2,3,4,6-Tetra-O-benzoyl-4-nitro-phenyl-1-thio-α-d-mannopyran-oside-dichloro-methane-diethyl ether mixed solvate (1/0.53/0.38).

The title compound, C(40)H(31)NO(11)S·0.53CH(2)Cl(2)·0.38C(4)H(10)O, was synthesized in two steps from mannose penta-acetate and single crystals were grown by slow evaporation. The structure was determined by single-crystal X-ray diffraction, confirming the α-configuration of the anomeric thioaryl substituent. The asymmetric unit contains two crystallographically distinct mol-ecules of the carbohydrate. The central pyran-ose rings of these are geometrically similar, but there are differences in the orientations of the benzoate substituents.

Related literature

For related literature, see: Cao et al. (1998 ▶); Shah & Bahl (1974 ▶); Cosier & Glazer (1986 ▶); France et al. (2004 ▶); Mootoo et al. (1988 ▶); Prince (1982 ▶); Roy et al. (1992 ▶); Watkin (1994 ▶).

Experimental

Crystal data

C40H31NO11S·0.534n class="Chemical">CH2Cl2·0.382C4H10O

M = 770.56

Monoclinic,

a = 11.7508 (2) Å

b = 20.5564 (3) Å

c = 16.4633 (2) Å

β = 105.8699 (16)°

V = 3825.20 (10) Å3

Z = 4

Mo Kα radiation

μ = 0.19 mm−1

T = 150 K

0.34 × 0.28 × 0.24 mm

Data collection

Nonius KappaCCD diffractometer

Absorption correction: multi-scan (DENZO/SCALEPACK; Otwinowski & Minor, 1997 ▶) T min = 0.94, T max = 0.96

35711 measured reflections

15110 independent reflections

13111 reflections with I > 3σ(I)

R int = 0.033

Refinement

R[F 2 > 2σ(F 2)] = 0.047

wR(F 2) = 0.056

S = 1.09

13111 reflections

990 parameters

17 restraints

H-atom parameters not refined

Δρmax = 1.02 e Å−3

Δρmin = −0.92 e Å−3

Absolute structure: Flack (1983 ▶), 6226 Friedel pairs

Flack parameter: 0.03 (5)

Data collection: COLLECT (Nonius, 1998 ▶); cell refinement: DENZO (Otwinowski & Minor, 1997 ▶); data reduction: DENZO; program(s) used to solve structure: SIR92 (Altomare et al., 1994 ▶); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003 ▶); molecular graphics: SHELXTL (Bruker, 2000 ▶); software used to prepare material for publication: CRYSTALS.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536807064951/lw2055sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536807064951/lw2055Isup2.hkl

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

C40H31NO11S·0.534CH2Cl2·0.382C4H10O	F000 = 1604.9
Mr = 770.56	Dx = 1.338 Mg m−3
Monoclinic, P21	Melting point = 392–393 K
Hall symbol: P 2yb	Mo Kα radiation λ = 0.71073 Å
a = 11.7508 (2) Å	Cell parameters from 35711 reflections
b = 20.5564 (3) Å	θ = 5–28º
c = 16.4633 (2) Å	µ = 0.19 mm−1
β = 105.8699 (16)º	T = 150 K
V = 3825.20 (10) Å3	Block, colourless
Z = 4	0.34 × 0.28 × 0.24 mm

Nonius KappaCCD diffractometer	13111 reflections with I > 3σ(I)
Monochromator: graphite	Rint = 0.033
T = 150 K	θmax = 27.5º
ω scans	θmin = 5.2º
Absorption correction: multi-scan(DENZO/SCALEPACK; Otwinowski & Minor, 1997)	h = −15→15
Tmin = 0.94, Tmax = 0.96	k = −22→26
35711 measured reflections	l = −21→20
15110 independent reflections

Refinement on F	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters not refined
R[F2 > 2σ(F2)] = 0.047	Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A0*T0(x) + A1*T1(x) ··· + An-1]*Tn-1(x)] where Ai are the Chebychev coefficients listed below and x = F /Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)2]2 Ai are: 1.64 0.395 1.16
wR(F2) = 0.056	(Δ/σ)max = 0.022
S = 1.09	Δρmax = 1.02 e Å−3
13111 reflections	Δρmin = −0.92 e Å−3
990 parameters	Extinction correction: None
17 restraints	Absolute structure: Flack (1983), 6226 Friedel pairs
Primary atom site location: structure-invariant direct methods	Flack parameter: 0.03 (5)

Refinement. Geometric restraints were applied to the disordered solvent. The C—Cl bond lengths of the dichloromethane were restrained to 1.77 (2) Å and the Cl—C—Cl angle t0 112 (2) °. The C—O bond lengths of the diethyl ether were restrained to 1.44 (2) Å, the C—C bond lengths to 1.50 (2) Å and athe C—O—C and C—C—O angles to 112 (2) °. Similarity restraints were applied to the displacement parameters of directly-bonded atoms.

