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The title compound, an­hydrous sodium (S)-(−)-6-methoxy-α-methyl-2-naphthalene­acetate, [Na(C14H13O3)], has two independent mol­ecules in the asymmetric unit, with structures closely related to that of the monohydrate. The most significant differences between the two mol­ecules are in the O—C—C—C torsion angles, −10.4 (3) and −37.7 (3)°, of the side-chain carboxyl­ate groups.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804005318/hg6023sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804005318/hg6023Isup2.hkl
Contains datablock I

CCDC reference: 238653

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.049
  • wR factor = 0.131
  • Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.56 Ratio
Alert level C PLAT024_ALERT_4_C Merging of Friedel Data Preferred for Z<=Si .... ! PLAT032_ALERT_4_C Std Uncertainty in Flack Parameter too High .... 0.40 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.71 mm PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.69 Ratio PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.28 Ratio PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 39.41 Deg. O1B -C12B -NA1 1.555 1.555 2.545
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 26.84 From the CIF: _reflns_number_total 4036 Count of symmetry unique reflns 2853 Completeness (_total/calc) 141.47% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1183 Fraction of Friedel pairs measured 0.415 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998; program(s) used to solve structure: SHELXTL (Bruker, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXTL.

Sodium (S)-(+)-6-methoxy-α-methyl-2-naphthaleneacetate top
Crystal data top
Na+·C14H13O3F(000) = 528
Mr = 252.23Dx = 1.390 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 881 reflections
a = 9.969 (3) Åθ = 2.5–27.4°
b = 5.9346 (16) ŵ = 0.13 mm1
c = 20.823 (6) ÅT = 298 K
β = 102.025 (5)°Prism, colorless
V = 1204.9 (6) Å30.71 × 0.61 × 0.34 mm
Z = 4
Data collection top
Bruker SMART 1000
diffractometer
4036 independent reflections
Radiation source: normal-focus sealed tube3269 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.035
