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Two new inorganic-organic coordination polymers, namely poly[[[mu]6-2-(4-{1-[4-(carb­oxy­meth­oxy)phenyl]-1-methyl­ethyl}phenoxy)acetato][[mu]4-2-(4-{1-[4-(carb­oxy­meth­oxy)phenyl]-1-methyl­ethyl}phenoxy)acetato]­disodium(I)], [Na2(C19H19O6)2]n, (I), and poly[hexa-[mu]-aqua-di­aqua­bis­{[mu]3-2,2'-[sulfonyl­bis­(1,4-phenyl­ene­oxy)]di­acetato}­tetra­sodium(I)], [Na4(C16H14O8)2(H2O)8]n, (II), have been prepared. In (I), the asym­metric unit contains two NaI cations and two 2-(4-{1-[4-(carb­oxy­meth­oxy)phenyl]-1-methyl­ethyl}phenoxy)acetate (HL1-) ligands. Each NaI cation is octa­hedrally coordinated by two ether O atoms and four carboxyl­ate O atoms of three different HL1- ligands. The NaO6 polyhedra share edges to form an inorganic ribbon along the a axis. These inorganic ribbons are further connected by the HL1- ligands to generate two-dimensional layers parallel to the (001) plane. The structure of (II) consists of ribbons of four crystallographically independent Na atoms (three six- and one five-coordinate), which are bridged by carboxyl­ate O atoms of 4,4'-[sulfonyl­bis­(1,4-phenyl­ene­oxy)]di­acetate (L22-) ligands and water mol­ecules. These ribbons are inter­linked by L22- ligands through two different coordination modes to afford a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270113026450/ov3036sup1.cif
Contains datablocks I, II, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270113026450/ov3036Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270113026450/ov3036IIsup3.hkl
Contains datablock II

CCDC references: 962995; 962996

Computing details top

For both compounds, data collection: APEX2 (Bruker, 2001); cell refinement: APEX2 (Bruker, 2001); data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

(I) Poly[[µ6-2-(4-{1-[4-(carboxymethoxy)phenyl]-1-methylethyl}phenoxy)acetato][µ4-2-(4-{1-[4-(carboxymethoxy)phenyl]-1-methylethyl}phenoxy)acetato]disodium(I)] top
Crystal data top
[Na2(C19H19O6)2]F(000) = 1536
Mr = 732.66Dx = 1.462 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2081 reflections
a = 5.7235 (11) Åθ = 2.4–22.0°
b = 27.444 (6) ŵ = 0.13 mm1
c = 21.287 (4) ÅT = 295 K
β = 95.60 (3)°Block, colourless
V = 3327.7 (11) Å30.21 × 0.19 × 0.18 mm
Z = 4
Data collection top
Bruker APEXII CCD area-detector
diffractometer
5890 independent reflections
Radiation source: fine-focus sealed tube3555 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.048
φ and ω scansθmax = 25.1°, θmin = 1.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 66
Tmin = 0.973, Tmax = 0.977k = 3229
17630 measured reflectionsl = 2518
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.049Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.135H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0553P)2 + 0.6345P]
where P = (Fo2 + 2Fc2)/3
5890 reflections(Δ/σ)max < 0.001
473 parametersΔρmax = 0.18 e Å3
0 restraintsΔρmin = 0.31 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Na10.7534 (2)0.16149 (5)0.27052 (6)0.0685 (4)
Na20.2584 (2)0.10088 (5)0.25645 (6)0.0655 (4)
O10.4974 (4)0.54170 (7)0.33626 (9)0.0475 (6)
O20.0560 (4)0.61016 (8)0.39823 (10)0.0641 (7)
H10.05300.62700.38260.096*
O30.1029 (4)0.59378 (7)0.29769 (10)0.0529 (6)
O40.4950 (4)0.22201 (7)0.35655 (9)0.0509 (6)
O50.0675 (4)0.15193 (8)0.42416 (10)0.0595 (7)
O60.1114 (4)0.16682 (7)0.32322 (10)0.0546 (6)
O70.7728 (3)0.54103 (6)0.14552 (9)0.0411 (5)
O80.2455 (4)0.59224 (7)0.07347 (9)0.0496 (6)
H80.15390.61240.08540.074*
O90.4259 (4)0.60281 (7)0.17024 (9)0.0459 (5)
O100.7926 (3)0.21912 (6)0.16937 (8)0.0399 (5)
O110.2603 (4)0.16739 (7)0.10204 (9)0.0510 (6)
O120.4411 (4)0.15966 (7)0.19884 (9)0.0464 (5)
C10.6534 (5)0.50526 (9)0.35541 (13)0.0368 (7)
C20.7171 (5)0.49190 (10)0.41716 (13)0.0440 (8)
H20.65590.50850.44990.053*
C30.8721 (5)0.45372 (10)0.43026 (13)0.0403 (7)
H30.91240.44510.47220.048*
C40.9696 (4)0.42792 (9)0.38342 (12)0.0297 (6)
C50.9055 (5)0.44327 (9)0.32203 (12)0.0350 (7)
H50.96900.42730.28910.042*
C60.7520 (5)0.48106 (10)0.30793 (13)0.0372 (7)
H60.71460.49030.26610.045*
C70.3564 (5)0.55866 (11)0.38245 (13)0.0459 (8)
H7A0.45270.57750.41360.055*
H7B0.29460.53100.40380.055*
C80.1558 (5)0.58966 (10)0.35480 (15)0.0408 (7)
C91.1272 (5)0.38315 (9)0.39732 (12)0.0313 (6)
C101.3185 (5)0.38095 (10)0.35137 (14)0.0417 (7)
H10A1.24610.37900.30880.063*
H10B1.41490.35270.36050.063*
H10C1.41390.40970.35610.063*
C111.2567 (5)0.38593 (10)0.46382 (13)0.0409 (7)
H11A1.35620.41420.46690.061*
H11B1.35050.35720.47180.061*
H11C1.14440.38820.49440.061*
C120.9671 (5)0.33809 (9)0.38969 (12)0.0309 (6)
C130.8718 (6)0.31581 (10)0.43944 (13)0.0456 (8)
H130.91340.32710.48020.055*
C140.7161 (6)0.27710 (11)0.43076 (13)0.0506 (9)
H140.65540.26290.46540.061*
C150.6515 (5)0.25971 (9)0.37110 (13)0.0372 (7)
C160.7439 (5)0.28086 (10)0.32079 (13)0.0393 (7)
H160.70270.26920.28020.047*
C170.8970 (5)0.31915 (10)0.33005 (13)0.0365 (7)
H170.95660.33310.29510.044*
C180.3624 (6)0.20592 (11)0.40515 (14)0.0501 (9)
H18A0.29680.23390.42500.060*
H18B0.46480.18900.43700.060*
C190.1645 (5)0.17203 (10)0.38017 (15)0.0424 (8)
C200.9297 (5)0.50422 (9)0.13568 (12)0.0327 (7)
C211.0952 (5)0.49365 (9)0.18540 (12)0.0348 (7)
H211.10580.51290.22150.042*
C221.2450 (5)0.45447 (9)0.18162 (12)0.0325 (7)
H221.35210.44740.21610.039*
C231.2417 (4)0.42514 (9)0.12797 (12)0.0287 (6)
C241.0817 (5)0.43878 (9)0.07749 (12)0.0339 (7)
H241.07800.42130.04000.041*
C250.9280 (5)0.47735 (9)0.08101 (12)0.0354 (7)
H250.82320.48520.04630.042*
C260.5820 (5)0.54711 (10)0.09799 (12)0.0380 (7)
H26A0.50310.51610.09000.046*
H26B0.64140.55770.05910.046*
C270.4095 (5)0.58401 (10)0.11796 (14)0.0359 (7)
C281.3977 (5)0.37964 (9)0.12499 (12)0.0298 (6)
C291.6137 (5)0.38251 (10)0.17442 (13)0.0367 (7)
H29A1.70210.41140.16730.055*
H29B1.71070.35430.17070.055*
