Non-covalent interactions in the crystallization of the enantiomers of 1,7-dioxaspiro[5.5]undecane (olive fly sex pheromone) by enantiospecific cyclodextrin hosts, hexakis(2,3,6-tri-O-methyl)-α-cyclodextrin and heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin

The enantiomers of racemic olive fly sex pheromone 1,7-dioxaspiro[5.5]undecane (1) have been isolated by crystallization with enantiospecific cyclodextrin hosts: (S)-(1) crystallizes with heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin (TMβCD) and (R)-(1) with hexakis(2,3,6-tri-O-methyl)-α-cyclodextrin (TMαCD). The crystal structure of TMβCD/(S)-(1) from synchrotron radiation data at 100 K, determined for the first time, proves that TMβCD crystallizes with only the (S)-enantiomer from the racemic mixture. Comparison with the 100 K structure of TMαCD/(R)-(1) redetermined with synchrotron data has provided insight into the interactions between each of the hosts with the corresponding enantiomeric guests. Owing to the high resolution of the data and the unusually high quality of the crystals, localization of the H atoms has been achieved, a rare accomplishment for cyclodextrin X-ray structures. This made possible, apart from the geometry of the complexes, the detailed description of a five-membered-ring water cluster with very well ordered hydrogen bonding. The enantiospecificity exhibited by the described systems reveals the subtle differences of the weak intermolecular forces involved in the selective binding of the two optical antipodes by the two hosts. The binding geometry in the two complexes is different, but it is effected in both by numerous host–guest C—H...O interactions, resulting from induced fit of the hosts toward each of the enantiomeric guests. In TMαCD/(R)-(1) two of these H...O host–guest distances, directed toward the acetal O atoms defining the chirality of the guest, are much shorter than the rest and also shorter than all the H...O distances in TMβCD/(S)-(1). Moreover, (R)-(1) interacts not only with the enclosing host, but with other hosts in the crystal lattice, in contrast to (S)-(1) in the TMβCD/(S)-(1) complex which is isolated inside channels formed by the host molecules. The above differences are reflected in the much higher binding constant of TMαCD/(R)-(1) compared with that of TMβCD/(S)-(1) (∼6800 and ∼935 M⁻¹, respectively), determined by NMR in aqueous solution, and the ability of TMαCD to selectively precipitate (R)-(1) from racemic (1) in much higher yield than TMβCD precipitates (S)-(1).

Computing details

For both compounds, program(s) used to solve structure: SHELXL97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).

Figures

(alphaCD.Rspiro)

Crystal data

C63H119.65O37.13	Z = 4
Mr = 1471.24	F(000) = 3179
Orthorhombic, P212121	Dx = 1.316 Mg m^−3
a = 14.636 (8) Å	? radiation, λ = 0.55000 Å
b = 21.637 (10) Å	µ = 0.07 mm^−1
c = 23.45 (3) Å	T = 100 K
V = 7425 (11) Å^3	× × mm

Data collection

Radiation source: synchrotron	θmax = 30.6°, θmin = 1.3°
26008 measured reflections	h = 0→27
26008 independent reflections	k = 0→39
25625 reflections with I > 2σ(I)	l = 0→43
Rint = 0.000

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)] = 0.029	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.082	Calculated w = 1/[σ^2(Fo^2) + (0.0465P)^2 + 0.3989P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max = 1.459
26008 reflections	Δρmax = 0.53 e Å^−3
1572 parameters	Δρmin = −0.42 e Å^−3
0 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.3 (2)

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)
C11	−0.73460 (4)	−0.69311 (3)	0.56823 (2)	0.01060 (7)
H11	−0.7978 (10)	−0.7016 (7)	0.5582 (6)	0.020 (3)*
C21	−0.69416 (4)	−0.74980 (3)	0.59831 (3)	0.01157 (8)
H21	−0.7042 (9)	−0.7843 (6)	0.5742 (5)	0.013 (2)*
O21	−0.73405 (3)	−0.76186 (3)	0.65201 (2)	0.01617 (8)
C71	−0.82971 (5)	−0.77443 (4)	0.64928 (4)	0.02080 (12)
H711	−0.8454 (12)	−0.7900 (8)	0.6861 (7)	0.034 (4)*
H712	−0.8435 (12)	−0.8047 (8)	0.6174 (7)	0.030 (4)*
H713	−0.8630 (13)	−0.7370 (8)	0.6402 (8)	0.035 (4)*
C31	−0.59200 (4)	−0.74083 (3)	0.60841 (2)	0.01099 (8)
H31	−0.5876 (10)	−0.7057 (6)	0.6351 (6)	0.020 (3)*
O31	−0.55187 (4)	−0.79651 (3)	0.62857 (3)	0.01913 (9)
C81	−0.53017 (6)	−0.79416 (6)	0.68802 (4)	0.0314 (2)
H811	−0.5834 (12)	−0.7859 (8)	0.7104 (7)	0.032 (4)*
H812	−0.5148 (15)	−0.8363 (9)	0.6974 (9)	0.050 (5)*
H813	−0.4815 (14)	−0.7618 (8)	0.6950 (8)	0.041 (5)*
C41	−0.54129 (4)	−0.72108 (3)	0.55456 (2)	0.00992 (7)
H41	−0.5320 (12)	−0.7565 (7)	0.5305 (7)	0.025 (3)*
C51	−0.59272 (4)	−0.66947 (3)	0.52287 (2)	0.01108 (8)
H51	−0.5842 (9)	−0.6312 (6)	0.5465 (6)	0.015 (3)*
O51	−0.68734 (3)	−0.68527 (2)	0.515911 (19)	0.01233 (7)
O41	−0.45428 (3)	−0.69840 (2)	0.573189 (18)	0.01027 (6)
C61	−0.55507 (5)	−0.65987 (3)	0.46324 (3)	0.01557 (9)
H611	−0.4937 (12)	−0.6526 (7)	0.4658 (7)	0.027 (4)*
H612	−0.5678 (9)	−0.6967 (6)	0.4403 (5)	0.014 (3)*
O61	−0.59864 (4)	−0.61076 (3)	0.43289 (2)	0.02164 (10)
C91	−0.57609 (7)	−0.55084 (4)	0.45407 (4)	0.02785 (16)
H911	−0.5130 (13)	−0.5452 (8)	0.4566 (8)	0.037 (4)*
H912	−0.5981 (15)	−0.5190 (9)	0.4266 (9)	0.050 (5)*
H913	−0.6011 (14)	−0.5445 (8)	0.4954 (8)	0.042 (5)*
C12	−0.37422 (4)	−0.72238 (2)	0.54862 (2)	0.00969 (7)
H12	−0.3851 (9)	−0.7598 (6)	0.5283 (5)	0.012 (2)*
C22	−0.30131 (4)	−0.72870 (2)	0.59530 (2)	0.01007 (7)
H22	−0.2448 (10)	−0.7418 (6)	0.5780 (6)	0.019 (3)*
O22	−0.32662 (4)	−0.76911 (2)	0.63985 (2)	0.01302 (7)
C72	−0.32080 (6)	−0.83262 (3)	0.62428 (3)	0.01753 (10)
H721	−0.3295 (12)	−0.8564 (8)	0.6596 (8)	0.033 (4)*
H722	−0.3689 (11)	−0.8431 (7)	0.5996 (6)	0.022 (3)*
H723	−0.2629 (15)	−0.8420 (9)	0.6081 (9)	0.046 (5)*
C32	−0.28486 (4)	−0.66526 (2)	0.62161 (2)	0.00968 (7)
H32	−0.3407 (10)	−0.6515 (6)	0.6414 (6)	0.017 (3)*
O32	−0.21282 (3)	−0.66755 (2)	0.66222 (2)	0.01449 (7)
C82	−0.24361 (6)	−0.66965 (3)	0.72007 (3)	0.02046 (12)
H821	−0.2698 (11)	−0.6302 (7)	0.7289 (7)	0.023 (3)*
H822	−0.2872 (12)	−0.7002 (7)	0.7264 (7)	0.030 (4)*
H823	−0.1966 (14)	−0.6832 (9)	0.7421 (8)	0.043 (5)*
C42	−0.25745 (4)	−0.61861 (2)	0.57600 (2)	0.00974 (7)
H42	−0.1926 (9)	−0.6287 (6)	0.5639 (5)	0.011 (2)*
C52	−0.32205 (4)	−0.62042 (2)	0.52430 (2)	0.01032 (7)
H52	−0.3800 (10)	−0.6006 (6)	0.5349 (6)	0.016 (3)*
O52	−0.33829 (3)	−0.68264 (2)	0.505730 (18)	0.01081 (6)
O42	−0.25988 (3)	−0.558120 (19)	0.601176 (19)	0.01037 (6)
C62	−0.28092 (5)	−0.58736 (3)	0.47336 (2)	0.01362 (9)
H621	−0.2280 (9)	−0.6110 (6)	0.4611 (6)	0.014 (3)*
H622	−0.2605 (10)	−0.5479 (6)	0.4841 (6)	0.019 (3)*
O62	−0.34768 (4)	−0.58424 (3)	0.42983 (2)	0.02038 (9)
C92	−0.31143 (9)	−0.55999 (5)	0.37852 (4)	0.03185 (19)
H921	−0.2578 (13)	−0.5856 (8)	0.3656 (8)	0.037 (4)*
H922	−0.2861 (15)	−0.5153 (9)	0.3856 (9)	0.047 (5)*
H923	−0.3592 (14)	−0.5618 (9)	0.3520 (8)	0.043 (5)*
C13	−0.17454 (4)	−0.52906 (3)	0.60836 (2)	0.01041 (7)
H13	−0.1232 (9)	−0.5606 (5)	0.6091 (5)	0.009 (2)*
C23	−0.17406 (4)	−0.48894 (3)	0.66209 (2)	0.01121 (8)
H23	−0.1118 (9)	−0.4738 (6)	0.6652 (6)	0.014 (3)*
O23	−0.19963 (4)	−0.52327 (2)	0.71092 (2)	0.01633 (8)
C73	−0.12638 (8)	−0.53930 (5)	0.74673 (5)	0.0324 (2)
H731	−0.0878 (16)	−0.5687 (9)	0.7275 (9)	0.051 (5)*
H732	−0.1465 (13)	−0.5593 (8)	0.7795 (8)	0.039 (4)*
H733	−0.1000 (18)	−0.4969 (10)	0.7577 (11)	0.064 (7)*
C33	−0.23705 (4)	−0.43325 (3)	0.65721 (2)	0.00997 (7)
H33	−0.2987 (8)	−0.4480 (6)	0.6601 (5)	0.009 (2)*
O33	−0.21588 (4)	−0.39482 (2)	0.70476 (2)	0.01591 (8)
C83	−0.28895 (5)	−0.35893 (3)	0.72807 (3)	0.01529 (9)
H831	−0.2990 (14)	−0.3209 (9)	0.7082 (8)	0.042 (5)*
H832	−0.3425 (16)	−0.3842 (10)	0.7328 (9)	0.053 (6)*
H833	−0.2772 (13)	−0.3489 (8)	0.7657 (8)	0.034 (4)*
C43	−0.22300 (4)	−0.39876 (2)	0.60095 (2)	0.00969 (7)
H43	−0.1681 (10)	−0.3761 (6)	0.6018 (6)	0.018 (3)*
C53	−0.21871 (4)	−0.44365 (3)	0.55012 (2)	0.01064 (7)
H53	−0.2794 (9)	−0.4618 (6)	0.5456 (5)	0.014 (3)*
O53	−0.15255 (3)	−0.49155 (2)	0.56081 (2)	0.01183 (7)
O43	−0.29907 (3)	−0.35739 (2)	0.597089 (19)	0.01064 (6)
C63	−0.19055 (5)	−0.41332 (3)	0.49413 (3)	0.01511 (9)
H631	−0.2396 (10)	−0.3896 (6)	0.4792 (6)	0.018 (3)*
H632	−0.1750 (10)	−0.4461 (6)	0.4685 (6)	0.021 (3)*
O63	−0.11537 (4)	−0.37189 (3)	0.49901 (3)	0.01944 (9)
C93	−0.02767 (6)	−0.39979 (5)	0.49933 (6)	0.0344 (2)
H931	0.0162 (16)	−0.3669 (10)	0.4946 (9)	0.055 (6)*
H932	−0.0288 (11)	−0.4235 (7)	0.4692 (6)	0.021 (3)*
H933	−0.0184 (15)	−0.4272 (9)	0.5319 (8)	0.045 (5)*
C14	−0.29341 (4)	−0.30650 (3)	0.55955 (2)	0.01046 (7)
H14	−0.2335 (9)	−0.3013 (6)	0.5442 (6)	0.015 (3)*
C24	−0.32852 (4)	−0.24853 (3)	0.58985 (2)	0.01114 (8)
H24	−0.3193 (9)	−0.2150 (6)	0.5637 (5)	0.012 (2)*
O24	−0.28052 (3)	−0.23464 (2)	0.64074 (2)	0.01473 (7)
C74	−0.18471 (5)	−0.22539 (4)	0.63239 (4)	0.01956 (11)
H741	−0.1701 (12)	−0.1984 (7)	0.6021 (7)	0.030 (4)*
H742	−0.1614 (13)	−0.2075 (8)	0.6663 (8)	0.036 (4)*
H743	−0.1525 (11)	−0.2631 (7)	0.6284 (7)	0.026 (3)*
C34	−0.42904 (4)	−0.25645 (3)	0.60571 (2)	0.01061 (8)
H34	−0.4352 (11)	−0.2888 (7)	0.6356 (6)	0.020 (3)*
O34	−0.46584 (4)	−0.19908 (3)	0.62453 (3)	0.01902 (9)
C84	−0.47595 (7)	−0.19558 (6)	0.68483 (4)	0.0336 (2)
H841	−0.4212 (15)	−0.2029 (9)	0.7033 (9)	0.047 (5)*
H842	−0.5001 (14)	−0.1499 (9)	0.6913 (8)	0.042 (5)*
H843	−0.5240 (13)	−0.2242 (8)	0.7003 (8)	0.036 (4)*
C44	−0.48750 (4)	−0.27882 (3)	0.55556 (2)	0.01030 (7)
H44	−0.4999 (10)	−0.2423 (6)	0.5313 (6)	0.018 (3)*
C54	−0.44064 (4)	−0.33101 (3)	0.52201 (2)	0.01149 (8)
H54	−0.4454 (10)	−0.3691 (7)	0.5434 (6)	0.020 (3)*
O54	−0.34713 (3)	−0.31538 (2)	0.510140 (19)	0.01273 (7)
O44	−0.57131 (3)	−0.30120 (2)	0.579855 (18)	0.01072 (6)
C64	−0.48450 (5)	−0.34243 (3)	0.46458 (3)	0.01596 (10)
H641	−0.4735 (10)	−0.3099 (6)	0.4415 (6)	0.016 (3)*
H642	−0.5509 (12)	−0.3459 (7)	0.4701 (7)	0.027 (4)*
O64	−0.44676 (6)	−0.39807 (4)	0.44171 (3)	0.02089 (13)	0.92
C94	−0.47798 (7)	−0.40838 (5)	0.38534 (3)	0.02454 (15)	0.92
H941	−0.4578 (13)	−0.3743 (8)	0.3610 (8)	0.030 (4)*	0.92
H942	−0.4493 (12)	−0.4479 (8)	0.3727 (7)	0.027 (4)*	0.92
H943	−0.5435 (15)	−0.4126 (9)	0.3870 (9)	0.043 (5)*	0.92
O642	−0.4337 (9)	−0.3784 (7)	0.4306 (6)	0.041 (4)	0.08
C942	−0.452 (2)	−0.4373 (10)	0.4443 (10)	0.067 (7)	0.08
C15	−0.65442 (4)	−0.27688 (2)	0.55989 (2)	0.00986 (7)
H15	−0.6479 (10)	−0.2395 (6)	0.5409 (6)	0.015 (3)*
C25	−0.72125 (4)	−0.26999 (3)	0.60995 (2)	0.01085 (8)
H25	−0.7769 (10)	−0.2549 (6)	0.5949 (6)	0.018 (3)*
O25	−0.68985 (4)	−0.22989 (2)	0.65326 (2)	0.01439 (7)
C75	−0.69455 (6)	−0.16654 (3)	0.63733 (3)	0.01943 (11)
H751	−0.7570 (13)	−0.1557 (8)	0.6239 (8)	0.036 (4)*
H752	−0.6504 (11)	−0.1571 (7)	0.6091 (6)	0.022 (3)*
H753	−0.6825 (12)	−0.1436 (8)	0.6725 (7)	0.031 (4)*
C35	−0.73783 (4)	−0.33310 (3)	0.63703 (2)	0.01041 (7)
H35	−0.6797 (9)	−0.3472 (6)	0.6539 (5)	0.010 (2)*
O35	−0.80482 (3)	−0.32809 (2)	0.68082 (2)	0.01473 (7)
C85	−0.76774 (6)	−0.33432 (3)	0.73698 (3)	0.01840 (11)
H851	−0.7457 (11)	−0.3765 (7)	0.7430 (7)	0.025 (3)*
H852	−0.7197 (12)	−0.3056 (7)	0.7443 (7)	0.025 (3)*
H853	−0.8162 (15)	−0.3229 (9)	0.7623 (9)	0.048 (5)*
C45	−0.77209 (4)	−0.37932 (3)	0.59278 (2)	0.01065 (7)
H45	−0.8319 (10)	−0.3703 (6)	0.5817 (6)	0.016 (3)*
C55	−0.71376 (4)	−0.37797 (3)	0.53810 (2)	0.01086 (8)
H55	−0.6517 (9)	−0.3989 (6)	0.5456 (6)	0.014 (3)*
O45	−0.76796 (3)	−0.44013 (2)	0.61749 (2)	0.01168 (6)
O55	−0.69671 (3)	−0.31596 (2)	0.518930 (18)	0.01085 (6)
C65	−0.76342 (5)	−0.40904 (3)	0.48917 (3)	0.01380 (9)
H651	−0.7852 (10)	−0.4485 (6)	0.5020 (6)	0.018 (3)*
H652	−0.8185 (9)	−0.3847 (6)	0.4788 (6)	0.014 (3)*
O65	−0.70435 (4)	−0.41250 (3)	0.44148 (2)	0.01842 (9)
C95	−0.75206 (7)	−0.43247 (4)	0.39211 (3)	0.02465 (14)
H951	−0.7766 (14)	−0.4752 (8)	0.3995 (8)	0.041 (5)*
H952	−0.8045 (14)	−0.4028 (8)	0.3849 (8)	0.041 (5)*
H953	−0.7083 (13)	−0.4309 (8)	0.3627 (8)	0.038 (4)*
C16	−0.85195 (4)	−0.47049 (3)	0.62620 (2)	0.01137 (8)
H16	−0.9021 (11)	−0.4385 (7)	0.6308 (6)	0.022 (3)*
C26	−0.84652 (4)	−0.51302 (3)	0.67841 (2)	0.01196 (8)
H26	−0.9083 (10)	−0.5289 (6)	0.6842 (6)	0.016 (3)*
O26	−0.81496 (4)	−0.48037 (3)	0.72691 (2)	0.01742 (8)
C76	−0.87822 (6)	−0.47784 (4)	0.77250 (3)	0.02426 (14)
H761	−0.8998 (15)	−0.5235 (9)	0.7873 (8)	0.043 (5)*
H762	−0.9290 (14)	−0.4521 (8)	0.7631 (8)	0.038 (4)*
H763	−0.8458 (13)	−0.4553 (8)	0.8034 (8)	0.041 (5)*
C36	−0.78432 (4)	−0.56850 (3)	0.66878 (2)	0.01083 (8)
H36	−0.7201 (9)	−0.5527 (6)	0.6691 (5)	0.010 (2)*
O36	−0.79945 (3)	−0.60966 (2)	0.71537 (2)	0.01457 (7)
C86	−0.71859 (5)	−0.63729 (3)	0.73850 (3)	0.01681 (10)
H861	−0.6866 (18)	−0.6654 (11)	0.7138 (11)	0.065 (7)*
H862	−0.7351 (13)	−0.6582 (8)	0.7740 (8)	0.037 (4)*
H863	−0.6721 (16)	−0.6059 (9)	0.7464 (9)	0.050 (5)*
C46	−0.80213 (4)	−0.60080 (2)	0.61190 (2)	0.01011 (7)
H46	−0.8605 (12)	−0.6243 (7)	0.6150 (7)	0.028 (4)*
C56	−0.81039 (4)	−0.55321 (3)	0.56357 (2)	0.01056 (7)
H56	−0.7531 (9)	−0.5341 (6)	0.5593 (5)	0.013 (3)*
O56	−0.87722 (3)	−0.50684 (2)	0.57810 (2)	0.01200 (7)
O46	−0.72508 (3)	−0.64083 (2)	0.603807 (19)	0.01119 (6)
C66	−0.83821 (4)	−0.58112 (3)	0.50628 (3)	0.01316 (8)
H661	−0.8552 (10)	−0.5478 (6)	0.4811 (6)	0.019 (3)*
H662	−0.7875 (10)	−0.6030 (6)	0.4907 (6)	0.015 (3)*
O66	−0.90922 (4)	−0.62571 (2)	0.50979 (2)	0.01622 (8)
C96	−0.99838 (6)	−0.60056 (5)	0.50908 (6)	0.0316 (2)
H961	−1.0094 (16)	−0.5717 (10)	0.5376 (9)	0.048 (5)*
H962	−1.0446 (19)	−0.6378 (11)	0.5139 (11)	0.075 (8)*
H963	−1.013 (2)	−0.5858 (13)	0.4732 (12)	0.089 (9)*
W61	0.53535 (7)	0.83292 (4)	0.17021 (3)	0.03435 (16)
H61A	0.5100 (17)	0.8531 (10)	0.1992 (10)	0.060 (6)*
H61B	0.5541 (13)	0.8603 (8)	0.1427 (8)	0.039 (4)*
W35	0.47228 (6)	0.26040 (4)	0.17323 (4)	0.02789 (14)	0.90
H351	0.4212 (14)	0.2689 (8)	0.1763 (8)	0.030 (4)*	0.90
H352	0.4827 (13)	0.2347 (8)	0.1935 (8)	0.029 (4)*	0.90
W32	0.53747 (5)	0.70912 (4)	0.14374 (4)	0.03177 (14)
H321	0.5920 (15)	0.6960 (9)	0.1467 (8)	0.046 (5)*
H322	0.5359 (15)	0.7449 (10)	0.1514 (8)	0.045 (5)*
W36	0.47225 (5)	0.66594 (4)	0.24807 (4)	0.03036 (13)
H361	0.4231 (14)	0.6460 (8)	0.2354 (8)	0.037 (4)*
H362	0.4751 (18)	0.6635 (11)	0.2135 (11)	0.063 (7)*
W33	0.53370 (5)	0.36959 (4)	0.22505 (4)	0.03200 (15)
H331	0.5905 (17)	0.3769 (10)	0.2178 (10)	0.057 (6)*
H332	0.5232 (18)	0.3351 (11)	0.2026 (10)	0.062 (6)*
W1	0.4890 (14)	0.3192 (14)	0.0657 (9)	0.163 (10)	0.13
W2	0.4659 (10)	0.2952 (10)	0.1468 (7)	0.076 (4)	0.10
C6A	−0.47356 (8)	−0.51023 (5)	0.73946 (5)	0.01439 (16)	0.55
C5A	−0.40766 (14)	−0.50937 (9)	0.79055 (9)	0.0188 (3)	0.55
H51A	−0.400 (2)	−0.5539 (13)	0.8020 (12)	0.020 (6)*	0.55
H52A	−0.336 (3)	−0.4950 (19)	0.7773 (18)	0.043 (11)*	0.55
C4A	−0.44250 (12)	−0.46758 (9)	0.83913 (8)	0.0246 (3)	0.55
H42A	−0.433 (2)	−0.4233 (13)	0.8338 (13)	0.029 (7)*	0.55
C3A	−0.54184 (12)	−0.48334 (10)	0.85219 (6)	0.0259 (3)	0.55
H31A	−0.5481 (18)	−0.5237 (12)	0.8766 (11)	0.016 (5)*	0.55
H32A	−0.569 (2)	−0.4547 (12)	0.8793 (12)	0.022 (6)*	0.55
C2A	−0.59880 (17)	−0.48160 (16)	0.79839 (13)	0.0214 (4)	0.55
H21A	−0.664 (3)	−0.4942 (2)	0.8054 (19)	0.041 (12)*	0.55
H22A	−0.596 (2)	−0.4414 (13)	0.7807 (13)	0.021 (6)*	0.55
O1A	−0.56448 (7)	−0.52396 (5)	0.75695 (5)	0.01846 (15)	0.55
O7A	−0.46950 (7)	−0.45058 (4)	0.71428 (4)	0.01732 (15)	0.55
C8A	−0.52603 (11)	−0.44381 (7)	0.66374 (9)	0.0224 (2)	0.55
H81A	−0.578 (3)	−0.4569 (17)	0.67620 (17)	0.041 (9)*	0.55
H82A	−0.511 (3)	−0.4023 (16)	0.6453 (16)	0.049 (10)*	0.55
C9A	−0.50026 (13)	−0.48944 (10)	0.61857 (7)	0.0260 (3)	0.55
H91A	−0.438 (2)	−0.4797 (14)	0.6043 (14)	0.033 (7)*	0.55
H92A	−0.550 (3)	−0.4788 (17)	0.5864 (16)	0.051 (10)*	0.55
C10A	−0.50430 (10)	−0.55491 (8)	0.64130 (8)	0.0234 (3)	0.55
H101A	−0.485 (2)	−0.5884 (15)	0.6194 (14)	0.041 (8)*	0.55
H102A	−0.569 (3)	−0.5669 (19)	0.6563 (19)	0.059 (11)*	0.55
C11A	−0.44760 (10)	−0.55981 (6)	0.69611 (6)	0.0192 (2)	0.55
H111A	−0.458 (2)	−0.5964 (14)	0.7122 (13)	0.030 (7)*	0.55
H112A	−0.3954 (18)	−0.5521 (11)	0.6815 (11)	0.015 (5)*	0.55
C6B	−0.52404 (8)	−0.48725 (5)	0.74396 (5)	0.01035 (16)	0.45
O1B	−0.43126 (7)	−0.46849 (5)	0.75080 (5)	0.01279 (15)	0.45
C2B	−0.38133 (17)	−0.50143 (15)	0.79301 (10)	0.0236 (4)	0.45
H21B	−0.385 (2)	−0.5539 (13)	0.7748 (13)	0.010 (5)*	0.45
H22B	−0.319 (3)	−0.4810 (2)	0.7929 (2)	0.034 (11)*	0.45
C3B	−0.42556 (16)	−0.49633 (2)	0.85149 (9)	0.0387 (7)	0.45
H31B	−0.414 (2)	−0.4673 (13)	0.8721 (13)	0.011 (5)*	0.45
H32B	−0.396 (3)	−0.5234 (19)	0.8782 (18)	0.035 (9)*	0.45
C4B	−0.52480 (15)	−0.51820 (14)	0.84905 (9)	0.0314 (4)	0.45
H41B	−0.401 (7)	−0.486 (4)	0.856 (4)	0.13 (4)*	0.45
H42B	−0.520 (3)	−0.5634 (17)	0.8402 (16)	0.031 (8)*	0.45
C5B	−0.57510 (18)	−0.48408 (2)	0.80087 (18)	0.0212 (5)	0.45
H51B	−0.641 (3)	−0.5024 (19)	0.7957 (17)	0.017 (8)*	0.45
H52B	−0.585 (2)	−0.4395 (15)	0.8067 (15)	0.019 (7)*	0.45
C11B	−0.56431 (11)	−0.44409 (8)	0.69970 (8)	0.0197 (3)	0.45
H111B	−0.555 (2)	−0.4061 (15)	0.7151 (14)	0.022 (7)*	0.45
H112B	−0.625 (3)	−0.4545 (17)	0.6908 (16)	0.028 (8)*	0.45
C10B	−0.51905 (14)	−0.45337 (17)	0.64067 (11)	0.0346 (6)	0.45
H101B	−0.440 (4)	−0.4516 (3)	0.6388 (3)	0.073 (17)*	0.45
C9B	−0.52137 (15)	−0.51978 (19)	0.62455 (10)	0.0354 (6)	0.45
H91B	−0.581 (2)	−0.5358 (15)	0.6230 (15)	0.023 (7)*	0.45
H92B	−0.494 (3)	−0.532 (2)	0.5975 (19)	0.046 (11)*	0.45
C8B	−0.48230 (14)	−0.55986 (11)	0.67212 (11)	0.0286 (4)	0.45
O7B	−0.52852 (9)	−0.54968 (5)	0.72584 (6)	0.0198 (2)	0.45
H81B	−0.4881	−0.6039	0.6613	?
H101B	−0.5519	−0.4287	0.6117	?

