Synthesis and structural characteristics of lithocholate triads: steroid-type channels occupied by spacer fragments

Reported in this paper are the syntheses and X-ray investigations of C₂ symmetrical molecular A—B—A triads consisting of two steroid units (lithocholic acid or its methyl ester) joined together by linkers derived from bifunctional molecules such as terephthalic acid or N,N′-dicarboxypiperazine. Unlike their monomeric analogues, some of these compounds form inclusion complexes. All steroidal triads form crystals that are highly pseudo-centrosymmetric, in which the constituting molecules are held together either exclusively by van der Waals forces or form lattice inclusion complexes, with guest molecules hydrogen bonded to the host. The presence of carboxyl groups promotes the inclusion of pyridine molecules and the formation of the well known carboxylic acid...pyridine hydrogen bonds. Combined with pairwise face-to-face π-stacking between pyridine rings, these hydrogen-bond interactions lead to the formation of extended supramolecular tapes, analogous to polymers. The co-crystals of pyridine and a lithocholic acid triad undergo a symmetry-lowering phase transition from a P1 cell with Z = 1 to a P1 cell with Z = 2. The two structures are virtually the same, the two independent molecules in the larger cell being related by pseudo-translation. Changes in the type of spacer between two methyl lithocholate units from planar aromatic (terephthalic acid) to highly puckered aliphatic six-membered ring (N,N′-dicarboxypiperazine) bring about inclusion properties and changes in side-chain conformation in a crystal. Although the efficient packing of these highly elongated molecules is hindered, as indicated by low values of crystal density, ranging from 1.16 to 1.19 g cm⁻³, several very short C...O and H...H contacts are present in the crystals.

Computing details

Data collection: CrysAlis CCD v.1.168 (Oxford Diffraction,2001) for 52Py120K; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.23 beta (release 19.07.2004 CrysAlis171 .NET) for 52Py180K; Kuma KM-4 Software (Kuma Diffraction, 1995) for (6); CrysAlis CCD, Oxford Diffraction (2004a) for 70.5MeOH. Cell refinement: CrysAlis RED v.1.168 (Oxford Diffraction,2001) for 52Py120K; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.23 beta (release 19.07.2004 CrysAlis171 .NET) for 52Py180K; Kuma KM-4 Software (Kuma Diffraction, 1995) for (6); CrysAlis RED, Oxford Diffraction (2004b) for 70.5MeOH. Data reduction: CrysAlis RED v.1.168 (Oxford Diffraction,2001) for 52Py120K; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.23 beta (release 19.07.2004 CrysAlis171 .NET) for 52Py180K; Kuma KM-4 Software (Kuma Diffraction, 1995) for (6); CrysAlis RED, Oxford Diffraction (2004b) for 70.5MeOH. For all compounds, program(s) used to solve structure: SHELXS86 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997). Molecular graphics: Simens Analytical X-Ray Instruments (1989) for 52Py120K, 52Py180K; Simens Analytical X-Ray Instruments (1989) Mercury (Bruno at al. 2002) for (6), 70.5MeOH. For all compounds, software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures

(52Py120K) bis(23-carboxy-24-nor-5beta-cholan-3alpha-yl)terephtalate

Crystal data

C56H82O8·2(C5H5N)	F(000) = 1132
Mr = 1041.42	Dx = 1.192 Mg m^−3
Triclinic, P1	Melting point: 320 K
a = 12.8559 (6) Å	Mo Kα radiation, λ = 0.71073 Å
b = 13.5462 (7) Å	Cell parameters from 22008 reflections
c = 17.4215 (9) Å	θ = 3.4–25.1°
α = 75.390 (4)°	µ = 0.08 mm^−1
β = 83.254 (4)°	T = 120 K
γ = 82.771 (4)°	Plate, colourless
V = 2900.9 (3) Å^3	0.40 × 0.40 × 0.20 mm
Z = 2

Data collection

Kuma KM4CCD κ-geometry diffractometer	6040 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.069
Graphite monochromator	θmax = 25.1°, θmin = 3.4°
ω scans	h = −14→15
22008 measured reflections	k = −16→16
10239 independent reflections	l = −20→19

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.078	Riding
wR(F^2) = 0.146	w = 1/[σ^2(Fo^2) + (0.042P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.009
10239 reflections	Δρmax = 0.21 e Å^−3
1381 parameters	Δρmin = −0.19 e Å^−3
153 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0 (10)

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. 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 > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
C1	0.7548 (6)	0.6269 (6)	0.5199 (5)	0.039 (2)
H1A	0.7540	0.6933	0.4837	0.047*
H1B	0.8035	0.6243	0.5583	0.047*
C2	0.7923 (6)	0.5486 (6)	0.4743 (5)	0.038 (2)
H2A	0.8018	0.4827	0.5108	0.046*
H2B	0.8594	0.5641	0.4463	0.046*
C3	0.7178 (6)	0.5443 (6)	0.4154 (5)	0.0334 (19)
H3	0.7150	0.6084	0.3761	0.040*
C4	0.6103 (5)	0.5282 (6)	0.4527 (4)	0.0319 (19)
H4A	0.6101	0.4605	0.4870	0.038*
H4B	0.5647	0.5330	0.4118	0.038*
C5	0.5662 (5)	0.6095 (6)	0.5018 (5)	0.0317 (19)
H5A	0.5621	0.6752	0.4645	0.038*
C6	0.4537 (5)	0.5922 (5)	0.5391 (4)	0.0367 (19)
H6A	0.4120	0.5826	0.4998	0.044*
H6B	0.4231	0.6526	0.5559	0.044*
C7	0.4509 (5)	0.5000 (6)	0.6102 (5)	0.044 (2)
H7A	0.4675	0.4385	0.5916	0.053*
H7B	0.3808	0.4990	0.6362	0.053*
C8	0.5276 (6)	0.5009 (6)	0.6729 (5)	0.034 (2)
H8	0.5044	0.5583	0.6958	0.041*
C9	0.6379 (5)	0.5148 (6)	0.6328 (5)	0.034 (2)
H9	0.6554	0.4596	0.6067	0.041*
C10	0.6428 (6)	0.6142 (6)	0.5626 (5)	0.039 (2)
C11	0.7218 (6)	0.5006 (6)	0.6907 (4)	0.037 (2)
H11A	0.7152	0.5595	0.7128	0.045*
H11B	0.7900	0.4966	0.6620	0.045*
C12	0.7146 (6)	0.4036 (6)	0.7591 (5)	0.044 (2)
H12A	0.7642	0.4028	0.7964	0.053*
H12B	0.7335	0.3443	0.7379	0.053*
C13	0.6053 (6)	0.3976 (6)	0.8020 (4)	0.0318 (19)
C14	0.5285 (5)	0.4054 (5)	0.7377 (4)	0.0276 (18)
H14	0.5527	0.3501	0.7127	0.033*
C15	0.4274 (6)	0.3750 (6)	0.7880 (5)	0.051 (2)
H15A	0.3850	0.3468	0.7586	0.061*
H15B	0.3876	0.4334	0.8026	0.061*
C16	0.4599 (5)	0.2942 (6)	0.8626 (4)	0.044 (2)
H16A	0.4419	0.2279	0.8615	0.053*
H16B	0.4254	0.3121	0.9099	0.053*
C17	0.5804 (5)	0.2940 (5)	0.8609 (4)	0.0346 (19)
H17	0.6112	0.2409	0.8353	0.041*
C18	0.5792 (8)	0.4809 (6)	0.8482 (5)	0.061 (3)
H18A	0.6287	0.4704	0.8890	0.073*
H18B	0.5073	0.4773	0.8739	0.073*
H18C	0.5849	0.5484	0.8116	0.073*
C19	0.6079 (7)	0.7101 (6)	0.5952 (5)	0.053 (2)
H19A	0.6583	0.7161	0.6315	0.063*
H19B	0.5379	0.7040	0.6240	0.063*
H19C	0.6053	0.7713	0.5509	0.063*
C20	0.6210 (5)	0.2634 (6)	0.9447 (4)	0.0291 (18)
H20	0.5893	0.3125	0.9740	0.035*
C21	0.7404 (6)	0.2607 (7)	0.9419 (5)	0.058 (3)
H21A	0.7633	0.2282	0.9950	0.070*
H21B	0.7607	0.3308	0.9250	0.070*
H21C	0.7739	0.2212	0.9040	0.070*
C22	0.5894 (6)	0.1592 (5)	0.9872 (4)	0.0357 (19)
H22A	0.6219	0.1113	0.9571	0.043*
H22B	0.5146	0.1603	0.9873	0.043*
C23	0.6169 (6)	0.1205 (6)	1.0734 (4)	0.038 (2)
H23A	0.5978	0.1728	1.1022	0.046*
H23B	0.6914	0.1015	1.0741	0.046*
C24	0.5588 (6)	0.0291 (6)	1.1107 (5)	0.037 (2)
O1	0.5924 (4)	−0.0577 (4)	1.1037 (3)	0.0509 (15)
O2	0.4661 (4)	0.0519 (4)	1.1481 (3)	0.0498 (16)
H2O	0.4106	−0.0160	1.1718	0.060*
C31	1.1772 (5)	0.0204 (6)	−0.0004 (4)	0.0295 (19)
H31A	1.1972	−0.0412	0.0385	0.035*
H31B	1.2404	0.0505	−0.0247	0.035*
C32	1.1117 (5)	0.0945 (6)	0.0423 (5)	0.039 (2)
H32A	1.0986	0.1602	0.0061	0.047*
H32B	1.1490	0.1034	0.0843	0.047*
C33	1.0087 (5)	0.0520 (6)	0.0773 (4)	0.034 (2)
H33	1.0230	−0.0102	0.1172	0.040*
C34	0.9489 (5)	0.0284 (6)	0.0163 (4)	0.0324 (19)
H34A	0.9290	0.0906	−0.0218	0.039*
H34B	0.8860	−0.0013	0.0419	0.039*
C35	1.0169 (6)	−0.0464 (6)	−0.0260 (5)	0.033 (2)
H35	1.0327	−0.1081	0.0140	0.040*
C36	0.9543 (6)	−0.0746 (6)	−0.0853 (4)	0.042 (2)
H36A	0.8881	−0.0962	−0.0593	0.050*
H36B	0.9927	−0.1309	−0.1039	0.050*
C37	0.9332 (6)	0.0188 (6)	−0.1580 (5)	0.050 (2)
H37A	0.8886	0.0725	−0.1401	0.059*
H37B	0.8976	−0.0020	−0.1959	0.059*
C38	1.0374 (5)	0.0593 (6)	−0.1972 (4)	0.0295 (19)
H38	1.0779	0.0074	−0.2199	0.035*
C39	1.1032 (5)	0.0838 (6)	−0.1378 (4)	0.0265 (18)
H39	1.0609	0.1357	−0.1163	0.032*
C40	1.1224 (6)	−0.0081 (6)	−0.0649 (4)	0.031 (2)
C41	1.2011 (5)	0.1327 (6)	−0.1811 (4)	0.0311 (19)
H41A	1.2473	0.0815	−0.2008	0.037*
H41B	1.2371	0.1538	−0.1436	0.037*
C42	1.1791 (5)	0.2247 (6)	−0.2496 (5)	0.036 (2)
H42A	1.2447	0.2483	−0.2755	0.043*
H42B	1.1403	0.2793	−0.2291	0.043*
C43	1.1169 (5)	0.2000 (5)	−0.3113 (4)	0.0246 (17)
C44	1.0169 (6)	0.1562 (6)	−0.2648 (5)	0.0341 (19)
H44	0.9830	0.2076	−0.2385	0.041*
C45	0.9447 (6)	0.1534 (7)	−0.3273 (4)	0.050 (2)
H45A	0.8721	0.1577	−0.3067	0.060*
H45B	0.9612	0.0922	−0.3463	0.060*
C46	0.9681 (6)	0.2491 (6)	−0.3945 (5)	0.048 (2)
H46A	0.9088	0.3002	−0.3978	0.058*
H46B	0.9830	0.2316	−0.4451	0.058*
C47	1.0654 (5)	0.2902 (5)	−0.3725 (4)	0.0280 (17)
H47	1.0399	0.3435	−0.3457	0.034*
C48	1.1811 (6)	0.1233 (6)	−0.3539 (4)	0.044 (2)
H48A	1.2477	0.1501	−0.3784	0.053*
H48B	1.1412	0.1129	−0.3953	0.053*
H48C	1.1957	0.0578	−0.3153	0.053*
C49	1.1929 (6)	−0.0959 (6)	−0.0914 (5)	0.044 (2)
H49A	1.1958	−0.1568	−0.0468	0.052*
H49B	1.2640	−0.0752	−0.1082	0.052*
H49C	1.1639	−0.1117	−0.1360	0.052*
C50	1.1343 (5)	0.3409 (6)	−0.4493 (4)	0.0270 (18)
H50	1.1555	0.2899	−0.4791	0.032*
C51	1.2332 (5)	0.3794 (5)	−0.4325 (4)	0.0317 (17)
H51A	1.2661	0.4197	−0.4822	0.038*
H51B	1.2825	0.3209	−0.4100	0.038*
H51C	1.2147	0.4225	−0.3944	0.038*
C52	1.0669 (5)	0.4294 (5)	−0.5006 (4)	0.0349 (19)
H52A	1.0515	0.4834	−0.4731	0.042*
H52B	1.0012	0.4063	−0.5061	0.042*
C53	1.1214 (6)	0.4731 (6)	−0.5857 (4)	0.038 (2)
H53A	1.0679	0.4936	−0.6223	0.046*
H53B	1.1681	0.4194	−0.6019	0.046*
C54	1.1820 (6)	0.5641 (6)	−0.5937 (4)	0.0316 (19)
O3	1.1571 (4)	0.6297 (4)	−0.5585 (3)	0.0548 (16)
O4	1.2666 (4)	0.5595 (4)	−0.6451 (3)	0.0467 (16)
H4O	1.3224	0.6252	−0.6512	0.056*
O5	0.7617 (4)	0.4647 (4)	0.3765 (3)	0.0470 (16)
O6	0.7168 (4)	0.5508 (4)	0.2575 (3)	0.0487 (16)
C1L	0.7567 (6)	0.4758 (6)	0.2995 (5)	0.0279 (18)
C2L	0.8123 (5)	0.3864 (5)	0.2712 (5)	0.0292 (19)
C3L	0.7952 (5)	0.3765 (5)	0.1958 (5)	0.0302 (19)
H3L	0.7514	0.4285	0.1624	0.036*
C4L	0.8409 (5)	0.2929 (6)	0.1702 (4)	0.0309 (19)
H4L	0.8291	0.2868	0.1182	0.037*
C5L	0.9038 (6)	0.2159 (6)	0.2161 (5)	0.0289 (19)
C6L	0.9219 (5)	0.2265 (6)	0.2911 (4)	0.0318 (19)
H6L	0.9673	0.1752	0.3236	0.038*
C7L	0.8749 (5)	0.3104 (6)	0.3192 (5)	0.036 (2)
H7L	0.8858	0.3162	0.3714	0.044*
C8L	0.9616 (6)	0.1262 (6)	0.1911 (5)	0.035 (2)
O7	0.9443 (4)	0.1273 (4)	0.1156 (3)	0.0395 (14)
O8	1.0160 (4)	0.0615 (4)	0.2302 (3)	0.0382 (14)
C1'	0.7230 (5)	0.1603 (6)	−0.4729 (5)	0.034 (2)
H1'A	0.7147	0.2248	−0.5113	0.041*
H1'B	0.7595	0.1701	−0.4308	0.041*
C2'	0.7908 (6)	0.0824 (6)	−0.5124 (5)	0.037 (2)
H2'A	0.8021	0.0180	−0.4742	0.045*
H2'B	0.8581	0.1063	−0.5330	0.045*
C3'	0.7320 (5)	0.0686 (6)	−0.5799 (5)	0.0312 (19)
H3'	0.7240	0.1317	−0.6199	0.037*
C4'	0.6232 (5)	0.0315 (5)	−0.5459 (4)	0.0261 (18)
H4'A	0.6332	−0.0340	−0.5089	0.031*
H4'B	0.5863	0.0229	−0.5882	0.031*
C5'	0.5578 (5)	0.1065 (6)	−0.5036 (4)	0.0268 (18)
H5'	0.5470	0.1703	−0.5425	0.032*
C6'	0.4488 (5)	0.0710 (5)	−0.4733 (4)	0.037 (2)
H6'A	0.4189	0.0542	−0.5158	0.044*
H6'B	0.4036	0.1261	−0.4580	0.044*
C7'	0.4515 (5)	−0.0216 (5)	−0.4024 (4)	0.0297 (17)
H7'A	0.4871	−0.0801	−0.4195	0.036*
H7'B	0.3808	−0.0363	−0.3828	0.036*
C8'	0.5080 (5)	−0.0039 (6)	−0.3364 (4)	0.0283 (18)
H8'	0.4667	0.0487	−0.3150	0.034*
C9'	0.6205 (5)	0.0330 (6)	−0.3687 (4)	0.0302 (19)
H9'	0.6599	−0.0213	−0.3893	0.036*
C10'	0.6133 (5)	0.1284 (6)	−0.4365 (4)	0.0265 (18)
C11'	0.6760 (6)	0.0428 (7)	−0.2960 (5)	0.041 (2)
H11C	0.6395	0.0979	−0.2750	0.049*
H11D	0.7461	0.0604	−0.3149	0.049*
C12'	0.6834 (6)	−0.0535 (6)	−0.2294 (5)	0.043 (2)
H12C	0.7170	−0.0404	−0.1871	0.051*
H12D	0.7262	−0.1072	−0.2484	0.051*
C13'	0.5751 (5)	−0.0900 (6)	−0.1975 (5)	0.033 (2)
C14'	0.5243 (5)	−0.1004 (6)	−0.2675 (5)	0.0304 (19)
H14'	0.5718	−0.1479	−0.2904	0.036*
C15'	0.4266 (5)	−0.1561 (5)	−0.2338 (4)	0.0310 (17)
H15C	0.4090	−0.1945	−0.2690	0.037*
H15D	0.3673	−0.1088	−0.2242	0.037*
C16'	0.4612 (5)	−0.2282 (5)	−0.1548 (4)	0.0326 (18)
H16C	0.4648	−0.2986	−0.1571	0.039*
H16D	0.4119	−0.2178	−0.1109	0.039*
C17'	0.5740 (5)	−0.2001 (5)	−0.1445 (4)	0.0292 (17)
H17'	0.6248	−0.2429	−0.1698	0.035*
C18'	0.5093 (6)	−0.0135 (6)	−0.1545 (5)	0.043 (2)
H18D	0.5033	0.0547	−0.1910	0.052*
H18E	0.5439	−0.0106	−0.1080	0.052*
H18F	0.4389	−0.0359	−0.1372	0.052*
C19'	0.5543 (6)	0.2225 (6)	−0.4110 (5)	0.048 (2)
H19D	0.5971	0.2455	−0.3771	0.057*
H19E	0.4872	0.2041	−0.3812	0.057*
H19F	0.5411	0.2778	−0.4584	0.057*
C20'	0.5950 (6)	−0.2236 (6)	−0.0570 (5)	0.041 (2)
H20'	0.5412	−0.1847	−0.0306	0.050*
C21'	0.6995 (6)	−0.1945 (6)	−0.0442 (5)	0.045 (2)
H21D	0.7559	−0.2288	−0.0742	0.054*
H21E	0.7102	−0.2158	0.0126	0.054*
H21F	0.7007	−0.1201	−0.0629	0.054*
C22'	0.5852 (6)	−0.3374 (6)	−0.0169 (5)	0.041 (2)
H22C	0.6355	−0.3779	−0.0446	0.049*
H22D	0.5163	−0.3528	−0.0232	0.049*
C23'	0.6046 (6)	−0.3712 (7)	0.0717 (5)	0.047 (2)
H23C	0.5732	−0.3190	0.0980	0.056*
H23D	0.6784	−0.3827	0.0788	0.056*
C24'	0.5513 (7)	−0.4671 (8)	0.1042 (5)	0.049 (3)
O1'	0.5867 (4)	−0.5525 (5)	0.0939 (3)	0.0502 (16)
O2'	0.4586 (4)	−0.4522 (4)	0.1426 (4)	0.0525 (17)
H2'O	0.4148	−0.5225	0.1453	0.063*
C31'	1.1654 (6)	−0.4774 (6)	−1.0036 (5)	0.039 (2)
H31C	1.1800	−0.5418	−0.9661	0.047*
H31D	1.2312	−0.4568	−1.0312	0.047*
C32'	1.1180 (6)	−0.3981 (6)	−0.9575 (4)	0.037 (2)
H32C	1.1056	−0.3324	−0.9939	0.045*
H32D	1.1655	−0.3920	−0.9207	0.045*
C33'	1.0138 (6)	−0.4318 (6)	−0.9124 (5)	0.037 (2)
H33'	1.0249	−0.4948	−0.8727	0.045*
C34'	0.9407 (6)	−0.4406 (6)	−0.9703 (5)	0.040 (2)
H34C	0.9273	−0.3752	−1.0068	0.047*
H34D	0.8749	−0.4607	−0.9424	0.047*
C35'	0.9892 (6)	−0.5200 (6)	−1.0160 (5)	0.038 (2)
H35'	1.0012	−0.5844	−0.9781	0.046*
C36'	0.9099 (7)	−0.5332 (6)	−1.0730 (5)	0.058 (3)
H36C	0.8436	−0.5473	−1.0430	0.069*
H36D	0.9358	−0.5910	−1.0947	0.069*
C37'	0.8932 (6)	−0.4382 (7)	−1.1411 (5)	0.058 (3)
H37C	0.8632	−0.3811	−1.1197	0.070*
H37D	0.8447	−0.4498	−1.1750	0.070*
C38'	0.9980 (6)	−0.4123 (6)	−1.1902 (5)	0.038 (2)
H38'	1.0252	−0.4683	−1.2137	0.045*
C39'	1.0792 (5)	−0.3992 (5)	−1.1328 (4)	0.0243 (17)
H39'	1.0496	−0.3434	−1.1097	0.029*
C40'	1.0963 (6)	−0.4941 (6)	−1.0653 (4)	0.0274 (18)
C41'	1.1839 (6)	−0.3654 (6)	−1.1829 (5)	0.040 (2)
H41C	1.2190	−0.4217	−1.2032	0.048*
H41D	1.2295	−0.3492	−1.1489	0.048*
C42'	1.1641 (5)	−0.2716 (6)	−1.2548 (4)	0.0303 (18)
H42C	1.2302	−0.2563	−1.2846	0.036*
H42D	1.1358	−0.2134	−1.2343	0.036*
C43'	1.0893 (5)	−0.2887 (6)	−1.3100 (4)	0.0252 (18)
C44'	0.9863 (5)	−0.3157 (6)	−1.2549 (4)	0.036 (2)
H44'	0.9651	−0.2602	−1.2295	0.043*
C45'	0.9065 (6)	−0.3105 (7)	−1.3148 (5)	0.060 (3)
H45C	0.8364	−0.2959	−1.2920	0.072*
H45D	0.9108	−0.3739	−1.3307	0.072*
C46'	0.9367 (6)	−0.2223 (7)	−1.3856 (4)	0.052 (2)
H46C	0.8842	−0.1647	−1.3890	0.062*
H46D	0.9423	−0.2442	−1.4343	0.062*
C47'	1.0451 (5)	−0.1918 (5)	−1.3715 (4)	0.0299 (17)
H47'	1.0306	−0.1369	−1.3448	0.036*
C48'	1.1356 (6)	−0.3748 (6)	−1.3500 (5)	0.041 (2)
H48D	1.2040	−0.3584	−1.3786	0.050*
H48E	1.0877	−0.3819	−1.3876	0.050*
H48F	1.1449	−0.4393	−1.3094	0.050*
C49'	1.1502 (8)	−0.5859 (6)	−1.0917 (5)	0.062 (3)
H49D	1.2208	−0.5713	−1.1168	0.074*
H49E	1.1093	−0.6022	−1.1301	0.074*
H49F	1.1561	−0.6445	−1.0454	0.074*
C50'	1.1099 (5)	−0.1528 (6)	−1.4503 (4)	0.0303 (19)
H50'	1.1210	−0.2071	−1.4776	0.036*
C51'	1.2176 (5)	−0.1279 (5)	−1.4373 (4)	0.0333 (18)
H51D	1.2572	−0.1041	−1.4889	0.040*
H51E	1.2560	−0.1896	−1.4066	0.040*
H51F	1.2090	−0.0741	−1.4079	0.040*
C52'	1.0516 (5)	−0.0633 (5)	−1.5027 (4)	0.0324 (18)
H52C	1.0407	−0.0071	−1.4775	0.039*
H52D	0.9836	−0.0823	−1.5074	0.039*
C53'	1.1048 (5)	−0.0263 (5)	−1.5864 (4)	0.0318 (19)
H53C	1.0516	−0.0044	−1.6232	0.038*
H53D	1.1480	−0.0832	−1.6007	0.038*
C54'	1.1709 (6)	0.0579 (6)	−1.5952 (5)	0.041 (2)
O3'	1.1506 (4)	0.1304 (4)	−1.5641 (3)	0.0500 (15)
O4'	1.2585 (4)	0.0543 (4)	−1.6444 (3)	0.0382 (14)
H4'O	1.3019	0.1377	−1.6589	0.046*
O5'	0.7945 (4)	−0.0103 (4)	−0.6132 (3)	0.0339 (13)
O6'	0.7153 (4)	0.0549 (4)	−0.7284 (3)	0.0431 (15)
C1L'	0.7733 (5)	−0.0114 (6)	−0.6877 (5)	0.0313 (19)
C2L'	0.8260 (5)	−0.1037 (6)	−0.7146 (5)	0.032 (2)
C3L'	0.8084 (6)	−0.1108 (6)	−0.7885 (5)	0.036 (2)
H3L'	0.7648	−0.0581	−0.8214	0.044*
C4L'	0.8547 (6)	−0.1955 (6)	−0.8169 (5)	0.0328 (19)
H4L'	0.8430	−0.2002	−0.8692	0.039*
C5L'	0.9173 (6)	−0.2720 (6)	−0.7693 (5)	0.0306 (19)
C6L'	0.9315 (6)	−0.2630 (6)	−0.6940 (4)	0.036 (2)
H6L'	0.9742	−0.3162	−0.6606	0.043*
C7L'	0.8871 (6)	−0.1795 (6)	−0.6647 (5)	0.034 (2)
H7L'	0.8981	−0.1750	−0.6122	0.041*
C8L'	0.9643 (6)	−0.3634 (7)	−0.7971 (6)	0.040 (2)
O7'	0.9646 (5)	−0.3474 (4)	−0.8762 (4)	0.0567 (18)
O8'	1.0044 (5)	−0.4401 (5)	−0.7550 (4)	0.0586 (18)
N1S	0.3380 (4)	−0.0907 (5)	1.1720 (4)	0.0329 (16)
C1S	0.3615 (7)	−0.1692 (7)	1.1371 (5)	0.050 (2)
H1S	0.4273	−0.1737	1.1052	0.060*
C2S	0.2966 (7)	−0.2425 (7)	1.1435 (6)	0.060 (3)
H2S	0.3176	−0.2991	1.1194	0.072*
C3S	0.2004 (6)	−0.2365 (6)	1.1884 (5)	0.047 (2)
H3S	0.1529	−0.2880	1.1952	0.056*
C4S	0.1741 (6)	−0.1540 (6)	1.2226 (5)	0.038 (2)
H4S	0.1069	−0.1457	1.2520	0.046*
C5S	0.2442 (6)	−0.0810 (6)	1.2126 (4)	0.035 (2)
H5S	0.2255	−0.0243	1.2369	0.042*
N2S	1.3949 (5)	0.7043 (5)	−0.6634 (4)	0.0320 (16)
C6S	1.3765 (6)	0.7827 (7)	−0.6287 (5)	0.041 (2)
H6S	1.3132	0.7886	−0.5942	0.049*
C7S	1.4432 (6)	0.8556 (6)	−0.6389 (5)	0.045 (2)
H7S	1.4263	0.9120	−0.6140	0.053*
C8S	1.5350 (6)	0.8496 (6)	−0.6878 (5)	0.039 (2)
H8S	1.5840	0.9001	−0.6962	0.047*
C9S	1.5551 (6)	0.7680 (6)	−0.7237 (4)	0.0332 (19)
H9S	1.6180	0.7610	−0.7583	0.040*
C10S	1.4850 (6)	0.6963 (7)	−0.7086 (5)	0.039 (2)
H10S	1.5003	0.6391	−0.7327	0.047*
N3S	0.3331 (5)	−0.5966 (6)	0.1648 (4)	0.0462 (19)
C11S	0.3548 (7)	−0.6751 (7)	0.1325 (5)	0.047 (2)
H11S	0.4203	−0.6803	0.1004	0.057*
C12S	0.2873 (7)	−0.7505 (7)	0.1446 (5)	0.051 (2)
H12S	0.3049	−0.8060	0.1188	0.061*
C13S	0.1935 (7)	−0.7433 (8)	0.1917 (6)	0.062 (3)
H13S	0.1470	−0.7963	0.2021	0.074*
C14S	0.1687 (7)	−0.6606 (7)	0.2239 (6)	0.053 (3)
H14S	0.1032	−0.6529	0.2555	0.063*
C15S	0.2406 (7)	−0.5894 (6)	0.2106 (5)	0.043 (2)
H15S	0.2241	−0.5312	0.2335	0.051*
N4S	1.3885 (5)	0.1931 (5)	−1.6612 (4)	0.0361 (17)
C16S	1.3664 (6)	0.2743 (6)	−1.6283 (5)	0.040 (2)
H16S	1.3019	0.2775	−1.5946	0.048*
C17S	1.4298 (6)	0.3521 (6)	−1.6405 (5)	0.043 (2)
H17S	1.4112	0.4069	−1.6141	0.052*
C18S	1.5203 (6)	0.3477 (7)	−1.6886 (5)	0.044 (2)
H18S	1.5645	0.4025	−1.6991	0.053*
C19S	1.5486 (6)	0.2672 (7)	−1.7228 (5)	0.051 (3)
H19S	1.6134	0.2627	−1.7558	0.061*
C20S	1.4782 (6)	0.1930 (6)	−1.7088 (5)	0.039 (2)
H20S	1.4962	0.1364	−1.7333	0.047*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.035 (4)	0.036 (5)	0.041 (6)	−0.013 (4)	−0.007 (4)	0.004 (4)
C2	0.039 (5)	0.040 (5)	0.027 (5)	−0.011 (4)	0.004 (4)	0.007 (4)
C3	0.039 (4)	0.021 (4)	0.037 (5)	0.009 (3)	−0.010 (4)	−0.004 (4)
C4	0.037 (4)	0.038 (5)	0.023 (5)	0.011 (3)	−0.003 (3)	−0.020 (4)
C5	0.036 (4)	0.026 (4)	0.026 (5)	0.012 (3)	0.001 (4)	−0.002 (4)
C6	0.039 (4)	0.033 (4)	0.024 (5)	0.012 (3)	0.009 (3)	0.006 (4)
C7	0.023 (4)	0.061 (6)	0.049 (6)	−0.006 (4)	−0.001 (4)	−0.014 (5)
C8	0.040 (4)	0.024 (4)	0.039 (5)	−0.002 (3)	0.005 (4)	−0.012 (4)
C9	0.031 (4)	0.034 (5)	0.039 (5)	−0.008 (4)	−0.014 (4)	−0.004 (4)
C10	0.052 (5)	0.036 (5)	0.028 (5)	−0.005 (4)	0.003 (4)	−0.012 (4)
C11	0.051 (5)	0.033 (5)	0.026 (5)	−0.025 (4)	0.008 (4)	0.000 (4)
C12	0.042 (5)	0.047 (5)	0.045 (6)	−0.019 (4)	−0.008 (4)	−0.004 (4)
C13	0.047 (5)	0.028 (4)	0.026 (5)	−0.003 (4)	−0.017 (4)	−0.011 (4)
C14	0.032 (4)	0.016 (4)	0.033 (5)	0.001 (3)	−0.002 (3)	−0.005 (3)
C15	0.037 (4)	0.067 (6)	0.038 (5)	0.001 (4)	0.002 (4)	0.001 (5)
C16	0.046 (5)	0.046 (5)	0.033 (5)	−0.006 (4)	−0.009 (4)	0.008 (4)
C17	0.043 (4)	0.026 (4)	0.034 (5)	−0.008 (3)	0.012 (4)	−0.011 (4)
C18	0.131 (9)	0.024 (5)	0.027 (6)	−0.021 (5)	−0.001 (5)	−0.001 (4)
C19	0.085 (6)	0.043 (5)	0.038 (6)	−0.008 (5)	−0.009 (5)	−0.022 (5)
C20	0.035 (4)	0.033 (4)	0.018 (4)	−0.004 (3)	−0.009 (3)	0.000 (3)
C21	0.052 (5)	0.077 (7)	0.042 (6)	−0.024 (5)	−0.025 (4)	0.009 (5)
C22	0.043 (4)	0.042 (5)	0.018 (4)	−0.009 (4)	−0.009 (3)	0.006 (4)
C23	0.052 (5)	0.028 (4)	0.028 (5)	−0.008 (4)	0.007 (4)	0.002 (4)
C24	0.049 (5)	0.029 (5)	0.034 (5)	−0.005 (4)	−0.005 (4)	−0.007 (4)
O1	0.056 (3)	0.035 (3)	0.057 (4)	−0.001 (3)	−0.004 (3)	−0.005 (3)
O2	0.041 (3)	0.059 (4)	0.044 (4)	−0.002 (3)	0.007 (3)	−0.009 (3)
C31	0.028 (4)	0.034 (5)	0.025 (5)	−0.004 (3)	−0.005 (3)	−0.002 (4)
C32	0.041 (5)	0.047 (5)	0.040 (6)	0.005 (4)	−0.002 (4)	−0.033 (4)
C33	0.036 (4)	0.039 (5)	0.021 (5)	0.008 (4)	0.000 (4)	−0.004 (4)
C34	0.029 (4)	0.035 (4)	0.024 (4)	−0.004 (3)	0.001 (3)	0.009 (4)
C35	0.049 (5)	0.032 (5)	0.021 (5)	−0.011 (4)	0.001 (4)	−0.008 (4)
C36	0.042 (4)	0.050 (5)	0.037 (5)	−0.024 (4)	−0.002 (4)	−0.009 (4)
C37	0.051 (5)	0.067 (6)	0.036 (5)	−0.034 (4)	−0.004 (4)	−0.010 (5)
C38	0.031 (4)	0.034 (4)	0.022 (4)	−0.020 (3)	−0.001 (3)	0.005 (3)
C39	0.031 (4)	0.026 (4)	0.025 (4)	−0.003 (3)	0.005 (3)	−0.015 (3)
C40	0.033 (4)	0.035 (5)	0.028 (5)	−0.010 (4)	0.001 (4)	−0.010 (4)
C41	0.027 (4)	0.051 (5)	0.021 (4)	−0.008 (4)	0.002 (3)	−0.019 (4)
C42	0.025 (4)	0.035 (5)	0.049 (6)	−0.014 (4)	−0.002 (4)	−0.008 (4)
C43	0.022 (4)	0.027 (4)	0.028 (5)	−0.009 (3)	0.003 (3)	−0.013 (3)
C44	0.034 (4)	0.044 (5)	0.029 (5)	−0.009 (4)	0.002 (3)	−0.019 (4)
C45	0.048 (5)	0.078 (6)	0.020 (5)	−0.029 (5)	−0.007 (4)	0.011 (4)
C46	0.044 (5)	0.064 (6)	0.038 (5)	−0.017 (4)	−0.010 (4)	−0.007 (5)
C47	0.027 (4)	0.035 (4)	0.026 (4)	−0.001 (3)	−0.005 (3)	−0.013 (4)
C48	0.069 (6)	0.040 (5)	0.020 (5)	−0.011 (4)	0.011 (4)	−0.006 (4)
C49	0.049 (5)	0.051 (5)	0.032 (5)	−0.008 (4)	0.010 (4)	−0.016 (4)
C50	0.028 (4)	0.035 (4)	0.014 (4)	0.000 (3)	0.005 (3)	−0.004 (3)
C51	0.031 (4)	0.034 (4)	0.027 (5)	−0.007 (3)	0.005 (3)	−0.004 (4)
C52	0.028 (4)	0.040 (5)	0.038 (5)	0.001 (3)	−0.003 (3)	−0.016 (4)
C53	0.048 (4)	0.046 (5)	0.019 (4)	−0.007 (4)	−0.003 (3)	−0.003 (4)
C54	0.044 (4)	0.035 (4)	0.018 (4)	−0.004 (4)	−0.009 (3)	−0.008 (4)
O3	0.071 (4)	0.042 (4)	0.056 (4)	0.002 (3)	0.006 (3)	−0.030 (3)
O4	0.055 (4)	0.060 (4)	0.021 (3)	−0.011 (3)	0.017 (3)	−0.010 (3)
O5	0.080 (4)	0.024 (3)	0.025 (4)	0.021 (3)	0.005 (3)	0.000 (3)
O6	0.071 (4)	0.028 (3)	0.041 (4)	0.014 (3)	−0.010 (3)	−0.003 (3)
C1L	0.031 (4)	0.028 (4)	0.023 (5)	−0.002 (3)	0.008 (3)	−0.009 (4)
C2L	0.020 (4)	0.024 (4)	0.035 (5)	0.002 (3)	0.006 (3)	0.004 (4)
C3L	0.028 (4)	0.021 (4)	0.035 (5)	0.008 (3)	−0.001 (3)	−0.001 (4)
C4L	0.037 (4)	0.033 (5)	0.018 (5)	0.003 (4)	0.002 (3)	0.000 (4)
C5L	0.030 (4)	0.028 (4)	0.025 (4)	−0.005 (3)	0.005 (3)	−0.003 (4)
C6L	0.032 (4)	0.029 (4)	0.026 (5)	0.005 (3)	0.014 (3)	−0.005 (4)
C7L	0.025 (4)	0.044 (5)	0.036 (5)	0.006 (4)	0.004 (4)	−0.010 (4)
C8L	0.045 (5)	0.033 (4)	0.023 (5)	−0.005 (4)	0.011 (4)	−0.006 (4)
O7	0.049 (3)	0.035 (3)	0.025 (3)	0.015 (3)	0.006 (3)	−0.004 (3)
O8	0.056 (4)	0.030 (3)	0.023 (3)	0.015 (3)	−0.010 (3)	−0.004 (3)
C1'	0.025 (4)	0.048 (5)	0.027 (5)	0.000 (4)	0.004 (3)	−0.011 (4)
C2'	0.032 (4)	0.042 (5)	0.034 (5)	−0.006 (4)	−0.007 (4)	−0.002 (4)
C3'	0.025 (4)	0.025 (4)	0.039 (5)	0.002 (3)	0.014 (3)	−0.008 (4)
C4'	0.025 (4)	0.021 (4)	0.026 (4)	−0.008 (3)	−0.005 (3)	0.008 (3)
C5'	0.033 (4)	0.026 (4)	0.024 (5)	−0.001 (3)	−0.002 (3)	−0.012 (4)
C6'	0.018 (4)	0.049 (5)	0.048 (5)	−0.004 (3)	0.000 (3)	−0.021 (4)
C7'	0.028 (4)	0.027 (4)	0.028 (5)	−0.010 (3)	0.000 (3)	0.006 (3)
C8'	0.030 (4)	0.023 (4)	0.033 (5)	−0.009 (3)	0.002 (3)	−0.008 (4)
C9'	0.023 (4)	0.051 (5)	0.021 (5)	−0.015 (4)	−0.001 (3)	−0.011 (4)
C10'	0.030 (4)	0.027 (4)	0.022 (5)	−0.003 (3)	0.001 (3)	−0.005 (4)
C11'	0.032 (4)	0.064 (6)	0.032 (5)	−0.018 (4)	0.003 (4)	−0.019 (5)
C12'	0.042 (5)	0.050 (5)	0.040 (5)	−0.018 (4)	−0.028 (4)	0.001 (4)
C13'	0.024 (4)	0.042 (5)	0.034 (5)	−0.012 (3)	0.002 (3)	−0.011 (4)
C14'	0.025 (4)	0.038 (5)	0.033 (5)	−0.006 (3)	0.004 (3)	−0.019 (4)
C15'	0.033 (4)	0.036 (4)	0.030 (5)	−0.009 (3)	−0.006 (3)	−0.014 (4)
C16'	0.029 (4)	0.033 (4)	0.036 (5)	−0.005 (3)	0.000 (3)	−0.011 (4)
C17'	0.020 (3)	0.045 (4)	0.030 (4)	−0.003 (3)	−0.005 (3)	−0.021 (4)
C18'	0.054 (5)	0.044 (5)	0.035 (5)	−0.011 (4)	0.005 (4)	−0.020 (4)
C19'	0.068 (6)	0.031 (5)	0.043 (6)	−0.010 (4)	0.001 (4)	−0.007 (4)
C20'	0.036 (5)	0.041 (5)	0.053 (6)	0.000 (4)	−0.013 (4)	−0.019 (5)
C21'	0.053 (5)	0.045 (5)	0.038 (5)	−0.002 (4)	−0.012 (4)	−0.009 (4)
C22'	0.037 (4)	0.049 (5)	0.040 (5)	−0.001 (4)	−0.004 (4)	−0.018 (4)
C23'	0.036 (5)	0.050 (6)	0.054 (6)	0.004 (4)	0.005 (4)	−0.021 (5)
C24'	0.042 (5)	0.071 (7)	0.025 (5)	−0.004 (5)	−0.001 (4)	0.006 (5)
O1'	0.044 (3)	0.049 (4)	0.053 (4)	0.000 (3)	−0.003 (3)	−0.005 (3)
O2'	0.048 (4)	0.024 (3)	0.082 (5)	−0.006 (3)	0.013 (3)	−0.013 (3)
C31'	0.040 (5)	0.041 (5)	0.035 (5)	0.004 (4)	0.002 (4)	−0.015 (4)
C32'	0.058 (5)	0.028 (4)	0.022 (5)	−0.016 (4)	−0.009 (4)	0.008 (4)
C33'	0.055 (5)	0.030 (5)	0.028 (5)	0.007 (4)	0.001 (4)	−0.018 (4)
C34'	0.033 (4)	0.047 (5)	0.030 (5)	−0.005 (4)	0.010 (4)	0.000 (4)
C35'	0.057 (5)	0.038 (5)	0.023 (5)	−0.021 (4)	0.001 (4)	−0.009 (4)
C36'	0.076 (6)	0.057 (6)	0.038 (6)	−0.042 (5)	−0.007 (5)	0.014 (5)
C37'	0.060 (6)	0.084 (7)	0.032 (5)	−0.048 (5)	−0.003 (4)	0.001 (5)
C38'	0.043 (5)	0.039 (5)	0.038 (5)	−0.013 (4)	−0.011 (4)	−0.014 (4)
C39'	0.034 (4)	0.024 (4)	0.016 (4)	−0.007 (3)	0.006 (3)	−0.008 (3)
C40'	0.042 (4)	0.027 (4)	0.015 (4)	−0.005 (3)	−0.001 (3)	−0.009 (3)
C41'	0.040 (5)	0.042 (5)	0.033 (5)	−0.005 (4)	−0.010 (4)	0.005 (4)
C42'	0.030 (4)	0.040 (5)	0.017 (4)	−0.006 (3)	−0.001 (3)	0.002 (4)
C43'	0.020 (3)	0.042 (4)	0.019 (4)	−0.004 (3)	0.000 (3)	−0.018 (3)
C44'	0.033 (4)	0.043 (5)	0.032 (5)	−0.015 (4)	0.004 (4)	−0.006 (4)
C45'	0.044 (5)	0.092 (7)	0.043 (6)	−0.038 (5)	−0.020 (4)	0.009 (5)
C46'	0.043 (5)	0.081 (6)	0.024 (5)	−0.036 (4)	−0.014 (4)	0.020 (4)
C47'	0.031 (4)	0.035 (4)	0.028 (5)	0.000 (3)	−0.009 (3)	−0.014 (4)
C48'	0.058 (5)	0.039 (5)	0.030 (5)	−0.004 (4)	−0.005 (4)	−0.015 (4)
C49'	0.128 (9)	0.022 (5)	0.024 (5)	0.003 (5)	0.008 (5)	0.002 (4)
C50'	0.038 (4)	0.023 (4)	0.032 (5)	−0.010 (4)	0.006 (4)	−0.013 (4)
C51'	0.024 (4)	0.036 (4)	0.038 (5)	0.001 (3)	0.000 (3)	−0.009 (4)
C52'	0.037 (4)	0.030 (4)	0.025 (5)	−0.004 (3)	−0.016 (3)	0.007 (3)
C53'	0.029 (4)	0.029 (4)	0.034 (5)	−0.002 (3)	−0.004 (4)	−0.004 (4)
C54'	0.034 (5)	0.041 (5)	0.036 (6)	0.017 (4)	0.001 (4)	−0.001 (4)
O3'	0.062 (4)	0.038 (3)	0.051 (4)	−0.013 (3)	0.017 (3)	−0.018 (3)
O4'	0.030 (3)	0.026 (3)	0.058 (4)	0.003 (2)	0.000 (3)	−0.015 (3)
O5'	0.032 (3)	0.046 (3)	0.027 (3)	0.005 (2)	−0.004 (2)	−0.018 (3)
O6'	0.045 (3)	0.042 (4)	0.043 (4)	0.009 (3)	−0.005 (3)	−0.017 (3)
C1L'	0.018 (4)	0.038 (5)	0.037 (6)	0.001 (3)	0.004 (4)	−0.012 (4)
C2L'	0.029 (4)	0.033 (5)	0.028 (5)	0.004 (3)	0.007 (4)	−0.002 (4)
C3L'	0.042 (5)	0.037 (5)	0.025 (5)	−0.001 (4)	−0.012 (4)	0.004 (4)
C4L'	0.040 (4)	0.036 (4)	0.021 (4)	0.001 (4)	0.007 (3)	−0.011 (4)
C5L'	0.040 (4)	0.026 (4)	0.026 (5)	−0.003 (3)	0.013 (3)	−0.013 (4)
C6L'	0.043 (5)	0.040 (5)	0.020 (5)	0.007 (4)	−0.002 (4)	−0.003 (4)
C7L'	0.036 (4)	0.039 (5)	0.028 (5)	−0.010 (4)	0.007 (4)	−0.011 (4)
C8L'	0.030 (5)	0.043 (6)	0.039 (6)	−0.003 (4)	0.004 (4)	−0.003 (5)
O7'	0.085 (4)	0.046 (4)	0.032 (4)	0.016 (3)	0.014 (3)	−0.016 (3)
O8'	0.088 (5)	0.052 (4)	0.039 (4)	0.016 (4)	−0.014 (4)	−0.025 (4)
N1S	0.034 (4)	0.037 (4)	0.029 (4)	−0.001 (3)	0.001 (3)	−0.013 (3)
C1S	0.043 (5)	0.076 (7)	0.040 (6)	0.009 (5)	−0.011 (4)	−0.030 (5)
C2S	0.047 (6)	0.054 (6)	0.090 (8)	0.010 (5)	−0.020 (5)	−0.041 (6)
C3S	0.043 (5)	0.030 (5)	0.061 (7)	0.000 (4)	−0.016 (5)	0.005 (5)
C4S	0.044 (5)	0.032 (5)	0.046 (6)	−0.002 (4)	−0.020 (4)	−0.016 (4)
C5S	0.040 (4)	0.044 (5)	0.017 (4)	0.005 (4)	0.004 (3)	−0.005 (4)
N2S	0.034 (4)	0.023 (4)	0.033 (4)	−0.004 (3)	−0.002 (3)	0.005 (3)
C6S	0.034 (5)	0.062 (6)	0.029 (5)	0.018 (4)	−0.009 (4)	−0.024 (5)
C7S	0.051 (5)	0.037 (5)	0.054 (6)	−0.002 (4)	−0.021 (5)	−0.020 (5)
C8S	0.034 (4)	0.032 (4)	0.045 (5)	−0.015 (4)	−0.002 (4)	0.009 (4)
C9S	0.038 (5)	0.034 (5)	0.024 (5)	0.006 (4)	0.002 (4)	−0.006 (4)
C10S	0.041 (5)	0.057 (6)	0.018 (5)	−0.002 (4)	0.007 (4)	−0.010 (4)
N3S	0.042 (4)	0.061 (5)	0.037 (5)	0.001 (4)	−0.014 (4)	−0.013 (4)
C11S	0.054 (6)	0.050 (6)	0.033 (6)	−0.006 (5)	−0.010 (4)	0.003 (5)
C12S	0.054 (6)	0.055 (6)	0.045 (6)	0.010 (5)	−0.010 (5)	−0.023 (5)
C13S	0.035 (5)	0.076 (7)	0.088 (8)	0.006 (5)	−0.014 (5)	−0.045 (6)
C14S	0.043 (5)	0.050 (6)	0.064 (7)	−0.008 (5)	0.001 (5)	−0.011 (5)
C15S	0.055 (6)	0.028 (5)	0.044 (6)	0.009 (4)	−0.008 (5)	−0.012 (4)
N4S	0.030 (4)	0.047 (5)	0.025 (4)	−0.002 (3)	−0.001 (3)	0.001 (3)
C16S	0.029 (4)	0.030 (5)	0.049 (6)	0.000 (4)	0.009 (4)	0.007 (4)
C17S	0.052 (5)	0.032 (5)	0.038 (6)	0.005 (4)	−0.006 (4)	0.002 (4)
C18S	0.038 (5)	0.040 (5)	0.056 (7)	−0.005 (4)	−0.005 (4)	−0.012 (5)
C19S	0.033 (5)	0.064 (7)	0.040 (6)	0.003 (5)	0.014 (4)	0.005 (5)
C20S	0.043 (5)	0.036 (5)	0.043 (6)	−0.010 (4)	−0.016 (4)	−0.011 (4)