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.3485 (2)	0.20275 (12)	0.75601 (14)	0.0334
C2	0.4009 (2)	0.24747 (12)	0.83156 (14)	0.0327
C3	0.5206 (2)	0.22266 (14)	0.88413 (14)	0.0351
C4	0.5142 (2)	0.15140 (13)	0.90501 (15)	0.0347
C5	0.4704 (2)	0.11426 (13)	0.82197 (14)	0.0333
C6	0.4623 (2)	0.04204 (14)	0.83407 (16)	0.0419
O1	0.35374 (13)	0.13699 (9)	0.78018 (10)	0.0333
S1	0.42285 (5)	0.21933 (4)	0.67336 (4)	0.0367
C7	0.3479 (2)	0.16471 (13)	0.59285 (14)	0.0350
C8	0.4099 (2)	0.14367 (18)	0.53705 (19)	0.0517
C9	0.3541 (3)	0.10490 (19)	0.46936 (19)	0.0558
C10	0.2387 (2)	0.08738 (14)	0.45869 (15)	0.0387
C11	0.1773 (2)	0.10510 (14)	0.51562 (15)	0.0377
C12	0.2327 (2)	0.14418 (15)	0.58333 (16)	0.0412
N1	0.17696 (19)	0.04720 (13)	0.38677 (14)	0.0445
O2	0.08023 (17)	0.02439 (11)	0.38503 (13)	0.0502
O3	0.2256 (2)	0.03731 (16)	0.33113 (15)	0.0737
O4	0.32209 (14)	0.24493 (9)	0.88592 (10)	0.0341
C13	0.2288 (2)	0.28532 (14)	0.86521 (16)	0.0401
O5	0.2118 (2)	0.32160 (13)	0.80651 (15)	0.0661
C14	0.1482 (2)	0.27773 (14)	0.92039 (15)	0.0397
C15	0.0434 (3)	0.3124 (2)	0.89847 (18)	0.0582
C16	−0.0371 (3)	0.3063 (2)	0.9459 (2)	0.0672
C17	−0.0103 (3)	0.2666 (2)	1.0161 (2)	0.0643
C18	0.0939 (3)	0.23243 (18)	1.03802 (19)	0.0543
C19	0.1729 (2)	0.23770 (14)	0.98923 (16)	0.0430
O6	0.55718 (16)	0.25928 (10)	0.96153 (10)	0.0401
C20	0.63117 (19)	0.31012 (15)	0.96216 (16)	0.0405
O7	0.6610 (2)	0.32637 (12)	0.90037 (15)	0.0612
C21	0.6683 (2)	0.34271 (15)	1.04521 (18)	0.0455
C22	0.7575 (3)	0.3887 (2)	1.0578 (3)	0.0674
C23	0.7963 (3)	0.4197 (2)	1.1352 (3)	0.0811
C24	0.7428 (4)	0.4052 (2)	1.1990 (3)	0.0810
C25	0.6532 (5)	0.3621 (2)	1.1864 (2)	0.0847
C26	0.6147 (4)	0.3292 (2)	1.1087 (2)	0.0655
O8	0.63060 (15)	0.12817 (10)	0.94727 (10)	0.0376
C27	0.6491 (2)	0.10785 (14)	1.02859 (15)	0.0397
O9	0.5775 (2)	0.11496 (13)	1.06783 (12)	0.0579
C28	0.7662 (2)	0.07626 (14)	1.06209 (16)	0.0404
C29	0.7884 (3)	0.04481 (15)	1.13976 (17)	0.0458
C30	0.8962 (3)	0.01456 (17)	1.17299 (19)	0.0538
C31	0.9806 (3)	0.0155 (2)	1.1289 (2)	0.0646
C32	0.9594 (3)	0.0466 (2)	1.0523 (2)	0.0704
C33	0.8506 (3)	0.0774 (2)	1.0176 (2)	0.0569
O10	0.42552 (16)	0.00992 (9)	0.75326 (12)	0.0423
C34	0.5109 (2)	−0.00435 (14)	0.71473 (18)	0.0434
O11	0.61203 (18)	0.01133 (13)	0.74273 (16)	0.0635
C35	0.4616 (2)	−0.04244 (13)	0.63676 (16)	0.0381
C36	0.5396 (2)	−0.07579 (16)	0.6013 (2)	0.0494
C37	0.4961 (3)	−0.11516 (18)	0.5318 (2)	0.0562
C38	0.3762 (3)	−0.12077 (18)	0.49602 (18)	0.0552
C39	0.2977 (3)	−0.08711 (18)	0.53029 (19)	0.0544
C40	0.3405 (2)	−0.04780 (16)	0.60101 (18)	0.0450
C41	0.26154 (19)	0.41580 (12)	0.67278 (14)	0.0315
C42	0.18643 (19)	0.37068 (12)	0.60558 (15)	0.0328
C43	0.17341 (18)	0.39855 (12)	0.51761 (14)	0.0309
C44	0.12700 (18)	0.46724 (12)	0.51285 (14)	0.0304
C45	0.21561 (19)	0.50790 (12)	0.57930 (14)	0.0314
C46	0.1785 (2)	0.57783 (13)	0.58226 (16)	0.0373
O12	0.22502 (14)	0.48116 (9)	0.66179 (9)	0.0321
S2	0.41553 (5)	0.40293 (4)	0.67172 (4)	0.0381
C47	0.49023 (19)	0.45247 (12)	0.75730 (14)	0.0324
C48	0.5753 (2)	0.49391 (15)	0.74431 (16)	0.0413
C49	0.6451 (2)	0.52957 (16)	0.81047 (19)	0.0472
C50	0.6256 (2)	0.52333 (15)	0.88889 (17)	0.0417
C51	0.5401 (3)	0.48353 (18)	0.90353 (17)	0.0504
C52	0.4707 (3)	0.44757 (16)	0.83690 (17)	0.0464
N2	0.6997 (2)	0.56152 (14)	0.95943 (17)	0.0532
O13	0.6792 (2)	0.55904 (17)	1.02758 (15)	0.0808
O14	0.7772 (2)	0.59475 (16)	0.94602 (18)	0.0797
O15	0.07157 (13)	0.36799 (9)	0.62155 (10)	0.0331
C53	0.0279 (2)	0.30843 (14)	0.62848 (16)	0.0395
O16	0.0725 (2)	0.25897 (11)	0.6129 (2)	0.0670
C54	−0.0811 (2)	0.31107 (15)	0.65817 (15)	0.0381
C55	−0.1444 (3)	0.25400 (17)	0.6570 (3)	0.0622
C56	−0.2436 (3)	0.25451 (19)	0.6878 (3)	0.0680
C57	−0.2768 (2)	0.3098 (2)	0.72114 (19)	0.0549
C58	−0.2135 (2)	0.36720 (18)	0.72253 (18)	0.0500
C59	−0.1163 (2)	0.36789 (14)	0.68942 (16)	0.0397
O17	0.09266 (14)	0.35917 (9)	0.45580 (10)	0.0355
C60	0.1424 (2)	0.30785 (15)	0.42710 (16)	0.0412
O18	0.24693 (18)	0.29581 (12)	0.44975 (15)	0.0578
C61	0.0530 (3)	0.26855 (15)	0.36537 (18)	0.0485
C62	0.0943 (4)	0.21823 (19)	0.3241 (2)	0.0659
C63	0.0116 (6)	0.1813 (2)	0.2643 (3)	0.0904
