Soft scorpionate coordination at alkali metals

Reported here are the single-crystal X-ray structure analyses of bis-μ-methanol-κ⁴O:O-bis­{[hydro­tris­(3-phenyl-2-sulfanylidene-2,3-di­hydro-1H-1,3-imidazol-1-yl)borato-κ³H,S,S′](methan­ol-κO)sodium(I)}, [Na₂(C₂₇H₂₂BN₆S₃)₂(CH₄O)₄] (NaTm^Ph), bis-μ-methanol-κ⁴O:O-bis­{[hydro­tris­(3-isopropyl-2-sulfanyl­i­dene-2,3-di­hydro-1H-1,3-imidazol-1-yl)borato-κ³H,S,S′](methanol-κO)sodium(I)}–diethyl ether–methanol (1/0.3333/0.0833), [Na₂(C₁₈H₂₈BN₆S₃)₂(CH₄O)₄]·0.3333C₄H₁₀O·0.0833CH₃OH (NaTm^iPr), and a novel anhydrous form of sodium hydro­tris­(methylthio­imidazol­yl)borate, poly[[μ-hydro­tris­(3-methyl-2-sulfanyl­idene-2,3-di­hydro-1H-1,3-imidazol-1-yl)bor­ato]sodium(I)], [Na(C₁₂H₁₆BN₆S₃)] ([NaTm^Me]_n). NaTm^iPr and NaTm^Ph have similar dimeric mol­ecular structures with κ³H,S,S′-bonding, but they differ in that NaTm^Ph is crystallographically centrosymmetric (Z′ = 0.5) while NaTm^iPr contains one crystallographically centrosymmetric dimer and one dimer positioned on a general position (Z′ = 1.5). [NaTm^Me]_n is a one-dimensional coordination polymer that extends along the a direction and which contains a hitherto unseen side-on η²-C=S-to-Na bond type. An overview of the structural preferences of alkali metal soft scorpionate complexes is presented. This analysis suggests that these thione-based ligands will continue to be a rich source of inter­esting alkali metal motifs worthy of isolation and characterization.

Computing details

For all structures, data collection: CrysAlis PRO (Oxford Diffraction, 2010); cell refinement: CrysAlis PRO (Oxford Diffraction, 2010); data reduction: CrysAlis PRO (Oxford Diffraction, 2010); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Bis-µ-methanol-κ⁴O:O-bis{[hydrotris(3-phenyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato-κ³H,S,S'](methanol-κO)sodium(I)} (slligand)

Crystal data

[Na2(C27H22BN6S3)2(CH4O)4]	F(000) = 1304
Mr = 1249.14	Dx = 1.381 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 8166 reflections
a = 12.6969 (5) Å	θ = 3.1–28.8°
b = 19.4915 (6) Å	µ = 0.30 mm^−1
c = 13.2609 (4) Å	T = 123 K
β = 113.777 (4)°	Fragment from large block, colourless
V = 3003.27 (18) Å^3	0.20 × 0.10 × 0.10 mm
Z = 2

Data collection

Oxford Xcalibur E diffractometer	6679 independent reflections
Radiation source: fine-focus sealed tube	5282 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.030
ω scans	θmax = 27.5°, θmin = 3.3°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −15→16
Tmin = 0.948, Tmax = 1.000	k = −24→25
18722 measured reflections	l = −17→17

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.081	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0312P)^2 + 1.0836P] where P = (Fo^2 + 2Fc^2)/3
6679 reflections	(Δ/σ)max = 0.001
392 parameters	Δρmax = 0.33 e Å^−3
2 restraints	Δρmin = −0.27 e Å^−3

Special details

Experimental. Absorption correction: CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010, 11:50:40). Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'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 > 2σ(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
Na1	−0.01860 (6)	0.07733 (4)	0.56029 (5)	0.02183 (16)
S1	0.00485 (4)	0.22297 (2)	0.59948 (3)	0.02235 (11)
S2	0.36661 (4)	0.03190 (2)	0.69303 (4)	0.01904 (10)
S3	0.04583 (4)	0.01218 (2)	0.77385 (3)	0.01971 (10)
O1	0.12167 (11)	0.03783 (7)	0.49595 (10)	0.0215 (3)
O2	−0.12438 (12)	0.09585 (8)	0.37249 (11)	0.0353 (4)
N1	0.16652 (12)	0.19606 (7)	0.80987 (10)	0.0143 (3)
N2	0.03593 (12)	0.27162 (7)	0.80209 (11)	0.0143 (3)
N3	0.34214 (12)	0.15671 (7)	0.77500 (11)	0.0138 (3)
N4	0.48743 (12)	0.15210 (7)	0.72570 (11)	0.0145 (3)
N5	0.25402 (12)	0.07866 (7)	0.87104 (11)	0.0151 (3)
N6	0.24569 (12)	−0.01889 (7)	0.94902 (11)	0.0181 (3)
C1	0.07030 (14)	0.22890 (8)	0.73906 (13)	0.0146 (3)
C2	0.19089 (14)	0.21903 (9)	0.91640 (13)	0.0166 (4)
H2	0.2535	0.2043	0.9813	0.020*
C3	0.11136 (15)	0.26532 (9)	0.91205 (13)	0.0168 (4)
H3	0.1072	0.2893	0.9727	0.020*
C4	−0.06623 (14)	0.31335 (9)	0.76386 (13)	0.0149 (3)
C5	−0.05642 (16)	0.38389 (9)	0.77010 (14)	0.0220 (4)
H5	0.0171	0.4050	0.7944	0.026*
C6	−0.15483 (17)	0.42370 (10)	0.74063 (15)	0.0276 (4)
H6	−0.1484	0.4722	0.7460	0.033*
C7	−0.26199 (17)	0.39344 (11)	0.70353 (15)	0.0278 (4)
H7	−0.3291	0.4210	0.6837	0.033*
C8	−0.27114 (16)	0.32239 (11)	0.69537 (15)	0.0266 (4)
H8	−0.3449	0.3014	0.6689	0.032*
C9	−0.17344 (15)	0.28210 (9)	0.72567 (14)	0.0208 (4)
H9	−0.1797	0.2335	0.7204	0.025*
C10	0.39688 (14)	0.11553 (9)	0.72860 (13)	0.0147 (3)
C11	0.40287 (14)	0.21793 (9)	0.80561 (13)	0.0169 (4)
H11	0.3843	0.2553	0.8415	0.020*
C12	0.49250 (15)	0.21530 (9)	0.77586 (13)	0.0176 (4)
H12	0.5485	0.2501	0.7871	0.021*
C13	0.56810 (15)	0.12597 (8)	0.68442 (13)	0.0151 (3)
C14	0.68449 (15)	0.12849 (9)	0.75090 (14)	0.0183 (4)
H14	0.7107	0.1499	0.8212	0.022*
C15	0.76304 (16)	0.09953 (9)	0.71426 (16)	0.0234 (4)
H15	0.8432	0.1013	0.7592	0.028*
C16	0.72368 (17)	0.06822 (9)	0.61191 (16)	0.0243 (4)
H16	0.7770	0.0476	0.5874	0.029*
C17	0.60747 (17)	0.06676 (9)	0.54525 (15)	0.0225 (4)
H17	0.5814	0.0455	0.4749	0.027*
C18	0.52867 (15)	0.09620 (9)	0.58042 (14)	0.0191 (4)
H18	0.4489	0.0960	0.5341	0.023*
C19	0.18415 (14)	0.02526 (9)	0.86568 (13)	0.0152 (3)
C20	0.35958 (15)	0.06750 (9)	0.95854 (14)	0.0199 (4)
H20	0.4240	0.0975	0.9808	0.024*
C21	0.35549 (15)	0.00764 (9)	1.00626 (14)	0.0212 (4)
H21	0.4159	−0.0128	1.0674	0.025*
C22	0.20811 (15)	−0.08569 (9)	0.96632 (14)	0.0204 (4)
C23	0.26979 (18)	−0.14286 (10)	0.95966 (14)	0.0262 (4)
H23	0.3369	−0.1377	0.9454	0.031*
C24	0.2327 (2)	−0.20788 (11)	0.97396 (15)	0.0355 (5)
H24	0.2740	−0.2474	0.9689	0.043*
C25	0.1352 (2)	−0.21469 (11)	0.99560 (16)	0.0383 (6)
H25	0.1093	−0.2591	1.0048	0.046*
C26	0.07559 (18)	−0.15744 (11)	1.00391 (16)	0.0349 (5)
H26	0.0096	−0.1626	1.0201	0.042*
C27	0.11092 (16)	−0.09230 (10)	0.98892 (14)	0.0265 (4)
H27	0.0693	−0.0529	0.9940	0.032*
C28	0.15151 (17)	0.09361 (10)	0.44136 (16)	0.0285 (4)
H28A	0.0929	0.0980	0.3659	0.043*
H28B	0.2265	0.0845	0.4393	0.043*
H28C	0.1554	0.1363	0.4816	0.043*
C29	−0.23658 (17)	0.12115 (10)	0.31297 (17)	0.0298 (4)
H29A	−0.2693	0.1366	0.3646	0.045*
H29B	−0.2848	0.0847	0.2661	0.045*
H29C	−0.2336	0.1598	0.2669	0.045*
B1	0.22639 (16)	0.13476 (10)	0.78068 (15)	0.0148 (4)
H1	0.1693 (15)	0.1132 (9)	0.6984 (14)	0.018*
H1S	0.1813 (15)	0.0317 (13)	0.5576 (13)	0.060 (8)*
H2S	−0.108 (2)	0.0690 (10)	0.3296 (17)	0.056 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Na1	0.0202 (4)	0.0253 (4)	0.0206 (3)	−0.0004 (3)	0.0089 (3)	−0.0033 (3)
S1	0.0243 (2)	0.0260 (3)	0.0133 (2)	0.0086 (2)	0.00399 (17)	−0.00068 (18)
S2	0.0178 (2)	0.0141 (2)	0.0273 (2)	−0.00111 (18)	0.01125 (18)	−0.00395 (18)
S3	0.0122 (2)	0.0238 (2)	0.0200 (2)	−0.00077 (18)	0.00327 (16)	0.00263 (18)
O1	0.0197 (7)	0.0247 (7)	0.0207 (6)	−0.0032 (6)	0.0086 (5)	−0.0035 (6)
O2	0.0250 (8)	0.0546 (10)	0.0220 (7)	0.0121 (7)	0.0049 (6)	−0.0097 (7)
N1	0.0125 (7)	0.0170 (7)	0.0134 (6)	0.0010 (6)	0.0052 (5)	−0.0005 (6)
N2	0.0133 (7)	0.0149 (7)	0.0156 (7)	0.0011 (6)	0.0067 (5)	−0.0011 (6)
N3	0.0139 (7)	0.0129 (7)	0.0151 (7)	0.0015 (6)	0.0062 (5)	−0.0010 (6)
N4	0.0123 (7)	0.0147 (7)	0.0176 (7)	−0.0001 (6)	0.0072 (6)	−0.0019 (6)
N5	0.0119 (7)	0.0172 (7)	0.0162 (7)	0.0008 (6)	0.0055 (6)	−0.0004 (6)
N6	0.0144 (7)	0.0187 (8)	0.0195 (7)	0.0015 (6)	0.0053 (6)	0.0039 (6)
C1	0.0135 (8)	0.0146 (8)	0.0164 (8)	−0.0003 (7)	0.0068 (6)	−0.0007 (7)
C2	0.0159 (8)	0.0210 (9)	0.0129 (8)	−0.0002 (7)	0.0059 (6)	−0.0009 (7)
C3	0.0183 (9)	0.0193 (9)	0.0128 (8)	−0.0005 (7)	0.0063 (7)	−0.0027 (7)
C4	0.0152 (8)	0.0175 (9)	0.0138 (7)	0.0028 (7)	0.0077 (6)	0.0006 (7)
C5	0.0235 (10)	0.0175 (9)	0.0261 (9)	−0.0014 (8)	0.0110 (8)	−0.0022 (8)
C6	0.0342 (11)	0.0202 (10)	0.0305 (10)	0.0084 (9)	0.0152 (9)	0.0017 (8)
C7	0.0245 (10)	0.0379 (12)	0.0235 (9)	0.0170 (9)	0.0121 (8)	0.0070 (9)
C8	0.0148 (9)	0.0385 (12)	0.0262 (9)	0.0002 (9)	0.0077 (8)	0.0015 (9)
C9	0.0190 (9)	0.0190 (9)	0.0241 (9)	−0.0015 (8)	0.0084 (7)	−0.0003 (8)
C10	0.0139 (8)	0.0164 (9)	0.0124 (7)	0.0012 (7)	0.0039 (6)	0.0008 (7)
C11	0.0177 (9)	0.0146 (8)	0.0180 (8)	0.0001 (7)	0.0070 (7)	−0.0032 (7)
C12	0.0191 (9)	0.0135 (8)	0.0196 (8)	−0.0025 (7)	0.0073 (7)	−0.0029 (7)
C13	0.0167 (9)	0.0127 (8)	0.0196 (8)	−0.0001 (7)	0.0110 (7)	0.0003 (7)
C14	0.0174 (9)	0.0165 (9)	0.0212 (8)	−0.0020 (7)	0.0081 (7)	−0.0023 (7)
C15	0.0165 (9)	0.0192 (9)	0.0379 (11)	−0.0014 (8)	0.0146 (8)	−0.0023 (8)
C16	0.0291 (11)	0.0171 (9)	0.0383 (11)	−0.0001 (8)	0.0255 (9)	−0.0020 (8)
C17	0.0320 (11)	0.0194 (9)	0.0232 (9)	−0.0037 (8)	0.0184 (8)	−0.0038 (8)
C18	0.0193 (9)	0.0195 (9)	0.0185 (8)	−0.0014 (8)	0.0078 (7)	−0.0001 (7)
C19	0.0144 (8)	0.0171 (9)	0.0155 (8)	0.0035 (7)	0.0075 (7)	0.0008 (7)
C20	0.0124 (8)	0.0241 (10)	0.0197 (8)	−0.0018 (8)	0.0029 (7)	0.0011 (8)
C21	0.0138 (9)	0.0270 (10)	0.0185 (8)	0.0024 (8)	0.0021 (7)	0.0042 (8)
C22	0.0187 (9)	0.0213 (9)	0.0167 (8)	−0.0016 (8)	0.0025 (7)	0.0047 (7)
C23	0.0301 (11)	0.0264 (10)	0.0192 (9)	0.0022 (9)	0.0069 (8)	0.0020 (8)
C24	0.0530 (15)	0.0225 (11)	0.0215 (10)	0.0008 (10)	0.0052 (9)	−0.0004 (8)
C25	0.0482 (14)	0.0281 (12)	0.0223 (10)	−0.0175 (11)	−0.0029 (9)	0.0049 (9)
C26	0.0250 (11)	0.0440 (13)	0.0267 (10)	−0.0132 (10)	0.0012 (8)	0.0110 (10)
C27	0.0183 (10)	0.0317 (11)	0.0244 (9)	−0.0012 (8)	0.0033 (8)	0.0085 (8)
C28	0.0291 (11)	0.0285 (11)	0.0296 (10)	−0.0058 (9)	0.0135 (9)	−0.0028 (9)
C29	0.0257 (11)	0.0237 (10)	0.0379 (11)	0.0007 (9)	0.0108 (9)	0.0018 (9)
B1	0.0132 (9)	0.0171 (10)	0.0151 (9)	0.0014 (8)	0.0068 (7)	−0.0002 (8)

Geometric parameters (Å, º)