Geometric parameters (Å, º)

C1—C2	1.481 (10)	C8'—H8'	0.9600
C1—C10	1.549 (10)	C9'—C10'	1.517 (10)
C1—H1A	0.9600	C9'—C11'	1.567 (10)
C1—H1B	0.9599	C9'—H9'	0.9600
C2—C3	1.499 (10)	C10'—C19'	1.536 (10)
C2—H2A	0.9600	C11'—C12'	1.512 (11)
C2—H2B	0.9601	C11'—H11C	0.9600
C3—O5	1.437 (8)	C11'—H11D	0.9600
C3—C4	1.475 (10)	C12'—C13'	1.531 (9)
C3—H3	0.9600	C12'—H12C	0.9601
C4—C5	1.570 (9)	C12'—H12D	0.9600
C4—H4A	0.9601	C13'—C14'	1.493 (10)
C4—H4B	0.9600	C13'—C18'	1.540 (10)
C5—C6	1.535 (9)	C13'—C17'	1.544 (10)
C5—C10	1.546 (11)	C14'—C15'	1.527 (9)
C5—H5A	0.9600	C14'—H14'	0.9602
C6—C7	1.523 (10)	C15'—C16'	1.549 (9)
C6—H6A	0.9599	C15'—H15C	0.9600
C6—H6B	0.9601	C15'—H15D	0.9601
C7—C8	1.558 (10)	C16'—C17'	1.586 (8)
C7—H7A	0.9600	C16'—H16C	0.9600
C7—H7B	0.9600	C16'—H16D	0.9600
C8—C14	1.487 (10)	C17'—C20'	1.527 (10)
C8—C9	1.517 (9)	C17'—H17'	0.9600
C8—H8	0.9601	C18'—H18D	0.9800
C9—C11	1.524 (10)	C18'—H18E	0.9800
C9—C10	1.577 (11)	C18'—H18F	0.9800
C9—H9	0.9600	C19'—H19D	0.9800
C10—C19	1.543 (10)	C19'—H19E	0.9800
C11—C12	1.539 (10)	C19'—H19F	0.9800
C11—H11A	0.9600	C20'—C21'	1.502 (9)
C11—H11B	0.9600	C20'—C22'	1.537 (10)
C12—C13	1.513 (10)	C20'—H20'	0.9600
C12—H12A	0.9601	C21'—H21D	0.9800
C12—H12B	0.9599	C21'—H21E	0.9800
C13—C18	1.527 (10)	C21'—H21F	0.9800
C13—C14	1.553 (9)	C22'—C23'	1.537 (10)
C13—C17	1.560 (10)	C22'—H22C	0.9601
C14—C15	1.520 (9)	C22'—H22D	0.9602
C14—H14	0.9602	C23'—C24'	1.495 (11)
C15—C16	1.535 (10)	C23'—H23C	0.9599
C15—H15A	0.9601	C23'—H23D	0.9600
C15—H15B	0.9601	C24'—O1'	1.237 (10)
C16—C17	1.546 (9)	C24'—O2'	1.315 (9)
C16—H16A	0.9601	O2'—H2'O	1.1539
C16—H16B	0.9600	C31'—C32'	1.526 (10)
C17—C20	1.548 (10)	C31'—C40'	1.547 (10)
C17—H17	0.9599	C31'—H31C	0.9600
C18—H18A	0.9800	C31'—H31D	0.9600
C18—H18B	0.9800	C32'—C33'	1.531 (10)
C18—H18C	0.9800	C32'—H32C	0.9600
C19—H19A	0.9800	C32'—H32D	0.9598
C19—H19B	0.9800	C33'—O7'	1.480 (8)
C19—H19C	0.9800	C33'—C34'	1.493 (10)
C20—C22	1.501 (9)	C33'—H33'	0.9602
C20—C21	1.527 (9)	C34'—C35'	1.524 (10)
C20—H20	0.9598	C34'—H34C	0.9600
C21—H21A	0.9800	C34'—H34D	0.9600
C21—H21B	0.9800	C35'—C36'	1.559 (10)
C21—H21C	0.9800	C35'—C40'	1.565 (10)
C22—C23	1.529 (9)	C35'—H35'	0.9601
C22—H22A	0.9598	C36'—C37'	1.527 (11)
C22—H22B	0.9599	C36'—H36C	0.9600
C23—C24	1.491 (9)	C36'—H36D	0.9597
C23—H23A	0.9599	C37'—C38'	1.538 (10)
C23—H23B	0.9601	C37'—H37C	0.9600
C24—O1	1.232 (8)	C37'—H37D	0.9601
C24—O2	1.330 (9)	C38'—C44'	1.501 (10)
O2—H2O	1.1962	C38'—C39'	1.583 (10)
C31—C32	1.513 (9)	C38'—H38'	0.9599
C31—C40	1.544 (10)	C39'—C40'	1.520 (10)
C31—H31A	0.9601	C39'—C41'	1.568 (9)
C31—H31B	0.9599	C39'—H39'	0.9600
C32—C33	1.511 (9)	C40'—C49'	1.495 (10)
C32—H32A	0.9600	C41'—C42'	1.562 (10)
C32—H32B	0.9601	C41'—H41C	0.9600
C33—O7	1.475 (8)	C41'—H41D	0.9601
C33—C34	1.500 (10)	C42'—C43'	1.513 (9)
C33—H33	0.9600	C42'—H42C	0.9600
C34—C35	1.528 (10)	C42'—H42D	0.9598
C34—H34A	0.9601	C43'—C48'	1.529 (9)
C34—H34B	0.9600	C43'—C47'	1.562 (10)
C35—C36	1.528 (10)	C43'—C44'	1.567 (9)
C35—C40	1.534 (9)	C44'—C45'	1.530 (10)
C35—H35	0.9601	C44'—H44'	0.9599
C36—C37	1.569 (10)	C45'—C46'	1.536 (10)
C36—H36A	0.9600	C45'—H45C	0.9600
C36—H36B	0.9599	C45'—H45D	0.9602
C37—C38	1.531 (9)	C46'—C47'	1.564 (8)
C37—H37A	0.9600	C46'—H46C	0.9600
C37—H37B	0.9600	C46'—H46D	0.9599
C38—C39	1.531 (10)	C47'—C50'	1.527 (9)
C38—C44	1.544 (10)	C47'—H47'	0.9601
C38—H38	0.9599	C48'—H48D	0.9800
C39—C41	1.525 (9)	C48'—H48E	0.9800
C39—C40	1.556 (10)	C48'—H48F	0.9800
C39—H39	0.9599	C49'—H49D	0.9800
C40—C49	1.534 (10)	C49'—H49E	0.9800
C41—C42	1.517 (10)	C49'—H49F	0.9800
C41—H41A	0.9600	C50'—C52'	1.496 (9)
C41—H41B	0.9599	C50'—C51'	1.521 (9)
C42—C43	1.536 (10)	C50'—H50'	0.9600
C42—H42A	0.9599	C51'—H51D	0.9800
C42—H42B	0.9600	C51'—H51E	0.9800
C43—C48	1.529 (9)	C51'—H51F	0.9800
C43—C47	1.540 (10)	C52'—C53'	1.525 (9)
C43—C44	1.539 (9)	C52'—H52C	0.9600
C44—C45	1.522 (10)	C52'—H52D	0.9599
C44—H44	0.9599	C53'—C54'	1.475 (10)
C45—C46	1.546 (10)	C53'—H53C	0.9600
C45—H45A	0.9600	C53'—H53D	0.9599
C45—H45B	0.9601	C54'—O3'	1.223 (9)
C46—C47	1.555 (9)	C54'—O4'	1.336 (8)
C46—H46A	0.9600	O4'—H4'O	1.2785
C46—H46B	0.9599	O5'—C1L'	1.361 (9)
C47—C50	1.568 (9)	O6'—C1L'	1.225 (9)
C47—H47	0.9599	C1L'—C2L'	1.500 (10)
C48—H48A	0.9800	C2L'—C3L'	1.362 (10)
C48—H48B	0.9800	C2L'—C7L'	1.391 (10)
C48—H48C	0.9800	C3L'—C4L'	1.400 (10)
C49—H49A	0.9800	C3L'—H3L'	0.9599
C49—H49B	0.9800	C4L'—C5L'	1.387 (10)
C49—H49C	0.9800	C4L'—H4L'	0.9599
C50—C51	1.519 (9)	C5L'—C6L'	1.382 (10)
C50—C52	1.538 (9)	C5L'—C8L'	1.477 (11)
C50—H50	0.9599	C6L'—C7L'	1.387 (10)
C51—H51A	0.9800	C6L'—H6L'	0.9601
C51—H51B	0.9800	C7L'—H7L'	0.9600
C51—H51C	0.9800	C8L'—O8'	1.206 (9)
C52—C53	1.568 (9)	C8L'—O7'	1.339 (10)
C52—H52A	0.9600	N1S—C5S	1.334 (8)
C52—H52B	0.9600	N1S—C1S	1.340 (10)
C53—C54	1.509 (10)	N1S—H2O	1.4602
C53—H53A	0.9600	C1S—C2S	1.350 (11)
C53—H53B	0.9601	C1S—H1S	0.9601
C54—O3	1.195 (8)	C2S—C3S	1.389 (11)
C54—O4	1.331 (8)	C2S—H2S	0.9599
O4—H4O	1.1882	C3S—C4S	1.383 (10)
O5—C1L	1.319 (8)	C3S—H3S	0.9600
O6—C1L	1.189 (9)	C4S—C5S	1.384 (10)
C1L—C2L	1.491 (10)	C4S—H4S	0.9600
C2L—C7L	1.387 (10)	C5S—H5S	0.9597
C2L—C3L	1.398 (10)	N2S—C10S	1.330 (9)
C3L—C4L	1.362 (10)	N2S—C6S	1.334 (9)
C3L—H3L	0.9601	N2S—H4O	1.4674
C4L—C5L	1.378 (10)	C6S—C7S	1.352 (11)
C4L—H4L	0.9599	C6S—H6S	0.9601
C5L—C6L	1.398 (10)	C7S—C8S	1.378 (11)
C5L—C8L	1.478 (10)	C7S—H7S	0.9600
C6L—C7L	1.390 (10)	C8S—C9S	1.386 (10)
C6L—H6L	0.9601	C8S—H8S	0.9601
C7L—H7L	0.9599	C9S—C10S	1.364 (10)
C8L—O8	1.175 (9)	C9S—H9S	0.9601
C8L—O7	1.354 (9)	C10S—H10S	0.9600
C1'—C2'	1.529 (10)	N3S—C11S	1.310 (10)
C1'—C10'	1.544 (9)	N3S—C15S	1.359 (10)
C1'—H1'A	0.9601	N3S—H2'O	1.4959
C1'—H1'B	0.9600	C11S—C12S	1.382 (11)
C2'—C3'	1.533 (10)	C11S—H11S	0.9601
C2'—H2'A	0.9600	C12S—C13S	1.384 (11)
C2'—H2'B	0.9600	C12S—H12S	0.9601
C3'—O5'	1.453 (8)	C13S—C14S	1.363 (11)
C3'—C4'	1.547 (9)	C13S—H13S	0.9599
C3'—H3'	0.9600	C14S—C15S	1.379 (11)
C4'—C5'	1.516 (9)	C14S—H14S	0.9600
C4'—H4'A	0.9601	C15S—H15S	0.9600
C4'—H4'B	0.9601	N4S—C20S	1.339 (9)
C5'—C6'	1.530 (9)	N4S—C16S	1.349 (10)
C5'—C10'	1.546 (10)	N4S—H4'O	1.4104
C5'—H5'	0.9601	C16S—C17S	1.372 (10)
C6'—C7'	1.523 (9)	C16S—H16S	0.9600
C6'—H6'A	0.9600	C17S—C18S	1.356 (11)
C6'—H6'B	0.9600	C17S—H17S	0.9600
C7'—C8'	1.512 (10)	C18S—C19S	1.361 (11)
C7'—H7'A	0.9602	C18S—H18S	0.9600
C7'—H7'B	0.9598	C19S—C20S	1.393 (10)
C8'—C14'	1.547 (10)	C19S—H19S	0.9599
C8'—C9'	1.583 (9)	C20S—H20S	0.9599
C2—C1—C10	113.3 (6)	C8'—C7'—C6'	111.7 (6)
C2—C1—H1A	108.3	C8'—C7'—H7'A	108.9
C10—C1—H1A	108.5	C6'—C7'—H7'A	109.1
C2—C1—H1B	109.3	C8'—C7'—H7'B	109.8
C10—C1—H1B	109.7	C6'—C7'—H7'B	109.3
H1A—C1—H1B	107.5	H7'A—C7'—H7'B	108.0
C1—C2—C3	112.8 (7)	C7'—C8'—C14'	113.5 (6)
C1—C2—H2A	109.0	C7'—C8'—C9'	111.4 (6)
C3—C2—H2A	109.3	C14'—C8'—C9'	107.2 (6)
C1—C2—H2B	108.8	C7'—C8'—H8'	108.2
C3—C2—H2B	108.9	C14'—C8'—H8'	108.1
H2A—C2—H2B	108.0	C9'—C8'—H8'	108.5
O5—C3—C4	112.2 (6)	C10'—C9'—C11'	115.3 (7)
O5—C3—C2	107.4 (6)	C10'—C9'—C8'	111.5 (6)
C4—C3—C2	112.4 (7)	C11'—C9'—C8'	107.9 (6)
O5—C3—H3	108.3	C10'—C9'—H9'	107.9
C4—C3—H3	108.3	C11'—C9'—H9'	107.4
C2—C3—H3	108.1	C8'—C9'—H9'	106.4
C3—C4—C5	112.2 (6)	C9'—C10'—C19'	113.3 (6)
C3—C4—H4A	109.4	C9'—C10'—C1'	112.0 (6)
C5—C4—H4A	109.5	C19'—C10'—C1'	105.7 (6)
C3—C4—H4B	108.8	C9'—C10'—C5'	109.1 (6)
C5—C4—H4B	108.8	C19'—C10'—C5'	109.3 (6)
H4A—C4—H4B	107.9	C1'—C10'—C5'	107.2 (6)
C6—C5—C10	113.5 (6)	C12'—C11'—C9'	114.5 (7)
C6—C5—C4	111.3 (6)	C12'—C11'—H11C	108.9
C10—C5—C4	111.4 (6)	C9'—C11'—H11C	109.3
C6—C5—H5A	106.7	C12'—C11'—H11D	108.3
C10—C5—H5A	106.7	C9'—C11'—H11D	108.0
C4—C5—H5A	106.7	H11C—C11'—H11D	107.5
C7—C6—C5	112.3 (6)	C11'—C12'—C13'	112.0 (7)
C7—C6—H6A	109.3	C11'—C12'—H12C	109.0
C5—C6—H6A	109.6	C13'—C12'—H12C	109.8
C7—C6—H6B	109.2	C11'—C12'—H12D	109.5
C5—C6—H6B	108.5	C13'—C12'—H12D	108.5
H6A—C6—H6B	107.9	H12C—C12'—H12D	107.9
C6—C7—C8	113.6 (6)	C14'—C13'—C12'	106.7 (6)
C6—C7—H7A	109.0	C14'—C13'—C18'	111.9 (6)
C8—C7—H7A	109.5	C12'—C13'—C18'	110.5 (6)
C6—C7—H7B	108.8	C14'—C13'—C17'	100.6 (6)
C8—C7—H7B	108.1	C12'—C13'—C17'	116.5 (6)
H7A—C7—H7B	107.7	C18'—C13'—C17'	110.2 (6)
C14—C8—C9	110.1 (6)	C13'—C14'—C15'	106.3 (6)
C14—C8—C7	111.5 (6)	C13'—C14'—C8'	117.8 (6)
C9—C8—C7	110.1 (6)	C15'—C14'—C8'	115.9 (6)
C14—C8—H8	108.7	C13'—C14'—H14'	105.3
C9—C8—H8	108.0	C15'—C14'—H14'	105.4
C7—C8—H8	108.3	C8'—C14'—H14'	105.0
C8—C9—C11	114.0 (7)	C14'—C15'—C16'	102.7 (5)
C8—C9—C10	113.0 (6)	C14'—C15'—H15C	111.4
C11—C9—C10	114.3 (6)	C16'—C15'—H15C	111.2
C8—C9—H9	105.3	C14'—C15'—H15D	111.1
C11—C9—H9	105.0	C16'—C15'—H15D	111.3
C10—C9—H9	103.9	H15C—C15'—H15D	109.1
C19—C10—C5	108.8 (7)	C15'—C16'—C17'	106.4 (5)
C19—C10—C1	107.1 (7)	C15'—C16'—H16C	110.5
C5—C10—C1	109.5 (6)	C17'—C16'—H16C	110.3
C19—C10—C9	109.7 (7)	C15'—C16'—H16D	110.3
C5—C10—C9	108.5 (6)	C17'—C16'—H16D	110.7
C1—C10—C9	113.1 (7)	H16C—C16'—H16D	108.7
C9—C11—C12	113.3 (6)	C20'—C17'—C13'	120.8 (6)
C9—C11—H11A	109.1	C20'—C17'—C16'	111.7 (5)
C12—C11—H11A	109.0	C13'—C17'—C16'	102.2 (5)
C9—C11—H11B	109.0	C20'—C17'—H17'	107.5
C12—C11—H11B	108.6	C13'—C17'—H17'	106.9
H11A—C11—H11B	107.8	C16'—C17'—H17'	107.0
C13—C12—C11	112.3 (7)	C13'—C18'—H18D	109.5
C13—C12—H12A	109.4	C13'—C18'—H18E	109.5
C11—C12—H12A	109.3	H18D—C18'—H18E	109.5
C13—C12—H12B	109.1	C13'—C18'—H18F	109.5
C11—C12—H12B	109.0	H18D—C18'—H18F	109.5
H12A—C12—H12B	107.8	H18E—C18'—H18F	109.5
C12—C13—C18	110.8 (7)	C10'—C19'—H19D	109.5
C12—C13—C14	106.6 (6)	C10'—C19'—H19E	109.5
C18—C13—C14	113.4 (6)	H19D—C19'—H19E	109.5
C12—C13—C17	117.7 (6)	C10'—C19'—H19F	109.5
C18—C13—C17	107.1 (6)	H19D—C19'—H19F	109.5
C14—C13—C17	101.0 (5)	H19E—C19'—H19F	109.5
C8—C14—C15	120.3 (6)	C21'—C20'—C17'	113.6 (6)
C8—C14—C13	115.3 (6)	C21'—C20'—C22'	110.2 (7)
C15—C14—C13	102.3 (6)	C17'—C20'—C22'	110.5 (6)
C8—C14—H14	106.2	C21'—C20'—H20'	107.6
C15—C14—H14	105.6	C17'—C20'—H20'	107.8
C13—C14—H14	106.0	C22'—C20'—H20'	106.8
C14—C15—C16	106.7 (6)	C20'—C21'—H21D	109.5
C14—C15—H15A	110.0	C20'—C21'—H21E	109.5
C16—C15—H15A	110.3	H21D—C21'—H21E	109.5
C14—C15—H15B	110.7	C20'—C21'—H21F	109.5
C16—C15—H15B	110.4	H21D—C21'—H21F	109.5
H15A—C15—H15B	108.6	H21E—C21'—H21F	109.5
C15—C16—C17	105.6 (6)	C23'—C22'—C20'	115.8 (6)
C15—C16—H16A	110.7	C23'—C22'—H22C	107.4
C17—C16—H16A	110.7	C20'—C22'—H22C	108.3
C15—C16—H16B	110.7	C23'—C22'—H22D	109.0
C17—C16—H16B	110.3	C20'—C22'—H22D	108.5
H16A—C16—H16B	108.8	H22C—C22'—H22D	107.5
C16—C17—C20	113.4 (5)	C24'—C23'—C22'	105.6 (7)
C16—C17—C13	104.4 (6)	C24'—C23'—H23C	110.0
C20—C17—C13	120.4 (6)	C22'—C23'—H23C	109.4
C16—C17—H17	106.1	C24'—C23'—H23D	111.6
C20—C17—H17	105.3	C22'—C23'—H23D	111.4
C13—C17—H17	106.3	H23C—C23'—H23D	108.7
C13—C18—H18A	109.5	O1'—C24'—O2'	121.7 (8)
C13—C18—H18B	109.5	O1'—C24'—C23'	124.7 (8)
H18A—C18—H18B	109.5	O2'—C24'—C23'	113.6 (9)
C13—C18—H18C	109.5	C24'—O2'—H2'O	106.5
H18A—C18—H18C	109.5	C32'—C31'—C40'	115.4 (6)
H18B—C18—H18C	109.5	C32'—C31'—H31C	108.5
C10—C19—H19A	109.5	C40'—C31'—H31C	108.5
C10—C19—H19B	109.5	C32'—C31'—H31D	108.7
H19A—C19—H19B	109.5	C40'—C31'—H31D	107.9
C10—C19—H19C	109.5	H31C—C31'—H31D	107.6
H19A—C19—H19C	109.5	C31'—C32'—C33'	108.7 (6)
H19B—C19—H19C	109.5	C31'—C32'—H32C	109.7
C22—C20—C21	108.6 (6)	C33'—C32'—H32C	109.8
C22—C20—C17	109.1 (6)	C31'—C32'—H32D	110.3
C21—C20—C17	112.8 (6)	C33'—C32'—H32D	110.0
C22—C20—H20	109.2	H32C—C32'—H32D	108.3
C21—C20—H20	108.4	O7'—C33'—C34'	106.0 (6)
C17—C20—H20	108.6	O7'—C33'—C32'	107.0 (6)
C20—C21—H21A	109.5	C34'—C33'—C32'	109.4 (6)
C20—C21—H21B	109.5	O7'—C33'—H33'	111.4
H21A—C21—H21B	109.5	C34'—C33'—H33'	111.5
C20—C21—H21C	109.5	C32'—C33'—H33'	111.3
H21A—C21—H21C	109.5	C33'—C34'—C35'	109.9 (6)
H21B—C21—H21C	109.5	C33'—C34'—H34C	109.6
C20—C22—C23	115.8 (6)	C35'—C34'—H34C	109.9
C20—C22—H22A	108.0	C33'—C34'—H34D	109.7
C23—C22—H22A	109.1	C35'—C34'—H34D	109.7
C20—C22—H22B	108.5	H34C—C34'—H34D	108.1
C23—C22—H22B	107.7	C34'—C35'—C36'	109.6 (7)
H22A—C22—H22B	107.5	C34'—C35'—C40'	114.2 (6)
C24—C23—C22	107.7 (6)	C36'—C35'—C40'	109.1 (6)
C24—C23—H23A	110.4	C34'—C35'—H35'	107.9
C22—C23—H23A	110.9	C36'—C35'—H35'	107.8
C24—C23—H23B	109.9	C40'—C35'—H35'	108.1
C22—C23—H23B	109.4	C37'—C36'—C35'	112.3 (6)
H23A—C23—H23B	108.5	C37'—C36'—H36C	109.2
O1—C24—O2	124.1 (7)	C35'—C36'—H36C	109.1
O1—C24—C23	122.5 (7)	C37'—C36'—H36D	109.1
O2—C24—C23	113.4 (7)	C35'—C36'—H36D	109.1
C24—O2—H2O	116.7	H36C—C36'—H36D	107.9
C32—C31—C40	115.0 (6)	C36'—C37'—C38'	110.9 (7)
C32—C31—H31A	108.5	C36'—C37'—H37C	109.4
C40—C31—H31A	108.8	C38'—C37'—H37C	109.4
C32—C31—H31B	108.0	C36'—C37'—H37D	109.6
C40—C31—H31B	108.7	C38'—C37'—H37D	109.5
H31A—C31—H31B	107.7	H37C—C37'—H37D	108.1
C33—C32—C31	109.2 (6)	C44'—C38'—C37'	112.7 (7)
C33—C32—H32A	110.0	C44'—C38'—C39'	108.6 (6)
C31—C32—H32A	110.3	C37'—C38'—C39'	109.0 (6)
C33—C32—H32B	109.4	C44'—C38'—H38'	109.0
C31—C32—H32B	109.5	C37'—C38'—H38'	108.5
H32A—C32—H32B	108.3	C39'—C38'—H38'	108.9
O7—C33—C34	109.8 (6)	C40'—C39'—C41'	113.3 (6)
O7—C33—C32	108.3 (6)	C40'—C39'—C38'	112.2 (6)
C34—C33—C32	112.8 (6)	C41'—C39'—C38'	109.6 (6)
O7—C33—H33	108.7	C40'—C39'—H39'	107.9
C34—C33—H33	108.3	C41'—C39'—H39'	106.6
C32—C33—H33	108.8	C38'—C39'—H39'	106.9
C33—C34—C35	110.0 (6)	C49'—C40'—C39'	114.1 (6)
C33—C34—H34A	109.6	C49'—C40'—C31'	105.1 (7)
C35—C34—H34A	109.8	C39'—C40'—C31'	112.5 (6)
C33—C34—H34B	109.6	C49'—C40'—C35'	110.4 (7)
C35—C34—H34B	109.6	C39'—C40'—C35'	110.2 (6)
H34A—C34—H34B	108.3	C31'—C40'—C35'	104.0 (6)
C36—C35—C34	110.2 (6)	C42'—C41'—C39'	112.5 (6)
C36—C35—C40	111.9 (6)	C42'—C41'—H41C	108.3
C34—C35—C40	113.5 (6)	C39'—C41'—H41C	108.9
C36—C35—H35	107.0	C42'—C41'—H41D	109.9
C34—C35—H35	106.9	C39'—C41'—H41D	109.2
C40—C35—H35	107.0	H41C—C41'—H41D	107.8
C35—C36—C37	111.3 (6)	C43'—C42'—C41'	113.6 (6)
C35—C36—H36A	109.5	C43'—C42'—H42C	109.1
C37—C36—H36A	108.9	C41'—C42'—H42C	108.8
C35—C36—H36B	109.3	C43'—C42'—H42D	109.0
C37—C36—H36B	109.7	C41'—C42'—H42D	108.3
H36A—C36—H36B	108.0	H42C—C42'—H42D	107.8
C38—C37—C36	109.9 (6)	C42'—C43'—C48'	110.9 (6)
C38—C37—H37A	109.3	C42'—C43'—C47'	116.6 (6)
C36—C37—H37A	109.8	C48'—C43'—C47'	111.8 (6)
C38—C37—H37B	110.1	C42'—C43'—C44'	104.4 (6)
C36—C37—H37B	109.7	C48'—C43'—C44'	112.2 (6)
H37A—C37—H37B	108.0	C47'—C43'—C44'	100.1 (5)
C37—C38—C39	112.7 (6)	C38'—C44'—C45'	117.0 (6)
C37—C38—C44	110.3 (6)	C38'—C44'—C43'	115.0 (7)
C39—C38—C44	109.3 (6)	C45'—C44'—C43'	102.6 (6)
C37—C38—H38	108.3	C38'—C44'—H44'	107.3
C39—C38—H38	107.8	C45'—C44'—H44'	107.3
C44—C38—H38	108.3	C43'—C44'—H44'	107.0
C41—C39—C38	110.5 (6)	C44'—C45'—C46'	104.5 (6)
C41—C39—C40	115.8 (6)	C44'—C45'—H45C	110.3
C38—C39—C40	112.8 (6)	C46'—C45'—H45C	110.7
C41—C39—H39	106.0	C44'—C45'—H45D	111.2
C38—C39—H39	105.8	C46'—C45'—H45D	111.2
C40—C39—H39	105.1	H45C—C45'—H45D	108.9
C49—C40—C35	109.4 (6)	C45'—C46'—C47'	107.3 (6)
C49—C40—C31	107.2 (6)	C45'—C46'—H46C	110.5
C35—C40—C31	107.4 (6)	C47'—C46'—H46C	110.2
C49—C40—C39	110.2 (6)	C45'—C46'—H46D	109.9
C35—C40—C39	109.7 (6)	C47'—C46'—H46D	110.4
C31—C40—C39	112.8 (6)	H46C—C46'—H46D	108.5
C42—C41—C39	114.4 (6)	C50'—C47'—C43'	119.6 (6)
C42—C41—H41A	109.0	C50'—C47'—C46'	111.3 (6)
C39—C41—H41A	108.2	C43'—C47'—C46'	102.6 (5)
C42—C41—H41B	108.4	C50'—C47'—H47'	108.1
C39—C41—H41B	108.9	C43'—C47'—H47'	107.3
H41A—C41—H41B	107.7	C46'—C47'—H47'	107.3
C41—C42—C43	112.4 (6)	C43'—C48'—H48D	109.5
C41—C42—H42A	109.1	C43'—C48'—H48E	109.5