C64	−0.1078 (6)	0.1937 (2)	0.2493 (3)	0.1019
C65	−0.1476 (4)	0.2425 (2)	0.2901 (3)	0.0978
C66	−0.0677 (3)	0.28158 (19)	0.3485 (3)	0.0688
O19	0.12558 (13)	0.49534 (9)	0.43191 (9)	0.0333
C67	0.0178 (2)	0.50624 (13)	0.37719 (15)	0.0341
O20	−0.07288 (14)	0.48790 (12)	0.38980 (12)	0.0470
C68	0.0252 (2)	0.54598 (12)	0.30379 (14)	0.0322
C69	−0.0793 (2)	0.57149 (14)	0.25221 (15)	0.0381
C70	−0.0772 (2)	0.61037 (15)	0.18393 (16)	0.0439
C71	0.0292 (3)	0.62314 (16)	0.16675 (17)	0.0474
C72	0.1334 (3)	0.59729 (16)	0.21751 (18)	0.0485
C73	0.1322 (2)	0.55882 (14)	0.28612 (15)	0.0395
O21	0.27237 (16)	0.61394 (9)	0.63867 (11)	0.0395
C74	0.3472 (2)	0.64617 (15)	0.60414 (17)	0.0423
O22	0.3395 (2)	0.64607 (15)	0.52988 (14)	0.0735
C75	0.4403 (2)	0.68082 (14)	0.66897 (17)	0.0400
C76	0.5086 (3)	0.72712 (18)	0.64269 (18)	0.0537
C77	0.5959 (3)	0.76050 (19)	0.7011 (2)	0.0598
C78	0.6167 (3)	0.74684 (17)	0.7860 (2)	0.0536
C79	0.5496 (3)	0.70121 (16)	0.81305 (18)	0.0491
C80	0.4611 (2)	0.66776 (14)	0.75483 (17)	0.0424
C81	0.1792 (8)	0.4317 (5)	0.1287 (6)	0.0898 (14)*	0.534 (4)
Cl1	0.1465 (2)	0.37865 (12)	0.20622 (15)	0.0858 (8)*	0.534 (4)
Cl2	0.2986 (3)	0.40333 (15)	0.09106 (18)	0.0981 (9)*	0.534 (4)
O23	0.2198 (6)	0.3899 (4)	0.1234 (5)	0.079 (2)*	0.382 (9)
C82	0.1264 (9)	0.4009 (6)	0.1491 (7)	0.074 (2)*	0.382 (9)
C83	0.0459 (9)	0.4470 (5)	0.1026 (7)	0.072 (2)*	0.382 (9)
C84	0.2408 (9)	0.4219 (5)	0.0637 (7)	0.069 (2)*	0.382 (9)
C85	0.3509 (8)	0.4000 (5)	0.0541 (7)	0.068 (2)*	0.382 (9)
H11	0.2623	0.2122	0.7323	0.0403*
H21	0.4102	0.2921	0.8101	0.0400*
H31	0.5791	0.2282	0.8505	0.0420*
H41	0.4603	0.1451	0.9420	0.0414*
H51	0.5286	0.1221	0.7887	0.0400*
H61	0.5415	0.0251	0.8663	0.0489*
H62	0.4032	0.0331	0.8664	0.0489*
H81	0.4945	0.1565	0.5458	0.0644*
H91	0.3977	0.0898	0.4285	0.0702*
H111	0.0941	0.0900	0.5081	0.0455*
H121	0.1896	0.1576	0.6253	0.0501*
H151	0.0256	0.3419	0.8483	0.0703*
H161	−0.1139	0.3304	0.9293	0.0822*
H171	−0.0672	0.2627	1.0512	0.0805*
H181	0.1128	0.2038	1.0890	0.0678*
H191	0.2481	0.2121	1.0045	0.0521*
H221	0.7939	0.3994	1.0112	0.0794*
H231	0.8620	0.4522	1.1452	0.0910*
H241	0.7714	0.4273	1.2550	0.0875*
H251	0.6142	0.3535	1.2322	0.0994*
H261	0.5494	0.2964	1.0994	0.0783*
H291	0.7267	0.0441	1.1713	0.0533*
H301	0.9129	−0.0080	1.2289	0.0609*
H311	1.0583	−0.0067	1.1531	0.0724*
H321	1.0216	0.0471	1.0212	0.0834*
H331	0.8342	0.0999	0.9617	0.0668*
H361	0.6269	−0.0712	0.6263	0.0606*
H371	0.5523	−0.1398	0.5073	0.0701*
H381	0.3454	−0.1491	0.4453	0.0650*
H391	0.2105	−0.0911	0.5042	0.0628*
H401	0.2842	−0.0236	0.6259	0.0529*
H411	0.2520	0.4051	0.7298	0.0381*
H421	0.2236	0.3267	0.6080	0.0390*
H431	0.2526	0.3987	0.5060	0.0373*
H441	0.0461	0.4669	0.5216	0.0371*
H451	0.2918	0.5065	0.5633	0.0380*
H461	0.1060	0.5799	0.6029	0.0440*
H462	0.1609	0.5971	0.5244	0.0440*
H481	0.5868	0.4983	0.6866	0.0503*
H491	0.7083	0.5592	0.8017	0.0576*
H511	0.5278	0.4804	0.9612	0.0601*
H521	0.4072	0.4184	0.8459	0.0556*
H551	−0.1192	0.2130	0.6343	0.0784*
H561	−0.2910	0.2138	0.6855	0.0850*
H571	−0.3469	0.3091	0.7446	0.0680*
H581	−0.2375	0.4077	0.7471	0.0605*
H591	−0.0721	0.4093	0.6882	0.0480*
H621	0.1808	0.2087	0.3368	0.0799*
H631	0.0391	0.1460	0.2325	0.1099*
H641	−0.1661	0.1663	0.2077	0.1106*
H651	−0.2345	0.2505	0.2783	0.1058*
H661	−0.0966	0.3182	0.3776	0.0773*
H691	−0.1563	0.5617	0.2645	0.0443*
H701	−0.1524	0.6291	0.1473	0.0502*
H711	0.0311	0.6512	0.1175	0.0566*
H721	0.2101	0.6065	0.2044	0.0593*
H731	0.2076	0.5404	0.3227	0.0467*
H761	0.4945	0.7364	0.5811	0.0656*
H771	0.6438	0.7944	0.6820	0.0720*
H781	0.6811	0.7703	0.8282	0.0629*
H791	0.5645	0.6921	0.8748	0.0579*
H801	0.4126	0.6344	0.7744	0.0507*
H811	0.2002	0.4756	0.1547	0.1077*	0.534
H812	0.1071	0.4353	0.0798	0.1077*	0.534
H821	0.1536	0.4164	0.2089	0.0892*	0.382
H822	0.0832	0.3587	0.1470	0.0892*	0.382
H831	0.0809	0.4687	0.0607	0.0858*	0.382
H832	0.0289	0.4803	0.1420	0.0858*	0.382
H833	−0.0293	0.4246	0.0722	0.0858*	0.382
H841	0.2451	0.4694	0.0773	0.0833*	0.382
H842	0.1768	0.4141	0.0103	0.0833*	0.382
H851	0.3701	0.4244	0.0071	0.0812*	0.382
H852	0.4142	0.4077	0.1078	0.0812*	0.382
H853	0.3459	0.3525	0.0408	0.0812*	0.382