ω scansθmax = 26.8°, θmin = 2.0°
Absorption correction: multi-scan
(Blessing, 1995)
h = 1112
Tmin = 0.915, Tmax = 0.958k = 67
6886 measured reflectionsl = 2624
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)] = 0.050H-atom parameters constrained
wR(F2) = 0.131 w = 1/[σ2(Fo2) + (0.0807P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.004
4036 reflectionsΔρmax = 0.32 e Å3
329 parametersΔρmin = 0.35 e Å3
1 restraintAbsolute structure: (Flack, 1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.1 (4)
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
Na10.10398 (10)0.48664 (18)0.00061 (5)0.0338 (3)
Na20.40560 (10)0.25104 (19)0.00854 (5)0.0346 (3)
O1a0.33202 (19)0.5662 (3)0.05815 (9)0.0323 (4)
O1b0.06803 (19)0.1564 (3)0.04241 (9)0.0338 (5)
O2a0.43654 (18)0.8879 (4)0.04611 (9)0.0337 (5)
C1a0.7203 (3)1.1676 (5)0.33536 (13)0.0380 (7)
H10.76571.30920.33320.046*
C1b0.1576 (3)0.1591 (6)0.36098 (14)0.0474 (8)
H1'0.14150.29420.38360.057*
C2a0.6072 (3)1.1051 (5)0.28458 (12)0.0326 (6)
C2b0.0641 (3)0.0937 (5)0.30248 (13)0.0381 (7)
C3a0.5566 (3)1.2458 (5)0.23121 (13)0.0347 (6)
H30.59551.39310.22960.042*
C3b0.0535 (3)0.2190 (5)0.27568 (14)0.0425 (7)
H3'0.07330.35440.29710.051*
C4b0.1408 (3)0.1498 (6)0.21891 (13)0.0383 (7)
H4'0.22160.23680.20200.046*
C4a0.4528 (3)1.1775 (5)0.18137 (13)0.0326 (6)
H40.41861.27940.14590.039*
C5a0.3950 (3)0.9616 (5)0.18078 (12)0.0282 (6)
C5b0.1147 (3)0.0449 (5)0.18498 (13)0.0313 (6)
C6b0.0021 (3)0.1694 (5)0.21093 (13)0.0367 (7)
H6'0.01600.30430.18880.044*
C6a0.4387 (3)0.8258 (5)0.23407 (13)0.0334 (6)
H60.39700.68050.23540.040*
C7a0.5436 (3)0.8935 (5)0.28734 (13)0.0333 (6)
C7b0.0899 (3)0.1058 (5)0.27003 (13)0.0360 (7)
C8b0.2085 (3)0.2346 (7)0.29674 (15)0.0482 (8)
H8'0.22750.37040.27520.058*
C8a0.5879 (3)0.7558 (6)0.34292 (14)0.0457 (8)
H80.54180.61600.34680.055*
C9a0.6955 (3)0.8202 (7)0.39107 (16)0.0524 (9)
H90.72540.72400.42840.063*
C9b0.2944 (3)0.1669 (7)0.35220 (16)0.0538 (9)
H9'0.37410.25590.36960.065*
C10b0.2705 (3)0.0296 (7)0.38501 (15)0.0507 (9)
C10a0.7638 (3)1.0262 (6)0.38696 (14)0.0440 (8)
C11b0.2102 (3)0.1069 (5)0.12103 (13)0.0301 (6)
H11'0.29460.02670.11910.036*
