β-Cyclodextrin dimethylformamide 12.5 hydrate: a deeper insight into β-cyclodextrin crystal packing

The structure of a 1:1 β-cyclodextrin–dimethylformamide hydrated complex has been determined from single-crystal X-ray diffraction data. A complete study of the structure is presented herein, including invariom refinement and interaction energy calculations. The structure has unit-cell parameters that are different from those of other β-cyclodextrin complexes crystallizing in the same space group, but exhibits the known herringbone packing type. A structural comparison of these complexes has been carried out with XPac in order to understand the origin of the differences in packing and unit-cell parameters. The results show that the differences are most likely ascribed to variations in hydration and in the hydrogen-bonded network.

Computing details

Data collection: APEX2 v2012.4-0; cell refinement: APEX2 v2012.4-0; data reduction: SAINT (Bruker-AXS, 2011); program(s) used to solve structure: PATSEE (Egert & Sheldrick, 1985); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2008b); molecular graphics: ORTEP-3 (Farrugia, 2012) Mercury (Macrae et al., 2008); software used to prepare material for publication: PLATON(Speck, 2009) XPac(Gelbrich & Hursthouse, 2005) CLP(Gavezzotti, 2011).

cycloheptaamylose dimethylformamide 12.5-hydrate

Crystal data

C42H70O35·C3H7NO·12.5(H2O)	F(000) = 1534
Mr = 1433.27	Dx = 1.446 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
a = 15.500 (3) Å	Cell parameters from 9975 reflections
b = 9.794 (2) Å	θ = 2.3–26.1°
c = 21.689 (5) Å	µ = 0.13 mm^−1
β = 90.138 (3)°	T = 120 K
V = 3292.5 (12) Å^3	Lath, colourless
Z = 2	0.2 × 0.1 × 0.05 mm

Data collection

Bruker APEX2 diffractometer	11103 reflections with I > 2σ(I)
Radiation source: Mo microsoruce	Rint = 0.053
ω scans	θmax = 26.4°, θmin = 1.6°
Absorption correction: empirical (using intensity measurements) SADABS (Sheldrick, 2008a)	h = −19→19
Tmin = 0.688, Tmax = 0.745	k = −12→12
38760 measured reflections	l = −27→27
13449 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)] = 0.056	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.130	w = 1/[σ^2(Fo^2) + (0.0343P)^2 + 4.2154P] where P = (Fo^2 + 2Fc^2)/3
S = 1.12	(Δ/σ)max < 0.001
13449 reflections	Δρmax = 0.46 e Å^−3
959 parameters	Δρmin = −0.34 e Å^−3
564 restraints	Absolute structure: Flack x determined using 4424 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61).
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.5 (4)

Special details

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

Refinement. All non-hydrogen atoms were refined with ADPs with the exception of some of the disordered atoms, namely: O6'_1 in the CD ring, the disordered atoms in the DMF molecule (C2, C2', N3, N3', C5 and C5'), and the oxygen atoms of some of the water molecules (O9, O9', O11, O11', O11''). The geometry of all the glucose rings was restrained to be the same Hydrogen atoms (excepts for those in water molecules) were placed in idealized positions and refined with a riding model. Hydrogen atoms of water molecules were located on a difference Fourier map when possible and refined subject to distance and angle restraints. Some hydrogen atoms could not be found on a difference map, hence they were placed according to plausible hydrogen-bond geometry and refined subject to restraints. In the case of the water molecules labelled O10, O11 and O12 (with their respective disordered positions) H atoms could not be located. An iterative refinement procedure of the highly correlated site occupancy factors and displacement parameters using different starting models ensured refinement convergence and a reasonable model

