi	116.106 (19)	H31—O41—H51	38.0 (7)
C1—O3—Na2^xii	116.794 (19)	O41—O51—O31^v	109.26 (16)
Na2^xi—O3—Na2^xii	90.224 (8)	O41—O51—O31	28.13 (7)
O21—O11—O22	90.16 (8)	O31^v—O51—O31	89.81 (12)
O21—O11—O12	59.70 (7)	O41—O51—O41^v	89.94 (12)
O22—O11—O12	30.46 (4)	O31^v—O51—O41^v	28.01 (7)
O21—O11—Na1^xii	82.73 (7)	O31—O51—O41^v	65.33 (8)
O22—O11—Na1^xii	115.32 (4)	O41—O51—O51^v	56.49 (10)
O12—O11—Na1^xii	107.90 (2)	O31^v—O51—O51^v	56.34 (11)
O21—O11—Na2^xii	81.73 (7)	O31—O51—O51^v	33.48 (7)
O22—O11—Na2^xii	114.21 (4)	O41^v—O51—O51^v	33.45 (7)
O12—O11—Na2^xii	106.20 (2)	O41—O51—Na1^xii	90.18 (11)
Na1^xii—O11—Na2^xii	127.818 (15)	O31^v—O51—Na1^xii	103.85 (12)
O21—O11—H11	156.9 (3)	O31—O51—Na1^xii	115.11 (9)
O22—O11—H11	74.4 (3)	O41^v—O51—Na1^xii	125.43 (9)
O12—O11—H11	103.5 (3)	O51^v—O51—Na1^xii	119.02 (13)
Na1^xii—O11—H11	119.2 (3)	O41—O51—Na1^v	141.09 (12)
Na2^xii—O11—H11	88.9 (3)	O31^v—O51—Na1^v	60.78 (10)
O21—O11—H22	130.2 (2)	O31—O51—Na1^v	113.91 (8)
O22—O11—H22	42.3 (2)	O41^v—O51—Na1^v	64.36 (6)
O12—O11—H22	71.8 (2)	O51^v—O51—Na1^v	93.90 (11)
Na1^xii—O11—H22	125.0 (2)	Na1^xii—O51—Na1^v	128.25 (5)
Na2^xii—O11—H22	102.5 (2)	O41—O51—H31	46.1 (3)
H11—O11—H22	32.1 (4)	O31^v—O51—H31	122.5 (3)
O22—O12—O21	89.13 (8)	O31—O51—H31	42.5 (3)
O22—O12—O11	58.43 (7)	O41^v—O51—H31	94.5 (3)
O21—O12—O11	30.71 (4)	O51^v—O51—H31	71.5 (3)
O22—O12—Na1	80.99 (7)	Na1^xii—O51—H31	122.7 (3)
O21—O12—Na1	115.59 (4)	Na1^v—O51—H31	104.3 (3)
O11—O12—Na1	106.86 (2)	O41—O51—H51	74.0 (6)
O22—O12—Na2^xi	81.14 (7)	O31^v—O51—H51	137.9 (7)
O21—O12—Na2^xi	114.53 (4)	O31—O51—H51	74.6 (6)
O11—O12—Na2^xi	105.85 (2)	O41^v—O51—H51	114.1 (6)
Na1—O12—Na2^xi	126.078 (14)	O51^v—O51—H51	100.8 (6)
O22—O12—H12	156.4 (3)	Na1^xii—O51—H51	118.3 (6)
O21—O12—H12	73.5 (3)	Na1^v—O51—H51	89.8 (6)
O11—O12—H12	103.0 (3)	H31—O51—H51	32.1 (7)
Na1—O12—H12	120.7 (3)
O3—C1—O1—Na2^viii	125.89 (2)	O12—Na1—O31—O51^v	−147.25 (10)
O2—C1—O1—Na2^viii	−54.18 (3)	O11^i—Na1—O31—O51^v	136.28 (11)
O3—C1—O1—Na2	−126.96 (2)	O21^i—Na1—O31—O51^v	123.70 (11)
O2—C1—O1—Na2	52.97 (3)	O41—Na1—O31—O51^v	−114.68 (14)
O1^vi—Na2—O1—C1	−69 (2)	O41^i—Na1—O31—O51^v	115.89 (11)
O3^vii—Na2—O1—C1	−151.85 (2)	O31^iv—Na1—O31—O51^v	−28.11 (16)
O3^i—Na2—O1—C1	28.02 (2)	O51^i—Na1—O31—O51	−93.9 (2)
O22^vii—Na2—O1—C1	−70.45 (3)	O2^ii—Na1—O31—O51	134.69 (9)
O12^vii—Na2—O1—C1	−57.26 (2)	O2^iii—Na1—O31—O51	38.62 (9)
O11^i—Na2—O1—C1	109.17 (2)	O22—Na1—O31—O51	−60.91 (9)
O21^i—Na2—O1—C1	122.37 (3)	O12—Na1—O31—O51	−50.66 (9)
Na2^viii—Na2—O1—C1	−122.62 (2)	O11^i—Na1—O31—O51	−127.13 (9)
Na2^vi—Na2—O1—C1	56.99 (2)	O21^i—Na1—O31—O51	−139.71 (9)
O1^vi—Na2—O1—Na2^viii	53 (2)	O41—Na1—O31—O51	−18.09 (9)
O3^vii—Na2—O1—Na2^viii	−29.225 (7)	O41^i—Na1—O31—O51	−147.52 (9)
O3^i—Na2—O1—Na2^viii	150.645 (9)	O31^iv—Na1—O31—O51	68.48 (13)
O22^vii—Na2—O1—Na2^viii	52.18 (2)	O51^v—Na1—O31—O51	96.59 (13)
O12^vii—Na2—O1—Na2^viii	65.363 (9)	O51^i—Na1—O31—O41^v	−161.97 (19)
O11^i—Na2—O1—Na2^viii	−128.211 (11)	O2^ii—Na1—O31—O41^v	66.64 (6)
O21^i—Na2—O1—Na2^viii	−115.01 (2)	O2^iii—Na1—O31—O41^v	−29.43 (6)
Na2^vi—Na2—O1—Na2^viii	179.618 (11)	O22—Na1—O31—O41^v	−128.97 (6)
O3—C1—O2—Na1^ix	50.42 (3)	O12—Na1—O31—O41^v	−118.71 (5)
O1—C1—O2—Na1^ix	−129.51 (2)	O11^i—Na1—O31—O41^v	164.82 (6)
O3—C1—O2—Na1^x	−54.08 (3)	O21^i—Na1—O31—O41^v	152.24 (6)
O1—C1—O2—Na1^x	125.99 (2)	O41—Na1—O31—O41^v	−86.14 (9)
O2—C1—O3—Na2^xi	−126.36 (2)	O41^i—Na1—O31—O41^v	144.43 (4)
O1—C1—O3—Na2^xi	53.57 (3)	O31^iv—Na1—O31—O41^v	0.43 (13)
O2—C1—O3—Na2^xii	129.03 (2)	O51^v—Na1—O31—O41^v	28.54 (10)
O1—C1—O3—Na2^xii	−51.04 (3)	O51^i—Na1—O31—O31^v	−132.16 (19)
O21—O11—O12—O22	179.69 (11)	O2^ii—Na1—O31—O31^v	96.45 (6)
Na1^xii—O11—O12—O22	109.73 (8)	O2^iii—Na1—O31—O31^v	0.38 (6)
Na2^xii—O11—O12—O22	−110.38 (8)	O22—Na1—O31—O31^v	−99.16 (6)
O22—O11—O12—O21	−179.69 (11)	O12—Na1—O31—O31^v	−88.90 (6)
Na1^xii—O11—O12—O21	−69.96 (7)	O11^i—Na1—O31—O31^v	−165.37 (7)
Na2^xii—O11—O12—O21	69.92 (7)	O21^i—Na1—O31—O31^v	−177.95 (7)
O21—O11—O12—Na1	111.92 (8)	O41—Na1—O31—O31^v	−56.33 (8)
O22—O11—O12—Na1	−67.77 (8)	O41^i—Na1—O31—O31^v	174.24 (5)
Na1^xii—O11—O12—Na1	41.96 (2)	O31^iv—Na1—O31—O31^v	30.24 (13)
Na2^xii—O11—O12—Na1	−178.152 (12)	O51^v—Na1—O31—O31^v	58.35 (11)
O21—O11—O12—Na2^xi	−111.55 (8)	O51^i—Na1—O31—Na1^xiii	109.4 (2)
O22—O11—O12—Na2^xi	68.76 (8)	O2^ii—Na1—O31—Na1^xiii	−22.01 (3)
Na1^xii—O11—O12—Na2^xi	178.489 (11)	O2^iii—Na1—O31—Na1^xiii	−118.08 (3)
Na2^xii—O11—O12—Na2^xi	−41.63 (2)	O22—Na1—O31—Na1^xiii	142.38 (3)
O51^i—Na1—O12—O22	137.33 (8)	O12—Na1—O31—Na1^xiii	152.64 (2)
O2^ii—Na1—O12—O22	131.38 (7)	O11^i—Na1—O31—Na1^xiii	76.17 (3)
O2^iii—Na1—O12—O22	−122.67 (7)	O21^i—Na1—O31—Na1^xiii	63.59 (3)
O11^i—Na1—O12—O22	39.24 (7)	O41—Na1—O31—Na1^xiii	−174.79 (9)
O21^i—Na1—O12—O22	29.83 (7)	O41^i—Na1—O31—Na1^xiii	55.78 (6)
O31—Na1—O12—O22	−35.16 (7)	O31^iv—Na1—O31—Na1^xiii	−88.22 (10)
O41—Na1—O12—O22	−43.17 (7)	O51^v—Na1—O31—Na1^xiii	−60.11 (10)
O41^i—Na1—O12—O22	121.15 (7)	O51^v—O31—O41—O51	−51.6 (2)
O31^iv—Na1—O12—O22	151.39 (7)	O41^v—O31—O41—O51	−25.76 (13)
O51^v—Na1—O12—O22	−45.65 (8)	O31^v—O31—O41—O51	−25.76 (13)
O51^i—Na1—O12—O21	−138.00 (6)	Na1—O31—O41—O51	−152.57 (13)
O2^ii—Na1—O12—O21	−143.95 (5)	Na1^xiii—O31—O41—O51	19.6 (2)
O2^iii—Na1—O12—O21	−38.00 (4)	O51—O31—O41—O51^v	51.6 (2)
O22—Na1—O12—O21	84.67 (8)	O41^v—O31—O41—O51^v	25.80 (13)
O11^i—Na1—O12—O21	123.90 (4)	O31^v—O31—O41—O51^v	25.80 (13)
O21^i—Na1—O12—O21	114.50 (4)	Na1—O31—O41—O51^v	−101.02 (13)
O31—Na1—O12—O21	49.51 (5)	Na1^xiii—O31—O41—O51^v	71.20 (17)
O41—Na1—O12—O21	41.49 (5)	O51^v—O31—O41—O31^v	−25.80 (13)
O41^i—Na1—O12—O21	−154.18 (5)	O51—O31—O41—O31^v	25.76 (13)
O31^iv—Na1—O12—O21	−123.94 (5)	O41^v—O31—O41—O31^v	0
O51^v—Na1—O12—O21	39.02 (6)	Na1—O31—O41—O31^v	−126.81 (4)
O51^i—Na1—O12—O11	−169.69 (4)	Na1^xiii—O31—O41—O31^v	45.40 (14)
O2^ii—Na1—O12—O11	−175.63 (2)	O51^v—O31—O41—O41^v	−25.80 (13)
O2^iii—Na1—O12—O11	−69.68 (2)	O51—O31—O41—O41^v	25.76 (13)
O22—Na1—O12—O11	52.99 (7)	O31^v—O31—O41—O41^v	0
O11^i—Na1—O12—O11	92.223 (19)	Na1—O31—O41—O41^v	−126.81 (4)
O21^i—Na1—O12—O11	82.81 (3)	Na1^xiii—O31—O41—O41^v	45.40 (14)
O31—Na1—O12—O11	17.83 (3)	O51^v—O31—O41—Na1	101.02 (13)
O41—Na1—O12—O11	9.81 (2)	O51—O31—O41—Na1	152.57 (13)
O41^i—Na1—O12—O11	174.14 (3)	O41^v—O31—O41—Na1	126.81 (4)
O31^iv—Na1—O12—O11	−155.63 (3)	O31^v—O31—O41—Na1	126.81 (4)
O51^v—Na1—O12—O11	7.34 (4)	Na1^xiii—O31—O41—Na1	172.21 (14)
O51^i—Na1—O12—Na2^xi	65.29 (4)	O51^v—O31—O41—Na1^xii	46.3 (3)
O2^ii—Na1—O12—Na2^xi	59.34 (3)	O51—O31—O41—Na1^xii	97.8 (2)
O2^iii—Na1—O12—Na2^xi	165.295 (15)	O41^v—O31—O41—Na1^xii	72.05 (18)
O22—Na1—O12—Na2^xi	−72.04 (7)	O31^v—O31—O41—Na1^xii	72.05 (18)
O11^i—Na1—O12—Na2^xi	−32.800 (16)	Na1—O31—O41—Na1^xii	−54.76 (18)
O21^i—Na1—O12—Na2^xi	−42.21 (2)	Na1^xiii—O31—O41—Na1^xii	117.45 (17)
O31—Na1—O12—Na2^xi	−107.20 (2)	O51^i—Na1—O41—O31	150.13 (12)
O41—Na1—O12—Na2^xi	−115.21 (2)	O2^ii—Na1—O41—O31	−28.92 (8)
O41^i—Na1—O12—Na2^xi	49.117 (19)	O2^iii—Na1—O41—O31	−121.86 (7)
O31^iv—Na1—O12—Na2^xi	79.35 (2)	O22—Na1—O41—O31	136.39 (8)
O51^v—Na1—O12—Na2^xi	−117.69 (4)	O12—Na1—O41—O31	148.78 (7)
O22—O11—O21—O12	0.16 (6)	O11^i—Na1—O41—O31	68.58 (7)
Na1^xii—O11—O21—O12	115.68 (4)	O21^i—Na1—O41—O31	53.48 (7)
Na2^xii—O11—O21—O12	−114.30 (4)	O41^i—Na1—O41—O31	88.99 (10)
O12—O11—O21—O22	−0.16 (6)	O31^iv—Na1—O41—O31	−154.24 (4)
Na1^xii—O11—O21—O22	115.52 (4)	O51^v—Na1—O41—O31	−35.98 (9)
Na2^xii—O11—O21—O22	−114.45 (4)	O51^i—Na1—O41—O51	−85.8 (2)
O22—O11—O21—Na1^xii	−115.52 (4)	O2^ii—Na1—O41—O51	95.2 (2)
O12—O11—O21—Na1^xii	−115.68 (4)	O2^iii—Na1—O41—O51	2.2 (2)
Na2^xii—O11—O21—Na1^xii	130.028 (18)	O22—Na1—O41—O51	−99.5 (2)
O22—O11—O21—Na2^xii	114.45 (4)	O12—Na1—O41—O51	−87.1 (2)
O12—O11—O21—Na2^xii	114.30 (4)	O11^i—Na1—O41—O51	−167.3 (2)
Na1^xii—O11—O21—Na2^xii	−130.028 (18)	O21^i—Na1—O41—O51	177.6 (2)
O22—O12—O21—O11	−0.26 (9)	O31—Na1—O41—O51	124.1 (2)
Na1—O12—O21—O11	−79.84 (7)	O41^i—Na1—O41—O51	−146.9 (2)
Na2^xi—O12—O21—O11	79.59 (7)	O31^iv—Na1—O41—O51	−30.1 (2)
O11—O12—O21—O22	0.26 (9)	O51^v—Na1—O41—O51	88.1 (2)
Na1—O12—O21—O22	−79.58 (7)	O51^i—Na1—O41—O51^v	−173.89 (7)
Na2^xi—O12—O21—O22	79.85 (7)	O2^ii—Na1—O41—O51^v	7.06 (7)
O22—O12—O21—Na1^xii	77.70 (8)	O2^iii—Na1—O41—O51^v	−85.88 (7)
O11—O12—O21—Na1^xii	77.96 (7)	O22—Na1—O41—O51^v	172.37 (7)
Na1—O12—O21—Na1^xii	−1.88 (6)	O12—Na1—O41—O51^v	−175.24 (7)
Na2^xi—O12—O21—Na1^xii	157.55 (3)	O11^i—Na1—O41—O51^v	104.56 (7)
O22—O12—O21—Na2^xii	−80.26 (8)	O21^i—Na1—O41—O51^v	89.46 (7)
O11—O12—O21—Na2^xii	−80.00 (7)	O31—Na1—O41—O51^v	35.98 (9)
Na1—O12—O21—Na2^xii	−159.84 (2)	O41^i—Na1—O41—O51^v	124.97 (9)
Na2^xi—O12—O21—Na2^xii	−0.41 (5)	O31^iv—Na1—O41—O51^v	−118.26 (9)
O21—O12—O22—O11	0.16 (6)	O51^i—Na1—O41—O31^v	−127.14 (11)
Na1—O12—O22—O11	116.24 (5)	O2^ii—Na1—O41—O31^v	53.81 (6)
Na2^xi—O12—O22—O11	−114.84 (5)	O2^iii—Na1—O41—O31^v	−39.13 (5)
O11—O12—O22—O21	−0.16 (6)	O22—Na1—O41—O31^v	−140.88 (6)
Na1—O12—O22—O21	116.09 (4)	O12—Na1—O41—O31^v	−128.49 (5)
Na2^xi—O12—O22—O21	−115.00 (4)	O11^i—Na1—O41—O31^v	151.31 (6)
O21—O12—O22—Na1	−116.09 (4)	O21^i—Na1—O41—O31^v	136.21 (6)
O11—O12—O22—Na1	−116.24 (5)	O31—Na1—O41—O31^v	82.73 (9)
Na2^xi—O12—O22—Na1	128.91 (2)	O41^i—Na1—O41—O31^v	171.72 (6)
O21—O12—O22—Na2^xi	115.00 (4)	O31^iv—Na1—O41—O31^v	−71.51 (9)
O11—O12—O22—Na2^xi	114.84 (5)	O51^v—Na1—O41—O31^v	46.75 (8)
Na1—O12—O22—Na2^xi	−128.91 (2)	O51^i—Na1—O41—O41^v	−155.64 (11)
O21—O11—O22—O12	−0.26 (10)	O2^ii—Na1—O41—O41^v	25.31 (6)
Na1^xii—O11—O22—O12	−82.30 (7)	O2^iii—Na1—O41—O41^v	−67.63 (6)
Na2^xii—O11—O22—O12	80.73 (8)	O22—Na1—O41—O41^v	−169.39 (6)
O12—O11—O22—O21	0.26 (10)	O12—Na1—O41—O41^v	−157.00 (6)
Na1^xii—O11—O22—O21	−82.03 (7)	O11^i—Na1—O41—O41^v	122.81 (6)
Na2^xii—O11—O22—O21	81.00 (7)	O21^i—Na1—O41—O41^v	107.70 (6)
O21—O11—O22—Na1	80.26 (8)	O31—Na1—O41—O41^v	54.23 (7)
O12—O11—O22—Na1	80.53 (8)	O41^i—Na1—O41—O41^v	143.22 (6)
Na1^xii—O11—O22—Na1	−1.77 (6)	O31^iv—Na1—O41—O41^v	−100.02 (8)
Na2^xii—O11—O22—Na1	161.26 (3)	O51^v—Na1—O41—O41^v	18.25 (7)
O21—O11—O22—Na2^xi	−81.61 (8)	O51^i—Na1—O41—Na1^xii	−50.37 (11)
O12—O11—O22—Na2^xi	−81.34 (7)	O2^ii—Na1—O41—Na1^xii	130.577 (11)
Na1^xii—O11—O22—Na2^xi	−163.64 (2)	O2^iii—Na1—O41—Na1^xii	37.637 (12)
Na2^xii—O11—O22—Na2^xi	−0.61 (6)	O22—Na1—O41—Na1^xii	−64.12 (2)
O11—O21—O22—O12	179.70 (11)	O12—Na1—O41—Na1^xii	−51.726 (16)
Na1^xii—O21—O22—O12	−113.37 (7)	O11^i—Na1—O41—Na1^xii	−131.923 (15)
Na2^xii—O21—O22—O12	110.66 (7)	O21^i—Na1—O41—Na1^xii	−147.03 (3)
O12—O21—O22—O11	−179.70 (11)	O31—Na1—O41—Na1^xii	159.49 (8)
Na1^xii—O21—O22—O11	66.94 (6)	O41^i—Na1—O41—Na1^xii	−111.51 (7)
Na2^xii—O21—O22—O11	−69.04 (6)	O31^iv—Na1—O41—Na1^xii	5.25 (7)
O11—O21—O22—Na1	−111.91 (7)	O51^v—Na1—O41—Na1^xii	123.51 (7)
O12—O21—O22—Na1	68.39 (6)	O31—O41—O51—O31^v	48.6 (2)
Na1^xii—O21—O22—Na1	−44.98 (5)	O51^v—O41—O51—O31^v	20.68 (10)
Na2^xii—O21—O22—Na1	179.05 (3)	O41^v—O41—O51—O31^v	20.68 (10)
O11—O21—O22—Na2^xi	110.09 (7)	Na1—O41—O51—O31^v	−67.1 (3)
O12—O21—O22—Na2^xi	−69.61 (6)	Na1^xii—O41—O51—O31^v	−104.75 (16)
Na1^xii—O21—O22—Na2^xi	177.02 (3)	O51^v—O41—O51—O31	−27.95 (13)
Na2^xii—O21—O22—Na2^xi	41.05 (5)	O31^v—O41—O51—O31	−48.6 (2)
O51^i—Na1—O22—O12	−39.18 (7)	O41^v—O41—O51—O31	−27.95 (13)
O2^ii—Na1—O22—O12	−96.40 (9)	Na1—O41—O51—O31	−115.7 (3)
O2^iii—Na1—O22—O12	58.62 (7)	Na1^xii—O41—O51—O31	−153.38 (10)
O11^i—Na1—O22—O12	−137.32 (8)	O31—O41—O51—O41^v	27.95 (13)
O21^i—Na1—O22—O12	−149.89 (7)	O51^v—O41—O51—O41^v	0
O31—Na1—O22—O12	146.38 (7)	O31^v—O41—O51—O41^v	−20.68 (10)
O41—Na1—O22—O12	136.11 (7)	Na1—O41—O51—O41^v	−87.8 (2)
O41^i—Na1—O22—O12	−56.91 (7)	Na1^xii—O41—O51—O41^v	−125.43 (9)
O31^iv—Na1—O22—O12	−27.95 (7)	O31—O41—O51—O51^v	27.95 (13)
O51^v—Na1—O22—O12	139.69 (7)	O31^v—O41—O51—O51^v	−20.68 (10)
O51^i—Na1—O22—O11	−125.99 (6)	O41^v—O41—O51—O51^v	0
O2^ii—Na1—O22—O11	176.78 (3)	Na1—O41—O51—O51^v	−87.8 (2)
O2^iii—Na1—O22—O11	−28.20 (6)	Na1^xii—O41—O51—O51^v	−125.43 (9)
O12—Na1—O22—O11	−86.81 (9)	O31—O41—O51—Na1^xii	153.38 (10)
O11^i—Na1—O22—O11	135.87 (6)	O51^v—O41—O51—Na1^xii	125.43 (9)
O21^i—Na1—O22—O11	123.30 (6)	O31^v—O41—O51—Na1^xii	104.75 (16)
O31—Na1—O22—O11	59.57 (5)	O41^v—O41—O51—Na1^xii	125.43 (9)
O41—Na1—O22—O11	49.29 (5)	Na1—O41—O51—Na1^xii	37.6 (2)
O41^i—Na1—O22—O11	−143.72 (5)	O31—O41—O51—Na1^v	−18.4 (3)
O31^iv—Na1—O22—O11	−114.76 (5)	O51^v—O41—O51—Na1^v	−46.34 (15)
O51^v—Na1—O22—O11	52.88 (6)	O31^v—O41—O51—Na1^v	−67.02 (18)
O51^i—Na1—O22—O21	−93.96 (6)	O41^v—O41—O51—Na1^v	−46.34 (15)
O2^ii—Na1—O22—O21	−151.19 (5)	Na1—O41—O51—Na1^v	−134.13 (15)
O2^iii—Na1—O22—O21	3.83 (5)	Na1^xii—O41—O51—Na1^v	−171.8 (2)
O12—Na1—O22—O21	−54.79 (7)	O51^v—O31—O51—O41	134.9 (2)
O11^i—Na1—O22—O21	167.89 (6)	O41^v—O31—O51—O41	148.95 (15)
O21^i—Na1—O22—O21	155.32 (6)	O31^v—O31—O51—O41	134.9 (2)
O31—Na1—O22—O21	91.59 (5)	Na1—O31—O51—O41	30.99 (15)
O41—Na1—O22—O21	81.32 (5)	Na1^xiii—O31—O51—O41	−168.86 (13)
O41^i—Na1—O22—O21	−111.70 (5)	O41—O31—O51—O31^v	−134.9 (2)
O31^iv—Na1—O22—O21	−82.74 (5)	O51^v—O31—O51—O31^v	0
O51^v—Na1—O22—O21	84.90 (6)	O41^v—O31—O51—O31^v	14.06 (7)
O51^i—Na1—O22—Na2^xi	33.50 (5)	Na1—O31—O51—O31^v	−103.90 (11)
O2^ii—Na1—O22—Na2^xi	−23.73 (10)	Na1^xiii—O31—O51—O31^v	56.26 (12)
O2^iii—Na1—O22—Na2^xi	131.29 (4)	O41—O31—O51—O41^v	−148.95 (15)
O12—Na1—O22—Na2^xi	72.67 (7)	O51^v—O31—O51—O41^v	−14.06 (7)
O11^i—Na1—O22—Na2^xi	−64.64 (4)	O31^v—O31—O51—O41^v	−14.06 (7)
O21^i—Na1—O22—Na2^xi	−77.21 (4)	Na1—O31—O51—O41^v	−117.96 (6)
O31—Na1—O22—Na2^xi	−140.94 (4)	Na1^xiii—O31—O51—O41^v	42.19 (7)
O41—Na1—O22—Na2^xi	−151.22 (4)	O41—O31—O51—O51^v	−134.9 (2)
O41^i—Na1—O22—Na2^xi	15.76 (4)	O41^v—O31—O51—O51^v	14.06 (7)
O31^iv—Na1—O22—Na2^xi	44.72 (4)	O31^v—O31—O51—O51^v	0
O51^v—Na1—O22—Na2^xi	−147.63 (4)	Na1—O31—O51—O51^v	−103.90 (11)
O51^i—Na1—O31—O41	−75.8 (2)	Na1^xiii—O31—O51—O51^v	56.26 (12)
O2^ii—Na1—O31—O41	152.78 (7)	O41—O31—O51—Na1^xii	−29.66 (11)
O2^iii—Na1—O31—O41	56.71 (7)	O51^v—O31—O51—Na1^xii	105.23 (14)
O22—Na1—O31—O41	−42.82 (8)	O41^v—O31—O51—Na1^xii	119.30 (10)
O12—Na1—O31—O41	−32.57 (8)	O31^v—O31—O51—Na1^xii	105.23 (14)
O11^i—Na1—O31—O41	−109.04 (7)	Na1—O31—O51—Na1^xii	1.34 (11)
O21^i—Na1—O31—O41	−121.62 (8)	Na1^xiii—O31—O51—Na1^xii	161.49 (5)
O41^i—Na1—O31—O41	−129.43 (9)	O41—O31—O51—Na1^v	167.48 (18)
O31^iv—Na1—O31—O41	86.57 (12)	O51^v—O31—O51—Na1^v	−57.63 (10)
O51^v—Na1—O31—O41	114.68 (14)	O41^v—O31—O51—Na1^v	−43.57 (6)
O51^i—Na1—O31—O51^v	169.49 (16)	O31^v—O31—O51—Na1^v	−57.63 (10)
O2^ii—Na1—O31—O51^v	38.10 (11)	Na1—O31—O51—Na1^v	−161.53 (4)
O2^iii—Na1—O31—O51^v	−57.97 (11)	Na1^xiii—O31—O51—Na1^v	−1.37 (10)
O22—Na1—O31—O51^v	−157.51 (11)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O11—H11···O1	0.928 (5)	1.679 (5)	2.6007 (4)	171.5 (5)
O12—H12···O2^xi	0.985 (5)	1.628 (5)	2.6011 (4)	168.8 (5)
O21—H21···O2^xi	0.983 (5)	1.646 (5)	2.6207 (8)	170.6 (5)
O22—H22···O1	0.939 (5)	1.680 (5)	2.6108 (9)	170.6 (5)
O31—H31···O3^vii	0.925 (6)	1.670 (6)	2.5713 (6)	163.8 (5)
O41—H31···O3^vii	0.949 (6)	1.670 (6)	2.5453 (6)	151.7 (5)
O51—H51···O3^vii	1.042 (12)	1.546 (12)	2.5721 (14)	167.1 (11)