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C11	0.00983 (17)	0.01026 (18)	0.01171 (17)	−0.00040 (15)	−0.00110 (15)	−0.00124 (14)
C21	0.00982 (18)	0.00960 (18)	0.0153 (2)	−0.00098 (15)	0.00079 (16)	0.00027 (15)
O21	0.01075 (16)	0.01904 (19)	0.01871 (19)	−0.00190 (15)	0.00310 (14)	0.00606 (15)
C71	0.0109 (2)	0.0208 (3)	0.0307 (3)	−0.0015 (2)	0.0047 (2)	0.0063 (2)
C31	0.01024 (18)	0.01027 (18)	0.01244 (18)	0.00056 (15)	0.00107 (15)	0.00190 (15)
O31	0.01616 (19)	0.01665 (19)	0.0246 (2)	0.00576 (16)	0.00331 (17)	0.01003 (17)
C81	0.0225 (3)	0.0487 (5)	0.0229 (3)	0.0128 (3)	0.0063 (3)	0.0226 (4)
C41	0.00956 (17)	0.00997 (18)	0.01024 (17)	−0.00042 (14)	0.00015 (14)	−0.00052 (14)
C51	0.01095 (18)	0.01243 (19)	0.00987 (17)	0.00011 (15)	−0.00024 (14)	0.00070 (15)
O51	0.01076 (15)	0.01636 (17)	0.00989 (14)	0.00007 (13)	−0.00145 (12)	−0.00101 (12)
O41	0.00793 (13)	0.01133 (15)	0.01154 (14)	−0.00014 (12)	0.00120 (11)	−0.00247 (12)
C61	0.0159 (2)	0.0203 (2)	0.01054 (18)	0.0014 (2)	0.00068 (17)	0.00368 (17)
O61	0.0203 (2)	0.0267 (2)	0.0178 (2)	0.00229 (19)	−0.00206 (17)	0.00967 (18)
C91	0.0294 (4)	0.0215 (3)	0.0326 (4)	0.0044 (3)	0.0025 (3)	0.0098 (3)
C12	0.01005 (17)	0.00904 (17)	0.00996 (17)	0.00036 (14)	0.00193 (14)	−0.00044 (13)
C22	0.01034 (17)	0.00851 (17)	0.01137 (17)	0.00074 (14)	0.00124 (14)	0.00052 (14)
O22	0.01859 (18)	0.00845 (14)	0.01201 (15)	−0.00065 (13)	0.00071 (14)	0.00150 (12)
C72	0.0254 (3)	0.00923 (19)	0.0180 (2)	0.0000 (2)	−0.0013 (2)	0.00120 (17)
C32	0.00989 (17)	0.00900 (17)	0.01014 (16)	0.00056 (14)	0.00001 (14)	0.00055 (14)
O32	0.01399 (17)	0.01556 (17)	0.01391 (16)	0.00088 (14)	−0.00426 (14)	0.00056 (14)
C82	0.0309 (3)	0.0185 (2)	0.0120 (2)	−0.0042 (2)	−0.0045 (2)	0.00336 (19)
C42	0.00983 (17)	0.00865 (17)	0.01074 (17)	0.00027 (14)	0.00173 (14)	−0.00062 (14)
C52	0.01188 (18)	0.00918 (17)	0.00989 (17)	−0.00044 (15)	0.00130 (14)	0.00018 (14)
O52	0.01350 (16)	0.00959 (14)	0.00934 (14)	−0.00118 (12)	0.00270 (12)	−0.00070 (11)
O42	0.00921 (14)	0.00834 (14)	0.01357 (15)	−0.00039 (11)	0.00144 (12)	−0.00150 (12)
C62	0.0172 (2)	0.0131 (2)	0.01053 (18)	−0.00268 (18)	0.00155 (16)	0.00159 (15)
O62	0.0228 (2)	0.0258 (2)	0.01257 (17)	−0.0035 (2)	−0.00185 (16)	0.00667 (17)
C92	0.0434 (5)	0.0373 (4)	0.0149 (3)	−0.0117 (4)	−0.0024 (3)	0.0108 (3)
C13	0.00897 (17)	0.00954 (17)	0.01272 (18)	0.00001 (14)	0.00089 (14)	0.00041 (14)
C23	0.01022 (18)	0.01135 (18)	0.01207 (18)	0.00057 (15)	−0.00123 (15)	−0.00001 (15)
O23	0.01730 (19)	0.01910 (19)	0.01259 (16)	0.00349 (16)	−0.00160 (14)	0.00511 (14)
C73	0.0328 (4)	0.0333 (4)	0.0311 (4)	−0.0073 (3)	−0.0201 (3)	0.0150 (3)
C33	0.00998 (17)	0.01016 (18)	0.00977 (17)	0.00014 (15)	−0.00110 (14)	−0.00122 (14)
O33	0.01459 (17)	0.01846 (19)	0.01469 (17)	0.00208 (15)	−0.00380 (14)	−0.00813 (15)
C83	0.0179 (2)	0.0149 (2)	0.0131 (2)	−0.00057 (19)	0.00234 (18)	−0.00384 (17)
C43	0.00887 (17)	0.00849 (17)	0.01171 (17)	0.00006 (14)	0.00086 (14)	−0.00020 (14)
C53	0.01155 (18)	0.00991 (17)	0.01047 (17)	0.00012 (15)	0.00249 (15)	0.00008 (14)
O53	0.01142 (15)	0.01011 (15)	0.01396 (16)	0.00127 (13)	0.00432 (13)	0.00117 (12)
O43	0.00993 (14)	0.00943 (14)	0.01255 (15)	0.00147 (12)	0.00209 (12)	0.00232 (12)
C63	0.0186 (2)	0.0145 (2)	0.01224 (19)	0.00151 (19)	0.00574 (18)	0.00199 (16)
O63	0.01497 (19)	0.01689 (19)	0.0265 (2)	0.00183 (16)	0.00813 (17)	0.00833 (17)
C93	0.0170 (3)	0.0290 (4)	0.0572 (6)	0.0051 (3)	0.0105 (4)	0.0168 (4)
C14	0.01041 (18)	0.01016 (18)	0.01080 (17)	−0.00028 (15)	0.00101 (14)	0.00122 (14)
C24	0.01119 (19)	0.00914 (17)	0.01309 (18)	−0.00111 (15)	−0.00019 (15)	0.00071 (14)
O24	0.01085 (16)	0.01644 (18)	0.01690 (17)	−0.00297 (14)	−0.00141 (14)	−0.00381 (14)
C74	0.0112 (2)	0.0201 (3)	0.0274 (3)	−0.00245 (19)	−0.0013 (2)	−0.0054 (2)
C34	0.01054 (18)	0.00989 (18)	0.01139 (18)	0.00011 (14)	−0.00034 (15)	−0.00146 (14)
O34	0.01627 (19)	0.01531 (18)	0.0255 (2)	0.00407 (16)	−0.00170 (18)	−0.00924 (17)
C84	0.0219 (3)	0.0512 (6)	0.0278 (4)	0.0111 (4)	−0.0072 (3)	−0.0276 (4)
C44	0.01030 (18)	0.01083 (18)	0.00977 (17)	0.00006 (15)	0.00000 (14)	0.00082 (14)
C54	0.01156 (19)	0.01342 (19)	0.00949 (17)	0.00052 (16)	−0.00046 (14)	−0.00132 (15)
O54	0.01137 (15)	0.01745 (18)	0.00937 (14)	0.00011 (14)	0.00070 (12)	0.00045 (13)
O44	0.00898 (14)	0.01219 (15)	0.01100 (14)	−0.00020 (12)	−0.00082 (12)	0.00276 (12)
C64	0.0154 (2)	0.0215 (3)	0.01098 (19)	0.0022 (2)	−0.00172 (17)	−0.00398 (18)
O64	0.0241 (3)	0.0229 (3)	0.0156 (2)	0.0058 (3)	−0.0028 (2)	−0.0090 (2)
C94	0.0294 (4)	0.0306 (4)	0.0136 (2)	−0.0009 (3)	0.0012 (2)	−0.0097 (3)
O642	0.031 (5)	0.052 (8)	0.040 (7)	−0.019 (5)	0.013 (5)	−0.038 (6)
C942	0.100 (19)	0.047 (10)	0.054 (11)	−0.023 (11)	0.006 (12)	−0.041 (9)
C15	0.01067 (18)	0.00917 (17)	0.00974 (17)	0.00037 (15)	−0.00120 (14)	0.00021 (14)
C25	0.01188 (18)	0.00959 (17)	0.01106 (17)	0.00046 (15)	−0.00018 (15)	−0.00047 (14)
O25	0.0221 (2)	0.00990 (15)	0.01122 (15)	−0.00200 (15)	0.00005 (14)	−0.00169 (12)
C75	0.0295 (3)	0.0102 (2)	0.0186 (2)	0.0000 (2)	0.0031 (2)	−0.00224 (18)
C35	0.01027 (18)	0.01060 (18)	0.01037 (17)	0.00001 (15)	0.00027 (14)	0.00038 (14)
O35	0.01347 (17)	0.01777 (18)	0.01295 (16)	0.00036 (15)	0.00352 (13)	0.00042 (14)
C85	0.0247 (3)	0.0189 (2)	0.0116 (2)	−0.0033 (2)	0.00206 (19)	−0.00168 (18)
C45	0.01083 (18)	0.00934 (17)	0.01176 (18)	−0.00007 (15)	−0.00151 (15)	0.00131 (14)
C55	0.01255 (19)	0.00976 (18)	0.01028 (17)	−0.00037 (15)	−0.00204 (15)	0.00013 (14)
O45	0.01020 (15)	0.00941 (14)	0.01542 (16)	−0.00050 (12)	−0.00118 (13)	0.00248 (12)
O55	0.01342 (16)	0.00967 (14)	0.00945 (14)	−0.00121 (12)	−0.00262 (12)	0.00087 (11)
C65	0.0168 (2)	0.0129 (2)	0.01164 (18)	−0.00275 (18)	−0.00254 (17)	−0.00032 (15)
O65	0.0207 (2)	0.0231 (2)	0.01150 (16)	−0.00291 (18)	−0.00139 (15)	−0.00491 (15)
C95	0.0304 (4)	0.0291 (3)	0.0144 (2)	−0.0038 (3)	−0.0048 (2)	−0.0061 (2)
C16	0.01030 (18)	0.01013 (18)	0.01370 (19)	0.00003 (15)	0.00017 (15)	−0.00036 (15)
C26	0.01259 (19)	0.01124 (19)	0.01206 (18)	−0.00065 (16)	0.00176 (15)	−0.00077 (15)
O26	0.0205 (2)	0.01823 (19)	0.01357 (17)	−0.00241 (17)	0.00282 (15)	−0.00520 (14)
C76	0.0264 (3)	0.0311 (4)	0.0152 (2)	0.0042 (3)	0.0048 (2)	−0.0049 (2)
C36	0.01173 (18)	0.01060 (18)	0.01016 (17)	−0.00052 (15)	0.00066 (15)	0.00098 (14)
O36	0.01408 (17)	0.01620 (17)	0.01344 (16)	0.00004 (14)	0.00113 (14)	0.00587 (14)
C86	0.0176 (2)	0.0188 (2)	0.0141 (2)	0.0002 (2)	−0.00302 (18)	0.00440 (18)
C46	0.00979 (18)	0.00946 (17)	0.01108 (17)	0.00063 (14)	−0.00008 (14)	0.00032 (14)
C56	0.01021 (18)	0.01001 (17)	0.01146 (17)	0.00047 (15)	−0.00098 (14)	0.00076 (14)
O56	0.01108 (15)	0.01046 (15)	0.01445 (16)	0.00150 (13)	−0.00236 (13)	−0.00132 (12)
O46	0.01023 (15)	0.01015 (14)	0.01321 (15)	0.00145 (12)	−0.00194 (12)	−0.00248 (12)
C66	0.0140 (2)	0.0140 (2)	0.01149 (18)	0.00024 (17)	−0.00187 (16)	0.00000 (15)
O66	0.01391 (17)	0.01434 (17)	0.02042 (19)	−0.00065 (15)	−0.00295 (15)	−0.00376 (15)
C96	0.0130 (3)	0.0294 (4)	0.0523 (6)	0.0012 (3)	0.0021 (3)	−0.0148 (4)
W61	0.0453 (4)	0.0376 (4)	0.0202 (2)	−0.0050 (3)	0.0038 (3)	−0.0038 (3)
W35	0.0200 (3)	0.0335 (4)	0.0302 (3)	0.0090 (3)	0.0013 (2)	0.0004 (3)
W32	0.0175 (2)	0.0384 (4)	0.0394 (4)	0.0061 (2)	0.0009 (2)	−0.0033 (3)
W36	0.0218 (3)	0.0340 (3)	0.0353 (3)	−0.0058 (2)	−0.0045 (2)	0.0006 (3)
W33	0.0222 (3)	0.0342 (3)	0.0396 (4)	−0.0050 (2)	0.0121 (3)	0.0018 (3)
W1	0.085 (12)	0.29 (3)	0.111 (14)	0.027 (17)	−0.025 (11)	0.064 (18)
W2	0.047 (6)	0.120 (14)	0.060 (7)	0.005 (8)	0.013 (6)	−0.004 (9)
C6A	0.0115 (4)	0.0123 (4)	0.0194 (4)	−0.0004 (3)	−0.0033 (3)	0.0010 (3)
C5A	0.0152 (7)	0.0217 (6)	0.0197 (6)	−0.0016 (6)	−0.0006 (6)	0.0023 (4)
C4A	0.0223 (6)	0.0294 (7)	0.0222 (6)	−0.0003 (5)	0.0000 (5)	−0.0037 (5)
C3A	0.0232 (6)	0.0374 (8)	0.0172 (5)	−0.0029 (6)	−0.0027 (4)	0.0011 (5)
C2A	0.0180 (10)	0.0279 (8)	0.0182 (6)	−0.0047 (10)	−0.0047 (9)	−0.0013 (5)
O1A	0.0129 (3)	0.0186 (4)	0.0238 (4)	0.0023 (3)	−0.0051 (3)	−0.0022 (3)
O7A	0.0175 (4)	0.0136 (3)	0.0208 (4)	0.0019 (3)	0.0016 (3)	0.0020 (3)
C8A	0.0205 (6)	0.0196 (5)	0.0273 (7)	−0.0037 (4)	0.0054 (5)	0.0031 (5)
C9A	0.0216 (6)	0.0368 (8)	0.0195 (5)	−0.0017 (6)	0.0043 (5)	−0.0016 (5)
C10A	0.0156 (5)	0.0274 (6)	0.0273 (7)	0.0029 (5)	−0.0043 (5)	−0.0135 (5)
C11A	0.0180 (5)	0.0160 (4)	0.0236 (5)	−0.0034 (4)	−0.0058 (5)	−0.0024 (4)
C6B	0.0073 (4)	0.0085 (4)	0.0153 (4)	−0.0006 (3)	−0.0002 (3)	−0.0011 (3)
O1B	0.0077 (3)	0.0151 (4)	0.0156 (4)	0.0014 (3)	0.0029 (3)	0.0031 (3)
C2B	0.0120 (8)	0.0421 (13)	0.0167 (6)	−0.0031 (8)	0.0016 (7)	0.0108 (7)
C3B	0.0183 (7)	0.081 (2)	0.0162 (7)	−0.0079 (10)	0.0001 (5)	0.0111 (10)
C4B	0.0227 (7)	0.0514 (14)	0.0202 (7)	−0.0038 (9)	−0.0056 (6)	0.0108 (8)
C5B	0.0125 (10)	0.0290 (11)	0.0221 (8)	−0.0002 (10)	−0.0043 (9)	−0.0058 (7)
C11B	0.0116 (5)	0.0230 (6)	0.0245 (6)	−0.0020 (5)	0.0047 (5)	0.0063 (5)
C10B	0.0148 (7)	0.0715 (18)	0.0174 (7)	−0.0017 (8)	0.0032 (6)	0.0119 (10)
C9B	0.0183 (7)	0.0660 (19)	0.0219 (8)	0.0054 (10)	−0.0030 (6)	−0.0154 (10)
C8B	0.0179 (7)	0.0330 (9)	0.0349 (10)	0.0015 (6)	−0.0073 (8)	−0.0212 (8)
O7B	0.0166 (4)	0.0102 (4)	0.0327 (6)	0.0026 (3)	−0.0089 (4)	−0.0074 (4)

Geometric parameters (Å, º)