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1_1	0.2914 (3)	0.5510 (6)	0.3945 (2)	0.0171 (11)
H1_1	0.3010	0.5001	0.4339	0.021*
C2_1	0.2358 (3)	0.4659 (5)	0.3506 (2)	0.0171 (11)
H2_1	0.1776	0.4503	0.3691	0.021*
O2_1	0.2766 (2)	0.3384 (4)	0.33887 (18)	0.0208 (8)
H2O_1	0.2816	0.2947	0.3720	0.031*
C3_1	0.2269 (3)	0.5442 (5)	0.2911 (2)	0.0159 (11)
H3_1	0.2851	0.5544	0.2718	0.019*
O3_1	0.1718 (2)	0.4707 (4)	0.24990 (16)	0.0177 (8)
H3O_1	0.1667	0.5143	0.2167	0.026*
C4_1	0.1896 (3)	0.6850 (5)	0.3035 (2)	0.0162 (11)
H4_1	0.1278	0.6761	0.3161	0.019*
O4_1	0.1948 (2)	0.7605 (4)	0.24720 (16)	0.0148 (8)
C5_1	0.2393 (4)	0.7622 (5)	0.3531 (2)	0.0193 (12)
H5_1	0.2971	0.7891	0.3367	0.023*
O5_1	0.2506 (2)	0.6771 (4)	0.40650 (16)	0.0209 (9)
C6_1	0.1920 (5)	0.8877 (7)	0.3745 (3)	0.0360 (17)
H6A_1	0.2244	0.9309	0.4088	0.043*	0.91
H6B_1	0.1882	0.9544	0.3403	0.043*	0.91
H6A'_1	0.1930	0.9589	0.3421	0.043*	0.09
H6B'_1	0.1311	0.8653	0.3838	0.043*	0.09
O6_1	0.1069 (3)	0.8532 (6)	0.3949 (2)	0.0440 (14)	0.91
H6O_1	0.1094	0.8206	0.4307	0.066*	0.91
O6'_1	0.235 (4)	0.935 (8)	0.429 (2)	0.08 (2)*	0.09
H6O'_1	0.2348	0.8735	0.4555	0.121*	0.09
C1_2	0.6310 (3)	0.5380 (5)	0.4013 (2)	0.0175 (11)
H1_2	0.6858	0.5093	0.4220	0.021*
C2_2	0.5866 (3)	0.4116 (5)	0.3749 (2)	0.0169 (11)
H2_2	0.5772	0.3443	0.4089	0.020*
O2_2	0.6435 (2)	0.3535 (4)	0.33081 (18)	0.0236 (9)
H2O_2	0.6246	0.2769	0.3197	0.035*
C3_2	0.5000 (3)	0.4503 (5)	0.3477 (2)	0.0163 (11)
H3_2	0.5091	0.5092	0.3106	0.020*
O3_2	0.4561 (2)	0.3279 (4)	0.32960 (18)	0.0213 (9)
H3O_2	0.4078	0.3480	0.3144	0.032*
C4_2	0.4480 (3)	0.5283 (5)	0.3950 (2)	0.0156 (11)
H4_2	0.4326	0.4671	0.4302	0.019*
O4_2	0.3715 (2)	0.5741 (4)	0.36438 (16)	0.0178 (8)
C5_2	0.4979 (3)	0.6517 (5)	0.4184 (2)	0.0180 (11)
H5_2	0.5115	0.7129	0.3828	0.022*
O5_2	0.5776 (2)	0.6033 (4)	0.44532 (16)	0.0180 (8)
C6_2	0.4518 (3)	0.7332 (6)	0.4673 (2)	0.0207 (12)
H6A_2	0.4919	0.8022	0.4845	0.025*
H6B_2	0.4027	0.7822	0.4482	0.025*
O6_2	0.4205 (3)	0.6495 (4)	0.51625 (18)	0.0265 (9)
H6O_2	0.4622	0.6096	0.5333	0.040*
C1_3	0.8666 (3)	0.8530 (5)	0.3008 (2)	0.0154 (11)
H1_3	0.9239	0.8991	0.3049	0.018*
C2_3	0.8783 (3)	0.6999 (5)	0.3106 (2)	0.0153 (11)
H2_3	0.9028	0.6857	0.3529	0.018*
O2_3	0.9379 (2)	0.6474 (4)	0.26746 (16)	0.0165 (8)
H2O_3	0.9144	0.6433	0.2325	0.025*
C3_3	0.7912 (3)	0.6303 (5)	0.3081 (2)	0.0168 (11)
H3_3	0.7645	0.6431	0.2664	0.020*
O3_3	0.8039 (2)	0.4889 (4)	0.32005 (18)	0.0193 (8)
H3O_3	0.7570	0.4472	0.3156	0.029*
C4_3	0.7341 (3)	0.6922 (5)	0.3572 (2)	0.0146 (10)
H4_3	0.7597	0.6748	0.3988	0.017*
O4_3	0.6509 (2)	0.6283 (4)	0.35299 (15)	0.0149 (7)
C5_3	0.7249 (3)	0.8452 (5)	0.3470 (2)	0.0185 (11)
H5_3	0.6963	0.8624	0.3063	0.022*
O5_3	0.8102 (2)	0.9041 (4)	0.34694 (16)	0.0160 (8)
C6_3	0.6757 (4)	0.9185 (6)	0.3977 (3)	0.0254 (13)
H6A_3	0.6773	1.0180	0.3898	0.030*
H6B_3	0.6146	0.8891	0.3966	0.030*
O6_3	0.7106 (3)	0.8919 (4)	0.45758 (18)	0.0291 (10)
H6O_3	0.7621	0.9185	0.4590	0.044*
C1_4	0.8304 (3)	1.2038 (5)	0.1204 (2)	0.0126 (10)
H1_4	0.8473	1.2839	0.0945	0.015*
C2_4	0.8805 (3)	1.0775 (5)	0.0993 (2)	0.0155 (11)
H2_4	0.9437	1.0963	0.1035	0.019*
O2_4	0.8615 (2)	1.0507 (4)	0.03620 (16)	0.0177 (8)
H2O_4	0.9077	1.0473	0.0161	0.027*
C3_4	0.8580 (3)	0.9540 (5)	0.1388 (2)	0.0142 (11)
H3_4	0.7968	0.9263	0.1311	0.017*
O3_4	0.9148 (2)	0.8483 (4)	0.11934 (16)	0.0168 (8)
H3O_4	0.8960	0.7726	0.1316	0.025*
C4_4	0.8704 (3)	0.9888 (5)	0.2064 (2)	0.0136 (10)
H4_4	0.9336	0.9951	0.2155	0.016*
O4_4	0.8340 (2)	0.8754 (3)	0.24088 (15)	0.0127 (7)
C5_4	0.8265 (3)	1.1245 (5)	0.2248 (2)	0.0142 (10)
H5_4	0.7625	1.1118	0.2232	0.017*
O5_4	0.8501 (2)	1.2308 (3)	0.18219 (16)	0.0137 (8)
C6_4	0.8509 (3)	1.1784 (6)	0.2874 (2)	0.0182 (11)
H6A_4	0.8265	1.2710	0.2930	0.022*
H6B_4	0.8269	1.1183	0.3198	0.022*
O6_4	0.9440 (2)	1.1839 (4)	0.29309 (16)	0.0172 (8)
H6O_4	0.9594	1.2644	0.3007	0.026*
C1_5	0.5276 (3)	1.3588 (5)	0.0284 (2)	0.0148 (11)
H1_5	0.4964	1.4276	0.0025	0.018*
C2_5	0.5914 (3)	1.2821 (5)	−0.0125 (2)	0.0159 (11)
H2_5	0.6283	1.3504	−0.0343	0.019*
O2_5	0.5429 (2)	1.2076 (4)	−0.05759 (16)	0.0187 (8)
H2O_5	0.5768	1.1647	−0.0807	0.028*
C3_5	0.6492 (3)	1.1907 (5)	0.0261 (2)	0.0142 (10)
H3_5	0.6141	1.1155	0.0446	0.017*
O3_5	0.7124 (2)	1.1338 (4)	−0.01505 (15)	0.0160 (8)
H3O_5	0.7548	1.1054	0.0054	0.024*
C4_5	0.6917 (3)	1.2727 (5)	0.0770 (2)	0.0138 (10)
H4_5	0.7308	1.3432	0.0588	0.017*
O4_5	0.7409 (2)	1.1780 (4)	0.11309 (15)	0.0133 (7)
C5_5	0.6223 (3)	1.3417 (5)	0.1160 (2)	0.0149 (11)
H5_5	0.5844	1.2708	0.1350	0.018*
O5_5	0.5718 (2)	1.4282 (4)	0.07601 (15)	0.0130 (7)
C6_5	0.6580 (3)	1.4338 (5)	0.1656 (2)	0.0158 (11)
H6A_5	0.6095	1.4777	0.1876	0.019*
H6B_5	0.6902	1.3776	0.1959	0.019*
O6_5	0.7136 (2)	1.5367 (4)	0.14231 (17)	0.0195 (8)
