Buy article online - an online subscription or single-article purchase is required to access this article.
Cholesteryl isobutylcarbonate, C32H54O3, contains two molecules (A and B) in the asymmetric unit. The isobutylcarbonate chain of molecule A and the isoprenoid tail of molecule B are each conformationally disordered over two positions. The two distinct molecules form separate stacks along the screw axes so that they are arranged in an antiparallel array, forming monolayers with a thickness of d001 = 19.412 Å. The central regions of the monolayers are characterized by efficient molecular packing and are separated by interface regions, which are more loosely packed.
Supporting information
CCDC reference: 277220
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.005 Å
- Disorder in main residue
- R factor = 0.058
- wR factor = 0.169
- Data-to-parameter ratio = 8.6
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT213_ALERT_2_A Atom C30X has ADP max/min Ratio ............. 5.30 prolat
| Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28)
are conformationally disordered over two positions. Therefore,
in those disordered regions, the value of the atomic thermal parameters are
usually large and odd.
|
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.87 Ratio
| Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl
isobutyl carbonate structure, there appeared to be conformational and
thermal disorder. These effects are particulary severe in the tail at C17
and also in the carbonate chain. The isobutyl cabonate chain of molecule A
(C28 to C31, O1 and O28) and the C17 isoprenoid tail of molecule B
(C20 to C27) are conformationally disordered over two positions. Therefore,
in those disordered regions, the value of the atomic thermal parameters are
usually large.
|
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 8.42 Ratio
| Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl
isobutyl carbonate structure, there appeared to be conformational and
thermal disorder. These effects are particulary severe in the tail at C17
and also in the carbonate chain. The isobutyl cabonate chain of molecule A
(C28 to C31, O1 and O28) and the C17 isoprenoid tail of molecule B
(C20 to C27) are conformationally disordered over two positions. Therefore,
in those disordered regions, the value of the atomic thermal parameters are
usually large.
|
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 7.28 Ratio
| Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl
isobutyl carbonate structure, there appeared to be conformational and
thermal disorder. These effects are particulary severe in the tail at C17
and also in the carbonate chain. The isobutyl cabonate chain of molecule A
(C28 to C31, O1 and O28) and the C17 isoprenoid tail of molecule B
(C20 to C27) are conformationally disordered over two positions. Therefore,
in those disordered regions, the value of the atomic thermal parameters are
usually large.
|
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio
| Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl
isobutyl carbonate structure, there appeared to be conformational and
thermal disorder. These effects are particulary severe in the tail at C17
and also in the carbonate chain. The isobutyl cabonate chain of molecule A
(C28 to C31, O1 and O28) and the C17 isoprenoid tail of molecule B
(C20 to C27) are conformationally disordered over two positions. Therefore,
in those disordered regions, the value of the atomic thermal parameters are
usually large.
|
PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C25A
| Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl
isobutyl carbonate structure, there appeared to be conformational and
thermal disorder. These effects are particulary severe in the tail at C17
and also in the carbonate chain. Therefore, in those regions, the value of
the atomic thermal parameters are usually large and odd.
|
Alert level B
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 2.33 Sigma
PLAT213_ALERT_2_B Atom C22Y has ADP max/min Ratio ............. 5.00 oblate
| Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28)
are conformationally disordered over two positions. Therefore,
in those disordered regions, the value of the atomic thermal parameters are
usually large and odd.
|
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for O1X
| Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl
isobutyl carbonate structure, there appeared to be conformational and
thermal disorder. These effects are particulary severe in the tail at C17
and also in the carbonate chain. Therefore, in those regions, the value of
the atomic thermal parameters are usually large and odd.
|
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C30X
| Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl
isobutyl carbonate structure, there appeared to be conformational and
thermal disorder. These effects are particulary severe in the tail at C17
and also in the carbonate chain. Therefore, in those regions, the value of
the atomic thermal parameters are usually large and odd.
|
Alert level C
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.75 mm
PLAT213_ALERT_2_C Atom C30B has ADP max/min Ratio ............. 3.10 prolat
| Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28)
are conformationally disordered over two positions. Therefore,
in those disordered regions, the value of the atomic thermal parameters are
usually large and odd.
|
PLAT213_ALERT_2_C Atom C26Y has ADP max/min Ratio ............. 3.10 prolat
| Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28)
are conformationally disordered over two positions. Therefore,
in those disordered regions, the value of the atomic thermal parameters are
usually large and odd.
|
PLAT213_ALERT_2_C Atom C27A has ADP max/min Ratio ............. 3.20 prolat
| Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28)
