Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805016442/bd6001sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805016442/bd6001Isup2.hkl |
CCDC reference: 277191
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- H-atom completeness 95%
- R factor = 0.055
- wR factor = 0.155
- Data-to-parameter ratio = 18.2
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.80 mm PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.41 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT128_ALERT_4_C Non-standard setting of Space group P2/c .... P2/n PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.70 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C501 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.01 PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O13 PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O14 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C64 H60 O4
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C72 H74 O4 Atom count from the _atom_site data: C72 H70 O4 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C72 H74 O4 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 144.00 144.00 0.00 H 148.00 140.00 8.00 O 8.00 8.00 0.00
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: Collect (Nonius, 2000); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO (Otwinowski & Minor, 1997) and SCALEPACK; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.
C64H64O4·C8H10 | Z = 2 |
Mr = 1003.31 | F(000) = 1076 |
Monoclinic, P2/n | Dx = 1.198 Mg m−3 |
a = 14.66 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.62 (3) Å | µ = 0.07 mm−1 |
c = 15.14 (3) Å | T = 293 K |
β = 96.62 (3)° | Plate, colorless |
V = 2782 (10) Å3 | 0.80 × 0.50 × 0.20 mm |
Nonius KappaCCD diffractometer | 4031 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.038 |
Horizonally mounted graphite crystal monochromator | θmax = 27.5°, θmin = 3.2° |
Detector resolution: 9 pixels mm-1 | h = −18→19 |
φ or ω scans | k = −16→16 |
12312 measured reflections | l = −19→19 |
6372 independent reflections |
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)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.155 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0771P)2 + 0.6028P] where P = (Fo2 + 2Fc2)/3 |
6372 reflections | (Δ/σ)max = 0.001 |
351 parameters | Δρmax = 0.45 e Å−3 |
0 restraints | Δρmin = −0.19 e Å−3 |
Experimental. Diffractometer equiped with an area detector. phi scans and omega scans during 20 s with 2 ° steps Crystal to detector distance: 30 mm |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O13 | 0.20582 (9) | 0.05806 (9) | 0.12855 (8) | 0.0319 (3) | |