H29C1.56240.38360.21600.055*
C301.4936 (5)0.37693 (10)0.05984 (12)0.0377 (7)
H30A1.36520.37370.02760.057*
H30B1.59570.34930.05860.057*
H30C1.57960.40610.05280.057*
C311.2490 (4)0.33411 (9)0.13538 (12)0.0283 (6)
C321.2610 (5)0.30880 (9)0.19219 (12)0.0334 (7)
H321.37120.31840.22480.040*
C331.1154 (5)0.26990 (9)0.20197 (12)0.0340 (7)
H331.13070.25340.24030.041*
C340.9477 (5)0.25559 (9)0.15480 (12)0.0336 (7)
C350.9410 (5)0.27808 (10)0.09702 (12)0.0386 (7)
H350.83550.26730.06390.046*
C361.0893 (5)0.31652 (10)0.08754 (12)0.0360 (7)
H361.08180.33100.04790.043*
C370.6031 (5)0.21057 (10)0.12218 (13)0.0392 (7)
H37A0.66360.19690.08500.047*
H37B0.52760.24130.11020.047*
C380.4249 (5)0.17622 (9)0.14528 (14)0.0365 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.0651 (10)0.0752 (9)0.0597 (9)0.0263 (7)0.0210 (7)0.0189 (7)
Na20.0626 (9)0.0715 (9)0.0575 (8)0.0239 (7)0.0190 (7)0.0196 (7)
O10.0537 (14)0.0472 (12)0.0416 (12)0.0233 (11)0.0044 (10)0.0053 (10)
O20.0652 (17)0.0737 (16)0.0533 (14)0.0381 (13)0.0054 (12)0.0038 (13)
O30.0530 (15)0.0565 (14)0.0459 (14)0.0124 (11)0.0115 (11)0.0019 (11)
O40.0667 (16)0.0463 (12)0.0390 (12)0.0254 (11)0.0015 (11)0.0014 (10)
O50.0627 (16)0.0711 (15)0.0433 (13)0.0330 (13)0.0020 (11)0.0023 (12)
O60.0564 (15)0.0608 (14)0.0433 (13)0.0113 (11)0.0123 (11)0.0007 (11)
O70.0409 (13)0.0374 (11)0.0429 (12)0.0101 (9)0.0056 (9)0.0045 (9)
O80.0515 (14)0.0563 (13)0.0396 (12)0.0189 (11)0.0026 (10)0.0033 (10)
O90.0479 (14)0.0453 (12)0.0422 (12)0.0087 (10)0.0070 (10)0.0110 (10)
O100.0436 (13)0.0368 (11)0.0380 (11)0.0114 (9)0.0035 (9)0.0049 (9)
O110.0532 (14)0.0607 (14)0.0369 (12)0.0206 (11)0.0062 (10)0.0004 (10)
O120.0501 (14)0.0471 (12)0.0407 (13)0.0068 (10)0.0024 (10)0.0100 (10)
C10.0365 (18)0.0308 (15)0.0422 (17)0.0043 (13)0.0000 (13)0.0012 (13)
C20.052 (2)0.0467 (18)0.0333 (16)0.0169 (15)0.0051 (14)0.0053 (14)
C30.0448 (19)0.0440 (17)0.0312 (16)0.0093 (15)0.0001 (13)0.0011 (14)
C40.0262 (16)0.0304 (15)0.0324 (16)0.0024 (12)0.0014 (12)0.0014 (12)
C50.0394 (18)0.0359 (16)0.0306 (15)0.0045 (13)0.0084 (13)0.0001 (13)
C60.0393 (18)0.0415 (17)0.0306 (15)0.0026 (14)0.0026 (13)0.0046 (13)
C70.048 (2)0.0460 (18)0.0430 (18)0.0155 (16)0.0012 (15)0.0018 (15)
C80.0400 (19)0.0348 (17)0.047 (2)0.0049 (14)0.0002 (15)0.0021 (15)
C90.0267 (15)0.0332 (15)0.0338 (16)0.0002 (12)0.0019 (12)0.0009 (12)
C100.0310 (16)0.0429 (17)0.0518 (19)0.0025 (14)0.0076 (14)0.0001 (14)
C110.0353 (17)0.0422 (17)0.0436 (18)0.0013 (14)0.0033 (14)0.0012 (14)
C120.0321 (16)0.0298 (15)0.0303 (15)0.0044 (12)0.0012 (12)0.0023 (12)
C130.058 (2)0.0491 (18)0.0286 (16)0.0156 (16)0.0035 (14)0.0007 (14)
C140.065 (2)0.0516 (19)0.0337 (18)0.0274 (17)0.0008 (15)0.0097 (15)
C150.0406 (18)0.0319 (16)0.0376 (17)0.0079 (13)0.0039 (13)0.0016 (13)
C160.0446 (19)0.0403 (17)0.0329 (17)0.0024 (14)0.0026 (13)0.0052 (14)
C170.0377 (18)0.0411 (16)0.0311 (16)0.0034 (14)0.0061 (13)0.0005 (13)
C180.056 (2)0.0510 (19)0.0416 (19)0.0219 (16)0.0028 (16)0.0027 (15)
C190.046 (2)0.0360 (17)0.0427 (19)0.0045 (15)0.0062 (15)0.0005 (15)
C200.0351 (17)0.0281 (15)0.0353 (16)0.0002 (13)0.0048 (13)0.0024 (12)
C210.0373 (18)0.0351 (16)0.0322 (16)0.0026 (13)0.0035 (13)0.0034 (13)
C220.0316 (17)0.0350 (16)0.0300 (15)0.0005 (13)0.0021 (12)0.0023 (13)
C230.0253 (15)0.0291 (14)0.0318 (15)0.0058 (12)0.0034 (11)0.0030 (12)
C240.0363 (17)0.0360 (16)0.0290 (15)0.0022 (13)0.0011 (12)0.0044 (13)
C250.0362 (18)0.0354 (16)0.0331 (16)0.0061 (13)0.0042 (13)0.0030 (13)
C260.0422 (18)0.0342 (16)0.0368 (17)0.0059 (14)0.0007 (13)0.0029 (13)
C270.0375 (18)0.0309 (15)0.0388 (18)0.0014 (13)0.0015 (14)0.0067 (14)
C280.0271 (15)0.0335 (14)0.0283 (15)0.0004 (12)0.0003 (11)0.0016 (12)
C290.0273 (15)0.0421 (16)0.0395 (17)0.0005 (13)0.0020 (12)0.0005 (14)
C300.0334 (17)0.0442 (17)0.0363 (17)0.0006 (13)0.0067 (13)0.0004 (13)
C310.0272 (15)0.0289 (14)0.0288 (15)0.0027 (12)0.0031 (11)0.0003 (12)
C320.0330 (17)0.0368 (16)0.0293 (15)0.0003 (13)0.0021 (12)0.0043 (13)
C330.0374 (18)0.0355 (16)0.0288 (15)0.0015 (13)0.0022 (12)0.0026 (12)
C340.0370 (17)0.0281 (15)0.0353 (16)0.0000 (13)0.0005 (13)0.0006 (13)
C350.0404 (19)0.0419 (17)0.0310 (16)0.0086 (14)0.0088 (13)0.0022 (14)
C360.0430 (18)0.0367 (16)0.0272 (15)0.0031 (14)0.0018 (13)0.0057 (13)
C370.0443 (19)0.0368 (16)0.0357 (17)0.0078 (14)0.0004 (14)0.0004 (13)
C380.0429 (19)0.0272 (15)0.0393 (18)0.0011 (13)0.0038 (14)0.0027 (13)
Geometric parameters (Å, º) top
Na1—O122.235 (2)C11—H11A0.9600
Na1—O6i2.242 (2)C11—H11B0.9600
Na1—O9ii2.343 (2)C11—H11C0.9600
Na1—O3ii2.544 (3)C12—C131.380 (4)
Na1—O102.698 (2)C12—C171.394 (3)
Na1—O42.971 (3)C13—C141.388 (4)
Na1—Na23.2740 (19)C13—H130.9300
Na1—Na2i3.373 (2)C14—C151.373 (4)
Na2—O9ii2.270 (2)C14—H140.9300
Na2—O3iii2.276 (2)C15—C161.369 (4)
Na2—O122.335 (2)C16—C171.370 (4)
Na2—O62.497 (3)C16—H160.9300
Na2—O7ii2.675 (2)C17—H170.9300
Na2—O1ii3.004 (3)C18—C191.521 (4)
O1—C11.376 (3)C18—H18A0.9700
O1—C71.411 (3)C18—H18B0.9700
O2—C81.265 (3)C20—C251.377 (4)
O2—H10.8200C20—C211.380 (3)
O3—C81.229 (3)C21—C221.383 (4)
O4—C151.383 (3)C21—H210.9300
O4—C181.412 (3)C22—C231.396 (3)
O5—C191.261 (3)C22—H220.9300
O6—C191.229 (3)C23—C241.394 (3)
O7—C201.382 (3)C23—C281.540 (3)
O7—C261.424 (3)C24—C251.383 (4)
O8—C271.287 (3)C24—H240.9300
O8—H80.8200C25—H250.9300
O9—C271.222 (3)C26—C271.504 (4)
O10—C341.393 (3)C26—H26A0.9700
O10—C371.424 (3)C26—H26B0.9700
O11—C381.275 (3)C28—C311.540 (3)
O12—C381.222 (3)C28—C301.542 (4)
C1—C61.376 (4)C28—C291.545 (3)
C1—C21.379 (4)C29—H29A0.9600
C2—C31.384 (4)C29—H29B0.9600
C2—H20.9300C29—H29C0.9600
C3—C41.384 (4)C30—H30A0.9600
C3—H30.9300C30—H30B0.9600
C4—C51.388 (3)C30—H30C0.9600
C4—C91.536 (3)C31—C361.387 (3)
C5—C61.373 (4)C31—C321.390 (3)
C5—H50.9300C32—C331.383 (4)
C6—H60.9300C32—H320.9300
C7—C81.502 (4)C33—C341.377 (3)
C7—H7A0.9700C33—H330.9300
C7—H7B0.9700C34—C351.373 (4)
C9—C111.534 (3)C35—C361.381 (4)
