Dimethyl-ammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetra-methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa-hydro-1H-xanthen-9-yl)cyclo-hex-1-enolate 9-(2-hydr-oxy-4,4-dimethyl-6-oxocyclo-hex-1-en-yl)-3,3,6,6-tetra-methyl-3,4,5,6,7,9-hexa-hydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate.

The main mol-ecule of the title compound, C(2)H(8)N(+)·C(25)H(31)O(5) (-)·C(25)H(32)O(5)·0.5C(6)H(14)·H(2)O, exists as two crystallographically independent mol-ecules, the hydr-oxy group of one being deprotonated. The pyran rings of both independent units adopt boat conformations. One of the two cyclo-hexene rings of the xanthene unit adopts an envelope conformation whereas the other is in a half-chair conformation. The cyclo-hexene ring attached to the xanthene unit adopts an envelope conformation. The n-hexane solvent mol-ecule is disordered about a crystallographic glide plane and the symmetry-independent components are again disordered over two positions, each with an occupancy of 0.25. In the crystal structure, the xanthene derivatives are linked by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds, forming a three-dimensional network with channels along the a axis. The dimethyl-ammonium cations and water mol-ecules lie in small channels and are linked to the framework via O-H.·O and N-H⋯O hydrogen bonds. The n-hexane solvent mol-ecules occupy large channels.

Related literature

For general background and the preparation and applications of the title compound, see: Ashry et al. (2006 ▶); Rubinov et al. (1999 ▶); Saitoh et al. (2006 ▶). For ring conformations, see: Cremer & Pople (1975 ▶). For related structures, see: Jeyakanthan et al. (1999 ▶); Odabaşoğlu et al. (2008 ▶). For the stability of the temperature controller used for the data collection, see: Cosier & Glazer (1986 ▶).

Experimental

Crystal data

C2H8N+·C25H31O5 −·C25H32O5·0.5C6H14·H2O

M = 931.20

Orthorhombic,

a = 11.2438 (2) Å

b = 20.1671 (3) Å

c = 23.6474 (3) Å

V = 5362.16 (14) Å3

Z = 4

Mo Kα radiation

μ = 0.08 mm−1

T = 100 K

0.48 × 0.38 × 0.20 mm

Data collection

Bruker SMART APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2009 ▶) T min = 0.963, T max = 0.984

31958 measured reflections

8021 independent reflections

6458 reflections with I > 2σ(I)

R int = 0.040

Refinement

R[F 2 > 2σ(F 2)] = 0.052

wR(F 2) = 0.145

S = 1.03

8021 reflections

640 parameters

19 restraints

H-atom parameters constrained

Δρmax = 0.48 e Å−3

Δρmin = −0.28 e Å−3

Data collection: APEX2 (Bruker, 2009 ▶); cell refinement: SAINT (Bruker, 2009 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2009 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810003107/ci5021sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810003107/ci5021Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

C2H8N+·C25H31O5−·C25H32O5·0.5C6H14·H2O	F(000) = 2020
Mr = 931.20	Dx = 1.153 Mg m−3
Orthorhombic, Pna21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2n	Cell parameters from 8018 reflections
a = 11.2438 (2) Å	θ = 2.3–27.8°
b = 20.1671 (3) Å	µ = 0.08 mm−1
c = 23.6474 (3) Å	T = 100 K
V = 5362.16 (14) Å3	Block, green
Z = 4	0.48 × 0.38 × 0.20 mm

Bruker SMART APEXII CCD area-detector diffractometer	8021 independent reflections
Radiation source: fine-focus sealed tube	6458 reflections with I > 2σ(I)
graphite	Rint = 0.040
φ and ω scans	θmax = 30.1°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2009)	h = −15→15
Tmin = 0.963, Tmax = 0.984	k = −24→28
31958 measured reflections	l = −33→23

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.052	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.145	H-atom parameters constrained
S = 1.03	w = 1/[σ2(Fo2) + (0.0895P)2 + 0.2048P] where P = (Fo2 + 2Fc2)/3
8021 reflections	(Δ/σ)max = 0.001
640 parameters	Δρmax = 0.48 e Å−3
19 restraints	Δρmin = −0.28 e Å−3

Experimental. The crystal was placed in the cold stream of an Oxford Cyrosystems Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating at 100.0 (1)K.

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.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

