Deciphering composition and connectivity of a natural product with the assistance of MS and 2D NMR

A complementary application of three analytical techniques, viz. multidimensional nuclear magnetic resonance spectroscopy (NMR), mass spectrometry (MS), and single-crystal X-ray diffractometry was required to identify and refine two natural products isolated from Millettia versicolor and solvent of crystallization. The two compounds, namely 3-(2H-1,3-benzodioxol-5-yl)-6-meth­oxy-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one, or durmillone, (I), and (2E)-1-(4-{[(2E)-3,7-di­methyl­octa-2,6-dien-1-yl]­oxy}-2-hydroxy­phen­yl)-3-(4-hy­droxy­phen­yl)prop-2-en-1-one, (II), could not be separated by routine column chromatography and cocrystallized in a 2:1 ratio with 0.13 mol­ecules of ethanol solvent. Compound (II) and ethanol could not be initially identified by single-crystal X-ray analysis due to complex disorder in the aliphatic chain region of (II). Mass spectrometry ensured that (II) represented only one species disordered over several positions in the solid state, rather than several species cohabitating on the same crystallographic site. The atomic identification and connectivity in (II) were established by several 2D (two-dimensional) NMR techniques, which in turn relied on a knowledge of its exact mass. The derived connectivity was then used in the single-crystal analysis to model the disorder of the aliphatic chain in (II) over three positions and allowed identification of a partially occupied ethanol solvent mol­ecule that was disordered over an inversion center. The disordered moieties were refined with restraints and constraints.

Computing details

Data collection: APEX3 (Bruker, 2016); cell refinement: SAINT-Plus (Bruker, 2016); data reduction: SAINT-Plus (Bruker, 2016); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

3-(2H-1,3-Benzodioxol-5-yl)-6-methoxy-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one– (2E)-1-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one–ethanol (2/1/0.13)

Crystal data

2C22H18O6·C25H28O4·0.13C2H6O	Z = 2
Mr = 1155.42	F(000) = 1219
Triclinic, P1	Dx = 1.336 Mg m^−3
a = 12.519 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.594 (3) Å	Cell parameters from 6163 reflections
c = 19.975 (4) Å	θ = 2.5–25.2°
α = 80.12 (3)°	µ = 0.10 mm^−1
β = 89.69 (3)°	T = 100 K
γ = 68.02 (3)°	Block, yellow
V = 2871.3 (12) Å^3	0.11 × 0.06 × 0.02 mm

Data collection

Bruker APEX II Quazar diffractometer	11806 independent reflections
Radiation source: microfocus sealed X-ray tube, Incoatec Iµs	7371 reflections with I > 2σ(I)
Mirror optics monochromator	Rint = 0.054
Detector resolution: 7.9 pixels mm^-1	θmax = 26.5°, θmin = 1.0°
0.5° ω and 0.5° φ scans	h = −15→15
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	k = −15→15
Tmin = 0.679, Tmax = 0.745	l = −25→24
42663 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.057	H-atom parameters constrained
wR(F^2) = 0.165	w = 1/[σ^2(Fo^2) + (0.0815P)^2 + 0.7244P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
11806 reflections	Δρmax = 0.47 e Å^−3
871 parameters	Δρmin = −0.55 e Å^−3
193 restraints

Special details

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)
O1	0.56890 (15)	−0.13223 (16)	0.00339 (10)	0.0432 (5)
O2	0.70046 (14)	−0.24504 (15)	−0.06278 (9)	0.0368 (4)
O3	1.00320 (13)	0.02748 (13)	0.14992 (9)	0.0293 (4)
O4	0.66409 (14)	0.18670 (14)	0.07879 (9)	0.0353 (4)
O5	0.75708 (13)	0.44891 (14)	0.22375 (9)	0.0337 (4)
O6	0.97623 (13)	0.34022 (14)	0.26052 (9)	0.0341 (4)
C1	0.6006 (2)	−0.2377 (2)	−0.02497 (15)	0.0434 (7)
H1A	0.618844	−0.306631	0.011829	0.052*
H1B	0.536444	−0.233931	−0.055303	0.052*
C2	0.66991 (19)	−0.1149 (2)	0.00882 (12)	0.0285 (5)
C3	0.7481 (2)	−0.1809 (2)	−0.03163 (12)	0.0307 (6)
C4	0.8545 (2)	−0.1757 (2)	−0.03981 (13)	0.0354 (6)
H4	0.906794	−0.218605	−0.069078	0.043*
C5	0.8824 (2)	−0.1037 (2)	−0.00280 (13)	0.0332 (6)
H5	0.955893	−0.098336	−0.006982	0.040*
C6	0.8059 (2)	−0.0394 (2)	0.04013 (12)	0.0281 (5)
C7	0.6956 (2)	−0.0442 (2)	0.04540 (12)	0.0286 (5)
H7A	0.641183	−0.000145	0.073305	0.034*
C8	0.8440 (2)	0.0263 (2)	0.08318 (12)	0.0276 (5)
C9	0.9531 (2)	−0.0215 (2)	0.11070 (12)	0.0286 (5)
H9A	0.999426	−0.096313	0.101903	0.034*
C10	0.9372 (2)	0.1349 (2)	0.16427 (12)	0.0275 (5)
C11	0.82200 (19)	0.1910 (2)	0.14116 (12)	0.0270 (5)
C12	0.7671 (2)	0.1389 (2)	0.09904 (13)	0.0286 (5)
C13	0.7590 (2)	0.2988 (2)	0.16075 (13)	0.0287 (5)
H13	0.679674	0.338508	0.146223	0.034*
C14	0.8110 (2)	0.3469 (2)	0.20055 (13)	0.0291 (5)
C15	0.6354 (2)	0.5050 (2)	0.20840 (16)	0.0410 (7)
H15A	0.619472	0.527343	0.158920	0.061*
H15B	0.605461	0.574801	0.229127	0.061*
H15C	0.597787	0.451518	0.226612	0.061*
C16	0.9300 (2)	0.2893 (2)	0.22067 (12)	0.0284 (5)
C17	0.99329 (19)	0.1816 (2)	0.20388 (12)	0.0273 (5)
C18	1.1118 (2)	0.1207 (2)	0.23238 (13)	0.0334 (6)
H18	1.153249	0.042039	0.228084	0.040*
C19	1.1612 (2)	0.1760 (2)	0.26440 (14)	0.0386 (7)
H19	1.236048	0.133875	0.286257	0.046*
C20	1.1028 (2)	0.3033 (2)	0.26724 (15)	0.0398 (7)
C21	1.1258 (2)	0.3311 (3)	0.33547 (17)	0.0508 (8)
H21A	1.079024	0.412859	0.336650	0.076*
H21B	1.207773	0.317551	0.341687	0.076*
H21C	1.105471	0.280869	0.372098	0.076*
C22	1.1381 (2)	0.3742 (2)	0.20857 (18)	0.0540 (9)
H22A	1.113083	0.361148	0.165364	0.081*
H22B	1.222209	0.350322	0.211383	0.081*
H22C	1.101768	0.457096	0.211032	0.081*
O1A	0.79383 (15)	0.55491 (14)	0.44566 (9)	0.0376 (4)