are conformationally disordered over two positions. Therefore,
in those disordered regions, the value of the atomic thermal parameters are
usually large and odd.
|
PLAT213_ALERT_2_C Atom C31A has ADP max/min Ratio ............. 3.90 prolat
| Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28)
are conformationally disordered over two positions. Therefore,
in those disordered regions, the value of the atomic thermal parameters are
usually large and odd.
|
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C24Y
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C29X
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C25B
| Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl
isobutyl carbonate structure, there appeared to be conformational and
thermal disorder. These effects are particulary severe in the tail at C17
and also in the carbonate chain. Therefore, in those regions, the value of
the atomic thermal parameters are usually large and odd.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28B
| Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl
isobutyl carbonate structure, there appeared to be conformational and
thermal disorder. These effects are particulary severe in the tail at C17
and also in the carbonate chain. Therefore, in those regions, the value of
the atomic thermal parameters are usually large and odd.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C30B
| Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl
isobutyl carbonate structure, there appeared to be conformational and
thermal disorder. These effects are particulary severe in the tail at C17
and also in the carbonate chain. Therefore, in those regions, the value of
the atomic thermal parameters are usually large and odd.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C24A
| Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl
isobutyl carbonate structure, there appeared to be conformational and
thermal disorder. These effects are particulary severe in the tail at C17
and also in the carbonate chain. Therefore, in those regions, the value of
the atomic thermal parameters are usually large and odd.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C29A
| Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl
isobutyl carbonate structure, there appeared to be conformational and
thermal disorder. These effects are particulary severe in the tail at C17
and also in the carbonate chain. Therefore, in those regions, the value of
the atomic thermal parameters are usually large and odd.
|
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.99
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.44
PLAT301_ALERT_3_C Main Residue Disorder ......................... 18.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5
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 27.00
From the CIF: _reflns_number_total 6790
Count of symmetry unique reflns 6918
Completeness (_total/calc) 98.15%
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
6 ALERT level A = In general: serious problem
4 ALERT level B = Potentially serious problem
16 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
20 ALERT type 2 Indicator that the structure model may be wrong or deficient
5 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1999); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: SHELXL97.
Cholesteryl isobutylcarbonate
top
Crystal data top
C32H54O3 | F(000) = 1080 |
Mr = 486.75 | Dx = 1.078 Mg m−3 |
Monoclinic, P21 | Melting point: 98.9 K |
Hall symbol: P 2yb | Mo Kα radiation, λ = 0.71073 Å |
a = 15.005 (3) Å | Cell parameters from 4364 reflections |
b = 10.2992 (19) Å | θ = 2.4–28.1° |
c = 19.602 (4) Å | µ = 0.07 mm−1 |
β = 97.984 (3)° | T = 173 K |
V = 3000.0 (10) Å3 | Block, colorless |
Z = 4 | 0.75 × 0.65 × 0.43 mm |
Data collection top
Bruker SMART CCD area-detector diffractometer | 5207 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.036 |
Graphite monochromator | θmax = 27.0°, θmin = 1.6° |
ω scans | h = −9→19 |
16321 measured reflections | k = −13→13 |
6790 independent reflections | l = −24→25 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.058 | H-atom parameters constrained |
wR(F2) = 0.169 | w = 1/[σ2(Fo2) + (0.1004P)2 + 0.2345P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.003 |
6790 reflections | Δρmax = 0.31 e Å−3 |
788 parameters | Δρmin = −0.22 e Å−3 |
68 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0021 (9) |
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) |
C1A | 0.61671 (18) | 0.6108 (4) | 0.32520 (13) | 0.0473 (7) | |
H1A | 0.6360 | 0.6848 | 0.3560 | 0.057* | |
H1B | 0.6466 | 0.5317 | 0.3460 | 0.057* | |
C2A | 0.6480 (2) | 0.6349 (4) | 0.25461 (15) | 0.0551 (8) | |
H2A | 0.6214 | 0.7168 | 0.2346 | 0.066* | |
H2B | 0.7143 | 0.6435 | 0.2605 | 0.066* | |
C3A | 0.6193 (2) | 0.5236 (4) | 0.20670 (14) | 0.0587 (9) | |
H3A | 0.6490 | 0.4418 | 0.2255 | 0.070* | |
C4A | 0.5184 (2) | 0.5066 (4) | 0.19699 (13) | 0.0530 (8) | |
H4A | 0.5021 | 0.4282 | 0.1687 | 0.064* | |
H4B | 0.4897 | 0.5824 | 0.1718 | 0.064* | |
C5A | 0.48249 (18) | 0.4931 (3) | 0.26555 (12) | 0.0451 (7) | |
C6A | 0.4269 (2) | 0.3968 (3) | 0.27451 (14) | 0.0490 (7) | |
H6A | 0.4133 | 0.3361 | 0.2380 | 0.059* | |
C7A | 0.3840 (2) | 0.3768 (3) | 0.33807 (14) | 0.0484 (7) | |
H7A | 0.4116 | 0.3004 | 0.3633 | 0.058* | |
H7B | 0.3192 | 0.3583 | 0.3247 | 0.058* | |
C8A | 0.39423 (17) | 0.4951 (3) | 0.38596 (12) | 0.0386 (6) | |
H8A | 0.3518 | 0.5645 | 0.3660 | 0.046* | |
C9A | 0.49105 (18) | 0.5468 (3) | 0.39187 (12) | 0.0392 (6) | |
H9A | 0.5318 | 0.4718 | 0.4059 | 0.047* | |
C10A | 0.51365 (17) | 0.5943 (3) | 0.32076 (12) | 0.0422 (6) | |
C11A | 0.5103 (2) | 0.6505 (3) | 0.44908 (13) | 0.0462 (7) | |
H11A | 0.5757 | 0.6688 | 0.4567 | 0.055* | |
H11B | 0.4790 | 0.7318 | 0.4330 | 0.055* | |
C12A | 0.48042 (19) | 0.6108 (3) | 0.51823 (13) | 0.0461 (7) | |