	x	y	z	Uiso*/Ueq	Occ. (<1)
O1A	0.40532 (16)	0.38960 (9)	0.07400 (7)	0.0230 (4)
O2A	0.20587 (19)	0.44391 (10)	−0.09549 (8)	0.0320 (5)
O3A	0.07499 (18)	0.25143 (9)	0.03492 (8)	0.0279 (4)
O4A	−0.05916 (17)	0.36915 (9)	−0.03060 (8)	0.0264 (4)
O5A	0.19677 (17)	0.46088 (9)	0.10553 (7)	0.0239 (4)
C1A	0.3864 (2)	0.42668 (12)	0.02593 (11)	0.0219 (5)
C2A	0.4877 (2)	0.47346 (13)	0.01506 (11)	0.0254 (5)
H2A	0.5539	0.4491	−0.0011	0.030*
H2B	0.5139	0.4925	0.0506	0.030*
C3A	0.4517 (3)	0.52930 (13)	−0.02534 (11)	0.0254 (5)
C4A	0.3920 (3)	0.49699 (14)	−0.07642 (11)	0.0266 (5)
H4A	0.3657	0.5316	−0.1020	0.032*
H4B	0.4505	0.4703	−0.0963	0.032*
C5A	0.2873 (2)	0.45387 (12)	−0.06170 (11)	0.0232 (5)
C6A	0.2893 (2)	0.41933 (12)	−0.00681 (10)	0.0200 (5)
C7A	0.1862 (2)	0.37597 (12)	0.00998 (10)	0.0194 (5)
H7A	0.1596	0.3519	−0.0237	0.023*
C8A	0.2320 (2)	0.32568 (12)	0.05230 (10)	0.0211 (5)
C9A	0.1683 (2)	0.26346 (12)	0.05998 (11)	0.0218 (5)
C10A	0.2249 (3)	0.21248 (13)	0.09860 (12)	0.0296 (6)
H10A	0.2829	0.1872	0.0772	0.035*
H10B	0.1640	0.1819	0.1115	0.035*
C11A	0.2865 (3)	0.24320 (14)	0.15039 (12)	0.0286 (6)
C12A	0.3784 (2)	0.29328 (13)	0.12886 (11)	0.0255 (5)
H12A	0.4041	0.3209	0.1602	0.031*
H12B	0.4474	0.2694	0.1149	0.031*
C13A	0.3317 (2)	0.33670 (12)	0.08282 (11)	0.0217 (5)
C14A	0.0810 (2)	0.41625 (12)	0.03236 (11)	0.0202 (5)
C15A	−0.0335 (2)	0.41081 (11)	0.00663 (10)	0.0203 (5)
C16A	−0.1331 (2)	0.45688 (13)	0.02524 (12)	0.0251 (5)
H16A	−0.1869	0.4320	0.0493	0.030*
H16B	−0.1774	0.4703	−0.0080	0.030*
C17A	−0.0947 (2)	0.51939 (12)	0.05702 (11)	0.0217 (5)
C18A	−0.0049 (2)	0.49856 (13)	0.10225 (11)	0.0242 (5)
H18A	0.0272	0.5381	0.1200	0.029*
H18B	−0.0460	0.4733	0.1312	0.029*
C19A	0.0967 (2)	0.45751 (12)	0.07962 (10)	0.0210 (5)
C20A	0.3661 (3)	0.57760 (14)	0.00350 (13)	0.0329 (6)
H20A	0.3420	0.6110	−0.0231	0.049*
H20B	0.4053	0.5982	0.0350	0.049*
H20C	0.2975	0.5539	0.0166	0.049*
C21A	0.5624 (3)	0.56702 (16)	−0.04494 (13)	0.0345 (7)
H21A	0.5401	0.5992	−0.0729	0.052*
H21B	0.6183	0.5364	−0.0610	0.052*
H21C	0.5980	0.5891	−0.0132	0.052*
C22A	0.1961 (3)	0.2771 (2)	0.18799 (13)	0.0423 (8)
H22A	0.1609	0.3136	0.1680	0.063*
H22B	0.2347	0.2933	0.2215	0.063*
H22C	0.1352	0.2460	0.1984	0.063*
C23A	0.3510 (3)	0.18878 (17)	0.18375 (16)	0.0439 (8)
H23A	0.2936	0.1590	0.1999	0.066*
H23B	0.3972	0.2086	0.2134	0.066*
H23C	0.4026	0.1646	0.1588	0.066*
C24A	−0.0372 (3)	0.56907 (14)	0.01634 (12)	0.0315 (6)
H24A	0.0290	0.5485	−0.0023	0.047*
H24B	−0.0100	0.6070	0.0372	0.047*
H24C	−0.0946	0.5829	−0.0113	0.047*
C25A	−0.2012 (3)	0.55234 (16)	0.08483 (13)	0.0333 (6)
H25A	−0.2406	0.5210	0.1089	0.050*
H25B	−0.2554	0.5674	0.0562	0.050*
H25C	−0.1748	0.5895	0.1069	0.050*
O1B	−0.00738 (16)	0.60448 (8)	0.22261 (7)	0.0212 (4)
O2B	0.23071 (18)	0.53361 (9)	0.37642 (7)	0.0266 (4)
O3B	0.3163 (2)	0.74774 (11)	0.25737 (9)	0.0367 (5)
O4B	0.44844 (17)	0.61828 (9)	0.33352 (8)	0.0272 (4)
O5B	0.21200 (16)	0.54438 (9)	0.18264 (7)	0.0230 (4)
H5OB	0.2192	0.5202	0.1549	0.035*
C1B	0.0201 (2)	0.56519 (12)	0.26823 (10)	0.0200 (5)
C2B	−0.0728 (2)	0.51373 (12)	0.27835 (11)	0.0229 (5)
H2C	−0.1048	0.4992	0.2423	0.027*
H2D	−0.1373	0.5330	0.3000	0.027*
C3B	−0.0228 (2)	0.45368 (12)	0.31038 (11)	0.0242 (5)
C4B	0.0443 (3)	0.48012 (13)	0.36252 (11)	0.0254 (5)
H4C	−0.0123	0.5009	0.3879	0.031*
H4D	0.0801	0.4431	0.3824	0.031*
C5B	0.1397 (2)	0.52953 (12)	0.34798 (10)	0.0212 (5)
C6B	0.1197 (2)	0.57298 (12)	0.29920 (10)	0.0193 (5)
C7B	0.2158 (2)	0.62140 (11)	0.28249 (10)	0.0180 (4)
H7B	0.2412	0.6453	0.3165	0.022*
C8B	0.1635 (2)	0.67112 (12)	0.24145 (11)	0.0202 (5)
C9B	0.2234 (3)	0.73471 (13)	0.23309 (12)	0.0260 (5)
C10B	0.1621 (3)	0.78421 (14)	0.19539 (14)	0.0331 (6)
H10C	0.2203	0.8161	0.1821	0.040*
H10D	0.1033	0.8081	0.2174	0.040*
C11B	0.1011 (3)	0.75288 (15)	0.14464 (14)	0.0326 (6)
C12B	0.0122 (2)	0.70132 (13)	0.16690 (12)	0.0276 (6)