O2A	0.90429 (14)	0.47814 (14)	0.54799 (9)	0.0338 (4)
O3A	0.98022 (13)	−0.01385 (13)	0.34200 (8)	0.0299 (4)
O4A	0.68874 (14)	0.27032 (14)	0.35312 (9)	0.0353 (4)
O5A	0.58184 (13)	0.02020 (14)	0.20800 (9)	0.0324 (4)
O6A	0.77140 (13)	−0.16003 (13)	0.20853 (8)	0.0298 (4)
C1A	0.8164 (2)	0.5802 (2)	0.51056 (13)	0.0364 (6)
H1AA	0.842550	0.646219	0.503883	0.044*
H1AB	0.745350	0.601687	0.535757	0.044*
C2A	0.8450 (2)	0.4352 (2)	0.45289 (13)	0.0296 (6)
C3A	0.9101 (2)	0.3899 (2)	0.51380 (13)	0.0291 (5)
C4A	0.9707 (2)	0.2733 (2)	0.53390 (13)	0.0308 (6)
H4A	1.016927	0.242621	0.575523	0.037*
C5A	0.9614 (2)	0.2010 (2)	0.49004 (12)	0.0296 (6)
H5A	1.000597	0.119114	0.503025	0.035*
C6A	0.89666 (19)	0.2453 (2)	0.42816 (12)	0.0277 (5)
C7A	0.8371 (2)	0.3669 (2)	0.40805 (13)	0.0310 (6)
H7AA	0.793779	0.399680	0.365550	0.037*
C8A	0.8879 (2)	0.16453 (19)	0.38420 (12)	0.0278 (5)
C9A	0.9806 (2)	0.0690 (2)	0.37731 (12)	0.0292 (5)
H9AA	1.052004	0.058926	0.398962	0.035*
C10A	0.87817 (19)	−0.00108 (19)	0.30995 (12)	0.0262 (5)
C11A	0.77769 (19)	0.09522 (19)	0.31192 (12)	0.0260 (5)
C12A	0.7781 (2)	0.1837 (2)	0.34963 (13)	0.0290 (5)
C13A	0.6763 (2)	0.1053 (2)	0.27681 (12)	0.0279 (5)
H13A	0.607789	0.172158	0.276554	0.033*
C14A	0.67513 (19)	0.0199 (2)	0.24300 (12)	0.0270 (5)
C15A	0.4798 (2)	0.1244 (2)	0.20150 (14)	0.0372 (6)
H15D	0.418970	0.116261	0.174665	0.056*
H15E	0.497158	0.190853	0.178559	0.056*
H15F	0.453737	0.137283	0.246825	0.056*
C16A	0.7777 (2)	−0.07962 (19)	0.24395 (12)	0.0266 (5)
C17A	0.8803 (2)	−0.08961 (19)	0.27518 (12)	0.0267 (5)
C18A	0.9849 (2)	−0.1868 (2)	0.26507 (13)	0.0314 (6)
H18A	1.058771	−0.188249	0.277146	0.038*
C19A	0.9753 (2)	−0.2732 (2)	0.23875 (13)	0.0333 (6)
H19A	1.043151	−0.332796	0.228354	0.040*
C20A	0.8599 (2)	−0.2789 (2)	0.22507 (13)	0.0315 (6)
C21A	0.8545 (2)	−0.3305 (2)	0.16251 (13)	0.0364 (6)
H21D	0.775249	−0.323836	0.153119	0.055*
H21E	0.906153	−0.412820	0.170647	0.055*
H21F	0.878576	−0.288298	0.123353	0.055*
C22A	0.8254 (2)	−0.3424 (2)	0.28855 (14)	0.0382 (6)
H22D	0.825818	−0.303553	0.327017	0.057*
H22E	0.880521	−0.423302	0.299246	0.057*
H22F	0.747856	−0.341044	0.280085	0.057*
O7	0.53894 (15)	1.63181 (14)	0.67718 (10)	0.0380 (4)
H7	0.468312	1.671304	0.667639	0.057*
O8	0.78105 (14)	1.01492 (14)	0.51723 (9)	0.0370 (4)
O9	0.76654 (14)	0.86116 (14)	0.45556 (10)	0.0388 (5)
H9	0.797743	0.892645	0.478773	0.058*
C23	0.5718 (2)	1.53663 (19)	0.64682 (12)	0.0282 (5)
C24	0.6866 (2)	1.4602 (2)	0.65693 (13)	0.0314 (6)
H24	0.739534	1.475183	0.684138	0.038*
C25	0.7233 (2)	1.3625 (2)	0.62722 (12)	0.0293 (6)
H25	0.802016	1.311165	0.634110	0.035*
C26	0.64824 (19)	1.33647 (19)	0.58729 (12)	0.0272 (5)
C27	0.5329 (2)	1.4154 (2)	0.57716 (13)	0.0301 (6)
H27	0.479899	1.400792	0.549785	0.036*
C28	0.4954 (2)	1.5138 (2)	0.60640 (12)	0.0304 (6)
H28	0.417069	1.566226	0.598909	0.036*
C29	0.6899 (2)	1.2295 (2)	0.55953 (12)	0.0295 (6)
H29	0.768398	1.179834	0.570814	0.035*
C30	0.6292 (2)	1.1936 (2)	0.51978 (12)	0.0298 (6)
H30	0.551487	1.242765	0.505577	0.036*
C31	0.6789 (2)	1.0812 (2)	0.49754 (13)	0.0291 (5)
C32	0.61076 (19)	1.0458 (2)	0.45356 (12)	0.0269 (5)
C33	0.65832 (19)	0.9360 (2)	0.43389 (13)	0.0288 (5)
C34	0.5966 (2)	0.8986 (2)	0.39197 (12)	0.0284 (5)
H34	0.630598	0.824025	0.379703	0.034*
C35	0.4854 (2)	0.9712 (2)	0.36846 (12)	0.0291 (5)
C36	0.4349 (2)	1.0800 (2)	0.38788 (13)	0.0340 (6)
H36	0.357582	1.128881	0.372585	0.041*
O10	0.41744 (14)	0.94625 (14)	0.32554 (9)	0.0337 (4)
C37	0.4967 (2)	1.1160 (2)	0.42881 (13)	0.0314 (6)
H37	0.461489	1.190576	0.440911	0.038*
C38	0.4684 (2)	0.8399 (2)	0.29848 (13)	0.0325 (6)
H38A	0.497203	0.771654	0.335994	0.039*
H38B	0.533826	0.842004	0.270963	0.039*
C39	0.3756 (2)	0.8323 (2)	0.25516 (13)	0.0380 (6)
H39	0.311423	0.823963	0.277764	0.046*
C40	0.3734 (2)	0.8359 (2)	0.18817 (13)	0.0340 (6)
C41	0.4659 (3)	0.8484 (3)	0.14387 (15)	0.0494 (8)
H41A	0.524434	0.859567	0.171055	0.074*
H41B	0.432172	0.915845	0.107096	0.074*
H41C	0.501715	0.777888	0.124338	0.074*
C42	0.2788 (4)	0.8119 (7)	0.1549 (6)	0.043 (3)	0.497 (3)
H42A	0.254249	0.864854	0.110286	0.052*	0.497 (3)
H42B	0.211714	0.831318	0.183490	0.052*	0.497 (3)
C43	0.3112 (6)	0.6851 (5)	0.1436 (3)	0.0511 (18)	0.497 (3)
H43A	0.383065	0.663799	0.119040	0.061*	0.497 (3)
H43B	0.329353	0.633553	0.188787	0.061*	0.497 (3)
C44	0.2272 (5)	0.6590 (7)	0.1066 (4)	0.060 (2)	0.497 (3)
H44	0.150759	0.689519	0.120651	0.072*	0.497 (3)
C45	0.2398 (5)	0.5993 (6)	0.0561 (4)	0.047 (2)	0.497 (3)
C46	0.3505 (6)	0.5504 (6)	0.0255 (4)	0.066 (2)	0.497 (3)
H46A	0.375891	0.613372	0.006216	0.099*	0.497 (3)
H46B	0.341025	0.510431	−0.010698	0.099*	0.497 (3)
H46C	0.408322	0.494896	0.060435	0.099*	0.497 (3)
C47	0.1410 (8)	0.5804 (10)	0.0233 (7)	0.049 (3)	0.497 (3)
H47A	0.135190	0.508335	0.047440	0.073*	0.497 (3)
H47B	0.155258	0.574342	−0.024486	0.073*	0.497 (3)
H47C	0.068681	0.646227	0.025625	0.073*	0.497 (3)
C42A	0.2725 (4)	0.8328 (9)	0.1487 (6)	0.060 (4)	0.234 (3)
H42C	0.228484	0.909710	0.120188	0.072*	0.234 (3)
H42D	0.219934	0.809594	0.179676	0.072*	0.234 (3)
C43A	0.3301 (8)	0.7399 (9)	0.1038 (6)	0.0380 (6)	0.234 (3)
H43C	0.368236	0.774149	0.067567	0.046*	0.234 (3)
H43D	0.391691	0.673485	0.132496	0.046*	0.234 (3)
C44A	0.2578 (11)	0.6938 (8)	0.0713 (6)	0.049 (3)	0.234 (3)
H44A	0.204362	0.750683	0.037274	0.058*	0.234 (3)
C45A	0.2486 (12)	0.5905 (8)	0.0780 (10)	0.052 (5)	0.234 (3)
C46A	0.3343 (12)	0.4821 (9)	0.1161 (7)	0.057 (4)	0.234 (3)