C11a0.2871 (3)0.8862 (5)0.12182 (12)0.0294 (6)
H110.24461.02030.10110.035*
C12a0.3570 (2)0.7688 (5)0.07157 (12)0.0242 (5)
C12b0.1486 (2)0.0253 (5)0.06357 (12)0.0252 (5)
C13b0.2440 (3)0.3571 (5)0.11613 (15)0.0405 (7)
H13D0.28600.40000.15180.061*
H13E0.16120.44210.11830.061*
H13F0.30600.38710.07520.061*
C13a0.1741 (3)0.7452 (6)0.14027 (14)0.0424 (7)
H13A0.14120.81790.17520.064*
H13B0.20940.59900.15450.064*
H13C0.10010.72960.10280.064*
C14a0.9586 (4)1.2517 (8)0.43119 (19)0.0709 (12)
H14A0.90561.38760.42910.106*
H14B0.99381.23710.39190.106*
H14C1.03351.25770.46850.106*
C14b0.3550 (5)0.2839 (9)0.4724 (2)0.0860 (15)
H14D0.27040.28670.48760.129*
H14E0.35630.40620.44240.129*
H14F0.43050.29910.50920.129*
O3a0.8740 (2)1.0633 (5)0.43720 (11)0.0599 (7)
O3b0.3664 (3)0.0764 (6)0.44008 (12)0.0704 (8)
O2b0.17852 (19)0.1665 (3)0.04152 (9)0.0353 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.0275 (6)0.0249 (6)0.0515 (7)0.0022 (4)0.0142 (4)0.0028 (5)
Na20.0290 (6)0.0250 (6)0.0531 (6)0.0029 (5)0.0165 (5)0.0039 (5)
O1a0.0330 (10)0.0239 (10)0.0404 (10)0.0009 (8)0.0087 (8)0.0017 (8)
O1b0.0294 (10)0.0296 (11)0.0463 (11)0.0004 (9)0.0172 (8)0.0017 (9)
O2a0.0284 (10)0.0346 (12)0.0417 (10)0.0033 (9)0.0152 (8)0.0008 (9)
C1a0.0358 (15)0.0379 (17)0.0382 (15)0.0049 (13)0.0030 (12)0.0070 (13)
C1b0.054 (2)0.049 (2)0.0389 (16)0.0063 (16)0.0086 (14)0.0011 (15)
C2a0.0341 (15)0.0320 (16)0.0321 (14)0.0009 (12)0.0076 (11)0.0044 (12)
C2b0.0432 (17)0.0389 (18)0.0334 (14)0.0004 (14)0.0109 (12)0.0021 (13)
C3a0.0382 (15)0.0258 (14)0.0395 (15)0.0061 (12)0.0064 (11)0.0032 (13)
C3b0.0546 (19)0.0308 (17)0.0435 (16)0.0043 (14)0.0135 (14)0.0077 (13)
C4b0.0391 (16)0.0339 (16)0.0438 (16)0.0062 (13)0.0132 (13)0.0021 (14)
C4a0.0359 (15)0.0280 (15)0.0326 (14)0.0020 (12)0.0042 (11)0.0004 (11)
C5a0.0255 (13)0.0283 (15)0.0326 (14)0.0002 (11)0.0098 (10)0.0061 (11)
C5b0.0331 (14)0.0292 (15)0.0347 (14)0.0001 (12)0.0141 (11)0.0018 (12)
C6b0.0393 (16)0.0327 (16)0.0398 (15)0.0054 (13)0.0121 (12)0.0034 (13)
C6a0.0317 (14)0.0269 (15)0.0412 (15)0.0039 (12)0.0066 (11)0.0009 (12)
C7a0.0334 (14)0.0328 (16)0.0332 (14)0.0003 (12)0.0056 (11)0.0019 (12)