C9—C121.538 (4)C35—H350.9300
C9—C101.539 (4)C36—H360.9300
C10—H10A0.9600C37—C381.506 (4)
C10—H10B0.9600C37—H37A0.9700
C10—H10C0.9600C37—H37B0.9700
O12—Na1—O6i166.89 (11)H10B—C10—H10C109.5
O12—Na1—O9ii89.35 (8)C9—C11—H11A109.5
O6i—Na1—O9ii101.69 (9)C9—C11—H11B109.5
O12—Na1—O3ii82.84 (8)H11A—C11—H11B109.5
O6i—Na1—O3ii90.17 (9)C9—C11—H11C109.5
O9ii—Na1—O3ii89.31 (8)H11A—C11—H11C109.5
O12—Na1—O1065.89 (7)H11B—C11—H11C109.5
O6i—Na1—O10102.59 (8)C13—C12—C17115.7 (3)
O9ii—Na1—O10155.10 (8)C13—C12—C9123.4 (2)
O3ii—Na1—O1085.19 (8)C17—C12—C9120.8 (2)
O12—Na1—O491.16 (8)C12—C13—C14122.3 (3)
O6i—Na1—O498.08 (8)C12—C13—H13118.9
O9ii—Na1—O477.40 (8)C14—C13—H13118.9
O3ii—Na1—O4165.51 (8)C15—C14—C13120.1 (3)
O10—Na1—O4104.43 (7)C15—C14—H14120.0
O12—Na1—Na2i124.30 (8)C13—C14—H14120.0
O6i—Na1—Na2i47.76 (7)C16—C15—C14119.1 (3)
O9ii—Na1—Na2i97.65 (7)C16—C15—O4115.7 (2)
O3ii—Na1—Na2i42.41 (6)C14—C15—O4125.2 (3)
O10—Na1—Na2i94.57 (7)C15—C16—C17120.2 (3)
O4—Na1—Na2i144.36 (6)C15—C16—H16119.9
O9ii—Na2—O3iii166.73 (10)C17—C16—H16119.9
O9ii—Na2—O1288.72 (8)C16—C17—C12122.7 (3)
O3iii—Na2—O12102.99 (9)C16—C17—H17118.7
O9ii—Na2—O683.20 (8)C12—C17—H17118.7
O3iii—Na2—O690.60 (9)O4—C18—C19111.7 (2)
O12—Na2—O689.50 (9)O4—C18—H18A109.3
O9ii—Na2—O7ii65.62 (7)C19—C18—H18A109.3
O3iii—Na2—O7ii102.47 (8)O4—C18—H18B109.3
O12—Na2—O7ii154.33 (8)C19—C18—H18B109.3
O6—Na2—O7ii87.09 (8)H18A—C18—H18B107.9
O9ii—Na2—O1ii94.25 (8)O6—C19—O5126.7 (3)
O3iii—Na2—O1ii94.53 (8)O6—C19—C18121.3 (3)
O12—Na2—O1ii76.56 (8)O5—C19—C18112.0 (3)
O6—Na2—O1ii165.90 (8)C25—C20—C21118.9 (3)
O7ii—Na2—O1ii104.54 (7)C25—C20—O7124.7 (2)
O9ii—Na2—Na1iv123.98 (8)C21—C20—O7116.4 (2)
O3iii—Na2—Na1iv48.93 (7)C20—C21—C22120.1 (2)
O12—Na2—Na1iv97.91 (7)C20—C21—H21119.9
O6—Na2—Na1iv41.67 (6)C22—C21—H21119.9
O7ii—Na2—Na1iv96.35 (7)C21—C22—C23122.5 (2)
O1ii—Na2—Na1iv141.49 (6)C21—C22—H22118.8
C1—O1—C7115.6 (2)C23—C22—H22118.8
C1—O1—Na2v104.93 (17)C24—C23—C22115.6 (2)
C7—O1—Na2v127.88 (17)C24—C23—C28121.8 (2)
C8—O2—H1109.5C22—C23—C28122.7 (2)
C8—O3—Na2vi129.2 (2)C25—C24—C23122.5 (2)
C8—O3—Na1v124.74 (19)C25—C24—H24118.7
Na2vi—O3—Na1v88.66 (8)C23—C24—H24118.7
C15—O4—C18116.9 (2)C20—C25—C24120.2 (2)
C15—O4—Na1101.87 (17)C20—C25—H25119.9
C18—O4—Na1127.75 (18)C24—C25—H25119.9
C19—O6—Na1iv128.8 (2)O7—C26—C27110.9 (2)
C19—O6—Na2125.5 (2)O7—C26—H26A109.5
Na1iv—O6—Na290.58 (9)C27—C26—H26A109.5
C20—O7—C26116.3 (2)O7—C26—H26B109.5
C20—O7—Na2v131.39 (16)C27—C26—H26B109.5
C26—O7—Na2v112.17 (15)H26A—C26—H26B108.0
C27—O8—H8109.5O9—C27—O8125.6 (3)
C27—O9—Na2v126.98 (19)O9—C27—C26123.2 (3)
C27—O9—Na1v141.41 (19)O8—C27—C26111.2 (2)
Na2v—O9—Na1v90.41 (8)C23—C28—C31108.7 (2)
C34—O10—C37114.8 (2)C23—C28—C30109.6 (2)
C34—O10—Na1134.69 (15)C31—C28—C30109.9 (2)
C37—O10—Na1110.47 (15)C23—C28—C29111.1 (2)
C38—O12—Na1127.7 (2)C31—C28—C29111.1 (2)
C38—O12—Na2138.54 (19)C30—C28—C29106.5 (2)
Na1—O12—Na291.51 (8)C28—C29—H29A109.5
C6—C1—O1115.7 (2)C28—C29—H29B109.5
C6—C1—C2118.9 (3)H29A—C29—H29B109.5
O1—C1—C2125.4 (3)C28—C29—H29C109.5
C1—C2—C3119.9 (3)H29A—C29—H29C109.5
C1—C2—H2120.1H29B—C29—H29C109.5
C3—C2—H2120.1C28—C30—H30A109.5
C2—C3—C4122.5 (3)C28—C30—H30B109.5
C2—C3—H3118.7H30A—C30—H30B109.5
C4—C3—H3118.7C28—C30—H30C109.5
C3—C4—C5115.8 (2)H30A—C30—H30C109.5
C3—C4—C9122.8 (2)H30B—C30—H30C109.5
C5—C4—C9121.4 (2)C36—C31—C32116.0 (2)
C6—C5—C4122.7 (3)C36—C31—C28120.7 (2)
C6—C5—H5118.7C32—C31—C28123.3 (2)
C4—C5—H5118.7C33—C32—C31122.5 (2)
C5—C6—C1120.2 (3)C33—C32—H32118.8
C5—C6—H6119.9C31—C32—H32118.8
C1—C6—H6119.9C34—C33—C32119.9 (2)
O1—C7—C8112.4 (2)C34—C33—H33120.1
O1—C7—H7A109.1C32—C33—H33120.1
C8—C7—H7A109.1C35—C34—C33118.8 (3)
O1—C7—H7B109.1C35—C34—O10124.0 (2)
C8—C7—H7B109.1C33—C34—O10117.2 (2)
H7A—C7—H7B107.9C34—C35—C36120.7 (3)
O3—C8—O2126.6 (3)C34—C35—H35119.7
O3—C8—C7123.0 (3)C36—C35—H35119.7
O2—C8—C7110.4 (3)C35—C36—C31121.9 (3)
C11—C9—C4111.1 (2)C35—C36—H36119.0
C11—C9—C12111.5 (2)C31—C36—H36119.0
C4—C9—C12106.9 (2)O10—C37—C38111.5 (2)
C11—C9—C10106.2 (2)O10—C37—H37A109.3
C4—C9—C10110.5 (2)C38—C37—H37A109.3
C12—C9—C10110.8 (2)O10—C37—H37B109.3
C9—C10—H10A109.5C38—C37—H37B109.3
C9—C10—H10B109.5H37A—C37—H37B108.0
H10A—C10—H10B109.5O12—C38—O11125.9 (3)
C9—C10—H10C109.5O12—C38—C37123.0 (3)
H10A—C10—H10C109.5O11—C38—C37111.1 (2)
O12—Na1—O4—C15129.52 (16)C5—C4—C9—C1038.1 (3)
O6i—Na1—O4—C1541.15 (16)C11—C9—C12—C1326.3 (4)
O9ii—Na1—O4—C15141.40 (16)C4—C9—C12—C1395.3 (3)
O3ii—Na1—O4—C15165.3 (3)C10—C9—C12—C13144.3 (3)
O10—Na1—O4—C1564.15 (16)C11—C9—C12—C17158.0 (2)
Na2i—Na1—O4—C1555.86 (19)C4—C9—C12—C1780.4 (3)
O12—Na1—O4—C1892.1 (2)C10—C9—C12—C1740.0 (3)
O6i—Na1—O4—C1897.2 (2)C17—C12—C13—C140.1 (5)
O9ii—Na1—O4—C183.0 (2)C9—C12—C13—C14175.8 (3)
O3ii—Na1—O4—C1827.0 (4)C12—C13—C14—C150.1 (5)
O10—Na1—O4—C18157.5 (2)C13—C14—C15—C160.4 (5)
Na2i—Na1—O4—C1882.5 (2)C13—C14—C15—O4178.8 (3)
O9ii—Na2—O6—C1927.7 (2)C18—O4—C15—C16167.9 (3)
O3iii—Na2—O6—C19140.6 (2)Na1—O4—C15—C1648.2 (3)
O12—Na2—O6—C19116.4 (2)C18—O4—C15—C1411.4 (4)
O7ii—Na2—O6—C1938.1 (2)Na1—O4—C15—C14132.5 (3)
O1ii—Na2—O6—C19108.0 (4)C14—C15—C16—C170.6 (4)
Na1iv—Na2—O6—C19141.0 (3)O4—C15—C16—C17178.7 (3)
O9ii—Na2—O6—Na1iv168.72 (9)C15—C16—C17—C120.5 (4)
O3iii—Na2—O6—Na1iv0.47 (9)C13—C12—C17—C160.1 (4)
O12—Na2—O6—Na1iv102.52 (9)C9—C12—C17—C16176.2 (3)
O7ii—Na2—O6—Na1iv102.93 (8)C15—O4—C18—C19168.5 (2)
O1ii—Na2—O6—Na1iv111.0 (3)Na1—O4—C18—C1958.3 (3)
O12—Na1—O10—C34168.6 (2)Na1iv—O6—C19—O540.1 (5)
O6i—Na1—O10—C3418.0 (2)Na2—O6—C19—O586.1 (4)
O9ii—Na1—O10—C34175.0 (2)Na1iv—O6—C19—C18138.9 (3)
O3ii—Na1—O10—C34107.1 (2)Na2—O6—C19—C1894.9 (3)
O4—Na1—O10—C3483.9 (2)O4—C18—C19—O610.6 (4)
Na2i—Na1—O10—C3465.7 (2)O4—C18—C19—O5170.2 (3)
O12—Na1—O10—C378.39 (17)C26—O7—C20—C257.5 (4)
O6i—Na1—O10—C37165.00 (17)Na2v—O7—C20—C25177.5 (2)
O9ii—Na1—O10—C372.0 (3)C26—O7—C20—C21171.1 (2)
O3ii—Na1—O10—C3775.90 (17)Na2v—O7—C20—C213.9 (3)
O4—Na1—O10—C3793.10 (17)C25—C20—C21—C224.6 (4)