H46D	0.411449	0.484605	0.112303	0.085*	0.234 (3)
H46E	0.332034	0.415911	0.097398	0.085*	0.234 (3)
H46F	0.316724	0.473326	0.164139	0.085*	0.234 (3)
C47A	0.156 (2)	0.5714 (18)	0.0387 (16)	0.054 (7)	0.234 (3)
H47D	0.086551	0.587604	0.064577	0.081*	0.234 (3)
H47E	0.184113	0.490441	0.031926	0.081*	0.234 (3)
H47F	0.137180	0.623773	−0.005588	0.081*	0.234 (3)
C42B	0.2725 (4)	0.8328 (9)	0.1487 (6)	0.060 (4)	0.269 (2)
H42E	0.225387	0.913821	0.126699	0.072*	0.269 (2)
H42F	0.224383	0.807046	0.182017	0.072*	0.269 (2)
C43B	0.2952 (9)	0.7563 (6)	0.0930 (4)	0.0380 (6)	0.269 (2)
H43E	0.224064	0.777242	0.063822	0.046*	0.269 (2)
H43F	0.356195	0.766740	0.063939	0.046*	0.269 (2)
C44B	0.3320 (9)	0.6372 (6)	0.1293 (5)	0.0467 (18)	0.269 (2)
H44B	0.316213	0.621655	0.175766	0.056*	0.269 (2)
C45B	0.3881 (8)	0.5498 (6)	0.0974 (5)	0.0467 (18)	0.269 (2)
C46B	0.4063 (9)	0.4373 (7)	0.1404 (6)	0.0467 (18)	0.269 (2)
H46G	0.394762	0.447379	0.187857	0.070*	0.269 (2)
H46H	0.485119	0.382611	0.136938	0.070*	0.269 (2)
H46I	0.351109	0.406539	0.125334	0.070*	0.269 (2)
C47B	0.4474 (11)	0.5457 (10)	0.0310 (5)	0.069 (3)	0.269 (2)
H47G	0.430097	0.625194	0.006434	0.104*	0.269 (2)
H47H	0.419473	0.503490	0.002970	0.104*	0.269 (2)
H47I	0.531009	0.505644	0.040563	0.104*	0.269 (2)
O11	−0.0152 (18)	0.5008 (18)	0.0211 (8)	0.079 (6)*	0.1346 (12)
H11	−0.014663	0.486948	0.063744	0.119*	0.1346
C48	0.079 (2)	0.541 (2)	0.0006 (10)	0.059 (6)*	0.1346 (12)
H48A	0.154264	0.480177	0.019082	0.071*	0.1346 (12)
H48B	0.068535	0.612548	0.018224	0.071*	0.1346 (12)
C49	0.074 (2)	0.564 (2)	−0.0753 (9)	0.070 (7)*	0.1346 (12)
H49A	0.136285	0.589958	−0.090649	0.105*	0.1346
H49B	−0.000611	0.625148	−0.092975	0.105*	0.1346
H49C	0.083207	0.492806	−0.092152	0.105*	0.1346

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0341 (10)	0.0472 (11)	0.0551 (13)	−0.0181 (8)	0.0028 (9)	−0.0208 (10)
O2	0.0325 (9)	0.0461 (11)	0.0394 (11)	−0.0188 (8)	0.0012 (8)	−0.0184 (9)
O3	0.0240 (8)	0.0278 (8)	0.0389 (10)	−0.0094 (7)	0.0020 (7)	−0.0143 (8)
O4	0.0263 (9)	0.0346 (9)	0.0462 (11)	−0.0121 (7)	−0.0046 (8)	−0.0095 (8)
O5	0.0254 (8)	0.0276 (9)	0.0470 (11)	−0.0061 (7)	−0.0005 (8)	−0.0134 (8)
O6	0.0249 (8)	0.0351 (9)	0.0448 (11)	−0.0098 (7)	−0.0006 (8)	−0.0180 (8)
C1	0.0394 (15)	0.0485 (17)	0.0477 (18)	−0.0208 (13)	0.0050 (13)	−0.0135 (14)
C2	0.0245 (12)	0.0306 (12)	0.0317 (14)	−0.0119 (10)	−0.0025 (10)	−0.0059 (11)
C3	0.0345 (13)	0.0315 (13)	0.0287 (14)	−0.0144 (11)	−0.0030 (11)	−0.0075 (11)
C4	0.0349 (14)	0.0421 (15)	0.0330 (15)	−0.0150 (11)	0.0054 (12)	−0.0156 (12)
C5	0.0312 (13)	0.0382 (14)	0.0353 (15)	−0.0175 (11)	0.0032 (11)	−0.0101 (12)
C6	0.0301 (12)	0.0295 (12)	0.0269 (13)	−0.0140 (10)	−0.0002 (10)	−0.0044 (10)
C7	0.0266 (12)	0.0290 (12)	0.0307 (14)	−0.0106 (10)	0.0016 (10)	−0.0064 (11)
C8	0.0278 (12)	0.0309 (12)	0.0281 (13)	−0.0151 (10)	0.0039 (10)	−0.0064 (10)
C9	0.0285 (12)	0.0288 (12)	0.0337 (14)	−0.0146 (10)	0.0043 (11)	−0.0106 (11)
C10	0.0274 (12)	0.0266 (12)	0.0304 (14)	−0.0112 (10)	0.0043 (10)	−0.0081 (10)
C11	0.0246 (12)	0.0290 (12)	0.0298 (14)	−0.0123 (10)	0.0034 (10)	−0.0067 (10)
C12	0.0278 (13)	0.0298 (12)	0.0316 (14)	−0.0149 (10)	0.0027 (11)	−0.0055 (11)
C13	0.0246 (12)	0.0267 (12)	0.0351 (14)	−0.0101 (10)	0.0012 (10)	−0.0054 (11)
C14	0.0290 (12)	0.0257 (12)	0.0325 (14)	−0.0094 (10)	0.0031 (11)	−0.0069 (11)
C15	0.0258 (13)	0.0349 (14)	0.0602 (19)	−0.0066 (11)	0.0000 (12)	−0.0146 (13)
C16	0.0264 (12)	0.0312 (13)	0.0323 (14)	−0.0143 (10)	0.0017 (10)	−0.0099 (11)
C17	0.0241 (11)	0.0290 (12)	0.0323 (14)	−0.0119 (10)	0.0038 (10)	−0.0108 (11)
C18	0.0242 (12)	0.0327 (13)	0.0438 (16)	−0.0076 (10)	0.0013 (11)	−0.0152 (12)
C19	0.0251 (12)	0.0384 (14)	0.0520 (18)	−0.0071 (11)	−0.0029 (12)	−0.0188 (13)
C20	0.0213 (12)	0.0396 (15)	0.0621 (19)	−0.0096 (11)	−0.0019 (12)	−0.0232 (14)
C21	0.0312 (14)	0.0486 (17)	0.074 (2)	−0.0063 (12)	−0.0108 (14)	−0.0347 (16)
C22	0.0338 (15)	0.0433 (16)	0.091 (3)	−0.0161 (13)	0.0123 (16)	−0.0250 (17)
O1A	0.0471 (11)	0.0268 (9)	0.0373 (11)	−0.0102 (8)	−0.0005 (8)	−0.0106 (8)
O2A	0.0363 (9)	0.0308 (9)	0.0354 (10)	−0.0109 (7)	−0.0004 (8)	−0.0133 (8)
O3A	0.0265 (8)	0.0270 (8)	0.0351 (10)	−0.0071 (7)	−0.0033 (7)	−0.0095 (7)
O4A	0.0286 (9)	0.0283 (9)	0.0459 (11)	−0.0040 (7)	−0.0004 (8)	−0.0142 (8)
O5A	0.0254 (8)	0.0349 (9)	0.0363 (10)	−0.0097 (7)	−0.0029 (7)	−0.0084 (8)
O6A	0.0314 (9)	0.0247 (8)	0.0335 (10)	−0.0097 (7)	−0.0021 (7)	−0.0077 (7)
C1A	0.0416 (15)	0.0288 (13)	0.0365 (15)	−0.0093 (11)	0.0007 (12)	−0.0094 (11)
C2A	0.0292 (12)	0.0237 (12)	0.0367 (15)	−0.0104 (10)	0.0038 (11)	−0.0070 (11)
C3A	0.0275 (12)	0.0318 (13)	0.0333 (14)	−0.0139 (10)	0.0063 (11)	−0.0142 (11)
C4A	0.0270 (12)	0.0337 (13)	0.0315 (14)	−0.0098 (10)	−0.0004 (11)	−0.0092 (11)
C5A	0.0273 (12)	0.0278 (12)	0.0327 (14)	−0.0081 (10)	0.0038 (11)	−0.0086 (11)
C6A	0.0264 (12)	0.0271 (12)	0.0301 (14)	−0.0086 (10)	0.0014 (10)	−0.0099 (10)
C7A	0.0309 (13)	0.0308 (13)	0.0311 (14)	−0.0115 (10)	−0.0006 (11)	−0.0052 (11)
C8A	0.0309 (12)	0.0247 (12)	0.0275 (13)	−0.0097 (10)	0.0010 (10)	−0.0058 (10)
C9A	0.0300 (12)	0.0282 (12)	0.0307 (14)	−0.0114 (10)	−0.0028 (11)	−0.0073 (11)
C10A	0.0255 (12)	0.0244 (12)	0.0270 (13)	−0.0086 (9)	−0.0006 (10)	−0.0020 (10)
C11A	0.0267 (12)	0.0228 (11)	0.0285 (13)	−0.0091 (9)	0.0037 (10)	−0.0055 (10)
C12A	0.0293 (12)	0.0245 (12)	0.0312 (14)	−0.0082 (10)	0.0039 (11)	−0.0043 (10)
C13A	0.0262 (12)	0.0261 (12)	0.0303 (14)	−0.0088 (10)	0.0032 (10)	−0.0051 (10)
