3':5'-Cyclic nucleotides: two sodium salts of cdTMP

3':5'-Cyclic nucleotides play an outstanding role in signal transduction at the cellular level but, in spite of comprehensive knowledge of the biological role of cyclic nucleotides, their structures are not established fully. Two hydrated sodium salts of thymidine 3':5'-cyclic phosphate (cdTMP, C₁₀H₁₂N₂O₇P), namely sodium thymidine 3':5'-cyclic phosphate heptahydrate, Na⁺·C₁₀H₁₂N₂O₇P^-·7H₂O or Na(cdTMP)·7H₂O, (I), and sodium thymidine 3':5'-cyclic phosphate 3.7-hydrate, Na⁺·C₁₀H₁₂N₂O₇P^-·3.7H₂O or Na(cdTMP)·3.7H₂O, (II), have been obtained in crystalline form and structurally characterized, revealing one nucleotide in the asymmetric unit of (I) and eight different nucleotides in (II). All the cyclic nucleotide anions adopt a similar conformation with regard to nucleobase orientation, sugar conformation and 1,3,2-dioxa­phosphorin­ane ring puckering. In (I), no direct inter-nucleotide hydrogen bonds are present, and adjacent nucleotide anions interact via water-mediated and Na⁺-mediated contacts. In contrast, in (II), direct thymine-phosphate N-H...O inter-nucleotide hydrogen bonds occur and these are assisted by numerous inter-nucleotide C-H...O contacts, giving rise to the self-assembly of cdTMP^- anions into three different ribbons. Two of these three ribbons run in the same direction, while the third is antiparallel.

S1. Experimental

S1.1. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 1.

S2. Results and discussion

Computing details

For both compounds, data collection: (CrysAlis CCD; Oxford Diffraction, 2010); cell refinement: (CrysAlis RED; Oxford Diffraction, 2010); data reduction: (CrysAlis RED; Oxford Diffraction, 2010); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 2012); software used to prepare material for publication: PLATON (Spek, 2009).

Figures

(I_tmpna) Sodium thymidine 3':5'-cyclic phosphate heptahydrate

Crystal data

Na^+·C10H12N2O7P^−·7H2O	F(000) = 476
Mr = 452.29	Dx = 1.572 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
a = 11.307 (3) Å	Cell parameters from 18706 reflections
b = 6.170 (2) Å	θ = 2.8–38.4°
c = 14.678 (4) Å	µ = 0.24 mm^−1
β = 111.06 (3)°	T = 100 K
V = 955.6 (5) Å^3	Block, colourless
Z = 2	0.42 × 0.32 × 0.17 mm

Data collection

Oxford Xcalibur PX kappa-geometry diffractometer with Onyx CCD camera	7450 reflections with I > 2σ(I)
Radiation source: Enhance (Mo) X-ray Source	Rint = 0.020
ω and φ scan	θmax = 38.5°, θmin = 2.8°
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2010)	h = −19→19
Tmin = 0.970, Tmax = 1.000	k = −10→8
23683 measured reflections	l = −25→25
8004 independent reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.026	H-atom parameters constrained
wR(F^2) = 0.071	w = 1/[σ^2(Fo^2) + (0.0492P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
8004 reflections	Δρmax = 0.36 e Å^−3
254 parameters	Δρmin = −0.45 e Å^−3
23 restraints	Absolute structure: Flack x parameter determined using 2156 quotients [(I^+) - (I^-)]/[(I^+) + (I^-)] (Parsons & Flack, 2004)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.03 (3)

Special details

Experimental. Absorption correction: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
P1	0.30702 (2)	0.84307 (4)	0.57377 (2)	0.00956 (4)
Na1	0.50467 (4)	0.98638 (8)	0.10766 (3)	0.01360 (8)
O3	0.16860 (7)	0.87283 (14)	0.55457 (5)	0.01462 (13)
O5	0.39959 (7)	0.90477 (14)	0.67106 (5)	0.01422 (13)
O3'	0.34256 (7)	0.97090 (12)	0.49122 (5)	0.01095 (11)
O4'	0.27780 (7)	0.59418 (14)	0.29371 (5)	0.01361 (12)
O5'	0.33359 (8)	0.59362 (14)	0.55570 (5)	0.01450 (13)
O2	0.29302 (6)	0.80505 (14)	0.05383 (5)	0.01234 (12)
O4	−0.13475 (6)	0.79537 (14)	−0.09038 (5)	0.01350 (12)
N1	0.17606 (7)	0.79696 (14)	0.15366 (5)	0.00978 (12)
N3	0.07811 (7)	0.79884 (14)	−0.01469 (5)	0.00976 (12)
H3	0.0845	0.7992	−0.0728	0.012*
C1'	0.28890 (8)	0.78673 (18)	0.24189 (6)	0.01147 (14)
H1'	0.3655	0.7744	0.2234	0.014*
C2'	0.30571 (9)	0.98181 (18)	0.31226 (6)	0.01276 (15)
H2'A	0.3927	1.0414	0.3333	0.015*
H2'B	0.2440	1.0985	0.2819	0.015*
C3'	0.27970 (8)	0.87681 (15)	0.39644 (6)	0.00957 (14)
H3'	0.1862	0.8734	0.3818	0.011*
C4'	0.32764 (9)	0.64782 (17)	0.39483 (6)	0.01204 (15)
H4'	0.4224	0.6474	0.4189	0.014*
C5'	0.28199 (11)	0.50172 (17)	0.45776 (7)	0.01654 (17)
H5'A	0.1882	0.4991	0.4340	0.020*
H5'B	0.3132	0.3520	0.4573	0.020*
C2	0.19003 (8)	0.80039 (16)	0.06420 (6)	0.00923 (13)
C4	−0.04344 (8)	0.79758 (16)	−0.01272 (6)	0.00963 (13)
C5	−0.05181 (8)	0.79913 (16)	0.08363 (6)	0.01022 (13)
C6	0.05772 (8)	0.79651 (17)	0.16100 (6)	0.01053 (13)
H6	0.0533	0.7942	0.2244	0.013*
C7	−0.18051 (8)	0.80013 (19)	0.09128 (7)	0.01405 (16)
H7A	−0.1715	0.7945	0.1602	0.021*
H7B	−0.2286	0.6737	0.0571	0.021*
H7C	−0.2255	0.9329	0.0616	0.021*
O1W	0.58911 (8)	0.83522 (16)	0.26433 (5)	0.01876 (14)
H1W	0.6115	0.9107	0.3155	0.028*
H2W	0.5979	0.7028	0.2787	0.028*
O2W	0.51962 (7)	0.60120 (14)	0.05238 (5)	0.01409 (13)
H3W	0.5740	0.5116	0.0856	0.021*
H4W	0.4478	0.5692	0.0532	0.021*
O3W	0.39751 (7)	1.27857 (17)	0.15386 (6)	0.01767 (14)
H5W	0.4286	1.3306	0.2103	0.027*
H6W	0.3181	1.2801	0.1338	0.027*
O4W	0.66343 (7)	1.26696 (15)	0.16819 (5)	0.01577 (13)
H7W	0.6444	1.3038	0.2164	0.024*
H8W	0.7419	1.2794	0.1817	0.024*
O5W	0.07409 (7)	0.79932 (15)	0.78630 (5)	0.01683 (14)
H9W	0.0445	0.7064	0.7420	0.025*
H10W	0.0610	0.9248	0.7625	0.025*
O6W	0.01703 (8)	0.57080 (16)	0.60480 (6)	0.01926 (15)
H11W	−0.0427	0.5243	0.5557	0.029*
H12W	0.0657	0.6493	0.5871	0.029*
O7W	0.06152 (9)	1.13575 (16)	0.66121 (6)	0.02220 (17)
H13W	0.1001	1.0721	0.6295	0.033*
H14W	0.0709	1.2705	0.6595	0.033*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01191 (8)	0.00974 (9)	0.00654 (8)	0.00041 (7)	0.00271 (6)	0.00025 (7)
Na1	0.01486 (17)	0.0148 (2)	0.01080 (16)	0.00009 (15)	0.00420 (14)	0.00078 (15)
O3	0.0129 (3)	0.0192 (4)	0.0125 (3)	0.0004 (2)	0.0056 (2)	0.0002 (3)
O5	0.0169 (3)	0.0160 (3)	0.0077 (2)	0.0001 (2)	0.0019 (2)	−0.0006 (2)
O3'	0.0144 (3)	0.0110 (3)	0.0070 (2)	−0.0024 (2)	0.0033 (2)	−0.0005 (2)
O4'	0.0199 (3)	0.0123 (3)	0.0066 (2)	0.0030 (3)	0.0023 (2)	−0.0003 (2)
O5'	0.0236 (3)	0.0102 (3)	0.0080 (2)	0.0027 (3)	0.0036 (2)	0.0010 (2)
O2	0.0096 (2)	0.0175 (3)	0.0107 (2)	−0.0003 (2)	0.00470 (19)	−0.0006 (2)
O4	0.0104 (2)	0.0179 (3)	0.0098 (2)	−0.0001 (2)	0.0008 (2)	0.0007 (3)
N1	0.0087 (2)	0.0139 (3)	0.0066 (2)	0.0000 (2)	0.0025 (2)	−0.0002 (2)
N3	0.0095 (2)	0.0125 (3)	0.0070 (2)	−0.0005 (2)	0.0027 (2)	0.0000 (2)
C1'	0.0101 (3)	0.0161 (4)	0.0076 (3)	0.0006 (3)	0.0024 (2)	−0.0001 (3)
C2'	0.0161 (3)	0.0137 (4)	0.0080 (3)	−0.0034 (3)	0.0038 (3)	0.0003 (3)
C3'	0.0114 (3)	0.0101 (4)	0.0064 (3)	−0.0003 (2)	0.0023 (2)	−0.0005 (3)
C4'	0.0152 (3)	0.0121 (4)	0.0075 (3)	0.0036 (3)	0.0024 (3)	−0.0004 (3)
C5'	0.0285 (5)	0.0091 (4)	0.0093 (3)	0.0007 (3)	0.0036 (3)	0.0002 (3)
C2	0.0101 (3)	0.0099 (3)	0.0076 (3)	0.0001 (3)	0.0030 (2)	−0.0001 (3)
C4	0.0096 (3)	0.0092 (3)	0.0096 (3)	0.0000 (3)	0.0029 (2)	0.0004 (3)
C5	0.0098 (3)	0.0112 (3)	0.0098 (3)	−0.0002 (3)	0.0038 (2)	0.0002 (3)
C6	0.0100 (3)	0.0133 (4)	0.0089 (3)	0.0002 (3)	0.0041 (2)	0.0003 (3)
C7	0.0101 (3)	0.0184 (4)	0.0142 (3)	0.0001 (3)	0.0050 (3)	0.0008 (3)
O1W	0.0266 (3)	0.0142 (3)	0.0112 (3)	0.0002 (3)	0.0015 (2)	−0.0001 (3)
O2W	0.0131 (3)	0.0159 (3)	0.0138 (3)	0.0009 (2)	0.0055 (2)	0.0001 (3)
O3W	0.0114 (3)	0.0254 (4)	0.0150 (3)	0.0003 (3)	0.0033 (2)	−0.0048 (3)
O4W	0.0147 (3)	0.0200 (4)	0.0134 (3)	−0.0005 (3)	0.0060 (2)	−0.0006 (3)
O5W	0.0199 (3)	0.0185 (4)	0.0126 (3)	0.0011 (3)	0.0065 (2)	0.0016 (3)
O6W	0.0223 (3)	0.0195 (4)	0.0156 (3)	−0.0073 (3)	0.0062 (3)	−0.0015 (3)
O7W	0.0322 (4)	0.0193 (4)	0.0206 (4)	0.0048 (3)	0.0161 (3)	0.0028 (3)

Geometric parameters (Å, º)

P1—O3'	1.6130 (8)	C3'—H3'	1.0000
P1—O5'	1.6083 (10)	C4'—C5'	1.5083 (15)
P1—O3	1.4986 (9)	C4'—H4'	1.0000
P1—O5	1.4851 (9)	C5'—H5'A	0.9900
Na1—O2	2.4989 (11)	C5'—H5'B	0.9900
Na1—O1W	2.3434 (11)	C4—C5	1.4508 (13)
Na1—O2W	2.5365 (12)	C5—C6	1.3465 (13)
Na1—O2W^i	2.3731 (11)	C5—C7	1.4993 (12)
Na1—O3W	2.4018 (11)	C6—H6	0.9500
Na1—O4W	2.4212 (11)	C7—H7A	0.9800
O3'—C3'	1.4377 (11)	C7—H7B	0.9800
O4'—C4'	1.4244 (12)	C7—H7C	0.9800
O4'—C1'	1.4403 (14)	O1W—H1W	0.8414
O5'—C5'	1.4580 (13)	O1W—H2W	0.8407
O2—C2	1.2277 (11)	O2W—Na1^ii	2.3731 (11)
O4—C4	1.2328 (11)	O2W—H3W	0.8403
N1—C2	1.3779 (11)	O2W—H4W	0.8403
N1—C6	1.3805 (11)	O3W—H5W	0.8386
N1—C1'	1.4565 (12)	O3W—H6W	0.8384
N3—C2	1.3746 (12)	O4W—H7W	0.8415
N3—C4	1.3851 (11)	O4W—H8W	0.8405
N3—H3	0.8815	O5W—H9W	0.8407
C1'—C2'	1.5526 (15)	O5W—H10W	0.8406
C1'—H1'	1.0000	O6W—H11W	0.8410
C2'—C3'	1.5147 (13)	O6W—H12W	0.8409
C2'—H2'A	0.9900	O7W—H13W	0.8402
C2'—H2'B	0.9900	O7W—H14W	0.8396
C3'—C4'	1.5165 (14)
O3'—P1—O5'	103.43 (4)	O3'—C3'—H3'	109.5
O3'—P1—O3	108.91 (5)	C2'—C3'—H3'	109.5
O3'—P1—O5	108.49 (5)	C4'—C3'—H3'	109.5
O5'—P1—O3	109.31 (5)	O4'—C4'—C5'	113.89 (9)
O5'—P1—O5	107.16 (5)	O4'—C4'—C3'	102.88 (7)
O3—P1—O5	118.50 (5)	C5'—C4'—C3'	110.14 (8)
O1W—Na1—O2W^i	162.10 (4)	O4'—C4'—H4'	109.9
O1W—Na1—O3W	95.20 (4)	C5'—C4'—H4'	109.9
O2W^i—Na1—O3W	99.48 (4)	C3'—C4'—H4'	109.9
O1W—Na1—O4W	86.42 (4)	O5'—C5'—C4'	105.53 (9)
O2W^i—Na1—O4W	87.51 (4)	O5'—C5'—H5'A	110.6
O3W—Na1—O4W	75.07 (4)	C4'—C5'—H5'A	110.6
O1W—Na1—O2	97.95 (4)	O5'—C5'—H5'B	110.6
O2W^i—Na1—O2	93.65 (4)	C4'—C5'—H5'B	110.6
O3W—Na1—O2	84.40 (4)	H5'A—C5'—H5'B	108.8
O4W—Na1—O2	159.33 (3)	O2—C2—N3	121.53 (8)
O1W—Na1—O2W	83.71 (4)	O2—C2—N1	123.85 (8)
O2W^i—Na1—O2W	87.73 (3)	N3—C2—N1	114.62 (8)
O3W—Na1—O2W	153.13 (3)	O4—C4—N3	119.22 (8)
O4W—Na1—O2W	131.41 (4)	O4—C4—C5	125.11 (8)
O2—Na1—O2W	69.25 (3)	N3—C4—C5	115.67 (8)
O1W—Na1—H7W	76.1	C6—C5—C4	117.37 (8)
O2W^i—Na1—H7W	101.9	C6—C5—C7	124.07 (8)
O3W—Na1—H7W	61.9	C4—C5—C7	118.56 (8)
O4W—Na1—H7W	18.3	C5—C6—N1	123.89 (8)
O2—Na1—H7W	144.6	C5—C6—H6	118.1
O2W—Na1—H7W	142.1	N1—C6—H6	118.1
C3'—O3'—P1	111.07 (6)	C5—C7—H7A	109.5
C4'—O4'—C1'	106.36 (8)	C5—C7—H7B	109.5
C5'—O5'—P1	120.16 (7)	H7A—C7—H7B	109.5
C2—O2—Na1	144.54 (7)	C5—C7—H7C	109.5
C2—N1—C6	121.38 (8)	H7A—C7—H7C	109.5
C2—N1—C1'	118.96 (7)	H7B—C7—H7C	109.5
C6—N1—C1'	119.63 (7)	Na1—O1W—H1W	122.8
C2—N3—C4	127.05 (8)	Na1—O1W—H2W	127.1
C2—N3—H3	116.4	H1W—O1W—H2W	110.1
C4—N3—H3	116.6	Na1^ii—O2W—Na1	126.80 (4)
O4'—C1'—N1	106.90 (8)	Na1^ii—O2W—H3W	100.3
O4'—C1'—C2'	107.53 (7)	Na1—O2W—H3W	123.4
N1—C1'—C2'	114.62 (8)	Na1^ii—O2W—H4W	100.1
O4'—C1'—H1'	109.2	Na1—O2W—H4W	92.3
N1—C1'—H1'	109.2	H3W—O2W—H4W	110.2
C2'—C1'—H1'	109.2	Na1—O3W—H5W	119.4
C3'—C2'—C1'	101.41 (8)	Na1—O3W—H6W	119.6
C3'—C2'—H2'A	111.5	H5W—O3W—H6W	111.0
C1'—C2'—H2'A	111.5	Na1—O4W—H7W	97.0
C3'—C2'—H2'B	111.5	Na1—O4W—H8W	137.1
C1'—C2'—H2'B	111.5	H7W—O4W—H8W	110.1
H2'A—C2'—H2'B	109.3	H9W—O5W—H10W	110.2
O3'—C3'—C2'	116.31 (8)	H11W—O6W—H12W	110.2
O3'—C3'—C4'	109.64 (7)	H13W—O7W—H14W	110.5
C2'—C3'—C4'	102.15 (8)
O3—P1—O3'—C3'	−65.31 (7)	C2'—C3'—C4'—C5'	−166.45 (8)
O5'—P1—O3'—C3'	50.87 (7)	P1—O5'—C5'—C4'	54.81 (11)
O5—P1—O3'—C3'	164.43 (6)	O4'—C4'—C5'—O5'	−175.05 (8)
O3'—P1—O5'—C5'	−49.35 (8)	C3'—C4'—C5'—O5'	−60.08 (10)
O3—P1—O5'—C5'	66.55 (9)	Na1—O2—C2—N3	131.98 (10)
O5—P1—O5'—C5'	−163.87 (8)	Na1—O2—C2—N1	−47.82 (17)
C4'—O4'—C1'—N1	−142.33 (8)	C4—N3—C2—O2	−178.77 (9)
C4'—O4'—C1'—C2'	−18.78 (9)	C4—N3—C2—N1	1.05 (14)
C2—N1—C1'—O4'	−121.45 (9)	C6—N1—C2—O2	178.57 (10)
C6—N1—C1'—O4'	56.63 (11)	C1'—N1—C2—O2	−3.38 (15)
C2—N1—C1'—C2'	119.51 (9)	C6—N1—C2—N3	−1.24 (13)
C6—N1—C1'—C2'	−62.41 (12)	C1'—N1—C2—N3	176.81 (9)
O4'—C1'—C2'—C3'	−9.24 (9)	C2—N3—C4—O4	−179.71 (9)
N1—C1'—C2'—C3'	109.44 (9)	C2—N3—C4—C5	0.32 (14)
P1—O3'—C3'—C2'	−179.75 (7)	O4—C4—C5—C6	178.52 (10)
P1—O3'—C3'—C4'	−64.55 (8)	N3—C4—C5—C6	−1.51 (13)
C1'—C2'—C3'—O3'	151.05 (8)	O4—C4—C5—C7	−0.58 (15)
C1'—C2'—C3'—C4'	31.70 (9)	N3—C4—C5—C7	179.40 (9)
C1'—O4'—C4'—C5'	158.50 (8)	C4—C5—C6—N1	1.38 (15)
C1'—O4'—C4'—C3'	39.32 (9)	C7—C5—C6—N1	−179.58 (10)
O3'—C3'—C4'—O4'	−168.63 (7)	C2—N1—C6—C5	0.05 (15)
C2'—C3'—C4'—O4'	−44.69 (9)	C1'—N1—C6—C5	−177.98 (9)
O3'—C3'—C4'—C5'	69.61 (10)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3···O5W^iii	0.88	2.03	2.9051 (13)	173
O1W—H1W···O5′^iv	0.84	2.10	2.9367 (13)	179
O1W—H2W···O5^v	0.84	1.98	2.8076 (15)	169
O2W—H3W···O4W^vi	0.84	1.97	2.7928 (14)	165
O2W—H4W···O2	0.84	2.28	2.8613 (12)	127
O2W—H4W···O3W^vi	0.84	2.51	3.0928 (14)	127
O3W—H5W···O5^iv	0.84	2.14	2.8700 (15)	145
O3W—H6W···O4^vii	0.84	1.94	2.7778 (13)	178
O4W—H7W···O5^iv	0.84	1.99	2.8295 (13)	177
O4W—H8W···O5W^iv	0.84	1.97	2.8053 (14)	178
O5W—H9W···O6W	0.84	2.10	2.8751 (14)	153
O5W—H10W···O7W	0.84	1.98	2.7409 (14)	151
O6W—H11W···O3^viii	0.84	1.97	2.8001 (15)	171
O6W—H12W···O3	0.84	1.97	2.8038 (13)	171
O7W—H13W···O3	0.84	1.98	2.8123 (13)	169
O7W—H14W···O6W^ix	0.84	2.02	2.8008 (16)	154
C1′—H1′···O1W	1.00	2.41	3.3041 (15)	149
C5′—H5′B···O3′^vi	0.99	2.40	3.3459 (17)	159
C6—H6···O7W^viii	0.95	2.65	3.4844 (15)	147