C11—O46	1.4124 (10)	C85—H851	0.979 (15)
C11—O51	1.4185 (15)	C85—H852	0.954 (16)
C11—C21	1.5336 (10)	C85—H853	0.96 (2)
C11—H11	0.972 (15)	C45—O45	1.4390 (9)
C21—O21	1.4123 (16)	C45—C55	1.5406 (16)
C21—C31	1.5263 (11)	C45—H45	0.934 (14)
C21—H21	0.948 (12)	C55—O55	1.4368 (9)
O21—C71	1.4277 (11)	C55—C65	1.5155 (14)
C71—H711	0.955 (17)	C55—H55	1.030 (14)
C71—H712	1.014 (17)	O45—C16	1.4087 (10)
C71—H713	0.969 (17)	C65—O65	1.4153 (14)
C31—O31	1.4211 (9)	C65—H651	0.959 (13)
C31—C41	1.5258 (15)	C65—H652	0.993 (14)
C31—H31	0.986 (14)	O65—C95	1.4193 (15)
O31—C81	1.431 (2)	C95—H951	1.008 (18)
C81—H811	0.956 (18)	C95—H952	1.015 (19)
C81—H812	0.96 (2)	C95—H953	0.942 (19)
C81—H813	1.013 (19)	C16—O56	1.4240 (13)
C41—O41	1.4328 (9)	C16—C26	1.5336 (15)
C41—C51	1.5381 (10)	C16—H16	1.014 (15)
C41—H41	0.962 (16)	C26—O26	1.4160 (14)
C51—O51	1.4356 (10)	C26—C36	1.5234 (10)
C51—C61	1.5172 (18)	C26—H26	0.977 (14)
C51—H51	1.005 (13)	O26—C76	1.4153 (14)
O41—C12	1.4050 (9)	C76—H761	1.095 (19)
C61—O61	1.4291 (10)	C76—H762	0.955 (19)
C61—H611	0.914 (17)	C76—H763	0.993 (19)
C61—H612	0.980 (13)	C36—O36	1.4269 (13)
O61—C91	1.4271 (13)	C36—C46	1.5282 (17)
C91—H911	0.933 (19)	C36—H36	0.999 (13)
C91—H912	1.00 (2)	O36—C86	1.4325 (10)
C91—H913	1.045 (19)	C86—H861	0.96 (3)
C12—O52	1.4238 (12)	C86—H862	0.978 (18)
C12—C22	1.5348 (13)	C86—H863	0.98 (2)
C12—H12	0.952 (12)	C46—O46	1.4345 (9)
C22—O22	1.4117 (12)	C46—C56	1.5360 (13)
C22—C32	1.5241 (10)	C46—H46	0.997 (17)
C22—H22	0.964 (15)	C56—O56	1.4421 (9)
O22—C72	1.4243 (10)	C56—C66	1.5281 (17)
C72—H721	0.984 (18)	C56—H56	0.940 (13)
C72—H722	0.939 (16)	C66—O66	1.4205 (10)
C72—H723	0.95 (2)	C66—H661	0.964 (14)
C32—O32	1.4215 (12)	C66—H662	0.954 (14)
C32—C42	1.5243 (12)	O66—C96	1.4140 (12)
C32—H32	0.986 (14)	C96—H961	0.93 (2)
O32—C82	1.4301 (18)	C96—H962	1.06 (3)
C82—H821	0.958 (15)	C96—H963	0.93 (3)
C82—H822	0.930 (17)	W61—H61A	0.89 (2)
C82—H823	0.91 (2)	W61—H61B	0.917 (19)
C42—O42	1.4362 (9)	W35—W2	0.98 (2)
C42—C52	1.5379 (15)	W32—H321	0.85 (2)
C42—H42	1.014 (13)	W32—H322	0.79 (2)
C52—O52	1.4348 (9)	W36—H361	0.890 (19)
C52—C62	1.5168 (14)	W36—H362	0.81 (2)
C52—H52	0.982 (14)	C6A—O7A	1.4205 (16)
O42—C13	1.4085 (9)	C6A—O1A	1.4236 (17)
C62—O62	1.4147 (13)	C6A—C11A	1.526 (2)
C62—H621	0.972 (13)	C6A—C5A	1.538 (3)
C62—H622	0.938 (14)	C5A—C4A	1.541 (3)
O62—C92	1.4158 (16)	C5A—H51A	1.01 (3)
C92—H921	1.008 (19)	C5A—H52A	1.14 (5)
C92—H922	1.05 (2)	C5A—H21B	1.08 (3)
C92—H923	0.94 (2)	C5A—H22B	1.44 (5)
C13—O53	1.4161 (13)	C5A—H41B	1.63 (10)
C13—C23	1.5300 (15)	C4A—C3A	1.524 (3)
C13—H13	1.015 (12)	C4A—H42A	0.98 (3)
C23—O23	1.4150 (14)	C4A—H31B	0.87 (3)
C23—C33	1.5215 (9)	C4A—H41B	0.83 (10)
C23—H23	0.971 (13)	C3A—C2A	1.512 (4)
O23—C73	1.4054 (12)	C3A—H31A	1.05 (3)
C73—H731	0.96 (2)	C3A—H32A	0.98 (3)
C73—H732	0.930 (19)	C3A—H52B	1.56 (3)
C73—H733	1.03 (2)	C2A—O1A	1.427 (3)
C33—O33	1.4250 (13)	C2A—H21A	1.01 (4)
C33—C43	1.5295 (16)	C2A—H22A	0.96 (3)
C33—H33	0.960 (12)	C2A—H51B	0.77 (4)
O33—C83	1.4302 (10)	C2A—H52B	0.95 (3)
C83—H831	0.958 (19)	O7A—C8A	1.453 (2)
C83—H832	0.96 (2)	C8A—C9A	1.496 (3)
C83—H833	0.925 (18)	C8A—H81A	0.86 (4)
C43—O43	1.4313 (9)	C8A—H82A	1.02 (4)
C43—C53	1.5387 (14)	C8A—H111B	1.51 (3)
C43—H43	0.941 (15)	C8A—H101B	1.40 (6)
C53—O53	1.4404 (9)	C9A—C10A	1.515 (3)
C53—C63	1.5246 (16)	C9A—H91A	1.00 (3)
C53—H53	0.976 (14)	C9A—H92A	1.07 (4)
O43—C14	1.4123 (10)	C9A—H101B	1.30 (6)
C63—O63	1.4239 (11)	C9A—H91B	1.56 (4)
C63—H631	0.949 (14)	C9A—H92B	1.06 (5)
C63—H632	0.956 (14)	C10A—C11A	1.533 (3)
O63—C93	1.4185 (12)	C10A—H101A	0.93 (3)
C93—H931	0.97 (2)	C10A—H102A	1.05 (5)
C93—H932	0.874 (15)	C10A—H91B	1.28 (4)
C93—H933	0.98 (2)	C10A—H92B	1.15 (5)
C14—O54	1.4132 (14)	C11A—H111A	0.89 (3)
C14—C24	1.5304 (10)	C11A—H112A	0.85 (3)
C14—H14	0.955 (14)	C6B—O7B	1.4175 (17)
C24—O24	1.4171 (15)	C6B—O1B	1.4263 (17)
C24—C34	1.5272 (11)	C6B—C11B	1.515 (2)
C24—H24	0.959 (12)	C6B—C5B	1.531 (4)
O24—C74	1.4300 (11)	O1B—C2B	1.422 (3)
C74—H741	0.943 (16)	C2B—C3B	1.520 (4)
C74—H742	0.948 (18)	C2B—H51A	1.19 (3)
C74—H743	0.947 (16)	C2B—H52A	0.78 (5)
C34—O34	1.4232 (9)	C2B—H21B	1.21 (3)
C34—C44	1.5327 (14)	C2B—H22B	1.01 (5)
C34—H34	0.994 (14)	C2B—H41B	1.55 (10)
O34—C84	1.424 (2)	C3B—C4B	1.529 (4)
C84—H841	0.93 (2)	C3B—H31B	0.81 (3)
C84—H842	1.061 (19)	C3B—H32B	0.96 (4)
C84—H843	1.004 (18)	C3B—H41B	0.43 (10)
C44—O44	1.4365 (10)	C4B—C5B	1.537 (5)
C44—C54	1.5377 (10)	C4B—H31A	0.74 (3)
C44—H44	0.991 (14)	C4B—H42B	1.00 (4)
C54—O54	1.4370 (10)	C5B—H21A	1.33 (4)
C54—C64	1.5120 (17)	C5B—H22A	1.08 (3)
C54—H54	0.968 (14)	C5B—H51B	1.05 (4)
O44—C15	1.4056 (9)	C5B—H52B	0.99 (3)
C64—O642	1.339 (12)	C11B—C10B	1.548 (4)
C64—O64	1.4289 (12)	C11B—H81A	0.65 (4)
C64—H641	0.903 (13)	C11B—H111B	0.91 (3)
C64—H642	0.983 (17)	C11B—H112B	0.94 (4)
O64—C94	1.4162 (19)	C10B—C9B	1.486 (5)
C94—H941	0.978 (18)	C10B—H81A	1.20 (4)
C94—H942	0.998 (17)	C10B—H82A	1.12 (4)
C94—H943	0.96 (2)	C10B—H91A	1.57 (3)
O642—C942	1.34 (3)	C10B—H92A	1.46 (4)
C15—O55	1.4213 (11)	C10B—H101B	1.16 (6)
C15—C25	1.5353 (14)	C9B—C8B	1.524 (5)
C15—H15	0.928 (13)	C9B—H91A	1.58 (3)
C25—O25	1.4125 (12)	C9B—H92A	1.33 (4)
C25—C35	1.5253 (10)	C9B—H101A	1.58 (3)
C25—H25	0.946 (15)	C9B—H102A	1.44 (4)
O25—C75	1.4223 (10)	C9B—H91B	0.95 (4)
C75—H751	0.994 (19)	C9B—H92B	0.80 (5)
C75—H752	0.947 (15)	C8B—O7B	1.447 (3)
C75—H753	0.978 (17)	C8B—H101A	1.38 (3)
C35—O35	1.4238 (12)	C8B—H102A	1.33 (5)
C35—C45	1.5257 (12)	C8B—H111A	1.28 (3)
C35—H35	0.988 (13)	C8B—H112A	1.30 (3)
O35—C85	1.4308 (17)	O7B—H111A	1.48 (3)
O46—C11—O51	111.52 (7)	C36—C26—H26	107.3 (8)
O46—C11—C21	109.32 (8)	C16—C26—H26	105.9 (8)
O51—C11—C21	107.77 (6)	C76—O26—C26	114.37 (8)
O46—C11—H11	112.8 (8)	O26—C76—H761	113.2 (11)
O51—C11—H11	106.1 (8)	O26—C76—H762	111.0 (11)
C21—C11—H11	109.2 (8)	H761—C76—H762	112.1 (16)
O21—C21—C31	106.86 (6)	O26—C76—H763	104.9 (11)
O21—C21—C11	113.47 (6)	H761—C76—H763	110.5 (15)
C31—C21—C11	110.36 (5)	H762—C76—H763	104.7 (15)
O21—C21—H21	108.8 (8)	O36—C36—C26	106.59 (6)
C31—C21—H21	110.2 (8)	O36—C36—C46	110.87 (8)
C11—C21—H21	107.1 (8)	C26—C36—C46	112.83 (5)
C21—O21—C71	113.62 (7)	O36—C36—H36	110.7 (7)
O21—C71—H711	105.2 (11)	C26—C36—H36	107.0 (7)
O21—C71—H712	110.6 (10)	C46—C36—H36	108.8 (7)
H711—C71—H712	113.0 (13)	C36—O36—C86	114.97 (6)
O21—C71—H713	110.1 (11)	O36—C86—H861	116.0 (15)
H711—C71—H713	112.0 (15)	O36—C86—H862	108.1 (11)
H712—C71—H713	106.1 (14)	H861—C86—H862	110.0 (17)
O31—C31—C41	108.17 (6)	O36—C86—H863	110.9 (12)
O31—C31—C21	110.41 (5)	H861—C86—H863	102.4 (19)
C41—C31—C21	112.56 (6)	H862—C86—H863	109.3 (16)
O31—C31—H31	114.5 (8)	O46—C46—C36	104.92 (5)
C41—C31—H31	106.1 (8)	O46—C46—C56	111.66 (6)
C21—C31—H31	105.1 (9)	C36—C46—C56	110.53 (8)
C31—O31—C81	112.69 (7)	O46—C46—H46	112.1 (9)
O31—C81—H811	111.2 (10)	C36—C46—H46	108.4 (9)
O31—C81—H812	103.9 (12)	C56—C46—H46	109.1 (9)
H811—C81—H812	104.0 (16)	O56—C56—C66	107.57 (5)
O31—C81—H813	109.7 (10)	O56—C56—C46	110.22 (6)
H811—C81—H813	110.9 (14)	C66—C56—C46	113.87 (8)
H812—C81—H813	116.9 (17)	O56—C56—H56	108.9 (8)
O41—C41—C31	106.02 (7)	C66—C56—H56	108.6 (8)
O41—C41—C51	109.49 (5)	C46—C56—H56	107.6 (8)
C31—C41—C51	111.41 (6)	C16—O56—C56	113.28 (5)
O41—C41—H41	109.0 (10)	C11—O46—C46	118.95 (5)
C31—C41—H41	109.4 (9)	O66—C66—C56	114.36 (6)
C51—C41—H41	111.4 (9)	O66—C66—H661	110.7 (9)
O51—C51—C61	106.15 (6)	C56—C66—H661	108.2 (8)
O51—C51—C41	110.75 (5)	O66—C66—H662	104.8 (8)
C61—C51—C41	111.52 (6)	C56—C66—H662	109.0 (8)
O51—C51—H51	112.3 (8)	H661—C66—H662	109.7 (12)
C61—C51—H51	110.5 (8)	C96—O66—C66	114.41 (7)
C41—C51—H51	105.8 (8)	O66—C96—H961	114.2 (14)
C11—O51—C51	113.61 (6)	O66—C96—H962	107.2 (14)
C12—O41—C41	119.33 (6)	H961—C96—H962	108.9 (19)
O61—C61—C51	113.49 (7)	O66—C96—H963	111 (2)
O61—C61—H611	110.0 (10)	H961—C96—H963	113 (2)
C51—C61—H611	108.7 (10)	H962—C96—H963	102 (2)
O61—C61—H612	104.3 (8)	H61A—W61—H61B	110.1 (17)
C51—C61—H612	109.0 (8)	H321—W32—H322	110 (2)
H611—C61—H612	111.3 (13)	H361—W36—H362	71.1 (19)
C91—O61—C61	113.52 (8)	O7A—C6A—O1A	110.39 (10)
O61—C91—H911	111.7 (11)	O7A—C6A—C11A	110.58 (12)
O61—C91—H912	109.2 (12)	O1A—C6A—C11A	106.14 (10)
H911—C91—H912	105.8 (16)	O7A—C6A—C5A	106.64 (11)
O61—C91—H913	111.2 (10)	O1A—C6A—C5A	111.37 (13)
H911—C91—H913	105.7 (16)	C11A—C6A—C5A	111.79 (13)
H912—C91—H913	113.2 (16)	C6A—C5A—C4A	112.03 (16)
O41—C12—O52	112.00 (5)	C6A—C5A—H51A	105.5 (16)
O41—C12—C22	108.69 (8)	C4A—C5A—H51A	113.7 (17)
O52—C12—C22	107.51 (7)	C6A—C5A—H52A	112 (2)
O41—C12—H12	112.3 (8)	C4A—C5A—H52A	110 (2)
O52—C12—H12	102.9 (8)	H51A—C5A—H52A	103 (3)
C22—C12—H12	113.4 (8)	C6A—C5A—H21B	85.3 (15)
O22—C22—C32	107.44 (8)	C4A—C5A—H21B	151.0 (16)
O22—C22—C12	113.61 (7)	H51A—C5A—H21B	37.4 (18)
C32—C22—C12	108.55 (5)	H52A—C5A—H21B	82 (3)
O22—C22—H22	110.7 (8)	C6A—C5A—H22B	127.0 (18)
C32—C22—H22	107.5 (8)	C4A—C5A—H22B	91.1 (18)
C12—C22—H22	108.9 (8)	H51A—C5A—H22B	107 (2)
C22—O22—C72	113.08 (7)	H52A—C5A—H22B	20 (3)
O22—C72—H721	106.3 (10)	H21B—C5A—H22B	97 (2)
O22—C72—H722	110.3 (9)	C6A—C5A—H41B	141 (4)
H721—C72—H722	107.2 (14)	C4A—C5A—H41B	30 (4)
O22—C72—H723	111.2 (12)	H51A—C5A—H41B	92 (4)
H721—C72—H723	109.8 (16)	H52A—C5A—H41B	97 (4)
H722—C72—H723	111.8 (15)	H21B—C5A—H41B	125 (4)
O32—C32—C22	110.91 (5)	H22B—C5A—H41B	77 (4)
O32—C32—C42	107.33 (7)	C3A—C4A—C5A	109.43 (14)
C22—C32—C42	110.73 (8)	C3A—C4A—H42A	112.6 (19)
O32—C32—H32	108.0 (8)	C5A—C4A—H42A	115.6 (18)
C22—C32—H32	109.3 (8)	C3A—C4A—H31B	106 (2)
C42—C32—H32	110.4 (8)	C5A—C4A—H31B	120 (2)
C32—O32—C82	113.75 (8)	H42A—C4A—H31B	92 (3)
O32—C82—H821	107.7 (9)	C3A—C4A—H41B	119 (7)
O32—C82—H822	113.0 (10)	C5A—C4A—H41B	81 (7)
H821—C82—H822	108.8 (14)	H42A—C4A—H41B	116 (7)
O32—C82—H823	108.1 (13)	H31B—C4A—H41B	40 (7)
H821—C82—H823	117.9 (15)	C2A—C3A—C4A	110.65 (17)
H822—C82—H823	101.5 (15)	C2A—C3A—H31A	115.3 (14)
O42—C42—C32	107.97 (8)	C4A—C3A—H31A	112.3 (15)
O42—C42—C52	109.39 (5)	C2A—C3A—H32A	107.4 (17)
C32—C42—C52	111.99 (7)	C4A—C3A—H32A	112.6 (17)
O42—C42—H42	109.6 (7)	H31A—C3A—H32A	98 (2)
C32—C42—H42	107.4 (7)	C2A—C3A—H52B	36.1 (12)
C52—C42—H42	110.4 (7)	C4A—C3A—H52B	96.4 (13)
O52—C52—C62	105.62 (7)	H31A—C3A—H52B	147.6 (19)
O52—C52—C42	111.40 (5)	H32A—C3A—H52B	84 (2)
C62—C52—C42	111.39 (8)	O1A—C2A—C3A	111.0 (2)
O52—C52—H52	110.0 (8)	O1A—C2A—H21A	106 (2)
C62—C52—H52	109.6 (8)	C3A—C2A—H21A	112 (2)
C42—C52—H52	108.7 (8)	O1A—C2A—H22A	105.7 (18)
C12—O52—C52	114.42 (7)	C3A—C2A—H22A	110.8 (18)
C13—O42—C42	115.72 (5)	H21A—C2A—H22A	111 (3)
O62—C62—C52	108.45 (8)	O1A—C2A—H51B	81 (3)
O62—C62—H621	111.2 (8)	C3A—C2A—H51B	120 (3)
C52—C62—H621	107.6 (8)	H21A—C2A—H51B	25 (4)
O62—C62—H622	111.7 (9)	H22A—C2A—H51B	122 (3)
C52—C62—H622	110.2 (9)	O1A—C2A—H52B	133 (2)
H621—C62—H622	107.6 (12)	C3A—C2A—H52B	75 (2)
C62—O62—C92	111.84 (9)	H21A—C2A—H52B	115 (3)
O62—C92—H921	110.1 (10)	H22A—C2A—H52B	38 (2)
O62—C92—H922	109.8 (11)	H51B—C2A—H52B	139 (4)
H921—C92—H922	106.2 (16)	C6A—O1A—C2A	113.02 (15)
O62—C92—H923	105.5 (12)	C6A—O7A—C8A	114.00 (11)
H921—C92—H923	111.1 (15)	O7A—C8A—C9A	111.55 (13)
H922—C92—H923	114.0 (16)	O7A—C8A—H81A	101 (3)
O42—C13—O53	111.30 (6)	C9A—C8A—H81A	104 (3)
O42—C13—C23	110.85 (5)	O7A—C8A—H82A	108 (2)
O53—C13—C23	108.79 (8)	C9A—C8A—H82A	103 (2)
O42—C13—H13	111.0 (7)	H81A—C8A—H82A	129 (3)
O53—C13—H13	103.3 (7)	O7A—C8A—H111B	64.1 (13)
C23—C13—H13	111.3 (7)	C9A—C8A—H111B	171.4 (12)
O23—C23—C33	108.44 (5)	H81A—C8A—H111B	70 (3)
O23—C23—C13	111.54 (8)	H82A—C8A—H111B	85 (2)
C33—C23—C13	112.61 (6)	O7A—C8A—H101B	79 (2)
O23—C23—H23	111.4 (8)	C9A—C8A—H101B	53 (3)
C33—C23—H23	107.9 (8)	H81A—C8A—H101B	154 (3)
C13—C23—H23	105.0 (8)	H82A—C8A—H101B	75 (3)
C73—O23—C23	114.29 (8)	H111B—C8A—H101B	130 (3)
O23—C73—H731	109.3 (13)	C8A—C9A—C10A	110.99 (15)
O23—C73—H732	111.5 (12)	C8A—C9A—H91A	109.2 (19)
H731—C73—H732	105.3 (16)	C10A—C9A—H91A	110.6 (18)
O23—C73—H733	102.5 (14)	C8A—C9A—H92A	101 (2)
H731—C73—H733	119.2 (19)	C10A—C9A—H92A	115 (2)
H732—C73—H733	109.2 (18)	H91A—C9A—H92A	110 (3)
O33—C33—C23	105.75 (5)	C8A—C9A—H101B	60 (3)
O33—C33—C43	111.16 (8)	C10A—C9A—H101B	119 (3)
C23—C33—C43	111.71 (5)	H91A—C9A—H101B	50 (3)
O33—C33—H33	110.1 (7)	H92A—C9A—H101B	126 (3)
C23—C33—H33	107.5 (7)	C8A—C9A—H91B	100.7 (12)
C43—C33—H33	110.5 (7)	C10A—C9A—H91B	49.0 (13)
C33—O33—C83	116.95 (6)	H91A—C9A—H91B	149 (2)
O33—C83—H831	113.3 (12)	H92A—C9A—H91B	71 (2)
O33—C83—H832	110.2 (13)	H101B—C9A—H91B	155 (3)
H831—C83—H832	114.9 (18)	C8A—C9A—H92B	159 (3)
O33—C83—H833	110.6 (12)	C10A—C9A—H92B	49 (2)
H831—C83—H833	107.0 (15)	H91A—C9A—H92B	87 (3)
H832—C83—H833	100.0 (17)	H92A—C9A—H92B	85 (3)
O43—C43—C33	104.77 (5)	H101B—C9A—H92B	132 (4)
O43—C43—C53	112.18 (5)	H91B—C9A—H92B	62 (3)
C33—C43—C53	111.44 (8)	C9A—C10A—C11A	109.78 (12)
O43—C43—H43	109.9 (8)	C9A—C10A—H101A	121 (2)
C33—C43—H43	110.5 (9)	C11A—C10A—H101A	104 (2)
C53—C43—H43	108.0 (9)	C9A—C10A—H102A	113 (2)
O53—C53—C63	106.13 (5)	C11A—C10A—H102A	101 (2)
O53—C53—C43	110.30 (6)	H101A—C10A—H102A	105 (3)
C63—C53—C43	113.97 (8)	C9A—C10A—H91B	67.3 (15)
O53—C53—H53	110.0 (7)	C11A—C10A—H91B	141.5 (15)
C63—C53—H53	109.0 (8)	H101A—C10A—H91B	109 (3)
C43—C53—H53	107.4 (8)	H102A—C10A—H91B	52 (3)
C13—O53—C53	113.37 (5)	C9A—C10A—H92B	44 (2)
C14—O43—C43	118.78 (5)	C11A—C10A—H92B	135 (2)