C14A	0.0239 (12)	0.0301 (12)	0.0266 (13)	−0.0105 (10)	0.0011 (10)	−0.0039 (10)
C15A	0.0268 (13)	0.0385 (14)	0.0405 (16)	−0.0070 (11)	−0.0039 (11)	−0.0038 (12)
C16A	0.0305 (12)	0.0254 (12)	0.0255 (13)	−0.0122 (10)	0.0016 (10)	−0.0055 (10)
C17A	0.0299 (12)	0.0229 (11)	0.0266 (13)	−0.0095 (9)	0.0018 (10)	−0.0041 (10)
C18A	0.0269 (12)	0.0293 (13)	0.0356 (15)	−0.0078 (10)	−0.0020 (11)	−0.0064 (11)
C19A	0.0327 (13)	0.0270 (12)	0.0358 (15)	−0.0057 (10)	−0.0006 (11)	−0.0073 (11)
C20A	0.0348 (13)	0.0229 (12)	0.0346 (15)	−0.0078 (10)	−0.0008 (11)	−0.0067 (11)
C21A	0.0414 (15)	0.0296 (13)	0.0390 (16)	−0.0119 (11)	−0.0005 (12)	−0.0121 (12)
C22A	0.0438 (15)	0.0297 (13)	0.0397 (16)	−0.0127 (11)	0.0025 (13)	−0.0055 (12)
O7	0.0334 (9)	0.0304 (9)	0.0498 (12)	−0.0076 (7)	−0.0023 (9)	−0.0167 (9)
O8	0.0269 (9)	0.0322 (9)	0.0495 (12)	−0.0053 (7)	−0.0022 (8)	−0.0146 (8)
O9	0.0280 (9)	0.0296 (9)	0.0547 (13)	−0.0036 (7)	−0.0087 (8)	−0.0140 (8)
C23	0.0323 (13)	0.0231 (12)	0.0297 (14)	−0.0103 (10)	0.0031 (11)	−0.0065 (10)
C24	0.0278 (12)	0.0315 (13)	0.0377 (15)	−0.0140 (10)	0.0014 (11)	−0.0072 (11)
C25	0.0242 (12)	0.0277 (12)	0.0348 (14)	−0.0091 (10)	0.0035 (11)	−0.0044 (11)
C26	0.0256 (12)	0.0259 (12)	0.0287 (13)	−0.0086 (9)	0.0049 (10)	−0.0040 (10)
C27	0.0271 (12)	0.0287 (12)	0.0329 (14)	−0.0080 (10)	−0.0020 (11)	−0.0070 (11)
C28	0.0274 (12)	0.0290 (12)	0.0313 (14)	−0.0066 (10)	−0.0015 (11)	−0.0061 (11)
C29	0.0244 (12)	0.0274 (12)	0.0349 (14)	−0.0073 (10)	0.0053 (11)	−0.0071 (11)
C30	0.0264 (12)	0.0269 (12)	0.0323 (14)	−0.0059 (10)	0.0010 (11)	−0.0053 (11)
C31	0.0260 (12)	0.0291 (12)	0.0311 (14)	−0.0089 (10)	0.0039 (10)	−0.0064 (11)
C32	0.0254 (12)	0.0276 (12)	0.0281 (13)	−0.0100 (10)	0.0050 (10)	−0.0066 (10)
C33	0.0247 (12)	0.0276 (12)	0.0324 (14)	−0.0082 (10)	0.0015 (10)	−0.0050 (11)
C34	0.0316 (13)	0.0251 (12)	0.0286 (14)	−0.0098 (10)	0.0030 (11)	−0.0076 (10)
C35	0.0315 (13)	0.0334 (13)	0.0233 (13)	−0.0139 (10)	0.0029 (10)	−0.0042 (11)
C36	0.0308 (13)	0.0343 (13)	0.0304 (14)	−0.0047 (11)	−0.0015 (11)	−0.0064 (11)
O10	0.0333 (9)	0.0350 (9)	0.0331 (10)	−0.0112 (7)	−0.0020 (8)	−0.0110 (8)
C37	0.0316 (13)	0.0294 (13)	0.0309 (14)	−0.0078 (10)	0.0028 (11)	−0.0082 (11)
C38	0.0362 (13)	0.0317 (13)	0.0311 (14)	−0.0138 (11)	0.0026 (11)	−0.0077 (11)
C39	0.0389 (14)	0.0459 (14)	0.0363 (14)	−0.0236 (12)	0.0034 (11)	−0.0089 (12)
C40	0.0326 (13)	0.0280 (13)	0.0374 (15)	−0.0060 (10)	−0.0002 (11)	−0.0081 (11)
C41	0.0530 (18)	0.0602 (19)	0.0348 (16)	−0.0204 (15)	0.0053 (14)	−0.0107 (14)
C42	0.038 (5)	0.049 (4)	0.038 (5)	−0.009 (3)	−0.005 (4)	−0.013 (4)
C43	0.057 (4)	0.032 (3)	0.068 (5)	−0.020 (3)	−0.020 (3)	−0.009 (3)
C44	0.037 (3)	0.067 (5)	0.086 (6)	−0.021 (3)	0.003 (3)	−0.036 (4)
C45	0.038 (4)	0.046 (4)	0.055 (6)	−0.012 (3)	−0.003 (3)	−0.013 (3)
C46	0.070 (4)	0.071 (5)	0.065 (5)	−0.028 (4)	0.018 (4)	−0.034 (4)
C47	0.037 (4)	0.053 (6)	0.061 (8)	−0.018 (4)	−0.011 (4)	−0.019 (5)
C42A	0.039 (5)	0.091 (7)	0.055 (7)	−0.019 (4)	0.003 (4)	−0.041 (6)
C43A	0.0389 (14)	0.0459 (14)	0.0363 (14)	−0.0236 (12)	0.0034 (11)	−0.0089 (12)
C44A	0.083 (10)	0.047 (6)	0.038 (7)	−0.048 (7)	0.016 (6)	−0.011 (6)
C45A	0.086 (12)	0.045 (7)	0.041 (11)	−0.043 (7)	−0.006 (7)	−0.008 (7)
C46A	0.071 (9)	0.058 (7)	0.055 (9)	−0.042 (7)	−0.011 (7)	0.000 (6)
C47A	0.085 (15)	0.031 (9)	0.045 (12)	−0.027 (9)	−0.032 (9)	0.006 (7)
C42B	0.039 (5)	0.091 (7)	0.055 (7)	−0.019 (4)	0.003 (4)	−0.041 (6)
C43B	0.0389 (14)	0.0459 (14)	0.0363 (14)	−0.0236 (12)	0.0034 (11)	−0.0089 (12)
C44B	0.036 (3)	0.029 (3)	0.073 (5)	−0.013 (3)	−0.019 (3)	−0.003 (3)
C45B	0.036 (3)	0.029 (3)	0.073 (5)	−0.013 (3)	−0.019 (3)	−0.003 (3)
C46B	0.036 (3)	0.029 (3)	0.073 (5)	−0.013 (3)	−0.019 (3)	−0.003 (3)
C47B	0.074 (9)	0.059 (8)	0.078 (8)	−0.043 (7)	−0.017 (6)	0.019 (6)

Geometric parameters (Å, º)

O1—C1	1.451 (3)	C23—C28	1.394 (3)
O1—C2	1.369 (3)	C24—H24	0.9500
O2—C1	1.439 (3)	C24—C25	1.379 (3)
O2—C3	1.390 (3)	C25—H25	0.9500
O3—C9	1.359 (3)	C25—C26	1.397 (3)
O3—C10	1.374 (3)	C26—C27	1.405 (3)
O4—C12	1.237 (3)	C26—C29	1.457 (3)
O5—C14	1.369 (3)	C27—H27	0.9500
O5—C15	1.428 (3)	C27—C28	1.381 (3)
O6—C16	1.356 (3)	C28—H28	0.9500
O6—C20	1.475 (3)	C29—H29	0.9500
C1—H1A	0.9900	C29—C30	1.341 (3)
C1—H1B	0.9900	C30—H30	0.9500
C2—C3	1.384 (3)	C30—C31	1.463 (3)
C2—C7	1.367 (3)	C31—C32	1.459 (3)
C3—C4	1.365 (3)	C32—C33	1.409 (3)
C4—H4	0.9500	C32—C37	1.407 (3)
C4—C5	1.400 (4)	C33—C34	1.391 (3)
C5—H5	0.9500	C34—H34	0.9500
C5—C6	1.399 (3)	C34—C35	1.379 (3)
C6—C7	1.407 (3)	C35—C36	1.399 (3)
C6—C8	1.481 (3)	C35—O10	1.363 (3)
C7—H7A	0.9500	C36—H36	0.9500
C8—C9	1.345 (3)	C36—C37	1.367 (3)
C8—C12	1.472 (3)	O10—C38	1.449 (3)
C9—H9A	0.9500	C37—H37	0.9500
C10—C11	1.388 (3)	C38—H38A	0.9900
C10—C17	1.393 (3)	C38—H38B	0.9900
C11—C12	1.464 (3)	C38—C39	1.494 (4)
C11—C13	1.412 (3)	C39—H39	0.9500
C13—H13	0.9500	C39—C40	1.331 (3)
C13—C14	1.374 (3)	C40—C41	1.491 (4)
C14—C16	1.416 (3)	C40—C42	1.510 (4)
C15—H15A	0.9800	C40—C42A	1.510 (4)
C15—H15B	0.9800	C40—C42B	1.510 (4)
C15—H15C	0.9800	C41—H41A	0.9800
C16—C17	1.389 (3)	C41—H41B	0.9800
C17—C18	1.456 (3)	C41—H41C	0.9800
C18—H18	0.9500	C42—H42A	0.9900
C18—C19	1.326 (4)	C42—H42B	0.9900
C19—H19	0.9500	C42—C43	1.551 (6)
C19—C20	1.504 (3)	C42—C43B	1.500 (10)
C20—C21	1.518 (4)	C43—H43A	0.9900
C20—C22	1.515 (4)	C43—H43B	0.9900
C21—H21A	0.9800	C43—C44	1.453 (6)
C21—H21B	0.9800	C43—C42B	1.759 (11)
C21—H21C	0.9800	C43—C43B	1.192 (11)
C22—H22A	0.9800	C43—C44B	0.673 (8)