Na1—O2	2.3322 (15)	C6—H6	0.9500
Na1—O1	2.3912 (14)	C7—C8	1.390 (3)
Na1—O1^i	2.5535 (15)	C7—H7	0.9500
Na1—S1	2.8796 (9)	C8—C9	1.384 (3)
Na1—S3	2.9041 (8)	C8—H8	0.9500
Na1—Na1^i	3.5322 (14)	C9—H9	0.9500
Na1—H1	2.452 (18)	C11—C12	1.347 (2)
S1—C1	1.6999 (16)	C11—H11	0.9500
S2—C10	1.6973 (17)	C12—H12	0.9500
S3—C19	1.7052 (17)	C13—C14	1.383 (2)
O1—C28	1.439 (2)	C13—C18	1.390 (2)
O1—Na1^i	2.5535 (15)	C14—C15	1.393 (2)
O1—H1S	0.870 (10)	C14—H14	0.9500
O2—C29	1.410 (2)	C15—C16	1.385 (3)
O2—H2S	0.858 (10)	C15—H15	0.9500
N1—C1	1.364 (2)	C16—C17	1.381 (3)
N1—C2	1.3927 (19)	C16—H16	0.9500
N1—B1	1.547 (2)	C17—C18	1.387 (2)
N2—C1	1.370 (2)	C17—H17	0.9500
N2—C3	1.390 (2)	C18—H18	0.9500
N2—C4	1.439 (2)	C20—C21	1.338 (2)
N3—C10	1.360 (2)	C20—H20	0.9500
N3—C11	1.390 (2)	C21—H21	0.9500
N3—B1	1.561 (2)	C22—C23	1.385 (3)
N4—C10	1.366 (2)	C22—C27	1.388 (2)
N4—C12	1.389 (2)	C23—C24	1.392 (3)
N4—C13	1.435 (2)	C23—H23	0.9500
N5—C19	1.351 (2)	C24—C25	1.385 (3)
N5—C20	1.391 (2)	C24—H24	0.9500
N5—B1	1.554 (2)	C25—C26	1.378 (3)
N6—C19	1.370 (2)	C25—H25	0.9500
N6—C21	1.391 (2)	C26—C27	1.387 (3)
N6—C22	1.437 (2)	C26—H26	0.9500
C2—C3	1.338 (2)	C27—H27	0.9500
C2—H2	0.9500	C28—H28A	0.9800
C3—H3	0.9500	C28—H28B	0.9800
C4—C5	1.380 (2)	C28—H28C	0.9800
C4—C9	1.387 (2)	C29—H29A	0.9800
C5—C6	1.387 (3)	C29—H29B	0.9800
C5—H5	0.9500	C29—H29C	0.9800
C6—C7	1.379 (3)	B1—H1	1.120 (17)
O2—Na1—O1	81.95 (5)	C8—C9—H9	120.3
O2—Na1—O1^i	79.48 (5)	C4—C9—H9	120.3
O1—Na1—O1^i	88.88 (5)	N3—C10—N4	107.10 (14)
O2—Na1—S1	90.76 (5)	N3—C10—S2	126.34 (12)
O1—Na1—S1	110.13 (4)	N4—C10—S2	126.29 (12)
O1^i—Na1—S1	157.34 (4)	C12—C11—N3	108.45 (14)
O2—Na1—S3	157.45 (5)	C12—C11—H11	125.8
O1—Na1—S3	104.46 (4)	N3—C11—H11	125.8
O1^i—Na1—S3	79.06 (3)	C11—C12—N4	107.01 (15)
S1—Na1—S3	106.68 (2)	C11—C12—H12	126.5
O2—Na1—Na1^i	76.89 (4)	N4—C12—H12	126.5
O1—Na1—Na1^i	46.29 (3)	C14—C13—C18	120.79 (15)
O1^i—Na1—Na1^i	42.60 (3)	C14—C13—N4	119.19 (14)
S1—Na1—Na1^i	154.17 (3)	C18—C13—N4	119.97 (15)
S3—Na1—Na1^i	91.82 (3)	C13—C14—C15	119.65 (16)
O2—Na1—H1	136.2 (4)	C13—C14—H14	120.2
O1—Na1—H1	73.6 (4)	C15—C14—H14	120.2
O1^i—Na1—H1	134.3 (4)	C16—C15—C14	119.62 (17)
S1—Na1—H1	65.5 (4)	C16—C15—H15	120.2
S3—Na1—H1	65.7 (4)	C14—C15—H15	120.2
Na1^i—Na1—H1	108.3 (4)	C17—C16—C15	120.44 (16)
C1—S1—Na1	103.49 (6)	C17—C16—H16	119.8
C19—S3—Na1	115.79 (6)	C15—C16—H16	119.8
C28—O1—Na1	108.74 (10)	C16—C17—C18	120.37 (16)
C28—O1—Na1^i	136.48 (11)	C16—C17—H17	119.8
Na1—O1—Na1^i	91.12 (5)	C18—C17—H17	119.8
C28—O1—H1S	105.7 (17)	C17—C18—C13	119.09 (17)
Na1—O1—H1S	101.6 (17)	C17—C18—H18	120.5
Na1^i—O1—H1S	107.6 (17)	C13—C18—H18	120.5
C29—O2—Na1	131.96 (12)	N5—C19—N6	107.02 (14)
C29—O2—H2S	107.6 (17)	N5—C19—S3	128.19 (13)
Na1—O2—H2S	115.1 (17)	N6—C19—S3	124.79 (13)
C1—N1—C2	108.58 (13)	C21—C20—N5	108.83 (16)
C1—N1—B1	125.78 (13)	C21—C20—H20	125.6
C2—N1—B1	124.86 (14)	N5—C20—H20	125.6
C1—N2—C3	109.39 (13)	C20—C21—N6	106.71 (15)
C1—N2—C4	126.32 (13)	C20—C21—H21	126.6
C3—N2—C4	124.16 (13)	N6—C21—H21	126.6
C10—N3—C11	108.32 (13)	C23—C22—C27	120.91 (18)
C10—N3—B1	121.50 (14)	C23—C22—N6	119.10 (16)
C11—N3—B1	130.05 (13)	C27—C22—N6	119.99 (17)
C10—N4—C12	109.03 (13)	C22—C23—C24	119.52 (19)
C10—N4—C13	124.30 (14)	C22—C23—H23	120.2
C12—N4—C13	126.51 (14)	C24—C23—H23	120.2
C19—N5—C20	108.34 (14)	C25—C24—C23	119.7 (2)
C19—N5—B1	124.21 (14)	C25—C24—H24	120.1
C20—N5—B1	126.52 (14)	C23—C24—H24	120.1
C19—N6—C21	109.09 (14)	C26—C25—C24	120.31 (19)
C19—N6—C22	125.46 (14)	C26—C25—H25	119.8
C21—N6—C22	125.04 (14)	C24—C25—H25	119.8
N1—C1—N2	106.42 (13)	C25—C26—C27	120.7 (2)
N1—C1—S1	128.81 (12)	C25—C26—H26	119.7
N2—C1—S1	124.72 (13)	C27—C26—H26	119.7
C3—C2—N1	108.54 (14)	C26—C27—C22	118.86 (19)
C3—C2—H2	125.7	C26—C27—H27	120.6
N1—C2—H2	125.7	C22—C27—H27	120.6
C2—C3—N2	107.08 (14)	O1—C28—H28A	109.5
C2—C3—H3	126.5	O1—C28—H28B	109.5
N2—C3—H3	126.5	H28A—C28—H28B	109.5
C5—C4—C9	120.72 (16)	O1—C28—H28C	109.5
C5—C4—N2	119.68 (15)	H28A—C28—H28C	109.5
C9—C4—N2	119.53 (15)	H28B—C28—H28C	109.5
C4—C5—C6	119.43 (18)	O2—C29—H29A	109.5
C4—C5—H5	120.3	O2—C29—H29B	109.5
C6—C5—H5	120.3	H29A—C29—H29B	109.5
C7—C6—C5	120.58 (18)	O2—C29—H29C	109.5
C7—C6—H6	119.7	H29A—C29—H29C	109.5
C5—C6—H6	119.7	H29B—C29—H29C	109.5
C6—C7—C8	119.56 (17)	N1—B1—N5	109.36 (12)
C6—C7—H7	120.2	N1—B1—N3	111.56 (14)
C8—C7—H7	120.2	N5—B1—N3	107.80 (14)
C9—C8—C7	120.37 (18)	N1—B1—H1	110.1 (9)
C9—C8—H8	119.8	N5—B1—H1	110.0 (9)
C7—C8—H8	119.8	N3—B1—H1	108.0 (9)
C8—C9—C4	119.32 (17)
O2—Na1—S1—C1	174.18 (7)	C13—N4—C10—S2	4.4 (2)
O1—Na1—S1—C1	−104.12 (7)	C10—N3—C11—C12	1.55 (19)
O1^i—Na1—S1—C1	110.41 (11)	B1—N3—C11—C12	−174.35 (15)
S3—Na1—S1—C1	8.68 (6)	N3—C11—C12—N4	0.33 (19)
Na1^i—Na1—S1—C1	−125.36 (10)	C10—N4—C12—C11	−2.09 (19)
O2—Na1—S3—C19	158.59 (13)	C13—N4—C12—C11	−177.66 (15)
O1—Na1—S3—C19	54.48 (8)	C10—N4—C13—C14	−125.69 (18)
O1^i—Na1—S3—C19	140.45 (7)	C12—N4—C13—C14	49.2 (2)
S1—Na1—S3—C19	−62.15 (7)	C10—N4—C13—C18	51.9 (2)
Na1^i—Na1—S3—C19	99.59 (7)	C12—N4—C13—C18	−133.20 (17)
O2—Na1—O1—C28	61.04 (11)	C18—C13—C14—C15	−1.4 (3)
O1^i—Na1—O1—C28	140.57 (12)	N4—C13—C14—C15	176.13 (15)
S1—Na1—O1—C28	−26.81 (11)	C13—C14—C15—C16	−0.3 (3)
S3—Na1—O1—C28	−141.03 (10)	C14—C15—C16—C17	1.3 (3)
Na1^i—Na1—O1—C28	140.57 (12)	C15—C16—C17—C18	−0.5 (3)
O2—Na1—O1—Na1^i	−79.54 (5)	C16—C17—C18—C13	−1.2 (3)
O1^i—Na1—O1—Na1^i	0.0	C14—C13—C18—C17	2.2 (3)
S1—Na1—O1—Na1^i	−167.38 (4)	N4—C13—C18—C17	−175.32 (15)
S3—Na1—O1—Na1^i	78.40 (4)	C20—N5—C19—N6	−0.10 (17)
O1—Na1—O2—C29	179.01 (17)	B1—N5—C19—N6	169.50 (14)
O1^i—Na1—O2—C29	88.65 (17)	C20—N5—C19—S3	−179.48 (13)
S1—Na1—O2—C29	−70.76 (17)	B1—N5—C19—S3	−9.9 (2)
S3—Na1—O2—C29	70.5 (2)	C21—N6—C19—N5	−0.32 (18)
Na1^i—Na1—O2—C29	132.14 (17)	C22—N6—C19—N5	−173.28 (15)
C2—N1—C1—N2	−0.12 (17)	C21—N6—C19—S3	179.09 (12)
B1—N1—C1—N2	170.08 (14)	C22—N6—C19—S3	6.1 (2)
C2—N1—C1—S1	177.54 (13)	Na1—S3—C19—N5	26.41 (17)
B1—N1—C1—S1	−12.3 (2)	Na1—S3—C19—N6	−152.87 (12)
C3—N2—C1—N1	0.21 (18)	C19—N5—C20—C21	0.49 (19)
C4—N2—C1—N1	−175.69 (14)	B1—N5—C20—C21	−168.80 (15)
C3—N2—C1—S1	−177.57 (12)	N5—C20—C21—N6	−0.67 (19)
C4—N2—C1—S1	6.5 (2)	C19—N6—C21—C20	0.62 (19)
Na1—S1—C1—N1	50.10 (16)	C22—N6—C21—C20	173.62 (15)
Na1—S1—C1—N2	−132.63 (13)	C19—N6—C22—C23	117.18 (19)
C1—N1—C2—C3	−0.01 (19)	C21—N6—C22—C23	−54.7 (2)
B1—N1—C2—C3	−170.33 (15)	C19—N6—C22—C27	−62.6 (2)
N1—C2—C3—N2	0.14 (19)	C21—N6—C22—C27	125.56 (19)
C1—N2—C3—C2	−0.22 (19)	C27—C22—C23—C24	1.1 (3)
C4—N2—C3—C2	175.79 (15)	N6—C22—C23—C24	−178.64 (16)
C1—N2—C4—C5	−115.88 (18)	C22—C23—C24—C25	−0.5 (3)
C3—N2—C4—C5	68.8 (2)	C23—C24—C25—C26	−0.5 (3)
C1—N2—C4—C9	66.9 (2)	C24—C25—C26—C27	1.1 (3)
C3—N2—C4—C9	−108.38 (19)	C25—C26—C27—C22	−0.6 (3)
C9—C4—C5—C6	1.8 (2)	C23—C22—C27—C26	−0.5 (3)
N2—C4—C5—C6	−175.36 (15)	N6—C22—C27—C26	179.19 (16)
C4—C5—C6—C7	−1.1 (3)	C1—N1—B1—N5	−133.67 (15)
C5—C6—C7—C8	−0.2 (3)	C2—N1—B1—N5	35.0 (2)
C6—C7—C8—C9	0.9 (3)	C1—N1—B1—N3	107.17 (17)
C7—C8—C9—C4	−0.3 (3)	C2—N1—B1—N3	−84.16 (18)
C5—C4—C9—C8	−1.1 (2)	C19—N5—B1—N1	93.19 (18)
N2—C4—C9—C8	176.05 (15)	C20—N5—B1—N1	−99.12 (18)
C11—N3—C10—N4	−2.81 (17)	C19—N5—B1—N3	−145.35 (14)
B1—N3—C10—N4	173.52 (14)	C20—N5—B1—N3	22.3 (2)
C11—N3—C10—S2	171.56 (12)	C10—N3—B1—N1	−165.93 (14)
B1—N3—C10—S2	−12.1 (2)	C11—N3—B1—N1	9.5 (2)
C12—N4—C10—N3	3.04 (18)	C10—N3—B1—N5	74.00 (18)
C13—N4—C10—N3	178.72 (14)	C11—N3—B1—N5	−110.57 (18)
C12—N4—C10—S2	−171.33 (12)

Symmetry code: (i) −x, −y, −z+1.

Bis-µ-methanol-κ⁴O:O-bis{[hydrotris(3-isopropyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato-κ³H,S,S'](methanol-κO)sodium(I)}–diethyl ether–methanol (1/0.3333/0.0833) (rajpri)

Crystal data

[Na2(C18H28BN6S3)2(CH4O)4]·0.3333C4H10O·0.0833CH4O	F(000) = 6858
Mr = 1072.43	Dx = 1.202 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 11902 reflections
a = 53.903 (2) Å	θ = 3.0–28.3°
b = 14.4391 (4) Å	µ = 0.29 mm^−1
c = 22.9832 (4) Å	T = 123 K
β = 96.256 (3)°	Cut fragment, colourless
V = 17781.5 (9) Å^3	0.25 × 0.10 × 0.08 mm
Z = 12

Data collection

Oxford Xcalibur E diffractometer	17425 independent reflections
Radiation source: fine-focus sealed tube	12925 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.067
ω scans	θmax = 26.0°, θmin = 3.4°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −66→66
Tmin = 0.749, Tmax = 1.000	k = −15→17
33618 measured reflections	l = −28→28

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.062	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.176	H atoms treated by a mixture of independent and constrained refinement
S = 1.01	w = 1/[σ^2(Fo^2) + (0.0928P)^2 + 46.3515P] where P = (Fo^2 + 2Fc^2)/3
17425 reflections	(Δ/σ)max = 0.003
1011 parameters	Δρmax = 1.13 e Å^−3
135 restraints	Δρmin = −0.64 e Å^−3

Special details

Experimental. Non-single diffraction pattern. Raw data processed as a twin to give final hklf4 file with contributions from second diffracting entity removed. However, total intensity of `second crystal' was low, refinement with an hklf5 formatted file gave very poor results and post-processing attempts to apply twin laws to the current data set all gave models where BASF refined to zero (and with no improvement to the model).

Absorption correction: CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010, 11:50:40). Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.

Refinement. Solvent site is disordered and partially occupied. After numerous trial calculations, a model with 0.5 Et₂O and 0.125 MeOH was adopted. This is sensible w.r.t. the crystallization conditions and is a reasonable fit to the electron density. The largest remaining `Q peak' (1.13 e A^-3) lies close to these solvent sites.