O63—C63—C53	114.25 (7)	H101A—C10A—H92B	78 (3)
O63—C63—H631	105.9 (9)	H102A—C10A—H92B	122 (3)
C53—C63—H631	110.2 (9)	H91B—C10A—H92B	71 (3)
O63—C63—H632	109.4 (9)	C6A—C11A—C10A	112.02 (12)
C53—C63—H632	106.6 (9)	C6A—C11A—H111A	107 (2)
H631—C63—H632	110.5 (12)	C10A—C11A—H111A	109 (2)
C93—O63—C63	115.58 (7)	C6A—C11A—H112A	110.7 (17)
O63—C93—H931	106.7 (13)	C10A—C11A—H112A	97.7 (17)
O63—C93—H932	103.2 (11)	H111A—C11A—H112A	120 (3)
H931—C93—H932	110.6 (16)	O7B—C6B—O1B	110.43 (10)
O63—C93—H933	112.9 (13)	O7B—C6B—C11B	111.35 (14)
H931—C93—H933	116.5 (18)	O1B—C6B—C11B	105.77 (11)
H932—C93—H933	106.2 (14)	O7B—C6B—C5B	106.34 (19)
O43—C14—O54	111.86 (7)	O1B—C6B—C5B	110.73 (16)
O43—C14—C24	109.27 (8)	C11B—C6B—C5B	112.30 (18)
O54—C14—C24	107.77 (6)	C2B—O1B—C6B	115.14 (15)
O43—C14—H14	112.4 (8)	O1B—C2B—C3B	111.9 (2)
O54—C14—H14	102.6 (8)	O1B—C2B—H51A	119.1 (14)
C24—C14—H14	112.7 (8)	C3B—C2B—H51A	79.1 (14)
O24—C24—C34	107.23 (7)	O1B—C2B—H52A	91 (3)
O24—C24—C14	113.48 (6)	C3B—C2B—H52A	141 (3)
C34—C24—C14	110.15 (5)	H51A—C2B—H52A	117 (3)
O24—C24—H24	108.0 (8)	O1B—C2B—H21B	101.7 (14)
C34—C24—H24	112.1 (8)	C3B—C2B—H21B	111.5 (14)
C14—C24—H24	105.9 (8)	H51A—C2B—H21B	32.6 (16)
C24—O24—C74	113.60 (7)	H52A—C2B—H21B	92 (3)
O24—C74—H741	114.3 (11)	O1B—C2B—H22B	104 (3)
O24—C74—H742	107.1 (11)	C3B—C2B—H22B	111 (3)
H741—C74—H742	107.3 (14)	H51A—C2B—H22B	129 (3)
O24—C74—H743	112.4 (10)	H52A—C2B—H22B	31 (4)
H741—C74—H743	110.3 (14)	H21B—C2B—H22B	116 (3)
H742—C74—H743	104.8 (14)	O1B—C2B—H41B	118 (4)
O34—C34—C24	110.01 (5)	C3B—C2B—H41B	16 (4)
O34—C34—C44	107.58 (6)	H51A—C2B—H41B	89 (4)
C24—C34—C44	112.73 (7)	H52A—C2B—H41B	125 (5)
O34—C34—H34	111.1 (8)	H21B—C2B—H41B	122 (4)
C24—C34—H34	109.7 (9)	H22B—C2B—H41B	95 (4)
C44—C34—H34	105.6 (9)	C2B—C3B—C4B	110.4 (2)
C34—O34—C84	113.18 (7)	C2B—C3B—H31B	121 (2)
O34—C84—H841	111.5 (13)	C4B—C3B—H31B	117 (2)
O34—C84—H842	103.0 (10)	C2B—C3B—H32B	111 (3)
H841—C84—H842	112.5 (17)	C4B—C3B—H32B	105 (3)
O34—C84—H843	113.5 (10)	H31B—C3B—H32B	90 (3)
H841—C84—H843	109.4 (16)	C2B—C3B—H41B	86 (10)
H842—C84—H843	106.8 (15)	C4B—C3B—H41B	161 (10)
O44—C44—C34	106.20 (8)	H31B—C3B—H41B	44 (10)
O44—C44—C54	109.64 (5)	H32B—C3B—H41B	76 (10)
C34—C44—C54	112.05 (6)	C3B—C4B—C5B	109.5 (2)
O44—C44—H44	109.9 (8)	C3B—C4B—H31A	117 (2)
C34—C44—H44	106.9 (8)	C5B—C4B—H31A	120 (2)
C54—C44—H44	111.9 (8)	C3B—C4B—H42B	104 (2)
O54—C54—C64	105.68 (7)	C5B—C4B—H42B	111 (2)
O54—C54—C44	110.55 (5)	H31A—C4B—H42B	93 (3)
C64—C54—C44	112.73 (7)	C6B—C5B—C4B	112.7 (2)
O54—C54—H54	111.7 (9)	C6B—C5B—H21A	122.9 (19)
C64—C54—H54	107.0 (8)	C4B—C5B—H21A	109.4 (19)
C44—C54—H54	109.1 (8)	C6B—C5B—H22A	78.1 (16)
C14—O54—C54	113.77 (7)	C4B—C5B—H22A	150.0 (16)
C15—O44—C44	118.73 (6)	H21A—C5B—H22A	84 (2)
O64—C64—O642	22.0 (7)	C6B—C5B—H51B	109 (2)
O642—C64—C54	112.9 (7)	C4B—C5B—H51B	110 (2)
O64—C64—C54	107.93 (7)	H21A—C5B—H51B	17 (3)
O642—C64—H641	89.8 (12)	H22A—C5B—H51B	91 (3)
O64—C64—H641	111.3 (9)	C6B—C5B—H52B	104 (2)
C54—C64—H641	109.2 (9)	C4B—C5B—H52B	116 (2)
O642—C64—H642	125.6 (10)	H21A—C5B—H52B	90 (3)
O64—C64—H642	111.5 (9)	H22A—C5B—H52B	35 (2)
C54—C64—H642	108.4 (9)	H51B—C5B—H52B	105 (3)
H641—C64—H642	108.4 (13)	C6B—C11B—C10B	111.48 (16)
C94—O64—C64	110.99 (8)	C6B—C11B—H81A	116 (3)
O64—C94—H941	109.2 (11)	C10B—C11B—H81A	47 (4)
O64—C94—H942	106.0 (10)	C6B—C11B—H111B	103 (2)
H941—C94—H942	110.3 (14)	C10B—C11B—H111B	114 (2)
O64—C94—H943	107.3 (12)	H81A—C11B—H111B	141 (4)
H941—C94—H943	113.2 (16)	C6B—C11B—H112B	112 (2)
H942—C94—H943	110.5 (16)	C10B—C11B—H112B	100 (2)
C64—O642—C942	107.4 (14)	H81A—C11B—H112B	54 (4)
O44—C15—O55	112.29 (5)	H111B—C11B—H112B	117 (3)
O44—C15—C25	109.45 (8)	C9B—C10B—C11B	110.1 (2)
O55—C15—C25	107.28 (7)	C9B—C10B—H81A	95.6 (18)
O44—C15—H15	113.4 (9)	C11B—C10B—H81A	23.2 (19)
O55—C15—H15	103.8 (8)	C9B—C10B—H82A	170 (2)
C25—C15—H15	110.4 (8)	C11B—C10B—H82A	80 (2)
O25—C25—C35	107.61 (8)	H81A—C10B—H82A	94 (3)
O25—C25—C15	113.71 (7)	C9B—C10B—H91A	61.9 (12)
C35—C25—C15	109.43 (5)	C11B—C10B—H91A	148.9 (12)
O25—C25—H25	109.6 (8)	H81A—C10B—H91A	154 (2)
C35—C25—H25	109.1 (8)	H82A—C10B—H91A	109 (2)
C15—C25—H25	107.3 (8)	C9B—C10B—H92A	53.5 (15)
C25—O25—C75	112.80 (7)	C11B—C10B—H92A	134.3 (16)
O25—C75—H751	110.8 (10)	H81A—C10B—H92A	111 (2)
O25—C75—H752	111.0 (9)	H82A—C10B—H92A	119 (2)
H751—C75—H752	110.7 (13)	H91A—C10B—H92A	68 (2)
O25—C75—H753	105.0 (10)	C9B—C10B—H101B	93 (3)
H751—C75—H753	108.2 (14)	C11B—C10B—H101B	117 (3)
H752—C75—H753	110.9 (13)	H81A—C10B—H101B	138 (4)
O35—C35—C25	109.97 (6)	H82A—C10B—H101B	82 (3)
O35—C35—C45	108.30 (7)	H91A—C10B—H101B	40 (3)
C25—C35—C45	110.86 (8)	H92A—C10B—H101B	107 (3)
O35—C35—H35	109.1 (7)	C10B—C9B—C8B	110.83 (17)
C25—C35—H35	107.9 (7)	C10B—C9B—H91A	61.8 (12)
C45—C35—H35	110.7 (7)	C8B—C9B—H91A	104.0 (12)
C35—O35—C85	113.30 (8)	C10B—C9B—H92A	62.2 (17)
O35—C85—H851	110.2 (9)	C8B—C9B—H92A	172.6 (17)
O35—C85—H852	112.6 (9)	H91A—C9B—H92A	71 (2)
H851—C85—H852	109.9 (13)	C10B—C9B—H101A	157.0 (13)
O35—C85—H853	105.4 (12)	C8B—C9B—H101A	52.9 (12)
H851—C85—H853	113.2 (15)	H91A—C9B—H101A	103.6 (18)
H852—C85—H853	105.5 (15)	H92A—C9B—H101A	133 (2)
O45—C45—C35	108.16 (7)	C10B—C9B—H102A	124.3 (17)
O45—C45—C55	109.22 (5)	C8B—C9B—H102A	53.3 (18)
C35—C45—C55	111.80 (7)	H91A—C9B—H102A	157 (2)
O45—C45—H45	110.0 (8)	H92A—C9B—H102A	132 (3)
C35—C45—H45	111.2 (8)	H101A—C9B—H102A	62 (2)
C55—C45—H45	106.5 (8)	C10B—C9B—H91B	113 (2)
O55—C55—C65	105.11 (7)	C8B—C9B—H91B	100 (2)
O55—C55—C45	111.98 (5)	H91A—C9B—H91B	156 (2)
C65—C55—C45	110.85 (8)	H92A—C9B—H91B	86 (3)
O55—C55—H55	108.1 (7)	H101A—C9B—H91B	88 (2)
C65—C55—H55	110.9 (7)	H102A—C9B—H91B	46 (3)
C45—C55—H55	109.8 (7)	C10B—C9B—H92B	121 (3)
C16—O45—C45	116.62 (5)	C8B—C9B—H92B	101 (3)
C15—O55—C55	114.82 (7)	H91A—C9B—H92B	64 (3)
O65—C65—C55	109.19 (8)	H92A—C9B—H92B	81 (4)
O65—C65—H651	113.9 (8)	H101A—C9B—H92B	57 (3)
C55—C65—H651	108.4 (8)	H102A—C9B—H92B	114 (4)
O65—C65—H652	109.3 (8)	H91B—C9B—H92B	108 (4)
C55—C65—H652	109.8 (7)	O7B—C8B—C9B	112.03 (18)
H651—C65—H652	106.2 (11)	O7B—C8B—H101A	146.2 (15)
C65—O65—C95	111.10 (9)	C9B—C8B—H101A	65.6 (14)
O65—C95—H951	108.3 (11)	O7B—C8B—H102A	79.3 (19)
O65—C95—H952	108.4 (11)	C9B—C8B—H102A	60.2 (19)
H951—C95—H952	109.8 (15)	H101A—C8B—H102A	71 (2)
O65—C95—H953	104.5 (11)	O7B—C8B—H111A	65.3 (14)
H951—C95—H953	113.8 (16)	C9B—C8B—H111A	173.7 (15)
H952—C95—H953	111.6 (15)	H101A—C8B—H111A	113.1 (19)
O45—C16—O56	111.67 (6)	H102A—C8B—H111A	113 (2)
O45—C16—C26	110.51 (5)	O7B—C8B—H112A	106.9 (11)
O56—C16—C26	108.33 (8)	C9B—C8B—H112A	114.6 (11)
O45—C16—H16	109.2 (9)	H101A—C8B—H112A	103.9 (19)
O56—C16—H16	105.8 (8)	H102A—C8B—H112A	174 (2)
C26—C16—H16	111.3 (8)	H111A—C8B—H112A	71.6 (18)
O26—C26—C36	108.50 (5)	C6B—O7B—C8B	112.61 (13)
O26—C26—C16	111.02 (8)	C6B—O7B—H111A	133.1 (12)
C36—C26—C16	112.67 (6)	C8B—O7B—H111A	51.8 (12)
O26—C26—H26	111.4 (8)
O46—C11—C21—O21	57.15 (8)	C44—C54—O54—C14	61.21 (7)
O51—C11—C21—O21	178.52 (5)	C34—C44—O44—C15	125.28 (6)
O46—C11—C21—C31	−62.75 (6)	C54—C44—O44—C15	−113.47 (8)
O51—C11—C21—C31	58.63 (7)	O54—C54—C64—O642	46.3 (7)
C31—C21—O21—C71	−177.05 (5)	C44—C54—C64—O642	167.1 (7)
C11—C21—O21—C71	61.09 (7)	O54—C54—C64—O64	69.17 (8)
O21—C21—C31—O31	64.67 (6)	C44—C54—C64—O64	−169.97 (6)
C11—C21—C31—O31	−171.52 (5)	O642—C64—O64—C94	−67.2 (18)
O21—C21—C31—C41	−174.34 (5)	C54—C64—O64—C94	−174.10 (7)
C11—C21—C31—C41	−50.53 (6)	O64—C64—O642—C942	3.0 (15)
C41—C31—O31—C81	130.40 (8)	C54—C64—O642—C942	84.1 (15)
C21—C31—O31—C81	−106.03 (7)	C44—O44—C15—O55	98.66 (9)
O31—C31—C41—O41	−73.17 (6)	C44—O44—C15—C25	−142.31 (5)
C21—C31—C41—O41	164.57 (4)	O44—C15—C25—O25	60.51 (7)
O31—C31—C41—C51	167.79 (5)	O55—C15—C25—O25	−177.41 (4)
C21—C31—C41—C51	45.52 (6)	O44—C15—C25—C35	−59.84 (6)
O41—C41—C51—O51	−165.96 (4)	O55—C15—C25—C35	62.24 (6)
C31—C41—C51—O51	−49.00 (7)	C35—C25—O25—C75	−164.60 (6)
O41—C41—C51—C61	76.07 (7)	C15—C25—O25—C75	74.03 (8)
C31—C41—C51—C61	−166.98 (5)	O25—C25—C35—O35	60.25 (8)
O46—C11—O51—C51	54.10 (6)	C15—C25—C35—O35	−175.74 (4)
C21—C11—O51—C51	−65.89 (6)	O25—C25—C35—C45	179.99 (5)
C61—C51—O51—C11	−177.22 (5)	C15—C25—C35—C45	−56.01 (8)
C41—C51—O51—C11	61.58 (7)	C25—C35—O35—C85	−108.37 (6)
C31—C41—O41—C12	127.18 (6)	C45—C35—O35—C85	130.35 (6)
C51—C41—O41—C12	−112.52 (8)	O35—C35—C45—O45	−71.27 (7)
O51—C51—C61—O61	61.46 (7)	C25—C35—C45—O45	168.00 (5)
C41—C51—C61—O61	−177.84 (5)	O35—C35—C45—C55	168.45 (4)
C51—C61—O61—C91	71.17 (10)	C25—C35—C45—C55	47.72 (7)
C41—O41—C12—O52	99.70 (8)	O45—C45—C55—O55	−165.91 (4)
C41—O41—C12—C22	−141.67 (5)	C35—C45—C55—O55	−46.25 (6)
O41—C12—C22—O22	60.91 (7)	O45—C45—C55—C65	77.05 (6)
O52—C12—C22—O22	−177.66 (4)	C35—C45—C55—C65	−163.29 (5)
O41—C12—C22—C32	−58.54 (5)	C35—C45—O45—C16	114.64 (6)
O52—C12—C22—C32	62.89 (6)	C55—C45—O45—C16	−123.47 (6)
C32—C22—O22—C72	−164.50 (5)	O44—C15—O55—C55	56.58 (6)
C12—C22—O22—C72	75.42 (7)	C25—C15—O55—C55	−63.72 (7)
O22—C22—C32—O32	61.19 (7)	C65—C55—O55—C15	176.75 (5)
C12—C22—C32—O32	−175.57 (4)	C45—C55—O55—C15	56.32 (9)
O22—C22—C32—C42	−179.77 (5)	O55—C55—C65—O65	64.71 (7)
C12—C22—C32—C42	−56.52 (7)	C45—C55—C65—O65	−174.11 (5)
C22—C32—O32—C82	−100.91 (6)	C55—C65—O65—C95	−170.97 (6)
C42—C32—O32—C82	138.02 (6)	C45—O45—C16—O56	90.66 (8)
O32—C32—C42—O42	−69.56 (6)	C45—O45—C16—C26	−148.68 (5)
C22—C32—C42—O42	169.25 (4)	O45—C16—C26—O26	52.98 (6)
O32—C32—C42—C52	169.95 (4)	O56—C16—C26—O26	175.61 (5)
C22—C32—C42—C52	48.76 (6)	O45—C16—C26—C36	−68.94 (7)
O42—C42—C52—O52	−166.67 (4)	O56—C16—C26—C36	53.69 (7)
C32—C42—C52—O52	−47.01 (6)	C36—C26—O26—C76	−117.78 (7)
O42—C42—C52—C62	75.67 (6)	C16—C26—O26—C76	117.90 (7)
C32—C42—C52—C62	−164.67 (5)	O26—C26—C36—O36	67.79 (9)
O41—C12—O52—C52	54.72 (6)	C16—C26—C36—O36	−168.87 (5)
C22—C12—O52—C52	−64.61 (6)	O26—C26—C36—C46	−170.29 (5)
C62—C52—O52—C12	177.80 (5)	C16—C26—C36—C46	−46.95 (8)
C42—C52—O52—C12	56.71 (8)	C26—C36—O36—C86	−138.02 (6)
C32—C42—O42—C13	111.28 (5)	C46—C36—O36—C86	98.83 (6)
C52—C42—O42—C13	−126.61 (6)	O36—C36—C46—O46	−74.23 (6)
O52—C52—C62—O62	65.84 (7)	C26—C36—C46—O46	166.29 (4)
C42—C52—C62—O62	−173.06 (5)	O36—C36—C46—C56	165.27 (5)
C52—C62—O62—C92	−173.57 (7)	C26—C36—C46—C56	45.79 (6)
C42—O42—C13—O53	92.42 (8)	O46—C46—C56—O56	−169.31 (4)
C42—O42—C13—C23	−146.36 (5)	C36—C46—C56—O56	−52.92 (7)
O42—C13—C23—O23	54.67 (6)	O46—C46—C56—C66	69.71 (7)
O53—C13—C23—O23	177.36 (5)	C36—C46—C56—C66	−173.90 (5)
O42—C13—C23—C33	−67.53 (7)	O45—C16—O56—C56	58.37 (7)
O53—C13—C23—C33	55.16 (7)	C26—C16—O56—C56	−63.55 (6)
C33—C23—O23—C73	−131.47 (8)	C66—C56—O56—C16	−170.83 (5)
C13—C23—O23—C73	103.97 (8)	C46—C56—O56—C16	64.49 (9)
O23—C23—C33—O33	67.11 (9)	O51—C11—O46—C46	107.73 (7)
C13—C23—C33—O33	−168.96 (5)	C21—C11—O46—C46	−133.20 (5)
O23—C23—C33—C43	−171.83 (5)	C36—C46—O46—C11	156.27 (5)
C13—C23—C33—C43	−47.90 (8)	C56—C46—O46—C11	−83.98 (9)
C23—C33—O33—C83	−148.48 (6)	O56—C56—C66—O66	−79.26 (7)
C43—C33—O33—C83	90.11 (7)	C46—C56—C66—O66	43.19 (7)
O33—C33—C43—O43	−74.68 (6)	C56—C66—O66—C96	85.42 (8)
C23—C33—C43—O43	167.46 (4)	O7A—C6A—C5A—C4A	68.91 (17)
O33—C33—C43—C53	163.79 (5)	O1A—C6A—C5A—C4A	−51.58 (18)
C23—C33—C43—C53	45.93 (6)	C11A—C6A—C5A—C4A	−170.12 (13)
O43—C43—C53—O53	−169.11 (4)	C6A—C5A—C4A—C3A	49.4 (2)
C33—C43—C53—O53	−51.99 (7)	C5A—C4A—C3A—C2A	−52.5 (2)
O43—C43—C53—C63	71.63 (7)	C4A—C3A—C2A—O1A	58.6 (3)
C33—C43—C53—C63	−171.25 (5)	O7A—C6A—O1A—C2A	−60.71 (19)
O42—C13—O53—C53	59.06 (7)	C11A—C6A—O1A—C2A	179.43 (16)
C23—C13—O53—C53	−63.36 (6)	C5A—C6A—O1A—C2A	57.55 (19)
C63—C53—O53—C13	−173.39 (5)	C3A—C2A—O1A—C6A	−61.5 (3)
C43—C53—O53—C13	62.70 (9)	O1A—C6A—O7A—C8A	−60.77 (16)
C33—C43—O43—C14	161.38 (5)	C11A—C6A—O7A—C8A	56.37 (16)
C53—C43—O43—C14	−77.57 (9)	C5A—C6A—O7A—C8A	178.11 (13)
O53—C53—C63—O63	−77.17 (7)	C6A—O7A—C8A—C9A	−58.48 (18)
C43—C53—C63—O63	44.42 (7)	O7A—C8A—C9A—C10A	55.59 (19)
C53—C63—O63—C93	81.58 (9)	C8A—C9A—C10A—C11A	−52.69 (17)
C43—O43—C14—O54	105.71 (7)	O7A—C6A—C11A—C10A	−53.18 (15)
C43—O43—C14—C24	−135.04 (5)	O1A—C6A—C11A—C10A	66.56 (14)
O43—C14—C24—O24	57.75 (8)	C5A—C6A—C11A—C10A	−171.83 (13)
O54—C14—C24—O24	179.50 (5)	C9A—C10A—C11A—C6A	51.73 (15)
O43—C14—C24—C34	−62.47 (6)	O7B—C6B—O1B—C2B	−62.4 (2)
O54—C14—C24—C34	59.28 (7)	C11B—C6B—O1B—C2B	177.06 (17)
C34—C24—O24—C74	−179.52 (5)	C5B—C6B—O1B—C2B	55.2 (2)
C14—C24—O24—C74	58.61 (7)	C6B—O1B—C2B—C3B	−58.3 (3)
O24—C24—C34—O34	66.36 (6)	O1B—C2B—C3B—C4B	55.8 (4)
C14—C24—C34—O34	−169.71 (5)	C2B—C3B—C4B—C5B	−52.3 (4)
O24—C24—C34—C44	−173.57 (5)	O7B—C6B—C5B—C4B	68.6 (3)
C14—C24—C34—C44	−49.64 (6)	O1B—C6B—C5B—C4B	−51.4 (3)
C24—C34—O34—C84	−103.49 (7)	C11B—C6B—C5B—C4B	−169.4 (2)
C44—C34—O34—C84	133.37 (8)	C3B—C4B—C5B—C6B	51.1 (4)
O34—C34—C44—O44	−75.04 (6)	O7B—C6B—C11B—C10B	−54.35 (19)
C24—C34—C44—O44	163.50 (5)	O1B—C6B—C11B—C10B	65.64 (19)
O34—C34—C44—C54	165.26 (5)	C5B—C6B—C11B—C10B	−173.5 (2)
C24—C34—C44—C54	43.80 (7)	C6B—C11B—C10B—C9B	52.0 (2)
O44—C44—C54—O54	−164.89 (4)	C11B—C10B—C9B—C8B	−51.9 (2)
C34—C44—C54—O54	−47.23 (7)	C10B—C9B—C8B—O7B	55.5 (2)
O44—C44—C54—C64	77.07 (7)	O1B—C6B—O7B—C8B	−59.58 (18)
C34—C44—C54—C64	−165.27 (5)	C11B—C6B—O7B—C8B	57.61 (19)
O43—C14—O54—C54	53.09 (6)	C5B—C6B—O7B—C8B	−179.76 (18)
C24—C14—O54—C54	−67.04 (6)	C9B—C8B—O7B—C6B	−58.3 (2)
C64—C54—O54—C14	−176.52 (5)