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

(II_tmpna1) Sodium thymidine 3':5'-cyclic phosphate 3.7-hydrate

Crystal data

Na^+·C10H12N2O7P^−·3.7H2O	F(000) = 6560
Mr = 392.83	Dx = 1.609 Mg m^−3
Monoclinic, C2	Mo Kα radiation, λ = 0.71073 Å
a = 32.936 (8) Å	Cell parameters from 18866 reflections
b = 19.718 (4) Å	θ = 2.8–26.0°
c = 21.569 (5) Å	µ = 0.26 mm^−1
β = 112.18 (3)°	T = 100 K
V = 12971 (6) Å^3	Plate, colourless
Z = 32	0.30 × 0.11 × 0.03 mm

Data collection

Oxford Xcalibur PX κ-geometry diffractometer with Onyx CCD camera	13487 reflections with I > 2σ(I)
Radiation source: Enhance (Mo) X-ray Source	Rint = 0.066
ω and φ scan	θmax = 26.1°, θmin = 2.8°
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2010)	h = −40→40
Tmin = 0.984, Tmax = 1.000	k = −24→24
82355 measured reflections	l = −22→26
25620 independent reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.052	H-atom parameters constrained
wR(F^2) = 0.082	w = 1/[σ^2(Fo^2) + (0.020P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.00	(Δ/σ)max < 0.001
25620 reflections	Δρmax = 0.54 e Å^−3
1954 parameters	Δρmin = −0.44 e Å^−3
417 restraints	Absolute structure: Flack x parameter determined using 4968 quotients [(I^+) - (I^-)]/[(I^+) + (I^-)] (Parsons & Flack, 2004)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.03 (3)