	U11	U22	U33	U12	U13	U23
C1	0.0348 (11)	0.0378 (14)	0.0282 (10)	−0.0020 (9)	0.0098 (8)	0.0008 (9)
C2	0.0385 (11)	0.0328 (13)	0.0287 (10)	−0.0015 (9)	0.0124 (9)	−0.0002 (9)
C3	0.0375 (11)	0.0385 (13)	0.0290 (10)	−0.0065 (10)	0.0083 (8)	−0.0071 (10)
C4	0.0321 (11)	0.0400 (14)	0.0315 (11)	−0.0002 (9)	0.0078 (9)	0.0015 (10)
C5	0.0341 (11)	0.0338 (13)	0.0322 (11)	−0.0005 (9)	0.0094 (9)	−0.0026 (9)
C6	0.0522 (14)	0.0359 (14)	0.0343 (12)	−0.0005 (11)	0.0063 (10)	−0.0055 (10)
O1	0.0317 (7)	0.0353 (9)	0.0312 (8)	−0.0043 (6)	0.0057 (6)	0.0000 (7)
S1	0.0418 (3)	0.0403 (3)	0.0303 (3)	−0.0084 (3)	0.0137 (2)	−0.0034 (2)
C7	0.0388 (12)	0.0403 (15)	0.0275 (11)	0.0008 (10)	0.0115 (9)	0.0017 (9)
C8	0.0393 (13)	0.071 (2)	0.0507 (15)	−0.0119 (13)	0.0225 (12)	−0.0155 (15)
C9	0.0456 (14)	0.081 (2)	0.0491 (15)	−0.0076 (14)	0.0265 (12)	−0.0249 (15)
C10	0.0376 (12)	0.0467 (16)	0.0317 (11)	0.0001 (10)	0.0092 (9)	−0.0071 (10)
C11	0.0333 (11)	0.0467 (15)	0.0338 (11)	0.0008 (10)	0.0105 (9)	−0.0049 (11)
C12	0.0380 (12)	0.0505 (17)	0.0367 (12)	−0.0010 (11)	0.0132 (10)	−0.0075 (11)
N1	0.0401 (11)	0.0582 (16)	0.0367 (11)	0.0032 (10)	0.0130 (9)	−0.0124 (10)
O2	0.0414 (10)	0.0613 (14)	0.0462 (10)	−0.0042 (9)	0.0090 (8)	−0.0164 (9)
O3	0.0587 (13)	0.111 (2)	0.0564 (13)	−0.0140 (13)	0.0236 (11)	−0.0436 (14)
O4	0.0394 (8)	0.036 (1)	0.0287 (7)	0.0014 (7)	0.0128 (6)	0.0003 (7)
C13	0.0420 (13)	0.0426 (15)	0.0370 (12)	0.0054 (10)	0.0132 (10)	0.0061 (11)
O5	0.0702 (14)	0.0738 (18)	0.0638 (13)	0.0298 (12)	0.0342 (11)	0.0348 (13)
C14	0.0408 (12)	0.0464 (16)	0.0315 (11)	0.0013 (10)	0.0090 (10)	−0.0033 (10)
C15	0.0546 (15)	0.077 (2)	0.0441 (14)	0.0182 (17)	0.0154 (12)	0.0118 (16)
C16	0.0498 (16)	0.099 (3)	0.0562 (17)	0.0191 (18)	0.0213 (13)	0.008 (2)
C17	0.0559 (17)	0.090 (3)	0.0554 (18)	0.0011 (17)	0.0294 (15)	0.0001 (17)
C18	0.0590 (17)	0.067 (2)	0.0435 (14)	0.0053 (14)	0.0248 (13)	0.0080 (14)
C19	0.0428 (13)	0.0506 (18)	0.0370 (12)	0.0042 (11)	0.0133 (10)	0.0052 (11)
O6	0.0450 (9)	0.0457 (11)	0.0298 (8)	−0.0091 (8)	0.0104 (7)	−0.0112 (7)
C20	0.0289 (10)	0.0447 (14)	0.0472 (13)	−0.0025 (10)	0.0093 (9)	−0.0125 (13)
O7	0.0669 (13)	0.0626 (16)	0.0641 (13)	−0.0295 (11)	0.0348 (11)	−0.0241 (11)
C21	0.0392 (12)	0.0455 (16)	0.0470 (14)	0.0074 (11)	0.0033 (11)	−0.0163 (12)
C22	0.0427 (15)	0.073 (3)	0.083 (2)	−0.0063 (14)	0.0111 (15)	−0.042 (2)
C23	0.0489 (17)	0.077 (3)	0.102 (3)	0.0016 (16)	−0.0062 (18)	−0.060 (2)
C24	0.079 (2)	0.075 (3)	0.065 (2)	0.024 (2)	−0.0213 (19)	−0.043 (2)
C25	0.117 (3)	0.081 (3)	0.0506 (19)	−0.002 (3)	0.013 (2)	−0.027 (2)
C26	0.080 (2)	0.069 (3)	0.0467 (16)	−0.0095 (17)	0.0162 (15)	−0.0203 (15)
O8	0.0356 (8)	0.0465 (11)	0.0291 (8)	0.0001 (7)	0.0061 (6)	0.0000 (7)
C27	0.0449 (13)	0.0434 (15)	0.0284 (11)	−0.0005 (11)	0.0062 (9)	−0.0050 (10)
O9	0.0641 (13)	0.0794 (17)	0.0353 (9)	0.0232 (11)	0.0221 (9)	0.0074 (10)
C28	0.0417 (12)	0.0421 (15)	0.0332 (11)	−0.0026 (10)	0.0030 (9)	−0.0059 (10)
C29	0.0504 (14)	0.0447 (16)	0.0383 (13)	−0.0001 (12)	0.0050 (11)	0.0005 (12)
C30	0.0545 (16)	0.0551 (19)	0.0427 (15)	0.0018 (13)	−0.0018 (12)	0.0049 (13)
C31	0.0415 (15)	0.076 (2)	0.064 (2)	0.0066 (14)	−0.0073 (13)	0.0021 (17)
C32	0.0377 (15)	0.106 (3)	0.065 (2)	0.0067 (16)	0.0099 (13)	0.010 (2)
C33	0.0417 (14)	0.079 (2)	0.0461 (15)	0.0024 (14)	0.0059 (12)	0.0082 (15)
O10	0.0431 (9)	0.0378 (10)	0.0442 (10)	−0.0035 (7)	0.0091 (8)	−0.0095 (8)
C34	0.0360 (12)	0.0407 (15)	0.0532 (15)	0.0025 (10)	0.0119 (11)	−0.0020 (12)
O11	0.0382 (10)	0.0710 (16)	0.0776 (15)	−0.0068 (10)	0.0096 (10)	−0.0244 (12)
C35	0.0379 (12)	0.0363 (14)	0.0389 (12)	0.0011 (10)	0.0085 (10)	0.0018 (10)
C36	0.0377 (13)	0.0578 (19)	0.0560 (16)	0.0009 (11)	0.0184 (12)	−0.0018 (13)
C37	0.0618 (17)	0.066 (2)	0.0477 (15)	0.0091 (15)	0.0261 (14)	−0.0027 (14)
C38	0.0607 (17)	0.063 (2)	0.0384 (13)	0.0064 (14)	0.0086 (12)	−0.0089 (13)
C39	0.0449 (14)	0.066 (2)	0.0466 (15)	0.0032 (13)	0.0018 (12)	−0.0070 (14)
C40	0.0390 (13)	0.0512 (17)	0.0421 (13)	0.0089 (11)	0.0068 (10)	−0.0029 (12)