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 > 2σ(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	0.14734 (2)	0.14371 (9)	0.71219 (6)	0.0231 (3)
Na2	0.15461 (2)	−0.10674 (9)	0.74589 (6)	0.0230 (3)
Na3	−0.00752 (2)	0.37746 (9)	0.50452 (6)	0.0246 (3)
S1	0.119950 (14)	0.22333 (5)	0.80286 (4)	0.01998 (17)
S2	0.183463 (16)	0.28704 (6)	0.68089 (4)	0.02549 (19)
S3	0.207780 (17)	0.06355 (6)	0.86960 (4)	0.0293 (2)
S4	0.119368 (15)	−0.25276 (6)	0.77057 (4)	0.02301 (18)
S5	0.186130 (15)	−0.19028 (6)	0.66766 (5)	0.0296 (2)
S6	0.096528 (15)	−0.02819 (6)	0.58405 (3)	0.02065 (18)
S7	0.006768 (15)	0.29659 (5)	0.39929 (3)	0.02045 (18)
S8	0.003233 (14)	0.24066 (6)	0.59578 (4)	0.02188 (18)
S9	0.080508 (16)	0.46451 (6)	0.55160 (5)	0.0333 (2)
O1	0.18039 (4)	0.03189 (16)	0.74039 (10)	0.0236 (5)
H1H	0.1871 (6)	0.045 (3)	0.7758 (8)	0.028*
O2	0.13540 (6)	0.1364 (2)	0.61225 (12)	0.0461 (8)
H2H	0.1246 (7)	0.092 (2)	0.603 (2)	0.055*
O3	0.16946 (5)	−0.1075 (2)	0.84349 (12)	0.0370 (6)
H3H	0.1774 (7)	−0.0586 (19)	0.8590 (18)	0.044*
O4	0.12225 (4)	0.00417 (15)	0.71407 (10)	0.0217 (5)
H4H	0.1176 (7)	−0.011 (3)	0.6775 (7)	0.026*
O5	−0.02057 (4)	0.50926 (16)	0.44412 (10)	0.0249 (5)
H5H	−0.0350 (4)	0.524 (3)	0.4563 (17)	0.030*
O6	−0.04877 (5)	0.3723 (2)	0.52179 (17)	0.0579 (10)
H6H	−0.0579 (8)	0.419 (3)	0.507 (2)	0.069*
N1	0.16117 (5)	0.33550 (18)	0.81289 (12)	0.0213 (6)
N2	0.12621 (5)	0.40998 (19)	0.78991 (13)	0.0249 (6)
N3	0.18681 (5)	0.23358 (19)	0.88655 (12)	0.0214 (6)
N4	0.20125 (6)	0.1630 (2)	0.96687 (13)	0.0331 (7)
N5	0.20450 (5)	0.28371 (19)	0.79455 (12)	0.0215 (6)
N6	0.23137 (5)	0.30349 (19)	0.73207 (13)	0.0244 (6)
N7	0.10094 (5)	−0.25058 (18)	0.65458 (11)	0.0182 (5)
N8	0.07268 (5)	−0.27678 (18)	0.71298 (12)	0.0191 (5)
N9	0.12113 (5)	−0.19102 (18)	0.56666 (11)	0.0181 (5)
N10	0.11210 (5)	−0.1090 (2)	0.48723 (12)	0.0249 (6)
N11	0.14476 (5)	−0.29872 (17)	0.63937 (11)	0.0166 (5)
N12	0.17964 (5)	−0.37635 (18)	0.65559 (13)	0.0229 (6)
N13	0.03671 (5)	0.19283 (18)	0.47848 (11)	0.0185 (5)
N14	0.01243 (5)	0.11051 (18)	0.41580 (12)	0.0199 (6)
N15	0.05297 (5)	0.24649 (19)	0.57973 (11)	0.0192 (6)
N16	0.04596 (5)	0.22392 (19)	0.67025 (12)	0.0204 (6)
N17	0.07382 (5)	0.29975 (19)	0.49191 (12)	0.0215 (6)
N18	0.10854 (6)	0.3716 (3)	0.47902 (16)	0.0405 (8)
C1	0.13614 (6)	0.3246 (2)	0.80175 (14)	0.0201 (7)
C2	0.16667 (6)	0.4287 (2)	0.80656 (17)	0.0291 (8)
H2	0.1829	0.4553	0.8112	0.035*
C3	0.14528 (7)	0.4747 (2)	0.79282 (17)	0.0306 (8)
H3	0.1435	0.5394	0.7863	0.037*
C4	0.09950 (7)	0.4296 (3)	0.77491 (19)	0.0354 (9)
H4	0.0904	0.3690	0.7725	0.042*
C5	0.08964 (8)	0.4864 (4)	0.8229 (2)	0.0568 (13)
H5A	0.0939	0.4557	0.8607	0.085*
H5B	0.0715	0.4918	0.8151	0.085*
H5C	0.0972	0.5482	0.8239	0.085*
C6	0.09488 (9)	0.4756 (3)	0.7160 (2)	0.0508 (12)
H6A	0.1022	0.5379	0.7181	0.076*
H6B	0.0769	0.4800	0.7045	0.076*
H6C	0.1026	0.4389	0.6869	0.076*
C7	0.19780 (6)	0.1554 (2)	0.90776 (15)	0.0245 (7)
C8	0.18306 (7)	0.2904 (3)	0.93341 (16)	0.0312 (8)
H8	0.1755	0.3499	0.9308	0.037*
C9	0.19186 (7)	0.2472 (3)	0.98310 (18)	0.0399 (10)
H9	0.1917	0.2699	1.0218	0.048*
C10	0.21204 (10)	0.0904 (3)	1.00702 (19)	0.0532 (12)
H10	0.2209	0.0451	0.9836	0.064*
C11	0.19106 (14)	0.0398 (4)	1.0320 (2)	0.086 (2)
H11A	0.1821	0.0829	1.0552	0.129*
H11B	0.1980	−0.0110	1.0571	0.129*
H11C	0.1795	0.0146	1.0000	0.129*
C12	0.23120 (10)	0.1318 (4)	1.0536 (2)	0.0641 (15)
H12A	0.2442	0.1637	1.0346	0.096*
H12B	0.2388	0.0822	1.0787	0.096*
H12C	0.2229	0.1761	1.0774	0.096*
C13	0.20668 (6)	0.2909 (2)	0.73694 (15)	0.0208 (7)
C14	0.22805 (6)	0.2920 (2)	0.82594 (16)	0.0275 (8)
H14	0.2317	0.2895	0.8673	0.033*
C15	0.24464 (6)	0.3041 (3)	0.78686 (17)	0.0297 (8)
H15	0.2622	0.3117	0.7954	0.036*
C16	0.24255 (7)	0.3070 (2)	0.67662 (17)	0.0313 (8)
H16	0.2297	0.3303	0.6454	0.038*
C17	0.26460 (7)	0.3724 (3)	0.6808 (2)	0.0429 (10)
H17A	0.2596	0.4329	0.6950	0.064*
H17B	0.2704	0.3797	0.6421	0.064*
H17C	0.2782	0.3471	0.7081	0.064*
C18	0.25007 (11)	0.2105 (3)	0.6603 (3)	0.0650 (16)
H18A	0.2615	0.1844	0.6921	0.098*
H18B	0.2584	0.2130	0.6244	0.098*
H18C	0.2352	0.1713	0.6537	0.098*
C19	0.09724 (6)	−0.2592 (2)	0.71161 (14)	0.0176 (6)
C20	0.07835 (6)	−0.2631 (2)	0.62092 (15)	0.0223 (7)
H20	0.0757	−0.2608	0.5794	0.027*
C21	0.06075 (6)	−0.2792 (2)	0.65671 (15)	0.0236 (7)
H21	0.0435	−0.2900	0.6455	0.028*
C22	0.06013 (6)	−0.2851 (2)	0.76719 (15)	0.0232 (7)
H22	0.0723	−0.3119	0.7986	0.028*
C23	0.05247 (8)	−0.1899 (3)	0.78686 (18)	0.0368 (9)
H23A	0.0674	−0.1516	0.7963	0.055*
H23B	0.0436	−0.1961	0.8217	0.055*
H23C	0.0415	−0.1605	0.7554	0.055*
C24	0.03786 (7)	−0.3500 (3)	0.75752 (17)	0.0315 (8)
H24A	0.0248	−0.3214	0.7303	0.047*
H24B	0.0313	−0.3618	0.7950	0.047*
H24C	0.0431	−0.4086	0.7411	0.047*
C25	0.11054 (6)	−0.1109 (2)	0.54590 (14)	0.0191 (6)
C26	0.12926 (7)	−0.2389 (2)	0.51994 (15)	0.0270 (8)
H26	0.1373	−0.2975	0.5222	0.032*
C27	0.12392 (7)	−0.1889 (3)	0.47134 (16)	0.0328 (9)
H27	0.1275	−0.2050	0.4331	0.039*
C28	0.10260 (7)	−0.0347 (3)	0.44673 (15)	0.0309 (8)
H28	0.0962	0.0165	0.4704	0.037*
C29	0.12352 (8)	0.0038 (3)	0.41494 (18)	0.0424 (10)
H29A	0.1370	0.0262	0.4436	0.064*
H29B	0.1172	0.0551	0.3896	0.064*
H29C	0.1299	−0.0451	0.3911	0.064*
C30	0.08114 (7)	−0.0701 (3)	0.40491 (17)	0.0380 (9)
H30A	0.0871	−0.1190	0.3804	0.057*
H30B	0.0742	−0.0192	0.3800	0.057*
H30C	0.0682	−0.0952	0.4272	0.057*
C31	0.16971 (6)	−0.2897 (2)	0.65381 (14)	0.0193 (6)
C32	0.13929 (6)	−0.3925 (2)	0.63324 (16)	0.0253 (7)
H32	0.1231	−0.4183	0.6238	0.030*
C33	0.16060 (6)	−0.4404 (2)	0.64291 (18)	0.0300 (8)
H33	0.1624	−0.5058	0.6414	0.036*
C34	0.20626 (6)	−0.3980 (2)	0.66726 (17)	0.0293 (8)
H34	0.2156	−0.3382	0.6724	0.035*
C35	0.21142 (8)	−0.4528 (3)	0.72346 (19)	0.0390 (9)
H35A	0.2049	−0.4191	0.7555	0.059*
H35B	0.2295	−0.4613	0.7326	0.059*
H35C	0.2033	−0.5134	0.7187	0.059*
C36	0.21515 (8)	−0.4483 (3)	0.6152 (2)	0.0454 (11)
H36A	0.2069	−0.5087	0.6106	0.068*
H36B	0.2333	−0.4570	0.6218	0.068*
H36C	0.2110	−0.4114	0.5797	0.068*
C37	0.20082 (7)	0.0378 (2)	0.70579 (17)	0.0317 (8)
H37A	0.1944	0.0415	0.6643	0.048*
H37B	0.2114	−0.0173	0.7124	0.048*
H37C	0.2107	0.0932	0.7169	0.048*
C38	0.15046 (19)	0.1276 (7)	0.5693 (4)	0.053 (2)	0.610 (7)
H38A	0.1416	0.1487	0.5322	0.079*	0.610 (7)
H38B	0.1552	0.0625	0.5658	0.079*	0.610 (7)
H38C	0.1655	0.1652	0.5788	0.079*	0.610 (7)
C39	0.17199 (10)	−0.1850 (4)	0.8813 (2)	0.0555 (13)
H39A	0.1623	−0.2369	0.8632	0.083*
H39B	0.1658	−0.1691	0.9186	0.083*
H39C	0.1896	−0.2026	0.8883	0.083*
C40	0.10041 (7)	−0.0013 (3)	0.74322 (17)	0.0313 (8)
H40A	0.0973	−0.0660	0.7529	0.047*
H40B	0.0862	0.0230	0.7176	0.047*
H40C	0.1027	0.0354	0.7793	0.047*
C41	0.01892 (6)	0.1985 (2)	0.43198 (13)	0.0172 (6)
C42	0.04098 (6)	0.0995 (2)	0.49111 (15)	0.0253 (7)
H42	0.0525	0.0757	0.5217	0.030*
C43	0.02606 (7)	0.0485 (2)	0.45270 (16)	0.0282 (8)
H43	0.0251	−0.0172	0.4512	0.034*
C44	−0.00651 (6)	0.0857 (2)	0.36765 (15)	0.0245 (7)
H44	−0.0098	0.1415	0.3422	0.029*
C45	−0.03054 (7)	0.0588 (4)	0.3911 (2)	0.0472 (11)
H45A	−0.0279	0.0023	0.4145	0.071*
H45B	−0.0434	0.0476	0.3583	0.071*
H45C	−0.0359	0.1090	0.4155	0.071*
C46	0.00328 (8)	0.0093 (3)	0.33104 (17)	0.0363 (9)
H46A	0.0189	0.0293	0.3170	0.054*
H46B	−0.0090	−0.0041	0.2975	0.054*
H46C	0.0063	−0.0465	0.3550	0.054*
C47	0.03468 (6)	0.2376 (2)	0.61534 (14)	0.0193 (6)
C48	0.07576 (6)	0.2380 (2)	0.61332 (15)	0.0236 (7)
H48	0.0917	0.2416	0.5992	0.028*
C49	0.07165 (6)	0.2237 (2)	0.66922 (15)	0.0242 (7)
H49	0.0839	0.2151	0.7017	0.029*
C50	0.03318 (6)	0.2207 (2)	0.72386 (14)	0.0227 (7)
H50	0.0156	0.2006	0.7126	0.027*
C51	0.04539 (7)	0.1508 (3)	0.76748 (16)	0.0334 (9)
H51A	0.0462	0.0904	0.7484	0.050*
H51B	0.0355	0.1454	0.8007	0.050*
H51C	0.0623	0.1717	0.7815	0.050*
C52	0.03261 (7)	0.3161 (3)	0.75117 (17)	0.0336 (8)
H52A	0.0497	0.3375	0.7623	0.050*
H52B	0.0237	0.3132	0.7860	0.050*
H52C	0.0241	0.3594	0.7229	0.050*
C53	0.08760 (6)	0.3766 (2)	0.50695 (16)	0.0279 (8)
C54	0.08620 (7)	0.2474 (3)	0.45327 (17)	0.0384 (9)
H54	0.0806	0.1906	0.4355	0.046*
C55	0.10743 (8)	0.2918 (4)	0.4458 (2)	0.0523 (12)
H55	0.1196	0.2718	0.4217	0.063*
C56	0.1302 (3)	0.433 (2)	0.4900 (8)	0.073 (2)	0.610 (7)
H56	0.1254	0.4954	0.5029	0.088*	0.610 (7)
C57	0.14832 (19)	0.3861 (9)	0.5360 (5)	0.088 (2)	0.610 (7)
H57A	0.1402	0.3768	0.5717	0.132*	0.610 (7)
H57B	0.1631	0.4254	0.5448	0.132*	0.610 (7)
H57C	0.1534	0.3260	0.5214	0.132*	0.610 (7)
C58	0.1433 (2)	0.4376 (10)	0.4341 (5)	0.103 (3)	0.610 (7)
H58A	0.1309	0.4519	0.4008	0.154*	0.610 (7)
H58B	0.1511	0.3779	0.4276	0.154*	0.610 (7)
H58C	0.1560	0.4862	0.4383	0.154*	0.610 (7)
C59	−0.02109 (9)	0.5098 (3)	0.38195 (17)	0.0438 (11)
H59A	−0.0043	0.4966	0.3712	0.066*
H59B	−0.0265	0.5708	0.3668	0.066*
H59C	−0.0328	0.4624	0.3651	0.066*
C60	−0.06069 (10)	0.3165 (5)	0.5595 (3)	0.090 (2)
H60A	−0.0505	0.2613	0.5695	0.136*
H60B	−0.0770	0.2977	0.5402	0.136*
H60C	−0.0629	0.3511	0.5952	0.136*
B1	0.18014 (6)	0.2553 (3)	0.82089 (17)	0.0202 (7)
H1A	0.1729 (7)	0.195 (2)	0.7989 (16)	0.024*
B2	0.12567 (6)	−0.2185 (2)	0.63272 (16)	0.0171 (7)
H2A	0.1326 (6)	−0.162 (2)	0.6559 (16)	0.020*
B3	0.04837 (7)	0.2746 (3)	0.51395 (16)	0.0198 (7)
H3A	0.0362 (7)	0.334 (2)	0.5100 (16)	0.024*
C58A	0.1297 (3)	0.5171 (15)	0.4498 (9)	0.103 (3)	0.390 (7)
H58D	0.1354	0.4940	0.4134	0.154*	0.390 (7)
H58E	0.1408	0.5666	0.4658	0.154*	0.390 (7)
H58F	0.1127	0.5412	0.4418	0.154*	0.390 (7)
C56A	0.1300 (5)	0.438 (3)	0.4944 (15)	0.073 (2)	0.390 (7)
H56A	0.1270	0.4666	0.5325	0.088*	0.390 (7)
C57A	0.1557 (3)	0.3932 (14)	0.5041 (9)	0.088 (2)	0.390 (7)
H57D	0.1563	0.3508	0.5375	0.132*	0.390 (7)
H57E	0.1683	0.4415	0.5120	0.132*	0.390 (7)
H57F	0.1589	0.3586	0.4690	0.132*	0.390 (7)
C38A	0.1444 (3)	0.1780 (11)	0.5662 (7)	0.053 (2)	0.390 (7)
H38D	0.1578	0.2206	0.5804	0.079*	0.390 (7)
H38E	0.1309	0.2126	0.5437	0.079*	0.390 (7)
H38F	0.1508	0.1309	0.5411	0.079*	0.390 (7)
O1S	0.28456 (11)	0.1665 (5)	0.5312 (2)	0.0462 (14)	0.50
C2S	0.28112 (18)	0.0764 (7)	0.5271 (4)	0.055 (2)	0.50
H2S1	0.2928	0.0494	0.5014	0.066*	0.50
H2S2	0.2639	0.0631	0.5099	0.066*	0.50
C1S	0.2858 (2)	0.0322 (7)	0.5897 (5)	0.061 (3)	0.50
H1S1	0.3017	0.0548	0.6095	0.091*	0.50
H1S2	0.2864	−0.0354	0.5862	0.091*	0.50
H1S3	0.2722	0.0495	0.6126	0.091*	0.50
C3S	0.2809 (2)	0.2076 (8)	0.4786 (4)	0.075 (3)	0.50
H3S1	0.2634	0.1971	0.4616	0.090*	0.50
H3S2	0.2920	0.1789	0.4521	0.090*	0.50
C4S	0.2859 (2)	0.3106 (8)	0.4820 (6)	0.088 (4)	0.50
H4S1	0.2726	0.3415	0.5004	0.133*	0.50
H4S2	0.2865	0.3353	0.4424	0.133*	0.50
H4S3	0.3019	0.3219	0.5053	0.133*	0.50
C5S	0.2586 (12)	0.1552 (17)	0.505 (3)	0.12 (2)*	0.13
H5S1	0.2546	0.1239	0.4670	0.173*	0.13
H5S2	0.2503	0.1232	0.5349	0.173*	0.13
H5S3	0.2767	0.1544	0.5154	0.173*	0.13
O2S	0.2500	0.2500	0.5000	0.049 (4)*	0.25
H2S	0.2408	0.2570	0.4683	0.059*	0.13