H12A | 0.5182 | 0.5377 | 0.5382 | 0.055* | |
H12B | 0.4897 | 0.6847 | 0.5507 | 0.055* | |
C13A | 0.38138 (18) | 0.5701 (3) | 0.50955 (12) | 0.0392 (6) | |
C14A | 0.37185 (18) | 0.4583 (3) | 0.45694 (13) | 0.0409 (6) | |
H14A | 0.4166 | 0.3907 | 0.4755 | 0.049* | |
C15A | 0.2791 (2) | 0.4007 (4) | 0.46102 (15) | 0.0541 (8) | |
H15A | 0.2767 | 0.3081 | 0.4473 | 0.065* | |
H15B | 0.2317 | 0.4490 | 0.4313 | 0.065* | |
C16A | 0.2689 (2) | 0.4163 (4) | 0.53745 (14) | 0.0526 (7) | |
H16A | 0.2700 | 0.3302 | 0.5600 | 0.063* | |
H16B | 0.2109 | 0.4589 | 0.5420 | 0.063* | |
C17A | 0.34789 (19) | 0.5005 (3) | 0.57184 (13) | 0.0436 (6) | |
H17A | 0.3967 | 0.4398 | 0.5919 | 0.052* | |
C18A | 0.3196 (2) | 0.6860 (3) | 0.48636 (16) | 0.0516 (7) | |
H18A | 0.3306 | 0.7148 | 0.4406 | 0.077* | |
H18B | 0.3322 | 0.7574 | 0.5193 | 0.077* | |
H18C | 0.2565 | 0.6594 | 0.4844 | 0.077* | |
C19A | 0.4679 (2) | 0.7250 (3) | 0.29997 (15) | 0.0490 (7) | |
H19A | 0.4044 | 0.7209 | 0.3065 | 0.074* | |
H19B | 0.4724 | 0.7429 | 0.2514 | 0.074* | |
H19C | 0.4979 | 0.7944 | 0.3287 | 0.074* | |
C20A | 0.3206 (2) | 0.5816 (4) | 0.63178 (15) | 0.0537 (8) | |
H20A | 0.2667 | 0.6347 | 0.6137 | 0.064* | |
C21A | 0.3944 (3) | 0.6731 (4) | 0.66367 (19) | 0.0770 (12) | |
H21A | 0.4490 | 0.6232 | 0.6793 | 0.116* | |
H21B | 0.3746 | 0.7179 | 0.7030 | 0.116* | |
H21C | 0.4070 | 0.7371 | 0.6293 | 0.116* | |
C22A | 0.2941 (2) | 0.4892 (4) | 0.68778 (16) | 0.0579 (8) | |
H22A | 0.2558 | 0.4194 | 0.6647 | 0.069* | |
H22B | 0.3496 | 0.4479 | 0.7113 | 0.069* | |
C23A | 0.2449 (3) | 0.5499 (4) | 0.7420 (2) | 0.0755 (11) | |
H23A | 0.2832 | 0.6184 | 0.7663 | 0.091* | |
H23B | 0.1893 | 0.5918 | 0.7191 | 0.091* | |
C24A | 0.2202 (3) | 0.4531 (5) | 0.79428 (18) | 0.0734 (11) | |
H24A | 0.1794 | 0.3880 | 0.7694 | 0.088* | |
H24B | 0.2758 | 0.4070 | 0.8138 | 0.088* | |
C25A | 0.1762 (5) | 0.5035 (7) | 0.8531 (3) | 0.121 (2) | |
H25A | 0.2118 | 0.5775 | 0.8759 | 0.145* | |
C26A | 0.1663 (5) | 0.3977 (8) | 0.9051 (2) | 0.135 (3) | |
H26A | 0.2249 | 0.3566 | 0.9193 | 0.202* | |
H26B | 0.1234 | 0.3324 | 0.8843 | 0.202* | |
H26C | 0.1442 | 0.4355 | 0.9454 | 0.202* | |
C27A | 0.0848 (9) | 0.5470 (11) | 0.8259 (8) | 0.323 (12) | |
H27A | 0.0826 | 0.6421 | 0.8261 | 0.484* | |
H27B | 0.0421 | 0.5128 | 0.8550 | 0.484* | |
H27C | 0.0688 | 0.5152 | 0.7787 | 0.484* | |
O3A | 0.64283 (16) | 0.5488 (4) | 0.13801 (11) | 0.0753 (8) | |
C28A | 0.7250 (5) | 0.5447 (11) | 0.1249 (4) | 0.070 (3) | 0.600 (8) |
C29A | 0.8189 (5) | 0.5683 (11) | 0.0382 (4) | 0.090 (3) | 0.600 (8) |
H29A | 0.8291 | 0.6462 | 0.0107 | 0.108* | 0.600 (8) |
H29B | 0.8638 | 0.5694 | 0.0803 | 0.108* | 0.600 (8) |
C30A | 0.8330 (9) | 0.4494 (14) | −0.0028 (8) | 0.133 (7) | 0.600 (8) |
H30A | 0.7881 | 0.4539 | −0.0456 | 0.160* | 0.600 (8) |
C31A | 0.9244 (7) | 0.448 (2) | −0.0261 (6) | 0.158 (10) | 0.600 (8) |
H31A | 0.9706 | 0.4651 | 0.0134 | 0.237* | 0.600 (8) |
H31B | 0.9271 | 0.5150 | −0.0612 | 0.237* | 0.600 (8) |
H31C | 0.9352 | 0.3626 | −0.0455 | 0.237* | 0.600 (8) |
C32A | 0.8133 (10) | 0.3255 (14) | 0.0338 (6) | 0.159 (6) | 0.600 (8) |
H32A | 0.7537 | 0.3316 | 0.0487 | 0.238* | 0.600 (8) |
H32B | 0.8590 | 0.3128 | 0.0741 | 0.238* | 0.600 (8) |
H32C | 0.8144 | 0.2517 | 0.0023 | 0.238* | 0.600 (8) |
O1A | 0.7262 (4) | 0.5751 (9) | 0.0586 (3) | 0.078 (2) | 0.600 (8) |
O28A | 0.7862 (3) | 0.5149 (7) | 0.1697 (2) | 0.079 (2) | 0.600 (8) |
C28X | 0.7172 (12) | 0.469 (2) | 0.1326 (8) | 0.109 (8) | 0.400 (8) |
C29X | 0.8267 (11) | 0.432 (2) | 0.0601 (8) | 0.129 (7) | 0.400 (8) |
H29C | 0.8792 | 0.4566 | 0.0939 | 0.155* | 0.400 (8) |
H29D | 0.8177 | 0.3368 | 0.0623 | 0.155* | 0.400 (8) |
C30X | 0.8391 (11) | 0.4730 (18) | −0.0106 (5) | 0.114 (9) | 0.400 (8) |
H30B | 0.7841 | 0.4577 | −0.0447 | 0.137* | 0.400 (8) |
C31X | 0.920 (2) | 0.398 (3) | −0.0282 (18) | 0.163 (12) | 0.400 (8) |
H31D | 0.9092 | 0.3048 | −0.0241 | 0.245* | 0.400 (8) |
H31E | 0.9735 | 0.4230 | 0.0036 | 0.245* | 0.400 (8) |
H31F | 0.9295 | 0.4183 | −0.0756 | 0.245* | 0.400 (8) |
C32X | 0.8686 (17) | 0.6136 (15) | −0.0085 (13) | 0.172 (11) | 0.400 (8) |
H32D | 0.9161 | 0.6251 | −0.0376 | 0.258* | 0.400 (8) |
H32E | 0.8916 | 0.6379 | 0.0391 | 0.258* | 0.400 (8) |
H32F | 0.8171 | 0.6688 | −0.0256 | 0.258* | 0.400 (8) |
O1X | 0.7429 (6) | 0.5043 (14) | 0.0734 (5) | 0.082 (3) | 0.400 (8) |
O28X | 0.7568 (11) | 0.389 (2) | 0.1714 (8) | 0.183 (8) | 0.400 (8) |
C1B | 0.7935 (2) | 0.1177 (5) | 0.76079 (15) | 0.0679 (11) | |
H1C | 0.7854 | 0.2016 | 0.7361 | 0.082* | |
H1D | 0.7632 | 0.0499 | 0.7301 | 0.082* | |
C2B | 0.7476 (2) | 0.1257 (6) | 0.82599 (16) | 0.0792 (14) | |
H2C | 0.7738 | 0.1978 | 0.8557 | 0.095* | |
H2D | 0.6825 | 0.1426 | 0.8133 | 0.095* | |
C3B | 0.7610 (2) | 0.0028 (6) | 0.86310 (16) | 0.0734 (12) | |
H3B | 0.7343 | −0.0692 | 0.8327 | 0.088* | |
C4B | 0.8601 (2) | −0.0261 (4) | 0.88663 (14) | 0.0599 (9) | |
H4C | 0.8857 | 0.0408 | 0.9200 | 0.072* | |
H4D | 0.8662 | −0.1115 | 0.9100 | 0.072* | |
C5B | 0.91159 (19) | −0.0272 (4) | 0.82505 (13) | 0.0483 (7) | |
C6B | 0.9677 (2) | −0.1216 (3) | 0.81692 (14) | 0.0518 (7) | |
H6B | 0.9733 | −0.1891 | 0.8503 | 0.062* | |
C7B | 1.0243 (2) | −0.1325 (3) | 0.75917 (15) | 0.0519 (7) | |
H7C | 1.0020 | −0.2062 | 0.7291 | 0.062* | |
H7D | 1.0872 | −0.1517 | 0.7790 | 0.062* | |
C8B | 1.02261 (17) | −0.0097 (3) | 0.71575 (13) | 0.0395 (6) | |
H8B | 1.0651 | 0.0555 | 0.7401 | 0.047* | |
C9B | 0.92700 (17) | 0.0469 (3) | 0.70535 (12) | 0.0427 (6) | |
H9B | 0.8863 | −0.0249 | 0.6859 | 0.051* | |
C10B | 0.89517 (18) | 0.0865 (4) | 0.77513 (13) | 0.0470 (7) | |
C11B | 0.9162 (2) | 0.1566 (4) | 0.65148 (14) | 0.0541 (8) | |
H11C | 0.9501 | 0.2335 | 0.6711 | 0.065* | |
H11D | 0.8518 | 0.1811 | 0.6421 | 0.065* | |
C12B | 0.9491 (2) | 0.1207 (3) | 0.58284 (14) | 0.0504 (7) | |
H12C | 0.9100 | 0.0518 | 0.5596 | 0.060* | |
H12D | 0.9445 | 0.1977 | 0.5523 | 0.060* | |