C43—C42—H42A	108.9	H48D—C48'—H48E	109.5
C41—C42—H42B	109.2	C43'—C48'—H48F	109.5
C43—C42—H42B	109.4	H48D—C48'—H48F	109.5
H42A—C42—H42B	107.7	H48E—C48'—H48F	109.5
C48—C43—C42	111.6 (6)	C40'—C49'—H49D	109.5
C48—C43—C47	110.1 (6)	C40'—C49'—H49E	109.5
C42—C43—C47	118.0 (6)	H49D—C49'—H49E	109.5
C48—C43—C44	111.2 (6)	C40'—C49'—H49F	109.5
C42—C43—C44	105.9 (6)	H49D—C49'—H49F	109.5
C47—C43—C44	99.2 (5)	H49E—C49'—H49F	109.5
C45—C44—C43	105.8 (6)	C52'—C50'—C51'	111.5 (6)
C45—C44—C38	119.0 (6)	C52'—C50'—C47'	111.5 (6)
C43—C44—C38	114.6 (6)	C51'—C50'—C47'	111.7 (6)
C45—C44—H44	105.4	C52'—C50'—H50'	107.1
C43—C44—H44	105.7	C51'—C50'—H50'	107.4
C38—C44—H44	105.1	C47'—C50'—H50'	107.4
C44—C45—C46	103.3 (6)	C50'—C51'—H51D	109.5
C44—C45—H45A	111.3	C50'—C51'—H51E	109.5
C46—C45—H45A	111.2	H51D—C51'—H51E	109.5
C44—C45—H45B	111.3	C50'—C51'—H51F	109.5
C46—C45—H45B	110.7	H51D—C51'—H51F	109.5
H45A—C45—H45B	109.1	H51E—C51'—H51F	109.5
C45—C46—C47	106.3 (6)	C50'—C52'—C53'	115.4 (6)
C45—C46—H46A	110.3	C50'—C52'—H52C	109.0
C47—C46—H46A	110.4	C53'—C52'—H52C	108.5
C45—C46—H46B	110.9	C50'—C52'—H52D	108.0
C47—C46—H46B	110.4	C53'—C52'—H52D	108.2
H46A—C46—H46B	108.6	H52C—C52'—H52D	107.5
C43—C47—C46	105.2 (6)	C54'—C53'—C52'	114.4 (6)
C43—C47—C50	118.6 (5)	C54'—C53'—H53C	109.0
C46—C47—C50	110.8 (6)	C52'—C53'—H53C	108.8
C43—C47—H47	107.6	C54'—C53'—H53D	108.5
C46—C47—H47	107.5	C52'—C53'—H53D	108.4
C50—C47—H47	106.5	H53C—C53'—H53D	107.5
C43—C48—H48A	109.5	O3'—C54'—O4'	118.8 (8)
C43—C48—H48B	109.5	O3'—C54'—C53'	126.0 (7)
H48A—C48—H48B	109.5	O4'—C54'—C53'	115.1 (7)
C43—C48—H48C	109.5	C54'—O4'—H4'O	111.1
H48A—C48—H48C	109.5	C1L'—O5'—C3'	114.8 (6)
H48B—C48—H48C	109.5	O6'—C1L'—O5'	123.8 (7)
C40—C49—H49A	109.5	O6'—C1L'—C2L'	122.9 (8)
C40—C49—H49B	109.5	O5'—C1L'—C2L'	113.2 (7)
H49A—C49—H49B	109.5	C3L'—C2L'—C7L'	122.1 (8)
C40—C49—H49C	109.5	C3L'—C2L'—C1L'	116.9 (7)
H49A—C49—H49C	109.5	C7L'—C2L'—C1L'	120.9 (7)
H49B—C49—H49C	109.5	C2L'—C3L'—C4L'	119.7 (7)
C51—C50—C52	109.9 (6)	C2L'—C3L'—H3L'	120.6
C51—C50—C47	113.9 (6)	C4L'—C3L'—H3L'	119.7
C52—C50—C47	109.3 (5)	C5L'—C4L'—C3L'	119.8 (8)
C51—C50—H50	107.9	C5L'—C4L'—H4L'	120.4
C52—C50—H50	108.2	C3L'—C4L'—H4L'	119.9
C47—C50—H50	107.5	C6L'—C5L'—C4L'	118.7 (7)
C50—C51—H51A	109.5	C6L'—C5L'—C8L'	120.6 (8)
C50—C51—H51B	109.5	C4L'—C5L'—C8L'	120.6 (8)
H51A—C51—H51B	109.5	C5L'—C6L'—C7L'	122.6 (8)
C50—C51—H51C	109.5	C5L'—C6L'—H6L'	119.0
H51A—C51—H51C	109.5	C7L'—C6L'—H6L'	118.5
H51B—C51—H51C	109.5	C6L'—C7L'—C2L'	117.1 (7)
C50—C52—C53	113.6 (6)	C6L'—C7L'—H7L'	121.1
C50—C52—H52A	108.3	C2L'—C7L'—H7L'	121.9
C53—C52—H52A	109.2	O8'—C8L'—O7'	124.0 (8)
C50—C52—H52B	109.3	O8'—C8L'—C5L'	124.3 (9)
C53—C52—H52B	108.7	O7'—C8L'—C5L'	111.5 (7)
H52A—C52—H52B	107.6	C8L'—O7'—C33'	117.0 (6)
C54—C53—C52	115.5 (6)	C5S—N1S—C1S	119.0 (7)
C54—C53—H53A	107.6	C5S—N1S—H2O	116.7
C52—C53—H53A	108.2	C1S—N1S—H2O	124.2
C54—C53—H53B	108.8	N1S—C1S—C2S	123.4 (8)
C52—C53—H53B	109.0	N1S—C1S—H1S	118.9
H53A—C53—H53B	107.5	C2S—C1S—H1S	117.8
O3—C54—O4	125.7 (7)	C1S—C2S—C3S	118.6 (9)
O3—C54—C53	124.5 (7)	C1S—C2S—H2S	120.8
O4—C54—C53	109.8 (7)	C3S—C2S—H2S	120.5
C54—O4—H4O	114.2	C4S—C3S—C2S	118.3 (8)
C1L—O5—C3	121.3 (6)	C4S—C3S—H3S	120.8
O6—C1L—O5	123.5 (7)	C2S—C3S—H3S	120.9
O6—C1L—C2L	124.3 (7)	C3S—C4S—C5S	119.8 (8)
O5—C1L—C2L	112.1 (7)	C3S—C4S—H4S	120.6
C7L—C2L—C3L	119.5 (7)	C5S—C4S—H4S	119.6
C7L—C2L—C1L	121.8 (8)	N1S—C5S—C4S	120.8 (8)
C3L—C2L—C1L	118.6 (7)	N1S—C5S—H5S	120.0
C4L—C3L—C2L	119.6 (7)	C4S—C5S—H5S	119.2
C4L—C3L—H3L	120.3	C10S—N2S—C6S	117.9 (7)
C2L—C3L—H3L	120.1	C10S—N2S—H4O	119.2
C3L—C4L—C5L	122.5 (8)	C6S—N2S—H4O	122.8
C3L—C4L—H4L	119.2	N2S—C6S—C7S	123.4 (8)
C5L—C4L—H4L	118.3	N2S—C6S—H6S	119.4
C4L—C5L—C6L	117.8 (7)	C7S—C6S—H6S	117.3
C4L—C5L—C8L	125.9 (7)	C6S—C7S—C8S	119.0 (8)
C6L—C5L—C8L	116.1 (7)	C6S—C7S—H7S	120.9
C7L—C6L—C5L	120.8 (7)	C8S—C7S—H7S	120.0
C7L—C6L—H6L	119.6	C7S—C8S—C9S	118.0 (7)
C5L—C6L—H6L	119.5	C7S—C8S—H8S	121.0
C2L—C7L—C6L	119.7 (8)	C9S—C8S—H8S	121.0
C2L—C7L—H7L	119.8	C10S—C9S—C8S	119.3 (7)
C6L—C7L—H7L	120.5	C10S—C9S—H9S	120.0
O8—C8L—O7	123.3 (7)	C8S—C9S—H9S	120.8
O8—C8L—C5L	125.5 (8)	N2S—C10S—C9S	122.3 (8)
O7—C8L—C5L	111.2 (7)	N2S—C10S—H10S	118.9
C8L—O7—C33	117.9 (6)	C9S—C10S—H10S	118.7
C2'—C1'—C10'	114.7 (6)	C11S—N3S—C15S	118.3 (8)
C2'—C1'—H1'A	109.1	C11S—N3S—H2'O	114.8
C10'—C1'—H1'A	109.1	C15S—N3S—H2'O	126.8
C2'—C1'—H1'B	108.5	N3S—C11S—C12S	122.0 (9)
C10'—C1'—H1'B	107.6	N3S—C11S—H11S	118.2
H1'A—C1'—H1'B	107.8	C12S—C11S—H11S	119.8
C1'—C2'—C3'	107.7 (6)	C11S—C12S—C13S	119.6 (9)
C1'—C2'—H2'A	110.2	C11S—C12S—H12S	119.7
C3'—C2'—H2'A	109.9	C13S—C12S—H12S	120.7
C1'—C2'—H2'B	110.4	C14S—C13S—C12S	119.0 (9)
C3'—C2'—H2'B	110.3	C14S—C13S—H13S	120.5
H2'A—C2'—H2'B	108.4	C12S—C13S—H13S	120.5
O5'—C3'—C2'	106.7 (6)	C13S—C14S—C15S	118.3 (9)
O5'—C3'—C4'	108.9 (6)	C13S—C14S—H14S	120.5
C2'—C3'—C4'	109.7 (6)	C15S—C14S—H14S	121.2
O5'—C3'—H3'	110.5	N3S—C15S—C14S	122.8 (8)
C2'—C3'—H3'	110.5	N3S—C15S—H15S	118.4
C4'—C3'—H3'	110.5	C14S—C15S—H15S	118.8
C5'—C4'—C3'	111.4 (6)	C20S—N4S—C16S	115.2 (7)
C5'—C4'—H4'A	109.1	C20S—N4S—H4'O	127.6
C3'—C4'—H4'A	109.1	C16S—N4S—H4'O	114.5
C5'—C4'—H4'B	109.7	N4S—C16S—C17S	124.0 (7)
C3'—C4'—H4'B	109.7	N4S—C16S—H16S	117.4
H4'A—C4'—H4'B	107.9	C17S—C16S—H16S	118.6
C4'—C5'—C6'	110.8 (6)	C18S—C17S—C16S	118.4 (9)
C4'—C5'—C10'	113.3 (6)	C18S—C17S—H17S	121.2
C6'—C5'—C10'	111.6 (6)	C16S—C17S—H17S	120.4
C4'—C5'—H5'	107.2	C17S—C18S—C19S	120.9 (8)
C6'—C5'—H5'	106.7	C17S—C18S—H18S	119.3
C10'—C5'—H5'	106.9	C19S—C18S—H18S	119.8
C7'—C6'—C5'	112.9 (6)	C18S—C19S—C20S	116.8 (8)
C7'—C6'—H6'A	109.1	C18S—C19S—H19S	121.3
C5'—C6'—H6'A	109.0	C20S—C19S—H19S	121.9
C7'—C6'—H6'B	108.6	N4S—C20S—C19S	124.6 (8)
C5'—C6'—H6'B	109.4	N4S—C20S—H20S	117.4
H6'A—C6'—H6'B	107.7	C19S—C20S—H20S	117.9
C10—C1—C2—C3	54.8 (9)	C7'—C8'—C9'—C10'	55.9 (8)
C1—C2—C3—O5	−178.9 (6)	C14'—C8'—C9'—C10'	−179.5 (6)
C1—C2—C3—C4	−55.0 (9)	C7'—C8'—C9'—C11'	−176.5 (7)
O5—C3—C4—C5	174.8 (6)	C14'—C8'—C9'—C11'	−51.9 (8)
C2—C3—C4—C5	53.7 (9)	C11'—C9'—C10'—C19'	−58.5 (8)
C3—C4—C5—C6	179.2 (6)	C8'—C9'—C10'—C19'	65.0 (8)
C3—C4—C5—C10	−53.0 (9)	C11'—C9'—C10'—C1'	61.0 (9)
C10—C5—C6—C7	−52.1 (9)	C8'—C9'—C10'—C1'	−175.5 (6)
C4—C5—C6—C7	74.5 (8)	C11'—C9'—C10'—C5'	179.5 (6)
C5—C6—C7—C8	50.7 (9)	C8'—C9'—C10'—C5'	−57.0 (8)
C6—C7—C8—C14	−175.3 (6)	C2'—C1'—C10'—C9'	63.7 (9)
C6—C7—C8—C9	−52.7 (8)	C2'—C1'—C10'—C19'	−172.5 (7)
C14—C8—C9—C11	−48.0 (9)	C2'—C1'—C10'—C5'	−55.9 (8)
C7—C8—C9—C11	−171.3 (7)	C4'—C5'—C10'—C9'	−68.9 (8)
C14—C8—C9—C10	179.3 (7)	C6'—C5'—C10'—C9'	56.9 (8)
C7—C8—C9—C10	56.0 (9)	C4'—C5'—C10'—C19'	166.7 (6)
C6—C5—C10—C19	−65.8 (8)	C6'—C5'—C10'—C19'	−67.5 (8)
C4—C5—C10—C19	167.7 (6)	C4'—C5'—C10'—C1'	52.5 (8)
C6—C5—C10—C1	177.5 (6)	C6'—C5'—C10'—C1'	178.4 (6)
C4—C5—C10—C1	50.9 (9)	C10'—C9'—C11'—C12'	−179.4 (6)
C6—C5—C10—C9	53.6 (8)	C8'—C9'—C11'—C12'	55.2 (9)
C4—C5—C10—C9	−73.0 (8)	C9'—C11'—C12'—C13'	−57.2 (9)
C2—C1—C10—C19	−170.8 (7)	C11'—C12'—C13'—C14'	54.1 (9)
C2—C1—C10—C5	−53.0 (9)	C11'—C12'—C13'—C18'	−67.7 (9)
C2—C1—C10—C9	68.2 (9)	C11'—C12'—C13'—C17'	165.6 (7)
C8—C9—C10—C19	62.2 (9)	C12'—C13'—C14'—C15'	169.3 (6)
C11—C9—C10—C19	−70.4 (9)	C18'—C13'—C14'—C15'	−69.8 (8)
C8—C9—C10—C5	−56.6 (9)	C17'—C13'—C14'—C15'	47.2 (7)
C11—C9—C10—C5	170.9 (6)	C12'—C13'—C14'—C8'	−58.8 (8)
C8—C9—C10—C1	−178.3 (6)	C18'—C13'—C14'—C8'	62.2 (8)
C11—C9—C10—C1	49.1 (10)	C17'—C13'—C14'—C8'	179.1 (6)
C8—C9—C11—C12	47.4 (10)	C7'—C8'—C14'—C13'	−177.3 (6)
C10—C9—C11—C12	179.5 (6)	C9'—C8'—C14'—C13'	59.3 (8)
C9—C11—C12—C13	−52.4 (9)	C7'—C8'—C14'—C15'	−49.8 (9)
C11—C12—C13—C18	−68.4 (8)	C9'—C8'—C14'—C15'	−173.2 (6)
C11—C12—C13—C14	55.5 (8)	C13'—C14'—C15'—C16'	−32.9 (7)
C11—C12—C13—C17	167.9 (6)	C8'—C14'—C15'—C16'	−165.9 (6)
C9—C8—C14—C15	179.1 (7)	C14'—C15'—C16'—C17'	5.6 (7)
C7—C8—C14—C15	−58.3 (9)	C14'—C13'—C17'—C20'	−165.9 (6)
C9—C8—C14—C13	55.7 (8)	C12'—C13'—C17'—C20'	79.3 (9)
C7—C8—C14—C13	178.3 (6)	C18'—C13'—C17'—C20'	−47.6 (8)
C12—C13—C14—C8	−59.7 (8)	C14'—C13'—C17'—C16'	−41.1 (6)
C18—C13—C14—C8	62.5 (9)	C12'—C13'—C17'—C16'	−156.0 (6)
C17—C13—C14—C8	176.8 (6)	C18'—C13'—C17'—C16'	77.1 (7)
C12—C13—C14—C15	167.8 (6)	C15'—C16'—C17'—C20'	152.4 (6)
C18—C13—C14—C15	−69.9 (8)	C15'—C16'—C17'—C13'	21.9 (7)
C17—C13—C14—C15	44.3 (7)	C13'—C17'—C20'—C21'	−57.7 (9)
C8—C14—C15—C16	−163.5 (7)	C16'—C17'—C20'—C21'	−177.8 (6)
C13—C14—C15—C16	−34.0 (8)	C13'—C17'—C20'—C22'	177.8 (6)
C14—C15—C16—C17	9.9 (9)	C16'—C17'—C20'—C22'	57.7 (8)
C15—C16—C17—C20	150.9 (6)	C21'—C20'—C22'—C23'	53.7 (9)
C15—C16—C17—C13	18.1 (8)	C17'—C20'—C22'—C23'	−180.0 (6)
C12—C13—C17—C16	−154.0 (6)	C20'—C22'—C23'—C24'	158.4 (7)
C18—C13—C17—C16	80.5 (7)	C22'—C23'—C24'—O1'	77.0 (10)
C14—C13—C17—C16	−38.4 (7)	C22'—C23'—C24'—O2'	−99.9 (8)
C12—C13—C17—C20	77.3 (8)	C40'—C31'—C32'—C33'	59.5 (9)
C18—C13—C17—C20	−48.2 (9)	C31'—C32'—C33'—O7'	−173.6 (6)
C14—C13—C17—C20	−167.1 (6)	C31'—C32'—C33'—C34'	−59.2 (8)
C16—C17—C20—C22	57.6 (8)	O7'—C33'—C34'—C35'	175.3 (6)
C13—C17—C20—C22	−177.8 (6)	C32'—C33'—C34'—C35'	60.3 (8)
C16—C17—C20—C21	178.4 (7)	C33'—C34'—C35'—C36'	176.8 (6)
C13—C17—C20—C21	−57.1 (9)	C33'—C34'—C35'—C40'	−60.4 (9)
C21—C20—C22—C23	60.8 (8)	C34'—C35'—C36'—C37'	68.5 (9)
C17—C20—C22—C23	−175.9 (6)	C40'—C35'—C36'—C37'	−57.2 (9)
C20—C22—C23—C24	167.2 (7)	C35'—C36'—C37'—C38'	58.2 (10)
C22—C23—C24—O1	83.9 (9)	C36'—C37'—C38'—C44'	−176.6 (7)
C22—C23—C24—O2	−93.0 (8)	C36'—C37'—C38'—C39'	−55.9 (9)
C40—C31—C32—C33	55.2 (9)	C44'—C38'—C39'—C40'	−179.8 (6)
C31—C32—C33—O7	−177.6 (6)	C37'—C38'—C39'—C40'	57.1 (9)
C31—C32—C33—C34	−55.9 (9)	C44'—C38'—C39'—C41'	−53.0 (8)
O7—C33—C34—C35	177.7 (5)	C37'—C38'—C39'—C41'	−176.1 (7)
C32—C33—C34—C35	56.8 (8)	C41'—C39'—C40'—C49'	−57.7 (9)
C33—C34—C35—C36	177.3 (6)	C38'—C39'—C40'—C49'	67.0 (9)
C33—C34—C35—C40	−56.3 (8)	C41'—C39'—C40'—C31'	61.9 (8)
C34—C35—C36—C37	69.5 (8)	C38'—C39'—C40'—C31'	−173.3 (6)
C40—C35—C36—C37	−57.8 (9)	C41'—C39'—C40'—C35'	177.5 (6)
C35—C36—C37—C38	55.3 (9)	C38'—C39'—C40'—C35'	−57.8 (8)
C36—C37—C38—C39	−53.3 (9)	C32'—C31'—C40'—C49'	−170.6 (6)
C36—C37—C38—C44	−175.8 (6)	C32'—C31'—C40'—C39'	64.6 (8)
C37—C38—C39—C41	−174.9 (6)	C32'—C31'—C40'—C35'	−54.6 (8)
C44—C38—C39—C41	−51.9 (8)	C34'—C35'—C40'—C49'	166.4 (7)
C37—C38—C39—C40	53.8 (9)	C36'—C35'—C40'—C49'	−70.5 (9)
C44—C38—C39—C40	176.7 (6)	C34'—C35'—C40'—C39'	−66.7 (8)
C36—C35—C40—C49	−65.3 (8)	C36'—C35'—C40'—C39'	56.4 (8)
C34—C35—C40—C49	169.2 (6)	C34'—C35'—C40'—C31'	54.1 (9)
C36—C35—C40—C31	178.7 (6)	C36'—C35'—C40'—C31'	177.2 (6)
C34—C35—C40—C31	53.2 (8)	C40'—C39'—C41'—C42'	176.7 (6)
C36—C35—C40—C39	55.7 (8)	C38'—C39'—C41'—C42'	50.5 (8)
C34—C35—C40—C39	−69.8 (8)	C39'—C41'—C42'—C43'	−55.7 (9)
C32—C31—C40—C49	−171.0 (6)	C41'—C42'—C43'—C48'	−64.2 (8)
C32—C31—C40—C35	−53.5 (9)	C41'—C42'—C43'—C47'	166.3 (6)
C32—C31—C40—C39	67.5 (8)	C41'—C42'—C43'—C44'	56.9 (8)
C41—C39—C40—C49	−61.6 (8)	C37'—C38'—C44'—C45'	−56.1 (10)
C38—C39—C40—C49	67.1 (8)	C39'—C38'—C44'—C45'	−177.0 (7)
C41—C39—C40—C35	177.9 (6)	C37'—C38'—C44'—C43'	−176.7 (6)
C38—C39—C40—C35	−53.4 (8)	C39'—C38'—C44'—C43'	62.4 (9)
C41—C39—C40—C31	58.2 (8)	C42'—C43'—C44'—C38'	−63.0 (8)
C38—C39—C40—C31	−173.2 (6)	C48'—C43'—C44'—C38'	57.2 (9)
C38—C39—C41—C42	52.6 (9)	C47'—C43'—C44'—C38'	175.9 (6)
C40—C39—C41—C42	−177.6 (7)	C42'—C43'—C44'—C45'	168.8 (6)
C39—C41—C42—C43	−55.7 (9)	C48'—C43'—C44'—C45'	−71.0 (8)
C41—C42—C43—C48	−65.9 (8)	C47'—C43'—C44'—C45'	47.7 (7)
C41—C42—C43—C47	165.1 (6)	C38'—C44'—C45'—C46'	−162.7 (7)
C41—C42—C43—C44	55.3 (8)	C43'—C44'—C45'—C46'	−35.8 (9)
C48—C43—C44—C45	−70.6 (8)	C44'—C45'—C46'—C47'	10.0 (9)
C42—C43—C44—C45	168.0 (7)	C42'—C43'—C47'—C50'	83.9 (8)
C47—C43—C44—C45	45.2 (7)	C48'—C43'—C47'—C50'	−45.2 (8)
C48—C43—C44—C38	62.6 (8)	C44'—C43'—C47'—C50'	−164.2 (6)
C42—C43—C44—C38	−58.8 (8)	C42'—C43'—C47'—C46'	−152.4 (6)
C47—C43—C44—C38	178.4 (6)	C48'—C43'—C47'—C46'	78.5 (7)
C37—C38—C44—C45	−50.2 (9)	C44'—C43'—C47'—C46'	−40.5 (7)
C39—C38—C44—C45	−174.6 (6)	C45'—C46'—C47'—C50'	148.6 (7)
C37—C38—C44—C43	−176.8 (6)	C45'—C46'—C47'—C43'	19.6 (8)
C39—C38—C44—C43	58.7 (8)	C43'—C47'—C50'—C52'	176.7 (6)
C43—C44—C45—C46	−34.3 (8)	C46'—C47'—C50'—C52'	57.3 (8)
C38—C44—C45—C46	−165.0 (7)	C43'—C47'—C50'—C51'	−57.8 (8)
C44—C45—C46—C47	9.3 (8)	C46'—C47'—C50'—C51'	−177.2 (6)
C48—C43—C47—C46	78.6 (6)	C51'—C50'—C52'—C53'	60.8 (8)
C42—C43—C47—C46	−151.7 (6)	C47'—C50'—C52'—C53'	−173.6 (6)
C44—C43—C47—C46	−38.1 (7)	C50'—C52'—C53'—C54'	−94.1 (8)
C48—C43—C47—C50	−46.0 (8)	C52'—C53'—C54'—O3'	−39.2 (11)
C42—C43—C47—C50	83.7 (8)	C52'—C53'—C54'—O4'	143.5 (7)
C44—C43—C47—C50	−162.7 (6)	C2'—C3'—O5'—C1L'	−160.7 (6)
C45—C46—C47—C43	18.6 (8)	C4'—C3'—O5'—C1L'	81.0 (7)
C45—C46—C47—C50	148.0 (6)	C3'—O5'—C1L'—O6'	8.0 (10)
C43—C47—C50—C51	−56.0 (8)	C3'—O5'—C1L'—C2L'	−170.5 (5)
C46—C47—C50—C51	−177.9 (6)	O6'—C1L'—C2L'—C3L'	1.2 (11)
C43—C47—C50—C52	−179.3 (6)	O5'—C1L'—C2L'—C3L'	179.7 (6)
C46—C47—C50—C52	58.8 (8)	O6'—C1L'—C2L'—C7L'	−176.8 (7)
C51—C50—C52—C53	64.6 (8)	O5'—C1L'—C2L'—C7L'	1.7 (10)
C47—C50—C52—C53	−169.7 (6)	C7L'—C2L'—C3L'—C4L'	−1.5 (11)
C50—C52—C53—C54	−93.7 (8)	C1L'—C2L'—C3L'—C4L'	−179.5 (6)
C52—C53—C54—O3	−34.7 (11)	C2L'—C3L'—C4L'—C5L'	0.6 (11)
C52—C53—C54—O4	144.9 (7)	C3L'—C4L'—C5L'—C6L'	0.6 (11)
C4—C3—O5—C1L	95.5 (8)	C3L'—C4L'—C5L'—C8L'	178.2 (7)
C2—C3—O5—C1L	−140.5 (7)	C4L'—C5L'—C6L'—C7L'	−1.1 (11)
C3—O5—C1L—O6	0.3 (11)	C8L'—C5L'—C6L'—C7L'	−178.7 (7)
C3—O5—C1L—C2L	176.9 (6)	C5L'—C6L'—C7L'—C2L'	0.3 (11)
O6—C1L—C2L—C7L	166.9 (7)	C3L'—C2L'—C7L'—C6L'	1.1 (11)
O5—C1L—C2L—C7L	−9.6 (10)	C1L'—C2L'—C7L'—C6L'	178.9 (6)
O6—C1L—C2L—C3L	−16.9 (11)	C6L'—C5L'—C8L'—O8'	10.4 (12)
O5—C1L—C2L—C3L	166.6 (6)	C4L'—C5L'—C8L'—O8'	−167.1 (8)
C7L—C2L—C3L—C4L	−0.5 (10)	C6L'—C5L'—C8L'—O7'	−164.5 (7)
C1L—C2L—C3L—C4L	−176.8 (6)	C4L'—C5L'—C8L'—O7'	17.9 (10)
C2L—C3L—C4L—C5L	0.4 (11)	O8'—C8L'—O7'—C33'	2.6 (12)
C3L—C4L—C5L—C6L	−1.2 (11)	C5L'—C8L'—O7'—C33'	177.5 (6)
C3L—C4L—C5L—C8L	−175.9 (7)	C34'—C33'—O7'—C8L'	135.6 (7)
C4L—C5L—C6L—C7L	2.1 (10)	C32'—C33'—O7'—C8L'	−107.7 (7)
C8L—C5L—C6L—C7L	177.4 (6)	C5S—N1S—C1S—C2S	−2.9 (13)
C3L—C2L—C7L—C6L	1.4 (10)	N1S—C1S—C2S—C3S	0.2 (14)
C1L—C2L—C7L—C6L	177.5 (6)	C1S—C2S—C3S—C4S	1.8 (13)
C5L—C6L—C7L—C2L	−2.3 (11)	C2S—C3S—C4S—C5S	−1.0 (12)
C4L—C5L—C8L—O8	179.0 (7)	C1S—N1S—C5S—C4S	3.6 (11)
C6L—C5L—C8L—O8	4.2 (11)	C3S—C4S—C5S—N1S	−1.7 (12)
C4L—C5L—C8L—O7	−0.7 (10)	C10S—N2S—C6S—C7S	1.9 (12)
C6L—C5L—C8L—O7	−175.6 (6)	N2S—C6S—C7S—C8S	0.2 (13)
O8—C8L—O7—C33	−8.9 (11)	C6S—C7S—C8S—C9S	−0.6 (12)
C5L—C8L—O7—C33	170.9 (6)	C7S—C8S—C9S—C10S	−1.1 (11)
C34—C33—O7—C8L	152.4 (6)	C6S—N2S—C10S—C9S	−3.7 (12)
C32—C33—O7—C8L	−84.0 (8)	C8S—C9S—C10S—N2S	3.3 (12)
C10'—C1'—C2'—C3'	60.4 (8)	C15S—N3S—C11S—C12S	−0.8 (12)
C1'—C2'—C3'—O5'	−176.5 (5)	N3S—C11S—C12S—C13S	0.4 (13)
C1'—C2'—C3'—C4'	−58.6 (8)	C11S—C12S—C13S—C14S	1.3 (14)
O5'—C3'—C4'—C5'	174.8 (6)	C12S—C13S—C14S—C15S	−2.6 (14)
C2'—C3'—C4'—C5'	58.4 (8)	C11S—N3S—C15S—C14S	−0.5 (13)
C3'—C4'—C5'—C6'	177.7 (6)	C13S—C14S—C15S—N3S	2.2 (14)
C3'—C4'—C5'—C10'	−56.1 (8)	C20S—N4S—C16S—C17S	−0.7 (11)
C4'—C5'—C6'—C7'	72.1 (8)	N4S—C16S—C17S—C18S	0.1 (13)
C10'—C5'—C6'—C7'	−55.1 (8)	C16S—C17S—C18S—C19S	−1.2 (13)
C5'—C6'—C7'—C8'	52.7 (8)	C17S—C18S—C19S—C20S	2.8 (13)
C6'—C7'—C8'—C14'	−173.1 (5)	C16S—N4S—C20S—C19S	2.5 (12)
C6'—C7'—C8'—C9'	−52.1 (8)	C18S—C19S—C20S—N4S	−3.6 (13)