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Na1	0.0255 (7)	0.0231 (7)	0.0204 (7)	−0.0042 (5)	0.0006 (5)	−0.0023 (5)
Na2	0.0237 (6)	0.0219 (7)	0.0226 (7)	−0.0026 (5)	−0.0005 (5)	0.0008 (5)
Na3	0.0234 (6)	0.0237 (7)	0.0259 (7)	0.0018 (5)	−0.0012 (5)	0.0050 (5)
S1	0.0181 (4)	0.0199 (4)	0.0217 (4)	−0.0033 (3)	0.0010 (3)	0.0014 (3)
S2	0.0260 (4)	0.0249 (4)	0.0248 (4)	−0.0029 (3)	−0.0007 (3)	0.0023 (3)
S3	0.0362 (5)	0.0249 (4)	0.0245 (5)	0.0057 (4)	−0.0078 (4)	−0.0072 (4)
S4	0.0226 (4)	0.0296 (4)	0.0161 (4)	−0.0048 (3)	−0.0009 (3)	0.0037 (3)
S5	0.0175 (4)	0.0182 (4)	0.0539 (6)	−0.0019 (3)	0.0070 (4)	−0.0049 (4)
S6	0.0236 (4)	0.0224 (4)	0.0155 (4)	0.0059 (3)	0.0004 (3)	−0.0032 (3)
S7	0.0252 (4)	0.0179 (4)	0.0171 (4)	0.0038 (3)	−0.0027 (3)	0.0024 (3)
S8	0.0151 (4)	0.0284 (4)	0.0216 (4)	−0.0003 (3)	−0.0006 (3)	0.0059 (3)
S9	0.0229 (4)	0.0234 (4)	0.0526 (6)	0.0003 (3)	−0.0004 (4)	0.0018 (4)
O1	0.0259 (12)	0.0237 (12)	0.0210 (12)	−0.0036 (9)	0.0020 (10)	−0.0028 (10)
O2	0.0591 (19)	0.0552 (19)	0.0249 (15)	−0.0291 (15)	0.0086 (13)	−0.0082 (13)
O3	0.0430 (16)	0.0423 (16)	0.0246 (14)	−0.0110 (12)	−0.0011 (12)	0.0042 (12)
O4	0.0238 (12)	0.0226 (12)	0.0184 (12)	−0.0017 (9)	0.0009 (9)	−0.0021 (9)
O5	0.0268 (12)	0.0244 (12)	0.0226 (13)	0.0048 (10)	−0.0008 (10)	0.0015 (10)
O6	0.0300 (15)	0.066 (2)	0.081 (3)	0.0166 (15)	0.0179 (16)	0.0396 (19)
N1	0.0163 (13)	0.0191 (13)	0.0289 (16)	−0.0029 (10)	0.0042 (11)	−0.0037 (11)
N2	0.0219 (14)	0.0180 (14)	0.0348 (17)	0.0012 (11)	0.0031 (12)	0.0054 (12)
N3	0.0194 (13)	0.0223 (14)	0.0227 (15)	−0.0011 (11)	0.0027 (11)	−0.0085 (11)
N4	0.0391 (17)	0.0389 (18)	0.0201 (16)	0.0023 (14)	−0.0027 (13)	−0.0035 (13)
N5	0.0172 (13)	0.0231 (14)	0.0239 (15)	−0.0002 (11)	0.0010 (11)	−0.0026 (11)
N6	0.0206 (13)	0.0222 (14)	0.0315 (16)	0.0031 (11)	0.0083 (12)	0.0049 (12)
N7	0.0168 (12)	0.0217 (13)	0.0157 (13)	0.0022 (10)	0.0002 (10)	−0.0007 (10)
N8	0.0177 (13)	0.0202 (13)	0.0197 (14)	0.0020 (10)	0.0035 (11)	0.0003 (11)
N9	0.0176 (12)	0.0217 (13)	0.0152 (13)	0.0033 (10)	0.0030 (10)	−0.0036 (10)
N10	0.0351 (16)	0.0262 (15)	0.0136 (14)	0.0077 (12)	0.0036 (12)	0.0002 (11)
N11	0.0165 (12)	0.0175 (13)	0.0160 (13)	0.0008 (10)	0.0028 (10)	−0.0014 (10)
N12	0.0192 (13)	0.0155 (13)	0.0337 (17)	0.0026 (10)	0.0018 (12)	0.0009 (11)
N13	0.0210 (13)	0.0189 (13)	0.0153 (13)	0.0071 (10)	0.0014 (10)	0.0009 (10)
N14	0.0247 (14)	0.0186 (13)	0.0160 (14)	0.0054 (11)	0.0001 (11)	0.0017 (10)
N15	0.0150 (12)	0.0252 (14)	0.0172 (14)	0.0023 (10)	0.0000 (10)	0.0011 (11)
N16	0.0165 (12)	0.0266 (14)	0.0175 (14)	−0.0012 (11)	−0.0006 (10)	0.0035 (11)
N17	0.0197 (13)	0.0296 (15)	0.0152 (14)	0.0039 (11)	0.0018 (11)	0.0028 (11)
N18	0.0241 (16)	0.050 (2)	0.051 (2)	−0.0015 (15)	0.0165 (15)	0.0088 (17)
C1	0.0205 (15)	0.0213 (16)	0.0187 (16)	0.0004 (12)	0.0035 (12)	−0.0001 (13)
C2	0.0226 (17)	0.0244 (18)	0.042 (2)	−0.0051 (14)	0.0112 (15)	−0.0033 (15)
C3	0.0304 (19)	0.0185 (17)	0.044 (2)	−0.0019 (14)	0.0085 (16)	0.0020 (15)
C4	0.0234 (18)	0.0271 (19)	0.054 (3)	0.0040 (15)	−0.0022 (17)	0.0068 (17)
C5	0.032 (2)	0.076 (3)	0.064 (3)	0.021 (2)	0.015 (2)	0.006 (3)
C6	0.049 (3)	0.048 (3)	0.052 (3)	0.010 (2)	−0.011 (2)	0.006 (2)
C7	0.0223 (16)	0.0292 (18)	0.0212 (17)	−0.0045 (14)	−0.0008 (13)	−0.0068 (14)
C8	0.0301 (18)	0.036 (2)	0.028 (2)	0.0007 (15)	0.0074 (15)	−0.0166 (16)
C9	0.039 (2)	0.054 (3)	0.027 (2)	0.0023 (19)	0.0035 (17)	−0.0171 (19)
C10	0.079 (3)	0.053 (3)	0.023 (2)	0.009 (2)	−0.013 (2)	0.0011 (19)
C11	0.136 (6)	0.076 (4)	0.039 (3)	−0.038 (4)	−0.030 (3)	0.016 (3)
C12	0.060 (3)	0.098 (4)	0.030 (2)	0.013 (3)	−0.016 (2)	−0.004 (3)
C13	0.0193 (15)	0.0146 (15)	0.0290 (18)	0.0008 (12)	0.0047 (13)	−0.0003 (13)
C14	0.0198 (16)	0.034 (2)	0.0272 (19)	−0.0017 (14)	−0.0029 (14)	−0.0002 (15)
C15	0.0166 (16)	0.034 (2)	0.038 (2)	0.0001 (14)	−0.0004 (14)	0.0087 (16)
C16	0.0325 (19)	0.0268 (18)	0.037 (2)	0.0025 (15)	0.0160 (16)	0.0093 (16)
C17	0.030 (2)	0.046 (2)	0.055 (3)	−0.0037 (18)	0.0143 (19)	0.018 (2)
C18	0.096 (4)	0.032 (2)	0.078 (4)	0.004 (2)	0.061 (3)	0.005 (2)
C19	0.0184 (15)	0.0143 (14)	0.0204 (16)	0.0025 (11)	0.0041 (12)	0.0009 (12)
C20	0.0172 (15)	0.0292 (18)	0.0194 (16)	0.0010 (13)	−0.0027 (12)	−0.0006 (14)
C21	0.0178 (15)	0.0271 (17)	0.0249 (18)	0.0016 (13)	−0.0020 (13)	0.0008 (14)
C22	0.0234 (16)	0.0260 (17)	0.0215 (17)	0.0006 (13)	0.0081 (13)	0.0018 (13)
C23	0.043 (2)	0.031 (2)	0.040 (2)	0.0017 (17)	0.0232 (19)	0.0013 (17)
C24	0.0270 (18)	0.037 (2)	0.033 (2)	−0.0059 (15)	0.0127 (15)	0.0006 (16)
C25	0.0191 (15)	0.0222 (16)	0.0159 (16)	−0.0007 (12)	0.0015 (12)	−0.0028 (12)
C26	0.0338 (19)	0.0305 (19)	0.0169 (17)	0.0110 (15)	0.0046 (14)	−0.0062 (14)
C27	0.046 (2)	0.037 (2)	0.0161 (17)	0.0146 (17)	0.0068 (16)	−0.0039 (15)
C28	0.047 (2)	0.0304 (19)	0.0143 (17)	0.0143 (16)	0.0014 (15)	0.0021 (14)
C29	0.060 (3)	0.040 (2)	0.025 (2)	−0.007 (2)	−0.0024 (19)	0.0100 (17)
C30	0.037 (2)	0.048 (2)	0.028 (2)	0.0155 (18)	−0.0014 (16)	0.0055 (18)
C31	0.0201 (15)	0.0177 (15)	0.0207 (16)	0.0022 (12)	0.0051 (12)	0.0019 (12)
C32	0.0214 (16)	0.0211 (17)	0.033 (2)	−0.0020 (13)	0.0026 (14)	−0.0051 (14)
C33	0.0263 (18)	0.0161 (16)	0.048 (2)	−0.0014 (13)	0.0052 (16)	−0.0001 (15)
C34	0.0217 (17)	0.0202 (17)	0.046 (2)	0.0041 (13)	0.0027 (15)	0.0056 (15)
C35	0.037 (2)	0.037 (2)	0.041 (2)	0.0081 (17)	−0.0040 (18)	0.0002 (18)
C36	0.033 (2)	0.059 (3)	0.046 (3)	0.022 (2)	0.0123 (19)	0.010 (2)
C37	0.040 (2)	0.0243 (18)	0.032 (2)	−0.0024 (15)	0.0102 (17)	0.0001 (15)
C38	0.055 (5)	0.070 (6)	0.035 (3)	−0.019 (4)	0.014 (3)	−0.014 (5)
C39	0.057 (3)	0.063 (3)	0.045 (3)	−0.008 (2)	0.001 (2)	0.018 (2)
C40	0.0321 (19)	0.0294 (19)	0.034 (2)	−0.0037 (15)	0.0099 (16)	−0.0060 (16)
C41	0.0185 (15)	0.0178 (15)	0.0159 (15)	0.0018 (12)	0.0048 (12)	0.0009 (12)
C42	0.0286 (17)	0.0252 (17)	0.0210 (17)	0.0114 (14)	−0.0020 (14)	0.0030 (14)
C43	0.037 (2)	0.0185 (17)	0.0280 (19)	0.0077 (14)	−0.0012 (15)	0.0006 (14)
C44	0.0303 (18)	0.0225 (17)	0.0193 (17)	−0.0022 (14)	−0.0034 (14)	0.0014 (13)
C45	0.0228 (19)	0.073 (3)	0.045 (3)	−0.005 (2)	0.0012 (17)	0.010 (2)
C46	0.049 (2)	0.032 (2)	0.027 (2)	−0.0077 (17)	0.0018 (17)	−0.0085 (16)
C47	0.0205 (15)	0.0162 (15)	0.0204 (16)	0.0000 (12)	−0.0014 (13)	0.0016 (12)
C48	0.0159 (15)	0.0315 (18)	0.0230 (17)	0.0030 (13)	0.0002 (13)	0.0023 (14)
C49	0.0171 (15)	0.0350 (19)	0.0194 (17)	0.0002 (13)	−0.0025 (13)	0.0055 (14)
C50	0.0182 (15)	0.0344 (19)	0.0156 (16)	−0.0060 (13)	0.0033 (12)	0.0034 (14)
C51	0.0284 (18)	0.047 (2)	0.026 (2)	−0.0002 (17)	0.0058 (15)	0.0125 (17)
C52	0.033 (2)	0.039 (2)	0.030 (2)	−0.0061 (16)	0.0112 (16)	−0.0029 (16)
C53	0.0240 (17)	0.0299 (19)	0.029 (2)	0.0029 (14)	0.0018 (14)	0.0115 (15)
C54	0.030 (2)	0.058 (3)	0.029 (2)	0.0070 (18)	0.0091 (16)	−0.0078 (18)
C55	0.033 (2)	0.084 (4)	0.044 (3)	0.002 (2)	0.022 (2)	−0.003 (2)
C56	0.041 (2)	0.079 (4)	0.106 (5)	−0.026 (3)	0.037 (3)	−0.005 (4)
C57	0.053 (4)	0.124 (6)	0.087 (6)	−0.043 (4)	0.008 (4)	−0.021 (5)
C58	0.064 (5)	0.139 (7)	0.109 (6)	−0.046 (4)	0.030 (4)	0.032 (5)
C59	0.076 (3)	0.027 (2)	0.026 (2)	0.012 (2)	−0.005 (2)	0.0003 (16)
C60	0.035 (3)	0.138 (6)	0.101 (5)	0.014 (3)	0.022 (3)	0.066 (5)
B1	0.0166 (16)	0.0196 (18)	0.0246 (19)	−0.0012 (14)	0.0032 (14)	−0.0044 (15)
B2	0.0152 (16)	0.0181 (17)	0.0175 (18)	0.0041 (13)	0.0005 (13)	−0.0012 (14)
B3	0.0180 (16)	0.0248 (19)	0.0163 (18)	0.0054 (14)	0.0000 (14)	0.0011 (14)
C58A	0.064 (5)	0.139 (7)	0.109 (6)	−0.046 (4)	0.030 (4)	0.032 (5)
C56A	0.041 (2)	0.079 (4)	0.106 (5)	−0.026 (3)	0.037 (3)	−0.005 (4)
C57A	0.053 (4)	0.124 (6)	0.087 (6)	−0.043 (4)	0.008 (4)	−0.021 (5)
C38A	0.055 (5)	0.070 (6)	0.035 (3)	−0.019 (4)	0.014 (3)	−0.014 (5)
O1S	0.042 (3)	0.074 (4)	0.023 (3)	−0.001 (3)	0.002 (2)	0.000 (3)
C2S	0.053 (5)	0.074 (5)	0.040 (4)	−0.020 (5)	0.016 (4)	−0.040 (4)
C1S	0.060 (6)	0.042 (5)	0.076 (6)	0.013 (4)	−0.011 (5)	−0.006 (4)
C3S	0.063 (6)	0.122 (7)	0.035 (5)	−0.034 (6)	−0.025 (5)	0.017 (5)
C4S	0.065 (7)	0.123 (8)	0.072 (8)	−0.022 (7)	−0.015 (6)	0.054 (7)