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

(m50)

Crystal data

CH3Na2O6	F(000) = 632
Mr = 157.01	Dx = 2.164 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 4174 reflections
a = 6.6871 (2) Å	θ = 1.0–27.5°
b = 15.7473 (6) Å	µ = 0.37 mm^−1
c = 9.1540 (3) Å	T = 223 K
V = 963.95 (6) Å^3	Needle, colourless
Z = 8	0.08 × 0.07 × 0.04 mm

Data collection

KappaCCD diffractometer	1097 independent reflections
Radiation source: Enraf Nonius FR590	885 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.061
ϕ and ω scans with κ offsets	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan R.H. Blessing, Acta Cryst. (1995), A51, 33-38	h = −8→8
Tmin = 0.991, Tmax = 1.013	k = −20→17
7217 measured reflections	l = −11→11

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)] = 0.029	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.075	w = 1/[σ^2(Fo^2) + (0.0428P)^2 + 0.0122P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.024
1097 reflections	Δρmax = 0.35 e Å^−3
133 parameters	Δρmin = −0.27 e Å^−3
8 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0285 (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)
C1	−0.00323 (4)	0.33784 (2)	0.25101 (3)	0.01270 (9)
Na1	0.252019 (17)	0.010841 (9)	0.259377 (12)	0.02086 (4)
Na2	0.244250 (16)	0.249544 (6)	−0.000289 (11)	0.01821 (4)
O1	−0.00742 (3)	0.268156 (14)	0.17749 (2)	0.01698 (6)
O2	0.00348 (3)	0.409614 (14)	0.18393 (2)	0.01711 (6)
O3	−0.00561 (3)	0.334717 (14)	0.39111 (2)	0.01753 (6)
O11	−0.09835 (4)	0.137977 (16)	0.33923 (3)	0.02185 (7)	0.8787 (3)
O12	0.09228 (4)	0.114145 (16)	0.41051 (3)	0.02105 (7)	0.8787 (3)
O21	−0.1010 (3)	0.11381 (11)	0.41150 (19)	0.0227 (4)*	0.1213 (3)
O22	0.0924 (3)	0.13885 (12)	0.3413 (2)	0.0238 (4)*	0.1213 (3)
O31	0.09040 (8)	0.02525 (3)	0.01711 (5)	0.01996 (14)	0.4534 (5)
O41	0.02391 (9)	0.03419 (3)	0.05258 (6)	0.03215 (18)	0.4616 (5)
O51	−0.1017 (2)	0.01720 (15)	0.0111 (3)	0.0723 (13)	0.1038 (6)
H11	−0.0532 (7)	0.1815 (3)	0.2788 (5)	0.0401 (12)*	0.8787 (3)
H12	0.0488 (6)	0.1027 (3)	0.5020 (5)	0.0350 (12)*	0.8787 (3)
H21	−0.0532 (7)	0.1027 (3)	0.5020 (5)	0.0350 (12)*	0.1213 (3)
H22	0.0488 (6)	0.1815 (3)	0.2788 (5)	0.0401 (12)*	0.1213 (3)
H31	0.0332 (6)	0.0791 (2)	−0.0233 (4)	0.0413 (13)*	0.916 (6)
H51	−0.0785 (7)	0.07852 (18)	0.0322 (13)	0.063 (17)*	0.084 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.00969 (15)	0.01478 (16)	0.01363 (15)	0.00028 (11)	−0.00009 (10)	−0.00055 (11)
Na1	0.01901 (8)	0.01684 (7)	0.02672 (7)	0.00013 (5)	0.00282 (5)	−0.00047 (5)
Na2	0.01573 (8)	0.02125 (7)	0.01765 (7)	−0.00038 (5)	0.00061 (5)	−0.00274 (5)
O1	0.02127 (12)	0.01473 (11)	0.01494 (11)	−0.00087 (9)	0.00037 (8)	−0.00185 (8)
O2	0.02219 (12)	0.01382 (11)	0.01533 (11)	−0.00002 (8)	0.00062 (8)	0.00145 (8)
O3	0.02343 (12)	0.01626 (11)	0.01290 (11)	−0.00054 (9)	−0.00012 (9)	−0.00016 (9)
O11	0.02303 (14)	0.02121 (13)	0.02130 (12)	−0.00344 (11)	−0.00625 (11)	0.00341 (10)
O12	0.02283 (13)	0.02454 (12)	0.01579 (11)	0.00614 (11)	0.00037 (11)	0.00196 (10)
O31	0.0224 (3)	0.0199 (2)	0.0175 (2)	−0.0020 (2)	−0.0063 (2)	−0.00209 (19)
O41	0.0657 (4)	0.0128 (2)	0.0180 (3)	−0.0023 (3)	−0.0059 (2)	−0.0002 (2)
O51	0.0302 (18)	0.157 (3)	0.0295 (14)	0.013 (2)	0.0031 (12)	−0.0281 (18)

Geometric parameters (Å, º)