C22—H22B	0.9800	C43—C45B	1.996 (9)
C22—H22C	0.9800	C44—H44	0.9500
O1A—C1A	1.441 (3)	C44—C45	1.332 (4)
O1A—C2A	1.382 (3)	C44—C43B	1.722 (12)
O2A—C1A	1.429 (3)	C44—C44B	1.303 (13)
O2A—C3A	1.380 (3)	C44—C45B	1.997 (10)
O3A—C9A	1.357 (3)	C45—C46	1.468 (8)
O3A—C10A	1.374 (3)	C45—C47	1.518 (7)
O4A—C12A	1.248 (3)	C45—C45B	1.867 (11)
O5A—C14A	1.363 (3)	C46—H46A	0.9800
O5A—C15A	1.435 (3)	C46—H46B	0.9800
O6A—C16A	1.356 (3)	C46—H46C	0.9800
O6A—C20A	1.473 (3)	C46—C45B	1.511 (12)
C1A—H1AA	0.9900	C46—C47B	1.197 (13)
C1A—H1AB	0.9900	C47—H47A	0.9800
C2A—C3A	1.377 (3)	C47—H47B	0.9800
C2A—C7A	1.371 (3)	C47—H47C	0.9800
C3A—C4A	1.364 (3)	C47—C48	1.20 (3)
C4A—H4A	0.9500	C42A—H42C	0.9900
C4A—C5A	1.402 (3)	C42A—H42D	0.9900
C5A—H5A	0.9500	C42A—C43A	1.554 (6)
C5A—C6A	1.390 (3)	C43A—H43C	0.9900
C6A—C7A	1.414 (3)	C43A—H43D	0.9900
C6A—C8A	1.486 (3)	C43A—C44A	1.452 (6)
C7A—H7AA	0.9500	C44A—H44A	0.9500
C8A—C9A	1.351 (3)	C44A—C45A	1.332 (4)
C8A—C12A	1.458 (3)	C45A—C46A	1.467 (8)
C9A—H9AA	0.9500	C45A—C47A	1.518 (7)
C10A—C11A	1.389 (3)	C46A—H46D	0.9800
C10A—C17A	1.403 (3)	C46A—H46E	0.9800
C11A—C12A	1.450 (3)	C46A—H46F	0.9800
C11A—C13A	1.406 (3)	C47A—H47D	0.9800
C13A—H13A	0.9500	C47A—H47E	0.9800
C13A—C14A	1.369 (3)	C47A—H47F	0.9800
C14A—C16A	1.417 (3)	C42B—H42E	0.9900
C15A—H15D	0.9800	C42B—H42F	0.9900
C15A—H15E	0.9800	C42B—C43B	1.551 (6)
C15A—H15F	0.9800	C43B—H43E	0.9900
C16A—C17A	1.384 (3)	C43B—H43F	0.9900
C17A—C18A	1.461 (3)	C43B—C44B	1.450 (6)
C18A—H18A	0.9500	C44B—H44B	0.9500
C18A—C19A	1.330 (3)	C44B—C45B	1.330 (4)
C19A—H19A	0.9500	C45B—C46B	1.464 (8)
C19A—C20A	1.502 (4)	C45B—C47B	1.516 (7)
C20A—C21A	1.517 (3)	C46B—H46G	0.9800
C20A—C22A	1.529 (4)	C46B—H46H	0.9800
C21A—H21D	0.9800	C46B—H46I	0.9800
C21A—H21E	0.9800	C47B—H47G	0.9800
C21A—H21F	0.9800	C47B—H47H	0.9800
C22A—H22D	0.9800	C47B—H47I	0.9800
C22A—H22E	0.9800	O11—H11	0.8400
C22A—H22F	0.9800	O11—C48	1.47 (3)
O7—H7	0.8400	C48—H48A	0.9900
O7—C23	1.361 (3)	C48—H48B	0.9900
O8—C31	1.257 (3)	C48—C49	1.491 (17)
O9—H9	0.8400	C49—H49A	0.9800
O9—C33	1.350 (3)	C49—H49B	0.9800
C23—C24	1.391 (3)	C49—H49C	0.9800
C2—O1—C1	104.48 (18)	C38—C39—H39	116.6
C3—O2—C1	102.90 (19)	C40—C39—C38	126.7 (3)
C9—O3—C10	118.00 (18)	C40—C39—H39	116.6
C14—O5—C15	116.40 (19)	C39—C40—C41	124.6 (3)
C16—O6—C20	118.84 (18)	C39—C40—C42	118.6 (5)
O1—C1—H1A	110.5	C39—C40—C42A	122.5 (5)
O1—C1—H1B	110.5	C39—C40—C42B	122.5 (5)
O2—C1—O1	106.3 (2)	C41—C40—C42	116.4 (5)
O2—C1—H1A	110.5	C41—C40—C42A	112.9 (5)
O2—C1—H1B	110.5	C41—C40—C42B	112.9 (5)
H1A—C1—H1B	108.7	C42B—C40—C42	9.6 (7)
O1—C2—C3	108.6 (2)	C40—C41—H41A	109.5
C7—C2—O1	129.0 (2)	C40—C41—H41B	109.5
C7—C2—C3	122.4 (2)	C40—C41—H41C	109.5
C2—C3—O2	110.7 (2)	H41A—C41—H41B	109.5
C4—C3—O2	127.3 (2)	H41A—C41—H41C	109.5
C4—C3—C2	121.9 (2)	H41B—C41—H41C	109.5
C3—C4—H4	121.8	C40—C42—H42A	108.4
C3—C4—C5	116.5 (2)	C40—C42—H42B	108.4
C5—C4—H4	121.8	C40—C42—C43	115.5 (4)
C4—C5—H5	118.8	H42A—C42—H42B	107.5
C6—C5—C4	122.4 (2)	C43—C42—H42A	108.4
C6—C5—H5	118.8	C43—C42—H42B	108.4
C5—C6—C7	119.3 (2)	C43B—C42—C40	122.8 (7)
C5—C6—C8	120.0 (2)	C43B—C42—H42A	63.1
C7—C6—C8	120.5 (2)	C43B—C42—H42B	128.5
C2—C7—C6	117.4 (2)	C43B—C42—C43	46.0 (5)
C2—C7—H7A	121.3	C42—C43—H43A	107.8
C6—C7—H7A	121.3	C42—C43—H43B	107.8
C9—C8—C6	118.2 (2)	C42—C43—C42B	5.0 (7)
C9—C8—C12	118.7 (2)	C42—C43—C45B	154.9 (7)
C12—C8—C6	123.1 (2)	H43A—C43—H43B	107.1
O3—C9—H9A	117.0	C44—C43—C42	118.1 (5)
C8—C9—O3	126.1 (2)	C44—C43—H43A	107.8
C8—C9—H9A	117.0	C44—C43—H43B	107.8
O3—C10—C11	121.4 (2)	C44—C43—C42B	115.2 (5)
O3—C10—C17	115.6 (2)	C44—C43—C45B	68.7 (4)
C11—C10—C17	123.0 (2)	C42B—C43—H43A	105.7
C10—C11—C12	121.0 (2)	C42B—C43—H43B	112.8
C10—C11—C13	117.8 (2)	C42B—C43—C45B	151.0 (7)
C13—C11—C12	121.2 (2)	C43B—C43—C42	64.8 (6)
O4—C12—C8	123.3 (2)	C43B—C43—H43A	72.1
O4—C12—C11	122.0 (2)	C43B—C43—H43B	171.1
C11—C12—C8	114.7 (2)	C43B—C43—C44	80.6 (6)
C11—C13—H13	119.6	C43B—C43—C42B	59.8 (5)
C14—C13—C11	120.9 (2)	C43B—C43—C45B	94.5 (5)
C14—C13—H13	119.6	C44B—C43—C42	161.0 (15)
O5—C14—C13	125.4 (2)	C44B—C43—H43A	56.5
O5—C14—C16	115.0 (2)	C44B—C43—H43B	88.4
C13—C14—C16	119.6 (2)	C44B—C43—C44	63.7 (11)
O5—C15—H15A	109.5	C44B—C43—C42B	156.7 (14)
O5—C15—H15B	109.5	C44B—C43—C43B	98.2 (12)
O5—C15—H15C	109.5	C44B—C43—C45B	7.0 (12)
H15A—C15—H15B	109.5	C45B—C43—H43A	49.5
H15A—C15—H15C	109.5	C45B—C43—H43B	91.3
H15B—C15—H15C	109.5	C43—C44—H44	114.7
O6—C16—C14	117.0 (2)	C43—C44—C43B	43.1 (4)
O6—C16—C17	122.1 (2)	C43—C44—C45B	68.6 (4)
C17—C16—C14	120.7 (2)	C45—C44—C43	130.6 (6)
C10—C17—C18	123.8 (2)	C45—C44—H44	114.7
C16—C17—C10	117.9 (2)	C45—C44—C43B	112.1 (7)
C16—C17—C18	118.2 (2)	C45—C44—C45B	64.7 (4)
C17—C18—H18	120.3	C43B—C44—H44	115.1
C19—C18—C17	119.4 (2)	C43B—C44—C45B	80.2 (4)
C19—C18—H18	120.3	C44B—C44—C43	27.6 (4)
C18—C19—H19	118.9	C44B—C44—H44	138.7
C18—C19—C20	122.2 (2)	C44B—C44—C45	105.0 (6)
C20—C19—H19	118.9	C44B—C44—C43B	55.2 (4)
O6—C20—C19	110.8 (2)	C44B—C44—C45B	41.2 (3)
O6—C20—C21	104.1 (2)	C45B—C44—H44	161.6
O6—C20—C22	107.8 (2)	C44—C45—C46	122.5 (6)
C19—C20—C21	112.6 (2)	C44—C45—C47	123.4 (7)
C19—C20—C22	109.3 (2)	C44—C45—C45B	75.2 (4)
C22—C20—C21	112.0 (2)	C46—C45—C47	114.1 (6)
C20—C21—H21A	109.5	C46—C45—C45B	52.2 (5)
C20—C21—H21B	109.5	C47—C45—C45B	153.8 (6)
C20—C21—H21C	109.5	C45—C46—H46A	109.5
H21A—C21—H21B	109.5	C45—C46—H46B	109.5
H21A—C21—H21C	109.5	C45—C46—H46C	109.5
H21B—C21—H21C	109.5	C45—C46—C45B	77.6 (5)
C20—C22—H22A	109.5	H46A—C46—H46B	109.5
C20—C22—H22B	109.5	H46A—C46—H46C	109.5