O14 | 0.37116 (9) | 0.05843 (10) | 0.22388 (8) | 0.0322 (3) | |
C1 | 0.46942 (12) | −0.04090 (15) | 0.38132 (11) | 0.0298 (4) | |
H1A | 0.5280 | −0.0590 | 0.4143 | 0.036* | |
H1B | 0.4657 | 0.0358 | 0.3779 | 0.036* | |
C12 | 0.10702 (12) | −0.08123 (14) | 0.06803 (11) | 0.0279 (4) | |
C2 | 0.46639 (12) | −0.08547 (14) | 0.28743 (11) | 0.0273 (4) | |
C14 | 0.41867 (12) | −0.03496 (13) | 0.21413 (11) | 0.0265 (4) | |
C4 | 0.51245 (12) | −0.22371 (14) | 0.18862 (11) | 0.0279 (4) | |
C13 | 0.19330 (12) | −0.03252 (13) | 0.07701 (11) | 0.0271 (4) | |
C8 | 0.26570 (12) | −0.07218 (14) | 0.03461 (11) | 0.0272 (4) | |
C6 | 0.41743 (12) | −0.07599 (14) | 0.12830 (11) | 0.0273 (4) | |
C7 | 0.36111 (12) | −0.02468 (15) | 0.04960 (11) | 0.0289 (4) | |
H7A | 0.3917 | −0.0345 | −0.0033 | 0.035* | |
H7B | 0.3565 | 0.0508 | 0.0602 | 0.035* | |
C11 | 0.09466 (13) | −0.16916 (15) | 0.01280 (11) | 0.0301 (4) | |
H11 | 0.0372 | −0.2012 | 0.0050 | 0.036* | |
C5 | 0.46495 (12) | −0.16913 (14) | 0.11760 (11) | 0.0290 (4) | |
H5 | 0.4652 | −0.1964 | 0.0606 | 0.035* | |
C40 | 0.56323 (13) | −0.32533 (15) | 0.16955 (12) | 0.0327 (4) | |
C10 | 0.16468 (13) | −0.21173 (14) | −0.03157 (11) | 0.0308 (4) | |
C9 | 0.24929 (13) | −0.16218 (15) | −0.01818 (11) | 0.0303 (4) | |
H9 | 0.2975 | −0.1902 | −0.0457 | 0.036* | |
C3 | 0.51190 (12) | −0.17956 (15) | 0.27293 (11) | 0.0285 (4) | |
H3 | 0.5432 | −0.2144 | 0.3214 | 0.034* | |
C100 | 0.14674 (14) | −0.30593 (15) | −0.09561 (12) | 0.0349 (4) | |
C103 | 0.10026 (13) | −0.26560 (16) | −0.18622 (12) | 0.0334 (4) | |
C42 | 0.60837 (15) | −0.37815 (16) | 0.25528 (13) | 0.0394 (5) | |
H42A | 0.6526 | −0.3306 | 0.2856 | 0.059* | |
H42B | 0.6385 | −0.4422 | 0.2405 | 0.059* | |
H42C | 0.5622 | −0.3945 | 0.2932 | 0.059* | |
C43 | 0.64065 (13) | −0.29801 (16) | 0.11258 (12) | 0.0358 (5) | |
C104 | 0.12549 (14) | −0.16827 (17) | −0.21980 (12) | 0.0392 (5) | |
H104 | 0.1679 | −0.1258 | −0.1857 | 0.047* | |
C41 | 0.49366 (15) | −0.40372 (17) | 0.12225 (14) | 0.0440 (5) | |
H41A | 0.4433 | −0.4129 | 0.1569 | 0.066* | |
H41B | 0.5231 | −0.4708 | 0.1157 | 0.066* | |
H41C | 0.4711 | −0.3765 | 0.0646 | 0.066* | |
C47 | 0.76271 (16) | −0.1811 (2) | 0.07941 (17) | 0.0596 (7) | |
H47 | 0.7949 | −0.1180 | 0.0899 | 0.071* | |
C106 | 0.02546 (15) | −0.1950 (2) | −0.35440 (13) | 0.0480 (6) | |
H106 | 0.0002 | −0.1715 | −0.4101 | 0.058* | |
C102 | 0.23694 (16) | −0.35996 (17) | −0.11306 (14) | 0.0467 (5) | |
H10A | 0.2704 | −0.3807 | −0.0575 | 0.070* | |
H10B | 0.2733 | −0.3114 | −0.1431 | 0.070* | |
H10C | 0.2235 | −0.4215 | −0.1495 | 0.070* | |
C105 | 0.08829 (15) | −0.13408 (19) | −0.30310 (13) | 0.0454 (5) | |
H105 | 0.1061 | −0.0691 | −0.3245 | 0.055* | |