(betaCD.Sspiro)

Crystal data

C72H129.14O37.57	Z = 4
Mr = 1596.05	F(000) = 3480
Orthorhombic, P212121	Dx = 1.288 Mg m^−3
a = 10.936 (7) Å	? radiation, λ = 0.65000 Å
b = 25.53 (2) Å	µ = 0.10 mm^−1
c = 29.64 (4) Å	T = 100 K
V = 8275 (14) Å^3	× × mm

Data collection

Radiation source: synchrotron	θmax = 30.0°, θmin = 1.0°
16516 measured reflections	h = 0→16
16516 independent reflections	k = 0→39
15022 reflections with I > 2σ(I)	l = 0→45
Rint = 0.000

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)] = 0.062	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.183	Calculated w = 1/[σ^2(Fo^2) + (0.1085P)^2 + 2.6761P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 4.701
16516 reflections	Δρmax = 0.68 e Å^−3
1519 parameters	Δρmin = −0.44 e Å^−3
80 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.1 (6)

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)
C11	0.2127 (3)	0.10667 (11)	0.55088 (8)	0.0352 (5)
H11	0.170 (4)	0.1397 (16)	0.5547 (14)	0.042*
C21	0.2862 (3)	0.09165 (10)	0.59286 (8)	0.0369 (5)
H21	0.231 (4)	0.0904 (16)	0.6184 (15)	0.044*
O21	0.3883 (3)	0.12636 (9)	0.60232 (8)	0.0369 (5)	0.87
C71	0.3545 (4)	0.17643 (15)	0.61848 (13)	0.0475 (8)	0.87
H71A	0.4282	0.1973	0.6240	0.057*	0.87
H71B	0.3085	0.1726	0.6467	0.057*	0.87
H71C	0.3035	0.1941	0.5960	0.057*	0.87
H71aa	0.325 (8)	0.149 (3)	0.647 (3)	0.057*	0.87
H71bb	0.333 (5)	0.200 (2)	0.5790 (19)	0.057*	0.87
H71cc	0.448 (5)	0.189 (2)	0.6478 (19)	0.057*	0.87
O21a	0.3275 (15)	0.1299 (5)	0.5982 (4)	0.025 (2)	0.13
C71a	0.328 (3)	0.1488 (8)	0.6449 (7)	0.028 (3)	0.13
H71D	0.3647	0.1837	0.6460	0.034*	0.13
H71E	0.3753	0.1247	0.6637	0.034*	0.13
H71F	0.2436	0.1505	0.6561	0.034*	0.13
C31	0.3405 (3)	0.03737 (10)	0.58825 (8)	0.0323 (4)
H31	0.403 (4)	0.0402 (15)	0.5697 (13)	0.039*
O31	0.3806 (2)	0.02239 (9)	0.63202 (7)	0.0384 (4)
C81	0.4979 (3)	−0.00035 (14)	0.63382 (11)	0.0440 (6)
H81A	0.537 (5)	0.023 (2)	0.6253 (17)	0.053*
H81B	0.483 (4)	−0.0368 (18)	0.6134 (16)	0.053*
H81C	0.515 (5)	−0.0045 (17)	0.6671 (17)	0.053*
C41	0.2508 (3)	−0.00325 (10)	0.57073 (8)	0.0321 (4)
H41	0.205 (4)	−0.0115 (15)	0.5908 (14)	0.039*
O41	0.3261 (2)	−0.04737 (7)	0.55896 (7)	0.0369 (4)
C51	0.1745 (3)	0.01713 (12)	0.53123 (9)	0.0372 (5)
H51	0.234 (4)	0.0218 (16)	0.5052 (14)	0.045*
O51	0.12365 (19)	0.06777 (9)	0.54346 (7)	0.0387 (4)
C61	0.0642 (3)	−0.01554 (14)	0.51872 (10)	0.0438 (6)
H61A	0.090 (5)	−0.0473 (18)	0.5072 (16)	0.053*
H61B	0.010 (5)	0.0043 (18)	0.4990 (17)	0.053*
O61	0.0014 (2)	−0.03100 (11)	0.55859 (8)	0.0475 (5)
C91	−0.1213 (3)	−0.04434 (14)	0.55036 (12)	0.0470 (7)
H91A	−0.124 (5)	−0.0654 (19)	0.5229 (17)	0.056*
H91B	−0.159 (5)	−0.0088 (19)	0.5384 (16)	0.056*
H91C	−0.148 (5)	−0.0562 (18)	0.5798 (17)	0.056*
C12	0.2677 (3)	−0.09612 (11)	0.55556 (10)	0.0388 (5)
H12	0.183 (4)	−0.0960 (17)	0.5718 (14)	0.047*
C22	0.3481 (3)	−0.13855 (11)	0.57662 (9)	0.0366 (5)
H22	0.290 (4)	−0.1707 (17)	0.5795 (14)	0.044*
O22	0.3902 (2)	−0.12607 (9)	0.62047 (7)	0.0415 (4)
C72	0.2959 (4)	−0.11912 (14)	0.65288 (11)	0.0468 (7)
H72A	0.251 (5)	−0.088 (2)	0.6485 (16)	0.056*
H72B	0.233 (5)	−0.1521 (19)	0.6561 (16)	0.056*
H72C	0.357 (5)	−0.1092 (19)	0.6736 (18)	0.056*
C32	0.4621 (3)	−0.15077 (11)	0.54844 (8)	0.0362 (5)
H32	0.534 (4)	−0.1262 (16)	0.5548 (14)	0.043*
O32	0.5124 (3)	−0.19923 (10)	0.56343 (7)	0.0468 (5)
C82	0.6105 (5)	−0.1964 (3)	0.59369 (16)	0.0744 (15)
H82A	0.641 (6)	−0.171 (3)	0.574 (2)	0.089*
H82B	0.633 (7)	−0.231 (3)	0.597 (2)	0.089*
H82C	0.558 (6)	−0.181 (3)	0.621 (2)	0.089*
C42	0.4362 (3)	−0.15589 (11)	0.49800 (9)	0.0406 (6)
H42	0.395 (4)	−0.1910 (18)	0.4947 (15)	0.049*
O42	0.5484 (3)	−0.15425 (8)	0.47288 (7)	0.0464 (5)
C52	0.3598 (4)	−0.10898 (14)	0.48342 (11)	0.0493 (7)
H52	0.309 (5)	−0.131 (2)	0.4830 (18)	0.059*
O52	0.2465 (3)	−0.11000 (10)	0.50991 (8)	0.0502 (5)
C62	0.3259 (5)	−0.1089 (2)	0.43387 (13)	0.0651 (11)
H62A	0.4000	−0.1124	0.4150	0.078*
H62B	0.2701	−0.1384	0.4270	0.078*
H62	0.189 (8)	−0.105 (3)	0.419 (3)	0.078*	0.70
O62	0.2661 (5)	−0.0594 (2)	0.42507 (15)	0.0664 (11)	0.70
C92	0.2310 (10)	−0.0545 (4)	0.3800 (3)	0.096 (3)	0.70
H92A	0.1911	−0.0206	0.3755	0.115*	0.70
H92B	0.1739	−0.0827	0.3723	0.115*	0.70
H92C	0.3034	−0.0569	0.3607	0.115*	0.70
H92aa	0.415 (11)	−0.047 (4)	0.379 (4)	0.115*	0.70
H92bb	0.201 (11)	−0.016 (4)	0.404 (4)	0.115*	0.70
O62a	0.262 (2)	−0.1550 (12)	0.4289 (7)	0.155 (10)	0.30
C92a	0.242 (6)	−0.141 (5)	0.377 (2)	0.55 (12)	0.30
H92D	0.1911	−0.1679	0.3624	0.660*	0.30
H92E	0.3217	−0.1396	0.3613	0.660*	0.30
H92F	0.2018	−0.1068	0.3739	0.660*	0.30
C13	0.6066 (4)	−0.20365 (11)	0.46747 (9)	0.0436 (7)
H13	0.598 (4)	−0.2219 (17)	0.4934 (16)	0.052*
C23	0.7369 (3)	−0.19551 (10)	0.45097 (8)	0.0409 (6)
H23	0.779 (4)	−0.2340 (17)	0.4539 (15)	0.049*
O23	0.7992 (3)	−0.16058 (10)	0.48017 (7)	0.0511 (6)
C73	0.9251 (6)	−0.1738 (2)	0.48776 (17)	0.0702 (14)
H73A	0.966 (6)	−0.179 (3)	0.464 (2)	0.084*
H73B	0.962 (6)	−0.147 (2)	0.514 (2)	0.084*
H73C	0.868 (6)	−0.200 (3)	0.503 (2)	0.084*
C33	0.7430 (3)	−0.17718 (10)	0.40211 (8)	0.0349 (5)
H33	0.706 (4)	−0.1410 (16)	0.4009 (14)	0.042*
O33	0.8671 (2)	−0.17999 (9)	0.38760 (7)	0.0403 (4)
C83	0.9104 (4)	−0.13495 (16)	0.36433 (16)	0.0558 (8)
H83A	0.873 (5)	−0.132 (2)	0.337 (2)	0.067*
H83B	0.998 (6)	−0.139 (2)	0.3676 (19)	0.067*
H83C	0.892 (5)	−0.097 (2)	0.3789 (18)	0.067*
C43	0.6634 (3)	−0.21278 (9)	0.37277 (7)	0.0307 (4)
H43	0.705 (4)	−0.2430 (16)	0.3735 (13)	0.037*
O43	0.66603 (16)	−0.19067 (6)	0.32865 (5)	0.0257 (3)
C53	0.5339 (3)	−0.21686 (10)	0.39162 (9)	0.0360 (5)
H53	0.468 (4)	−0.1871 (16)	0.3903 (14)	0.043*
O53	0.5414 (3)	−0.23647 (8)	0.43721 (7)	0.0447 (5)
C63	0.4469 (3)	−0.25244 (12)	0.36561 (10)	0.0395 (5)
H63A	0.430 (4)	−0.2351 (17)	0.3377 (15)	0.047*
H63B	0.364 (4)	−0.2541 (17)	0.3840 (15)	0.047*
O63	0.4967 (2)	−0.30273 (8)	0.35499 (7)	0.0396 (4)
C93	0.4877 (3)	−0.33942 (12)	0.39084 (10)	0.0434 (6)
H93A	0.394 (4)	−0.3385 (18)	0.4068 (16)	0.052*
H93B	0.557 (4)	−0.3314 (18)	0.4139 (16)	0.052*
H93C	0.514 (4)	−0.3787 (18)	0.3780 (16)	0.052*
C14	0.65477 (19)	−0.22526 (8)	0.29185 (7)	0.0230 (3)
H14	0.657 (3)	−0.2585 (14)	0.3026 (12)	0.028*
C24	0.7514 (2)	−0.21250 (8)	0.25622 (7)	0.0256 (3)
H24	0.744 (3)	−0.2416 (14)	0.2321 (12)	0.031*
O24	0.87284 (16)	−0.21211 (7)	0.27291 (7)	0.0309 (3)
C74	0.9080 (2)	−0.26011 (10)	0.29395 (9)	0.0322 (4)
H74A	0.884 (4)	−0.2615 (15)	0.3227 (14)	0.039*
H74B	0.991 (4)	−0.2626 (15)	0.2902 (13)	0.039*
H74C	0.881 (4)	−0.2881 (16)	0.2756 (13)	0.039*
C34	0.7286 (2)	−0.15872 (9)	0.23547 (8)	0.0289 (4)
H34	0.756 (4)	−0.1331 (14)	0.2580 (13)	0.035*
O34	0.7997 (2)	−0.15321 (9)	0.19518 (9)	0.0497 (6)
C84	0.8945 (3)	−0.1168 (2)	0.19795 (19)	0.0687 (13)
H84A	0.903 (6)	−0.097 (2)	0.226 (2)	0.082*
H84B	0.842 (6)	−0.076 (2)	0.203 (2)	0.082*
H84C	0.972 (6)	−0.115 (2)	0.163 (2)	0.082*
C44	0.5967 (2)	−0.14953 (8)	0.22196 (7)	0.0266 (4)
H44	0.586 (3)	−0.1667 (14)	0.1914 (12)	0.032*
O44	0.58542 (16)	−0.09425 (6)	0.21513 (6)	0.0275 (3)
C54	0.5065 (2)	−0.16919 (8)	0.25761 (8)	0.0280 (4)
H54	0.516 (4)	−0.1472 (14)	0.2849 (13)	0.034*
O54	0.53920 (15)	−0.22152 (6)	0.27063 (6)	0.0270 (3)
C64	0.3767 (3)	−0.17275 (11)	0.24019 (13)	0.0439 (7)
H64A	0.379 (5)	−0.2024 (18)	0.2178 (16)	0.053*
H64B	0.344 (4)	−0.1381 (18)	0.2245 (16)	0.053*
O64	0.2989 (2)	−0.18286 (9)	0.27745 (12)	0.0567 (7)
C94	0.1742 (3)	−0.17838 (15)	0.2641 (3)	0.0778 (18)
H94A	0.145 (6)	−0.209 (3)	0.238 (2)	0.093*
H94B	0.136 (7)	−0.189 (3)	0.295 (2)	0.093*
H94C	0.156 (7)	−0.146 (3)	0.265 (2)	0.093*
C15	0.5112 (2)	−0.07600 (8)	0.17967 (7)	0.0274 (4)
H15	0.495 (4)	−0.1027 (14)	0.1580 (13)	0.033*
C25	0.5740 (2)	−0.02984 (9)	0.15611 (8)	0.0281 (4)
H25	0.525 (4)	−0.0168 (15)	0.1310 (13)	0.034*
O25	0.69215 (18)	−0.04198 (7)	0.13949 (6)	0.0325 (3)
C75	0.6911 (3)	−0.08038 (11)	0.10480 (10)	0.0393 (5)
H75A	0.674 (4)	−0.1074 (18)	0.1159 (15)	0.047*
H75B	0.769 (4)	−0.0781 (17)	0.0859 (15)	0.047*
H75C	0.630 (4)	−0.0792 (18)	0.0876 (16)	0.047*
C35	0.5871 (2)	0.01602 (8)	0.18870 (8)	0.0283 (4)
H35	0.640 (4)	0.0073 (14)	0.2080 (13)	0.034*
O35	0.62486 (19)	0.06235 (7)	0.16599 (7)	0.0352 (4)
C85	0.7528 (3)	0.07190 (13)	0.16603 (14)	0.0468 (7)
H85A	0.789 (5)	0.0644 (18)	0.1970 (17)	0.056*
H85B	0.796 (5)	0.0510 (19)	0.1433 (16)	0.056*
H85C	0.752 (5)	0.1109 (19)	0.1504 (16)	0.056*
C45	0.4654 (2)	0.02944 (8)	0.21077 (7)	0.0255 (4)
H45	0.401 (3)	0.0453 (14)	0.1860 (12)	0.031*
O45	0.48757 (16)	0.06453 (6)	0.24773 (5)	0.0255 (3)
C55	0.3986 (2)	−0.01891 (8)	0.22850 (8)	0.0269 (4)
H55	0.438 (3)	−0.0338 (14)	0.2539 (13)	0.032*
O55	0.39535 (16)	−0.05900 (6)	0.19463 (6)	0.0290 (3)
C65	0.2669 (2)	−0.00566 (10)	0.23901 (9)	0.0321 (4)
H65A	0.223 (4)	−0.0035 (15)	0.2149 (14)	0.039*
H65B	0.266 (4)	0.0281 (15)	0.2544 (13)	0.039*
O65	0.2165 (2)	−0.04490 (9)	0.26706 (9)	0.0461 (5)
C95	0.0947 (4)	−0.0333 (2)	0.27788 (19)	0.0659 (11)
H95A	0.079 (6)	−0.001 (2)	0.306 (2)	0.079*
H95B	0.054 (6)	−0.066 (2)	0.294 (2)	0.079*
H95C	0.045 (6)	−0.029 (2)	0.247 (2)	0.079*
C16	0.4597 (2)	0.11758 (8)	0.23940 (7)	0.0249 (3)
H16	0.456 (3)	0.1231 (13)	0.2090 (12)	0.030*
C26	0.5505 (2)	0.15363 (8)	0.26341 (7)	0.0255 (4)
H26	0.534 (3)	0.1880 (14)	0.2516 (12)	0.031*
O26	0.67205 (16)	0.13904 (7)	0.25218 (6)	0.0309 (3)
C76	0.7420 (3)	0.18060 (12)	0.23432 (13)	0.0430 (6)
H76A	0.826 (4)	0.1692 (18)	0.2238 (15)	0.052*
H76B	0.695 (4)	0.2001 (18)	0.2078 (16)	0.052*
H76C	0.752 (4)	0.2077 (18)	0.2552 (16)	0.052*
C36	0.5351 (2)	0.15451 (8)	0.31447 (7)	0.0248 (3)
H36	0.562 (3)	0.1261 (14)	0.3224 (12)	0.030*
O36	0.60732 (17)	0.19656 (7)	0.33169 (6)	0.0317 (3)
C86	0.6955 (3)	0.18058 (13)	0.36401 (13)	0.0459 (7)
H86A	0.756 (5)	0.1556 (19)	0.3559 (16)	0.055*
H86B	0.739 (5)	0.2174 (19)	0.3700 (16)	0.055*
H86C	0.652 (5)	0.1545 (18)	0.3915 (16)	0.055*
C46	0.4012 (2)	0.16419 (8)	0.32603 (7)	0.0238 (3)
H46	0.379 (3)	0.2016 (13)	0.3147 (12)	0.029*
O46	0.38733 (16)	0.16030 (6)	0.37416 (5)	0.0269 (3)
C56	0.3211 (2)	0.12437 (8)	0.30150 (7)	0.0246 (3)
H56	0.348 (3)	0.0867 (13)	0.3142 (12)	0.030*
O56	0.33866 (15)	0.12982 (6)	0.25355 (5)	0.0257 (3)
C66	0.1857 (2)	0.13081 (9)	0.31058 (8)	0.0291 (4)
H66A	0.171 (4)	0.1182 (15)	0.3403 (13)	0.035*
H66B	0.141 (4)	0.1077 (14)	0.2920 (13)	0.035*
O66	0.15337 (17)	0.18388 (8)	0.30481 (7)	0.0345 (4)
C96	0.0293 (3)	0.19348 (16)	0.31654 (11)	0.0453 (7)
H96A	0.024 (5)	0.1892 (18)	0.3485 (17)	0.054*
H96B	−0.017 (5)	0.1685 (19)	0.3009 (17)	0.054*
H96C	0.012 (5)	0.2279 (19)	0.3098 (16)	0.054*
C17	0.3140 (2)	0.19876 (9)	0.39502 (7)	0.0291 (4)
H17	0.301 (4)	0.2256 (15)	0.3750 (13)	0.035*
C27	0.3784 (3)	0.22142 (10)	0.43628 (8)	0.0340 (5)
H27	0.325 (4)	0.2478 (16)	0.4462 (14)	0.041*
O27	0.4971 (2)	0.23997 (9)	0.42634 (7)	0.0397 (4)
C77	0.4961 (4)	0.28669 (15)	0.40013 (15)	0.0547 (9)
H77A	0.5803	0.2979	0.3943	0.066*
H77B	0.4528	0.3143	0.4167	0.066*
H77C	0.4544	0.2801	0.3714	0.066*
H77aa	0.552 (6)	0.282 (2)	0.404 (2)	0.066*
H77bb	0.520 (5)	0.322 (2)	0.4362 (18)	0.066*
C37	0.3901 (2)	0.18192 (13)	0.47384 (9)	0.0365 (5)
H37	0.430 (4)	0.1499 (17)	0.4679 (15)	0.044*
O37	0.4259 (3)	0.21019 (11)	0.51430 (8)	0.0377 (5)	0.84
C87	0.5507 (4)	0.20468 (18)	0.52623 (14)	0.0484 (8)	0.84
H87A	0.5673	0.2248	0.5537	0.058*	0.84
H87B	0.6022	0.2178	0.5016	0.058*	0.84
H87C	0.5691	0.1676	0.5316	0.058*	0.84
H87aa	0.496 (6)	0.243 (2)	0.550 (2)	0.058*	0.84
H87bb	0.633 (6)	0.227 (2)	0.490 (2)	0.058*	0.84
H87cc	0.564 (7)	0.148 (3)	0.525 (3)	0.058*	0.84
O37a	0.4571 (9)	0.1827 (4)	0.5105 (3)	0.0229 (16)	0.16
C87a	0.569 (3)	0.161 (2)	0.5161 (12)	0.11 (3)	0.16
H87D	0.5995	0.1697	0.5462	0.137*	0.16
H87E	0.6246	0.1748	0.4932	0.137*	0.16
H87F	0.5624	0.1229	0.5130	0.137*	0.16
H87dd	0.71 (5)	0.12 (2)	0.57 (2)	0.137*	0.16
C47	0.2676 (2)	0.15543 (10)	0.48365 (8)	0.0290 (4)
H47	0.213 (4)	0.1785 (15)	0.4982 (13)	0.035*
O47	0.29095 (17)	0.11269 (8)	0.51371 (6)	0.0324 (3)
C57	0.2061 (2)	0.13663 (10)	0.44043 (8)	0.0293 (4)
H57	0.249 (4)	0.1087 (15)	0.4290 (13)	0.035*
O57	0.19926 (17)	0.17895 (7)	0.40858 (6)	0.0313 (3)
C67	0.0756 (3)	0.11863 (12)	0.44685 (9)	0.0372 (5)
H67A	0.041 (4)	0.1113 (16)	0.4182 (15)	0.045*
H67B	0.077 (4)	0.0831 (17)	0.4649 (14)	0.045*
O67	0.0102 (2)	0.15866 (11)	0.46963 (8)	0.0464 (5)
C97	−0.1148 (3)	0.1450 (3)	0.47612 (14)	0.0657 (12)
H97A	−0.155 (6)	0.134 (2)	0.447 (2)	0.079*
H97B	−0.167 (6)	0.178 (2)	0.489 (2)	0.079*
H97C	−0.121 (6)	0.104 (2)	0.496 (2)	0.079*
W1	0.8330 (10)	0.8005 (4)	0.1253 (4)	0.052 (2)	0.27
W2	0.0445 (10)	0.7495 (4)	0.0880 (3)	0.057 (2)	0.30
O1A	0.7047 (6)	0.04788 (18)	0.38411 (18)	0.0490 (10)	0.52
C2A	0.811 (3)	0.0295 (12)	0.3536 (8)	0.124 (9)	0.52
HA21	0.887 (17)	0.060 (5)	0.350 (6)	0.149*	0.52
HA22	0.856 (17)	0.011 (7)	0.380 (5)	0.149*	0.52
C3A	0.7622 (10)	0.0122 (5)	0.3116 (3)	0.067 (2)	0.52
HA31	0.8286	−0.0020	0.2924	0.080*	0.52
HA32	0.7237	0.0419	0.2955	0.080*	0.52
C4A	0.658 (2)	−0.0344 (7)	0.3217 (8)	0.114 (9)	0.52
HA41	0.6277	−0.0492	0.2930	0.137*	0.52
HA42	0.6948	−0.0630	0.3398	0.137*	0.52
C5A	0.5624 (8)	−0.0101 (3)	0.3458 (3)	0.0570 (18)	0.52
HA51	0.513 (9)	−0.047 (3)	0.352 (3)	0.068*	0.52
HA52	0.552 (10)	0.030 (3)	0.333 (3)	0.068*	0.52
C6A	0.6076 (7)	0.0100 (2)	0.3900 (2)	0.0456 (12)	0.52
O7A	0.6568 (7)	−0.03546 (18)	0.41294 (19)	0.0637 (16)	0.52
C8A	0.7058 (10)	−0.0253 (4)	0.4567 (3)	0.061 (2)	0.52
HA81	0.716 (11)	−0.058 (4)	0.479 (3)	0.073*	0.52
HA82	0.795 (9)	−0.006 (4)	0.436 (4)	0.073*	0.52
C9A	0.6112 (9)	0.0004 (3)	0.4895 (3)	0.061 (2)	0.52
HA91	0.6512	0.0088	0.5186	0.074*	0.52
HA92	0.5433	−0.0242	0.4955	0.074*	0.52
C10A	0.5603 (11)	0.0518 (4)	0.4676 (4)	0.065 (3)	0.52
HA101	0.639 (9)	0.069 (4)	0.454 (4)	0.077*	0.52
HA102	0.489 (9)	0.065 (4)	0.492 (3)	0.077*	0.52
C11A	0.524 (3)	0.0326 (11)	0.4165 (10)	0.148 (11)	0.52
HA111	0.4548	0.0077	0.4194	0.177*	0.52
HA112	0.4923	0.0636	0.4002	0.177*	0.52
O1B	0.6840 (6)	−0.0384 (2)	0.3704 (2)	0.0531 (12)	0.48
C2B	0.6675 (9)	−0.0292 (6)	0.3178 (3)	0.051 (3)	0.48
HB21	0.6326	−0.0610	0.3037	0.061*	0.48
HB22	0.6106	0.0003	0.3125	0.061*	0.48
C3B	0.7825 (9)	−0.0179 (4)	0.2986 (3)	0.061 (2)	0.48
HB31	0.7762	−0.0167	0.2653	0.074*	0.48
HB32	0.8427	−0.0452	0.3069	0.074*	0.48
C4B	0.8217 (12)	0.0350 (4)	0.3169 (4)	0.064 (2)	0.48
HB41	0.9036	0.0445	0.3053	0.077*	0.48
HB42	0.7628	0.0625	0.3078	0.077*	0.48
C5B	0.8245 (18)	0.0301 (4)	0.3653 (5)	0.057 (3)	0.48
HB51	0.8421	0.0654	0.3775	0.069*	0.48
HB52	0.8961	0.0079	0.3727	0.069*	0.48
C6B	0.7224 (6)	0.0096 (3)	0.3910 (2)	0.0445 (13)	0.48
O7B	0.6307 (6)	0.0479 (2)	0.38541 (19)	0.0492 (11)	0.48
C8B	0.5153 (7)	0.0368 (4)	0.4132 (5)	0.047 (2)	0.48
HB81	0.476 (9)	0.075 (3)	0.408 (3)	0.057*	0.48
HB82	0.472 (9)	0.005 (3)	0.395 (3)	0.057*	0.48
C9B	0.5329 (12)	0.0298 (5)	0.4575 (4)	0.065 (3)	0.48
HB91	0.4540	0.0217	0.4723	0.078*	0.48
HB92	0.5658	0.0623	0.4711	0.078*	0.48
C10B	0.6241 (9)	−0.0159 (5)	0.4649 (4)	0.064 (2)	0.48
HB101	0.620 (12)	−0.053 (3)	0.461 (4)	0.076*	0.48
HB102	0.645 (12)	−0.031 (5)	0.502 (3)	0.076*	0.48
C11B	0.7409 (9)	−0.0055 (5)	0.4395 (3)	0.063 (2)	0.48
HB111	0.7858	0.0230	0.4549	0.075*	0.48
HB112	0.7925	−0.0373	0.4407	0.075*	0.48