C1—O3	1.2836 (4)	O11—H22	1.321 (4)
C1—O2	1.2870 (4)	O12—O22	0.7431 (18)
C1—O1	1.2876 (4)	O12—O21	1.2923 (17)
Na1—O51^i	2.319 (2)	O12—Na2^xi	2.5114 (3)
Na1—O2^ii	2.3856 (3)	O12—H12	0.905 (4)
Na1—O12	2.3877 (3)	O12—H21	1.297 (5)
Na1—O2^iii	2.3936 (3)	O21—O22	1.497 (2)
Na1—O22	2.4011 (18)	O21—Na1^xii	2.4582 (18)
Na1—O11^i	2.4133 (3)	O21—Na2^xii	2.5102 (18)
Na1—O21^i	2.4581 (18)	O21—H12	1.312 (5)
Na1—O41	2.4588 (6)	O21—H21	0.905 (5)
Na1—O31	2.4775 (5)	O22—Na2^xi	2.4942 (18)
Na1—O41^i	2.5306 (6)	O22—H11	1.314 (5)
Na1—O31^iv	2.6457 (5)	O22—H22	0.929 (5)
Na1—O51^v	2.709 (2)	O31—O41	0.5682 (8)
Na2—O1^vi	2.3380 (2)	O31—O51^v	0.721 (2)
Na2—O3^vii	2.3538 (2)	O31—O51	1.2921 (17)
Na2—O1	2.3594 (2)	O31—O41^v	1.3665 (7)
Na2—O3^i	2.3655 (2)	O31—O31^v	1.4807 (10)
Na2—O22^vii	2.4942 (18)	O31—Na1^xiii	2.6457 (5)
Na2—O21^i	2.5102 (18)	O31—H31	1.001 (3)
Na2—O12^vii	2.5114 (3)	O31—H51	1.413 (4)
Na2—O11^i	2.5235 (3)	O41—O51	0.9597 (19)
Na2—Na2^vi	3.3436 (1)	O41—O51^v	1.125 (2)
Na2—Na2^viii	3.3436	O41—O31^v	1.3665 (7)
O1—Na2^viii	2.3380 (2)	O41—O41^v	1.4792 (11)
O2—Na1^ix	2.3856 (3)	O41—Na1^xii	2.5306 (6)
O2—Na1^x	2.3936 (3)	O41—H31	0.993 (3)
O3—Na2^xi	2.3538 (2)	O41—H51	0.995 (4)
O3—Na2^xii	2.3655 (2)	O51—O31^v	0.721 (2)
O11—O21	0.7634 (18)	O51—O41^v	1.125 (2)
O11—O22	1.2760 (18)	O51—O51^v	1.478 (3)
O11—O12	1.4804 (4)	O51—Na1^xii	2.319 (2)
O11—Na1^xii	2.4133 (3)	O51—Na1^v	2.709 (2)
O11—Na2^xii	2.5235 (3)	O51—H31	1.365 (4)
O11—H11	0.931 (5)	O51—H51	0.997 (4)
O3—C1—O2	120.72 (3)	Na2^xi—O12—H12	90.0 (3)
O3—C1—O1	119.29 (3)	O22—O12—H21	128.6 (2)
O2—C1—O1	119.99 (3)	O21—O12—H21	40.9 (2)
O51^i—Na1—O2^ii	90.12 (5)	O11—O12—H21	71.0 (2)
O51^i—Na1—O12	68.56 (5)	Na1—O12—H21	127.96 (18)
O2^ii—Na1—O12	158.368 (9)	Na2^xi—O12—H21	102.28 (19)
O51^i—Na1—O2^iii	97.67 (5)	H12—O12—H21	29.9 (3)
O2^ii—Na1—O2^iii	96.142 (10)	O11—O21—O12	88.22 (15)
O12—Na1—O2^iii	90.503 (9)	O11—O21—O22	58.47 (13)
O51^i—Na1—O22	82.42 (7)	O12—O21—O22	29.76 (8)
O2^ii—Na1—O22	162.95 (4)	O11—O21—Na1^xii	77.68 (13)
O12—Na1—O22	17.85 (4)	O12—O21—Na1^xii	113.46 (10)
O2^iii—Na1—O22	100.03 (4)	O22—O21—Na1^xii	104.26 (11)
O51^i—Na1—O11^i	97.36 (5)	O11—O21—Na2^xii	82.27 (14)
O2^ii—Na1—O11^i	99.316 (9)	O12—O21—Na2^xii	114.28 (10)
O12—Na1—O11^i	80.619 (10)	O22—O21—Na2^xii	105.71 (11)
O2^iii—Na1—O11^i	158.357 (10)	Na1^xii—O21—Na2^xii	127.07 (7)
O22—Na1—O11^i	66.72 (4)	O11—O21—H12	126.6 (3)
O51^i—Na1—O21^i	112.28 (7)	O12—O21—H12	40.67 (19)
O2^ii—Na1—O21^i	88.99 (4)	O22—O21—H12	69.3 (2)
O12—Na1—O21^i	95.64 (4)	Na1^xii—O21—H12	128.3 (2)
O2^iii—Na1—O21^i	149.62 (4)	Na2^xii—O21—H12	103.0 (2)
O22—Na1—O21^i	79.80 (6)	O11—O21—H21	151.9 (4)
O11^i—Na1—O21^i	18.00 (4)	O12—O21—H21	69.8 (3)
O51^i—Na1—O41	162.27 (5)	O22—O21—H21	98.0 (3)
O2^ii—Na1—O41	107.590 (14)	Na1^xii—O21—H21	126.6 (3)
O12—Na1—O41	93.824 (15)	Na2^xii—O21—H21	90.8 (3)
O2^iii—Na1—O41	79.845 (14)	H12—O21—H21	29.1 (3)
O22—Na1—O41	80.76 (4)	O12—O22—O11	90.34 (16)
O11^i—Na1—O41	81.095 (15)	O12—O22—O21	59.69 (14)
O21^i—Na1—O41	70.10 (4)	O11—O22—O21	30.66 (8)
O51^i—Na1—O31	172.20 (6)	O12—O22—Na1	80.05 (14)
O2^ii—Na1—O31	95.800 (13)	O11—O22—Na1	115.50 (11)
O12—Na1—O31	105.134 (14)	O21—O22—Na1	107.27 (12)
O2^iii—Na1—O31	86.774 (13)	O12—O22—Na2^xi	82.78 (14)
O22—Na1—O31	90.51 (4)	O11—O22—Na2^xi	115.05 (11)
O11^i—Na1—O31	76.705 (13)	O21—O22—Na2^xi	106.74 (11)
O21^i—Na1—O31	62.90 (4)	Na1—O22—Na2^xi	126.32 (7)
O41—Na1—O31	13.213 (18)	O12—O22—H11	129.6 (3)
O51^i—Na1—O41^i	22.28 (5)	O11—O22—H11	42.1 (2)
O2^ii—Na1—O41^i	78.556 (14)	O21—O22—H11	71.4 (2)
O12—Na1—O41^i	80.114 (14)	Na1—O22—H11	128.5 (2)
O2^iii—Na1—O41^i	117.522 (14)	Na2^xi—O22—H11	101.2 (2)
O22—Na1—O41^i	89.13 (4)	O12—O22—H22	154.5 (4)
O11^i—Na1—O41^i	80.563 (14)	O11—O22—H22	71.6 (3)
O21^i—Na1—O41^i	92.85 (4)	O21—O22—H22	100.6 (3)
O41—Na1—O41^i	161.39 (2)	Na1—O22—H22	123.6 (3)
O31—Na1—O41^i	155.370 (18)	Na2^xi—O22—H22	88.7 (3)
O51^i—Na1—O31^iv	14.91 (6)	H11—O22—H22	29.5 (3)
O2^ii—Na1—O31^iv	80.888 (12)	O41—O31—O51^v	121.11 (18)
O12—Na1—O31^iv	78.923 (13)	O41—O31—O51	43.15 (13)
O2^iii—Na1—O31^iv	87.012 (13)	O51^v—O31—O51	89.90 (16)
O22—Na1—O31^iv	94.51 (4)	O41—O31—O41^v	89.92 (8)
O11^i—Na1—O31^iv	110.282 (13)	O51^v—O31—O41^v	41.92 (14)
O21^i—Na1—O31^iv	123.36 (4)	O51—O31—O41^v	49.98 (11)
O41—Na1—O31^iv	164.968 (18)	O41—O31—O31^v	67.35 (8)
O31—Na1—O31^iv	172.605 (6)	O51^v—O31—O31^v	60.76 (13)
O41^i—Na1—O31^iv	30.510 (16)	O51—O31—O31^v	29.13 (10)
O51^i—Na1—O51^v	172.525 (13)	O41^v—O31—O31^v	22.57 (3)
O2^ii—Na1—O51^v	83.15 (4)	O41—O31—Na1	81.52 (7)
O12—Na1—O51^v	118.34 (4)	O51^v—O31—Na1	100.98 (19)
O2^iii—Na1—O51^v	79.91 (4)	O51—O31—Na1	117.55 (11)
O22—Na1—O51^v	104.93 (6)	O41^v—O31—Na1	126.81 (3)
O11^i—Na1—O51^v	86.97 (5)	O31^v—O31—Na1	119.76 (4)
O21^i—Na1—O51^v	70.99 (6)	O41—O31—Na1^xiii	150.97 (8)
O41—Na1—O51^v	24.54 (4)	O51^v—O31—Na1^xiii	55.87 (19)
O31—Na1—O51^v	15.14 (5)	O51—O31—Na1^xiii	109.71 (11)
O41^i—Na1—O51^v	155.80 (4)	O41^v—O31—Na1^xiii	70.08 (3)
O31^iv—Na1—O51^v	158.12 (5)	O31^v—O31—Na1^xiii	91.21 (4)
O1^vi—Na2—O3^vii	98.276 (8)	Na1—O31—Na1^xiii	127.21 (2)
O1^vi—Na2—O1	179.593 (7)	O41—O31—H31	72.7 (2)
O3^vii—Na2—O1	81.663 (8)	O51^v—O31—H31	133.9 (3)
O1^vi—Na2—O3^i	81.864 (8)	O51—O31—H31	71.8 (2)
O3^vii—Na2—O3^i	179.756 (8)	O41^v—O31—H31	101.2 (2)
O1—Na2—O3^i	98.196 (8)	O31^v—O31—H31	93.7 (2)
O1^vi—Na2—O22^vii	88.27 (4)	Na1—O31—H31	125.1 (2)
O3^vii—Na2—O22^vii	82.11 (4)	Na1^xiii—O31—H31	90.3 (2)
O1—Na2—O22^vii	91.32 (4)	O41—O31—H51	34.1 (4)
O3^i—Na2—O22^vii	97.69 (4)	O51^v—O31—H51	132.0 (3)
O1^vi—Na2—O21^i	80.23 (4)	O51—O31—H51	42.94 (19)
O3^vii—Na2—O21^i	87.10 (4)	O41^v—O31—H51	90.3 (3)
O1—Na2—O21^i	100.17 (4)	O31^v—O31—H51	71.76 (19)
O3^i—Na2—O21^i	93.12 (4)	Na1—O31—H51	108.4 (5)
O22^vii—Na2—O21^i	162.95 (6)	Na1^xiii—O31—H51	122.2 (5)
O1^vi—Na2—O12^vii	99.423 (9)	H31—O31—H51	39.5 (4)
O3^vii—Na2—O12^vii	93.283 (9)	O31—O41—O51	112.97 (16)
O1—Na2—O12^vii	80.181 (8)	O31—O41—O51^v	33.27 (12)
O3^i—Na2—O12^vii	86.496 (9)	O51—O41—O51^v	89.97 (14)
O22^vii—Na2—O12^vii	17.07 (4)	O31—O41—O31^v	90.08 (8)
O21^i—Na2—O12^vii	179.52 (4)	O51—O41—O31^v	30.12 (13)
O1^vi—Na2—O11^i	91.495 (9)	O51^v—O41—O31^v	61.57 (10)
O3^vii—Na2—O11^i	98.647 (9)	O31—O41—O41^v	67.49 (7)
O1—Na2—O11^i	88.913 (9)	O51—O41—O41^v	49.52 (13)
O3^i—Na2—O11^i	81.546 (9)	O51^v—O41—O41^v	40.45 (10)
O22^vii—Na2—O11^i	179.23 (4)	O31^v—O41—O41^v	22.59 (3)
O21^i—Na2—O11^i	17.44 (4)	O31—O41—Na1	85.26 (8)
O12^vii—Na2—O11^i	162.515 (9)	O51—O41—Na1	143.67 (15)
O1^vi—Na2—Na2^vi	44.876 (6)	O51^v—O41—Na1	90.27 (12)
O3^vii—Na2—Na2^vi	135.472 (7)	O31^v—O41—Na1	127.16 (4)
O1—Na2—Na2^vi	135.371 (7)	O41^v—O41—Na1	121.76 (5)
O3^i—Na2—Na2^vi	44.747 (6)	O31—O41—Na1^xii	156.19 (8)
O22^vii—Na2—Na2^vi	113.89 (4)	O51—O41—Na1^xii	66.39 (15)
O21^i—Na2—Na2^vi	65.84 (4)	O51^v—O41—Na1^xii	125.48 (12)
O12^vii—Na2—Na2^vi	113.671 (8)	O31^v—O41—Na1^xii	79.41 (3)
O11^i—Na2—Na2^vi	65.479 (7)	O41^v—O41—Na1^xii	100.46 (5)
O1^vi—Na2—Na2^viii	135.386 (8)	Na1—O41—Na1^xii	84.278 (17)
O3^vii—Na2—Na2^viii	45.030 (6)	O31—O41—H31	74.2 (2)
O1—Na2—Na2^viii	44.363 (6)	O51—O41—H31	88.7 (3)
O3^i—Na2—Na2^viii	134.750 (7)	O51^v—O41—H31	97.0 (2)
O22^vii—Na2—Na2^viii	65.85 (4)	O31^v—O41—H31	101.4 (2)
O21^i—Na2—Na2^viii	114.55 (4)	O41^v—O41—H31	94.4 (2)
O12^vii—Na2—Na2^viii	65.934 (7)	Na1—O41—H31	127.3 (2)
O11^i—Na2—Na2^viii	114.781 (8)	Na1^xii—O41—H31	128.6 (2)
Na2^vi—Na2—Na2^viii	179.476 (7)	O31—O41—H51	127.2 (6)
C1—O1—Na2^viii	118.664 (18)	O51—O41—H51	61.3 (3)
C1—O1—Na2	116.797 (17)	O51^v—O41—H51	136.5 (7)
Na2^viii—O1—Na2	90.761 (8)	O31^v—O41—H51	90.5 (4)
C1—O2—Na1^ix	118.198 (18)	O41^v—O41—H51	103.9 (5)
C1—O2—Na1^x	117.162 (17)	Na1—O41—H51	132.5 (6)
Na1^ix—O2—Na1^x	88.937 (9)	Na1^xii—O41—H51	74.7 (6)
C1—O3—Na2^xi	115.774 (18)	H31—O41—H51	54.0 (6)
C1—O3—Na2^xii	116.915 (18)	O31^v—O51—O41	108.0 (2)
Na2^xi—O3—Na2^xii	90.222 (8)	O31^v—O51—O41^v	25.62 (9)
O21—O11—O22	90.86 (15)	O41—O51—O41^v	90.03 (14)
O21—O11—O12	60.75 (13)	O31^v—O51—O31	90.10 (16)
O22—O11—O12	30.13 (8)	O41—O51—O31	23.89 (6)
O21—O11—Na1^xii	84.32 (13)	O41^v—O51—O31	68.45 (10)
O22—O11—Na1^xii	115.41 (8)	O31^v—O51—O51^v	60.92 (17)
O12—O11—Na1^xii	108.153 (16)	O41—O51—O51^v	49.55 (11)
O21—O11—Na2^xii	80.29 (13)	O41^v—O51—O51^v	40.48 (12)
O22—O11—Na2^xii	113.62 (8)	O31—O51—O51^v	29.18 (9)
O12—O11—Na2^xii	106.151 (16)	O31^v—O51—Na1^xii	109.2 (2)
Na1^xii—O11—Na2^xii	128.547 (12)	O41—O51—Na1^xii	91.33 (17)
O21—O11—H11	152.8 (3)	O41^v—O51—Na1^xii	129.31 (17)
O22—O11—H11	71.1 (3)	O31—O51—Na1^xii	112.66 (14)
O12—O11—H11	99.7 (3)	O51^v—O51—Na1^xii	119.8 (2)
Na1^xii—O11—H11	121.5 (3)	O31^v—O51—Na1^v	63.88 (18)
Na2^xii—O11—H11	88.3 (3)	O41—O51—Na1^v	137.01 (18)
O21—O11—H22	129.7 (2)	O41^v—O51—Na1^v	65.19 (12)
O22—O11—H22	41.9 (2)	O31—O51—Na1^v	115.06 (14)
O12—O11—H22	70.99 (19)	O51^v—O51—Na1^v	98.9 (2)
Na1^xii—O11—H22	125.64 (19)	Na1^xii—O51—Na1^v	131.64 (7)
Na2^xii—O11—H22	101.2 (2)	O31^v—O51—H31	120.7 (3)
H11—O11—H22	29.3 (3)	O41—O51—H31	46.66 (18)
O22—O12—O21	90.54 (16)	O41^v—O51—H31	95.1 (2)
O22—O12—O11	59.53 (14)	O31—O51—H31	44.16 (17)
O21—O12—O11	31.03 (8)	O51^v—O51—H31	67.8 (2)
O22—O12—Na1	82.10 (14)	Na1^xii—O51—H31	121.2 (2)
O21—O12—Na1	116.65 (8)	Na1^v—O51—H31	98.67 (19)
O11—O12—Na1	107.613 (16)	O31^v—O51—H51	162.1 (5)
O22—O12—Na2^xi	80.15 (14)	O41—O51—H51	61.1 (4)
O21—O12—Na2^xi	113.95 (8)	O41^v—O51—H51	136.4 (5)
O11—O12—Na2^xi	105.966 (16)	O31—O51—H51	75.0 (3)
Na1—O12—Na2^xi	126.135 (12)	O51^v—O51—H51	103.8 (3)
O22—O12—H12	153.4 (3)	Na1^xii—O51—H51	86.2 (7)
O21—O12—H12	70.8 (3)	Na1^v—O51—H51	113.1 (7)
O11—O12—H12	100.5 (3)	H31—O51—H51	41.4 (5)
Na1—O12—H12	122.9 (3)
O3—C1—O1—Na2^viii	125.57 (2)	O22—Na1—O31—O51^v	−162.40 (16)
O2—C1—O1—Na2^viii	−54.50 (3)	O11^i—Na1—O31—O51^v	131.69 (15)
O3—C1—O1—Na2	−127.39 (2)	O21^i—Na1—O31—O51^v	119.34 (16)
O2—C1—O1—Na2	52.54 (3)	O41—Na1—O31—O51^v	−120.21 (18)
O1^vi—Na2—O1—C1	−70.8 (12)	O41^i—Na1—O31—O51^v	108.57 (16)
O3^vii—Na2—O1—C1	−152.31 (2)	O31^iv—Na1—O31—O51^v	−29.53 (18)
O3^i—Na2—O1—C1	27.49 (2)	O51^i—Na1—O31—O51	−91.7 (3)
O22^vii—Na2—O1—C1	−70.47 (5)	O2^ii—Na1—O31—O51	129.15 (12)
O21^i—Na2—O1—C1	122.18 (4)	O12—Na1—O31—O51	−56.35 (12)
O12^vii—Na2—O1—C1	−57.48 (2)	O2^iii—Na1—O31—O51	33.30 (12)
O11^i—Na2—O1—C1	108.79 (2)	O22—Na1—O31—O51	−66.72 (13)
Na2^vi—Na2—O1—C1	56.39 (2)	O11^i—Na1—O31—O51	−132.62 (12)
Na2^viii—Na2—O1—C1	−122.97 (2)	O21^i—Na1—O31—O51	−144.97 (13)
O1^vi—Na2—O1—Na2^viii	52.1 (12)	O41—Na1—O31—O51	−24.53 (13)
O3^vii—Na2—O1—Na2^viii	−29.339 (7)	O41^i—Na1—O31—O51	−155.74 (12)
O3^i—Na2—O1—Na2^viii	150.460 (9)	O31^iv—Na1—O31—O51	66.16 (15)
O22^vii—Na2—O1—Na2^viii	52.49 (4)	O51^v—Na1—O31—O51	95.69 (17)
O21^i—Na2—O1—Na2^viii	−114.85 (4)	O51^i—Na1—O31—O41^v	−150.6 (3)
O12^vii—Na2—O1—Na2^viii	65.485 (8)	O2^ii—Na1—O31—O41^v	70.19 (5)
O11^i—Na2—O1—Na2^viii	−128.242 (9)	O12—Na1—O31—O41^v	−115.32 (5)
Na2^vi—Na2—O1—Na2^viii	179.355 (10)	O2^iii—Na1—O31—O41^v	−25.67 (5)
O3—C1—O2—Na1^ix	49.06 (3)	O22—Na1—O31—O41^v	−125.68 (6)
O1—C1—O2—Na1^ix	−130.87 (2)	O11^i—Na1—O31—O41^v	168.42 (5)
O3—C1—O2—Na1^x	−55.51 (3)	O21^i—Na1—O31—O41^v	156.06 (7)
O1—C1—O2—Na1^x	124.56 (2)	O41—Na1—O31—O41^v	−83.49 (9)
O2—C1—O3—Na2^xi	−125.51 (2)	O41^i—Na1—O31—O41^v	145.29 (4)
O1—C1—O3—Na2^xi	54.42 (3)	O31^iv—Na1—O31—O41^v	7.20 (10)
O2—C1—O3—Na2^xii	130.01 (2)	O51^v—Na1—O31—O41^v	36.72 (15)
O1—C1—O3—Na2^xii	−50.06 (3)	O51^i—Na1—O31—O31^v	−124.9 (3)
O21—O11—O12—O22	−178.1 (2)	O2^ii—Na1—O31—O31^v	95.93 (5)
Na1^xii—O11—O12—O22	109.56 (17)	O12—Na1—O31—O31^v	−89.57 (5)
Na2^xii—O11—O12—O22	−109.39 (17)	O2^iii—Na1—O31—O31^v	0.08 (5)
O22—O11—O12—O21	178.1 (2)	O22—Na1—O31—O31^v	−99.93 (7)
Na1^xii—O11—O12—O21	−72.36 (15)	O11^i—Na1—O31—O31^v	−165.84 (5)
Na2^xii—O11—O12—O21	68.69 (15)	O21^i—Na1—O31—O31^v	−178.19 (7)
O21—O11—O12—Na1	112.67 (15)	O41—Na1—O31—O31^v	−57.74 (7)
O22—O11—O12—Na1	−69.26 (17)	O41^i—Na1—O31—O31^v	171.04 (4)
Na1^xii—O11—O12—Na1	40.303 (17)	O31^iv—Na1—O31—O31^v	32.94 (11)
Na2^xii—O11—O12—Na1	−178.646 (9)	O51^v—Na1—O31—O31^v	62.47 (16)
O21—O11—O12—Na2^xi	−110.08 (15)	O51^i—Na1—O31—Na1^xiii	117.4 (3)
O22—O11—O12—Na2^xi	67.99 (17)	O2^ii—Na1—O31—Na1^xiii	−21.77 (2)
Na1^xii—O11—O12—Na2^xi	177.554 (9)	O12—Na1—O31—Na1^xiii	152.73 (2)
Na2^xii—O11—O12—Na2^xi	−41.395 (16)	O2^iii—Na1—O31—Na1^xiii	−117.62 (2)
O51^i—Na1—O12—O22	139.23 (15)	O22—Na1—O31—Na1^xiii	142.37 (5)
O2^ii—Na1—O12—O22	129.07 (14)	O11^i—Na1—O31—Na1^xiii	76.47 (2)
O2^iii—Na1—O12—O22	−122.73 (14)	O21^i—Na1—O31—Na1^xiii	64.11 (5)
O11^i—Na1—O12—O22	37.43 (14)	O41—Na1—O31—Na1^xiii	−175.44 (9)
O21^i—Na1—O12—O22	27.47 (14)	O41^i—Na1—O31—Na1^xiii	53.34 (5)
O41—Na1—O12—O22	−42.88 (14)	O31^iv—Na1—O31—Na1^xiii	−84.75 (8)
O31—Na1—O12—O22	−35.94 (14)	O51^v—Na1—O31—Na1^xiii	−55.23 (15)
O41^i—Na1—O12—O22	119.39 (14)	O51^v—O31—O41—O51	−49.7 (4)
O31^iv—Na1—O12—O22	150.41 (14)	O41^v—O31—O41—O51	−20.15 (16)
O51^v—Na1—O12—O22	−43.94 (15)	O31^v—O31—O41—O51	−20.15 (16)
O51^i—Na1—O12—O21	−134.15 (10)	Na1—O31—O41—O51	−147.44 (17)
O2^ii—Na1—O12—O21	−144.31 (9)	Na1^xiii—O31—O41—O51	25.1 (3)
O2^iii—Na1—O12—O21	−36.11 (9)	O51—O31—O41—O51^v	49.7 (4)
O22—Na1—O12—O21	86.62 (16)	O41^v—O31—O41—O51^v	29.5 (2)
O11^i—Na1—O12—O21	124.05 (9)	O31^v—O31—O41—O51^v	29.5 (2)
O21^i—Na1—O12—O21	114.09 (8)	Na1—O31—O41—O51^v	−97.8 (2)
O41—Na1—O12—O21	43.74 (9)	Na1^xiii—O31—O41—O51^v	74.8 (3)
O31—Na1—O12—O21	50.68 (9)	O51^v—O31—O41—O31^v	−29.5 (2)
O41^i—Na1—O12—O21	−153.99 (9)	O51—O31—O41—O31^v	20.15 (16)
O31^iv—Na1—O12—O21	−122.97 (9)	O41^v—O31—O41—O31^v	0
O51^v—Na1—O12—O21	42.68 (10)	Na1—O31—O41—O31^v	−127.30 (4)
O51^i—Na1—O12—O11	−166.31 (6)	Na1^xiii—O31—O41—O31^v	45.21 (15)
O2^ii—Na1—O12—O11	−176.47 (2)	O51^v—O31—O41—O41^v	−29.5 (2)
O2^iii—Na1—O12—O11	−68.266 (17)	O51—O31—O41—O41^v	20.15 (16)
O22—Na1—O12—O11	54.47 (14)	O31^v—O31—O41—O41^v	0
O11^i—Na1—O12—O11	91.901 (15)	Na1—O31—O41—O41^v	−127.30 (3)
O21^i—Na1—O12—O11	81.94 (4)	Na1^xiii—O31—O41—O41^v	45.21 (15)
O41—Na1—O12—O11	11.59 (2)	O51^v—O31—O41—Na1	97.8 (2)
O31—Na1—O12—O11	18.53 (2)	O51—O31—O41—Na1	147.44 (17)
O41^i—Na1—O12—O11	173.86 (2)	O41^v—O31—O41—Na1	127.30 (3)
O31^iv—Na1—O12—O11	−155.12 (2)	O31^v—O31—O41—Na1	127.30 (4)
O51^v—Na1—O12—O11	10.53 (5)	Na1^xiii—O31—O41—Na1	172.51 (15)
O51^i—Na1—O12—Na2^xi	67.60 (6)	O51^v—O31—O41—Na1^xii	33.6 (3)
O2^ii—Na1—O12—Na2^xi	57.44 (3)	O51—O31—O41—Na1^xii	83.3 (3)
O2^iii—Na1—O12—Na2^xi	165.639 (12)	O41^v—O31—O41—Na1^xii	63.12 (19)
O22—Na1—O12—Na2^xi	−71.63 (14)	O31^v—O31—O41—Na1^xii	63.12 (19)
O11^i—Na1—O12—Na2^xi	−34.194 (13)	Na1—O31—O41—Na1^xii	−64.18 (19)
O21^i—Na1—O12—Na2^xi	−44.15 (4)	Na1^xiii—O31—O41—Na1^xii	108.3 (2)
O41—Na1—O12—Na2^xi	−114.506 (17)	O51^i—Na1—O41—O31	155.76 (18)
O31—Na1—O12—Na2^xi	−107.567 (17)	O2^ii—Na1—O41—O31	−27.57 (8)
O41^i—Na1—O12—Na2^xi	47.764 (17)	O12—Na1—O41—O31	149.33 (7)
O31^iv—Na1—O12—Na2^xi	78.782 (16)	O2^iii—Na1—O41—O31	−120.85 (7)
O51^v—Na1—O12—Na2^xi	−115.57 (5)	O22—Na1—O41—O31	137.12 (9)
O22—O11—O21—O12	−0.97 (11)	O11^i—Na1—O41—O31	69.45 (7)
Na1^xii—O11—O21—O12	114.49 (8)	O21^i—Na1—O41—O31	54.71 (8)
Na2^xii—O11—O21—O12	−114.79 (9)	O41^i—Na1—O41—O31	79.25 (10)
O12—O11—O21—O22	0.97 (11)	O31^iv—Na1—O41—O31	−150.25 (4)
Na1^xii—O11—O21—O22	115.46 (8)	O51^v—Na1—O41—O31	−32.93 (12)
Na2^xii—O11—O21—O22	−113.82 (9)	O51^i—Na1—O41—O51	−80.99 (18)
O22—O11—O21—Na1^xii	−115.46 (8)	O2^ii—Na1—O41—O51	95.7 (2)
O12—O11—O21—Na1^xii	−114.49 (8)	O12—Na1—O41—O51	−87.4 (2)
Na2^xii—O11—O21—Na1^xii	130.72 (3)	O2^iii—Na1—O41—O51	2.4 (2)
O22—O11—O21—Na2^xii	113.82 (9)	O22—Na1—O41—O51	−99.6 (2)
O12—O11—O21—Na2^xii	114.79 (9)	O11^i—Na1—O41—O51	−167.3 (2)
Na1^xii—O11—O21—Na2^xii	−130.72 (3)	O21^i—Na1—O41—O51	178.0 (2)
O22—O12—O21—O11	1.7 (2)	O31—Na1—O41—O51	123.2 (3)
Na1—O12—O21—O11	−79.77 (15)	O41^i—Na1—O41—O51	−157.5 (2)
Na2^xi—O12—O21—O11	81.12 (14)	O31^iv—Na1—O41—O51	−27.0 (3)
O11—O12—O21—O22	−1.7 (2)	O51^v—Na1—O41—O51	90.3 (2)
Na1—O12—O21—O22	−81.42 (15)	O51^i—Na1—O41—O51^v	−171.31 (13)
Na2^xi—O12—O21—O22	79.46 (15)	O2^ii—Na1—O41—O51^v	5.36 (11)
O22—O12—O21—Na1^xii	77.40 (16)	O12—Na1—O41—O51^v	−177.75 (11)
O11—O12—O21—Na1^xii	75.74 (14)	O2^iii—Na1—O41—O51^v	−87.92 (11)
Na1—O12—O21—Na1^xii	−4.02 (12)	O22—Na1—O41—O51^v	170.05 (12)
Na2^xi—O12—O21—Na1^xii	156.86 (5)	O11^i—Na1—O41—O51^v	102.38 (11)
O22—O12—O21—Na2^xii	−79.04 (16)	O21^i—Na1—O41—O51^v	87.63 (12)
O11—O12—O21—Na2^xii	−80.70 (15)	O31—Na1—O41—O51^v	32.93 (12)
Na1—O12—O21—Na2^xii	−160.46 (4)	O41^i—Na1—O41—O51^v	112.17 (13)
Na2^xi—O12—O21—Na2^xii	0.42 (11)	O31^iv—Na1—O41—O51^v	−117.32 (13)
O21—O12—O22—O11	−0.99 (12)	O51^i—Na1—O41—O31^v	−117.73 (18)
Na1—O12—O22—O11	115.86 (9)	O2^ii—Na1—O41—O31^v	58.94 (5)
Na2^xi—O12—O22—O11	−115.22 (10)	O12—Na1—O41—O31^v	−124.17 (5)
O11—O12—O22—O21	0.99 (12)	O2^iii—Na1—O41—O31^v	−34.34 (5)
Na1—O12—O22—O21	116.85 (8)	O22—Na1—O41—O31^v	−136.37 (7)
Na2^xi—O12—O22—O21	−114.22 (8)	O11^i—Na1—O41—O31^v	155.96 (5)
O21—O12—O22—Na1	−116.85 (8)	O21^i—Na1—O41—O31^v	141.21 (7)
O11—O12—O22—Na1	−115.86 (9)	O31—Na1—O41—O31^v	86.50 (9)
Na2^xi—O12—O22—Na1	128.93 (4)	O41^i—Na1—O41—O31^v	165.75 (5)
O21—O12—O22—Na2^xi	114.22 (8)	O31^iv—Na1—O41—O31^v	−63.74 (9)
O11—O12—O22—Na2^xi	115.22 (10)	O51^v—Na1—O41—O31^v	53.58 (11)
Na1—O12—O22—Na2^xi	−128.93 (4)	O51^i—Na1—O41—O41^v	−144.44 (18)
O21—O11—O22—O12	1.7 (2)	O2^ii—Na1—O41—O41^v	32.23 (7)
Na1^xii—O11—O22—O12	−82.44 (15)	O12—Na1—O41—O41^v	−150.87 (6)
Na2^xii—O11—O22—O12	81.45 (15)	O2^iii—Na1—O41—O41^v	−61.05 (6)
O12—O11—O22—O21	−1.7 (2)	O22—Na1—O41—O41^v	−163.08 (8)
Na1^xii—O11—O22—O21	−84.12 (14)	O11^i—Na1—O41—O41^v	129.25 (6)
Na2^xii—O11—O22—O21	79.77 (14)	O21^i—Na1—O41—O41^v	114.51 (8)
O21—O11—O22—Na1	80.81 (16)	O31—Na1—O41—O41^v	59.80 (8)
O12—O11—O22—Na1	79.13 (15)	O41^i—Na1—O41—O41^v	139.05 (6)
Na1^xii—O11—O22—Na1	−3.31 (13)	O31^iv—Na1—O41—O41^v	−90.45 (9)
Na2^xii—O11—O22—Na1	160.59 (5)	O51^v—Na1—O41—O41^v	26.87 (11)
O21—O11—O22—Na2^xi	−80.50 (16)	O51^i—Na1—O41—Na1^xii	−45.66 (18)
O12—O11—O22—Na2^xi	−82.18 (16)	O2^ii—Na1—O41—Na1^xii	131.010 (11)
Na1^xii—O11—O22—Na2^xi	−164.63 (5)	O12—Na1—O41—Na1^xii	−52.097 (14)
Na2^xii—O11—O22—Na2^xi	−0.73 (12)	O2^iii—Na1—O41—Na1^xii	37.729 (12)
O11—O21—O22—O12	−178.1 (2)	O22—Na1—O41—Na1^xii	−64.30 (4)
Na1^xii—O21—O22—O12	−112.53 (15)	O11^i—Na1—O41—Na1^xii	−131.970 (14)
Na2^xii—O21—O22—O12	111.61 (15)	O21^i—Na1—O41—Na1^xii	−146.71 (5)
O12—O21—O22—O11	178.1 (2)	O31—Na1—O41—Na1^xii	158.58 (8)
Na1^xii—O21—O22—O11	65.53 (12)	O41^i—Na1—O41—Na1^xii	−122.18 (6)
Na2^xii—O21—O22—O11	−70.33 (13)	O31^iv—Na1—O41—Na1^xii	8.33 (7)
O11—O21—O22—Na1	−111.09 (14)	O51^v—Na1—O41—Na1^xii	125.65 (11)
O12—O21—O22—Na1	66.97 (13)	O31—O41—O51—O31^v	43.3 (3)
Na1^xii—O21—O22—Na1	−45.56 (11)	O51^v—O41—O51—O31^v	18.61 (15)
Na2^xii—O21—O22—Na1	178.58 (6)	O41^v—O41—O51—O31^v	18.61 (15)
O11—O21—O22—Na2^xi	111.08 (14)	Na1—O41—O51—O31^v	−71.8 (4)
O12—O21—O22—Na2^xi	−70.86 (13)	Na1^xii—O41—O51—O31^v	−110.7 (3)
Na1^xii—O21—O22—Na2^xi	176.61 (6)	O31—O41—O51—O41^v	24.7 (2)
Na2^xii—O21—O22—Na2^xi	40.75 (11)	O51^v—O41—O51—O41^v	0
O51^i—Na1—O22—O12	−37.82 (14)	O31^v—O41—O51—O41^v	−18.61 (15)
O2^ii—Na1—O22—O12	−102.57 (17)	Na1—O41—O51—O41^v	−90.4 (2)
O2^iii—Na1—O22—O12	58.67 (14)	Na1^xii—O41—O51—O41^v	−129.32 (17)
O11^i—Na1—O22—O12	−139.24 (15)	O51^v—O41—O51—O31	−24.7 (2)
O21^i—Na1—O22—O12	−152.19 (14)	O31^v—O41—O51—O31	−43.3 (3)
O41—Na1—O22—O12	136.54 (14)	O41^v—O41—O51—O31	−24.7 (2)
O31—Na1—O22—O12	145.49 (13)	Na1—O41—O51—O31	−115.1 (2)
O41^i—Na1—O22—O12	−59.14 (13)	Na1^xii—O41—O51—O31	−154.05 (9)
O31^iv—Na1—O22—O12	−29.08 (14)	O31—O41—O51—O51^v	24.7 (2)
O51^v—Na1—O22—O12	140.80 (13)	O31^v—O41—O51—O51^v	−18.61 (15)
O51^i—Na1—O22—O11	−123.41 (12)	O41^v—O41—O51—O51^v	0
O2^ii—Na1—O22—O11	171.85 (4)	Na1—O41—O51—O51^v	−90.4 (2)
O12—Na1—O22—O11	−85.58 (17)	Na1^xii—O41—O51—O51^v	−129.32 (17)
O2^iii—Na1—O22—O11	−26.91 (12)	O31—O41—O51—Na1^xii	154.05 (9)
O11^i—Na1—O22—O11	135.18 (12)	O51^v—O41—O51—Na1^xii	129.32 (17)
O21^i—Na1—O22—O11	122.22 (12)	O31^v—O41—O51—Na1^xii	110.7 (3)
O41—Na1—O22—O11	50.96 (11)	O41^v—O41—O51—Na1^xii	129.32 (17)
O31—Na1—O22—O11	59.90 (11)	Na1—O41—O51—Na1^xii	38.9 (2)
O41^i—Na1—O22—O11	−144.73 (11)	O31—O41—O51—Na1^v	−27.3 (3)
O31^iv—Na1—O22—O11	−114.67 (11)	O51^v—O41—O51—Na1^v	−52.06 (17)
O51^v—Na1—O22—O11	55.21 (13)	O31^v—O41—O51—Na1^v	−70.7 (3)
O51^i—Na1—O22—O21	−91.59 (12)	O41^v—O41—O51—Na1^v	−52.06 (17)
O2^ii—Na1—O22—O21	−156.33 (10)	Na1—O41—O51—Na1^v	−142.47 (15)
O12—Na1—O22—O21	−53.77 (13)	Na1^xii—O41—O51—Na1^v	178.6 (3)
O2^iii—Na1—O22—O21	4.91 (12)	O41—O31—O51—O31^v	−139.2 (3)
O11^i—Na1—O22—O21	166.99 (13)	O51^v—O31—O51—O31^v	0
O21^i—Na1—O22—O21	154.04 (12)	O41^v—O31—O51—O31^v	14.03 (12)
O41—Na1—O22—O21	82.77 (11)	Na1—O31—O51—O31^v	−102.3 (2)
O31—Na1—O22—O21	91.72 (11)	Na1^xiii—O31—O51—O31^v	53.4 (2)
O41^i—Na1—O22—O21	−112.91 (11)	O51^v—O31—O51—O41	139.2 (3)
O31^iv—Na1—O22—O21	−82.85 (11)	O41^v—O31—O51—O41	153.3 (2)
O51^v—Na1—O22—O21	87.03 (12)	O31^v—O31—O51—O41	139.2 (3)
O51^i—Na1—O22—Na2^xi	35.48 (9)	Na1—O31—O51—O41	36.89 (18)
O2^ii—Na1—O22—Na2^xi	−29.3 (2)	Na1^xiii—O31—O51—O41	−167.39 (13)
O12—Na1—O22—Na2^xi	73.30 (14)	O41—O31—O51—O41^v	−153.3 (2)
O2^iii—Na1—O22—Na2^xi	131.98 (8)	O51^v—O31—O51—O41^v	−14.03 (12)
O11^i—Na1—O22—Na2^xi	−65.94 (8)	O31^v—O31—O51—O41^v	−14.03 (12)
O21^i—Na1—O22—Na2^xi	−78.89 (9)	Na1—O31—O51—O41^v	−116.38 (9)
O41—Na1—O22—Na2^xi	−150.16 (9)	Na1^xiii—O31—O51—O41^v	39.34 (13)
O31—Na1—O22—Na2^xi	−141.21 (8)	O41—O31—O51—O51^v	−139.2 (3)
O41^i—Na1—O22—Na2^xi	14.16 (8)	O41^v—O31—O51—O51^v	14.03 (12)
O31^iv—Na1—O22—Na2^xi	44.22 (9)	O31^v—O31—O51—O51^v	0
O51^v—Na1—O22—Na2^xi	−145.90 (9)	Na1—O31—O51—O51^v	−102.3 (2)
O51^i—Na1—O31—O41	−67.1 (4)	Na1^xiii—O31—O51—O51^v	53.4 (2)
O2^ii—Na1—O31—O41	153.68 (7)	O41—O31—O51—Na1^xii	−28.30 (11)
O12—Na1—O31—O41	−31.82 (8)	O51^v—O31—O51—Na1^xii	110.9 (3)
O2^iii—Na1—O31—O41	57.82 (7)	O41^v—O31—O51—Na1^xii	124.98 (18)
O22—Na1—O31—O41	−42.19 (8)	O31^v—O31—O51—Na1^xii	110.9 (3)
O11^i—Na1—O31—O41	−108.09 (7)	Na1—O31—O51—Na1^xii	8.60 (16)
O21^i—Na1—O31—O41	−120.44 (9)	Na1^xiii—O31—O51—Na1^xii	164.32 (7)
O41^i—Na1—O31—O41	−131.21 (9)	O41—O31—O51—Na1^v	159.8 (2)
O31^iv—Na1—O31—O41	90.69 (11)	O51^v—O31—O51—Na1^v	−60.97 (18)
O51^v—Na1—O31—O41	120.21 (18)	O41^v—O31—O51—Na1^v	−46.94 (9)
O51^i—Na1—O31—O51^v	172.6 (3)	O31^v—O31—O51—Na1^v	−60.97 (18)
O2^ii—Na1—O31—O51^v	33.46 (15)	Na1—O31—O51—Na1^v	−163.32 (6)
O12—Na1—O31—O51^v	−152.04 (15)	Na1^xiii—O31—O51—Na1^v	−7.60 (14)
O2^iii—Na1—O31—O51^v	−62.39 (15)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O11—H11···O1	0.931 (5)	1.679 (5)	2.6008 (3)	170.4 (4)
O12—H12···O2^xi	0.905 (4)	1.703 (4)	2.5994 (3)	170.0 (4)
O21—H21···O2^xi	0.905 (5)	1.719 (4)	2.6158 (18)	170.6 (5)
O22—H22···O1	0.929 (5)	1.693 (4)	2.6157 (18)	171.9 (4)
O31—H31···O3^vii	1.00 (1)	1.59 (1)	2.5700 (5)	166 (1)
O41—H31···O3^vii	0.99 (1)	1.59 (1)	2.5467 (6)	161 (1)
O51—H51···O3^vii	1.00 (1)	1.94 (1)	2.657 (2)	126 (1)