C107 | 0.00033 (16) | −0.2909 (2) | −0.32280 (14) | 0.0509 (6) | |
H107 | −0.0421 | −0.3328 | −0.3574 | 0.061* | |
C48 | 0.69013 (14) | −0.20482 (18) | 0.12696 (14) | 0.0443 (5) | |
H48 | 0.6742 | −0.1572 | 0.1695 | 0.053* | |
C101 | 0.08758 (19) | −0.38921 (18) | −0.05491 (14) | 0.0531 (6) | |
H10D | 0.0274 | −0.3608 | −0.0512 | 0.080* | |
H10E | 0.1156 | −0.4075 | 0.0036 | 0.080* | |
H10F | 0.0828 | −0.4514 | −0.0917 | 0.080* | |
C108 | 0.03761 (14) | −0.32626 (18) | −0.23939 (13) | 0.0424 (5) | |
H108 | 0.0201 | −0.3919 | −0.2191 | 0.051* | |
C44 | 0.66673 (17) | −0.3675 (2) | 0.04907 (14) | 0.0520 (6) | |
H44 | 0.6350 | −0.4308 | 0.0379 | 0.062* | |
C46 | 0.78700 (19) | −0.2512 (3) | 0.01654 (18) | 0.0702 (9) | |
H46 | 0.8355 | −0.2356 | −0.0158 | 0.084* | |
C45 | 0.7399 (2) | −0.3432 (3) | 0.00206 (17) | 0.0716 (9) | |
H45 | 0.7569 | −0.3907 | −0.0400 | 0.086* | |
C504 | 0.2500 | 0.6358 (2) | 0.2500 | 0.0326 (6) | |
C503 | 0.18099 (14) | 0.58012 (17) | 0.20100 (13) | 0.0404 (5) | |
H503 | 0.1338 | 0.6166 | 0.1677 | 0.048* | |
C501 | 0.2500 | 0.4130 (2) | 0.2500 | 0.0485 (8) | |
C502 | 0.18112 (17) | 0.46990 (19) | 0.20075 (15) | 0.0499 (6) | |
H502 | 0.1341 | 0.4337 | 0.1669 | 0.060* | |
C506 | 0.2500 | 0.7552 (2) | 0.2500 | 0.0493 (8) | |
H50A | 0.2144 | 0.7806 | 0.1970 | 0.074* | 0.50 |
H50B | 0.3119 | 0.7806 | 0.2518 | 0.074* | 0.50 |
H50C | 0.2236 | 0.7806 | 0.3012 | 0.074* | 0.50 |
C505 | 0.2500 | 0.2936 (3) | 0.2500 | 0.0852 (15) | |
H50D | 0.2642 | 0.2682 | 0.1934 | 0.128* | 0.50 |
H50E | 0.1905 | 0.2682 | 0.2606 | 0.128* | 0.50 |
H50F | 0.2953 | 0.2682 | 0.2960 | 0.128* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O13 | 0.0414 (7) | 0.0257 (7) | 0.0295 (7) | −0.0011 (6) | 0.0081 (5) | −0.0008 (5) |
O14 | 0.0367 (7) | 0.0267 (7) | 0.0339 (7) | 0.0011 (6) | 0.0073 (5) | −0.0013 (5) |
C1 | 0.0283 (9) | 0.0336 (10) | 0.0270 (9) | −0.0029 (8) | 0.0015 (7) | −0.0048 (7) |
C12 | 0.0316 (9) | 0.0312 (10) | 0.0204 (8) | 0.0035 (8) | 0.0011 (7) | 0.0077 (7) |
C2 | 0.0247 (9) | 0.0307 (10) | 0.0267 (9) | −0.0058 (8) | 0.0044 (7) | −0.0023 (7) |
C14 | 0.0268 (9) | 0.0240 (9) | 0.0294 (9) | −0.0030 (7) | 0.0063 (7) | −0.0009 (7) |
C4 | 0.0277 (9) | 0.0296 (10) | 0.0271 (9) | −0.0025 (8) | 0.0064 (7) | −0.0018 (7) |
C13 | 0.0354 (10) | 0.0243 (9) | 0.0211 (8) | 0.0013 (8) | 0.0015 (7) | 0.0034 (7) |
C8 | 0.0316 (10) | 0.0292 (9) | 0.0207 (8) | −0.0009 (8) | 0.0028 (7) | 0.0041 (7) |
C6 | 0.0272 (9) | 0.0297 (9) | 0.0256 (9) | −0.0054 (8) | 0.0060 (7) | −0.0002 (7) |
C7 | 0.0333 (10) | 0.0301 (10) | 0.0244 (9) | −0.0008 (8) | 0.0082 (7) | 0.0012 (7) |
