11α,12β-Acetonyltenacissoside F acetone solvate: a new polyoxypregnane glycoside from the stems of Marsdenia tenacissima

Li, Q.-F.; Wang, X.-L.; Yu, K.-B.; Peng, S.-L.; Ding, L.-S.

doi:10.1107/S1600536806042048

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11α,12β-Acetonyltenacissoside F acetone solvate: a new polyoxypregnane glycoside from the stems of Marsdenia tenacissima

Q.-F. Li, X.-L. Wang, K.-B. Yu, S.-L. Peng and L.-S. Ding

The title compound (11α,12β-acetonyltenacigenin B 3-O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-β-D-oleandropyranoside acetone solvate), C₃₈H₆₀O₁₂·C₃H₆O, was isolated from the stems of Marsdenia tenacissima. It contains five six-membered rings in chair and distorted half-chair conformations, two five-membered rings exhibiting envelope conformations and a three-membered ring. The unit cell (the asymmetric unit) also contains a disordered acetone molecule. The molecules are linked by two intermolecular O—H

O hydrogen-bonds.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806042048/fl2058sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806042048/fl2058Isup2.hkl Contains datablock I

CCDC reference: 627652

checkCIF report

Key indicators

Single-crystal X-ray study
T = 288 K
Mean (C-C) = 0.005 Å
Disorder in solvent or counterion
R factor = 0.041
wR factor = 0.103
Data-to-parameter ratio = 8.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.45 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.42 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        O11
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O13
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       O13'
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C41
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       C41'
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C39
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C40
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C40'
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.70
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O13
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........       O13'
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      41.00 A   3 

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           26.00
           From the CIF: _reflns_number_total               4316
           Count of symmetry unique reflns         4337
           Completeness (_total/calc)             99.52%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3     = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5     = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8     = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9     = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C10    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C11    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C12    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C13    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C25    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C27    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C28    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C29    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C30    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C31    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C32    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C33    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C34    = .          R

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
  20 ALERT level G = General alerts; check

  19 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
  10 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: XSCANS (Siemens, 1994); cell refinement: XSCANS; data reduction: SHELXTL (Siemens, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

11α,12β-acetonyltenacigenin B 3-O-6-deoxy -3-O-methyl-β-D-allopyranosyl-(1→4)-β-D-oleandropyranoside acetone solvate top

Crystal data top

C₃₈H₆₀O₁₂·C₃H₆O	F(000) = 416
M_r = 766.94	D_x = 1.153 Mg m⁻³
Triclinic, P1	Melting point = 374–376 K
a = 6.328 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.558 (2) Å	Cell parameters from 28 reflections
c = 17.553 (4) Å	θ = 4.8–14.2°
α = 74.57 (2)°	µ = 0.09 mm⁻¹
β = 81.76 (2)°	T = 288 K
γ = 79.03 (2)°	Block, colourless
V = 1104.5 (4) Å³	0.54 × 0.54 × 0.50 mm
Z = 1

Data collection top

Siemens P4 diffractometer	R_int = 0.012
Radiation source: normal-focus sealed tube	θ_max = 26.0°, θ_min = 1.2°
Graphite monochromator	h = 0→7
ω scans	k = −12→12
4887 measured reflections	l = −21→21
4316 independent reflections	3 standard reflections every 97 reflections
3221 reflections with I > 2σ(I)	intensity decay: 5.6%

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.041	H-atom parameters constrained
wR(F²) = 0.103	w = 1/[σ²(F_o²) + (0.063P)²] where P = (F_o² + 2F_c²)/3
S = 0.97	(Δ/σ)_max = 0.001
4316 reflections	Δρ_max = 0.22 e Å⁻³
523 parameters	Δρ_min = −0.23 e Å⁻³
15 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.023 (3)