H6O_5	0.6862	1.5864	0.1175	0.029*
C1_6	0.2080 (3)	1.2140 (5)	0.0826 (2)	0.0148 (11)
H1_6	0.1441	1.2268	0.0855	0.018*
C2_6	0.2350 (3)	1.2099 (5)	0.0148 (2)	0.0147 (11)
H2_6	0.2169	1.2974	−0.0051	0.018*
O2_6	0.1912 (2)	1.1012 (4)	−0.01495 (17)	0.0205 (8)
H2O_6	0.1922	1.0317	0.0078	0.031*
C3_6	0.3329 (3)	1.1983 (5)	0.0105 (2)	0.0124 (10)
H3_6	0.3506	1.1052	0.0246	0.015*
O3_6	0.3576 (2)	1.2147 (4)	−0.05249 (15)	0.0158 (8)
H3O_6	0.4116	1.2185	−0.0549	0.024*
C4_6	0.3777 (3)	1.3042 (5)	0.0509 (2)	0.0137 (11)
H4_6	0.3711	1.3969	0.0322	0.016*
O4_6	0.4673 (2)	1.2663 (3)	0.05196 (16)	0.0135 (7)
C5_6	0.3428 (3)	1.3045 (5)	0.1163 (2)	0.0153 (11)
H5_6	0.3566	1.2147	0.1360	0.018*
O5_6	0.2508 (2)	1.3211 (4)	0.11482 (16)	0.0156 (8)
C6_6	0.3773 (3)	1.4190 (5)	0.1577 (2)	0.0179 (11)
H6A_6	0.3536	1.4073	0.1997	0.021*
H6B_6	0.4408	1.4113	0.1605	0.021*
O6_6	0.3554 (2)	1.5515 (4)	0.13570 (17)	0.0176 (8)
H6O_6	0.3025	1.5543	0.1274	0.026*
C1_7	0.1158 (3)	0.7908 (5)	0.2177 (2)	0.0142 (11)
H1_7	0.0694	0.7317	0.2354	0.017*
C2_7	0.1246 (3)	0.7604 (5)	0.1495 (2)	0.0140 (11)
H2_7	0.0667	0.7698	0.1294	0.017*
O2_7	0.1550 (2)	0.6237 (4)	0.14060 (16)	0.0159 (8)
H2O_7	0.1152	0.5758	0.1256	0.024*
C3_7	0.1872 (3)	0.8587 (5)	0.1186 (2)	0.0139 (10)
H3_7	0.2471	0.8399	0.1335	0.017*
O3_7	0.1842 (3)	0.8447 (4)	0.05312 (16)	0.0232 (9)
H3O_7	0.2166	0.7804	0.0423	0.035*
C4_7	0.1630 (3)	1.0041 (5)	0.1341 (2)	0.0132 (11)
H4_7	0.1066	1.0280	0.1144	0.016*
O4_7	0.2312 (2)	1.0884 (4)	0.10891 (16)	0.0152 (8)
C5_7	0.1574 (3)	1.0235 (5)	0.2036 (2)	0.0131 (11)
H5_7	0.2148	1.0018	0.2224	0.016*
O5_7	0.0942 (2)	0.9302 (4)	0.22759 (16)	0.0144 (8)
C6_7	0.1312 (3)	1.1656 (5)	0.2227 (2)	0.0152 (11)
H6A_7	0.1221	1.1674	0.2679	0.018*
H6B_7	0.1785	1.2299	0.2130	0.018*
O6_7	0.0539 (2)	1.2099 (4)	0.19229 (16)	0.0167 (8)
H6O_7	0.0121	1.2041	0.2168	0.025*
O1_8	0.6031 (3)	1.1332 (5)	0.2611 (2)	0.0385 (12)
C4_8	0.5954 (5)	0.9125 (9)	0.1786 (4)	0.051 (2)
H4A_8	0.6324	0.9923	0.1720	0.076*
H4B_8	0.5615	0.8946	0.1413	0.076*
H4C_8	0.6314	0.8328	0.1880	0.076*
C2_8	0.5478 (8)	1.0468 (13)	0.2646 (6)	0.028 (3)*	0.56 (2)
H2_8	0.5062	1.0577	0.2963	0.033*	0.56 (2)
N3_8	0.5391 (6)	0.9380 (11)	0.2285 (5)	0.023 (3)*	0.56 (2)
C5_8	0.4737 (10)	0.8356 (18)	0.2385 (8)	0.060 (5)*	0.56 (2)
H5A_8	0.4581	0.8337	0.2823	0.090*	0.56 (2)
H5B_8	0.4960	0.7460	0.2263	0.090*	0.56 (2)
H5C_8	0.4225	0.8575	0.2138	0.090*	0.56 (2)
C2'_8	0.5341 (10)	1.0773 (17)	0.2507 (8)	0.031 (4)*	0.44 (2)
H2'_8	0.4849	1.1108	0.2720	0.037*	0.44 (2)
N3'_8	0.5223 (9)	0.9732 (16)	0.2120 (7)	0.035 (4)*	0.44 (2)
C5'_8	0.4385 (13)	0.909 (3)	0.2036 (12)	0.078 (8)*	0.44 (2)
H5A'_8	0.4055	0.9156	0.2420	0.117*	0.44 (2)
H5B'_8	0.4463	0.8131	0.1925	0.117*	0.44 (2)
H5C'_8	0.4071	0.9562	0.1705	0.117*	0.44 (2)
O1_9	1.0180 (2)	1.4288 (4)	0.31150 (18)	0.0203 (8)
H1A_9	1.067 (2)	1.441 (7)	0.296 (3)	0.030*
H1B_9	0.977 (3)	1.481 (6)	0.300 (3)	0.030*
O2_9	0.8830 (3)	0.5869 (4)	0.15551 (18)	0.0208 (8)
H2A_9	0.912 (3)	0.515 (4)	0.147 (3)	0.031*
H2B_9	0.831 (2)	0.575 (6)	0.141 (3)	0.031*
O3_9	0.2792 (3)	1.1962 (5)	0.4501 (2)	0.0329 (10)
H3A_9	0.291 (4)	1.269 (5)	0.474 (3)	0.049*
H3B_9	0.230 (3)	1.164 (7)	0.467 (3)	0.049*
O4_9	0.5556 (3)	0.5938 (5)	0.5934 (2)	0.0348 (11)
H4A_9	0.566 (4)	0.663 (5)	0.616 (3)	0.052*
H4B_9	0.600 (3)	0.547 (7)	0.584 (4)	0.052*
O5_9	−0.0046 (3)	1.0618 (5)	0.3978 (2)	0.0355 (11)
H5A_9	−0.011 (5)	1.120 (6)	0.367 (3)	0.053*
H5B_9	0.047 (3)	1.029 (8)	0.393 (3)	0.053*
O6_9	0.0246 (3)	1.4399 (4)	0.1227 (2)	0.0310 (10)
H6A_9	0.033 (5)	1.364 (5)	0.143 (3)	0.047*
H6B_9	0.010 (5)	1.422 (7)	0.0842 (16)	0.047*
O7_9	0.1080 (7)	0.7763 (11)	0.5117 (5)	0.044 (3)	0.5
H7A_9	0.085 (9)	0.854 (7)	0.522 (8)	0.066*	0.5
H7B_9	0.070 (7)	0.714 (10)	0.518 (8)	0.066*	0.5
O8_9	0.7410 (8)	1.2340 (13)	0.4380 (5)	0.042 (3)	0.6
H8B_9	0.719 (7)	1.284 (12)	0.409 (5)	0.062*	0.6
O8'_9	0.7479 (14)	1.241 (2)	0.4696 (8)	0.059 (6)	0.4
H8B'_9	0.801 (3)	1.217 (18)	0.462 (12)	0.088*	0.4
H8A_9	0.708 (5)	1.179 (7)	0.457 (3)	0.088*
O9_9	0.8819 (5)	0.9360 (10)	0.4827 (4)	0.0447 (18)*	0.7
H9B_9	0.873 (8)	0.850 (4)	0.476 (5)	0.067*	0.7
O9'_9	0.8699 (11)	1.009 (2)	0.4848 (8)	0.037 (4)*	0.3
H9B'_9	0.848 (13)	1.086 (14)	0.470 (7)	0.055*	0.3
H9A_9	0.906 (4)	0.984 (5)	0.455 (2)	0.055*
O10_9	0.9989 (5)	1.1793 (8)	−0.0147 (4)	0.0252 (18)	0.5
O10'_9	1.0147 (5)	0.9705 (9)	−0.0094 (4)	0.0234 (18)	0.5
O10"_9	0.9979 (5)	0.8178 (9)	−0.0003 (4)	0.0254 (18)	0.5
O11_9	0.1385 (9)	0.9218 (15)	0.5656 (6)	0.055 (4)*	0.4
O11'_9	0.1326 (15)	1.067 (3)	0.5122 (10)	0.071 (6)*	0.3
O11"_9	0.1134 (5)	1.1523 (10)	0.4931 (4)	0.059 (2)*	0.7
O12_9	0.0310 (11)	0.3404 (19)	0.4324 (8)	0.044 (4)	0.3
O12'_9	−0.0092 (8)	0.4781 (16)	0.4368 (5)	0.067 (4)	0.5
O12"_9	0.0350 (9)	0.5893 (16)	0.4268 (6)	0.030 (3)	0.3