(52Py180K) bis(23-carboxy-24-nor-5beta-cholan-3alpha-yl)terephtalate

Crystal data

C56H82O8·2(C5H5N)	F(000) = 566
Mr = 1041.42	Dx = 1.182 Mg m^−3
Triclinic, P1	Melting point: 285 K
a = 6.8044 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8870 (9) Å	Cell parameters from 2630 reflections
c = 17.0661 (11) Å	θ = 3.0–25.1°
α = 94.431 (6)°	µ = 0.08 mm^−1
β = 97.935 (6)°	T = 180 K
γ = 97.341 (5)°	Plate, colourless
V = 1463.14 (18) Å^3	0.40 × 0.40 × 0.20 mm
Z = 1

Data collection

Kuma KM4CCD κ-geometry diffractometer	3150 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.037
Graphite monochromator	θmax = 25.1°, θmin = 3.0°
ω scans	h = −8→8
11263 measured reflections	k = −15→15
5162 independent reflections	l = −11→20

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.050	Riding
wR(F^2) = 0.124	w = 1/[σ^2(Fo^2) + (0.066P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.93	(Δ/σ)max < 0.001
5162 reflections	Δρmax = 0.20 e Å^−3
673 parameters	Δρmin = −0.18 e Å^−3
77 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0 (10)

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. 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 > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	2.0073 (10)	0.9125 (5)	0.6240 (3)	0.073 (2)
H1A	2.1007	0.9180	0.5866	0.088*
H1B	2.0568	0.8704	0.6643	0.088*
C2	1.8061 (11)	0.8584 (5)	0.5815 (3)	0.0732 (19)
H2A	1.7144	0.8485	0.6192	0.088*
H2B	1.8206	0.7905	0.5575	0.088*
C3	1.7239 (8)	0.9229 (4)	0.5189 (3)	0.0513 (14)
H3A	1.8107	0.9283	0.4791	0.062*
C4	1.7065 (7)	1.0316 (4)	0.5546 (3)	0.0389 (11)
H4A	1.6090	1.0260	0.5902	0.047*
H4B	1.6594	1.0724	0.5129	0.047*
C5	1.9038 (7)	1.0877 (4)	0.5997 (3)	0.0417 (12)
H5A	1.9948	1.0953	0.5616	0.050*
C6	1.8867 (9)	1.1977 (4)	0.6344 (3)	0.0622 (15)
H6A	1.8210	1.2346	0.5939	0.075*
H6B	2.0189	1.2351	0.6516	0.075*
C7	1.7701 (8)	1.1960 (4)	0.7047 (3)	0.0569 (14)
H7A	1.6327	1.1677	0.6859	0.068*
H7B	1.7733	1.2666	0.7278	0.068*
C8	1.8545 (7)	1.1309 (4)	0.7685 (3)	0.0465 (13)
H8A	1.9867	1.1644	0.7909	0.056*
C9	1.8704 (8)	1.0202 (4)	0.7330 (3)	0.0477 (13)
H9A	1.7395	0.9812	0.7160	0.057*	0.50
H9B	1.7369	0.9980	0.7055	0.057*	0.50
C10	1.9977 (8)	1.0230 (5)	0.6632 (3)	0.0561 (15)
C11	1.9811 (17)	0.9712 (9)	0.8024 (5)	0.046 (3)*	0.50
H11A	2.1074	1.0139	0.8213	0.055*	0.50
H11B	2.0068	0.9024	0.7845	0.055*	0.50
C11'	1.8949 (17)	0.9329 (8)	0.7927 (6)	0.048 (3)*	0.50
H11C	2.0332	0.9400	0.8161	0.058*	0.50
H11D	1.8621	0.8650	0.7630	0.058*	0.50
C12	1.8546 (16)	0.9636 (8)	0.8706 (6)	0.041 (3)*	0.50
H12A	1.9282	0.9335	0.9131	0.049*	0.50
H12B	1.7344	0.9156	0.8518	0.049*	0.50
C12'	1.7657 (18)	0.9365 (8)	0.8605 (6)	0.048 (3)*	0.50
H12C	1.8058	0.8898	0.8990	0.058*	0.50
H12D	1.6268	0.9150	0.8395	0.058*	0.50
C13	1.8015 (8)	1.0590 (4)	0.9027 (3)	0.0526 (14)
C14	1.7271 (7)	1.1225 (3)	0.8349 (3)	0.0389 (11)
H14A	1.6006	1.0842	0.8102	0.047*
C15	1.6767 (10)	1.2221 (4)	0.8765 (3)	0.0733 (18)
H15A	1.5723	1.2494	0.8439	0.088*
H15B	1.7921	1.2751	0.8882	0.088*
C16	1.6053 (9)	1.1876 (4)	0.9532 (3)	0.0626 (15)
H16A	1.4655	1.1928	0.9521	0.075*
H16B	1.6796	1.2311	0.9986	0.075*
C17	1.6430 (7)	1.0718 (3)	0.9574 (3)	0.0441 (11)
H17A	1.5218	1.0291	0.9318	0.053*
C18	2.0101 (15)	1.1382 (8)	0.9461 (6)	0.043 (2)*	0.50
H18A	2.1150	1.1451	0.9121	0.051*	0.50
H18B	2.0623	1.1100	0.9953	0.051*	0.50
H18C	1.9757	1.2081	0.9605	0.051*	0.50
C18'	2.0038 (18)	1.0758 (10)	0.9473 (7)	0.061 (3)*	0.50
H18D	2.0998	1.0673	0.9103	0.073*	0.50
H18E	2.0134	1.0239	0.9862	0.073*	0.50
H18F	2.0338	1.1461	0.9761	0.073*	0.50
C19	2.2091 (16)	1.0405 (10)	0.6988 (7)	0.055 (3)*	0.50
H19A	2.2781	1.0226	0.6539	0.066*	0.50
H19B	2.2341	0.9943	0.7410	0.066*	0.50
H19C	2.2523	1.1137	0.7207	0.066*	0.50
C19'	2.2224 (15)	1.0929 (9)	0.6888 (6)	0.044 (3)*	0.50
H19D	2.2939	1.0888	0.6429	0.053*	0.50
H19E	2.2960	1.0648	0.7341	0.053*	0.50
H19F	2.2089	1.1662	0.7044	0.053*	0.50
C20	1.6763 (9)	1.0408 (5)	1.0438 (3)	0.0575 (15)
H20A	1.7797	1.0950	1.0699	0.069*
C21	1.7665 (15)	0.9468 (7)	1.0557 (6)	0.046 (2)*	0.50
H21A	1.7633	0.9214	1.1082	0.055*	0.50
H21B	1.9066	0.9613	1.0474	0.055*	0.50
H21C	1.6996	0.8905	1.0153	0.055*	0.50
C21'	1.6609 (18)	0.9116 (8)	1.0410 (7)	0.062 (3)*	0.50
H21D	1.7868	0.8980	1.0230	0.074*	0.50
H21E	1.5451	0.8772	1.0031	0.074*	0.50
H21F	1.6511	0.8868	1.0933	0.074*	0.50
C22	1.4985 (8)	1.0604 (5)	1.0841 (3)	0.0614 (14)
H22A	1.3819	1.0172	1.0551	0.074*
H22B	1.4780	1.1324	1.0808	0.074*
C23	1.5144 (9)	1.0376 (5)	1.1713 (3)	0.0628 (16)
H23A	1.6462	1.0639	1.1989	0.075*
H23B	1.4888	0.9634	1.1755	0.075*
C24	1.3632 (10)	1.0928 (5)	1.2060 (3)	0.0598 (16)
O1	1.1849 (6)	1.0580 (3)	1.1985 (2)	0.0762 (12)
O2	1.4379 (6)	1.1860 (3)	1.2438 (2)	0.0806 (13)
H2O	1.3040	1.2395	1.2561	0.097*
C31	0.2433 (8)	0.4757 (4)	0.0975 (3)	0.0487 (14)
H31A	0.1558	0.4571	0.1353	0.058*
H31B	0.2690	0.4117	0.0707	0.058*
C32	0.4406 (8)	0.5342 (4)	0.1424 (3)	0.0500 (13)
H32A	0.5345	0.5479	0.1060	0.060*
H32B	0.4966	0.4919	0.1812	0.060*
C33	0.4027 (8)	0.6368 (4)	0.1827 (3)	0.0535 (15)
H33A	0.3183	0.6228	0.2224	0.064*
C34	0.3066 (10)	0.7020 (4)	0.1235 (3)	0.0662 (18)
H34A	0.3917	0.7178	0.0843	0.079*
H34B	0.2835	0.7670	0.1497	0.079*
C35	0.091 (2)	0.6330 (10)	0.0806 (8)	0.049 (5)*	0.50
H35A	0.0118	0.6127	0.1208	0.059*	0.50
C35'	0.130 (2)	0.6539 (10)	0.0777 (8)	0.052 (5)*	0.50
H35B	0.0351	0.6442	0.1141	0.062*	0.50
C36	−0.0304 (16)	0.6927 (8)	0.0202 (6)	0.048 (3)*	0.50
H36A	−0.0538	0.7577	0.0462	0.057*	0.50
H36B	−0.1583	0.6511	0.0018	0.057*	0.50
C36'	0.0566 (18)	0.7336 (9)	0.0255 (6)	0.058 (3)*	0.50
H36C	0.0710	0.8004	0.0564	0.069*	0.50
H36D	−0.0831	0.7133	0.0055	0.069*	0.50
C37	0.0769 (17)	0.7152 (8)	−0.0500 (6)	0.048 (3)*	0.50
H37A	0.1685	0.7787	−0.0337	0.057*	0.50
H37B	−0.0237	0.7324	−0.0902	0.057*	0.50
C37'	0.1729 (18)	0.7453 (8)	−0.0438 (6)	0.054 (3)*	0.50
H37C	0.3138	0.7652	−0.0259	0.065*	0.50
H37D	0.1252	0.7957	−0.0776	0.065*	0.50
C38	0.1861 (18)	0.6445 (9)	−0.0908 (6)	0.044 (3)*	0.50
H38A	0.0716	0.6020	−0.1219	0.053*	0.50
C38'	0.1195 (18)	0.6146 (8)	−0.0925 (5)	0.036 (3)*	0.50
H38B	−0.0190	0.5855	−0.1071	0.044*	0.50
C39	0.2480 (8)	0.5575 (4)	−0.0353 (3)	0.0438 (12)
H39A	0.3800	0.5872	−0.0097	0.053*
C40	0.1344 (8)	0.5393 (4)	0.0358 (3)	0.0485 (14)
C41	0.2861 (8)	0.4561 (4)	−0.0814 (3)	0.0502 (13)
H41A	0.1601	0.4131	−0.1004	0.060*
H41B	0.3637	0.4174	−0.0458	0.060*
C42	0.3977 (7)	0.4783 (4)	−0.1523 (3)	0.0455 (13)
H42A	0.4080	0.4126	−0.1810	0.055*
H42B	0.5313	0.5123	−0.1325	0.055*
C43	0.2940 (7)	0.5464 (4)	−0.2090 (3)	0.0441 (13)
C44	0.3073 (17)	0.6590 (8)	−0.1569 (5)	0.034 (3)*	0.50
H44A	0.4396	0.6973	−0.1421	0.041*	0.50
C44'	0.2409 (17)	0.6353 (8)	−0.1602 (6)	0.034 (3)*	0.50
H44B	0.3694	0.6544	−0.1278	0.041*	0.50
C45	0.1640 (17)	0.7060 (8)	−0.2235 (6)	0.049 (3)*	0.50
H45A	0.1602	0.7796	−0.2112	0.058*	0.50
H45B	0.0303	0.6685	−0.2331	0.058*	0.50
C45'	0.2554 (19)	0.7357 (8)	−0.2146 (6)	0.055 (3)*	0.50
H45C	0.3256	0.7977	−0.1830	0.065*	0.50
H45D	0.1235	0.7494	−0.2351	0.065*	0.50
C46	0.2830 (17)	0.6827 (8)	−0.2933 (6)	0.045 (3)*	0.50
H46A	0.3682	0.7454	−0.3008	0.054*	0.50
H46B	0.1926	0.6607	−0.3418	0.054*	0.50
C46'	0.3689 (18)	0.7070 (8)	−0.2836 (6)	0.051 (3)*	0.50
H46C	0.4897	0.7553	−0.2814	0.061*	0.50
H46D	0.2868	0.7080	−0.3339	0.061*	0.50
C47	0.4175 (7)	0.5934 (4)	−0.2713 (3)	0.0461 (12)
H47A	0.5497	0.6236	−0.2462	0.055*	0.50
H47B	0.5531	0.6045	−0.2444	0.055*	0.50
C48	0.0925 (8)	0.4863 (6)	−0.2510 (3)	0.0744 (19)
H48A	0.0169	0.4558	−0.2114	0.089*
H48B	0.1170	0.4304	−0.2892	0.089*
H48C	0.0150	0.5340	−0.2801	0.089*
C49	−0.0747 (8)	0.4730 (6)	0.0091 (3)	0.085 (2)
H49A	−0.1520	0.4812	0.0530	0.102*
H49B	−0.0588	0.3990	−0.0021	0.102*
H49C	−0.1430	0.4971	−0.0391	0.102*
C50	0.4281 (7)	0.5270 (4)	−0.3486 (3)	0.0438 (12)
H50A	0.2943	0.5096	−0.3769	0.053*
C51	0.5107 (7)	0.4253 (4)	−0.3351 (3)	0.0474 (12)
H51A	0.5282	0.3913	−0.3866	0.057*
H51B	0.4179	0.3789	−0.3098	0.057*
H51C	0.6396	0.4398	−0.3000	0.057*
C52	0.5541 (8)	0.5915 (4)	−0.4010 (3)	0.0532 (13)
H52A	0.6901	0.6059	−0.3746	0.064*
H52B	0.5051	0.6576	−0.4061	0.064*
C53	0.5527 (8)	0.5372 (4)	−0.4847 (3)	0.0516 (14)
H53A	0.5578	0.5901	−0.5213	0.062*
H53B	0.4277	0.4918	−0.5000	0.062*
C54	0.7206 (9)	0.4731 (5)	−0.4931 (3)	0.0533 (14)
O3	0.8887 (6)	0.4972 (4)	−0.4608 (2)	0.0811 (13)
O4	0.6615 (6)	0.3865 (3)	−0.5426 (2)	0.0624 (10)
H4O	0.8029	0.3268	−0.5466	0.075*
O5	1.5284 (6)	0.8691 (3)	0.4831 (2)	0.0741 (13)
O6	1.5617 (5)	0.9339 (3)	0.3666 (2)	0.0639 (11)
C1L	1.4641 (8)	0.8839 (4)	0.4068 (3)	0.0517 (14)
C2L	1.2535 (8)	0.8309 (4)	0.3799 (3)	0.0500 (14)
C3L	1.1647 (8)	0.8475 (4)	0.3059 (3)	0.0568 (15)
H3LA	1.2382	0.8913	0.2737	0.068*
C4L	0.9690 (9)	0.8010 (4)	0.2769 (3)	0.0577 (15)
H4LA	0.9080	0.8127	0.2247	0.069*
C5L	0.8620 (8)	0.7376 (4)	0.3238 (3)	0.0465 (13)
C6L	0.9570 (8)	0.7223 (4)	0.3997 (3)	0.0530 (14)
H6LA	0.8857	0.6792	0.4330	0.064*
C7L	1.1504 (8)	0.7674 (4)	0.4270 (3)	0.0522 (14)
H7LA	1.2143	0.7552	0.4786	0.063*
C8L	0.6570 (9)	0.6850 (4)	0.2962 (3)	0.0518 (14)
O7	0.5940 (6)	0.6959 (3)	0.2201 (2)	0.0763 (13)
O8	0.5577 (6)	0.6349 (3)	0.3369 (2)	0.0691 (12)
N1S	1.1780 (8)	1.3140 (4)	1.2679 (3)	0.0588 (12)
C1S	0.9871 (11)	1.2906 (5)	1.2347 (3)	0.0678 (17)
H1SA	0.9448	1.2252	1.2022	0.081*
C2S	0.8487 (11)	1.3570 (6)	1.2440 (4)	0.0793 (19)
H2SA	0.7121	1.3384	1.2190	0.095*
C3S	0.9084 (11)	1.4498 (5)	1.2901 (4)	0.0738 (18)
H3SA	0.8140	1.4971	1.2991	0.089*
C4S	1.1048 (10)	1.4751 (5)	1.3234 (3)	0.0620 (16)
H4SA	1.1504	1.5411	1.3548	0.074*
C5S	1.2344 (9)	1.4061 (5)	1.3116 (3)	0.0559 (15)
H5SA	1.3722	1.4246	1.3352	0.067*
N2S	0.9283 (7)	0.2582 (4)	−0.5608 (3)	0.0555 (12)
C6S	1.1203 (10)	0.2788 (5)	−0.5269 (3)	0.0577 (15)
H6SA	1.1622	0.3430	−0.4929	0.069*
C7S	1.2576 (9)	0.2132 (5)	−0.5387 (4)	0.0646 (16)
H7SA	1.3932	0.2304	−0.5123	0.078*
C8S	1.1988 (10)	0.1224 (5)	−0.5871 (4)	0.0639 (17)
H8SA	1.2955	0.0771	−0.5977	0.077*
C9S	1.0027 (9)	0.0974 (4)	−0.6221 (3)	0.0601 (16)
H9SA	0.9576	0.0328	−0.6552	0.072*
C10S	0.8726 (9)	0.1678 (4)	−0.6075 (3)	0.0520 (14)
H10A	0.7351	0.1522	−0.6320	0.062*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.096 (5)	0.093 (5)	0.050 (3)	0.068 (4)	0.020 (3)	0.017 (3)
C2	0.124 (6)	0.048 (3)	0.059 (4)	0.029 (4)	0.040 (4)	0.007 (3)
C3	0.053 (3)	0.046 (3)	0.049 (3)	−0.016 (3)	0.011 (3)	−0.006 (3)
C4	0.032 (3)	0.045 (3)	0.038 (3)	0.002 (2)	0.002 (2)	0.008 (2)
C5	0.037 (3)	0.049 (3)	0.037 (3)	−0.004 (2)	0.009 (2)	0.001 (2)
C6	0.077 (4)	0.052 (3)	0.051 (3)	−0.017 (3)	0.017 (3)	−0.005 (3)
C7	0.087 (4)	0.032 (3)	0.055 (3)	0.005 (3)	0.024 (3)	0.004 (2)
C8	0.032 (3)	0.059 (3)	0.044 (3)	0.001 (2)	−0.002 (2)	−0.003 (3)
C9	0.057 (4)	0.054 (3)	0.039 (3)	0.032 (3)	0.005 (2)	0.010 (2)
C10	0.036 (3)	0.086 (4)	0.046 (3)	0.018 (3)	0.003 (3)	0.002 (3)
C13	0.045 (3)	0.076 (4)	0.043 (3)	0.032 (3)	0.005 (2)	0.007 (3)
C14	0.039 (3)	0.034 (3)	0.040 (3)	0.003 (2)	−0.004 (2)	0.000 (2)
C15	0.119 (5)	0.041 (3)	0.068 (4)	0.015 (3)	0.038 (4)	0.002 (3)
C16	0.082 (4)	0.052 (3)	0.061 (3)	0.013 (3)	0.028 (3)	0.010 (3)
C17	0.046 (3)	0.040 (3)	0.046 (3)	0.013 (2)	−0.001 (2)	0.003 (2)
C20	0.064 (4)	0.069 (4)	0.043 (3)	0.023 (3)	0.002 (3)	0.012 (3)
C22	0.073 (4)	0.067 (4)	0.047 (3)	0.019 (3)	0.014 (3)	0.003 (3)
C23	0.073 (4)	0.066 (4)	0.051 (3)	0.009 (3)	0.013 (3)	0.010 (3)
C24	0.067 (4)	0.066 (4)	0.045 (3)	0.004 (4)	0.008 (3)	0.012 (3)
O1	0.069 (3)	0.072 (3)	0.088 (3)	−0.001 (2)	0.022 (2)	0.007 (2)
O2	0.077 (3)	0.069 (3)	0.092 (3)	−0.002 (2)	0.021 (3)	−0.011 (3)
C31	0.056 (3)	0.047 (3)	0.040 (3)	0.001 (3)	0.008 (3)	−0.001 (2)
C32	0.047 (3)	0.066 (4)	0.036 (3)	0.007 (3)	0.001 (2)	0.013 (3)
C33	0.057 (4)	0.064 (4)	0.033 (3)	−0.014 (3)	0.010 (3)	−0.002 (3)
C34	0.113 (5)	0.049 (3)	0.043 (3)	0.019 (4)	0.031 (4)	0.000 (3)
C39	0.046 (3)	0.051 (3)	0.032 (3)	0.015 (2)	−0.008 (2)	0.000 (2)
C40	0.042 (3)	0.068 (4)	0.032 (3)	0.013 (3)	−0.005 (2)	−0.005 (3)
C41	0.063 (4)	0.046 (3)	0.041 (3)	0.010 (3)	0.007 (3)	−0.001 (2)
C42	0.056 (3)	0.043 (3)	0.040 (3)	0.022 (3)	0.004 (2)	−0.003 (2)
C43	0.046 (3)	0.060 (3)	0.028 (2)	0.021 (3)	−0.005 (2)	0.003 (2)
C47	0.058 (3)	0.045 (3)	0.037 (3)	0.017 (2)	0.002 (2)	0.004 (2)
C48	0.044 (3)	0.144 (6)	0.035 (3)	0.021 (4)	−0.001 (3)	0.008 (3)
C49	0.039 (3)	0.163 (7)	0.046 (3)	0.008 (4)	0.001 (3)	−0.011 (4)
C50	0.040 (3)	0.049 (3)	0.040 (3)	0.004 (2)	0.001 (2)	−0.001 (2)
C51	0.054 (3)	0.040 (3)	0.049 (3)	0.008 (2)	0.013 (2)	0.000 (2)
C52	0.072 (4)	0.043 (3)	0.042 (3)	0.003 (3)	0.009 (3)	−0.001 (2)
C53	0.057 (3)	0.061 (3)	0.037 (3)	0.001 (3)	0.011 (3)	0.013 (3)
C54	0.055 (4)	0.061 (4)	0.041 (3)	−0.004 (3)	0.009 (3)	0.006 (3)
O3	0.048 (3)	0.107 (3)	0.080 (3)	0.003 (2)	−0.004 (2)	−0.011 (3)
O4	0.059 (3)	0.058 (2)	0.064 (2)	−0.003 (2)	0.005 (2)	−0.006 (2)
O5	0.078 (3)	0.084 (3)	0.045 (2)	−0.044 (2)	0.019 (2)	−0.014 (2)
O6	0.050 (2)	0.074 (3)	0.066 (2)	−0.012 (2)	0.014 (2)	0.018 (2)
C1L	0.054 (4)	0.049 (3)	0.046 (3)	−0.012 (3)	0.017 (3)	−0.012 (3)
C2L	0.063 (4)	0.047 (3)	0.036 (3)	−0.007 (3)	0.020 (3)	−0.011 (2)
C3L	0.062 (4)	0.055 (4)	0.051 (4)	−0.011 (3)	0.024 (3)	−0.006 (3)
C4L	0.067 (4)	0.057 (4)	0.044 (3)	−0.014 (3)	0.018 (3)	−0.007 (3)
C5L	0.049 (3)	0.045 (3)	0.039 (3)	−0.013 (3)	0.013 (3)	−0.015 (2)
C6L	0.057 (4)	0.053 (3)	0.043 (3)	−0.017 (3)	0.016 (3)	−0.005 (3)
C7L	0.056 (4)	0.051 (3)	0.043 (3)	−0.009 (3)	0.010 (3)	−0.009 (3)
C8L	0.063 (4)	0.043 (3)	0.046 (3)	−0.004 (3)	0.011 (3)	−0.006 (3)
O7	0.083 (3)	0.098 (3)	0.032 (2)	−0.039 (3)	0.006 (2)	−0.002 (2)
O8	0.056 (3)	0.095 (3)	0.047 (2)	−0.020 (2)	−0.001 (2)	0.019 (2)
N1S	0.063 (3)	0.057 (3)	0.056 (3)	0.002 (3)	0.013 (3)	0.007 (2)
C1S	0.075 (5)	0.054 (4)	0.064 (4)	−0.019 (4)	0.003 (4)	0.009 (3)
C2S	0.064 (5)	0.068 (5)	0.102 (5)	−0.003 (4)	0.001 (4)	0.027 (4)
C3S	0.068 (5)	0.058 (4)	0.095 (5)	0.014 (4)	0.011 (4)	0.006 (4)
C4S	0.066 (5)	0.060 (4)	0.060 (4)	0.007 (3)	0.009 (3)	0.009 (3)
C5S	0.058 (4)	0.054 (4)	0.052 (3)	−0.002 (3)	0.006 (3)	0.005 (3)
N2S	0.066 (3)	0.056 (3)	0.048 (3)	0.008 (2)	0.019 (3)	0.009 (2)
C6S	0.062 (4)	0.058 (4)	0.052 (3)	0.000 (3)	0.011 (3)	0.008 (3)
C7S	0.048 (4)	0.072 (4)	0.070 (4)	−0.008 (3)	0.008 (3)	0.010 (4)
C8S	0.056 (4)	0.064 (4)	0.079 (4)	0.011 (3)	0.025 (4)	0.018 (4)
C9S	0.074 (5)	0.053 (4)	0.052 (3)	0.000 (3)	0.014 (3)	0.003 (3)
C10S	0.061 (4)	0.055 (4)	0.039 (3)	0.003 (3)	0.008 (3)	0.003 (3)