Na2i—Na1—O10—C37117.31 (17)O7—C20—C21—C22174.1 (2)
O6i—Na1—O12—C3818.1 (6)C20—C21—C22—C231.9 (4)
O9ii—Na1—O12—C38165.7 (2)C21—C22—C23—C241.8 (4)
O3ii—Na1—O12—C3876.4 (2)C21—C22—C23—C28176.2 (2)
O10—Na1—O12—C3811.6 (2)C22—C23—C24—C252.9 (4)
O4—Na1—O12—C38116.9 (2)C28—C23—C24—C25175.1 (2)
Na2i—Na1—O12—C3866.9 (2)C21—C20—C25—C243.5 (4)
O6i—Na1—O12—Na2147.3 (4)O7—C20—C25—C24175.1 (2)
O9ii—Na1—O12—Na20.27 (9)C23—C24—C25—C200.4 (4)
O3ii—Na1—O12—Na289.11 (9)C20—O7—C26—C27173.2 (2)
O10—Na1—O12—Na2177.03 (9)Na2v—O7—C26—C272.8 (3)
O4—Na1—O12—Na277.66 (8)Na2v—O9—C27—O8167.7 (2)
Na2i—Na1—O12—Na298.55 (9)Na1v—O9—C27—O84.4 (5)
O9ii—Na2—O12—C38162.8 (3)Na2v—O9—C27—C2613.2 (4)
O3iii—Na2—O12—C3823.4 (3)Na1v—O9—C27—C26176.5 (2)
O6—Na2—O12—C38113.9 (3)O7—C26—C27—O95.3 (4)
O7ii—Na2—O12—C38163.8 (3)O7—C26—C27—O8175.4 (2)
O1ii—Na2—O12—C3868.2 (3)C24—C23—C28—C3177.7 (3)
Na1iv—Na2—O12—C3873.0 (3)C22—C23—C28—C31100.1 (3)
O9ii—Na2—O12—Na10.28 (9)C24—C23—C28—C3042.4 (3)
O3iii—Na2—O12—Na1173.99 (9)C22—C23—C28—C30139.7 (2)
O6—Na2—O12—Na183.49 (9)C24—C23—C28—C29159.7 (2)
O7ii—Na2—O12—Na11.3 (2)C22—C23—C28—C2922.4 (3)
O1ii—Na2—O12—Na194.39 (8)C23—C28—C31—C3676.2 (3)
Na1iv—Na2—O12—Na1124.43 (8)C30—C28—C31—C3643.7 (3)
C7—O1—C1—C6165.8 (3)C29—C28—C31—C36161.3 (2)
Na2v—O1—C1—C647.8 (3)C23—C28—C31—C32102.6 (3)
C7—O1—C1—C214.7 (4)C30—C28—C31—C32137.5 (3)
Na2v—O1—C1—C2131.7 (3)C29—C28—C31—C3219.9 (3)
C6—C1—C2—C32.0 (4)C36—C31—C32—C333.1 (4)
O1—C1—C2—C3178.5 (3)C28—C31—C32—C33175.7 (2)
C1—C2—C3—C40.4 (5)C31—C32—C33—C341.3 (4)
C2—C3—C4—C51.1 (4)C32—C33—C34—C355.0 (4)
C2—C3—C4—C9175.3 (3)C32—C33—C34—O10174.3 (2)
C3—C4—C5—C61.1 (4)C37—O10—C34—C357.8 (4)
C9—C4—C5—C6175.4 (3)Na1—O10—C34—C35175.3 (2)
C4—C5—C6—C10.5 (4)C37—O10—C34—C33171.5 (2)
O1—C1—C6—C5178.4 (2)Na1—O10—C34—C335.4 (4)
C2—C1—C6—C52.0 (4)C33—C34—C35—C364.2 (4)
C1—O1—C7—C8167.0 (2)O10—C34—C35—C36175.0 (3)
Na2v—O1—C7—C855.7 (3)C34—C35—C36—C310.3 (4)
Na2vi—O3—C8—O236.7 (5)C32—C31—C36—C353.9 (4)
Na1v—O3—C8—O285.3 (4)C28—C31—C36—C35175.0 (3)
Na2vi—O3—C8—C7143.9 (2)C34—O10—C37—C38171.5 (2)
Na1v—O3—C8—C794.1 (3)Na1—O10—C37—C386.1 (3)
O1—C7—C8—O39.6 (4)Na1—O12—C38—O11167.0 (2)
O1—C7—C8—O2169.9 (3)Na2—O12—C38—O119.3 (5)
C3—C4—C9—C1128.1 (4)Na1—O12—C38—C3713.1 (4)
C5—C4—C9—C11155.7 (2)Na2—O12—C38—C37170.8 (2)
C3—C4—C9—C1293.8 (3)O10—C37—C38—O122.4 (4)
C5—C4—C9—C1282.5 (3)O10—C37—C38—O11177.6 (2)
C3—C4—C9—C10145.6 (3)
Symmetry codes: (i) x+1, y, z; (ii) x+1, y1/2, z+1/2; (iii) x, y1/2, z+1/2; (iv) x1, y, z; (v) x+1, y+1/2, z+1/2; (vi) x, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H1···O11vi0.821.682.396 (3)145
O8—H8···O5vi0.821.662.431 (3)155
Symmetry code: (vi) x, y+1/2, z+1/2.
(II) Poly[hexa-µ-aqua-diaquabis{µ3-2,2'-[sulfonylbis(1,4-phenyleneoxy)]diacetato}tetrasodium(I)] top
Crystal data top
[Na4(C16H14O8)2(H2O)8]Z = 1
Mr = 964.72F(000) = 500
Triclinic, P1Dx = 1.598 Mg m3
Hall symbol: P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.0980 (13) ÅCell parameters from 1238 reflections
b = 8.3820 (14) Åθ = 2.5–22.0°
c = 15.291 (2) ŵ = 0.27 mm1
α = 75.492 (1)°T = 295 K
β = 87.242 (2)°Block, colourless
γ = 86.712 (3)°0.16 × 0.12 × 0.09 mm
V = 1002.6 (3) Å3
Data collection top
Bruker APEXII CCD area-detector
diffractometer
4239 independent reflections
Radiation source: fine-focus sealed tube3543 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
φ and ω scansθmax = 25.0°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 99
Tmin = 0.958, Tmax = 0.976k = 99
5357 measured reflectionsl = 188
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.051H-atom parameters constrained
wR(F2) = 0.129 w = 1/[σ2(Fo2) + (0.0669P)2 + 0.4471P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max < 0.001
4239 reflectionsΔρmax = 0.93 e Å3
559 parametersΔρmin = 0.97 e Å3
4 restraintsAbsolute structure: Flack (1983), with 723 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.11 (12)
Special details top

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 (Å2) top
xyzUiso*/Ueq
Na10.3124 (3)0.1109 (3)0.96519 (19)0.0345 (6)
Na20.6663 (3)0.2077 (3)0.96850 (18)0.0322 (6)
Na30.9677 (3)0.3232 (3)1.13537 (18)0.0326 (6)
Na41.2695 (3)0.6072 (3)1.09278 (19)0.0362 (6)
O10.2175 (6)0.2711 (5)0.8099 (3)0.0356 (11)
O20.3141 (6)0.3929 (5)0.9420 (3)0.0374 (11)
O30.2079 (7)0.6464 (6)0.8785 (4)0.0464 (13)
O40.1245 (6)0.0070 (6)0.4953 (3)0.0451 (12)
O50.0186 (6)0.2457 (5)0.5864 (3)0.0377 (11)
O60.5892 (5)0.0598 (5)0.2830 (3)0.0359 (11)
O70.8025 (6)0.1305 (6)0.1448 (3)0.0477 (14)
O80.9654 (6)0.0915 (5)0.1982 (3)0.0392 (12)
O90.6929 (6)0.2288 (5)0.8120 (3)0.0407 (12)
O100.7323 (6)0.4799 (5)0.9525 (3)0.0361 (11)
O110.7770 (6)0.6570 (5)0.8662 (3)0.0430 (13)
O120.4925 (6)0.5172 (5)0.6054 (3)0.0413 (12)
O130.3660 (6)0.3741 (6)0.5021 (3)0.0435 (13)
O141.0669 (5)0.5360 (5)0.2906 (3)0.0321 (10)
O151.2618 (5)0.6361 (5)0.1480 (3)0.0324 (10)
O161.4169 (6)0.7742 (6)0.2187 (3)0.0384 (11)
O170.3706 (5)0.1841 (5)0.9761 (3)0.0328 (10)
H330.33270.23131.02850.049*
H320.32360.22610.93920.049*
O180.6104 (6)0.0817 (5)0.9858 (3)0.0405 (12)
H340.66350.16530.95830.061*
H350.65110.06251.03780.061*
O190.0110 (5)0.1221 (5)0.9766 (3)0.0388 (11)
H370.04250.11291.02670.058*
H360.06250.18250.94440.058*
O200.2587 (6)0.0908 (6)1.1286 (3)0.0411 (12)
H380.16780.04891.15010.062*
H390.33190.04081.16490.062*
O210.6824 (5)0.3164 (4)1.1323 (3)0.0392 (11)
H400.64460.40991.13440.059*
H410.62030.27931.16980.059*
O220.9581 (5)0.1991 (5)0.9757 (3)0.0380 (11)
H421.01060.24330.93760.057*
H430.98900.10050.96290.057*
O230.9750 (5)0.5758 (5)1.0875 (3)0.0364 (11)
H450.92790.66601.10920.055*
H440.93410.53511.03610.055*
O241.5515 (5)0.6360 (4)1.1089 (3)0.0429 (12)
H471.59740.59141.05820.064*
H461.61170.72241.12960.064*
C10.2422 (8)0.4965 (8)0.8798 (4)0.0291 (15)
C20.1947 (8)0.4451 (7)0.7967 (4)0.0311 (15)
H2A0.07970.47830.78420.037*