C7b0.0402 (16)0.0356 (17)0.0344 (14)0.0010 (13)0.0132 (12)0.0028 (13)
C8b0.0431 (17)0.052 (2)0.0505 (18)0.0125 (16)0.0114 (14)0.0024 (17)
C8a0.0502 (18)0.0398 (18)0.0453 (17)0.0035 (16)0.0053 (13)0.0078 (15)
C9a0.054 (2)0.058 (2)0.0400 (17)0.0004 (18)0.0021 (14)0.0132 (17)
C9b0.0415 (18)0.065 (2)0.053 (2)0.0071 (17)0.0040 (14)0.0077 (18)
C10b0.0474 (19)0.065 (2)0.0376 (16)0.0085 (17)0.0044 (13)0.0060 (17)
C10a0.0389 (17)0.054 (2)0.0362 (16)0.0015 (15)0.0009 (12)0.0046 (15)
C11b0.0257 (13)0.0276 (15)0.0387 (15)0.0004 (11)0.0107 (11)0.0004 (12)
C11a0.0244 (13)0.0322 (16)0.0327 (14)0.0040 (11)0.0087 (10)0.0025 (12)
C12a0.0172 (11)0.0252 (15)0.0290 (13)0.0015 (10)0.0022 (9)0.0012 (11)
C12b0.0175 (12)0.0256 (14)0.0319 (13)0.0061 (11)0.0038 (9)0.0025 (12)
C13b0.0409 (17)0.0352 (17)0.0485 (17)0.0031 (13)0.0163 (13)0.0017 (14)
C13a0.0296 (14)0.058 (2)0.0424 (16)0.0084 (15)0.0144 (12)0.0074 (16)
C14a0.060 (2)0.079 (3)0.063 (2)0.021 (2)0.0121 (18)0.008 (2)
C14b0.084 (3)0.101 (4)0.064 (3)0.020 (3)0.006 (2)0.013 (3)
O3a0.0496 (14)0.0727 (19)0.0479 (13)0.0090 (13)0.0117 (10)0.0022 (13)
O3b0.0614 (16)0.088 (2)0.0524 (15)0.0126 (16)0.0092 (12)0.0003 (15)
O2b0.0311 (10)0.0244 (11)0.0495 (11)0.0007 (8)0.0063 (8)0.0093 (9)
Geometric parameters (Å, º) top
Na1—O1bi2.259 (2)C5b—C6b1.358 (4)
Na1—O2b2.270 (2)C5b—C11b1.512 (4)
Na1—O1bii2.290 (2)C6b—C7b1.424 (4)
Na1—O1a2.394 (2)C6b—H6'0.9600
Na1—C12bi3.087 (3)C6a—C7a1.415 (4)
Na1—Na23.2853 (15)C6a—H60.9600
Na1—Na1i3.6229 (13)C7a—C8a1.410 (4)
Na1—Na1iii3.6229 (13)C7b—C8b1.421 (4)
Na2—O2aiv2.276 (2)C8b—C9b1.348 (4)
Na2—O2av2.291 (2)C8b—H8'0.9600
Na2—O1a2.328 (2)C8a—C9a1.362 (4)
Na2—O2b2.341 (2)C8a—H80.9600
Na2—Na2iv3.5711 (13)C9a—C10a1.410 (5)
Na2—Na2vi3.5711 (13)C9a—H90.9600
O1a—C12a1.248 (4)C9b—C10b1.397 (6)
O1b—C12b1.262 (3)C9b—H9'0.9600
O1b—Na1iii2.259 (2)C10b—O3b1.360 (4)
O1b—Na1v2.290 (2)C10a—O3a1.368 (3)
O2a—C12a1.259 (3)C11b—C13b1.521 (4)
O2a—Na2vi2.276 (2)C11b—C12b1.533 (4)
O2a—Na2ii2.291 (2)C11b—H11'0.9600
C1a—C10a1.361 (4)C11a—C13a1.515 (4)
C1a—C2a1.425 (4)C11a—C12a1.539 (4)
C1a—H10.9600C11a—H110.9600
C1b—C10b1.368 (5)C12b—O2b1.240 (3)
C1b—C2b1.425 (4)C12b—Na1iii3.087 (3)
C1b—H1'0.9600C13b—H13D0.9599
C2a—C3a1.398 (4)C13b—H13E0.9599