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1_1	0.014 (3)	0.021 (3)	0.017 (3)	−0.001 (2)	0.001 (2)	0.004 (2)
C2_1	0.018 (3)	0.017 (3)	0.016 (3)	0.002 (2)	0.000 (2)	0.002 (2)
O2_1	0.023 (2)	0.0126 (19)	0.027 (2)	0.0017 (16)	−0.0031 (16)	0.0056 (16)
C3_1	0.012 (3)	0.016 (3)	0.020 (3)	0.000 (2)	0.002 (2)	0.001 (2)
O3_1	0.025 (2)	0.0116 (19)	0.0167 (19)	−0.0027 (16)	−0.0036 (15)	0.0007 (15)
C4_1	0.015 (3)	0.019 (3)	0.014 (3)	0.000 (2)	0.000 (2)	0.002 (2)
O4_1	0.0118 (18)	0.0140 (18)	0.0185 (19)	−0.0017 (15)	0.0003 (14)	0.0005 (15)
C5_1	0.022 (3)	0.017 (3)	0.019 (3)	0.000 (2)	−0.004 (2)	−0.001 (2)
O5_1	0.025 (2)	0.022 (2)	0.0154 (19)	0.0081 (17)	−0.0031 (15)	−0.0021 (16)
C6_1	0.052 (4)	0.028 (4)	0.028 (3)	0.016 (3)	−0.013 (3)	−0.010 (3)
O6_1	0.043 (3)	0.063 (4)	0.026 (3)	0.029 (3)	0.005 (2)	−0.005 (3)
C1_2	0.016 (3)	0.021 (3)	0.016 (3)	0.002 (2)	0.003 (2)	0.005 (2)
C2_2	0.014 (3)	0.015 (3)	0.021 (3)	0.000 (2)	0.005 (2)	0.003 (2)
O2_2	0.019 (2)	0.016 (2)	0.036 (2)	0.0009 (17)	0.0059 (17)	−0.0082 (18)
C3_2	0.019 (3)	0.012 (3)	0.018 (3)	−0.001 (2)	−0.001 (2)	0.003 (2)
O3_2	0.0175 (19)	0.019 (2)	0.027 (2)	0.0002 (16)	−0.0012 (16)	−0.0058 (17)
C4_2	0.014 (3)	0.014 (3)	0.018 (3)	0.000 (2)	0.001 (2)	0.002 (2)
O4_2	0.0147 (18)	0.021 (2)	0.0174 (18)	−0.0004 (16)	0.0015 (14)	0.0036 (16)
C5_2	0.016 (3)	0.021 (3)	0.018 (3)	0.001 (2)	0.005 (2)	−0.003 (2)
O5_2	0.0134 (18)	0.025 (2)	0.0160 (18)	0.0000 (16)	0.0026 (14)	−0.0015 (16)
C6_2	0.016 (3)	0.025 (3)	0.021 (3)	−0.004 (2)	0.006 (2)	−0.007 (2)
O6_2	0.027 (2)	0.032 (2)	0.021 (2)	−0.0064 (19)	0.0076 (17)	−0.0066 (18)
C1_3	0.016 (3)	0.018 (3)	0.013 (3)	−0.001 (2)	−0.003 (2)	−0.001 (2)
C2_3	0.014 (3)	0.016 (3)	0.015 (3)	0.000 (2)	0.001 (2)	−0.001 (2)
O2_3	0.0153 (18)	0.019 (2)	0.0154 (18)	0.0041 (15)	0.0019 (14)	−0.0009 (15)
C3_3	0.019 (3)	0.012 (3)	0.019 (3)	−0.004 (2)	0.002 (2)	−0.001 (2)
O3_3	0.0161 (19)	0.0101 (18)	0.032 (2)	−0.0007 (16)	0.0056 (16)	0.0023 (17)
C4_3	0.012 (2)	0.017 (3)	0.015 (2)	−0.004 (2)	0.0032 (19)	0.001 (2)
O4_3	0.0135 (17)	0.0156 (19)	0.0156 (18)	−0.0003 (15)	0.0007 (14)	0.0013 (15)
C5_3	0.022 (3)	0.014 (3)	0.019 (3)	0.000 (2)	0.003 (2)	−0.001 (2)
O5_3	0.022 (2)	0.0133 (19)	0.0129 (18)	−0.0046 (15)	0.0029 (15)	−0.0037 (14)
C6_3	0.027 (3)	0.019 (3)	0.031 (3)	0.004 (3)	0.009 (3)	−0.003 (3)
O6_3	0.038 (3)	0.025 (2)	0.024 (2)	−0.0039 (19)	0.0104 (18)	−0.0093 (18)
C1_4	0.012 (2)	0.011 (2)	0.014 (2)	0.000 (2)	−0.0005 (19)	0.002 (2)
C2_4	0.013 (3)	0.020 (3)	0.013 (2)	0.002 (2)	0.002 (2)	0.001 (2)
O2_4	0.0142 (18)	0.023 (2)	0.0156 (18)	0.0048 (16)	0.0004 (14)	0.0012 (16)
C3_4	0.012 (2)	0.014 (3)	0.017 (3)	0.003 (2)	0.002 (2)	−0.002 (2)
O3_4	0.0193 (19)	0.0120 (19)	0.0193 (19)	0.0071 (15)	0.0021 (15)	−0.0005 (15)
C4_4	0.015 (3)	0.012 (2)	0.014 (3)	−0.001 (2)	−0.002 (2)	0.003 (2)
O4_4	0.0161 (18)	0.0087 (17)	0.0132 (18)	−0.0024 (14)	−0.0010 (14)	−0.0007 (14)
C5_4	0.015 (3)	0.010 (2)	0.018 (3)	0.000 (2)	0.000 (2)	0.005 (2)
O5_4	0.0152 (18)	0.0101 (18)	0.0158 (18)	−0.0009 (14)	−0.0024 (14)	0.0013 (14)
C6_4	0.016 (3)	0.013 (3)	0.025 (3)	0.001 (2)	0.005 (2)	−0.004 (2)
O6_4	0.0171 (18)	0.0141 (19)	0.0204 (19)	−0.0016 (15)	−0.0023 (15)	−0.0031 (16)
C1_5	0.015 (3)	0.013 (3)	0.016 (3)	0.001 (2)	0.000 (2)	−0.001 (2)
C2_5	0.015 (3)	0.016 (3)	0.017 (3)	0.001 (2)	−0.001 (2)	0.002 (2)
O2_5	0.0128 (18)	0.024 (2)	0.0193 (19)	0.0033 (16)	−0.0029 (14)	−0.0072 (17)
C3_5	0.012 (2)	0.012 (3)	0.018 (3)	−0.002 (2)	0.0036 (19)	−0.003 (2)
O3_5	0.0137 (18)	0.0192 (19)	0.0150 (18)	0.0055 (16)	0.0011 (14)	−0.0012 (15)
C4_5	0.015 (3)	0.012 (3)	0.014 (3)	0.000 (2)	0.000 (2)	0.002 (2)
O4_5	0.0118 (17)	0.0114 (18)	0.0166 (18)	−0.0003 (14)	−0.0009 (13)	0.0037 (14)
C5_5	0.012 (2)	0.015 (3)	0.017 (3)	0.001 (2)	0.003 (2)	0.001 (2)
O5_5	0.0125 (17)	0.0091 (17)	0.0173 (18)	0.0013 (14)	−0.0031 (14)	−0.0005 (14)
C6_5	0.015 (3)	0.017 (3)	0.015 (3)	0.001 (2)	0.002 (2)	0.001 (2)
O6_5	0.024 (2)	0.015 (2)	0.019 (2)	−0.0014 (16)	−0.0070 (16)	0.0001 (16)
C1_6	0.014 (2)	0.012 (3)	0.018 (3)	−0.001 (2)	0.001 (2)	−0.001 (2)
C2_6	0.015 (3)	0.013 (3)	0.017 (3)	0.001 (2)	0.002 (2)	0.001 (2)
O2_6	0.020 (2)	0.022 (2)	0.0201 (19)	−0.0085 (17)	0.0025 (15)	−0.0040 (16)
C3_6	0.016 (3)	0.009 (2)	0.012 (2)	−0.003 (2)	0.0006 (19)	0.002 (2)
O3_6	0.0138 (18)	0.020 (2)	0.0140 (18)	−0.0025 (15)	0.0031 (14)	0.0023 (15)
C4_6	0.012 (2)	0.010 (3)	0.019 (3)	0.000 (2)	0.001 (2)	0.001 (2)
O4_6	0.0123 (18)	0.0099 (17)	0.0184 (18)	0.0015 (14)	−0.0007 (14)	0.0023 (15)
C5_6	0.014 (3)	0.016 (3)	0.016 (3)	0.000 (2)	−0.003 (2)	0.003 (2)
O5_6	0.0136 (18)	0.0136 (19)	0.0196 (19)	0.0013 (15)	0.0011 (14)	−0.0017 (15)
C6_6	0.020 (3)	0.015 (3)	0.018 (3)	0.003 (2)	0.003 (2)	0.001 (2)
O6_6	0.0145 (19)	0.0132 (19)	0.025 (2)	−0.0045 (15)	0.0007 (15)	0.0023 (16)
C1_7	0.014 (3)	0.011 (3)	0.017 (3)	0.000 (2)	0.000 (2)	0.003 (2)
C2_7	0.015 (3)	0.011 (2)	0.016 (3)	−0.002 (2)	−0.002 (2)	−0.003 (2)
O2_7	0.0193 (19)	0.0093 (17)	0.0190 (19)	−0.0014 (15)	−0.0022 (15)	−0.0010 (15)
C3_7	0.016 (3)	0.015 (3)	0.011 (2)	0.000 (2)	0.004 (2)	0.002 (2)
O3_7	0.045 (3)	0.014 (2)	0.0111 (18)	0.0013 (18)	0.0082 (17)	−0.0007 (16)
C4_7	0.011 (2)	0.010 (3)	0.019 (3)	−0.003 (2)	0.002 (2)	0.000 (2)
O4_7	0.0132 (18)	0.0103 (18)	0.0223 (19)	−0.0018 (14)	0.0052 (15)	0.0024 (15)
C5_7	0.010 (2)	0.015 (3)	0.014 (3)	0.000 (2)	0.0005 (19)	0.003 (2)
O5_7	0.0150 (18)	0.0100 (17)	0.0181 (19)	−0.0016 (15)	0.0039 (15)	0.0011 (15)
C6_7	0.015 (3)	0.015 (3)	0.016 (3)	−0.002 (2)	−0.001 (2)	0.000 (2)
O6_7	0.0150 (18)	0.0170 (19)	0.0180 (19)	0.0013 (16)	0.0000 (14)	0.0024 (16)
O1_8	0.031 (2)	0.037 (3)	0.048 (3)	−0.006 (2)	0.009 (2)	−0.024 (2)
C4_8	0.044 (4)	0.055 (5)	0.053 (5)	−0.010 (4)	0.007 (4)	−0.031 (4)
O1_9	0.017 (2)	0.019 (2)	0.026 (2)	0.0029 (17)	−0.0014 (16)	0.0022 (17)
O2_9	0.019 (2)	0.016 (2)	0.027 (2)	0.0029 (16)	−0.0020 (17)	−0.0035 (17)
O3_9	0.039 (3)	0.026 (2)	0.034 (3)	−0.002 (2)	−0.001 (2)	0.002 (2)
O4_9	0.035 (3)	0.036 (3)	0.034 (3)	0.003 (2)	0.000 (2)	−0.011 (2)
O5_9	0.032 (3)	0.041 (3)	0.034 (3)	0.011 (2)	−0.003 (2)	0.003 (2)
O6_9	0.020 (2)	0.020 (2)	0.053 (3)	0.0037 (18)	−0.006 (2)	0.010 (2)
O7_9	0.055 (7)	0.044 (6)	0.033 (5)	0.024 (5)	−0.012 (5)	0.004 (5)
O8_9	0.044 (6)	0.046 (6)	0.034 (6)	−0.003 (4)	0.016 (6)	0.000 (6)
O8'_9	0.065 (12)	0.073 (12)	0.038 (10)	−0.010 (9)	0.018 (10)	−0.015 (11)
O10_9	0.025 (4)	0.021 (4)	0.029 (4)	0.005 (3)	0.004 (3)	0.007 (4)
O10'_9	0.015 (4)	0.036 (5)	0.019 (4)	−0.004 (4)	0.002 (3)	−0.001 (4)
O10"_9	0.022 (4)	0.036 (5)	0.018 (4)	0.011 (4)	0.000 (3)	0.001 (4)
O12_9	0.039 (9)	0.049 (11)	0.042 (9)	−0.006 (8)	−0.002 (7)	−0.007 (8)
O12'_9	0.060 (7)	0.103 (11)	0.037 (6)	0.019 (8)	−0.017 (5)	−0.005 (7)
O12"_9	0.030 (8)	0.037 (9)	0.024 (7)	0.002 (7)	0.000 (6)	−0.004 (7)