C41	0.0289 (10)	0.0355 (13)	0.0308 (10)	0.0007 (8)	0.0092 (8)	0.0026 (9)
C42	0.0278 (10)	0.0337 (13)	0.0359 (11)	−0.0021 (9)	0.0072 (8)	0.0020 (10)
C43	0.0269 (9)	0.0357 (13)	0.0307 (10)	−0.0055 (9)	0.0089 (8)	−0.0033 (9)
C44	0.0274 (10)	0.0372 (13)	0.0282 (10)	−0.0028 (8)	0.0102 (8)	0.0007 (9)
C45	0.0311 (10)	0.0375 (14)	0.0264 (10)	−0.0049 (9)	0.0095 (8)	0.0031 (9)
C46	0.0391 (12)	0.0337 (14)	0.0373 (12)	−0.0062 (10)	0.0076 (9)	0.0015 (10)
O12	0.0361 (8)	0.0348 (9)	0.0263 (7)	−0.0016 (6)	0.0099 (6)	−0.0002 (6)
S2	0.0288 (2)	0.0468 (4)	0.0366 (3)	−0.0002 (2)	0.0056 (2)	−0.0082 (3)
C47	0.0290 (10)	0.0332 (13)	0.0323 (11)	0.0030 (9)	0.0039 (8)	−0.0038 (9)
C48	0.0359 (12)	0.0532 (17)	0.0367 (12)	−0.0047 (11)	0.0131 (10)	−0.0059 (11)
C49	0.0375 (12)	0.0537 (18)	0.0528 (15)	−0.0090 (11)	0.0161 (11)	−0.0118 (13)
C50	0.0340 (11)	0.0481 (17)	0.0408 (13)	0.0033 (10)	0.0063 (10)	−0.0121 (11)
C51	0.0491 (15)	0.066 (2)	0.0356 (13)	−0.0083 (14)	0.0097 (11)	−0.0070 (13)
C52	0.0507 (15)	0.0531 (18)	0.0352 (12)	−0.0147 (12)	0.0115 (11)	−0.0008 (12)
N2	0.0364 (11)	0.0617 (17)	0.0580 (15)	0.0009 (11)	0.0070 (10)	−0.0244 (13)
O13	0.0728 (15)	0.123 (3)	0.0431 (12)	−0.0163 (16)	0.0106 (11)	−0.0338 (14)
O14	0.0610 (14)	0.096 (2)	0.0817 (17)	−0.0294 (14)	0.0179 (12)	−0.0446 (16)
O15	0.0312 (7)	0.0325 (9)	0.0385 (8)	−0.0003 (6)	0.0144 (7)	0.0050 (7)
C53	0.0371 (11)	0.0329 (13)	0.0507 (13)	0.0009 (10)	0.0156 (10)	0.0012 (12)
O16	0.0563 (12)	0.0360 (12)	0.124 (2)	−0.0050 (9)	0.0505 (14)	−0.0074 (13)
C54	0.0324 (10)	0.0403 (13)	0.0432 (12)	−0.0030 (10)	0.0134 (9)	0.0073 (12)
C55	0.0524 (16)	0.0423 (18)	0.101 (3)	−0.0005 (13)	0.0370 (17)	0.0115 (18)
C56	0.0467 (16)	0.056 (2)	0.110 (3)	−0.0028 (14)	0.0359 (18)	0.027 (2)
C57	0.0376 (12)	0.079 (2)	0.0534 (15)	0.0057 (15)	0.0211 (11)	0.0234 (17)
C58	0.0387 (13)	0.071 (2)	0.0421 (14)	0.0058 (13)	0.0131 (11)	−0.0019 (13)
C59	0.0346 (11)	0.0471 (16)	0.0382 (12)	0.0011 (10)	0.0114 (10)	0.0033 (11)
O17	0.0313 (7)	0.0393 (10)	0.0341 (8)	−0.0049 (6)	0.0059 (6)	−0.0060 (7)
C60	0.0444 (12)	0.0416 (15)	0.0388 (12)	−0.0091 (11)	0.0135 (10)	−0.0047 (12)
O18	0.0448 (10)	0.0617 (15)	0.0696 (13)	0.0009 (9)	0.0203 (10)	−0.0206 (11)
C61	0.0607 (17)	0.0391 (16)	0.0437 (14)	−0.0129 (12)	0.0111 (12)	−0.0047 (12)
C62	0.096 (3)	0.0479 (19)	0.0562 (18)	−0.0132 (18)	0.0243 (17)	−0.0141 (16)
C63	0.158 (5)	0.053 (2)	0.064 (2)	−0.030 (3)	0.036 (3)	−0.0232 (19)
C64	0.145 (5)	0.062 (3)	0.069 (3)	−0.038 (3)	−0.020 (3)	−0.011 (2)
C65	0.090 (3)	0.069 (3)	0.106 (3)	−0.033 (2)	−0.022 (3)	−0.010 (3)
C66	0.063 (2)	0.055 (2)	0.075 (2)	−0.0173 (16)	−0.0038 (17)	−0.0102 (17)
O19	0.0279 (7)	0.0441 (10)	0.0269 (7)	−0.0040 (6)	0.0058 (6)	0.0040 (7)
C67	0.0313 (11)	0.0352 (13)	0.0323 (11)	0.0000 (9)	0.0026 (8)	−0.0042 (9)
O20	0.0285 (8)	0.0665 (14)	0.0439 (10)	−0.0055 (8)	0.0062 (7)	0.0091 (9)
C68	0.0328 (11)	0.0338 (13)	0.0275 (10)	0.0003 (9)	0.0040 (8)	−0.0011 (9)
C69	0.0381 (12)	0.0389 (14)	0.0339 (11)	0.0029 (10)	0.0040 (9)	−0.0020 (10)
C70	0.0469 (14)	0.0426 (16)	0.0360 (12)	0.0074 (11)	0.0011 (10)	0.0008 (11)
C71	0.0589 (16)	0.0488 (18)	0.0337 (12)	0.0084 (13)	0.0116 (11)	0.0098 (11)
C72	0.0467 (14)	0.0575 (19)	0.0441 (14)	0.0024 (12)	0.0172 (11)	0.0094 (13)
C73	0.0378 (12)	0.0454 (16)	0.0337 (11)	0.0056 (10)	0.0072 (9)	0.0034 (10)
O21	0.0462 (9)	0.0371 (10)	0.0351 (8)	−0.0083 (7)	0.0108 (7)	0.0003 (7)
C74	0.0482 (14)	0.0419 (16)	0.0384 (13)	−0.0109 (11)	0.0145 (11)	−0.0019 (11)
O22	0.0796 (16)	0.105 (2)	0.0397 (11)	−0.0443 (15)	0.0233 (11)	−0.0079 (12)
C75	0.0410 (13)	0.0375 (15)	0.0419 (13)	−0.0053 (10)	0.0118 (10)	−0.0026 (11)
C76	0.0556 (16)	0.063 (2)	0.0456 (14)	−0.0186 (14)	0.0186 (12)	0.0017 (14)
C77	0.0572 (17)	0.063 (2)	0.0600 (18)	−0.0248 (15)	0.0172 (14)	−0.0008 (15)
C78	0.0449 (14)	0.0547 (19)	0.0578 (17)	−0.0136 (13)	0.0080 (12)	−0.0062 (14)
C79	0.0478 (14)	0.0525 (19)	0.0446 (14)	−0.0049 (12)	0.0086 (11)	0.0021 (12)
C80	0.0425 (13)	0.0420 (15)	0.0424 (13)	−0.0035 (11)	0.0108 (10)	0.0044 (11)