Geometric parameters (Å, º)

C1—C2	1.513 (9)	C36—H36B	0.9600
C1—C10	1.539 (8)	C36'—C37'	1.518 (13)
C1—H1A	0.9603	C36'—H36C	0.9600
C1—H1B	0.9600	C36'—H36D	0.9600
C2—C3	1.495 (8)	C37—C38	1.444 (12)
C2—H2A	0.9602	C37—H37A	0.9600
C2—H2B	0.9599	C37—H37B	0.9600
C3—O5	1.448 (6)	C37'—C38'	1.790 (13)
C3—C4	1.509 (7)	C37'—H37C	0.9600
C3—H3A	0.9601	C37'—H37D	0.9600
C4—C5	1.517 (6)	C38—C44	1.496 (13)
C4—H4A	0.9599	C38—C39	1.583 (11)
C4—H4B	0.9601	C38—H38A	0.9600
C5—C6	1.518 (7)	C38'—C39	1.517 (10)
C5—C10	1.537 (7)	C38'—C44'	1.530 (13)
C5—H5A	0.9597	C38'—H38B	0.9600
C6—C7	1.527 (7)	C39—C41	1.542 (6)
C6—H6A	0.9599	C39—C40	1.543 (7)
C6—H6B	0.9601	C39—H39A	0.9600
C7—C8	1.520 (7)	C40—C49	1.554 (7)
C7—H7A	0.9602	C41—C42	1.541 (6)
C7—H7B	0.9600	C41—H41A	0.9600
C8—C14	1.520 (6)	C41—H41B	0.9599
C8—C9	1.528 (6)	C42—C43	1.520 (6)
C8—H8A	0.9601	C42—H42A	0.9599
C9—C11	1.537 (10)	C42—H42B	0.9600
C9—C10	1.566 (7)	C43—C44'	1.476 (11)
C9—C11'	1.586 (10)	C43—C48	1.537 (7)
C9—H9A	0.9601	C43—C47	1.555 (6)
C9—H9B	0.9600	C43—C44	1.628 (11)
C10—C19	1.464 (12)	C44—C45	1.600 (13)
C10—C19'	1.656 (12)	C44—H44A	0.9600
C11—C12	1.542 (12)	C44'—C45'	1.651 (13)
C11—H11A	0.9600	C44'—H44B	0.9600
C11—H11B	0.9600	C45—C46	1.562 (12)
C11'—C12'	1.548 (13)	C45—H45A	0.9599
C11'—H11C	0.9599	C45—H45B	0.9600
C11'—H11D	0.9600	C45'—C46'	1.542 (13)
C12—C13	1.417 (10)	C45'—H45C	0.9600
C12—H12A	0.9600	C45'—H45D	0.9600
C12—H12B	0.9599	C46—C47	1.595 (10)
C12'—C13	1.658 (11)	C46—H46A	0.9600
C12'—H12C	0.9599	C46—H46B	0.9600
C12'—H12D	0.9599	C46'—C47	1.564 (10)
C13—C18'	1.459 (13)	C46'—H46C	0.9600
C13—C14	1.535 (7)	C46'—H46D	0.9600
C13—C17	1.537 (6)	C47—C50	1.532 (6)
C13—C18	1.681 (11)	C47—H47A	0.9600
C14—C15	1.520 (7)	C47—H47B	0.9599
C14—H14A	0.9599	C48—H48A	0.9800
C15—C16	1.536 (7)	C48—H48B	0.9800
C15—H15A	0.9599	C48—H48C	0.9800
C15—H15B	0.9600	C49—H49A	0.9800
C16—C17	1.552 (7)	C49—H49B	0.9800
C16—H16A	0.9601	C49—H49C	0.9799
C16—H16B	0.9601	C50—C51	1.512 (7)
C17—C20	1.551 (6)	C50—C52	1.539 (6)
C17—H17A	0.9601	C50—H50A	0.9602
C18—H18A	0.9802	C51—H51A	0.9801
C18—H18B	0.9799	C51—H51B	0.9801
C18—H18C	0.9799	C51—H51C	0.9799
C18'—H18D	0.9799	C52—C53	1.540 (6)
C18'—H18E	0.9801	C52—H52A	0.9600
C18'—H18F	0.9801	C52—H52B	0.9601
C19—H19A	0.9799	C53—C54	1.509 (7)
C19—H19B	0.9799	C53—H53A	0.9601
C19—H19C	0.9800	C53—H53B	0.9600
C19'—H19D	0.9800	C54—O3	1.191 (6)
C19'—H19E	0.9801	C54—O4	1.329 (6)
C19'—H19F	0.9799	O4—H4O	1.3120
C20—C21	1.441 (10)	O5—C1L	1.352 (6)
C20—C22	1.511 (7)	O6—C1L	1.188 (6)
C20—C21'	1.651 (11)	C1L—C2L	1.500 (7)
C20—H20A	0.9600	C2L—C3L	1.367 (7)
C21—H21A	0.9801	C2L—C7L	1.385 (6)
C21—H21B	0.9800	C3L—C4L	1.395 (7)
C21—H21C	0.9800	C3L—H3LA	0.9602
C21'—H21D	0.9800	C4L—C5L	1.396 (7)
C21'—H21E	0.9801	C4L—H4LA	0.9603
C21'—H21F	0.9801	C5L—C6L	1.406 (7)
C22—C23	1.531 (7)	C5L—C8L	1.468 (7)
C22—H22A	0.9601	C6L—C7L	1.371 (7)
C22—H22B	0.9599	C6L—H6LA	0.9599
C23—C24	1.485 (8)	C7L—H7LA	0.9601
C23—H23A	0.9600	C8L—O8	1.201 (6)
C23—H23B	0.9599	C8L—O7	1.335 (6)
C24—O1	1.224 (6)	N1S—C1S	1.330 (7)
C24—O2	1.324 (7)	N1S—C5S	1.336 (7)
O2—H2O	1.2409	N1S—H2O	1.3872
C31—C32	1.525 (7)	C1S—C2S	1.367 (9)
C31—C40	1.549 (7)	C1S—H1SA	0.9601
C31—H31A	0.9598	C2S—C3S	1.362 (9)
C31—H31B	0.9601	C2S—H2SA	0.9600
C32—C33	1.512 (7)	C3S—C4S	1.366 (8)
C32—H32A	0.9602	C3S—H3SA	0.9600
C32—H32B	0.9600	C4S—C5S	1.353 (8)
C33—O7	1.457 (6)	C4S—H4SA	0.9599
C33—C34	1.498 (8)	C5S—H5SA	0.9600
C33—H33A	0.9599	N2S—C6S	1.338 (7)
C34—C35'	1.384 (14)	N2S—C10S	1.342 (6)
C34—C35	1.658 (14)	N2S—H4O	1.3358
C34—H34A	0.9601	C6S—C7S	1.363 (8)
C34—H34B	0.9599	C6S—H6SA	0.9600
C35—C40	1.463 (13)	C7S—C8S	1.360 (8)
C35—C36	1.546 (14)	C7S—H7SA	0.9599
C35—H35A	0.9602	C8S—C9S	1.372 (8)
C35'—C36'	1.499 (14)	C8S—H8SA	0.9599
C35'—C40	1.596 (14)	C9S—C10S	1.378 (7)
C35'—H35B	0.9599	C9S—H9SA	0.9601
C36—C37	1.514 (12)	C10S—H10A	0.9600
C36—H36A	0.9600
C2—C1—C10	113.0 (5)	C36'—C35'—C40	116.9 (9)
C2—C1—H1A	109.1	C34—C35'—H35B	105.4
C10—C1—H1A	109.0	C36'—C35'—H35B	105.3
C2—C1—H1B	109.1	C40—C35'—H35B	105.2
C10—C1—H1B	108.7	C37—C36—C35	112.0 (9)
H1A—C1—H1B	107.8	C37—C36—H36A	109.2
C3—C2—C1	110.4 (5)	C35—C36—H36A	109.4
C3—C2—H2A	109.5	C37—C36—H36B	109.6
C1—C2—H2A	109.5	C35—C36—H36B	108.7
C3—C2—H2B	109.6	H36A—C36—H36B	107.8
C1—C2—H2B	109.7	C35'—C36'—C37'	111.6 (9)
H2A—C2—H2B	108.1	C35'—C36'—H36C	109.1
O5—C3—C2	107.5 (5)	C37'—C36'—H36C	109.0
O5—C3—C4	110.3 (4)	C35'—C36'—H36D	109.7
C2—C3—C4	110.8 (4)	C37'—C36'—H36D	109.3
O5—C3—H3A	109.4	H36C—C36'—H36D	108.0
C2—C3—H3A	109.5	C38—C37—C36	126.3 (9)
C4—C3—H3A	109.4	C38—C37—H37A	106.1
C3—C4—C5	112.5 (4)	C36—C37—H37A	106.2
C3—C4—H4A	108.9	C38—C37—H37B	105.2
C5—C4—H4A	108.9	C36—C37—H37B	105.3
C3—C4—H4B	109.1	H37A—C37—H37B	106.3
C5—C4—H4B	109.4	C36'—C37'—C38'	100.7 (8)
H4A—C4—H4B	107.8	C36'—C37'—H37C	111.5
C4—C5—C6	112.4 (4)	C38'—C37'—H37C	111.7
C4—C5—C10	112.5 (4)	C36'—C37'—H37D	111.7
C6—C5—C10	111.6 (4)	C38'—C37'—H37D	111.7
C4—C5—H5A	106.4	H37C—C37'—H37D	109.3
C6—C5—H5A	106.9	C37—C38—C44	131.5 (9)
C10—C5—H5A	106.5	C37—C38—C39	109.9 (7)
C5—C6—C7	112.0 (4)	C44—C38—C39	114.3 (7)
C5—C6—H6A	109.4	C37—C38—H38A	96.8
C7—C6—H6A	109.3	C44—C38—H38A	96.8
C5—C6—H6B	108.9	C39—C38—H38A	96.6
C7—C6—H6B	109.2	C39—C38'—C44'	105.3 (7)
H6A—C6—H6B	108.0	C39—C38'—C37'	100.4 (7)
C8—C7—C6	112.5 (4)	C44'—C38'—C37'	96.4 (8)
C8—C7—H7A	109.2	C39—C38'—H38B	117.3
C6—C7—H7A	109.0	C44'—C38'—H38B	117.1
C8—C7—H7B	108.9	C37'—C38'—H38B	117.2
C6—C7—H7B	109.2	C38'—C39—C41	107.5 (5)
H7A—C7—H7B	107.9	C38'—C39—C40	106.9 (5)
C7—C8—C14	112.0 (4)	C41—C39—C40	114.6 (4)
C7—C8—C9	110.9 (4)	C41—C39—C38	113.6 (5)
C14—C8—C9	108.8 (4)	C40—C39—C38	117.8 (5)
C7—C8—H8A	108.4	C38'—C39—H39A	123.0
C14—C8—H8A	108.4	C41—C39—H39A	102.7
C9—C8—H8A	108.3	C40—C39—H39A	102.5
C8—C9—C11	103.7 (5)	C38—C39—H39A	102.8
C8—C9—C10	111.6 (4)	C35—C40—C39	116.7 (7)
C11—C9—C10	109.2 (5)	C35—C40—C31	106.2 (6)
C8—C9—C11'	117.3 (5)	C39—C40—C31	112.7 (4)
C10—C9—C11'	118.5 (5)	C35—C40—C49	104.0 (7)
C8—C9—H9A	110.6	C39—C40—C49	111.6 (4)
C11—C9—H9A	110.3	C31—C40—C49	104.6 (5)
C10—C9—H9A	111.1	C39—C40—C35'	105.2 (6)
C8—C9—H9B	101.8	C31—C40—C35'	108.1 (5)
C10—C9—H9B	102.3	C49—C40—C35'	114.8 (7)
C11'—C9—H9B	101.8	C42—C41—C39	112.6 (4)
C19—C10—C5	124.5 (7)	C42—C41—H41A	109.1
C19—C10—C1	94.3 (6)	C39—C41—H41A	109.1
C5—C10—C1	108.5 (4)	C42—C41—H41B	109.1
C19—C10—C9	107.4 (6)	C39—C41—H41B	109.0
C5—C10—C9	108.9 (4)	H41A—C41—H41B	107.8
C1—C10—C9	112.5 (5)	C43—C42—C41	113.0 (4)
C5—C10—C19'	100.7 (5)	C43—C42—H42A	108.8
C1—C10—C19'	112.5 (6)	C41—C42—H42A	108.9
C9—C10—C19'	112.9 (5)	C43—C42—H42B	109.2
C9—C11—C12	110.2 (7)	C41—C42—H42B	109.0
C9—C11—H11A	109.3	H42A—C42—H42B	107.8
C12—C11—H11A	109.6	C44'—C43—C42	107.1 (5)
C9—C11—H11B	109.7	C44'—C43—C48	105.0 (6)
C12—C11—H11B	109.9	C42—C43—C48	110.1 (4)
H11A—C11—H11B	108.2	C44'—C43—C47	107.4 (5)
C12'—C11'—C9	115.2 (7)	C42—C43—C47	116.5 (4)
C12'—C11'—H11C	108.4	C48—C43—C47	110.1 (4)
C9—C11'—H11C	108.4	C42—C43—C44	104.4 (4)
C12'—C11'—H11D	108.6	C48—C43—C44	121.6 (5)
C9—C11'—H11D	108.5	C47—C43—C44	93.8 (5)
H11C—C11'—H11D	107.5	C38—C44—C43	108.8 (8)
C13—C12—C11	116.5 (8)	C45—C44—C43	93.8 (6)
C13—C12—H12A	107.6	C38—C44—H44A	115.9
C11—C12—H12A	108.1	C45—C44—H44A	115.7
C13—C12—H12B	108.8	C43—C44—H44A	115.5
C11—C12—H12B	108.1	C43—C44'—C38'	120.1 (8)
H12A—C12—H12B	107.4	C43—C44'—C45'	105.7 (7)
C11'—C12'—C13	107.5 (8)	C38'—C44'—C45'	129.7 (8)
C11'—C12'—H12C	110.0	C43—C44'—H44B	97.0
C13—C12'—H12C	109.9	C38'—C44'—H44B	97.0
C11'—C12'—H12D	110.2	C45'—C44'—H44B	96.9
C13—C12'—H12D	110.7	C46—C45—C44	96.4 (7)
H12C—C12'—H12D	108.5	C46—C45—H45A	113.1
C12—C13—C18'	85.4 (7)	C44—C45—H45A	112.1
C12—C13—C14	109.6 (5)	C46—C45—H45B	111.9
C18'—C13—C14	125.1 (6)	C44—C45—H45B	112.7
C12—C13—C17	127.1 (6)	H45A—C45—H45B	110.0
C18'—C13—C17	111.6 (6)	C46'—C45'—C44'	107.7 (7)
C14—C13—C17	100.5 (4)	C46'—C45'—H45C	110.1
C18'—C13—C12'	106.2 (7)	C44'—C45'—H45C	110.3
C14—C13—C12'	103.5 (5)	C46'—C45'—H45D	110.1
C17—C13—C12'	109.1 (5)	C44'—C45'—H45D	110.2
C12—C13—C18	109.4 (7)	H45C—C45'—H45D	108.5
C14—C13—C18	101.2 (5)	C45—C46—C47	108.8 (7)
C17—C13—C18	106.1 (5)	C45—C46—H46A	109.4
C12'—C13—C18	131.9 (6)	C47—C46—H46A	109.3
C15—C14—C8	119.3 (4)	C45—C46—H46B	110.4
C15—C14—C13	104.5 (4)	C47—C46—H46B	110.4
C8—C14—C13	115.9 (4)	H46A—C46—H46B	108.4
C15—C14—H14A	105.3	C45'—C46'—C47	104.8 (7)
C8—C14—H14A	105.1	C45'—C46'—H46C	110.8
C13—C14—H14A	105.5	C47—C46'—H46C	110.9
C14—C15—C16	104.7 (4)	C45'—C46'—H46D	110.8
C14—C15—H15A	110.5	C47—C46'—H46D	110.7
C16—C15—H15A	110.7	H46C—C46'—H46D	108.9
C14—C15—H15B	111.1	C50—C47—C43	119.8 (4)
C16—C15—H15B	111.0	C50—C47—C46'	114.0 (5)
H15A—C15—H15B	108.9	C43—C47—C46'	109.4 (5)
C15—C16—C17	106.3 (4)	C50—C47—C46	107.6 (5)
C15—C16—H16A	110.7	C43—C47—C46	96.9 (5)
C17—C16—H16A	110.5	C50—C47—H47A	110.3
C15—C16—H16B	110.4	C43—C47—H47A	110.4
C17—C16—H16B	110.4	C46'—C47—H47A	88.7
H16A—C16—H16B	108.6	C46—C47—H47A	111.0
C13—C17—C20	120.4 (4)	C50—C47—H47B	103.9
C13—C17—C16	104.1 (4)	C43—C47—H47B	104.0
C20—C17—C16	112.8 (4)	C46'—C47—H47B	103.9
C13—C17—H17A	106.5	C46—C47—H47B	126.1
C20—C17—H17A	105.9	C43—C48—H48A	109.5
C16—C17—H17A	106.2	C43—C48—H48B	109.4
C13—C18—H18A	113.0	H48A—C48—H48B	109.8
C13—C18—H18B	108.7	C43—C48—H48C	110.0
H18A—C18—H18B	109.0	H48A—C48—H48C	109.8
C13—C18—H18C	109.1	H48B—C48—H48C	108.3
H18A—C18—H18C	109.0	C40—C49—H49A	107.0
H18B—C18—H18C	107.8	C40—C49—H49B	109.6
C13—C18—H18D	82.9	H49A—C49—H49B	110.4
C13—C18'—H18A	107.8	C40—C49—H49C	110.8
C13—C18'—H18B	135.0	H49A—C49—H49C	110.4
C13—C18'—H18D	108.9	H49B—C49—H49C	108.6
C13—C18'—H18E	108.9	C51—C50—C47	113.3 (4)
C12—C18'—H18E	87.9	C51—C50—C52	109.9 (4)
H18D—C18'—H18E	109.9	C47—C50—C52	110.0 (4)
C13—C18'—H18F	110.9	C51—C50—H50A	107.8
H18D—C18'—H18F	109.9	C47—C50—H50A	107.8
H18E—C18'—H18F	108.3	C52—C50—H50A	107.8
C10—C19—H19A	103.1	C50—C51—H51A	108.6
C10—C19—H19B	110.8	C50—C51—H51B	109.9
H19A—C19—H19B	111.1	H51A—C51—H51B	110.1
C10—C19—H19C	111.7	C50—C51—H51C	109.8
H19A—C19—H19C	111.1	H51A—C51—H51C	110.1
H19B—C19—H19C	109.0	H51B—C51—H51C	108.4
C10—C19'—H19D	108.0	C50—C52—C53	114.4 (4)
C10—C19'—H19E	110.0	C50—C52—H52A	108.6
H19D—C19'—H19E	110.2	C53—C52—H52A	108.6
C10—C19'—H19F	109.9	C50—C52—H52B	108.8
H19D—C19'—H19F	110.2	C53—C52—H52B	108.7
H19E—C19'—H19F	108.5	H52A—C52—H52B	107.6
C21—C20—C22	119.8 (6)	C54—C53—C52	115.5 (4)
C21—C20—C17	116.6 (5)	C54—C53—H53A	108.6
C22—C20—C17	109.6 (4)	C52—C53—H53A	108.4
C22—C20—C21'	101.4 (6)	C54—C53—H53B	108.3
C17—C20—C21'	108.7 (5)	C52—C53—H53B	108.3
C21—C20—H20A	102.4	H53A—C53—H53B	107.5
C22—C20—H20A	102.8	O3—C54—O4	123.0 (5)
C17—C20—H20A	102.8	O3—C54—C53	124.6 (5)
C21'—C20—H20A	130.5	O4—C54—C53	112.3 (5)
C20—C21—H21A	115.1	C54—O4—H4O	112.9
C20—C21—H21B	107.8	C1L—O5—C3	117.4 (4)
H21A—C21—H21B	108.5	O6—C1L—O5	124.0 (5)
C20—C21—H21C	109.2	O6—C1L—C2L	124.4 (5)
H21A—C21—H21C	108.5	O5—C1L—C2L	111.5 (5)
H21B—C21—H21C	107.5	C3L—C2L—C7L	120.4 (5)
C20—C21'—H21D	102.8	C3L—C2L—C1L	117.2 (5)
C20—C21'—H21E	111.0	C7L—C2L—C1L	122.3 (5)
H21D—C21'—H21E	111.0	C2L—C3L—C4L	120.6 (5)
C20—C21'—H21F	111.9	C2L—C3L—H3LA	119.6
H21D—C21'—H21F	111.0	C4L—C3L—H3LA	119.9
H21E—C21'—H21F	109.0	C3L—C4L—C5L	119.8 (5)
C20—C22—C23	115.5 (5)	C3L—C4L—H4LA	120.1
C20—C22—H22A	108.1	C5L—C4L—H4LA	120.1
C23—C22—H22A	108.1	C4L—C5L—C6L	118.3 (5)
C20—C22—H22B	108.8	C4L—C5L—C8L	122.5 (5)
C23—C22—H22B	108.6	C6L—C5L—C8L	119.1 (5)
H22A—C22—H22B	107.5	C7L—C6L—C5L	121.1 (5)
C24—C23—C22	106.5 (4)	C7L—C6L—H6LA	119.3
C24—C23—H23A	110.0	C5L—C6L—H6LA	119.5
C22—C23—H23A	110.1	C6L—C7L—C2L	119.7 (5)
C24—C23—H23B	110.7	C6L—C7L—H7LA	120.2
C22—C23—H23B	110.8	C2L—C7L—H7LA	120.0
H23A—C23—H23B	108.7	O8—C8L—O7	123.2 (5)
O1—C24—O2	122.6 (6)	O8—C8L—C5L	123.9 (5)
O1—C24—C23	123.9 (6)	O7—C8L—C5L	112.9 (5)
O2—C24—C23	113.5 (6)	C8L—O7—C33	118.3 (4)
C24—O2—H2O	111.7	C1S—N1S—C5S	118.0 (5)
C32—C31—C40	114.1 (4)	C1S—N1S—H2O	117.6
C32—C31—H31A	108.6	C5S—N1S—H2O	124.5
C40—C31—H31A	108.7	N1S—C1S—C2S	122.5 (6)
C32—C31—H31B	108.8	N1S—C1S—H1SA	119.0
C40—C31—H31B	108.9	C2S—C1S—H1SA	118.5
H31A—C31—H31B	107.6	C3S—C2S—C1S	118.6 (7)
C33—C32—C31	109.2 (4)	C3S—C2S—H2SA	120.6
C33—C32—H32A	109.8	C1S—C2S—H2SA	120.8
C31—C32—H32A	109.8	C2S—C3S—C4S	119.3 (6)
C33—C32—H32B	110.0	C2S—C3S—H3SA	120.6
C31—C32—H32B	109.8	C4S—C3S—H3SA	120.1
H32A—C32—H32B	108.3	C5S—C4S—C3S	119.1 (6)
O7—C33—C34	108.0 (4)	C5S—C4S—H4SA	120.4
O7—C33—C32	108.8 (4)	C3S—C4S—H4SA	120.5
C34—C33—C32	110.8 (4)	N1S—C5S—C4S	122.4 (6)
O7—C33—H33A	109.6	N1S—C5S—H5SA	118.9
C34—C33—H33A	110.0	C4S—C5S—H5SA	118.6
C32—C33—H33A	109.5	C6S—N2S—C10S	117.1 (5)
C35'—C34—C33	115.6 (7)	C6S—N2S—H4O	119.4
C33—C34—C35	107.4 (6)	C10S—N2S—H4O	123.5
C35'—C34—H34A	102.6	N2S—C6S—C7S	122.9 (6)
C33—C34—H34A	110.5	N2S—C6S—H6SA	118.1
C35—C34—H34A	110.2	C7S—C6S—H6SA	119.0
C35'—C34—H34B	109.0	C8S—C7S—C6S	119.2 (6)
C33—C34—H34B	110.2	C8S—C7S—H7SA	120.7
C35—C34—H34B	110.2	C6S—C7S—H7SA	120.1
H34A—C34—H34B	108.4	C7S—C8S—C9S	119.8 (6)
C40—C35—C36	106.3 (9)	C7S—C8S—H8SA	119.8
C40—C35—C34	108.3 (8)	C9S—C8S—H8SA	120.4
C36—C35—C34	113.3 (10)	C8S—C9S—C10S	117.8 (5)
C40—C35—H35A	109.9	C8S—C9S—H9SA	121.0
C36—C35—H35A	109.5	C10S—C9S—H9SA	121.2
C34—C35—H35A	109.4	N2S—C10S—C9S	123.2 (5)
C34—C35'—C36'	106.7 (10)	N2S—C10S—H10A	117.7
C34—C35'—C40	116.1 (9)	C9S—C10S—H10A	119.1
C10—C1—C2—C3	58.3 (6)	C37'—C38—C44'—C43	168.3 (11)
C1—C2—C3—O5	−177.6 (4)	C44—C38—C44'—C43	116 (3)
C1—C2—C3—C4	−57.1 (6)	C39—C38—C44'—C43	21.8 (18)
O5—C3—C4—C5	174.6 (4)	C37—C38—C44'—C38'	−101 (3)
C2—C3—C4—C5	55.7 (6)	C37'—C38—C44'—C38'	−136 (3)
C3—C4—C5—C6	179.1 (4)	C44—C38—C44'—C38'	172 (3)
C3—C4—C5—C10	−53.9 (5)	C39—C38—C44'—C38'	77.8 (19)
C4—C5—C6—C7	72.0 (6)	C38'—C38—C44'—C45	94 (2)
C10—C5—C6—C7	−55.5 (6)	C37—C38—C44'—C45	−7 (2)
C5—C6—C7—C8	53.7 (6)	C37'—C38—C44'—C45	−41.9 (18)
C6—C7—C8—C14	−175.3 (4)	C44—C38—C44'—C45	−94 (2)
C6—C7—C8—C9	−53.6 (6)	C39—C38—C44'—C45	171.6 (9)
C7—C8—C9—C11	173.2 (6)	C38'—C38—C44'—C45'	122 (2)
C14—C8—C9—C11	−63.3 (6)	C37—C38—C44'—C45'	21 (2)
C7—C8—C9—C10	55.7 (6)	C37'—C38—C44'—C45'	−13.9 (18)
C14—C8—C9—C10	179.2 (4)	C44—C38—C44'—C45'	−66 (2)
C7—C8—C9—C11'	−162.8 (6)	C39—C38—C44'—C45'	−160.4 (9)
C14—C8—C9—C11'	−39.3 (7)	C42—C43—C44'—C44	84.0 (19)
C4—C5—C10—C19	160.7 (7)	C48—C43—C44'—C44	−159.0 (18)
C6—C5—C10—C19	−71.8 (8)	C47—C43—C44'—C44	−42 (2)
C4—C5—C10—C1	51.8 (6)	C42—C43—C44'—C38	−34.1 (15)
C6—C5—C10—C1	179.2 (4)	C48—C43—C44'—C38	82.9 (14)
C4—C5—C10—C9	−71.0 (5)	C47—C43—C44'—C38	−160.0 (12)
C6—C5—C10—C9	56.4 (6)	C44—C43—C44'—C38	−118 (3)
C4—C5—C10—C19'	170.0 (5)	C42—C43—C44'—C38'	−53.6 (10)
C6—C5—C10—C19'	−62.5 (6)	C48—C43—C44'—C38'	63.4 (10)
C2—C1—C10—C19	176.8 (6)	C47—C43—C44'—C38'	−179.5 (8)
C2—C1—C10—C5	−54.6 (6)	C44—C43—C44'—C38'	−138 (2)
C2—C1—C10—C9	66.0 (6)	C42—C43—C44'—C45	172.7 (7)
C2—C1—C10—C19'	−165.1 (6)	C48—C43—C44'—C45	−70.3 (8)
C8—C9—C10—C19	80.4 (7)	C47—C43—C44'—C45	46.8 (9)
C11—C9—C10—C19	−33.8 (9)	C44—C43—C44'—C45	88.7 (19)
C11'—C9—C10—C19	−60.6 (9)	C42—C43—C44'—C45'	147.9 (7)
C8—C9—C10—C5	−56.9 (6)	C48—C43—C44'—C45'	−95.1 (8)
C11—C9—C10—C5	−171.0 (6)	C47—C43—C44'—C45'	22.0 (9)
C11'—C9—C10—C5	162.2 (6)	C44—C43—C44'—C45'	63.9 (18)
C8—C9—C10—C1	−177.3 (4)	C38—C38'—C44'—C44	9 (3)
C11—C9—C10—C1	68.6 (7)	C39—C38'—C44'—C44	−65 (3)
C11'—C9—C10—C1	41.8 (8)	C37—C38'—C44'—C44	54 (3)
C8—C9—C10—C19'	54.1 (7)	C37'—C38'—C44'—C44	38 (3)
C11—C9—C10—C19'	−60.0 (8)	C39—C38'—C44'—C38	−74 (2)
C11'—C9—C10—C19'	−86.9 (8)	C37—C38'—C44'—C38	45.0 (17)
C8—C9—C11—C12	63.1 (9)	C37'—C38'—C44'—C38	28.3 (17)
C10—C9—C11—C12	−177.7 (7)	C44—C38'—C44'—C38	−9 (3)
C8—C9—C11'—C12'	40.5 (11)	C38—C38'—C44'—C43	136 (2)
C10—C9—C11'—C12'	179.3 (7)	C39—C38'—C44'—C43	61.4 (11)
C9—C11—C12—C13	−58.1 (12)	C37—C38'—C44'—C43	−179.2 (8)
C9—C11—C12—C18'	−106.5 (8)	C37'—C38'—C44'—C43	164.1 (8)
C9—C11'—C12'—C13	−50.2 (11)	C44—C38'—C44'—C43	126 (3)
C11—C12—C13—C18'	−80.2 (10)	C38—C38'—C44'—C45	−98 (2)
C11—C12—C13—C14	45.5 (10)	C39—C38'—C44'—C45	−171.9 (8)
C18'—C12—C13—C14	125.7 (7)	C37—C38'—C44'—C45	−52.5 (13)
C11—C12—C13—C17	166.1 (7)	C37'—C38'—C44'—C45	−69.2 (11)
C18'—C12—C13—C17	−113.7 (8)	C44—C38'—C44'—C45	−107 (3)
C11—C12—C13—C18	−64.6 (10)	C38—C38'—C44'—C45'	−71 (2)
C11'—C12'—C13—C18'	−71.9 (9)	C39—C38'—C44'—C45'	−145.9 (10)
C11'—C12'—C13—C14	61.4 (8)	C37—C38'—C44'—C45'	−26.5 (16)
C11'—C12'—C13—C17	167.7 (7)	C37'—C38'—C44'—C45'	−43.2 (13)
C11'—C12'—C13—C18	−57.6 (10)	C44—C38'—C44'—C45'	−81 (3)
C7—C8—C14—C15	−53.1 (6)	C44—C44'—C45—C45'	−3 (2)
C9—C8—C14—C15	−176.0 (5)	C38—C44'—C45—C45'	101.5 (16)
C7—C8—C14—C13	−179.4 (4)	C43—C44'—C45—C45'	−100.5 (14)
C9—C8—C14—C13	57.7 (5)	C38'—C44'—C45—C45'	124.8 (14)
C12—C13—C14—C15	−179.7 (6)	C44—C44'—C45—C46	69 (2)
C18'—C13—C14—C15	−81.4 (8)	C38—C44'—C45—C46	172.7 (11)
C17—C13—C14—C15	44.6 (5)	C43—C44'—C45—C46	−29.3 (10)
C12'—C13—C14—C15	157.3 (5)	C38'—C44'—C45—C46	−164.0 (9)
C18—C13—C14—C15	−64.3 (5)	C45'—C44'—C45—C46	71.2 (13)
C12—C13—C14—C8	−46.2 (7)	C38—C44'—C45—C44	104 (2)
C18'—C13—C14—C8	52.1 (8)	C43—C44'—C45—C44	−98 (2)
C17—C13—C14—C8	178.1 (4)	C38'—C44'—C45—C44	127 (2)
C12'—C13—C14—C8	−69.2 (6)	C45'—C44'—C45—C44	3 (2)
C18—C13—C14—C8	69.2 (6)	C44—C44'—C45—C46'	50 (2)
C8—C14—C15—C16	−163.6 (4)	C38—C44'—C45—C46'	154.2 (10)
C13—C14—C15—C16	−32.1 (6)	C43—C44'—C45—C46'	−47.8 (9)
C14—C15—C16—C17	6.9 (6)	C38'—C44'—C45—C46'	177.5 (9)
C12—C13—C17—C20	68.4 (9)	C45'—C44'—C45—C46'	52.7 (12)
C18'—C13—C17—C20	−32.6 (8)	C44'—C44—C45—C45'	177 (2)
C14—C13—C17—C20	−167.1 (4)	C38—C44—C45—C45'	128.0 (14)
C12'—C13—C17—C20	84.4 (6)	C43—C44—C45—C45'	−121.4 (13)
C18—C13—C17—C20	−62.1 (6)	C38'—C44—C45—C45'	141.6 (13)
C12—C13—C17—C16	−163.9 (7)	C45'—C44—C45—C44'	−177 (2)
C18'—C13—C17—C16	95.1 (7)	C38—C44—C45—C44'	−49.1 (18)
C14—C13—C17—C16	−39.4 (5)	C43—C44—C45—C44'	61.4 (18)
C12'—C13—C17—C16	−147.8 (5)	C38'—C44—C45—C44'	−35.6 (18)
C18—C13—C17—C16	65.6 (5)	C44'—C44—C45—C46	−114 (2)
C15—C16—C17—C13	20.6 (5)	C45'—C44—C45—C46	68.4 (13)
C15—C16—C17—C20	152.9 (5)	C38—C44—C45—C46	−163.6 (9)
C14—C13—C18'—C12	−110.7 (7)	C43—C44—C45—C46	−53.0 (8)
C17—C13—C18'—C12	128.2 (6)	C38'—C44—C45—C46	−150.0 (7)
C11—C12—C18'—C13	116.2 (8)	C44'—C44—C45—C46'	−131 (2)
C13—C17—C20—C21	−39.5 (8)	C45'—C44—C45—C46'	52.2 (12)
C16—C17—C20—C21	−163.2 (6)	C38—C44—C45—C46'	−179.8 (8)
C13—C17—C20—C22	−179.7 (5)	C43—C44—C45—C46'	−69.2 (7)
C16—C17—C20—C22	56.7 (6)	C38'—C44—C45—C46'	−166.2 (6)
C13—C17—C20—C21'	−69.7 (7)	C44'—C45—C45'—C44	0.9 (8)
C16—C17—C20—C21'	166.7 (6)	C46—C45—C45'—C44	−104.5 (7)
C21—C20—C22—C23	43.8 (8)	C46'—C45—C45'—C44	−102.6 (10)
C17—C20—C22—C23	−177.6 (5)	C44'—C45—C45'—C46	105.4 (7)
C21'—C20—C22—C23	67.6 (7)	C44—C45—C45'—C46	104.5 (7)
C20—C22—C23—C24	162.2 (5)	C46'—C45—C45'—C46	2.0 (8)
C22—C23—C24—O1	81.2 (7)	C44'—C45—C45'—C46'	103.5 (9)
C22—C23—C24—O2	−96.3 (6)	C46—C45—C45'—C46'	−2.0 (8)
C40—C31—C32—C33	56.6 (5)	C44—C45—C45'—C46'	102.6 (10)
C31—C32—C33—O7	−175.5 (4)	C46—C45—C45'—C44'	−105.4 (7)
C31—C32—C33—C34	−56.9 (5)	C44—C45—C45'—C44'	−0.9 (8)
O7—C33—C34—C35'	175.0 (7)	C46'—C45—C45'—C44'	−103.5 (9)
C32—C33—C34—C35'	55.9 (9)	C44'—C44—C45'—C45	−3 (2)
O7—C33—C34—C35	179.2 (6)	C38—C44—C45'—C45	−60.3 (16)
C32—C33—C34—C35	60.1 (7)	C43—C44—C45'—C45	62.5 (14)
C33—C34—C35—C40	−64.9 (9)	C38'—C44—C45'—C45	−44.1 (15)
C33—C34—C35—C36	177.4 (7)	C44'—C44—C45'—C46	−84 (2)
C33—C34—C35'—C36'	177.8 (7)	C38—C44—C45'—C46	−141.1 (10)
C33—C34—C35'—C36	170.1 (12)	C45—C44—C45'—C46	−80.8 (14)
C33—C34—C35'—C40	−49.8 (11)	C43—C44—C45'—C46	−18.3 (11)
C40—C35—C36—C37	−54.4 (13)	C38'—C44—C45'—C46	−124.9 (9)
C34—C35—C36—C37	64.4 (12)	C44'—C44—C45'—C46'	−108 (2)
C36'—C35—C36—C37	57.0 (12)	C38—C44—C45'—C46'	−165.2 (10)
C34—C35'—C36'—C37'	77.1 (12)	C45—C44—C45'—C46'	−104.9 (15)
C40—C35'—C36'—C37'	−54.8 (15)	C43—C44—C45'—C46'	−42.4 (11)
C35—C36—C37—C38	40.7 (16)	C38'—C44—C45'—C46'	−149.0 (8)
C35'—C36'—C37'—C38'	60.6 (12)	C38—C44—C45'—C44'	−58 (2)
C36—C37—C38—C44	−175.9 (11)	C45—C44—C45'—C44'	3 (2)
C36—C37—C38—C39	−20.8 (16)	C43—C44—C45'—C44'	65.3 (19)
C36'—C37'—C38'—C39	−73.4 (9)	C38'—C44—C45'—C44'	−41.3 (18)
C36'—C37'—C38'—C44'	179.7 (8)	C44—C44'—C45'—C45	177 (3)
C44'—C38'—C39—C41	−58.9 (8)	C38—C44'—C45'—C45	−92.7 (16)
C37'—C38'—C39—C41	−158.5 (5)	C43—C44'—C45'—C45	85.6 (14)
C44'—C38'—C39—C40	177.7 (6)	C38'—C44'—C45'—C45	−70.0 (17)
C37'—C38'—C39—C40	78.0 (7)	C38—C44'—C45'—C44	90 (2)
C37—C38—C39—C41	156.7 (8)	C43—C44'—C45'—C44	−91 (2)
C44—C38—C39—C41	−43.6 (11)	C38'—C44'—C45'—C44	113 (3)
C37—C38—C39—C40	18.6 (12)	C45—C44'—C45'—C44	−177 (3)
C44—C38—C39—C40	178.4 (7)	C44—C44'—C45'—C46	100 (2)
C36—C35—C40—C39	57.3 (11)	C38—C44'—C45'—C46	−169.4 (11)
C34—C35—C40—C39	−64.8 (9)	C43—C44'—C45'—C46	9.0 (11)
C36—C35—C40—C31	−176.2 (8)	C38'—C44'—C45'—C46	−146.7 (11)
C34—C35—C40—C31	61.8 (9)	C45—C44'—C45'—C46	−76.7 (14)
C36—C35—C40—C49	−66.1 (10)	C44—C44'—C45'—C46'	77 (2)
C34—C35—C40—C49	171.8 (6)	C38—C44'—C45'—C46'	167.3 (11)
C41—C39—C40—C35	−178.9 (6)	C43—C44'—C45'—C46'	−14.4 (12)
C38—C39—C40—C35	−41.2 (9)	C38'—C44'—C45'—C46'	−170.0 (11)
C38'—C39—C40—C31	176.8 (5)	C45—C44'—C45'—C46'	−100.0 (16)
C41—C39—C40—C31	57.8 (6)	C45—C45'—C46—C46'	−175 (2)
C38—C39—C40—C31	−164.6 (6)	C44—C45'—C46—C46'	−90.7 (16)
C38'—C39—C40—C49	59.5 (7)	C44'—C45'—C46—C46'	−108.5 (16)
C41—C39—C40—C49	−59.5 (6)	C44—C45'—C46—C45	84.5 (14)
C38—C39—C40—C49	78.1 (8)	C46'—C45'—C46—C45	175 (2)
C38'—C39—C40—C35'	−65.7 (8)	C44'—C45'—C46—C45	66.7 (13)
C41—C39—C40—C35'	175.3 (6)	C45—C45'—C46—C47	−102.3 (14)
C38—C39—C40—C35'	−47.1 (9)	C44—C45'—C46—C47	−17.8 (11)
C32—C31—C40—C35	−61.0 (8)	C46'—C45'—C46—C47	72.9 (14)
C32—C31—C40—C39	68.0 (5)	C44'—C45'—C46—C47	−35.7 (10)
C32—C31—C40—C49	−170.6 (4)	C45'—C45—C46—C46'	5 (2)
C32—C31—C40—C35'	−47.8 (8)	C44'—C45—C46—C46'	−77.1 (18)
C34—C35'—C40—C35	128 (4)	C44—C45—C46—C46'	−59.8 (17)
C36'—C35'—C40—C35	−105 (4)	C44'—C45—C46—C45'	−82.0 (14)
C36—C35'—C40—C35	−80 (4)	C44—C45—C46—C45'	−64.8 (13)
C34—C35'—C40—C39	−76.3 (10)	C46'—C45—C46—C45'	−5 (2)
C36'—C35'—C40—C39	51.2 (12)	C45'—C45—C46—C47	85.5 (14)
C36—C35'—C40—C39	75.7 (9)	C44'—C45—C46—C47	3.4 (11)
C34—C35'—C40—C31	44.3 (11)	C44—C45—C46—C47	20.7 (10)
C36'—C35'—C40—C31	171.8 (9)	C46'—C45—C46—C47	80.5 (16)
C36—C35'—C40—C31	−163.8 (7)	C45—C46—C46'—C45'	−2.2 (9)
C34—C35'—C40—C49	160.6 (8)	C47—C46—C46'—C45'	−107.9 (5)
C36'—C35'—C40—C49	−72.0 (12)	C45'—C46—C46'—C47	107.9 (5)
C36—C35'—C40—C49	−47.5 (10)	C45—C46—C46'—C47	105.7 (9)
C38'—C39—C41—C42	60.7 (7)	C45'—C46—C46'—C45	2.2 (9)
C40—C39—C41—C42	179.4 (4)	C47—C46—C46'—C45	−105.7 (9)
C38—C39—C41—C42	39.9 (7)	C45—C45'—C46'—C46	5 (2)
C39—C41—C42—C43	−54.6 (6)	C44—C45'—C46'—C46	95.0 (16)
C41—C42—C43—C44'	46.6 (7)	C44'—C45'—C46'—C46	77.4 (16)
C41—C42—C43—C48	−67.0 (5)	C45—C45'—C46'—C47	−71.8 (16)
C41—C42—C43—C47	166.8 (4)	C44—C45'—C46'—C47	18.3 (11)
C41—C42—C43—C44	65.1 (6)	C46—C45'—C46'—C47	−76.7 (14)
C38'—C38—C44—C44'	9 (3)	C44'—C45'—C46'—C47	0.7 (12)
C37—C38—C44—C44'	−111 (2)	C44—C45'—C46'—C45	90.1 (15)
C37'—C38—C44—C44'	−136 (2)	C46—C45'—C46'—C45	−5 (2)
C39—C38—C44—C44'	95 (2)	C44'—C45'—C46'—C45	72.5 (14)
C38'—C38—C44—C45'	92 (2)	C45'—C45—C46'—C46	−174 (2)
C44'—C38—C44—C45'	83 (2)	C44'—C45—C46'—C46	106.6 (18)
C37—C38—C44—C45'	−28.3 (19)	C44—C45—C46'—C46	120.6 (17)
C37'—C38—C44—C45'	−53.1 (14)	C44'—C45—C46'—C45'	−79.3 (15)
C39—C38—C44—C45'	177.4 (9)	C46—C45—C46'—C45'	174 (2)
C38'—C38—C44—C45	70 (2)	C44—C45—C46'—C45'	−65.2 (14)
C44'—C38—C44—C45	60 (2)	C45'—C45—C46'—C47	112.1 (16)
C37—C38—C44—C45	−50.7 (16)	C44'—C45—C46'—C47	32.8 (9)
C37'—C38—C44—C45	−75.5 (11)	C46—C45—C46'—C47	−73.8 (16)
C39—C38—C44—C45	155.1 (8)	C44—C45—C46'—C47	46.9 (8)
C38'—C38—C44—C43	−29 (3)	C44'—C43—C47—C50	−157.0 (6)
C44'—C38—C44—C43	−38.8 (18)	C42—C43—C47—C50	83.0 (6)
C37—C38—C44—C43	−149.8 (12)	C48—C43—C47—C50	−43.2 (6)
C37'—C38—C44—C43	−174.6 (8)	C44—C43—C47—C50	−168.9 (5)
C39—C38—C44—C43	55.9 (11)	C44'—C43—C47—C46'	−22.8 (8)
C44'—C38—C44—C38'	−9 (3)	C42—C43—C47—C46'	−142.8 (6)
C37—C38—C44—C38'	−120 (3)	C48—C43—C47—C46'	91.0 (6)
C37'—C38—C44—C38'	−145 (3)	C44—C43—C47—C46'	−34.6 (7)
C39—C38—C44—C38'	85 (2)	C44'—C43—C47—C46	−42.2 (7)
C42—C43—C44—C44'	−101.1 (19)	C42—C43—C47—C46	−162.2 (6)
C48—C43—C44—C44'	24 (2)	C48—C43—C47—C46	71.6 (6)
C47—C43—C44—C44'	140.3 (19)	C44—C43—C47—C46	−54.1 (6)
C44'—C43—C44—C45'	−93 (2)	C46—C46'—C47—C50	78.0 (15)
C42—C43—C44—C45'	166.0 (7)	C45'—C46'—C47—C50	150.0 (7)
C48—C43—C44—C45'	−69.0 (9)	C45—C46'—C47—C50	130.0 (6)
C47—C43—C44—C45'	47.4 (8)	C46—C46'—C47—C43	−59.1 (15)
C44'—C43—C44—C38	35.8 (17)	C45'—C46'—C47—C43	12.8 (9)
C42—C43—C44—C38	−65.2 (8)	C45—C46'—C47—C43	−7.1 (7)
C48—C43—C44—C38	59.8 (9)	C45'—C46'—C47—C46	71.9 (15)
C47—C43—C44—C38	176.2 (7)	C45—C46'—C47—C46	52.0 (13)
C44'—C43—C44—C45	−70.8 (19)	C46'—C46—C47—C50	−110.3 (15)
C42—C43—C44—C45	−171.9 (6)	C45'—C46—C47—C50	172.6 (7)
C48—C43—C44—C45	−46.8 (8)	C45—C46—C47—C50	146.3 (7)
C47—C43—C44—C45	69.5 (6)	C46'—C46—C47—C43	125.3 (14)
C44'—C43—C44—C38'	28.8 (17)	C45'—C46—C47—C43	48.3 (8)
C42—C43—C44—C38'	−72.2 (6)	C45—C46—C47—C43	22.0 (9)
C48—C43—C44—C38'	52.8 (7)	C45'—C46—C47—C46'	−77.0 (16)
C47—C43—C44—C38'	169.2 (5)	C45—C46—C47—C46'	−103.4 (17)
C38—C38'—C44—C44'	−168 (4)	C43—C47—C50—C51	−58.0 (6)
C39—C38'—C44—C44'	118 (3)	C46'—C47—C50—C51	169.7 (6)
C37—C38'—C44—C44'	−129 (3)	C46—C47—C50—C51	−167.0 (5)
C37'—C38'—C44—C44'	−142 (3)	C43—C47—C50—C52	178.6 (4)
C38—C38'—C44—C45'	−96 (3)	C46'—C47—C50—C52	46.3 (7)
C39—C38'—C44—C45'	−169.6 (8)	C46—C47—C50—C52	69.6 (6)
C37—C38'—C44—C45'	−56.2 (11)	C51—C50—C52—C53	61.9 (6)
C44'—C38'—C44—C45'	73 (3)	C47—C50—C52—C53	−172.6 (4)
C37'—C38'—C44—C45'	−69.6 (10)	C50—C52—C53—C54	−92.7 (6)
C39—C38'—C44—C38	−74 (2)	C52—C53—C54—O3	−38.1 (7)
C37—C38'—C44—C38	39 (2)	C52—C53—C54—O4	143.2 (4)
C44'—C38'—C44—C38	168 (4)	C2—C3—O5—C1L	−151.9 (4)
C37'—C38'—C44—C38	26 (2)	C4—C3—O5—C1L	87.3 (5)
C38—C38'—C44—C45	−113 (2)	C3—O5—C1L—O6	3.8 (8)
C39—C38'—C44—C45	173.1 (7)	C3—O5—C1L—C2L	−175.3 (4)
C37—C38'—C44—C45	−73.6 (9)	O6—C1L—C2L—C3L	−4.5 (8)
C44'—C38'—C44—C45	55 (2)	O5—C1L—C2L—C3L	174.6 (4)
C37'—C38'—C44—C45	−87.0 (8)	O6—C1L—C2L—C7L	175.4 (5)
C38—C38'—C44—C43	152 (2)	O5—C1L—C2L—C7L	−5.5 (7)
C39—C38'—C44—C43	78.2 (7)	C7L—C2L—C3L—C4L	0.2 (7)
C37—C38'—C44—C43	−168.5 (7)	C1L—C2L—C3L—C4L	−179.9 (4)
C44'—C38'—C44—C43	−39 (2)	C2L—C3L—C4L—C5L	0.5 (7)
C37'—C38'—C44—C43	178.1 (6)	C3L—C4L—C5L—C6L	−0.3 (7)
C45'—C44—C44'—C38	−117.9 (10)	C3L—C4L—C5L—C8L	−178.9 (5)
C45—C44—C44'—C38	−119.2 (12)	C4L—C5L—C6L—C7L	−0.6 (7)
C43—C44—C44'—C38	138.6 (15)	C8L—C5L—C6L—C7L	178.1 (4)
C38'—C44—C44'—C38	3.4 (11)	C5L—C6L—C7L—C2L	1.3 (7)
C45'—C44—C44'—C43	103.4 (9)	C3L—C2L—C7L—C6L	−1.1 (7)
C38—C44—C44'—C43	−138.6 (15)	C1L—C2L—C7L—C6L	179.0 (5)
C45—C44—C44'—C43	102.2 (8)	C4L—C5L—C8L—O8	−175.7 (5)
C38'—C44—C44'—C43	−135 (2)	C6L—C5L—C8L—O8	5.7 (8)
C45'—C44—C44'—C38'	−121.3 (16)	C4L—C5L—C8L—O7	6.2 (7)
C38—C44—C44'—C38'	−3.4 (11)	C6L—C5L—C8L—O7	−172.4 (5)
C45—C44—C44'—C38'	−122.5 (19)	O8—C8L—O7—C33	−5.4 (8)
C43—C44—C44'—C38'	135 (2)	C5L—C8L—O7—C33	172.7 (4)
C45'—C44—C44'—C45	1.2 (11)	C34—C33—O7—C8L	146.4 (5)
C38—C44—C44'—C45	119.2 (12)	C32—C33—O7—C8L	−93.2 (5)
C43—C44—C44'—C45	−102.2 (8)	C5S—N1S—C1S—C2S	−0.2 (8)
C38'—C44—C44'—C45	122.5 (19)	N1S—C1S—C2S—C3S	−1.1 (9)
C38—C44—C44'—C45'	117.9 (10)	C1S—C2S—C3S—C4S	2.0 (9)
C45—C44—C44'—C45'	−1.2 (11)	C2S—C3S—C4S—C5S	−1.8 (9)
C43—C44—C44'—C45'	−103.4 (9)	C1S—N1S—C5S—C4S	0.4 (8)
C38'—C44—C44'—C45'	121.3 (16)	C3S—C4S—C5S—N1S	0.5 (8)
C38'—C38—C44'—C44	−172 (3)	C10S—N2S—C6S—C7S	0.7 (7)
C37—C38—C44'—C44	87 (3)	N2S—C6S—C7S—C8S	0.0 (8)
C37'—C38—C44'—C44	52 (3)	C6S—C7S—C8S—C9S	−1.0 (8)
C39—C38—C44'—C44	−94 (2)	C7S—C8S—C9S—C10S	1.2 (8)
C38'—C38—C44'—C43	−56 (2)	C6S—N2S—C10S—C9S	−0.5 (7)
C37—C38—C44'—C43	−157.0 (13)	C8S—C9S—C10S—N2S	−0.4 (7)