Special details

Experimental. Absorption correction: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
P1A	0.57619 (6)	0.41596 (11)	0.90620 (9)	0.0378 (5)
O3A	0.59228 (12)	0.4301 (2)	0.85168 (16)	0.0318 (11)
O5A	0.56715 (15)	0.4729 (2)	0.9431 (2)	0.0544 (15)
O3'A	0.60994 (13)	0.36499 (18)	0.95970 (16)	0.0342 (11)
O4'A	0.58035 (11)	0.20275 (19)	0.88139 (18)	0.0299 (11)
O5'A	0.53247 (11)	0.3712 (2)	0.87575 (19)	0.0396 (12)
O2A	0.61156 (13)	0.0530 (2)	0.89081 (19)	0.0324 (11)
O4A	0.70698 (14)	0.0652 (2)	0.7842 (2)	0.0435 (13)
N1A	0.64747 (13)	0.1531 (2)	0.8957 (2)	0.0210 (12)
N3A	0.66031 (14)	0.0606 (2)	0.8388 (2)	0.0276 (13)
H3A	0.6512	0.0198	0.8231	0.033*
C1'A	0.62217 (16)	0.1841 (2)	0.9316 (2)	0.0293 (17)
H1'A	0.6174	0.1494	0.9620	0.035*
C2'A	0.64213 (18)	0.2479 (3)	0.9724 (2)	0.0284 (17)
H2'A	0.6402	0.2467	1.0171	0.034*
H2'B	0.6731	0.2542	0.9777	0.034*
C3'A	0.61269 (16)	0.3025 (2)	0.9281 (3)	0.0301 (17)
H3'A	0.6222	0.3121	0.8900	0.036*
C4'A	0.56908 (16)	0.2669 (2)	0.9016 (3)	0.0307 (17)
H4'A	0.5586	0.2599	0.9390	0.037*
C5'A	0.53553 (17)	0.3058 (3)	0.8471 (3)	0.0319 (17)
H5'A	0.5446	0.3113	0.8085	0.038*
H5'B	0.5069	0.2821	0.8317	0.038*
C2A	0.63793 (19)	0.0870 (3)	0.8756 (3)	0.0284 (17)
C4A	0.68946 (19)	0.0941 (3)	0.8177 (3)	0.0299 (17)
C5A	0.69549 (18)	0.1659 (3)	0.8356 (3)	0.0249 (16)
C6A	0.67456 (16)	0.1913 (3)	0.8727 (2)	0.0237 (16)
H6A	0.6783	0.2381	0.8840	0.028*
C7A	0.72380 (19)	0.2085 (3)	0.8104 (3)	0.0355 (18)
H7A	0.7191	0.2566	0.8170	0.053*
H7B	0.7161	0.1996	0.7626	0.053*
H7C	0.7547	0.1970	0.8351	0.053*
P1B	0.55445 (6)	0.20113 (11)	0.64008 (9)	0.0314 (5)
O3B	0.58628 (13)	0.1622 (2)	0.6192 (2)	0.0338 (11)
O5B	0.51431 (13)	0.1667 (2)	0.6385 (2)	0.0372 (12)
O3'B	0.53895 (13)	0.2683 (2)	0.59441 (19)	0.0266 (11)
O4'B	0.61913 (12)	0.3942 (2)	0.67827 (18)	0.0270 (11)
O5'B	0.57913 (13)	0.2311 (2)	0.7141 (2)	0.0332 (11)
O2B	0.59048 (16)	0.5671 (3)	0.5849 (3)	0.0654 (17)
O4B	0.70879 (14)	0.5559 (2)	0.5260 (2)	0.0354 (12)
N1B	0.62517 (16)	0.4646 (3)	0.5959 (2)	0.0259 (13)
N3B	0.65130 (16)	0.5599 (3)	0.5588 (2)	0.0312 (14)
H3B	0.6523	0.6043	0.5554	0.037*
C1'B	0.5943 (2)	0.4333 (3)	0.6197 (3)	0.0288 (17)
H1'B	0.5780	0.4697	0.6330	0.035*
C2'B	0.5602 (2)	0.3829 (3)	0.5709 (3)	0.0292 (17)
H2'C	0.5299	0.3948	0.5656	0.035*
H2'D	0.5624	0.3824	0.5264	0.035*
C3'B	0.5737 (2)	0.3161 (3)	0.6056 (3)	0.0258 (16)
H3'B	0.5975	0.2955	0.5937	0.031*
C4'B	0.5917 (2)	0.3379 (3)	0.6785 (3)	0.0260 (16)
H4'B	0.5669	0.3547	0.6904	0.031*
C5'B	0.6135 (2)	0.2817 (3)	0.7236 (3)	0.0303 (17)
H5'C	0.6375	0.2625	0.7118	0.036*
H5'D	0.6260	0.2973	0.7707	0.036*
C2B	0.6198 (2)	0.5324 (4)	0.5797 (3)	0.0374 (19)
C4B	0.6841 (2)	0.5254 (3)	0.5469 (3)	0.0263 (16)
C5B	0.68723 (19)	0.4539 (3)	0.5635 (3)	0.0234 (15)
C6B	0.6579 (2)	0.4277 (3)	0.5863 (3)	0.0239 (15)
H6B	0.6598	0.3807	0.5966	0.029*
C7B	0.7221 (2)	0.4130 (3)	0.5533 (3)	0.0380 (18)
H7D	0.7206	0.3661	0.5673	0.057*
H7E	0.7509	0.4322	0.5800	0.057*
H7F	0.7179	0.4137	0.5058	0.057*
P1C	0.43487 (7)	0.42254 (13)	0.61434 (11)	0.0502 (6)
O3C	0.41649 (15)	0.4475 (3)	0.6636 (2)	0.0585 (15)
O5C	0.45084 (18)	0.4705 (3)	0.5779 (3)	0.0763 (18)
O3'C	0.39999 (14)	0.3739 (3)	0.5610 (2)	0.0433 (13)
O4'C	0.41945 (14)	0.2080 (2)	0.6335 (2)	0.0384 (12)
O5'C	0.47576 (14)	0.3717 (3)	0.6531 (2)	0.0462 (13)
O2C	0.38893 (16)	0.0608 (3)	0.6007 (2)	0.0476 (14)
O4C	0.28316 (15)	0.0474 (3)	0.6873 (2)	0.0487 (14)
N1C	0.35040 (17)	0.1572 (3)	0.6020 (2)	0.0325 (14)
N3C	0.33412 (18)	0.0557 (3)	0.6403 (3)	0.0444 (16)
H3C	0.3402	0.0123	0.6485	0.053*
C1'C	0.3791 (2)	0.1943 (4)	0.5765 (3)	0.0383 (18)
H1'C	0.3861	0.1642	0.5446	0.046*
C2'C	0.3623 (2)	0.2617 (4)	0.5419 (3)	0.0382 (19)
H2'E	0.3313	0.2692	0.5358	0.046*
H2'F	0.3649	0.2638	0.4977	0.046*
C3'C	0.3923 (2)	0.3131 (4)	0.5904 (3)	0.0386 (19)
H3'C	0.3814	0.3238	0.6267	0.046*
C4'C	0.4343 (2)	0.2729 (4)	0.6183 (3)	0.0323 (18)
H4'C	0.4469	0.2668	0.5830	0.039*
C5'C	0.4667 (2)	0.3074 (3)	0.6775 (3)	0.0390 (19)
H5'E	0.4545	0.3145	0.7124	0.047*
H5'F	0.4939	0.2801	0.6967	0.047*
C2C	0.3595 (2)	0.0893 (4)	0.6130 (3)	0.041 (2)
C4C	0.3039 (2)	0.0829 (4)	0.6629 (3)	0.0383 (19)
C5C	0.2998 (2)	0.1565 (4)	0.6558 (3)	0.0331 (18)
C6C	0.3228 (2)	0.1902 (4)	0.6271 (3)	0.0334 (18)
H6C	0.3203	0.2381	0.6236	0.040*
C7C	0.2695 (2)	0.1909 (4)	0.6840 (3)	0.051 (2)
H7G	0.2730	0.2402	0.6828	0.077*
H7H	0.2768	0.1763	0.7304	0.077*
H7I	0.2391	0.1786	0.6572	0.077*
P1D	0.13025 (6)	0.25455 (12)	0.50462 (10)	0.0352 (5)
O3D	0.14127 (16)	0.1994 (2)	0.5551 (2)	0.0552 (15)
O5D	0.08720 (14)	0.2877 (3)	0.4836 (2)	0.0524 (15)
O3'D	0.13634 (14)	0.2294 (3)	0.4375 (2)	0.0532 (15)
O4'D	0.24944 (13)	0.2591 (2)	0.4685 (2)	0.0307 (11)
O5'D	0.16596 (15)	0.3122 (2)	0.5310 (2)	0.0467 (14)
O2D	0.30763 (14)	0.2476 (2)	0.3677 (2)	0.0337 (12)
O4D	0.36393 (15)	0.0377 (2)	0.4316 (2)	0.0371 (12)
N1D	0.26987 (16)	0.1745 (3)	0.4101 (2)	0.0277 (13)
N3D	0.33450 (17)	0.1408 (3)	0.3988 (2)	0.0287 (14)
H3D	0.3553	0.1445	0.3828	0.034*
C1'D	0.2369 (2)	0.2265 (3)	0.4044 (3)	0.0327 (18)
H1'D	0.2371	0.2608	0.3704	0.039*
C2'D	0.1903 (2)	0.1999 (4)	0.3857 (3)	0.0413 (19)
H2'G	0.1695	0.2234	0.3458	0.050*
H2'H	0.1888	0.1504	0.3772	0.050*
C3'D	0.1812 (2)	0.2165 (3)	0.4479 (3)	0.0307 (17)
H3'D	0.1928	0.1793	0.4815	0.037*
C4'D	0.2090 (2)	0.2795 (3)	0.4724 (3)	0.0314 (17)
H4'D	0.1962	0.3175	0.4402	0.038*
C5'D	0.2107 (2)	0.2995 (4)	0.5393 (4)	0.049 (2)
H5'G	0.2233	0.2626	0.5721	0.059*
H5'H	0.2287	0.3408	0.5551	0.059*
C2D	0.3044 (2)	0.1924 (4)	0.3904 (3)	0.0318 (17)
C4D	0.3343 (2)	0.0773 (4)	0.4264 (3)	0.0279 (17)
C5D	0.2986 (2)	0.0634 (3)	0.4465 (3)	0.0274 (16)
C6D	0.2690 (2)	0.1109 (4)	0.4388 (3)	0.0290 (17)
H6D	0.2458	0.1016	0.4536	0.035*
C7D	0.2953 (2)	−0.0048 (3)	0.4752 (3)	0.0407 (19)
H7J	0.2695	−0.0057	0.4875	0.061*
H7K	0.3218	−0.0132	0.5150	0.061*
H7L	0.2924	−0.0401	0.4417	0.061*
P1E	0.37695 (6)	−0.12695 (12)	0.24273 (9)	0.0322 (5)
O3E	0.38468 (12)	−0.0535 (2)	0.23293 (18)	0.0290 (11)
O5E	0.39975 (14)	−0.1789 (2)	0.2185 (2)	0.0490 (14)
O3'E	0.32536 (13)	−0.1427 (2)	0.21014 (18)	0.0298 (11)
O4'E	0.28543 (15)	−0.1070 (3)	0.3393 (2)	0.0560 (15)
O5'E	0.38931 (14)	−0.1411 (2)	0.3213 (2)	0.0478 (14)
O2E	0.18297 (15)	−0.1345 (3)	0.3427 (2)	0.0450 (13)
O4E	0.12859 (19)	0.0790 (3)	0.2895 (3)	0.077 (2)
N1E	0.21513 (17)	−0.0636 (3)	0.2891 (3)	0.0368 (15)
N3E	0.1583 (2)	−0.0255 (4)	0.3184 (3)	0.0488 (18)
H3E	0.1347	−0.0319	0.3275	0.059*
C1'E	0.2442 (2)	−0.1174 (4)	0.2857 (3)	0.0404 (19)
H1'E	0.2319	−0.1617	0.2931	0.048*
C2'E	0.2528 (2)	−0.1224 (4)	0.2208 (3)	0.0325 (17)
H2'I	0.2456	−0.1681	0.2006	0.039*
H2'J	0.2358	−0.0881	0.1878	0.039*
C3'E	0.30091 (19)	−0.1087 (3)	0.2449 (3)	0.0243 (16)
H3'E	0.3058	−0.0587	0.2446	0.029*
C4'E	0.3176 (2)	−0.1339 (4)	0.3175 (3)	0.043 (2)
H4'E	0.3163	−0.1845	0.3178	0.051*
C5'E	0.3628 (2)	−0.1116 (4)	0.3554 (3)	0.053 (2)
H5'I	0.3648	−0.0615	0.3558	0.064*
H5'J	0.3729	−0.1279	0.4022	0.064*
C2E	0.1850 (2)	−0.0783 (5)	0.3188 (3)	0.041 (2)
C4E	0.1576 (3)	0.0387 (5)	0.2900 (4)	0.056 (2)
C5E	0.1920 (2)	0.0507 (4)	0.2652 (3)	0.0369 (19)
C6E	0.2185 (2)	0.0000 (4)	0.2665 (3)	0.0356 (19)
H6E	0.2414	0.0084	0.2508	0.043*
C7E	0.1950 (2)	0.1189 (4)	0.2384 (3)	0.047 (2)
H7M	0.2008	0.1527	0.2741	0.070*
H7N	0.1673	0.1297	0.2016	0.070*
H7O	0.2189	0.1194	0.2219	0.070*
P1F	0.63350 (7)	0.77110 (12)	1.01403 (11)	0.0427 (6)
O3F	0.64232 (16)	0.7168 (2)	1.0650 (2)	0.0506 (14)
O5F	0.59197 (15)	0.8110 (3)	0.9953 (3)	0.0583 (16)
O3'F	0.63372 (13)	0.7401 (2)	0.9445 (2)	0.0405 (13)
O4'F	0.74419 (13)	0.7567 (2)	0.9569 (2)	0.0316 (11)
O5'F	0.67292 (14)	0.8247 (2)	1.0364 (2)	0.0327 (11)
O2F	0.79517 (15)	0.7369 (3)	0.8538 (2)	0.0453 (14)
O4F	0.86147 (14)	0.5385 (2)	0.9383 (2)	0.0321 (11)
N1F	0.75935 (17)	0.6654 (3)	0.8999 (2)	0.0309 (14)
N3F	0.82536 (17)	0.6352 (3)	0.8934 (2)	0.0279 (13)
H3F	0.8491	0.6476	0.8870	0.033*
C1'F	0.7270 (2)	0.7185 (3)	0.8948 (3)	0.0316 (17)
H1'F	0.7250	0.7494	0.8570	0.038*
C2'F	0.6807 (2)	0.6950 (4)	0.8854 (3)	0.0411 (19)
H2'K	0.6583	0.7162	0.8455	0.049*
H2'L	0.6780	0.6451	0.8813	0.049*
C3'F	0.67666 (19)	0.7197 (3)	0.9496 (3)	0.0281 (16)
H3'F	0.6885	0.6847	0.9854	0.034*
C4'F	0.70633 (19)	0.7812 (3)	0.9664 (3)	0.0254 (16)
H4'F	0.6925	0.8182	0.9335	0.031*
C5'F	0.7147 (2)	0.8055 (3)	1.0348 (3)	0.0294 (17)
H5'K	0.7282	0.7692	1.0678	0.035*
H5'L	0.7348	0.8449	1.0456	0.035*
C2F	0.7933 (2)	0.6829 (4)	0.8801 (3)	0.0315 (18)
C4F	0.8287 (2)	0.5737 (4)	0.9268 (3)	0.0247 (16)
C5F	0.7930 (2)	0.5598 (3)	0.9479 (3)	0.0259 (16)
C6F	0.7610 (2)	0.6050 (3)	0.9349 (3)	0.0293 (17)
H6F	0.7380	0.5958	0.9501	0.035*
C7F	0.7931 (2)	0.4942 (3)	0.9826 (3)	0.0347 (18)
H7P	0.7676	0.4924	0.9955	0.052*
H7Q	0.8201	0.4908	1.0227	0.052*
H7R	0.7918	0.4565	0.9523	0.052*
P1G	0.43707 (6)	0.20526 (13)	0.88044 (9)	0.0380 (5)
O3G	0.40761 (13)	0.1819 (2)	0.9142 (2)	0.0421 (13)
O5G	0.47293 (14)	0.1597 (2)	0.8805 (2)	0.0407 (12)
O3'G	0.45873 (13)	0.2773 (2)	0.91124 (19)	0.0334 (12)
O4'G	0.37950 (14)	0.3999 (3)	0.8167 (2)	0.0373 (12)
O5'G	0.40869 (14)	0.2221 (2)	0.8034 (2)	0.0397 (12)
O2G	0.40604 (15)	0.5809 (3)	0.8945 (3)	0.0563 (15)
O4G	0.29499 (15)	0.5682 (2)	0.9691 (2)	0.0451 (13)
N1G	0.37674 (17)	0.4765 (3)	0.8963 (2)	0.0335 (14)
N3G	0.35019 (17)	0.5729 (3)	0.9308 (3)	0.0371 (15)
H3G	0.3507	0.6175	0.9314	0.044*
C1'G	0.4059 (2)	0.4430 (4)	0.8690 (3)	0.0354 (18)
H1'G	0.4199	0.4781	0.8499	0.042*
C2'G	0.4422 (2)	0.3989 (4)	0.9197 (3)	0.0358 (19)
H2'M	0.4711	0.4073	0.9170	0.043*