C1—H11	1.000	C43—C44	1.508 (4)
C1—S1	1.839 (2)	C44—H441	1.000
C1—O1	1.406 (3)	C44—O19	1.448 (3)
C1—C2	1.534 (3)	C44—C45	1.535 (3)
C2—H21	1.000	C45—H451	1.000
C2—O4	1.454 (3)	C45—O12	1.441 (3)
C2—C3	1.524 (3)	C45—C46	1.507 (4)
C3—H31	1.000	C46—H462	1.000
C3—O6	1.441 (3)	C46—H461	1.000
C3—C4	1.511 (4)	C46—O21	1.439 (3)
C4—H41	1.000	S2—C47	1.765 (2)
C4—O8	1.436 (3)	C47—C52	1.395 (4)
C4—C5	1.527 (3)	C47—C48	1.374 (4)
C5—H51	1.000	C48—H481	1.000
C5—O1	1.434 (3)	C48—C49	1.381 (4)
C5—C6	1.504 (4)	C49—H491	1.000
C6—H62	1.000	C49—C50	1.378 (4)
C6—H61	1.000	C50—N2	1.473 (3)
C6—O10	1.442 (3)	C50—C51	1.367 (4)
S1—C7	1.776 (3)	C51—H511	1.000
C7—C12	1.386 (4)	C51—C52	1.388 (4)
C7—C8	1.389 (4)	C52—H521	1.000
C8—H81	1.000	N2—O14	1.207 (4)
C8—C9	1.381 (4)	N2—O13	1.211 (4)
C9—H91	1.000	O15—C53	1.344 (3)
C9—C10	1.368 (4)	C53—C54	1.492 (3)
C10—N1	1.463 (3)	C53—O16	1.203 (4)
C10—C11	1.379 (3)	C54—C59	1.384 (4)
C11—H111	1.000	C54—C55	1.387 (4)
C11—C12	1.384 (4)	C55—H551	1.000
C12—H121	1.000	C55—C56	1.392 (5)
N1—O3	1.222 (3)	C56—H561	1.000
N1—O2	1.223 (3)	C56—C57	1.365 (6)
O4—C13	1.343 (3)	C57—H571	1.000
C13—C14	1.488 (4)	C57—C58	1.392 (5)
C13—O5	1.193 (3)	C58—H581	1.000
C14—C19	1.366 (4)	C58—C59	1.394 (4)
C14—C15	1.382 (4)	C59—H591	1.000
C15—H151	1.000	O17—C60	1.352 (4)
C15—C16	1.387 (4)	C60—C61	1.485 (4)
C16—H161	1.000	C60—O18	1.208 (3)
C16—C17	1.379 (5)	C61—C66	1.395 (5)
C17—H171	1.000	C61—C62	1.395 (5)
C17—C18	1.371 (5)	C62—H621	1.000
C18—H181	1.000	C62—C63	1.402 (6)
C18—C19	1.388 (4)	C63—H631	1.000
C19—H191	1.000	C63—C64	1.380 (8)
O6—C20	1.358 (3)	C64—H641	1.000
C20—C21	1.477 (4)	C64—C65	1.359 (9)
C20—O7	1.210 (3)	C65—H651	1.000
C21—C26	1.389 (5)	C65—C66	1.399 (5)
C21—C22	1.384 (5)	C66—H661	1.000
C22—H221	1.000	O19—C67	1.357 (3)
C22—C23	1.386 (5)	C67—C68	1.481 (3)
C23—H231	1.000	C67—O20	1.201 (3)
C23—C24	1.396 (7)	C68—C73	1.392 (3)
C24—H241	1.000	C68—C69	1.390 (3)
C24—C25	1.348 (7)	C69—H691	1.000
C25—H251	1.000	C69—C70	1.385 (4)
C25—C26	1.408 (5)	C70—H701	1.000
C26—H261	1.000	C70—C71	1.381 (4)
O8—C27	1.362 (3)	C71—H711	1.000
C27—C28	1.485 (4)	C71—C72	1.386 (4)
C27—O9	1.201 (3)	C72—H721	1.000
C28—C33	1.385 (4)	C72—C73	1.382 (4)
C28—C29	1.392 (4)	C73—H731	1.000
C29—H291	1.000	O21—C74	1.345 (3)
C29—C30	1.383 (4)	C74—C75	1.485 (4)
C30—H301	1.000	C74—O22	1.201 (3)
C30—C31	1.380 (5)	C75—C80	1.393 (4)
C31—H311	1.000	C75—C76	1.388 (4)
C31—C32	1.375 (5)	C76—H761	1.000
C32—H321	1.000	C76—C77	1.382 (4)
C32—C33	1.401 (5)	C77—H771	1.000
C33—H331	1.000	C77—C78	1.381 (5)
O10—C34	1.357 (3)	C78—H781	1.000
C34—C35	1.480 (4)	C78—C79	1.376 (4)
C34—O11	1.195 (3)	C79—H791	1.000
C35—C40	1.388 (4)	C79—C80	1.388 (4)
C35—C36	1.393 (4)	C80—H801	1.000
C36—H361	1.000	C81—H812	1.000
C36—C37	1.381 (5)	C81—H811	1.000
C37—H371	1.000	C81—Cl2	1.780 (9)
C37—C38	1.376 (5)	C81—Cl1	1.798 (10)
C38—H381	1.000	O23—C84	1.262 (11)
C38—C39	1.390 (5)	O23—C82	1.298 (11)
C39—H391	1.000	C82—H822	1.000
C39—C40	1.393 (4)	C82—H821	1.000
C40—H401	1.000	C82—C83	1.408 (12)
C41—H411	1.000	C83—H833	1.000
C41—S2	1.833 (2)	C83—H832	1.000
C41—O12	1.407 (3)	C83—H831	1.000
C41—C42	1.526 (3)	C84—H842	1.000
C42—H421	1.000	C84—H841	1.000
C42—O15	1.445 (3)	C84—C85	1.418 (12)
C42—C43	1.526 (3)	C85—H853	1.000
C43—H431	1.000	C85—H852	1.000
C43—O17	1.436 (3)	C85—H851	1.000
H11—C1—S1	108.133	O17—C43—C42	109.64 (19)
H11—C1—O1	105.002	C44—C43—C42	110.00 (19)
S1—C1—O1	113.25 (16)	H441—C44—O19	111.263