(6) bis(23-methoxycarbonyl-24-nor-5beta-cholan −3alpha-yl)terephtalate

Crystal data

C58H86O8	F(000) = 996
Mr = 911.27	Dx = 1.167 Mg m^−3
Monoclinic, C2	Cu Kα radiation, λ = 1.54178 Å
a = 31.731 (6) Å	Cell parameters from 63 reflections
b = 7.727 (2) Å	θ = 16.0–21.4°
c = 11.017 (2) Å	µ = 0.59 mm^−1
β = 106.28 (3)°	T = 293 K
V = 2592.9 (10) Å^3	Needle, colourless
Z = 2	0.2 × 0.1 × 0.1 mm

Data collection

KM-4 four circle diffractometer	Rint = 0.196
Radiation source: fine-focus sealed tube	θmax = 65.8°, θmin = 5.7°
Graphite monochromator	h = −36→36
Θ–2Θ scans	k = −9→9
4425 measured reflections	l = 0→13
2419 independent reflections	2 standard reflections every 100 reflections
715 reflections with I > 2σ(I)

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	Riding
R[F^2 > 2σ(F^2)] = 0.046	w = 1/[σ^2(Fo^2) + (0.0586P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.137	(Δ/σ)max < 0.001
S = 0.86	Δρmax = 0.20 e Å^−3
2419 reflections	Δρmin = −0.14 e Å^−3
299 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
1 restraint	Extinction coefficient: 0.00071 (11)
Primary atom site location: structure-invariant direct methods	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Secondary atom site location: difference Fourier map	Absolute structure parameter: 0 (10)

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. 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 > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
C1	0.1247 (2)	−0.2289 (11)	0.0345 (7)	0.063 (3)
H1A	0.1017	−0.2194	−0.0433	0.075*
H1B	0.1431	−0.3245	0.0268	0.075*
C2	0.1033 (3)	−0.2701 (10)	0.1412 (7)	0.072 (3)
H2A	0.1260	−0.2864	0.2188	0.087*
H2B	0.0856	−0.3728	0.1244	0.087*
C3	0.0739 (2)	−0.1225 (13)	0.1525 (7)	0.072 (3)
H3	0.0491	−0.1176	0.0789	0.087*
C4	0.0979 (3)	0.0482 (12)	0.1731 (8)	0.073 (3)
H4A	0.1187	0.0512	0.2553	0.088*
H4B	0.0768	0.1383	0.1706	0.088*
C5	0.1217 (2)	0.0867 (12)	0.0728 (7)	0.062 (2)
H5	0.0997	0.1012	−0.0066	0.074*
C6	0.1452 (3)	0.2604 (12)	0.0990 (8)	0.075 (3)
H6A	0.1262	0.3486	0.1152	0.090*
H6B	0.1544	0.2951	0.0267	0.090*
C7	0.1876 (3)	0.2477 (11)	0.2137 (7)	0.074 (3)
H7A	0.1788	0.2221	0.2884	0.089*
H7B	0.2040	0.3537	0.2272	0.089*
C8	0.2177 (3)	0.1015 (11)	0.1955 (8)	0.061 (3)
H8	0.2278	0.1297	0.1236	0.073*
C9	0.1922 (2)	−0.0709 (12)	0.1687 (7)	0.054 (2)
H9	0.1815	−0.0923	0.2406	0.065*
C10	0.1513 (3)	−0.0601 (12)	0.0518 (6)	0.053 (2)
C11	0.2230 (3)	−0.2229 (11)	0.1639 (8)	0.075 (3)
H11A	0.2325	−0.2072	0.0893	0.090*
H11B	0.2070	−0.3296	0.1550	0.090*
C12	0.2645 (2)	−0.2281 (11)	0.2769 (8)	0.074 (3)
H12A	0.2835	−0.3184	0.2634	0.089*
H12B	0.2554	−0.2573	0.3504	0.089*
C13	0.2895 (2)	−0.0589 (12)	0.2976 (7)	0.058 (2)
C14	0.2569 (3)	0.0789 (11)	0.3110 (7)	0.057 (2)
H14	0.2453	0.0446	0.3791	0.068*
C15	0.2855 (3)	0.2370 (11)	0.3585 (8)	0.081 (3)
H15A	0.2717	0.3131	0.4046	0.097*
H15B	0.2903	0.2981	0.2876	0.097*
C16	0.3297 (3)	0.1541 (13)	0.4437 (8)	0.085 (3)
H16A	0.3331	0.1824	0.5307	0.102*
H16B	0.3545	0.1972	0.4195	0.102*
C17	0.3253 (3)	−0.0410 (10)	0.4253 (7)	0.062 (2)
H17	0.3146	−0.0897	0.4912	0.075*
C18	0.3086 (2)	−0.0227 (10)	0.1883 (6)	0.074 (3)
H18A	0.3244	0.0846	0.2009	0.089*
H18B	0.3281	−0.1153	0.1820	0.089*
H18C	0.2850	−0.0166	0.1117	0.089*
C19	0.1637 (2)	−0.0328 (11)	−0.0699 (6)	0.076 (3)
H19A	0.1812	0.0694	−0.0668	0.092*
H19B	0.1802	−0.1324	−0.0817	0.092*
H19C	0.1375	−0.0240	−0.1391	0.092*
C20	0.3707 (3)	−0.1219 (12)	0.4403 (7)	0.071 (3)
H20	0.3836	−0.0718	0.3795	0.085*
C21	0.3670 (3)	−0.3160 (13)	0.4184 (9)	0.116 (4)
H21A	0.3489	−0.3419	0.3348	0.139*
H21B	0.3954	−0.3674	0.4307	0.139*
H21C	0.3535	−0.3619	0.4795	0.139*
C22	0.4015 (3)	−0.0883 (13)	0.5720 (7)	0.079 (3)
H22A	0.3911	−0.1585	0.6295	0.095*
H22B	0.4006	0.0307	0.5962	0.095*
C23	0.4485 (3)	−0.1391 (14)	0.5824 (8)	0.104 (3)
H23A	0.4580	−0.0749	0.5202	0.124*
H23B	0.4496	−0.2601	0.5636	0.124*
C24	0.4799 (4)	−0.1115 (19)	0.7105 (12)	0.118 (5)
C25	0.5476 (4)	−0.094 (3)	0.8394 (12)	0.294 (11)
H25C	0.5783	−0.0970	0.8444	0.353*
H25B	0.5404	0.0178	0.8667	0.353*
H25A	0.5411	−0.1817	0.8929	0.353*
C1L	0.0173 (3)	−0.1362 (13)	0.2566 (8)	0.069 (3)
C2L	0.0091 (3)	−0.1497 (10)	0.3828 (7)	0.055 (2)
C7L	0.0423 (2)	−0.1538 (12)	0.4911 (7)	0.064 (2)
H7L	0.0716	−0.1145	0.4988	0.077*
C3L	−0.0341 (2)	−0.1547 (11)	0.3914 (7)	0.078 (3)
H3L	−0.0559	−0.1276	0.3139	0.093*
O5	0.05878 (18)	−0.1524 (8)	0.2655 (4)	0.0811 (19)
O1	0.4700 (3)	−0.0817 (13)	0.8018 (7)	0.136 (4)
O2	0.5204 (2)	−0.1156 (13)	0.7072 (6)	0.148 (3)
O6	−0.01065 (18)	−0.1132 (13)	0.1614 (5)	0.131 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.072 (7)	0.069 (6)	0.051 (6)	0.001 (6)	0.025 (5)	−0.006 (5)
C2	0.075 (6)	0.082 (7)	0.065 (6)	−0.009 (6)	0.028 (5)	−0.012 (6)
C3	0.071 (6)	0.097 (8)	0.049 (5)	0.006 (7)	0.017 (5)	0.000 (6)
C4	0.073 (6)	0.077 (7)	0.075 (6)	0.014 (6)	0.028 (5)	0.002 (6)
C5	0.070 (6)	0.075 (7)	0.041 (5)	0.018 (6)	0.018 (4)	−0.002 (5)
C6	0.087 (7)	0.062 (7)	0.085 (6)	0.013 (6)	0.038 (5)	0.010 (6)
C7	0.072 (6)	0.056 (6)	0.094 (7)	−0.007 (6)	0.025 (5)	0.003 (5)
C8	0.078 (7)	0.047 (7)	0.063 (6)	0.012 (6)	0.030 (5)	0.007 (5)
C9	0.071 (6)	0.041 (6)	0.054 (5)	0.001 (5)	0.024 (4)	0.007 (5)
C10	0.070 (6)	0.052 (6)	0.042 (5)	0.013 (6)	0.023 (4)	0.008 (5)
C11	0.080 (7)	0.051 (6)	0.088 (7)	0.013 (6)	0.011 (6)	−0.013 (5)
C12	0.066 (7)	0.064 (7)	0.086 (7)	0.004 (6)	0.010 (6)	0.002 (6)
C13	0.046 (5)	0.071 (7)	0.057 (6)	−0.013 (6)	0.015 (4)	−0.007 (5)
C14	0.064 (6)	0.057 (6)	0.054 (5)	−0.002 (6)	0.025 (5)	−0.004 (5)
C15	0.109 (7)	0.049 (6)	0.088 (7)	−0.002 (6)	0.031 (6)	−0.004 (5)
C16	0.085 (7)	0.092 (8)	0.075 (7)	0.005 (6)	0.016 (6)	−0.003 (6)
C17	0.078 (6)	0.047 (6)	0.064 (6)	−0.005 (6)	0.023 (5)	−0.001 (5)
C18	0.089 (7)	0.076 (7)	0.066 (5)	0.000 (5)	0.033 (5)	0.000 (5)
C19	0.095 (6)	0.084 (7)	0.051 (5)	−0.002 (6)	0.023 (5)	−0.004 (5)
C20	0.071 (6)	0.072 (8)	0.063 (6)	0.005 (6)	0.009 (4)	−0.008 (5)
C21	0.090 (8)	0.090 (8)	0.144 (10)	0.030 (7)	−0.008 (7)	−0.032 (8)
C22	0.084 (6)	0.071 (7)	0.075 (6)	0.003 (6)	0.010 (5)	−0.007 (6)
C23	0.093 (7)	0.116 (10)	0.088 (7)	−0.009 (8)	0.003 (6)	0.003 (8)
C24	0.069 (8)	0.113 (11)	0.140 (12)	−0.009 (9)	−0.023 (9)	−0.022 (11)
C25	0.208 (14)	0.251 (19)	0.280 (17)	−0.043 (16)	−0.166 (14)	0.084 (18)
C1L	0.052 (5)	0.104 (8)	0.055 (6)	0.004 (6)	0.022 (5)	0.002 (6)
C2L	0.047 (5)	0.068 (6)	0.047 (5)	0.002 (5)	0.008 (4)	−0.001 (5)
C7L	0.051 (5)	0.083 (7)	0.059 (5)	−0.016 (5)	0.019 (5)	−0.006 (6)
C3L	0.044 (5)	0.123 (8)	0.062 (6)	0.003 (5)	0.010 (4)	−0.006 (7)
O5	0.074 (4)	0.116 (5)	0.060 (4)	0.024 (4)	0.030 (3)	0.017 (4)
O1	0.148 (7)	0.141 (7)	0.101 (6)	0.001 (6)	0.003 (5)	−0.029 (6)
O2	0.073 (4)	0.239 (10)	0.114 (6)	0.001 (7)	−0.002 (4)	0.020 (7)
O6	0.070 (4)	0.262 (10)	0.052 (3)	0.018 (6)	0.005 (3)	0.017 (6)