C13B | 1.04646 (19) | 0.0732 (3) | 0.59467 (13) | 0.0416 (6) | |
C14B | 1.05117 (17) | −0.0407 (3) | 0.64579 (13) | 0.0390 (6) | |
H14B | 1.0071 | −0.1066 | 0.6241 | 0.047* | |
C15B | 1.1442 (2) | −0.1000 (4) | 0.64442 (15) | 0.0537 (8) | |
H15C | 1.1445 | −0.1935 | 0.6563 | 0.064* | |
H15D | 1.1903 | −0.0549 | 0.6770 | 0.064* | |
C16B | 1.1614 (2) | −0.0798 (4) | 0.56919 (15) | 0.0591 (9) | |
H16C | 1.1643 | −0.1645 | 0.5457 | 0.071* | |
H16D | 1.2190 | −0.0335 | 0.5680 | 0.071* | |
C17B | 1.08169 (19) | 0.0020 (3) | 0.53318 (13) | 0.0431 (6) | |
H17B | 1.0340 | −0.0641 | 0.5184 | 0.052* | |
C18B | 1.1097 (3) | 0.1845 (4) | 0.62037 (17) | 0.0592 (9) | |
H18D | 1.1723 | 0.1558 | 0.6222 | 0.089* | |
H18E | 1.0987 | 0.2106 | 0.6666 | 0.089* | |
H18F | 1.0988 | 0.2585 | 0.5889 | 0.089* | |
C19B | 0.9464 (3) | 0.2044 (4) | 0.80687 (16) | 0.0600 (9) | |
H19D | 1.0112 | 0.1881 | 0.8106 | 0.090* | |
H19E | 0.9300 | 0.2205 | 0.8528 | 0.090* | |
H19F | 0.9309 | 0.2805 | 0.7776 | 0.090* | |
C20B | 1.0874 (5) | 0.0827 (7) | 0.4660 (3) | 0.0435 (16) | 0.621 (8) |
H20B | 1.1122 | 0.1705 | 0.4797 | 0.052* | 0.621 (8) |
C21B | 0.9951 (4) | 0.1007 (8) | 0.4213 (3) | 0.0646 (18) | 0.621 (8) |
H21D | 0.9705 | 0.0157 | 0.4063 | 0.097* | 0.621 (8) |
H21E | 1.0025 | 0.1534 | 0.3808 | 0.097* | 0.621 (8) |
H21F | 0.9538 | 0.1447 | 0.4483 | 0.097* | 0.621 (8) |
C22B | 1.1516 (9) | 0.0162 (15) | 0.4233 (5) | 0.059 (4) | 0.621 (8) |
H22C | 1.1302 | −0.0737 | 0.4136 | 0.071* | 0.621 (8) |
H22D | 1.2115 | 0.0106 | 0.4516 | 0.071* | 0.621 (8) |
C23B | 1.1631 (5) | 0.0809 (7) | 0.3549 (3) | 0.0525 (15) | 0.621 (8) |
H23C | 1.1067 | 0.0707 | 0.3225 | 0.063* | 0.621 (8) |
H23D | 1.1734 | 0.1750 | 0.3627 | 0.063* | 0.621 (8) |
C24B | 1.2410 (9) | 0.0248 (14) | 0.3219 (5) | 0.068 (4) | 0.621 (8) |
H24C | 1.2298 | −0.0689 | 0.3134 | 0.081* | 0.621 (8) |
H24D | 1.2969 | 0.0329 | 0.3551 | 0.081* | 0.621 (8) |
C25B | 1.2565 (7) | 0.0895 (11) | 0.2538 (4) | 0.055 (3) | 0.621 (8) |
H25B | 1.2607 | 0.1854 | 0.2616 | 0.066* | 0.621 (8) |
C26B | 1.3430 (5) | 0.0451 (12) | 0.2315 (4) | 0.085 (2) | 0.621 (8) |
H26D | 1.3519 | 0.0896 | 0.1888 | 0.128* | 0.621 (8) |
H26E | 1.3405 | −0.0489 | 0.2236 | 0.128* | 0.621 (8) |
H26F | 1.3930 | 0.0655 | 0.2676 | 0.128* | 0.621 (8) |
C27B | 1.1775 (5) | 0.0637 (8) | 0.1970 (3) | 0.074 (2) | 0.621 (8) |
H27D | 1.1671 | −0.0301 | 0.1925 | 0.111* | 0.621 (8) |
H27E | 1.1917 | 0.0984 | 0.1532 | 0.111* | 0.621 (8) |
H27F | 1.1233 | 0.1062 | 0.2089 | 0.111* | 0.621 (8) |
C20Y | 1.1287 (7) | 0.0800 (11) | 0.4809 (5) | 0.041 (2) | 0.379 (8) |
H20C | 1.1825 | 0.1263 | 0.5051 | 0.050* | 0.379 (8) |
C21Y | 1.0588 (9) | 0.1777 (13) | 0.4488 (5) | 0.077 (4) | 0.379 (8) |
H21G | 1.0049 | 0.1315 | 0.4276 | 0.115* | 0.379 (8) |
H21H | 1.0838 | 0.2283 | 0.4136 | 0.115* | 0.379 (8) |
H21I | 1.0429 | 0.2363 | 0.4846 | 0.115* | 0.379 (8) |
C22Y | 1.1562 (14) | −0.008 (2) | 0.4241 (7) | 0.042 (4) | 0.379 (8) |
H22E | 1.1916 | −0.0815 | 0.4457 | 0.051* | 0.379 (8) |
H22F | 1.1012 | −0.0433 | 0.3967 | 0.051* | 0.379 (8) |
C23Y | 1.2115 (9) | 0.0630 (9) | 0.3759 (5) | 0.051 (2) | 0.379 (8) |
H23E | 1.1792 | 0.1428 | 0.3585 | 0.062* | 0.379 (8) |
H23F | 1.2698 | 0.0895 | 0.4022 | 0.062* | 0.379 (8) |
C24Y | 1.2290 (18) | −0.020 (2) | 0.3151 (9) | 0.074 (7) | 0.379 (8) |
H24E | 1.1710 | −0.0554 | 0.2923 | 0.088* | 0.379 (8) |
H24F | 1.2674 | −0.0947 | 0.3324 | 0.088* | 0.379 (8) |
C25Y | 1.2750 (17) | 0.0536 (18) | 0.2615 (10) | 0.066 (6) | 0.379 (8) |
H25C | 1.3278 | 0.1000 | 0.2873 | 0.079* | 0.379 (8) |
C26Y | 1.3105 (13) | −0.0330 (15) | 0.2106 (6) | 0.092 (5) | 0.379 (8) |
H26G | 1.3290 | 0.0195 | 0.1734 | 0.138* | 0.379 (8) |
H26H | 1.2634 | −0.0940 | 0.1916 | 0.138* | 0.379 (8) |
H26I | 1.3624 | −0.0815 | 0.2336 | 0.138* | 0.379 (8) |
C27Y | 1.2136 (7) | 0.1565 (11) | 0.2250 (5) | 0.058 (3) | 0.379 (8) |
H27G | 1.1982 | 0.2202 | 0.2586 | 0.088* | 0.379 (8) |
H27H | 1.1584 | 0.1155 | 0.2022 | 0.088* | 0.379 (8) |
H27I | 1.2444 | 0.2003 | 0.1905 | 0.088* | 0.379 (8) |
C28B | 0.6660 (3) | −0.0958 (7) | 0.93796 (19) | 0.0837 (16) | |
C29B | 0.5596 (4) | −0.1546 (8) | 1.0087 (3) | 0.126 (2) | |
H29E | 0.5928 | −0.2180 | 1.0407 | 0.151* | |
H29F | 0.5300 | −0.2018 | 0.9678 | 0.151* | |
C30B | 0.4897 (4) | −0.0828 (11) | 1.0443 (3) | 0.150 (4) | |
H30C | 0.4547 | −0.0241 | 1.0098 | 0.181* | |
C31B | 0.4251 (4) | −0.1911 (10) | 1.0636 (4) | 0.167 (4) | |
H31G | 0.4051 | −0.2444 | 1.0229 | 0.250* | |
H31H | 0.3727 | −0.1512 | 1.0800 | 0.250* | |
H31I | 0.4568 | −0.2459 | 1.1000 | 0.250* | |
C32B | 0.5290 (5) | −0.0044 (19) | 1.1022 (4) | 0.228 (8) | |
H32G | 0.5706 | 0.0588 | 1.0865 | 0.342* | |
H32H | 0.5619 | −0.0605 | 1.1374 | 0.342* | |
H32I | 0.4812 | 0.0416 | 1.1217 | 0.342* | |
O1B | 0.6205 (2) | −0.0575 (5) | 0.98857 (16) | 0.1116 (14) | |
O3B | 0.71389 (18) | 0.0116 (4) | 0.92377 (13) | 0.0912 (11) | |
O28B | 0.6626 (3) | −0.1942 (5) | 0.91004 (17) | 0.1051 (12) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1A | 0.0357 (13) | 0.071 (2) | 0.0355 (12) | −0.0051 (14) | 0.0065 (10) | −0.0024 (13) |
C2A | 0.0432 (15) | 0.083 (2) | 0.0421 (14) | −0.0087 (16) | 0.0152 (12) | 0.0020 (15) |
C3A | 0.0491 (16) | 0.094 (3) | 0.0346 (12) | 0.0054 (18) | 0.0113 (12) | 0.0025 (16) |
C4A | 0.0488 (16) | 0.077 (2) | 0.0342 (12) | −0.0012 (16) | 0.0092 (11) | −0.0023 (14) |
C5A | 0.0364 (13) | 0.0666 (19) | 0.0317 (11) | −0.0008 (14) | 0.0031 (10) | 0.0012 (13) |
C6A | 0.0487 (16) | 0.0614 (19) | 0.0360 (13) | −0.0080 (15) | 0.0026 (11) | −0.0038 (13) |
C7A | 0.0506 (16) | 0.0535 (17) | 0.0401 (13) | −0.0143 (14) | 0.0031 (12) | −0.0018 (13) |
C8A | 0.0356 (12) | 0.0459 (14) | 0.0343 (11) | −0.0073 (12) | 0.0053 (10) | 0.0004 (11) |
C9A | 0.0368 (13) | 0.0477 (15) | 0.0332 (11) | −0.0052 (12) | 0.0053 (10) | −0.0010 (11) |
C10A | 0.0354 (13) | 0.0598 (18) | 0.0316 (11) | −0.0045 (13) | 0.0053 (10) | 0.0031 (12) |