H2'N	0.4443	0.4069	0.9661	0.043*
C3'G	0.4255 (2)	0.3285 (4)	0.8959 (3)	0.0313 (17)
H3'G	0.4030	0.3150	0.9143	0.038*
C4'G	0.4042 (2)	0.3384 (4)	0.8223 (3)	0.041 (2)
H4'G	0.4274	0.3464	0.8037	0.049*
C5'G	0.3778 (2)	0.2773 (4)	0.7888 (3)	0.0351 (18)
H5'M	0.3548	0.2679	0.8068	0.042*
H5'N	0.3636	0.2845	0.7398	0.042*
C2G	0.3788 (2)	0.5462 (4)	0.9062 (3)	0.0392 (19)
C4G	0.3196 (2)	0.5376 (4)	0.9475 (3)	0.0308 (17)
C5G	0.3187 (2)	0.4651 (3)	0.9378 (3)	0.0261 (16)
C6G	0.3468 (2)	0.4391 (3)	0.9127 (3)	0.0312 (17)
H6G	0.3460	0.3915	0.9055	0.037*
C7G	0.2878 (2)	0.4218 (3)	0.9554 (3)	0.043 (2)
H7S	0.2911	0.3745	0.9442	0.064*
H7T	0.2577	0.4368	0.9303	0.064*
H7U	0.2943	0.4255	1.0035	0.064*
P1H	0.37417 (7)	0.86459 (17)	0.72708 (11)	0.0299 (8)	0.779 (6)
O3H	0.3702 (2)	0.9209 (2)	0.6793 (3)	0.0334 (16)	0.779 (6)
O5H	0.40082 (16)	0.8050 (3)	0.7257 (3)	0.0405 (18)	0.779 (6)
O3'H	0.32607 (15)	0.8382 (2)	0.7187 (3)	0.0306 (15)	0.779 (6)
O4'H	0.29575 (14)	0.9359 (3)	0.8337 (3)	0.0309 (17)	0.779 (6)
O5'H	0.39424 (12)	0.8932 (3)	0.80206 (19)	0.0345 (18)	0.779 (6)
O2H	0.1908 (4)	0.8687 (5)	0.8505 (7)	0.024 (2)	0.779 (6)
O4H	0.1205 (3)	1.0687 (4)	0.7785 (4)	0.037 (2)	0.779 (6)
N1H	0.21982 (16)	0.9424 (3)	0.7957 (3)	0.024 (2)	0.779 (6)
N3H	0.1574 (3)	0.9705 (5)	0.8156 (7)	0.026 (2)	0.779 (6)
H3H	0.1401	0.9624	0.8373	0.032*	0.779 (6)
C1'H	0.25625 (18)	0.8960 (3)	0.8038 (3)	0.031 (2)	0.779 (6)
H1'H	0.2562	0.8588	0.8353	0.037*	0.779 (6)
C2'H	0.25786 (19)	0.8647 (4)	0.7397 (3)	0.030 (2)	0.779 (6)
H2'O	0.2554	0.8146	0.7401	0.036*	0.779 (6)
H2'P	0.2342	0.8828	0.6994	0.036*	0.779 (6)
C3'H	0.30274 (17)	0.8863 (3)	0.7422 (3)	0.024 (2)	0.779 (6)
H3'H	0.2996	0.9295	0.7164	0.029*	0.779 (6)
C4'H	0.32752 (17)	0.9007 (4)	0.8154 (3)	0.025 (2)	0.779 (6)
H4'H	0.3350	0.8568	0.8404	0.030*	0.779 (6)
C5'H	0.36860 (17)	0.9386 (4)	0.8258 (3)	0.033 (2)	0.779 (6)
H5'O	0.3622	0.9814	0.7999	0.040*	0.779 (6)
H5'P	0.3844	0.9493	0.8738	0.040*	0.779 (6)
C2H	0.1897 (3)	0.9237 (4)	0.8223 (6)	0.027 (2)	0.779 (6)
C4H	0.1513 (3)	1.0319 (4)	0.7828 (5)	0.030 (3)	0.779 (6)
C5H	0.1842 (3)	1.0488 (5)	0.7551 (6)	0.026 (2)	0.779 (6)
C6H	0.2170 (2)	1.0054 (4)	0.7649 (4)	0.028 (3)	0.779 (6)
H6H	0.2398	1.0180	0.7502	0.033*	0.779 (6)
C7H	0.1819 (4)	1.1171 (5)	0.7231 (7)	0.038 (3)	0.779 (6)
H7V	0.1519	1.1253	0.6913	0.057*	0.779 (6)
H7X	0.2021	1.1183	0.6995	0.057*	0.779 (6)
H7Y	0.1901	1.1523	0.7578	0.057*	0.779 (6)
P1I	0.3770 (2)	0.8960 (5)	0.7238 (4)	0.031 (3)*	0.221 (6)
O3I	0.3578 (5)	0.9351 (7)	0.6604 (5)	0.037 (8)*	0.221 (6)
O5I	0.4140 (4)	0.8499 (7)	0.7324 (7)	0.028 (5)*	0.221 (6)
O3'I	0.3391 (4)	0.8523 (5)	0.7354 (7)	0.033 (6)*	0.221 (6)
O4'I	0.2956 (4)	0.9610 (8)	0.8274 (8)	0.025 (6)*	0.221 (6)
O5'I	0.3930 (3)	0.9476 (7)	0.7855 (5)	0.026 (5)*	0.221 (6)
O2I	0.1993 (13)	0.8650 (16)	0.858 (3)	0.024 (10)*	0.221 (6)
O4I	0.1278 (8)	1.0660 (13)	0.7993 (15)	0.021 (8)*	0.221 (6)
N1I	0.2212 (4)	0.9381 (8)	0.7939 (10)	0.030 (7)*	0.221 (6)
N3I	0.1630 (12)	0.9651 (14)	0.825 (3)	0.021 (7)*	0.221 (6)
H3I	0.1401	0.9624	0.8373	0.025*	0.221 (6)
C1'I	0.2646 (4)	0.9060 (7)	0.8149 (8)	0.031 (5)*	0.221 (6)
H1'I	0.2704	0.8806	0.8575	0.037*	0.221 (6)
C2'I	0.2721 (5)	0.8586 (8)	0.7639 (11)	0.038 (7)*	0.221 (6)
H2'Q	0.2815	0.8129	0.7831	0.045*	0.221 (6)
H2'R	0.2453	0.8543	0.7228	0.045*	0.221 (6)
C3'I	0.3084 (3)	0.8945 (6)	0.7496 (6)	0.021 (6)*	0.221 (6)
H3'I	0.2951	0.9270	0.7118	0.026*	0.221 (6)
C4'I	0.3314 (3)	0.9340 (7)	0.8130 (6)	0.025 (5)*	0.221 (6)
H4'I	0.3487	0.9022	0.8496	0.030*	0.221 (6)
C5'I	0.3613 (4)	0.9856 (7)	0.8029 (8)	0.028 (6)*	0.221 (6)
H5'Q	0.3448	1.0172	0.7664	0.033*	0.221 (6)
H5'R	0.3759	1.0121	0.8444	0.033*	0.221 (6)
C2I	0.1945 (8)	0.9187 (12)	0.826 (2)	0.025 (6)*	0.221 (6)
C4I	0.1567 (10)	1.0287 (12)	0.7965 (18)	0.025 (7)*	0.221 (6)
C5I	0.1838 (10)	1.0441 (12)	0.7580 (18)	0.026 (7)*	0.221 (6)
C6I	0.2117 (7)	0.9966 (13)	0.7546 (13)	0.022 (7)*	0.221 (6)
H6I	0.2258	1.0029	0.7238	0.026*	0.221 (6)
C7I	0.1736 (16)	1.1067 (18)	0.715 (3)	0.059 (14)*	0.221 (6)
H71	0.1422	1.1167	0.7000	0.088*	0.221 (6)
H72	0.1816	1.0992	0.6763	0.088*	0.221 (6)
H73	0.1905	1.1450	0.7413	0.088*	0.221 (6)
Na1	0.5000	−0.0064 (2)	1.0000	0.0579 (12)
Na2	0.54465 (11)	0.0288 (2)	0.88813 (17)	0.0373 (12)	0.773 (7)
Na20	0.5580 (4)	−0.0142 (8)	0.9070 (6)	0.032 (4)*	0.227 (7)
Na3	0.46868 (10)	0.10536 (17)	0.67920 (15)	0.0574 (9)
Na4	0.42413 (8)	0.01119 (14)	0.53328 (12)	0.0361 (7)
Na5	0.45328 (18)	−0.1664 (3)	0.4408 (3)	0.0288 (13)	0.5
Na6	0.52975 (15)	0.6331 (3)	0.5770 (2)	0.0310 (12)	0.5
Na60	0.46672 (16)	0.5674 (3)	0.5557 (2)	0.0354 (13)	0.5
Na7	0.49441 (12)	0.6661 (2)	0.69897 (17)	0.0437 (10)	0.75
Na70	0.4678 (4)	0.6469 (6)	0.7092 (5)	0.047 (3)*	0.25
Na8	0.5608 (3)	0.6818 (4)	0.8700 (4)	0.111 (3)	0.5
Na80	0.4223 (4)	0.6359 (6)	0.7898 (6)	0.042 (3)*	0.25
Na81	0.4510 (3)	0.6199 (5)	0.8386 (5)	0.019 (2)*	0.25
Na9	0.4215 (2)	0.7020 (4)	0.9091 (3)	0.0693 (19)	0.5
Na90	0.4631 (6)	0.7609 (10)	0.9481 (10)	0.100 (5)*	0.25
Na91	0.4759 (3)	0.7707 (5)	0.9902 (5)	0.025 (2)*	0.25
O1W	0.47077 (15)	0.0170 (3)	0.8820 (2)	0.0586 (15)
H1W	0.4521	−0.0006	0.8476	0.088*
H2W	0.4702	0.0595	0.8785	0.088*
O2W	0.54328 (13)	0.0930 (2)	0.97800 (19)	0.0407 (12)
H3W	0.5243	0.1222	0.9582	0.061*
H4W	0.5658	0.1116	1.0055	0.061*
O3W	0.5714 (2)	−0.0463 (3)	0.9832 (3)	0.050 (2)	0.773 (7)
H5W	0.5926	−0.0195	0.9909	0.074*	0.773 (7)
H6W	0.5785	−0.0856	0.9758	0.074*	0.773 (7)
O4W	0.53545 (18)	−0.0467 (4)	0.8000 (3)	0.0343 (17)	0.773 (7)
H7W	0.5354	−0.0877	0.8103	0.052*	0.773 (7)
H8W	0.5582	−0.0374	0.7929	0.052*	0.773 (7)
O3X	0.5721 (8)	−0.0598 (13)	1.0195 (12)	0.049 (6)*	0.227 (7)
O4X	0.5375 (8)	−0.0085 (15)	0.7844 (13)	0.054 (8)*	0.227 (7)
O6X	0.5646 (5)	−0.1346 (10)	0.8886 (8)	0.027 (6)*	0.227 (7)
O5W	0.51080 (14)	0.1236 (2)	0.7915 (2)	0.0531 (14)
H9W	0.4952	0.1389	0.8115	0.080*
H10W	0.5350	0.1440	0.8041	0.080*
O7W	0.44878 (18)	0.0040 (3)	0.7432 (3)	0.042 (2)	0.744 (10)
H13W	0.4273	−0.0146	0.7133	0.063*	0.744 (10)
H14W	0.4423	0.0148	0.7760	0.063*	0.744 (10)
O7X	0.4130 (13)	0.082 (2)	0.7243 (18)	0.192 (19)*	0.256 (10)
O8W	0.48776 (15)	0.0101 (2)	0.6343 (2)	0.0493 (14)
H15W	0.4868	−0.0305	0.6454	0.074*
H16W	0.5137	0.0216	0.6416	0.074*
O9W	0.40959 (15)	−0.0870 (2)	0.5802 (2)	0.0562 (15)
H17W	0.3933	−0.0816	0.6019	0.084*
H18W	0.4048	−0.1248	0.5608	0.084*
O10W	0.44537 (14)	0.1218 (2)	0.5185 (2)	0.0434 (13)
H19W	0.4399	0.1235	0.4772	0.065*
H20W	0.4706	0.1371	0.5402	0.065*
O11W	0.45510 (13)	−0.0462 (2)	0.46664 (18)	0.0356 (11)
H21W	0.4815	−0.0395	0.4910	0.053*	0.5
H21X	0.4325	−0.0569	0.4737	0.053*	0.5
H22W	0.4483	−0.0243	0.4307	0.053*
O12W	0.5192 (3)	−0.1773 (5)	0.5378 (5)	0.045 (3)*	0.5
O13W	0.4855 (3)	−0.1488 (5)	0.3561 (5)	0.051 (3)*	0.5
O14W	0.4354 (3)	−0.2791 (4)	0.4046 (4)	0.025 (2)*	0.5
O15W	0.5849 (3)	0.7144 (4)	0.6237 (4)	0.027 (2)*	0.5
O16W	0.4676 (5)	0.6942 (8)	0.5810 (6)	0.118 (5)*	0.5
O17W	0.5207 (2)	0.6781 (4)	0.4706 (4)	0.025 (2)*	0.5
O18W	0.4863 (3)	0.5455 (4)	0.5026 (5)	0.049 (3)*	0.5
O19W	0.5334 (6)	0.5891 (9)	0.6780 (8)	0.091 (6)*	0.5
O20W	0.4819 (4)	0.7745 (7)	0.7318 (6)	0.097 (4)*	0.5
O21W	0.4964 (4)	0.6390 (7)	0.8068 (6)	0.083 (4)*	0.5
O22W	0.5720 (4)	0.6917 (7)	0.7623 (7)	0.104 (5)*	0.5
O25W	0.5475 (6)	0.8118 (9)	0.8499 (8)	0.025 (5)*	0.5
O26W	0.5995 (4)	0.5893 (6)	0.8902 (5)	0.049 (3)*	0.5
O27W	0.5481 (5)	0.6630 (8)	0.9665 (8)	0.112 (5)*	0.5
O28W	0.4539 (4)	0.8104 (8)	0.9201 (7)	0.100 (4)*	0.5
O29W	0.4695 (4)	0.6957 (7)	1.0207 (6)	0.077 (4)*	0.5
O30W	0.4136 (3)	0.6933 (6)	0.7983 (5)	0.057 (3)*	0.5
O31W	0.4662 (9)	0.6413 (14)	0.8694 (13)	0.081 (8)*	0.25
O16X	0.4282 (3)	0.6028 (5)	0.6324 (5)	0.032 (3)*	0.5
O19X	0.5258 (4)	0.5730 (7)	0.6629 (6)	0.047 (4)*	0.5
O20X	0.4258 (5)	0.7156 (9)	0.7055 (8)	0.040 (5)*	0.25
O21X	0.4654 (6)	0.5622 (10)	0.7470 (9)	0.037 (6)*	0.25
O22X	0.5426 (9)	0.7219 (15)	0.7943 (14)	0.111 (9)*	0.25
O23X	0.4505 (7)	0.6258 (11)	0.5827 (10)	0.063 (6)*	0.25
O24X	0.4940 (6)	0.7752 (11)	0.6282 (9)	0.057 (6)*	0.25
O25X	0.3916 (6)	0.7300 (9)	0.8301 (8)	0.037 (5)*	0.25
O26X	0.4903 (8)	0.6819 (14)	0.8658 (12)	0.089 (8)*	0.25
O28X	0.4818 (11)	0.8062 (19)	0.8496 (16)	0.135 (11)*	0.25
O29X	0.4734 (8)	0.6370 (13)	0.9562 (12)	0.092 (8)*	0.25
O30X	0.4822 (7)	0.8725 (12)	0.9251 (11)	0.069 (6)*	0.25
O20Y	0.4097 (6)	0.6702 (10)	0.7472 (10)	0.050 (5)*	0.25
O21Y	0.4614 (5)	0.5374 (10)	0.7692 (9)	0.023 (4)*	0.25
O22Y	0.5125 (5)	0.6790 (7)	0.8191 (6)	0.006 (3)*	0.25
O23Y	0.4115 (6)	0.6008 (9)	0.6056 (9)	0.023 (5)*	0.25
O24Y	0.4560 (3)	0.7616 (5)	0.6648 (4)	0.045 (3)*	0.5
O25Y	0.4249 (7)	0.7371 (10)	0.8728 (10)	0.047 (5)*	0.25
O26Y	0.5027 (6)	0.5679 (9)	0.9275 (9)	0.018 (5)*	0.25
O28Y	0.4742 (9)	0.8479 (15)	0.8722 (14)	0.096 (8)*	0.25
OW1	0.57417 (13)	0.0265 (2)	0.65300 (18)	0.0345 (12)
HW1	0.5865	0.0642	0.6547	0.052*
HW2	0.5853	0.0063	0.6898	0.052*
OW2	0.5323 (2)	0.4717 (3)	0.7348 (3)	0.113 (2)
HW3	0.5186	0.4662	0.7603	0.169*
HW4	0.5328	0.4353	0.7148	0.169*
OW3	0.5078 (4)	0.5520 (6)	0.9486 (5)	0.044 (4)*	0.5
OW30	0.5000	0.5251 (17)	1.0000	0.078 (10)*	0.25
OW4	0.4174 (3)	−0.3079 (6)	0.2747 (5)	0.062 (3)*	0.5
OW5	0.4463 (13)	−0.183 (2)	0.151 (2)	0.067 (18)*	0.274 (7)
OW6	0.5774 (4)	0.5916 (6)	0.8749 (5)	0.061 (4)*	0.5
OW7	0.4729 (4)	0.4985 (7)	0.7954 (6)	0.091 (4)*	0.5
OW8	0.5092 (6)	−0.1354 (9)	0.3587 (8)	0.033 (5)*	0.25
OW80	0.5161 (7)	−0.1170 (12)	0.2995 (10)	0.072 (7)*	0.25
OW9	0.4479 (15)	0.657 (2)	0.989 (2)	0.065 (10)*	0.125