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
O1	−0.4692 (4)	0.5905 (2)	0.37960 (14)	0.0508 (5)
O2	0.0185 (4)	0.2516 (2)	0.41004 (14)	0.0481 (5)
O3	−0.0947 (4)	0.2657 (2)	0.28922 (14)	0.0548 (6)
O4	0.0520 (5)	0.6559 (3)	0.15473 (18)	0.0733 (8)
O5	0.1148 (4)	0.5032 (3)	0.72199 (13)	0.0529 (6)
O6	0.3965 (4)	0.3409 (2)	0.76459 (14)	0.0495 (5)
O7	0.8040 (4)	0.3110 (2)	0.89950 (13)	0.0470 (5)
O8	0.7498 (4)	0.2127 (2)	1.03120 (14)	0.0518 (5)
O9	0.4608 (5)	0.5195 (3)	0.93989 (16)	0.0702 (7)
O10	1.1957 (5)	0.1329 (3)	0.88664 (17)	0.0726 (7)
H10O	1.1878	0.2035	0.8526	0.087*
O11	1.0678 (5)	−0.0801 (3)	1.01034 (17)	0.0726 (8)
O12	1.0539 (6)	−0.0672 (3)	1.16565 (17)	0.0808 (8)
H12O	1.0598	−0.1332	1.1487	0.097*
C1	0.1021 (5)	0.3775 (3)	0.53849 (19)	0.0446 (7)
H1A	0.0905	0.2895	0.5340	0.053*
H1B	0.2325	0.4031	0.5065	0.053*
C2	0.1228 (6)	0.3709 (4)	0.6254 (2)	0.0519 (8)
H2A	0.0028	0.3331	0.6586	0.062*
H2B	0.2555	0.3127	0.6414	0.062*
C3	0.1248 (5)	0.5066 (3)	0.63828 (18)	0.0458 (7)
H3	0.2597	0.5369	0.6117	0.055*
C4	−0.0619 (6)	0.6080 (3)	0.6046 (2)	0.0509 (8)
H4A	−0.0458	0.6951	0.6094	0.061*
H4B	−0.1961	0.5856	0.6349	0.061*
C5	−0.0718 (6)	0.6130 (3)	0.51742 (19)	0.0442 (7)
H5	0.0678	0.6338	0.4896	0.053*
C6	−0.2430 (7)	0.7254 (4)	0.4803 (2)	0.0607 (10)
H6A	−0.2237	0.8080	0.4909	0.073*
H6B	−0.3857	0.7066	0.5036	0.073*
C7	−0.2242 (7)	0.7401 (3)	0.3901 (2)	0.0599 (10)
H7A	−0.3366	0.8099	0.3667	0.072*
H7B	−0.0852	0.7649	0.3663	0.072*
C8	−0.2464 (6)	0.6107 (3)	0.37369 (19)	0.0428 (7)
C9	−0.0893 (5)	0.4896 (3)	0.41493 (17)	0.0356 (6)
H9	0.0571	0.5037	0.3914	0.043*
C10	−0.0948 (5)	0.4764 (3)	0.50529 (17)	0.0362 (6)
C11	−0.1360 (5)	0.3709 (3)	0.39062 (18)	0.0395 (7)
H11	−0.2813	0.3527	0.4131	0.047*
C12	−0.1183 (5)	0.3963 (3)	0.30166 (18)	0.0397 (7)
H12	0.0149	0.4330	0.2796	0.048*
C13	−0.3075 (5)	0.4921 (3)	0.26446 (18)	0.0418 (7)
C14	−0.3466 (5)	0.6117 (3)	0.30207 (19)	0.0438 (7)
C15	−0.4131 (7)	0.7384 (4)	0.2393 (2)	0.0621 (10)
H15A	−0.5577	0.7807	0.2540	0.075*
H15B	−0.3136	0.8008	0.2330	0.075*
C16	−0.4065 (6)	0.6952 (4)	0.1629 (2)	0.0594 (9)
H16A	−0.3453	0.7583	0.1183	0.071*
H16B	−0.5512	0.6902	0.1530	0.071*
C17	−0.2656 (5)	0.5586 (3)	0.17409 (18)	0.0459 (7)
H17	−0.3171	0.5072	0.1435	0.055*
C18	−0.5129 (5)	0.4307 (4)	0.2786 (2)	0.0555 (8)
H18A	−0.5473	0.3972	0.3346	0.067*
H18B	−0.4911	0.3590	0.2528	0.067*
H18C	−0.6299	0.4971	0.2573	0.067*
C19	−0.3035 (6)	0.4286 (4)	0.5481 (2)	0.0532 (8)
H19A	−0.3116	0.4274	0.6033	0.064*
H19B	−0.3047	0.3404	0.5429	0.064*
H19C	−0.4254	0.4877	0.5250	0.064*
C20	−0.0302 (6)	0.5660 (4)	0.14787 (19)	0.0533 (8)
C21	0.1016 (7)	0.4572 (5)	0.1130 (3)	0.0820 (12)
H21A	0.2521	0.4643	0.1085	0.098*
H21B	0.0588	0.4654	0.0614	0.098*
H21C	0.0781	0.3723	0.1470	0.098*
C22	−0.0119 (6)	0.1731 (3)	0.3588 (2)	0.0551 (9)
C23	0.2063 (8)	0.0978 (4)	0.3369 (3)	0.0805 (12)
H23A	0.2635	0.0400	0.3840	0.097*
H23B	0.3031	0.1597	0.3114	0.097*
H23C	0.1909	0.0459	0.3013	0.097*