C11A | 0.0455 (15) | 0.0579 (18) | 0.0371 (12) | −0.0161 (14) | 0.0125 (11) | −0.0059 (13) |
C12A | 0.0471 (15) | 0.0580 (18) | 0.0348 (12) | −0.0112 (14) | 0.0116 (11) | −0.0073 (12) |
C13A | 0.0444 (14) | 0.0421 (15) | 0.0331 (11) | −0.0032 (12) | 0.0127 (10) | 0.0014 (11) |
C14A | 0.0390 (13) | 0.0441 (15) | 0.0402 (12) | −0.0038 (12) | 0.0076 (11) | 0.0017 (12) |
C15A | 0.0498 (16) | 0.066 (2) | 0.0478 (15) | −0.0181 (16) | 0.0128 (13) | −0.0026 (15) |
C16A | 0.0522 (17) | 0.0612 (19) | 0.0475 (15) | −0.0105 (15) | 0.0175 (13) | 0.0058 (14) |
C17A | 0.0469 (15) | 0.0477 (15) | 0.0386 (12) | −0.0032 (13) | 0.0139 (11) | 0.0031 (12) |
C18A | 0.0510 (17) | 0.0533 (17) | 0.0531 (15) | 0.0057 (15) | 0.0166 (13) | 0.0067 (14) |
C19A | 0.0462 (16) | 0.0598 (19) | 0.0421 (13) | −0.0005 (14) | 0.0098 (12) | 0.0076 (13) |
C20A | 0.0625 (18) | 0.0570 (19) | 0.0470 (14) | −0.0016 (16) | 0.0259 (14) | 0.0016 (14) |
C21A | 0.106 (3) | 0.077 (3) | 0.0556 (18) | −0.025 (2) | 0.040 (2) | −0.0186 (19) |
C22A | 0.072 (2) | 0.0619 (19) | 0.0455 (14) | −0.0026 (18) | 0.0273 (14) | 0.0027 (15) |
C23A | 0.096 (3) | 0.070 (2) | 0.072 (2) | 0.003 (2) | 0.053 (2) | −0.0018 (19) |
C24A | 0.078 (2) | 0.095 (3) | 0.0535 (17) | 0.000 (2) | 0.0314 (17) | 0.002 (2) |
C25A | 0.155 (5) | 0.120 (4) | 0.110 (4) | −0.038 (4) | 0.097 (4) | −0.031 (4) |
C26A | 0.159 (6) | 0.188 (7) | 0.070 (3) | −0.071 (6) | 0.058 (3) | −0.014 (4) |
C27A | 0.411 (19) | 0.215 (11) | 0.43 (2) | 0.212 (13) | 0.348 (18) | 0.211 (13) |
O3A | 0.0574 (13) | 0.131 (2) | 0.0417 (10) | 0.0016 (16) | 0.0205 (10) | −0.0020 (14) |
C28A | 0.048 (4) | 0.126 (8) | 0.039 (3) | −0.002 (4) | 0.014 (3) | 0.001 (4) |
C29A | 0.061 (4) | 0.152 (9) | 0.062 (4) | −0.018 (5) | 0.032 (3) | −0.005 (5) |
C30A | 0.114 (10) | 0.178 (14) | 0.123 (11) | 0.075 (9) | 0.075 (8) | 0.023 (9) |
C31A | 0.059 (5) | 0.36 (3) | 0.062 (6) | −0.001 (10) | 0.031 (5) | −0.073 (11) |
C32A | 0.200 (15) | 0.176 (14) | 0.092 (7) | 0.011 (11) | −0.006 (7) | −0.067 (9) |
O1A | 0.056 (3) | 0.143 (6) | 0.042 (2) | 0.019 (4) | 0.024 (2) | 0.020 (3) |
O28A | 0.042 (2) | 0.151 (6) | 0.044 (2) | 0.016 (3) | 0.0056 (17) | −0.017 (3) |
C28X | 0.073 (9) | 0.19 (2) | 0.069 (8) | 0.039 (13) | 0.048 (7) | 0.039 (12) |
C29X | 0.106 (11) | 0.18 (2) | 0.111 (11) | 0.022 (13) | 0.059 (9) | 0.004 (13) |
C30X | 0.086 (11) | 0.23 (2) | 0.027 (4) | −0.051 (13) | −0.005 (5) | −0.053 (8) |
C31X | 0.18 (3) | 0.16 (2) | 0.15 (3) | 0.007 (18) | 0.04 (2) | −0.027 (19) |
C32X | 0.22 (2) | 0.114 (13) | 0.21 (2) | −0.010 (14) | 0.15 (2) | −0.052 (15) |
O1X | 0.054 (4) | 0.148 (10) | 0.048 (4) | 0.010 (6) | 0.020 (4) | −0.014 (5) |
O28X | 0.160 (12) | 0.24 (2) | 0.179 (12) | 0.097 (13) | 0.121 (10) | 0.094 (13) |
C1B | 0.0433 (16) | 0.124 (3) | 0.0378 (13) | 0.026 (2) | 0.0093 (12) | −0.0037 (18) |
C2B | 0.0464 (17) | 0.152 (4) | 0.0418 (15) | 0.032 (2) | 0.0143 (14) | −0.003 (2) |
C3B | 0.0447 (16) | 0.138 (4) | 0.0413 (15) | −0.003 (2) | 0.0208 (13) | −0.021 (2) |
C4B | 0.0521 (17) | 0.094 (3) | 0.0365 (13) | −0.0026 (19) | 0.0173 (12) | −0.0024 (16) |
C5B | 0.0381 (13) | 0.077 (2) | 0.0315 (12) | −0.0058 (15) | 0.0093 (10) | −0.0060 (13) |
C6B | 0.0565 (17) | 0.064 (2) | 0.0370 (13) | −0.0003 (16) | 0.0135 (13) | 0.0064 (14) |
C7B | 0.0552 (17) | 0.0620 (19) | 0.0413 (14) | 0.0085 (16) | 0.0167 (13) | 0.0041 (14) |
C8B | 0.0327 (12) | 0.0524 (16) | 0.0347 (11) | 0.0001 (12) | 0.0099 (10) | −0.0013 (12) |
C9B | 0.0318 (13) | 0.0647 (18) | 0.0322 (11) | 0.0019 (13) | 0.0070 (10) | −0.0034 (12) |
C10B | 0.0347 (13) | 0.075 (2) | 0.0321 (11) | 0.0090 (14) | 0.0070 (10) | −0.0051 (13) |
C11B | 0.0546 (17) | 0.072 (2) | 0.0373 (13) | 0.0199 (16) | 0.0116 (12) | 0.0000 (14) |
C12B | 0.0541 (17) | 0.0635 (19) | 0.0355 (12) | 0.0114 (15) | 0.0126 (12) | 0.0036 (13) |
C13B | 0.0427 (14) | 0.0468 (15) | 0.0375 (12) | −0.0047 (12) | 0.0132 (11) | −0.0025 (12) |
C14B | 0.0352 (12) | 0.0456 (15) | 0.0376 (12) | −0.0023 (12) | 0.0103 (10) | −0.0007 (12) |
C15B | 0.0470 (16) | 0.073 (2) | 0.0440 (14) | 0.0105 (16) | 0.0151 (12) | 0.0018 (15) |
C16B | 0.0439 (15) | 0.091 (3) | 0.0450 (14) | 0.0052 (17) | 0.0169 (12) | −0.0051 (17) |
C17B | 0.0486 (15) | 0.0444 (15) | 0.0401 (12) | −0.0037 (13) | 0.0195 (11) | −0.0032 (12) |
C18B | 0.073 (2) | 0.0560 (19) | 0.0544 (16) | −0.0219 (17) | 0.0298 (16) | −0.0134 (15) |
C19B | 0.071 (2) | 0.067 (2) | 0.0424 (15) | 0.0064 (18) | 0.0102 (15) | −0.0093 (15) |
C20B | 0.048 (4) | 0.049 (4) | 0.038 (3) | −0.008 (4) | 0.021 (3) | −0.007 (3) |
C21B | 0.059 (3) | 0.092 (4) | 0.046 (3) | 0.021 (3) | 0.019 (2) | 0.021 (3) |
C22B | 0.050 (5) | 0.072 (7) | 0.055 (6) | 0.002 (4) | 0.007 (4) | −0.004 (4) |
C23B | 0.059 (4) | 0.059 (4) | 0.043 (3) | −0.015 (3) | 0.021 (3) | −0.008 (3) |
C24B | 0.051 (4) | 0.113 (10) | 0.042 (4) | −0.001 (6) | 0.016 (3) | 0.007 (5) |
C25B | 0.072 (6) | 0.059 (7) | 0.040 (4) | −0.026 (6) | 0.027 (4) | −0.018 (5) |
C26B | 0.077 (5) | 0.116 (7) | 0.072 (4) | 0.003 (5) | 0.043 (4) | 0.009 (5) |
C27B | 0.089 (5) | 0.091 (5) | 0.046 (3) | −0.008 (4) | 0.021 (3) | 0.001 (3) |
C20Y | 0.039 (5) | 0.040 (5) | 0.048 (5) | 0.006 (5) | 0.018 (4) | 0.008 (4) |
C21Y | 0.091 (9) | 0.089 (8) | 0.059 (5) | 0.057 (8) | 0.040 (6) | 0.034 (6) |
C22Y | 0.062 (10) | 0.049 (7) | 0.024 (6) | 0.000 (5) | 0.035 (6) | 0.006 (4) |
C23Y | 0.064 (6) | 0.038 (4) | 0.056 (6) | −0.004 (5) | 0.024 (5) | 0.000 (4) |
C24Y | 0.097 (15) | 0.086 (12) | 0.049 (8) | 0.021 (9) | 0.049 (9) | 0.017 (7) |
C25Y | 0.093 (11) | 0.053 (9) | 0.057 (7) | 0.010 (7) | 0.031 (6) | 0.017 (6) |
C26Y | 0.149 (14) | 0.089 (9) | 0.055 (6) | 0.032 (9) | 0.071 (9) | 0.018 (6) |
C27Y | 0.060 (6) | 0.063 (7) | 0.054 (5) | 0.006 (5) | 0.017 (4) | 0.016 (5) |
C28B | 0.0471 (19) | 0.161 (5) | 0.0452 (18) | 0.017 (3) | 0.0151 (15) | 0.013 (3) |
C29B | 0.080 (3) | 0.200 (7) | 0.110 (4) | 0.014 (4) | 0.057 (3) | 0.050 (5) |