Geometric parameters (Å, º)

C1—C10	1.536 (9)	C13—C17	1.547 (9)
C1—C2	1.546 (9)	C14—C15	1.525 (10)
C2—C3	1.500 (10)	C15—C16	1.586 (10)
C3—O5	1.472 (8)	C16—C17	1.522 (11)
C3—C4	1.508 (12)	C17—C20	1.535 (9)
C4—C5	1.533 (9)	C20—C21	1.519 (11)
C5—C6	1.524 (11)	C20—C22	1.527 (9)
C5—C10	1.530 (9)	C22—C23	1.517 (9)
C6—C7	1.568 (10)	C23—C24	1.497 (12)
C7—C8	1.528 (9)	C24—O1	1.156 (12)
C8—C14	1.520 (11)	C24—O2	1.296 (11)
C8—C9	1.543 (10)	C25—O2	1.481 (11)
C9—C11	1.538 (10)	C1L—O6	1.182 (8)
C9—C10	1.555 (8)	C1L—O5	1.298 (7)
C10—C19	1.515 (8)	C1L—C2L	1.489 (9)
C11—C12	1.538 (10)	C2L—C7L	1.351 (8)
C12—C13	1.513 (10)	C2L—C3L	1.400 (8)
C13—C18	1.518 (9)	C7L—C3L^i	1.390 (9)
C13—C14	1.521 (10)	C3L—C7L^i	1.390 (9)
C10—C1—C2	115.1 (6)	C18—C13—C17	110.5 (6)
C3—C2—C1	108.8 (7)	C14—C13—C17	101.3 (7)
O5—C3—C2	108.0 (7)	C8—C14—C13	114.7 (7)
O5—C3—C4	106.3 (7)	C8—C14—C15	117.7 (7)
C2—C3—C4	112.2 (6)	C13—C14—C15	103.7 (7)
C3—C4—C5	113.0 (7)	C14—C15—C16	102.8 (7)
C6—C5—C10	113.1 (7)	C17—C16—C15	106.8 (7)
C6—C5—C4	110.4 (7)	C16—C17—C20	110.0 (7)
C10—C5—C4	114.4 (7)	C16—C17—C13	103.0 (7)
C5—C6—C7	111.2 (7)	C20—C17—C13	119.3 (7)
C8—C7—C6	111.5 (7)	C21—C20—C22	108.6 (8)
C14—C8—C7	111.7 (7)	C21—C20—C17	110.9 (7)
C14—C8—C9	108.8 (7)	C22—C20—C17	111.3 (7)
C7—C8—C9	110.5 (6)	C23—C22—C20	112.5 (7)
C11—C9—C8	111.2 (6)	C24—C23—C22	114.5 (9)
C11—C9—C10	113.8 (7)	O1—C24—O2	122.8 (12)
C8—C9—C10	112.5 (7)	O1—C24—C23	125.3 (12)
C19—C10—C5	110.8 (7)	O2—C24—C23	111.8 (12)
C19—C10—C1	106.2 (7)	O6—C1L—O5	125.1 (7)
C5—C10—C1	108.0 (6)	O6—C1L—C2L	123.7 (8)
C19—C10—C9	112.1 (6)	O5—C1L—C2L	111.2 (7)
C5—C10—C9	108.7 (6)	C7L—C2L—C3L	118.3 (7)
C1—C10—C9	111.1 (7)	C7L—C2L—C1L	122.0 (8)
C12—C11—C9	113.6 (7)	C3L—C2L—C1L	119.7 (7)
C13—C12—C11	113.1 (7)	C2L—C7L—C3L^i	121.3 (6)
C12—C13—C18	110.4 (7)	C7L^i—C3L—C2L	120.3 (6)
C12—C13—C14	106.1 (6)	C1L—O5—C3	119.0 (6)
C18—C13—C14	112.5 (7)	C24—O2—C25	106.2 (10)
C12—C13—C17	115.8 (7)
C10—C1—C2—C3	57.6 (9)	C12—C13—C14—C8	−61.6 (9)
C1—C2—C3—O5	−172.1 (6)	C18—C13—C14—C8	59.2 (9)
C1—C2—C3—C4	−55.4 (8)	C17—C13—C14—C8	177.1 (6)
O5—C3—C4—C5	171.5 (6)	C12—C13—C14—C15	168.6 (7)
C2—C3—C4—C5	53.8 (9)	C18—C13—C14—C15	−70.6 (8)
C3—C4—C5—C6	−180.0 (7)	C17—C13—C14—C15	47.4 (8)
C3—C4—C5—C10	−51.1 (10)	C8—C14—C15—C16	−161.4 (7)
C10—C5—C6—C7	−55.2 (9)	C13—C14—C15—C16	−33.5 (8)
C4—C5—C6—C7	74.4 (8)	C14—C15—C16—C17	7.1 (9)
C5—C6—C7—C8	53.4 (9)	C15—C16—C17—C20	149.5 (6)
C6—C7—C8—C14	−175.3 (7)	C15—C16—C17—C13	21.3 (9)
C6—C7—C8—C9	−53.9 (8)	C12—C13—C17—C16	−156.1 (7)
C14—C8—C9—C11	−51.1 (8)	C18—C13—C17—C16	77.5 (9)
C7—C8—C9—C11	−174.1 (7)	C14—C13—C17—C16	−41.9 (8)
C14—C8—C9—C10	179.8 (6)	C12—C13—C17—C20	81.8 (9)
C7—C8—C9—C10	56.8 (8)	C18—C13—C17—C20	−44.6 (11)
C6—C5—C10—C19	−67.5 (9)	C14—C13—C17—C20	−164.0 (7)
C4—C5—C10—C19	165.0 (7)	C16—C17—C20—C21	−178.3 (7)
C6—C5—C10—C1	176.6 (7)	C13—C17—C20—C21	−59.7 (10)
C4—C5—C10—C1	49.1 (8)	C16—C17—C20—C22	60.7 (9)
C6—C5—C10—C9	56.0 (9)	C13—C17—C20—C22	179.3 (8)
C4—C5—C10—C9	−71.5 (9)	C21—C20—C22—C23	67.6 (10)
C2—C1—C10—C19	−172.4 (7)	C17—C20—C22—C23	−170.1 (7)
C2—C1—C10—C5	−53.5 (8)	C20—C22—C23—C24	−179.0 (10)
C2—C1—C10—C9	65.5 (8)	C22—C23—C24—O1	12 (2)
C11—C9—C10—C19	−61.7 (10)	C22—C23—C24—O2	−164.2 (10)
C8—C9—C10—C19	66.1 (9)	O6—C1L—C2L—C7L	−171.4 (12)
C11—C9—C10—C5	175.6 (6)	O5—C1L—C2L—C7L	8.5 (13)
C8—C9—C10—C5	−56.7 (9)	O6—C1L—C2L—C3L	7.2 (16)
C11—C9—C10—C1	56.9 (8)	O5—C1L—C2L—C3L	−173.0 (8)
C8—C9—C10—C1	−175.3 (6)	C3L—C2L—C7L—C3L^i	−3.0 (12)
C8—C9—C11—C12	49.0 (9)	C1L—C2L—C7L—C3L^i	175.6 (8)
C10—C9—C11—C12	177.3 (7)	C7L—C2L—C3L—C7L^i	3.6 (11)
C9—C11—C12—C13	−52.6 (10)	C1L—C2L—C3L—C7L^i	−175.0 (9)
C11—C12—C13—C18	−66.7 (9)	O6—C1L—O5—C3	6.9 (17)
C11—C12—C13—C14	55.5 (9)	C2L—C1L—O5—C3	−173.0 (7)
C11—C12—C13—C17	166.9 (7)	C2—C3—O5—C1L	−132.1 (8)
C7—C8—C14—C13	−177.2 (7)	C4—C3—O5—C1L	107.3 (9)
C9—C8—C14—C13	60.4 (9)	O1—C24—O2—C25	6 (2)
C7—C8—C14—C15	−54.8 (10)	C23—C24—O2—C25	−177.9 (11)
C9—C8—C14—C15	−177.1 (6)

Symmetry code: (i) −x, y, −z+1.

(70.5MeOH) bis(23-methoxycarbonyl-24-nor-5beta-cholan-3alpha-yl) piperazine 1,4-dicarboxylate

Crystal data

C56H90N2O8·0.5(CH3OH)	Z = 1
Mr = 935.32	F(000) = 513
Triclinic, P1	Dx = 1.194 Mg m^−3
a = 7.7755 (9) Å	Melting point: 290 K
b = 9.8697 (11) Å	Mo Kα radiation, λ = 0.71073 Å
c = 17.754 (2) Å	Cell parameters from 1437 reflections
α = 103.040 (13)°	µ = 0.08 mm^−1
β = 101.086 (10)°	T = 130 K
γ = 90.463 (9)°	Plate, colourless
V = 1300.7 (3) Å^3	0.40 × 0.40 × 0.05 mm

Data collection

Kuma KM4CCD κ-geometry diffractometer	2473 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.052
Graphite monochromator	θmax = 25.1°, θmin = 3.3°
ω scans	h = −7→9
10039 measured reflections	k = −11→11
4568 independent reflections	l = −21→17

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.070	Riding
wR(F^2) = 0.159	w = 1/[σ^2(Fo^2) + (0.0706P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.98	(Δ/σ)max < 0.001
4568 reflections	Δρmax = 0.29 e Å^−3
619 parameters	Δρmin = −0.22 e Å^−3
27 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0 (10)

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. 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 > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.2850 (9)	−0.4455 (7)	−0.2515 (4)	0.0350 (19)
H1A	0.3752	−0.4750	−0.2808	0.042*
H1B	0.3027	−0.4875	−0.2070	0.042*
C2	0.3051 (9)	−0.2868 (7)	−0.2216 (4)	0.0376 (19)
H2A	0.4201	−0.2600	−0.1900	0.045*
H2B	0.2901	−0.2428	−0.2653	0.045*
C3	0.1669 (9)	−0.2415 (7)	−0.1727 (4)	0.0379 (19)
H3	0.1839	−0.2819	−0.1276	0.045*
C4	−0.0158 (9)	−0.2840 (7)	−0.2236 (4)	0.0332 (18)
H4A	−0.0338	−0.2374	−0.2662	0.040*
H4B	−0.1029	−0.2556	−0.1924	0.040*
C5	−0.0372 (9)	−0.4426 (7)	−0.2571 (4)	0.0327 (19)
H5	−0.0243	−0.4852	−0.2129	0.039*
C6	−0.2238 (9)	−0.4843 (7)	−0.3063 (4)	0.0407 (19)
H6A	−0.2457	−0.5829	−0.3144	0.049*
H6B	−0.3073	−0.4383	−0.2773	0.049*
C7	−0.2501 (8)	−0.4461 (7)	−0.3851 (4)	0.0327 (17)
H7A	−0.2498	−0.3465	−0.3766	0.039*
H7B	−0.3631	−0.4833	−0.4156	0.039*
C8	−0.1104 (8)	−0.4983 (7)	−0.4314 (4)	0.0308 (18)
H8	−0.1199	−0.5983	−0.4436	0.037*
C9	0.0753 (8)	−0.4521 (7)	−0.3821 (4)	0.0249 (16)
H9	0.0792	−0.3521	−0.3681	0.030*
C10	0.1074 (9)	−0.4989 (7)	−0.3037 (4)	0.0322 (18)
C11	0.2211 (9)	−0.4914 (8)	−0.4299 (4)	0.041 (2)
H11A	0.2340	−0.5900	−0.4381	0.049*
H11B	0.3301	−0.4457	−0.3994	0.049*
C12	0.1857 (8)	−0.4527 (8)	−0.5123 (4)	0.040 (2)
H12A	0.1931	−0.3532	−0.5044	0.047*
H12B	0.2744	−0.4896	−0.5410	0.047*
C13	0.0047 (8)	−0.5088 (7)	−0.5615 (4)	0.0254 (17)
C14	−0.1327 (8)	−0.4530 (7)	−0.5105 (4)	0.0274 (18)
H14	−0.1145	−0.3535	−0.4969	0.033*
C15	−0.3097 (8)	−0.4843 (7)	−0.5672 (4)	0.0303 (16)
H15A	−0.3946	−0.4200	−0.5506	0.036*
H15B	−0.3537	−0.5775	−0.5716	0.036*
C16	−0.2645 (8)	−0.4677 (7)	−0.6459 (4)	0.0389 (18)
H16A	−0.3176	−0.3872	−0.6602	0.047*
H16B	−0.3082	−0.5481	−0.6874	0.047*
C17	−0.0612 (9)	−0.4502 (7)	−0.6343 (4)	0.0338 (18)
H17A	−0.0305	−0.3520	−0.6196	0.041*
C18	−0.0022 (9)	−0.6692 (6)	−0.5845 (4)	0.0360 (18)
H18A	0.0975	−0.7002	−0.6091	0.043*
H18B	−0.1121	−0.7037	−0.6218	0.043*
H18C	0.0034	−0.7056	−0.5371	0.043*
C19	0.1021 (11)	−0.6576 (8)	−0.3165 (5)	0.052 (2)
H19A	0.2066	−0.6933	−0.3358	0.062*
H19B	−0.0033	−0.6981	−0.3553	0.062*
H19C	0.0996	−0.6830	−0.2664	0.062*
C20	0.0083 (9)	−0.5105 (7)	−0.7096 (4)	0.0376 (18)
H20	−0.0173	−0.6093	−0.7225	0.045*
C21	0.2071 (8)	−0.4876 (7)	−0.6999 (4)	0.0396 (18)
H21A	0.2415	−0.3891	−0.6762	0.048*
H21B	0.2398	−0.5140	−0.7517	0.048*
H21C	0.2673	−0.5449	−0.6656	0.048*
C22	−0.0906 (10)	−0.4549 (8)	−0.7796 (4)	0.048 (2)
H22A	−0.2140	−0.4598	−0.7798	0.057*
H22B	−0.0548	−0.3586	−0.7717	0.057*
C23	−0.0608 (12)	−0.5351 (9)	−0.8616 (5)	0.059 (2)
H23A	−0.1169	−0.4891	−0.9013	0.071*
H23B	0.0626	−0.5342	−0.8616	0.071*
C24	−0.1327 (13)	−0.6802 (12)	−0.8801 (5)	0.066 (3)
O1	−0.2530 (8)	−0.7241 (7)	−0.8575 (4)	0.085 (2)
O2	−0.0498 (9)	−0.7651 (7)	−0.9288 (4)	0.0841 (19)
C25	−0.1195 (14)	−0.9120 (10)	−0.9567 (7)	0.091 (3)
H25A	−0.1223	−0.9520	−0.9111	0.109*
H25B	−0.0436	−0.9655	−0.9893	0.109*
H25C	−0.2386	−0.9156	−0.9880	0.109*
C31	0.5709 (9)	0.9424 (8)	0.1914 (4)	0.040 (2)
H31A	0.6859	0.9673	0.2235	0.047*
H31B	0.5617	0.9850	0.1473	0.047*
C32	0.5532 (9)	0.7862 (8)	0.1613 (4)	0.043 (2)
H32A	0.6409	0.7569	0.1306	0.052*
H32B	0.5715	0.7421	0.2050	0.052*
C33	0.3740 (9)	0.7429 (8)	0.1119 (4)	0.039 (2)
H33	0.3604	0.7818	0.0663	0.047*
C34	0.2335 (9)	0.7949 (8)	0.1568 (4)	0.039 (2)
H34A	0.1206	0.7703	0.1227	0.047*
H34B	0.2398	0.7492	0.1995	0.047*
C35	0.2500 (9)	0.9512 (7)	0.1895 (4)	0.037 (2)
H35	0.2331	0.9933	0.1450	0.045*
C36	0.1063 (8)	0.9999 (7)	0.2355 (4)	0.0392 (18)
H36A	−0.0047	0.9599	0.2041	0.047*
H36B	0.1027	1.0993	0.2439	0.047*
C37	0.1307 (8)	0.9609 (7)	0.3146 (4)	0.042 (2)
H37A	0.1152	0.8616	0.3059	0.050*
H37B	0.0426	1.0020	0.3424	0.050*
C38	0.3132 (9)	1.0080 (8)	0.3665 (4)	0.0349 (19)
H38	0.3220	1.1079	0.3796	0.042*
C39	0.4588 (8)	0.9547 (8)	0.3193 (4)	0.0332 (19)
H39	0.4450	0.8548	0.3058	0.040*
C40	0.4368 (9)	1.0017 (7)	0.2390 (4)	0.0332 (19)
C41	0.6432 (9)	0.9930 (8)	0.3723 (4)	0.038 (2)
H41A	0.7291	0.9492	0.3441	0.046*
H41B	0.6662	1.0919	0.3831	0.046*
C42	0.6650 (9)	0.9487 (8)	0.4505 (4)	0.038 (2)
H42A	0.7796	0.9794	0.4816	0.045*
H42B	0.6556	0.8489	0.4403	0.045*
C43	0.5243 (9)	1.0099 (7)	0.4973 (4)	0.0308 (18)
C44	0.3460 (8)	0.9587 (7)	0.4426 (4)	0.0282 (17)
H44	0.3458	0.8589	0.4279	0.034*
C45	0.2139 (8)	0.9937 (7)	0.4971 (4)	0.0393 (18)
H45A	0.1112	0.9317	0.4784	0.047*
H45B	0.1793	1.0877	0.5009	0.047*
C46	0.3147 (8)	0.9750 (7)	0.5780 (4)	0.0344 (17)
H46A	0.2650	0.8959	0.5909	0.041*
H46B	0.3074	1.0561	0.6187	0.041*
C47	0.5120 (8)	0.9521 (7)	0.5709 (4)	0.0319 (18)
H47	0.5249	0.8534	0.5570	0.038*
C48	0.5454 (9)	1.1688 (6)	0.5208 (4)	0.0329 (18)
H48A	0.5230	1.2058	0.4733	0.039*
H48B	0.6652	1.1974	0.5500	0.039*
H48C	0.4617	1.2050	0.5542	0.039*
C49	0.4561 (10)	1.1624 (7)	0.2545 (4)	0.046 (2)
H49A	0.5778	1.1941	0.2793	0.055*
H49B	0.3779	1.2041	0.2895	0.055*
H49C	0.4247	1.1908	0.2043	0.055*
C50	0.6381 (9)	1.0097 (7)	0.6485 (4)	0.0357 (17)
H50	0.6250	1.1083	0.6632	0.043*
C51	0.8324 (9)	0.9864 (7)	0.6414 (4)	0.047 (2)
H51A	0.8445	0.8882	0.6174	0.057*
H51B	0.9079	1.0114	0.6940	0.057*
H51C	0.8674	1.0447	0.6084	0.057*
C52	0.5906 (10)	0.9461 (8)	0.7139 (4)	0.047 (2)
H52A	0.4656	0.9441	0.7097	0.057*
H52B	0.6257	0.8518	0.7062	0.057*
C53	0.6773 (11)	1.0251 (10)	0.7965 (5)	0.064 (3)
H53A	0.6463	0.9788	0.8346	0.076*
H53B	0.8023	1.0243	0.8014	0.076*
C54	0.6252 (14)	1.1757 (13)	0.8152 (5)	0.073 (3)
O3	0.4860 (10)	1.2153 (8)	0.7847 (4)	0.127 (3)
O4	0.7380 (9)	1.2594 (7)	0.8674 (5)	0.087 (2)
C55	0.6974 (13)	1.4017 (11)	0.8861 (6)	0.091 (3)
H55A	0.6749	1.4367	0.8378	0.110*
H55B	0.7965	1.4561	0.9236	0.110*
H55C	0.5928	1.4104	0.9097	0.110*
O5	0.1743 (7)	−0.0883 (5)	−0.1475 (3)	0.0473 (14)
O6	0.3930 (7)	−0.0962 (5)	−0.0439 (3)	0.0482 (14)
C1L	0.2941 (10)	−0.0306 (8)	−0.0795 (5)	0.044 (2)
N2L	0.2843 (9)	0.1088 (6)	−0.0612 (3)	0.0541 (19)
C3L	0.4336 (17)	0.1899 (12)	−0.0041 (7)	0.030 (3)*	0.50
H3LA	0.5180	0.2224	−0.0298	0.036*	0.50
H3LB	0.4909	0.1325	0.0292	0.036*	0.50
C3L'	0.3607 (19)	0.1774 (13)	0.0239 (8)	0.036 (4)*	0.50
H3LC	0.4580	0.1273	0.0436	0.044*	0.50
H3LD	0.2726	0.1750	0.0548	0.044*	0.50
C4L	0.349 (2)	0.3133 (14)	0.0471 (7)	0.034 (4)*	0.50
H4LA	0.2632	0.2805	0.0722	0.041*	0.50
H4LB	0.4391	0.3682	0.0872	0.041*	0.50
C4L'	0.419 (2)	0.3272 (13)	0.0325 (8)	0.039 (4)*	0.50
H4LC	0.4540	0.3739	0.0871	0.047*	0.50
H4LD	0.5172	0.3300	0.0074	0.047*	0.50
N5L	0.2687 (8)	0.3968 (6)	−0.0070 (3)	0.0510 (18)
C6L	0.1201 (18)	0.3133 (13)	−0.0703 (7)	0.032 (4)*	0.50
H6LA	0.0349	0.2784	−0.0458	0.039*	0.50
H6LB	0.0629	0.3711	−0.1033	0.039*	0.50
C6L'	0.203 (2)	0.3314 (14)	−0.0878 (8)	0.045 (4)*	0.50
H6LC	0.1060	0.3813	−0.1084	0.053*	0.50
H6LD	0.2908	0.3311	−0.1189	0.053*	0.50
C7L	0.208 (2)	0.1950 (14)	−0.1199 (8)	0.042 (4)*	0.50
H7LA	0.1208	0.1393	−0.1611	0.050*	0.50
H7LB	0.2959	0.2296	−0.1434	0.050*	0.50
C7L'	0.1423 (19)	0.1879 (13)	−0.0947 (9)	0.040 (4)*	0.50
H7LC	0.0509	0.1884	−0.0652	0.048*	0.50
H7LD	0.0948	0.1434	−0.1488	0.048*	0.50
C8L	0.2546 (11)	0.5369 (8)	0.0172 (4)	0.0385 (19)
O7	0.3624 (7)	0.5912 (5)	0.0854 (3)	0.0437 (13)
O8	0.1537 (6)	0.6037 (5)	−0.0223 (3)	0.0484 (14)
C1S	0.765 (2)	−0.2524 (19)	−0.0309 (11)	0.051 (4)	0.50
H1S1	0.7446	−0.1558	−0.0341	0.061*	0.50
H1S2	0.8307	−0.2955	−0.0713	0.061*	0.50
H1S3	0.8331	−0.2538	0.0214	0.061*	0.50
O1S	0.6087 (19)	−0.3244 (11)	−0.0432 (5)	0.075 (4)	0.50
H1S	0.5300	−0.2847	−0.0685	0.089*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.027 (4)	0.044 (5)	0.035 (4)	−0.001 (4)	0.000 (3)	0.016 (4)
C2	0.030 (5)	0.041 (5)	0.045 (5)	−0.003 (4)	0.003 (4)	0.020 (4)
C3	0.052 (5)	0.022 (4)	0.041 (5)	−0.001 (4)	0.010 (4)	0.009 (4)
C4	0.034 (5)	0.037 (5)	0.030 (4)	0.004 (4)	0.007 (3)	0.010 (4)
C5	0.040 (5)	0.027 (4)	0.034 (4)	−0.017 (4)	0.000 (4)	0.019 (4)
C6	0.034 (5)	0.050 (5)	0.045 (5)	−0.008 (4)	0.018 (4)	0.018 (4)
C7	0.022 (4)	0.039 (4)	0.039 (4)	−0.002 (3)	0.009 (3)	0.012 (3)
C8	0.020 (4)	0.028 (4)	0.043 (5)	−0.005 (3)	−0.002 (3)	0.014 (4)
C9	0.032 (4)	0.015 (4)	0.029 (4)	0.003 (3)	0.009 (3)	0.005 (3)
C10	0.026 (4)	0.024 (4)	0.044 (5)	0.000 (3)	0.009 (4)	0.000 (4)
C11	0.025 (4)	0.042 (5)	0.048 (5)	−0.001 (4)	0.002 (4)	−0.002 (4)
C12	0.016 (4)	0.058 (6)	0.048 (5)	0.006 (4)	0.014 (3)	0.011 (4)
C13	0.022 (4)	0.027 (4)	0.034 (4)	0.009 (3)	0.012 (3)	0.014 (3)
C14	0.023 (4)	0.016 (4)	0.044 (5)	0.005 (3)	0.012 (3)	0.005 (3)
C15	0.022 (4)	0.033 (4)	0.040 (4)	0.003 (3)	0.005 (3)	0.019 (3)
C16	0.030 (4)	0.035 (4)	0.047 (5)	0.002 (3)	−0.001 (3)	0.007 (4)
C17	0.039 (5)	0.025 (4)	0.040 (4)	0.002 (3)	0.014 (3)	0.008 (3)
C18	0.043 (5)	0.023 (4)	0.042 (5)	0.008 (3)	0.006 (3)	0.008 (4)
C19	0.063 (6)	0.042 (5)	0.043 (5)	0.008 (4)	−0.011 (4)	0.013 (4)
C20	0.044 (5)	0.034 (4)	0.035 (4)	0.000 (4)	0.006 (3)	0.009 (3)
C21	0.037 (5)	0.046 (4)	0.040 (4)	−0.002 (4)	0.013 (3)	0.015 (4)
C22	0.059 (5)	0.045 (5)	0.045 (5)	0.003 (4)	0.017 (4)	0.017 (4)
C23	0.066 (6)	0.066 (6)	0.045 (5)	−0.017 (5)	0.002 (4)	0.016 (5)
C24	0.058 (6)	0.123 (10)	0.020 (5)	0.006 (6)	0.024 (4)	0.006 (5)
O1	0.074 (5)	0.097 (5)	0.070 (4)	−0.024 (4)	0.031 (4)	−0.019 (4)
O2	0.094 (5)	0.081 (5)	0.082 (5)	−0.005 (4)	0.035 (4)	0.014 (4)
C25	0.084 (8)	0.064 (7)	0.120 (9)	−0.004 (6)	0.037 (7)	0.000 (6)
C31	0.028 (5)	0.051 (6)	0.042 (5)	0.010 (4)	0.012 (4)	0.010 (4)
C32	0.039 (5)	0.051 (6)	0.041 (5)	0.013 (4)	0.015 (4)	0.008 (4)
C33	0.030 (5)	0.046 (5)	0.045 (5)	0.004 (4)	0.005 (4)	0.018 (4)
C34	0.029 (5)	0.041 (5)	0.045 (5)	−0.002 (4)	−0.002 (4)	0.012 (4)
C35	0.041 (5)	0.025 (4)	0.039 (5)	0.015 (4)	0.000 (4)	0.000 (4)
C36	0.025 (4)	0.052 (5)	0.038 (4)	0.010 (3)	−0.005 (3)	0.014 (4)
C37	0.013 (4)	0.046 (5)	0.059 (5)	−0.003 (3)	0.011 (4)	−0.005 (4)
C38	0.034 (5)	0.029 (4)	0.041 (5)	0.009 (4)	0.002 (4)	0.011 (4)
C39	0.014 (4)	0.031 (4)	0.051 (5)	−0.001 (3)	0.012 (3)	−0.001 (4)
C40	0.027 (4)	0.032 (5)	0.041 (5)	−0.002 (3)	−0.001 (3)	0.015 (4)
C41	0.030 (5)	0.042 (5)	0.045 (5)	0.000 (4)	0.013 (4)	0.007 (4)
C42	0.027 (4)	0.049 (5)	0.038 (5)	0.002 (4)	0.003 (3)	0.014 (4)
C43	0.028 (4)	0.017 (4)	0.042 (5)	−0.003 (3)	0.007 (3)	−0.004 (3)
C44	0.031 (4)	0.016 (4)	0.032 (4)	−0.005 (3)	0.001 (3)	−0.001 (3)
C45	0.023 (4)	0.034 (4)	0.059 (5)	−0.001 (3)	0.013 (4)	0.003 (4)
C46	0.044 (5)	0.027 (4)	0.036 (4)	0.000 (3)	0.017 (3)	0.007 (3)
C47	0.029 (4)	0.022 (4)	0.045 (5)	−0.005 (3)	0.012 (3)	0.005 (3)
C48	0.029 (4)	0.029 (4)	0.041 (4)	−0.008 (3)	0.001 (3)	0.013 (4)
C49	0.058 (5)	0.027 (5)	0.055 (5)	−0.010 (4)	0.005 (4)	0.019 (4)
C50	0.030 (4)	0.035 (4)	0.042 (4)	0.001 (3)	0.003 (3)	0.012 (3)
C51	0.042 (5)	0.040 (4)	0.057 (5)	−0.010 (4)	−0.003 (4)	0.018 (4)
C52	0.044 (5)	0.059 (6)	0.044 (5)	0.003 (4)	0.002 (4)	0.027 (4)
C53	0.057 (6)	0.078 (7)	0.062 (6)	0.006 (5)	0.017 (5)	0.026 (5)
C54	0.068 (7)	0.108 (9)	0.043 (6)	0.041 (7)	0.015 (5)	0.013 (6)
O3	0.108 (6)	0.142 (7)	0.092 (5)	0.084 (5)	−0.017 (5)	−0.025 (5)
O4	0.077 (5)	0.056 (4)	0.126 (6)	0.014 (4)	0.013 (5)	0.020 (4)
C55	0.068 (7)	0.093 (9)	0.126 (10)	0.020 (6)	0.016 (6)	0.054 (8)
O5	0.064 (4)	0.029 (3)	0.044 (3)	0.008 (3)	−0.002 (3)	0.007 (3)
O6	0.060 (4)	0.033 (3)	0.046 (3)	0.008 (3)	−0.012 (3)	0.017 (3)
C1L	0.050 (5)	0.040 (6)	0.038 (5)	−0.002 (4)	−0.003 (4)	0.012 (4)
N2L	0.080 (5)	0.024 (4)	0.042 (4)	0.000 (3)	−0.021 (3)	0.003 (3)
N5L	0.069 (5)	0.042 (4)	0.037 (4)	0.015 (4)	−0.001 (3)	0.008 (3)
C8L	0.057 (5)	0.027 (5)	0.031 (5)	0.002 (4)	0.016 (4)	0.001 (4)
O7	0.062 (4)	0.024 (3)	0.037 (3)	0.002 (3)	0.002 (3)	−0.001 (3)
O8	0.054 (4)	0.037 (3)	0.053 (4)	0.010 (3)	0.009 (3)	0.008 (3)
C1S	0.046 (9)	0.034 (8)	0.065 (9)	−0.004 (7)	0.021 (7)	−0.014 (7)
O1S	0.151 (12)	0.050 (7)	0.020 (5)	0.077 (8)	0.004 (6)	0.011 (5)