C24	−0.1771 (9)	0.0849 (4)	0.3968 (3)	0.0861 (14)
H24A	−0.3100	0.1382	0.4112	0.103*
H24B	−0.1254	0.0225	0.4436	0.103*
H24C	−0.2019	0.0375	0.3601	0.103*
C25	0.3127 (5)	0.4803 (3)	0.75147 (19)	0.0477 (8)
H25	0.4125	0.5318	0.7132	0.057*
C26	0.2870 (6)	0.5197 (4)	0.8296 (2)	0.0525 (8)
H26A	0.1802	0.4732	0.8660	0.063*
H26B	0.2355	0.6145	0.8208	0.063*
C27	0.5008 (6)	0.4858 (3)	0.86592 (19)	0.0492 (8)
H27	0.6031	0.5401	0.8313	0.059*
C28	0.5927 (5)	0.3392 (3)	0.87307 (18)	0.0430 (7)
H28	0.4976	0.2837	0.9110	0.052*
C29	0.6080 (5)	0.3103 (3)	0.79151 (19)	0.0470 (8)
H29	0.7004	0.3686	0.7543	0.056*
C30	0.8467 (5)	0.1918 (3)	0.95681 (19)	0.0440 (7)
H30	0.7886	0.1211	0.9440	0.053*
C31	1.0885 (6)	0.1554 (4)	0.9597 (2)	0.0539 (8)
H31	1.1432	0.2280	0.9717	0.065*
C32	1.1373 (6)	0.0291 (4)	1.0256 (2)	0.0650 (10)
H32	1.2930	0.0087	1.0307	0.078*
C33	1.0164 (6)	0.0491 (4)	1.1032 (2)	0.0606 (9)
H33	1.0703	0.1206	1.1168	0.073*
C34	0.7766 (6)	0.0928 (3)	1.09404 (19)	0.0513 (8)
H34	0.7193	0.0230	1.0800	0.062*
C35	0.6960 (6)	0.1681 (4)	0.7883 (2)	0.0602 (9)
H35A	0.7039	0.1603	0.7347	0.072*
H35B	0.6021	0.1102	0.8219	0.072*
H35C	0.8379	0.1435	0.8062	0.072*
C36	0.6355 (9)	0.5567 (6)	0.9646 (3)	0.1017 (18)
H36A	0.7003	0.6184	0.9212	0.122*
H36B	0.7406	0.4792	0.9817	0.122*
H36C	0.5853	0.5979	1.0079	0.122*
C37	1.2204 (11)	−0.1603 (5)	0.9684 (3)	0.123 (2)
H37A	1.3625	−0.1639	0.9829	0.147*
H37B	1.2169	−0.1226	0.9123	0.147*
H37C	1.1852	−0.2485	0.9816	0.147*
C38	0.6466 (9)	0.1250 (4)	1.1672 (2)	0.0790 (12)
H38A	0.4969	0.1512	1.1577	0.095*
H38B	0.6978	0.1964	1.1795	0.095*
H38C	0.6621	0.0478	1.2109	0.095*
O13	0.362 (7)	0.776 (2)	0.671 (2)	0.490 (18)	0.50
C39	0.237 (6)	0.975 (2)	0.5846 (16)	0.29 (2)	0.50
H39A	0.1988	0.9181	0.5561	0.290*	0.25
H39B	0.3559	1.0170	0.5549	0.290*	0.25
H39C	0.1156	1.0420	0.5918	0.290*	0.25
H39D	0.2481	1.0666	0.5791	0.290*	0.25
H39E	0.0909	0.9677	0.5803	0.290*	0.25
H39F	0.3313	0.9428	0.5434	0.290*	0.25
C40	0.302 (6)	0.896 (2)	0.6626 (14)	0.323 (13)	0.50
C41	0.371 (10)	0.960 (4)	0.7176 (19)	0.54 (3)	0.50
H41A	0.4084	0.8938	0.7652	0.545*	0.25
H41B	0.2558	1.0261	0.7305	0.545*	0.25
H41C	0.4953	1.0005	0.6929	0.545*	0.25
H41D	0.3646	1.0531	0.6938	0.545*	0.25
H41E	0.5172	0.9208	0.7286	0.545*	0.25
H41F	0.2777	0.9465	0.7662	0.545*	0.25
O13'	0.420 (7)	0.8035 (19)	0.653 (3)	0.490 (18)	0.50
C39'	0.495 (4)	1.020 (2)	0.6113 (14)	0.268 (16)	0.50
H39G	0.6262	0.9778	0.5875	0.268*	0.25
H39H	0.5288	1.0588	0.6509	0.268*	0.25
H39I	0.4235	1.0889	0.5711	0.268*	0.25
H39J	0.4262	1.1059	0.6188	0.268*	0.25
H39K	0.5235	1.0248	0.5555	0.268*	0.25
H39L	0.6288	0.9948	0.6353	0.268*	0.25
C40'	0.352 (4)	0.921 (2)	0.648 (2)	0.323 (13)	0.50
C41'	0.140 (6)	0.961 (3)	0.689 (3)	0.44 (4)	0.50
H41G	0.0679	0.8850	0.7094	0.442*	0.25
H41H	0.0546	1.0282	0.6529	0.442*	0.25
H41I	0.1603	0.9956	0.7327	0.442*	0.25
H41J	0.1206	1.0543	0.6872	0.442*	0.25
H41K	0.1340	0.9110	0.7438	0.442*	0.25
H41L	0.0282	0.9436	0.6640	0.442*	0.25