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1A	0.0494 (13)	0.0336 (13)	0.0394 (11)	0.0080 (11)	0.0271 (10)	0.0064 (10)
O3A	0.034 (3)	0.038 (3)	0.030 (2)	0.008 (2)	0.019 (2)	0.010 (2)
O5A	0.090 (4)	0.034 (3)	0.051 (3)	0.028 (3)	0.039 (3)	0.010 (3)
O3'A	0.059 (3)	0.023 (3)	0.025 (2)	0.014 (2)	0.021 (2)	0.006 (2)
O4'A	0.023 (3)	0.027 (3)	0.039 (3)	0.006 (2)	0.011 (2)	−0.003 (2)
O5'A	0.033 (3)	0.038 (3)	0.062 (3)	0.011 (3)	0.034 (2)	0.016 (3)
O2A	0.028 (3)	0.031 (3)	0.043 (3)	−0.009 (2)	0.020 (2)	−0.008 (2)
O4A	0.049 (3)	0.032 (3)	0.071 (3)	−0.009 (2)	0.047 (3)	−0.021 (3)
N1A	0.020 (3)	0.021 (3)	0.029 (3)	0.002 (3)	0.018 (3)	−0.002 (3)
N3A	0.025 (3)	0.024 (3)	0.040 (3)	−0.003 (3)	0.019 (3)	−0.012 (3)
C1'A	0.025 (4)	0.035 (5)	0.030 (4)	0.003 (3)	0.013 (3)	0.005 (3)
C2'A	0.035 (4)	0.034 (4)	0.020 (3)	0.005 (4)	0.015 (3)	0.000 (3)
C3'A	0.038 (5)	0.032 (5)	0.028 (4)	0.000 (4)	0.021 (3)	0.001 (3)
C4'A	0.028 (4)	0.027 (4)	0.043 (4)	0.007 (4)	0.020 (3)	0.000 (4)
C5'A	0.032 (4)	0.027 (4)	0.044 (4)	−0.001 (4)	0.023 (4)	0.000 (4)
C2A	0.028 (4)	0.033 (5)	0.020 (4)	−0.002 (4)	0.004 (3)	−0.007 (3)
C4A	0.024 (4)	0.033 (5)	0.033 (4)	0.000 (4)	0.012 (3)	0.002 (4)
C5A	0.022 (4)	0.028 (4)	0.030 (4)	0.004 (3)	0.016 (3)	−0.003 (3)
C6A	0.018 (4)	0.022 (4)	0.023 (3)	0.013 (3)	0.000 (3)	0.001 (3)
C7A	0.034 (4)	0.037 (5)	0.040 (4)	−0.010 (4)	0.020 (3)	−0.009 (4)
P1B	0.0313 (11)	0.0236 (11)	0.0462 (12)	−0.0021 (9)	0.0225 (9)	−0.0039 (10)
O3B	0.032 (3)	0.023 (3)	0.057 (3)	−0.006 (2)	0.029 (2)	−0.013 (2)
O5B	0.033 (3)	0.030 (3)	0.059 (3)	−0.008 (2)	0.029 (2)	−0.006 (2)
O3'B	0.025 (3)	0.023 (3)	0.038 (3)	−0.002 (2)	0.018 (2)	−0.005 (2)
O4'B	0.025 (3)	0.026 (3)	0.031 (2)	−0.010 (2)	0.011 (2)	−0.001 (2)
O5'B	0.037 (3)	0.025 (3)	0.041 (3)	−0.003 (2)	0.019 (2)	0.001 (2)
O2B	0.055 (4)	0.026 (3)	0.146 (5)	0.015 (3)	0.073 (4)	0.023 (3)
O4B	0.036 (3)	0.025 (3)	0.056 (3)	−0.001 (2)	0.030 (3)	0.012 (2)
N1B	0.026 (3)	0.019 (3)	0.040 (3)	−0.002 (3)	0.022 (3)	0.000 (3)
N3B	0.027 (3)	0.009 (3)	0.063 (4)	0.006 (3)	0.023 (3)	0.008 (3)
C1'B	0.032 (4)	0.025 (4)	0.036 (4)	0.010 (3)	0.020 (3)	0.004 (3)
C2'B	0.027 (4)	0.037 (5)	0.029 (4)	−0.002 (3)	0.018 (3)	0.000 (3)
C3'B	0.025 (4)	0.024 (4)	0.030 (4)	−0.010 (3)	0.013 (3)	−0.007 (3)
C4'B	0.020 (4)	0.023 (4)	0.032 (4)	−0.007 (3)	0.007 (3)	0.002 (3)
C5'B	0.036 (4)	0.026 (4)	0.030 (4)	−0.007 (4)	0.014 (3)	−0.003 (3)
C2B	0.036 (5)	0.027 (5)	0.057 (5)	−0.003 (4)	0.027 (4)	−0.009 (4)
C4B	0.020 (4)	0.034 (5)	0.025 (4)	0.008 (4)	0.008 (3)	−0.004 (3)
C5B	0.018 (4)	0.020 (4)	0.036 (4)	0.008 (3)	0.015 (3)	0.008 (3)
C6B	0.034 (4)	0.012 (4)	0.028 (3)	0.002 (3)	0.013 (3)	0.000 (3)
C7B	0.045 (5)	0.023 (4)	0.058 (5)	0.002 (4)	0.033 (4)	0.000 (4)
P1C	0.0558 (15)	0.0367 (14)	0.0803 (15)	−0.0066 (12)	0.0507 (13)	−0.0166 (13)
O3C	0.048 (3)	0.058 (4)	0.086 (4)	−0.008 (3)	0.044 (3)	−0.035 (3)
O5C	0.083 (4)	0.055 (4)	0.122 (5)	−0.002 (3)	0.073 (4)	0.009 (4)
O3'C	0.053 (3)	0.041 (3)	0.051 (3)	−0.003 (3)	0.037 (3)	−0.004 (3)
O4'C	0.037 (3)	0.044 (3)	0.039 (3)	−0.005 (3)	0.020 (2)	−0.010 (3)
O5'C	0.045 (3)	0.033 (3)	0.074 (3)	−0.010 (3)	0.038 (3)	−0.029 (3)
O2C	0.056 (4)	0.042 (3)	0.067 (3)	−0.006 (3)	0.048 (3)	−0.017 (3)
O4C	0.052 (3)	0.037 (3)	0.077 (4)	−0.003 (3)	0.047 (3)	−0.002 (3)
N1C	0.037 (4)	0.039 (4)	0.034 (3)	−0.010 (3)	0.027 (3)	−0.008 (3)
N3C	0.045 (4)	0.040 (4)	0.069 (4)	−0.004 (3)	0.046 (4)	−0.005 (3)
C1'C	0.034 (5)	0.051 (5)	0.032 (4)	−0.013 (4)	0.016 (4)	−0.011 (4)
C2'C	0.042 (5)	0.055 (6)	0.022 (4)	−0.014 (4)	0.017 (3)	−0.002 (4)
C3'C	0.038 (5)	0.044 (5)	0.045 (5)	−0.009 (4)	0.029 (4)	−0.011 (4)
C4'C	0.040 (5)	0.032 (4)	0.040 (4)	−0.012 (4)	0.032 (4)	−0.013 (4)
C5'C	0.030 (4)	0.036 (5)	0.056 (5)	−0.013 (4)	0.021 (4)	−0.026 (4)
C2C	0.041 (5)	0.040 (5)	0.051 (5)	−0.015 (4)	0.029 (4)	−0.018 (4)
C4C	0.039 (5)	0.033 (5)	0.050 (5)	−0.006 (4)	0.026 (4)	−0.010 (4)
C5C	0.035 (4)	0.038 (5)	0.035 (4)	−0.010 (4)	0.023 (4)	−0.003 (4)
C6C	0.030 (4)	0.038 (5)	0.037 (4)	0.006 (4)	0.018 (4)	−0.005 (4)
C7C	0.069 (6)	0.032 (5)	0.080 (5)	0.013 (4)	0.061 (5)	0.019 (4)
P1D	0.0398 (13)	0.0253 (12)	0.0525 (12)	0.0034 (10)	0.0311 (10)	0.0077 (10)
O3D	0.081 (4)	0.027 (3)	0.088 (4)	0.018 (3)	0.065 (3)	0.021 (3)
O5D	0.036 (3)	0.073 (4)	0.062 (3)	0.013 (3)	0.034 (3)	0.028 (3)
O3'D	0.028 (3)	0.095 (5)	0.044 (3)	−0.008 (3)	0.022 (2)	−0.011 (3)
O4'D	0.024 (3)	0.031 (3)	0.042 (3)	−0.006 (2)	0.018 (2)	−0.014 (2)
O5'D	0.037 (3)	0.036 (3)	0.083 (4)	−0.001 (3)	0.041 (3)	−0.012 (3)
O2D	0.048 (3)	0.023 (3)	0.041 (3)	−0.001 (2)	0.030 (2)	0.007 (2)
O4D	0.042 (3)	0.031 (3)	0.045 (3)	−0.005 (3)	0.024 (3)	−0.004 (2)
N1D	0.026 (3)	0.031 (4)	0.032 (3)	−0.002 (3)	0.019 (3)	−0.006 (3)
N3D	0.037 (4)	0.022 (3)	0.040 (3)	−0.004 (3)	0.029 (3)	−0.003 (3)
C1'D	0.032 (4)	0.037 (5)	0.033 (4)	0.000 (4)	0.016 (3)	0.016 (4)
C2'D	0.030 (4)	0.062 (5)	0.036 (4)	−0.005 (4)	0.018 (3)	−0.006 (4)
C3'D	0.028 (4)	0.034 (4)	0.032 (4)	−0.004 (4)	0.014 (3)	−0.004 (3)
C4'D	0.029 (4)	0.020 (4)	0.049 (4)	0.000 (3)	0.019 (4)	0.001 (4)
C5'D	0.036 (5)	0.055 (6)	0.068 (5)	−0.005 (4)	0.030 (4)	−0.031 (4)
C2D	0.029 (4)	0.043 (5)	0.024 (4)	−0.008 (4)	0.011 (3)	−0.013 (4)
C4D	0.029 (5)	0.033 (5)	0.031 (4)	−0.007 (4)	0.021 (4)	−0.005 (4)
C5D	0.028 (4)	0.024 (4)	0.035 (4)	−0.003 (4)	0.018 (3)	−0.005 (3)
C6D	0.035 (4)	0.029 (5)	0.032 (4)	−0.018 (4)	0.023 (3)	−0.006 (3)
C7D	0.049 (5)	0.027 (5)	0.060 (5)	−0.013 (4)	0.035 (4)	−0.001 (4)
P1E	0.0289 (12)	0.0261 (12)	0.0396 (11)	0.0018 (9)	0.0105 (9)	0.0100 (10)
O3E	0.029 (3)	0.030 (3)	0.030 (2)	−0.001 (2)	0.014 (2)	0.006 (2)
O5E	0.035 (3)	0.026 (3)	0.086 (4)	0.008 (2)	0.023 (3)	−0.001 (3)
O3'E	0.031 (3)	0.023 (3)	0.032 (2)	−0.001 (2)	0.009 (2)	−0.002 (2)
O4'E	0.045 (3)	0.102 (5)	0.026 (3)	−0.017 (3)	0.020 (3)	−0.004 (3)
O5'E	0.039 (3)	0.054 (4)	0.042 (3)	−0.009 (3)	0.005 (2)	0.028 (3)
O2E	0.055 (3)	0.049 (4)	0.040 (3)	−0.022 (3)	0.029 (3)	−0.011 (3)
O4E	0.093 (5)	0.053 (4)	0.134 (5)	−0.023 (4)	0.100 (4)	−0.037 (4)
N1E	0.031 (4)	0.044 (4)	0.044 (3)	−0.016 (3)	0.024 (3)	−0.008 (3)
N3E	0.054 (5)	0.057 (5)	0.059 (4)	−0.032 (4)	0.048 (4)	−0.032 (4)
C1'E	0.030 (4)	0.050 (5)	0.041 (4)	−0.014 (4)	0.012 (4)	0.003 (4)
C2'E	0.037 (4)	0.033 (4)	0.033 (4)	−0.010 (4)	0.019 (3)	−0.011 (4)
C3'E	0.026 (4)	0.024 (4)	0.027 (4)	0.001 (3)	0.016 (3)	0.006 (3)
C4'E	0.027 (4)	0.071 (6)	0.028 (4)	−0.018 (4)	0.008 (3)	0.011 (4)
C5'E	0.043 (5)	0.093 (7)	0.027 (4)	−0.009 (5)	0.018 (4)	0.014 (4)
C2E	0.039 (5)	0.059 (6)	0.032 (4)	−0.034 (5)	0.022 (4)	−0.020 (4)
C4E	0.076 (7)	0.045 (6)	0.067 (6)	−0.044 (5)	0.049 (5)	−0.046 (5)
C5E	0.039 (5)	0.046 (5)	0.043 (4)	−0.027 (4)	0.034 (4)	−0.019 (4)
C6E	0.043 (5)	0.042 (5)	0.032 (4)	−0.021 (4)	0.025 (4)	−0.008 (4)
C7E	0.050 (5)	0.046 (5)	0.058 (5)	−0.021 (4)	0.036 (4)	−0.025 (4)
P1F	0.0461 (14)	0.0305 (13)	0.0661 (14)	−0.0092 (11)	0.0377 (11)	−0.0166 (11)
O3F	0.073 (4)	0.029 (3)	0.077 (3)	−0.007 (3)	0.059 (3)	−0.005 (3)
O5F	0.038 (3)	0.048 (3)	0.110 (4)	0.002 (3)	0.052 (3)	−0.020 (3)
O3'F	0.018 (3)	0.042 (3)	0.062 (3)	0.000 (2)	0.016 (2)	−0.023 (3)
O4'F	0.026 (3)	0.035 (3)	0.037 (3)	0.004 (2)	0.016 (2)	−0.003 (2)
O5'F	0.036 (3)	0.025 (3)	0.048 (3)	−0.007 (2)	0.028 (2)	−0.010 (2)
O2F	0.051 (3)	0.054 (4)	0.044 (3)	0.019 (3)	0.032 (3)	0.023 (3)
O4F	0.029 (3)	0.029 (3)	0.042 (3)	0.004 (2)	0.017 (2)	−0.002 (2)
N1F	0.026 (3)	0.044 (4)	0.025 (3)	0.010 (3)	0.012 (3)	0.001 (3)
N3F	0.026 (3)	0.035 (4)	0.028 (3)	0.002 (3)	0.015 (3)	−0.002 (3)
C1'F	0.034 (4)	0.037 (5)	0.027 (4)	0.007 (4)	0.014 (3)	0.004 (3)
C2'F	0.032 (5)	0.057 (5)	0.031 (4)	0.013 (4)	0.007 (3)	−0.001 (4)
C3'F	0.025 (4)	0.032 (4)	0.028 (4)	0.006 (4)	0.011 (3)	−0.007 (3)
C4'F	0.020 (4)	0.033 (4)	0.027 (4)	0.013 (3)	0.012 (3)	0.000 (3)
C5'F	0.032 (4)	0.021 (4)	0.031 (4)	0.000 (3)	0.008 (3)	−0.005 (3)
C2F	0.031 (4)	0.044 (5)	0.028 (4)	0.012 (4)	0.020 (4)	−0.002 (4)
C4F	0.024 (4)	0.027 (4)	0.027 (4)	−0.001 (4)	0.014 (3)	−0.002 (3)
C5F	0.024 (4)	0.021 (4)	0.033 (4)	0.003 (3)	0.011 (3)	−0.005 (3)
C6F	0.038 (5)	0.030 (5)	0.024 (4)	−0.005 (4)	0.016 (3)	−0.002 (3)
C7F	0.044 (5)	0.025 (4)	0.047 (4)	0.003 (4)	0.030 (4)	0.001 (4)
P1G	0.0340 (12)	0.0466 (14)	0.0342 (11)	0.0033 (11)	0.0139 (10)	0.0132 (10)
O3G	0.027 (3)	0.056 (3)	0.044 (3)	−0.007 (2)	0.013 (2)	0.015 (3)
O5G	0.040 (3)	0.038 (3)	0.044 (3)	−0.001 (3)	0.016 (2)	0.012 (2)
O3'G	0.029 (3)	0.038 (3)	0.031 (3)	−0.001 (3)	0.009 (2)	0.009 (2)
O4'G	0.035 (3)	0.043 (3)	0.034 (3)	0.002 (3)	0.014 (2)	0.005 (2)
O5'G	0.041 (3)	0.044 (3)	0.034 (3)	0.007 (3)	0.013 (2)	0.006 (2)
O2G	0.038 (3)	0.036 (3)	0.105 (4)	0.004 (3)	0.039 (3)	0.021 (3)
O4G	0.049 (3)	0.034 (3)	0.062 (3)	−0.003 (3)	0.031 (3)	−0.005 (3)
N1G	0.027 (3)	0.040 (4)	0.036 (3)	−0.002 (3)	0.015 (3)	0.013 (3)
N3G	0.032 (4)	0.024 (4)	0.063 (4)	−0.001 (3)	0.026 (3)	0.012 (3)
C1'G	0.033 (4)	0.042 (5)	0.036 (4)	−0.005 (4)	0.018 (4)	0.012 (4)
C2'G	0.028 (4)	0.051 (5)	0.036 (4)	0.006 (4)	0.021 (3)	0.006 (4)
C3'G	0.027 (4)	0.040 (5)	0.028 (4)	0.005 (4)	0.011 (3)	0.014 (4)
C4'G	0.046 (5)	0.050 (5)	0.036 (4)	0.009 (4)	0.025 (4)	0.012 (4)
C5'G	0.035 (4)	0.031 (4)	0.034 (4)	0.003 (4)	0.007 (3)	0.007 (4)
C2G	0.029 (5)	0.036 (5)	0.048 (5)	−0.003 (4)	0.009 (4)	0.016 (4)
C4G	0.031 (5)	0.024 (4)	0.036 (4)	0.003 (4)	0.011 (4)	0.008 (3)
C5G	0.024 (4)	0.027 (4)	0.033 (4)	−0.005 (3)	0.017 (3)	0.000 (3)
C6G	0.046 (5)	0.023 (4)	0.028 (4)	0.000 (4)	0.017 (4)	0.005 (3)
C7G	0.064 (5)	0.032 (5)	0.047 (4)	0.008 (4)	0.039 (4)	−0.004 (4)
P1H	0.0326 (17)	0.027 (2)	0.0396 (15)	−0.0013 (14)	0.0247 (12)	−0.0055 (14)
O3H	0.043 (4)	0.028 (4)	0.040 (4)	0.006 (3)	0.028 (3)	0.001 (3)
O5H	0.040 (4)	0.037 (5)	0.063 (4)	0.010 (3)	0.040 (3)	0.004 (3)
O3'H	0.035 (4)	0.023 (4)	0.045 (4)	0.002 (3)	0.027 (3)	−0.003 (3)
O4'H	0.025 (3)	0.041 (4)	0.030 (3)	−0.001 (3)	0.014 (3)	−0.005 (3)
O5'H	0.025 (3)	0.046 (4)	0.039 (3)	0.006 (3)	0.019 (3)	−0.008 (3)
O2H	0.018 (5)	0.020 (4)	0.033 (5)	0.005 (3)	0.009 (5)	0.002 (3)
O4H	0.037 (5)	0.039 (5)	0.039 (6)	0.023 (4)	0.017 (5)	0.016 (4)
N1H	0.017 (4)	0.036 (5)	0.028 (4)	0.006 (3)	0.018 (3)	0.001 (3)
N3H	0.019 (5)	0.027 (5)	0.038 (6)	0.006 (3)	0.016 (5)	0.001 (4)
C1'H	0.026 (5)	0.043 (6)	0.027 (5)	0.005 (5)	0.015 (4)	0.010 (4)
C2'H	0.024 (5)	0.034 (5)	0.027 (5)	0.005 (4)	0.006 (4)	0.002 (4)
C3'H	0.019 (5)	0.028 (5)	0.029 (5)	0.003 (4)	0.012 (4)	−0.010 (4)
C4'H	0.018 (4)	0.031 (6)	0.032 (5)	0.006 (4)	0.017 (4)	−0.002 (4)
C5'H	0.019 (4)	0.049 (6)	0.029 (4)	0.001 (4)	0.005 (4)	−0.014 (4)
C2H	0.021 (5)	0.037 (6)	0.015 (5)	0.001 (5)	−0.001 (4)	−0.013 (4)
C4H	0.038 (6)	0.032 (6)	0.013 (5)	−0.004 (5)	0.000 (5)	0.002 (4)
C5H	0.022 (5)	0.029 (5)	0.026 (5)	0.008 (4)	0.007 (4)	0.004 (4)
C6H	0.025 (5)	0.040 (6)	0.018 (5)	−0.025 (5)	0.008 (4)	−0.010 (4)
C7H	0.040 (7)	0.037 (6)	0.043 (6)	−0.002 (6)	0.023 (6)	0.012 (5)
Na1	0.074 (3)	0.058 (3)	0.049 (3)	0.000	0.032 (2)	0.000
Na2	0.034 (2)	0.044 (3)	0.039 (2)	0.002 (2)	0.0193 (18)	−0.003 (2)
Na3	0.056 (2)	0.058 (2)	0.077 (2)	−0.0251 (17)	0.0457 (17)	−0.0348 (17)
Na4	0.0409 (17)	0.0312 (16)	0.0463 (16)	−0.0063 (13)	0.0280 (14)	−0.0107 (13)
Na5	0.027 (3)	0.019 (3)	0.047 (3)	−0.002 (3)	0.022 (3)	−0.002 (3)
Na6	0.032 (3)	0.032 (3)	0.034 (3)	0.001 (3)	0.017 (3)	0.005 (2)
Na60	0.039 (3)	0.022 (3)	0.039 (3)	0.002 (3)	0.007 (3)	0.002 (3)
Na7	0.039 (2)	0.040 (2)	0.051 (2)	−0.004 (2)	0.016 (2)	−0.0125 (19)
Na8	0.135 (8)	0.099 (7)	0.116 (6)	−0.001 (6)	0.067 (6)	0.008 (5)
Na9	0.083 (5)	0.057 (4)	0.075 (4)	0.012 (4)	0.038 (4)	−0.006 (4)
O1W	0.066 (4)	0.063 (4)	0.043 (3)	−0.034 (3)	0.017 (3)	−0.007 (3)
O2W	0.033 (3)	0.052 (3)	0.033 (3)	0.000 (2)	0.009 (2)	−0.005 (2)
O3W	0.055 (4)	0.032 (4)	0.053 (5)	−0.004 (3)	0.011 (4)	−0.011 (4)
O4W	0.033 (4)	0.029 (4)	0.041 (4)	0.003 (3)	0.014 (3)	−0.008 (3)
O5W	0.036 (3)	0.047 (3)	0.080 (3)	−0.014 (3)	0.025 (3)	−0.019 (3)
O7W	0.047 (5)	0.046 (5)	0.035 (4)	−0.024 (4)	0.019 (3)	−0.013 (3)
O8W	0.061 (4)	0.039 (3)	0.056 (3)	−0.023 (3)	0.031 (3)	−0.007 (3)
O9W	0.091 (4)	0.041 (3)	0.060 (3)	−0.023 (3)	0.055 (3)	−0.019 (3)
O10W	0.050 (3)	0.042 (3)	0.048 (3)	−0.021 (3)	0.030 (3)	−0.014 (2)
O11W	0.040 (3)	0.040 (3)	0.030 (2)	0.003 (2)	0.017 (2)	0.004 (2)
OW1	0.049 (3)	0.024 (3)	0.028 (2)	−0.002 (2)	0.012 (2)	0.007 (2)
OW2	0.126 (6)	0.089 (6)	0.112 (5)	−0.004 (5)	0.032 (5)	−0.011 (5)