C20—C22—H22C	109.5	H46B—C46—H46C	109.5
H22A—C22—H22B	109.5	C45B—C46—H46A	92.8
H22A—C22—H22C	109.5	C45B—C46—H46B	151.7
H22B—C22—H22C	109.5	C45B—C46—H46C	44.4
C2A—O1A—C1A	105.10 (19)	C47B—C46—C45	139.3 (7)
C3A—O2A—C1A	105.00 (18)	C47B—C46—H46A	55.4
C9A—O3A—C10A	118.46 (17)	C47B—C46—H46B	111.3
C14A—O5A—C15A	116.10 (19)	C47B—C46—H46C	56.5
C16A—O6A—C20A	118.02 (18)	C47B—C46—C45B	66.9 (6)
O1A—C1A—H1AA	110.1	C45—C47—H47A	109.5
O1A—C1A—H1AB	110.1	C45—C47—H47B	109.5
O2A—C1A—O1A	107.79 (18)	C45—C47—H47C	109.5
O2A—C1A—H1AA	110.1	H47A—C47—H47B	109.5
O2A—C1A—H1AB	110.1	H47A—C47—H47C	109.5
H1AA—C1A—H1AB	108.5	H47B—C47—H47C	109.5
C3A—C2A—O1A	109.5 (2)	C48—C47—C45	165.9 (15)
C7A—C2A—O1A	127.8 (2)	C48—C47—H47A	59.5
C7A—C2A—C3A	122.7 (2)	C48—C47—H47B	69.5
C2A—C3A—O2A	110.4 (2)	C48—C47—H47C	83.6
C4A—C3A—O2A	127.7 (2)	C40—C42A—H42C	111.0
C4A—C3A—C2A	122.0 (2)	C40—C42A—H42D	111.0
C3A—C4A—H4A	121.7	C40—C42A—C43A	103.6 (5)
C3A—C4A—C5A	116.6 (2)	H42C—C42A—H42D	109.0
C5A—C4A—H4A	121.7	C43A—C42A—H42C	111.0
C4A—C5A—H5A	118.9	C43A—C42A—H42D	111.0
C6A—C5A—C4A	122.1 (2)	C42A—C43A—H43C	107.7
C6A—C5A—H5A	118.9	C42A—C43A—H43D	107.7
C5A—C6A—C7A	119.8 (2)	H43C—C43A—H43D	107.1
C5A—C6A—C8A	119.9 (2)	C44A—C43A—C42A	118.3 (7)
C7A—C6A—C8A	120.3 (2)	C44A—C43A—H43C	107.7
C2A—C7A—C6A	116.7 (2)	C44A—C43A—H43D	107.7
C2A—C7A—H7AA	121.6	C43A—C44A—H44A	112.4
C6A—C7A—H7AA	121.6	C45A—C44A—C43A	135.1 (9)
C9A—C8A—C6A	120.7 (2)	C45A—C44A—H44A	112.4
C9A—C8A—C12A	118.3 (2)	C44A—C45A—C46A	123.9 (9)
C12A—C8A—C6A	121.0 (2)	C44A—C45A—C47A	122.5 (10)
O3A—C9A—H9AA	117.3	C46A—C45A—C47A	113.1 (9)
C8A—C9A—O3A	125.4 (2)	C45A—C46A—H46D	109.5
C8A—C9A—H9AA	117.3	C45A—C46A—H46E	109.5
O3A—C10A—C11A	121.4 (2)	C45A—C46A—H46F	109.5
O3A—C10A—C17A	116.95 (19)	H46D—C46A—H46E	109.5
C11A—C10A—C17A	121.7 (2)	H46D—C46A—H46F	109.5
C10A—C11A—C12A	120.1 (2)	H46E—C46A—H46F	109.5
C10A—C11A—C13A	119.0 (2)	C45A—C47A—H47D	109.5
C13A—C11A—C12A	120.9 (2)	C45A—C47A—H47E	109.5
O4A—C12A—C8A	122.1 (2)	C45A—C47A—H47F	109.5
O4A—C12A—C11A	121.5 (2)	H47D—C47A—H47E	109.5
C11A—C12A—C8A	116.31 (19)	H47D—C47A—H47F	109.5
C11A—C13A—H13A	119.6	H47E—C47A—H47F	109.5
C14A—C13A—C11A	120.8 (2)	C40—C42B—C43	104.5 (5)
C14A—C13A—H13A	119.6	C40—C42B—H42E	107.5
O5A—C14A—C13A	125.7 (2)	C40—C42B—H42F	107.5
O5A—C14A—C16A	115.2 (2)	C40—C42B—C43B	119.5 (6)
C13A—C14A—C16A	119.1 (2)	C43—C42B—H42E	144.7
O5A—C15A—H15D	109.5	C43—C42B—H42F	76.7
O5A—C15A—H15E	109.5	H42E—C42B—H42F	107.0
O5A—C15A—H15F	109.5	C43B—C42B—C43	41.6 (4)
H15D—C15A—H15E	109.5	C43B—C42B—H42E	107.5
H15D—C15A—H15F	109.5	C43B—C42B—H42F	107.5
H15E—C15A—H15F	109.5	C42—C43B—C44	106.0 (7)
O6A—C16A—C14A	116.2 (2)	C42—C43B—C42B	9.4 (8)
O6A—C16A—C17A	122.1 (2)	C42—C43B—H43E	115.0
C17A—C16A—C14A	121.6 (2)	C42—C43B—H43F	115.1
C10A—C17A—C18A	124.5 (2)	C43—C43B—C42	69.3 (6)
C16A—C17A—C10A	117.8 (2)	C43—C43B—C44	56.3 (5)
C16A—C17A—C18A	117.6 (2)	C43—C43B—C42B	78.6 (7)
C17A—C18A—H18A	120.4	C43—C43B—H43E	118.0
C19A—C18A—C17A	119.2 (2)	C43—C43B—H43F	125.3
C19A—C18A—H18A	120.4	C43—C43B—C44B	27.3 (4)
C18A—C19A—H19A	119.2	C44—C43B—H43E	64.3
C18A—C19A—C20A	121.6 (2)	C44—C43B—H43F	136.1
C20A—C19A—H19A	119.2	C42B—C43B—C44	112.2 (7)
O6A—C20A—C19A	109.59 (19)	C42B—C43B—H43E	110.6
O6A—C20A—C21A	103.73 (19)	C42B—C43B—H43F	110.6
O6A—C20A—C22A	107.68 (19)	H43E—C43B—H43F	108.7
C19A—C20A—C21A	113.1 (2)	C44B—C43B—C42	96.3 (6)
C19A—C20A—C22A	110.1 (2)	C44B—C43B—C44	47.6 (6)
C21A—C20A—C22A	112.2 (2)	C44B—C43B—C42B	105.7 (7)
C20A—C21A—H21D	109.5	C44B—C43B—H43E	110.6
C20A—C21A—H21E	109.5	C44B—C43B—H43F	110.6
C20A—C21A—H21F	109.5	C43—C44B—C44	88.7 (12)
H21D—C21A—H21E	109.5	C43—C44B—C43B	54.5 (10)
H21D—C21A—H21F	109.5	C43—C44B—H44B	66.4
H21E—C21A—H21F	109.5	C43—C44B—C45B	169.5 (18)
C20A—C22A—H22D	109.5	C44—C44B—C43B	77.2 (7)
C20A—C22A—H22E	109.5	C44—C44B—H44B	94.0
C20A—C22A—H22F	109.5	C44—C44B—C45B	98.7 (8)
H22D—C22A—H22E	109.5	C43B—C44B—H44B	120.2
H22D—C22A—H22F	109.5	C45B—C44B—C43B	119.7 (7)
H22E—C22A—H22F	109.5	C45B—C44B—H44B	120.2
C23—O7—H7	109.5	C43—C45B—C44	42.7 (2)
C33—O9—H9	109.5	C45—C45B—C43	81.8 (3)
O7—C23—C24	117.8 (2)	C45—C45B—C44	40.1 (2)
O7—C23—C28	122.7 (2)	C46—C45B—C43	121.5 (6)
C24—C23—C28	119.5 (2)	C46—C45B—C44	87.7 (5)
C23—C24—H24	120.2	C46—C45B—C45	50.1 (4)
C25—C24—C23	119.6 (2)	C46—C45B—C47B	46.6 (6)
C25—C24—H24	120.2	C44B—C45B—C43	3.5 (6)
C24—C25—H25	118.9	C44B—C45B—C44	40.2 (6)
C24—C25—C26	122.1 (2)	C44B—C45B—C45	79.7 (7)
C26—C25—H25	118.9	C44B—C45B—C46	121.2 (8)
C25—C26—C27	117.4 (2)	C44B—C45B—C46B	111.0 (7)
C25—C26—C29	120.1 (2)	C44B—C45B—C47B	132.2 (8)
C27—C26—C29	122.5 (2)	C46B—C45B—C43	113.4 (7)
C26—C27—H27	119.5	C46B—C45B—C44	108.2 (7)
C28—C27—C26	121.0 (2)	C46B—C45B—C45	104.7 (7)
C28—C27—H27	119.5	C46B—C45B—C46	110.0 (7)
C23—C28—H28	119.8	C46B—C45B—C47B	116.2 (7)
C27—C28—C23	120.4 (2)	C47B—C45B—C43	129.4 (7)
C27—C28—H28	119.8	C47B—C45B—C44	123.9 (8)
C26—C29—H29	116.5	C47B—C45B—C45	94.7 (8)
C30—C29—C26	127.0 (2)	C45B—C46B—H46G	109.5
C30—C29—H29	116.5	C45B—C46B—H46H	109.5
C29—C30—H30	118.9	C45B—C46B—H46I	109.5
C29—C30—C31	122.1 (2)	H46G—C46B—H46H	109.5
C31—C30—H30	118.9	H46G—C46B—H46I	109.5
O8—C31—C30	119.2 (2)	H46H—C46B—H46I	109.5
O8—C31—C32	120.2 (2)	C46—C47B—C45B	66.5 (7)
C32—C31—C30	120.6 (2)	C46—C47B—H47G	95.1
C33—C32—C31	120.2 (2)	C46—C47B—H47H	53.6
C37—C32—C31	123.4 (2)	C46—C47B—H47I	154.6
C37—C32—C33	116.5 (2)	C45B—C47B—H47G	109.5
O9—C33—C32	121.3 (2)	C45B—C47B—H47H	109.5
O9—C33—C34	116.5 (2)	C45B—C47B—H47I	109.5
C34—C33—C32	122.2 (2)	H47G—C47B—H47H	109.5