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O1	0.0441 (12)	0.0618 (14)	0.0453 (12)	0.0006 (10)	−0.0084 (9)	−0.0152 (10)
O2	0.0618 (14)	0.0393 (12)	0.0446 (12)	−0.0061 (10)	−0.0130 (10)	−0.0100 (9)
O3	0.0768 (16)	0.0470 (13)	0.0487 (13)	−0.0102 (11)	−0.0123 (11)	−0.0222 (11)
O4	0.0574 (16)	0.0671 (17)	0.0896 (19)	−0.0237 (14)	−0.0144 (13)	0.0043 (14)
O5	0.0465 (13)	0.0753 (16)	0.0365 (11)	0.0009 (11)	−0.0087 (10)	−0.0178 (11)
O6	0.0528 (13)	0.0523 (13)	0.0465 (12)	−0.0013 (10)	−0.0141 (10)	−0.0180 (10)
O7	0.0430 (12)	0.0478 (12)	0.0450 (12)	−0.0025 (9)	−0.0087 (9)	−0.0034 (9)
O8	0.0591 (14)	0.0469 (12)	0.0439 (12)	0.0031 (10)	−0.0070 (10)	−0.0084 (10)
O9	0.0826 (18)	0.0843 (18)	0.0480 (14)	0.0193 (14)	−0.0277 (12)	−0.0355 (13)
O10	0.0574 (15)	0.0676 (16)	0.0700 (16)	0.0033 (13)	0.0128 (13)	0.0027 (12)
O11	0.086 (2)	0.0507 (15)	0.0705 (17)	0.0105 (14)	−0.0048 (14)	−0.0136 (13)
O12	0.108 (2)	0.0668 (17)	0.0591 (16)	0.0010 (17)	−0.0351 (15)	0.0017 (13)
C1	0.0444 (18)	0.0458 (17)	0.0446 (17)	−0.0006 (14)	−0.0099 (14)	−0.0149 (14)
C2	0.054 (2)	0.053 (2)	0.0445 (18)	0.0041 (15)	−0.0138 (15)	−0.0093 (14)
C3	0.0461 (18)	0.060 (2)	0.0322 (15)	−0.0066 (15)	−0.0031 (13)	−0.0148 (14)
C4	0.066 (2)	0.0487 (18)	0.0439 (18)	−0.0046 (16)	−0.0145 (16)	−0.0194 (14)
C5	0.0551 (19)	0.0418 (17)	0.0388 (16)	−0.0070 (14)	−0.0112 (14)	−0.0124 (13)
C6	0.093 (3)	0.0424 (19)	0.051 (2)	0.0027 (18)	−0.0274 (19)	−0.0170 (16)
C7	0.090 (3)	0.0377 (17)	0.054 (2)	−0.0007 (17)	−0.0301 (19)	−0.0095 (15)
C8	0.0507 (19)	0.0400 (16)	0.0380 (15)	−0.0070 (14)	−0.0090 (13)	−0.0075 (12)
C9	0.0367 (16)	0.0354 (15)	0.0352 (15)	−0.0104 (12)	−0.0048 (12)	−0.0055 (12)
C10	0.0359 (15)	0.0380 (15)	0.0349 (15)	−0.0071 (12)	−0.0060 (12)	−0.0068 (12)
C11	0.0423 (17)	0.0354 (16)	0.0411 (16)	−0.0111 (13)	−0.0088 (13)	−0.0039 (12)
C12	0.0419 (16)	0.0414 (16)	0.0404 (16)	−0.0145 (13)	−0.0049 (13)	−0.0119 (13)
C13	0.0366 (16)	0.0527 (18)	0.0397 (16)	−0.0123 (14)	−0.0074 (13)	−0.0123 (14)
C14	0.0413 (17)	0.0493 (18)	0.0418 (17)	−0.0065 (14)	−0.0102 (14)	−0.0103 (13)
C15	0.067 (2)	0.061 (2)	0.054 (2)	0.0052 (18)	−0.0259 (18)	−0.0082 (17)
C16	0.050 (2)	0.071 (2)	0.052 (2)	−0.0051 (18)	−0.0215 (16)	−0.0012 (17)
C17	0.0479 (18)	0.059 (2)	0.0353 (15)	−0.0134 (15)	−0.0129 (13)	−0.0119 (14)
C18	0.0447 (19)	0.072 (2)	0.0560 (19)	−0.0198 (17)	−0.0062 (15)	−0.0183 (17)
C19	0.0495 (19)	0.070 (2)	0.0413 (17)	−0.0166 (16)	−0.0030 (14)	−0.0124 (16)
C20	0.055 (2)	0.065 (2)	0.0343 (16)	−0.0121 (18)	−0.0110 (14)	0.0025 (15)
C21	0.070 (3)	0.115 (4)	0.062 (2)	−0.006 (2)	0.000 (2)	−0.033 (2)
C22	0.080 (2)	0.0389 (17)	0.0519 (19)	−0.0124 (17)	−0.0100 (17)	−0.0159 (15)
C23	0.104 (3)	0.060 (2)	0.080 (3)	0.010 (2)	−0.021 (2)	−0.032 (2)
C24	0.128 (4)	0.065 (3)	0.076 (3)	−0.048 (3)	−0.012 (3)	−0.014 (2)
C25	0.0459 (18)	0.0538 (19)	0.0428 (17)	0.0019 (15)	−0.0147 (14)	−0.0124 (14)
C26	0.056 (2)	0.056 (2)	0.0425 (17)	0.0096 (15)	−0.0145 (15)	−0.0150 (15)
C27	0.058 (2)	0.0537 (19)	0.0368 (17)	0.0030 (16)	−0.0120 (14)	−0.0170 (14)
C28	0.0389 (17)	0.0517 (18)	0.0362 (16)	−0.0035 (14)	−0.0073 (13)	−0.0077 (13)
C29	0.0465 (19)	0.0502 (18)	0.0434 (17)	−0.0022 (15)	−0.0027 (14)	−0.0146 (14)
C30	0.0444 (17)	0.0463 (18)	0.0398 (16)	−0.0062 (14)	−0.0059 (13)	−0.0078 (13)
C31	0.0444 (18)	0.052 (2)	0.060 (2)	−0.0040 (15)	−0.0069 (16)	−0.0070 (16)
C32	0.047 (2)	0.066 (3)	0.070 (2)	0.0054 (17)	−0.0185 (17)	−0.0012 (19)
C33	0.075 (3)	0.051 (2)	0.054 (2)	−0.0061 (18)	−0.0257 (18)	−0.0031 (16)
C34	0.066 (2)	0.0470 (19)	0.0397 (17)	−0.0075 (16)	−0.0100 (15)	−0.0066 (14)
C35	0.062 (2)	0.063 (2)	0.059 (2)	0.0048 (18)	−0.0083 (17)	−0.0294 (18)
C36	0.111 (4)	0.112 (4)	0.102 (4)	0.027 (3)	−0.062 (3)	−0.064 (3)
C37	0.169 (6)	0.072 (3)	0.091 (4)	0.039 (3)	0.014 (4)	−0.013 (3)
C38	0.106 (3)	0.073 (3)	0.050 (2)	−0.005 (2)	0.002 (2)	−0.0146 (19)
O13	0.43 (3)	0.228 (14)	0.56 (3)	0.033 (17)	0.29 (3)	0.096 (19)
C39	0.42 (5)	0.122 (16)	0.33 (4)	0.06 (2)	−0.23 (4)	−0.04 (2)
C40	0.43 (3)	0.114 (12)	0.35 (3)	0.054 (16)	−0.01 (3)	−0.009 (15)
C41	0.94 (9)	0.65 (6)	0.26 (4)	−0.557	−0.09 (6)	−0.16 (5)
O13'	0.43 (3)	0.228 (14)	0.56 (3)	0.033 (17)	0.29 (3)	0.096 (19)
C39'	0.50 (5)	0.129 (16)	0.166 (18)	−0.03 (2)	0.02 (2)	−0.070 (15)
C40'	0.43 (3)	0.114 (12)	0.35 (3)	0.054 (16)	−0.01 (3)	−0.009 (15)
C41'	0.37 (5)	0.26 (4)	0.62 (9)	0.03 (4)	0.28 (6)	−0.21 (5)

Geometric parameters (Å, º) top

O1—C8	1.451 (4)	C21—H21B	0.9600
O1—C14	1.451 (4)	C21—H21C	0.9600
O2—C22	1.428 (4)	C22—C24	1.498 (6)
O2—C11	1.434 (4)	C22—C23	1.509 (6)
O3—C12	1.430 (3)	C23—H23A	0.9600
O3—C22	1.441 (4)	C23—H23B	0.9600
O4—C20	1.205 (4)	C23—H23C	0.9600
O5—C25	1.378 (4)	C24—H24A	0.9600
O5—C3	1.453 (3)	C24—H24B	0.9600
O6—C29	1.434 (4)	C24—H24C	0.9600
O6—C25	1.434 (4)	C25—C26	1.514 (4)
O7—C30	1.394 (4)	C25—H25	0.9800
O7—C28	1.430 (3)	C26—C27	1.519 (4)
O8—C30	1.415 (4)	C26—H26A	0.9700
O8—C34	1.441 (4)	C26—H26B	0.9700
O9—C36	1.399 (5)	C27—C28	1.524 (4)
O9—C27	1.412 (4)	C27—H27	0.9800
O10—C31	1.418 (4)	C28—C29	1.528 (4)
O10—H10O	0.8200	C28—H28	0.9800
O11—C32	1.409 (5)	C29—C35	1.512 (5)
O11—C37	1.417 (5)	C29—H29	0.9800
O12—C33	1.418 (4)	C30—C31	1.510 (4)
O12—H12O	0.8200	C30—H30	0.9800
C1—C2	1.531 (4)	C31—C32	1.528 (5)
C1—C10	1.540 (4)	C31—H31	0.9800
C1—H1A	0.9700	C32—C33	1.510 (5)
C1—H1B	0.9700	C32—H32	0.9800
C2—C3	1.511 (5)	C33—C34	1.519 (5)
C2—H2A	0.9700	C33—H33	0.9800
C2—H2B	0.9700	C34—C38	1.504 (5)
C3—C4	1.507 (5)	C34—H34	0.9800
C3—H3	0.9800	C35—H35A	0.9600
C4—C5	1.528 (4)	C35—H35B	0.9600
C4—H4A	0.9700	C35—H35C	0.9600
C4—H4B	0.9700	C36—H36A	0.9600
C5—C6	1.519 (5)	C36—H36B	0.9600
C5—C10	1.549 (4)	C36—H36C	0.9600
C5—H5	0.9800	C37—H37A	0.9600
C6—C7	1.539 (5)	C37—H37B	0.9600
C6—H6A	0.9700	C37—H37C	0.9600
C6—H6B	0.9700	C38—H38A	0.9600
C7—C8	1.505 (4)	C38—H38B	0.9600
C7—H7A	0.9700	C38—H38C	0.9600
C7—H7B	0.9700	O13—C40	1.221 (3)
C8—C14	1.484 (4)	C39—C40	1.471 (3)
C8—C9	1.542 (4)	C39—H39A	0.9600
C9—C11	1.517 (4)	C39—H39B	0.9600
C9—C10	1.551 (4)	C39—H39C	0.9600
C9—H9	0.9800	C39—H39D	0.9600
C10—C19	1.527 (4)	C39—H39E	0.9600
C11—C12	1.504 (4)	C39—H39F	0.9600
C11—H11	0.9800	C40—C41	1.471 (3)
C12—C13	1.515 (4)	C41—H41A	0.9600
C12—H12	0.9800	C41—H41B	0.9600
C13—C18	1.521 (4)	C41—H41C	0.9600
C13—C14	1.540 (4)	C41—H41D	0.9600
C13—C17	1.561 (4)	C41—H41E	0.9600
C14—C15	1.521 (5)	C41—H41F	0.9600
C15—C16	1.520 (5)	O13'—C40'	1.220 (3)
C15—H15A	0.9700	C39'—C40'	1.471 (3)
C15—H15B	0.9700	C39'—H39G	0.9600
C16—C17	1.525 (5)	C39'—H39H	0.9600
C16—H16A	0.9700	C39'—H39I	0.9600
C16—H16B	0.9700	C39'—H39J	0.9600
C17—C20	1.505 (5)	C39'—H39K	0.9600
C17—H17	0.9800	C39'—H39L	0.9600
C18—H18A	0.9600	C40'—C41'	1.470 (3)
C18—H18B	0.9600	C41'—H41G	0.9600
C18—H18C	0.9600	C41'—H41H	0.9600
C19—H19A	0.9600	C41'—H41I	0.9600
C19—H19B	0.9600	C41'—H41J	0.9600
C19—H19C	0.9600	C41'—H41K	0.9600
C20—C21	1.501 (6)	C41'—H41L	0.9600
C21—H21A	0.9600

C8—O1—C14	61.50 (18)	H26A—C26—H26B	108.1
C22—O2—C11	105.1 (2)	O9—C27—C26	107.2 (3)
C12—O3—C22	107.3 (2)	O9—C27—C28	113.0 (3)
C25—O5—C3	114.9 (2)	C26—C27—C28	109.8 (3)
C29—O6—C25	111.7 (2)	O9—C27—H27	108.9
C30—O7—C28	115.0 (2)	C26—C27—H27	108.9
C30—O8—C34	112.2 (2)	C28—C27—H27	108.9
C36—O9—C27	115.4 (3)	O7—C28—C27	109.6 (2)
C31—O10—H10O	109.5	O7—C28—C29	109.2 (2)
C32—O11—C37	116.9 (4)	C27—C28—C29	108.7 (2)
C33—O12—H12O	109.5	O7—C28—H28	109.8
C2—C1—C10	113.2 (2)	C27—C28—H28	109.8
C2—C1—H1A	108.9	C29—C28—H28	109.8
C10—C1—H1A	108.9	O6—C29—C35	106.9 (3)
C2—C1—H1B	108.9	O6—C29—C28	109.0 (2)
C10—C1—H1B	108.9	C35—C29—C28	115.5 (3)
H1A—C1—H1B	107.7	O6—C29—H29	108.4
C3—C2—C1	112.0 (3)	C35—C29—H29	108.4
C3—C2—H2A	109.2	C28—C29—H29	108.4
C1—C2—H2A	109.2	O7—C30—O8	108.0 (2)
C3—C2—H2B	109.2	O7—C30—C31	108.4 (3)
C1—C2—H2B	109.2	O8—C30—C31	109.0 (2)
H2A—C2—H2B	107.9	O7—C30—H30	110.4
O5—C3—C4	107.4 (2)	O8—C30—H30	110.4
O5—C3—C2	112.0 (3)	C31—C30—H30	110.4
C4—C3—C2	112.4 (3)	O10—C31—C30	111.9 (3)
O5—C3—H3	108.3	O10—C31—C32	109.0 (3)
C4—C3—H3	108.3	C30—C31—C32	109.0 (3)
C2—C3—H3	108.3	O10—C31—H31	109.0
C3—C4—C5	111.1 (3)	C30—C31—H31	109.0
C3—C4—H4A	109.4	C32—C31—H31	109.0
C5—C4—H4A	109.4	O11—C32—C33	106.7 (3)
C3—C4—H4B	109.4	O11—C32—C31	111.6 (3)
C5—C4—H4B	109.4	C33—C32—C31	109.8 (3)
H4A—C4—H4B	108.0	O11—C32—H32	109.6
C6—C5—C4	111.6 (3)	C33—C32—H32	109.6
C6—C5—C10	113.1 (2)	C31—C32—H32	109.6
C4—C5—C10	112.2 (2)	O12—C33—C32	111.5 (3)
C6—C5—H5	106.5	O12—C33—C34	111.4 (3)
C4—C5—H5	106.5	C32—C33—C34	110.2 (3)
C10—C5—H5	106.5	O12—C33—H33	107.9
C5—C6—C7	109.7 (3)	C32—C33—H33	107.9
C5—C6—H6A	109.7	C34—C33—H33	107.9
C7—C6—H6A	109.7	O8—C34—C38	106.8 (3)
C5—C6—H6B	109.7	O8—C34—C33	108.5 (3)
C7—C6—H6B	109.7	C38—C34—C33	113.5 (3)
H6A—C6—H6B	108.2	O8—C34—H34	109.3
C8—C7—C6	109.8 (3)	C38—C34—H34	109.3
C8—C7—H7A	109.7	C33—C34—H34	109.3
C6—C7—H7A	109.7	C29—C35—H35A	109.5
C8—C7—H7B	109.7	C29—C35—H35B	109.5
C6—C7—H7B	109.7	H35A—C35—H35B	109.5
H7A—C7—H7B	108.2	C29—C35—H35C	109.5
O1—C8—C14	59.27 (19)	H35A—C35—H35C	109.5
O1—C8—C7	113.4 (3)	H35B—C35—H35C	109.5
C14—C8—C7	119.8 (3)	O9—C36—H36A	109.5
O1—C8—C9	115.4 (2)	O9—C36—H36B	109.5
C14—C8—C9	122.0 (2)	H36A—C36—H36B	109.5
C7—C8—C9	114.3 (2)	O9—C36—H36C	109.5
C11—C9—C8	106.0 (2)	H36A—C36—H36C	109.5
C11—C9—C10	116.6 (2)	H36B—C36—H36C	109.5
C8—C9—C10	112.9 (2)	O11—C37—H37A	109.5
C11—C9—H9	106.9	O11—C37—H37B	109.5
C8—C9—H9	106.9	H37A—C37—H37B	109.5
C10—C9—H9	106.9	O11—C37—H37C	109.5
C19—C10—C1	109.9 (2)	H37A—C37—H37C	109.5
C19—C10—C5	112.4 (3)	H37B—C37—H37C	109.5
C1—C10—C5	106.4 (2)	C34—C38—H38A	109.5
C19—C10—C9	109.8 (2)	C34—C38—H38B	109.5
C1—C10—C9	110.0 (2)	H38A—C38—H38B	109.5
C5—C10—C9	108.2 (2)	C34—C38—H38C	109.5
O2—C11—C12	100.8 (2)	H38A—C38—H38C	109.5
O2—C11—C9	115.5 (2)	H38B—C38—H38C	109.5
C12—C11—C9	110.6 (2)	C40—C39—H39A	109.5
O2—C11—H11	109.9	C40—C39—H39B	109.5
C12—C11—H11	109.9	H39A—C39—H39B	109.5
C9—C11—H11	109.9	C40—C39—H39C	109.5
O3—C12—C11	103.1 (2)	H39A—C39—H39C	109.5
O3—C12—C13	114.1 (2)	H39B—C39—H39C	109.5
C11—C12—C13	113.5 (2)	C40—C39—H39D	109.5
O3—C12—H12	108.7	H39A—C39—H39D	141.1
C11—C12—H12	108.7	H39B—C39—H39D	56.3
C13—C12—H12	108.7	H39C—C39—H39D	56.3
C12—C13—C18	112.9 (3)	C40—C39—H39E	109.5
C12—C13—C14	106.8 (2)	H39A—C39—H39E	56.3
C18—C13—C14	109.4 (3)	H39B—C39—H39E	141.1
C12—C13—C17	115.5 (2)	H39C—C39—H39E	56.3
C18—C13—C17	109.0 (2)	H39D—C39—H39E	109.5
C14—C13—C17	102.6 (2)	C40—C39—H39F	109.5
O1—C14—C8	59.23 (19)	H39A—C39—H39F	56.3
O1—C14—C15	118.8 (3)	H39B—C39—H39F	56.3
C8—C14—C15	123.0 (3)	H39C—C39—H39F	141.1
O1—C14—C13	114.5 (2)	H39D—C39—H39F	109.5
C8—C14—C13	123.1 (3)	H39E—C39—H39F	109.5
C15—C14—C13	109.1 (3)	O13—C40—C39	118.1 (16)
C16—C15—C14	105.7 (3)	O13—C40—C41	117.8 (16)
C16—C15—H15A	110.6	C39—C40—C41	120.2 (4)
C14—C15—H15A	110.6	C40—C41—H41A	109.5
C16—C15—H15B	110.6	C40—C41—H41B	109.5
C14—C15—H15B	110.6	H41A—C41—H41B	109.5
H15A—C15—H15B	108.7	C40—C41—H41C	109.5
C15—C16—C17	106.7 (3)	H41A—C41—H41C	109.5
C15—C16—H16A	110.4	H41B—C41—H41C	109.5
C17—C16—H16A	110.4	C40—C41—H41D	109.5
C15—C16—H16B	110.4	H41A—C41—H41D	141.1
C17—C16—H16B	110.4	H41B—C41—H41D	56.3
H16A—C16—H16B	108.6	H41C—C41—H41D	56.3
C20—C17—C16	112.9 (3)	C40—C41—H41E	109.5
C20—C17—C13	112.7 (2)	H41A—C41—H41E	56.3
C16—C17—C13	104.4 (2)	H41B—C41—H41E	141.1
C20—C17—H17	108.9	H41C—C41—H41E	56.3
C16—C17—H17	108.9	H41D—C41—H41E	109.5
C13—C17—H17	108.9	C40—C41—H41F	109.5
C13—C18—H18A	109.5	H41A—C41—H41F	56.3
C13—C18—H18B	109.5	H41B—C41—H41F	56.3
H18A—C18—H18B	109.5	H41C—C41—H41F	141.1
C13—C18—H18C	109.5	H41D—C41—H41F	109.5
H18A—C18—H18C	109.5	H41E—C41—H41F	109.5
H18B—C18—H18C	109.5	C40'—C39'—H39G	109.5
C10—C19—H19A	109.5	C40'—C39'—H39H	109.5
C10—C19—H19B	109.5	H39G—C39'—H39H	109.5
H19A—C19—H19B	109.5	C40'—C39'—H39I	109.5
C10—C19—H19C	109.5	H39G—C39'—H39I	109.5
H19A—C19—H19C	109.5	H39H—C39'—H39I	109.5
H19B—C19—H19C	109.5	C40'—C39'—H39J	109.5
O4—C20—C21	120.4 (3)	H39G—C39'—H39J	141.1
O4—C20—C17	121.5 (3)	H39H—C39'—H39J	56.3
C21—C20—C17	118.0 (3)	H39I—C39'—H39J	56.3
C20—C21—H21A	109.5	C40'—C39'—H39K	109.5
C20—C21—H21B	109.5	H39G—C39'—H39K	56.3
H21A—C21—H21B	109.5	H39H—C39'—H39K	141.1
C20—C21—H21C	109.5	H39I—C39'—H39K	56.3
H21A—C21—H21C	109.5	H39J—C39'—H39K	109.5
H21B—C21—H21C	109.5	C40'—C39'—H39L	109.5
O2—C22—O3	106.1 (2)	H39G—C39'—H39L	56.3
O2—C22—C24	110.9 (3)	H39H—C39'—H39L	56.3
O3—C22—C24	108.1 (3)	H39I—C39'—H39L	141.1
O2—C22—C23	107.8 (3)	H39J—C39'—H39L	109.5
O3—C22—C23	110.1 (3)	H39K—C39'—H39L	109.5
C24—C22—C23	113.5 (3)	O13'—C40'—C41'	119.6 (14)
C22—C23—H23A	109.5	O13'—C40'—C39'	119.5 (14)
C22—C23—H23B	109.5	C41'—C40'—C39'	120.3 (4)
H23A—C23—H23B	109.5	C40'—C41'—H41G	109.5
C22—C23—H23C	109.5	C40'—C41'—H41H	109.5
H23A—C23—H23C	109.5	H41G—C41'—H41H	109.5
H23B—C23—H23C	109.5	C40'—C41'—H41I	109.5
C22—C24—H24A	109.5	H41G—C41'—H41I	109.5
C22—C24—H24B	109.5	H41H—C41'—H41I	109.5
H24A—C24—H24B	109.5	C40'—C41'—H41J	109.5
C22—C24—H24C	109.5	H41G—C41'—H41J	141.1
H24A—C24—H24C	109.5	H41H—C41'—H41J	56.3
H24B—C24—H24C	109.5	H41I—C41'—H41J	56.3
O5—C25—O6	108.5 (3)	C40'—C41'—H41K	109.5
O5—C25—C26	110.0 (3)	H41G—C41'—H41K	56.3
O6—C25—C26	109.0 (2)	H41H—C41'—H41K	141.1
O5—C25—H25	109.8	H41I—C41'—H41K	56.3
O6—C25—H25	109.8	H41J—C41'—H41K	109.5
C26—C25—H25	109.8	C40'—C41'—H41L	109.5
C25—C26—C27	110.7 (3)	H41G—C41'—H41L	56.3
C25—C26—H26A	109.5	H41H—C41'—H41L	56.3
C27—C26—H26A	109.5	H41I—C41'—H41L	141.1
C25—C26—H26B	109.5	H41J—C41'—H41L	109.5
C27—C26—H26B	109.5	H41K—C41'—H41L	109.5

C10—C1—C2—C3	−54.3 (4)	C12—C13—C14—C15	143.3 (3)
C25—O5—C3—C4	−145.4 (3)	C18—C13—C14—C15	−94.2 (3)
C25—O5—C3—C2	90.8 (3)	C17—C13—C14—C15	21.4 (3)
C1—C2—C3—O5	172.2 (2)	O1—C14—C15—C16	−135.6 (3)
C1—C2—C3—C4	51.2 (4)	C8—C14—C15—C16	154.2 (3)
O5—C3—C4—C5	−176.9 (3)	C13—C14—C15—C16	−1.9 (4)
C2—C3—C4—C5	−53.3 (4)	C14—C15—C16—C17	−19.3 (4)
C3—C4—C5—C6	−173.5 (3)	C15—C16—C17—C20	−90.0 (3)
C3—C4—C5—C10	58.4 (4)	C15—C16—C17—C13	32.8 (3)
C4—C5—C6—C7	171.5 (3)	C12—C13—C17—C20	−25.6 (4)
C10—C5—C6—C7	−60.9 (4)	C18—C13—C17—C20	−153.9 (3)
C5—C6—C7—C8	57.4 (4)	C14—C13—C17—C20	90.2 (3)
C14—O1—C8—C7	111.9 (3)	C12—C13—C17—C16	−148.4 (3)
C14—O1—C8—C9	−113.6 (3)	C18—C13—C17—C16	83.3 (3)
C6—C7—C8—O1	81.2 (3)	C14—C13—C17—C16	−32.7 (3)
C6—C7—C8—C14	148.0 (3)	C16—C17—C20—O4	33.4 (4)
C6—C7—C8—C9	−53.9 (4)	C13—C17—C20—O4	−84.5 (4)
O1—C8—C9—C11	46.3 (3)	C16—C17—C20—C21	−146.9 (3)
C14—C8—C9—C11	−22.0 (4)	C13—C17—C20—C21	95.1 (4)
C7—C8—C9—C11	−179.6 (3)	C11—O2—C22—O3	27.5 (3)
O1—C8—C9—C10	−82.6 (3)	C11—O2—C22—C24	−89.7 (3)
C14—C8—C9—C10	−150.8 (3)	C11—O2—C22—C23	145.4 (3)
C7—C8—C9—C10	51.6 (3)	C12—O3—C22—O2	−1.8 (3)
C2—C1—C10—C19	−65.7 (3)	C12—O3—C22—C24	117.2 (3)
C2—C1—C10—C5	56.3 (3)	C12—O3—C22—C23	−118.3 (3)
C2—C1—C10—C9	173.3 (2)	C3—O5—C25—O6	−77.9 (3)
C6—C5—C10—C19	−65.3 (3)	C3—O5—C25—C26	162.9 (3)
C4—C5—C10—C19	62.0 (3)	C29—O6—C25—O5	177.0 (2)
C6—C5—C10—C1	174.4 (3)	C29—O6—C25—C26	−63.2 (3)
C4—C5—C10—C1	−58.4 (3)	O5—C25—C26—C27	175.9 (3)
C6—C5—C10—C9	56.2 (3)	O6—C25—C26—C27	57.0 (4)
C4—C5—C10—C9	−176.6 (2)	C36—O9—C27—C26	−150.7 (4)
C11—C9—C10—C19	−49.9 (3)	C36—O9—C27—C28	88.2 (4)
C8—C9—C10—C19	73.2 (3)	C25—C26—C27—O9	−177.3 (3)
C11—C9—C10—C1	71.1 (3)	C25—C26—C27—C28	−54.2 (4)
C8—C9—C10—C1	−165.7 (2)	C30—O7—C28—C27	137.8 (3)
C11—C9—C10—C5	−173.0 (2)	C30—O7—C28—C29	−103.2 (3)
C8—C9—C10—C5	−49.9 (3)	O9—C27—C28—O7	−66.4 (3)
C22—O2—C11—C12	−40.7 (3)	C26—C27—C28—O7	174.0 (2)
C22—O2—C11—C9	−159.9 (2)	O9—C27—C28—C29	174.3 (3)
C8—C9—C11—O2	168.8 (2)	C26—C27—C28—C29	54.7 (3)
C10—C9—C11—O2	−64.6 (3)	C25—O6—C29—C35	−169.5 (3)
C8—C9—C11—C12	55.1 (3)	C25—O6—C29—C28	65.0 (3)
C10—C9—C11—C12	−178.3 (2)	O7—C28—C29—O6	−179.0 (2)
C22—O3—C12—C11	−23.0 (3)	C27—C28—C29—O6	−59.4 (3)
C22—O3—C12—C13	−146.5 (3)	O7—C28—C29—C35	60.6 (3)
O2—C11—C12—O3	38.9 (3)	C27—C28—C29—C35	−179.8 (3)
C9—C11—C12—O3	161.6 (2)	C28—O7—C30—O8	−79.4 (3)
O2—C11—C12—C13	162.8 (2)	C28—O7—C30—C31	162.6 (2)
C9—C11—C12—C13	−74.6 (3)	C34—O8—C30—O7	177.3 (2)
O3—C12—C13—C18	44.5 (3)	C34—O8—C30—C31	−65.1 (3)
C11—C12—C13—C18	−73.2 (3)	O7—C30—C31—O10	−62.6 (3)
O3—C12—C13—C14	164.7 (2)	O8—C30—C31—O10	180.0 (3)
C11—C12—C13—C14	47.1 (3)	O7—C30—C31—C32	176.7 (3)
O3—C12—C13—C17	−81.9 (3)	O8—C30—C31—C32	59.4 (4)
C11—C12—C13—C17	160.5 (2)	C37—O11—C32—C33	−148.5 (3)
C8—O1—C14—C15	−113.3 (3)	C37—O11—C32—C31	91.5 (4)
C8—O1—C14—C13	115.3 (3)	O10—C31—C32—O11	−59.4 (4)
C7—C8—C14—O1	−101.1 (3)	C30—C31—C32—O11	62.9 (4)
C9—C8—C14—O1	102.5 (3)	O10—C31—C32—C33	−177.5 (3)
O1—C8—C14—C15	106.3 (3)	C30—C31—C32—C33	−55.1 (4)
C7—C8—C14—C15	5.2 (5)	O11—C32—C33—O12	57.7 (4)
C9—C8—C14—C15	−151.2 (3)	C31—C32—C33—O12	178.7 (3)
O1—C8—C14—C13	−100.8 (3)	O11—C32—C33—C34	−66.5 (3)
C7—C8—C14—C13	158.1 (3)	C31—C32—C33—C34	54.6 (4)
C9—C8—C14—C13	1.6 (5)	C30—O8—C34—C38	−173.9 (3)
C12—C13—C14—O1	−80.8 (3)	C30—O8—C34—C33	63.5 (3)
C18—C13—C14—O1	41.6 (3)	O12—C33—C34—O8	178.6 (3)
C17—C13—C14—O1	157.3 (2)	C32—C33—C34—O8	−57.1 (4)
C12—C13—C14—C8	−12.8 (4)	O12—C33—C34—C38	60.1 (4)
C18—C13—C14—C8	109.7 (3)	C32—C33—C34—C38	−175.6 (3)
C17—C13—C14—C8	−134.7 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O10—H10O···O6ⁱ	0.82	2.28	2.967 (3)	142
O12—H12O···O4ⁱⁱ	0.82	2.21	2.983 (4)	157

Symmetry codes: (i) x+1, y, z; (ii) x+1, y−1, z+1.

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