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C11	0.0392 (12)	0.0383 (11)	0.0282 (10)	0.0121 (10)	0.0078 (9)	0.0050 (8)
C21	0.0519 (15)	0.0358 (11)	0.0231 (9)	0.0081 (10)	0.0085 (10)	0.0005 (8)
O21	0.0479 (15)	0.0326 (10)	0.0302 (10)	−0.0012 (11)	−0.0067 (11)	−0.0060 (7)
C71	0.062 (2)	0.0405 (15)	0.0406 (16)	0.0007 (15)	−0.0045 (15)	−0.0154 (13)
O21a	0.025 (6)	0.032 (6)	0.017 (5)	−0.018 (5)	0.002 (5)	−0.004 (4)
C71a	0.045 (10)	0.022 (6)	0.019 (6)	0.000 (6)	0.006 (6)	−0.006 (5)
C31	0.0386 (12)	0.0323 (10)	0.0259 (9)	0.0058 (9)	0.0041 (9)	0.0008 (8)
O31	0.0416 (10)	0.0453 (10)	0.0283 (8)	0.0088 (8)	0.0010 (7)	0.0031 (7)
C81	0.0414 (14)	0.0494 (15)	0.0412 (14)	0.0052 (12)	−0.0073 (12)	−0.0043 (12)
C41	0.0366 (11)	0.0339 (10)	0.0259 (9)	0.0024 (9)	0.0045 (9)	0.0022 (8)
O41	0.0449 (10)	0.0306 (8)	0.0352 (9)	0.0026 (7)	0.0085 (8)	−0.0002 (7)
C51	0.0385 (13)	0.0457 (13)	0.0275 (10)	0.0013 (10)	0.0029 (9)	0.0038 (9)
O51	0.0334 (9)	0.0469 (10)	0.0360 (9)	0.0085 (8)	0.0060 (7)	0.0071 (8)
C61	0.0451 (15)	0.0541 (16)	0.0323 (12)	−0.0032 (13)	−0.0024 (11)	0.0013 (11)
O61	0.0441 (11)	0.0625 (14)	0.0360 (10)	−0.0112 (10)	−0.0016 (9)	0.0030 (9)
C91	0.0492 (17)	0.0473 (15)	0.0444 (15)	−0.0060 (13)	−0.0005 (13)	−0.0054 (12)
C12	0.0461 (15)	0.0357 (11)	0.0346 (12)	−0.0010 (10)	0.0038 (11)	−0.0020 (9)
C22	0.0444 (14)	0.0338 (11)	0.0315 (10)	0.0015 (10)	0.0059 (10)	0.0011 (8)
O22	0.0522 (12)	0.0455 (10)	0.0267 (8)	0.0070 (9)	0.0085 (8)	0.0005 (7)
C72	0.0592 (19)	0.0469 (15)	0.0343 (12)	0.0135 (14)	0.0182 (13)	0.0065 (11)
C32	0.0448 (13)	0.0369 (11)	0.0269 (10)	0.0006 (10)	0.0049 (9)	−0.0003 (8)
O32	0.0570 (13)	0.0521 (11)	0.0312 (9)	0.0155 (10)	0.0050 (9)	0.0041 (8)
C82	0.060 (2)	0.115 (4)	0.0489 (19)	0.037 (3)	−0.0116 (18)	−0.017 (2)
C42	0.0554 (17)	0.0383 (12)	0.0281 (10)	0.0045 (12)	0.0022 (11)	−0.0065 (9)
O42	0.0765 (16)	0.0336 (9)	0.0290 (8)	0.0101 (10)	0.0151 (10)	−0.0015 (7)
C52	0.067 (2)	0.0490 (16)	0.0314 (12)	0.0073 (15)	0.0037 (13)	−0.0030 (11)
O52	0.0567 (14)	0.0539 (12)	0.0400 (11)	0.0085 (11)	−0.0085 (10)	−0.0104 (9)
C62	0.082 (3)	0.074 (3)	0.0392 (16)	0.015 (2)	−0.0046 (18)	−0.0010 (16)
O62	0.069 (3)	0.076 (3)	0.054 (2)	0.014 (2)	−0.010 (2)	0.0132 (19)
C92	0.104 (7)	0.101 (6)	0.084 (5)	−0.018 (5)	−0.043 (5)	0.033 (5)
O62a	0.118 (15)	0.23 (3)	0.123 (15)	−0.005 (17)	−0.055 (13)	0.084 (17)
C92a	0.24 (6)	1.2 (4)	0.22 (8)	0.28 (13)	−0.08 (6)	0.24 (14)
C13	0.072 (2)	0.0326 (11)	0.0262 (10)	0.0075 (12)	0.0098 (12)	−0.0010 (8)
C23	0.0658 (19)	0.0326 (10)	0.0242 (9)	0.0105 (12)	−0.0015 (11)	−0.0040 (8)
O23	0.0785 (17)	0.0445 (11)	0.0303 (9)	0.0184 (11)	−0.0147 (10)	−0.0134 (8)
C73	0.085 (3)	0.071 (3)	0.055 (2)	0.030 (2)	−0.035 (2)	−0.0242 (19)
C33	0.0503 (14)	0.0322 (10)	0.0223 (9)	0.0052 (10)	−0.0045 (9)	−0.0052 (7)
O33	0.0437 (11)	0.0420 (10)	0.0352 (9)	0.0007 (8)	−0.0088 (8)	−0.0045 (7)
C83	0.0522 (19)	0.0498 (17)	0.065 (2)	−0.0161 (15)	0.0003 (17)	−0.0028 (16)
C43	0.0430 (12)	0.0275 (9)	0.0217 (8)	0.0028 (8)	0.0037 (8)	−0.0017 (7)
O43	0.0322 (7)	0.0236 (6)	0.0213 (6)	−0.0005 (5)	0.0008 (5)	−0.0035 (5)
C53	0.0468 (14)	0.0319 (10)	0.0294 (10)	0.0014 (10)	0.0137 (10)	−0.0015 (8)
O53	0.0718 (15)	0.0331 (8)	0.0292 (8)	−0.0008 (9)	0.0172 (9)	−0.0010 (7)
C63	0.0376 (13)	0.0407 (12)	0.0402 (13)	−0.0043 (10)	0.0099 (11)	0.0013 (10)
O63	0.0490 (11)	0.0356 (8)	0.0343 (8)	−0.0067 (8)	0.0103 (8)	−0.0030 (7)
C93	0.0535 (17)	0.0395 (13)	0.0372 (12)	−0.0045 (12)	0.0087 (12)	0.0022 (10)
C14	0.0235 (8)	0.0221 (7)	0.0234 (8)	0.0001 (6)	−0.0007 (7)	−0.0029 (6)
C24	0.0250 (9)	0.0250 (8)	0.0269 (8)	0.0031 (7)	0.0015 (7)	−0.0006 (7)
O24	0.0230 (7)	0.0281 (7)	0.0417 (9)	0.0029 (6)	0.0012 (6)	0.0064 (6)
C74	0.0283 (10)	0.0320 (10)	0.0362 (11)	0.0064 (8)	0.0013 (9)	0.0051 (8)
C34	0.0273 (10)	0.0273 (9)	0.0320 (10)	0.0039 (7)	0.0043 (8)	0.0026 (7)
O34	0.0508 (12)	0.0468 (11)	0.0516 (12)	0.0152 (10)	0.0251 (10)	0.0206 (10)
C84	0.0333 (15)	0.091 (3)	0.082 (3)	0.0055 (17)	0.0114 (17)	0.046 (3)
C44	0.0326 (10)	0.0218 (8)	0.0255 (8)	0.0010 (7)	−0.0040 (8)	−0.0030 (6)
O44	0.0319 (8)	0.0223 (6)	0.0282 (7)	0.0027 (6)	−0.0063 (6)	−0.0022 (5)
C54	0.0251 (9)	0.0234 (8)	0.0354 (10)	−0.0014 (7)	−0.0035 (8)	0.0005 (7)
O54	0.0238 (7)	0.0235 (6)	0.0337 (8)	−0.0031 (5)	−0.0048 (6)	0.0013 (5)
C64	0.0294 (11)	0.0333 (11)	0.0690 (19)	−0.0059 (9)	−0.0164 (12)	0.0158 (12)
O64	0.0227 (8)	0.0419 (10)	0.106 (2)	−0.0017 (8)	0.0055 (11)	0.0186 (12)
C94	0.0256 (13)	0.0393 (15)	0.168 (6)	−0.0017 (11)	−0.007 (2)	0.016 (2)
C15	0.0313 (10)	0.0233 (8)	0.0277 (9)	0.0008 (7)	−0.0042 (8)	−0.0014 (7)
C25	0.0311 (10)	0.0261 (8)	0.0272 (9)	0.0034 (7)	−0.0006 (8)	−0.0007 (7)
O25	0.0341 (9)	0.0324 (8)	0.0309 (8)	0.0025 (7)	0.0023 (7)	−0.0053 (6)
C75	0.0488 (16)	0.0339 (11)	0.0351 (12)	0.0037 (11)	0.0044 (11)	−0.0079 (9)
C35	0.0305 (10)	0.0246 (8)	0.0297 (9)	0.0008 (7)	0.0012 (8)	−0.0005 (7)
O35	0.0375 (9)	0.0280 (7)	0.0402 (9)	−0.0022 (7)	0.0087 (8)	0.0000 (7)
C85	0.0389 (14)	0.0413 (13)	0.0603 (18)	−0.0101 (11)	0.0125 (14)	−0.0078 (13)
C45	0.0279 (9)	0.0240 (8)	0.0246 (8)	0.0015 (7)	−0.0010 (7)	0.0005 (6)
O45	0.0300 (7)	0.0220 (6)	0.0246 (6)	0.0012 (5)	−0.0015 (6)	0.0015 (5)
C55	0.0291 (10)	0.0253 (8)	0.0264 (9)	0.0003 (7)	−0.0015 (7)	−0.0008 (7)
O55	0.0294 (7)	0.0257 (6)	0.0320 (7)	0.0012 (6)	−0.0042 (6)	−0.0023 (6)
C65	0.0299 (11)	0.0316 (10)	0.0348 (11)	−0.0018 (8)	0.0008 (9)	−0.0014 (8)
O65	0.0411 (11)	0.0443 (10)	0.0529 (12)	−0.0083 (9)	0.0075 (10)	0.0086 (9)
C95	0.0411 (18)	0.078 (3)	0.079 (3)	−0.0141 (18)	0.0112 (18)	0.017 (2)
C16	0.0275 (9)	0.0238 (8)	0.0235 (8)	0.0009 (7)	0.0003 (7)	0.0020 (6)
C26	0.0265 (9)	0.0218 (7)	0.0282 (9)	0.0010 (7)	0.0013 (7)	0.0021 (6)
O26	0.0259 (7)	0.0298 (7)	0.0370 (8)	−0.0002 (6)	0.0047 (6)	0.0027 (6)
C76	0.0295 (12)	0.0394 (12)	0.0600 (17)	−0.0073 (10)	0.0071 (12)	0.0075 (12)
C36	0.0240 (9)	0.0243 (8)	0.0261 (8)	0.0008 (7)	−0.0024 (7)	0.0004 (6)
O36	0.0303 (8)	0.0304 (7)	0.0345 (8)	−0.0048 (6)	−0.0059 (7)	−0.0014 (6)
C86	0.0338 (13)	0.0475 (14)	0.0564 (17)	0.0010 (11)	−0.0202 (13)	−0.0080 (13)
C46	0.0257 (9)	0.0235 (8)	0.0221 (8)	0.0009 (6)	−0.0012 (7)	0.0019 (6)
O46	0.0312 (8)	0.0275 (7)	0.0221 (6)	0.0047 (6)	−0.0017 (6)	0.0024 (5)
C56	0.0267 (9)	0.0242 (8)	0.0229 (8)	0.0007 (7)	−0.0008 (7)	0.0022 (6)
O56	0.0262 (7)	0.0280 (7)	0.0230 (6)	0.0027 (5)	−0.0019 (5)	0.0018 (5)
C66	0.0255 (9)	0.0319 (9)	0.0298 (9)	−0.0023 (8)	−0.0006 (8)	0.0014 (8)
O66	0.0271 (8)	0.0381 (8)	0.0382 (9)	0.0070 (7)	0.0027 (7)	0.0088 (7)
C96	0.0299 (12)	0.0640 (19)	0.0420 (14)	0.0144 (12)	0.0034 (10)	0.0090 (13)
C17	0.0350 (11)	0.0290 (9)	0.0232 (8)	0.0041 (8)	0.0001 (8)	0.0000 (7)
C27	0.0402 (12)	0.0351 (10)	0.0267 (9)	−0.0017 (9)	0.0004 (9)	−0.0028 (8)
O27	0.0444 (11)	0.0431 (10)	0.0317 (8)	−0.0126 (9)	0.0028 (8)	−0.0010 (7)
C77	0.066 (2)	0.0431 (15)	0.0554 (18)	−0.0158 (16)	0.0001 (18)	0.0048 (13)
C37	0.0301 (11)	0.0520 (14)	0.0274 (10)	−0.0012 (10)	−0.0026 (9)	0.0067 (10)
O37	0.0418 (12)	0.0429 (12)	0.0285 (9)	−0.0064 (11)	−0.0073 (9)	−0.0005 (9)
C87	0.0441 (18)	0.058 (2)	0.0434 (17)	−0.0103 (16)	−0.0121 (15)	0.0009 (15)
O37a	0.025 (4)	0.025 (4)	0.019 (4)	0.004 (3)	0.003 (3)	−0.010 (3)
C87a	0.034 (11)	0.22 (6)	0.09 (2)	0.07 (2)	−0.032 (14)	−0.11 (3)
C47	0.0278 (10)	0.0342 (10)	0.0251 (9)	0.0028 (8)	−0.0014 (8)	0.0026 (7)
O47	0.0320 (8)	0.0407 (9)	0.0244 (7)	0.0111 (7)	0.0046 (6)	0.0060 (6)
C57	0.0278 (10)	0.0354 (10)	0.0246 (9)	0.0032 (8)	0.0009 (8)	0.0016 (7)
O57	0.0295 (8)	0.0381 (8)	0.0263 (7)	0.0075 (7)	−0.0004 (6)	0.0048 (6)
C67	0.0317 (11)	0.0505 (14)	0.0293 (10)	−0.0014 (10)	−0.0021 (9)	0.0006 (10)
O67	0.0286 (9)	0.0648 (14)	0.0460 (11)	0.0070 (9)	0.0034 (8)	−0.0009 (10)
C97	0.0311 (14)	0.119 (4)	0.0466 (18)	0.0037 (19)	0.0023 (13)	0.004 (2)
W1	0.059 (5)	0.040 (4)	0.057 (5)	−0.002 (4)	0.002 (4)	−0.005 (4)
W2	0.062 (5)	0.060 (5)	0.049 (4)	0.002 (4)	0.008 (4)	0.017 (4)
O1A	0.049 (3)	0.039 (2)	0.059 (3)	0.0054 (19)	−0.009 (2)	−0.0101 (19)
C2A	0.086 (12)	0.19 (2)	0.094 (15)	0.026 (12)	0.035 (11)	0.007 (12)
C3A	0.065 (5)	0.079 (6)	0.057 (4)	0.027 (5)	−0.010 (4)	−0.024 (4)
C4A	0.151 (17)	0.059 (7)	0.132 (16)	−0.019 (8)	−0.072 (13)	−0.024 (8)
C5A	0.063 (4)	0.048 (3)	0.060 (4)	−0.007 (3)	−0.027 (3)	0.010 (3)
C6A	0.056 (4)	0.035 (2)	0.046 (3)	0.004 (2)	−0.006 (3)	0.006 (2)
O7A	0.095 (4)	0.037 (2)	0.059 (3)	0.011 (2)	−0.040 (3)	−0.0004 (19)
C8A	0.071 (6)	0.058 (4)	0.053 (4)	0.027 (4)	−0.026 (4)	−0.008 (3)
C9A	0.065 (5)	0.062 (4)	0.057 (4)	0.021 (4)	−0.021 (4)	−0.010 (3)
C10A	0.065 (5)	0.051 (5)	0.078 (6)	0.020 (4)	−0.004 (4)	−0.008 (4)
C11A	0.131 (18)	0.140 (19)	0.17 (2)	−0.059 (15)	−0.064 (16)	0.063 (17)
O1B	0.051 (3)	0.047 (2)	0.061 (3)	0.001 (2)	−0.009 (2)	−0.002 (2)
C2B	0.039 (4)	0.080 (8)	0.035 (3)	0.029 (4)	−0.013 (3)	−0.015 (4)
C3B	0.070 (5)	0.071 (5)	0.043 (3)	0.016 (4)	−0.014 (4)	0.002 (4)
C4B	0.081 (7)	0.050 (4)	0.062 (5)	0.018 (4)	−0.002 (5)	−0.001 (4)
C5B	0.080 (8)	0.036 (3)	0.056 (6)	0.007 (4)	0.029 (5)	−0.002 (3)
C6B	0.042 (3)	0.049 (3)	0.043 (3)	0.004 (2)	−0.006 (2)	0.003 (2)
O7B	0.045 (3)	0.050 (3)	0.052 (3)	0.010 (2)	−0.001 (2)	0.009 (2)
C8B	0.018 (3)	0.037 (3)	0.087 (7)	0.008 (2)	0.000 (3)	0.016 (4)
C9B	0.071 (6)	0.060 (5)	0.064 (6)	0.031 (5)	0.019 (5)	0.025 (5)
C10B	0.054 (5)	0.071 (6)	0.066 (6)	0.013 (4)	0.008 (4)	0.027 (5)
C11B	0.049 (4)	0.091 (7)	0.048 (4)	0.024 (4)	0.006 (4)	0.022 (4)

Geometric parameters (Å, º)