Geometric parameters (Å, º)

Na1—O2	2.319 (3)	C17—H17B	0.9800
Na1—O4	2.430 (3)	C17—H17C	0.9800
Na1—O1	2.439 (3)	C18—H18A	0.9800
Na1—S1	2.9180 (15)	C18—H18B	0.9800
Na1—S2	2.9827 (15)	C18—H18C	0.9800
Na1—Na2	3.7101 (18)	C20—C21	1.342 (5)
Na1—H1A	2.41 (4)	C20—H20	0.9500
Na2—O3	2.298 (3)	C21—H21	0.9500
Na2—O4	2.422 (3)	C22—C23	1.518 (5)
Na2—O1	2.448 (3)	C22—C24	1.520 (5)
Na2—S5	2.8706 (16)	C22—H22	1.0000
Na2—S4	2.9344 (15)	C23—H23A	0.9800
Na2—H2A	2.40 (4)	C23—H23B	0.9800
Na3—O6	2.302 (3)	C23—H23C	0.9800
Na3—O5	2.415 (3)	C24—H24A	0.9800
Na3—O5^i	2.444 (3)	C24—H24B	0.9800
Na3—S7	2.8656 (16)	C24—H24C	0.9800
Na3—S8	2.8935 (15)	C26—C27	1.335 (5)
Na3—Na3^i	3.641 (3)	C26—H26	0.9500
Na3—H3A	2.43 (4)	C27—H27	0.9500
S1—C1	1.705 (3)	C28—C30	1.511 (5)
S2—C13	1.696 (3)	C28—C29	1.514 (6)
S3—C7	1.709 (3)	C28—H28	1.0000
S4—C19	1.707 (3)	C29—H29A	0.9800
S5—C31	1.698 (3)	C29—H29B	0.9800
S6—C25	1.706 (3)	C29—H29C	0.9800
S7—C41	1.701 (3)	C30—H30A	0.9800
S8—C47	1.706 (3)	C30—H30B	0.9800
S9—C53	1.701 (4)	C30—H30C	0.9800
O1—C37	1.429 (4)	C32—C33	1.338 (5)
O1—H1H	0.873 (10)	C32—H32	0.9500
O2—C38	1.350 (9)	C33—H33	0.9500
O2—C38A	1.352 (15)	C34—C35	1.514 (5)
O2—H2H	0.879 (10)	C34—C36	1.520 (6)
O3—C39	1.414 (5)	C34—H34	1.0000
O3—H3H	0.879 (10)	C35—H35A	0.9800
O4—C40	1.419 (4)	C35—H35B	0.9800
O4—H4H	0.877 (10)	C35—H35C	0.9800
O5—C59	1.426 (5)	C36—H36A	0.9800
O5—Na3^i	2.444 (3)	C36—H36B	0.9800
O5—H5H	0.879 (10)	C36—H36C	0.9800
O6—C60	1.390 (6)	C37—H37A	0.9800
O6—H6H	0.878 (10)	C37—H37B	0.9800
N1—C1	1.355 (4)	C37—H37C	0.9800
N1—C2	1.389 (4)	C38—H38A	0.9800
N1—B1	1.543 (4)	C38—H38B	0.9800
N2—C1	1.359 (4)	C38—H38C	0.9800
N2—C3	1.385 (4)	C39—H39A	0.9800
N2—C4	1.471 (4)	C39—H39B	0.9800
N3—C7	1.341 (4)	C39—H39C	0.9800
N3—C8	1.386 (4)	C40—H40A	0.9800
N3—B1	1.545 (5)	C40—H40B	0.9800
N4—C7	1.356 (4)	C40—H40C	0.9800
N4—C9	1.383 (5)	C42—C43	1.347 (5)
N4—C10	1.473 (5)	C42—H42	0.9500
N5—C13	1.346 (4)	C43—H43	0.9500
N5—C14	1.395 (4)	C44—C45	1.507 (5)
N5—B1	1.560 (4)	C44—C46	1.516 (5)
N6—C13	1.360 (4)	C44—H44	1.0000
N6—C15	1.379 (5)	C45—H45A	0.9800
N6—C16	1.469 (4)	C45—H45B	0.9800
N7—C19	1.353 (4)	C45—H45C	0.9800
N7—C20	1.382 (4)	C46—H46A	0.9800
N7—B2	1.546 (4)	C46—H46B	0.9800
N8—C19	1.352 (4)	C46—H46C	0.9800
N8—C21	1.381 (4)	C48—C49	1.343 (5)
N8—C22	1.486 (4)	C48—H48	0.9500
N9—C25	1.353 (4)	C49—H49	0.9500
N9—C26	1.388 (4)	C50—C52	1.516 (5)
N9—B2	1.562 (4)	C50—C51	1.520 (5)
N10—C25	1.360 (4)	C50—H50	1.0000
N10—C27	1.386 (4)	C51—H51A	0.9800
N10—C28	1.475 (4)	C51—H51B	0.9800
N11—C31	1.356 (4)	C51—H51C	0.9800
N11—C32	1.390 (4)	C52—H52A	0.9800
N11—B2	1.546 (4)	C52—H52B	0.9800
N12—C31	1.360 (4)	C52—H52C	0.9800
N12—C33	1.388 (4)	C54—C55	1.339 (6)
N12—C34	1.465 (4)	C54—H54	0.9500
N13—C41	1.358 (4)	C55—H55	0.9500
N13—C42	1.393 (4)	C56—C57	1.514 (9)
N13—B3	1.531 (5)	C56—C58	1.530 (10)
N14—C41	1.359 (4)	C56—H56	1.0000
N14—C43	1.388 (4)	C57—H57A	0.9800
N14—C44	1.466 (4)	C57—H57B	0.9800
N15—C47	1.354 (4)	C57—H57C	0.9800
N15—C48	1.383 (4)	C58—H58A	0.9800
N15—B3	1.559 (4)	C58—H58B	0.9800
N16—C47	1.354 (4)	C58—H58C	0.9800
N16—C49	1.388 (4)	C59—H59A	0.9800
N16—C50	1.476 (4)	C59—H59B	0.9800
N17—C53	1.359 (5)	C59—H59C	0.9800
N17—C54	1.391 (5)	C60—H60A	0.9800
N17—B3	1.556 (4)	C60—H60B	0.9800
N18—C53	1.360 (5)	C60—H60C	0.9800
N18—C55	1.380 (6)	B1—H1A	1.06 (4)
N18—C56	1.46 (3)	B2—H2A	1.03 (4)
N18—C56A	1.51 (5)	B3—H3A	1.08 (4)
C2—C3	1.338 (5)	C58A—C56A	1.538 (10)
C2—H2	0.9500	C58A—H58D	0.9800
C3—H3	0.9500	C58A—H58E	0.9800
C4—C6	1.505 (6)	C58A—H58F	0.9800
C4—C5	1.516 (6)	C56A—C57A	1.518 (10)
C4—H4	1.0000	C56A—H56A	1.0000
C5—H5A	0.9800	C57A—H57D	0.9800
C5—H5B	0.9800	C57A—H57E	0.9800
C5—H5C	0.9800	C57A—H57F	0.9800
C6—H6A	0.9800	C38A—H38D	0.9800
C6—H6B	0.9800	C38A—H38E	0.9800
C6—H6C	0.9800	C38A—H38F	0.9800
C8—C9	1.342 (6)	O1S—C2S	1.316 (11)
C8—H8	0.9500	O1S—C3S	1.342 (11)
C9—H9	0.9500	C2S—C1S	1.569 (15)
C10—C11	1.512 (8)	C2S—H2S1	0.9900
C10—C12	1.526 (7)	C2S—H2S2	0.9900
C10—H10	1.0000	C1S—H1S1	0.9800
C11—H11A	0.9800	C1S—H1S2	0.9800
C11—H11B	0.9800	C1S—H1S3	0.9800
C11—H11C	0.9800	C3S—C4S	1.512 (9)
C12—H12A	0.9800	C3S—H3S1	0.9900
C12—H12B	0.9800	C3S—H3S2	0.9900
C12—H12C	0.9800	C4S—H4S1	0.9800
C14—C15	1.346 (5)	C4S—H4S2	0.9800
C14—H14	0.9500	C4S—H4S3	0.9800
C15—H15	0.9500	C5S—O2S	1.445 (10)
C16—C18	1.511 (6)	C5S—H5S1	0.9800
C16—C17	1.513 (5)	C5S—H5S2	0.9800
C16—H16	1.0000	C5S—H5S3	0.9800
C17—H17A	0.9800	O2S—H2S	0.8400
O2—Na1—O4	83.38 (10)	N7—C20—H20	125.7
O2—Na1—O1	110.42 (11)	C20—C21—N8	106.4 (3)
O4—Na1—O1	80.69 (8)	C20—C21—H21	126.8
O2—Na1—S1	128.15 (10)	N8—C21—H21	126.8
O4—Na1—S1	89.31 (7)	N8—C22—C23	109.9 (3)
O1—Na1—S1	118.87 (7)	N8—C22—C24	110.6 (3)
O2—Na1—S2	84.88 (8)	C23—C22—C24	111.5 (3)
O4—Na1—S2	163.52 (8)	N8—C22—H22	108.3
O1—Na1—S2	92.66 (7)	C23—C22—H22	108.3
S1—Na1—S2	107.05 (5)	C24—C22—H22	108.3
O2—Na1—Na2	100.02 (9)	C22—C23—H23A	109.5
O4—Na1—Na2	40.04 (6)	C22—C23—H23B	109.5
O1—Na1—Na2	40.69 (6)	H23A—C23—H23B	109.5
S1—Na1—Na2	106.56 (4)	C22—C23—H23C	109.5
S2—Na1—Na2	132.05 (5)	H23A—C23—H23C	109.5
O2—Na1—H1A	154.7 (9)	H23B—C23—H23C	109.5
O4—Na1—H1A	120.6 (9)	C22—C24—H24A	109.5
O1—Na1—H1A	69.5 (8)	C22—C24—H24B	109.5
S1—Na1—H1A	64.9 (8)	H24A—C24—H24B	109.5
S2—Na1—H1A	69.9 (9)	C22—C24—H24C	109.5
Na2—Na1—H1A	95.2 (8)	H24A—C24—H24C	109.5
O3—Na2—O4	117.44 (11)	H24B—C24—H24C	109.5
O3—Na2—O1	85.13 (10)	N9—C25—N10	107.3 (3)
O4—Na2—O1	80.67 (9)	N9—C25—S6	127.6 (2)
O3—Na2—S5	116.26 (9)	N10—C25—S6	125.0 (2)
O4—Na2—S5	123.00 (7)	C27—C26—N9	108.7 (3)
O1—Na2—S5	86.17 (7)	C27—C26—H26	125.7
O3—Na2—S4	88.39 (8)	N9—C26—H26	125.7
O4—Na2—S4	94.20 (7)	C26—C27—N10	107.1 (3)
O1—Na2—S4	168.70 (8)	C26—C27—H27	126.5
S5—Na2—S4	105.01 (5)	N10—C27—H27	126.5
O3—Na2—Na1	103.07 (8)	N10—C28—C30	110.1 (3)
O4—Na2—Na1	40.20 (6)	N10—C28—C29	110.2 (3)
O1—Na2—Na1	40.51 (6)	C30—C28—C29	112.1 (3)
S5—Na2—Na1	109.57 (5)	N10—C28—H28	108.1
S4—Na2—Na1	133.22 (5)	C30—C28—H28	108.1
O3—Na2—H2A	157.7 (8)	C29—C28—H28	108.1
O4—Na2—H2A	71.7 (8)	C28—C29—H29A	109.5
O1—Na2—H2A	117.0 (8)	C28—C29—H29B	109.5
S5—Na2—H2A	65.9 (8)	H29A—C29—H29B	109.5
S4—Na2—H2A	70.2 (8)	C28—C29—H29C	109.5
Na1—Na2—H2A	96.3 (8)	H29A—C29—H29C	109.5
O6—Na3—O5	84.17 (10)	H29B—C29—H29C	109.5
O6—Na3—O5^i	119.84 (13)	C28—C30—H30A	109.5
O5—Na3—O5^i	82.91 (9)	C28—C30—H30B	109.5
O6—Na3—S7	119.05 (12)	H30A—C30—H30B	109.5
O5—Na3—S7	85.65 (7)	C28—C30—H30C	109.5
O5^i—Na3—S7	118.12 (8)	H30A—C30—H30C	109.5
O6—Na3—S8	88.49 (9)	H30B—C30—H30C	109.5
O5—Na3—S8	167.84 (8)	N11—C31—N12	107.2 (3)
O5^i—Na3—S8	92.42 (7)	N11—C31—S5	127.6 (2)
S7—Na3—S8	106.42 (5)	N12—C31—S5	125.2 (2)
O6—Na3—Na3^i	105.46 (10)	C33—C32—N11	108.5 (3)
O5—Na3—Na3^i	41.75 (6)	C33—C32—H32	125.7
O5^i—Na3—Na3^i	41.15 (6)	N11—C32—H32	125.7
S7—Na3—Na3^i	105.42 (6)	C32—C33—N12	107.0 (3)
S8—Na3—Na3^i	132.58 (6)	C32—C33—H33	126.5
O6—Na3—H3A	158.9 (8)	N12—C33—H33	126.5
O5—Na3—H3A	117.0 (9)	N12—C34—C35	110.7 (3)
O5^i—Na3—H3A	66.5 (8)	N12—C34—C36	110.1 (3)
S7—Na3—H3A	65.8 (8)	C35—C34—C36	112.2 (3)
S8—Na3—H3A	70.7 (8)	N12—C34—H34	107.9
Na3^i—Na3—H3A	91.9 (8)	C35—C34—H34	107.9
C1—S1—Na1	91.59 (11)	C36—C34—H34	107.9
C13—S2—Na1	106.66 (11)	C34—C35—H35A	109.5
C19—S4—Na2	107.25 (11)	C34—C35—H35B	109.5
C31—S5—Na2	98.09 (11)	H35A—C35—H35B	109.5
C41—S7—Na3	95.31 (11)	C34—C35—H35C	109.5
C47—S8—Na3	108.86 (11)	H35A—C35—H35C	109.5
C37—O1—Na1	113.4 (2)	H35B—C35—H35C	109.5
C37—O1—Na2	123.6 (2)	C34—C36—H36A	109.5
Na1—O1—Na2	98.79 (9)	C34—C36—H36B	109.5
C37—O1—H1H	104 (3)	H36A—C36—H36B	109.5
Na1—O1—H1H	109 (3)	C34—C36—H36C	109.5
Na2—O1—H1H	108 (3)	H36A—C36—H36C	109.5
C38—O2—Na1	127.2 (5)	H36B—C36—H36C	109.5
C38A—O2—Na1	132.2 (7)	O1—C37—H37A	109.5
C38—O2—H2H	101 (3)	O1—C37—H37B	109.5
C38A—O2—H2H	115 (3)	H37A—C37—H37B	109.5
Na1—O2—H2H	112 (3)	O1—C37—H37C	109.5
C39—O3—Na2	127.2 (3)	H37A—C37—H37C	109.5
C39—O3—H3H	112 (3)	H37B—C37—H37C	109.5
Na2—O3—H3H	120 (3)	O2—C38—H38A	109.5
C40—O4—Na2	115.4 (2)	O2—C38—H38B	109.5
C40—O4—Na1	123.1 (2)	O2—C38—H38C	109.5
Na2—O4—Na1	99.77 (9)	O3—C39—H39A	109.5
C40—O4—H4H	106 (2)	O3—C39—H39B	109.5
Na2—O4—H4H	104 (2)	H39A—C39—H39B	109.5
Na1—O4—H4H	107 (2)	O3—C39—H39C	109.5
C59—O5—Na3	123.6 (2)	H39A—C39—H39C	109.5
C59—O5—Na3^i	115.1 (2)	H39B—C39—H39C	109.5
Na3—O5—Na3^i	97.09 (9)	O4—C40—H40A	109.5
C59—O5—H5H	113 (3)	O4—C40—H40B	109.5
Na3—O5—H5H	102 (3)	H40A—C40—H40B	109.5
Na3^i—O5—H5H	102 (3)	O4—C40—H40C	109.5
C60—O6—Na3	130.3 (3)	H40A—C40—H40C	109.5
C60—O6—H6H	114 (4)	H40B—C40—H40C	109.5
Na3—O6—H6H	115 (4)	N13—C41—N14	107.3 (3)
C1—N1—C2	108.2 (3)	N13—C41—S7	127.1 (2)
C1—N1—B1	124.7 (3)	N14—C41—S7	125.6 (2)
C2—N1—B1	126.4 (3)	C43—C42—N13	108.6 (3)
C1—N2—C3	109.1 (3)	C43—C42—H42	125.7
C1—N2—C4	125.1 (3)	N13—C42—H42	125.7
C3—N2—C4	125.7 (3)	C42—C43—N14	106.6 (3)
C7—N3—C8	108.2 (3)	C42—C43—H43	126.7
C7—N3—B1	124.9 (3)	N14—C43—H43	126.7
C8—N3—B1	126.9 (3)	N14—C44—C45	110.4 (3)
C7—N4—C9	109.1 (3)	N14—C44—C46	109.9 (3)
C7—N4—C10	124.9 (3)	C45—C44—C46	112.0 (3)
C9—N4—C10	126.0 (3)	N14—C44—H44	108.1
C13—N5—C14	109.3 (3)	C45—C44—H44	108.1
C13—N5—B1	124.7 (3)	C46—C44—H44	108.1
C14—N5—B1	125.4 (3)	C44—C45—H45A	109.5
C13—N6—C15	109.9 (3)	C44—C45—H45B	109.5
C13—N6—C16	125.0 (3)	H45A—C45—H45B	109.5
C15—N6—C16	124.8 (3)	C44—C45—H45C	109.5
C19—N7—C20	108.4 (3)	H45A—C45—H45C	109.5
C19—N7—B2	124.5 (3)	H45B—C45—H45C	109.5
C20—N7—B2	126.6 (3)	C44—C46—H46A	109.5
C19—N8—C21	109.9 (3)	C44—C46—H46B	109.5
C19—N8—C22	124.8 (3)	H46A—C46—H46B	109.5
C21—N8—C22	125.1 (3)	C44—C46—H46C	109.5
C25—N9—C26	108.0 (3)	H46A—C46—H46C	109.5
C25—N9—B2	125.1 (3)	H46B—C46—H46C	109.5
C26—N9—B2	126.6 (3)	N16—C47—N15	107.2 (3)
C25—N10—C27	108.9 (3)	N16—C47—S8	125.5 (2)
C25—N10—C28	125.9 (3)	N15—C47—S8	127.3 (2)
C27—N10—C28	125.2 (3)	C49—C48—N15	108.6 (3)
C31—N11—C32	108.2 (3)	C49—C48—H48	125.7
C31—N11—B2	125.7 (3)	N15—C48—H48	125.7
C32—N11—B2	126.0 (3)	C48—C49—N16	106.6 (3)
C31—N12—C33	109.1 (3)	C48—C49—H49	126.7
C31—N12—C34	125.2 (3)	N16—C49—H49	126.7
C33—N12—C34	125.7 (3)	N16—C50—C52	110.4 (3)
C41—N13—C42	108.0 (3)	N16—C50—C51	111.3 (3)
C41—N13—B3	125.9 (3)	C52—C50—C51	110.9 (3)
C42—N13—B3	125.9 (3)	N16—C50—H50	108.0
C41—N14—C43	109.5 (3)	C52—C50—H50	108.0
C41—N14—C44	124.9 (3)	C51—C50—H50	108.0
C43—N14—C44	125.6 (3)	C50—C51—H51A	109.5
C47—N15—C48	108.3 (3)	C50—C51—H51B	109.5
C47—N15—B3	124.1 (3)	H51A—C51—H51B	109.5
C48—N15—B3	127.0 (3)	C50—C51—H51C	109.5
C47—N16—C49	109.4 (3)	H51A—C51—H51C	109.5
C47—N16—C50	125.4 (3)	H51B—C51—H51C	109.5
C49—N16—C50	124.9 (3)	C50—C52—H52A	109.5
C53—N17—C54	108.6 (3)	C50—C52—H52B	109.5
C53—N17—B3	125.7 (3)	H52A—C52—H52B	109.5
C54—N17—B3	125.6 (3)	C50—C52—H52C	109.5
C53—N18—C55	108.5 (3)	H52A—C52—H52C	109.5
C53—N18—C56	125.1 (9)	H52B—C52—H52C	109.5
C55—N18—C56	125.7 (9)	N17—C53—N18	107.1 (3)
C53—N18—C56A	120.7 (13)	N17—C53—S9	127.6 (3)
C55—N18—C56A	129.9 (13)	N18—C53—S9	125.3 (3)
N1—C1—N2	107.2 (3)	C55—C54—N17	107.3 (4)
N1—C1—S1	126.7 (2)	C55—C54—H54	126.3
N2—C1—S1	126.1 (2)	N17—C54—H54	126.3
C3—C2—N1	108.5 (3)	C54—C55—N18	108.4 (4)
C3—C2—H2	125.8	C54—C55—H55	125.8
N1—C2—H2	125.8	N18—C55—H55	125.8
C2—C3—N2	107.0 (3)	N18—C56—C57	107.2 (14)
C2—C3—H3	126.5	N18—C56—C58	108.4 (18)
N2—C3—H3	126.5	C57—C56—C58	106.8 (11)
N2—C4—C6	111.0 (3)	N18—C56—H56	111.4
N2—C4—C5	110.2 (3)	C57—C56—H56	111.4
C6—C4—C5	112.3 (4)	C58—C56—H56	111.4