Geometric parameters (Å, º)

P1A—O3'A	1.615 (4)	C3'G—H3'G	1.0000
P1A—O5'A	1.603 (4)	C4'G—C5'G	1.502 (9)
P1A—O3A	1.487 (3)	C4'G—H4'G	1.0000
P1A—O5A	1.471 (4)	C5'G—H5'M	0.9900
O3'A—C3'A	1.427 (5)	C5'G—H5'N	0.9900
O4'A—C4'A	1.432 (5)	C4G—C5G	1.443 (9)
O4'A—C1'A	1.442 (5)	C5G—C6G	1.338 (8)
O5'A—C5'A	1.450 (5)	C5G—C7G	1.484 (8)
O2A—C2A	1.236 (5)	C6G—H6G	0.9500
O2A—Na2	2.234 (5)	C7G—H7S	0.9800
O2A—Na20	2.335 (12)	C7G—H7T	0.9800
O4A—C4A	1.222 (5)	C7G—H7U	0.9800
N1A—C2A	1.372 (5)	P1H—O3'H	1.611 (4)
N1A—C6A	1.394 (5)	P1H—O5'H	1.601 (4)
N1A—C1'A	1.467 (5)	P1H—O3H	1.486 (4)
N3A—C2A	1.373 (5)	P1H—O5H	1.474 (4)
N3A—C4A	1.378 (6)	O3'H—C3'H	1.428 (5)
N3A—H3A	0.8801	O4'H—C4'H	1.430 (5)
C1'A—C2'A	1.534 (6)	O4'H—C1'H	1.448 (5)
C1'A—H1'A	1.0000	O5'H—C5'H	1.449 (5)
C2'A—C3'A	1.521 (6)	O2H—C2H	1.238 (5)
C2'A—H2'A	0.9900	O4H—C4H	1.222 (5)
C2'A—H2'B	0.9900	N1H—C2H	1.371 (6)
C3'A—C4'A	1.504 (6)	N1H—C6H	1.394 (5)
C3'A—H3'A	1.0000	N1H—C1'H	1.466 (5)
C4'A—C5'A	1.486 (6)	N3H—C2H	1.374 (6)
C4'A—H4'A	1.0000	N3H—C4H	1.377 (6)
C5'A—H5'A	0.9900	N3H—H3H	0.8801
C5'A—H5'B	0.9900	C1'H—C2'H	1.533 (6)
C4A—C5A	1.461 (6)	C1'H—H1'H	1.0000
C5A—C6A	1.334 (6)	C2'H—C3'H	1.520 (6)
C5A—C7A	1.501 (6)	C2'H—H2'O	0.9900
C6A—H6A	0.9500	C2'H—H2'P	0.9900
C7A—H7A	0.9800	C3'H—C4'H	1.506 (6)
C7A—H7B	0.9800	C3'H—H3'H	1.0000
C7A—H7C	0.9800	C4'H—C5'H	1.486 (7)
P1B—O3'B	1.615 (4)	C4'H—H4'H	1.0000
P1B—O5'B	1.607 (4)	C5'H—H5'O	0.9900
P1B—O3B	1.499 (4)	C5'H—H5'P	0.9900
P1B—O5B	1.475 (4)	C4H—C5H	1.461 (6)
O5B—Na3	2.343 (5)	C5H—C6H	1.331 (6)
O3'B—C3'B	1.430 (7)	C5H—C7H	1.501 (6)
O4'B—C4'B	1.432 (7)	C6H—H6H	0.9500
O4'B—C1'B	1.441 (7)	C7H—H7V	0.9800
O5'B—C5'B	1.465 (7)	C7H—H7X	0.9800
O2B—C2B	1.224 (7)	C7H—H7Y	0.9800
O2B—Na6	2.338 (7)	P1I—O5I	1.475 (4)
O2B—Na60^i	2.904 (8)	P1I—O3I	1.487 (4)
O4B—C4B	1.227 (7)	P1I—O5'I	1.599 (4)
N1B—C2B	1.376 (8)	P1I—O3'I	1.612 (4)
N1B—C6B	1.378 (7)	O3'I—C3'I	1.428 (5)
N1B—C1'B	1.441 (7)	O4'I—C4'I	1.431 (5)
N3B—C4B	1.379 (7)	O4'I—C1'I	1.444 (6)
N3B—C2B	1.387 (8)	O5'I—C5'I	1.447 (6)
N3B—H3B	0.8798	O2I—C2I	1.237 (6)
C1'B—C2'B	1.569 (8)	O4I—C4I	1.222 (6)
C1'B—H1'B	1.0000	N1I—C2I	1.372 (6)
C2'B—C3'B	1.496 (8)	N1I—C6I	1.396 (6)
C2'B—H2'C	0.9900	N1I—C1'I	1.469 (6)
C2'B—H2'D	0.9900	N3I—C2I	1.374 (6)
C3'B—C4'B	1.517 (8)	N3I—C4I	1.378 (6)
C3'B—H3'B	1.0000	N3I—H3I	0.8916
C4'B—C5'B	1.472 (8)	C1'I—C2'I	1.532 (6)
C4'B—H4'B	1.0000	C1'I—H1'I	1.0000
C5'B—H5'C	0.9900	C2'I—C3'I	1.520 (6)
C5'B—H5'D	0.9900	C2'I—H2'Q	0.9900
C4B—C5B	1.449 (8)	C2'I—H2'R	0.9900
C5B—C6B	1.342 (7)	C3'I—C4'I	1.506 (6)
C5B—C7B	1.488 (7)	C3'I—H3'I	1.0000
C6B—H6B	0.9500	C4'I—C5'I	1.488 (7)
C7B—H7D	0.9800	C4'I—H4'I	1.0000
C7B—H7E	0.9800	C5'I—H5'Q	0.9900
C7B—H7F	0.9800	C5'I—H5'R	0.9900
P1C—O3'C	1.601 (5)	C4I—C5I	1.462 (7)
P1C—O5'C	1.634 (5)	C5I—C6I	1.333 (6)
P1C—O3C	1.491 (5)	C5I—C7I	1.501 (6)
P1C—O5C	1.449 (5)	C6I—H6I	0.9500
P1C—Na60	3.444 (5)	C7I—H71	0.9800
O5C—Na60	2.085 (7)	C7I—H72	0.9800
O3'C—C3'C	1.424 (8)	C7I—H73	0.9800
O4'C—C4'C	1.451 (7)	Na1—O1W^iii	2.402 (4)
O4'C—C1'C	1.456 (7)	Na1—O1W	2.402 (4)
O4'C—Na3	2.547 (6)	Na1—O2W^iii	2.570 (5)
O5'C—C5'C	1.444 (8)	Na1—O2W	2.570 (5)
O2C—C2C	1.232 (8)	Na1—O3W	2.633 (7)
O2C—Na4	2.385 (5)	Na1—O3W^iii	2.633 (7)
O2C—Na3	2.679 (6)	Na1—O3X^iii	2.48 (2)
O4C—C4C	1.225 (7)	Na1—O3X	2.48 (2)
N1C—C2C	1.373 (8)	Na1—O30X^iv	2.82 (2)
N1C—C6C	1.383 (7)	Na1—O30X^v	2.82 (2)
N1C—C1'C	1.456 (8)	Na2—O1W	2.398 (6)
N3C—C2C	1.363 (8)	Na2—O2W	2.330 (5)
N3C—C4C	1.374 (8)	Na2—O3W	2.410 (8)
N3C—H3C	0.8799	Na2—O4W	2.342 (6)
C1'C—C2'C	1.523 (9)	Na2—O5W	2.707 (7)
C1'C—H1'C	1.0000	Na20—O1W	2.785 (14)
C2'C—C3'C	1.523 (9)	Na20—O2W	2.758 (14)
C2'C—H2'E	0.9900	Na20—O3X	2.46 (3)
C2'C—H2'F	0.9900	Na20—O4X	2.47 (3)
C3'C—C4'C	1.509 (9)	Na20—O6X	2.43 (3)
C3'C—H3'C	1.0000	Na3—O5W	2.321 (5)
C4'C—C5'C	1.485 (8)	Na3—O7W	2.647 (6)
C4'C—H4'C	1.0000	Na3—O7X	2.42 (4)
C5'C—H5'E	0.9900	Na3—O8W	2.306 (5)
C5'C—H5'F	0.9900	Na4—O8W	2.386 (5)
C4C—C5C	1.460 (9)	Na4—O9W	2.316 (5)
C5C—C6C	1.324 (8)	Na4—O10W	2.349 (5)
C5C—C7C	1.511 (8)	Na4—O11W	2.344 (4)
C6C—H6C	0.9500	Na5—O5D^ii	2.625 (6)
C7C—H7G	0.9800	Na5—O11W	2.431 (6)
C7C—H7H	0.9800	Na5—O12W	2.390 (13)
C7C—H7I	0.9800	Na5—O13W	2.459 (11)
P1D—O3'D	1.613 (4)	Na5—O14W	2.354 (10)
P1D—O5'D	1.579 (5)	Na6—O19W	2.306 (18)
P1D—O3D	1.484 (5)	Na6—O15W	2.345 (10)
P1D—O5D	1.469 (5)	Na6—O16W	2.406 (15)
O3'D—C3'D	1.432 (7)	Na6—O17W	2.370 (8)
O4'D—C4'D	1.425 (7)	Na6—O18W	2.423 (10)
O4'D—C1'D	1.436 (7)	Na60—O2B^i	2.904 (8)
O5'D—C5'D	1.436 (7)	Na60—O17w^i	2.331 (9)
O2D—C2D	1.214 (7)	Na60—O18w^i	2.373 (10)
O4D—C4D	1.220 (7)	Na60—O16X	2.533 (10)
O4D—Na4	2.393 (5)	Na60—O19X	2.397 (14)
N1D—C2D	1.402 (8)	Na7—O16W	2.422 (14)
N1D—C6D	1.405 (8)	Na7—O20W	2.335 (14)
N1D—C1'D	1.464 (8)	Na7—O21W	2.365 (12)
N3D—C2D	1.383 (8)	Na7—O22W	2.451 (14)
N3D—C4D	1.388 (8)	Na7—O16x	2.451 (10)
N3D—H3D	0.8800	Na7—O19x	2.378 (14)
C1'D—C2'D	1.525 (8)	Na7—O19W	2.146 (18)
C1'D—H1'D	1.0000	Na7—O20X	2.513 (17)
C2'D—C3'D	1.516 (8)	Na7—O21X	2.63 (2)
C2'D—H2'G	0.9900	Na7—O22X	2.34 (3)
C2'D—H2'H	0.9900	Na7—O23X	2.51 (2)
C3'D—C4'D	1.515 (8)	Na7—O24X	2.63 (2)
C3'D—H3'D	1.0000	Na70—o19W	2.74 (2)
C4'D—C5'D	1.476 (8)	Na70—o20Y	2.40 (2)
C4'D—H4'D	1.0000	Na70—o21Y	2.57 (3)
C5'D—H5'G	0.9900	Na70—o22Y	2.358 (18)
C5'D—H5'H	0.9900	Na70—o23Y	2.48 (2)
C4D—C5D	1.426 (8)	Na70—o24Y	2.429 (15)
C5D—C6D	1.315 (8)	Na70—O21X	1.87 (2)
C5D—C7D	1.502 (8)	Na70—O16X	1.888 (15)
C6D—H6D	0.9500	Na70—O20X	1.92 (2)
C7D—H7J	0.9800	Na70—O23X	2.60 (2)
C7D—H7K	0.9800	Na70—O19X	2.864 (18)
C7D—H7L	0.9800	Na70—O22X	2.86 (3)
P1E—O3'E	1.605 (4)	Na8—O21W	2.212 (15)
P1E—O5'E	1.610 (4)	Na8—O22W	2.492 (16)
P1E—O3E	1.500 (4)	Na8—O25W	2.61 (2)
P1E—O5E	1.477 (5)	Na8—O26W	2.174 (14)
O3'E—C3'E	1.454 (6)	Na8—O27W	2.303 (17)
O4'E—C4'E	1.416 (8)	Na8—O29W^iii	2.899 (15)
O4'E—C1'E	1.428 (7)	Na80—O4E^vi	2.198 (13)
O5'E—C5'E	1.458 (7)	Na80—O20X	2.44 (2)
O5'E—Na5	2.690 (7)	Na80—O21X	2.44 (2)
O2E—C2E	1.233 (8)	Na80—O25X	2.43 (2)
O4E—C4E	1.239 (9)	Na80—O26X	2.40 (3)
O4E—Na80^ii	2.198 (13)	Na81—O20Y	2.17 (2)
N1E—C6E	1.365 (8)	Na81—O21Y	2.322 (19)
N1E—C2E	1.401 (8)	Na81—O22Y	2.507 (17)
N1E—C1'E	1.450 (8)	Na81—O25Y	2.66 (2)
N3E—C2E	1.361 (9)	Na81—O26Y	2.27 (2)
N3E—C4E	1.403 (9)	Na9—O3F^iii	2.388 (8)
N3E—H3E	0.8801	Na9—o26x	2.79 (3)
C1'E—C2'E	1.533 (8)	Na9—O28W	2.361 (17)
C1'E—H1'E	1.0000	Na9—O29W	2.331 (14)
C2'E—C3'E	1.494 (8)	Na9—O30W	2.311 (12)
C2'E—H2'I	0.9900	Na9—O31W	2.30 (3)
C2'E—H2'J	0.9900	Na9—O27W^iii	2.600 (17)
C3'E—C4'E	1.533 (8)	Na90—O5F^iii	2.724 (18)
C3'E—H3'E	1.0000	Na90—O29W^iii	2.43 (2)
C4'E—C5'E	1.469 (8)	Na90—O25X	2.81 (3)
C4'E—H4'E	1.0000	Na90—O28X	2.58 (4)
C5'E—Na5	3.048 (9)	Na90—O29X	2.46 (3)
C5'E—H5'I	0.9900	Na90—O30X	2.39 (3)
C5'E—H5'J	0.9900	Na90—O26X	2.76 (3)
C4E—C5E	1.443 (9)	Na91—O5F^iii	2.501 (10)
C5E—C6E	1.320 (9)	Na91—O25Y	2.54 (2)
C5E—C7E	1.482 (9)	Na91—O28Y	2.95 (3)
C6E—H6E	0.9500	Na91—O27W^iii	2.562 (19)
C7E—H7M	0.9800	Na91—O28W^iii	2.515 (17)
C7E—H7N	0.9800	Na91—O29W^iii	2.407 (16)
C7E—H7O	0.9800	Na1—Na2	3.338 (3)
P1F—O3'F	1.623 (4)	Na1—Na2^iii	3.338 (3)
P1F—O5'F	1.601 (4)	Na1—Na20	3.254 (11)
P1F—O3F	1.483 (5)	Na1—Na20^iii	3.254 (11)
P1F—O5F	1.496 (5)	Na3—Na4	3.467 (4)
P1F—Na9^iii	3.186 (6)	Na5—Na6^iv	5.001 (7)
O3F—Na9^iii	2.388 (8)	Na5—Na6^vii	4.031 (7)
O5F—Na91^iii	2.501 (10)	Na6—Na6^i	3.154 (9)
O5F—Na90^iii	2.724 (18)	Na6—Na7	3.320 (6)
O3'F—C3'F	1.433 (7)	Na6—Na70	4.094 (13)
O3'F—Na8	2.598 (10)	Na60—Na6^i	3.182 (7)
O4'F—C4'F	1.422 (6)	Na60—Na7	3.470 (6)
O4'F—C1'F	1.452 (7)	Na60—Na70	3.650 (12)
O5'F—C5'F	1.440 (7)	Na60—Na60^i	3.815 (10)
O2F—C2F	1.221 (7)	Na7—Na8	3.521 (9)
O4F—C4F	1.227 (7)	Na7—Na80	3.653 (11)
N1F—C2F	1.381 (8)	Na7—Na81	3.899 (10)
N1F—C6F	1.401 (8)	Na70—Na8	3.724 (14)
N1F—C1'F	1.468 (8)	Na70—Na80	2.699 (16)
N3F—C2F	1.363 (8)	Na70—Na81	3.091 (15)
N3F—C4F	1.393 (8)	Na8—Na90	4.44 (2)
N3F—H3F	0.8801	Na80—Na90	4.01 (2)
C1'F—C2'F	1.533 (9)	Na81—Na90	3.57 (2)
C1'F—H1'F	1.0000	Na81—Na91	4.263 (14)
C2'F—C3'F	1.520 (8)	Na90—Na90^iii	2.61 (4)
C2'F—H2'K	0.9900	Na91—Na91^iii	1.480 (18)
C2'F—H2'L	0.9900	O1W—H1W	0.8401
C3'F—C4'F	1.512 (8)	O1W—H2W	0.8404
C3'F—H3'F	1.0000	O2W—H3W	0.8398
C4'F—C5'F	1.475 (7)	O2W—H4W	0.8404
C4'F—H4'F	1.0000	O3W—H5W	0.8406
C5'F—H5'K	0.9900	O3W—H6W	0.8410
C5'F—H5'L	0.9900	O4W—H7W	0.8399
C4F—C5F	1.437 (8)	O4W—H8W	0.8399
C5F—C6F	1.327 (8)	O5W—H9W	0.8400
C5F—C7F	1.493 (8)	O5W—H10W	0.8401
C6F—H6F	0.9500	O7W—H13W	0.8401
C7F—H7P	0.9800	O7W—H14W	0.8397
C7F—H7Q	0.9800	O8W—H15W	0.8399
C7F—H7R	0.9800	O8W—H16W	0.8399
P1G—O3'G	1.616 (5)	O9W—H17W	0.8403
P1G—O5'G	1.603 (4)	O9W—H18W	0.8398
P1G—O3G	1.489 (4)	O10W—H19W	0.8406
P1G—O5G	1.483 (5)	O10W—H20W	0.8406
O3'G—C3'G	1.431 (7)	O11W—H21W	0.8401