Geometric parameters (Å, º)

C1_1—O5_1	1.412 (6)	O2_5—H2O_5	0.8400
C1_1—O4_2	1.423 (6)	C3_5—O3_5	1.438 (5)
C1_1—C2_1	1.529 (7)	C3_5—C4_5	1.514 (7)
C1_1—H1_1	1.0000	C3_5—H3_5	1.0000
C2_1—O2_1	1.423 (6)	O3_5—H3O_5	0.8400
C2_1—C3_1	1.508 (7)	C4_5—O4_5	1.432 (6)
C2_1—H2_1	1.0000	C4_5—C5_5	1.527 (6)
O2_1—H2O_1	0.8400	C4_5—H4_5	1.0000
C3_1—O3_1	1.428 (6)	C5_5—O5_5	1.442 (6)
C3_1—C4_1	1.519 (7)	C5_5—C6_5	1.508 (7)
C3_1—H3_1	1.0000	C5_5—H5_5	1.0000
O3_1—H3O_1	0.8400	C6_5—O6_5	1.420 (6)
C4_1—O4_1	1.430 (6)	C6_5—H6A_5	0.9900
C4_1—C5_1	1.522 (7)	C6_5—H6B_5	0.9900
C4_1—H4_1	1.0000	O6_5—H6O_5	0.8400
O4_1—C1_7	1.412 (6)	C1_6—O4_7	1.403 (6)
C5_1—O5_1	1.438 (6)	C1_6—O5_6	1.423 (6)
C5_1—C6_1	1.506 (8)	C1_6—C2_6	1.531 (7)
C5_1—H5_1	1.0000	C1_6—H1_6	1.0000
C6_1—O6'_1	1.426 (11)	C2_6—O2_6	1.417 (6)
C6_1—O6_1	1.434 (9)	C2_6—C3_6	1.525 (6)
C6_1—H6A_1	0.9900	C2_6—H2_6	1.0000
C6_1—H6B_1	0.9900	O2_6—H2O_6	0.8400
C6_1—H6A'_1	0.9900	C3_6—O3_6	1.429 (5)
C6_1—H6B'_1	0.9900	C3_6—C4_6	1.523 (7)
O6_1—H6O_1	0.8400	C3_6—H3_6	1.0000
O6'_1—H6O'_1	0.8400	O3_6—H3O_6	0.8400
C1_2—O4_3	1.407 (6)	C4_6—O4_6	1.438 (6)
C1_2—O5_2	1.416 (6)	C4_6—C5_6	1.520 (7)
C1_2—C2_2	1.528 (7)	C4_6—H4_6	1.0000
C1_2—H1_2	1.0000	C5_6—O5_6	1.436 (6)
C2_2—O2_2	1.422 (6)	C5_6—C6_6	1.531 (7)
C2_2—C3_2	1.513 (7)	C5_6—H5_6	1.0000
C2_2—H2_2	1.0000	C6_6—O6_6	1.423 (6)
O2_2—H2O_2	0.8400	C6_6—H6A_6	0.9900
C3_2—O3_2	1.433 (6)	C6_6—H6B_6	0.9900
C3_2—C4_2	1.513 (7)	O6_6—H6O_6	0.8400
C3_2—H3_2	1.0000	C1_7—O5_7	1.422 (6)
O3_2—H3O_2	0.8400	C1_7—C2_7	1.517 (7)
C4_2—O4_2	1.429 (6)	C1_7—H1_7	1.0000
C4_2—C5_2	1.522 (7)	C2_7—O2_7	1.432 (6)
C4_2—H4_2	1.0000	C2_7—C3_7	1.523 (7)
C5_2—O5_2	1.445 (6)	C2_7—H2_7	1.0000
C5_2—C6_2	1.509 (7)	O2_7—H2O_7	0.8400
C5_2—H5_2	1.0000	C3_7—O3_7	1.427 (6)
C6_2—O6_2	1.426 (7)	C3_7—C4_7	1.510 (7)
C6_2—H6A_2	0.9900	C3_7—H3_7	1.0000
C6_2—H6B_2	0.9900	O3_7—H3O_7	0.8400
O6_2—H6O_2	0.8400	C4_7—O4_7	1.449 (6)
C1_3—O4_4	1.411 (6)	C4_7—C5_7	1.522 (7)
C1_3—O5_3	1.421 (6)	C4_7—H4_7	1.0000
C1_3—C2_3	1.526 (7)	C5_7—O5_7	1.439 (6)
C1_3—H1_3	1.0000	C5_7—C6_7	1.508 (7)
C2_3—O2_3	1.413 (6)	C5_7—H5_7	1.0000
C2_3—C3_3	1.513 (7)	C6_7—O6_7	1.434 (6)
C2_3—H2_3	1.0000	C6_7—H6A_7	0.9900
O2_3—H2O_3	0.8400	C6_7—H6B_7	0.9900
C3_3—O3_3	1.422 (6)	O6_7—H6O_7	0.8400
C3_3—C4_3	1.513 (7)	O1_8—C2_8	1.207 (12)
C3_3—H3_3	1.0000	O1_8—C2'_8	1.222 (14)
O3_3—H3O_3	0.8400	C4_8—N3_8	1.414 (11)
C4_3—O4_3	1.437 (6)	C4_8—N3'_8	1.472 (14)
C4_3—C5_3	1.522 (7)	C4_8—H4A_8	0.9800
C4_3—H4_3	1.0000	C4_8—H4B_8	0.9800
C5_3—O5_3	1.443 (6)	C4_8—H4C_8	0.9800
C5_3—C6_3	1.520 (7)	C2_8—N3_8	1.328 (13)
C5_3—H5_3	1.0000	C2_8—H2_8	0.9500
C6_3—O6_3	1.430 (7)	N3_8—C5_8	1.444 (18)
C6_3—H6A_3	0.9900	C5_8—H5A_8	0.9800
C6_3—H6B_3	0.9900	C5_8—H5B_8	0.9800
O6_3—H6O_3	0.8400	C5_8—H5C_8	0.9800
C1_4—O5_4	1.398 (6)	C2'_8—N3'_8	1.333 (16)
C1_4—O4_5	1.419 (6)	C2'_8—H2'_8	0.9500
C1_4—C2_4	1.532 (7)	N3'_8—C5'_8	1.453 (19)
C1_4—H1_4	1.0000	C5'_8—H5A'_8	0.9800
C2_4—O2_4	1.424 (6)	C5'_8—H5B'_8	0.9800
C2_4—C3_4	1.523 (7)	C5'_8—H5C'_8	0.9800
C2_4—H2_4	1.0000	O1_9—H1A_9	0.84 (3)
O2_4—H2O_4	0.8400	O1_9—H1B_9	0.85 (3)
C3_4—O3_4	1.424 (6)	O2_9—H2A_9	0.86 (3)
C3_4—C4_4	1.516 (7)	O2_9—H2B_9	0.87 (3)
C3_4—H3_4	1.0000	O3_9—H3A_9	0.91 (3)
O3_4—H3O_4	0.8400	O3_9—H3B_9	0.90 (3)
C4_4—O4_4	1.453 (6)	O4_9—H4A_9	0.86 (3)
C4_4—C5_4	1.546 (7)	O4_9—H4B_9	0.85 (3)
C4_4—H4_4	1.0000	O5_9—H5A_9	0.89 (3)
C5_4—O5_4	1.440 (6)	O5_9—H5B_9	0.86 (3)
C5_4—C6_4	1.505 (7)	O6_9—H6A_9	0.88 (3)
C5_4—H5_4	1.0000	O6_9—H6B_9	0.88 (3)
C6_4—O6_4	1.448 (6)	O7_9—H7A_9	0.87 (3)
C6_4—H6A_4	0.9900	O7_9—H7B_9	0.86 (3)
C6_4—H6B_4	0.9900	O8_9—H8B_9	0.87 (3)
O6_4—H6O_4	0.8400	O8_9—H8A_9	0.84 (3)
C1_5—O4_6	1.399 (6)	O8'_9—H8B'_9	0.87 (3)
C1_5—O5_5	1.412 (6)	O8'_9—H8A_9	0.91 (3)
C1_5—C2_5	1.527 (7)	O9_9—H9B_9	0.86 (3)
C1_5—H1_5	1.0000	O9_9—H9A_9	0.85 (3)
C2_5—O2_5	1.432 (6)	O9'_9—H9B'_9	0.88 (3)
C2_5—C3_5	1.517 (7)	O9'_9—H9A_9	0.89 (3)
C2_5—H2_5	1.0000
O5_1—C1_1—O4_2	109.7 (4)	C5_4—C6_4—H6B_4	109.7
O5_1—C1_1—C2_1	109.9 (4)	H6A_4—C6_4—H6B_4	108.2
O4_2—C1_1—C2_1	107.0 (4)	C6_4—O6_4—H6O_4	109.5
O5_1—C1_1—H1_1	110.1	O4_6—C1_5—O5_5	111.5 (4)
O4_2—C1_1—H1_1	110.1	O4_6—C1_5—C2_5	109.1 (4)
C2_1—C1_1—H1_1	110.1	O5_5—C1_5—C2_5	110.3 (4)
O2_1—C2_1—C3_1	109.5 (4)	O4_6—C1_5—H1_5	108.6
O2_1—C2_1—C1_1	109.8 (4)	O5_5—C1_5—H1_5	108.6
C3_1—C2_1—C1_1	107.8 (4)	C2_5—C1_5—H1_5	108.6
O2_1—C2_1—H2_1	109.9	O2_5—C2_5—C3_5	112.6 (4)
C3_1—C2_1—H2_1	109.9	O2_5—C2_5—C1_5	107.9 (4)
C1_1—C2_1—H2_1	109.9	C3_5—C2_5—C1_5	110.6 (4)
C2_1—O2_1—H2O_1	109.5	O2_5—C2_5—H2_5	108.5
O3_1—C3_1—C2_1	109.4 (4)	C3_5—C2_5—H2_5	108.5
O3_1—C3_1—C4_1	110.0 (4)	C1_5—C2_5—H2_5	108.5
C2_1—C3_1—C4_1	110.1 (4)	C2_5—O2_5—H2O_5	109.5
O3_1—C3_1—H3_1	109.1	O3_5—C3_5—C4_5	111.3 (4)
C2_1—C3_1—H3_1	109.1	O3_5—C3_5—C2_5	106.7 (4)
C4_1—C3_1—H3_1	109.1	C4_5—C3_5—C2_5	110.2 (4)
C3_1—O3_1—H3O_1	109.5	O3_5—C3_5—H3_5	109.5
O4_1—C4_1—C3_1	107.2 (4)	C4_5—C3_5—H3_5	109.5
O4_1—C4_1—C5_1	108.4 (4)	C2_5—C3_5—H3_5	109.5
C3_1—C4_1—C5_1	112.6 (4)	C3_5—O3_5—H3O_5	109.5
O4_1—C4_1—H4_1	109.5	O4_5—C4_5—C3_5	106.6 (4)
C3_1—C4_1—H4_1	109.5	O4_5—C4_5—C5_5	111.1 (4)