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

(k150a)

Crystal data

CH3Na2O6	F(000) = 632
Mr = 157.01	Dx = 2.179 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 2893 reflections
a = 6.6592 (2) Å	θ = 1.0–27.5°
b = 15.7511 (8) Å	µ = 0.37 mm^−1
c = 9.1254 (4) Å	T = 150 K
V = 957.16 (7) Å^3	Plate, colourless
Z = 8	0.08 × 0.07 × 0.04 mm

Data collection

KappaCCD diffractometer	1092 independent reflections
Radiation source: Enraf Nonius FR590	875 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.049
ϕ and ω scans with κ offsets	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan R.H. Blessing, Acta Cryst. (1995), A51, 33-38	h = −7→8
Tmin = 0.93, Tmax = 0.975	k = −20→17
5477 measured reflections	l = −10→11

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)] = 0.027	All H-atom parameters refined
wR(F^2) = 0.064	w = 1/[σ^2(Fo^2) + (0.0296P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.004
1092 reflections	Δρmax = 0.23 e Å^−3
105 parameters	Δρmin = −0.29 e Å^−3
0 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0150 (11)

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)
C1	−0.00404 (8)	0.33813 (5)	0.25197 (9)	0.0102 (2)
Na1	0.25355 (4)	0.01082 (2)	0.26340 (3)	0.01531 (9)
Na2	0.24247 (4)	0.249537 (18)	−0.00014 (3)	0.01371 (10)
O1	−0.01028 (7)	0.26850 (3)	0.17777 (7)	0.01302 (15)
O2	0.00461 (7)	0.40994 (4)	0.18480 (7)	0.01311 (15)
O3	−0.00723 (6)	0.33487 (4)	0.39252 (7)	0.01354 (15)
O11	−0.09986 (8)	0.13774 (3)	0.33929 (7)	0.01697 (15)
O12	0.09177 (8)	0.11475 (3)	0.41085 (7)	0.01640 (14)
O31	0.08711 (13)	0.02639 (6)	0.02090 (11)	0.0193 (3)	0.7242 (18)
O41	0.0247 (4)	0.03343 (16)	0.0540 (3)	0.0211 (7)	0.2758 (18)
H11	−0.0491 (15)	0.1856 (7)	0.2752 (14)	0.047 (3)*
H12	0.0407 (13)	0.1009 (7)	0.5075 (14)	0.040 (3)*
H31	0.0305 (13)	0.0782 (8)	−0.0163 (14)	0.039 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0065 (4)	0.0122 (4)	0.0120 (5)	0.0001 (3)	−0.0003 (3)	0.0002 (3)
Na1	0.01416 (19)	0.01326 (17)	0.0185 (2)	0.00042 (11)	0.00193 (13)	−0.00036 (13)
Na2	0.0119 (2)	0.01554 (19)	0.0137 (2)	−0.00022 (12)	0.00023 (13)	−0.00171 (14)
O1	0.0156 (3)	0.0113 (3)	0.0121 (3)	−0.00051 (19)	0.0003 (2)	−0.0006 (2)
O2	0.0154 (3)	0.0113 (3)	0.0126 (3)	−0.00039 (19)	0.0004 (2)	0.0009 (3)
O3	0.0168 (3)	0.0137 (3)	0.0102 (3)	−0.0005 (2)	−0.0001 (2)	−0.0001 (2)
O11	0.0159 (3)	0.0175 (3)	0.0176 (3)	−0.0011 (2)	−0.0058 (2)	0.0024 (3)
O12	0.0154 (3)	0.0199 (3)	0.0139 (3)	0.0041 (2)	−0.0015 (2)	−0.0002 (3)
O31	0.0190 (5)	0.0156 (4)	0.0233 (5)	−0.0061 (4)	−0.0084 (4)	0.0036 (4)
O41	0.0397 (16)	0.0103 (12)	0.0133 (14)	−0.0062 (10)	−0.0057 (12)	0.0018 (10)

Geometric parameters (Å, º)

C1—O3	1.2838 (10)	Na2—Na2^ix	3.3296
C1—O2	1.2878 (10)	O1—Na2^ix	2.3279 (6)
C1—O1	1.2896 (10)	O2—Na1^x	2.3734 (6)
C1—Na2^i	3.1175 (8)	O2—Na1^xi	2.3882 (6)
Na1—O2^ii	2.3734 (6)	O3—Na2^i	2.3435 (6)
Na1—O12	2.3771 (6)	O3—Na2^vi	2.3557 (6)
Na1—O2^iii	2.3882 (6)	O11—O12	1.4785 (8)
Na1—O11^iv	2.4139 (6)	O11—Na1^vi	2.4139 (6)
Na1—O41	2.470 (3)	O11—Na2^vi	2.5215 (6)
Na1—O41^iv	2.483 (3)	O11—H11	1.012 (12)
Na1—O31	2.4871 (10)	O12—Na2^i	2.4973 (6)
Na1—O31^v	2.6440 (10)	O12—H12	0.970 (12)
Na1—O31^iv	2.9780 (10)	O31—O41	0.525 (3)
Na1—Na1^vi	3.3386 (1)	O31—O41^xii	1.382 (2)
Na1—Na1^iv	3.3386 (1)	O31—O31^xii	1.4773 (17)
Na2—O1^vii	2.3279 (6)	O31—Na1^xiii	2.6440 (10)
Na2—O3^viii	2.3435 (6)	O31—Na1^vi	2.9780 (10)
Na2—O3^iv	2.3557 (6)	O31—H31	0.961 (12)
Na2—O1	2.3575 (6)	O41—O31^xii	1.382 (2)
Na2—O12^viii	2.4973 (6)	O41—O41^xii	1.480 (5)
Na2—O11^iv	2.5215 (6)	O41—Na1^vi	2.483 (3)
Na2—C1^viii	3.1175 (8)	O41—H31	0.954 (13)
Na2—Na2^vii	3.3296
O3—C1—O2	120.76 (8)	O3^viii—Na2—C1^viii	21.84 (2)
O3—C1—O1	119.34 (8)	O3^iv—Na2—C1^viii	158.10 (2)
O2—C1—O1	119.90 (8)	O1—Na2—C1^viii	100.36 (2)
O3—C1—Na2^i	42.78 (3)	O12^viii—Na2—C1^viii	86.08 (2)
O2—C1—Na2^i	135.31 (5)	O11^iv—Na2—C1^viii	109.41 (2)
O1—C1—Na2^i	91.22 (5)	O1^vii—Na2—Na2^vii	45.073 (15)
O2^ii—Na1—O12	159.99 (2)	O3^viii—Na2—Na2^vii	135.43 (2)
O2^ii—Na1—O2^iii	95.90 (2)	O3^iv—Na2—Na2^vii	44.734 (14)
O12—Na1—O2^iii	91.14 (2)	O1—Na2—Na2^vii	135.47 (2)
O2^ii—Na1—O11^iv	99.36 (2)	O12^viii—Na2—Na2^vii	113.475 (18)
O12—Na1—O11^iv	80.37 (2)	O11^iv—Na2—Na2^vii	65.557 (15)
O2^iii—Na1—O11^iv	156.77 (2)	C1^viii—Na2—Na2^vii	121.941 (18)
O2^ii—Na1—O41	106.34 (7)	O1^vii—Na2—Na2^ix	135.10 (2)
O12—Na1—O41	93.39 (7)	O3^viii—Na2—Na2^ix	45.031 (14)
O2^iii—Na1—O41	78.75 (6)	O3^iv—Na2—Na2^ix	134.81 (2)
O11^iv—Na1—O41	80.20 (6)	O1—Na2—Na2^ix	44.355 (15)
O2^ii—Na1—O41^iv	78.77 (6)	O12^viii—Na2—Na2^ix	66.087 (15)
O12—Na1—O41^iv	81.43 (6)	O11^iv—Na2—Na2^ix	114.772 (18)
O2^iii—Na1—O41^iv	119.09 (6)	C1^viii—Na2—Na2^ix	58.396 (15)
O11^iv—Na1—O41^iv	81.24 (6)	Na2^vii—Na2—Na2^ix	179.49 (2)
O41—Na1—O41^iv	161.32 (11)	C1—O1—Na2^ix	119.49 (4)
O2^ii—Na1—O31	95.71 (3)	C1—O1—Na2	116.51 (4)
O12—Na1—O31	103.52 (3)	Na2^ix—O1—Na2	90.57 (2)
O2^iii—Na1—O31	85.46 (3)	C1—O2—Na1^x	118.33 (5)
O11^iv—Na1—O31	75.71 (3)	C1—O2—Na1^xi	117.26 (4)
O41—Na1—O31	12.16 (7)	Na1^x—O2—Na1^xi	89.04 (2)
O41^iv—Na1—O31	155.11 (6)	C1—O3—Na2^i	115.38 (4)
O2^ii—Na1—O31^v	81.25 (3)	C1—O3—Na2^vi	116.81 (4)
O12—Na1—O31^v	80.30 (3)	Na2^i—O3—Na2^vi	90.24 (2)
O2^iii—Na1—O31^v	88.02 (3)	O12—O11—Na1^vi	108.52 (4)
O11^iv—Na1—O31^v	111.49 (3)	O12—O11—Na2^vi	105.86 (4)
O41—Na1—O31^v	165.27 (7)	Na1^vi—O11—Na2^vi	129.49 (2)
O41^iv—Na1—O31^v	31.07 (6)	O12—O11—H11	98.6 (6)
O31—Na1—O31^v	172.497 (15)	Na1^vi—O11—H11	121.8 (7)
O2^ii—Na1—O31^iv	75.45 (2)	Na2^vi—O11—H11	87.4 (7)
O12—Na1—O31^iv	84.68 (2)	O11—O12—Na1	108.05 (4)
O2^iii—Na1—O31^iv	117.44 (3)	O11—O12—Na2^i	106.31 (4)
O11^iv—Na1—O31^iv	83.50 (2)	Na1—O12—Na2^i	126.26 (2)
O41—Na1—O31^iv	163.67 (6)	O11—O12—H12	98.8 (6)
O41^iv—Na1—O31^iv	3.70 (7)	Na1—O12—H12	121.3 (7)
O31—Na1—O31^iv	155.84 (3)	Na2^i—O12—H12	92.1 (7)
O31^v—Na1—O31^iv	29.72 (4)	O41—O31—O41^xii	90.1 (4)
O2^ii—Na1—Na1^vi	130.889 (16)	O41—O31—O31^xii	69.3 (3)
O12—Na1—Na1^vi	65.762 (15)	O41^xii—O31—O31^xii	20.83 (12)
O2^iii—Na1—Na1^vi	45.300 (14)	O41—O31—Na1	82.0 (4)
O11^iv—Na1—Na1^vi	112.016 (15)	O41^xii—O31—Na1	127.81 (11)
O41—Na1—Na1^vi	47.78 (7)	O31^xii—O31—Na1	121.61 (9)
O41^iv—Na1—Na1^vi	140.77 (7)	O41—O31—Na1^xiii	151.1 (4)
O31—Na1—Na1^vi	59.36 (2)	O41^xii—O31—Na1^xiii	68.01 (13)
O31^v—Na1—Na1^vi	117.73 (2)	O31^xii—O31—Na1^xiii	87.76 (8)
O31^iv—Na1—Na1^vi	142.40 (2)	Na1—O31—Na1^xiii	126.16 (4)
O2^ii—Na1—Na1^iv	45.663 (14)	O41—O31—Na1^vi	17.8 (3)
O12—Na1—Na1^iv	119.568 (17)	O41^xii—O31—Na1^vi	82.46 (13)
O2^iii—Na1—Na1^iv	137.088 (14)	O31^xii—O31—Na1^vi	62.52 (7)
O11^iv—Na1—Na1^iv	64.422 (14)	Na1—O31—Na1^vi	74.70 (3)
O41—Na1—Na1^iv	123.96 (7)	Na1^xiii—O31—Na1^vi	150.28 (4)
O41^iv—Na1—Na1^iv	47.45 (6)	O41—O31—H31	73.4 (7)
O31—Na1—Na1^iv	112.29 (3)	O41^xii—O31—H31	101.1 (7)
O31^v—Na1—Na1^iv	70.42 (2)	O31^xii—O31—H31	94.5 (6)
O31^iv—Na1—Na1^iv	45.936 (19)	Na1—O31—H31	125.0 (8)
Na1^vi—Na1—Na1^iv	171.60 (2)	Na1^xiii—O31—H31	91.8 (7)
O1^vii—Na2—O3^viii	98.14 (2)	Na1^vi—O31—H31	90.6 (6)
O1^vii—Na2—O3^iv	81.92 (2)	O31—O41—O31^xii	89.9 (4)
O3^viii—Na2—O3^iv	179.774 (18)	O31—O41—O41^xii	69.1 (3)
O1^vii—Na2—O1	179.360 (19)	O31^xii—O41—O41^xii	20.80 (11)
O3^viii—Na2—O1	81.56 (2)	O31—O41—Na1	85.8 (3)
O3^iv—Na2—O1	98.38 (2)	O31^xii—O41—Na1	128.09 (15)
O1^vii—Na2—O12^viii	99.34 (2)	O41^xii—O41—Na1	123.4 (2)
O3^viii—Na2—O12^viii	93.70 (2)	O31—O41—Na1^vi	158.5 (4)
O3^iv—Na2—O12^viii	86.07 (2)	O31^xii—O41—Na1^vi	80.92 (13)
O1—Na2—O12^viii	80.13 (2)	O41^xii—O41—Na1^vi	100.5 (2)
O1^vii—Na2—O11^iv	91.47 (2)	Na1—O41—Na1^vi	84.77 (9)
O3^viii—Na2—O11^iv	98.20 (2)	O31—O41—H31	74.8 (7)
O3^iv—Na2—O11^iv	82.02 (2)	O31^xii—O41—H31	101.1 (7)
O1—Na2—O11^iv	89.13 (2)	O41^xii—O41—H31	95.0 (8)
O12^viii—Na2—O11^iv	162.65 (2)	Na1—O41—H31	127.0 (7)
O1^vii—Na2—C1^viii	79.23 (2)	Na1^vi—O41—H31	125.9 (6)
O3—C1—O1—Na2^ix	125.24 (5)	O41—Na1—O31—O31^xii	−59.6 (3)
O2—C1—O1—Na2^ix	−54.52 (7)	O41^iv—Na1—O31—O31^xii	167.30 (16)
Na2^i—C1—O1—Na2^ix	159.13 (3)	O31^v—Na1—O31—O31^xii	26.1 (2)
O3—C1—O1—Na2	−127.61 (5)	O31^iv—Na1—O31—O31^xii	158.55 (6)
O2—C1—O1—Na2	52.63 (7)	Na1^vi—Na1—O31—O31^xii	−43.11 (9)
Na2^i—C1—O1—Na2	−93.73 (4)	Na1^iv—Na1—O31—O31^xii	135.86 (9)
O1^vii—Na2—O1—C1	−91.8 (16)	O2^ii—Na1—O31—Na1^xiii	−21.39 (4)
O3^viii—Na2—O1—C1	−153.24 (6)	O12—Na1—O31—Na1^xiii	153.03 (4)
O3^iv—Na2—O1—C1	26.54 (6)	O2^iii—Na1—O31—Na1^xiii	−116.88 (4)
O12^viii—Na2—O1—C1	−57.96 (5)	O11^iv—Na1—O31—Na1^xiii	76.85 (4)
O11^iv—Na2—O1—C1	108.34 (5)	O41—Na1—O31—Na1^xiii	−172.8 (3)
C1^viii—Na2—O1—C1	−142.08 (5)	O41^iv—Na1—O31—Na1^xiii	54.16 (16)
Na2^vii—Na2—O1—C1	55.60 (6)	O31^v—Na1—O31—Na1^xiii	−87.06 (18)
Na2^ix—Na2—O1—C1	−123.71 (6)	O31^iv—Na1—O31—Na1^xiii	45.41 (12)
O1^vii—Na2—O1—Na2^ix	31.9 (16)	Na1^vi—Na1—O31—Na1^xiii	−156.25 (5)
O3^viii—Na2—O1—Na2^ix	−29.523 (18)	Na1^iv—Na1—O31—Na1^xiii	22.71 (5)
O3^iv—Na2—O1—Na2^ix	150.26 (2)	O2^ii—Na1—O31—Na1^vi	134.859 (17)
O12^viii—Na2—O1—Na2^ix	65.758 (19)	O12—Na1—O31—Na1^vi	−50.72 (2)
O11^iv—Na2—O1—Na2^ix	−127.94 (2)	O2^iii—Na1—O31—Na1^vi	39.37 (2)
C1^viii—Na2—O1—Na2^ix	−18.36 (2)	O11^iv—Na1—O31—Na1^vi	−126.90 (2)
Na2^vii—Na2—O1—Na2^ix	179.32 (3)	O41—Na1—O31—Na1^vi	−16.5 (3)
O3—C1—O2—Na1^x	47.95 (7)	O41^iv—Na1—O31—Na1^vi	−149.59 (15)
O1—C1—O2—Na1^x	−132.28 (5)	O31^v—Na1—O31—Na1^vi	69.19 (18)
Na2^i—C1—O2—Na1^x	−4.25 (9)	O31^iv—Na1—O31—Na1^vi	−158.34 (8)
O3—C1—O2—Na1^xi	−56.89 (7)	Na1^iv—Na1—O31—Na1^vi	178.963 (5)
O1—C1—O2—Na1^xi	122.87 (5)	O41^xii—O31—O41—O31^xii	0
Na2^i—C1—O2—Na1^xi	−109.10 (5)	Na1—O31—O41—O31^xii	−128.22 (13)
O2—C1—O3—Na2^i	−125.09 (5)	Na1^xiii—O31—O41—O31^xii	39.7 (7)
O1—C1—O3—Na2^i	55.15 (6)	Na1^vi—O31—O41—O31^xii	−64.1 (10)
O2—C1—O3—Na2^vi	130.74 (5)	O31^xii—O31—O41—O41^xii	0
O1—C1—O3—Na2^vi	−49.03 (7)	Na1—O31—O41—O41^xii	−128.22 (13)
Na2^i—C1—O3—Na2^vi	−104.17 (5)	Na1^xiii—O31—O41—O41^xii	39.7 (7)
Na1^vi—O11—O12—Na1	38.55 (4)	Na1^vi—O31—O41—O41^xii	−64.1 (10)
Na2^vi—O11—O12—Na1	−179.04 (2)	O41^xii—O31—O41—Na1	128.22 (13)
Na1^vi—O11—O12—Na2^i	176.57 (2)	O31^xii—O31—O41—Na1	128.22 (13)
Na2^vi—O11—O12—Na2^i	−41.02 (4)	Na1^xiii—O31—O41—Na1	167.9 (6)
O2^ii—Na1—O12—O11	−177.43 (6)	Na1^vi—O31—O41—Na1	64.1 (10)
O2^iii—Na1—O12—O11	−66.63 (4)	O41^xii—O31—O41—Na1^vi	64.1 (10)
O11^iv—Na1—O12—O11	91.62 (3)	O31^xii—O31—O41—Na1^vi	64.1 (10)
O41—Na1—O12—O11	12.17 (7)	Na1—O31—O41—Na1^vi	−64.1 (10)
O41^iv—Na1—O12—O11	174.11 (7)	Na1^xiii—O31—O41—Na1^vi	103.8 (11)
O31—Na1—O12—O11	18.98 (5)	O2^ii—Na1—O41—O31	−29.8 (3)
O31^v—Na1—O12—O11	−154.43 (4)	O12—Na1—O41—O31	146.8 (3)
O31^iv—Na1—O12—O11	175.91 (4)	O2^iii—Na1—O41—O31	−122.7 (3)
Na1^vi—Na1—O12—O11	−27.94 (3)	O11^iv—Na1—O41—O31	67.2 (3)
Na1^iv—Na1—O12—O11	144.77 (3)	O41^iv—Na1—O41—O31	73.7 (5)
O2^ii—Na1—O12—Na2^i	55.32 (8)	O31^v—Na1—O41—O31	−149.19 (18)
O2^iii—Na1—O12—Na2^i	166.12 (3)	O31^iv—Na1—O41—O31	64.2 (4)
O11^iv—Na1—O12—Na2^i	−35.63 (3)	Na1^vi—Na1—O41—O31	−160.7 (4)
O41—Na1—O12—Na2^i	−115.08 (7)	Na1^iv—Na1—O41—O31	17.3 (4)
O41^iv—Na1—O12—Na2^i	46.86 (7)	O2^ii—Na1—O41—O31^xii	56.8 (2)
O31—Na1—O12—Na2^i	−108.27 (4)	O12—Na1—O41—O31^xii	−126.6 (2)
O31^v—Na1—O12—Na2^i	78.32 (3)	O2^iii—Na1—O41—O31^xii	−36.1 (2)
O31^iv—Na1—O12—Na2^i	48.66 (3)	O11^iv—Na1—O41—O31^xii	153.8 (2)
Na1^vi—Na1—O12—Na2^i	−155.19 (3)	O41^iv—Na1—O41—O31^xii	160.3 (2)
Na1^iv—Na1—O12—Na2^i	17.52 (4)	O31—Na1—O41—O31^xii	86.5 (4)
O2^ii—Na1—O31—O41	151.4 (3)	O31^v—Na1—O41—O31^xii	−62.6 (4)
O12—Na1—O31—O41	−34.2 (3)	O31^iv—Na1—O41—O31^xii	150.76 (12)
O2^iii—Na1—O31—O41	55.9 (3)	Na1^vi—Na1—O41—O31^xii	−74.1 (2)
O11^iv—Na1—O31—O41	−110.4 (3)	Na1^iv—Na1—O41—O31^xii	103.9 (2)
O41^iv—Na1—O31—O41	−133.1 (4)	O2^ii—Na1—O41—O41^xii	31.7 (3)
O31^v—Na1—O31—O41	85.7 (4)	O12—Na1—O41—O41^xii	−151.7 (3)
O31^iv—Na1—O31—O41	−141.8 (3)	O2^iii—Na1—O41—O41^xii	−61.2 (3)
Na1^vi—Na1—O31—O41	16.5 (3)	O11^iv—Na1—O41—O41^xii	128.7 (3)
Na1^iv—Na1—O31—O41	−164.5 (3)	O41^iv—Na1—O41—O41^xii	135.2 (3)
O2^ii—Na1—O31—O41^xii	67.47 (17)	O31—Na1—O41—O41^xii	61.5 (3)
O12—Na1—O31—O41^xii	−118.11 (17)	O31^v—Na1—O41—O41^xii	−87.7 (4)
O2^iii—Na1—O31—O41^xii	−28.02 (17)	O31^iv—Na1—O41—O41^xii	125.7 (2)
O11^iv—Na1—O31—O41^xii	165.71 (18)	Na1^vi—Na1—O41—O41^xii	−99.2 (3)
O41—Na1—O31—O41^xii	−83.9 (4)	Na1^iv—Na1—O41—O41^xii	78.8 (3)
O41^iv—Na1—O31—O41^xii	143.02 (16)	O2^ii—Na1—O41—Na1^vi	130.93 (5)
O31^v—Na1—O31—O41^xii	1.8 (3)	O12—Na1—O41—Na1^vi	−52.48 (6)
O31^iv—Na1—O31—O41^xii	134.27 (17)	O2^iii—Na1—O41—Na1^vi	38.01 (5)
Na1^vi—Na1—O31—O41^xii	−67.39 (17)	O11^iv—Na1—O41—Na1^vi	−132.10 (6)
Na1^iv—Na1—O31—O41^xii	111.57 (17)	O41^iv—Na1—O41—Na1^vi	−125.6 (3)
O2^ii—Na1—O31—O31^xii	91.75 (10)	O31—Na1—O41—Na1^vi	160.7 (4)
O12—Na1—O31—O31^xii	−93.82 (10)	O31^v—Na1—O41—Na1^vi	11.5 (3)
O2^iii—Na1—O31—O31^xii	−3.74 (10)	O31^iv—Na1—O41—Na1^vi	−135.1 (2)
O11^iv—Na1—O31—O31^xii	−170.01 (10)	Na1^iv—Na1—O41—Na1^vi	178.035 (15)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O11—H11···O1	1.012 (12)	1.601 (12)	2.6020 (8)	169.2 (10)
O12—H12···O2^i	0.970 (12)	1.644 (13)	2.5957 (9)	165.7 (9)
O31—H31···O3^viii	0.961 (12)	1.622 (13)	2.5579 (11)	163.6 (10)
O41—H31···O3^viii	0.954 (13)	1.622 (13)	2.554 (3)	164.3 (11)