H12C	−0.0578	0.7241	0.1811	0.033*
H12D	−0.0127	0.6730	0.1359	0.033*
C13B	0.0629 (2)	0.65929 (11)	0.21284 (11)	0.0209 (5)
C14B	0.3234 (2)	0.58432 (12)	0.25854 (10)	0.0188 (5)
C15B	0.4346 (2)	0.58579 (12)	0.28963 (11)	0.0212 (5)
C16B	0.5389 (2)	0.54591 (12)	0.26644 (11)	0.0233 (5)
H16C	0.5916	0.5344	0.2974	0.028*
H16D	0.5833	0.5734	0.2402	0.028*
C17B	0.5006 (2)	0.48219 (12)	0.23613 (11)	0.0234 (5)
C18B	0.4128 (2)	0.50197 (13)	0.18981 (11)	0.0245 (5)
H18C	0.4553	0.5256	0.1603	0.029*
H18D	0.3793	0.4622	0.1732	0.029*
C19B	0.3128 (2)	0.54520 (12)	0.21138 (10)	0.0194 (5)
C20B	0.0617 (3)	0.41407 (14)	0.27239 (13)	0.0301 (6)
H20D	0.0192	0.3983	0.2399	0.045*
H20E	0.0929	0.3770	0.2931	0.045*
H20F	0.1260	0.4421	0.2604	0.045*
C21B	−0.1251 (3)	0.40906 (14)	0.33016 (13)	0.0322 (6)
H21D	−0.1675	0.3925	0.2979	0.048*
H21E	−0.1782	0.4342	0.3536	0.048*
H21F	−0.0935	0.3725	0.3514	0.048*
C22B	0.1928 (3)	0.7193 (2)	0.10600 (13)	0.0420 (8)
H22D	0.2349	0.6859	0.1269	0.063*
H22E	0.2482	0.7518	0.0924	0.063*
H22F	0.1528	0.6991	0.0745	0.063*
C23B	0.0340 (3)	0.80580 (18)	0.11072 (19)	0.0509 (10)
H23D	0.0892	0.8385	0.0972	0.076*
H23E	−0.0240	0.8267	0.1346	0.076*
H23F	−0.0052	0.7853	0.0792	0.076*
C24B	0.4438 (3)	0.43408 (13)	0.27822 (13)	0.0297 (6)
H24D	0.4215	0.3941	0.2590	0.045*
H24E	0.3744	0.4542	0.2945	0.045*
H24F	0.4998	0.4238	0.3076	0.045*
C25B	0.6089 (3)	0.44849 (16)	0.20926 (14)	0.0343 (6)
H25D	0.5837	0.4094	0.1894	0.051*
H25E	0.6645	0.4365	0.2383	0.051*
H25F	0.6462	0.4785	0.1832	0.051*
O1W	0.30424 (18)	0.65488 (10)	0.43443 (8)	0.0309 (4)
H1W1	0.3303	0.6161	0.4410	0.046*
H2W1	0.2280	0.6482	0.4431	0.046*
N1	0.4847 (2)	0.75319 (10)	0.41903 (9)	0.0224 (4)
H1N1	0.4923	0.7866	0.4424	0.027*
H2N1	0.4223	0.7286	0.4234	0.027*
C26	0.5972 (3)	0.71579 (16)	0.41662 (17)	0.0443 (8)
H26A	0.6188	0.7016	0.4540	0.066*
H26B	0.6588	0.7437	0.4016	0.066*
H26C	0.5874	0.6777	0.3927	0.066*
C27	0.4533 (3)	0.78416 (15)	0.36451 (12)	0.0357 (7)
H27A	0.3823	0.8101	0.3690	0.054*
H27B	0.4399	0.7502	0.3367	0.054*
H27C	0.5172	0.8123	0.3523	0.054*
C28	−0.1459 (18)	0.7689 (14)	0.8581 (10)	0.095 (7)*	0.25
H28A	−0.2233	0.7554	0.8708	0.143*	0.25
H28B	−0.1442	0.8162	0.8538	0.143*	0.25
H28C	−0.1289	0.7483	0.8224	0.143*	0.25
C29	−0.0513 (16)	0.7452 (12)	0.8987 (9)	0.091 (7)*	0.25
H29A	−0.0567	0.6980	0.9034	0.110*	0.25
H29B	−0.0719	0.7650	0.9343	0.110*	0.25
C30	0.0716 (16)	0.7662 (11)	0.8792 (8)	0.075 (5)*	0.25
H30A	0.0705	0.8124	0.8693	0.090*	0.25
H30B	0.0896	0.7429	0.8448	0.090*	0.25
C31	0.1606 (17)	0.7533 (15)	0.9274 (9)	0.105 (8)*	0.25
H31A	0.1600	0.7118	0.9473	0.126*	0.25
H31B	0.1689	0.7889	0.9540	0.126*	0.25
C32	0.2838 (17)	0.773 (2)	0.9061 (12)	0.120 (10)*	0.25
H32A	0.2741	0.8105	0.8815	0.144*	0.25
H32B	0.2839	0.7332	0.8839	0.144*	0.25
C33	0.375 (2)	0.768 (4)	0.9532 (17)	0.28 (4)*	0.25
H33A	0.4423	0.7695	0.9283	0.420*	0.25
H33B	0.3720	0.8077	0.9754	0.420*	0.25
H33C	0.3818	0.7302	0.9778	0.420*	0.25
C28X	−0.1944 (19)	0.743 (2)	0.8716 (16)	0.164 (18)*	0.25
H28D	−0.2389	0.7398	0.8371	0.246*	0.25
H28E	−0.2107	0.7055	0.8950	0.246*	0.25
H28F	−0.2169	0.7830	0.8912	0.246*	0.25
C29X	−0.0707 (19)	0.7670 (16)	0.8539 (10)	0.116 (10)*	0.25
H29C	−0.0644	0.8033	0.8279	0.139*	0.25
H29D	−0.0583	0.7279	0.8316	0.139*	0.25
C30X	0.0192 (17)	0.7572 (13)	0.9005 (8)	0.088 (7)*	0.25
H30C	0.0166	0.7177	0.9232	0.105*	0.25
H30D	0.0014	0.7926	0.9263	0.105*	0.25
C31X	0.1456 (17)	0.7710 (14)	0.8791 (8)	0.098 (8)*	0.25
H31C	0.1619	0.8151	0.8662	0.117*	0.25
H31D	0.1731	0.7401	0.8511	0.117*	0.25
C32X	0.2331 (18)	0.760 (2)	0.9278 (9)	0.126 (11)*	0.25
H32C	0.2180	0.7157	0.9414	0.151*	0.25
H32D	0.2094	0.7913	0.9559	0.151*	0.25
C33X	0.3598 (18)	0.7691 (15)	0.9074 (11)	0.101 (8)*	0.25
H33D	0.4098	0.7623	0.9399	0.151*	0.25
H33E	0.3801	0.7375	0.8786	0.151*	0.25
H33F	0.3714	0.8132	0.8932	0.151*	0.25