N2—C4—H4	107.7	O5—C59—H59A	109.5
C6—C4—H4	107.7	O5—C59—H59B	109.5
C5—C4—H4	107.7	H59A—C59—H59B	109.5
C4—C5—H5A	109.5	O5—C59—H59C	109.5
C4—C5—H5B	109.5	H59A—C59—H59C	109.5
H5A—C5—H5B	109.5	H59B—C59—H59C	109.5
C4—C5—H5C	109.5	O6—C60—H60A	109.5
H5A—C5—H5C	109.5	O6—C60—H60B	109.5
H5B—C5—H5C	109.5	H60A—C60—H60B	109.5
C4—C6—H6A	109.5	O6—C60—H60C	109.5
C4—C6—H6B	109.5	H60A—C60—H60C	109.5
H6A—C6—H6B	109.5	H60B—C60—H60C	109.5
C4—C6—H6C	109.5	N1—B1—N3	110.5 (3)
H6A—C6—H6C	109.5	N1—B1—N5	109.3 (3)
H6B—C6—H6C	109.5	N3—B1—N5	108.4 (3)
N3—C7—N4	107.7 (3)	N1—B1—H1A	111 (2)
N3—C7—S3	128.2 (3)	N3—B1—H1A	110 (2)
N4—C7—S3	124.1 (3)	N5—B1—H1A	108.3 (19)
C9—C8—N3	108.5 (3)	N7—B2—N11	109.4 (3)
C9—C8—H8	125.7	N7—B2—N9	110.0 (2)
N3—C8—H8	125.7	N11—B2—N9	108.6 (2)
C8—C9—N4	106.5 (3)	N7—B2—H2A	110.5 (19)
C8—C9—H9	126.7	N11—B2—H2A	110.3 (19)
N4—C9—H9	126.7	N9—B2—H2A	108 (2)
N4—C10—C11	108.8 (4)	N13—B3—N17	109.4 (3)
N4—C10—C12	110.6 (4)	N13—B3—N15	109.1 (3)
C11—C10—C12	113.6 (4)	N17—B3—N15	108.9 (3)
N4—C10—H10	107.9	N13—B3—H3A	111.1 (19)
C11—C10—H10	107.9	N17—B3—H3A	109.7 (19)
C12—C10—H10	107.9	N15—B3—H3A	108.6 (19)
C10—C11—H11A	109.5	C56A—C58A—H58D	109.5
C10—C11—H11B	109.5	C56A—C58A—H58E	109.5
H11A—C11—H11B	109.5	H58D—C58A—H58E	109.5
C10—C11—H11C	109.5	C56A—C58A—H58F	109.5
H11A—C11—H11C	109.5	H58D—C58A—H58F	109.5
H11B—C11—H11C	109.5	H58E—C58A—H58F	109.5
C10—C12—H12A	109.5	N18—C56A—C57A	116 (3)
C10—C12—H12B	109.5	N18—C56A—C58A	111 (2)
H12A—C12—H12B	109.5	C57A—C56A—C58A	111 (2)
C10—C12—H12C	109.5	N18—C56A—H56A	106.2
H12A—C12—H12C	109.5	C57A—C56A—H56A	106.2
H12B—C12—H12C	109.5	C58A—C56A—H56A	106.2
N5—C13—N6	106.4 (3)	C56A—C57A—H57D	109.5
N5—C13—S2	127.5 (2)	C56A—C57A—H57E	109.5
N6—C13—S2	126.1 (3)	H57D—C57A—H57E	109.5
C15—C14—N5	107.4 (3)	C56A—C57A—H57F	109.5
C15—C14—H14	126.3	H57D—C57A—H57F	109.5
N5—C14—H14	126.3	H57E—C57A—H57F	109.5
C14—C15—N6	107.0 (3)	O2—C38A—H38D	109.5
C14—C15—H15	126.5	O2—C38A—H38E	109.5
N6—C15—H15	126.5	H38D—C38A—H38E	109.5
N6—C16—C18	109.3 (3)	O2—C38A—H38F	109.5
N6—C16—C17	111.1 (3)	H38D—C38A—H38F	109.5
C18—C16—C17	111.2 (4)	H38E—C38A—H38F	109.5
N6—C16—H16	108.4	C2S—O1S—C3S	111.6 (8)
C18—C16—H16	108.4	O1S—C2S—C1S	109.3 (7)
C17—C16—H16	108.4	O1S—C2S—H2S1	109.8
C16—C17—H17A	109.5	C1S—C2S—H2S1	109.8
C16—C17—H17B	109.5	O1S—C2S—H2S2	109.8
H17A—C17—H17B	109.5	C1S—C2S—H2S2	109.8
C16—C17—H17C	109.5	H2S1—C2S—H2S2	108.3
H17A—C17—H17C	109.5	O1S—C3S—C4S	112.4 (9)
H17B—C17—H17C	109.5	O1S—C3S—H3S1	109.1
C16—C18—H18A	109.5	C4S—C3S—H3S1	109.1
C16—C18—H18B	109.5	O1S—C3S—H3S2	109.1
H18A—C18—H18B	109.5	C4S—C3S—H3S2	109.1
C16—C18—H18C	109.5	H3S1—C3S—H3S2	107.9
H18A—C18—H18C	109.5	O2S—C5S—H5S1	109.5
H18B—C18—H18C	109.5	O2S—C5S—H5S2	109.5
N8—C19—N7	106.7 (3)	H5S1—C5S—H5S2	109.5
N8—C19—S4	126.4 (2)	O2S—C5S—H5S3	109.5
N7—C19—S4	126.9 (2)	H5S1—C5S—H5S3	109.5
C21—C20—N7	108.6 (3)	H5S2—C5S—H5S3	109.5
C21—C20—H20	125.7	C5S—O2S—H2S	109.5
O2—Na1—Na2—O3	175.81 (11)	N5—C14—C15—N6	0.1 (4)
O4—Na1—Na2—O3	−117.27 (12)	C13—N6—C15—C14	−0.1 (4)
O1—Na1—Na2—O3	66.06 (12)	C16—N6—C15—C14	−174.7 (3)
S1—Na1—Na2—O3	−49.20 (9)	C13—N6—C16—C18	−89.9 (5)
S2—Na1—Na2—O3	83.67 (10)	C15—N6—C16—C18	83.9 (5)
O2—Na1—Na2—O4	−66.92 (12)	C13—N6—C16—C17	147.0 (3)
O1—Na1—Na2—O4	−176.67 (13)	C15—N6—C16—C17	−39.2 (5)
S1—Na1—Na2—O4	68.07 (9)	C21—N8—C19—N7	−0.2 (3)
S2—Na1—Na2—O4	−159.06 (11)	C22—N8—C19—N7	−175.8 (3)
O2—Na1—Na2—O1	109.75 (12)	C21—N8—C19—S4	−178.3 (2)
O4—Na1—Na2—O1	176.67 (13)	C22—N8—C19—S4	6.1 (4)
S1—Na1—Na2—O1	−115.26 (10)	C20—N7—C19—N8	0.0 (3)
S2—Na1—Na2—O1	17.61 (10)	B2—N7—C19—N8	172.2 (3)
O2—Na1—Na2—S5	51.43 (10)	C20—N7—C19—S4	178.1 (2)
O4—Na1—Na2—S5	118.35 (10)	B2—N7—C19—S4	−9.7 (4)
O1—Na1—Na2—S5	−58.32 (9)	Na2—S4—C19—N8	−143.8 (2)
S1—Na1—Na2—S5	−173.58 (4)	Na2—S4—C19—N7	38.5 (3)
S2—Na1—Na2—S5	−40.71 (8)	C19—N7—C20—C21	0.1 (4)
O2—Na1—Na2—S4	−83.91 (11)	B2—N7—C20—C21	−171.8 (3)
O4—Na1—Na2—S4	−16.99 (10)	N7—C20—C21—N8	−0.2 (4)
O1—Na1—Na2—S4	166.34 (12)	C19—N8—C21—C20	0.2 (4)
S1—Na1—Na2—S4	51.08 (8)	C22—N8—C21—C20	175.9 (3)
S2—Na1—Na2—S4	−176.05 (6)	C19—N8—C22—C23	85.6 (4)
O2—Na1—S1—C1	−96.91 (15)	C21—N8—C22—C23	−89.4 (4)
O4—Na1—S1—C1	−177.94 (13)	C19—N8—C22—C24	−150.9 (3)
O1—Na1—S1—C1	103.10 (13)	C21—N8—C22—C24	34.1 (4)
S2—Na1—S1—C1	0.12 (12)	C26—N9—C25—N10	−0.1 (4)
Na2—Na1—S1—C1	145.42 (12)	B2—N9—C25—N10	174.2 (3)
O2—Na1—S2—C13	−157.47 (14)	C26—N9—C25—S6	177.5 (3)
O4—Na1—S2—C13	−112.7 (3)	B2—N9—C25—S6	−8.3 (4)
O1—Na1—S2—C13	−47.20 (13)	C27—N10—C25—N9	−0.2 (4)
S1—Na1—S2—C13	74.12 (12)	C28—N10—C25—N9	179.2 (3)
Na2—Na1—S2—C13	−58.59 (13)	C27—N10—C25—S6	−177.9 (3)
O3—Na2—S4—C19	164.89 (13)	C28—N10—C25—S6	1.6 (5)
O4—Na2—S4—C19	47.49 (13)	C25—N9—C26—C27	0.4 (4)
O1—Na2—S4—C19	109.9 (4)	B2—N9—C26—C27	−173.8 (3)
S5—Na2—S4—C19	−78.32 (12)	N9—C26—C27—N10	−0.5 (4)
Na1—Na2—S4—C19	58.39 (13)	C25—N10—C27—C26	0.5 (4)
O3—Na2—S5—C31	105.38 (14)	C28—N10—C27—C26	−179.0 (3)
O4—Na2—S5—C31	−95.69 (14)	C25—N10—C28—C30	−112.9 (4)
O1—Na2—S5—C31	−171.97 (13)	C27—N10—C28—C30	66.4 (5)
S4—Na2—S5—C31	9.65 (12)	C25—N10—C28—C29	122.9 (4)
Na1—Na2—S5—C31	−138.32 (12)	C27—N10—C28—C29	−57.7 (5)
O6—Na3—S7—C41	−102.25 (15)	C32—N11—C31—N12	1.1 (4)
O5—Na3—S7—C41	176.89 (12)	B2—N11—C31—N12	179.4 (3)
O5^i—Na3—S7—C41	97.32 (13)	C32—N11—C31—S5	−178.7 (3)
S8—Na3—S7—C41	−4.65 (12)	B2—N11—C31—S5	−0.4 (5)
Na3^i—Na3—S7—C41	139.74 (12)	C33—N12—C31—N11	−0.9 (4)
O6—Na3—S8—C47	−164.76 (16)	C34—N12—C31—N11	177.4 (3)
O5—Na3—S8—C47	−112.0 (4)	C33—N12—C31—S5	178.9 (3)
O5^i—Na3—S8—C47	−44.95 (14)	C34—N12—C31—S5	−2.8 (5)
S7—Na3—S8—C47	75.33 (13)	Na2—S5—C31—N11	47.4 (3)
Na3^i—Na3—S8—C47	−55.01 (15)	Na2—S5—C31—N12	−132.3 (3)
O2—Na1—O1—C37	51.2 (2)	C31—N11—C32—C33	−0.9 (4)
O4—Na1—O1—C37	130.5 (2)	B2—N11—C32—C33	−179.2 (3)
S1—Na1—O1—C37	−145.5 (2)	N11—C32—C33—N12	0.4 (4)
S2—Na1—O1—C37	−34.4 (2)	C31—N12—C33—C32	0.3 (4)
Na2—Na1—O1—C37	132.6 (2)	C34—N12—C33—C32	−178.0 (3)
O2—Na1—O1—Na2	−81.47 (11)	C31—N12—C34—C35	116.2 (4)
O4—Na1—O1—Na2	−2.17 (9)	C33—N12—C34—C35	−65.8 (5)
S1—Na1—O1—Na2	81.84 (9)	C31—N12—C34—C36	−119.1 (4)
S2—Na1—O1—Na2	−167.00 (7)	C33—N12—C34—C36	58.9 (5)
O3—Na2—O1—C37	117.5 (3)	C42—N13—C41—N14	−0.4 (3)
O4—Na2—O1—C37	−123.7 (3)	B3—N13—C41—N14	−175.7 (3)
S5—Na2—O1—C37	0.7 (3)	C42—N13—C41—S7	179.6 (2)
S4—Na2—O1—C37	172.7 (4)	B3—N13—C41—S7	4.3 (5)
Na1—Na2—O1—C37	−125.8 (3)	C43—N14—C41—N13	0.5 (3)
O3—Na2—O1—Na1	−116.68 (11)	C44—N14—C41—N13	179.2 (3)
O4—Na2—O1—Na1	2.18 (9)	C43—N14—C41—S7	−179.5 (3)
S5—Na2—O1—Na1	126.52 (8)	C44—N14—C41—S7	−0.9 (4)
S4—Na2—O1—Na1	−61.5 (4)	Na3—S7—C41—N13	−54.3 (3)
O4—Na1—O2—C38	−119.1 (6)	Na3—S7—C41—N14	125.8 (3)
O1—Na1—O2—C38	−41.6 (6)	C41—N13—C42—C43	0.2 (4)
S1—Na1—O2—C38	157.0 (6)	B3—N13—C42—C43	175.4 (3)
S2—Na1—O2—C38	49.3 (6)	N13—C42—C43—N14	0.1 (4)
Na2—Na1—O2—C38	−82.5 (6)	C41—N14—C43—C42	−0.4 (4)
O4—Na1—O2—C38A	−163.8 (10)	C44—N14—C43—C42	−179.0 (3)
O1—Na1—O2—C38A	−86.3 (10)	C41—N14—C44—C45	−101.3 (4)
S1—Na1—O2—C38A	112.4 (10)	C43—N14—C44—C45	77.2 (4)
S2—Na1—O2—C38A	4.7 (10)	C41—N14—C44—C46	134.7 (3)
Na2—Na1—O2—C38A	−127.2 (10)	C43—N14—C44—C46	−46.9 (4)
O4—Na2—O3—C39	129.3 (3)	C49—N16—C47—N15	−0.3 (4)
O1—Na2—O3—C39	−153.8 (3)	C50—N16—C47—N15	173.1 (3)
S5—Na2—O3—C39	−70.5 (3)	C49—N16—C47—S8	178.6 (2)
S4—Na2—O3—C39	35.4 (3)	C50—N16—C47—S8	−8.0 (5)
Na1—Na2—O3—C39	169.6 (3)	C48—N15—C47—N16	0.1 (4)
O3—Na2—O4—C40	−56.7 (2)	B3—N15—C47—N16	−172.5 (3)
O1—Na2—O4—C40	−136.2 (2)	C48—N15—C47—S8	−178.8 (2)
S5—Na2—O4—C40	144.6 (2)	B3—N15—C47—S8	8.6 (5)
S4—Na2—O4—C40	33.6 (2)	Na3—S8—C47—N16	143.8 (3)
Na1—Na2—O4—C40	−134.1 (2)	Na3—S8—C47—N15	−37.5 (3)
O3—Na2—O4—Na1	77.31 (12)	C47—N15—C48—C49	0.2 (4)
O1—Na2—O4—Na1	−2.19 (9)	B3—N15—C48—C49	172.5 (3)
S5—Na2—O4—Na1	−81.39 (10)	N15—C48—C49—N16	−0.4 (4)
S4—Na2—O4—Na1	167.67 (7)	C47—N16—C49—C48	0.4 (4)
O2—Na1—O4—C40	−116.6 (3)	C50—N16—C49—C48	−173.0 (3)
O1—Na1—O4—C40	131.3 (3)	C47—N16—C50—C52	−91.7 (4)
S1—Na1—O4—C40	11.9 (2)	C49—N16—C50—C52	80.6 (4)
S2—Na1—O4—C40	−161.5 (3)	C47—N16—C50—C51	144.6 (3)
Na2—Na1—O4—C40	129.1 (3)	C49—N16—C50—C51	−43.0 (4)
O2—Na1—O4—Na2	114.22 (12)	C54—N17—C53—N18	−1.1 (4)
O1—Na1—O4—Na2	2.20 (9)	B3—N17—C53—N18	179.2 (3)
S1—Na1—O4—Na2	−117.22 (8)	C54—N17—C53—S9	178.3 (3)
S2—Na1—O4—Na2	69.3 (3)	B3—N17—C53—S9	−1.4 (5)
O6—Na3—O5—C59	−112.3 (3)	C55—N18—C53—N17	1.0 (4)
O5^i—Na3—O5—C59	126.5 (3)	C56—N18—C53—N17	−169.9 (7)
S7—Na3—O5—C59	7.5 (3)	C56A—N18—C53—N17	−169.2 (8)
S8—Na3—O5—C59	−165.5 (4)	C55—N18—C53—S9	−178.5 (3)
Na3^i—Na3—O5—C59	126.5 (3)	C56—N18—C53—S9	10.6 (8)
O6—Na3—O5—Na3^i	121.12 (13)	C56A—N18—C53—S9	11.3 (9)
O5^i—Na3—O5—Na3^i	0.0	C53—N17—C54—C55	0.8 (4)
S7—Na3—O5—Na3^i	−119.06 (8)	B3—N17—C54—C55	−179.4 (3)
S8—Na3—O5—Na3^i	67.9 (4)	N17—C54—C55—N18	−0.2 (5)
O5—Na3—O6—C60	−174.4 (6)	C53—N18—C55—C54	−0.5 (5)
O5^i—Na3—O6—C60	−96.0 (6)	C56—N18—C55—C54	170.4 (7)
S7—Na3—O6—C60	103.9 (6)	C56A—N18—C55—C54	168.6 (10)
S8—Na3—O6—C60	−4.1 (6)	C53—N18—C56—C57	92.0 (14)
Na3^i—Na3—O6—C60	−138.1 (6)	C55—N18—C56—C57	−77.4 (14)
C2—N1—C1—N2	−1.2 (4)	C56A—N18—C56—C57	84 (13)
B1—N1—C1—N2	−172.0 (3)	C53—N18—C56—C58	−153.1 (9)
C2—N1—C1—S1	179.2 (3)	C55—N18—C56—C58	37.5 (13)
B1—N1—C1—S1	8.5 (5)	C56A—N18—C56—C58	−161 (14)
C3—N2—C1—N1	0.9 (4)	C1—N1—B1—N3	−96.2 (4)
C4—N2—C1—N1	179.4 (3)	C2—N1—B1—N3	94.7 (4)
C3—N2—C1—S1	−179.6 (3)	C1—N1—B1—N5	144.5 (3)
C4—N2—C1—S1	−1.1 (5)	C2—N1—B1—N5	−24.6 (4)
Na1—S1—C1—N1	−59.5 (3)	C7—N3—B1—N1	163.3 (3)
Na1—S1—C1—N2	121.1 (3)	C8—N3—B1—N1	−17.9 (4)
C1—N1—C2—C3	1.1 (4)	C7—N3—B1—N5	−76.9 (4)
B1—N1—C2—C3	171.7 (3)	C8—N3—B1—N5	101.9 (4)
N1—C2—C3—N2	−0.6 (4)	C13—N5—B1—N1	−72.3 (4)
C1—N2—C3—C2	−0.2 (4)	C14—N5—B1—N1	117.9 (3)
C4—N2—C3—C2	−178.7 (4)	C13—N5—B1—N3	167.2 (3)
C1—N2—C4—C6	−121.4 (4)	C14—N5—B1—N3	−2.6 (4)
C3—N2—C4—C6	56.9 (5)	C19—N7—B2—N11	76.2 (4)
C1—N2—C4—C5	113.6 (4)	C20—N7—B2—N11	−113.0 (3)
C3—N2—C4—C5	−68.1 (5)	C19—N7—B2—N9	−164.6 (3)
C8—N3—C7—N4	−0.7 (4)	C20—N7—B2—N9	6.2 (4)
B1—N3—C7—N4	178.3 (3)	C31—N11—B2—N7	−144.4 (3)
C8—N3—C7—S3	−177.2 (3)	C32—N11—B2—N7	33.6 (4)
B1—N3—C7—S3	1.8 (5)	C31—N11—B2—N9	95.5 (3)
C9—N4—C7—N3	0.9 (4)	C32—N11—B2—N9	−86.4 (4)
C10—N4—C7—N3	177.8 (4)	C25—N9—B2—N7	77.1 (4)
C9—N4—C7—S3	177.5 (3)	C26—N9—B2—N7	−109.7 (3)
C10—N4—C7—S3	−5.5 (5)	C25—N9—B2—N11	−163.2 (3)
C7—N3—C8—C9	0.3 (4)	C26—N9—B2—N11	9.9 (4)
B1—N3—C8—C9	−178.7 (3)	C41—N13—B3—N17	−98.1 (3)
N3—C8—C9—N4	0.3 (4)	C42—N13—B3—N17	87.5 (4)
C7—N4—C9—C8	−0.7 (4)	C41—N13—B3—N15	142.9 (3)
C10—N4—C9—C8	−177.6 (4)	C42—N13—B3—N15	−31.5 (4)
C7—N4—C10—C11	−99.8 (5)	C53—N17—B3—N13	169.6 (3)
C9—N4—C10—C11	76.6 (5)	C54—N17—B3—N13	−10.0 (4)
C7—N4—C10—C12	134.9 (4)	C53—N17—B3—N15	−71.2 (4)
C9—N4—C10—C12	−48.7 (6)	C54—N17—B3—N15	109.1 (4)
C14—N5—C13—N6	0.1 (4)	C47—N15—B3—N13	−73.8 (4)
B1—N5—C13—N6	−171.2 (3)	C48—N15—B3—N13	115.0 (3)
C14—N5—C13—S2	−179.0 (3)	C47—N15—B3—N17	166.9 (3)
B1—N5—C13—S2	9.7 (5)	C48—N15—B3—N17	−4.3 (4)
C15—N6—C13—N5	0.0 (4)	C53—N18—C56A—C57A	132.4 (19)
C16—N6—C13—N5	174.7 (3)	C55—N18—C56A—C57A	−36 (2)
C15—N6—C13—S2	179.1 (2)	C56—N18—C56A—C57A	−55 (13)
C16—N6—C13—S2	−6.2 (5)	C53—N18—C56A—C58A	−100 (2)
Na1—S2—C13—N5	−38.6 (3)	C55—N18—C56A—C58A	92.0 (19)
Na1—S2—C13—N6	142.5 (3)	C56—N18—C56A—C58A	73 (13)
C13—N5—C14—C15	−0.1 (4)	C3S—O1S—C2S—C1S	179.7 (8)
B1—N5—C14—C15	171.1 (3)	C2S—O1S—C3S—C4S	−177.4 (9)