C5_1—C4_1—H4_1	109.5	C3_5—C4_5—C5_5	109.4 (4)
C1_7—O4_1—C4_1	116.4 (4)	O4_5—C4_5—H4_5	109.9
O5_1—C5_1—C6_1	106.4 (4)	C3_5—C4_5—H4_5	109.9
O5_1—C5_1—C4_1	110.0 (4)	C5_5—C4_5—H4_5	109.9
C6_1—C5_1—C4_1	112.2 (5)	C1_4—O4_5—C4_5	117.8 (4)
O5_1—C5_1—H5_1	109.4	O5_5—C5_5—C6_5	106.0 (4)
C6_1—C5_1—H5_1	109.4	O5_5—C5_5—C4_5	108.1 (4)
C4_1—C5_1—H5_1	109.4	C6_5—C5_5—C4_5	113.7 (4)
C1_1—O5_1—C5_1	114.3 (4)	O5_5—C5_5—H5_5	109.6
O6'_1—C6_1—C5_1	107 (3)	C6_5—C5_5—H5_5	109.6
O6_1—C6_1—C5_1	110.6 (5)	C4_5—C5_5—H5_5	109.6
O6_1—C6_1—H6A_1	109.5	C1_5—O5_5—C5_5	114.8 (4)
C5_1—C6_1—H6A_1	109.5	O6_5—C6_5—C5_5	113.1 (4)
O6_1—C6_1—H6B_1	109.5	O6_5—C6_5—H6A_5	109.0
C5_1—C6_1—H6B_1	109.5	C5_5—C6_5—H6A_5	109.0
H6A_1—C6_1—H6B_1	108.1	O6_5—C6_5—H6B_5	109.0
O6'_1—C6_1—H6A'_1	110.3	C5_5—C6_5—H6B_5	109.0
C5_1—C6_1—H6A'_1	110.3	H6A_5—C6_5—H6B_5	107.8
O6'_1—C6_1—H6B'_1	110.3	C6_5—O6_5—H6O_5	109.5
C5_1—C6_1—H6B'_1	110.3	O4_7—C1_6—O5_6	109.1 (4)
H6A'_1—C6_1—H6B'_1	108.5	O4_7—C1_6—C2_6	107.3 (4)
C6_1—O6_1—H6O_1	109.5	O5_6—C1_6—C2_6	111.3 (4)
C6_1—O6'_1—H6O'_1	109.5	O4_7—C1_6—H1_6	109.7
O4_3—C1_2—O5_2	110.3 (4)	O5_6—C1_6—H1_6	109.7
O4_3—C1_2—C2_2	109.2 (4)	C2_6—C1_6—H1_6	109.7
O5_2—C1_2—C2_2	110.9 (4)	O2_6—C2_6—C3_6	113.1 (4)
O4_3—C1_2—H1_2	108.8	O2_6—C2_6—C1_6	109.0 (4)
O5_2—C1_2—H1_2	108.8	C3_6—C2_6—C1_6	109.5 (4)
C2_2—C1_2—H1_2	108.8	O2_6—C2_6—H2_6	108.4
O2_2—C2_2—C3_2	112.9 (4)	C3_6—C2_6—H2_6	108.4
O2_2—C2_2—C1_2	107.3 (4)	C1_6—C2_6—H2_6	108.4
C3_2—C2_2—C1_2	110.0 (4)	C2_6—O2_6—H2O_6	109.5
O2_2—C2_2—H2_2	108.8	O3_6—C3_6—C4_6	110.5 (4)
C3_2—C2_2—H2_2	108.8	O3_6—C3_6—C2_6	108.5 (4)
C1_2—C2_2—H2_2	108.8	C4_6—C3_6—C2_6	111.6 (4)
C2_2—O2_2—H2O_2	109.5	O3_6—C3_6—H3_6	108.7
O3_2—C3_2—C2_2	108.5 (4)	C4_6—C3_6—H3_6	108.7
O3_2—C3_2—C4_2	110.8 (4)	C2_6—C3_6—H3_6	108.7
C2_2—C3_2—C4_2	109.6 (4)	C3_6—O3_6—H3O_6	109.5
O3_2—C3_2—H3_2	109.3	O4_6—C4_6—C5_6	109.3 (4)
C2_2—C3_2—H3_2	109.3	O4_6—C4_6—C3_6	105.8 (4)
C4_2—C3_2—H3_2	109.3	C5_6—C4_6—C3_6	112.0 (4)
C3_2—O3_2—H3O_2	109.5	O4_6—C4_6—H4_6	109.9
O4_2—C4_2—C3_2	106.6 (4)	C5_6—C4_6—H4_6	109.9
O4_2—C4_2—C5_2	109.1 (4)	C3_6—C4_6—H4_6	109.9
C3_2—C4_2—C5_2	110.8 (4)	C1_5—O4_6—C4_6	118.2 (4)
O4_2—C4_2—H4_2	110.1	O5_6—C5_6—C4_6	109.6 (4)
C3_2—C4_2—H4_2	110.1	O5_6—C5_6—C6_6	106.0 (4)
C5_2—C4_2—H4_2	110.1	C4_6—C5_6—C6_6	115.1 (4)
C1_1—O4_2—C4_2	117.5 (4)	O5_6—C5_6—H5_6	108.7
O5_2—C5_2—C6_2	107.2 (4)	C4_6—C5_6—H5_6	108.7
O5_2—C5_2—C4_2	108.0 (4)	C6_6—C5_6—H5_6	108.7
C6_2—C5_2—C4_2	114.4 (4)	C1_6—O5_6—C5_6	112.9 (4)
O5_2—C5_2—H5_2	109.0	O6_6—C6_6—C5_6	112.9 (4)
C6_2—C5_2—H5_2	109.0	O6_6—C6_6—H6A_6	109.0
C4_2—C5_2—H5_2	109.0	C5_6—C6_6—H6A_6	109.0
C1_2—O5_2—C5_2	112.1 (4)	O6_6—C6_6—H6B_6	109.0
O6_2—C6_2—C5_2	112.4 (5)	C5_6—C6_6—H6B_6	109.0
O6_2—C6_2—H6A_2	109.1	H6A_6—C6_6—H6B_6	107.8
C5_2—C6_2—H6A_2	109.1	C6_6—O6_6—H6O_6	109.5
O6_2—C6_2—H6B_2	109.1	O4_1—C1_7—O5_7	109.8 (4)
C5_2—C6_2—H6B_2	109.1	O4_1—C1_7—C2_7	108.7 (4)
H6A_2—C6_2—H6B_2	107.8	O5_7—C1_7—C2_7	110.9 (4)
C6_2—O6_2—H6O_2	109.5	O4_1—C1_7—H1_7	109.1
O4_4—C1_3—O5_3	112.0 (4)	O5_7—C1_7—H1_7	109.1
O4_4—C1_3—C2_3	108.9 (4)	C2_7—C1_7—H1_7	109.1
O5_3—C1_3—C2_3	108.7 (4)	O2_7—C2_7—C1_7	110.2 (4)
O4_4—C1_3—H1_3	109.1	O2_7—C2_7—C3_7	108.8 (4)
O5_3—C1_3—H1_3	109.1	C1_7—C2_7—C3_7	111.3 (4)
C2_3—C1_3—H1_3	109.1	O2_7—C2_7—H2_7	108.8
O2_3—C2_3—C3_3	113.3 (4)	C1_7—C2_7—H2_7	108.8
O2_3—C2_3—C1_3	110.0 (4)	C3_7—C2_7—H2_7	108.8
C3_3—C2_3—C1_3	109.4 (4)	C2_7—O2_7—H2O_7	109.5
O2_3—C2_3—H2_3	108.0	O3_7—C3_7—C4_7	107.8 (4)
C3_3—C2_3—H2_3	108.0	O3_7—C3_7—C2_7	110.9 (4)
C1_3—C2_3—H2_3	108.0	C4_7—C3_7—C2_7	109.8 (4)
C2_3—O2_3—H2O_3	109.5	O3_7—C3_7—H3_7	109.4
O3_3—C3_3—C4_3	110.0 (4)	C4_7—C3_7—H3_7	109.4
O3_3—C3_3—C2_3	107.9 (4)	C2_7—C3_7—H3_7	109.4
C4_3—C3_3—C2_3	108.4 (4)	C3_7—O3_7—H3O_7	109.5
O3_3—C3_3—H3_3	110.1	O4_7—C4_7—C3_7	105.7 (4)
C4_3—C3_3—H3_3	110.1	O4_7—C4_7—C5_7	110.2 (4)
C2_3—C3_3—H3_3	110.1	C3_7—C4_7—C5_7	110.7 (4)
C3_3—O3_3—H3O_3	109.5	O4_7—C4_7—H4_7	110.0
O4_3—C4_3—C3_3	107.9 (4)	C3_7—C4_7—H4_7	110.0
O4_3—C4_3—C5_3	109.6 (4)	C5_7—C4_7—H4_7	110.0
C3_3—C4_3—C5_3	110.3 (4)	C1_6—O4_7—C4_7	117.8 (4)
O4_3—C4_3—H4_3	109.7	O5_7—C5_7—C6_7	107.6 (4)
C3_3—C4_3—H4_3	109.7	O5_7—C5_7—C4_7	108.6 (4)
C5_3—C4_3—H4_3	109.7	C6_7—C5_7—C4_7	113.8 (4)
C1_2—O4_3—C4_3	115.2 (4)	O5_7—C5_7—H5_7	108.9
O5_3—C5_3—C6_3	105.8 (4)	C6_7—C5_7—H5_7	108.9
O5_3—C5_3—C4_3	107.9 (4)	C4_7—C5_7—H5_7	108.9
C6_3—C5_3—C4_3	114.0 (4)	C1_7—O5_7—C5_7	113.2 (4)
O5_3—C5_3—H5_3	109.7	O6_7—C6_7—C5_7	112.3 (4)
C6_3—C5_3—H5_3	109.7	O6_7—C6_7—H6A_7	109.2
C4_3—C5_3—H5_3	109.7	C5_7—C6_7—H6A_7	109.2
C1_3—O5_3—C5_3	115.2 (4)	O6_7—C6_7—H6B_7	109.2
O6_3—C6_3—C5_3	112.5 (5)	C5_7—C6_7—H6B_7	109.2
O6_3—C6_3—H6A_3	109.1	H6A_7—C6_7—H6B_7	107.9
C5_3—C6_3—H6A_3	109.1	C6_7—O6_7—H6O_7	109.5
O6_3—C6_3—H6B_3	109.1	N3_8—C4_8—H4A_8	109.5
C5_3—C6_3—H6B_3	109.1	N3_8—C4_8—H4B_8	109.5
H6A_3—C6_3—H6B_3	107.8	H4A_8—C4_8—H4B_8	109.5
C6_3—O6_3—H6O_3	109.5	N3_8—C4_8—H4C_8	109.5
O5_4—C1_4—O4_5	110.6 (4)	H4A_8—C4_8—H4C_8	109.5
O5_4—C1_4—C2_4	109.3 (4)	H4B_8—C4_8—H4C_8	109.5
O4_5—C1_4—C2_4	108.6 (4)	O1_8—C2_8—N3_8	126.6 (11)