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

(liqn)

Crystal data

CH3Na2O6	F(000) = 632
Mr = 157.01	Dx = 2.185 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 2623 reflections
a = 6.6521 (3) Å	θ = 1.0–27.5°
b = 15.7579 (8) Å	µ = 0.37 mm^−1
c = 9.1062 (4) Å	T = 100 K
V = 954.54 (8) Å^3	Plate, colourless
Z = 8	0.08 × 0.07 × 0.04 mm

Data collection

KappaCCD diffractometer	1091 independent reflections
Radiation source: Enraf Nonius FR590	882 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.041
ϕ and ω scans with κ offsets	θmax = 27.6°, θmin = 3.4°
Absorption correction: multi-scan R.H. Blessing, Acta Cryst. (1995), A51, 33-38	h = −7→8
Tmin = 0.992, Tmax = 1.02	k = −20→17
4463 measured reflections	l = −9→11

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)] = 0.027	All H-atom parameters refined
wR(F^2) = 0.068	w = 1/[σ^2(Fo^2) + (0.0282P)^2 + 0.0042P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.011
1091 reflections	Δρmax = 0.24 e Å^−3
105 parameters	Δρmin = −0.22 e Å^−3
0 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0123 (11)

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)
C1	−0.00445 (9)	0.33817 (6)	0.25232 (9)	0.0092 (2)
Na1	0.25366 (4)	0.01087 (2)	0.26432 (4)	0.01323 (9)
Na2	0.24232 (4)	0.249619 (19)	0.00016 (3)	0.01203 (10)
O1	−0.01074 (7)	0.26878 (4)	0.17769 (7)	0.01202 (15)
O2	0.00490 (7)	0.41020 (4)	0.18515 (6)	0.01187 (15)
O3	−0.00735 (7)	0.33477 (4)	0.39344 (6)	0.01209 (15)
O11	−0.10005 (8)	0.13783 (4)	0.33911 (7)	0.01467 (14)
O12	0.09249 (8)	0.11496 (4)	0.41087 (6)	0.01407 (14)
O31	0.08674 (11)	0.02655 (5)	0.02201 (9)	0.0169 (2)	0.8493 (17)
O41	0.0211 (8)	0.0335 (3)	0.0563 (5)	0.0219 (14)	0.1507 (17)
H11	−0.0513 (17)	0.1865 (7)	0.2718 (13)	0.041 (3)*
H12	0.0456 (14)	0.1015 (7)	0.5085 (15)	0.039 (3)*
H31	0.0358 (14)	0.0768 (8)	−0.0218 (14)	0.034 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0052 (4)	0.0122 (5)	0.0103 (4)	−0.0003 (3)	−0.0002 (3)	−0.0006 (3)
Na1	0.0128 (2)	0.01178 (18)	0.01509 (18)	0.00014 (12)	0.00158 (13)	0.00017 (14)
Na2	0.0111 (2)	0.0136 (2)	0.01139 (19)	0.00001 (13)	−0.00011 (13)	−0.00137 (14)
O1	0.0145 (3)	0.0097 (3)	0.0118 (3)	−0.0004 (2)	−0.0005 (2)	−0.0006 (2)
O2	0.0137 (3)	0.0096 (3)	0.0124 (3)	0.0003 (2)	0.0008 (2)	0.0011 (2)
O3	0.0147 (3)	0.0112 (3)	0.0104 (3)	−0.0004 (2)	0.0001 (2)	0.0001 (2)
O11	0.0135 (3)	0.0158 (3)	0.0147 (3)	−0.0003 (2)	−0.0049 (2)	0.0019 (3)
O12	0.0125 (3)	0.0179 (3)	0.0118 (3)	0.0032 (2)	−0.0018 (2)	0.0017 (2)
O31	0.0186 (4)	0.0117 (4)	0.0203 (4)	−0.0065 (3)	−0.0086 (3)	0.0028 (3)
O41	0.038 (3)	0.017 (3)	0.011 (2)	−0.006 (2)	0.000 (2)	0.0019 (19)

Geometric parameters (Å, º)

C1—O3	1.2863 (10)	Na2—Na2^vii	3.3261 (2)
C1—O1	1.2882 (10)	O1—Na2^ix	2.3249 (6)
C1—O2	1.2908 (11)	O2—Na1^x	2.3698 (6)
C1—Na2^i	3.1148 (8)	O2—Na1^xi	2.3847 (6)
Na1—O2^ii	2.3698 (6)	O3—Na2^i	2.3390 (6)
Na1—O12	2.3709 (7)	O3—Na2^vi	2.3478 (6)
Na1—O2^iii	2.3847 (6)	O11—O12	1.4823 (8)
Na1—O11^iv	2.4159 (7)	O11—Na1^vi	2.4159 (7)
Na1—O41^iv	2.441 (5)	O11—Na2^vi	2.5189 (7)
Na1—O41	2.472 (5)	O11—H11	1.035 (12)
Na1—O31	2.4825 (8)	O12—Na2^i	2.4916 (7)
Na1—O31^v	2.6422 (9)	O12—H12	0.966 (13)
Na1—O31^iv	2.9590 (8)	O31—O41	0.548 (5)
Na1—Na1^vi	3.3363 (2)	O31—O41^xii	1.385 (5)
Na1—Na1^iv	3.3363 (2)	O31—O31^xii	1.4808 (15)
Na2—O1^vii	2.3249 (6)	O31—Na1^xiii	2.6422 (9)
Na2—O3^viii	2.3390 (6)	O31—Na1^vi	2.9590 (8)
Na2—O3^iv	2.3478 (6)	O31—H31	0.949 (12)
Na2—O1	2.3534 (6)	O41—O31^xii	1.385 (5)
Na2—O12^viii	2.4916 (7)	O41—O41^xii	1.498 (10)
Na2—O11^iv	2.5189 (7)	O41—Na1^vi	2.441 (5)
Na2—C1^viii	3.1148 (8)	O41—H31	0.990 (13)
Na2—Na2^ix	3.3261 (2)
O3—C1—O1	119.42 (8)	O3^viii—Na2—C1^viii	21.91 (2)
O3—C1—O2	120.72 (8)	O3^iv—Na2—C1^viii	157.92 (2)
O1—C1—O2	119.87 (7)	O1—Na2—C1^viii	100.24 (2)
O3—C1—Na2^i	42.74 (3)	O12^viii—Na2—C1^viii	86.17 (2)
O1—C1—Na2^i	91.28 (5)	O11^iv—Na2—C1^viii	109.26 (2)
O2—C1—Na2^i	135.11 (5)	O1^vii—Na2—Na2^ix	134.94 (2)
O2^ii—Na1—O12	160.20 (2)	O3^viii—Na2—Na2^ix	44.899 (15)
O2^ii—Na1—O2^iii	95.87 (3)	O3^iv—Na2—Na2^ix	135.04 (2)
O12—Na1—O2^iii	91.46 (2)	O1—Na2—Na2^ix	44.343 (15)
O2^ii—Na1—O11^iv	99.37 (2)	O12^viii—Na2—Na2^ix	66.210 (15)
O12—Na1—O11^iv	80.13 (2)	O11^iv—Na2—Na2^ix	114.791 (19)
O2^iii—Na1—O11^iv	156.44 (2)	C1^viii—Na2—Na2^ix	58.262 (15)
O2^ii—Na1—O41^iv	78.90 (12)	O1^vii—Na2—Na2^vii	45.034 (15)
O12—Na1—O41^iv	81.48 (12)	O3^viii—Na2—Na2^vii	135.38 (2)
O2^iii—Na1—O41^iv	119.58 (12)	O3^iv—Na2—Na2^vii	44.686 (15)
O11^iv—Na1—O41^iv	81.16 (12)	O1—Na2—Na2^vii	135.68 (2)
O2^ii—Na1—O41	106.72 (12)	O12^viii—Na2—Na2^vii	113.368 (19)
O12—Na1—O41	92.78 (12)	O11^iv—Na2—Na2^vii	65.591 (15)
O2^iii—Na1—O41	78.01 (12)	C1^viii—Na2—Na2^vii	121.871 (19)
O11^iv—Na1—O41	80.44 (12)	Na2^ix—Na2—Na2^vii	179.57 (2)
O41^iv—Na1—O41	161.4 (2)	C1—O1—Na2^ix	119.76 (5)
O2^ii—Na1—O31	95.70 (3)	C1—O1—Na2	116.62 (4)
O12—Na1—O31	103.25 (3)	Na2^ix—O1—Na2	90.62 (2)
O2^iii—Na1—O31	85.13 (2)	C1—O2—Na1^x	118.50 (5)
O11^iv—Na1—O31	75.59 (2)	C1—O2—Na1^xi	117.31 (4)
O41^iv—Na1—O31	154.97 (12)	Na1^x—O2—Na1^xi	89.13 (2)
O41—Na1—O31	12.70 (12)	C1—O3—Na2^i	115.35 (5)
O2^ii—Na1—O31^v	81.28 (2)	C1—O3—Na2^vi	116.53 (5)
O12—Na1—O31^v	80.57 (2)	Na2^i—O3—Na2^vi	90.42 (2)
O2^iii—Na1—O31^v	88.28 (2)	O12—O11—Na1^vi	108.58 (4)
O11^iv—Na1—O31^v	111.67 (2)	O12—O11—Na2^vi	105.87 (4)
O41^iv—Na1—O31^v	31.30 (11)	Na1^vi—O11—Na2^vi	129.64 (2)
O41—Na1—O31^v	164.66 (12)	O12—O11—H11	99.8 (6)
O31—Na1—O31^v	172.447 (15)	Na1^vi—O11—H11	120.6 (6)
O2^ii—Na1—O31^iv	75.43 (2)	Na2^vi—O11—H11	87.5 (7)
O12—Na1—O31^iv	84.88 (2)	O11—O12—Na1	108.11 (4)
O2^iii—Na1—O31^iv	117.95 (2)	O11—O12—Na2^i	106.34 (4)
O11^iv—Na1—O31^iv	83.43 (2)	Na1—O12—Na2^i	126.54 (2)
O41^iv—Na1—O31^iv	3.82 (12)	O11—O12—H12	100.4 (6)
O41—Na1—O31^iv	163.86 (12)	Na1—O12—H12	120.8 (7)
O31—Na1—O31^iv	155.65 (3)	Na2^i—O12—H12	91.0 (7)
O31^v—Na1—O31^iv	29.98 (3)	O41—O31—O41^xii	91.0 (6)
O2^ii—Na1—Na1^vi	130.683 (17)	O41—O31—O31^xii	69.3 (5)
O12—Na1—Na1^vi	65.996 (15)	O41^xii—O31—O31^xii	21.7 (2)
O2^iii—Na1—Na1^vi	45.253 (15)	O41—O31—Na1	82.5 (5)
O11^iv—Na1—Na1^vi	111.782 (16)	O41^xii—O31—Na1	128.4 (2)
O41^iv—Na1—Na1^vi	141.15 (12)	O31^xii—O31—Na1	122.20 (7)
O41—Na1—Na1^vi	46.84 (12)	O41—O31—Na1^xiii	150.6 (5)
O31—Na1—Na1^vi	58.98 (2)	O41^xii—O31—Na1^xiii	66.3 (2)
O31^v—Na1—Na1^vi	118.04 (2)	O31^xii—O31—Na1^xiii	86.94 (6)
O31^iv—Na1—Na1^vi	142.93 (2)	Na1—O31—Na1^xiii	125.98 (3)
O2^ii—Na1—Na1^iv	45.618 (15)	O41—O31—Na1^vi	17.3 (5)
O12—Na1—Na1^iv	119.658 (17)	O41^xii—O31—Na1^vi	83.9 (2)
O2^iii—Na1—Na1^iv	137.235 (15)	O31^xii—O31—Na1^vi	63.08 (6)
O11^iv—Na1—Na1^iv	64.402 (15)	Na1—O31—Na1^vi	75.06 (2)
O41^iv—Na1—Na1^iv	47.62 (12)	Na1^xiii—O31—Na1^vi	150.02 (3)
O41—Na1—Na1^iv	124.34 (12)	O41—O31—H31	77.8 (8)
O31—Na1—Na1^iv	112.11 (2)	O41^xii—O31—H31	99.7 (7)
O31^v—Na1—Na1^iv	70.662 (19)	O31^xii—O31—H31	94.5 (6)
O31^iv—Na1—Na1^iv	45.967 (16)	Na1—O31—H31	128.1 (7)
Na1^vi—Na1—Na1^iv	171.03 (2)	Na1^xiii—O31—H31	87.5 (7)
O1^vii—Na2—O3^viii	98.13 (2)	Na1^vi—O31—H31	94.5 (7)
O1^vii—Na2—O3^iv	81.81 (2)	O31—O41—O31^xii	89.0 (6)
O3^viii—Na2—O3^iv	179.762 (17)	O31—O41—O41^xii	67.6 (5)
O1^vii—Na2—O1	179.22 (2)	O31^xii—O41—O41^xii	21.5 (2)
O3^viii—Na2—O1	81.40 (2)	O31—O41—Na1^vi	158.9 (7)
O3^iv—Na2—O1	98.66 (2)	O31^xii—O41—Na1^vi	82.4 (2)
O1^vii—Na2—O12^viii	99.33 (2)	O41^xii—O41—Na1^vi	102.6 (4)
O3^viii—Na2—O12^viii	93.86 (2)	O31—O41—Na1	84.8 (6)
O3^iv—Na2—O12^viii	85.92 (2)	O31^xii—O41—Na1	128.3 (3)
O1—Na2—O12^viii	80.11 (2)	O41^xii—O41—Na1	122.7 (5)
O1^vii—Na2—O11^iv	91.34 (2)	Na1^vi—O41—Na1	85.54 (16)
O3^viii—Na2—O11^iv	98.01 (2)	O31—O41—H31	69.5 (8)
O3^iv—Na2—O11^iv	82.22 (2)	O31^xii—O41—H31	98.7 (8)
O1—Na2—O11^iv	89.33 (2)	O41^xii—O41—H31	90.7 (8)
O12^viii—Na2—O11^iv	162.76 (2)	Na1^vi—O41—H31	130.8 (7)
O1^vii—Na2—C1^viii	79.18 (2)	Na1—O41—H31	126.0 (7)
O3—C1—O1—Na2^ix	125.24 (6)	O41^iv—Na1—O31—O31^xii	166.9 (3)
O2—C1—O1—Na2^ix	−54.84 (7)	O41—Na1—O31—O31^xii	−59.7 (5)
Na2^i—C1—O1—Na2^ix	159.06 (3)	O31^v—Na1—O31—O31^xii	24.9 (2)
O3—C1—O1—Na2	−127.27 (6)	O31^iv—Na1—O31—O31^xii	157.88 (5)
O2—C1—O1—Na2	52.65 (7)	Na1^vi—Na1—O31—O31^xii	−43.80 (8)
Na2^i—C1—O1—Na2	−93.45 (4)	Na1^iv—Na1—O31—O31^xii	135.08 (8)
O1^vii—Na2—O1—C1	−101.3 (12)	O2^ii—Na1—O31—Na1^xiii	−21.29 (4)
O3^viii—Na2—O1—C1	−153.62 (6)	O12—Na1—O31—Na1^xiii	152.92 (3)
O3^iv—Na2—O1—C1	26.15 (6)	O2^iii—Na1—O31—Na1^xiii	−116.72 (4)
O12^viii—Na2—O1—C1	−58.14 (5)	O11^iv—Na1—O31—Na1^xiii	76.94 (4)
O11^iv—Na2—O1—C1	108.17 (5)	O41^iv—Na1—O31—Na1^xiii	54.6 (3)
C1^viii—Na2—O1—C1	−142.37 (5)	O41—Na1—O31—Na1^xiii	−172.0 (6)
Na2^ix—Na2—O1—C1	−124.10 (6)	O31^v—Na1—O31—Na1^xiii	−87.38 (16)
Na2^vii—Na2—O1—C1	55.29 (6)	O31^iv—Na1—O31—Na1^xiii	45.61 (11)
O1^vii—Na2—O1—Na2^ix	22.8 (12)	Na1^vi—Na1—O31—Na1^xiii	−156.07 (4)
O3^viii—Na2—O1—Na2^ix	−29.519 (19)	Na1^iv—Na1—O31—Na1^xiii	22.81 (4)
O3^iv—Na2—O1—Na2^ix	150.25 (2)	O2^ii—Na1—O31—Na1^vi	134.781 (17)
O12^viii—Na2—O1—Na2^ix	65.96 (2)	O12—Na1—O31—Na1^vi	−51.00 (2)
O11^iv—Na2—O1—Na2^ix	−127.73 (2)	O2^iii—Na1—O31—Na1^vi	39.36 (2)
C1^viii—Na2—O1—Na2^ix	−18.27 (2)	O11^iv—Na1—O31—Na1^vi	−126.98 (2)
Na2^vii—Na2—O1—Na2^ix	179.39 (3)	O41^iv—Na1—O31—Na1^vi	−149.3 (3)
O3—C1—O2—Na1^x	47.59 (8)	O41—Na1—O31—Na1^vi	−15.9 (6)
O1—C1—O2—Na1^x	−132.33 (5)	O31^v—Na1—O31—Na1^vi	68.70 (16)
Na2^i—C1—O2—Na1^x	−4.52 (9)	O31^iv—Na1—O31—Na1^vi	−158.32 (7)
O3—C1—O2—Na1^xi	−57.53 (7)	Na1^iv—Na1—O31—Na1^vi	178.880 (5)
O1—C1—O2—Na1^xi	122.55 (6)	O41^xii—O31—O41—O31^xii	0
Na2^i—C1—O2—Na1^xi	−109.64 (5)	Na1—O31—O41—O31^xii	−128.6 (2)
O1—C1—O3—Na2^i	55.08 (7)	Na1^xiii—O31—O41—O31^xii	38.1 (12)
O2—C1—O3—Na2^i	−124.84 (6)	Na1^vi—O31—O41—O31^xii	−65.7 (17)
O1—C1—O3—Na2^vi	−49.13 (7)	O31^xii—O31—O41—O41^xii	0
O2—C1—O3—Na2^vi	130.95 (5)	Na1—O31—O41—O41^xii	−128.6 (2)
Na2^i—C1—O3—Na2^vi	−104.21 (6)	Na1^xiii—O31—O41—O41^xii	38.1 (12)
Na1^vi—O11—O12—Na1	38.07 (4)	Na1^vi—O31—O41—O41^xii	−65.7 (17)
Na2^vi—O11—O12—Na1	−179.24 (2)	O41^xii—O31—O41—Na1^vi	65.7 (17)
Na1^vi—O11—O12—Na2^i	176.54 (2)	O31^xii—O31—O41—Na1^vi	65.7 (17)
Na2^vi—O11—O12—Na2^i	−40.78 (4)	Na1—O31—O41—Na1^vi	−63.0 (17)
O2^ii—Na1—O12—O11	−178.01 (6)	Na1^xiii—O31—O41—Na1^vi	103.7 (18)
O2^iii—Na1—O12—O11	−66.14 (4)	O41^xii—O31—O41—Na1	128.6 (2)
O11^iv—Na1—O12—O11	91.72 (3)	O31^xii—O31—O41—Na1	128.6 (2)
O41^iv—Na1—O12—O11	174.16 (12)	Na1^xiii—O31—O41—Na1	166.7 (9)
O41—Na1—O12—O11	11.93 (12)	Na1^vi—O31—O41—Na1	63.0 (17)
O31—Na1—O12—O11	19.20 (5)	O2^ii—Na1—O41—O31	−30.6 (6)
O31^v—Na1—O12—O11	−154.15 (4)	O12—Na1—O41—O31	145.9 (5)
O31^iv—Na1—O12—O11	175.92 (4)	O2^iii—Na1—O41—O31	−123.2 (6)
Na1^vi—Na1—O12—O11	−27.60 (3)	O11^iv—Na1—O41—O31	66.4 (5)
Na1^iv—Na1—O12—O11	144.59 (4)	O41^iv—Na1—O41—O31	74.6 (9)
O2^ii—Na1—O12—Na2^i	54.35 (9)	O31^v—Na1—O41—O31	−150.4 (3)
O2^iii—Na1—O12—Na2^i	166.23 (3)	O31^iv—Na1—O41—O31	64.8 (8)
O11^iv—Na1—O12—Na2^i	−35.91 (3)	Na1^vi—Na1—O41—O31	−161.2 (7)
O41^iv—Na1—O12—Na2^i	46.53 (12)	Na1^iv—Na1—O41—O31	16.6 (6)
O41—Na1—O12—Na2^i	−115.70 (12)	O2^ii—Na1—O41—O31^xii	54.0 (4)
O31—Na1—O12—Na2^i	−108.43 (3)	O12—Na1—O41—O31^xii	−129.5 (4)
O31^v—Na1—O12—Na2^i	78.21 (3)	O2^iii—Na1—O41—O31^xii	−38.6 (4)
O31^iv—Na1—O12—Na2^i	48.29 (3)	O11^iv—Na1—O41—O31^xii	151.0 (4)
Na1^vi—Na1—O12—Na2^i	−155.24 (3)	O41^iv—Na1—O41—O31^xii	159.2 (4)
Na1^iv—Na1—O12—Na2^i	16.95 (4)	O31—Na1—O41—O31^xii	84.6 (6)
O2^ii—Na1—O31—O41	150.7 (6)	O31^v—Na1—O41—O31^xii	−65.8 (7)
O12—Na1—O31—O41	−35.1 (6)	O31^iv—Na1—O41—O31^xii	149.4 (2)
O2^iii—Na1—O31—O41	55.3 (6)	Na1^vi—Na1—O41—O31^xii	−76.6 (4)
O11^iv—Na1—O31—O41	−111.1 (6)	Na1^iv—Na1—O41—O31^xii	101.2 (4)
O41^iv—Na1—O31—O41	−133.4 (8)	O2^ii—Na1—O41—O41^xii	28.5 (6)
O31^v—Na1—O31—O41	84.6 (6)	O12—Na1—O41—O41^xii	−155.0 (5)
O31^iv—Na1—O31—O41	−142.4 (5)	O2^iii—Na1—O41—O41^xii	−64.1 (5)
Na1^vi—Na1—O31—O41	15.9 (6)	O11^iv—Na1—O41—O41^xii	125.5 (6)
Na1^iv—Na1—O31—O41	−165.2 (6)	O41^iv—Na1—O41—O41^xii	133.7 (6)
O2^ii—Na1—O31—O41^xii	65.4 (3)	O31—Na1—O41—O41^xii	59.1 (6)
O12—Na1—O31—O41^xii	−120.4 (3)	O31^v—Na1—O41—O41^xii	−91.3 (7)
O2^iii—Na1—O31—O41^xii	−30.0 (3)	O31^iv—Na1—O41—O41^xii	123.8 (5)
O11^iv—Na1—O31—O41^xii	163.6 (3)	Na1^vi—Na1—O41—O41^xii	−102.2 (6)
O41^iv—Na1—O31—O41^xii	141.3 (3)	Na1^iv—Na1—O41—O41^xii	75.7 (6)
O41—Na1—O31—O41^xii	−85.3 (7)	O2^ii—Na1—O41—Na1^vi	130.65 (9)
O31^v—Na1—O31—O41^xii	−0.7 (4)	O12—Na1—O41—Na1^vi	−52.85 (12)
O31^iv—Na1—O31—O41^xii	132.3 (3)	O2^iii—Na1—O41—Na1^vi	38.05 (9)
Na1^vi—Na1—O31—O41^xii	−69.4 (3)	O11^iv—Na1—O41—Na1^vi	−132.36 (13)
Na1^iv—Na1—O31—O41^xii	109.5 (3)	O41^iv—Na1—O41—Na1^vi	−124.1 (5)
O2^ii—Na1—O31—O31^xii	90.99 (9)	O31—Na1—O41—Na1^vi	161.2 (7)
O12—Na1—O31—O31^xii	−94.80 (8)	O31^v—Na1—O41—Na1^vi	10.9 (6)
O2^iii—Na1—O31—O31^xii	−4.44 (8)	O31^iv—Na1—O41—Na1^vi	−134.0 (4)
O11^iv—Na1—O31—O31^xii	−170.78 (9)	Na1^iv—Na1—O41—Na1^vi	177.86 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O11—H11···O1	1.035 (12)	1.577 (12)	2.6022 (8)	170.2 (11)
O12—H12···O2^i	0.966 (13)	1.642 (13)	2.5952 (8)	168.5 (10)
O31—H31···O3^viii	0.949 (12)	1.619 (12)	2.5569 (10)	169.1 (10)
O41—H31···O3^viii	0.990 (13)	1.619 (12)	2.558 (5)	156.6 (11)