H2B0.26220.50020.74500.037*
C30.1621 (8)0.2005 (7)0.7460 (4)0.0288 (15)
C40.0896 (9)0.2883 (8)0.6663 (5)0.0361 (17)
H40.07290.40230.65410.043*
C50.0429 (8)0.2030 (8)0.6053 (4)0.0309 (15)
H50.00340.26020.55120.037*
C60.0647 (8)0.0328 (8)0.6247 (4)0.0280 (15)
C70.1333 (9)0.0555 (8)0.7054 (4)0.0361 (17)
H70.14820.16970.71860.043*
C80.1782 (9)0.0316 (8)0.7650 (5)0.0376 (17)
H80.22100.02600.82000.045*
C90.1909 (8)0.0393 (8)0.4643 (4)0.0290 (15)
C100.3225 (8)0.1522 (8)0.4747 (4)0.0316 (15)
H100.32070.24670.52210.038*
C110.4593 (8)0.1261 (8)0.4144 (4)0.0331 (16)
H110.54690.20430.41990.040*
C120.4623 (8)0.0186 (8)0.3462 (4)0.0285 (14)
C130.3284 (8)0.1348 (8)0.3383 (5)0.0360 (16)
H130.33070.23290.29350.043*
C140.1951 (8)0.1033 (8)0.3967 (5)0.0346 (16)
H140.10570.17950.39060.041*
C150.7276 (8)0.0541 (8)0.2867 (5)0.0321 (15)
H15A0.68920.16300.28980.038*
H15B0.78820.06010.34070.038*
C160.8407 (8)0.0014 (8)0.2042 (5)0.0315 (15)
C170.7400 (8)0.5172 (8)0.8790 (5)0.0314 (15)
C180.6937 (9)0.3844 (7)0.7948 (5)0.0362 (16)
H18A0.77260.38990.74580.043*
H18B0.58490.40320.77650.043*
C190.6501 (8)0.0899 (7)0.7448 (4)0.0283 (14)
C200.6825 (9)0.0561 (8)0.7642 (5)0.0400 (17)
H200.73450.05450.81740.048*
C210.6387 (10)0.2058 (8)0.7057 (5)0.0391 (17)
H210.66100.30500.71860.047*
C220.5608 (7)0.2034 (7)0.6277 (4)0.0253 (14)
C230.5330 (8)0.0569 (8)0.6062 (5)0.0337 (16)
H230.48530.05810.55190.040*
C240.5762 (8)0.0922 (8)0.6659 (5)0.0355 (16)
H240.55580.19160.65280.043*
C250.6739 (8)0.4422 (7)0.4755 (4)0.0254 (14)
C260.7981 (8)0.5358 (7)0.4921 (4)0.0305 (15)
H260.79160.57610.54360.037*
C270.9332 (8)0.5700 (8)0.4315 (4)0.0331 (16)
H271.01690.63350.44210.040*
C280.9412 (8)0.5088 (7)0.3559 (4)0.0276 (14)
C290.8180 (9)0.4127 (8)0.3405 (5)0.0353 (16)
H290.82520.37100.28950.042*
C300.6850 (8)0.3784 (8)0.4003 (5)0.0354 (16)
H300.60280.31260.39020.042*
C311.2021 (8)0.6310 (8)0.3044 (4)0.0335 (15)
H31A1.27240.56490.35080.040*
H31B1.15950.72750.32390.040*
C321.3020 (8)0.6840 (7)0.2151 (5)0.0281 (14)
S10.0202 (2)0.0725 (2)0.54321 (13)0.0309 (4)
S20.5052 (2)0.39511 (19)0.55314 (12)0.0304 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.0341 (14)0.0268 (13)0.0434 (17)0.0004 (10)0.0034 (12)0.0104 (12)
Na20.0319 (13)0.0325 (13)0.0327 (15)0.0003 (10)0.0042 (11)0.0088 (11)
Na30.0289 (13)0.0352 (14)0.0363 (15)0.0027 (10)0.0042 (11)0.0141 (12)
Na40.0350 (14)0.0378 (14)0.0405 (16)0.0031 (11)0.0042 (12)0.0187 (12)
O10.058 (3)0.029 (2)0.023 (2)0.000 (2)0.009 (2)0.0127 (19)
O20.054 (3)0.026 (2)0.032 (3)0.001 (2)0.010 (2)0.006 (2)
O30.072 (4)0.030 (3)0.042 (3)0.005 (2)0.019 (3)0.016 (2)
O40.032 (3)0.067 (3)0.040 (3)0.004 (2)0.012 (2)0.020 (3)
O50.049 (3)0.036 (3)0.034 (3)0.016 (2)0.007 (2)0.018 (2)
O60.036 (3)0.035 (3)0.032 (3)0.006 (2)0.005 (2)0.002 (2)
O70.052 (3)0.040 (3)0.038 (3)0.012 (2)0.008 (2)0.010 (2)
O80.032 (3)0.038 (3)0.047 (3)0.008 (2)0.004 (2)0.015 (2)
O90.070 (4)0.021 (2)0.029 (3)0.003 (2)0.013 (2)0.002 (2)
O100.053 (3)0.029 (2)0.027 (3)0.002 (2)0.008 (2)0.007 (2)
O110.065 (3)0.023 (2)0.043 (3)0.009 (2)0.014 (3)0.010 (2)
O120.058 (3)0.030 (2)0.031 (3)0.012 (2)0.005 (2)0.002 (2)
O130.032 (3)0.050 (3)0.038 (3)0.001 (2)0.007 (2)0.008 (2)
O140.039 (3)0.034 (2)0.024 (2)0.0114 (19)0.005 (2)0.0074 (19)
O150.030 (2)0.042 (3)0.029 (3)0.0042 (19)0.003 (2)0.015 (2)
O160.033 (3)0.044 (3)0.043 (3)0.012 (2)0.005 (2)0.019 (2)
O170.037 (3)0.034 (2)0.028 (3)0.0079 (19)0.003 (2)0.008 (2)
O180.038 (3)0.034 (2)0.049 (3)0.008 (2)0.006 (2)0.007 (2)
O190.031 (3)0.041 (3)0.045 (3)0.002 (2)0.004 (2)0.011 (2)
O200.041 (3)0.039 (3)0.040 (3)0.001 (2)0.007 (2)0.004 (2)
O210.031 (3)0.044 (3)0.041 (3)0.001 (2)0.003 (2)0.009 (2)
O220.039 (3)0.035 (3)0.043 (3)0.011 (2)0.000 (2)0.016 (2)
O230.038 (3)0.027 (2)0.042 (3)0.0004 (19)0.008 (2)0.004 (2)
O240.035 (3)0.041 (3)0.047 (3)0.007 (2)0.002 (2)0.002 (2)
C10.030 (3)0.028 (4)0.029 (4)0.004 (3)0.003 (3)0.009 (3)
C20.041 (4)0.024 (3)0.032 (4)0.002 (3)0.004 (3)0.012 (3)
C30.034 (4)0.026 (3)0.027 (4)0.001 (3)0.001 (3)0.009 (3)
C40.050 (4)0.029 (4)0.029 (4)0.009 (3)0.001 (3)0.010 (3)
C50.039 (4)0.032 (4)0.025 (4)0.004 (3)0.003 (3)0.013 (3)
C60.033 (4)0.033 (4)0.020 (3)0.001 (3)0.006 (3)0.012 (3)
C70.061 (5)0.025 (3)0.025 (4)0.002 (3)0.003 (3)0.010 (3)
C80.057 (4)0.032 (4)0.022 (4)0.004 (3)0.012 (3)0.000 (3)
C90.038 (4)0.030 (3)0.022 (3)0.000 (3)0.004 (3)0.014 (3)
C100.037 (4)0.032 (3)0.024 (4)0.002 (3)0.003 (3)0.005 (3)
C110.036 (4)0.034 (4)0.026 (4)0.011 (3)0.005 (3)0.004 (3)
C120.033 (4)0.034 (4)0.018 (3)0.002 (3)0.002 (3)0.007 (3)
C130.042 (4)0.034 (4)0.029 (4)0.008 (3)0.003 (3)0.004 (3)
C140.036 (4)0.031 (4)0.034 (4)0.010 (3)0.001 (3)0.007 (3)
C150.032 (3)0.031 (3)0.032 (4)0.001 (3)0.006 (3)0.004 (3)
C160.035 (4)0.025 (3)0.040 (4)0.007 (3)0.002 (3)0.016 (3)
C170.031 (4)0.026 (3)0.035 (4)0.002 (3)0.001 (3)0.005 (3)
C180.053 (4)0.027 (4)0.028 (4)0.002 (3)0.000 (3)0.008 (3)
C190.041 (4)0.021 (3)0.022 (3)0.001 (3)0.001 (3)0.004 (3)
C200.056 (5)0.035 (4)0.031 (4)0.000 (3)0.011 (3)0.010 (3)
C210.062 (5)0.023 (3)0.032 (4)0.011 (3)0.007 (3)0.003 (3)
C220.027 (3)0.027 (3)0.020 (3)0.000 (3)0.002 (3)0.001 (3)
C230.042 (4)0.036 (4)0.024 (4)0.000 (3)0.003 (3)0.009 (3)
C240.049 (4)0.028 (4)0.029 (4)0.008 (3)0.001 (3)0.005 (3)
C250.033 (3)0.023 (3)0.017 (3)0.000 (3)0.004 (3)0.001 (3)
C260.043 (4)0.026 (3)0.022 (3)0.005 (3)0.001 (3)0.005 (3)
C270.038 (4)0.030 (3)0.030 (4)0.008 (3)0.001 (3)0.004 (3)
C280.036 (4)0.022 (3)0.023 (4)0.002 (3)0.002 (3)0.002 (3)
C290.044 (4)0.034 (4)0.027 (4)0.010 (3)0.001 (3)0.005 (3)
C300.039 (4)0.030 (4)0.037 (4)0.013 (3)0.003 (3)0.006 (3)
C310.036 (4)0.041 (4)0.026 (4)0.007 (3)0.001 (3)0.011 (3)
C320.027 (3)0.020 (3)0.039 (4)0.006 (3)0.002 (3)0.011 (3)
S10.0316 (9)0.0351 (10)0.0308 (10)0.0053 (7)0.0006 (7)0.0167 (8)
S20.0313 (9)0.0280 (9)0.0276 (9)0.0015 (7)0.0001 (7)0.0002 (7)
Geometric parameters (Å, º) top