C2a—C7a1.414 (4)C13b—H13F0.9599
C2b—C3b1.402 (4)C13a—H13A0.9599
C2b—C7b1.413 (4)C13a—H13B0.9599
C3a—C4a1.365 (4)C13a—H13C0.9599
C3a—H30.9600C14a—O3a1.422 (5)
C3b—C4b1.377 (4)C14a—H14A0.9599
C3b—H3'0.9600C14a—H14B0.9599
C4b—C5b1.406 (4)C14a—H14C0.9599
C4b—H4'0.9600C14b—O3b1.419 (6)
C4a—C5a1.404 (4)C14b—H14D0.9599
C4a—H40.9600C14b—H14E0.9599
C5a—C6a1.367 (4)C14b—H14F0.9599
C5a—C11a1.522 (3)
O1bi—Na1—O2b99.73 (8)C4a—C5a—C11a119.7 (2)
O1bi—Na1—O1bii115.26 (7)C6b—C5b—C4b118.1 (3)
O2b—Na1—O1bii132.02 (8)C6b—C5b—C11b122.3 (3)
O1bi—Na1—O1a126.15 (9)C4b—C5b—C11b119.6 (2)
O2b—Na1—O1a90.38 (8)C5b—C6b—C7b122.0 (3)
O1bii—Na1—O1a93.94 (8)C5b—C6b—H6'119.0
O1bi—Na1—C12bi20.77 (7)C7b—C6b—H6'119.0
O2b—Na1—C12bi120.23 (8)C5a—C6a—C7a121.8 (3)
O1bii—Na1—C12bi96.23 (8)C5a—C6a—H6119.1
O1a—Na1—C12bi123.81 (8)C7a—C6a—H6119.1
O1bi—Na1—Na2125.32 (7)C8a—C7a—C2a118.8 (3)
O2b—Na1—Na245.44 (5)C8a—C7a—C6a122.2 (3)
O1bii—Na1—Na2118.99 (6)C2a—C7a—C6a119.0 (3)
O1a—Na1—Na245.08 (6)C2b—C7b—C8b118.9 (3)
C12bi—Na1—Na2141.64 (6)C2b—C7b—C6b119.1 (3)
O1bi—Na1—Na1i79.76 (7)C8b—C7b—C6b122.0 (3)
O2b—Na1—Na1i157.05 (8)C9b—C8b—C7b120.2 (3)
O1bii—Na1—Na1i36.92 (5)C9b—C8b—H8'119.9
O1a—Na1—Na1i108.59 (6)C7b—C8b—H8'119.9
C12bi—Na1—Na1i59.75 (6)C9a—C8a—C7a120.4 (3)
Na2—Na1—Na1i150.03 (4)C9a—C8a—H8119.8
O1bi—Na1—Na1iii37.50 (6)C7a—C8a—H8119.8
O2b—Na1—Na1iii63.23 (6)C8a—C9a—C10a121.0 (3)
O1bii—Na1—Na1iii135.72 (7)C8a—C9a—H9119.5
O1a—Na1—Na1iii129.93 (7)C10a—C9a—H9119.5
C12bi—Na1—Na1iii57.23 (6)C8b—C9b—C10b121.7 (3)
Na2—Na1—Na1iii99.74 (4)C8b—C9b—H9'119.2
Na1i—Na1—Na1iii109.98 (5)C10b—C9b—H9'119.2
O2aiv—Na2—O2av116.65 (8)O3b—C10b—C1b125.0 (4)
O2aiv—Na2—O1a104.47 (8)O3b—C10b—C9b114.9 (3)
O2av—Na2—O1a129.53 (8)C1b—C10b—C9b120.1 (3)
O2aiv—Na2—O2b124.00 (9)C1a—C10a—O3a125.3 (3)
O2av—Na2—O2b89.96 (8)C1a—C10a—C9a120.3 (3)
O1a—Na2—O2b90.29 (7)O3a—C10a—C9a114.4 (3)
O2aiv—Na2—Na1122.61 (7)C5b—C11b—C13b112.7 (2)
O2av—Na2—Na1118.46 (6)C5b—C11b—C12b109.2 (2)
O1a—Na2—Na146.73 (5)C13b—C11b—C12b112.0 (2)
O2b—Na2—Na143.69 (5)C5b—C11b—H11'107.5
O2aiv—Na2—Na2iv79.22 (7)C13b—C11b—H11'107.5
O2av—Na2—Na2iv38.40 (5)C12b—C11b—H11'107.5
O1a—Na2—Na2iv158.93 (8)C13a—C11a—C5a113.3 (2)