O4'G—C1'G	1.418 (7)	O11W—H21X	0.8415
O4'G—C4'G	1.440 (8)	O11W—H22W	0.8402
O5'G—C5'G	1.442 (7)	O16W—O17W^i	1.347 (13)
O2G—C2G	1.229 (8)	O17W—O16W^i	1.347 (14)
O2G—Na81	2.363 (10)	O17W—Na6^i	1.820 (9)
O2G—Na9	2.437 (9)	O18W—Na6^i	2.349 (10)
O2G—Na80	2.734 (12)	O27W—O29W^iii	0.975 (17)
O4G—C4G	1.236 (7)	O27W—Na9^iii	2.600 (17)
N1G—C6G	1.380 (7)	O29W—O27W^iii	0.975 (17)
N1G—C2G	1.388 (8)	O29W—Na8^iii	2.899 (15)
N1G—C1'G	1.462 (8)	O16X—O23X	1.58 (2)
N3G—C2G	1.351 (8)	O30X—Na1^viii	2.82 (2)
N3G—C4G	1.379 (8)	OW1—HW1	0.8404
N3G—H3G	0.8798	OW1—HW2	0.8399
C1'G—C2'G	1.546 (9)	OW2—HW3	0.8401
C1'G—H1'G	1.0000	OW2—HW4	0.8402
C2'G—C3'G	1.510 (9)	OW3—OW30	1.339 (16)
C2'G—H2'M	0.9900	OW30—OW3^iii	1.339 (16)
C2'G—H2'N	0.9900	OW8—OW80	1.42 (2)
C3'G—C4'G	1.487 (8)
O5A—P1A—O3'A—C3'A	168.1 (3)	O4E—C4E—C5E—C6E	−176.2 (8)
O3A—P1A—O3'A—C3'A	−60.6 (4)	N3E—C4E—C5E—C6E	5.0 (10)
O5'A—P1A—O3'A—C3'A	54.0 (3)	O4E—C4E—C5E—C7E	2.7 (12)
O5A—P1A—O5'A—C5'A	−169.5 (4)	N3E—C4E—C5E—C7E	−176.1 (6)
O3A—P1A—O5'A—C5'A	60.1 (4)	C4E—C5E—C6E—N1E	1.0 (10)
O3'A—P1A—O5'A—C5'A	−55.2 (4)	C7E—C5E—C6E—N1E	−177.9 (6)
C4'A—O4'A—C1'A—N1A	−140.7 (4)	C2E—N1E—C6E—C5E	−6.0 (10)
C4'A—O4'A—C1'A—C2'A	−15.8 (5)	C1'E—N1E—C6E—C5E	176.8 (6)
C2A—N1A—C1'A—O4'A	−79.1 (5)	O5F—P1F—O3F—Na9^iii	7.6 (4)
C6A—N1A—C1'A—O4'A	90.2 (5)	O5'F—P1F—O3F—Na9^iii	131.2 (3)
C2A—N1A—C1'A—C2'A	161.3 (5)	O3'F—P1F—O3F—Na9^iii	−114.7 (3)
C6A—N1A—C1'A—C2'A	−29.3 (6)	O3F—P1F—O5F—Na91^iii	−23.0 (5)
O4'A—C1'A—C2'A—C3'A	−13.5 (5)	O5'F—P1F—O5F—Na91^iii	−148.3 (4)
N1A—C1'A—C2'A—C3'A	105.5 (5)	O3'F—P1F—O5F—Na91^iii	101.4 (4)
P1A—O3'A—C3'A—C4'A	−62.3 (5)	Na9^iii—P1F—O5F—Na91^iii	−17.4 (4)
P1A—O3'A—C3'A—C2'A	−178.0 (4)	O3F—P1F—O5F—Na90^iii	−7.1 (6)
C1'A—C2'A—C3'A—O3'A	157.0 (4)	O5'F—P1F—O5F—Na90^iii	−132.3 (5)
C1'A—C2'A—C3'A—C4'A	36.0 (5)	O3'F—P1F—O5F—Na90^iii	117.4 (5)
C1'A—O4'A—C4'A—C5'A	160.5 (4)	Na9^iii—P1F—O5F—Na90^iii	−1.5 (5)
C1'A—O4'A—C4'A—C3'A	39.0 (5)	O3F—P1F—O3'F—C3'F	−69.6 (5)
O3'A—C3'A—C4'A—O4'A	−172.0 (4)	O5F—P1F—O3'F—C3'F	160.7 (4)
C2'A—C3'A—C4'A—O4'A	−47.1 (5)	O5'F—P1F—O3'F—C3'F	48.4 (5)
O3'A—C3'A—C4'A—C5'A	65.0 (6)	Na9^iii—P1F—O3'F—C3'F	−118.7 (4)
C2'A—C3'A—C4'A—C5'A	−170.1 (4)	O3F—P1F—O3'F—Na8	81.5 (4)
P1A—O5'A—C5'A—C4'A	57.9 (5)	O5F—P1F—O3'F—Na8	−48.2 (4)
O4'A—C4'A—C5'A—O5'A	−173.9 (4)	O5'F—P1F—O3'F—Na8	−160.5 (3)
C3'A—C4'A—C5'A—O5'A	−58.2 (5)	Na9^iii—P1F—O3'F—Na8	32.3 (4)
Na2—O2A—C2A—N1A	65.2 (11)	O3F—P1F—O5'F—C5'F	71.2 (4)
Na2—O2A—C2A—N3A	−116.3 (8)	O5F—P1F—O5'F—C5'F	−158.4 (4)
C6A—N1A—C2A—O2A	−174.5 (5)	O3'F—P1F—O5'F—C5'F	−46.8 (5)
C1'A—N1A—C2A—O2A	−5.0 (8)	Na9^iii—P1F—O5'F—C5'F	118.1 (4)
C6A—N1A—C2A—N3A	6.9 (8)	C4'F—O4'F—C1'F—N1F	−150.9 (5)
C1'A—N1A—C2A—N3A	176.4 (5)	C4'F—O4'F—C1'F—C2'F	−24.9 (6)
C4A—N3A—C2A—O2A	178.2 (6)	C2F—N1F—C1'F—O4'F	−86.7 (6)
C4A—N3A—C2A—N1A	−3.2 (9)	C6F—N1F—C1'F—O4'F	81.1 (7)
C2A—N3A—C4A—O4A	−179.0 (6)	C2F—N1F—C1'F—C2'F	153.3 (5)
C2A—N3A—C4A—C5A	−1.8 (9)	C6F—N1F—C1'F—C2'F	−39.0 (8)
O4A—C4A—C5A—C6A	−179.7 (6)	O4'F—C1'F—C2'F—C3'F	−3.8 (7)
N3A—C4A—C5A—C6A	3.1 (8)	N1F—C1'F—C2'F—C3'F	115.6 (6)
O4A—C4A—C5A—C7A	1.9 (10)	P1F—O3'F—C3'F—C4'F	−61.3 (5)
N3A—C4A—C5A—C7A	−175.3 (5)	Na8—O3'F—C3'F—C4'F	151.4 (4)
C4A—C5A—C6A—N1A	0.5 (9)	P1F—O3'F—C3'F—C2'F	−175.5 (5)
C7A—C5A—C6A—N1A	178.8 (5)	Na8—O3'F—C3'F—C2'F	37.2 (8)
C2A—N1A—C6A—C5A	−5.8 (8)	C1'F—C2'F—C3'F—O3'F	147.2 (5)
C1'A—N1A—C6A—C5A	−174.8 (5)	C1'F—C2'F—C3'F—C4'F	29.0 (6)
O3B—P1B—O5B—Na3	94.3 (7)	C1'F—O4'F—C4'F—C5'F	164.1 (5)
O5'B—P1B—O5B—Na3	−31.1 (8)	C1'F—O4'F—C4'F—C3'F	43.8 (6)
O3'B—P1B—O5B—Na3	−141.5 (7)	O3'F—C3'F—C4'F—O4'F	−169.0 (4)
O5B—P1B—O3'B—C3'B	163.8 (4)	C2'F—C3'F—C4'F—O4'F	−45.7 (6)
O3B—P1B—O3'B—C3'B	−66.5 (4)	O3'F—C3'F—C4'F—C5'F	68.4 (6)
O5'B—P1B—O3'B—C3'B	50.4 (4)	C2'F—C3'F—C4'F—C5'F	−168.3 (5)
O5B—P1B—O5'B—C5'B	−164.9 (4)	P1F—O5'F—C5'F—C4'F	54.6 (6)
O3B—P1B—O5'B—C5'B	64.5 (5)	O4'F—C4'F—C5'F—O5'F	−177.0 (5)
O3'B—P1B—O5'B—C5'B	−52.1 (4)	C3'F—C4'F—C5'F—O5'F	−61.6 (6)
C4'B—O4'B—C1'B—N1B	−148.5 (5)	C4F—N3F—C2F—O2F	175.5 (6)
C4'B—O4'B—C1'B—C2'B	−22.8 (6)	C4F—N3F—C2F—N1F	−3.4 (9)
C2B—N1B—C1'B—O4'B	−133.3 (5)	C6F—N1F—C2F—O2F	−174.6 (6)
C6B—N1B—C1'B—O4'B	49.7 (7)	C1'F—N1F—C2F—O2F	−6.7 (9)
C2B—N1B—C1'B—C2'B	107.9 (7)	C6F—N1F—C2F—N3F	4.2 (8)
C6B—N1B—C1'B—C2'B	−69.0 (7)	C1'F—N1F—C2F—N3F	172.2 (5)
O4'B—C1'B—C2'B—C3'B	−6.5 (6)	C2F—N3F—C4F—O4F	−175.3 (6)
N1B—C1'B—C2'B—C3'B	113.1 (6)	C2F—N3F—C4F—C5F	1.5 (9)
P1B—O3'B—C3'B—C2'B	−173.0 (4)	O4F—C4F—C5F—C6F	176.1 (6)
P1B—O3'B—C3'B—C4'B	−59.4 (6)	N3F—C4F—C5F—C6F	−0.4 (8)
C1'B—C2'B—C3'B—O3'B	149.5 (5)	O4F—C4F—C5F—C7F	−5.1 (10)
C1'B—C2'B—C3'B—C4'B	31.1 (6)	N3F—C4F—C5F—C7F	178.4 (5)
C1'B—O4'B—C4'B—C5'B	165.6 (5)	C4F—C5F—C6F—N1F	1.6 (9)
C1'B—O4'B—C4'B—C3'B	43.3 (6)	C7F—C5F—C6F—N1F	−177.1 (5)
O3'B—C3'B—C4'B—O4'B	−168.9 (5)	C2F—N1F—C6F—C5F	−3.7 (9)
C2'B—C3'B—C4'B—O4'B	−46.5 (6)	C1'F—N1F—C6F—C5F	−171.0 (6)
O3'B—C3'B—C4'B—C5'B	66.2 (7)	O5G—P1G—O3'G—C3'G	164.2 (4)
C2'B—C3'B—C4'B—C5'B	−171.4 (5)	O3G—P1G—O3'G—C3'G	−65.4 (4)
P1B—O5'B—C5'B—C4'B	59.1 (6)	O5'G—P1G—O3'G—C3'G	51.9 (4)
O4'B—C4'B—C5'B—O5'B	−179.4 (4)	O5G—P1G—O5'G—C5'G	−166.0 (4)
C3'B—C4'B—C5'B—O5'B	−62.3 (6)	O3G—P1G—O5'G—C5'G	64.8 (5)
Na60^i—O2B—C2B—N1B	−101.6 (7)	O3'G—P1G—O5'G—C5'G	−52.6 (5)
Na60^i—O2B—C2B—N3B	80.7 (7)	C4'G—O4'G—C1'G—N1G	−139.8 (5)
C6B—N1B—C2B—O2B	177.5 (6)	C4'G—O4'G—C1'G—C2'G	−16.1 (6)
C1'B—N1B—C2B—O2B	0.4 (10)	C6G—N1G—C1'G—O4'G	48.4 (7)
C6B—N1B—C2B—N3B	−4.7 (9)	C2G—N1G—C1'G—O4'G	−131.5 (6)
C1'B—N1B—C2B—N3B	178.3 (5)	C6G—N1G—C1'G—C2'G	−70.9 (8)
C4B—N3B—C2B—O2B	−175.5 (6)	C2G—N1G—C1'G—C2'G	109.2 (7)
C4B—N3B—C2B—N1B	6.6 (9)	O4'G—C1'G—C2'G—C3'G	−11.8 (6)
C2B—N3B—C4B—O4B	177.1 (6)	N1G—C1'G—C2'G—C3'G	107.1 (6)
C2B—N3B—C4B—C5B	−5.3 (9)	P1G—O3'G—C3'G—C4'G	−62.8 (6)
O4B—C4B—C5B—C6B	179.6 (6)	P1G—O3'G—C3'G—C2'G	−177.5 (4)
N3B—C4B—C5B—C6B	2.1 (8)	C1'G—C2'G—C3'G—O3'G	153.5 (5)
O4B—C4B—C5B—C7B	−1.6 (9)	C1'G—C2'G—C3'G—C4'G	34.0 (6)
N3B—C4B—C5B—C7B	−179.0 (5)	C1'G—O4'G—C4'G—C3'G	38.3 (6)
C4B—C5B—C6B—N1B	−0.9 (9)	C1'G—O4'G—C4'G—C5'G	159.7 (5)
C7B—C5B—C6B—N1B	−179.7 (5)	O3'G—C3'G—C4'G—O4'G	−167.9 (5)
C2B—N1B—C6B—C5B	2.3 (9)	C2'G—C3'G—C4'G—O4'G	−45.2 (6)
C1'B—N1B—C6B—C5B	179.2 (6)	O3'G—C3'G—C4'G—C5'G	67.9 (7)
O3C—P1C—O5C—Na60	5.3 (11)	C2'G—C3'G—C4'G—C5'G	−169.4 (5)
O3'C—P1C—O5C—Na60	131.7 (9)	P1G—O5'G—C5'G—C4'G	56.9 (6)
O5'C—P1C—O5C—Na60	−118.0 (9)	O4'G—C4'G—C5'G—O5'G	−177.4 (5)
O5C—P1C—O3'C—C3'C	161.8 (4)	C3'G—C4'G—C5'G—O5'G	−60.7 (7)
O3C—P1C—O3'C—C3'C	−65.8 (5)	Na81—O2G—C2G—N3G	−141.9 (12)
O5'C—P1C—O3'C—C3'C	49.5 (4)	Na9—O2G—C2G—N3G	0.8 (11)
Na60—P1C—O3'C—C3'C	174.9 (4)	Na80—O2G—C2G—N3G	−105.0 (9)
O5C—P1C—O5'C—C5'C	−162.2 (4)	Na81—O2G—C2G—N1G	39.9 (18)
O3C—P1C—O5'C—C5'C	67.6 (5)	Na9—O2G—C2G—N1G	−177.4 (5)
O3'C—P1C—O5'C—C5'C	−48.6 (5)	Na80—O2G—C2G—N1G	76.8 (10)
Na60—P1C—O5'C—C5'C	−177.1 (4)	C4G—N3G—C2G—O2G	−177.6 (6)
C4'C—O4'C—C1'C—N1C	−147.1 (5)	C4G—N3G—C2G—N1G	0.6 (10)
Na3—O4'C—C1'C—N1C	72.5 (5)	C6G—N1G—C2G—O2G	177.4 (6)
C4'C—O4'C—C1'C—C2'C	−20.5 (6)	C1'G—N1G—C2G—O2G	−2.6 (10)
Na3—O4'C—C1'C—C2'C	−160.9 (4)	C6G—N1G—C2G—N3G	−0.8 (9)
C2C—N1C—C1'C—O4'C	−79.5 (7)	C1'G—N1G—C2G—N3G	179.1 (5)
C6C—N1C—C1'C—O4'C	86.9 (7)	C2G—N3G—C4G—O4G	−179.4 (6)
C2C—N1C—C1'C—C2'C	160.0 (6)	C2G—N3G—C4G—C5G	0.4 (9)
C6C—N1C—C1'C—C2'C	−33.6 (8)	O4G—C4G—C5G—C6G	178.7 (6)
O4'C—C1'C—C2'C—C3'C	−8.6 (6)	N3G—C4G—C5G—C6G	−1.1 (9)
N1C—C1'C—C2'C—C3'C	111.6 (6)	O4G—C4G—C5G—C7G	−1.6 (10)
P1C—O3'C—C3'C—C4'C	−62.7 (6)	N3G—C4G—C5G—C7G	178.7 (5)
P1C—O3'C—C3'C—C2'C	−175.3 (5)	C4G—C5G—C6G—N1G	0.9 (9)
C1'C—C2'C—C3'C—O3'C	150.6 (5)	C7G—C5G—C6G—N1G	−178.8 (6)
C1'C—C2'C—C3'C—C4'C	33.0 (6)	C2G—N1G—C6G—C5G	0.1 (9)
C1'C—O4'C—C4'C—C5'C	161.7 (5)	C1'G—N1G—C6G—C5G	−179.8 (6)
Na3—O4'C—C4'C—C5'C	−62.8 (6)	O5H—P1H—O3'H—C3'H	159.5 (4)
C1'C—O4'C—C4'C—C3'C	42.0 (6)	O3H—P1H—O3'H—C3'H	−70.0 (4)
Na3—O4'C—C4'C—C3'C	177.5 (3)	O5'H—P1H—O3'H—C3'H	46.9 (4)
O3'C—C3'C—C4'C—O4'C	−168.9 (5)	O5H—P1H—O5'H—C5'H	−161.9 (5)
C2'C—C3'C—C4'C—O4'C	−46.7 (6)	O3H—P1H—O5'H—C5'H	69.1 (5)
O3'C—C3'C—C4'C—C5'C	69.3 (7)	O3'H—P1H—O5'H—C5'H	−48.1 (5)
C2'C—C3'C—C4'C—C5'C	−168.5 (5)	C4'H—O4'H—C1'H—N1H	−156.4 (4)
P1C—O5'C—C5'C—C4'C	55.8 (6)	C4'H—O4'H—C1'H—C2'H	−31.4 (6)
O4'C—C4'C—C5'C—O5'C	−177.2 (5)	C2H—N1H—C1'H—O4'H	−126.3 (7)
C3'C—C4'C—C5'C—O5'C	−62.3 (7)	C6H—N1H—C1'H—O4'H	50.4 (8)
Na4—O2C—C2C—N3C	106.3 (12)	C2H—N1H—C1'H—C2'H	115.1 (8)
Na3—O2C—C2C—N3C	−112.6 (6)	C6H—N1H—C1'H—C2'H	−68.2 (8)
Na4—O2C—C2C—N1C	−75.4 (14)	O4'H—C1'H—C2'H—C3'H	4.8 (6)
Na3—O2C—C2C—N1C	65.8 (8)	N1H—C1'H—C2'H—C3'H	122.7 (5)
C4C—N3C—C2C—O2C	172.2 (7)	P1H—O3'H—C3'H—C4'H	−60.1 (5)
C4C—N3C—C2C—N1C	−6.2 (10)	P1H—O3'H—C3'H—C2'H	−177.0 (4)
C6C—N1C—C2C—O2C	−168.2 (6)	C1'H—C2'H—C3'H—O3'H	142.9 (5)
C1'C—N1C—C2C—O2C	−1.8 (10)	C1'H—C2'H—C3'H—C4'H	22.0 (6)