H11—C1—C2	109.784	H441—C44—C45	112.798
S1—C1—C2	108.81 (16)	O19—C44—C45	105.87 (17)
O1—C1—C2	111.72 (18)	H441—C44—C43	109.343
H21—C2—O4	113.523	O19—C44—C43	109.53 (18)
H21—C2—C3	109.556	C45—C44—C43	107.91 (18)
O4—C2—C3	106.43 (18)	H451—C45—O12	113.187
H21—C2—C1	108.826	H451—C45—C46	108.868
O4—C2—C1	107.19 (18)	O12—C45—C46	106.36 (19)
C3—C2—C1	111.3 (2)	H451—C45—C44	106.177
H31—C3—O6	110.270	O12—C45—C44	109.04 (18)
H31—C3—C4	108.728	C46—C45—C44	113.35 (19)
O6—C3—C4	109.06 (19)	H462—C46—H461	109.467
H31—C3—C2	108.323	H462—C46—O21	109.445
O6—C3—C2	109.5 (2)	H461—C46—O21	109.445
C4—C3—C2	110.98 (19)	H462—C46—C45	109.446
H41—C4—O8	109.877	H461—C46—C45	109.446
H41—C4—C5	111.404	O21—C46—C45	109.6 (2)
O8—C4—C5	108.1 (2)	C41—O12—C45	115.32 (17)
H41—C4—C3	110.112	C47—S2—C41	100.71 (11)
O8—C4—C3	109.44 (19)	C52—C47—C48	120.3 (2)
C5—C4—C3	107.86 (19)	C52—C47—S2	122.3 (2)
H51—C5—O1	113.085	C48—C47—S2	117.24 (18)
H51—C5—C6	108.034	H481—C48—C49	119.770
O1—C5—C6	107.33 (19)	H481—C48—C47	119.770
H51—C5—C4	107.263	C49—C48—C47	120.5 (2)
O1—C5—C4	108.10 (19)	H491—C49—C50	120.842
C6—C5—C4	113.1 (2)	H491—C49—C48	120.842
H62—C6—H61	109.467	C50—C49—C48	118.3 (3)
H62—C6—O10	109.313	N2—C50—C51	119.0 (3)
H61—C6—O10	109.314	N2—C50—C49	118.4 (3)
H62—C6—C5	109.313	C51—C50—C49	122.7 (2)
H61—C6—C5	109.314	H511—C51—C52	120.629
O10—C6—C5	110.1 (2)	H511—C51—C50	120.629
C1—O1—C5	114.29 (17)	C52—C51—C50	118.7 (3)
C7—S1—C1	101.30 (11)	H521—C52—C51	120.258
C12—C7—C8	120.3 (2)	H521—C52—C47	120.258
C12—C7—S1	123.15 (19)	C51—C52—C47	119.5 (3)
C8—C7—S1	116.6 (2)	O14—N2—O13	123.0 (3)
H81—C8—C9	120.193	O14—N2—C50	118.1 (3)
H81—C8—C7	120.193	O13—N2—C50	118.9 (3)
C9—C8—C7	119.6 (2)	C53—O15—C42	116.57 (19)
H91—C9—C10	120.297	C54—C53—O16	124.3 (3)
H91—C9—C8	120.298	C54—C53—O15	112.1 (2)
C10—C9—C8	119.4 (2)	O16—C53—O15	123.6 (2)
N1—C10—C11	117.6 (2)	C59—C54—C55	120.3 (2)
N1—C10—C9	120.5 (2)	C59—C54—C53	121.5 (2)
C11—C10—C9	121.9 (2)	C55—C54—C53	118.1 (3)
H111—C11—C12	120.571	H551—C55—C56	120.389
H111—C11—C10	120.571	H551—C55—C54	120.387
C12—C11—C10	118.9 (2)	C56—C55—C54	119.2 (3)
H121—C12—C11	120.076	H561—C56—C57	119.561
H121—C12—C7	120.074	H561—C56—C55	119.561
C11—C12—C7	119.8 (2)	C57—C56—C55	120.9 (3)
O3—N1—O2	122.7 (2)	H571—C57—C58	119.952
O3—N1—C10	118.1 (2)	H571—C57—C56	119.952
O2—N1—C10	119.2 (2)	C58—C57—C56	120.1 (2)
C13—O4—C2	115.77 (19)	H581—C58—C59	120.198
C14—C13—O5	124.5 (2)	H581—C58—C57	120.198
C14—C13—O4	113.0 (2)	C59—C58—C57	119.6 (3)
O5—C13—O4	122.4 (2)	H591—C59—C54	120.102
C19—C14—C15	119.9 (3)	H591—C59—C58	120.102
C19—C14—C13	122.9 (2)	C54—C59—C58	119.8 (3)
C15—C14—C13	117.2 (2)	C60—O17—C43	114.99 (18)
H151—C15—C16	119.913	C61—C60—O18	124.7 (3)
H151—C15—C14	119.914	C61—C60—O17	111.8 (2)
C16—C15—C14	120.2 (3)	O18—C60—O17	123.5 (2)
H161—C16—C17	120.318	C66—C61—C62	121.0 (3)
H161—C16—C15	120.318	C66—C61—C60	121.5 (3)
C17—C16—C15	119.4 (3)	C62—C61—C60	117.5 (3)
H171—C17—C18	119.771	H621—C62—C63	120.781
H171—C17—C16	119.769	H621—C62—C61	120.782
C18—C17—C16	120.5 (3)	C63—C62—C61	118.4 (4)
H181—C18—C19	120.080	H631—C63—C64	119.944
H181—C18—C17	120.080	H631—C63—C62	119.949
C19—C18—C17	119.8 (3)	C64—C63—C62	120.1 (4)
H191—C19—C14	119.879	H641—C64—C65	119.396
H191—C19—C18	119.879	H641—C64—C63	119.408
C14—C19—C18	120.2 (3)	C65—C64—C63	121.2 (4)
C20—O6—C3	116.38 (19)	H651—C65—C66	119.789
C21—C20—O7	124.9 (3)	H651—C65—C64	119.793
C21—C20—O6	112.5 (2)	C66—C65—C64	120.4 (5)