C30B | 0.069 (3) | 0.306 (11) | 0.085 (3) | 0.015 (5) | 0.043 (3) | 0.064 (5) |
C31B | 0.106 (5) | 0.260 (11) | 0.151 (5) | 0.024 (6) | 0.081 (4) | 0.099 (7) |
C32B | 0.121 (5) | 0.47 (2) | 0.110 (5) | 0.014 (10) | 0.062 (4) | 0.013 (10) |
O1B | 0.0779 (18) | 0.191 (4) | 0.0781 (17) | 0.003 (2) | 0.0555 (15) | −0.002 (2) |
O3B | 0.0659 (15) | 0.159 (3) | 0.0574 (13) | −0.014 (2) | 0.0397 (13) | −0.0236 (18) |
O28B | 0.115 (3) | 0.137 (3) | 0.0735 (19) | 0.013 (3) | 0.0499 (19) | 0.017 (2) |
Geometric parameters (Å, º) top
C1A—C2A | 1.541 (4) | C2B—H2C | 0.990 |
C1A—C10A | 1.546 (4) | C2B—H2D | 0.990 |
C1A—H1A | 0.990 | C3B—O3B | 1.469 (3) |
C1A—H1B | 0.990 | C3B—C4B | 1.524 (5) |
C2A—C3A | 1.506 (5) | C3B—H3B | 1.000 |
C2A—H2A | 0.990 | C4B—C5B | 1.521 (4) |
C2A—H2B | 0.990 | C4B—H4C | 0.990 |
C3A—O3A | 1.462 (3) | C4B—H4D | 0.990 |
C3A—C4A | 1.510 (4) | C5B—C6B | 1.311 (5) |
C3A—H3A | 1.000 | C5B—C10B | 1.523 (5) |
C4A—C5A | 1.522 (3) | C6B—C7B | 1.510 (4) |
C4A—H4A | 0.990 | C6B—H6B | 0.950 |
C4A—H4B | 0.990 | C7B—C8B | 1.523 (4) |
C5A—C6A | 1.324 (4) | C7B—H7C | 0.990 |
C5A—C10A | 1.528 (4) | C7B—H7D | 0.990 |
C6A—C7A | 1.494 (4) | C8B—C14B | 1.526 (3) |
C6A—H6A | 0.950 | C8B—C9B | 1.536 (4) |
C7A—C8A | 1.532 (4) | C8B—H8B | 1.000 |
C7A—H7A | 0.990 | C9B—C11B | 1.540 (4) |
C7A—H7B | 0.990 | C9B—C10B | 1.564 (3) |
C8A—C14A | 1.524 (3) | C9B—H9B | 1.000 |
C8A—C9A | 1.537 (4) | C10B—C19B | 1.523 (5) |
C8A—H8A | 1.000 | C11B—C12B | 1.541 (4) |
C9A—C11A | 1.546 (4) | C11B—H11C | 0.990 |
C9A—C10A | 1.558 (3) | C11B—H11D | 0.990 |
C9A—H9A | 1.000 | C12B—C13B | 1.528 (4) |
C10A—C19A | 1.540 (5) | C12B—H12C | 0.990 |
C11A—C12A | 1.541 (3) | C12B—H12D | 0.990 |
C11A—H11A | 0.990 | C13B—C18B | 1.529 (4) |
C11A—H11B | 0.990 | C13B—C14B | 1.538 (4) |
C12A—C13A | 1.531 (4) | C13B—C17B | 1.565 (4) |
C12A—H12A | 0.990 | C14B—C15B | 1.528 (4) |
C12A—H12B | 0.990 | C14B—H14B | 1.000 |
C13A—C14A | 1.539 (4) | C15B—C16B | 1.546 (4) |
C13A—C18A | 1.541 (4) | C15B—H15C | 0.990 |
C13A—C17A | 1.558 (4) | C15B—H15D | 0.990 |
C14A—C15A | 1.525 (4) | C16B—C17B | 1.550 (5) |
C14A—H14A | 1.000 | C16B—H16C | 0.990 |
C15A—C16A | 1.535 (4) | C16B—H16D | 0.990 |
C15A—H15A | 0.990 | C17B—C20Y | 1.548 (9) |
C15A—H15B | 0.990 | C17B—C20B | 1.570 (7) |
C16A—C17A | 1.545 (4) | C17B—H17B | 1.000 |
C16A—H16A | 0.990 | C18B—H18D | 0.980 |
C16A—H16B | 0.990 | C18B—H18E | 0.980 |
C17A—C20A | 1.543 (4) | C18B—H18F | 0.980 |
C17A—H17A | 1.000 | C19B—H19D | 0.980 |
C18A—H18A | 0.980 | C19B—H19E | 0.980 |
C18A—H18B | 0.980 | C19B—H19F | 0.980 |
C18A—H18C | 0.980 | C20B—C22B | 1.524 (11) |
C19A—H19A | 0.980 | C20B—C21B | 1.544 (8) |
C19A—H19B | 0.980 | C20B—H20B | 1.000 |
C19A—H19C | 0.980 | C21B—H21D | 0.980 |
C20A—C21A | 1.520 (5) | C21B—H21E | 0.980 |
C20A—C22A | 1.546 (4) | C21B—H21F | 0.980 |
C20A—H20A | 1.000 | C22B—C23B | 1.528 (11) |
C21A—H21A | 0.980 | C22B—H22C | 0.990 |
C21A—H21B | 0.980 | C22B—H22D | 0.990 |
C21A—H21C | 0.980 | C23B—C24B | 1.526 (12) |
C22A—C23A | 1.512 (4) | C23B—H23C | 0.990 |
C22A—H22A | 0.990 | C23B—H23D | 0.990 |
C22A—H22B | 0.990 | C24B—C25B | 1.539 (11) |
C23A—C24A | 1.511 (5) | C24B—H24C | 0.990 |
C23A—H23A | 0.990 | C24B—H24D | 0.990 |
C23A—H23B | 0.990 | C25B—C26B | 1.496 (11) |
C24A—C25A | 1.498 (5) | C25B—C27B | 1.532 (10) |
C24A—H24A | 0.990 | C25B—H25B | 1.000 |
C24A—H24B | 0.990 | C26B—H26D | 0.980 |
C25A—C27A | 1.471 (14) | C26B—H26E | 0.980 |
C25A—C26A | 1.514 (9) | C26B—H26F | 0.980 |
C25A—H25A | 1.000 | C27B—H27D | 0.980 |
C26A—H26A | 0.980 | C27B—H27E | 0.980 |
C26A—H26B | 0.980 | C27B—H27F | 0.980 |
C26A—H26C | 0.980 | C20Y—C21Y | 1.524 (11) |
C27A—H27A | 0.980 | C20Y—C22Y | 1.533 (15) |
C27A—H27B | 0.980 | C20Y—H20C | 1.000 |
C27A—H27C | 0.980 | C21Y—H21G | 0.980 |
O3A—C28A | 1.295 (8) | C21Y—H21H | 0.980 |
O3A—C28X | 1.405 (13) | C21Y—H21I | 0.980 |
C28A—O28A | 1.217 (10) | C22Y—C23Y | 1.526 (13) |
C28A—O1A | 1.340 (8) | C22Y—H22E | 0.990 |
C29A—C30A | 1.496 (13) | C22Y—H22F | 0.990 |
C29A—O1A | 1.502 (8) | C23Y—C24Y | 1.521 (16) |
C29A—H29A | 0.990 | C23Y—H23E | 0.990 |
C29A—H29B | 0.990 | C23Y—H23F | 0.990 |
C30A—C31A | 1.505 (12) | C24Y—C25Y | 1.535 (17) |
C30A—C32A | 1.514 (15) | C24Y—H24E | 0.990 |
C30A—H30A | 1.000 | C24Y—H24F | 0.990 |
C31A—H31A | 0.980 | C25Y—C26Y | 1.491 (16) |
C31A—H31B | 0.980 | C25Y—C27Y | 1.517 (15) |
C31A—H31C | 0.980 | C25Y—H25C | 1.000 |
C32A—H32A | 0.980 | C26Y—H26G | 0.980 |
C32A—H32B | 0.980 | C26Y—H26H | 0.980 |
C32A—H32C | 0.980 | C26Y—H26I | 0.980 |
C28X—O28X | 1.214 (14) | C27Y—H27G | 0.980 |
C28X—O1X | 1.325 (13) | C27Y—H27H | 0.980 |
C29X—C30X | 1.485 (15) | C27Y—H27I | 0.980 |
C29X—O1X | 1.515 (14) | C28B—O28B | 1.150 (7) |
C29X—H29C | 0.990 | C28B—O1B | 1.340 (5) |
C29X—H29D | 0.990 | C28B—O3B | 1.368 (7) |
C30X—C32X | 1.513 (17) | C29B—O1B | 1.446 (8) |
C30X—C31X | 1.517 (17) | C29B—C30B | 1.529 (9) |
C30X—H30B | 1.000 | C29B—H29E | 0.990 |
C31X—H31D | 0.980 | C29B—H29F | 0.990 |
C31X—H31E | 0.980 | C30B—C32B | 1.450 (15) |
C31X—H31F | 0.980 | C30B—C31B | 1.559 (12) |
C32X—H32D | 0.980 | C30B—H30C | 1.000 |
C32X—H32E | 0.980 | C31B—H31G | 0.980 |
C32X—H32F | 0.980 | C31B—H31H | 0.980 |
C1B—C2B | 1.536 (4) | C31B—H31I | 0.980 |
C1B—C10B | 1.546 (4) | C32B—H32G | 0.980 |
C1B—H1C | 0.990 | C32B—H32H | 0.980 |
C1B—H1D | 0.990 | C32B—H32I | 0.980 |
C2B—C3B | 1.460 (7) | | |
| | | |
C2A—C1A—C10A | 113.2 (2) | C1B—C2B—H2C | 109.9 |
C2A—C1A—H1A | 108.9 | C3B—C2B—H2D | 109.9 |
C10A—C1A—H1A | 108.9 | C1B—C2B—H2D | 109.9 |
C2A—C1A—H1B | 108.9 | H2C—C2B—H2D | 108.3 |
C10A—C1A—H1B | 108.9 | C2B—C3B—O3B | 107.5 (4) |
H1A—C1A—H1B | 107.8 | C2B—C3B—C4B | 112.4 (4) |
C3A—C2A—C1A | 110.0 (3) | O3B—C3B—C4B | 109.1 (3) |
C3A—C2A—H2A | 109.7 | C2B—C3B—H3B | 109.3 |
C1A—C2A—H2A | 109.7 | O3B—C3B—H3B | 109.3 |
C3A—C2A—H2B | 109.7 | C4B—C3B—H3B | 109.3 |
C1A—C2A—H2B | 109.7 | C5B—C4B—C3B | 110.1 (2) |