	U11	U22	U33	U12	U13	U23
O1A	0.0221 (9)	0.0246 (8)	0.0224 (9)	0.0006 (7)	−0.0049 (7)	0.0015 (7)
O2A	0.0353 (12)	0.0373 (10)	0.0235 (9)	−0.0043 (9)	−0.0110 (8)	0.0036 (8)
O3A	0.0297 (10)	0.0314 (9)	0.0226 (9)	−0.0045 (8)	−0.0035 (8)	0.0001 (8)
O4A	0.0254 (9)	0.0249 (8)	0.0289 (9)	0.0029 (8)	−0.0095 (8)	−0.0076 (7)
O5A	0.0224 (9)	0.0292 (9)	0.0202 (8)	0.0056 (7)	−0.0059 (7)	−0.0081 (7)
C1A	0.0241 (13)	0.0225 (11)	0.0192 (11)	0.0032 (10)	−0.0002 (10)	−0.0007 (9)
C2A	0.0228 (13)	0.0299 (12)	0.0235 (12)	−0.0028 (10)	−0.0046 (10)	0.0009 (10)
C3A	0.0258 (13)	0.0269 (11)	0.0234 (12)	−0.0040 (11)	−0.0018 (10)	0.0022 (10)
C4A	0.0295 (14)	0.0301 (12)	0.0203 (12)	−0.0029 (11)	−0.0023 (10)	0.0036 (10)
C5A	0.0256 (13)	0.0248 (11)	0.0192 (11)	0.0015 (10)	−0.0013 (10)	−0.0012 (9)
C6A	0.0208 (12)	0.0208 (11)	0.0184 (11)	0.0019 (9)	−0.0009 (9)	−0.0021 (9)
C7A	0.0205 (11)	0.0212 (10)	0.0164 (11)	0.0019 (9)	−0.0010 (9)	−0.0025 (9)
C8A	0.0217 (12)	0.0228 (10)	0.0189 (11)	0.0054 (10)	0.0011 (10)	−0.0015 (9)
C9A	0.0260 (13)	0.0234 (11)	0.0159 (10)	0.0019 (10)	0.0019 (10)	−0.0020 (9)
C10A	0.0299 (14)	0.0232 (11)	0.0357 (15)	0.0008 (11)	−0.0042 (12)	0.0065 (11)
C11A	0.0225 (13)	0.0345 (14)	0.0289 (13)	−0.0012 (11)	−0.0028 (11)	0.0109 (11)
C12A	0.0232 (13)	0.0307 (12)	0.0225 (12)	0.0048 (11)	−0.0003 (10)	0.0044 (10)
C13A	0.0202 (12)	0.0247 (11)	0.0201 (11)	0.0038 (10)	0.0029 (10)	−0.0007 (9)
C14A	0.0203 (12)	0.0213 (10)	0.0191 (11)	0.0029 (9)	−0.0032 (9)	−0.0031 (9)
C15A	0.0221 (12)	0.0188 (10)	0.0200 (11)	0.0026 (9)	−0.0022 (9)	−0.0013 (9)
C16A	0.0208 (12)	0.0271 (12)	0.0273 (13)	0.0033 (10)	−0.0036 (10)	−0.0036 (10)
C17A	0.0209 (12)	0.0246 (11)	0.0195 (11)	0.0067 (10)	−0.0040 (9)	−0.0052 (9)
C18A	0.0256 (13)	0.0286 (12)	0.0184 (11)	0.0063 (10)	−0.0028 (10)	−0.0057 (10)
C19A	0.0236 (12)	0.0212 (11)	0.0182 (11)	0.0020 (10)	−0.0034 (10)	−0.0022 (9)
C20A	0.0355 (16)	0.0269 (12)	0.0362 (15)	−0.0031 (12)	0.0002 (13)	−0.0031 (11)
C21A	0.0313 (15)	0.0378 (14)	0.0344 (15)	−0.0138 (13)	−0.0067 (12)	0.0091 (12)
C22A	0.0280 (15)	0.074 (2)	0.0251 (14)	−0.0032 (15)	0.0013 (12)	0.0021 (15)
C23A	0.0373 (17)	0.0426 (17)	0.052 (2)	−0.0061 (15)	−0.0141 (16)	0.0247 (15)
C24A	0.0419 (16)	0.0257 (12)	0.0267 (14)	0.0034 (12)	−0.0031 (12)	−0.0008 (11)
C25A	0.0268 (14)	0.0407 (15)	0.0323 (15)	0.0123 (12)	−0.0049 (12)	−0.0111 (12)
O1B	0.0205 (9)	0.0234 (8)	0.0196 (8)	0.0017 (7)	−0.0009 (7)	0.0009 (7)
O2B	0.0311 (10)	0.0288 (9)	0.0201 (9)	−0.0009 (8)	−0.0039 (8)	0.0000 (7)
O3B	0.0380 (13)	0.0371 (11)	0.0349 (11)	−0.0134 (10)	−0.0096 (10)	0.0076 (9)
O4B	0.0261 (10)	0.0294 (9)	0.0259 (9)	0.0002 (8)	−0.0055 (8)	−0.0084 (8)
O5B	0.0238 (9)	0.0278 (9)	0.0175 (8)	0.0059 (7)	−0.0060 (7)	−0.0078 (7)
C1B	0.0214 (12)	0.0214 (10)	0.0173 (11)	0.0011 (10)	0.0018 (9)	−0.0033 (9)
C2B	0.0229 (12)	0.0250 (11)	0.0207 (12)	−0.0031 (10)	0.0017 (10)	−0.0026 (9)
C3B	0.0256 (13)	0.0252 (11)	0.0217 (12)	−0.0047 (10)	0.0011 (10)	−0.0030 (10)
C4B	0.0314 (14)	0.0280 (12)	0.0170 (11)	−0.0036 (11)	0.0004 (10)	0.0003 (10)
C5B	0.0263 (13)	0.0226 (11)	0.0148 (11)	0.0004 (10)	0.0013 (10)	−0.0038 (9)
C6B	0.0218 (12)	0.0188 (10)	0.0173 (11)	0.0028 (9)	0.0019 (9)	−0.0034 (8)
C7B	0.0176 (11)	0.0199 (10)	0.0166 (10)	0.0002 (9)	0.0012 (9)	−0.0035 (9)
C8B	0.0213 (12)	0.0196 (10)	0.0196 (11)	0.0023 (9)	0.0035 (9)	−0.0023 (9)
C9B	0.0245 (13)	0.0258 (12)	0.0277 (13)	0.0006 (11)	0.0020 (11)	0.0004 (10)
C10B	0.0286 (14)	0.0249 (12)	0.0458 (17)	−0.0026 (12)	0.0006 (13)	0.0093 (12)
C11B	0.0238 (13)	0.0351 (14)	0.0389 (15)	0.0014 (12)	−0.0019 (12)	0.0164 (13)
C12B	0.0225 (13)	0.0289 (12)	0.0315 (14)	0.0042 (11)	−0.0034 (11)	0.0065 (11)
C13B	0.0199 (12)	0.0207 (10)	0.0221 (12)	0.0022 (10)	0.0032 (9)	−0.0028 (9)
C14B	0.0185 (11)	0.0214 (10)	0.0166 (11)	0.0032 (9)	0.0006 (9)	−0.0015 (9)
C15B	0.0229 (12)	0.0203 (10)	0.0203 (11)	0.0006 (10)	−0.0025 (10)	−0.0003 (9)
C16B	0.0209 (12)	0.0271 (12)	0.0218 (12)	0.0011 (10)	−0.0020 (10)	−0.0035 (10)
C17B	0.0212 (12)	0.0270 (12)	0.0222 (12)	0.0067 (10)	−0.0021 (10)	−0.0043 (10)
C18B	0.0247 (13)	0.0305 (12)	0.0183 (11)	0.0082 (11)	−0.0034 (10)	−0.0079 (10)
C19B	0.0200 (12)	0.0228 (11)	0.0155 (11)	0.0026 (9)	−0.0004 (9)	−0.0018 (9)
C20B	0.0285 (14)	0.0265 (12)	0.0352 (15)	−0.0025 (11)	0.0016 (12)	−0.0066 (11)
C21B	0.0368 (16)	0.0292 (13)	0.0305 (14)	−0.0098 (12)	0.0005 (12)	0.0006 (11)
C22B	0.0281 (15)	0.071 (2)	0.0272 (14)	0.0002 (15)	0.0029 (13)	0.0176 (15)
C23B	0.0319 (17)	0.0468 (18)	0.074 (2)	−0.0052 (15)	−0.0131 (17)	0.0333 (19)
C24B	0.0321 (14)	0.0245 (12)	0.0326 (14)	0.0014 (11)	−0.0053 (12)	−0.0016 (11)
C25B	0.0248 (14)	0.0422 (15)	0.0358 (15)	0.0111 (12)	−0.0024 (12)	−0.0118 (13)
O1W	0.0320 (10)	0.0303 (9)	0.0305 (10)	−0.0071 (8)	0.0062 (9)	−0.0044 (8)
N1	0.0248 (11)	0.0230 (9)	0.0196 (10)	−0.0026 (9)	0.0008 (8)	0.0009 (8)
C26	0.0393 (18)	0.0306 (14)	0.063 (2)	0.0081 (14)	−0.0194 (17)	−0.0175 (15)
C27	0.053 (2)	0.0293 (13)	0.0245 (13)	−0.0020 (14)	−0.0030 (13)	0.0025 (11)