C11 | 0.0319 (10) | 0.0331 (10) | 0.0242 (9) | −0.0036 (8) | −0.0015 (7) | 0.0051 (7) |
C5 | 0.0329 (10) | 0.0311 (10) | 0.0238 (9) | −0.0027 (8) | 0.0067 (7) | −0.0022 (7) |
C40 | 0.0375 (11) | 0.0314 (10) | 0.0297 (9) | 0.0027 (8) | 0.0063 (8) | −0.0004 (8) |
C10 | 0.0402 (11) | 0.0300 (10) | 0.0217 (9) | −0.0002 (8) | 0.0016 (7) | 0.0016 (7) |
C9 | 0.0354 (10) | 0.0335 (10) | 0.0225 (9) | 0.0019 (8) | 0.0050 (7) | 0.0006 (7) |
C3 | 0.0273 (9) | 0.0333 (10) | 0.0248 (9) | −0.0019 (8) | 0.0018 (7) | 0.0017 (7) |
C100 | 0.0416 (11) | 0.0343 (10) | 0.0277 (9) | −0.0044 (9) | −0.0001 (8) | −0.0016 (8) |
C103 | 0.0350 (10) | 0.0400 (11) | 0.0256 (9) | 0.0052 (9) | 0.0054 (8) | −0.0038 (8) |
C42 | 0.0512 (13) | 0.0332 (11) | 0.0348 (11) | 0.0065 (9) | 0.0095 (9) | 0.0054 (8) |
C43 | 0.0383 (11) | 0.0407 (11) | 0.0289 (10) | 0.0134 (9) | 0.0060 (8) | 0.0072 (8) |
C104 | 0.0424 (11) | 0.0446 (12) | 0.0311 (10) | 0.0026 (10) | 0.0058 (8) | 0.0005 (9) |
C41 | 0.0520 (13) | 0.0351 (11) | 0.0452 (12) | −0.0017 (10) | 0.0065 (10) | −0.0057 (9) |
C47 | 0.0386 (13) | 0.0684 (16) | 0.0734 (17) | 0.0102 (12) | 0.0140 (12) | 0.0378 (14) |
C106 | 0.0524 (14) | 0.0647 (16) | 0.0265 (10) | 0.0279 (12) | 0.0030 (9) | −0.0020 (10) |
C102 | 0.0559 (14) | 0.0386 (12) | 0.0425 (12) | 0.0109 (10) | −0.0080 (10) | −0.0086 (9) |
C105 | 0.0525 (13) | 0.0537 (13) | 0.0316 (11) | 0.0151 (11) | 0.0115 (10) | 0.0055 (9) |
C107 | 0.0469 (13) | 0.0644 (16) | 0.0383 (12) | 0.0144 (12) | −0.0083 (9) | −0.0161 (11) |
C48 | 0.0382 (12) | 0.0474 (13) | 0.0485 (12) | 0.0078 (10) | 0.0106 (9) | 0.0129 (10) |
C101 | 0.0836 (17) | 0.0420 (13) | 0.0339 (11) | −0.0195 (12) | 0.0077 (11) | −0.0028 (9) |
C108 | 0.0436 (12) | 0.0441 (12) | 0.0383 (11) | 0.0020 (10) | −0.0009 (9) | −0.0071 (9) |
C44 | 0.0605 (15) | 0.0594 (15) | 0.0385 (12) | 0.0199 (12) | 0.0158 (10) | 0.0029 (10) |
C46 | 0.0535 (16) | 0.100 (2) | 0.0630 (17) | 0.0333 (16) | 0.0311 (13) | 0.0481 (16) |
C45 | 0.0779 (19) | 0.093 (2) | 0.0501 (15) | 0.0377 (18) | 0.0355 (14) | 0.0156 (14) |
C504 | 0.0364 (15) | 0.0330 (14) | 0.0299 (13) | 0.000 | 0.0107 (11) | 0.000 |
C503 | 0.0405 (11) | 0.0458 (12) | 0.0349 (10) | −0.0010 (9) | 0.0043 (8) | −0.0045 (9) |
C501 | 0.077 (2) | 0.0316 (16) | 0.0425 (17) | 0.000 | 0.0315 (17) | 0.000 |
C502 | 0.0571 (14) | 0.0500 (14) | 0.0454 (12) | −0.0144 (11) | 0.0177 (10) | −0.0117 (10) |
C506 | 0.056 (2) | 0.0351 (16) | 0.057 (2) | 0.000 | 0.0055 (15) | 0.000 |
C505 | 0.146 (4) | 0.0334 (19) | 0.086 (3) | 0.000 | 0.056 (3) | 0.000 |
O13—C13 | 1.384 (3) | C104—C105 | 1.384 (4) |
O14—C14 | 1.386 (3) | C104—H104 | 0.9300 |
C1—C12i | 1.517 (3) | C41—H41A | 0.9600 |
C1—C2 | 1.525 (4) | C41—H41B | 0.9600 |