C33—C34—H34	120.4	H47G—C47B—H47I	109.5
C35—C34—C33	119.1 (2)	H47H—C47B—H47I	109.5
C35—C34—H34	120.4	C48—O11—H11	109.5
C34—C35—C36	120.1 (2)	C47—C48—O11	140.1 (19)
O10—C35—C34	124.7 (2)	C47—C48—H48A	67.5
O10—C35—C36	115.1 (2)	C47—C48—H48B	44.0
C35—C36—H36	119.9	C47—C48—C49	110 (2)
C37—C36—C35	120.1 (2)	O11—C48—H48A	110.2
C37—C36—H36	119.9	O11—C48—H48B	110.2
C35—O10—C38	117.74 (18)	O11—C48—C49	107.4 (19)
C32—C37—H37	119.0	H48A—C48—H48B	108.5
C36—C37—C32	121.9 (2)	C49—C48—H48A	110.2
C36—C37—H37	119.0	C49—C48—H48B	110.2
O10—C38—H38A	110.4	C48—C49—H49A	109.5
O10—C38—H38B	110.4	C48—C49—H49B	109.5
O10—C38—C39	106.7 (2)	C48—C49—H49C	109.5
H38A—C38—H38B	108.6	H49A—C49—H49B	109.5
C39—C38—H38A	110.4	H49A—C49—H49C	109.5
C39—C38—H38B	110.4	H49B—C49—H49C	109.5
O1—C2—C3—O2	−1.6 (3)	C40—C42—C43B—C43	95.1 (9)
O1—C2—C3—C4	175.8 (2)	C40—C42—C43B—C44	138.7 (8)
O1—C2—C7—C6	−177.7 (2)	C40—C42—C43B—C42B	−89 (3)
O2—C3—C4—C5	179.7 (2)	C40—C42—C43B—C44B	91.1 (10)
O3—C10—C11—C12	−1.6 (4)	C40—C42A—C43A—C44A	165.2 (9)
O3—C10—C11—C13	177.2 (2)	C40—C42B—C43B—C42	74.8 (16)
O3—C10—C17—C16	−179.1 (2)	C40—C42B—C43B—C43	78.3 (10)
O3—C10—C17—C18	−3.4 (4)	C40—C42B—C43B—C44	124.4 (9)
O5—C14—C16—O6	0.6 (3)	C40—C42B—C43B—C44B	74.4 (12)
O5—C14—C16—C17	176.2 (2)	C41—C40—C42—C43	76.7 (9)
O6—C16—C17—C10	178.2 (2)	C41—C40—C42—C43B	24.2 (10)
O6—C16—C17—C18	2.2 (4)	C41—C40—C42A—C43A	49.9 (9)
C1—O1—C2—C3	17.1 (3)	C41—C40—C42B—C43	87.2 (7)
C1—O1—C2—C7	−164.2 (3)	C41—C40—C42B—C43B	45.0 (10)
C1—O2—C3—C2	−14.7 (3)	C42—C40—C42B—C43	−26 (3)
C1—O2—C3—C4	168.0 (3)	C42—C40—C42B—C43B	−68 (3)
C2—O1—C1—O2	−26.3 (3)	C42—C43—C44—C45	133.7 (10)
C2—C3—C4—C5	2.7 (4)	C42—C43—C44—C43B	54.7 (8)
C3—O2—C1—O1	24.8 (3)	C42—C43—C44—C44B	158.7 (16)
C3—C2—C7—C6	0.7 (4)	C42—C43—C44—C45B	153.4 (8)
C3—C4—C5—C6	−0.4 (4)	C42—C43—C42B—C40	55 (4)
C4—C5—C6—C7	−1.6 (4)	C42—C43—C42B—C43B	174 (4)
C4—C5—C6—C8	174.0 (2)	C42—C43—C43B—C44	−127.3 (5)
C5—C6—C7—C2	1.5 (3)	C42—C43—C43B—C42B	−0.6 (3)
C5—C6—C8—C9	−37.0 (3)	C42—C43—C43B—C44B	171.2 (14)
C5—C6—C8—C12	145.1 (2)	C42—C43—C44B—C44	−100 (4)
C6—C8—C9—O3	178.3 (2)	C42—C43—C44B—C43B	−25 (4)
C6—C8—C12—O4	1.4 (4)	C42—C43—C44B—C45B	34 (11)
C6—C8—C12—C11	−178.7 (2)	C42—C43B—C44B—C43	8.2 (13)
C7—C2—C3—O2	179.7 (2)	C42—C43B—C44B—C44	105.9 (7)
C7—C2—C3—C4	−2.9 (4)	C42—C43B—C44B—C45B	−161.3 (10)
C7—C6—C8—C9	138.6 (2)	C43—C42—C43B—C44	43.6 (4)
C7—C6—C8—C12	−39.3 (3)	C43—C42—C43B—C42B	176 (2)
C8—C6—C7—C2	−174.2 (2)	C43—C42—C43B—C44B	−4.0 (7)
C9—O3—C10—C11	1.7 (3)	C43—C44—C45—C46	−2.9 (15)
C9—O3—C10—C17	−179.2 (2)	C43—C44—C45—C47	179.8 (9)
C9—C8—C12—O4	−176.4 (2)	C43—C44—C45—C45B	20.3 (10)
C9—C8—C12—C11	3.5 (3)	C43—C44—C43B—C42	−50.7 (5)
C10—O3—C9—C8	1.1 (4)	C43—C44—C43B—C42B	−58.1 (7)
C10—C11—C12—O4	178.9 (2)	C43—C44—C43B—C44B	33.2 (7)
C10—C11—C12—C8	−1.0 (3)	C43—C44—C44B—C43B	−53.8 (11)
C10—C11—C13—C14	0.9 (4)	C43—C44—C44B—C45B	−172.4 (15)
C10—C17—C18—C19	174.1 (3)	C43—C42B—C43B—C42	−4 (2)
C11—C10—C17—C16	0.0 (4)	C43—C42B—C43B—C44	46.1 (5)
C11—C10—C17—C18	175.7 (2)	C43—C42B—C43B—C44B	−3.9 (7)
C11—C13—C14—O5	−178.1 (2)	C43—C43B—C44B—C44	97.6 (14)
C11—C13—C14—C16	1.7 (4)	C43—C43B—C44B—C45B	−170 (2)
C12—C8—C9—O3	−3.7 (4)	C43—C44B—C45B—C44	−134 (8)
C12—C11—C13—C14	179.7 (2)	C43—C44B—C45B—C45	−126 (8)
C13—C11—C12—O4	0.1 (4)	C43—C44B—C45B—C46	−96 (8)
C13—C11—C12—C8	−179.7 (2)	C43—C44B—C45B—C46B	133 (8)
C13—C14—C16—O6	−179.3 (2)	C43—C44B—C45B—C47B	−38 (8)
C13—C14—C16—C17	−3.7 (4)	C43—C45B—C47B—C46	−98.8 (10)
C14—C16—C17—C10	2.8 (4)	C44—C43—C42B—C40	−179.3 (6)
C14—C16—C17—C18	−173.2 (2)	C44—C43—C42B—C43B	−61.0 (8)
C15—O5—C14—C13	4.1 (4)	C44—C43—C43B—C42	127.3 (5)
C15—O5—C14—C16	−175.8 (2)	C44—C43—C43B—C42B	126.7 (5)
C16—O6—C20—C19	−33.5 (3)	C44—C43—C43B—C44B	−61.5 (12)
C16—O6—C20—C21	−154.8 (2)	C44—C43—C44B—C43B	75.2 (10)
C16—O6—C20—C22	86.1 (3)	C44—C43—C44B—C45B	134 (8)
C16—C17—C18—C19	−10.2 (4)	C44—C45—C46—C45B	28.9 (9)
C17—C10—C11—C12	179.4 (2)	C44—C45—C46—C47B	−0.5 (19)
C17—C10—C11—C13	−1.9 (4)	C44—C45—C47—C48	−127 (6)
C17—C18—C19—C20	−5.4 (4)	C44—C45—C45B—C43	−11.2 (6)
C18—C19—C20—O6	26.2 (4)	C44—C45—C45B—C46	−155.1 (8)
C18—C19—C20—C21	142.3 (3)	C44—C45—C45B—C44B	−8.3 (7)
C18—C19—C20—C22	−92.5 (3)	C44—C45—C45B—C46B	101.0 (8)
C20—O6—C16—C14	−163.3 (2)	C44—C45—C45B—C47B	−140.4 (7)
C20—O6—C16—C17	21.1 (4)	C44—C43B—C44B—C43	−97.6 (14)
O1A—C2A—C3A—O2A	−0.3 (3)	C44—C43B—C44B—C45B	92.8 (11)
O1A—C2A—C3A—C4A	−179.7 (2)	C44—C44B—C45B—C43	134 (8)
O1A—C2A—C7A—C6A	−178.9 (2)	C44—C44B—C45B—C45	8.3 (7)
O2A—C3A—C4A—C5A	179.3 (2)	C44—C44B—C45B—C46	37.7 (10)
O3A—C10A—C11A—C12A	−1.4 (4)	C44—C44B—C45B—C46B	−93.7 (9)
O3A—C10A—C11A—C13A	178.4 (2)	C44—C44B—C45B—C47B	95.3 (14)
O3A—C10A—C17A—C16A	178.5 (2)	C44—C45B—C47B—C46	−45.3 (9)
O3A—C10A—C17A—C18A	−6.6 (3)	C45—C44—C43B—C42	−177.2 (6)
O5A—C14A—C16A—O6A	1.8 (3)	C45—C44—C43B—C43	−126.5 (7)
O5A—C14A—C16A—C17A	177.3 (2)	C45—C44—C43B—C42B	175.4 (7)
O6A—C16A—C17A—C10A	179.3 (2)	C45—C44—C43B—C44B	−93.3 (7)
O6A—C16A—C17A—C18A	4.0 (4)	C45—C44—C44B—C43	160.6 (13)
C1A—O1A—C2A—C3A	−8.7 (3)	C45—C44—C44B—C43B	106.8 (8)
C1A—O1A—C2A—C7A	172.2 (3)	C45—C44—C44B—C45B	−11.9 (9)
C1A—O2A—C3A—C2A	9.3 (3)	C45—C46—C45B—C43	−43.2 (7)
C1A—O2A—C3A—C4A	−171.3 (3)	C45—C46—C45B—C44	−15.8 (5)
C2A—O1A—C1A—O2A	14.4 (3)	C45—C46—C45B—C44B	−39.0 (9)
C2A—C3A—C4A—C5A	−1.4 (4)	C45—C46—C45B—C46B	92.8 (8)
C3A—O2A—C1A—O1A	−14.6 (3)	C45—C46—C45B—C47B	−159.6 (9)
C3A—C2A—C7A—C6A	2.1 (4)	C45—C46—C47B—C45B	31.4 (13)