O1A—C13A	1.367 (3)	C10B—C11B	1.520 (5)
O1A—C1A	1.377 (3)	C10B—H10C	0.97
O2A—C5A	1.232 (3)	C10B—H10D	0.97
O3A—C9A	1.229 (3)	C11B—C23B	1.533 (4)
O4A—C15A	1.251 (3)	C11B—C22B	1.535 (5)
O5A—C19A	1.283 (3)	C11B—C12B	1.536 (4)
C1A—C6A	1.346 (4)	C12B—C13B	1.492 (4)
C1A—C2A	1.501 (4)	C12B—H12C	0.97
C2A—C3A	1.531 (4)	C12B—H12D	0.97
C2A—H2A	0.97	C14B—C19B	1.371 (3)
C2A—H2B	0.97	C14B—C15B	1.450 (3)
C3A—C4A	1.528 (4)	C15B—C16B	1.524 (4)
C3A—C20A	1.530 (4)	C16B—C17B	1.533 (4)
C3A—C21A	1.530 (4)	C16B—H16C	0.97
C4A—C5A	1.504 (4)	C16B—H16D	0.97
C4A—H4A	0.97	C17B—C18B	1.528 (4)
C4A—H4B	0.97	C17B—C24B	1.530 (4)
C5A—C6A	1.473 (3)	C17B—C25B	1.532 (4)
C6A—C7A	1.505 (4)	C18B—C19B	1.512 (3)
C7A—C8A	1.515 (3)	C18B—H18C	0.97
C7A—C14A	1.530 (3)	C18B—H18D	0.97
C7A—H7A	0.98	C20B—H20D	0.96
C8A—C13A	1.352 (4)	C20B—H20E	0.96
C8A—C9A	1.456 (4)	C20B—H20F	0.96
C9A—C10A	1.515 (4)	C21B—H21D	0.96
C10A—C11A	1.538 (4)	C21B—H21E	0.96
C10A—H10A	0.97	C21B—H21F	0.96
C10A—H10B	0.97	C22B—H22D	0.96
C11A—C22A	1.514 (4)	C22B—H22E	0.96
C11A—C12A	1.532 (4)	C22B—H22F	0.96
C11A—C23A	1.534 (4)	C23B—H23D	0.96
C12A—C13A	1.493 (4)	C23B—H23E	0.96
C12A—H12A	0.97	C23B—H23F	0.96
C12A—H12B	0.97	C24B—H24D	0.96
C14A—C19A	1.404 (3)	C24B—H24E	0.96
C14A—C15A	1.429 (3)	C24B—H24F	0.96
C15A—C16A	1.520 (4)	C25B—H25D	0.96
C16A—C17A	1.530 (3)	C25B—H25E	0.96
C16A—H16A	0.97	C25B—H25F	0.96
C16A—H16B	0.97	O1W—H1W1	0.85
C17A—C25A	1.519 (4)	O1W—H2W1	0.89
C17A—C18A	1.530 (4)	N1—C26	1.474 (4)
C17A—C24A	1.532 (4)	N1—C27	1.476 (4)
C18A—C19A	1.509 (4)	N1—H1N1	0.88
C18A—H18A	0.97	N1—H2N1	0.86
C18A—H18B	0.97	C26—H26A	0.96
C20A—H20A	0.96	C26—H26B	0.96
C20A—H20B	0.96	C26—H26C	0.96
C20A—H20C	0.96	C27—H27A	0.96
C21A—H21A	0.96	C27—H27B	0.96
C21A—H21B	0.96	C27—H27C	0.96
C21A—H21C	0.96	C28—C29	1.511 (10)
C22A—H22A	0.96	C28—H28A	0.96
C22A—H22B	0.96	C28—H28B	0.96
C22A—H22C	0.96	C28—H28C	0.96
C23A—H23A	0.96	C29—C30	1.518 (10)
C23A—H23B	0.96	C29—H29A	0.96
C23A—H23C	0.96	C29—H29B	0.96
C24A—H24A	0.96	C30—C31	1.539 (10)
C24A—H24B	0.96	C30—H30A	0.96
C24A—H24C	0.96	C30—H30B	0.96
C25A—H25A	0.96	C31—C32	1.526 (10)
C25A—H25B	0.96	C31—H31A	0.96
C25A—H25C	0.96	C31—H31B	0.96
O1B—C1B	1.374 (3)	C32—C33	1.516 (10)
O1B—C13B	1.379 (3)	C32—H32A	0.96
O2B—C5B	1.227 (3)	C32—H32B	0.96
O3B—C9B	1.221 (3)	C33—H33A	0.96
O4B—C15B	1.237 (3)	C33—H33B	0.96
O5B—C19B	1.322 (3)	C33—H33C	0.96
O5B—H5OB	0.82	C28X—C29X	1.529 (10)
C1B—C6B	1.347 (4)	C28X—H28D	0.96
C1B—C2B	1.492 (4)	C28X—H28E	0.96
C2B—C3B	1.535 (4)	C28X—H28F	0.96
C2B—H2C	0.97	C29X—C30X	1.508 (10)
C2B—H2D	0.97	C29X—H29C	0.96
C3B—C20B	1.532 (4)	C29X—H29D	0.96
C3B—C21B	1.533 (4)	C30X—C31X	1.534 (10)
C3B—C4B	1.541 (4)	C30X—H30C	0.96
C4B—C5B	1.504 (4)	C30X—H30D	0.96
C4B—H4C	0.97	C31X—C32X	1.530 (10)
C4B—H4D	0.97	C31X—H31C	0.96
C5B—C6B	1.466 (3)	C31X—H31D	0.96
C6B—C7B	1.509 (3)	C32X—C33X	1.516 (10)
C7B—C8B	1.514 (3)	C32X—H32C	0.96
C7B—C14B	1.532 (3)	C32X—H32D	0.96
C7B—H7B	0.98	C33X—H33D	0.96
C8B—C13B	1.339 (4)	C33X—H33E	0.96
C8B—C9B	1.462 (4)	C33X—H33F	0.96
C9B—C10B	1.506 (4)
C13A—O1A—C1A	117.2 (2)	H10C—C10B—H10D	107.7
C6A—C1A—O1A	122.7 (2)	C10B—C11B—C23B	110.2 (3)
C6A—C1A—C2A	125.9 (2)	C10B—C11B—C22B	110.5 (3)
O1A—C1A—C2A	111.4 (2)	C23B—C11B—C22B	109.0 (3)
C1A—C2A—C3A	111.6 (2)	C10B—C11B—C12B	107.7 (2)
C1A—C2A—H2A	109.3	C23B—C11B—C12B	109.3 (2)
C3A—C2A—H2A	109.3	C22B—C11B—C12B	110.1 (3)
C1A—C2A—H2B	109.3	C13B—C12B—C11B	112.7 (2)
C3A—C2A—H2B	109.3	C13B—C12B—H12C	109.1
H2A—C2A—H2B	108.0	C11B—C12B—H12C	109.1
C4A—C3A—C20A	110.3 (2)	C13B—C12B—H12D	109.1
C4A—C3A—C21A	109.2 (2)	C11B—C12B—H12D	109.1
C20A—C3A—C21A	109.3 (2)	H12C—C12B—H12D	107.8
C4A—C3A—C2A	107.2 (2)	C8B—C13B—O1B	122.9 (2)
C20A—C3A—C2A	110.9 (2)	C8B—C13B—C12B	126.1 (2)
C21A—C3A—C2A	109.9 (2)	O1B—C13B—C12B	111.0 (2)
C5A—C4A—C3A	114.0 (2)	C19B—C14B—C15B	120.0 (2)
C5A—C4A—H4A	108.7	C19B—C14B—C7B	120.8 (2)
C3A—C4A—H4A	108.7	C15B—C14B—C7B	118.9 (2)