C11—O47	1.404 (3)	C85—H85A	1.02 (5)
C11—O51	1.408 (4)	C85—H85B	0.98 (5)
C11—C21	1.530 (4)	C85—H85C	1.10 (5)
C11—H11	0.97 (4)	C45—O45	1.436 (3)
C21—O21a	1.088 (12)	C45—C55	1.527 (3)
C21—O21	1.453 (4)	C45—H45	1.10 (4)
C21—C31	1.514 (4)	O45—C16	1.410 (3)
C21—H21	0.97 (4)	C55—O55	1.434 (3)
O21—C71	1.414 (4)	C55—C65	1.513 (4)
C71—H71A	0.9800	C55—H55	0.95 (4)
C71—H71B	0.9800	C65—O65	1.414 (3)
C71—H71C	0.9800	C65—H65A	0.86 (4)
C71—H71aa	1.15 (8)	C65—H65B	0.98 (4)
C71—H71bb	1.34 (6)	O65—C95	1.401 (5)
C71—H71cc	1.38 (6)	C95—H95A	1.20 (6)
O21a—C71a	1.47 (2)	C95—H95B	1.06 (6)
C71a—H71aa	0.07 (9)	C95—H95C	1.07 (6)
C71a—H71D	0.9800	C16—O56	1.423 (3)
C71a—H71E	0.9800	C16—C26	1.529 (3)
C71a—H71F	0.9800	C16—H16	0.91 (4)
C31—O31	1.422 (3)	C26—O26	1.420 (3)
C31—C41	1.519 (4)	C26—C36	1.523 (4)
C31—H31	0.88 (4)	C26—H26	0.96 (4)
O31—C81	1.409 (4)	O26—C76	1.411 (3)
C81—H81A	0.78 (5)	C76—H76A	1.01 (5)
C81—H81B	1.12 (5)	C76—H76B	1.06 (5)
C81—H81C	1.01 (5)	C76—H76C	0.93 (5)
C41—O41	1.438 (3)	C36—O36	1.427 (3)
C41—C51	1.529 (4)	C36—C46	1.524 (3)
C41—H41	0.80 (4)	C36—H36	0.82 (4)
O41—C12	1.402 (4)	O36—C86	1.419 (4)
C51—O51	1.453 (4)	C86—H86A	0.95 (5)
C51—C61	1.513 (5)	C86—H86B	1.07 (5)
C51—H51	1.02 (4)	C86—H86C	1.16 (5)
C61—O61	1.422 (4)	C46—O46	1.438 (3)
C61—H61A	0.92 (5)	C46—C56	1.526 (3)
C61—H61B	0.98 (5)	C46—H46	1.04 (3)
O61—C91	1.406 (4)	O46—C17	1.410 (3)
C91—H91A	0.98 (5)	C56—O56	1.441 (3)
C91—H91B	1.06 (5)	C56—C66	1.514 (3)
C91—H91C	0.97 (5)	C56—H56	1.08 (3)
C12—O52	1.418 (4)	C66—O66	1.410 (3)
C12—C22	1.529 (4)	C66—H66A	0.95 (4)
C12—H12	1.05 (5)	C66—H66B	0.95 (4)
C22—O22	1.415 (4)	O66—C96	1.422 (3)
C22—C32	1.533 (4)	C96—H96A	0.96 (5)
C22—H22	1.04 (4)	C96—H96B	0.94 (5)
O22—C72	1.420 (4)	C96—H96C	0.92 (5)
C72—H72A	0.94 (5)	C17—O57	1.411 (3)
C72—H72B	1.09 (5)	C17—C27	1.525 (4)
C72—H72C	0.94 (5)	C17—H17	0.92 (4)
C32—O32	1.425 (4)	C27—O27	1.412 (4)
C32—C42	1.527 (4)	C27—C37	1.508 (4)
C32—H32	1.02 (4)	C27—H27	0.94 (4)
O32—C82	1.400 (5)	O27—C77	1.424 (5)
C82—H82A	0.94 (7)	C77—H77A	0.9800
C82—H82B	0.91 (7)	C77—H77B	0.9800
C82—H82C	1.08 (7)	C77—H77C	0.9800
C42—O42	1.436 (4)	C77—H77aa	0.64 (6)
C42—C52	1.523 (5)	C77—H77bb	1.42 (5)
C42—H42	1.01 (5)	C37—O37a	1.310 (10)
O42—C13	1.422 (4)	C37—O37	1.453 (4)
C52—O52	1.467 (5)	C37—C47	1.528 (4)
C52—C62	1.515 (5)	C37—H37	0.94 (5)
C52—H52	0.78 (5)	O37—C87	1.417 (5)
O52—H52	1.18 (5)	C87—H87A	0.9800
C62—O62a	1.38 (3)	C87—H87B	0.9800
C62—O62	1.447 (7)	C87—H87C	0.9800
C62—H52	1.57 (5)	C87—H87aa	1.34 (6)
C62—H62A	0.9900	C87—H87bb	1.51 (6)
C62—H62B	0.9900	C87—H87cc	1.45 (8)
C62—H62	1.56 (9)	O37a—C87a	1.35 (2)
O62—C92	1.394 (9)	C87a—H87cc	0.43 (12)
O62—H92bb	1.45 (12)	C87a—H87D	0.9800
C92—H92A	0.9800	C87a—H87E	0.9800
C92—H92B	0.9800	C87a—H87F	0.9800
C92—H92C	0.9800	C47—O47	1.432 (3)
C92—H92bb	1.26 (11)	C47—C57	1.525 (4)
O62a—C92a	1.61 (5)	C47—H47	0.95 (4)
C92a—H92D	0.9800	C57—O57	1.437 (3)
C92a—H92E	0.9800	C57—C67	1.511 (4)
C92a—H92F	0.9800	C57—H57	0.92 (4)
C13—O53	1.419 (4)	C67—O67	1.419 (4)
C13—C23	1.521 (5)	C67—H67A	0.95 (4)
C13—H13	0.90 (5)	C67—H67B	1.05 (4)
C23—O23	1.417 (4)	O67—C97	1.423 (4)
C23—C33	1.523 (4)	C97—H97A	1.00 (7)
C23—H23	1.09 (4)	C97—H97B	1.08 (6)
O23—C73	1.435 (6)	C97—H97C	1.21 (6)
O23—H73C	1.42 (7)	O1A—C6A	1.446 (9)
C73—H73A	0.84 (7)	O1A—C2A	1.54 (2)
C73—H73B	1.10 (6)	C2A—C3A	1.42 (3)
C73—H73C	1.01 (7)	C2A—HA21	1.16 (11)
C33—O33	1.425 (4)	C2A—HA22	1.03 (9)
C33—C43	1.530 (4)	C3A—C4A	1.67 (2)
C33—H33	1.01 (4)	C3A—HA31	0.9900
O33—C83	1.422 (5)	C3A—HA32	0.9900
C83—H83A	0.91 (6)	C4A—C5A	1.41 (2)
C83—H83B	0.97 (6)	C4A—HA41	0.9900
C83—H83C	1.08 (5)	C4A—HA42	0.9900
C43—O43	1.425 (3)	C5A—C6A	1.491 (10)
C43—C53	1.526 (4)	C5A—HA51	1.11 (7)
C43—H43	0.90 (4)	C5A—HA52	1.09 (7)
O43—C14	1.409 (3)	C6A—C11A	1.34 (3)
C53—O53	1.443 (4)	C6A—O7A	1.448 (7)
C53—C63	1.525 (4)	C6A—HB82	1.50 (10)
C53—H53	1.05 (4)	O7A—C8A	1.428 (9)
C63—O63	1.429 (4)	C8A—C9A	1.564 (14)
C63—H63A	0.96 (4)	C8A—HA81	1.08 (7)
C63—H63B	1.05 (5)	C8A—HA82	1.26 (8)
O63—C93	1.420 (4)	C8A—HB101	1.18 (11)
C93—H93A	1.13 (5)	C8A—HB102	1.51 (10)
C93—H93B	1.04 (5)	C9A—C10A	1.565 (13)
C93—H93C	1.11 (5)	C9A—HA91	0.9900
C14—O54	1.415 (3)	C9A—HA92	0.9900
C14—C24	1.529 (3)	C9A—HB102	0.96 (11)
C14—H14	0.91 (3)	C10A—C11A	1.64 (3)
C24—O24	1.417 (3)	C10A—HA101	1.05 (8)
C24—C34	1.525 (3)	C10A—HA102	1.13 (8)
C24—H24	1.03 (4)	C11A—HA111	0.9900
O24—C74	1.428 (3)	C11A—HA112	0.9900
C74—H74A	0.89 (4)	C11A—HB81	1.24 (7)
C74—H74B	0.92 (4)	C11A—HB82	1.11 (8)
C74—H74C	0.95 (4)	O1B—C6B	1.430 (9)
C34—O34	1.432 (3)	O1B—C2B	1.586 (12)
C34—C44	1.515 (3)	C2B—C3B	1.411 (16)
C34—H34	0.98 (4)	C2B—HB21	0.9900
O34—C84	1.395 (6)	C2B—HB22	0.9900
C84—H84A	0.97 (6)	C3B—C4B	1.519 (14)
C84—H84B	1.19 (7)	C3B—HB31	0.9900
C84—H84C	1.33 (6)	C3B—HB32	0.9900
C44—O44	1.431 (3)	C4B—C5B	1.439 (17)
C44—C54	1.530 (4)	C4B—HA21	1.38 (14)
C44—H44	1.01 (4)	C4B—HB41	0.9900
O44—C15	1.407 (3)	C4B—HB42	0.9900
C54—O54	1.436 (3)	C5B—C6B	1.449 (17)
C54—C64	1.513 (4)	C5B—HA21	1.13 (12)
C54—H54	0.99 (4)	C5B—HA22	0.73 (10)
C64—O64	1.418 (5)	C5B—HB51	0.9900
C64—H64A	1.01 (5)	C5B—HB52	0.9900
C64—H64B	1.06 (5)	C6B—O7B	1.411 (9)
O64—C94	1.425 (4)	C6B—C11B	1.503 (12)
C94—H94A	1.13 (7)	C6B—HA22	1.5 (2)
C94—H94B	1.03 (7)	O7B—C8B	1.533 (12)
C94—H94C	0.86 (7)	C8B—C9B	1.339 (18)
C15—O55	1.411 (3)	C8B—HB81	1.09 (7)
C15—C25	1.532 (3)	C8B—HB82	1.09 (8)
C15—H15	0.95 (4)	C9B—C10B	1.552 (13)
C25—O25	1.417 (3)	C9B—HA101	1.54 (8)
C25—C35	1.525 (3)	C9B—HA102	1.46 (8)
C25—H25	0.98 (4)	C9B—HB91	0.9900
O25—C75	1.421 (3)	C9B—HB92	0.9900
C75—H75A	0.78 (5)	C10B—C11B	1.506 (13)
C75—H75B	1.02 (5)	C10B—HA81	1.53 (9)
C75—H75C	0.84 (5)	C10B—HB101	0.96 (8)
C35—O35	1.422 (3)	C10B—HB102	1.20 (8)
C35—C45	1.522 (3)	C11B—HA82	0.60 (9)
C35—H35	0.85 (4)	C11B—HB111	0.9900
O35—C85	1.420 (4)	C11B—HB112	0.9900
O47—C11—O51	112.1 (2)	C15—O55—C55	114.66 (17)
O47—C11—C21	110.2 (2)	O65—C65—C55	109.5 (2)
O51—C11—C21	108.3 (2)	O65—C65—H65A	108 (3)
O47—C11—H11	107 (3)	C55—C65—H65A	112 (3)
O51—C11—H11	107 (3)	O65—C65—H65B	110 (2)
C21—C11—H11	112 (3)	C55—C65—H65B	107 (2)
O21—C21—O21a	26.5 (9)	H65A—C65—H65B	109 (3)
O21a—C21—C31	132.2 (10)	C95—O65—C65	110.8 (3)
O21—C21—C31	105.9 (3)	O65—C95—H95A	117 (3)
O21a—C21—C11	96.4 (9)	O65—C95—H95B	109 (3)
O21—C21—C11	114.1 (2)	H95A—C95—H95B	100 (4)
C31—C21—C11	111.2 (2)	O65—C95—H95C	108 (3)
O21a—C21—H21	100 (3)	H95A—C95—H95C	118 (4)
O21—C21—H21	110 (3)	H95B—C95—H95C	104 (5)
C31—C21—H21	107 (2)	O45—C16—O56	111.12 (17)
C11—C21—H21	108 (3)	O45—C16—C26	110.87 (18)
C71—O21—C21	114.6 (3)	O56—C16—C26	109.54 (17)
O21—C71—H71A	109.5	O45—C16—H16	109 (2)
O21—C71—H71B	109.5	O56—C16—H16	103 (2)
H71A—C71—H71B	109.5	C26—C16—H16	113 (2)
O21—C71—H71C	109.5	O26—C26—C36	109.91 (18)
H71A—C71—H71C	109.5	O26—C26—C16	109.92 (18)
H71B—C71—H71C	109.5	C36—C26—C16	113.54 (18)
O21—C71—H71aa	76 (4)	O26—C26—H26	109 (2)
H71A—C71—H71aa	116.5	C36—C26—H26	109 (2)
H71B—C71—H71aa	33.9	C16—C26—H26	105 (2)
H71C—C71—H71aa	128.6	C76—O26—C26	113.5 (2)
O21—C71—H71bb	99 (2)	O26—C76—H76A	113 (3)
H71A—C71—H71bb	92.4	O26—C76—H76B	112 (3)
H71B—C71—H71bb	134.5	H76A—C76—H76B	110 (4)
H71C—C71—H71bb	25.5	O26—C76—H76C	112 (3)
H71aa—C71—H71bb	151 (5)	H76A—C76—H76C	108 (4)
O21—C71—H71cc	103 (2)	H76B—C76—H76C	102 (4)
H71A—C71—H71cc	33.0	O36—C36—C26	107.77 (18)
H71B—C71—H71cc	82.2	O36—C36—C46	109.24 (18)
H71C—C71—H71cc	138.5	C26—C36—C46	109.41 (17)
H71aa—C71—H71cc	84 (5)	O36—C36—H36	111 (3)
H71bb—C71—H71cc	125 (3)	C26—C36—H36	103 (3)
C21—O21a—C71a	115.6 (13)	C46—C36—H36	115 (3)
O21a—C71a—H71aa	143 (10)	C86—O36—C36	113.7 (2)
O21a—C71a—H71D	109.7	O36—C86—H86A	120 (3)
H71aa—C71a—H71D	103.9	O36—C86—H86B	99 (3)
O21a—C71a—H71E	108.7	H86A—C86—H86B	108 (4)
H71aa—C71a—H71E	72.3	O36—C86—H86C	111 (2)
H71D—C71a—H71E	109.5	H86A—C86—H86C	95 (4)
O21a—C71a—H71F	110.0	H86B—C86—H86C	125 (4)
H71aa—C71a—H71F	42.5	O46—C46—C36	108.24 (17)
H71D—C71a—H71F	109.5	O46—C46—C56	111.49 (18)
H71E—C71a—H71F	109.5	C36—C46—C56	109.65 (17)
O31—C31—C21	106.5 (2)	O46—C46—H46	111.1 (19)
O31—C31—C41	109.1 (2)	C36—C46—H46	107 (2)
C21—C31—C41	113.7 (2)	C56—C46—H46	109 (2)
O31—C31—H31	110 (3)	C17—O46—C46	116.52 (16)
C21—C31—H31	107 (3)	O56—C56—C66	107.18 (18)
C41—C31—H31	110 (3)	O56—C56—C46	109.21 (17)
C81—O31—C31	115.2 (2)	C66—C56—C46	113.84 (18)
O31—C81—H81A	100 (4)	O56—C56—H56	113.3 (19)
O31—C81—H81B	101 (3)	C66—C56—H56	108 (2)
H81A—C81—H81B	123 (4)	C46—C56—H56	105.6 (19)
O31—C81—H81C	104 (3)	C16—O56—C56	113.18 (16)
H81A—C81—H81C	108 (5)	O66—C66—C56	109.13 (19)
H81B—C81—H81C	118 (4)	O66—C66—H66A	113 (2)
O41—C41—C31	104.4 (2)	C56—C66—H66A	107 (2)
O41—C41—C51	113.2 (2)	O66—C66—H66B	114 (2)
C31—C41—C51	112.5 (2)	C56—C66—H66B	110 (2)
O41—C41—H41	109 (3)	H66A—C66—H66B	104 (3)
C31—C41—H41	109 (3)	C66—O66—C96	112.0 (2)
C51—C41—H41	109 (3)	O66—C96—H96A	106 (3)
C12—O41—C41	116.9 (2)	O66—C96—H96B	106 (3)
O51—C51—C61	104.3 (3)	H96A—C96—H96B	112 (4)
O51—C51—C41	108.7 (2)	O66—C96—H96C	108 (3)
C61—C51—C41	115.8 (2)	H96A—C96—H96C	108 (4)
O51—C51—H51	109 (2)	H96B—C96—H96C	115 (4)
C61—C51—H51	113 (2)	O46—C17—O57	112.38 (19)
C41—C51—H51	106 (2)	O46—C17—C27	110.7 (2)
C11—O51—C51	113.7 (2)	O57—C17—C27	108.6 (2)
O61—C61—C51	109.5 (2)	O46—C17—H17	109 (2)
O61—C61—H61A	102 (3)	O57—C17—H17	108 (2)
C51—C61—H61A	110 (3)	C27—C17—H17	108 (2)
O61—C61—H61B	110 (3)	O27—C27—C37	107.5 (2)
C51—C61—H61B	110 (3)	O27—C27—C17	112.6 (2)
H61A—C61—H61B	115 (4)	C37—C27—C17	112.2 (2)
C91—O61—C61	112.6 (3)	O27—C27—H27	113 (3)
O61—C91—H91A	108 (3)	C37—C27—H27	107 (2)
O61—C91—H91B	103 (3)	C17—C27—H27	104 (3)
H91A—C91—H91B	100 (4)	C27—O27—C77	112.8 (3)
O61—C91—H91C	102 (3)	O27—C77—H77A	109.5
H91A—C91—H91C	125 (4)	O27—C77—H77B	109.4
H91B—C91—H91C	117 (4)	H77A—C77—H77B	109.5
O41—C12—O52	111.4 (2)	O27—C77—H77C	109.6
O41—C12—C22	109.7 (3)	H77A—C77—H77C	109.5
O52—C12—C22	107.9 (2)	H77B—C77—H77C	109.5
O41—C12—H12	112 (2)	O27—C77—H77aa	74 (6)
O52—C12—H12	107 (2)	H77A—C77—H77aa	35.4
C22—C12—H12	109 (2)	H77B—C77—H77B	121.3
O22—C22—C12	113.7 (2)	H77C—C77—H77aa	124.7
O22—C22—C32	106.4 (3)	O27—C77—H77bb	97 (2)
C12—C22—C32	112.9 (2)	H77A—C77—H77bb	77.0
O22—C22—H22	107 (2)	H77B—C77—H77bb	42.2
C12—C22—H22	104 (2)	H77C—C77—H77bb	148.1
C32—C22—H22	112 (2)	H77aa—C77—H77bb	79 (6)
C22—O22—C72	114.4 (3)	O37—C37—O37a	32.7 (4)
O22—C72—H72A	113 (3)	O37a—C37—C27	130.5 (5)
O22—C72—H72B	115 (3)	O37—C37—C27	107.5 (3)
H72A—C72—H72B	109 (4)	O37a—C37—C47	109.8 (5)
O22—C72—H72C	88 (3)	O37—C37—C47	107.4 (2)
H72A—C72—H72C	104 (4)	C27—C37—C47	111.3 (2)
H72B—C72—H72C	127 (4)	O37a—C37—H37	85 (3)
O32—C32—C42	107.6 (2)	O37—C37—H37	117 (3)
O32—C32—C22	108.7 (2)	C27—C37—H37	119 (3)
C42—C32—C22	113.6 (3)	C47—C37—H37	93 (3)
O32—C32—H32	100 (2)	C87—O37—C37	114.6 (3)
C42—C32—H32	112 (2)	O37—C87—H87A	109.5
C22—C32—H32	113 (2)	O37—C87—H87B	109.5
C82—O32—C32	116.7 (4)	H87A—C87—H87B	109.5
O32—C82—H82A	84 (4)	O37—C87—H87C	109.5
O32—C82—H82B	104 (5)	H87A—C87—H87C	109.5
H82A—C82—H82B	130 (6)	H87B—C87—H87C	109.5
O32—C82—H82C	96 (4)	O37—C87—H87aa	68 (3)
H82A—C82—H82C	114 (5)	H87A—C87—H87aa	42.9
H82B—C82—H82C	114 (6)	H87B—C87—H87aa	113.6
O42—C42—C52	107.4 (3)	H87C—C87—H87aa	134.9
O42—C42—C32	110.3 (3)	O37—C87—H87bb	111 (2)
C52—C42—C32	108.2 (2)	H87A—C87—H87bb	106.4
O42—C42—H42	111 (3)	H87B—C87—H87bb	3.1
C52—C42—H42	115 (3)	H87C—C87—H87bb	110.5
C32—C42—H42	105 (3)	H87aa—C87—H87bb	112 (3)
C13—O42—C42	114.5 (2)	O37—C87—H87cc	101 (3)
O52—C52—C62	108.2 (4)	H87A—C87—H87cc	121.3
O52—C52—C42	107.3 (3)	H87B—C87—H87cc	105.4
C62—C52—C42	114.3 (3)	H87C—C87—H87cc	12.1
O52—C52—H52	53 (4)	H87aa—C87—H87cc	141 (4)
C62—C52—H52	79 (4)	H87bb—C87—H87cc	107 (4)
C42—C52—H52	81 (4)	C37—O37a—C87a	127.1 (13)
C12—O52—C52	111.6 (3)	O37a—C87a—H87cc	107 (10)
C12—O52—H52	131 (3)	O37a—C87a—H87D	109.5
C52—O52—H52	32 (3)	H87cc—C87a—H87D	68.5
O62—C62—O62a	119.7 (10)	O37a—C87a—H87E	109.6
O62a—C62—C52	103.1 (9)	H87cc—C87a—H87E	141.0
O62—C62—C52	106.7 (4)	H87D—C87a—H87E	109.5
O62a—C62—H52	75 (2)	O37a—C87a—H87F	109.3
O62—C62—H52	115 (2)	H87cc—C87a—H87F	44.7
C52—C62—H52	29 (2)	H87D—C87a—H87F	109.5
O62a—C62—H62A	106.1	H87E—C87a—H87F	109.5
O62—C62—H62A	110.4	O47—C47—C57	111.2 (2)
C52—C62—H62A	110.4	O47—C47—C37	107.4 (2)
H52—C62—H62A	126.0	C57—C47—C37	111.5 (2)
O62a—C62—H62B	9.9	O47—C47—H47	108 (2)
O62—C62—H62B	110.4	C57—C47—H47	107 (2)
C52—C62—H62B	110.4	C37—C47—H47	112 (2)
H52—C62—H62B	81.5	C11—O47—C47	117.60 (19)
H62A—C62—H62B	108.6	O57—C57—C67	105.2 (2)
O62a—C62—H62	62 (3)	O57—C57—C47	109.8 (2)
O62—C62—H62	58 (3)	C67—C57—C47	114.0 (2)
C52—C62—H62	120 (3)	O57—C57—H57	112 (2)
H52—C62—H62	100 (4)	C67—C57—H57	107 (2)
H62A—C62—H62	129.4	C47—C57—H57	109 (2)
H62B—C62—H62	53.0	C17—O57—C57	114.23 (18)
C92—O62—C62	112.0 (6)	O67—C67—C57	108.5 (2)
C92—O62—H92bb	53 (4)	O67—C67—H67A	111 (3)
C62—O62—H92bb	164 (5)	C57—C67—H67A	109 (3)
O62—C92—H92A	109.4	O67—C67—H67B	113 (2)
O62—C92—H92B	109.5	C57—C67—H67B	108 (2)
H92A—C92—H92B	109.5	H67A—C67—H67B	107 (3)
O62—C92—H92C	109.5	C67—O67—C97	111.8 (3)
H92A—C92—H92C	109.5	O67—C97—H97A	112 (4)
H92B—C92—H92C	109.5	O67—C97—H97B	112 (3)
O62—C92—H92bb	66 (5)	H97A—C97—H97B	107 (5)
H92A—C92—H92bb	43.4	O67—C97—H97C	109 (3)
H92B—C92—H92bb	122.7	H97A—C97—H97C	98 (4)
H92C—C92—H92bb	126.3	H97B—C97—H97C	118 (4)
C62—O62a—C92a	89 (4)	C6A—O1A—C2A	114.7 (12)
O62a—C92a—H92D	108.8	C3A—C2A—O1A	109.0 (18)
O62a—C92a—H92E	110.4	C3A—C2A—HA21	114 (9)
H92D—C92a—H92E	109.5	O1A—C2A—HA21	113 (10)
O62a—C92a—H92F	109.2	C3A—C2A—HA22	134 (10)
H92D—C92a—H92F	109.5	O1A—C2A—HA22	93 (10)
H92E—C92a—H92F	109.5	HA21—C2A—HA22	92 (10)
O53—C13—O42	111.7 (3)	C2A—C3A—C4A	108.5 (15)
O53—C13—C23	110.4 (2)	C2A—C3A—HA31	109.9
O42—C13—C23	109.5 (3)	C4A—C3A—HA31	110.0
O53—C13—H13	101 (3)	C2A—C3A—HA32	109.9
O42—C13—H13	108 (3)	C4A—C3A—HA32	110.1
C23—C13—H13	116 (3)	HA31—C3A—HA32	108.4
O23—C23—C13	109.9 (2)	C5A—C4A—C3A	106.5 (11)
O23—C23—C33	111.5 (3)	C5A—C4A—HA41	110.5
C13—C23—C33	112.9 (3)	C3A—C4A—HA41	110.5
O23—C23—H23	108 (2)	C5A—C4A—HA42	110.4
C13—C23—H23	105 (2)	C3A—C4A—HA42	110.4
C33—C23—H23	109 (2)	HA41—C4A—HA42	108.6
C23—O23—C73	114.1 (3)	C4A—C5A—C6A	110.4 (10)
C23—O23—H73C	96 (3)	C4A—C5A—HA51	94 (6)