Geometric parameters (Å, º)

C1—C10	1.524 (9)	C37—H37A	0.9599
C1—C2	1.532 (9)	C37—H37B	0.9601
C1—H1A	0.9600	C38—C44	1.515 (9)
C1—H1B	0.9599	C38—C39	1.562 (9)
C2—C3	1.517 (9)	C38—H38	0.9600
C2—H2A	0.9599	C39—C41	1.548 (9)
C2—H2B	0.9601	C39—C40	1.575 (10)
C3—O5	1.475 (8)	C39—H39	0.9601
C3—C4	1.528 (9)	C40—C49	1.548 (9)
C3—H3	0.9600	C41—C42	1.527 (10)
C4—C5	1.539 (9)	C41—H41A	0.9600
C4—H4A	0.9600	C41—H41B	0.9600
C4—H4B	0.9599	C42—C43	1.545 (9)
C5—C6	1.541 (9)	C42—H42A	0.9600
C5—C10	1.555 (9)	C42—H42B	0.9600
C5—H5	0.9601	C43—C48	1.528 (9)
C6—C7	1.508 (8)	C43—C44	1.539 (9)
C6—H6A	0.9600	C43—C47	1.558 (10)
C6—H6B	0.9600	C44—C45	1.531 (9)
C7—C8	1.511 (9)	C44—H44	0.9599
C7—H7A	0.9600	C45—C46	1.549 (9)
C7—H7B	0.9599	C45—H45A	0.9600
C8—C9	1.543 (9)	C45—H45B	0.9600
C8—C14	1.547 (9)	C46—C47	1.577 (9)
C8—H8	0.9600	C46—H46A	0.9601
C9—C10	1.540 (10)	C46—H46B	0.9600
C9—C11	1.543 (9)	C47—C50	1.517 (9)
C9—H9	0.9599	C47—H47	0.9601
C10—C19	1.530 (10)	C48—H48A	0.9800
C11—C12	1.570 (10)	C48—H48B	0.9800
C11—H11A	0.9601	C48—H48C	0.9800
C11—H11B	0.9600	C49—H49A	0.9800
C12—C13	1.532 (9)	C49—H49B	0.9800
C12—H12A	0.9600	C49—H49C	0.9800
C12—H12B	0.9601	C50—C52	1.539 (9)
C13—C17	1.535 (9)	C50—C51	1.555 (9)
C13—C18	1.541 (9)	C50—H50	0.9600
C13—C14	1.555 (8)	C51—H51A	0.9800
C14—C15	1.524 (9)	C51—H51B	0.9800
C14—H14	0.9599	C51—H51C	0.9800
C15—C16	1.549 (9)	C52—C53	1.519 (11)
C15—H15A	0.9600	C52—H52A	0.9600
C15—H15B	0.9601	C52—H52B	0.9600
C16—C17	1.558 (9)	C53—C54	1.523 (12)
C16—H16A	0.9600	C53—H53A	0.9601
C16—H16B	0.9599	C53—H53B	0.9599
C17—C20	1.535 (9)	C54—O3	1.223 (10)
C17—H17A	0.9600	C54—O4	1.281 (11)
C18—H18A	0.9800	O4—C55	1.422 (11)
C18—H18B	0.9800	C55—H55A	0.9800
C18—H18C	0.9800	C55—H55B	0.9800
C19—H19A	0.9800	C55—H55C	0.9800
C19—H19B	0.9800	O5—C1L	1.378 (9)
C19—H19C	0.9800	O6—C1L	1.190 (8)
C20—C21	1.531 (9)	C1L—N2L	1.346 (9)
C20—C22	1.543 (9)	N2L—C7L'	1.467 (13)
C20—H20	0.9600	N2L—C3L	1.478 (13)
C21—H21A	0.9800	N2L—C3L'	1.512 (12)
C21—H21B	0.9800	N2L—C7L	1.526 (14)
C21—H21C	0.9800	C3L—C4L	1.577 (15)
C22—C23	1.553 (10)	C3L—H3LA	0.9601
C22—H22A	0.9600	C3L—H3LB	0.9600
C22—H22B	0.9601	C3L'—C4L'	1.508 (16)
C23—C24	1.475 (12)	C3L'—H3LC	0.9600
C23—H23A	0.9600	C3L'—H3LD	0.9599
C23—H23B	0.9600	C4L—N5L	1.458 (13)
C24—O1	1.200 (10)	C4L—H4LA	0.9600
C24—O2	1.327 (10)	C4L—H4LB	0.9600
O2—C25	1.483 (11)	C4L'—N5L	1.497 (13)
C25—H25A	0.9800	C4L'—H4LC	0.9599
C25—H25B	0.9800	C4L'—H4LD	0.9601
C25—H25C	0.9800	N5L—C8L	1.364 (9)
C31—C40	1.507 (9)	N5L—C6L'	1.426 (13)
C31—C32	1.509 (10)	N5L—C6L	1.531 (13)
C31—H31A	0.9601	C6L—C7L	1.548 (16)
C31—H31B	0.9600	C6L—H6LA	0.9599
C32—C33	1.499 (10)	C6L—H6LB	0.9600
C32—H32A	0.9601	C6L'—C7L'	1.459 (16)
C32—H32B	0.9599	C6L'—H6LC	0.9599
C33—O7	1.461 (8)	C6L'—H6LD	0.9599
C33—C34	1.500 (10)	C7L—H7LA	0.9600
C33—H33	0.9599	C7L—H7LB	0.9599
C34—C35	1.516 (10)	C7L'—H7LC	0.9600
C34—H34A	0.9600	C7L'—H7LD	0.9600
C34—H34B	0.9599	C8L—O8	1.244 (8)
C35—C36	1.526 (9)	C8L—O7	1.329 (9)
C35—C40	1.560 (10)	C1S—O1S	1.36 (2)
C35—H35	0.9601	C1S—H1S1	0.9800
C36—C37	1.516 (9)	C1S—H1S2	0.9800
C36—H36A	0.9601	C1S—H1S3	0.9800
C36—H36B	0.9601	O1S—H1S	0.8400
C37—C38	1.540 (9)
C10—C1—C2	114.2 (6)	C36—C37—H37B	109.5
C10—C1—H1A	108.7	C38—C37—H37B	108.9
C2—C1—H1A	108.6	H37A—C37—H37B	107.8
C10—C1—H1B	108.5	C44—C38—C37	113.6 (6)
C2—C1—H1B	109.0	C44—C38—C39	109.0 (5)
H1A—C1—H1B	107.6	C37—C38—C39	109.8 (6)
C3—C2—C1	108.3 (5)	C44—C38—H38	108.3
C3—C2—H2A	110.0	C37—C38—H38	107.9
C1—C2—H2A	109.9	C39—C38—H38	108.3
C3—C2—H2B	110.0	C41—C39—C38	110.5 (6)
C1—C2—H2B	110.3	C41—C39—C40	113.4 (6)
H2A—C2—H2B	108.4	C38—C39—C40	112.8 (5)
O5—C3—C2	109.7 (6)	C41—C39—H39	106.6
O5—C3—C4	106.0 (5)	C38—C39—H39	106.5
C2—C3—C4	109.6 (6)	C40—C39—H39	106.5
O5—C3—H3	110.4	C31—C40—C49	107.7 (6)
C2—C3—H3	110.6	C31—C40—C35	108.7 (6)
C4—C3—H3	110.4	C49—C40—C35	108.9 (6)
C3—C4—C5	111.1 (6)	C31—C40—C39	112.5 (5)
C3—C4—H4A	109.3	C49—C40—C39	110.5 (6)
C5—C4—H4A	109.6	C35—C40—C39	108.5 (6)
C3—C4—H4B	109.4	C42—C41—C39	113.8 (6)
C5—C4—H4B	109.4	C42—C41—H41A	108.6
H4A—C4—H4B	108.0	C39—C41—H41A	108.7
C4—C5—C6	110.4 (6)	C42—C41—H41B	108.8
C4—C5—C10	112.7 (5)	C39—C41—H41B	109.0
C6—C5—C10	112.3 (6)	H41A—C41—H41B	107.7
C4—C5—H5	107.0	C41—C42—C43	111.3 (6)
C6—C5—H5	107.2	C41—C42—H42A	109.5
C10—C5—H5	106.8	C43—C42—H42A	109.5
C7—C6—C5	112.5 (5)	C41—C42—H42B	109.2
C7—C6—H6A	109.3	C43—C42—H42B	109.4
C5—C6—H6A	109.2	H42A—C42—H42B	107.9
C7—C6—H6B	108.9	C48—C43—C44	111.8 (6)
C5—C6—H6B	109.0	C48—C43—C42	110.8 (6)
H6A—C6—H6B	107.9	C44—C43—C42	105.9 (5)
C6—C7—C8	113.2 (5)	C48—C43—C47	109.8 (6)
C6—C7—H7A	108.8	C44—C43—C47	102.0 (5)
C8—C7—H7A	108.8	C42—C43—C47	116.1 (6)
C6—C7—H7B	109.1	C38—C44—C45	118.1 (5)
C8—C7—H7B	109.2	C38—C44—C43	114.6 (6)
H7A—C7—H7B	107.6	C45—C44—C43	103.8 (5)
C7—C8—C9	111.3 (6)	C38—C44—H44	106.5
C7—C8—C14	113.1 (5)	C45—C44—H44	106.4
C9—C8—C14	109.7 (5)	C43—C44—H44	106.8
C7—C8—H8	107.6	C44—C45—C46	104.2 (5)
C9—C8—H8	107.5	C44—C45—H45A	111.1
C14—C8—H8	107.4	C46—C45—H45A	111.0
C10—C9—C8	112.0 (6)	C44—C45—H45B	111.0
C10—C9—C11	113.3 (5)	C46—C45—H45B	110.6
C8—C9—C11	112.9 (5)	H45A—C45—H45B	108.9
C10—C9—H9	106.0	C45—C46—C47	107.4 (5)
C8—C9—H9	105.9	C45—C46—H46A	110.0
C11—C9—H9	106.0	C47—C46—H46A	110.2
C1—C10—C19	106.3 (6)	C45—C46—H46B	110.5
C1—C10—C9	112.9 (6)	C47—C46—H46B	110.2
C19—C10—C9	112.3 (6)	H46A—C46—H46B	108.5
C1—C10—C5	107.9 (6)	C50—C47—C43	119.8 (5)
C19—C10—C5	108.3 (6)	C50—C47—C46	112.1 (5)
C9—C10—C5	109.1 (5)	C43—C47—C46	102.0 (5)
C9—C11—C12	114.3 (5)	C50—C47—H47	107.3
C9—C11—H11A	108.7	C43—C47—H47	107.5
C12—C11—H11A	108.4	C46—C47—H47	107.4
C9—C11—H11B	108.9	C43—C48—H48A	109.5
C12—C11—H11B	108.8	C43—C48—H48B	109.5
H11A—C11—H11B	107.6	H48A—C48—H48B	109.5
C13—C12—C11	112.2 (6)	C43—C48—H48C	109.5
C13—C12—H12A	108.9	H48A—C48—H48C	109.5
C11—C12—H12A	109.0	H48B—C48—H48C	109.5
C13—C12—H12B	109.2	C40—C49—H49A	109.5
C11—C12—H12B	109.6	C40—C49—H49B	109.5
H12A—C12—H12B	107.9	H49A—C49—H49B	109.5
C12—C13—C17	116.5 (6)	C40—C49—H49C	109.5
C12—C13—C18	110.0 (5)	H49A—C49—H49C	109.5
C17—C13—C18	110.5 (6)	H49B—C49—H49C	109.5
C12—C13—C14	107.1 (5)	C47—C50—C52	110.4 (6)
C17—C13—C14	100.4 (5)	C47—C50—C51	112.0 (5)
C18—C13—C14	112.0 (5)	C52—C50—C51	111.0 (5)
C15—C14—C8	118.2 (5)	C47—C50—H50	107.8
C15—C14—C13	105.0 (5)	C52—C50—H50	107.6
C8—C14—C13	114.8 (5)	C51—C50—H50	107.9
C15—C14—H14	105.8	C50—C51—H51A	109.5
C8—C14—H14	106.0	C50—C51—H51B	109.5
C13—C14—H14	105.9	H51A—C51—H51B	109.5
C14—C15—C16	102.5 (5)	C50—C51—H51C	109.5
C14—C15—H15A	111.6	H51A—C51—H51C	109.5
C16—C15—H15A	111.6	H51B—C51—H51C	109.5
C14—C15—H15B	110.9	C53—C52—C50	113.4 (7)
C16—C15—H15B	111.0	C53—C52—H52A	108.8
H15A—C15—H15B	109.2	C50—C52—H52A	109.2
C15—C16—C17	108.1 (5)	C53—C52—H52B	108.7
C15—C16—H16A	109.8	C50—C52—H52B	108.8
C17—C16—H16A	110.0	H52A—C52—H52B	107.8
C15—C16—H16B	110.4	C52—C53—C54	112.5 (7)
C17—C16—H16B	110.1	C52—C53—H53A	109.6
H16A—C16—H16B	108.5	C54—C53—H53A	109.2
C20—C17—C13	118.0 (5)	C52—C53—H53B	108.8
C20—C17—C16	113.3 (6)	C54—C53—H53B	108.8
C13—C17—C16	103.2 (5)	H53A—C53—H53B	107.8
C20—C17—H17A	107.4	O3—C54—O4	121.6 (10)
C13—C17—H17A	107.2	O3—C54—C53	123.7 (11)
C16—C17—H17A	107.2	O4—C54—C53	114.7 (8)
C13—C18—H18A	109.5	C54—O4—C55	117.0 (8)
C13—C18—H18B	109.5	O4—C55—H55A	109.5
H18A—C18—H18B	109.5	O4—C55—H55B	109.5
C13—C18—H18C	109.5	H55A—C55—H55B	109.5
H18A—C18—H18C	109.5	O4—C55—H55C	109.5
H18B—C18—H18C	109.5	H55A—C55—H55C	109.5
C10—C19—H19A	109.5	H55B—C55—H55C	109.5
C10—C19—H19B	109.5	C1L—O5—C3	115.7 (6)
H19A—C19—H19B	109.5	O6—C1L—N2L	125.9 (7)
C10—C19—H19C	109.5	O6—C1L—O5	124.0 (7)
H19A—C19—H19C	109.5	N2L—C1L—O5	110.1 (7)
H19B—C19—H19C	109.5	C1L—N2L—C7L'	126.1 (7)
C21—C20—C17	113.8 (6)	C1L—N2L—C3L	116.9 (7)
C21—C20—C22	111.0 (6)	C1L—N2L—C3L'	114.3 (7)
C17—C20—C22	110.8 (6)	C7L'—N2L—C3L'	111.4 (8)
C21—C20—H20	107.0	C1L—N2L—C7L	124.6 (7)
C17—C20—H20	107.0	C3L—N2L—C7L	108.8 (8)
C22—C20—H20	106.9	N2L—C3L—C4L	105.1 (9)
C20—C21—H21A	109.5	N2L—C3L—H3LA	112.0
C20—C21—H21B	109.5	C4L—C3L—H3LA	112.3
H21A—C21—H21B	109.5	N2L—C3L—H3LB	109.4
C20—C21—H21C	109.5	C4L—C3L—H3LB	109.4
H21A—C21—H21C	109.5	H3LA—C3L—H3LB	108.6
H21B—C21—H21C	109.5	C4L'—C3L'—N2L	110.9 (10)
C20—C22—C23	114.4 (6)	C4L'—C3L'—H3LC	110.1
C20—C22—H22A	108.8	N2L—C3L'—H3LC	110.0
C23—C22—H22A	108.4	C4L'—C3L'—H3LD	108.7
C20—C22—H22B	108.7	N2L—C3L'—H3LD	109.0
C23—C22—H22B	108.9	H3LC—C3L'—H3LD	108.2
H22A—C22—H22B	107.5	N5L—C4L—C3L	106.0 (9)
C24—C23—C22	110.7 (7)	N5L—C4L—H4LA	110.9
C24—C23—H23A	109.6	C3L—C4L—H4LA	112.2
C22—C23—H23A	109.4	N5L—C4L—H4LB	109.9
C24—C23—H23B	109.6	C3L—C4L—H4LB	109.3
C22—C23—H23B	109.3	H4LA—C4L—H4LB	108.5
H23A—C23—H23B	108.1	N5L—C4L'—C3L'	108.0 (10)
O1—C24—O2	120.4 (10)	N5L—C4L'—H4LC	110.5
O1—C24—C23	127.5 (9)	C3L'—C4L'—H4LC	110.9
O2—C24—C23	112.1 (8)	N5L—C4L'—H4LD	109.9
C24—O2—C25	117.0 (8)	C3L'—C4L'—H4LD	109.1
O2—C25—H25A	109.5	H4LC—C4L'—H4LD	108.5
O2—C25—H25B	109.5	C8L—N5L—C6L'	118.4 (7)
H25A—C25—H25B	109.5	C8L—N5L—C4L	122.0 (7)
O2—C25—H25C	109.5	C8L—N5L—C4L'	120.1 (7)
H25A—C25—H25C	109.5	C6L'—N5L—C4L'	114.6 (9)
H25B—C25—H25C	109.5	C8L—N5L—C6L	118.0 (7)
C40—C31—C32	114.5 (6)	C4L—N5L—C6L	111.2 (9)
C40—C31—H31A	108.6	C6L'—C6L—C7L'	88.5 (15)
C32—C31—H31A	108.5	N5L—C6L—C7L	105.8 (9)
C40—C31—H31B	108.5	N5L—C6L—H6LA	109.9
C32—C31—H31B	109.0	C7L—C6L—H6LA	112.3
H31A—C31—H31B	107.6	N5L—C6L—H6LB	110.5
C33—C32—C31	110.2 (6)	C7L—C6L—H6LB	109.7
C33—C32—H32A	109.9	H6LA—C6L—H6LB	108.6
C31—C32—H32A	109.5	N5L—C6L'—C7L'	109.8 (10)
C33—C32—H32B	109.4	N5L—C6L'—H6LC	109.3
C31—C32—H32B	109.9	C7L'—C6L'—H6LC	109.3
H32A—C32—H32B	108.1	N5L—C6L'—H6LD	111.4
O7—C33—C32	108.1 (6)	C7L'—C6L'—H6LD	108.9
O7—C33—C34	111.9 (6)	H6LC—C6L'—H6LD	108.1
C32—C33—C34	111.2 (6)	N2L—C7L—C6L	103.7 (10)
O7—C33—H33	108.4	N2L—C7L—H7LA	109.6
C32—C33—H33	108.7	C6L—C7L—H7LA	109.4
C34—C33—H33	108.5	N2L—C7L—H7LB	112.9
C33—C34—C35	112.9 (6)	C6L—C7L—H7LB	112.4
C33—C34—H34A	109.3	H6LD—C7L—H7LB	42.2
C35—C34—H34A	108.9	H7LA—C7L—H7LB	108.7
C33—C34—H34B	108.7	C6L'—C7L'—N2L	111.1 (10)
C35—C34—H34B	109.2	C6L'—C7L'—H7LC	108.8
H34A—C34—H34B	107.8	N2L—C7L'—H7LC	107.4
C34—C35—C36	111.4 (6)	C6L'—C7L'—H7LD	110.5
C34—C35—C40	112.2 (6)	N2L—C7L'—H7LD	110.7
C36—C35—C40	112.0 (6)	H7LC—C7L'—H7LD	108.1
C34—C35—H35	106.8	O8—C8L—O7	125.3 (7)
C36—C35—H35	107.2	O8—C8L—N5L	122.5 (7)
C40—C35—H35	106.8	O7—C8L—N5L	112.3 (7)
C37—C36—C35	113.9 (5)	C8L—O7—C33	116.8 (6)
C37—C36—H36A	108.7	O1S—C1S—H1S1	109.5
C35—C36—H36A	108.6	O1S—C1S—H1S2	109.5
C37—C36—H36B	108.9	H1S1—C1S—H1S2	109.5
C35—C36—H36B	108.8	O1S—C1S—H1S3	109.5
H36A—C36—H36B	107.8	H1S1—C1S—H1S3	109.5
C36—C37—C38	112.8 (6)	H1S2—C1S—H1S3	109.5
C36—C37—H37A	109.0	C1S—O1S—H1S	109.5
C38—C37—H37A	108.7
C10—C1—C2—C3	60.8 (8)	C36—C35—C40—C49	−66.3 (8)
C1—C2—C3—O5	−176.1 (6)	C34—C35—C40—C39	−72.1 (8)
C1—C2—C3—C4	−60.1 (7)	C36—C35—C40—C39	54.0 (8)
O5—C3—C4—C5	177.2 (5)	C41—C39—C40—C31	57.0 (8)
C2—C3—C4—C5	58.9 (8)	C38—C39—C40—C31	−176.4 (6)
C3—C4—C5—C6	178.4 (5)	C41—C39—C40—C49	−63.4 (7)
C3—C4—C5—C10	−55.1 (8)	C38—C39—C40—C49	63.2 (7)
C4—C5—C6—C7	74.2 (7)	C41—C39—C40—C35	177.3 (6)
C10—C5—C6—C7	−52.5 (8)	C38—C39—C40—C35	−56.1 (8)
C5—C6—C7—C8	51.8 (8)	C38—C39—C41—C42	51.7 (9)
C6—C7—C8—C9	−53.2 (8)	C40—C39—C41—C42	179.6 (6)
C6—C7—C8—C14	−177.3 (5)	C39—C41—C42—C43	−56.0 (8)
C7—C8—C9—C10	56.1 (7)	C41—C42—C43—C48	−64.1 (8)
C14—C8—C9—C10	−178.0 (5)	C41—C42—C43—C44	57.4 (8)
C7—C8—C9—C11	−174.5 (5)	C41—C42—C43—C47	169.8 (6)
C14—C8—C9—C11	−48.6 (7)	C37—C38—C44—C45	−54.6 (8)
C2—C1—C10—C19	−171.3 (6)	C39—C38—C44—C45	−177.4 (6)
C2—C1—C10—C9	65.3 (8)	C37—C38—C44—C43	−177.4 (5)
C2—C1—C10—C5	−55.3 (8)	C39—C38—C44—C43	59.9 (7)
C8—C9—C10—C1	−175.9 (5)	C48—C43—C44—C38	58.8 (7)
C11—C9—C10—C1	55.0 (8)	C42—C43—C44—C38	−62.0 (7)
C8—C9—C10—C19	64.0 (7)	C47—C43—C44—C38	176.1 (5)
C11—C9—C10—C19	−65.1 (8)	C48—C43—C44—C45	−71.4 (7)
C8—C9—C10—C5	−56.0 (7)	C42—C43—C44—C45	167.8 (6)
C11—C9—C10—C5	174.9 (6)	C47—C43—C44—C45	45.9 (6)
C4—C5—C10—C1	51.5 (8)	C38—C44—C45—C46	−161.4 (6)
C6—C5—C10—C1	177.0 (5)	C43—C44—C45—C46	−33.4 (7)
C4—C5—C10—C19	166.1 (6)	C44—C45—C46—C47	8.5 (7)
C6—C5—C10—C19	−68.4 (7)	C48—C43—C47—C50	−44.8 (8)
C4—C5—C10—C9	−71.4 (7)	C44—C43—C47—C50	−163.5 (5)
C6—C5—C10—C9	54.1 (7)	C42—C43—C47—C50	81.8 (8)
C10—C9—C11—C12	176.5 (6)	C48—C43—C47—C46	79.7 (6)
C8—C9—C11—C12	47.8 (8)	C44—C43—C47—C46	−39.0 (6)
C9—C11—C12—C13	−52.0 (8)	C42—C43—C47—C46	−153.7 (6)
C11—C12—C13—C17	166.5 (6)	C45—C46—C47—C50	148.5 (5)
C11—C12—C13—C18	−66.8 (7)	C45—C46—C47—C43	19.0 (6)
C11—C12—C13—C14	55.1 (7)	C43—C47—C50—C52	175.1 (6)
C7—C8—C14—C15	−53.0 (8)	C46—C47—C50—C52	55.6 (7)
C9—C8—C14—C15	−177.9 (5)	C43—C47—C50—C51	−60.7 (8)
C7—C8—C14—C13	−178.0 (6)	C46—C47—C50—C51	179.8 (5)
C9—C8—C14—C13	57.1 (8)	C47—C50—C52—C53	−164.6 (6)
C12—C13—C14—C15	168.2 (5)	C51—C50—C52—C53	70.7 (8)
C17—C13—C14—C15	46.1 (6)	C50—C52—C53—C54	60.4 (9)
C18—C13—C14—C15	−71.2 (7)	C52—C53—C54—O3	27.4 (13)
C12—C13—C14—C8	−60.2 (7)	C52—C53—C54—O4	−154.1 (8)
C17—C13—C14—C8	177.7 (6)	O3—C54—O4—C55	−2.5 (15)
C18—C13—C14—C8	60.4 (7)	C53—C54—O4—C55	179.0 (7)
C8—C14—C15—C16	−163.1 (5)	C2—C3—O5—C1L	−85.5 (7)
C13—C14—C15—C16	−33.4 (6)	C4—C3—O5—C1L	156.2 (6)
C14—C15—C16—C17	8.4 (7)	C3—O5—C1L—O6	3.5 (11)
C12—C13—C17—C20	80.2 (8)	C3—O5—C1L—N2L	−177.9 (6)
C18—C13—C17—C20	−46.3 (8)	O6—C1L—N2L—C7L'	−167.0 (11)
C14—C13—C17—C20	−164.7 (6)	O5—C1L—N2L—C7L'	14.4 (13)
C12—C13—C17—C16	−154.0 (6)	O6—C1L—N2L—C3L	15.1 (13)
C18—C13—C17—C16	79.5 (6)	O5—C1L—N2L—C3L	−163.5 (8)
C14—C13—C17—C16	−38.9 (6)	O6—C1L—N2L—C3L'	−21.4 (13)
C15—C16—C17—C20	148.4 (6)	O5—C1L—N2L—C3L'	160.0 (9)
C15—C16—C17—C13	19.7 (7)	O6—C1L—N2L—C7L	157.0 (11)
C13—C17—C20—C21	−62.1 (8)	O5—C1L—N2L—C7L	−21.6 (13)
C16—C17—C20—C21	177.2 (6)	C1L—N2L—C3L—C4L	−143.0 (9)
C13—C17—C20—C22	172.0 (6)	C7L—N2L—C3L—C4L	69.4 (12)
C16—C17—C20—C22	51.3 (8)	C1L—N2L—C3L'—C4L'	154.9 (11)
C21—C20—C22—C23	66.1 (8)	C7L'—N2L—C3L'—C4L'	−54.5 (15)
C17—C20—C22—C23	−166.5 (6)	N2L—C3L—C4L—N5L	−64.0 (13)
C20—C22—C23—C24	64.7 (9)	N2L—C3L'—C4L'—N5L	51.8 (16)
C22—C23—C24—O1	28.3 (13)	C3L—C4L—N5L—C8L	−149.6 (9)
C22—C23—C24—O2	−153.0 (7)	C3L—C4L—N5L—C6L	63.7 (13)
O1—C24—O2—C25	3.4 (13)	C3L'—C4L'—N5L—C8L	153.4 (9)
C23—C24—O2—C25	−175.4 (8)	C3L'—C4L'—N5L—C6L'	−56.3 (15)
C40—C31—C32—C33	57.6 (8)	C8L—N5L—C6L—C7L	146.4 (9)
C31—C32—C33—O7	−179.1 (6)	C4L—N5L—C6L—C7L	−65.3 (13)
C31—C32—C33—C34	−55.9 (8)	C8L—N5L—C6L'—C7L'	−149.8 (10)
O7—C33—C34—C35	176.3 (6)	C4L'—N5L—C6L'—C7L'	59.3 (16)
C32—C33—C34—C35	55.3 (9)	C1L—N2L—C7L—C6L	145.3 (10)
C33—C34—C35—C36	−179.3 (6)	C3L—N2L—C7L—C6L	−70.2 (12)
C33—C34—C35—C40	−52.8 (9)	N5L—C6L—C7L—N2L	63.6 (13)
C34—C35—C36—C37	72.5 (8)	N5L—C6L'—C7L'—N2L	−58.0 (17)
C40—C35—C36—C37	−54.1 (8)	C1L—N2L—C7L'—C6L'	−156.9 (10)
C35—C36—C37—C38	53.1 (8)	C3L'—N2L—C7L'—C6L'	56.7 (15)
C36—C37—C38—C44	−174.8 (5)	C6L'—N5L—C8L—O8	16.8 (13)
C36—C37—C38—C39	−52.5 (8)	C4L—N5L—C8L—O8	−163.3 (10)
C44—C38—C39—C41	−51.4 (8)	C4L'—N5L—C8L—O8	166.0 (10)
C37—C38—C39—C41	−176.3 (6)	C6L—N5L—C8L—O8	−18.6 (12)
C44—C38—C39—C40	−179.6 (6)	C6L'—N5L—C8L—O7	−161.9 (10)
C37—C38—C39—C40	55.5 (8)	C4L—N5L—C8L—O7	18.1 (12)
C32—C31—C40—C49	−171.8 (6)	C4L'—N5L—C8L—O7	−12.6 (11)
C32—C31—C40—C35	−54.0 (8)	C6L—N5L—C8L—O7	162.7 (9)
C32—C31—C40—C39	66.2 (8)	O8—C8L—O7—C33	−5.9 (11)
C34—C35—C40—C31	50.5 (8)	N5L—C8L—O7—C33	172.6 (6)
C36—C35—C40—C31	176.7 (5)	C32—C33—O7—C8L	−151.4 (6)
C34—C35—C40—C49	167.6 (6)	C34—C33—O7—C8L	85.8 (7)