H2A—C2A—H2B | 108.2 | C5B—C4B—H4C | 109.6 |
O3A—C3A—C2A | 110.8 (3) | C3B—C4B—H4C | 109.6 |
O3A—C3A—C4A | 105.7 (2) | C5B—C4B—H4D | 109.6 |
C2A—C3A—C4A | 111.2 (3) | C3B—C4B—H4D | 109.6 |
O3A—C3A—H3A | 109.7 | H4C—C4B—H4D | 108.2 |
C2A—C3A—H3A | 109.7 | C6B—C5B—C4B | 120.5 (3) |
C4A—C3A—H3A | 109.7 | C6B—C5B—C10B | 122.8 (2) |
C3A—C4A—C5A | 111.8 (2) | C4B—C5B—C10B | 116.7 (3) |
C3A—C4A—H4A | 109.3 | C5B—C6B—C7B | 125.7 (3) |
C5A—C4A—H4A | 109.3 | C5B—C6B—H6B | 117.1 |
C3A—C4A—H4B | 109.3 | C7B—C6B—H6B | 117.1 |
C5A—C4A—H4B | 109.3 | C6B—C7B—C8B | 112.9 (3) |
H4A—C4A—H4B | 107.9 | C6B—C7B—H7C | 109.0 |
C6A—C5A—C4A | 119.5 (3) | C8B—C7B—H7C | 109.0 |
C6A—C5A—C10A | 123.6 (2) | C6B—C7B—H7D | 109.0 |
C4A—C5A—C10A | 116.9 (3) | C8B—C7B—H7D | 109.0 |
C5A—C6A—C7A | 124.5 (3) | H7C—C7B—H7D | 107.8 |
C5A—C6A—H6A | 117.8 | C7B—C8B—C14B | 110.1 (2) |
C7A—C6A—H6A | 117.8 | C7B—C8B—C9B | 109.4 (2) |
C6A—C7A—C8A | 112.6 (3) | C14B—C8B—C9B | 109.5 (2) |
C6A—C7A—H7A | 109.1 | C7B—C8B—H8B | 109.3 |
C8A—C7A—H7A | 109.1 | C14B—C8B—H8B | 109.3 |
C6A—C7A—H7B | 109.1 | C9B—C8B—H8B | 109.3 |
C8A—C7A—H7B | 109.1 | C8B—C9B—C11B | 112.2 (2) |
H7A—C7A—H7B | 107.8 | C8B—C9B—C10B | 112.1 (2) |
C14A—C8A—C7A | 110.3 (2) | C11B—C9B—C10B | 113.1 (3) |
C14A—C8A—C9A | 110.1 (2) | C8B—C9B—H9B | 106.3 |
C7A—C8A—C9A | 109.6 (2) | C11B—C9B—H9B | 106.3 |
C14A—C8A—H8A | 109.0 | C10B—C9B—H9B | 106.3 |
C7A—C8A—H8A | 109.0 | C19B—C10B—C5B | 108.8 (2) |
C9A—C8A—H8A | 109.0 | C19B—C10B—C1B | 109.7 (3) |
C8A—C9A—C11A | 111.9 (2) | C5B—C10B—C1B | 110.1 (3) |
C8A—C9A—C10A | 111.25 (19) | C19B—C10B—C9B | 111.5 (2) |
C11A—C9A—C10A | 113.0 (2) | C5B—C10B—C9B | 108.7 (3) |
C8A—C9A—H9A | 106.8 | C1B—C10B—C9B | 108.0 (2) |
C11A—C9A—H9A | 106.8 | C9B—C11B—C12B | 114.0 (3) |
C10A—C9A—H9A | 106.8 | C9B—C11B—H11C | 108.8 |
C5A—C10A—C19A | 109.1 (2) | C12B—C11B—H11C | 108.8 |
C5A—C10A—C1A | 108.7 (2) | C9B—C11B—H11D | 108.8 |
C19A—C10A—C1A | 108.9 (3) | C12B—C11B—H11D | 108.8 |
C5A—C10A—C9A | 109.6 (2) | H11C—C11B—H11D | 107.6 |
C19A—C10A—C9A | 111.5 (2) | C13B—C12B—C11B | 111.1 (2) |
C1A—C10A—C9A | 108.9 (2) | C13B—C12B—H12C | 109.4 |
C12A—C11A—C9A | 114.0 (2) | C11B—C12B—H12C | 109.4 |
C12A—C11A—H11A | 108.7 | C13B—C12B—H12D | 109.4 |
C9A—C11A—H11A | 108.7 | C11B—C12B—H12D | 109.4 |
C12A—C11A—H11B | 108.7 | H12C—C12B—H12D | 108.0 |
C9A—C11A—H11B | 108.7 | C12B—C13B—C18B | 110.3 (3) |
H11A—C11A—H11B | 107.6 | C12B—C13B—C14B | 107.4 (2) |
C13A—C12A—C11A | 111.8 (2) | C18B—C13B—C14B | 112.8 (2) |
C13A—C12A—H12A | 109.3 | C12B—C13B—C17B | 116.9 (2) |
C11A—C12A—H12A | 109.3 | C18B—C13B—C17B | 110.2 (2) |
C13A—C12A—H12B | 109.3 | C14B—C13B—C17B | 98.9 (2) |
C11A—C12A—H12B | 109.3 | C8B—C14B—C15B | 118.1 (2) |
H12A—C12A—H12B | 107.9 | C8B—C14B—C13B | 115.6 (2) |
C12A—C13A—C14A | 106.1 (2) | C15B—C14B—C13B | 104.7 (2) |
C12A—C13A—C18A | 110.8 (2) | C8B—C14B—H14B | 105.8 |
C14A—C13A—C18A | 112.7 (2) | C15B—C14B—H14B | 105.8 |
C12A—C13A—C17A | 116.9 (2) | C13B—C14B—H14B | 105.8 |
C14A—C13A—C17A | 99.9 (2) | C14B—C15B—C16B | 103.7 (2) |
C18A—C13A—C17A | 109.9 (2) | C14B—C15B—H15C | 111.0 |
C8A—C14A—C15A | 117.6 (2) | C16B—C15B—H15C | 111.0 |
C8A—C14A—C13A | 114.5 (2) | C14B—C15B—H15D | 111.0 |
C15A—C14A—C13A | 104.9 (2) | C16B—C15B—H15D | 111.0 |
C8A—C14A—H14A | 106.4 | H15C—C15B—H15D | 109.0 |
C15A—C14A—H14A | 106.4 | C15B—C16B—C17B | 106.7 (2) |
C13A—C14A—H14A | 106.4 | C15B—C16B—H16C | 110.4 |
C14A—C15A—C16A | 103.1 (2) | C17B—C16B—H16C | 110.4 |
C14A—C15A—H15A | 111.2 | C15B—C16B—H16D | 110.4 |
C16A—C15A—H15A | 111.2 | C17B—C16B—H16D | 110.4 |
C14A—C15A—H15B | 111.2 | H16C—C16B—H16D | 108.6 |
C16A—C15A—H15B | 111.2 | C20Y—C17B—C16B | 101.0 (4) |
H15A—C15A—H15B | 109.1 | C20Y—C17B—C13B | 120.0 (5) |
C15A—C16A—C17A | 108.1 (2) | C16B—C17B—C13B | 103.1 (2) |
C15A—C16A—H16A | 110.1 | C16B—C17B—C20B | 122.8 (3) |
C17A—C16A—H16A | 110.1 | C13B—C17B—C20B | 117.5 (3) |
C15A—C16A—H16B | 110.1 | C20Y—C17B—H17B | 122.3 |
C17A—C16A—H16B | 110.1 | C16B—C17B—H17B | 103.7 |
H16A—C16A—H16B | 108.4 | C13B—C17B—H17B | 103.7 |
C20A—C17A—C16A | 111.6 (2) | C20B—C17B—H17B | 103.7 |
C20A—C17A—C13A | 119.8 (3) | C13B—C18B—H18D | 109.5 |
C16A—C17A—C13A | 103.1 (2) | C13B—C18B—H18E | 109.5 |
C20A—C17A—H17A | 107.2 | H18D—C18B—H18E | 109.5 |
C16A—C17A—H17A | 107.2 | C13B—C18B—H18F | 109.5 |
C13A—C17A—H17A | 107.2 | H18D—C18B—H18F | 109.5 |
C13A—C18A—H18A | 109.5 | H18E—C18B—H18F | 109.5 |
C13A—C18A—H18B | 109.5 | C10B—C19B—H19D | 109.5 |
H18A—C18A—H18B | 109.5 | C10B—C19B—H19E | 109.5 |
C13A—C18A—H18C | 109.5 | H19D—C19B—H19E | 109.5 |
H18A—C18A—H18C | 109.5 | C10B—C19B—H19F | 109.5 |
H18B—C18A—H18C | 109.5 | H19D—C19B—H19F | 109.5 |
C10A—C19A—H19A | 109.5 | H19E—C19B—H19F | 109.5 |
C10A—C19A—H19B | 109.5 | C22B—C20B—C21B | 109.2 (6) |
H19A—C19A—H19B | 109.5 | C22B—C20B—C17B | 109.6 (6) |
C10A—C19A—H19C | 109.5 | C21B—C20B—C17B | 113.0 (4) |
H19A—C19A—H19C | 109.5 | C22B—C20B—H20B | 108.3 |
H19B—C19A—H19C | 109.5 | C21B—C20B—H20B | 108.3 |
C21A—C20A—C17A | 113.2 (3) | C17B—C20B—H20B | 108.3 |
C21A—C20A—C22A | 109.5 (3) | C20B—C22B—C23B | 116.3 (9) |
C17A—C20A—C22A | 109.2 (3) | C20B—C22B—H22C | 108.2 |
C21A—C20A—H20A | 108.3 | C23B—C22B—H22C | 108.2 |
C17A—C20A—H20A | 108.3 | C20B—C22B—H22D | 108.2 |
C22A—C20A—H20A | 108.3 | C23B—C22B—H22D | 108.2 |
C20A—C21A—H21A | 109.5 | H22C—C22B—H22D | 107.4 |
C20A—C21A—H21B | 109.5 | C24B—C23B—C22B | 113.1 (8) |
H21A—C21A—H21B | 109.5 | C24B—C23B—H23C | 109.0 |
C20A—C21A—H21C | 109.5 | C22B—C23B—H23C | 109.0 |
H21A—C21A—H21C | 109.5 | C24B—C23B—H23D | 109.0 |
H21B—C21A—H21C | 109.5 | C22B—C23B—H23D | 109.0 |
C23A—C22A—C20A | 116.4 (3) | H23C—C23B—H23D | 107.8 |
C23A—C22A—H22A | 108.2 | C23B—C24B—C25B | 114.9 (9) |
C20A—C22A—H22A | 108.2 | C23B—C24B—H24C | 108.5 |
C23A—C22A—H22B | 108.2 | C25B—C24B—H24C | 108.5 |
C20A—C22A—H22B | 108.2 | C23B—C24B—H24D | 108.5 |
H22A—C22A—H22B | 107.4 | C25B—C24B—H24D | 108.5 |