Na1—O22.301 (5)O23—H450.8500
Na1—O192.437 (5)O23—H440.8500
Na1—O182.440 (5)O24—H470.8501
Na1—O172.456 (5)O24—H460.8500
Na1—O202.481 (5)C1—C21.513 (9)
Na1—O12.548 (5)C2—H2A0.9700
Na1—Na4i3.415 (4)C2—H2B0.9700
Na1—Na23.797 (3)C3—C81.372 (9)
Na2—O222.378 (5)C3—C41.394 (9)
Na2—O102.383 (5)C4—C51.387 (9)
Na2—O172.391 (5)C4—H40.9300
Na2—O92.442 (5)C5—C61.385 (8)
Na2—O212.449 (5)C5—H50.9300
Na2—O182.519 (5)C6—C71.393 (9)
Na2—Na33.535 (4)C6—S11.759 (6)
Na3—O212.310 (5)C7—C81.374 (10)
Na3—O8ii2.371 (5)C7—H70.9300
Na3—O15iii2.396 (5)C8—H80.9300
Na3—O232.403 (5)C9—C141.371 (9)
Na3—O222.405 (5)C9—C101.372 (9)
Na3—O14iii2.519 (5)C9—S11.778 (7)
Na3—Na43.467 (3)C10—C111.398 (9)
Na4—O242.301 (5)C10—H100.9300
Na4—O2iv2.317 (5)C11—C121.388 (9)
Na4—O232.387 (5)C11—H110.9300
Na4—O15iii2.391 (5)C12—C131.404 (9)
Na4—O20iv2.458 (5)C13—C141.361 (9)
Na4—Na1iv3.415 (4)C13—H130.9300
O1—C31.367 (8)C14—H140.9300
O1—C21.424 (7)C15—C161.510 (9)
O2—C11.256 (7)C15—H15A0.9700
O3—C11.267 (7)C15—H15B0.9700
O4—S11.450 (5)C17—C181.522 (9)
O5—S11.437 (5)C18—H18A0.9700
O6—C121.374 (7)C18—H18B0.9700
O6—C151.424 (7)C19—C201.372 (9)
O7—C161.276 (8)C19—C241.376 (9)
O8—C161.240 (7)C20—C211.385 (9)
O9—C191.386 (7)C20—H200.9300
O9—C181.393 (8)C21—C221.382 (9)
O10—C171.237 (8)C21—H210.9300
O11—C171.253 (8)C22—C231.381 (9)
O12—S21.444 (5)C22—S21.770 (6)
O13—S21.445 (5)C23—C241.388 (9)
O14—C281.378 (8)C23—H230.9300
O14—C311.443 (7)C24—H240.9300
O15—C321.255 (8)C25—C261.381 (9)
O16—C321.244 (7)C25—C301.382 (9)
O17—H330.8500C25—S21.762 (6)
O17—H320.8500C26—C271.393 (9)
O18—H340.8500C26—H260.9300
O18—H350.8499C27—C281.375 (9)
O19—H370.8499C27—H270.9300
O19—H360.8500C28—C291.382 (9)
O20—H380.8501C29—C301.374 (10)
O20—H390.8500C29—H290.9300
O21—H400.8500C30—H300.9300
O21—H410.8500C31—C321.532 (9)
O22—H420.8501C31—H31A0.9700
O22—H430.8500C31—H31B0.9700
O2—Na1—O1990.70 (18)H38—O20—H39105.6
O2—Na1—O1891.65 (18)Na3—O21—Na295.91 (18)
O19—Na1—O18168.8 (2)Na3—O21—H40113.1
O2—Na1—O17167.8 (2)Na2—O21—H4096.3
O19—Na1—O17100.84 (17)Na3—O21—H41122.4
O18—Na1—O1777.78 (16)Na2—O21—H41122.7
O2—Na1—O2088.47 (18)H40—O21—H41103.9
O19—Na1—O2078.00 (18)Na2—O22—Na395.33 (18)
O18—Na1—O2091.14 (18)Na2—O22—H42112.7
O17—Na1—O2097.68 (17)Na3—O22—H42121.1
O2—Na1—O165.95 (16)Na2—O22—H43111.5
O19—Na1—O174.39 (17)Na3—O22—H43111.4
O18—Na1—O1116.47 (19)H42—O22—H43104.8
O17—Na1—O1113.23 (17)Na4—O23—Na392.72 (17)
O20—Na1—O1141.60 (18)Na4—O23—H45112.7
O2—Na1—Na4i42.50 (13)Na3—O23—H45131.6
O19—Na1—Na4i83.13 (14)Na4—O23—H44117.1
O18—Na1—Na4i91.25 (14)Na3—O23—H4496.7
O17—Na1—Na4i142.29 (15)H45—O23—H44105.9
O20—Na1—Na4i45.98 (12)Na4—O24—H47107.9
O1—Na1—Na4i104.01 (13)Na4—O24—H46129.4
O2—Na1—Na2130.58 (15)H47—O24—H46104.6
O19—Na1—Na2138.65 (14)O2—C1—O3125.6 (6)
O18—Na1—Na240.80 (12)O2—C1—C2119.4 (6)
O17—Na1—Na237.82 (11)O3—C1—C2115.0 (6)
O20—Na1—Na2102.02 (13)O1—C2—C1110.5 (5)
O1—Na1—Na2116.35 (14)O1—C2—H2A109.5
Na4i—Na1—Na2126.83 (9)C1—C2—H2A109.5
O22—Na2—O1083.18 (17)O1—C2—H2B109.5
O22—Na2—O17170.55 (19)C1—C2—H2B109.5
O10—Na2—O17105.15 (18)H2A—C2—H2B108.1
O22—Na2—O991.09 (19)O1—C3—C8115.9 (6)
O10—Na2—O965.79 (16)O1—C3—C4124.3 (6)
O17—Na2—O996.40 (18)C8—C3—C4119.7 (6)
O22—Na2—O2183.07 (17)C5—C4—C3118.9 (6)
O10—Na2—O2188.26 (16)C5—C4—H4120.5
O17—Na2—O2192.58 (17)C3—C4—H4120.5
O9—Na2—O21153.94 (17)C6—C5—C4120.2 (6)
O22—Na2—O1894.20 (17)C6—C5—H5119.9
O10—Na2—O18177.37 (19)C4—C5—H5119.9
O17—Na2—O1877.48 (16)C5—C6—C7120.8 (6)
O9—Na2—O18114.36 (18)C5—C6—S1119.8 (5)
O21—Na2—O1891.45 (17)C7—C6—S1119.2 (4)
O22—Na2—Na342.64 (13)C8—C7—C6117.9 (6)
O10—Na2—Na381.96 (13)C8—C7—H7121.0
O17—Na2—Na3132.95 (15)C6—C7—H7121.0
O9—Na2—Na3127.31 (15)C3—C8—C7122.2 (6)
O21—Na2—Na340.55 (11)C3—C8—H8118.9
O18—Na2—Na396.13 (13)C7—C8—H8118.9
O22—Na2—Na1133.25 (14)C14—C9—C10120.3 (6)
O10—Na2—Na1143.35 (15)C14—C9—S1120.0 (5)
O17—Na2—Na139.05 (11)C10—C9—S1119.6 (5)
O9—Na2—Na1103.58 (13)C9—C10—C11120.3 (6)
O21—Na2—Na198.80 (13)C9—C10—H10119.8
O18—Na2—Na139.27 (11)C11—C10—H10119.8
Na3—Na2—Na1125.61 (9)C12—C11—C10118.9 (6)
O21—Na3—O8ii92.76 (16)C12—C11—H11120.6
O21—Na3—O15iii173.21 (19)C10—C11—H11120.6
O8ii—Na3—O15iii91.36 (17)O6—C12—C11124.7 (6)
O21—Na3—O2388.42 (16)O6—C12—C13115.4 (5)
O8ii—Na3—O23174.0 (2)C11—C12—C13119.8 (6)
O15iii—Na3—O2386.92 (16)C14—C13—C12119.7 (6)
O21—Na3—O2285.46 (17)C14—C13—H13120.1
O8ii—Na3—O22102.87 (18)C12—C13—H13120.1
O15iii—Na3—O2298.87 (17)C13—C14—C9120.9 (6)
O23—Na3—O2283.13 (18)C13—C14—H14119.5
O21—Na3—O14iii111.09 (18)C9—C14—H14119.5
O8ii—Na3—O14iii80.65 (17)O6—C15—C16110.5 (5)
O15iii—Na3—O14iii64.32 (15)O6—C15—H15A109.5
O23—Na3—O14iii93.39 (16)C16—C15—H15A109.5
O22—Na3—O14iii163.06 (18)O6—C15—H15B109.5
O21—Na3—Na4131.84 (14)C16—C15—H15B109.5
O8ii—Na3—Na4134.83 (15)H15A—C15—H15B108.1
O15iii—Na3—Na443.54 (12)O8—C16—O7123.9 (6)
O23—Na3—Na443.45 (12)O8—C16—C15117.2 (6)
O22—Na3—Na489.44 (14)O7—C16—C15118.8 (5)
O14iii—Na3—Na476.89 (12)O10—C17—O11126.6 (6)
C32iii—Na3—Na463.81 (13)O10—C17—C18118.2 (6)
O21—Na3—Na243.54 (12)O11—C17—C18115.2 (6)
O8ii—Na3—Na2103.21 (14)O9—C18—C17110.3 (5)
O15iii—Na3—Na2140.17 (15)O9—C18—H18A109.6
O23—Na3—Na281.71 (13)C17—C18—H18A109.6
O22—Na3—Na242.04 (12)O9—C18—H18B109.6
O14iii—Na3—Na2153.93 (14)C17—C18—H18B109.6
C32iii—Na3—Na2155.30 (16)H18A—C18—H18B108.1
Na4—Na3—Na2114.07 (9)C20—C19—C24121.1 (6)
O24—Na4—O2iv88.47 (18)C20—C19—O9114.1 (6)
O24—Na4—O23175.7 (2)C24—C19—O9124.8 (6)
O2iv—Na4—O2395.82 (19)C19—C20—C21120.8 (7)
O24—Na4—O15iii89.91 (16)C19—C20—H20119.6
O2iv—Na4—O15iii123.79 (18)C21—C20—H20119.6
O23—Na4—O15iii87.41 (17)C22—C21—C20118.0 (6)
O24—Na4—O20iv89.14 (17)C22—C21—H21121.0
O2iv—Na4—O20iv88.68 (18)C20—C21—H21121.0
O23—Na4—O20iv91.30 (17)C23—C22—C21121.4 (6)
O15iii—Na4—O20iv147.5 (2)C23—C22—S2120.7 (5)
O24—Na4—Na1iv87.60 (13)C21—C22—S2117.8 (5)
O2iv—Na4—Na1iv42.15 (12)C22—C23—C24119.9 (6)
O23—Na4—Na1iv95.81 (14)C22—C23—H23120.1