C1—H1A | 0.9700 | C41—H41C | 0.9600 |
C1—H1B | 0.9700 | C47—C46 | 1.377 (5) |
C12—C11 | 1.389 (3) | C47—C48 | 1.385 (4) |
C12—C13 | 1.399 (3) | C47—H47 | 0.9300 |
C12—C1i | 1.517 (3) | C106—C107 | 1.366 (4) |
C2—C3 | 1.392 (4) | C106—C105 | 1.371 (4) |
C2—C14 | 1.396 (3) | C106—H106 | 0.9300 |
C14—C6 | 1.397 (3) | C102—H10A | 0.9600 |
C4—C3 | 1.394 (3) | C102—H10B | 0.9600 |
C4—C5 | 1.394 (3) | C102—H10C | 0.9600 |
C4—C40 | 1.527 (4) | C105—H105 | 0.9300 |
C13—C8 | 1.395 (3) | C107—C108 | 1.391 (4) |
C8—C9 | 1.394 (3) | C107—H107 | 0.9300 |
C8—C7 | 1.515 (4) | C48—H48 | 0.9300 |
C6—C5 | 1.385 (4) | C101—H10D | 0.9600 |
C6—C7 | 1.514 (3) | C101—H10E | 0.9600 |
C7—H7A | 0.9700 | C101—H10F | 0.9600 |
C7—H7B | 0.9700 | C108—H108 | 0.9300 |
C11—C10 | 1.397 (3) | C44—C45 | 1.389 (4) |
C11—H11 | 0.9300 | C44—H44 | 0.9300 |
C5—H5 | 0.9300 | C46—C45 | 1.354 (5) |
C40—C41 | 1.537 (3) | C46—H46 | 0.9300 |
C40—C42 | 1.539 (3) | C45—H45 | 0.9300 |
C40—C43 | 1.542 (3) | C504—C503i | 1.376 (3) |
C10—C9 | 1.383 (4) | C504—C503 | 1.376 (3) |
C10—C100 | 1.537 (4) | C504—C506 | 1.507 (5) |
C9—H9 | 0.9300 | C503—C502 | 1.391 (5) |
C3—H3 | 0.9300 | C503—H503 | 0.9300 |
C100—C101 | 1.536 (4) | C501—C502i | 1.384 (3) |
C100—C102 | 1.537 (4) | C501—C502 | 1.384 (3) |
C100—C103 | 1.546 (3) | C501—C505 | 1.507 (6) |
C103—C108 | 1.381 (3) | C502—H502 | 0.9300 |
C103—C104 | 1.395 (4) | C506—H50A | 0.9600 |
C42—H42A | 0.9600 | C506—H50B | 0.9600 |
C42—H42B | 0.9600 | C506—H50C | 0.9600 |
C42—H42C | 0.9600 | C505—H50D | 0.9600 |
C43—C48 | 1.386 (4) | C505—H50E | 0.9600 |
C43—C44 | 1.387 (3) | C505—H50F | 0.9600 |
C12i—C1—C2 | 113.81 (17) | C105—C104—C103 | 120.9 (2) |
C12i—C1—H1A | 108.8 | C105—C104—H104 | 119.6 |
C2—C1—H1A | 108.8 | C103—C104—H104 | 119.6 |
C12i—C1—H1B | 108.8 | C40—C41—H41A | 109.5 |
C2—C1—H1B | 108.8 | C40—C41—H41B | 109.5 |
H1A—C1—H1B | 107.7 | H41A—C41—H41B | 109.5 |
C11—C12—C13 | 117.61 (17) | C40—C41—H41C | 109.5 |
C11—C12—C1i | 121.31 (18) | H41A—C41—H41C | 109.5 |
C13—C12—C1i | 121.1 (2) | H41B—C41—H41C | 109.5 |
C3—C2—C14 | 118.01 (18) | C46—C47—C48 | 119.7 (3) |
C3—C2—C1 | 119.93 (16) | C46—C47—H47 | 120.1 |
C14—C2—C1 | 122.1 (2) | C48—C47—H47 | 120.1 |
O14—C14—C2 | 121.05 (17) | C107—C106—C105 | 119.3 (2) |
O14—C14—C6 | 117.50 (16) | C107—C106—H106 | 120.4 |
C2—C14—C6 | 121.5 (2) | C105—C106—H106 | 120.4 |
C3—C4—C5 | 117.0 (2) | C100—C102—H10A | 109.5 |
C3—C4—C40 | 124.28 (17) | C100—C102—H10B | 109.5 |
C5—C4—C40 | 118.70 (18) | H10A—C102—H10B | 109.5 |
O13—C13—C8 | 119.82 (17) | C100—C102—H10C | 109.5 |
O13—C13—C12 | 118.51 (16) | H10A—C102—H10C | 109.5 |
C8—C13—C12 | 121.7 (2) | H10B—C102—H10C | 109.5 |