O2b—Na2—Na2iv104.97 (6)C13a—C11a—C12a112.8 (2)
Na1—Na2—Na2iv147.44 (4)C5a—C11a—C12a109.7 (2)
O2aiv—Na2—Na2vi38.72 (6)C13a—C11a—H11106.8
O2av—Na2—Na2vi141.19 (7)C5a—C11a—H11106.8
O1a—Na2—Na2vi66.30 (5)C12a—C11a—H11106.8
O2b—Na2—Na2vi127.93 (7)O1a—C12a—O2a124.1 (3)
Na1—Na2—Na2vi97.79 (4)O1a—C12a—C11a119.4 (2)
Na2iv—Na2—Na2vi112.39 (6)O2a—C12a—C11a116.5 (2)
C12a—O1a—Na2143.82 (18)O2b—C12b—O1b123.9 (2)
C12a—O1a—Na1115.34 (16)O2b—C12b—C11b118.3 (2)
Na2—O1a—Na188.18 (8)O1b—C12b—C11b117.7 (2)
C12b—O1b—Na1iii119.83 (18)O2b—C12b—Na1iii88.50 (16)
C12b—O1b—Na1v130.01 (17)O1b—C12b—Na1iii39.41 (12)
Na1iii—O1b—Na1v105.58 (8)C11b—C12b—Na1iii147.21 (17)
C12a—O2a—Na2vi124.91 (19)C11b—C13b—H13D109.5
C12a—O2a—Na2ii128.30 (18)C11b—C13b—H13E109.5
Na2vi—O2a—Na2ii102.88 (8)H13D—C13b—H13E109.5
C10a—C1a—C2a119.9 (3)C11b—C13b—H13F109.5
C10a—C1a—H1120.1H13D—C13b—H13F109.5
C2a—C1a—H1120.1H13E—C13b—H13F109.5
C10b—C1b—C2b120.1 (3)C11a—C13a—H13A109.5
C10b—C1b—H1'119.9C11a—C13a—H13B109.5
C2b—C1b—H1'119.9H13A—C13a—H13B109.5
C3a—C2a—C7a118.2 (2)C11a—C13a—H13C109.5
C3a—C2a—C1a122.2 (3)H13A—C13a—H13C109.5
C7a—C2a—C1a119.6 (3)H13B—C13a—H13C109.5
C3b—C2b—C7b118.3 (3)O3a—C14a—H14A109.5
C3b—C2b—C1b122.7 (3)O3a—C14a—H14B109.5
C7b—C2b—C1b119.0 (3)H14A—C14a—H14B109.5
C4a—C3a—C2a121.2 (3)O3a—C14a—H14C109.5
C4a—C3a—H3119.4H14A—C14a—H14C109.5
C2a—C3a—H3119.4H14B—C14a—H14C109.5
C4b—C3b—C2b120.7 (3)O3b—C14b—H14D109.5
C4b—C3b—H3'119.7O3b—C14b—H14E109.5
C2b—C3b—H3'119.7H14D—C14b—H14E109.5
C3b—C4b—C5b121.8 (3)O3b—C14b—H14F109.5
C3b—C4b—H4'119.1H14D—C14b—H14F109.5
C5b—C4b—H4'119.1H14E—C14b—H14F109.5
C3a—C4a—C5a121.5 (3)C10a—O3a—C14a117.1 (3)
C3a—C4a—H4119.3C10b—O3b—C14b117.7 (3)
C5a—C4a—H4119.3C12b—O2b—Na1146.59 (18)
C6a—C5a—C4a118.0 (2)C12b—O2b—Na2119.85 (16)
C6a—C5a—C11a122.2 (3)Na1—O2b—Na290.87 (8)
O1bi—Na1—Na2—O2aiv172.92 (10)C5a—C6a—C7a—C2a1.6 (4)
O2b—Na1—Na2—O2aiv106.93 (11)C3b—C2b—C7b—C8b179.9 (3)
O1bii—Na1—Na2—O2aiv14.96 (10)C1b—C2b—C7b—C8b0.1 (4)
O1a—Na1—Na2—O2aiv78.76 (10)C3b—C2b—C7b—C6b1.4 (4)
C12bi—Na1—Na2—O2aiv169.13 (11)C1b—C2b—C7b—C6b178.9 (3)
Na1i—Na1—Na2—O2aiv44.64 (14)C5b—C6b—C7b—C2b0.5 (4)
Na1iii—Na1—Na2—O2aiv142.78 (8)C5b—C6b—C7b—C8b179.3 (3)
O1bi—Na1—Na2—O2av10.63 (11)C2b—C7b—C8b—C9b0.1 (5)