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

(aber)

Crystal data

CH3Na2O6	F(000) = 632
Mr = 157.01	Dx = 2.121 Mg m^−3
Orthorhombic, Acam	Cu Kα radiation, λ = 1.5418 Å
Hall symbol: -A 2 2ac	Cell parameters from 25 reflections
a = 9.224 (4) Å	θ = 20–60°
b = 15.805 (4) Å	µ = 3.41 mm^−1
c = 6.747 (2) Å	T = 293 K
V = 983.6 (6) Å^3	Needle, colourless
Z = 8	0.4 × 0.1 × 0.1 mm

Data collection

Graphite monochromator	θmax = 73.3°, θmin = 7.4°
272 measured reflections	h = 0→10
272 independent reflections	k = 0→18
272 reflections with I > 2σ(I)	l = 0→8

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)] = 0.064	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.159	w = 1/[σ^2(Fo^2) + (0.1678P)^2 + 0.569P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max = 0.034
272 reflections	Δρmax = 0.53 e Å^−3
79 parameters	Δρmin = −0.45 e Å^−3
18 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.029 (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 > 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)
Na1	0.25	−0.01085 (9)	0.25	0.0265 (5)
Na2	0	0.25	0.25	0.0231 (5)
C1	0.2494 (4)	0.1623 (2)	0	0.0131 (10)
O1	0.1833 (3)	0.09055 (14)	0	0.0189 (7)
O2	0.3901 (3)	0.16505 (15)	0	0.0208 (9)
O3	0.1775 (3)	0.23251 (14)	0	0.0193 (8)
O4	0.5507 (7)	0.0347 (3)	0	0.034 (2)	0.49
O7	0.5082 (11)	0.0230 (4)	0.0962 (12)	0.025 (3)	0.26
O5	0.9115 (5)	0.1135 (2)	−0.0952 (6)	0.0245 (16)	0.5
O6	0.8398 (5)	0.1393 (3)	0.0940 (7)	0.0311 (17)	0.5
H6	0.765 (3)	0.184 (2)	0.074 (6)	0.05*	0.5
H4	0.493 (3)	0.0839 (12)	0.071 (5)	0.058*
H5	0.891 (6)	0.0523 (14)	−0.128 (6)	0.054*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Na1	0.0345 (9)	0.0172 (7)	0.0279 (11)	0	−0.0031 (8)	0
Na2	0.0183 (8)	0.0242 (7)	0.0269 (12)	0.0048 (6)	0.0014 (7)	−0.0002 (8)
C1	0.0110 (16)	0.0129 (16)	0.016 (3)	−0.0023 (13)	0	0
O1	0.0152 (11)	0.0187 (11)	0.023 (2)	−0.0023 (10)	0	0
O2	0.0158 (13)	0.0145 (12)	0.032 (3)	−0.0008 (10)	0	0
O3	0.0127 (11)	0.0198 (12)	0.025 (2)	0.0006 (10)	0	0
O4	0.021 (3)	0.007 (2)	0.075 (6)	−0.009 (2)	0	0
O7	0.042 (5)	0.024 (5)	0.010 (7)	0.022 (5)	0.001 (4)	0.010 (3)
O5	0.042 (2)	0.0166 (18)	0.015 (4)	−0.0032 (17)	0.0005 (19)	−0.0103 (16)
O6	0.036 (2)	0.028 (2)	0.029 (5)	0.0132 (19)	0.006 (2)	0.0110 (17)

Geometric parameters (Å, º)

Na1—O1^i	2.4067 (19)	O1—Na1^xv	2.4067 (19)
Na1—O1	2.4067 (19)	O2—Na2^xvi	2.3824 (17)
Na1—O6^ii	2.432 (4)	O2—Na2^xvii	2.3824 (17)
Na1—O6^iii	2.432 (4)	O3—Na2^xiii	2.367 (2)
Na1—O5^iv	2.438 (4)	O4—O7^xv	0.780 (9)
Na1—O5^v	2.438 (4)	O4—O7	0.780 (9)
Na1—O7^iii	2.467 (10)	O4—O7^iv	1.244 (9)
Na1—O7^ii	2.467 (10)	O4—O7^ii	1.244 (9)
Na1—O4^iii	2.523 (5)	O4—O4^iv	1.441 (11)
Na1—O4^iv	2.523 (5)	O4—Na1^ii	2.523 (5)
Na1—O7	2.653 (10)	O4—Na1^iv	2.523 (5)
Na1—O7^vi	2.653 (10)	O7—O7^ii	0.742 (13)
Na2—O3^vii	2.367 (2)	O7—O4^iv	1.244 (9)
Na2—O3	2.367 (2)	O7—O7^xv	1.298 (16)
Na2—O2^i	2.3824 (17)	O7—O7^iv	1.495 (16)
Na2—O2^viii	2.3824 (17)	O7—Na1^ii	2.467 (10)
Na2—O6^ix	2.521 (5)	O5—O6^xv	0.777 (6)
Na2—O6^x	2.521 (5)	O5—O5^xv	1.285 (8)
Na2—O5^xi	2.532 (4)	O5—O6	1.494 (6)
Na2—O5^xii	2.532 (4)	O5—Na1^iv	2.438 (4)
Na2—Na2^xiii	3.3735 (10)	O5—Na2^xviii	2.532 (4)
Na2—Na2^xiv	3.3735 (10)	O6—O5^xv	0.777 (6)
C1—O1	1.287 (4)	O6—O6^xv	1.268 (9)
C1—O3	1.293 (4)	O6—Na1^ii	2.432 (4)
C1—O2	1.298 (4)	O6—Na2^xix	2.521 (5)
O1^i—Na1—O1	96.50 (10)	O5^xi—Na2—O5^xii	180.00 (8)
O1^i—Na1—O6^ii	161.12 (12)	O3^vii—Na2—Na2^xiii	135.45 (5)
O1—Na1—O6^ii	99.52 (12)	O3—Na2—Na2^xiii	44.55 (5)
O1^i—Na1—O6^iii	99.52 (12)	O2^i—Na2—Na2^xiii	135.07 (4)
O1—Na1—O6^iii	161.12 (12)	O2^viii—Na2—Na2^xiii	44.93 (4)
O6^ii—Na1—O6^iii	66.8 (2)	O6^ix—Na2—Na2^xiii	65.32 (10)
O1^i—Na1—O5^iv	154.12 (12)	O6^x—Na2—Na2^xiii	114.68 (10)
O1—Na1—O5^iv	89.24 (11)	O5^xi—Na2—Na2^xiii	65.64 (9)
O6^ii—Na1—O5^iv	18.36 (13)	O5^xii—Na2—Na2^xiii	114.36 (9)
O6^iii—Na1—O5^iv	80.67 (16)	O3^vii—Na2—Na2^xiv	44.55 (5)
O1^i—Na1—O5^v	89.24 (11)	O3—Na2—Na2^xiv	135.45 (5)
O1—Na1—O5^v	154.12 (12)	O2^i—Na2—Na2^xiv	44.93 (4)
O6^ii—Na1—O5^v	80.67 (16)	O2^viii—Na2—Na2^xiv	135.07 (4)
O6^iii—Na1—O5^v	18.36 (13)	O6^ix—Na2—Na2^xiv	114.68 (10)
O5^iv—Na1—O5^v	96.54 (19)	O6^x—Na2—Na2^xiv	65.32 (10)
O1^i—Na1—O7^iii	89.32 (18)	O5^xi—Na2—Na2^xiv	114.36 (9)
O1—Na1—O7^iii	96.63 (19)	O5^xii—Na2—Na2^xiv	65.64 (9)
O6^ii—Na1—O7^iii	79.0 (2)	Na2^xiii—Na2—Na2^xiv	180
O6^iii—Na1—O7^iii	93.5 (2)	O1—C1—O3	120.9 (3)
O5^iv—Na1—O7^iii	64.9 (2)	O1—C1—O2	120.2 (3)
O5^v—Na1—O7^iii	108.7 (2)	O3—C1—O2	118.9 (3)
O1^i—Na1—O7^ii	96.63 (19)	C1—O1—Na1^xv	117.73 (14)
O1—Na1—O7^ii	89.32 (18)	C1—O1—Na1	117.73 (14)
O6^ii—Na1—O7^ii	93.5 (2)	Na1^xv—O1—Na1	88.99 (9)
O6^iii—Na1—O7^ii	79.0 (2)	C1—O2—Na2^xvi	116.38 (13)
O5^iv—Na1—O7^ii	108.7 (2)	C1—O2—Na2^xvii	116.38 (13)
O5^v—Na1—O7^ii	64.9 (2)	Na2^xvi—O2—Na2^xvii	90.14 (8)
O7^iii—Na1—O7^ii	171.1 (3)	C1—O3—Na2^xiii	117.06 (13)
O1^i—Na1—O4^iii	79.46 (12)	C1—O3—Na2	117.06 (13)
O1—Na1—O4^iii	112.44 (13)	Na2^xiii—O3—Na2	90.89 (10)
O6^ii—Na1—O4^iii	85.22 (16)	O7^xv—O4—O7	112.5 (16)
O6^iii—Na1—O4^iii	80.46 (16)	O7^xv—O4—O7^iv	34.2 (7)
O5^iv—Na1—O4^iii	75.05 (14)	O7—O4—O7^iv	92.3 (9)
O5^v—Na1—O4^iii	93.41 (15)	O7^xv—O4—O7^ii	92.3 (9)
O7^iii—Na1—O4^iii	17.9 (2)	O7—O4—O7^ii	34.2 (7)
O7^ii—Na1—O4^iii	158.15 (19)	O7^iv—O4—O7^ii	62.9 (8)
O1^i—Na1—O4^iv	112.44 (13)	O7^xv—O4—O4^iv	59.6 (7)
O1—Na1—O4^iv	79.46 (12)	O7—O4—O4^iv	59.6 (7)
O6^ii—Na1—O4^iv	80.46 (16)	O7^iv—O4—O4^iv	32.8 (4)
O6^iii—Na1—O4^iv	85.22 (16)	O7^ii—O4—O4^iv	32.8 (4)
O5^iv—Na1—O4^iv	93.41 (15)	O7^xv—O4—Na1^ii	152.5 (8)
O5^v—Na1—O4^iv	75.05 (14)	O7—O4—Na1^ii	77.0 (8)
O7^iii—Na1—O4^iv	158.15 (19)	O7^iv—O4—Na1^ii	123.9 (4)
O7^ii—Na1—O4^iv	17.9 (2)	O7^ii—O4—Na1^ii	82.0 (5)
O4^iii—Na1—O4^iv	162.8 (2)	O4^iv—O4—Na1^ii	111.1 (4)
O1^i—Na1—O7	84.86 (18)	O7^xv—O4—Na1^iv	77.0 (8)
O1—Na1—O7	79.69 (18)	O7—O4—Na1^iv	152.5 (8)
O6^ii—Na1—O7	107.7 (2)	O7^iv—O4—Na1^iv	82.0 (5)
O6^iii—Na1—O7	91.83 (19)	O7^ii—O4—Na1^iv	123.9 (4)
O5^iv—Na1—O7	121.01 (19)	O4^iv—O4—Na1^iv	111.1 (4)
O5^v—Na1—O7	75.71 (19)	Na1^ii—O4—Na1^iv	83.91 (19)
O7^iii—Na1—O7	172.69 (7)	O7^ii—O7—O4	109.5 (10)
O7^ii—Na1—O7	16.2 (3)	O7^ii—O7—O4^iv	36.3 (7)
O4^iii—Na1—O7	161.06 (19)	O4—O7—O4^iv	87.7 (9)
O4^iv—Na1—O7	27.67 (18)	O7^ii—O7—O7^xv	90.0000 (10)
O1^i—Na1—O7^vi	79.69 (18)	O4—O7—O7^xv	33.7 (8)
O1—Na1—O7^vi	84.86 (17)	O4^iv—O7—O7^xv	58.6 (4)
O6^ii—Na1—O7^vi	91.83 (19)	O7^ii—O7—O7^iv	60.2 (5)
O6^iii—Na1—O7^vi	107.7 (2)	O4—O7—O7^iv	56.2 (7)
O5^iv—Na1—O7^vi	75.71 (19)	O4^iv—O7—O7^iv	31.4 (4)
O5^v—Na1—O7^vi	121.01 (19)	O7^xv—O7—O7^iv	29.8 (5)
O7^iii—Na1—O7^vi	16.2 (3)	O7^ii—O7—Na1^ii	96.2 (14)
O7^ii—Na1—O7^vi	172.69 (7)	O4—O7—Na1^ii	85.1 (9)
O4^iii—Na1—O7^vi	27.67 (18)	O4^iv—O7—Na1^ii	123.9 (5)
O4^iv—Na1—O7^vi	161.06 (19)	O7^xv—O7—Na1^ii	114.9 (2)
O7—Na1—O7^vi	156.7 (3)	O7^iv—O7—Na1^ii	114.8 (8)
O3^vii—Na2—O3	180	O7^ii—O7—Na1	67.6 (14)
O3^vii—Na2—O2^i	81.71 (7)	O4—O7—Na1	145.5 (10)
O3—Na2—O2^i	98.29 (7)	O4^iv—O7—Na1	70.4 (5)
O3^vii—Na2—O2^viii	98.29 (7)	O7^xv—O7—Na1	113.03 (18)
O3—Na2—O2^viii	81.71 (7)	O7^iv—O7—Na1	98.7 (8)
O2^i—Na2—O2^viii	180	Na1^ii—O7—Na1	129.1 (3)
O3^vii—Na2—O6^ix	88.45 (12)	O6^xv—O5—O5^xv	89.4 (4)
O3—Na2—O6^ix	91.55 (12)	O6^xv—O5—O6	58.1 (5)
O2^i—Na2—O6^ix	98.86 (12)	O5^xv—O5—O6	31.3 (2)
O2^viii—Na2—O6^ix	81.14 (12)	O6^xv—O5—Na1^iv	80.4 (4)
O3^vii—Na2—O6^x	91.55 (12)	O5^xv—O5—Na1^iv	115.37 (10)
O3—Na2—O6^x	88.45 (12)	O6—O5—Na1^iv	106.1 (3)
O2^i—Na2—O6^x	81.14 (12)	O6^xv—O5—Na2^xviii	80.3 (4)
O2^viii—Na2—O6^x	98.86 (12)	O5^xv—O5—Na2^xviii	114.36 (9)
O6^ix—Na2—O6^x	180.00 (13)	O6—O5—Na2^xviii	105.2 (2)
O3^vii—Na2—O5^xi	99.81 (11)	Na1^iv—O5—Na2^xviii	125.97 (17)
O3—Na2—O5^xi	80.19 (11)	O5^xv—O6—O6^xv	90.6 (4)
O2^i—Na2—O5^xi	87.09 (10)	O5^xv—O6—O5	59.3 (5)
O2^viii—Na2—O5^xi	92.92 (10)	O6^xv—O6—O5	31.3 (2)
O6^ix—Na2—O5^xi	17.69 (12)	O5^xv—O6—Na1^ii	81.2 (4)
O6^x—Na2—O5^xi	162.31 (13)	O6^xv—O6—Na1^ii	115.64 (11)
O3^vii—Na2—O5^xii	80.19 (11)	O5—O6—Na1^ii	107.0 (3)
O3—Na2—O5^xii	99.81 (11)	O5^xv—O6—Na2^xix	82.0 (5)
O2^i—Na2—O5^xii	92.92 (10)	O6^xv—O6—Na2^xix	114.68 (10)
O2^viii—Na2—O5^xii	87.08 (10)	O5—O6—Na2^xix	106.7 (3)
O6^ix—Na2—O5^xii	162.31 (13)	Na1^ii—O6—Na2^xix	126.75 (19)
O6^x—Na2—O5^xii	17.69 (13)

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

(carskap)

Crystal data

CH3Na2O6	F(000) = 632
Mr = 157.01	Dx = 2.144 Mg m^−3
Orthorhombic, Cmca	Cu Kα radiation, λ = 1.5418 Å
Hall symbol: -C 2ac 2	Cell parameters from 20 reflections
a = 9.183 (1) Å	θ = 0–0°
b = 15.745 (1) Å	µ = 3.45 mm^−1
c = 6.730 (1) Å	T = 293 K
V = 973.07 (19) Å^3	Plate, colourless
Z = 8	0.11 × 0.08 × 0.04 mm

Data collection

Graphite monochromator	θmax = 70.0°, θmin = 5.6°
487 measured reflections	h = 0→11
486 independent reflections	k = 0→16
486 reflections with I > 2σ(I)	l = 0→8

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.032	w = 1/[σ^2(Fo^2) + (0.0468P)^2 + 0.7182P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.086	(Δ/σ)max = 0.003
S = 1.16	Δρmax = 0.18 e Å^−3
486 reflections	Δρmin = −0.19 e Å^−3
110 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
7 restraints	Extinction coefficient: 0.0017 (4)
Primary atom site location: structure-invariant direct methods	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Secondary atom site location: difference Fourier map	Absolute structure parameter: 0.0 (4)

