In the sugar molecule of the title compound, C
104H
94O
11·CH
4O·0.75C
4H
8O, 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.
Supporting information
CCDC reference: 640416
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
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-[(2
R,3S,4
S,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 |
Mr = 1605.91 | Dx = 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 | Rint = 0.056 |
Detector resolution: 7.31 pixels mm-1 | θmax = 26.0°, θmin = 1.6° |
ω scans | h = −15→15 |
Absorption correction: multi-scan (Jacobson, 1998) | k = −29→29 |
Tmin = 0.962, Tmax = 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(Fo2) + (0.1092P)2 + 0.4583P] where P = (Fo2 + 2Fc2)/3 |
9165 reflections | (Δ/σ)max = 0.002 |
1217 parameters | Δρmax = 0.57 e Å−3 |
337 restraints | Δρmin = −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 | Uiso*/Ueq | 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. |