Symmetry code: (i) −x, −y+1, −z+1.

Poly[[µ-hydrotris(3-methyl-2-sulfanylidene-2,3-dihydro-1H-1,3-imidazol-1-yl)borato]sodium(I)] (cotmbm)

Crystal data

[Na(C12H16BN6S3)]	Z = 2
Mr = 374.29	F(000) = 388
Triclinic, P1	Dx = 1.453 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.9707 (3) Å	Cell parameters from 6328 reflections
b = 10.0754 (4) Å	θ = 3.0–29.3°
c = 11.4672 (5) Å	µ = 0.46 mm^−1
α = 79.923 (4)°	T = 123 K
β = 82.774 (4)°	Prism, colourless
γ = 71.167 (4)°	0.15 × 0.10 × 0.10 mm
V = 855.78 (6) Å^3

Data collection

Oxford Xcalibur E diffractometer	3736 independent reflections
Radiation source: fine-focus sealed tube	2756 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.067
ω scans	θmax = 27.0°, θmin = 3.0°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2010)	h = −10→10
Tmin = 0.845, Tmax = 1.000	k = −12→12
14198 measured reflections	l = −14→14

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.049	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.113	H atoms treated by a mixture of independent and constrained refinement
S = 1.01	w = 1/[σ^2(Fo^2) + (0.0467P)^2] where P = (Fo^2 + 2Fc^2)/3
3736 reflections	(Δ/σ)max < 0.001
214 parameters	Δρmax = 0.41 e Å^−3
0 restraints	Δρmin = −0.30 e Å^−3