C5A—C4A—H4B	108.7	O4B—C15B—C14B	123.0 (2)
C3A—C4A—H4B	108.7	O4B—C15B—C16B	119.0 (2)
H4A—C4A—H4B	107.6	C14B—C15B—C16B	118.0 (2)
O2A—C5A—C6A	120.4 (2)	C15B—C16B—C17B	113.2 (2)
O2A—C5A—C4A	121.7 (2)	C15B—C16B—H16C	108.9
C6A—C5A—C4A	117.7 (2)	C17B—C16B—H16C	108.9
C1A—C6A—C5A	117.8 (2)	C15B—C16B—H16D	108.9
C1A—C6A—C7A	122.4 (2)	C17B—C16B—H16D	108.9
C5A—C6A—C7A	119.7 (2)	H16C—C16B—H16D	107.7
C6A—C7A—C8A	107.6 (2)	C18B—C17B—C24B	111.2 (2)
C6A—C7A—C14A	112.2 (2)	C18B—C17B—C25B	109.4 (2)
C8A—C7A—C14A	112.9 (2)	C24B—C17B—C25B	108.7 (2)
C6A—C7A—H7A	108.0	C18B—C17B—C16B	107.3 (2)
C8A—C7A—H7A	108.0	C24B—C17B—C16B	110.2 (2)
C14A—C7A—H7A	108.0	C25B—C17B—C16B	110.1 (2)
C13A—C8A—C9A	118.9 (2)	C19B—C18B—C17B	112.9 (2)
C13A—C8A—C7A	121.6 (2)	C19B—C18B—H18C	109.0
C9A—C8A—C7A	119.5 (2)	C17B—C18B—H18C	109.0
O3A—C9A—C8A	122.0 (2)	C19B—C18B—H18D	109.0
O3A—C9A—C10A	121.0 (2)	C17B—C18B—H18D	109.0
C8A—C9A—C10A	117.0 (2)	H18C—C18B—H18D	107.8
C9A—C10A—C11A	113.3 (2)	O5B—C19B—C14B	120.0 (2)
C9A—C10A—H10A	108.9	O5B—C19B—C18B	117.2 (2)
C11A—C10A—H10A	108.9	C14B—C19B—C18B	122.8 (2)
C9A—C10A—H10B	108.9	C3B—C20B—H20D	109.5
C11A—C10A—H10B	108.9	C3B—C20B—H20E	109.5
H10A—C10A—H10B	107.7	H20D—C20B—H20E	109.5
C22A—C11A—C12A	110.5 (3)	C3B—C20B—H20F	109.5
C22A—C11A—C23A	109.8 (3)	H20D—C20B—H20F	109.5
C12A—C11A—C23A	108.9 (2)	H20E—C20B—H20F	109.5
C22A—C11A—C10A	110.3 (2)	C3B—C21B—H21D	109.5
C12A—C11A—C10A	107.8 (2)	C3B—C21B—H21E	109.5
C23A—C11A—C10A	109.5 (3)	H21D—C21B—H21E	109.5
C13A—C12A—C11A	113.0 (2)	C3B—C21B—H21F	109.5
C13A—C12A—H12A	109.0	H21D—C21B—H21F	109.5
C11A—C12A—H12A	109.0	H21E—C21B—H21F	109.5
C13A—C12A—H12B	109.0	C11B—C22B—H22D	109.5
C11A—C12A—H12B	109.0	C11B—C22B—H22E	109.5
H12A—C12A—H12B	107.8	H22D—C22B—H22E	109.5
C8A—C13A—O1A	123.3 (2)	C11B—C22B—H22F	109.5
C8A—C13A—C12A	125.8 (2)	H22D—C22B—H22F	109.5
O1A—C13A—C12A	110.8 (2)	H22E—C22B—H22F	109.5
C19A—C14A—C15A	119.8 (2)	C11B—C23B—H23D	109.5
C19A—C14A—C7A	119.5 (2)	C11B—C23B—H23E	109.5
C15A—C14A—C7A	120.6 (2)	H23D—C23B—H23E	109.5
O4A—C15A—C14A	124.0 (2)	C11B—C23B—H23F	109.5
O4A—C15A—C16A	116.4 (2)	H23D—C23B—H23F	109.5
C14A—C15A—C16A	119.6 (2)	H23E—C23B—H23F	109.5
C15A—C16A—C17A	116.0 (2)	C17B—C24B—H24D	109.5
C15A—C16A—H16A	108.3	C17B—C24B—H24E	109.5
C17A—C16A—H16A	108.3	H24D—C24B—H24E	109.5
C15A—C16A—H16B	108.3	C17B—C24B—H24F	109.5
C17A—C16A—H16B	108.3	H24D—C24B—H24F	109.5
H16A—C16A—H16B	107.4	H24E—C24B—H24F	109.5
C25A—C17A—C16A	110.6 (2)	C17B—C25B—H25D	109.5
C25A—C17A—C18A	109.7 (2)	C17B—C25B—H25E	109.5
C16A—C17A—C18A	107.7 (2)	H25D—C25B—H25E	109.5
C25A—C17A—C24A	108.6 (2)	C17B—C25B—H25F	109.5
C16A—C17A—C24A	110.5 (2)	H25D—C25B—H25F	109.5
C18A—C17A—C24A	109.9 (2)	H25E—C25B—H25F	109.5
C19A—C18A—C17A	113.7 (2)	H1W1—O1W—H2W1	98.6
C19A—C18A—H18A	108.8	C26—N1—C27	112.9 (3)
C17A—C18A—H18A	108.8	C26—N1—H1N1	109.5
C19A—C18A—H18B	108.8	C27—N1—H1N1	104.4
C17A—C18A—H18B	108.8	C26—N1—H2N1	114.0
H18A—C18A—H18B	107.7	C27—N1—H2N1	98.8
O5A—C19A—C14A	121.4 (2)	H1N1—N1—H2N1	116.4
O5A—C19A—C18A	117.7 (2)	N1—C26—H26A	109.5
C14A—C19A—C18A	120.8 (2)	N1—C26—H26B	109.5
C3A—C20A—H20A	109.5	H26A—C26—H26B	109.5
C3A—C20A—H20B	109.5	N1—C26—H26C	109.5
H20A—C20A—H20B	109.5	H26A—C26—H26C	109.5
C3A—C20A—H20C	109.5	H26B—C26—H26C	109.5
H20A—C20A—H20C	109.5	N1—C27—H27A	109.5
H20B—C20A—H20C	109.5	N1—C27—H27B	109.5
C3A—C21A—H21A	109.5	H27A—C27—H27B	109.5
C3A—C21A—H21B	109.5	N1—C27—H27C	109.5
H21A—C21A—H21B	109.5	H27A—C27—H27C	109.5
C3A—C21A—H21C	109.5	H27B—C27—H27C	109.5
H21A—C21A—H21C	109.5	C29—C28—H28A	110.4
H21B—C21A—H21C	109.5	C29—C28—H28B	111.6
C11A—C22A—H22A	109.5	H28A—C28—H28B	109.5
C11A—C22A—H22B	109.5	C29—C28—H28C	106.4
H22A—C22A—H22B	109.5	H28A—C28—H28C	109.5
C11A—C22A—H22C	109.5	H28B—C28—H28C	109.5
H22A—C22A—H22C	109.5	C28—C29—C30	111.0 (10)
H22B—C22A—H22C	109.5	C28—C29—H29A	110.0
C11A—C23A—H23A	109.5	C30—C29—H29A	111.6