O5_4—C1_4—H1_4	109.5	O1_8—C2_8—H2_8	116.7
O4_5—C1_4—H1_4	109.5	N3_8—C2_8—H2_8	116.7
C2_4—C1_4—H1_4	109.5	C2_8—N3_8—C4_8	122.1 (9)
O2_4—C2_4—C3_4	110.4 (4)	C2_8—N3_8—C5_8	122.6 (11)
O2_4—C2_4—C1_4	109.4 (4)	C4_8—N3_8—C5_8	115.3 (10)
C3_4—C2_4—C1_4	110.9 (4)	N3_8—C5_8—H5A_8	109.5
O2_4—C2_4—H2_4	108.7	N3_8—C5_8—H5B_8	109.5
C3_4—C2_4—H2_4	108.7	H5A_8—C5_8—H5B_8	109.5
C1_4—C2_4—H2_4	108.7	N3_8—C5_8—H5C_8	109.5
C2_4—O2_4—H2O_4	109.5	H5A_8—C5_8—H5C_8	109.5
O3_4—C3_4—C4_4	111.9 (4)	H5B_8—C5_8—H5C_8	109.5
O3_4—C3_4—C2_4	105.5 (4)	O1_8—C2'_8—N3'_8	125.3 (14)
C4_4—C3_4—C2_4	109.7 (4)	O1_8—C2'_8—H2'_8	117.4
O3_4—C3_4—H3_4	109.9	N3'_8—C2'_8—H2'_8	117.4
C4_4—C3_4—H3_4	109.9	C2'_8—N3'_8—C5'_8	122.0 (15)
C2_4—C3_4—H3_4	109.9	C2'_8—N3'_8—C4_8	120.9 (12)
C3_4—O3_4—H3O_4	109.5	C5'_8—N3'_8—C4_8	117.0 (13)
O4_4—C4_4—C3_4	106.1 (4)	N3'_8—C5'_8—H5A'_8	109.5
O4_4—C4_4—C5_4	110.6 (4)	N3'_8—C5'_8—H5B'_8	109.5
C3_4—C4_4—C5_4	112.8 (4)	H5A'_8—C5'_8—H5B'_8	109.5
O4_4—C4_4—H4_4	109.1	N3'_8—C5'_8—H5C'_8	109.5
C3_4—C4_4—H4_4	109.1	H5A'_8—C5'_8—H5C'_8	109.5
C5_4—C4_4—H4_4	109.1	H5B'_8—C5'_8—H5C'_8	109.5
C1_3—O4_4—C4_4	117.0 (4)	H1A_9—O1_9—H1B_9	118 (5)
O5_4—C5_4—C6_4	105.1 (4)	H2A_9—O2_9—H2B_9	107 (5)
O5_4—C5_4—C4_4	110.1 (4)	H3A_9—O3_9—H3B_9	102 (5)
C6_4—C5_4—C4_4	115.1 (4)	H4A_9—O4_9—H4B_9	114 (6)
O5_4—C5_4—H5_4	108.8	H5A_9—O5_9—H5B_9	104 (5)
C6_4—C5_4—H5_4	108.8	H6A_9—O6_9—H6B_9	111 (5)
C4_4—C5_4—H5_4	108.8	H7A_9—O7_9—H7B_9	106 (7)
C1_4—O5_4—C5_4	115.0 (4)	H8B_9—O8_9—H8A_9	118 (7)
O6_4—C6_4—C5_4	109.8 (4)	H8B'_9—O8'_9—H8A_9	113 (8)
O6_4—C6_4—H6A_4	109.7	H9B_9—O9_9—H9A_9	119 (6)
C5_4—C6_4—H6A_4	109.7	H9B'_9—O9'_9—H9A_9	102 (6)
O6_4—C6_4—H6B_4	109.7
O5_1—C1_1—C2_1—O2_1	−179.6 (4)	C3_4—C4_4—C5_4—C6_4	−168.4 (4)
O4_2—C1_1—C2_1—O2_1	61.4 (5)	O4_5—C1_4—O5_4—C5_4	57.5 (5)
O5_1—C1_1—C2_1—C3_1	61.2 (5)	C2_4—C1_4—O5_4—C5_4	−62.0 (5)
O4_2—C1_1—C2_1—C3_1	−57.8 (5)	C6_4—C5_4—O5_4—C1_4	−178.1 (4)
O2_1—C2_1—C3_1—O3_1	63.3 (5)	C4_4—C5_4—O5_4—C1_4	57.3 (5)
C1_1—C2_1—C3_1—O3_1	−177.2 (4)	O5_4—C5_4—C6_4—O6_4	−69.7 (5)
O2_1—C2_1—C3_1—C4_1	−175.7 (4)	C4_4—C5_4—C6_4—O6_4	51.7 (6)
C1_1—C2_1—C3_1—C4_1	−56.3 (5)	O4_6—C1_5—C2_5—O2_5	53.8 (5)
O3_1—C3_1—C4_1—O4_1	−67.8 (5)	O5_5—C1_5—C2_5—O2_5	176.7 (4)
C2_1—C3_1—C4_1—O4_1	171.6 (4)	O4_6—C1_5—C2_5—C3_5	−69.8 (5)
O3_1—C3_1—C4_1—C5_1	173.0 (4)	O5_5—C1_5—C2_5—C3_5	53.1 (5)
C2_1—C3_1—C4_1—C5_1	52.4 (6)	O2_5—C2_5—C3_5—O3_5	64.9 (5)
C3_1—C4_1—O4_1—C1_7	111.1 (4)	C1_5—C2_5—C3_5—O3_5	−174.3 (4)
C5_1—C4_1—O4_1—C1_7	−127.0 (4)	O2_5—C2_5—C3_5—C4_5	−174.2 (4)
O4_1—C4_1—C5_1—O5_1	−168.3 (4)	C1_5—C2_5—C3_5—C4_5	−53.3 (5)
C3_1—C4_1—C5_1—O5_1	−49.8 (6)	O3_5—C3_5—C4_5—O4_5	−65.0 (5)
O4_1—C4_1—C5_1—C6_1	73.4 (6)	C2_5—C3_5—C4_5—O4_5	176.8 (4)
C3_1—C4_1—C5_1—C6_1	−168.1 (5)	O3_5—C3_5—C4_5—C5_5	174.8 (4)
O4_2—C1_1—O5_1—C5_1	54.8 (5)	C2_5—C3_5—C4_5—C5_5	56.6 (5)
C2_1—C1_1—O5_1—C5_1	−62.7 (5)	O5_4—C1_4—O4_5—C4_5	115.1 (4)
C6_1—C5_1—O5_1—C1_1	177.7 (5)	C2_4—C1_4—O4_5—C4_5	−125.0 (4)
C4_1—C5_1—O5_1—C1_1	55.9 (6)	C3_5—C4_5—O4_5—C1_4	123.4 (4)
O5_1—C5_1—C6_1—O6'_1	48 (4)	C5_5—C4_5—O4_5—C1_4	−117.5 (4)
C4_1—C5_1—C6_1—O6'_1	168 (3)	O4_5—C4_5—C5_5—O5_5	−176.2 (4)
O5_1—C5_1—C6_1—O6_1	−65.4 (6)	C3_5—C4_5—C5_5—O5_5	−58.8 (5)
C4_1—C5_1—C6_1—O6_1	55.0 (7)	O4_5—C4_5—C5_5—C6_5	66.4 (5)
O4_3—C1_2—C2_2—O2_2	57.4 (5)	C3_5—C4_5—C5_5—C6_5	−176.2 (4)
O5_2—C1_2—C2_2—O2_2	179.2 (4)	O4_6—C1_5—O5_5—C5_5	62.4 (5)
O4_3—C1_2—C2_2—C3_2	−65.8 (5)	C2_5—C1_5—O5_5—C5_5	−59.1 (5)
O5_2—C1_2—C2_2—C3_2	56.0 (5)	C6_5—C5_5—O5_5—C1_5	−175.9 (4)
O2_2—C2_2—C3_2—O3_2	66.5 (5)	C4_5—C5_5—O5_5—C1_5	61.9 (5)
C1_2—C2_2—C3_2—O3_2	−173.6 (4)	O5_5—C5_5—C6_5—O6_5	−62.4 (5)
O2_2—C2_2—C3_2—C4_2	−172.4 (4)	C4_5—C5_5—C6_5—O6_5	56.2 (6)
C1_2—C2_2—C3_2—C4_2	−52.5 (5)	O4_7—C1_6—C2_6—O2_6	60.2 (5)
O3_2—C3_2—C4_2—O4_2	−66.4 (5)	O5_6—C1_6—C2_6—O2_6	179.5 (4)
C2_2—C3_2—C4_2—O4_2	173.9 (4)	O4_7—C1_6—C2_6—C3_6	−64.0 (5)
O3_2—C3_2—C4_2—C5_2	175.0 (4)	O5_6—C1_6—C2_6—C3_6	55.3 (5)
C2_2—C3_2—C4_2—C5_2	55.3 (5)	O2_6—C2_6—C3_6—O3_6	66.6 (5)
O5_1—C1_1—O4_2—C4_2	118.9 (5)	C1_6—C2_6—C3_6—O3_6	−171.6 (4)
C2_1—C1_1—O4_2—C4_2	−121.9 (4)	O2_6—C2_6—C3_6—C4_6	−171.4 (4)
C3_2—C4_2—O4_2—C1_1	131.7 (4)	C1_6—C2_6—C3_6—C4_6	−49.6 (5)
C5_2—C4_2—O4_2—C1_1	−108.6 (5)	O3_6—C3_6—C4_6—O4_6	−69.8 (5)
O4_2—C4_2—C5_2—O5_2	−176.1 (4)	C2_6—C3_6—C4_6—O4_6	169.4 (4)
C3_2—C4_2—C5_2—O5_2	−59.0 (5)	O3_6—C3_6—C4_6—C5_6	171.2 (4)
O4_2—C4_2—C5_2—C6_2	64.7 (6)	C2_6—C3_6—C4_6—C5_6	50.3 (6)
C3_2—C4_2—C5_2—C6_2	−178.2 (5)	O5_5—C1_5—O4_6—C4_6	102.8 (5)
O4_3—C1_2—O5_2—C5_2	58.9 (5)	C2_5—C1_5—O4_6—C4_6	−135.1 (4)
C2_2—C1_2—O5_2—C5_2	−62.2 (5)	C5_6—C4_6—O4_6—C1_5	−120.6 (5)
C6_2—C5_2—O5_2—C1_2	−173.4 (4)	C3_6—C4_6—O4_6—C1_5	118.6 (4)
C4_2—C5_2—O5_2—C1_2	62.8 (5)	O4_6—C4_6—C5_6—O5_6	−171.0 (4)
O5_2—C5_2—C6_2—O6_2	−69.5 (5)	C3_6—C4_6—C5_6—O5_6	−54.0 (5)
C4_2—C5_2—C6_2—O6_2	50.2 (6)	O4_6—C4_6—C5_6—C6_6	69.7 (5)
O4_4—C1_3—C2_3—O2_3	61.0 (5)	C3_6—C4_6—C5_6—C6_6	−173.3 (4)
O5_3—C1_3—C2_3—O2_3	−176.8 (4)	O4_7—C1_6—O5_6—C5_6	55.7 (5)
O4_4—C1_3—C2_3—C3_3	−64.1 (5)	C2_6—C1_6—O5_6—C5_6	−62.5 (5)
O5_3—C1_3—C2_3—C3_3	58.1 (5)	C4_6—C5_6—O5_6—C1_6	60.8 (5)