C6C—N1C—C2C—N3C	10.2 (9)	C1'H—O4'H—C4'H—C5'H	166.4 (5)
C1'C—N1C—C2C—N3C	176.6 (5)	C1'H—O4'H—C4'H—C3'H	45.6 (6)
C2C—N3C—C4C—O4C	−179.2 (7)	O3'H—C3'H—C4'H—O4'H	−167.1 (5)
C2C—N3C—C4C—C5C	−0.1 (10)	C2'H—C3'H—C4'H—O4'H	−42.1 (6)
O4C—C4C—C5C—C6C	−178.1 (7)	O3'H—C3'H—C4'H—C5'H	68.8 (6)
N3C—C4C—C5C—C6C	2.7 (10)	C2'H—C3'H—C4'H—C5'H	−166.1 (5)
O4C—C4C—C5C—C7C	3.3 (11)	P1H—O5'H—C5'H—C4'H	56.4 (6)
N3C—C4C—C5C—C7C	−175.8 (6)	O4'H—C4'H—C5'H—O5'H	−178.5 (5)
C4C—C5C—C6C—N1C	1.2 (10)	C3'H—C4'H—C5'H—O5'H	−62.3 (6)
C7C—C5C—C6C—N1C	179.7 (6)	C6H—N1H—C2H—O2H	−179.4 (13)
C2C—N1C—C6C—C5C	−8.2 (10)	C1'H—N1H—C2H—O2H	−2.8 (16)
C1'C—N1C—C6C—C5C	−173.7 (6)	C6H—N1H—C2H—N3H	0.7 (14)
O5D—P1D—O3'D—C3'D	160.9 (4)	C1'H—N1H—C2H—N3H	177.3 (10)
O3D—P1D—O3'D—C3'D	−67.2 (5)	C4H—N3H—C2H—O2H	−176.8 (16)
O5'D—P1D—O3'D—C3'D	48.6 (5)	C4H—N3H—C2H—N1H	3 (2)
O5D—P1D—O5'D—C5'D	−164.1 (5)	C2H—N3H—C4H—O4H	177.9 (14)
O3D—P1D—O5'D—C5'D	65.6 (5)	C2H—N3H—C4H—C5H	−3 (2)
O3'D—P1D—O5'D—C5'D	−51.7 (5)	O4H—C4H—C5H—C6H	177.9 (12)
C4'D—O4'D—C1'D—N1D	−149.9 (5)	N3H—C4H—C5H—C6H	−1.5 (16)
C4'D—O4'D—C1'D—C2'D	−25.6 (6)	O4H—C4H—C5H—C7H	4.0 (17)
C2D—N1D—C1'D—O4'D	−94.8 (6)	N3H—C4H—C5H—C7H	−175.4 (13)
C6D—N1D—C1'D—O4'D	80.5 (6)	C4H—C5H—C6H—N1H	5.2 (16)
C2D—N1D—C1'D—C2'D	145.5 (5)	C7H—C5H—C6H—N1H	178.8 (10)
C6D—N1D—C1'D—C2'D	−39.2 (8)	C2H—N1H—C6H—C5H	−4.9 (14)
O4'D—C1'D—C2'D—C3'D	−4.3 (7)	C1'H—N1H—C6H—C5H	178.6 (9)
N1D—C1'D—C2'D—C3'D	115.2 (6)	O5I—P1I—O3'I—C3'I	161.1 (7)
P1D—O3'D—C3'D—C4'D	−59.2 (6)	O3I—P1I—O3'I—C3'I	−68.7 (8)
P1D—O3'D—C3'D—C2'D	−173.8 (5)	O5'I—P1I—O3'I—C3'I	48.0 (7)
C1'D—C2'D—C3'D—O3'D	150.5 (6)	O5I—P1I—O5'I—C5'I	−161.6 (9)
C1'D—C2'D—C3'D—C4'D	30.3 (6)	O3I—P1I—O5'I—C5'I	68.9 (9)
C1'D—O4'D—C4'D—C5'D	165.5 (6)	O3'I—P1I—O5'I—C5'I	−47.9 (9)
C1'D—O4'D—C4'D—C3'D	45.1 (6)	C4'I—O4'I—C1'I—N1I	−150.5 (8)
O3'D—C3'D—C4'D—O4'D	−170.7 (4)	C4'I—O4'I—C1'I—C2'I	−25.7 (10)
C2'D—C3'D—C4'D—O4'D	−47.1 (6)	C2I—N1I—C1'I—O4'I	−128.6 (19)
O3'D—C3'D—C4'D—C5'D	65.1 (7)	C6I—N1I—C1'I—O4'I	36.4 (18)
C2'D—C3'D—C4'D—C5'D	−171.3 (5)	C2I—N1I—C1'I—C2'I	112.4 (19)
P1D—O5'D—C5'D—C4'D	59.0 (7)	C6I—N1I—C1'I—C2'I	−82.6 (18)
O4'D—C4'D—C5'D—O5'D	−175.4 (5)	O4'I—C1'I—C2'I—C3'I	−1.6 (10)
C3'D—C4'D—C5'D—O5'D	−60.0 (7)	N1I—C1'I—C2'I—C3'I	116.5 (9)
C4D—N3D—C2D—O2D	177.5 (6)	P1I—O3'I—C3'I—C4'I	−61.4 (8)
C4D—N3D—C2D—N1D	−2.9 (8)	P1I—O3'I—C3'I—C2'I	−177.9 (8)
C6D—N1D—C2D—O2D	−177.1 (6)	C1'I—C2'I—C3'I—O3'I	147.0 (8)
C1'D—N1D—C2D—O2D	−1.7 (9)	C1'I—C2'I—C3'I—C4'I	26.5 (9)
C6D—N1D—C2D—N3D	3.3 (8)	C1'I—O4'I—C4'I—C5'I	162.9 (8)
C1'D—N1D—C2D—N3D	178.7 (5)	C1'I—O4'I—C4'I—C3'I	42.7 (8)
Na4—O4D—C4D—N3D	104.0 (6)	O3'I—C3'I—C4'I—O4'I	−167.9 (7)
Na4—O4D—C4D—C5D	−76.3 (8)	C2'I—C3'I—C4'I—O4'I	−43.1 (8)
C2D—N3D—C4D—O4D	−178.4 (6)	O3'I—C3'I—C4'I—C5'I	69.0 (8)
C2D—N3D—C4D—C5D	1.8 (9)	C2'I—C3'I—C4'I—C5'I	−166.2 (7)
O4D—C4D—C5D—C6D	179.2 (6)	P1I—O5'I—C5'I—C4'I	55.3 (10)
N3D—C4D—C5D—C6D	−1.1 (9)	O4'I—C4'I—C5'I—O5'I	−176.8 (8)
O4D—C4D—C5D—C7D	−1.3 (10)	C3'I—C4'I—C5'I—O5'I	−61.3 (8)
N3D—C4D—C5D—C7D	178.4 (5)	C6I—N1I—C2I—O2I	175 (5)
C4D—C5D—C6D—N1D	1.8 (9)	C1'I—N1I—C2I—O2I	−20 (5)
C7D—C5D—C6D—N1D	−177.7 (5)	C6I—N1I—C2I—N3I	−9 (4)
C2D—N1D—C6D—C5D	−3.1 (9)	C1'I—N1I—C2I—N3I	156 (3)
C1'D—N1D—C6D—C5D	−178.2 (6)	C4I—N3I—C2I—O2I	174 (6)
O5E—P1E—O3'E—C3'E	162.6 (4)	C4I—N3I—C2I—N1I	−2 (7)
O3E—P1E—O3'E—C3'E	−66.6 (4)	C2I—N3I—C4I—O4I	−179 (5)
O5'E—P1E—O3'E—C3'E	49.5 (4)	C2I—N3I—C4I—C5I	7 (7)
O5E—P1E—O5'E—C5'E	−162.5 (5)	O4I—C4I—C5I—C6I	−174 (4)
O3E—P1E—O5'E—C5'E	67.7 (5)	N3I—C4I—C5I—C6I	0 (5)
O3'E—P1E—O5'E—C5'E	−48.8 (5)	O4I—C4I—C5I—C7I	−5 (5)
O5E—P1E—O5'E—Na5	47.7 (6)	N3I—C4I—C5I—C7I	169 (5)
O3E—P1E—O5'E—Na5	−82.1 (6)	C4I—C5I—C6I—N1I	−11 (4)
O3'E—P1E—O5'E—Na5	161.5 (5)	C7I—C5I—C6I—N1I	−180 (4)
C4'E—O4'E—C1'E—N1E	−150.7 (5)	C2I—N1I—C6I—C5I	16 (3)
C4'E—O4'E—C1'E—C2'E	−24.6 (7)	C1'I—N1I—C6I—C5I	−149 (3)
C6E—N1E—C1'E—O4'E	77.6 (7)	O21X—Na70—O16X—O23X	−133.8 (11)
C2E—N1E—C1'E—O4'E	−99.7 (6)	O20X—Na70—O16X—O23X	106.3 (11)
C6E—N1E—C1'E—C2'E	−43.0 (8)	Na80—Na70—O16X—O23X	167.3 (9)
C2E—N1E—C1'E—C2'E	139.7 (6)	O19X—Na70—O16X—O23X	−51.2 (9)
O4'E—C1'E—C2'E—C3'E	−4.0 (7)	O22X—Na70—O16X—O23X	−7 (3)
N1E—C1'E—C2'E—C3'E	116.5 (6)	Na60—Na70—O16X—O23X	−30.8 (8)
P1E—O3'E—C3'E—C2'E	−177.1 (4)	O21X—Na70—O16X—Na60	−103.0 (7)
P1E—O3'E—C3'E—C4'E	−61.2 (5)	O20X—Na70—O16X—Na60	137.1 (7)
C1'E—C2'E—C3'E—O3'E	147.6 (5)	O23X—Na70—O16X—Na60	30.8 (8)
C1'E—C2'E—C3'E—C4'E	28.4 (7)	Na80—Na70—O16X—Na60	−162.0 (4)
C1'E—O4'E—C4'E—C5'E	162.9 (6)	O19X—Na70—O16X—Na60	−20.4 (5)
C1'E—O4'E—C4'E—C3'E	42.0 (7)	O22X—Na70—O16X—Na60	24 (3)
O3'E—C3'E—C4'E—O4'E	−169.0 (5)	O16X—Na70—O21X—Na80	−105.7 (6)
C2'E—C3'E—C4'E—O4'E	−44.0 (6)	O20X—Na70—O21X—Na80	−18.3 (10)
O3'E—C3'E—C4'E—C5'E	67.5 (7)	O23X—Na70—O21X—Na80	−132.7 (7)
C2'E—C3'E—C4'E—C5'E	−167.5 (6)	O19X—Na70—O21X—Na80	175.2 (6)
P1E—O5'E—C5'E—C4'E	55.4 (7)	O22X—Na70—O21X—Na80	90.9 (9)
Na5—O5'E—C5'E—C4'E	−140.6 (5)	Na60—Na70—O21X—Na80	−145.1 (5)
P1E—O5'E—C5'E—Na5	−164.0 (4)	O5C—Na60—O23X—O16X	7.2 (16)
O4'E—C4'E—C5'E—O5'E	−175.8 (5)	O19X—Na60—O23X—O16X	−78.9 (12)
C3'E—C4'E—C5'E—O5'E	−60.8 (8)	O2B^i—Na60—O23X—O16X	112.1 (11)
O4'E—C4'E—C5'E—Na5	119.7 (7)	P1C—Na60—O23X—O16X	4.6 (14)
C3'E—C4'E—C5'E—Na5	−125.4 (6)	Na70—Na60—O23X—O16X	−50.9 (11)
C4E—N3E—C2E—O2E	−177.3 (7)	Na60^i—Na60—O23X—O16X	−174.4 (7)
C4E—N3E—C2E—N1E	2.3 (10)	O5C—Na60—O23X—Na70	58.2 (15)
C6E—N1E—C2E—O2E	−176.1 (6)	O19X—Na60—O23X—Na70	−28.0 (12)
C1'E—N1E—C2E—O2E	1.2 (9)	O16X—Na60—O23X—Na70	50.9 (11)
C6E—N1E—C2E—N3E	4.2 (9)	O2B^i—Na60—O23X—Na70	163.1 (10)
C1'E—N1E—C2E—N3E	−178.5 (5)	P1C—Na60—O23X—Na70	55.5 (14)
Na80^ii—O4E—C4E—N3E	−124.3 (8)	Na60^i—Na60—O23X—Na70	−123.5 (11)
Na80^ii—O4E—C4E—C5E	57.0 (12)	Na70—O16X—O23X—Na60	117.6 (12)
C2E—N3E—C4E—O4E	174.2 (7)	Na60—O16X—O23X—Na70	−117.6 (12)
C2E—N3E—C4E—C5E	−6.9 (10)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N3A—H3A···O3E^i	0.88	1.97	2.814 (6)	161
N3B—H3B···O3D^ix	0.88	1.91	2.767 (7)	165
N3C—H3C···O3H^iv	0.88	2.04	2.904 (8)	165
N3C—H3C···O3I^iv	0.88	1.62	2.489 (15)	171
N3D—H3D···O3B^i	0.88	1.97	2.811 (6)	159
N3E—H3E···O3C^ii	0.88	1.81	2.688 (7)	172
N3F—H3F···O3G^ix	0.88	1.91	2.733 (7)	155
N3G—H3G···O3F^iii	0.88	1.97	2.847 (7)	175
N3H—H3H···O3A^x	0.88	1.83	2.666 (7)	158
O1W—H1W···O5′I^iv	0.84	2.16	2.956 (9)	159
O1W—H2W···O5G	0.84	1.98	2.815 (7)	174
O2W—H3W···O5G	0.84	2.02	2.801 (6)	155
O2W—H4W···O3G^iii	0.84	2.13	2.874 (6)	147
O3W—H5W···O4F^xi	0.84	2.05	2.779 (7)	145
O3W—H6W···O5F^iv	0.84	2.09	2.881 (8)	156
O4W—H7W···O25W^iv	0.84	2.13	2.963 (19)	169
O4W—H8W···O3E^i	0.84	2.18	2.976 (7)	159
O5W—H9W···O5G	0.84	1.94	2.749 (6)	162
O5W—H10W···O4′A	0.84	2.12	2.844 (6)	145
O7W—H13W···O3H^iv	0.84	2.16	2.931 (8)	153
O7W—H14W···O1W	0.84	2.12	2.814 (7)	140
O8W—H15W···O13W^i	0.84	2.51	3.239 (12)	146
O8W—H16W···OW1	0.84	1.91	2.739 (6)	167
O9W—H17W···O3H^iv	0.84	2.08	2.893 (6)	162
O9W—H17W···O3I^iv	0.84	2.05	2.884 (15)	176
O9W—H18W···O5D^ii	0.84	2.04	2.850 (6)	162
O10W—H19W···O3B^i	0.84	2.07	2.863 (6)	157
O10W—H20W···O5B	0.84	2.15	2.864 (6)	143
O11W—H21W···O11W^i	0.84	1.94	2.758 (8)	164
O11W—H22W···OW1^i	0.84	1.95	2.787 (5)	174
OW1—HW1···O3B	0.84	2.08	2.841 (6)	151
OW1—HW2···O3E^i	0.84	1.97	2.804 (6)	169
OW2—HW3···O21Y	0.84	2.41	2.998 (18)	127
OW2—HW3···OW7	0.84	2.03	2.782 (14)	150
OW2—HW4···O5′C	0.84	2.23	2.825 (7)	128
C2′A—H2′B···O4′F^xi	0.99	2.55	3.473 (7)	155
C2′B—H2′D···O3′C^i	0.99	2.62	3.558 (7)	158
C5′B—H5′D···O2H^xii	0.99	2.59	3.414 (17)	140
C7B—H7D···O4′D^i	0.98	2.57	3.261 (7)	128
C1′C—H1′C···O10W	1.00	2.38	3.233 (8)	143
C2′C—H2′E···O4′D	0.99	2.54	3.446 (8)	152
C3′C—H3′C···O2E^vi	1.00	2.58	3.464 (8)	147
C6C—H6C···O2E^vi	0.95	2.63	3.537 (9)	160
C2′D—H2′H···O4E	0.99	2.58	3.307 (9)	130
C3′D—H3′D···O4B^xiii	1.00	2.60	3.540 (8)	158
C6D—H6D···O4B^xiii	0.95	2.48	3.384 (7)	158
C7D—H7L···O4′E	0.98	2.51	3.468 (8)	167
C2′E—H2′I···O2F^vii	0.99	2.34	3.295 (8)	161
C3′E—H3′E···O4A^i	1.00	2.52	3.477 (8)	161
C5′E—H5′I···O4D	0.99	2.56	3.365 (9)	139
C5′E—H5′J···O5′D^ii	0.99	2.55	3.303 (8)	133
C6E—H6E···O4A^i	0.95	2.38	3.300 (8)	162
C2′F—H2′L···O4I^xii	0.99	2.47	3.24 (3)	135
C3′F—H3′F···O4G^iii	1.00	2.48	3.411 (8)	156
C5′F—H5′L···O2H^iii	0.99	2.66	3.398 (13)	131
C5′F—H5′L···O2I^iii	0.99	2.40	3.13 (4)	130
C6F—H6F···O4G^iii	0.95	2.44	3.330 (8)	157
C1′G—H1′G···OW7	1.00	2.48	3.350 (14)	145
C2′G—H2′M···O5′A	0.99	2.60	3.489 (7)	150
C2′G—H2′N···O5A^iii	0.99	2.50	3.417 (7)	155
C5′G—H5′M···O2F^xiii	0.99	2.60	3.590 (8)	177
C5′G—H5′N···O2E^vi	0.99	2.45	3.285 (8)	141
C3′H—H3′H···O4C^viii	1.00	2.42	3.367 (8)	158
C5′H—H5′P···O4F^x	0.99	2.53	3.203 (7)	125
C6H—H6H···O4C^viii	0.95	2.39	3.315 (8)	166

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