C11A—C23A—H23B	109.5	C28—C29—H29B	104.9
H23A—C23A—H23B	109.5	C30—C29—H29B	111.7
C11A—C23A—H23C	109.5	H29A—C29—H29B	107.2
H23A—C23A—H23C	109.5	C29—C30—C31	108.7 (9)
H23B—C23A—H23C	109.5	C29—C30—H30A	109.4
C17A—C24A—H24A	109.5	C31—C30—H30A	110.7
C17A—C24A—H24B	109.5	C29—C30—H30B	108.2
H24A—C24A—H24B	109.5	C31—C30—H30B	114.0
C17A—C24A—H24C	109.5	H30A—C30—H30B	105.8
H24A—C24A—H24C	109.5	C32—C31—C30	107.6 (9)
H24B—C24A—H24C	109.5	C32—C31—H31A	113.3
C17A—C25A—H25A	109.5	C30—C31—H31A	120.4
C17A—C25A—H25B	109.5	C32—C31—H31B	86.1
H25A—C25A—H25B	109.5	C30—C31—H31B	114.9
C17A—C25A—H25C	109.5	H31A—C31—H31B	109.4
H25A—C25A—H25C	109.5	C33—C32—C31	110.7 (10)
H25B—C25A—H25C	109.5	C33—C32—H32A	125.1
C1B—O1B—C13B	117.7 (2)	C31—C32—H32A	107.6
C19B—O5B—H5OB	109.5	C33—C32—H32B	110.2
C6B—C1B—O1B	123.1 (2)	C31—C32—H32B	87.9
C6B—C1B—C2B	125.2 (2)	H32A—C32—H32B	109.1
O1B—C1B—C2B	111.7 (2)	C32—C33—H33A	94.7
C1B—C2B—C3B	111.8 (2)	C32—C33—H33B	108.8
C1B—C2B—H2C	109.3	H33A—C33—H33B	109.5
C3B—C2B—H2C	109.3	C32—C33—H33C	123.6
C1B—C2B—H2D	109.3	H33A—C33—H33C	109.5
C3B—C2B—H2D	109.3	H33B—C33—H33C	109.5
H2C—C2B—H2D	107.9	C29X—C28X—H28D	105.3
C20B—C3B—C21B	109.8 (2)	C29X—C28X—H28E	125.5
C20B—C3B—C2B	110.4 (2)	H28D—C28X—H28E	109.5
C21B—C3B—C2B	109.8 (2)	C29X—C28X—H28F	96.4
C20B—C3B—C4B	110.2 (2)	H28D—C28X—H28F	109.5
C21B—C3B—C4B	109.0 (2)	H28E—C28X—H28F	109.5
C2B—C3B—C4B	107.5 (2)	C30X—C29X—C28X	111.7 (10)
C5B—C4B—C3B	113.3 (2)	C30X—C29X—H29C	121.3
C5B—C4B—H4C	108.9	C28X—C29X—H29C	118.8
C3B—C4B—H4C	108.9	C30X—C29X—H29D	101.4
C5B—C4B—H4D	108.9	C28X—C29X—H29D	91.5
C3B—C4B—H4D	108.9	H29C—C29X—H29D	105.2
H4C—C4B—H4D	107.7	C29X—C30X—C31X	110.9 (9)
O2B—C5B—C6B	121.3 (2)	C29X—C30X—H30C	119.6
O2B—C5B—C4B	120.9 (2)	C31X—C30X—H30C	111.3
C6B—C5B—C4B	117.8 (2)	C29X—C30X—H30D	103.1
C1B—C6B—C5B	119.1 (2)	C31X—C30X—H30D	105.6
C1B—C6B—C7B	121.9 (2)	H30C—C30X—H30D	104.9
C5B—C6B—C7B	118.9 (2)	C32X—C31X—C30X	108.7 (9)
C6B—C7B—C8B	108.6 (2)	C32X—C31X—H31C	104.8
C6B—C7B—C14B	110.29 (19)	C30X—C31X—H31C	116.8
C8B—C7B—C14B	113.1 (2)	C32X—C31X—H31D	102.5
C6B—C7B—H7B	108.2	C30X—C31X—H31D	114.1
C8B—C7B—H7B	108.2	H31C—C31X—H31D	108.6
C14B—C7B—H7B	108.2	C33X—C32X—C31X	110.3 (10)
C13B—C8B—C9B	118.5 (2)	C33X—C32X—H32C	112.9
C13B—C8B—C7B	122.2 (2)	C31X—C32X—H32C	106.1
C9B—C8B—C7B	119.3 (2)	C33X—C32X—H32D	113.4
O3B—C9B—C8B	121.3 (3)	C31X—C32X—H32D	104.1
O3B—C9B—C10B	121.8 (3)	H32C—C32X—H32D	109.4
C8B—C9B—C10B	116.8 (2)	C32X—C33X—H33D	106.2
C9B—C10B—C11B	113.5 (2)	C32X—C33X—H33E	111.4
C9B—C10B—H10C	108.9	H33D—C33X—H33E	109.5
C11B—C10B—H10C	108.9	C32X—C33X—H33F	110.8
C9B—C10B—H10D	108.9	H33D—C33X—H33F	109.5
C11B—C10B—H10D	108.9	H33E—C33X—H33F	109.5
C13A—O1A—C1A—C6A	10.7 (3)	O1B—C1B—C2B—C3B	155.9 (2)
C13A—O1A—C1A—C2A	−167.9 (2)	C1B—C2B—C3B—C20B	−70.1 (3)
C6A—C1A—C2A—C3A	20.0 (4)	C1B—C2B—C3B—C21B	168.7 (2)
O1A—C1A—C2A—C3A	−161.5 (2)	C1B—C2B—C3B—C4B	50.2 (3)
C1A—C2A—C3A—C4A	−49.6 (3)	C20B—C3B—C4B—C5B	64.7 (3)
C1A—C2A—C3A—C20A	70.9 (3)	C21B—C3B—C4B—C5B	−174.7 (2)
C1A—C2A—C3A—C21A	−168.2 (2)	C2B—C3B—C4B—C5B	−55.7 (3)
C20A—C3A—C4A—C5A	−64.5 (3)	C3B—C4B—C5B—O2B	−147.8 (2)
C21A—C3A—C4A—C5A	175.4 (2)	C3B—C4B—C5B—C6B	32.9 (3)
C2A—C3A—C4A—C5A	56.4 (3)	O1B—C1B—C6B—C5B	178.5 (2)
C3A—C4A—C5A—O2A	153.4 (3)	C2B—C1B—C6B—C5B	−1.8 (4)
C3A—C4A—C5A—C6A	−31.2 (3)	O1B—C1B—C6B—C7B	−6.4 (4)
O1A—C1A—C6A—C5A	−170.5 (2)	C2B—C1B—C6B—C7B	173.3 (2)
C2A—C1A—C6A—C5A	7.8 (4)	O2B—C5B—C6B—C1B	177.9 (2)
O1A—C1A—C6A—C7A	7.6 (4)	C4B—C5B—C6B—C1B	−2.7 (3)
C2A—C1A—C6A—C7A	−174.0 (2)	O2B—C5B—C6B—C7B	2.7 (3)
O2A—C5A—C6A—C1A	173.2 (2)	C4B—C5B—C6B—C7B	−178.0 (2)
C4A—C5A—C6A—C1A	−2.2 (3)	C1B—C6B—C7B—C8B	18.8 (3)
O2A—C5A—C6A—C7A	−5.0 (4)	C5B—C6B—C7B—C8B	−166.2 (2)
C4A—C5A—C6A—C7A	179.6 (2)	C1B—C6B—C7B—C14B	−105.7 (3)
C1A—C6A—C7A—C8A	−22.5 (3)	C5B—C6B—C7B—C14B	69.3 (3)
C5A—C6A—C7A—C8A	155.6 (2)	C6B—C7B—C8B—C13B	−19.1 (3)