C73—O23—H73C	41 (3)	C6A—C5A—HA51	109 (5)
O23—C73—H73A	114 (5)	C4A—C5A—HA52	108 (6)
O23—C73—H73B	108 (3)	C6A—C5A—HA52	91 (5)
H73A—C73—H73B	119 (6)	HA52—C5A—HA51	143 (8)
O23—C73—H73C	68 (4)	C11A—C6A—O1A	106.6 (12)
H73A—C73—H73C	126 (6)	C11A—C6A—O7A	108.9 (13)
H73B—C73—H73C	109 (5)	O1A—C6A—O7A	108.7 (6)
O33—C33—C23	108.3 (2)	C11A—C6A—C5A	115.9 (13)
O33—C33—C43	109.9 (2)	O1A—C6A—C5A	111.5 (6)
C23—C33—C43	109.4 (2)	O7A—C6A—C5A	105.1 (5)
O33—C33—H33	115 (2)	C11A—C6A—HB82	46 (3)
C23—C33—H33	107 (2)	O1A—C6A—HB82	143 (4)
C43—C33—H33	107 (2)	O7A—C6A—HB82	105 (4)
C83—O33—C33	115.0 (3)	C5A—C6A—HB82	74 (4)
O33—C83—H83A	111 (3)	C8A—O7A—C6A	114.8 (5)
O33—C83—H83B	102 (3)	O7A—C8A—C9A	113.2 (7)
H83A—C83—H83B	122 (5)	O7A—C8A—HA81	118 (6)
O33—C83—H83C	118 (3)	C9A—C8A—HA81	90 (6)
H83A—C83—H83C	101 (4)	O7A—C8A—HA82	85 (6)
H83B—C83—H83C	103 (4)	C9A—C8A—HA82	131 (5)
O43—C43—C53	112.5 (2)	HA81—C8A—HA82	122 (8)
O43—C43—C33	105.9 (2)	O7A—C8A—HB101	72 (6)
C53—C43—C33	111.1 (2)	C9A—C8A—HB101	70 (5)
O43—C43—H43	111 (3)	HA81—C8A—HB101	63 (8)
C53—C43—H43	114 (3)	HA82—C8A—HB101	155 (8)
C33—C43—H43	102 (3)	O7A—C8A—HB102	129 (5)
C14—O43—C43	117.42 (18)	C9A—C8A—HB102	36 (5)
O53—C53—C63	107.6 (2)	HA81—C8A—HB102	54 (7)
O53—C53—C43	108.3 (2)	HA82—C8A—HB102	145 (7)
C63—C53—C43	115.8 (2)	HB101—C8A—HB102	60 (7)
O53—C53—H53	109 (2)	C8A—C9A—C10A	109.2 (9)
C63—C53—H53	89 (2)	C8A—C9A—HA91	109.8
C43—C53—H53	125 (2)	C10A—C9A—HA91	109.8
C13—O53—C53	114.6 (2)	C8A—C9A—HA92	109.8
O63—C63—C53	114.1 (3)	C10A—C9A—HA92	109.9
O63—C63—H63A	107 (3)	HA91—C9A—HA92	108.3
C53—C63—H63A	106 (3)	C8A—C9A—HB102	69 (6)
O63—C63—H63B	114 (2)	C10A—C9A—HB102	178 (7)
C53—C63—H63B	107 (2)	HA91—C9A—HB102	70.6
H63A—C63—H63B	107 (4)	HA92—C9A—HB102	71.8
C93—O63—C63	113.7 (2)	C9A—C10A—C11A	102.7 (12)
O63—C93—H93A	111 (2)	C9A—C10A—HA101	103 (6)
O63—C93—H93B	108 (3)	C11A—C10A—HA101	88 (6)
H93A—C93—H93B	113 (3)	C9A—C10A—HA102	103 (6)
O63—C93—H93C	109 (2)	C11A—C10A—HA102	122 (6)
H93A—C93—H93C	114 (3)	HA101—C10A—HA102	134 (8)
H93B—C93—H93C	102 (4)	C6A—C11A—C10A	120.2 (18)
O43—C14—O54	112.32 (17)	C6A—C11A—HA111	107.0
O43—C14—C24	109.93 (18)	C10A—C11A—HA111	106.9
O54—C14—C24	107.22 (18)	C6A—C11A—HA112	107.7
O43—C14—H14	108 (2)	C10A—C11A—HA112	107.5
O54—C14—H14	104 (2)	HA111—C11A—HA112	106.8
C24—C14—H14	115 (2)	C6A—C11A—HB81	124 (5)
O24—C24—C34	106.73 (18)	C10A—C11A—HB81	91 (5)
O24—C24—C14	114.08 (19)	HA111—C11A—HB81	105.9
C34—C24—C14	110.93 (18)	HA112—C11A—HB81	17.6
O24—C24—H24	108 (2)	C6A—C11A—HB82	75 (6)
C34—C24—H24	110.9 (19)	C10A—C11A—HB82	148 (6)
C14—C24—H24	106 (2)	HA111—C11A—HB82	41.9
C24—O24—C74	113.50 (18)	HA112—C11A—HB82	92.3
O24—C74—H74A	112 (3)	HB81—C11A—HB82	103 (8)
O24—C74—H74B	106 (2)	C6B—O1B—C2B	109.0 (7)
H74A—C74—H74B	114 (4)	C3B—C2B—O1B	109.0 (7)
O24—C74—H74C	108 (2)	C3B—C2B—HB21	109.9
H74A—C74—H74C	115 (4)	O1B—C2B—HB21	109.8
H74B—C74—H74C	101 (4)	C3B—C2B—HB22	109.9
O34—C34—C44	106.3 (2)	O1B—C2B—HB22	109.9
O34—C34—C24	109.62 (19)	HB21—C2B—HB22	108.3
C44—C34—C24	113.69 (19)	C2B—C3B—C4B	106.8 (9)
O34—C34—H34	110 (2)	C2B—C3B—HB31	110.4
C44—C34—H34	112 (2)	C4B—C3B—HB31	110.4
C24—C34—H34	106 (2)	C2B—C3B—HB32	110.3
C84—O34—C34	114.8 (3)	C4B—C3B—HB32	110.4
O34—C84—H84A	117 (4)	HB31—C3B—HB32	108.6
O34—C84—H84B	103 (3)	C5B—C4B—C3B	106.5 (9)
H84A—C84—H84B	60 (4)	C5B—C4B—HA21	47 (6)
O34—C84—H84C	116 (3)	C3B—C4B—HA21	145 (6)
H84A—C84—H84C	126 (5)	C5B—C4B—HB41	110.8
H84B—C84—H84C	112 (4)	C3B—C4B—HB41	110.4
O44—C44—C34	105.78 (18)	HA21—C4B—HB41	70.6
O44—C44—C54	111.46 (18)	C5B—C4B—HB42	110.2
C34—C44—C54	112.34 (19)	C3B—C4B—HB42	110.4
O44—C44—H44	107 (2)	HA21—C4B—HB42	101.4
C34—C44—H44	106 (2)	HB41—C4B—HB42	108.6
C54—C44—H44	114 (2)	C4B—C5B—C6B	122.5 (15)
C15—O44—C44	118.80 (17)	C4B—C5B—HA21	64 (8)
O54—C54—C64	105.64 (18)	C6B—C5B—HA21	158 (9)
O54—C54—C44	109.30 (19)	C4B—C5B—HA22	131 (10)
C64—C54—C44	112.9 (2)	C6B—C5B—HA22	80 (10)
O54—C54—H54	106 (2)	HA21—C5B—HA22	113 (10)
C64—C54—H54	114 (2)	C4B—C5B—HB51	106.7
C44—C54—H54	108 (2)	C6B—C5B—HB51	106.7
C14—O54—C54	113.87 (16)	HA21—C5B—HB51	53.2
O64—C64—C54	107.9 (3)	HA22—C5B—HB51	106.7
O64—C64—H64A	113 (3)	C4B—C5B—HB52	106.7
C54—C64—H64A	104 (3)	C6B—C5B—HB52	106.6
O64—C64—H64B	107 (3)	HA21—C5B—HB52	90.2
C54—C64—H64B	114 (3)	HA22—C5B—HB52	28.5
H64A—C64—H64B	110 (4)	HB51—C5B—HB52	106.7
C64—O64—C94	110.1 (4)	O7B—C6B—O1B	109.6 (6)
O64—C94—H94A	114 (4)	O7B—C6B—C5B	103.7 (8)
O64—C94—H94B	97 (4)	O1B—C6B—C5B	108.2 (7)
H94A—C94—H94B	108 (5)	O7B—C6B—C11B	112.6 (6)
O64—C94—H94C	107 (5)	O1B—C6B—C11B	103.2 (8)
H94A—C94—H94C	127 (6)	C5B—C6B—C11B	119.4 (10)
H94B—C94—H94C	99 (6)	O7B—C6B—HA22	130 (6)
O44—C15—O55	112.64 (19)	O1B—C6B—HA22	103 (7)
O44—C15—C25	109.68 (19)	C5B—C6B—HA22	29 (4)
O55—C15—C25	108.00 (18)	C11B—C6B—HA22	95 (4)
O44—C15—H15	112 (2)	C6B—O7B—C8B	113.2 (6)
O55—C15—H15	105 (2)	C9B—C8B—O7B	115.7 (9)
C25—C15—H15	109 (2)	C9B—C8B—HB81	108 (5)
O25—C25—C35	107.6 (2)	O7B—C8B—HB81	95 (5)
O25—C25—C15	113.49 (19)	C9B—C8B—HB82	117 (5)
C35—C25—C15	110.1 (2)	O7B—C8B—HB82	103 (5)
O25—C25—H25	108 (2)	HB81—C8B—HB82	116 (8)
C35—C25—H25	106 (2)	C8B—C9B—C10B	109.4 (9)
C15—C25—H25	111 (2)	C8B—C9B—HA101	87 (4)
C25—O25—C75	113.3 (2)	C10B—C9B—HA101	91 (4)
O25—C75—H75A	108 (3)	C8B—C9B—HA102	125 (4)
O25—C75—H75B	111 (3)	C10B—C9B—HA102	125 (4)
H75A—C75—H75B	118 (4)	HA101—C9B—HA102	84 (6)
O25—C75—H75C	115 (3)	C8B—C9B—HB91	109.9
H75A—C75—H75C	96 (4)	C10B—C9B—HB91	109.9
H75B—C75—H75C	109 (4)	HA101—C9B—HB91	145.6
O35—C35—C45	105.68 (18)	HA102—C9B—HB91	61.6
O35—C35—C25	111.5 (2)	C8B—C9B—HB92	109.7
C45—C35—C25	111.3 (2)	C10B—C9B—HB92	109.8
O35—C35—H35	110 (3)	HA101—C9B—HB92	37.5
C45—C35—H35	112 (3)	HA102—C9B—HB92	46.6
C25—C35—H35	107 (3)	HB91—C9B—HB92	108.3
C85—O35—C35	115.4 (2)	C11B—C10B—C9B	109.9 (8)
O35—C85—H85A	111 (3)	C11B—C10B—HA81	73 (4)
O35—C85—H85B	112 (3)	C9B—C10B—HA81	171 (4)
H85A—C85—H85B	109 (4)	C11B—C10B—HB101	99 (7)
O35—C85—H85C	98 (3)	C9B—C10B—HB101	135 (8)
H85A—C85—H85C	124 (4)	HA81—C10B—HB101	50 (8)
H85B—C85—H85C	102 (4)	C11B—C10B—HB102	111 (6)
O45—C45—C35	108.71 (19)	C9B—C10B—HB102	120 (7)
O45—C45—C55	108.80 (18)	HA81—C10B—HB102	52 (7)
C35—C45—C55	112.59 (18)	HB101—C10B—HB102	78 (9)
O45—C45—H45	113.0 (18)	C6B—C11B—C10B	114.2 (8)
C35—C45—H45	111.0 (19)	C6B—C11B—HA82	88 (10)
C55—C45—H45	102.7 (19)	C10B—C11B—HA82	157 (10)
C16—O45—C45	115.41 (17)	C6B—C11B—HB111	108.7
O55—C55—C65	106.27 (18)	C10B—C11B—HB111	108.8
O55—C55—C45	110.36 (19)	HA82—C11B—HB111	66.3
C65—C55—C45	110.23 (19)	C6B—C11B—HB112	108.7
O55—C55—H55	106 (2)	C10B—C11B—HB112	108.6
C65—C55—H55	111 (2)	HA82—C11B—HB112	55.7
C45—C55—H55	112 (2)	HB111—C11B—HB112	107.6
O47—C11—C21—O21a	72.7 (8)	O44—C15—C25—C35	−63.9 (2)
O51—C11—C21—O21a	−164.3 (8)	O55—C15—C25—C35	59.2 (2)
O47—C11—C21—O21	52.2 (3)	C35—C25—O25—C75	−173.3 (2)
O51—C11—C21—O21	175.1 (2)	C15—C25—O25—C75	64.6 (3)
O47—C11—C21—C31	−67.5 (3)	O25—C25—C35—O35	66.2 (2)
O51—C11—C21—C31	55.4 (3)	C15—C25—C35—O35	−169.65 (19)
O21a—C21—O21—C71	20.5 (14)	O25—C25—C35—C45	−176.11 (18)
C31—C21—O21—C71	−165.4 (3)	C15—C25—C35—C45	−51.9 (2)
C11—C21—O21—C71	71.9 (3)	C45—C35—O35—C85	144.3 (2)
O21—C21—O21a—C71a	−90 (2)	C25—C35—O35—C85	−94.7 (3)
C31—C21—O21a—C71a	−98.2 (17)	O35—C35—C45—O45	−71.2 (2)
C11—C21—O21a—C71a	135.5 (17)	C25—C35—C45—O45	167.61 (17)
O21a—C21—C31—O31	72.8 (9)	O35—C35—C45—C55	168.13 (19)
O21—C21—C31—O31	69.2 (3)	C25—C35—C45—C55	47.0 (3)
C11—C21—C31—O31	−166.4 (2)	C35—C45—O45—C16	103.0 (2)
O21a—C21—C31—C41	−166.9 (9)	C55—C45—O45—C16	−134.07 (19)
O21—C21—C31—C41	−170.5 (2)	O45—C45—C55—O55	−169.10 (17)
C11—C21—C31—C41	−46.1 (3)	C35—C45—C55—O55	−48.5 (2)
C21—C31—O31—C81	−134.7 (3)	O45—C45—C55—C65	73.8 (2)
C41—C31—O31—C81	102.1 (3)	C35—C45—C55—C65	−165.59 (19)
O31—C31—C41—O41	−74.3 (2)	O44—C15—O55—C55	56.6 (2)
C21—C31—C41—O41	166.86 (19)	C25—C15—O55—C55	−64.6 (2)
O31—C31—C41—C51	162.6 (2)	C65—C55—O55—C15	178.86 (18)
C21—C31—C41—C51	43.8 (3)	C45—C55—O55—C15	59.4 (2)
C31—C41—O41—C12	160.0 (2)	O55—C55—C65—O65	77.4 (3)
C51—C41—O41—C12	−77.4 (3)	C45—C55—C65—O65	−163.0 (2)
O41—C41—C51—O51	−167.5 (2)	C55—C65—O65—C95	179.2 (3)
C31—C41—C51—O51	−49.6 (3)	C45—O45—C16—O56	93.4 (2)
O41—C41—C51—C61	75.6 (3)	C45—O45—C16—C26	−144.51 (18)
C31—C41—C51—C61	−166.5 (2)	O45—C16—C26—O26	52.5 (2)
O47—C11—O51—C51	55.3 (3)	O56—C16—C26—O26	175.51 (16)
C21—C11—O51—C51	−66.5 (3)	O45—C16—C26—C36	−71.0 (2)
C61—C51—O51—C11	−172.3 (2)	O56—C16—C26—C36	51.9 (2)
C41—C51—O51—C11	63.6 (3)	C36—C26—O26—C76	−109.4 (2)
O51—C51—C61—O61	−75.6 (3)	C16—C26—O26—C76	125.0 (2)
C41—C51—C61—O61	43.8 (4)	O26—C26—C36—O36	67.6 (2)
C51—C61—O61—C91	158.4 (3)	C16—C26—C36—O36	−168.82 (17)
C41—O41—C12—O52	101.7 (3)	O26—C26—C36—C46	−173.72 (16)
C41—O41—C12—C22	−138.9 (2)	C16—C26—C36—C46	−50.1 (2)
O41—C12—C22—O22	50.4 (3)	C26—C36—O36—C86	−122.5 (2)
O52—C12—C22—O22	171.9 (3)	C46—C36—O36—C86	118.7 (3)
O41—C12—C22—C32	−71.0 (3)	O36—C36—C46—O46	−67.2 (2)
O52—C12—C22—C32	50.5 (3)	C26—C36—C46—O46	175.06 (16)
C12—C22—O22—C72	61.6 (3)	O36—C36—C46—C56	171.00 (16)
C32—C22—O22—C72	−173.4 (2)	C26—C36—C46—C56	53.2 (2)
O22—C22—C32—O32	70.3 (3)	C36—C46—O46—C17	136.64 (19)
C12—C22—C32—O32	−164.3 (2)	C56—C46—O46—C17	−102.7 (2)
O22—C22—C32—C42	−170.0 (2)	O46—C46—C56—O56	−179.82 (16)
C12—C22—C32—C42	−44.5 (3)	C36—C46—C56—O56	−60.0 (2)
C42—C32—O32—C82	138.5 (3)	O46—C46—C56—C66	60.4 (2)
C22—C32—O32—C82	−98.1 (4)	C36—C46—C56—C66	−179.71 (18)
O32—C32—C42—O42	−73.9 (3)	O45—C16—O56—C56	63.8 (2)
C22—C32—C42—O42	165.7 (2)	C26—C16—O56—C56	−59.0 (2)
O32—C32—C42—C52	168.9 (3)	C66—C56—O56—C16	−171.95 (17)
C22—C32—C42—C52	48.5 (4)	C46—C56—O56—C16	64.3 (2)
C52—C42—O42—C13	−155.0 (3)	O56—C56—C66—O66	−72.2 (2)
C32—C42—O42—C13	87.3 (3)	C46—C56—C66—O66	48.7 (3)
O42—C42—C52—O52	−178.7 (2)	C56—C66—O66—C96	−175.1 (2)
C32—C42—C52—O52	−59.6 (4)	C46—O46—C17—O57	106.2 (2)
O42—C42—C52—C62	61.4 (5)	C46—O46—C17—C27	−132.3 (2)
C32—C42—C52—C62	−179.6 (4)	O46—C17—C27—O27	53.3 (3)
O41—C12—O52—C52	55.0 (3)	O57—C17—C27—O27	177.1 (2)
C22—C12—O52—C52	−65.5 (3)	O46—C17—C27—C37	−68.1 (3)
C62—C52—O52—C12	−164.2 (3)	O57—C17—C27—C37	55.7 (3)
C42—C52—O52—C12	72.0 (3)	C37—C27—O27—C77	−164.6 (3)
O52—C52—C62—O62a	−60.3 (13)	C17—C27—O27—C77	71.3 (3)
C42—C52—C62—O62a	59.2 (13)	O27—C27—C37—O37a	41.7 (7)
O52—C52—C62—O62	66.7 (5)	C17—C27—C37—O37a	166.0 (6)
C42—C52—C62—O62	−173.8 (4)	O27—C27—C37—O37	68.6 (3)
O62a—C62—O62—C92	−64.0 (14)	C17—C27—C37—O37	−167.1 (2)
C52—C62—O62a—C92a	179.6 (6)	O27—C27—C37—C47	−174.1 (2)
O62—C62—O62—C92	61 (3)	C17—C27—C37—C47	−49.8 (3)
C52—C62—O62—C92	179 (3)	O37a—C37—O37—C87	36.6 (9)
C42—O42—C13—O53	71.2 (3)	C27—C37—O37—C87	−103.8 (3)
C42—O42—C13—C23	−166.2 (2)	C47—C37—O37—C87	136.4 (3)
O53—C13—C23—O23	177.0 (2)	O37—C37—O37a—C87a	−148 (4)
O42—C13—C23—O23	53.6 (3)	C27—C37—O37a—C87a	−95 (4)
O53—C13—C23—C33	51.9 (3)	C47—C37—O37a—C87a	121 (4)
O42—C13—C23—C33	−71.5 (3)	O37a—C37—C47—O47	−38.1 (6)
C13—C23—O23—C73	142.1 (4)	O37—C37—C47—O47	−72.6 (3)
C33—C23—O23—C73	−92.0 (4)	C27—C37—C47—O47	170.1 (2)
O23—C23—C33—O33	66.2 (3)	O37a—C37—C47—C57	−160.2 (5)
C13—C23—C33—O33	−169.5 (2)	O37—C37—C47—C57	165.4 (2)
O23—C23—C33—C43	−174.0 (2)	C27—C37—C47—C57	48.0 (3)
C13—C23—C33—C43	−49.8 (3)	O51—C11—O47—C47	100.0 (3)
C23—C33—O33—C83	−133.4 (3)	C21—C11—O47—C47	−139.3 (2)
C43—C33—O33—C83	107.1 (3)	C57—C47—O47—C11	−103.2 (3)
O33—C33—C43—O43	−65.8 (3)	C37—C47—O47—C11	134.6 (2)
C23—C33—C43—O43	175.4 (2)	O47—C47—C57—O57	−172.12 (18)
O33—C33—C43—C53	171.7 (2)	C37—C47—C57—O57	−52.2 (3)
C23—C33—C43—C53	52.9 (3)	O47—C47—C57—C67	70.2 (3)
C53—C43—O43—C14	−88.9 (2)	C37—C47—C57—C67	−170.0 (2)
C33—C43—O43—C14	149.5 (2)	O46—C17—O57—C57	60.0 (2)
O43—C43—C53—O53	−176.41 (18)	C27—C17—O57—C57	−62.7 (3)
C33—C43—C53—O53	−57.8 (3)	C67—C57—O57—C17	−175.1 (2)
O43—C43—C53—C63	62.7 (3)	C47—C57—O57—C17	61.9 (2)
C33—C43—C53—C63	−178.7 (2)	O57—C57—C67—O67	−68.3 (3)
O42—C13—O53—C53	63.2 (3)	C47—C57—C67—O67	52.0 (3)
C23—C13—O53—C53	−59.0 (3)	C57—C67—O67—C97	178.8 (3)
C63—C53—O53—C13	−172.2 (3)	C6A—O1A—C2A—C3A	53 (2)
C43—C53—O53—C13	62.0 (3)	O1A—C2A—C3A—C4A	−56 (2)
O53—C53—C63—O63	−73.3 (3)	C2A—C3A—C4A—C5A	64.6 (18)
C43—C53—C63—O63	48.0 (3)	C3A—C4A—C5A—C6A	−62.8 (14)
C53—C63—O63—C93	82.7 (3)	C2A—O1A—C6A—C11A	−179.1 (16)
C43—O43—C14—O54	107.1 (2)	C2A—O1A—C6A—O7A	63.6 (13)
C43—O43—C14—C24	−133.6 (2)	C2A—O1A—C6A—C5A	−51.7 (13)
O43—C14—C24—O24	54.7 (2)	C4A—C5A—C6A—C11A	−178.2 (16)
O54—C14—C24—O24	177.10 (16)	C4A—C5A—C6A—O1A	59.7 (12)
O43—C14—C24—C34	−65.8 (2)	C4A—C5A—C6A—O7A	−57.9 (12)
O54—C14—C24—C34	56.5 (2)	C11A—C6A—O7A—C8A	−55.1 (15)
C34—C24—O24—C74	179.5 (2)	O1A—C6A—O7A—C8A	60.6 (10)
C14—C24—O24—C74	56.6 (2)	C5A—C6A—O7A—C8A	−179.9 (8)
O24—C24—C34—O34	69.5 (3)	C6A—O7A—C8A—C9A	56.9 (12)
C14—C24—C34—O34	−165.6 (2)	O7A—C8A—C9A—C10A	−55.8 (11)
O24—C24—C34—C44	−171.60 (18)	C8A—C9A—C10A—C11A	48.5 (14)
C14—C24—C34—C44	−46.8 (3)	O1A—C6A—C11A—C10A	−60 (2)
C44—C34—O34—C84	125.2 (3)	O7A—C6A—C11A—C10A	57 (2)
C24—C34—O34—C84	−111.5 (3)	C5A—C6A—C11A—C10A	175.0 (13)
O34—C34—C44—O44	−74.6 (2)	C9A—C10A—C11A—C6A	−56 (2)
C24—C34—C44—O44	164.65 (18)	C6B—O1B—C2B—C3B	65.5 (10)
O34—C34—C44—C54	163.55 (19)	O1B—C2B—C3B—C4B	−67.4 (10)
C24—C34—C44—C54	42.8 (3)	C2B—C3B—C4B—C5B	58.2 (12)
C34—C44—O44—C15	142.2 (2)	C3B—C4B—C5B—C6B	−51.4 (13)
C54—C44—O44—C15	−95.4 (2)	C2B—O1B—C6B—O7B	62.8 (7)
O44—C44—C54—O54	−167.08 (17)	C2B—O1B—C6B—C5B	−49.6 (10)
C34—C44—C54—O54	−48.6 (2)	C2B—O1B—C6B—C11B	−177.0 (6)
O44—C44—C54—C64	75.7 (2)	C4B—C5B—C6B—O7B	−67.1 (11)
C34—C44—C54—C64	−165.8 (2)	C4B—C5B—C6B—O1B	49.3 (12)
O43—C14—O54—C54	53.2 (2)	C4B—C5B—C6B—C11B	166.7 (10)
C24—C14—O54—C54	−67.7 (2)	O1B—C6B—O7B—C8B	69.5 (9)
C64—C54—O54—C14	−174.4 (2)	C5B—C6B—O7B—C8B	−175.2 (9)
C44—C54—O54—C14	63.9 (2)	C11B—C6B—O7B—C8B	−44.8 (11)
O54—C54—C64—O64	70.1 (3)	C6B—O7B—C8B—C9B	54.6 (11)
C44—C54—C64—O64	−170.6 (2)	O7B—C8B—C9B—C10B	−57.4 (13)
C54—C64—O64—C94	170.9 (3)	C8B—C9B—C10B—C11B	55.3 (16)
C44—O44—C15—O55	100.7 (2)	O7B—C6B—C11B—C10B	46.6 (13)
C44—O44—C15—C25	−139.0 (2)	O1B—C6B—C11B—C10B	−71.6 (11)
O44—C15—C25—O25	56.8 (2)	C5B—C6B—C11B—C10B	168.5 (10)
O55—C15—C25—O25	179.90 (17)	C9B—C10B—C11B—C6B	−49.7 (15)