O15iii—Na4—Na1iv165.76 (16)C24—C23—H23120.1
O20iv—Na4—Na1iv46.54 (13)C19—C24—C23118.7 (6)
O24—Na4—Na3133.57 (14)C19—C24—H24120.7
O2iv—Na4—Na3115.25 (14)C23—C24—H24120.7
O23—Na4—Na343.83 (12)C26—C25—C30120.3 (6)
O15iii—Na4—Na343.66 (12)C26—C25—S2120.1 (5)
O20iv—Na4—Na3128.17 (16)C30—C25—S2119.6 (5)
Na1iv—Na4—Na3137.11 (10)C25—C26—C27120.0 (6)
C3—O1—C2118.5 (5)C25—C26—H26120.0
C3—O1—Na1124.5 (4)C27—C26—H26120.0
C2—O1—Na1116.1 (4)C28—C27—C26119.2 (6)
C1—O2—Na1125.4 (4)C28—C27—H27120.4
C1—O2—Na4i122.1 (4)C26—C27—H27120.4
Na1—O2—Na4i95.35 (19)C27—C28—O14124.6 (6)
C12—O6—C15118.1 (5)C27—C28—C29120.5 (6)
C16—O8—Na3v123.9 (4)O14—C28—C29114.9 (6)
C19—O9—C18119.8 (5)C30—C29—C28120.3 (7)
C19—O9—Na2117.7 (4)C30—C29—H29119.8
C18—O9—Na2118.7 (4)C28—C29—H29119.8
C17—O10—Na2123.7 (4)C29—C30—C25119.6 (6)
C28—O14—C31117.5 (5)C29—C30—H30120.2
C28—O14—Na3vi113.3 (3)C25—C30—H30120.2
C31—O14—Na3vi105.1 (3)O14—C31—C32108.5 (5)
C32—O15—Na4vi140.7 (4)O14—C31—H31A110.0
C32—O15—Na3vi108.2 (4)C32—C31—H31A110.0
Na4vi—O15—Na3vi92.81 (17)O14—C31—H31B110.0
Na2—O17—Na1103.13 (18)C32—C31—H31B110.0
Na2—O17—H33111.2H31A—C31—H31B108.4
Na1—O17—H33104.0O16—C32—O15127.3 (6)
Na2—O17—H32114.5O16—C32—C31113.5 (6)
Na1—O17—H32117.4O15—C32—C31119.2 (6)
H33—O17—H32106.2O16—C32—Na3vi143.9 (4)
Na1—O18—Na299.93 (18)O15—C32—Na3vi48.7 (3)
Na1—O18—H34114.6C31—C32—Na3vi82.5 (4)
Na2—O18—H34125.5O5—S1—O4118.6 (3)
Na1—O18—H35121.8O5—S1—C6108.2 (3)
Na2—O18—H3594.8O4—S1—C6109.0 (3)
H34—O18—H35100.4O5—S1—C9108.4 (3)
Na1—O19—H37122.5O4—S1—C9106.9 (3)
Na1—O19—H36132.7C6—S1—C9104.9 (3)
H37—O19—H3695.9O12—S2—O13119.5 (3)
Na4i—O20—Na187.49 (17)O12—S2—C25107.7 (3)
Na4i—O20—H38117.5O13—S2—C25106.8 (3)
Na1—O20—H38114.9O12—S2—C22107.4 (3)
Na4i—O20—H39113.5O13—S2—C22108.9 (3)
Na1—O20—H39117.7C25—S2—C22105.8 (3)
O2—Na1—Na2—O2213.5 (3)O10—Na2—O9—C1814.4 (5)
O19—Na1—Na2—O22170.3 (3)O17—Na2—O9—C1889.4 (5)
O18—Na1—Na2—O227.3 (3)O21—Na2—O9—C1820.1 (7)
O17—Na1—Na2—O22171.9 (3)O18—Na2—O9—C18168.5 (5)
O20—Na1—Na2—O2284.9 (2)Na3—Na2—O9—C1872.0 (5)
O1—Na1—Na2—O2293.5 (2)Na1—Na2—O9—C18128.4 (5)
Na4i—Na1—Na2—O2241.6 (2)O22—Na2—O10—C1799.3 (5)
O2—Na1—Na2—O10158.7 (3)O17—Na2—O10—C1785.3 (5)
O19—Na1—Na2—O1017.5 (4)O9—Na2—O10—C175.0 (5)
O18—Na1—Na2—O10179.6 (3)O21—Na2—O10—C17177.5 (5)
O17—Na1—Na2—O1015.8 (3)Na3—Na2—O10—C17142.3 (5)
O20—Na1—Na2—O10102.9 (3)Na1—Na2—O10—C1775.0 (6)
O1—Na1—Na2—O1078.8 (3)O10—Na2—O17—Na1170.29 (17)
Na4i—Na1—Na2—O10146.1 (2)O9—Na2—O17—Na1103.69 (18)
O2—Na1—Na2—O17174.5 (3)O21—Na2—O17—Na1100.82 (18)
O19—Na1—Na2—O171.6 (3)O18—Na2—O17—Na19.90 (18)
O18—Na1—Na2—O17164.6 (3)Na3—Na2—O17—Na196.6 (2)
O20—Na1—Na2—O1787.1 (2)O2—Na1—O17—Na220.1 (10)
O1—Na1—Na2—O1794.6 (2)O19—Na1—O17—Na2178.89 (19)
Na4i—Na1—Na2—O17130.3 (2)O18—Na1—O17—Na210.21 (19)
O2—Na1—Na2—O991.2 (2)O20—Na1—O17—Na299.7 (2)
O19—Na1—Na2—O985.0 (3)O1—Na1—O17—Na2103.6 (2)
O18—Na1—Na2—O9112.0 (2)Na4i—Na1—O17—Na286.1 (3)
O17—Na1—Na2—O983.4 (2)O2—Na1—O18—Na2164.3 (2)
O20—Na1—Na2—O9170.42 (19)O19—Na1—O18—Na293.7 (10)
O1—Na1—Na2—O911.2 (2)O17—Na1—O18—Na29.58 (18)
Na4i—Na1—Na2—O9146.32 (15)O20—Na1—O18—Na2107.19 (19)
O2—Na1—Na2—O21102.3 (2)O1—Na1—O18—Na2100.5 (2)
O19—Na1—Na2—O2181.5 (3)Na4i—Na1—O18—Na2153.18 (16)
O18—Na1—Na2—O2181.4 (2)O22—Na2—O18—Na1174.67 (19)
O17—Na1—Na2—O2183.2 (2)O17—Na2—O18—Na19.85 (18)
O20—Na1—Na2—O213.87 (17)O9—Na2—O18—Na181.6 (2)
O1—Na1—Na2—O21177.76 (17)O21—Na2—O18—Na1102.18 (19)
Na4i—Na1—Na2—O2147.13 (16)Na3—Na2—O18—Na1142.55 (15)
O2—Na1—Na2—O1820.9 (3)O2—Na1—O20—Na4i0.99 (18)
O19—Na1—Na2—O18163.0 (3)O19—Na1—O20—Na4i92.03 (17)
O17—Na1—Na2—O18164.6 (3)O18—Na1—O20—Na4i90.63 (16)
O20—Na1—Na2—O1877.6 (2)O17—Na1—O20—Na4i168.45 (16)
O1—Na1—Na2—O18100.8 (2)O1—Na1—O20—Na4i47.3 (3)
Na4i—Na1—Na2—O1834.3 (2)Na2—Na1—O20—Na4i130.29 (12)
O2—Na1—Na2—Na368.9 (2)O8ii—Na3—O21—Na2106.33 (17)
O19—Na1—Na2—Na3114.9 (2)O23—Na3—O21—Na279.60 (17)
O18—Na1—Na2—Na348.0 (2)O22—Na3—O21—Na23.63 (17)
O17—Na1—Na2—Na3116.6 (2)O14iii—Na3—O21—Na2172.62 (16)
O20—Na1—Na2—Na329.52 (17)C32iii—Na3—O21—Na2153.0 (4)
O1—Na1—Na2—Na3148.84 (15)Na4—Na3—O21—Na281.5 (2)
Na4i—Na1—Na2—Na313.74 (17)O22—Na2—O21—Na33.69 (17)
O22—Na2—Na3—O21174.6 (3)O10—Na2—O21—Na379.65 (17)
O10—Na2—Na3—O2196.8 (2)O17—Na2—O21—Na3175.27 (16)
O17—Na2—Na3—O216.5 (2)O9—Na2—O21—Na374.5 (4)
O9—Na2—Na3—O21147.8 (2)O18—Na2—O21—Na397.74 (17)
O18—Na2—Na3—O2185.0 (2)Na1—Na2—O21—Na3136.50 (13)
Na1—Na2—Na3—O2156.80 (17)O10—Na2—O22—Na385.53 (18)
O22—Na2—Na3—O8ii94.7 (2)O9—Na2—O22—Na3150.99 (17)
O10—Na2—Na3—O8ii176.69 (19)O21—Na2—O22—Na33.54 (16)
O17—Na2—Na3—O8ii73.5 (2)O18—Na2—O22—Na394.49 (19)
O9—Na2—Na3—O8ii132.2 (2)Na1—Na2—O22—Na399.1 (2)
O21—Na2—Na3—O8ii79.9 (2)O21—Na3—O22—Na23.73 (17)
O18—Na2—Na3—O8ii5.13 (19)O8ii—Na3—O22—Na295.54 (19)
Na1—Na2—Na3—O8ii23.13 (18)O15iii—Na3—O22—Na2171.00 (17)
O22—Na2—Na3—O15iii14.0 (3)O23—Na3—O22—Na285.22 (17)
O10—Na2—Na3—O15iii74.7 (3)O14iii—Na3—O22—Na2164.2 (6)
O17—Na2—Na3—O15iii177.9 (3)C32iii—Na3—O22—Na2170.93 (17)
O9—Na2—Na3—O15iii23.6 (3)Na4—Na3—O22—Na2128.33 (14)
O21—Na2—Na3—O15iii171.4 (3)O2iv—Na4—O23—Na3120.86 (18)
O18—Na2—Na3—O15iii103.5 (2)O15iii—Na4—O23—Na32.85 (18)
Na1—Na2—Na3—O15iii131.8 (2)O20iv—Na4—O23—Na3150.33 (18)
O22—Na2—Na3—O2388.9 (2)Na1iv—Na4—O23—Na3163.24 (14)
O10—Na2—Na3—O230.28 (18)O21—Na3—O23—Na4177.91 (18)
O17—Na2—Na3—O23103.0 (2)O15iii—Na3—O23—Na42.85 (18)
O9—Na2—Na3—O2351.4 (2)O22—Na3—O23—Na496.47 (18)
O21—Na2—Na3—O2396.49 (19)O14iii—Na3—O23—Na466.87 (18)
O18—Na2—Na3—O23178.46 (18)C32iii—Na3—O23—Na416.9 (2)
Na1—Na2—Na3—O23153.28 (14)Na2—Na3—O23—Na4138.88 (15)
O10—Na2—Na3—O2288.6 (2)Na1—O2—C1—O3161.8 (5)
O17—Na2—Na3—O22168.1 (3)Na4i—O2—C1—O336.3 (9)
O9—Na2—Na3—O2237.6 (2)Na1—O2—C1—C220.3 (8)
O21—Na2—Na3—O22174.6 (3)Na4i—O2—C1—C2145.7 (5)
O18—Na2—Na3—O2289.5 (2)C3—O1—C2—C1172.3 (5)
Na1—Na2—Na3—O22117.8 (2)Na1—O1—C2—C12.9 (7)
O22—Na2—Na3—O14iii169.6 (4)O2—C1—C2—O19.7 (8)
O10—Na2—Na3—O14iii81.0 (3)O3—C1—C2—O1172.1 (5)