O2_3—C2_3—C3_3—O3_3	59.4 (5)	C6_6—C5_6—O5_6—C1_6	−174.5 (4)
C1_3—C2_3—C3_3—O3_3	−177.5 (4)	O5_6—C5_6—C6_6—O6_6	−59.2 (5)
O2_3—C2_3—C3_3—C4_3	178.5 (4)	C4_6—C5_6—C6_6—O6_6	62.0 (6)
C1_3—C2_3—C3_3—C4_3	−58.3 (5)	C4_1—O4_1—C1_7—O5_7	104.0 (4)
O3_3—C3_3—C4_3—O4_3	−63.9 (5)	C4_1—O4_1—C1_7—C2_7	−134.5 (4)
C2_3—C3_3—C4_3—O4_3	178.2 (4)	O4_1—C1_7—C2_7—O2_7	53.3 (5)
O3_3—C3_3—C4_3—C5_3	176.4 (4)	O5_7—C1_7—C2_7—O2_7	174.1 (4)
C2_3—C3_3—C4_3—C5_3	58.6 (6)	O4_1—C1_7—C2_7—C3_7	−67.5 (5)
O5_2—C1_2—O4_3—C4_3	99.3 (5)	O5_7—C1_7—C2_7—C3_7	53.3 (5)
C2_2—C1_2—O4_3—C4_3	−138.6 (4)	O2_7—C2_7—C3_7—O3_7	68.2 (5)
C3_3—C4_3—O4_3—C1_2	108.5 (5)	C1_7—C2_7—C3_7—O3_7	−170.2 (4)
C5_3—C4_3—O4_3—C1_2	−131.4 (4)	O2_7—C2_7—C3_7—C4_7	−172.8 (4)
O4_3—C4_3—C5_3—O5_3	−175.8 (4)	C1_7—C2_7—C3_7—C4_7	−51.2 (6)
C3_3—C4_3—C5_3—O5_3	−57.2 (5)	O3_7—C3_7—C4_7—O4_7	−65.5 (5)
O4_3—C4_3—C5_3—C6_3	67.0 (6)	C2_7—C3_7—C4_7—O4_7	173.6 (4)
C3_3—C4_3—C5_3—C6_3	−174.4 (5)	O3_7—C3_7—C4_7—C5_7	175.2 (4)
O4_4—C1_3—O5_3—C5_3	59.7 (5)	C2_7—C3_7—C4_7—C5_7	54.3 (5)
C2_3—C1_3—O5_3—C5_3	−60.6 (5)	O5_6—C1_6—O4_7—C4_7	120.3 (4)
C6_3—C5_3—O5_3—C1_3	−177.7 (4)	C2_6—C1_6—O4_7—C4_7	−119.0 (4)
C4_3—C5_3—O5_3—C1_3	59.9 (5)	C3_7—C4_7—O4_7—C1_6	142.3 (4)
O5_3—C5_3—C6_3—O6_3	−65.0 (6)	C5_7—C4_7—O4_7—C1_6	−98.1 (5)
C4_3—C5_3—C6_3—O6_3	53.4 (6)	O4_7—C4_7—C5_7—O5_7	−175.2 (4)
O5_4—C1_4—C2_4—O2_4	−179.2 (4)	C3_7—C4_7—C5_7—O5_7	−58.6 (5)
O4_5—C1_4—C2_4—O2_4	60.1 (5)	O4_7—C4_7—C5_7—C6_7	64.9 (5)
O5_4—C1_4—C2_4—C3_4	58.8 (5)	C3_7—C4_7—C5_7—C6_7	−178.5 (4)
O4_5—C1_4—C2_4—C3_4	−61.9 (5)	O4_1—C1_7—O5_7—C5_7	60.4 (5)
O2_4—C2_4—C3_4—O3_4	64.7 (5)	C2_7—C1_7—O5_7—C5_7	−59.8 (5)
C1_4—C2_4—C3_4—O3_4	−173.9 (4)	C6_7—C5_7—O5_7—C1_7	−174.4 (4)
O2_4—C2_4—C3_4—C4_4	−174.6 (4)	C4_7—C5_7—O5_7—C1_7	62.0 (5)
C1_4—C2_4—C3_4—C4_4	−53.2 (5)	O5_7—C5_7—C6_7—O6_7	−68.4 (5)
O3_4—C3_4—C4_4—O4_4	−72.7 (5)	C4_7—C5_7—C6_7—O6_7	52.0 (5)
C2_4—C3_4—C4_4—O4_4	170.5 (4)	C2'_8—O1_8—C2_8—N3_8	89 (3)
O3_4—C3_4—C4_4—C5_4	166.0 (4)	O1_8—C2_8—N3_8—C4_8	−2 (2)
C2_4—C3_4—C4_4—C5_4	49.3 (5)	O1_8—C2_8—N3_8—C5_8	176.2 (14)
O5_3—C1_3—O4_4—C4_4	101.4 (5)	N3'_8—C4_8—N3_8—C2_8	−82 (2)
C2_3—C1_3—O4_4—C4_4	−138.4 (4)	N3'_8—C4_8—N3_8—C5_8	100 (2)
C3_4—C4_4—O4_4—C1_3	154.7 (4)	C2_8—O1_8—C2'_8—N3'_8	−79 (3)
C5_4—C4_4—O4_4—C1_3	−82.6 (5)	O1_8—C2'_8—N3'_8—C5'_8	178.1 (18)
O4_4—C4_4—C5_4—O5_4	−168.5 (4)	O1_8—C2'_8—N3'_8—C4_8	2 (2)
C3_4—C4_4—C5_4—O5_4	−49.8 (5)	N3_8—C4_8—N3'_8—C2'_8	80 (2)
O4_4—C4_4—C5_4—C6_4	72.9 (5)	N3_8—C4_8—N3'_8—C5'_8	−97 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2_1—H2O_1···O3_9^i	0.84	1.95	2.785 (6)	174
O3_1—H3O_1···O2_7	0.84	1.98	2.816 (5)	178
O6_1—H6O_1···O7_9	0.84	1.81	2.643 (11)	171
O6′_1—H6O′_1···O8′_9^ii	0.84	2.10	2.92 (6)	169
O2_2—H2O_2···O1_8^i	0.84	1.92	2.707 (6)	154
O3_2—H3O_2···O2_1	0.84	2.10	2.791 (5)	139
O6_2—H6O_2···O4_9	0.84	1.95	2.733 (6)	154
O2_3—H2O_3···O2_9	0.84	1.82	2.638 (5)	163
O3_3—H3O_3···O2_2	0.84	2.01	2.828 (5)	164
O6_3—H6O_3···O9_9	0.84	1.93	2.743 (9)	162
O6_3—H6O_3···O9′_9	0.84	1.97	2.784 (18)	163
O2_4—H2O_4···O10_9	0.84	2.03	2.711 (9)	138
O2_4—H2O_4···O10′_9	0.84	1.90	2.691 (8)	156
O3_4—H3O_4···O2_9	0.84	1.90	2.723 (5)	165
O6_4—H6O_4···O1_9	0.84	1.86	2.688 (6)	167
O2_5—H2O_5···O6_6^iii	0.84	1.94	2.776 (5)	174
O3_5—H3O_5···O2_4	0.84	1.86	2.689 (5)	168
O6_5—H6O_5···O3_6^iv	0.84	2.01	2.835 (5)	169
O2_6—H2O_6···O3_7	0.84	2.08	2.916 (5)	171
O3_6—H3O_6···O2_5	0.84	2.04	2.875 (5)	174
O6_6—H6O_6···O2_7^v	0.84	2.40	3.188 (5)	156
O2_7—H2O_7···O6_9^i	0.84	1.94	2.733 (6)	158
O3_7—H3O_7···O3_5^iii	0.84	1.90	2.743 (5)	178
O6_7—H6O_7···O6_4^vi	0.84	1.98	2.786 (5)	162
O1_9—H1A_9···O3_1^vii	0.84 (3)	1.93 (3)	2.766 (5)	173 (6)
O1_9—H1B_9···O2_3^v	0.85 (3)	1.87 (4)	2.652 (5)	151 (6)
O2_9—H2A_9···O6_9^viii	0.86 (3)	1.96 (4)	2.721 (6)	147 (6)
O2_9—H2B_9···O6_5^i	0.87 (3)	1.86 (4)	2.686 (5)	157 (6)
O3_9—H3A_9···O6_3^ix	0.91 (3)	1.90 (4)	2.776 (6)	161 (6)
O3_9—H3B_9···O11′_9	0.90 (3)	2.04 (4)	2.93 (2)	170 (7)
O3_9—H3B_9···O11"_9	0.90 (3)	1.90 (4)	2.770 (9)	162 (7)
O4_9—H4A_9···O3_2^ix	0.86 (3)	2.03 (3)	2.842 (6)	159 (7)
O5_9—H5A_9···O6_4^vi	0.89 (3)	1.84 (4)	2.685 (6)	156 (7)
O5_9—H5B_9···O6_1	0.86 (3)	1.96 (5)	2.676 (7)	139 (7)
O6_9—H6A_9···O6_7	0.88 (3)	1.87 (3)	2.748 (6)	176 (7)
O6_9—H6B_9···O10′_9^iv	0.88 (3)	1.73 (4)	2.549 (9)	153 (7)
O6_9—H6B_9···O10"_9^iv	0.88 (3)	2.09 (4)	2.931 (9)	159 (7)
O7_9—H7A_9···O12_9^x	0.87 (3)	2.05 (13)	2.552 (19)	116 (11)
O7_9—H7A_9···O12′_9^x	0.87 (3)	1.91 (7)	2.739 (18)	159 (14)
O7_9—H7B_9···O12"_9	0.86 (3)	2.39 (16)	2.832 (18)	112 (13)
O8_9—H8A_9···O6_2^ix	0.85 (7)	2.10 (8)	2.819 (13)	143 (7)
O8_9—H8B_9···O2_2^v	0.87 (11)	2.17 (11)	3.007 (12)	163 (11)
O8′_9—H8A_9···O6_2^ix	0.91 (7)	2.10 (8)	2.78 (2)	131 (6)
O8′_9—H8B′_9···O7_9^ix	0.87 (6)	1.63 (10)	2.30 (2)	131 (16)
O9_9—H9A_9···O5_9^xi	0.85 (5)	2.01 (5)	2.832 (10)	162 (5)
O9_9—H9B_9···O11"_9^ii	0.86 (3)	2.07 (6)	2.829 (13)	147 (10)
O9′_9—H9A_9···O5_9^xi	0.89 (6)	2.01 (5)	2.762 (18)	141 (5)
O9′_9—H9B′_9···O8_9	0.89 (14)	2.31 (18)	3.14 (2)	157 (17)

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