Special details

Experimental. Absorption correction: CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010, 11:50:40). Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'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 > 2σ(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
Na1	0.19375 (15)	0.54764 (11)	0.54688 (10)	0.0284 (3)
S1	−0.08761 (9)	0.24782 (7)	0.29559 (7)	0.02175 (18)
S2	0.50256 (9)	0.30101 (7)	0.51742 (6)	0.01947 (18)
S3	−0.02588 (9)	0.67281 (7)	0.32821 (6)	0.02128 (18)
N1	0.1768 (3)	0.3529 (2)	0.17788 (19)	0.0152 (5)
N2	0.0248 (3)	0.2897 (2)	0.0639 (2)	0.0211 (5)
N3	0.4313 (3)	0.2395 (2)	0.30694 (19)	0.0138 (5)
N4	0.6375 (3)	0.0709 (2)	0.40183 (19)	0.0152 (5)
N5	0.3097 (3)	0.5066 (2)	0.26103 (19)	0.0146 (5)
N6	0.2782 (3)	0.7330 (2)	0.2349 (2)	0.0191 (5)
C1	0.2420 (3)	0.3785 (3)	0.0608 (2)	0.0203 (6)
H1	0.3371	0.4166	0.0347	0.024*
C2	0.1481 (4)	0.3403 (3)	−0.0091 (3)	0.0254 (7)
H2	0.1637	0.3469	−0.0932	0.030*
C3	0.0410 (3)	0.2981 (3)	0.1787 (2)	0.0175 (6)
C4	−0.1050 (4)	0.2367 (3)	0.0249 (3)	0.0330 (8)
H4A	−0.1353	0.1677	0.0885	0.050*
H4B	−0.0548	0.1910	−0.0458	0.050*
H4C	−0.2123	0.3157	0.0058	0.050*
C5	0.4960 (3)	0.1280 (3)	0.2407 (2)	0.0167 (6)
H5	0.4565	0.1252	0.1667	0.020*
C6	0.6231 (3)	0.0252 (3)	0.2985 (2)	0.0179 (6)
H6	0.6906	−0.0627	0.2730	0.022*
C7	0.5220 (3)	0.2028 (3)	0.4064 (2)	0.0150 (5)
C8	0.7620 (3)	−0.0075 (3)	0.4912 (2)	0.0207 (6)
H8A	0.8442	0.0451	0.4966	0.031*
H8B	0.8293	−0.1007	0.4687	0.031*
H8C	0.6962	−0.0197	0.5684	0.031*
C9	0.4721 (3)	0.5253 (3)	0.2178 (2)	0.0194 (6)
H9	0.5791	0.4521	0.2025	0.023*
C10	0.4521 (4)	0.6646 (3)	0.2011 (2)	0.0220 (6)
H10	0.5415	0.7079	0.1714	0.026*
C11	0.1908 (3)	0.6359 (3)	0.2725 (2)	0.0166 (6)
C12	0.2022 (4)	0.8858 (3)	0.2344 (3)	0.0288 (7)
H12A	0.1813	0.9327	0.1528	0.043*
H12B	0.2848	0.9213	0.2668	0.043*
H12C	0.0892	0.9060	0.2833	0.043*
B1	0.2606 (4)	0.3671 (3)	0.2881 (3)	0.0154 (6)
H1A	0.163 (3)	0.375 (3)	0.370 (2)	0.018*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Na1	0.0319 (6)	0.0263 (6)	0.0247 (7)	−0.0055 (5)	−0.0014 (5)	−0.0050 (5)
S1	0.0204 (4)	0.0263 (4)	0.0220 (4)	−0.0138 (3)	0.0013 (3)	−0.0015 (3)
S2	0.0210 (4)	0.0203 (4)	0.0183 (4)	−0.0054 (3)	−0.0035 (3)	−0.0063 (3)
S3	0.0188 (4)	0.0184 (4)	0.0234 (4)	−0.0016 (3)	0.0003 (3)	−0.0037 (3)
N1	0.0124 (10)	0.0176 (11)	0.0156 (12)	−0.0057 (9)	−0.0006 (9)	−0.0006 (10)
N2	0.0204 (12)	0.0297 (13)	0.0175 (13)	−0.0121 (10)	−0.0048 (10)	−0.0037 (11)
N3	0.0135 (10)	0.0134 (11)	0.0152 (12)	−0.0051 (9)	−0.0019 (9)	−0.0014 (9)
N4	0.0143 (11)	0.0142 (11)	0.0183 (13)	−0.0059 (9)	−0.0016 (9)	−0.0020 (9)
N5	0.0131 (10)	0.0141 (11)	0.0166 (12)	−0.0050 (9)	−0.0007 (9)	−0.0012 (9)
N6	0.0252 (12)	0.0167 (12)	0.0193 (13)	−0.0097 (10)	−0.0067 (10)	−0.0035 (10)
C1	0.0191 (14)	0.0253 (15)	0.0158 (15)	−0.0096 (12)	0.0014 (11)	0.0022 (12)
C2	0.0244 (15)	0.0362 (17)	0.0151 (15)	−0.0091 (13)	−0.0013 (12)	−0.0028 (13)
C3	0.0164 (13)	0.0143 (13)	0.0211 (16)	−0.0040 (11)	−0.0047 (11)	0.0003 (11)
C4	0.0352 (18)	0.0420 (19)	0.0313 (19)	−0.0202 (15)	−0.0141 (14)	−0.0057 (15)
C5	0.0193 (13)	0.0170 (13)	0.0172 (15)	−0.0073 (11)	−0.0031 (11)	−0.0066 (11)
C6	0.0185 (13)	0.0182 (14)	0.0197 (15)	−0.0085 (11)	0.0009 (11)	−0.0059 (12)
C7	0.0148 (13)	0.0152 (13)	0.0157 (14)	−0.0082 (11)	0.0015 (10)	0.0004 (11)
C8	0.0182 (14)	0.0201 (14)	0.0229 (16)	−0.0042 (12)	−0.0047 (11)	−0.0017 (12)
C9	0.0159 (13)	0.0224 (14)	0.0202 (16)	−0.0077 (11)	0.0026 (11)	−0.0032 (12)
C10	0.0215 (14)	0.0262 (15)	0.0209 (16)	−0.0124 (12)	−0.0011 (12)	−0.0009 (13)
C11	0.0233 (14)	0.0168 (14)	0.0113 (14)	−0.0066 (11)	−0.0052 (11)	−0.0027 (11)
C12	0.0460 (19)	0.0133 (14)	0.0297 (18)	−0.0096 (13)	−0.0108 (14)	−0.0031 (13)
B1	0.0156 (14)	0.0141 (15)	0.0163 (17)	−0.0058 (12)	0.0010 (12)	−0.0009 (13)

Geometric parameters (Å, º)

Na1—S1^i	2.8318 (13)	N5—C11	1.358 (3)
Na1—S2	2.9126 (12)	N5—C9	1.386 (3)
Na1—S3^i	3.0164 (13)	N5—B1	1.548 (3)
Na1—S3	3.0846 (14)	N6—C11	1.358 (3)
Na1—C11	3.117 (3)	N6—C10	1.374 (3)
Na1—S2^ii	3.2045 (13)	N6—C12	1.460 (3)
Na1—Na1^i	3.838 (2)	C1—C2	1.340 (4)
S1—C3	1.690 (3)	C1—H1	0.9500
S1—Na1^i	2.8318 (13)	C2—H2	0.9500
S2—C7	1.708 (3)	C4—H4A	0.9800
S2—Na1^ii	3.2045 (13)	C4—H4B	0.9800
S3—C11	1.709 (3)	C4—H4C	0.9800
S3—Na1^i	3.0164 (13)	C5—C6	1.338 (4)
N1—C3	1.363 (3)	C5—H5	0.9500
N1—C1	1.389 (3)	C6—H6	0.9500
N1—B1	1.550 (4)	C8—H8A	0.9800
N2—C3	1.358 (3)	C8—H8B	0.9800
N2—C2	1.377 (3)	C8—H8C	0.9800
N2—C4	1.453 (3)	C9—C10	1.342 (4)
N3—C7	1.359 (3)	C9—H9	0.9500
N3—C5	1.390 (3)	C10—H10	0.9500
N3—B1	1.548 (3)	C12—H12A	0.9800
N4—C7	1.356 (3)	C12—H12B	0.9800
N4—C6	1.374 (3)	C12—H12C	0.9800
N4—C8	1.458 (3)	B1—H1A	1.13 (2)
S1^i—Na1—S2	134.78 (5)	C1—C2—H2	126.5
S1^i—Na1—S3^i	102.05 (4)	N2—C2—H2	126.5
S2—Na1—S3^i	83.08 (3)	N2—C3—N1	106.7 (2)
S1^i—Na1—S3	107.28 (4)	N2—C3—S1	124.37 (19)
S2—Na1—S3	115.56 (4)	N1—C3—S1	128.9 (2)
S3^i—Na1—S3	102.05 (4)	N2—C4—H4A	109.5
S1^i—Na1—C11	121.51 (6)	N2—C4—H4B	109.5
S2—Na1—C11	90.86 (6)	H4A—C4—H4B	109.5
S3^i—Na1—C11	121.03 (6)	N2—C4—H4C	109.5
S3—Na1—C11	31.99 (5)	H4A—C4—H4C	109.5
S1^i—Na1—S2^ii	78.55 (3)	H4B—C4—H4C	109.5
S2—Na1—S2^ii	80.21 (3)	C6—C5—N3	108.7 (2)
S3^i—Na1—S2^ii	156.25 (4)	C6—C5—H5	125.6
S3—Na1—S2^ii	100.34 (4)	N3—C5—H5	125.6
C11—Na1—S2^ii	76.14 (5)	C5—C6—N4	106.9 (2)
S1^i—Na1—Na1^i	113.76 (5)	C5—C6—H6	126.5
S2—Na1—Na1^i	104.59 (4)	N4—C6—H6	126.5
S3^i—Na1—Na1^i	51.82 (3)	N4—C7—N3	107.1 (2)
S3—Na1—Na1^i	50.23 (3)	N4—C7—S2	124.8 (2)
C11—Na1—Na1^i	73.95 (6)	N3—C7—S2	128.06 (19)
S2^ii—Na1—Na1^i	149.74 (6)	N4—C8—H8A	109.5
C3—S1—Na1^i	110.16 (9)	N4—C8—H8B	109.5
C7—S2—Na1	121.13 (9)	H8A—C8—H8B	109.5
C7—S2—Na1^ii	105.98 (9)	N4—C8—H8C	109.5
Na1—S2—Na1^ii	99.79 (3)	H8A—C8—H8C	109.5
C11—S3—Na1^i	124.30 (9)	H8B—C8—H8C	109.5
C11—S3—Na1	75.06 (9)	C10—C9—N5	108.1 (2)
Na1^i—S3—Na1	77.95 (4)	C10—C9—H9	125.9
C3—N1—C1	108.0 (2)	N5—C9—H9	125.9
C3—N1—B1	126.4 (2)	C9—C10—N6	107.3 (2)
C1—N1—B1	125.2 (2)	C9—C10—H10	126.3
C3—N2—C2	109.7 (2)	N6—C10—H10	126.3
C3—N2—C4	124.8 (2)	N5—C11—N6	107.0 (2)
C2—N2—C4	125.5 (2)	N5—C11—S3	127.5 (2)
C7—N3—C5	107.6 (2)	N6—C11—S3	125.44 (19)
C7—N3—B1	124.4 (2)	N5—C11—Na1	87.78 (15)
C5—N3—B1	126.7 (2)	N6—C11—Na1	111.07 (16)
C7—N4—C6	109.6 (2)	S3—C11—Na1	72.95 (9)
C7—N4—C8	124.9 (2)	N6—C12—H12A	109.5
C6—N4—C8	125.5 (2)	N6—C12—H12B	109.5
C11—N5—C9	108.2 (2)	H12A—C12—H12B	109.5
C11—N5—B1	123.5 (2)	N6—C12—H12C	109.5
C9—N5—B1	128.2 (2)	H12A—C12—H12C	109.5
C11—N6—C10	109.3 (2)	H12B—C12—H12C	109.5
C11—N6—C12	125.6 (2)	N3—B1—N5	109.7 (2)
C10—N6—C12	125.0 (2)	N3—B1—N1	107.9 (2)
C2—C1—N1	108.5 (2)	N5—B1—N1	107.7 (2)
C2—C1—H1	125.8	N3—B1—H1A	112.3 (13)
N1—C1—H1	125.8	N5—B1—H1A	107.3 (12)
C1—C2—N2	107.0 (2)	N1—B1—H1A	111.8 (13)
S1^i—Na1—S2—C7	−178.45 (11)	Na1^ii—S2—C7—N3	−95.3 (2)
S3^i—Na1—S2—C7	81.43 (10)	C11—N5—C9—C10	−1.0 (3)
S3—Na1—S2—C7	−18.65 (11)	B1—N5—C9—C10	176.4 (3)
C11—Na1—S2—C7	−39.74 (11)	N5—C9—C10—N6	0.6 (3)
S2^ii—Na1—S2—C7	−115.51 (11)	C11—N6—C10—C9	0.0 (3)
Na1^i—Na1—S2—C7	33.89 (12)	C12—N6—C10—C9	177.9 (2)
S1^i—Na1—S2—Na1^ii	−62.93 (6)	C9—N5—C11—N6	1.0 (3)
S3^i—Na1—S2—Na1^ii	−163.06 (4)	B1—N5—C11—N6	−176.6 (2)
S3—Na1—S2—Na1^ii	96.86 (5)	C9—N5—C11—S3	−176.8 (2)
C11—Na1—S2—Na1^ii	75.77 (5)	B1—N5—C11—S3	5.6 (4)
S2^ii—Na1—S2—Na1^ii	0.0	C9—N5—C11—Na1	−110.41 (18)
Na1^i—Na1—S2—Na1^ii	149.40 (6)	B1—N5—C11—Na1	72.0 (2)
S1^i—Na1—S3—C11	122.35 (9)	C10—N6—C11—N5	−0.6 (3)
S2—Na1—S3—C11	−42.77 (9)	C12—N6—C11—N5	−178.5 (2)
S3^i—Na1—S3—C11	−130.79 (9)	C10—N6—C11—S3	177.26 (19)
S2^ii—Na1—S3—C11	41.24 (9)	C12—N6—C11—S3	−0.7 (4)
Na1^i—Na1—S3—C11	−130.79 (9)	C10—N6—C11—Na1	93.7 (2)
S1^i—Na1—S3—Na1^i	−106.86 (5)	C12—N6—C11—Na1	−84.3 (3)
S2—Na1—S3—Na1^i	88.02 (4)	Na1^i—S3—C11—N5	9.7 (3)
S3^i—Na1—S3—Na1^i	0.0	Na1—S3—C11—N5	73.3 (2)
C11—Na1—S3—Na1^i	130.79 (9)	Na1^i—S3—C11—N6	−167.75 (19)
S2^ii—Na1—S3—Na1^i	172.03 (5)	Na1—S3—C11—N6	−104.1 (2)
C3—N1—C1—C2	0.0 (3)	Na1^i—S3—C11—Na1	−63.67 (8)
B1—N1—C1—C2	173.1 (2)	S1^i—Na1—C11—N5	158.37 (13)
N1—C1—C2—N2	−0.5 (3)	S2—Na1—C11—N5	11.70 (14)
C3—N2—C2—C1	0.7 (3)	S3^i—Na1—C11—N5	−70.74 (15)
C4—N2—C2—C1	−180.0 (2)	S3—Na1—C11—N5	−130.52 (18)
C2—N2—C3—N1	−0.7 (3)	S2^ii—Na1—C11—N5	91.39 (14)
C4—N2—C3—N1	180.0 (2)	Na1^i—Na1—C11—N5	−93.25 (14)
C2—N2—C3—S1	179.42 (19)	S1^i—Na1—C11—N6	51.01 (19)
C4—N2—C3—S1	0.1 (4)	S2—Na1—C11—N6	−95.66 (17)
C1—N1—C3—N2	0.4 (3)	S3^i—Na1—C11—N6	−178.09 (15)
B1—N1—C3—N2	−172.6 (2)	S3—Na1—C11—N6	122.1 (2)
C1—N1—C3—S1	−179.7 (2)	S2^ii—Na1—C11—N6	−15.96 (16)
B1—N1—C3—S1	7.3 (4)	Na1^i—Na1—C11—N6	159.40 (18)
Na1^i—S1—C3—N2	−136.1 (2)	S1^i—Na1—C11—S3	−71.11 (10)
Na1^i—S1—C3—N1	44.0 (2)	S2—Na1—C11—S3	142.21 (8)
C7—N3—C5—C6	0.1 (3)	S3^i—Na1—C11—S3	59.78 (10)
B1—N3—C5—C6	−167.1 (2)	S2^ii—Na1—C11—S3	−138.09 (8)
N3—C5—C6—N4	0.6 (3)	Na1^i—Na1—C11—S3	37.27 (7)
C7—N4—C6—C5	−1.2 (3)	C7—N3—B1—N5	75.2 (3)
C8—N4—C6—C5	−179.2 (2)	C5—N3—B1—N5	−119.5 (3)
C6—N4—C7—N3	1.3 (3)	C7—N3—B1—N1	−167.7 (2)
C8—N4—C7—N3	179.3 (2)	C5—N3—B1—N1	−2.4 (3)
C6—N4—C7—S2	−177.58 (18)	C11—N5—B1—N3	−161.2 (2)
C8—N4—C7—S2	0.4 (4)	C9—N5—B1—N3	21.8 (4)
C5—N3—C7—N4	−0.9 (3)	C11—N5—B1—N1	81.6 (3)
B1—N3—C7—N4	166.7 (2)	C9—N5—B1—N1	−95.5 (3)
C5—N3—C7—S2	177.95 (19)	C3—N1—B1—N3	97.8 (3)
B1—N3—C7—S2	−14.4 (4)	C1—N1—B1—N3	−74.0 (3)
Na1—S2—C7—N4	−164.30 (17)	C3—N1—B1—N5	−143.9 (2)
Na1^ii—S2—C7—N4	83.4 (2)	C1—N1—B1—N5	44.3 (3)
Na1—S2—C7—N3	17.0 (3)

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