C3A—C4A—C5A—C6A	1.8 (4)	C45—C47—C48—O11	94 (7)
C4A—C5A—C6A—C7A	−0.4 (4)	C45—C47—C48—C49	−106 (6)
C4A—C5A—C6A—C8A	−178.8 (2)	C45—C45B—C47B—C46	−15.6 (7)
C5A—C6A—C7A—C2A	−1.6 (4)	C46—C45—C47—C48	55 (7)
C5A—C6A—C8A—C9A	−39.7 (4)	C46—C45—C45B—C43	143.9 (6)
C5A—C6A—C8A—C12A	137.8 (2)	C46—C45—C45B—C44	155.1 (8)
C6A—C8A—C9A—O3A	175.7 (2)	C46—C45—C45B—C44B	146.8 (7)
C6A—C8A—C12A—O4A	2.9 (4)	C46—C45—C45B—C46B	−104.0 (8)
C6A—C8A—C12A—C11A	−175.8 (2)	C46—C45—C45B—C47B	14.7 (6)
C7A—C2A—C3A—O2A	178.8 (2)	C47—C45—C46—C45B	−153.7 (9)
C7A—C2A—C3A—C4A	−0.6 (4)	C47—C45—C46—C47B	176.9 (13)
C7A—C6A—C8A—C9A	141.9 (3)	C47—C45—C45B—C43	−149.8 (18)
C7A—C6A—C8A—C12A	−40.6 (3)	C47—C45—C45B—C44	−139 (2)
C8A—C6A—C7A—C2A	176.9 (2)	C47—C45—C45B—C46	66.3 (19)
C9A—O3A—C10A—C11A	1.4 (3)	C47—C45—C45B—C44B	−146.9 (19)
C9A—O3A—C10A—C17A	−178.6 (2)	C47—C45—C45B—C46B	−38 (2)
C9A—C8A—C12A—O4A	−179.5 (2)	C47—C45—C45B—C47B	81 (2)
C9A—C8A—C12A—C11A	1.8 (3)	C42A—C43A—C44A—C45A	−113 (2)
C10A—O3A—C9A—C8A	0.3 (4)	C43A—C44A—C45A—C46A	−13 (3)
C10A—C11A—C12A—O4A	−178.9 (2)	C43A—C44A—C45A—C47A	175 (2)
C10A—C11A—C12A—C8A	−0.2 (3)	C42B—C40—C42—C43	147 (4)
C10A—C11A—C13A—C14A	2.2 (4)	C42B—C40—C42—C43B	95 (4)
C10A—C17A—C18A—C19A	171.8 (2)	C42B—C43—C44—C45	129.0 (10)
C11A—C10A—C17A—C16A	−1.6 (4)	C42B—C43—C44—C43B	50.0 (6)
C11A—C10A—C17A—C18A	173.4 (2)	C42B—C43—C44—C44B	154.1 (16)
C11A—C13A—C14A—O5A	179.4 (2)	C42B—C43—C44—C45B	148.7 (7)
C11A—C13A—C14A—C16A	0.2 (4)	C42B—C43—C43B—C42	0.6 (3)
C12A—C8A—C9A—O3A	−1.9 (4)	C42B—C43—C43B—C44	−126.7 (5)
C12A—C11A—C13A—C14A	−178.0 (2)	C42B—C43—C43B—C44B	171.9 (14)
C13A—C11A—C12A—O4A	1.2 (4)	C42B—C43—C44B—C44	−93 (3)
C13A—C11A—C12A—C8A	179.9 (2)	C42B—C43—C44B—C43B	−18 (3)
C13A—C14A—C16A—O6A	−178.9 (2)	C42B—C43—C44B—C45B	41 (10)
C13A—C14A—C16A—C17A	−3.4 (4)	C42B—C43B—C44B—C43	8.3 (14)
C14A—C16A—C17A—C10A	4.0 (4)	C42B—C43B—C44B—C44	105.9 (8)
C14A—C16A—C17A—C18A	−171.2 (2)	C42B—C43B—C44B—C45B	−161.3 (9)
C15A—O5A—C14A—C13A	5.9 (3)	C43B—C42—C43—C44	−62.8 (8)
C15A—O5A—C14A—C16A	−174.9 (2)	C43B—C42—C43—C42B	−6 (4)
C16A—O6A—C20A—C19A	−39.2 (3)	C43B—C42—C43—C44B	28 (4)
C16A—O6A—C20A—C21A	−160.2 (2)	C43B—C42—C43—C45B	36.9 (12)
C16A—O6A—C20A—C22A	80.6 (2)	C43B—C43—C44—C45	79.0 (10)
C16A—C17A—C18A—C19A	−13.3 (4)	C43B—C43—C44—C44B	104.0 (14)
C17A—C10A—C11A—C12A	178.6 (2)	C43B—C43—C44—C45B	98.7 (6)
C17A—C10A—C11A—C13A	−1.5 (4)	C43B—C43—C42B—C40	−118.3 (9)
C17A—C18A—C19A—C20A	−5.6 (4)	C43B—C43—C44B—C44	−75.2 (10)
C18A—C19A—C20A—O6A	30.6 (3)	C43B—C43—C44B—C45B	59 (8)
C18A—C19A—C20A—C21A	145.8 (2)	C43B—C44—C45—C46	43.4 (11)
C18A—C19A—C20A—C22A	−87.7 (3)	C43B—C44—C45—C47	−133.8 (9)
C20A—O6A—C16A—C14A	−160.6 (2)	C43B—C44—C45—C45B	66.7 (6)
C20A—O6A—C16A—C17A	24.0 (3)	C43B—C44—C44B—C43	53.8 (11)
O7—C23—C24—C25	179.8 (2)	C43B—C44—C44B—C45B	−118.6 (7)
O7—C23—C28—C27	−179.5 (2)	C43B—C44B—C45B—C43	54 (7)
O8—C31—C32—C33	1.1 (4)	C43B—C44B—C45B—C44	−80.2 (10)
O8—C31—C32—C37	−179.1 (2)	C43B—C44B—C45B—C45	−71.9 (10)
O9—C33—C34—C35	179.7 (2)	C43B—C44B—C45B—C46	−42.5 (15)
C23—C24—C25—C26	−0.5 (4)	C43B—C44B—C45B—C46B	−173.8 (9)
C24—C23—C28—C27	0.7 (4)	C43B—C44B—C45B—C47B	15.2 (19)
C24—C25—C26—C27	1.1 (4)	C44B—C43—C44—C45	−25.1 (16)
C24—C25—C26—C29	−177.2 (2)	C44B—C43—C44—C43B	−104.0 (14)
C25—C26—C27—C28	−0.8 (4)	C44B—C43—C44—C45B	−5.4 (11)
C25—C26—C29—C30	−178.9 (2)	C44B—C43—C42B—C40	−98 (3)
C26—C27—C28—C23	−0.1 (4)	C44B—C43—C42B—C43B	21 (3)
C26—C29—C30—C31	−176.9 (2)	C44B—C43—C43B—C42	−171.2 (14)
C27—C26—C29—C30	2.8 (4)	C44B—C43—C43B—C44	61.5 (12)
C28—C23—C24—C25	−0.4 (4)	C44B—C43—C43B—C42B	−171.9 (14)
C29—C26—C27—C28	177.5 (2)	C44B—C44—C45—C46	−14.6 (12)
C29—C30—C31—O8	1.4 (4)	C44B—C44—C45—C47	168.1 (9)
C29—C30—C31—C32	−179.2 (2)	C44B—C44—C45—C45B	8.6 (7)
C30—C31—C32—C33	−178.3 (2)	C44B—C44—C43B—C42	−83.9 (6)
C30—C31—C32—C37	1.5 (4)	C44B—C44—C43B—C43	−33.2 (7)
C31—C32—C33—O9	0.7 (4)	C44B—C44—C43B—C42B	−91.3 (7)
C31—C32—C33—C34	−179.9 (2)	C44B—C45B—C47B—C46	−96.0 (13)
C31—C32—C37—C36	−179.7 (2)	C45B—C43—C44—C45	−19.7 (9)
C32—C33—C34—C35	0.4 (4)	C45B—C43—C44—C43B	−98.7 (6)
C33—C32—C37—C36	0.0 (4)	C45B—C43—C44—C44B	5.4 (11)
C33—C34—C35—C36	−1.4 (4)	C45B—C43—C42B—C40	−88.0 (11)
C33—C34—C35—O10	177.9 (2)	C45B—C43—C42B—C43B	30.3 (10)
C34—C35—C36—C37	1.7 (4)	C45B—C43—C43B—C42	−165.2 (5)
C34—C35—O10—C38	−4.9 (3)	C45B—C43—C43B—C44	67.5 (4)
C35—C36—C37—C32	−1.0 (4)	C45B—C43—C43B—C42B	−165.8 (5)
C35—O10—C38—C39	178.4 (2)	C45B—C43—C43B—C44B	6.0 (12)
C36—C35—O10—C38	174.3 (2)	C45B—C43—C44B—C44	−134 (8)
O10—C35—C36—C37	−177.6 (2)	C45B—C43—C44B—C43B	−59 (8)
O10—C38—C39—C40	115.4 (3)	C45B—C44—C45—C46	−23.3 (7)
C37—C32—C33—O9	−179.0 (2)	C45B—C44—C45—C47	159.5 (11)
C37—C32—C33—C34	0.3 (4)	C45B—C44—C43B—C42	−119.8 (6)
C38—C39—C40—C41	0.1 (4)	C45B—C44—C43B—C43	−69.1 (6)
C38—C39—C40—C42	172.5 (4)	C45B—C44—C43B—C42B	−127.2 (6)
C38—C39—C40—C42A	−177.2 (5)	C45B—C44—C43B—C44B	−35.9 (4)
C38—C39—C40—C42B	−177.2 (5)	C45B—C44—C44B—C43	172.4 (15)
C39—C40—C42—C43	−96.3 (8)	C45B—C44—C44B—C43B	118.6 (7)
C39—C40—C42—C43B	−148.8 (8)	C45B—C45—C46—C47B	−29.4 (12)
C39—C40—C42A—C43A	−132.5 (7)	C45B—C45—C47—C48	3 (8)
C39—C40—C42B—C43	−95.2 (5)	C46B—C45B—C47B—C46	93.4 (10)
C39—C40—C42B—C43B	−137.4 (7)	C47B—C46—C45B—C43	116.5 (9)
C40—C42—C43—C44	−174.8 (7)	C47B—C46—C45B—C44	143.8 (8)
C40—C42—C43—C42B	−118 (5)	C47B—C46—C45B—C45	159.6 (9)
C40—C42—C43—C43B	−112.0 (10)	C47B—C46—C45B—C44B	120.6 (10)
C40—C42—C43—C44B	−84 (4)	C47B—C46—C45B—C46B	−107.6 (9)
C40—C42—C43—C45B	−75.1 (15)