O2b—Na1—Na2—O2av55.35 (10)C6b—C7b—C8b—C9b178.9 (3)
O1bii—Na1—Na2—O2av177.25 (9)C2a—C7a—C8a—C9a4.0 (5)
O1a—Na1—Na2—O2av118.96 (10)C6a—C7a—C8a—C9a175.4 (3)
C12bi—Na1—Na2—O2av28.59 (12)C7a—C8a—C9a—C10a0.8 (6)
Na1i—Na1—Na2—O2av153.08 (11)C7b—C8b—C9b—C10b0.0 (5)
Na1iii—Na1—Na2—O2av19.50 (8)C2b—C1b—C10b—O3b179.7 (3)
O1bi—Na1—Na2—O1a108.32 (11)C2b—C1b—C10b—C9b0.1 (5)
O2b—Na1—Na2—O1a174.31 (12)C8b—C9b—C10b—O3b179.8 (3)
O1bii—Na1—Na2—O1a63.80 (10)C8b—C9b—C10b—C1b0.1 (5)
C12bi—Na1—Na2—O1a90.37 (12)C2a—C1a—C10a—O3a177.3 (3)
Na1i—Na1—Na2—O1a34.12 (12)C2a—C1a—C10a—C9a1.4 (5)
Na1iii—Na1—Na2—O1a138.46 (9)C8a—C9a—C10a—C1a1.9 (5)
O1bi—Na1—Na2—O2b65.98 (11)C8a—C9a—C10a—O3a177.0 (3)
O1bii—Na1—Na2—O2b121.90 (10)C6b—C5b—C11b—C13b44.3 (4)
O1a—Na1—Na2—O2b174.31 (12)C4b—C5b—C11b—C13b136.7 (3)
C12bi—Na1—Na2—O2b83.94 (12)C6b—C5b—C11b—C12b80.9 (3)
Na1i—Na1—Na2—O2b151.57 (14)C4b—C5b—C11b—C12b98.1 (3)
Na1iii—Na1—Na2—O2b35.85 (8)C6a—C5a—C11a—C13a37.7 (4)
O1bi—Na1—Na2—Na2iv46.78 (14)C4a—C5a—C11a—C13a142.3 (3)
O2b—Na1—Na2—Na2iv19.20 (12)C6a—C5a—C11a—C12a89.4 (3)
O1bii—Na1—Na2—Na2iv141.09 (11)C4a—C5a—C11a—C12a90.6 (3)
O1a—Na1—Na2—Na2iv155.11 (13)Na2—O1a—C12a—O2a14.9 (4)
C12bi—Na1—Na2—Na2iv64.74 (15)Na1—O1a—C12a—O2a111.2 (2)
Na1i—Na1—Na2—Na2iv170.77 (10)Na2—O1a—C12a—C11a165.6 (2)
Na1iii—Na1—Na2—Na2iv16.65 (11)Na1—O1a—C12a—C11a68.4 (3)
O1bi—Na1—Na2—Na2vi155.01 (8)Na2vi—O2a—C12a—O1a16.7 (3)
O2b—Na1—Na2—Na2vi139.01 (9)Na2ii—O2a—C12a—O1a137.1 (2)
O1bii—Na1—Na2—Na2vi17.11 (8)Na2vi—O2a—C12a—C11a163.68 (16)
O1a—Na1—Na2—Na2vi46.69 (8)Na2ii—O2a—C12a—C11a42.5 (3)
C12bi—Na1—Na2—Na2vi137.05 (9)C13a—C11a—C12a—O1a10.4 (3)
Na1i—Na1—Na2—Na2vi12.56 (12)C5a—C11a—C12a—O1a117.0 (3)
Na1iii—Na1—Na2—Na2vi174.86 (5)C13a—C11a—C12a—O2a169.3 (2)
O2aiv—Na2—O1a—C12a11.6 (3)C5a—C11a—C12a—O2a63.3 (3)
O2av—Na2—O1a—C12a132.9 (3)Na1iii—O1b—C12b—O2b29.7 (3)
O2b—Na2—O1a—C12a136.9 (3)Na1v—O1b—C12b—O2b122.6 (2)
Na1—Na2—O1a—C12a133.0 (3)Na1iii—O1b—C12b—C11b148.91 (18)
Na2iv—Na2—O1a—C12a86.1 (4)Na1v—O1b—C12b—C11b58.8 (3)
Na2vi—Na2—O1a—C12a4.9 (3)Na1v—O1b—C12b—Na1iii152.3 (3)
O2aiv—Na2—O1a—Na1121.44 (8)C5b—C11b—C12b—O2b90.4 (3)
O2av—Na2—O1a—Na194.11 (10)C13b—C11b—C12b—O2b144.0 (2)