O7—C20—O6	122.6 (2)	H661—C66—C61	120.608
C26—C21—C22	120.3 (3)	H661—C66—C65	120.608
C26—C21—C20	121.7 (3)	C61—C66—C65	118.8 (4)
C22—C21—C20	117.9 (3)	C67—O19—C44	116.78 (17)
H221—C22—C23	120.084	C68—C67—O20	124.5 (2)
H221—C22—C21	120.083	C68—C67—O19	112.38 (19)
C23—C22—C21	119.8 (4)	O20—C67—O19	123.0 (2)
H231—C23—C24	120.295	C73—C68—C69	119.9 (2)
H231—C23—C22	120.295	C73—C68—C67	122.2 (2)
C24—C23—C22	119.4 (4)	C69—C68—C67	117.9 (2)
H241—C24—C25	119.413	H691—C69—C70	119.845
H241—C24—C23	119.413	H691—C69—C68	119.845
C25—C24—C23	121.2 (3)	C70—C69—C68	120.3 (2)
H251—C25—C26	119.999	H701—C70—C71	120.193
H251—C25—C24	119.999	H701—C70—C69	120.194
C26—C25—C24	120.0 (4)	C71—C70—C69	119.6 (2)
H261—C26—C21	120.406	H711—C71—C72	119.868
H261—C26—C25	120.407	H711—C71—C70	119.868
C21—C26—C25	119.2 (4)	C72—C71—C70	120.3 (3)
C27—O8—C4	116.93 (19)	H721—C72—C73	119.754
C28—C27—O9	124.6 (2)	H721—C72—C71	119.754
C28—C27—O8	112.4 (2)	C73—C72—C71	120.5 (3)
O9—C27—O8	123.0 (2)	H731—C73—C72	120.291
C33—C28—C29	120.8 (3)	H731—C73—C68	120.291
C33—C28—C27	121.4 (2)	C72—C73—C68	119.4 (2)
C29—C28—C27	117.8 (2)	C74—O21—C46	117.13 (19)
H291—C29—C30	120.205	C75—C74—O22	124.6 (2)
H291—C29—C28	120.206	C75—C74—O21	111.8 (2)
C30—C29—C28	119.6 (3)	O22—C74—O21	123.6 (2)
H301—C30—C31	120.055	C80—C75—C76	119.5 (2)
H301—C30—C29	120.055	C80—C75—C74	121.8 (2)
C31—C30—C29	119.9 (3)	C76—C75—C74	118.7 (2)
H311—C31—C32	119.579	H761—C76—C77	119.801
H311—C31—C30	119.580	H761—C76—C75	119.801
C32—C31—C30	120.8 (3)	C77—C76—C75	120.4 (3)
H321—C32—C33	119.989	H771—C77—C78	120.126
H321—C32—C31	119.989	H771—C77—C76	120.127
C33—C32—C31	120.0 (3)	C78—C77—C76	119.7 (3)
H331—C33—C28	120.556	H781—C78—C79	119.742
H331—C33—C32	120.556	H781—C78—C77	119.742
C28—C33—C32	118.9 (3)	C79—C78—C77	120.5 (3)
C34—O10—C6	117.2 (2)	H791—C79—C80	119.948
C35—C34—O11	126.1 (3)	H791—C79—C78	119.948
C35—C34—O10	110.9 (2)	C80—C79—C78	120.1 (3)
O11—C34—O10	123.0 (3)	H801—C80—C79	120.136
C40—C35—C36	119.9 (2)	H801—C80—C75	120.136
C40—C35—C34	121.5 (2)	C79—C80—C75	119.7 (3)
C36—C35—C34	118.5 (2)	H812—C81—H811	109.469
H361—C36—C37	120.040	H812—C81—Cl2	108.589
H361—C36—C35	120.040	H811—C81—Cl2	108.588
C37—C36—C35	119.9 (3)	H812—C81—Cl1	108.585
H371—C37—C38	119.747	H811—C81—Cl1	108.585
H371—C37—C36	119.747	Cl2—C81—Cl1	113.0 (5)
C38—C37—C36	120.5 (3)	C84—O23—C82	121.8 (8)
H381—C38—C39	119.995	H822—C82—H821	109.462
H381—C38—C37	119.995	H822—C82—C83	107.770
C39—C38—C37	120.0 (3)	H821—C82—C83	107.769
H391—C39—C40	120.001	H822—C82—O23	107.761
H391—C39—C38	120.002	H821—C82—O23	107.762
C40—C39—C38	120.0 (3)	C83—C82—O23	116.2 (9)
H401—C40—C35	120.188	H833—C83—H832	109.477
H401—C40—C39	120.188	H833—C83—H831	109.473
C35—C40—C39	119.6 (3)	H832—C83—H831	109.479
H411—C41—S2	109.987	H833—C83—C82	109.465
H411—C41—O12	102.869	H832—C83—C82	109.468
S2—C41—O12	113.81 (16)	H831—C83—C82	109.466
H411—C41—C42	110.796	H842—C84—H841	109.457
S2—C41—C42	106.38 (16)	H842—C84—C85	109.960
O12—C41—C42	113.05 (18)	H841—C84—C85	110.000
H421—C42—O15	112.140	H842—C84—O23	109.950
H421—C42—C43	107.906	H841—C84—O23	109.980
O15—C42—C43	109.32 (17)	C85—C84—O23	107.5 (9)
H421—C42—C41	111.144	H853—C85—H852	109.475
O15—C42—C41	105.98 (19)	H853—C85—H851	109.494
C43—C42—C41	110.35 (19)	H852—C85—H851	109.469
H431—C43—O17	109.614	H853—C85—C84	109.480
H431—C43—C44	109.257	H852—C85—C84	109.443
O17—C43—C44	109.35 (17)	H851—C85—C84	109.467
H431—C43—C42	108.964