O17—Na2—Na3—O14iii22.3 (4)C2—O1—C3—C8176.1 (6)
O9—Na2—Na3—O14iii132.0 (3)Na1—O1—C3—C87.7 (8)
O21—Na2—Na3—O14iii15.8 (3)C2—O1—C3—C42.5 (9)
O18—Na2—Na3—O14iii100.9 (3)Na1—O1—C3—C4170.9 (5)
Na1—Na2—Na3—O14iii72.6 (3)O1—C3—C4—C5178.1 (6)
O22—Na2—Na3—C32iii20.1 (4)C8—C3—C4—C53.3 (10)
O10—Na2—Na3—C32iii108.7 (4)C3—C4—C5—C61.5 (10)
O17—Na2—Na3—C32iii148.0 (3)C4—C5—C6—C70.2 (10)
O9—Na2—Na3—C32iii57.7 (4)C4—C5—C6—S1175.0 (5)
O21—Na2—Na3—C32iii154.5 (4)C5—C6—C7—C80.1 (10)
O18—Na2—Na3—C32iii69.4 (4)S1—C6—C7—C8175.2 (6)
Na1—Na2—Na3—C32iii97.7 (4)O1—C3—C8—C7177.6 (7)
O22—Na2—Na3—Na459.22 (19)C4—C3—C8—C73.7 (11)
O10—Na2—Na3—Na429.41 (16)C6—C7—C8—C32.0 (11)
O17—Na2—Na3—Na4132.65 (19)C14—C9—C10—C112.5 (10)
O9—Na2—Na3—Na421.7 (2)S1—C9—C10—C11178.6 (5)
O21—Na2—Na3—Na4126.19 (18)C9—C10—C11—C122.4 (10)
O18—Na2—Na3—Na4148.77 (14)C15—O6—C12—C110.6 (9)
Na1—Na2—Na3—Na4177.02 (10)C15—O6—C12—C13179.2 (6)
O21—Na3—Na4—O24172.4 (3)C10—C11—C12—O6179.7 (6)
O8ii—Na3—Na4—O243.5 (3)C10—C11—C12—C130.6 (10)
O15iii—Na3—Na4—O240.7 (3)O6—C12—C13—C14178.5 (6)
O23—Na3—Na4—O24175.2 (3)C11—C12—C13—C141.2 (10)
O22—Na3—Na4—O24104.3 (2)C12—C13—C14—C91.2 (10)
O14iii—Na3—Na4—O2465.7 (2)C10—C9—C14—C130.6 (10)
C32iii—Na3—Na4—O2413.4 (3)S1—C9—C14—C13176.7 (5)
Na2—Na3—Na4—O24139.4 (2)C12—O6—C15—C16171.1 (5)
O21—Na3—Na4—O2iv73.6 (3)Na3v—O8—C16—O793.1 (7)
O8ii—Na3—Na4—O2iv117.5 (3)Na3v—O8—C16—C1586.0 (7)
O15iii—Na3—Na4—O2iv113.4 (2)O6—C15—C16—O8178.9 (5)
O23—Na3—Na4—O2iv70.8 (2)O6—C15—C16—O70.3 (8)
O22—Na3—Na4—O2iv9.8 (2)Na2—O10—C17—O11178.6 (5)
O14iii—Na3—Na4—O2iv179.7 (2)Na2—O10—C17—C184.2 (8)
C32iii—Na3—Na4—O2iv127.5 (2)C19—O9—C18—C17178.5 (5)
Na2—Na3—Na4—O2iv25.30 (19)Na2—O9—C18—C1720.7 (7)
O21—Na3—Na4—O232.8 (2)O10—C17—C18—O916.3 (9)
O8ii—Na3—Na4—O23171.7 (3)O11—C17—C18—O9166.1 (6)
O15iii—Na3—Na4—O23175.9 (3)C18—O9—C19—C20168.9 (6)
O22—Na3—Na4—O2380.6 (2)Na2—O9—C19—C2033.1 (7)
O14iii—Na3—Na4—O23109.5 (2)C18—O9—C19—C2413.3 (10)
C32iii—Na3—Na4—O23161.8 (2)Na2—O9—C19—C24144.8 (6)
Na2—Na3—Na4—O2345.47 (18)C24—C19—C20—C211.3 (11)
O21—Na3—Na4—O15iii173.1 (3)O9—C19—C20—C21176.6 (6)
O8ii—Na3—Na4—O15iii4.2 (3)C19—C20—C21—C220.3 (11)
O23—Na3—Na4—O15iii175.9 (3)C20—C21—C22—C232.6 (11)
O22—Na3—Na4—O15iii103.5 (2)C20—C21—C22—S2180.0 (5)
O14iii—Na3—Na4—O15iii66.36 (19)C21—C22—C23—C243.2 (10)
C32iii—Na3—Na4—O15iii14.1 (2)S2—C22—C23—C24179.5 (5)
Na2—Na3—Na4—O15iii138.66 (19)C20—C19—C24—C230.7 (10)
O21—Na3—Na4—O20iv36.2 (3)O9—C19—C24—C23177.0 (6)
O8ii—Na3—Na4—O20iv132.7 (3)C22—C23—C24—C191.5 (10)
O15iii—Na3—Na4—O20iv136.9 (3)C30—C25—C26—C271.7 (9)
O23—Na3—Na4—O20iv39.0 (2)S2—C25—C26—C27178.7 (5)
O22—Na3—Na4—O20iv119.6 (2)C25—C26—C27—C280.3 (9)
O14iii—Na3—Na4—O20iv70.5 (2)C26—C27—C28—O14179.0 (5)
C32iii—Na3—Na4—O20iv122.8 (2)C26—C27—C28—C290.8 (9)
Na2—Na3—Na4—O20iv84.5 (2)C31—O14—C28—C272.2 (8)
O21—Na3—Na4—Na1iv27.7 (3)Na3vi—O14—C28—C27120.7 (6)
O8ii—Na3—Na4—Na1iv163.4 (2)C31—O14—C28—C29178.0 (5)
O15iii—Na3—Na4—Na1iv159.2 (2)Na3vi—O14—C28—C2959.1 (6)
O23—Na3—Na4—Na1iv24.9 (2)C27—C28—C29—C300.6 (9)
O22—Na3—Na4—Na1iv55.65 (19)O14—C28—C29—C30179.2 (6)
O14iii—Na3—Na4—Na1iv134.44 (18)C28—C29—C30—C250.7 (10)
C32iii—Na3—Na4—Na1iv173.3 (2)C26—C25—C30—C291.9 (9)
Na2—Na3—Na4—Na1iv20.53 (19)S2—C25—C30—C29178.9 (5)
O2—Na1—O1—C3177.0 (5)C28—O14—C31—C32165.5 (5)
O19—Na1—O1—C379.1 (5)Na3vi—O14—C31—C3238.5 (5)
O18—Na1—O1—C3103.8 (5)Na4vi—O15—C32—O16108.2 (7)
O17—Na1—O1—C316.3 (5)Na3vi—O15—C32—O16133.0 (6)
O20—Na1—O1—C3124.6 (5)Na4vi—O15—C32—C3172.5 (8)
Na4i—Na1—O1—C3157.6 (5)Na3vi—O15—C32—C3146.3 (6)
Na2—Na1—O1—C358.0 (5)Na4vi—O15—C32—Na3vi118.8 (7)
O2—Na1—O1—C28.3 (4)O14—C31—C32—O16176.5 (5)
O19—Na1—O1—C289.6 (4)O14—C31—C32—O153.0 (8)
O18—Na1—O1—C287.5 (4)O14—C31—C32—Na3vi30.3 (4)
O17—Na1—O1—C2175.0 (4)C5—C6—S1—O5167.8 (5)
O20—Na1—O1—C244.1 (5)C7—C6—S1—O517.0 (6)
Na4i—Na1—O1—C211.0 (4)C5—C6—S1—O437.4 (6)
Na2—Na1—O1—C2133.4 (4)C7—C6—S1—O4147.3 (5)
O19—Na1—O2—C157.1 (5)C5—C6—S1—C976.7 (6)
O18—Na1—O2—C1133.9 (5)C7—C6—S1—C998.5 (5)
O17—Na1—O2—C1104.3 (10)C14—C9—S1—O5161.5 (5)
O20—Na1—O2—C1135.0 (5)C10—C9—S1—O522.4 (6)
O1—Na1—O2—C115.5 (5)C14—C9—S1—O432.5 (6)
Na4i—Na1—O2—C1136.1 (6)C10—C9—S1—O4151.4 (5)
Na2—Na1—O2—C1120.4 (5)C14—C9—S1—C683.1 (6)
O19—Na1—O2—Na4i79.03 (19)C10—C9—S1—C693.0 (5)
O18—Na1—O2—Na4i90.0 (2)C26—C25—S2—O1222.4 (5)
O17—Na1—O2—Na4i119.6 (9)C30—C25—S2—O12160.6 (5)
O20—Na1—O2—Na4i1.05 (19)C26—C25—S2—O13151.9 (5)
O1—Na1—O2—Na4i151.6 (2)C30—C25—S2—O1331.1 (6)
Na2—Na1—O2—Na4i103.5 (2)C26—C25—S2—C2292.2 (5)
O22—Na2—O9—C19105.3 (4)C30—C25—S2—C2284.8 (6)
O10—Na2—O9—C19172.7 (5)C23—C22—S2—O12159.7 (5)
O17—Na2—O9—C1968.9 (5)C21—C22—S2—O1222.9 (6)
O21—Na2—O9—C19178.4 (4)C23—C22—S2—O1328.9 (6)
O18—Na2—O9—C1910.2 (5)C21—C22—S2—O13153.7 (5)
Na3—Na2—O9—C19129.7 (4)C23—C22—S2—C2585.5 (6)
Na1—Na2—O9—C1929.9 (5)C21—C22—S2—C2591.9 (6)
O22—Na2—O9—C1896.4 (5)
Symmetry codes: (i) x1, y+1, z; (ii) x, y, z+1; (iii) x, y1, z+1; (iv) x+1, y1, z; (v) x, y, z1; (vi) x, y+1, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O24—H46···O6vii0.852.593.204 (6)130
O24—H46···O7vii0.851.912.716 (6)159
O24—H47···O10viii0.851.972.809 (7)171
O23—H44···O100.852.082.856 (6)151
O23—H45···O7iii0.851.982.824 (7)173
O22—H43···O19viii0.851.952.754 (6)158
O22—H42···O3iv0.852.082.890 (7)159
O19—H36···O11i0.852.022.865 (7)175
O20—H38···O8ix0.852.072.910 (6)170
O19—H37···O7ix0.852.183.021 (7)170
O18—H35···O7ii0.852.293.071 (8)153
O18—H34···O11x0.852.012.838 (7)166
O17—H32···O3xi0.851.892.730 (7)168
O21—H41···O16xii0.851.852.643 (6)154
O20—H39···O16xii0.852.262.921 (6)135
O17—H33···O15xii0.851.962.810 (6)173
O21—H40···O24xiii0.852.213.044 (3)168
Symmetry codes: (i) x1, y+1, z; (ii) x, y, z+1; (iii) x, y1, z+1; (iv) x+1, y1, z; (vii) x+1, y1, z+1; (viii) x+1, y, z; (ix) x1, y, z+1; (x) x, y+1, z; (xi) x, y1, z; (xii) x1, y1, z+1; (xiii) x1, y, z.
 

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