O2b—Na2—O1a—Na13.93 (8)C5b—C11b—C12b—O1b88.3 (3)
Na2iv—Na2—O1a—Na1140.94 (16)C13b—C11b—C12b—O1b37.4 (3)
Na2vi—Na2—O1a—Na1128.07 (7)C5b—C11b—C12b—Na1iii51.0 (4)
O1bi—Na1—O1a—C12a102.1 (2)C13b—C11b—C12b—Na1iii74.6 (4)
O2b—Na1—O1a—C12a155.52 (19)C1a—C10a—O3a—C14a7.4 (5)
O1bii—Na1—O1a—C12a23.3 (2)C9a—C10a—O3a—C14a171.3 (4)
C12bi—Na1—O1a—C12a76.9 (2)C1b—C10b—O3b—C14b5.2 (5)
Na2—Na1—O1a—C12a151.5 (2)C9b—C10b—O3b—C14b174.4 (4)
Na1i—Na1—O1a—C12a11.3 (2)O1b—C12b—O2b—Na137.5 (5)
Na1iii—Na1—O1a—C12a150.06 (17)C11b—C12b—O2b—Na1141.1 (3)
O1bi—Na1—O1a—Na2106.42 (10)Na1iii—C12b—O2b—Na119.1 (3)
O2b—Na1—O1a—Na24.05 (8)O1b—C12b—O2b—Na2116.9 (2)
O1bii—Na1—O1a—Na2128.12 (8)C11b—C12b—O2b—Na264.5 (3)
C12bi—Na1—O1a—Na2131.68 (9)Na1iii—C12b—O2b—Na2135.22 (13)
Na1i—Na1—O1a—Na2162.80 (6)O1bi—Na1—O2b—C12b27.1 (3)
Na1iii—Na1—O1a—Na258.47 (10)O1bii—Na1—O2b—C12b110.4 (3)
C10a—C1a—C2a—C3a178.7 (3)O1a—Na1—O2b—C12b153.9 (3)
C10a—C1a—C2a—C7a1.8 (4)C12bi—Na1—O2b—C12b23.5 (4)
C10b—C1b—C2b—C3b179.7 (3)Na2—Na1—O2b—C12b158.0 (4)
C10b—C1b—C2b—C7b0.0 (4)Na1i—Na1—O2b—C12b59.6 (4)
C7a—C2a—C3a—C4a3.0 (4)Na1iii—Na1—O2b—C12b18.2 (3)
C1a—C2a—C3a—C4a176.5 (3)O1bi—Na1—O2b—Na2130.87 (8)
C7b—C2b—C3b—C4b0.5 (5)O1bii—Na1—O2b—Na291.62 (11)
C1b—C2b—C3b—C4b179.8 (3)O1a—Na1—O2b—Na24.03 (8)
C2b—C3b—C4b—C5b1.3 (5)C12bi—Na1—O2b—Na2134.42 (8)
C2a—C3a—C4a—C5a1.6 (4)Na1i—Na1—O2b—Na2142.41 (15)
C3a—C4a—C5a—C6a4.6 (4)Na1iii—Na1—O2b—Na2139.72 (8)
C3a—C4a—C5a—C11a175.4 (3)O2aiv—Na2—O2b—C12b90.2 (2)
C3b—C4b—C5b—C6b2.1 (4)O2av—Na2—O2b—C12b32.5 (2)
C3b—C4b—C5b—C11b176.9 (3)O1a—Na2—O2b—C12b162.1 (2)
C4b—C5b—C6b—C7b1.2 (4)Na1—Na2—O2b—C12b166.2 (2)
C11b—C5b—C6b—C7b177.8 (3)Na2iv—Na2—O2b—C12b3.2 (2)
C4a—C5a—C6a—C7a3.0 (4)Na2vi—Na2—O2b—C12b138.31 (19)
C11a—C5a—C6a—C7a177.1 (3)O2aiv—Na2—O2b—Na1103.60 (10)
C3a—C2a—C7a—C8a176.0 (3)O2av—Na2—O2b—Na1133.68 (8)
C1a—C2a—C7a—C8a4.4 (4)O1a—Na2—O2b—Na14.14 (8)
C3a—C2a—C7a—C6a4.5 (4)Na2iv—Na2—O2b—Na1169.44 (6)
C1a—C2a—C7a—C6a175.0 (3)Na2vi—Na2—O2b—Na155.47 (10)
C5a—C6a—C7a—C8a179.0 (3)
Symmetry codes: (i) x, y+1/2, z; (ii) x, y+1, z; (iii) x, y1/2, z; (iv) x1, y1/2, z; (v) x, y1, z; (vi) x1, y+1/2, z.
 

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