C9—C8—C13 | 117.79 (18) | C106—C105—C104 | 120.6 (2) |
C9—C8—C7 | 120.26 (16) | C106—C105—H105 | 119.7 |
C13—C8—C7 | 121.8 (2) | C104—C105—H105 | 119.7 |
C5—C6—C14 | 118.07 (17) | C106—C107—C108 | 120.6 (2) |
C5—C6—C7 | 120.44 (18) | C106—C107—H107 | 119.7 |
C14—C6—C7 | 121.4 (2) | C108—C107—H107 | 119.7 |
C6—C7—C8 | 111.03 (17) | C47—C48—C43 | 121.4 (2) |
C6—C7—H7A | 109.4 | C47—C48—H48 | 119.3 |
C8—C7—H7A | 109.4 | C43—C48—H48 | 119.3 |
C6—C7—H7B | 109.4 | C100—C101—H10D | 109.5 |
C8—C7—H7B | 109.4 | C100—C101—H10E | 109.5 |
H7A—C7—H7B | 108.0 | H10D—C101—H10E | 109.5 |
C12—C11—C10 | 123.00 (19) | C100—C101—H10F | 109.5 |
C12—C11—H11 | 118.5 | H10D—C101—H10F | 109.5 |
C10—C11—H11 | 118.5 | H10E—C101—H10F | 109.5 |
C6—C5—C4 | 122.83 (18) | C103—C108—C107 | 121.1 (2) |
C6—C5—H5 | 118.6 | C103—C108—H108 | 119.5 |
C4—C5—H5 | 118.6 | C107—C108—H108 | 119.5 |
C4—C40—C41 | 108.5 (2) | C43—C44—C45 | 120.4 (3) |
C4—C40—C42 | 112.08 (18) | C43—C44—H44 | 119.8 |
C41—C40—C42 | 108.2 (2) | C45—C44—H44 | 119.8 |
C4—C40—C43 | 108.93 (18) | C45—C46—C47 | 119.7 (3) |
C41—C40—C43 | 112.0 (2) | C45—C46—H46 | 120.2 |
C42—C40—C43 | 107.2 (2) | C47—C46—H46 | 120.2 |
C9—C10—C11 | 116.9 (2) | C46—C45—C44 | 121.0 (3) |
C9—C10—C100 | 121.83 (17) | C46—C45—H45 | 119.5 |
C11—C10—C100 | 121.25 (19) | C44—C45—H45 | 119.5 |
C10—C9—C8 | 123.03 (18) | C503i—C504—C503 | 118.6 (3) |
C10—C9—H9 | 118.5 | C503i—C504—C506 | 120.70 (15) |
C8—C9—H9 | 118.5 | C503—C504—C506 | 120.70 (15) |
C2—C3—C4 | 122.62 (17) | C504—C503—C502 | 120.7 (2) |
C2—C3—H3 | 118.7 | C504—C503—H503 | 119.6 |
C4—C3—H3 | 118.7 | C502—C503—H503 | 119.6 |
C101—C100—C10 | 109.8 (2) | C502i—C501—C502 | 117.6 (3) |
C101—C100—C102 | 107.6 (2) | C502i—C501—C505 | 121.22 (16) |
C10—C100—C102 | 111.30 (18) | C502—C501—C505 | 121.22 (16) |
C101—C100—C103 | 111.7 (2) | C501—C502—C503 | 121.2 (2) |
C10—C100—C103 | 109.3 (2) | C501—C502—H502 | 119.4 |
C102—C100—C103 | 107.06 (18) | C503—C502—H502 | 119.4 |
C108—C103—C104 | 117.5 (2) | C504—C506—H50A | 109.5 |
C108—C103—C100 | 122.0 (2) | C504—C506—H50B | 109.5 |
C104—C103—C100 | 120.32 (18) | H50A—C506—H50B | 109.5 |
C40—C42—H42A | 109.5 | C504—C506—H50C | 109.5 |
C40—C42—H42B | 109.5 | H50A—C506—H50C | 109.5 |
H42A—C42—H42B | 109.5 | H50B—C506—H50C | 109.5 |
C40—C42—H42C | 109.5 | C501—C505—H50D | 109.5 |
H42A—C42—H42C | 109.5 | C501—C505—H50E | 109.5 |
H42B—C42—H42C | 109.5 | H50D—C505—H50E | 109.5 |
C48—C43—C44 | 117.7 (2) | C501—C505—H50F | 109.5 |
C48—C43—C40 | 120.50 (18) | H50D—C505—H50F | 109.5 |
C44—C43—C40 | 121.7 (2) | H50E—C505—H50F | 109.5 |
Symmetry code: (i) −x+1/2, y, −z+1/2. |
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