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)
Na1	0.7503 (3)	0.01083 (7)	0.3223 (5)	0.0288 (4)
Na2	0.4992 (3)	0.2501 (2)	0.3216 (5)	0.0247 (4)
C1	0.7496 (3)	0.33812 (16)	0.0719 (9)	0.0151 (6)
O1	0.6769 (2)	0.26793 (12)	0.0794 (9)	0.0224 (5)
O2	0.6825 (2)	0.40948 (12)	0.0728 (9)	0.0247 (5)
O3	0.8894 (2)	0.33478 (12)	0.0773 (10)	0.0245 (5)
O11	0.9118 (10)	0.1172 (6)	−0.0208 (13)	0.0264 (17)	0.5
O12	0.8451 (12)	0.1394 (6)	0.1670 (14)	0.0284 (19)	0.5
O21	0.8344 (11)	0.1362 (7)	−0.0184 (14)	0.0285 (17)	0.5
O22	0.9087 (10)	0.1086 (6)	0.1710 (14)	0.029 (2)	0.5
O31	0.5199 (15)	0.0261 (6)	0.1648 (16)	0.056 (4)	0.5
O32	0.5449 (13)	0.0321 (6)	0.042 (2)	0.051 (3)	0.5
H11	1.004	0.113	0.025	0.04*	0.5
H12	0.788	0.188	0.125	0.04*	0.5
H21	0.792	0.188	0.025	0.04*	0.5
H22	1.01	0.11	0.125	0.04*	0.5
H31	0.471	0.075	0.12	0.04*	0.5
H32	0.479	0.079	0.045	0.04*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Na1	0.0365 (7)	0.0224 (7)	0.0274 (7)	−0.0031 (11)	0.0027 (5)	−0.0061 (15)
Na2	0.0232 (6)	0.0286 (7)	0.0224 (6)	−0.0031 (4)	0.0009 (4)	−0.0007 (5)
C1	0.0138 (11)	0.0145 (12)	0.0170 (13)	0.0007 (9)	−0.003 (2)	−0.003 (2)
O1	0.0197 (10)	0.0175 (11)	0.0302 (11)	−0.0012 (7)	0.0028 (19)	0.007 (2)
O2	0.0217 (10)	0.0179 (10)	0.0346 (12)	0.0007 (7)	−0.008 (2)	−0.003 (3)
O3	0.0167 (9)	0.0207 (11)	0.0362 (12)	0.0007 (7)	−0.0056 (19)	−0.0025 (19)
O11	0.022 (4)	0.023 (4)	0.034 (4)	0.012 (3)	−0.005 (3)	−0.010 (3)
O12	0.032 (5)	0.015 (4)	0.038 (5)	0.001 (4)	0.004 (4)	0.017 (4)
O21	0.022 (4)	0.032 (5)	0.032 (5)	0.007 (4)	−0.003 (3)	0.004 (4)
O22	0.022 (4)	0.029 (5)	0.036 (4)	−0.006 (4)	−0.003 (4)	0.011 (3)
O31	0.069 (7)	0.033 (6)	0.067 (6)	0.021 (6)	−0.038 (7)	−0.014 (4)
O32	0.051 (4)	0.025 (4)	0.076 (7)	0.015 (3)	0.061 (5)	0.024 (4)

Geometric parameters (Å, º)

Na1—O22	2.350 (9)	O1—Na2^viii	2.389 (6)
Na1—O21^i	2.377 (10)	O2—Na1^ix	2.398 (6)
Na1—O31	2.379 (12)	O2—Na1^x	2.403 (6)
Na1—O2^ii	2.398 (6)	O3—Na2^xi	2.346 (6)
Na1—O2^iii	2.403 (6)	O3—Na2^v	2.405 (6)
Na1—O32^i	2.417 (8)	O11—O21	0.772 (10)
Na1—O12	2.439 (9)	O11—O22	1.298 (7)
Na1—O11^i	2.477 (9)	O11—O12	1.447 (12)
Na1—O32	2.688 (17)	O11—Na1^v	2.477 (9)
Na1—O31^iv	2.760 (16)	O11—Na2^v	2.484 (11)
Na1—Na1^v	3.3650 (5)	O12—O22	0.760 (11)
Na1—Na1^i	3.3650 (5)	O12—O21	1.253 (7)
Na2—O1	2.324 (6)	O12—Na2^xi	2.471 (10)
Na2—O3^vi	2.346 (6)	O21—O22	1.510 (12)
Na2—O1^vii	2.389 (6)	O21—Na1^v	2.377 (10)
Na2—O3^i	2.405 (6)	O21—Na2^v	2.591 (10)
Na2—O12^vi	2.471 (10)	O22—Na2^xi	2.582 (11)
Na2—O11^i	2.484 (11)	O31—O32	0.861 (12)
Na2—O22^vi	2.582 (11)	O31—O31^iv	0.90 (2)
Na2—O21^i	2.591 (10)	O31—O32^iv	1.368 (8)
Na2—Na2^viii	3.3650 (5)	O31—Na1^iv	2.760 (16)
Na2—Na2^vii	3.3650 (5)	O32—O32^iv	1.30 (2)
C1—O2	1.282 (3)	O32—O31^iv	1.368 (8)
C1—O3	1.286 (3)	O32—Na1^v	2.417 (8)
C1—O1	1.292 (3)
O22—Na1—O21^i	81.6 (3)	O11^i—Na2—O21^i	17.3 (2)
O22—Na1—O31	106.9 (4)	O22^vi—Na2—O21^i	161.7 (4)
O21^i—Na1—O31	80.0 (3)	O1—Na2—Na2^viii	45.21 (14)
O22—Na1—O2^ii	88.4 (3)	O3^vi—Na2—Na2^viii	45.62 (15)
O21^i—Na1—O2^ii	162.3 (3)	O1^vii—Na2—Na2^viii	136.83 (18)
O31—Na1—O2^ii	89.1 (3)	O3^i—Na2—Na2^viii	135.6 (2)
O22—Na1—O2^iii	154.1 (3)	O12^vi—Na2—Na2^viii	65.3 (3)
O21^i—Na1—O2^iii	98.6 (3)	O11^i—Na2—Na2^viii	115.1 (3)
O31—Na1—O2^iii	98.6 (3)	O22^vi—Na2—Na2^viii	67.0 (2)
O2^ii—Na1—O2^iii	96.66 (8)	O21^i—Na2—Na2^viii	114.3 (3)
O22—Na1—O32^i	72.1 (4)	O1—Na2—Na2^vii	134.30 (19)
O21^i—Na1—O32^i	82.1 (4)	O3^vi—Na2—Na2^vii	134.6 (2)
O31—Na1—O32^i	162.1 (4)	O1^vii—Na2—Na2^vii	43.66 (13)
O2^ii—Na1—O32^i	108.7 (4)	O3^i—Na2—Na2^vii	44.20 (14)
O2^iii—Na1—O32^i	82.2 (3)	O12^vi—Na2—Na2^vii	115.1 (3)
O22—Na1—O12	18.1 (3)	O11^i—Na2—Na2^vii	64.6 (2)
O21^i—Na1—O12	67.70 (17)	O22^vi—Na2—Na2^vii	113.3 (3)
O31—Na1—O12	92.5 (4)	O21^i—Na2—Na2^vii	65.2 (2)
O2^ii—Na1—O12	99.2 (3)	Na2^viii—Na2—Na2^vii	179.47 (18)
O2^iii—Na1—O12	160.8 (3)	O2—C1—O3	121.1 (2)
O32^i—Na1—O12	82.5 (3)	O2—C1—O1	120.1 (2)
O22—Na1—O11^i	96.54 (19)	O3—C1—O1	118.7 (2)
O21^i—Na1—O11^i	18.1 (2)	C1—O1—Na2	119.6 (4)
O31—Na1—O11^i	65.6 (3)	C1—O1—Na2^viii	115.0 (3)
O2^ii—Na1—O11^i	154.6 (3)	Na2—O1—Na2^viii	91.13 (7)
O2^iii—Na1—O11^i	89.7 (3)	C1—O2—Na1^ix	117.6 (3)
O32^i—Na1—O11^i	96.5 (4)	C1—O2—Na1^x	117.0 (3)
O12—Na1—O11^i	80.5 (3)	Na1^ix—O2—Na1^x	89.00 (7)
O22—Na1—O32	92.8 (3)	C1—O3—Na2^xi	118.2 (4)
O21^i—Na1—O32	89.1 (3)	C1—O3—Na2^v	115.3 (3)
O31—Na1—O32	18.3 (3)	Na2^xi—O3—Na2^v	90.17 (6)
O2^ii—Na1—O32	76.8 (2)	O21—O11—O22	90.0 (10)
O2^iii—Na1—O32	113.1 (2)	O21—O11—O12	59.9 (8)
O32^i—Na1—O32	163.5 (4)	O22—O11—O12	31.6 (5)
O12—Na1—O32	81.2 (4)	O21—O11—Na1^v	73.6 (10)
O11^i—Na1—O32	78.1 (3)	O22—O11—Na1^v	109.9 (9)
O22—Na1—O31^iv	121.9 (4)	O12—O11—Na1^v	106.3 (7)
O21^i—Na1—O31^iv	93.1 (4)	O21—O11—Na2^v	89.2 (10)
O31—Na1—O31^iv	18.3 (4)	O22—O11—Na2^v	121.3 (8)
O2^ii—Na1—O31^iv	79.8 (2)	O12—O11—Na2^v	108.0 (5)
O2^iii—Na1—O31^iv	84.1 (2)	Na1^v—O11—Na2^v	125.8 (4)
O32^i—Na1—O31^iv	164.6 (5)	O22—O12—O21	94.0 (14)
O12—Na1—O31^iv	109.3 (4)	O22—O12—O11	63.3 (10)
O11^i—Na1—O31^iv	76.5 (3)	O21—O12—O11	32.2 (6)
O32—Na1—O31^iv	29.04 (17)	O22—O12—Na1	74.3 (10)
O22—Na1—Na1^v	64.4 (3)	O21—O12—Na1	111.4 (9)
O21^i—Na1—Na1^v	116.8 (3)	O11—O12—Na1	108.9 (6)
O31—Na1—Na1^v	63.4 (4)	O22—O12—Na2^xi	89.7 (10)
O2^ii—Na1—Na1^v	45.57 (14)	O21—O12—Na2^xi	119.5 (9)
O2^iii—Na1—Na1^v	134.50 (14)	O11—O12—Na2^xi	107.2 (7)
O32^i—Na1—Na1^v	127.9 (4)	Na1—O12—Na2^xi	127.5 (5)
O12—Na1—Na1^v	64.7 (3)	O11—O21—O12	87.9 (12)
O11^i—Na1—Na1^v	115.2 (3)	O11—O21—O22	59.3 (8)
O32—Na1—Na1^v	45.38 (19)	O12—O21—O22	30.2 (6)
O31^iv—Na1—Na1^v	67.3 (2)	O11—O21—Na1^v	88.3 (11)
O22—Na1—Na1^i	115.7 (3)	O12—O21—Na1^v	120.6 (9)
O21^i—Na1—Na1^i	63.2 (3)	O22—O21—Na1^v	106.8 (7)
O31—Na1—Na1^i	116.4 (3)	O11—O21—Na2^v	73.5 (10)
O2^ii—Na1—Na1^i	134.50 (15)	O12—O21—Na2^v	109.9 (9)
O2^iii—Na1—Na1^i	45.43 (14)	O22—O21—Na2^v	106.5 (6)
O32^i—Na1—Na1^i	52.3 (4)	Na1^v—O21—Na2^v	125.5 (5)
O12—Na1—Na1^i	115.4 (3)	O12—O22—O11	85.2 (11)
O11^i—Na1—Na1^i	64.7 (3)	O12—O22—O21	55.9 (9)
O32—Na1—Na1^i	134.4 (2)	O11—O22—O21	30.7 (5)
O31^iv—Na1—Na1^i	112.5 (2)	O12—O22—Na1	87.6 (10)
Na1^v—Na1—Na1^i	179.82 (19)	O11—O22—Na1	120.9 (9)
O1—Na2—O3^vi	83.0 (2)	O21—O22—Na1	105.9 (7)
O1—Na2—O1^vii	178.0 (3)	O12—O22—Na2^xi	73.2 (10)
O3^vi—Na2—O1^vii	98.65 (15)	O11—O22—Na2^xi	107.1 (8)
O1—Na2—O3^i	97.84 (15)	O21—O22—Na2^xi	103.2 (6)
O3^vi—Na2—O3^i	178.7 (3)	Na1—O22—Na2^xi	126.4 (4)
O1^vii—Na2—O3^i	80.4 (2)	O32—O31—O31^iv	102.1 (13)
O1—Na2—O12^vi	91.3 (3)	O32—O31—O32^iv	67.2 (18)
O3^vi—Na2—O12^vi	82.0 (3)	O31^iv—O31—O32^iv	38.0 (6)
O1^vii—Na2—O12^vi	90.1 (3)	O32—O31—Na1	101.6 (18)
O3^i—Na2—O12^vi	98.9 (3)	O31^iv—O31—Na1	105.6 (14)
O1—Na2—O11^i	99.8 (2)	O32^iv—O31—Na1	126.0 (4)
O3^vi—Na2—O11^i	87.7 (2)	O32—O31—Na1^iv	129.1 (17)
O1^vii—Na2—O11^i	79.2 (3)	O31^iv—O31—Na1^iv	56.1 (14)
O3^i—Na2—O11^i	91.2 (3)	O32^iv—O31—Na1^iv	72.5 (6)
O12^vi—Na2—O11^i	163.9 (4)	Na1—O31—Na1^iv	127.4 (5)
O1—Na2—O22^vi	81.2 (2)	O31—O32—O32^iv	75.3 (15)
O3^vi—Na2—O22^vi	94.5 (3)	O31—O32—O31^iv	40.0 (13)
O1^vii—Na2—O22^vi	99.8 (2)	O32^iv—O32—O31^iv	37.5 (6)
O3^i—Na2—O22^vi	86.6 (3)	O31—O32—Na1^v	141.1 (18)
O12^vi—Na2—O22^vi	17.1 (2)	O32^iv—O32—Na1^v	112.6 (6)
O11^i—Na2—O22^vi	177.7 (4)	O31^iv—O32—Na1^v	127.9 (4)
O1—Na2—O21^i	87.8 (2)	O31—O32—Na1	60.1 (16)
O3^vi—Na2—O21^i	98.6 (3)	O32^iv—O32—Na1	110.3 (6)
O1^vii—Na2—O21^i	90.9 (3)	O31^iv—O32—Na1	78.4 (6)
O3^i—Na2—O21^i	80.5 (3)	Na1^v—O32—Na1	82.3 (4)
O12^vi—Na2—O21^i	178.8 (5)

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

(carob)

Crystal data

CH3Na2O6	F(000) = 632
Mr = 157.01	Dx = 2.144 Mg m^−3
Orthorhombic, Cmca	Cu Kα radiation, λ = 1.5418 Å
Hall symbol: -C 2ac 2	Cell parameters from 20 reflections
a = 6.7300 (4) Å	θ = 0–0°
b = 15.7450 (11) Å	µ = 3.45 mm^−1
c = 9.1830 (7) Å	T = 293 K
V = 973.07 (12) Å^3	Plate, colourless
Z = 8	0.08 × 0.07 × 0.04 mm

Data collection

Graphite monochromator	θmax = 70.0°, θmin = 5.6°
487 measured reflections	h = 0→8
486 independent reflections	k = −16→0
486 reflections with I > 2σ(I)	l = 0→11

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)] = 0.038	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.087	w = 1/[σ^2(Fo^2) + (0.0279P)^2 + 1.3823P] where P = (Fo^2 + 2Fc^2)/3
S = 1.33	(Δ/σ)max = 0.028
486 reflections	Δρmax = 0.19 e Å^−3
79 parameters	Δρmin = −0.23 e Å^−3
4 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00173 (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	Occ. (<1)
C1	0	0.33796 (12)	0.2497 (2)	0.0140 (4)
Na1	0.25	0.01089 (5)	0.25	0.0282 (2)
Na2	0.25	0.25	0	0.0244 (2)
O1	0	0.26783 (9)	0.17659 (16)	0.0221 (4)
O2	0	0.40938 (9)	0.18240 (16)	0.0240 (4)
O3	0	0.33476 (9)	0.38948 (16)	0.0236 (4)
O11	0.0922 (4)	0.13799 (13)	0.3398 (3)	0.0280 (5)	0.5
O12	−0.0957 (4)	0.11333 (14)	0.4099 (2)	0.0280 (5)	0.5
O31	0.0909 (7)	0.0239 (2)	0.0137 (5)	0.0335 (13)	0.274 (3)
O41	0	0.0353 (3)	0.0556 (5)	0.0372 (14)	0.451 (5)
H11	0.05	0.1874 (14)	0.280 (3)	0.04*	0.5
H12	−0.049 (5)	0.104 (2)	0.512 (2)	0.04*	0.5
H31	0.05	0.0773 (13)	−0.027 (3)	0.04*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0146 (8)	0.0142 (9)	0.0132 (8)	0	0	0.0000 (8)
Na1	0.0272 (4)	0.0219 (4)	0.0356 (5)	0	0.0030 (4)	0
Na2	0.0218 (4)	0.0280 (4)	0.0235 (4)	−0.0007 (4)	0.0015 (4)	−0.0036 (3)
O1	0.0301 (8)	0.0168 (7)	0.0193 (7)	0	0	−0.0024 (6)
O2	0.0340 (8)	0.0182 (7)	0.0199 (7)	0	0	0.0012 (6)
O3	0.0340 (8)	0.0201 (7)	0.0169 (7)	0	0	0.0002 (6)
O11	0.0328 (11)	0.0258 (11)	0.0253 (10)	0.0077 (10)	0.0054 (10)	0.0046 (9)
O12	0.0323 (11)	0.0320 (12)	0.0198 (10)	−0.0096 (11)	−0.0002 (10)	0.0029 (9)
O31	0.044 (2)	0.023 (3)	0.033 (2)	−0.0048 (17)	−0.019 (2)	0.000 (2)
O41	0.073 (4)	0.019 (2)	0.020 (2)	0	0	−0.0004 (16)

Geometric parameters (Å, º)