C1A—C6A—C7A—C14A	102.3 (3)	C14B—C7B—C8B—C13B	103.7 (3)
C5A—C6A—C7A—C14A	−79.6 (3)	C6B—C7B—C8B—C9B	160.0 (2)
C6A—C7A—C8A—C13A	22.2 (3)	C14B—C7B—C8B—C9B	−77.2 (3)
C14A—C7A—C8A—C13A	−102.2 (3)	C13B—C8B—C9B—O3B	−178.8 (3)
C6A—C7A—C8A—C9A	−156.9 (2)	C7B—C8B—C9B—O3B	2.0 (4)
C14A—C7A—C8A—C9A	78.7 (3)	C13B—C8B—C9B—C10B	3.9 (4)
C13A—C8A—C9A—O3A	177.5 (2)	C7B—C8B—C9B—C10B	−175.2 (2)
C7A—C8A—C9A—O3A	−3.3 (4)	O3B—C9B—C10B—C11B	144.8 (3)
C13A—C8A—C9A—C10A	−5.0 (4)	C8B—C9B—C10B—C11B	−37.9 (4)
C7A—C8A—C9A—C10A	174.2 (2)	C9B—C10B—C11B—C23B	176.2 (3)
O3A—C9A—C10A—C11A	−145.0 (3)	C9B—C10B—C11B—C22B	−63.2 (3)
C8A—C9A—C10A—C11A	37.5 (3)	C9B—C10B—C11B—C12B	57.0 (3)
C9A—C10A—C11A—C22A	64.4 (3)	C10B—C11B—C12B—C13B	−44.3 (3)
C9A—C10A—C11A—C12A	−56.3 (3)	C23B—C11B—C12B—C13B	−164.1 (3)
C9A—C10A—C11A—C23A	−174.6 (3)	C22B—C11B—C12B—C13B	76.2 (3)
C22A—C11A—C12A—C13A	−75.9 (3)	C9B—C8B—C13B—O1B	−172.2 (2)
C23A—C11A—C12A—C13A	163.5 (3)	C7B—C8B—C13B—O1B	6.9 (4)
C10A—C11A—C12A—C13A	44.7 (3)	C9B—C8B—C13B—C12B	8.4 (4)
C9A—C8A—C13A—O1A	171.9 (2)	C7B—C8B—C13B—C12B	−172.5 (2)
C7A—C8A—C13A—O1A	−7.2 (4)	C1B—O1B—C13B—C8B	8.1 (3)
C9A—C8A—C13A—C12A	−6.3 (4)	C1B—O1B—C13B—C12B	−172.4 (2)
C7A—C8A—C13A—C12A	174.5 (2)	C11B—C12B—C13B—C8B	13.5 (4)
C1A—O1A—C13A—C8A	−10.8 (3)	C11B—C12B—C13B—O1B	−166.0 (2)
C1A—O1A—C13A—C12A	167.7 (2)	C6B—C7B—C14B—C19B	60.2 (3)
C11A—C12A—C13A—C8A	−15.4 (4)	C8B—C7B—C14B—C19B	−61.6 (3)
C11A—C12A—C13A—O1A	166.1 (2)	C6B—C7B—C14B—C15B	−113.7 (2)
C6A—C7A—C14A—C19A	−58.8 (3)	C8B—C7B—C14B—C15B	124.5 (2)
C8A—C7A—C14A—C19A	63.0 (3)	C19B—C14B—C15B—O4B	−177.5 (2)
C6A—C7A—C14A—C15A	123.0 (2)	C7B—C14B—C15B—O4B	−3.5 (4)
C8A—C7A—C14A—C15A	−115.2 (3)	C19B—C14B—C15B—C16B	3.2 (3)
C19A—C14A—C15A—O4A	−170.3 (2)	C7B—C14B—C15B—C16B	177.2 (2)
C7A—C14A—C15A—O4A	7.9 (4)	O4B—C15B—C16B—C17B	147.8 (2)
C19A—C14A—C15A—C16A	8.6 (4)	C14B—C15B—C16B—C17B	−32.9 (3)
C7A—C14A—C15A—C16A	−173.2 (2)	C15B—C16B—C17B—C18B	55.7 (3)
O4A—C15A—C16A—C17A	−162.9 (2)	C15B—C16B—C17B—C24B	−65.6 (3)
C14A—C15A—C16A—C17A	18.1 (3)	C15B—C16B—C17B—C25B	174.6 (2)
C15A—C16A—C17A—C25A	−166.8 (2)	C24B—C17B—C18B—C19B	69.2 (3)
C15A—C16A—C17A—C18A	−46.9 (3)	C25B—C17B—C18B—C19B	−170.8 (2)
C15A—C16A—C17A—C24A	73.0 (3)	C16B—C17B—C18B—C19B	−51.4 (3)
C25A—C17A—C18A—C19A	172.6 (2)	C15B—C14B—C19B—O5B	−179.2 (2)
C16A—C17A—C18A—C19A	52.2 (3)	C7B—C14B—C19B—O5B	6.9 (4)
C24A—C17A—C18A—C19A	−68.2 (3)	C15B—C14B—C19B—C18B	0.6 (4)
C15A—C14A—C19A—O5A	176.3 (2)	C7B—C14B—C19B—C18B	−173.3 (2)
C7A—C14A—C19A—O5A	−1.9 (4)	C17B—C18B—C19B—O5B	−154.9 (2)
C15A—C14A—C19A—C18A	−2.6 (4)	C17B—C18B—C19B—C14B	25.3 (4)
C7A—C14A—C19A—C18A	179.2 (2)	C28—C29—C30—C31	169 (2)
C17A—C18A—C19A—O5A	151.4 (2)	C29—C30—C31—C32	178 (2)
C17A—C18A—C19A—C14A	−29.7 (3)	C30—C31—C32—C33	175 (4)
C13B—O1B—C1B—C6B	−8.4 (3)	C28X—C29X—C30X—C31X	171 (3)
C13B—O1B—C1B—C2B	171.9 (2)	C29X—C30X—C31X—C32X	−179 (3)
C6B—C1B—C2B—C3B	−23.8 (3)	C30X—C31X—C32X—C33X	177 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O5B—H5OB···O5A	0.82	1.69	2.488 (2)	163
O1W—H2W1···O4Ai	0.89	2.03	2.918 (3)	175
N1—H1N1···O4Aii	0.88	1.94	2.755 (3)	155
N1—H2N1···O1W	0.87	2.01	2.860 (3)	167
C4B—H4C···O2Ai	0.97	2.48	3.353 (4)	150
C12A—H12B···O3Aiii	0.97	2.41	3.261 (3)	146
C12B—H12C···O3Biv	0.97	2.36	3.238 (3)	150
C18A—H18A···O5B	0.97	2.55	3.227 (3)	126
C26—H26C···O4B	0.96	2.42	3.244 (4)	144
C27—H27B···O3B	0.96	2.34	3.055 (4)	131

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5B—H5OB⋯O5A	0.82	1.69	2.488 (2)	163
O1W—H2W1⋯O4Ai	0.89	2.03	2.918 (3)	175
N1—H1N1⋯O4Aii	0.88	1.94	2.755 (3)	155
N1—H2N1⋯O1W	0.87	2.01	2.860 (3)	167
C4B—H4C⋯O2Ai	0.97	2.48	3.353 (4)	150
C12A—H12B⋯O3Aiii	0.97	2.41	3.261 (3)	146
C12B—H12C⋯O3Biv	0.97	2.36	3.238 (3)	150
C18A—H18A⋯O5B	0.97	2.55	3.227 (3)	126
C26—H26C⋯O4B	0.96	2.42	3.244 (4)	144
C27—H27B⋯O3B	0.96	2.34	3.055 (4)	131

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .