2-[(2R,3S,4S,5S)-3,4-Benz­yloxy-2,5-bis(trityloxymethyl)tetra­hydro­furan-2-yl­oxy]-3,4,5-tribenz­yloxy-6-(trityloxymeth­yl)tetra­hydro­pyran–methanol–2-butanone (1/1/0.75)

Wu, Z.-S.; Liu, C.-B.; Wang, Y.-X.; Fang, Z.-J.; Wen, H.-L.

doi:10.1107/S1600536807007362

2-[(2R,3S,4S,5S)-3,4-Benzyloxy-2,5-bis(trityloxymethyl)tetrahydrofuran-2-yloxy]-3,4,5-tribenzyloxy-6-(trityloxymethyl)tetrahydropyran–methanol–2-butanone (1/1/0.75)

Z.-S. Wu, C.-B. Liu, Y.-X. Wang, Z.-J. Fang and H.-L. Wen

In the sugar molecule of the title compound, C₁₀₄H₉₄O₁₁·CH₄O·0.75C₄H₈O, the pyranose ring adopts the expected chair conformation. Weak intra- and intermolecular C—H

O hydrogen bonds, in part, control the molecular conformation and stabilize the crystal structure.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807007362/lh2308sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536807007362/lh2308Isup2.hkl Contains datablock I

CCDC reference: 640416

checkCIF report

Key indicators

Single-crystal X-ray study
T = 113 K
Mean (C-C) = 0.007 Å
Disorder in main residue
R factor = 0.057
wR factor = 0.169
Data-to-parameter ratio = 7.5

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.04 Ratio
PLAT411_ALERT_2_B Short Inter H...H Contact  H10N   ..  H71A    ..       2.09 Ang.

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.53
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.01
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.89 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C14
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C8'
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for       C106
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C112
PLAT301_ALERT_3_C Main Residue  Disorder .........................       6.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      36.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT411_ALERT_2_C Short Inter H...H Contact  H10O   ..  H91A    ..       2.13 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  O3     ..  C112    ..       2.97 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  C109   ..  O16     ..       2.95 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      26.70 Deg.
              C7   -O2   -C7'     1.555   1.555   1.555

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               9165
           Count of symmetry unique reflns         9278
           Completeness (_total/calc)             98.78%
           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 C1     = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3     = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4     = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5     = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C47    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C48    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C49    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C50    = .          S

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

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

Computing details top

Data collection: CrystalClear (Rigaku/MSC, 2005); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Berndt, 2005); software used to prepare material for publication: CrystalStructure (Rigaku/MSC, 2005).

2-[(2R,3S,4S,5S)-3,4-Benzyloxy-2,5-bis-trityloxymethyl-tetrahydrofuran-2- yloxy]-3,4,5-tribenzyloxy-6-(trityloxymethyl)tetrahydropyran–methanol– 2-butanone (1/1/0.75) top

Crystal data top

C₁₀₄H₉₄O₁₁·CH₄O·0.75C₄H₈O	F(000) = 1708
M_r = 1605.91	D_x = 1.158 Mg m⁻³
Monoclinic, P2₁	Mo Kα radiation, λ = 0.71070 Å
Hall symbol: P 2yb	Cell parameters from 10202 reflections
a = 12.9897 (10) Å	θ = 1.6–27.8°
b = 24.0016 (15) Å	µ = 0.08 mm⁻¹
c = 15.9688 (11) Å	T = 113 K
β = 112.322 (2)°	Prism, colorless
V = 4605.6 (6) Å³	0.32 × 0.22 × 0.20 mm
Z = 2

Data collection top

Rigaku Saturn diffractometer	9165 independent reflections
Radiation source: rotating anode	8198 reflections with I > 2σ(I)
Confocal monochromator	R_int = 0.056
Detector resolution: 7.31 pixels mm^-1	θ_max = 26.0°, θ_min = 1.6°
ω scans	h = −15→15
Absorption correction: multi-scan (Jacobson, 1998)	k = −29→29
T_min = 0.962, T_max = 0.985	l = −19→19
38013 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.057	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.169	H-atom parameters constrained
S = 1.08	w = 1/[σ²(F_o²) + (0.1092P)² + 0.4583P] where P = (F_o² + 2F_c²)/3
9165 reflections	(Δ/σ)_max = 0.002
1217 parameters	Δρ_max = 0.57 e Å⁻³
337 restraints	Δρ_min = −0.29 e Å⁻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	0.5002 (2)	0.63591 (11)	0.66825 (16)	0.0242 (5)
O2	0.5255 (2)	0.73147 (12)	0.77766 (16)	0.0316 (6)
O3	0.3092 (2)	0.72397 (12)	0.78154 (17)	0.0298 (6)
O4	0.1695 (2)	0.64183 (12)	0.65787 (18)	0.0295 (6)
O5	0.3602 (2)	0.68224 (11)	0.54750 (16)	0.0243 (5)
O6	0.1282 (2)	0.69769 (11)	0.44409 (16)	0.0259 (6)
O7	0.6649 (2)	0.64245 (11)	0.64083 (15)	0.0248 (6)
O8	0.6324 (2)	0.73607 (11)	0.52369 (17)	0.0277 (6)
O9	0.5665 (2)	0.59845 (12)	0.40838 (16)	0.0289 (6)
O10	0.4182 (2)	0.56458 (11)	0.51498 (16)	0.0247 (5)
O11	0.5573 (2)	0.54253 (11)	0.75304 (16)	0.0255 (6)
C1	0.4584 (3)	0.68779 (16)	0.6266 (2)	0.0247 (8)
H1A	0.5169	0.7076	0.6116	0.030*
C2	0.4295 (3)	0.72146 (16)	0.6962 (2)	0.0266 (8)
H2A	0.3980	0.7582	0.6688	0.032*
C3	0.3426 (3)	0.69083 (16)	0.7209 (2)	0.0251 (8)
H3A	0.3742	0.6547	0.7507	0.030*
C4	0.2410 (3)	0.67958 (16)	0.6357 (2)	0.0253 (8)
H4A	0.2007	0.7152	0.6117	0.030*
C5	0.2737 (3)	0.65147 (15)	0.5634 (2)	0.0235 (8)
H5A	0.3036	0.6136	0.5861	0.028*
C6	0.1794 (3)	0.64439 (16)	0.4728 (2)	0.0252 (8)
H6A	0.2081	0.6297	0.4279	0.030*
H6B	0.1241	0.6177	0.4781	0.030*
C7	0.5795 (12)	0.7822 (5)	0.7731 (9)	0.0380 (16)	0.297 (12)
H7A	0.5275	0.8135	0.7675	0.046*	0.297 (12)
H7B	0.5966	0.7819	0.7177	0.046*	0.297 (12)
C8	0.6836 (9)	0.7925 (5)	0.8522 (9)	0.048 (4)	0.297 (12)
C9	0.7034 (10)	0.8476 (5)	0.8807 (10)	0.062 (4)	0.297 (12)
H9A	0.6521	0.8759	0.8491	0.075*	0.297 (12)
C10	0.7983 (11)	0.8614 (6)	0.9553 (9)	0.065 (4)	0.297 (12)
H10A	0.8119	0.8990	0.9747	0.079*	0.297 (12)
C11	0.8734 (10)	0.8200 (7)	1.0014 (8)	0.058 (4)	0.297 (12)
H11A	0.9383	0.8294	1.0524	0.069*	0.297 (12)
C12	0.8536 (11)	0.7649 (6)	0.9729 (9)	0.059 (4)	0.297 (12)
H12A	0.9049	0.7367	1.0044	0.071*	0.297 (12)
C13	0.7587 (11)	0.7512 (5)	0.8983 (9)	0.052 (4)	0.297 (12)
H13A	0.7452	0.7135	0.8789	0.063*	0.297 (12)
C7'	0.6083 (5)	0.7637 (3)	0.7604 (4)	0.0380 (16)	0.703 (12)
H7'A	0.5756	0.7994	0.7313	0.046*	0.703 (12)
H7'B	0.6348	0.7432	0.7187	0.046*	0.703 (12)
C8'	0.7043 (4)	0.7750 (3)	0.8480 (3)	0.0466 (19)	0.703 (12)
C9'	0.7174 (5)	0.8234 (4)	0.8986 (5)	0.084 (3)	0.703 (12)
H9'A	0.6625	0.8519	0.8791	0.100*	0.703 (12)
C10'	0.8108 (6)	0.8303 (4)	0.9778 (5)	0.091 (3)	0.703 (12)
H10B	0.8197	0.8635	1.0124	0.109*	0.703 (12)
C11'	0.8911 (5)	0.7887 (4)	1.0063 (4)	0.075 (3)	0.703 (12)
H11B	0.9549	0.7934	1.0604	0.090*	0.703 (12)
C12'	0.8780 (5)	0.7402 (3)	0.9557 (5)	0.081 (3)	0.703 (12)
H12B	0.9329	0.7118	0.9752	0.097*	0.703 (12)
C13'	0.7846 (5)	0.7334 (3)	0.8765 (5)	0.069 (3)	0.703 (12)
H13B	0.7757	0.7002	0.8419	0.083*	0.703 (12)
C14	0.3482 (5)	0.7028 (2)	0.8713 (3)	0.0541 (14)
H14A	0.4306	0.7021	0.8973	0.065*
H14B	0.3208	0.6643	0.8714	0.065*
C15	0.3055 (4)	0.74031 (19)	0.9266 (2)	0.0364 (10)
C16	0.1929 (4)	0.7457 (2)	0.9050 (3)	0.0490 (12)
H16A	0.1421	0.7247	0.8564	0.059*
C17	0.1529 (5)	0.7818 (3)	0.9542 (3)	0.0601 (16)
H17A	0.0750	0.7864	0.9379	0.072*
C18	0.2271 (5)	0.8110 (2)	1.0268 (3)	0.0583 (15)
H18A	0.2003	0.8360	1.0600	0.070*
C19	0.3400 (5)	0.8038 (2)	1.0509 (3)	0.0510 (13)
H19A	0.3911	0.8227	1.1021	0.061*
C20	0.3786 (4)	0.7688 (2)	1.0002 (3)	0.0454 (11)
H20A	0.4564	0.7644	1.0163	0.054*
C21	0.0558 (3)	0.65825 (18)	0.6276 (3)	0.0314 (9)
H21A	0.0304	0.6728	0.5650	0.038*
H21B	0.0463	0.6879	0.6672	0.038*
C22	−0.0105 (3)	0.60764 (19)	0.6309 (3)	0.0331 (9)
C23	−0.0186 (5)	0.5910 (3)	0.7108 (3)	0.0574 (15)
H23A	0.0152	0.6130	0.7637	0.069*
C24	−0.0749 (5)	0.5429 (3)	0.7155 (4)	0.0666 (18)
H24A	−0.0769	0.5313	0.7717	0.080*
C25	−0.1284 (4)	0.5117 (2)	0.6381 (4)	0.0546 (14)
H25A	−0.1677	0.4789	0.6408	0.065*
C26	−0.1240 (4)	0.5289 (2)	0.5570 (4)	0.0474 (12)
H26A	−0.1611	0.5080	0.5035	0.057*
C27	−0.0655 (4)	0.5766 (2)	0.5533 (3)	0.0392 (10)
H27A	−0.0631	0.5881	0.4971	0.047*
C28	0.0528 (3)	0.70332 (17)	0.3506 (2)	0.0264 (8)
C29	0.0174 (3)	0.76462 (17)	0.3406 (2)	0.0270 (8)
C30	0.0598 (4)	0.80196 (18)	0.4116 (3)	0.0348 (9)
H30A	0.1088	0.7892	0.4693	0.042*
C31	0.0312 (4)	0.8580 (2)	0.3990 (3)	0.0440 (11)
H31A	0.0607	0.8831	0.4484	0.053*
C32	−0.0395 (4)	0.8778 (2)	0.3158 (4)	0.0444 (11)
H32A	−0.0584	0.9162	0.3076	0.053*
C33	−0.0819 (4)	0.8409 (2)	0.2455 (3)	0.0445 (11)
H33A	−0.1307	0.8542	0.1881	0.053*
C34	−0.0554 (4)	0.78455 (19)	0.2562 (3)	0.0351 (9)
H34A	−0.0863	0.7597	0.2066	0.042*
C35	−0.0455 (3)	0.66308 (17)	0.3320 (2)	0.0263 (8)
C36	−0.1458 (3)	0.68060 (19)	0.3359 (2)	0.0311 (9)
H36A	−0.1558	0.7188	0.3468	0.037*
C37	−0.2317 (3)	0.6429 (2)	0.3241 (3)	0.0349 (9)
H37A	−0.3002	0.6558	0.3254	0.042*
C38	−0.2187 (4)	0.58662 (19)	0.3105 (3)	0.0343 (9)
H38A	−0.2771	0.5610	0.3035	0.041*
C39	−0.1181 (3)	0.56842 (18)	0.3073 (2)	0.0327 (9)
H39A	−0.1077	0.5301	0.2980	0.039*
C40	−0.0329 (3)	0.60646 (17)	0.3179 (2)	0.0302 (9)
H40A	0.0350	0.5936	0.3154	0.036*
C41	0.1170 (3)	0.69557 (16)	0.2873 (2)	0.0265 (8)
C42	0.0660 (4)	0.6752 (2)	0.1995 (3)	0.0384 (10)
H42A	−0.0073	0.6606	0.1800	0.046*
C43	0.1215 (4)	0.6760 (2)	0.1397 (3)	0.0462 (12)
H43A	0.0853	0.6626	0.0796	0.055*
C44	0.2288 (4)	0.6961 (2)	0.1680 (3)	0.0454 (11)
H44A	0.2668	0.6964	0.1276	0.055*
C45	0.2812 (4)	0.7162 (2)	0.2561 (3)	0.0394 (10)
H45A	0.3550	0.7303	0.2757	0.047*
C46	0.2251 (3)	0.71561 (18)	0.3153 (3)	0.0327 (9)
H46A	0.2613	0.7290	0.3754	0.039*
C47	0.6728 (3)	0.63977 (16)	0.5524 (2)	0.0240 (8)
H47A	0.7280	0.6102	0.5544	0.029*
C48	0.5579 (3)	0.62040 (16)	0.4890 (2)	0.0244 (8)
H48A	0.5036	0.6520	0.4740	0.029*
C49	0.5322 (3)	0.57809 (16)	0.5495 (2)	0.0243 (8)
H49A	0.5757	0.5434	0.5515	0.029*
C50	0.5800 (3)	0.60618 (16)	0.6446 (2)	0.0225 (7)
C51	0.7163 (3)	0.69508 (17)	0.5345 (2)	0.0266 (8)
H51A	0.7856	0.7051	0.5857	0.032*
H51B	0.7327	0.6928	0.4789	0.032*
C52	0.6383 (3)	0.56817 (17)	0.7255 (2)	0.0253 (8)
H52A	0.6812	0.5392	0.7087	0.030*
H52B	0.6908	0.5902	0.7762	0.030*
C53	0.4604 (3)	0.58220 (19)	0.3418 (2)	0.0327 (9)
H53A	0.4051	0.6121	0.3342	0.039*
H53B	0.4338	0.5479	0.3616	0.039*
C54	0.4739 (3)	0.57177 (18)	0.2529 (2)	0.0314 (9)
C55	0.4870 (5)	0.5187 (2)	0.2249 (3)	0.0483 (12)
H55A	0.4871	0.4876	0.2618	0.058*
C56	0.5000 (5)	0.5101 (2)	0.1427 (3)	0.0541 (14)
H56A	0.5083	0.4734	0.1238	0.065*
C57	0.5007 (4)	0.5550 (2)	0.0894 (3)	0.0483 (12)
H57A	0.5089	0.5494	0.0333	0.058*
C58	0.4897 (4)	0.6072 (2)	0.1169 (3)	0.0427 (11)
H58A	0.4911	0.6382	0.0803	0.051*
C59	0.4766 (4)	0.61606 (19)	0.1980 (3)	0.0344 (9)
H59A	0.4693	0.6530	0.2162	0.041*
C60	0.3917 (3)	0.51746 (17)	0.5588 (2)	0.0288 (8)
H60A	0.4025	0.5274	0.6218	0.035*
H60B	0.4420	0.4861	0.5608	0.035*
C61	0.2728 (3)	0.50024 (16)	0.5077 (3)	0.0298 (8)
C62	0.2310 (4)	0.4924 (2)	0.4141 (3)	0.0401 (10)
H62A	0.2753	0.5015	0.3805	0.048*
C63	0.1239 (5)	0.4712 (2)	0.3702 (4)	0.0577 (16)
H63A	0.0958	0.4649	0.3067	0.069*
C64	0.0584 (4)	0.4594 (2)	0.4195 (5)	0.0592 (17)
H64A	−0.0143	0.4446	0.3897	0.071*
C65	0.0985 (4)	0.4691 (2)	0.5113 (5)	0.0582 (15)
H65A	0.0526	0.4618	0.5443	0.070*
C66	0.2050 (4)	0.4892 (2)	0.5556 (4)	0.0427 (11)
H66A	0.2322	0.4956	0.6190	0.051*
C67	0.6586 (3)	0.79340 (16)	0.5081 (3)	0.0292 (8)
C68	0.7755 (4)	0.80729 (18)	0.5754 (3)	0.0343 (9)
C69	0.7926 (5)	0.8158 (3)	0.6672 (3)	0.0558 (15)
H69A	0.7304	0.8170	0.6845	0.067*
C70	0.8985 (5)	0.8223 (3)	0.7322 (4)	0.075 (2)
H70A	0.9081	0.8288	0.7935	0.090*
C71	0.9904 (5)	0.8195 (3)	0.7089 (4)	0.0696 (19)
H71A	1.0632	0.8226	0.7541	0.083*
C72	0.9757 (4)	0.8122 (2)	0.6196 (4)	0.0530 (14)
H72A	1.0386	0.8115	0.6029	0.064*
C73	0.8683 (4)	0.80569 (19)	0.5530 (3)	0.0367 (10)
H73A	0.8594	0.8001	0.4917	0.044*
C74	0.6468 (3)	0.80045 (17)	0.4087 (2)	0.0262 (8)
C75	0.6804 (3)	0.85011 (17)	0.3810 (3)	0.0289 (8)
H75A	0.7108	0.8789	0.4241	0.035*
C76	0.6709 (4)	0.85842 (18)	0.2935 (3)	0.0339 (9)
H76A	0.6947	0.8926	0.2766	0.041*
C77	0.6263 (4)	0.81661 (19)	0.2293 (3)	0.0378 (10)
H77A	0.6209	0.8217	0.1688	0.045*
C78	0.5897 (4)	0.76744 (19)	0.2546 (3)	0.0359 (10)
H78A	0.5582	0.7389	0.2111	0.043*
C79	0.5991 (3)	0.75985 (17)	0.3437 (2)	0.0299 (8)
H79A	0.5725	0.7264	0.3602	0.036*
C80	0.5654 (4)	0.82761 (17)	0.5195 (3)	0.0318 (9)
C81	0.5792 (5)	0.8834 (2)	0.5477 (3)	0.0460 (12)
H81A	0.6494	0.9010	0.5624	0.055*
C82	0.4919 (5)	0.9129 (2)	0.5544 (4)	0.0582 (15)
H82A	0.5037	0.9502	0.5755	0.070*
C83	0.3886 (5)	0.8898 (2)	0.5313 (4)	0.0553 (14)
H83A	0.3292	0.9109	0.5361	0.066*
C84	0.3718 (4)	0.8355 (2)	0.5010 (3)	0.0444 (11)
H84A	0.3001	0.8192	0.4841	0.053*
C85	0.4589 (3)	0.80458 (18)	0.4949 (3)	0.0316 (9)
H85A	0.4462	0.7672	0.4738	0.038*
C86	0.6001 (3)	0.51067 (17)	0.8358 (2)	0.0287 (8)
C87	0.6600 (3)	0.54926 (19)	0.9170 (2)	0.0314 (9)
C88	0.6295 (4)	0.60510 (19)	0.9115 (3)	0.0361 (10)
H88A	0.5783	0.6199	0.8562	0.043*
C89	0.6742 (4)	0.6393 (2)	0.9870 (3)	0.0482 (12)
H89A	0.6527	0.6773	0.9834	0.058*
C90	0.7505 (5)	0.6179 (3)	1.0683 (3)	0.0576 (15)
H90A	0.7810	0.6413	1.1198	0.069*
C91	0.7812 (5)	0.5630 (3)	1.0735 (3)	0.0580 (15)
H91A	0.8335	0.5486	1.1286	0.070*
C92	0.7367 (4)	0.5285 (2)	0.9993 (3)	0.0444 (11)
H92A	0.7581	0.4904	1.0039	0.053*
C93	0.6691 (3)	0.46293 (18)	0.8195 (2)	0.0293 (8)
C94	0.7859 (4)	0.46325 (19)	0.8489 (3)	0.0362 (10)
H94A	0.8273	0.4923	0.8875	0.043*
C95	0.8414 (4)	0.4216 (2)	0.8221 (3)	0.0415 (11)
H95A	0.9204	0.4221	0.8436	0.050*
C96	0.7826 (4)	0.3794 (2)	0.7644 (3)	0.0440 (11)
H96A	0.8209	0.3514	0.7456	0.053*
C97	0.6667 (4)	0.3784 (2)	0.7341 (3)	0.0428 (11)
H97A	0.6258	0.3495	0.6948	0.051*
C98	0.6117 (4)	0.41960 (18)	0.7615 (3)	0.0344 (9)
H98A	0.5328	0.4185	0.7405	0.041*
C99	0.4966 (4)	0.49013 (17)	0.8505 (2)	0.0304 (9)
C100	0.5040 (4)	0.44600 (19)	0.9099 (3)	0.0387 (10)
H10C	0.5727	0.4269	0.9382	0.046*
C101	0.4108 (5)	0.4299 (2)	0.9280 (3)	0.0450 (12)
H10D	0.4168	0.3999	0.9686	0.054*
C102	0.3118 (5)	0.4566 (2)	0.8880 (3)	0.0479 (13)
H10E	0.2491	0.4452	0.9005	0.058*
C103	0.3018 (4)	0.5013 (2)	0.8279 (3)	0.0431 (11)
H10F	0.2326	0.5200	0.8000	0.052*
C104	0.3938 (4)	0.51772 (19)	0.8099 (3)	0.0353 (9)
H10G	0.3874	0.5479	0.7697	0.042*
O12	0.2152 (9)	0.9259 (5)	0.6968 (7)	0.077 (3)	0.50
C106	0.3719 (10)	0.8650 (5)	0.7659 (8)	0.067 (3)	0.50
H10H	0.3975	0.8793	0.7197	0.101*	0.50
H10I	0.3499	0.8259	0.7531	0.101*	0.50
H10J	0.4322	0.8679	0.8256	0.101*	0.50
C107	0.2739 (7)	0.8986 (3)	0.7650 (6)	0.048 (3)	0.50
C108	0.2489 (7)	0.8981 (5)	0.8494 (6)	0.054 (3)	0.50
H10K	0.3092	0.9180	0.8979	0.065*	0.50
H10L	0.2488	0.8591	0.8692	0.065*	0.50
C109	0.1372 (8)	0.9251 (5)	0.8380 (8)	0.062 (3)	0.50
H10M	0.1238	0.9206	0.8940	0.094*	0.50
H10N	0.0772	0.9070	0.7880	0.094*	0.50
H10O	0.1393	0.9648	0.8248	0.094*	0.50
C110	0.223 (2)	0.9303 (9)	0.8091 (14)	0.064 (6)	0.25
H11C	0.2557	0.9677	0.8199	0.097*	0.25
H11D	0.2581	0.9073	0.8633	0.097*	0.25
H11E	0.1429	0.9329	0.7954	0.097*	0.25
O13	0.219 (2)	0.9301 (9)	0.6573 (14)	0.083 (7)	0.25
C111	0.2417 (11)	0.9040 (7)	0.7303 (11)	0.065 (9)	0.25
C112	0.2877 (14)	0.8455 (6)	0.7423 (11)	0.042 (4)	0.25
H11F	0.2861	0.8306	0.6840	0.050*	0.25
H11G	0.2437	0.8206	0.7653	0.050*	0.25
C113	0.4100 (14)	0.8503 (10)	0.8122 (15)	0.052 (5)	0.25
H11H	0.4467	0.8139	0.8188	0.078*	0.25
H11I	0.4097	0.8621	0.8709	0.078*	0.25
H11J	0.4503	0.8777	0.7909	0.078*	0.25
O14	0.9169 (8)	−0.0196 (4)	1.0494 (6)	0.073 (3)	0.462 (11)
H14	0.8900	−0.0484	1.0189	0.109*	0.462 (11)
C114	0.8752 (15)	0.0273 (7)	0.9935 (13)	0.107 (6)	0.462 (11)
H11K	0.9158	0.0606	1.0239	0.160*	0.462 (11)
H11L	0.7959	0.0318	0.9816	0.160*	0.462 (11)
H11M	0.8850	0.0220	0.9361	0.160*	0.462 (11)
O15	0.8288 (11)	0.0822 (5)	1.0303 (7)	0.077 (4)	0.378 (11)
H15	0.7995	0.0672	1.0633	0.115*	0.378 (11)
C115	0.8056 (14)	0.0492 (6)	0.9491 (9)	0.068 (5)	0.378 (11)
H11N	0.8243	0.0708	0.9048	0.102*	0.378 (11)
H11O	0.7265	0.0394	0.9235	0.102*	0.378 (11)
H11P	0.8504	0.0151	0.9643	0.102*	0.378 (11)
O16	0.966 (2)	−0.0412 (13)	0.9074 (19)	0.080 (10)	0.161 (10)
H16	0.9413	−0.0713	0.9192	0.120*	0.161 (10)
C116	0.894 (4)	0.0056 (18)	0.901 (4)	0.097 (16)	0.161 (10)
H11Q	0.9240	0.0277	0.9570	0.145*	0.161 (10)
H11R	0.8194	−0.0080	0.8936	0.145*	0.161 (10)
H11S	0.8884	0.0288	0.8495	0.145*	0.161 (10)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O1	0.0225 (13)	0.0282 (13)	0.0225 (11)	−0.0010 (11)	0.0090 (10)	0.0009 (10)
O2	0.0298 (15)	0.0401 (16)	0.0229 (12)	−0.0098 (12)	0.0078 (11)	−0.0036 (11)
O3	0.0350 (15)	0.0358 (15)	0.0229 (12)	0.0027 (12)	0.0158 (11)	−0.0026 (11)
O4	0.0225 (14)	0.0337 (15)	0.0343 (13)	−0.0002 (12)	0.0131 (11)	0.0039 (12)
O5	0.0218 (13)	0.0289 (13)	0.0224 (11)	−0.0035 (11)	0.0087 (10)	−0.0007 (10)
O6	0.0258 (14)	0.0270 (13)	0.0227 (12)	0.0049 (11)	0.0067 (10)	−0.0002 (10)
O7	0.0256 (13)	0.0312 (14)	0.0200 (11)	−0.0072 (11)	0.0112 (10)	0.0000 (10)
O8	0.0261 (14)	0.0272 (14)	0.0320 (13)	−0.0028 (11)	0.0136 (11)	0.0023 (11)
O9	0.0284 (14)	0.0398 (16)	0.0205 (12)	0.0000 (12)	0.0114 (10)	−0.0039 (11)
O10	0.0222 (13)	0.0263 (13)	0.0243 (12)	−0.0045 (10)	0.0073 (10)	0.0002 (10)
O11	0.0247 (14)	0.0316 (14)	0.0205 (12)	−0.0042 (11)	0.0089 (10)	0.0029 (10)
C1	0.0225 (19)	0.0294 (19)	0.0207 (16)	0.0009 (15)	0.0065 (14)	0.0005 (14)
C2	0.029 (2)	0.0291 (19)	0.0213 (16)	−0.0075 (16)	0.0090 (15)	−0.0017 (14)
C3	0.027 (2)	0.031 (2)	0.0222 (16)	−0.0010 (16)	0.0150 (15)	−0.0039 (14)
C4	0.0254 (19)	0.0270 (19)	0.0274 (17)	−0.0026 (15)	0.0145 (15)	−0.0016 (14)
C5	0.0238 (19)	0.0251 (19)	0.0249 (17)	−0.0012 (15)	0.0127 (14)	0.0003 (14)
C6	0.0239 (19)	0.0249 (18)	0.0258 (17)	0.0004 (15)	0.0083 (14)	−0.0020 (14)
C7	0.036 (3)	0.050 (4)	0.033 (2)	−0.013 (3)	0.018 (2)	−0.007 (2)
C8	0.047 (6)	0.049 (6)	0.048 (5)	−0.011 (5)	0.020 (5)	−0.002 (5)
C9	0.059 (7)	0.060 (7)	0.072 (7)	−0.015 (6)	0.030 (5)	0.002 (6)
C10	0.070 (7)	0.066 (7)	0.067 (7)	−0.018 (6)	0.033 (5)	−0.008 (6)
C11	0.057 (7)	0.073 (7)	0.049 (6)	−0.005 (6)	0.027 (5)	−0.005 (6)
C12	0.061 (7)	0.062 (7)	0.059 (6)	−0.002 (6)	0.027 (5)	−0.001 (6)
C13	0.057 (6)	0.052 (6)	0.053 (6)	−0.002 (6)	0.027 (5)	0.003 (5)
C7'	0.036 (3)	0.050 (4)	0.033 (2)	−0.013 (3)	0.018 (2)	−0.007 (2)
C8'	0.043 (3)	0.068 (4)	0.032 (3)	−0.023 (3)	0.019 (3)	−0.004 (3)
C9'	0.072 (5)	0.096 (6)	0.071 (5)	−0.003 (5)	0.013 (4)	−0.025 (5)
C10'	0.082 (5)	0.116 (6)	0.066 (5)	−0.005 (5)	0.019 (4)	−0.024 (5)
C11'	0.063 (5)	0.101 (6)	0.056 (4)	−0.017 (4)	0.016 (4)	−0.007 (4)
C12'	0.063 (5)	0.094 (6)	0.077 (5)	−0.009 (4)	0.015 (4)	0.025 (4)
C13'	0.059 (4)	0.077 (5)	0.067 (4)	−0.014 (4)	0.019 (4)	0.009 (4)
C14	0.081 (4)	0.058 (3)	0.027 (2)	0.028 (3)	0.026 (2)	0.006 (2)
C15	0.050 (3)	0.040 (2)	0.0227 (17)	0.010 (2)	0.0185 (18)	0.0046 (16)
C16	0.054 (3)	0.059 (3)	0.032 (2)	−0.005 (3)	0.014 (2)	−0.008 (2)
C17	0.046 (3)	0.098 (5)	0.041 (3)	0.021 (3)	0.023 (2)	0.010 (3)
C18	0.087 (4)	0.060 (3)	0.036 (2)	0.026 (3)	0.032 (3)	0.001 (2)
C19	0.071 (4)	0.040 (3)	0.034 (2)	0.002 (2)	0.011 (2)	−0.0075 (19)
C20	0.038 (3)	0.057 (3)	0.037 (2)	0.002 (2)	0.0106 (19)	0.001 (2)
C21	0.023 (2)	0.036 (2)	0.039 (2)	0.0033 (17)	0.0165 (16)	0.0017 (17)
C22	0.024 (2)	0.042 (2)	0.037 (2)	0.0029 (18)	0.0165 (17)	0.0085 (18)
C23	0.049 (3)	0.087 (4)	0.038 (2)	−0.024 (3)	0.018 (2)	0.002 (3)
C24	0.061 (4)	0.087 (4)	0.051 (3)	−0.023 (3)	0.020 (3)	0.023 (3)
C25	0.034 (3)	0.050 (3)	0.084 (4)	0.001 (2)	0.028 (3)	0.022 (3)
C26	0.046 (3)	0.038 (3)	0.063 (3)	−0.005 (2)	0.027 (2)	−0.008 (2)
C27	0.039 (2)	0.044 (2)	0.041 (2)	−0.003 (2)	0.0226 (19)	0.0001 (19)
C28	0.0230 (19)	0.033 (2)	0.0222 (16)	0.0042 (16)	0.0078 (14)	−0.0020 (14)
C29	0.022 (2)	0.033 (2)	0.0315 (18)	0.0034 (16)	0.0158 (16)	0.0051 (15)
C30	0.033 (2)	0.033 (2)	0.039 (2)	0.0040 (18)	0.0137 (18)	−0.0033 (17)
C31	0.043 (3)	0.034 (2)	0.055 (3)	0.004 (2)	0.019 (2)	−0.004 (2)
C32	0.050 (3)	0.031 (2)	0.063 (3)	0.012 (2)	0.034 (2)	0.012 (2)
C33	0.043 (3)	0.045 (3)	0.049 (3)	0.017 (2)	0.022 (2)	0.016 (2)
C34	0.033 (2)	0.040 (2)	0.034 (2)	0.0051 (19)	0.0145 (17)	0.0034 (17)
C35	0.024 (2)	0.033 (2)	0.0212 (16)	0.0034 (16)	0.0077 (14)	0.0023 (14)
C36	0.029 (2)	0.037 (2)	0.0279 (18)	0.0028 (18)	0.0121 (16)	−0.0016 (16)
C37	0.025 (2)	0.050 (3)	0.0293 (19)	0.0007 (19)	0.0098 (16)	−0.0029 (18)
C38	0.029 (2)	0.042 (2)	0.0303 (19)	−0.0092 (18)	0.0085 (16)	−0.0010 (17)
C39	0.034 (2)	0.032 (2)	0.0243 (17)	0.0008 (18)	0.0026 (16)	−0.0020 (15)
C40	0.028 (2)	0.034 (2)	0.0236 (17)	0.0035 (17)	0.0053 (15)	−0.0010 (15)
C41	0.027 (2)	0.029 (2)	0.0255 (17)	0.0067 (16)	0.0121 (15)	0.0039 (15)
C42	0.033 (2)	0.052 (3)	0.031 (2)	0.006 (2)	0.0129 (17)	−0.0056 (19)
C43	0.046 (3)	0.068 (3)	0.031 (2)	0.013 (2)	0.021 (2)	0.003 (2)
C44	0.051 (3)	0.056 (3)	0.042 (2)	0.013 (2)	0.032 (2)	0.011 (2)
C45	0.035 (2)	0.043 (3)	0.046 (2)	0.002 (2)	0.023 (2)	0.0096 (19)
C46	0.027 (2)	0.034 (2)	0.039 (2)	0.0045 (17)	0.0159 (17)	0.0022 (17)
C47	0.0233 (19)	0.0304 (19)	0.0209 (16)	−0.0012 (16)	0.0114 (14)	−0.0009 (14)
C48	0.0243 (19)	0.0290 (19)	0.0206 (16)	−0.0021 (15)	0.0092 (14)	−0.0016 (14)
C49	0.0197 (18)	0.0295 (19)	0.0247 (17)	−0.0019 (15)	0.0097 (14)	0.0001 (14)
C50	0.0183 (18)	0.0282 (18)	0.0229 (16)	−0.0032 (14)	0.0099 (14)	0.0017 (14)
C51	0.0223 (19)	0.033 (2)	0.0267 (17)	−0.0021 (16)	0.0123 (15)	0.0030 (15)
C52	0.0213 (19)	0.033 (2)	0.0217 (16)	−0.0028 (16)	0.0085 (14)	0.0037 (15)
C53	0.032 (2)	0.043 (2)	0.0234 (17)	−0.0065 (18)	0.0101 (16)	−0.0070 (16)
C54	0.030 (2)	0.039 (2)	0.0238 (17)	−0.0006 (17)	0.0084 (15)	−0.0036 (16)
C55	0.075 (4)	0.036 (2)	0.035 (2)	−0.002 (2)	0.021 (2)	−0.0049 (19)
C56	0.077 (4)	0.048 (3)	0.038 (2)	0.007 (3)	0.022 (2)	−0.008 (2)
C57	0.056 (3)	0.065 (3)	0.028 (2)	0.003 (3)	0.020 (2)	−0.006 (2)
C58	0.047 (3)	0.052 (3)	0.031 (2)	−0.001 (2)	0.0181 (19)	0.0017 (19)
C59	0.033 (2)	0.036 (2)	0.035 (2)	−0.0040 (18)	0.0134 (17)	−0.0032 (17)
C60	0.030 (2)	0.030 (2)	0.0255 (17)	−0.0064 (16)	0.0083 (15)	0.0015 (14)
C61	0.026 (2)	0.0201 (18)	0.040 (2)	−0.0021 (15)	0.0092 (16)	−0.0025 (15)
C62	0.028 (2)	0.042 (2)	0.042 (2)	0.0015 (19)	0.0036 (18)	−0.0120 (19)
C63	0.045 (3)	0.040 (3)	0.062 (3)	0.006 (2)	−0.010 (3)	−0.011 (2)
C64	0.029 (3)	0.030 (2)	0.098 (5)	−0.003 (2)	0.000 (3)	0.008 (3)
C65	0.035 (3)	0.045 (3)	0.093 (4)	−0.002 (2)	0.023 (3)	0.021 (3)
C66	0.037 (3)	0.036 (2)	0.057 (3)	−0.005 (2)	0.020 (2)	0.008 (2)
C67	0.032 (2)	0.0256 (19)	0.0299 (18)	−0.0068 (16)	0.0119 (16)	0.0016 (15)
C68	0.034 (2)	0.036 (2)	0.0297 (19)	−0.0127 (18)	0.0086 (17)	0.0022 (16)
C69	0.054 (3)	0.075 (4)	0.033 (2)	−0.034 (3)	0.011 (2)	−0.001 (2)
C70	0.067 (4)	0.108 (5)	0.035 (2)	−0.046 (4)	0.002 (3)	0.011 (3)
C71	0.042 (3)	0.087 (5)	0.055 (3)	−0.027 (3)	−0.009 (3)	0.020 (3)
C72	0.036 (3)	0.051 (3)	0.063 (3)	−0.006 (2)	0.008 (2)	0.019 (2)
C73	0.030 (2)	0.035 (2)	0.038 (2)	−0.0067 (18)	0.0060 (18)	0.0048 (17)
C74	0.0207 (19)	0.030 (2)	0.0285 (18)	−0.0007 (15)	0.0098 (15)	0.0031 (15)
C75	0.030 (2)	0.027 (2)	0.0322 (19)	−0.0021 (16)	0.0143 (16)	0.0032 (15)
C76	0.038 (2)	0.030 (2)	0.040 (2)	0.0030 (18)	0.0217 (18)	0.0089 (17)
C77	0.045 (3)	0.042 (2)	0.032 (2)	0.006 (2)	0.0206 (19)	0.0073 (18)
C78	0.044 (3)	0.037 (2)	0.0249 (18)	−0.0009 (19)	0.0108 (17)	−0.0017 (16)
C79	0.029 (2)	0.032 (2)	0.0281 (18)	−0.0011 (17)	0.0102 (16)	0.0053 (16)
C80	0.043 (3)	0.027 (2)	0.0298 (18)	−0.0042 (18)	0.0195 (17)	−0.0003 (15)
C81	0.056 (3)	0.039 (2)	0.055 (3)	−0.013 (2)	0.034 (2)	−0.009 (2)
C82	0.091 (5)	0.033 (3)	0.071 (3)	−0.007 (3)	0.054 (3)	−0.012 (2)
C83	0.075 (4)	0.046 (3)	0.066 (3)	0.009 (3)	0.051 (3)	0.002 (2)
C84	0.050 (3)	0.042 (3)	0.048 (3)	0.005 (2)	0.026 (2)	0.006 (2)
C85	0.033 (2)	0.030 (2)	0.0328 (19)	0.0018 (17)	0.0129 (17)	0.0030 (16)
C86	0.033 (2)	0.034 (2)	0.0209 (16)	−0.0009 (17)	0.0113 (15)	0.0016 (15)
C87	0.032 (2)	0.043 (2)	0.0218 (17)	−0.0084 (18)	0.0132 (16)	−0.0031 (16)
C88	0.038 (2)	0.041 (2)	0.033 (2)	−0.014 (2)	0.0178 (18)	−0.0074 (18)
C89	0.050 (3)	0.054 (3)	0.048 (3)	−0.024 (2)	0.026 (2)	−0.025 (2)
C90	0.053 (3)	0.086 (4)	0.035 (2)	−0.025 (3)	0.019 (2)	−0.028 (3)
C91	0.054 (3)	0.090 (4)	0.024 (2)	−0.012 (3)	0.008 (2)	−0.010 (2)
C92	0.047 (3)	0.062 (3)	0.0207 (18)	−0.006 (2)	0.0079 (18)	−0.0022 (19)
C93	0.033 (2)	0.036 (2)	0.0213 (16)	−0.0015 (17)	0.0134 (15)	0.0053 (15)
C94	0.041 (2)	0.041 (2)	0.0274 (19)	−0.001 (2)	0.0145 (17)	0.0091 (17)
C95	0.038 (3)	0.047 (3)	0.045 (2)	0.007 (2)	0.022 (2)	0.016 (2)
C96	0.056 (3)	0.039 (2)	0.049 (3)	0.006 (2)	0.033 (2)	0.010 (2)
C97	0.061 (3)	0.037 (2)	0.039 (2)	0.001 (2)	0.029 (2)	0.0009 (18)
C98	0.040 (2)	0.039 (2)	0.0276 (19)	−0.0023 (19)	0.0161 (17)	0.0050 (17)
C99	0.043 (2)	0.031 (2)	0.0239 (17)	−0.0100 (18)	0.0198 (16)	−0.0044 (15)
C100	0.059 (3)	0.035 (2)	0.0286 (19)	−0.010 (2)	0.024 (2)	−0.0053 (17)
C101	0.074 (4)	0.038 (2)	0.038 (2)	−0.024 (2)	0.039 (2)	−0.0126 (19)
C102	0.059 (3)	0.049 (3)	0.054 (3)	−0.028 (3)	0.041 (3)	−0.022 (2)
C103	0.040 (3)	0.052 (3)	0.048 (2)	−0.014 (2)	0.029 (2)	−0.019 (2)
C104	0.039 (2)	0.037 (2)	0.034 (2)	−0.0098 (19)	0.0201 (18)	−0.0091 (17)
O12	0.073 (6)	0.083 (6)	0.070 (6)	0.011 (5)	0.023 (5)	0.004 (5)
C106	0.095 (8)	0.052 (6)	0.059 (6)	0.002 (6)	0.034 (6)	0.004 (5)
C107	0.043 (5)	0.050 (5)	0.044 (5)	−0.014 (4)	0.008 (5)	−0.005 (4)
C108	0.051 (6)	0.055 (6)	0.043 (5)	−0.010 (5)	0.002 (4)	0.006 (4)
C109	0.065 (6)	0.049 (5)	0.063 (6)	−0.007 (5)	0.013 (5)	−0.008 (5)
C110	0.074 (10)	0.062 (10)	0.064 (9)	0.010 (8)	0.034 (8)	0.000 (8)
O13	0.071 (10)	0.086 (10)	0.095 (11)	0.029 (8)	0.035 (8)	0.012 (9)
C111	0.060 (12)	0.062 (12)	0.077 (13)	0.005 (9)	0.032 (9)	−0.006 (9)
C112	0.036 (8)	0.040 (8)	0.053 (8)	0.023 (6)	0.021 (6)	−0.003 (6)
C113	0.052 (9)	0.046 (9)	0.062 (9)	−0.002 (7)	0.026 (7)	0.000 (8)
O14	0.063 (5)	0.083 (6)	0.067 (5)	0.022 (4)	0.018 (4)	0.013 (4)
C114	0.087 (8)	0.129 (9)	0.109 (8)	−0.029 (6)	0.043 (6)	0.025 (6)
O15	0.086 (7)	0.076 (6)	0.065 (6)	−0.011 (5)	0.026 (5)	0.023 (5)
C115	0.056 (7)	0.057 (7)	0.072 (7)	−0.002 (5)	0.003 (5)	0.032 (5)
O16	0.089 (12)	0.084 (12)	0.069 (11)	−0.014 (7)	0.032 (7)	−0.012 (7)
C116	0.095 (17)	0.098 (17)	0.097 (17)	−0.002 (7)	0.036 (9)	0.010 (7)

Geometric parameters (Å, º) top

O1—C1	1.419 (5)	C53—C54	1.515 (5)
O1—C50	1.422 (5)	C53—H53A	0.9900
O2—C7	1.421 (8)	C53—H53B	0.9900
O2—C7'	1.435 (6)	C54—C55	1.383 (6)
O2—C2	1.440 (4)	C54—C59	1.388 (6)
O3—C14	1.421 (5)	C55—C56	1.400 (7)
O3—C3	1.442 (4)	C55—H55A	0.9500
O4—C21	1.425 (5)	C56—C57	1.376 (8)
O4—C4	1.435 (5)	C56—H56A	0.9500
O5—C1	1.419 (4)	C57—C58	1.353 (7)
O5—C5	1.445 (4)	C57—H57A	0.9500
O6—C6	1.434 (5)	C58—C59	1.384 (6)
O6—C28	1.448 (4)	C58—H58A	0.9500
O7—C50	1.424 (4)	C59—H59A	0.9500
O7—C47	1.455 (4)	C60—C61	1.504 (5)
O8—C51	1.429 (5)	C60—H60A	0.9900
O8—C67	1.461 (5)	C60—H60B	0.9900
O9—C48	1.434 (4)	C61—C66	1.394 (6)
O9—C53	1.438 (5)	C61—C62	1.396 (6)
O10—C49	1.408 (4)	C62—C63	1.394 (7)
O10—C60	1.439 (5)	C62—H62A	0.9500
O11—C52	1.424 (4)	C63—C64	1.391 (9)
O11—C86	1.442 (4)	C63—H63A	0.9500
C1—C2	1.532 (5)	C64—C65	1.376 (9)
C1—H1A	1.0000	C64—H64A	0.9500
C2—C3	1.519 (5)	C65—C66	1.381 (7)
C2—H2A	1.0000	C65—H65A	0.9500
C3—C4	1.517 (5)	C66—H66A	0.9500
C3—H3A	1.0000	C67—C68	1.526 (6)
C4—C5	1.531 (5)	C67—C80	1.531 (6)
C4—H4A	1.0000	C67—C74	1.545 (5)
C5—C6	1.508 (5)	C68—C73	1.383 (7)
C5—H5A	1.0000	C68—C69	1.411 (6)
C6—H6A	0.9900	C69—C70	1.382 (7)
C6—H6B	0.9900	C69—H69A	0.9500
C7—C8	1.480 (8)	C70—C71	1.381 (10)
C7—H7A	0.9900	C70—H70A	0.9500
C7—H7B	0.9900	C71—C72	1.376 (9)
C8—C9	1.3900	C71—H71A	0.9500
C8—C13	1.3900	C72—C73	1.405 (6)
C9—C10	1.3900	C72—H72A	0.9500
C9—H9A	0.9500	C73—H73A	0.9500
C10—C11	1.3900	C74—C79	1.386 (6)
C10—H10A	0.9500	C74—C75	1.398 (6)
C11—C12	1.3900	C75—C76	1.370 (5)
C11—H11A	0.9500	C75—H75A	0.9500
C12—C13	1.3900	C76—C77	1.394 (6)
C12—H12A	0.9500	C76—H76A	0.9500
C13—H13A	0.9500	C77—C78	1.389 (6)
C7'—C8'	1.503 (5)	C77—H77A	0.9500
C7'—H7'A	0.9900	C78—C79	1.392 (5)
C7'—H7'B	0.9900	C78—H78A	0.9500
C8'—C9'	1.3900	C79—H79A	0.9500
C8'—C13'	1.3900	C80—C85	1.400 (6)
C9'—C10'	1.3900	C80—C81	1.403 (6)
C9'—H9'A	0.9500	C81—C82	1.374 (8)
C10'—C11'	1.3900	C81—H81A	0.9500
C10'—H10B	0.9500	C82—C83	1.366 (8)
C11'—C12'	1.3900	C82—H82A	0.9500
C11'—H11B	0.9500	C83—C84	1.378 (7)
C12'—C13'	1.3900	C83—H83A	0.9500
C12'—H12B	0.9500	C84—C85	1.387 (7)
C13'—H13B	0.9500	C84—H84A	0.9500
C14—C15	1.507 (6)	C85—H85A	0.9500
C14—H14A	0.9900	C86—C99	1.532 (6)
C14—H14B	0.9900	C86—C93	1.537 (6)
C15—C16	1.375 (7)	C86—C87	1.543 (5)
C15—C20	1.379 (6)	C87—C88	1.391 (7)
C16—C17	1.396 (8)	C87—C92	1.404 (6)
C16—H16A	0.9500	C88—C89	1.391 (6)
C17—C18	1.383 (9)	C88—H88A	0.9500
C17—H17A	0.9500	C89—C90	1.398 (8)
C18—C19	1.379 (8)	C89—H89A	0.9500
C18—H18A	0.9500	C90—C91	1.369 (9)
C19—C20	1.385 (7)	C90—H90A	0.9500
C19—H19A	0.9500	C91—C92	1.379 (7)
C20—H20A	0.9500	C91—H91A	0.9500
C21—C22	1.501 (6)	C92—H92A	0.9500
C21—H21A	0.9900	C93—C98	1.404 (6)
C21—H21B	0.9900	C93—C94	1.407 (6)
C22—C23	1.379 (6)	C94—C95	1.392 (7)
C22—C27	1.389 (6)	C94—H94A	0.9500
C23—C24	1.384 (8)	C95—C96	1.387 (7)
C23—H23A	0.9500	C95—H95A	0.9500
C24—C25	1.384 (9)	C96—C97	1.395 (7)
C24—H24A	0.9500	C96—H96A	0.9500
C25—C26	1.380 (8)	C97—C98	1.386 (6)
C25—H25A	0.9500	C97—H97A	0.9500
C26—C27	1.387 (7)	C98—H98A	0.9500
C26—H26A	0.9500	C99—C100	1.401 (6)
C27—H27A	0.9500	C99—C104	1.408 (6)
C28—C29	1.532 (6)	C100—C101	1.403 (7)
C28—C35	1.537 (6)	C100—H10C	0.9500
C28—C41	1.547 (5)	C101—C102	1.361 (8)
C29—C30	1.385 (6)	C101—H10D	0.9500
C29—C34	1.404 (5)	C102—C103	1.412 (8)
C30—C31	1.389 (6)	C102—H10E	0.9500
C30—H30A	0.9500	C103—C104	1.388 (6)
C31—C32	1.380 (7)	C103—H10F	0.9500
C31—H31A	0.9500	C104—H10G	0.9500
C32—C33	1.370 (7)	O12—C107	1.252 (9)
C32—H32A	0.9500	C106—C107	1.501 (9)
C33—C34	1.391 (7)	C106—H10H	0.9800
C33—H33A	0.9500	C106—H10I	0.9800
C34—H34A	0.9500	C106—H10J	0.9800
C35—C36	1.394 (6)	C107—C108	1.502 (8)
C35—C40	1.397 (6)	C108—C109	1.535 (9)
C36—C37	1.393 (6)	C108—H10K	0.9900
C36—H36A	0.9500	C108—H10L	0.9900
C37—C38	1.388 (7)	C109—H10M	0.9800
C37—H37A	0.9500	C109—H10N	0.9800
C38—C39	1.397 (6)	C109—H10O	0.9800
C38—H38A	0.9500	C110—C111	1.509 (10)
C39—C40	1.395 (6)	C110—H11C	0.9800
C39—H39A	0.9500	C110—H11D	0.9800
C40—H40A	0.9500	C110—H11E	0.9800
C41—C46	1.388 (6)	O13—C111	1.256 (10)
C41—C42	1.392 (5)	C111—C112	1.508 (10)
C42—C43	1.397 (6)	C112—C113	1.560 (10)
C42—H42A	0.9500	C112—H11F	0.9900
C43—C44	1.379 (7)	C112—H11G	0.9900
C43—H43A	0.9500	C113—H11H	0.9800
C44—C45	1.395 (7)	C113—H11I	0.9800
C44—H44A	0.9500	C113—H11J	0.9800
C45—C46	1.396 (6)	O14—C114	1.411 (10)
C45—H45A	0.9500	O14—H14	0.8400
C46—H46A	0.9500	C114—H11K	0.9800
C47—C51	1.512 (5)	C114—H11L	0.9800
C47—C48	1.524 (5)	C114—H11M	0.9800
C47—H47A	1.0000	O15—C115	1.450 (10)
C48—C49	1.523 (5)	O15—H15	0.8400
C48—H48A	1.0000	C115—H11N	0.9800
C49—C50	1.559 (5)	C115—H11O	0.9800
C49—H49A	1.0000	C115—H11P	0.9800
C50—C52	1.528 (5)	O16—C116	1.442 (11)
C51—H51A	0.9900	O16—H16	0.8400
C51—H51B	0.9900	C116—H11Q	0.9800
C52—H52A	0.9900	C116—H11R	0.9800
C52—H52B	0.9900	C116—H11S	0.9800

C1—O1—C50	120.2 (3)	O11—C52—H52A	109.8
C7—O2—C7'	26.7 (7)	C50—C52—H52A	109.8
C7—O2—C2	111.8 (5)	O11—C52—H52B	109.8
C7'—O2—C2	111.8 (3)	C50—C52—H52B	109.8
C14—O3—C3	113.4 (3)	H52A—C52—H52B	108.2
C21—O4—C4	115.2 (3)	O9—C53—C54	108.6 (3)
C1—O5—C5	112.8 (3)	O9—C53—H53A	110.0
C6—O6—C28	117.6 (3)	C54—C53—H53A	110.0
C50—O7—C47	110.8 (3)	O9—C53—H53B	110.0
C51—O8—C67	116.9 (3)	C54—C53—H53B	110.0
C48—O9—C53	112.6 (3)	H53A—C53—H53B	108.4
C49—O10—C60	113.7 (3)	C55—C54—C59	117.7 (4)
C52—O11—C86	116.1 (3)	C55—C54—C53	121.9 (4)
O1—C1—O5	112.9 (3)	C59—C54—C53	120.4 (4)
O1—C1—C2	106.1 (3)	C54—C55—C56	120.8 (5)
O5—C1—C2	108.1 (3)	C54—C55—H55A	119.6
O1—C1—H1A	109.9	C56—C55—H55A	119.6
O5—C1—H1A	109.9	C57—C56—C55	119.8 (5)
C2—C1—H1A	109.9	C57—C56—H56A	120.1
O2—C2—C3	108.7 (3)	C55—C56—H56A	120.1
O2—C2—C1	112.2 (3)	C58—C57—C56	119.8 (4)
C3—C2—C1	110.1 (3)	C58—C57—H57A	120.1
O2—C2—H2A	108.6	C56—C57—H57A	120.1
C3—C2—H2A	108.6	C57—C58—C59	120.8 (4)
C1—C2—H2A	108.6	C57—C58—H58A	119.6
O3—C3—C4	108.6 (3)	C59—C58—H58A	119.6
O3—C3—C2	110.5 (3)	C58—C59—C54	121.0 (4)
C4—C3—C2	109.4 (3)	C58—C59—H59A	119.5
O3—C3—H3A	109.4	C54—C59—H59A	119.5
C4—C3—H3A	109.4	O10—C60—C61	109.8 (3)
C2—C3—H3A	109.4	O10—C60—H60A	109.7
O4—C4—C3	108.4 (3)	C61—C60—H60A	109.7
O4—C4—C5	107.4 (3)	O10—C60—H60B	109.7
C3—C4—C5	111.0 (3)	C61—C60—H60B	109.7
O4—C4—H4A	110.0	H60A—C60—H60B	108.2
C3—C4—H4A	110.0	C66—C61—C62	119.5 (4)
C5—C4—H4A	110.0	C66—C61—C60	119.1 (4)
O5—C5—C6	107.0 (3)	C62—C61—C60	121.3 (4)
O5—C5—C4	111.4 (3)	C63—C62—C61	119.7 (5)
C6—C5—C4	114.6 (3)	C63—C62—H62A	120.1
O5—C5—H5A	107.9	C61—C62—H62A	120.1
C6—C5—H5A	107.9	C64—C63—C62	119.9 (5)
C4—C5—H5A	107.9	C64—C63—H63A	120.1
O6—C6—C5	108.4 (3)	C62—C63—H63A	120.1
O6—C6—H6A	110.0	C65—C64—C63	120.2 (5)
C5—C6—H6A	110.0	C65—C64—H64A	119.9
O6—C6—H6B	110.0	C63—C64—H64A	119.9
C5—C6—H6B	110.0	C64—C65—C66	120.3 (6)
H6A—C6—H6B	108.4	C64—C65—H65A	119.8
O2—C7—C8	114.1 (8)	C66—C65—H65A	119.8
O2—C7—H7A	108.7	C65—C66—C61	120.3 (5)
C8—C7—H7A	108.7	C65—C66—H66A	119.8
O2—C7—H7B	108.7	C61—C66—H66A	119.8
C8—C7—H7B	108.7	O8—C67—C68	108.6 (3)
H7A—C7—H7B	107.6	O8—C67—C80	103.8 (3)
C9—C8—C13	120.0	C68—C67—C80	114.8 (3)
C9—C8—C7	115.7 (7)	O8—C67—C74	109.9 (3)
C13—C8—C7	124.3 (7)	C68—C67—C74	112.6 (3)
C10—C9—C8	120.0	C80—C67—C74	106.8 (3)
C10—C9—H9A	120.0	C73—C68—C69	117.6 (4)
C8—C9—H9A	120.0	C73—C68—C67	122.9 (4)
C9—C10—C11	120.0	C69—C68—C67	119.1 (4)
C9—C10—H10A	120.0	C70—C69—C68	121.1 (6)
C11—C10—H10A	120.0	C70—C69—H69A	119.4
C12—C11—C10	120.0	C68—C69—H69A	119.4
C12—C11—H11A	120.0	C71—C70—C69	120.5 (6)
C10—C11—H11A	120.0	C71—C70—H70A	119.8
C11—C12—C13	120.0	C69—C70—H70A	119.8
C11—C12—H12A	120.0	C72—C71—C70	119.5 (5)
C13—C12—H12A	120.0	C72—C71—H71A	120.3
C12—C13—C8	120.0	C70—C71—H71A	120.3
C12—C13—H13A	120.0	C71—C72—C73	120.3 (5)
C8—C13—H13A	120.0	C71—C72—H72A	119.8
O2—C7'—C8'	109.6 (5)	C73—C72—H72A	119.8
O2—C7'—H7'A	109.8	C68—C73—C72	120.9 (4)
C8'—C7'—H7'A	109.8	C68—C73—H73A	119.5
O2—C7'—H7'B	109.8	C72—C73—H73A	119.5
C8'—C7'—H7'B	109.8	C79—C74—C75	117.9 (3)
H7'A—C7'—H7'B	108.2	C79—C74—C67	122.3 (3)
C9'—C8'—C13'	120.0	C75—C74—C67	119.8 (3)
C9'—C8'—C7'	124.5 (4)	C76—C75—C74	121.9 (4)
C13'—C8'—C7'	115.5 (4)	C76—C75—H75A	119.0
C10'—C9'—C8'	120.0	C74—C75—H75A	119.0
C10'—C9'—H9'A	120.0	C75—C76—C77	119.8 (4)
C8'—C9'—H9'A	120.0	C75—C76—H76A	120.1
C9'—C10'—C11'	120.0	C77—C76—H76A	120.1
C9'—C10'—H10B	120.0	C78—C77—C76	119.3 (4)
C11'—C10'—H10B	120.0	C78—C77—H77A	120.3
C12'—C11'—C10'	120.0	C76—C77—H77A	120.3
C12'—C11'—H11B	120.0	C77—C78—C79	120.1 (4)
C10'—C11'—H11B	120.0	C77—C78—H78A	119.9
C11'—C12'—C13'	120.0	C79—C78—H78A	119.9
C11'—C12'—H12B	120.0	C74—C79—C78	120.9 (4)
C13'—C12'—H12B	120.0	C74—C79—H79A	119.6
C12'—C13'—C8'	120.0	C78—C79—H79A	119.6
C12'—C13'—H13B	120.0	C85—C80—C81	117.3 (4)
C8'—C13'—H13B	120.0	C85—C80—C67	119.8 (4)
O3—C14—C15	107.9 (4)	C81—C80—C67	122.7 (4)
O3—C14—H14A	110.1	C82—C81—C80	120.5 (5)
C15—C14—H14A	110.1	C82—C81—H81A	119.7
O3—C14—H14B	110.1	C80—C81—H81A	119.7
C15—C14—H14B	110.1	C83—C82—C81	121.7 (5)
H14A—C14—H14B	108.4	C83—C82—H82A	119.2
C16—C15—C20	119.3 (4)	C81—C82—H82A	119.2
C16—C15—C14	120.2 (4)	C82—C83—C84	119.1 (5)
C20—C15—C14	120.5 (4)	C82—C83—H83A	120.5
C15—C16—C17	120.3 (5)	C84—C83—H83A	120.5
C15—C16—H16A	119.8	C83—C84—C85	120.4 (5)
C17—C16—H16A	119.8	C83—C84—H84A	119.8
C18—C17—C16	119.7 (5)	C85—C84—H84A	119.8
C18—C17—H17A	120.1	C84—C85—C80	120.9 (4)
C16—C17—H17A	120.1	C84—C85—H85A	119.5
C19—C18—C17	120.0 (5)	C80—C85—H85A	119.5
C19—C18—H18A	120.0	O11—C86—C99	104.8 (3)
C17—C18—H18A	120.0	O11—C86—C93	106.7 (3)
C18—C19—C20	119.7 (5)	C99—C86—C93	112.9 (3)
C18—C19—H19A	120.2	O11—C86—C87	110.4 (3)
C20—C19—H19A	120.2	C99—C86—C87	104.8 (3)
C15—C20—C19	120.9 (5)	C93—C86—C87	116.7 (3)
C15—C20—H20A	119.5	C88—C87—C92	119.0 (4)
C19—C20—H20A	119.5	C88—C87—C86	119.0 (4)
O4—C21—C22	107.4 (3)	C92—C87—C86	121.8 (4)
O4—C21—H21A	110.2	C89—C88—C87	119.9 (4)
C22—C21—H21A	110.2	C89—C88—H88A	120.1
O4—C21—H21B	110.2	C87—C88—H88A	120.1
C22—C21—H21B	110.2	C88—C89—C90	120.2 (5)
H21A—C21—H21B	108.5	C88—C89—H89A	119.9
C23—C22—C27	118.4 (4)	C90—C89—H89A	119.9
C23—C22—C21	120.9 (4)	C91—C90—C89	119.8 (4)
C27—C22—C21	120.7 (4)	C91—C90—H90A	120.1
C22—C23—C24	121.3 (5)	C89—C90—H90A	120.1
C22—C23—H23A	119.4	C90—C91—C92	120.5 (5)
C24—C23—H23A	119.4	C90—C91—H91A	119.7
C23—C24—C25	119.9 (5)	C92—C91—H91A	119.7
C23—C24—H24A	120.0	C91—C92—C87	120.5 (5)
C25—C24—H24A	120.0	C91—C92—H92A	119.7
C26—C25—C24	119.3 (5)	C87—C92—H92A	119.7
C26—C25—H25A	120.3	C98—C93—C94	117.4 (4)
C24—C25—H25A	120.3	C98—C93—C86	117.8 (4)
C25—C26—C27	120.4 (5)	C94—C93—C86	124.3 (4)
C25—C26—H26A	119.8	C95—C94—C93	120.8 (4)
C27—C26—H26A	119.8	C95—C94—H94A	119.6
C26—C27—C22	120.6 (4)	C93—C94—H94A	119.6
C26—C27—H27A	119.7	C96—C95—C94	120.6 (4)
C22—C27—H27A	119.7	C96—C95—H95A	119.7
O6—C28—C29	104.9 (3)	C94—C95—H95A	119.7
O6—C28—C35	109.1 (3)	C95—C96—C97	119.5 (5)
C29—C28—C35	112.9 (3)	C95—C96—H96A	120.2
O6—C28—C41	110.0 (3)	C97—C96—H96A	120.2
C29—C28—C41	105.2 (3)	C98—C97—C96	119.7 (5)
C35—C28—C41	114.3 (3)	C98—C97—H97A	120.1
C30—C29—C34	118.6 (4)	C96—C97—H97A	120.1
C30—C29—C28	121.7 (3)	C97—C98—C93	121.9 (4)
C34—C29—C28	119.6 (4)	C97—C98—H98A	119.0
C29—C30—C31	120.4 (4)	C93—C98—H98A	119.0
C29—C30—H30A	119.8	C100—C99—C104	118.5 (4)
C31—C30—H30A	119.8	C100—C99—C86	120.6 (4)
C32—C31—C30	121.1 (4)	C104—C99—C86	120.8 (4)
C32—C31—H31A	119.5	C99—C100—C101	120.4 (5)
C30—C31—H31A	119.5	C99—C100—H10C	119.8
C33—C32—C31	118.7 (4)	C101—C100—H10C	119.8
C33—C32—H32A	120.7	C102—C101—C100	120.6 (5)
C31—C32—H32A	120.7	C102—C101—H10D	119.7
C32—C33—C34	121.6 (4)	C100—C101—H10D	119.7
C32—C33—H33A	119.2	C101—C102—C103	120.3 (4)
C34—C33—H33A	119.2	C101—C102—H10E	119.9
C33—C34—C29	119.6 (4)	C103—C102—H10E	119.9
C33—C34—H34A	120.2	C104—C103—C102	119.5 (5)
C29—C34—H34A	120.2	C104—C103—H10F	120.3
C36—C35—C40	118.0 (4)	C102—C103—H10F	120.3
C36—C35—C28	121.6 (4)	C103—C104—C99	120.8 (4)
C40—C35—C28	120.2 (4)	C103—C104—H10G	119.6
C37—C36—C35	120.8 (4)	C99—C104—H10G	119.6
C37—C36—H36A	119.6	C107—C106—H10H	109.5
C35—C36—H36A	119.6	C107—C106—H10I	109.5
C38—C37—C36	121.0 (4)	H10H—C106—H10I	109.5
C38—C37—H37A	119.5	C107—C106—H10J	109.5
C36—C37—H37A	119.5	H10H—C106—H10J	109.5
C37—C38—C39	118.7 (4)	H10I—C106—H10J	109.5
C37—C38—H38A	120.6	O12—C107—C106	121.6 (8)
C39—C38—H38A	120.6	O12—C107—C108	121.1 (8)
C40—C39—C38	120.1 (4)	C106—C107—C108	117.3 (7)
C40—C39—H39A	120.0	C107—C108—C109	114.1 (8)
C38—C39—H39A	120.0	C107—C108—H10K	108.7
C39—C40—C35	121.4 (4)	C109—C108—H10K	108.7
C39—C40—H40A	119.3	C107—C108—H10L	108.7
C35—C40—H40A	119.3	C109—C108—H10L	108.7
C46—C41—C42	118.9 (4)	H10K—C108—H10L	107.6
C46—C41—C28	118.5 (3)	C108—C109—H10M	109.5
C42—C41—C28	122.2 (4)	C108—C109—H10N	109.5
C41—C42—C43	120.8 (4)	H10M—C109—H10N	109.5
C41—C42—H42A	119.6	C108—C109—H10O	109.5
C43—C42—H42A	119.6	H10M—C109—H10O	109.5
C44—C43—C42	120.0 (4)	H10N—C109—H10O	109.5
C44—C43—H43A	120.0	C111—C110—H11C	109.5
C42—C43—H43A	120.0	C111—C110—H11D	109.5
C43—C44—C45	119.8 (4)	H11C—C110—H11D	109.5
C43—C44—H44A	120.1	C111—C110—H11E	109.5
C45—C44—H44A	120.1	H11C—C110—H11E	109.5
C44—C45—C46	120.0 (4)	H11D—C110—H11E	109.5
C44—C45—H45A	120.0	O13—C111—C112	121.6 (11)
C46—C45—H45A	120.0	O13—C111—C110	120.7 (11)
C41—C46—C45	120.6 (4)	C112—C111—C110	117.7 (10)
C41—C46—H46A	119.7	C111—C112—C113	105.7 (13)
C45—C46—H46A	119.7	C111—C112—H11F	110.6
O7—C47—C51	108.3 (3)	C113—C112—H11F	110.6
O7—C47—C48	104.2 (3)	C111—C112—H11G	110.6
C51—C47—C48	118.9 (3)	C113—C112—H11G	110.6
O7—C47—H47A	108.3	H11F—C112—H11G	108.7
C51—C47—H47A	108.3	C112—C113—H11H	109.5
C48—C47—H47A	108.3	C112—C113—H11I	109.5
O9—C48—C49	115.8 (3)	H11H—C113—H11I	109.5
O9—C48—C47	108.6 (3)	C112—C113—H11J	109.5
C49—C48—C47	100.2 (3)	H11H—C113—H11J	109.5
O9—C48—H48A	110.6	H11I—C113—H11J	109.5
C49—C48—H48A	110.6	C114—O14—H14	108.3
C47—C48—H48A	110.6	O14—C114—H11K	109.5
O10—C49—C48	110.9 (3)	O14—C114—H11L	109.5
O10—C49—C50	116.8 (3)	H11K—C114—H11L	109.5
C48—C49—C50	103.1 (3)	O14—C114—H11M	109.5
O10—C49—H49A	108.6	H11K—C114—H11M	109.5
C48—C49—H49A	108.6	H11L—C114—H11M	109.5
C50—C49—H49A	108.6	C115—O15—H15	109.6
O1—C50—O7	111.0 (3)	O15—C115—H11N	109.5
O1—C50—C52	104.6 (3)	O15—C115—H11O	109.5
O7—C50—C52	104.9 (3)	H11N—C115—H11O	109.5
O1—C50—C49	114.5 (3)	O15—C115—H11P	109.5
O7—C50—C49	104.6 (3)	H11N—C115—H11P	109.5
C52—C50—C49	116.9 (3)	H11O—C115—H11P	109.5
O8—C51—C47	107.7 (3)	C116—O16—H16	113.1
O8—C51—H51A	110.2	O16—C116—H11Q	109.5
C47—C51—H51A	110.2	O16—C116—H11R	109.5
O8—C51—H51B	110.2	H11Q—C116—H11R	109.5
C47—C51—H51B	110.2	O16—C116—H11S	109.5
H51A—C51—H51B	108.5	H11Q—C116—H11S	109.5
O11—C52—C50	109.4 (3)	H11R—C116—H11S	109.5

C50—O1—C1—O5	91.4 (4)	C47—C48—C49—C50	38.8 (3)
C50—O1—C1—C2	−150.4 (3)	C1—O1—C50—O7	44.9 (4)
C5—O5—C1—O1	54.2 (4)	C1—O1—C50—C52	157.5 (3)
C5—O5—C1—C2	−62.9 (4)	C1—O1—C50—C49	−73.3 (4)
C7—O2—C2—C3	−147.1 (10)	C47—O7—C50—O1	−123.4 (3)
C7'—O2—C2—C3	−176.0 (5)	C47—O7—C50—C52	124.2 (3)
C7—O2—C2—C1	90.9 (10)	C47—O7—C50—C49	0.7 (4)
C7'—O2—C2—C1	62.0 (5)	O10—C49—C50—O1	−25.6 (4)
O1—C1—C2—O2	61.3 (4)	C48—C49—C50—O1	96.3 (3)
O5—C1—C2—O2	−177.4 (3)	O10—C49—C50—O7	−147.4 (3)
O1—C1—C2—C3	−59.9 (4)	C48—C49—C50—O7	−25.5 (4)
O5—C1—C2—C3	61.5 (4)	O10—C49—C50—C52	97.2 (4)
C14—O3—C3—C4	131.0 (4)	C48—C49—C50—C52	−140.9 (3)
C14—O3—C3—C2	−109.0 (4)	C67—O8—C51—C47	178.4 (3)
O2—C2—C3—O3	60.8 (4)	O7—C47—C51—O8	−67.8 (3)
C1—C2—C3—O3	−176.0 (3)	C48—C47—C51—O8	50.8 (4)
O2—C2—C3—C4	−179.7 (3)	C86—O11—C52—C50	−172.6 (3)
C1—C2—C3—C4	−56.4 (4)	O1—C50—C52—O11	44.9 (4)
C21—O4—C4—C3	130.5 (3)	O7—C50—C52—O11	161.8 (3)
C21—O4—C4—C5	−109.4 (4)	C49—C50—C52—O11	−82.9 (4)
O3—C3—C4—O4	−70.1 (4)	C48—O9—C53—C54	167.7 (3)
C2—C3—C4—O4	169.2 (3)	O9—C53—C54—C55	98.6 (5)
O3—C3—C4—C5	172.2 (3)	O9—C53—C54—C59	−79.6 (5)
C2—C3—C4—C5	51.5 (4)	C59—C54—C55—C56	−1.4 (8)
C1—O5—C5—C6	−175.0 (3)	C53—C54—C55—C56	−179.6 (4)
C1—O5—C5—C4	59.1 (4)	C54—C55—C56—C57	0.5 (9)
O4—C4—C5—O5	−170.4 (3)	C55—C56—C57—C58	0.5 (8)
C3—C4—C5—O5	−52.1 (4)	C56—C57—C58—C59	−0.7 (8)
O4—C4—C5—C6	68.0 (4)	C57—C58—C59—C54	−0.2 (7)
C3—C4—C5—C6	−173.7 (3)	C55—C54—C59—C58	1.2 (7)
C28—O6—C6—C5	166.3 (3)	C53—C54—C59—C58	179.5 (4)
O5—C5—C6—O6	−70.2 (4)	C49—O10—C60—C61	−170.5 (3)
C4—C5—C6—O6	53.7 (4)	O10—C60—C61—C66	−133.8 (4)
C7'—O2—C7—C8	−80.1 (15)	O10—C60—C61—C62	49.4 (5)
C2—O2—C7—C8	−175.6 (10)	C66—C61—C62—C63	−3.0 (6)
O2—C7—C8—C9	−142.8 (13)	C60—C61—C62—C63	173.7 (4)
O2—C7—C8—C13	36 (2)	C61—C62—C63—C64	1.6 (7)
C13—C8—C9—C10	0.0	C62—C63—C64—C65	0.7 (8)
C7—C8—C9—C10	179.1 (14)	C63—C64—C65—C66	−1.7 (8)
C8—C9—C10—C11	0.0	C64—C65—C66—C61	0.3 (7)
C9—C10—C11—C12	0.0	C62—C61—C66—C65	2.0 (7)
C10—C11—C12—C13	0.0	C60—C61—C66—C65	−174.8 (4)
C11—C12—C13—C8	0.0	C51—O8—C67—C68	−46.0 (4)
C9—C8—C13—C12	0.0	C51—O8—C67—C80	−168.5 (3)
C7—C8—C13—C12	−179.0 (15)	C51—O8—C67—C74	77.5 (4)
C7—O2—C7'—C8'	82.2 (12)	O8—C67—C68—C73	99.2 (5)
C2—O2—C7'—C8'	177.7 (4)	C80—C67—C68—C73	−145.2 (4)
O2—C7'—C8'—C9'	−96.3 (7)	C74—C67—C68—C73	−22.7 (6)
O2—C7'—C8'—C13'	85.2 (7)	O8—C67—C68—C69	−73.0 (5)
C13'—C8'—C9'—C10'	0.0	C80—C67—C68—C69	42.6 (6)
C7'—C8'—C9'—C10'	−178.4 (6)	C74—C67—C68—C69	165.1 (4)
C8'—C9'—C10'—C11'	0.0	C73—C68—C69—C70	0.1 (8)
C9'—C10'—C11'—C12'	0.0	C67—C68—C69—C70	172.8 (5)
C10'—C11'—C12'—C13'	0.0	C68—C69—C70—C71	−1.4 (10)
C11'—C12'—C13'—C8'	0.0	C69—C70—C71—C72	2.4 (10)
C9'—C8'—C13'—C12'	0.0	C70—C71—C72—C73	−2.2 (9)
C7'—C8'—C13'—C12'	178.6 (6)	C69—C68—C73—C72	0.1 (7)
C3—O3—C14—C15	−178.7 (4)	C67—C68—C73—C72	−172.2 (4)
O3—C14—C15—C16	62.5 (6)	C71—C72—C73—C68	0.9 (8)
O3—C14—C15—C20	−118.6 (5)	O8—C67—C74—C79	10.4 (5)
C20—C15—C16—C17	3.3 (8)	C68—C67—C74—C79	131.5 (4)
C14—C15—C16—C17	−177.8 (5)	C80—C67—C74—C79	−101.6 (4)
C15—C16—C17—C18	−2.0 (9)	O8—C67—C74—C75	−172.5 (3)
C16—C17—C18—C19	−0.8 (9)	C68—C67—C74—C75	−51.3 (5)
C17—C18—C19—C20	2.3 (8)	C80—C67—C74—C75	75.6 (4)
C16—C15—C20—C19	−1.7 (7)	C79—C74—C75—C76	−2.3 (6)
C14—C15—C20—C19	179.4 (5)	C67—C74—C75—C76	−179.6 (4)
C18—C19—C20—C15	−1.1 (8)	C74—C75—C76—C77	0.2 (6)
C4—O4—C21—C22	163.1 (3)	C75—C76—C77—C78	1.4 (7)
O4—C21—C22—C23	81.9 (5)	C76—C77—C78—C79	−0.9 (7)
O4—C21—C22—C27	−98.3 (4)	C75—C74—C79—C78	2.8 (6)
C27—C22—C23—C24	3.4 (8)	C67—C74—C79—C78	−180.0 (4)
C21—C22—C23—C24	−176.8 (5)	C77—C78—C79—C74	−1.3 (7)
C22—C23—C24—C25	−2.6 (10)	O8—C67—C80—C85	−32.4 (4)
C23—C24—C25—C26	0.5 (9)	C68—C67—C80—C85	−150.8 (4)
C24—C25—C26—C27	0.7 (8)	C74—C67—C80—C85	83.7 (4)
C25—C26—C27—C22	0.1 (7)	O8—C67—C80—C81	152.5 (4)
C23—C22—C27—C26	−2.1 (7)	C68—C67—C80—C81	34.1 (5)
C21—C22—C27—C26	178.1 (4)	C74—C67—C80—C81	−91.4 (4)
C6—O6—C28—C29	−177.4 (3)	C85—C80—C81—C82	2.8 (7)
C6—O6—C28—C35	61.4 (4)	C67—C80—C81—C82	178.0 (4)
C6—O6—C28—C41	−64.7 (4)	C80—C81—C82—C83	−2.1 (8)
O6—C28—C29—C30	2.4 (5)	C81—C82—C83—C84	0.3 (8)
C35—C28—C29—C30	121.0 (4)	C82—C83—C84—C85	0.7 (8)
C41—C28—C29—C30	−113.7 (4)	C83—C84—C85—C80	0.1 (7)
O6—C28—C29—C34	178.8 (3)	C81—C80—C85—C84	−1.8 (6)
C35—C28—C29—C34	−62.5 (5)	C67—C80—C85—C84	−177.2 (4)
C41—C28—C29—C34	62.8 (4)	C52—O11—C86—C99	177.9 (3)
C34—C29—C30—C31	−0.3 (6)	C52—O11—C86—C93	−62.1 (4)
C28—C29—C30—C31	176.2 (4)	C52—O11—C86—C87	65.5 (4)
C29—C30—C31—C32	−0.2 (7)	O11—C86—C87—C88	25.8 (5)
C30—C31—C32—C33	0.4 (8)	C99—C86—C87—C88	−86.6 (4)
C31—C32—C33—C34	0.0 (8)	C93—C86—C87—C88	147.7 (4)
C32—C33—C34—C29	−0.6 (7)	O11—C86—C87—C92	−160.4 (4)
C30—C29—C34—C33	0.7 (6)	C99—C86—C87—C92	87.2 (5)
C28—C29—C34—C33	−175.8 (4)	C93—C86—C87—C92	−38.5 (5)
O6—C28—C35—C36	96.3 (4)	C92—C87—C88—C89	−0.6 (7)
C29—C28—C35—C36	−19.9 (5)	C86—C87—C88—C89	173.4 (4)
C41—C28—C35—C36	−140.1 (3)	C87—C88—C89—C90	0.7 (7)
O6—C28—C35—C40	−78.4 (4)	C88—C89—C90—C91	−0.1 (8)
C29—C28—C35—C40	165.4 (3)	C89—C90—C91—C92	−0.5 (9)
C41—C28—C35—C40	45.2 (5)	C90—C91—C92—C87	0.6 (8)
C40—C35—C36—C37	−1.4 (5)	C88—C87—C92—C91	0.0 (7)
C28—C35—C36—C37	−176.2 (3)	C86—C87—C92—C91	−173.8 (4)
C35—C36—C37—C38	1.7 (6)	O11—C86—C93—C98	−71.6 (4)
C36—C37—C38—C39	−1.1 (6)	C99—C86—C93—C98	43.1 (4)
C37—C38—C39—C40	0.1 (6)	C87—C86—C93—C98	164.6 (3)
C38—C39—C40—C35	0.2 (6)	O11—C86—C93—C94	99.6 (4)
C36—C35—C40—C39	0.4 (5)	C99—C86—C93—C94	−145.8 (4)
C28—C35—C40—C39	175.3 (3)	C87—C86—C93—C94	−24.2 (5)
O6—C28—C41—C46	−35.9 (5)	C98—C93—C94—C95	−0.9 (6)
C29—C28—C41—C46	76.6 (4)	C86—C93—C94—C95	−172.1 (4)
C35—C28—C41—C46	−159.0 (3)	C93—C94—C95—C96	1.3 (6)
O6—C28—C41—C42	151.7 (4)	C94—C95—C96—C97	−1.0 (6)
C29—C28—C41—C42	−95.8 (4)	C95—C96—C97—C98	0.4 (6)
C35—C28—C41—C42	28.6 (5)	C96—C97—C98—C93	0.0 (6)
C46—C41—C42—C43	−1.4 (7)	C94—C93—C98—C97	0.3 (6)
C28—C41—C42—C43	170.9 (4)	C86—C93—C98—C97	172.0 (4)
C41—C42—C43—C44	1.2 (8)	O11—C86—C99—C100	162.7 (3)
C42—C43—C44—C45	−0.6 (8)	C93—C86—C99—C100	47.0 (5)
C43—C44—C45—C46	0.2 (7)	C87—C86—C99—C100	−81.1 (4)
C42—C41—C46—C45	1.1 (6)	O11—C86—C99—C104	−22.0 (5)
C28—C41—C46—C45	−171.6 (4)	C93—C86—C99—C104	−137.7 (4)
C44—C45—C46—C41	−0.5 (7)	C87—C86—C99—C104	94.2 (4)
C50—O7—C47—C51	152.0 (3)	C104—C99—C100—C101	0.2 (6)
C50—O7—C47—C48	24.5 (4)	C86—C99—C100—C101	175.6 (4)
C53—O9—C48—C49	71.9 (4)	C99—C100—C101—C102	0.2 (6)
C53—O9—C48—C47	−176.4 (3)	C100—C101—C102—C103	−0.3 (7)
O7—C47—C48—O9	−160.7 (3)	C101—C102—C103—C104	0.0 (7)
C51—C47—C48—O9	78.6 (4)	C102—C103—C104—C99	0.3 (6)
O7—C47—C48—C49	−38.9 (3)	C100—C99—C104—C103	−0.4 (6)
C51—C47—C48—C49	−159.6 (3)	C86—C99—C104—C103	−175.8 (4)
C60—O10—C49—C48	168.9 (3)	O12—C107—C108—C109	9.7 (9)
C60—O10—C49—C50	−73.3 (4)	C106—C107—C108—C109	−170.3 (9)
O9—C48—C49—O10	−78.9 (4)	O13—C111—C112—C113	111.4 (16)
C47—C48—C49—O10	164.6 (3)	C110—C111—C112—C113	−68.6 (16)
O9—C48—C49—C50	155.3 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C64—H64A···O12ⁱ	0.95	2.49	3.422 (13)	168
C1—H1A···O8	1.00	2.51	3.460 (5)	159
C106—H10I···O3	0.98	2.58	3.513 (12)	159
C60—H60A···O11	0.99	2.32	3.089 (4)	134

Symmetry code: (i) −x, y−1/2, −z+1.

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2-[(2R,3S,4S,5S)-3,4-Benz­yloxy-2,5-bis(trityloxymethyl)tetra­hydro­furan-2-yl­oxy]-3,4,5-tribenz­yloxy-6-(trityloxymeth­yl)tetra­hydro­pyran–methanol–2-butanone (1/1/0.75)

Supporting information

Key indicators

checkCIF/PLATON results

2-[(2R,3S,4S,5S)-3,4-Benzyloxy-2,5-bis(trityloxymethyl)tetrahydrofuran-2-yloxy]-3,4,5-tribenzyloxy-6-(trityloxymethyl)tetrahydropyran–methanol–2-butanone (1/1/0.75)