C1—O3	1.284 (2)	O2—Na1^xiv	2.4022 (12)
C1—O2	1.283 (2)	O3—Na2^iii	2.3752 (10)
C1—O1	1.292 (2)	O3—Na2^xv	2.3752 (10)
Na1—O2^i	2.4022 (12)	O11—O12^iv	0.751 (3)
Na1—O2^ii	2.4022 (12)	O11—O11^iv	1.241 (5)
Na1—O11^iii	2.411 (2)	O11—O12	1.471 (3)
Na1—O11	2.411 (2)	O11—Na2^iii	2.530 (2)
Na1—O12^iv	2.416 (2)	O11—H11	0.99 (2)
Na1—O12^v	2.416 (2)	O12—O11^iv	0.751 (3)
Na1—O31^iii	2.428 (5)	O12—O12^iv	1.288 (5)
Na1—O31	2.428 (5)	O12—Na1^xvi	2.416 (2)
Na1—O41^v	2.483 (3)	O12—Na2^xv	2.529 (2)
Na1—O41	2.483 (3)	O12—H12	1.00 (2)
Na1—O31^vi	2.704 (5)	O31—O41	0.744 (5)
Na1—O31^vii	2.704 (5)	O31—O31^vi	0.795 (7)
Na2—O1	2.3536 (10)	O31—O31^iv	1.224 (9)
Na2—O1^viii	2.3536 (10)	O31—O41^xvii	1.284 (5)
Na2—O3^v	2.3752 (10)	O31—O31^xvii	1.459 (9)
Na2—O3^ix	2.3752 (10)	O31—Na1^xviii	2.704 (5)
Na2—O12^ix	2.529 (2)	O31—H31	0.960 (19)
Na2—O12^v	2.529 (2)	O41—O31^iv	0.744 (5)
Na2—O11^x	2.530 (2)	O41—O31^xvii	1.284 (5)
Na2—O11^iii	2.530 (2)	O41—O31^vi	1.284 (5)
Na2—Na2^xi	3.3650 (2)	O41—O41^xvii	1.508 (8)
Na2—Na2^xii	3.3650 (2)	O41—Na1^xvi	2.483 (3)
O1—Na2^xi	2.3536 (10)	O41—H31	1.06 (2)
O2—Na1^xiii	2.4022 (12)
O3—C1—O2	121.04 (18)	O1—Na2—Na2^xii	135.63 (3)
O3—C1—O1	119.06 (17)	O1^viii—Na2—Na2^xii	44.37 (3)
O2—C1—O1	119.90 (18)	O3^v—Na2—Na2^xii	44.90 (3)
O2^i—Na1—O2^ii	96.58 (6)	O3^ix—Na2—Na2^xii	135.10 (3)
O2^i—Na1—O11^iii	161.65 (7)	O12^ix—Na2—Na2^xii	114.25 (5)
O2^ii—Na1—O11^iii	98.93 (6)	O12^v—Na2—Na2^xii	65.75 (5)
O2^i—Na1—O11	98.93 (6)	O11^x—Na2—Na2^xii	114.82 (5)
O2^ii—Na1—O11	161.65 (7)	O11^iii—Na2—Na2^xii	65.18 (5)
O11^iii—Na1—O11	67.81 (11)	Na2^xi—Na2—Na2^xii	180
O2^i—Na1—O12^iv	89.20 (7)	C1—O1—Na2^xi	117.38 (8)
O2^ii—Na1—O12^iv	154.48 (6)	C1—O1—Na2	117.38 (8)
O11^iii—Na1—O12^iv	80.98 (9)	Na2^xi—O1—Na2	91.26 (5)
O11—Na1—O12^iv	17.91 (7)	C1—O2—Na1^xiii	117.30 (8)
O2^i—Na1—O12^v	154.48 (6)	C1—O2—Na1^xiv	117.30 (8)
O2^ii—Na1—O12^v	89.20 (7)	Na1^xiii—O2—Na1^xiv	88.92 (6)
O11^iii—Na1—O12^v	17.91 (7)	C1—O3—Na2^iii	116.68 (8)
O11—Na1—O12^v	80.98 (9)	C1—O3—Na2^xv	116.68 (8)
O12^iv—Na1—O12^v	96.22 (11)	Na2^iii—O3—Na2^xv	90.20 (5)
O2^i—Na1—O31^iii	97.71 (11)	O12^iv—O11—O11^iv	91.8 (3)
O2^ii—Na1—O31^iii	88.76 (11)	O12^iv—O11—O12	61.1 (3)
O11^iii—Na1—O31^iii	92.37 (11)	O11^iv—O11—O12	30.71 (12)
O11—Na1—O31^iii	79.53 (11)	O12^iv—O11—Na1	81.4 (2)
O12^iv—Na1—O31^iii	65.80 (12)	O11^iv—O11—Na1	116.14 (6)
O12^v—Na1—O31^iii	107.28 (12)	O12—O11—Na1	108.02 (15)
O2^i—Na1—O31	88.76 (11)	O12^iv—O11—Na2^iii	81.3 (3)
O2^ii—Na1—O31	97.71 (11)	O11^iv—O11—Na2^iii	114.82 (5)
O11^iii—Na1—O31	79.53 (11)	O12—O11—Na2^iii	106.90 (14)
O11—Na1—O31	92.37 (11)	Na1—O11—Na2^iii	126.34 (10)
O12^iv—Na1—O31	107.28 (12)	O12^iv—O11—H11	152.3 (15)
O12^v—Na1—O31	65.80 (12)	O11^iv—O11—H11	73.4 (4)
O31^iii—Na1—O31	170.31 (17)	O12—O11—H11	101.6 (6)
O2^i—Na1—O41^v	113.05 (9)	Na1—O11—H11	126.0 (16)
O2^ii—Na1—O41^v	79.28 (8)	Na2^iii—O11—H11	83.9 (15)
O11^iii—Na1—O41^v	79.60 (11)	O11^iv—O12—O12^iv	88.2 (3)
O11—Na1—O41^v	85.65 (10)	O11^iv—O12—O11	57.5 (3)
O12^iv—Na1—O41^v	75.59 (9)	O12^iv—O12—O11	30.71 (12)
O12^v—Na1—O41^v	92.44 (10)	O11^iv—O12—Na1^xvi	80.7 (2)
O31^iii—Na1—O41^v	17.38 (12)	O12^iv—O12—Na1^xvi	115.46 (6)
O31—Na1—O41^v	158.16 (12)	O11—O12—Na1^xvi	106.27 (14)
O2^i—Na1—O41	79.28 (8)	O11^iv—O12—Na2^xv	81.6 (3)
O2^ii—Na1—O41	113.05 (9)	O12^iv—O12—Na2^xv	114.25 (5)
O11^iii—Na1—O41	85.65 (10)	O11—O12—Na2^xv	105.76 (14)
O11—Na1—O41	79.60 (11)	Na1^xvi—O12—Na2^xv	126.20 (10)
O12^iv—Na1—O41	92.44 (10)	O11^iv—O12—H12	150 (2)
O12^v—Na1—O41	75.59 (9)	O12^iv—O12—H12	72 (2)
O31^iii—Na1—O41	158.16 (12)	O11—O12—H12	100 (2)
O31—Na1—O41	17.38 (12)	Na1^xvi—O12—H12	127.6 (19)
O41^v—Na1—O41	162.23 (19)	Na2^xv—O12—H12	86.7 (18)
O2^i—Na1—O31^vi	79.59 (10)	O41—O31—O31^vi	113.0 (6)
O2^ii—Na1—O31^vi	84.89 (9)	O41—O31—O31^iv	34.7 (4)
O11^iii—Na1—O31^vi	92.07 (10)	O31^vi—O31—O31^iv	90.0000 (10)
O11—Na1—O31^vi	107.48 (10)	O41—O31—O41^xvii	92.2 (6)
O12^iv—Na1—O31^vi	120.63 (10)	O31^vi—O31—O41^xvii	32.2 (3)
O12^v—Na1—O31^vi	76.19 (10)	O31^iv—O31—O41^xvii	61.5 (2)
O31^iii—Na1—O31^vi	172.75 (4)	O41—O31—O31^xvii	61.5 (5)
O31—Na1—O31^vi	16.72 (16)	O31^vi—O31—O31^xvii	57.0 (3)
O41^v—Na1—O31^vi	160.66 (11)	O31^iv—O31—O31^xvii	33.0 (3)
O41—Na1—O31^vi	28.24 (11)	O41^xvii—O31—O31^xvii	30.6 (2)
O2^i—Na1—O31^vii	84.89 (9)	O41—O31—Na1	85.5 (5)
O2^ii—Na1—O31^vii	79.59 (10)	O31^vi—O31—Na1	101.8 (6)
O11^iii—Na1—O31^vii	107.48 (10)	O31^iv—O31—Na1	116.16 (12)
O11—Na1—O31^vii	92.07 (10)	O41^xvii—O31—Na1	126.3 (3)
O12^iv—Na1—O31^vii	76.19 (10)	O31^xvii—O31—Na1	118.7 (4)
O12^v—Na1—O31^vii	120.63 (10)	O41—O31—Na1^xviii	146.7 (5)
O31^iii—Na1—O31^vii	16.72 (16)	O31^vi—O31—Na1^xviii	61.5 (6)
O31—Na1—O31^vii	172.75 (4)	O31^iv—O31—Na1^xviii	113.32 (10)
O41^v—Na1—O31^vii	28.24 (11)	O41^xvii—O31—Na1^xviii	66.3 (3)
O41—Na1—O31^vii	160.66 (11)	O31^xvii—O31—Na1^xviii	94.2 (4)
O31^vi—Na1—O31^vii	156.61 (16)	Na1—O31—Na1^xviii	127.49 (19)
O1—Na2—O1^viii	180	O41—O31—H31	75.8 (11)
O1—Na2—O3^v	98.34 (4)	O31^vi—O31—H31	135.0 (18)
O1^viii—Na2—O3^v	81.66 (4)	O31^iv—O31—H31	73.3 (4)
O1—Na2—O3^ix	81.66 (4)	O41^xvii—O31—H31	107.8 (14)
O1^viii—Na2—O3^ix	98.34 (4)	O31^xvii—O31—H31	98.3 (8)
O3^v—Na2—O3^ix	180	Na1—O31—H31	123.2 (16)
O1—Na2—O12^ix	80.24 (6)	Na1^xviii—O31—H31	86.7 (15)
O1^viii—Na2—O12^ix	99.76 (6)	O31^iv—O41—O31	110.7 (9)
O3^v—Na2—O12^ix	87.29 (6)	O31^iv—O41—O31^xvii	34.7 (4)
O3^ix—Na2—O12^ix	92.71 (6)	O31—O41—O31^xvii	87.8 (6)
O1—Na2—O12^v	99.76 (6)	O31^iv—O41—O31^vi	87.8 (6)
O1^viii—Na2—O12^v	80.24 (6)	O31—O41—O31^vi	34.7 (4)
O3^v—Na2—O12^v	92.71 (6)	O31^xvii—O41—O31^vi	56.9 (5)
O3^ix—Na2—O12^v	87.29 (6)	O31^iv—O41—O41^xvii	58.3 (4)
O12^ix—Na2—O12^v	180.00 (5)	O31—O41—O41^xvii	58.3 (4)
O1—Na2—O11^x	90.99 (6)	O31^xvii—O41—O41^xvii	29.6 (3)
O1^viii—Na2—O11^x	89.01 (6)	O31^vi—O41—O41^xvii	29.6 (3)
O3^v—Na2—O11^x	98.86 (6)	O31^iv—O41—Na1	153.0 (6)
O3^ix—Na2—O11^x	81.14 (6)	O31—O41—Na1	77.1 (4)
O12^ix—Na2—O11^x	17.09 (6)	O31^xvii—O41—Na1	124.6 (3)
O12^v—Na2—O11^x	162.91 (6)	O31^vi—O41—Na1	85.5 (3)
O1—Na2—O11^iii	89.01 (6)	O41^xvii—O41—Na1	111.9 (3)
O1^viii—Na2—O11^iii	90.99 (6)	O31^iv—O41—Na1^xvi	77.1 (4)
O3^v—Na2—O11^iii	81.14 (6)	O31—O41—Na1^xvi	153.0 (6)
O3^ix—Na2—O11^iii	98.86 (6)	O31^xvii—O41—Na1^xvi	85.5 (3)
O12^ix—Na2—O11^iii	162.91 (6)	O31^vi—O41—Na1^xvi	124.6 (3)
O12^v—Na2—O11^iii	17.09 (6)	O41^xvii—O41—Na1^xvi	111.9 (3)
O11^x—Na2—O11^iii	180.00 (7)	Na1—O41—Na1^xvi	85.30 (13)
O1—Na2—Na2^xi	44.37 (3)	O31^iv—O41—H31	92.4 (10)
O1^viii—Na2—Na2^xi	135.63 (3)	O31—O41—H31	61.3 (9)
O3^v—Na2—Na2^xi	135.10 (3)	O31^xvii—O41—H31	104.5 (14)
O3^ix—Na2—Na2^xi	44.90 (3)	O31^vi—O41—H31	87.0 (12)
O12^ix—Na2—Na2^xi	65.75 (5)	O41^xvii—O41—H31	88.6 (15)
O12^v—Na2—Na2^xi	114.25 (5)	Na1—O41—H31	113.3 (7)
O11^x—Na2—Na2^xi	65.18 (5)	Na1^xvi—O41—H31	145.6 (9)
O11^iii—Na2—Na2^xi	114.82 (5)
O3—C1—O1—Na2^xi	126.38 (7)	O31^iii—Na1—O31—O41^xvii	−165.0 (4)
O2—C1—O1—Na2^xi	−53.62 (7)	O41^v—Na1—O31—O41^xvii	143.9 (3)
O3—C1—O1—Na2	−126.38 (7)	O41—Na1—O31—O41^xvii	−89.4 (7)
O2—C1—O1—Na2	53.62 (7)	O31^vi—Na1—O31—O41^xvii	23.2 (4)
O1^viii—Na2—O1—C1	−6E1 (10)	O31^vii—Na1—O31—O41^xvii	−4.1 (10)
O3^v—Na2—O1—C1	28.96 (12)	O2^i—Na1—O31—O31^xvii	2.4 (4)
O3^ix—Na2—O1—C1	−151.04 (12)	O2^ii—Na1—O31—O31^xvii	98.9 (4)
O12^ix—Na2—O1—C1	−56.81 (12)	O11^iii—Na1—O31—O31^xvii	−163.4 (5)
O12^v—Na2—O1—C1	123.19 (12)	O11—Na1—O31—O31^xvii	−96.4 (4)
O11^x—Na2—O1—C1	−70.15 (12)	O12^iv—Na1—O31—O31^xvii	−86.3 (4)
O11^iii—Na2—O1—C1	109.85 (12)	O12^v—Na1—O31—O31^xvii	−175.4 (5)
Na2^xi—Na2—O1—C1	−121.97 (13)	O31^iii—Na1—O31—O31^xvii	−129.6 (4)
Na2^xii—Na2—O1—C1	58.03 (13)	O41^v—Na1—O31—O31^xvii	179.3 (3)
O1^viii—Na2—O1—Na2^xi	7E1 (10)	O41—Na1—O31—O31^xvii	−54.0 (5)
O3^v—Na2—O1—Na2^xi	150.93 (5)	O31^vi—Na1—O31—O31^xvii	58.7 (5)
O3^ix—Na2—O1—Na2^xi	−29.07 (5)	O31^vii—Na1—O31—O31^xvii	31.3 (11)
O12^ix—Na2—O1—Na2^xi	65.16 (6)	O2^i—Na1—O31—Na1^xviii	−119.20 (17)
O12^v—Na2—O1—Na2^xi	−114.84 (6)	O2^ii—Na1—O31—Na1^xviii	−22.73 (18)
O11^x—Na2—O1—Na2^xi	51.82 (6)	O11^iii—Na1—O31—Na1^xviii	74.99 (18)
O11^iii—Na2—O1—Na2^xi	−128.18 (6)	O11—Na1—O31—Na1^xviii	141.91 (17)
Na2^xii—Na2—O1—Na2^xi	180	O12^iv—Na1—O31—Na1^xviii	152.02 (15)
O3—C1—O2—Na1^xiii	52.01 (7)	O12^v—Na1—O31—Na1^xviii	62.90 (17)
O1—C1—O2—Na1^xiii	−127.99 (7)	O31^iii—Na1—O31—Na1^xviii	108.75 (17)
O3—C1—O2—Na1^xiv	−52.01 (7)	O41^v—Na1—O31—Na1^xviii	57.7 (4)
O1—C1—O2—Na1^xiv	127.99 (7)	O41—Na1—O31—Na1^xviii	−175.6 (6)
O2—C1—O3—Na2^iii	−127.56 (7)	O31^vi—Na1—O31—Na1^xviii	−63.0 (3)
O1—C1—O3—Na2^iii	52.44 (7)	O31^vii—Na1—O31—Na1^xviii	−90.3 (8)
O2—C1—O3—Na2^xv	127.56 (7)	O31^vi—O31—O41—O31^iv	−52.1 (14)
O1—C1—O3—Na2^xv	−52.44 (7)	O41^xvii—O31—O41—O31^iv	−26.7 (8)
O2^i—Na1—O11—O12^iv	57.9 (3)	O31^xvii—O31—O41—O31^iv	−26.7 (8)
O2^ii—Na1—O11—O12^iv	−89.6 (3)	Na1—O31—O41—O31^iv	−153.0 (7)
O11^iii—Na1—O11—O12^iv	−135.3 (3)	Na1^xviii—O31—O41—O31^iv	20.7 (15)
O12^v—Na1—O11—O12^iv	−148.0 (2)	O31^vi—O31—O41—O31^xvii	−25.4 (7)
O31^iii—Na1—O11—O12^iv	−38.4 (3)	O31^iv—O31—O41—O31^xvii	26.7 (8)
O31—Na1—O11—O12^iv	147.0 (3)	O41^xvii—O31—O41—O31^xvii	0
O41^v—Na1—O11—O12^iv	−54.8 (3)	Na1—O31—O41—O31^xvii	−126.2 (3)
O41—Na1—O11—O12^iv	135.1 (3)	Na1^xviii—O31—O41—O31^xvii	47.4 (8)
O31^vi—Na1—O11—O12^iv	139.7 (3)	O31^iv—O31—O41—O31^vi	52.1 (14)
O31^vii—Na1—O11—O12^iv	−27.3 (3)	O41^xvii—O31—O41—O31^vi	25.4 (7)
O2^i—Na1—O11—O11^iv	−29.90 (5)	O31^xvii—O31—O41—O31^vi	25.4 (7)
O2^ii—Na1—O11—O11^iv	−177.33 (19)	Na1—O31—O41—O31^vi	−100.9 (8)
O11^iii—Na1—O11—O11^iv	136.90 (11)	Na1^xviii—O31—O41—O31^vi	72.8 (9)
O12^iv—Na1—O11—O11^iv	−87.8 (3)	O31^vi—O31—O41—O41^xvii	−25.4 (7)
O12^v—Na1—O11—O11^iv	124.25 (7)	O31^iv—O31—O41—O41^xvii	26.7 (8)
O31^iii—Na1—O11—O11^iv	−126.16 (11)	O31^xvii—O31—O41—O41^xvii	0
O31—Na1—O11—O11^iv	59.21 (11)	Na1—O31—O41—O41^xvii	−126.2 (3)
O41^v—Na1—O11—O11^iv	−142.58 (9)	Na1^xviii—O31—O41—O41^xvii	47.4 (8)
O41—Na1—O11—O11^iv	47.37 (8)	O31^vi—O31—O41—Na1	100.9 (8)
O31^vi—Na1—O11—O11^iv	51.92 (11)	O31^iv—O31—O41—Na1	153.0 (7)
O31^vii—Na1—O11—O11^iv	−115.06 (9)	O41^xvii—O31—O41—Na1	126.2 (3)
O2^i—Na1—O11—O12	2.16 (15)	O31^xvii—O31—O41—Na1	126.2 (3)
O2^ii—Na1—O11—O12	−145.27 (19)	Na1^xviii—O31—O41—Na1	173.6 (9)
O11^iii—Na1—O11—O12	169.0 (2)	O31^vi—O31—O41—Na1^xvi	50.3 (15)
O12^iv—Na1—O11—O12	−55.7 (3)	O31^iv—O31—O41—Na1^xvi	102.4 (13)
O12^v—Na1—O11—O12	156.31 (15)	O41^xvii—O31—O41—Na1^xvi	75.7 (11)
O31^iii—Na1—O11—O12	−94.10 (17)	O31^xvii—O31—O41—Na1^xvi	75.7 (11)
O31—Na1—O11—O12	91.27 (17)	Na1—O31—O41—Na1^xvi	−50.6 (10)
O41^v—Na1—O11—O12	−110.52 (16)	Na1^xviii—O31—O41—Na1^xvi	123.1 (9)
O41—Na1—O11—O12	79.43 (16)	O2^i—Na1—O41—O31^iv	−11.7 (11)
O31^vi—Na1—O11—O12	83.98 (17)	O2^ii—Na1—O41—O31^iv	80.9 (11)
O31^vii—Na1—O11—O12	−83.00 (16)	O11^iii—Na1—O41—O31^iv	178.8 (11)
O2^i—Na1—O11—Na2^iii	130.38 (10)	O11—Na1—O41—O31^iv	−113.0 (11)
O2^ii—Na1—O11—Na2^iii	−17.0 (3)	O12^iv—Na1—O41—O31^iv	−100.4 (11)
O11^iii—Na1—O11—Na2^iii	−62.82 (10)	O12^v—Na1—O41—O31^iv	163.8 (11)
O12^iv—Na1—O11—Na2^iii	72.5 (3)	O31^iii—Na1—O41—O31^iv	−95.7 (12)
O12^v—Na1—O11—Na2^iii	−75.46 (11)	O31—Na1—O41—O31^iv	110.3 (14)
O31^iii—Na1—O11—Na2^iii	34.12 (15)	O41^v—Na1—O41—O31^iv	−147.3 (11)
O31—Na1—O11—Na2^iii	−140.50 (15)	O31^vi—Na1—O41—O31^iv	76.2 (12)
O41^v—Na1—O11—Na2^iii	17.71 (13)	O31^vii—Na1—O41—O31^iv	−47.3 (13)
O41—Na1—O11—Na2^iii	−152.34 (13)	O2^i—Na1—O41—O31	−122.1 (5)
O31^vi—Na1—O11—Na2^iii	−147.80 (13)	O2^ii—Na1—O41—O31	−29.4 (5)
O31^vii—Na1—O11—Na2^iii	45.23 (14)	O11^iii—Na1—O41—O31	68.5 (5)
O12^iv—O11—O12—O11^iv	180	O11—Na1—O41—O31	136.7 (5)
Na1—O11—O12—O11^iv	−111.1 (2)	O12^iv—Na1—O41—O31	149.2 (5)
Na2^iii—O11—O12—O11^iv	110.3 (2)	O12^v—Na1—O41—O31	53.4 (4)
O11^iv—O11—O12—O12^iv	180	O31^iii—Na1—O41—O31	154.0 (5)
Na1—O11—O12—O12^iv	68.9 (2)	O41^v—Na1—O41—O31	102.3 (5)
Na2^iii—O11—O12—O12^iv	−69.7 (2)	O31^vi—Na1—O41—O31	−34.1 (5)
O12^iv—O11—O12—Na1^xvi	−112.7 (2)	O31^vii—Na1—O41—O31	−157.66 (18)
O11^iv—O11—O12—Na1^xvi	67.3 (2)	O2^i—Na1—O41—O31^xvii	−43.9 (4)
Na1—O11—O12—Na1^xvi	−43.75 (14)	O2^ii—Na1—O41—O31^xvii	48.8 (4)
Na2^iii—O11—O12—Na1^xvi	177.65 (8)	O11^iii—Na1—O41—O31^xvii	146.6 (4)
O12^iv—O11—O12—Na2^xv	111.1 (2)	O11—Na1—O41—O31^xvii	−145.1 (4)
O11^iv—O11—O12—Na2^xv	−68.9 (2)	O12^iv—Na1—O41—O31^xvii	−132.6 (4)
Na1—O11—O12—Na2^xv	−179.94 (9)	O12^v—Na1—O41—O31^xvii	131.6 (4)
Na2^iii—O11—O12—Na2^xv	41.46 (13)	O31^iii—Na1—O41—O31^xvii	−127.8 (6)
O2^i—Na1—O31—O41	56.4 (5)	O31—Na1—O41—O31^xvii	78.2 (6)
O2^ii—Na1—O31—O41	152.9 (4)	O41^v—Na1—O41—O31^xvii	−179.5 (4)
O11^iii—Na1—O31—O41	−109.4 (5)	O31^vi—Na1—O41—O31^xvii	44.0 (4)
O11—Na1—O31—O41	−42.5 (5)	O31^vii—Na1—O41—O31^xvii	−79.5 (6)
O12^iv—Na1—O31—O41	−32.4 (5)	O2^i—Na1—O41—O31^vi	−87.9 (2)
O12^v—Na1—O31—O41	−121.5 (5)	O2^ii—Na1—O41—O31^vi	4.7 (2)
O31^iii—Na1—O31—O41	−75.6 (5)	O11^iii—Na1—O41—O31^vi	102.6 (2)
O41^v—Na1—O31—O41	−126.7 (6)	O11—Na1—O41—O31^vi	170.8 (2)
O31^vi—Na1—O31—O41	112.6 (6)	O12^iv—Na1—O41—O31^vi	−176.6 (2)
O31^vii—Na1—O31—O41	85.3 (8)	O12^v—Na1—O41—O31^vi	87.6 (2)
O2^i—Na1—O31—O31^vi	−56.2 (3)	O31^iii—Na1—O41—O31^vi	−171.9 (2)
O2^ii—Na1—O31—O31^vi	40.3 (3)	O31—Na1—O41—O31^vi	34.1 (5)
O11^iii—Na1—O31—O31^vi	138.0 (3)	O41^v—Na1—O41—O31^vi	136.4 (2)
O11—Na1—O31—O31^vi	−155.1 (3)	O31^vii—Na1—O41—O31^vi	−123.5 (5)
O12^iv—Na1—O31—O31^vi	−145.0 (3)	O2^i—Na1—O41—O41^xvii	−74.4 (3)
O12^v—Na1—O31—O31^vi	125.9 (4)	O2^ii—Na1—O41—O41^xvii	18.3 (3)
O31^iii—Na1—O31—O31^vi	171.7 (3)	O11^iii—Na1—O41—O41^xvii	116.2 (3)
O41^v—Na1—O31—O31^vi	120.7 (4)	O11—Na1—O41—O41^xvii	−175.6 (3)
O41—Na1—O31—O31^vi	−112.6 (6)	O12^iv—Na1—O41—O41^xvii	−163.1 (3)
O31^vii—Na1—O31—O31^vi	−27.3 (11)	O12^v—Na1—O41—O41^xvii	101.1 (3)
O2^i—Na1—O31—O31^iv	39.66 (6)	O31^iii—Na1—O41—O41^xvii	−158.3 (3)
O2^ii—Na1—O31—O31^iv	136.13 (5)	O31—Na1—O41—O41^xvii	47.7 (4)
O11^iii—Na1—O31—O31^iv	−126.15 (8)	O41^v—Na1—O41—O41^xvii	150.0 (3)
O11—Na1—O31—O31^iv	−59.23 (7)	O31^vi—Na1—O41—O41^xvii	13.6 (3)
O12^iv—Na1—O31—O31^iv	−49.12 (9)	O31^vii—Na1—O41—O41^xvii	−110.0 (4)
O12^v—Na1—O31—O31^iv	−138.24 (10)	O2^i—Na1—O41—Na1^xvi	37.36 (9)
O31^iii—Na1—O31—O31^iv	−92.39 (4)	O2^ii—Na1—O41—Na1^xvi	130.01 (7)
O41^v—Na1—O31—O31^iv	−143.5 (3)	O11^iii—Na1—O41—Na1^xvi	−132.12 (11)
O41—Na1—O31—O31^iv	−16.7 (4)	O11—Na1—O41—Na1^xvi	−63.91 (10)
O31^vi—Na1—O31—O31^iv	95.9 (3)	O12^iv—Na1—O41—Na1^xvi	−51.37 (11)
O31^vii—Na1—O31—O31^iv	68.5 (8)	O12^v—Na1—O41—Na1^xvi	−147.16 (12)
O2^i—Na1—O31—O41^xvii	−33.0 (4)	O31^iii—Na1—O41—Na1^xvi	−46.6 (4)
O2^ii—Na1—O31—O41^xvii	63.5 (4)	O31—Na1—O41—Na1^xvi	159.4 (5)
O11^iii—Na1—O31—O41^xvii	161.2 (4)	O41^v—Na1—O41—Na1^xvi	−98.28 (9)
O11—Na1—O31—O41^xvii	−131.9 (4)	O31^vi—Na1—O41—Na1^xvi	125.3 (3)
O12^iv—Na1—O31—O41^xvii	−121.8 (4)	O31^vii—Na1—O41—Na1^xvi	1.8 (5)
O12^v—Na1—O31—O41^xvii	149.1 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O11—H11···O1	0.99 (2)	1.62 (2)	2.610 (3)	175 (1)
O12—H12···O2^xix	1.00 (2)	1.62 (2)	2.609 (3)	174 (3)
O31—H31···O3^ix	0.96 (2)	1.62 (2)	2.574 (4)	173 (2)
O41—H31···O3^ix	1.06 (2)	1.62 (2)	2.552 (4)	144 (1)

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