C24A—C23A—C22A | 113.2 (4) | H24C—C24B—H24D | 107.5 |
C24A—C23A—H23A | 108.9 | C26B—C25B—C27B | 110.5 (7) |
C22A—C23A—H23A | 108.9 | C26B—C25B—C24B | 111.2 (9) |
C24A—C23A—H23B | 108.9 | C27B—C25B—C24B | 111.2 (8) |
C22A—C23A—H23B | 108.9 | C26B—C25B—H25B | 107.9 |
H23A—C23A—H23B | 107.8 | C27B—C25B—H25B | 107.9 |
C25A—C24A—C23A | 118.0 (4) | C24B—C25B—H25B | 107.9 |
C25A—C24A—H24A | 107.8 | C21Y—C20Y—C22Y | 109.2 (11) |
C23A—C24A—H24A | 107.8 | C21Y—C20Y—C17B | 105.4 (7) |
C25A—C24A—H24B | 107.8 | C22Y—C20Y—C17B | 111.6 (9) |
C23A—C24A—H24B | 107.8 | C21Y—C20Y—H20C | 110.2 |
H24A—C24A—H24B | 107.2 | C22Y—C20Y—H20C | 110.2 |
C27A—C25A—C24A | 108.4 (7) | C17B—C20Y—H20C | 110.2 |
C27A—C25A—C26A | 106.8 (5) | C20Y—C21Y—H21G | 109.5 |
C24A—C25A—C26A | 111.4 (6) | C20Y—C21Y—H21H | 109.5 |
C27A—C25A—H25A | 110.1 | H21G—C21Y—H21H | 109.5 |
C24A—C25A—H25A | 110.1 | C20Y—C21Y—H21I | 109.5 |
C26A—C25A—H25A | 110.1 | H21G—C21Y—H21I | 109.5 |
C25A—C26A—H26A | 109.5 | H21H—C21Y—H21I | 109.5 |
C25A—C26A—H26B | 109.5 | C23Y—C22Y—C20Y | 113.1 (13) |
H26A—C26A—H26B | 109.5 | C23Y—C22Y—H22E | 109.0 |
C25A—C26A—H26C | 109.5 | C20Y—C22Y—H22E | 109.0 |
H26A—C26A—H26C | 109.5 | C23Y—C22Y—H22F | 109.0 |
H26B—C26A—H26C | 109.5 | C20Y—C22Y—H22F | 109.0 |
C25A—C27A—H27A | 109.5 | H22E—C22Y—H22F | 107.8 |
C25A—C27A—H27B | 109.5 | C24Y—C23Y—C22Y | 112.6 (11) |
H27A—C27A—H27B | 109.5 | C24Y—C23Y—H23E | 109.1 |
C25A—C27A—H27C | 109.5 | C22Y—C23Y—H23E | 109.1 |
H27A—C27A—H27C | 109.5 | C24Y—C23Y—H23F | 109.1 |
H27B—C27A—H27C | 109.5 | C22Y—C23Y—H23F | 109.1 |
C28A—O3A—C3A | 122.4 (4) | H23E—C23Y—H23F | 107.8 |
C28X—O3A—C3A | 105.2 (6) | C23Y—C24Y—C25Y | 113.5 (15) |
O28A—C28A—O3A | 120.6 (6) | C23Y—C24Y—H24E | 108.9 |
O28A—C28A—O1A | 130.4 (7) | C25Y—C24Y—H24E | 108.9 |
O3A—C28A—O1A | 109.0 (6) | C23Y—C24Y—H24F | 108.9 |
C30A—C29A—O1A | 112.8 (8) | C25Y—C24Y—H24F | 108.9 |
C30A—C29A—H29A | 109.0 | H24E—C24Y—H24F | 107.7 |
O1A—C29A—H29A | 109.0 | C26Y—C25Y—C27Y | 110.6 (14) |
C30A—C29A—H29B | 109.0 | C26Y—C25Y—C24Y | 113.4 (14) |
O1A—C29A—H29B | 109.0 | C27Y—C25Y—C24Y | 111.6 (17) |
H29A—C29A—H29B | 107.8 | C26Y—C25Y—H25C | 107.0 |
C29A—C30A—C31A | 112.0 (13) | C27Y—C25Y—H25C | 107.0 |
C29A—C30A—C32A | 112.6 (11) | C24Y—C25Y—H25C | 107.0 |
C31A—C30A—C32A | 112.4 (13) | C25Y—C26Y—H26G | 109.5 |
C29A—C30A—H30A | 106.4 | C25Y—C26Y—H26H | 109.5 |
C31A—C30A—H30A | 106.4 | H26G—C26Y—H26H | 109.5 |
C32A—C30A—H30A | 106.4 | C25Y—C26Y—H26I | 109.5 |
C28A—O1A—C29A | 112.6 (6) | H26G—C26Y—H26I | 109.5 |
O28X—C28X—O1X | 124.0 (11) | H26H—C26Y—H26I | 109.5 |
O28X—C28X—O3A | 132.4 (10) | C25Y—C27Y—H27G | 109.5 |
O1X—C28X—O3A | 103.5 (10) | C25Y—C27Y—H27H | 109.5 |
C30X—C29X—O1X | 103.6 (12) | H27G—C27Y—H27H | 109.5 |
C30X—C29X—H29C | 111.0 | C25Y—C27Y—H27I | 109.5 |
O1X—C29X—H29C | 111.0 | H27G—C27Y—H27I | 109.5 |
C30X—C29X—H29D | 111.0 | H27H—C27Y—H27I | 109.5 |
O1X—C29X—H29D | 111.0 | O28B—C28B—O1B | 128.2 (6) |
H29C—C29X—H29D | 109.0 | O28B—C28B—O3B | 127.3 (4) |
C29X—C30X—C32X | 108.8 (13) | O1B—C28B—O3B | 104.4 (6) |
C29X—C30X—C31X | 106.0 (16) | O1B—C29B—C30B | 106.8 (7) |
C32X—C30X—C31X | 104.6 (16) | O1B—C29B—H29E | 110.4 |
C29X—C30X—H30B | 112.3 | C30B—C29B—H29E | 110.4 |
C32X—C30X—H30B | 112.3 | O1B—C29B—H29F | 110.4 |
C31X—C30X—H30B | 112.3 | C30B—C29B—H29F | 110.4 |
C30X—C31X—H31D | 109.5 | H29E—C29B—H29F | 108.6 |
C30X—C31X—H31E | 109.5 | C32B—C30B—C29B | 113.3 (6) |
H31D—C31X—H31E | 109.5 | C32B—C30B—C31B | 114.1 (6) |
C30X—C31X—H31F | 109.5 | C29B—C30B—C31B | 104.7 (8) |
H31D—C31X—H31F | 109.5 | C32B—C30B—H30C | 108.2 |
H31E—C31X—H31F | 109.5 | C29B—C30B—H30C | 108.2 |
C30X—C32X—H32D | 109.5 | C31B—C30B—H30C | 108.2 |
C30X—C32X—H32E | 109.5 | C30B—C31B—H31G | 109.5 |
H32D—C32X—H32E | 109.5 | C30B—C31B—H31H | 109.5 |
C30X—C32X—H32F | 109.5 | H31G—C31B—H31H | 109.5 |
H32D—C32X—H32F | 109.5 | C30B—C31B—H31I | 109.5 |
H32E—C32X—H32F | 109.5 | H31G—C31B—H31I | 109.5 |
C28X—O1X—C29X | 111.3 (11) | H31H—C31B—H31I | 109.5 |
C2B—C1B—C10B | 113.9 (2) | C30B—C32B—H32G | 109.5 |
C2B—C1B—H1C | 108.8 | C30B—C32B—H32H | 109.5 |
C10B—C1B—H1C | 108.8 | H32G—C32B—H32H | 109.5 |
C2B—C1B—H1D | 108.8 | C30B—C32B—H32I | 109.5 |
C10B—C1B—H1D | 108.8 | H32G—C32B—H32I | 109.5 |
H1C—C1B—H1D | 107.7 | H32H—C32B—H32I | 109.5 |
C3B—C2B—C1B | 108.7 (3) | C28B—O1B—C29B | 113.9 (5) |
C3B—C2B—H2C | 109.9 | C28B—O3B—C3B | 116.1 (4) |
| | | |
C10A—C1A—C2A—C3A | −58.6 (4) | C2B—C3B—C4B—C5B | −57.2 (4) |
C1A—C2A—C3A—O3A | 176.1 (3) | O3B—C3B—C4B—C5B | −176.4 (4) |
C1A—C2A—C3A—C4A | 58.8 (4) | C3B—C4B—C5B—C6B | −132.9 (4) |
O3A—C3A—C4A—C5A | −174.2 (3) | C3B—C4B—C5B—C10B | 47.9 (4) |
C2A—C3A—C4A—C5A | −53.9 (4) | C4B—C5B—C6B—C7B | −178.5 (3) |
C3A—C4A—C5A—C6A | −130.7 (3) | C10B—C5B—C6B—C7B | 0.7 (5) |
C3A—C4A—C5A—C10A | 49.4 (4) | C5B—C6B—C7B—C8B | 9.8 (5) |
C4A—C5A—C6A—C7A | −177.1 (3) | C6B—C7B—C8B—C14B | −159.9 (2) |
C10A—C5A—C6A—C7A | 2.7 (5) | C6B—C7B—C8B—C9B | −39.6 (3) |
C5A—C6A—C7A—C8A | 12.5 (4) | C7B—C8B—C9B—C11B | −169.7 (2) |
C6A—C7A—C8A—C14A | −165.3 (2) | C14B—C8B—C9B—C11B | −49.0 (3) |
C6A—C7A—C8A—C9A | −44.0 (3) | C7B—C8B—C9B—C10B | 61.8 (3) |
C14A—C8A—C9A—C11A | −48.6 (3) | C14B—C8B—C9B—C10B | −177.5 (3) |
C7A—C8A—C9A—C11A | −170.0 (2) | C6B—C5B—C10B—C19B | −102.4 (3) |
C14A—C8A—C9A—C10A | −176.0 (2) | C4B—C5B—C10B—C19B | 76.9 (3) |
C7A—C8A—C9A—C10A | 62.6 (3) | C6B—C5B—C10B—C1B | 137.3 (3) |
C6A—C5A—C10A—C19A | −108.0 (3) | C4B—C5B—C10B—C1B | −43.4 (3) |
C4A—C5A—C10A—C19A | 71.9 (3) | C6B—C5B—C10B—C9B | 19.2 (4) |
C6A—C5A—C10A—C1A | 133.4 (3) | C4B—C5B—C10B—C9B | −161.5 (2) |
C4A—C5A—C10A—C1A | −46.8 (3) | C2B—C1B—C10B—C19B | −72.4 (5) |
C6A—C5A—C10A—C9A | 14.4 (4) | C2B—C1B—C10B—C5B | 47.3 (5) |
C4A—C5A—C10A—C9A | −165.7 (2) | C2B—C1B—C10B—C9B | 165.8 (4) |
C2A—C1A—C10A—C5A | 50.8 (4) | C8B—C9B—C10B—C19B | 69.7 (3) |
C2A—C1A—C10A—C19A | −68.0 (3) | C11B—C9B—C10B—C19B | −58.3 (3) |
C2A—C1A—C10A—C9A | 170.2 (3) | C8B—C9B—C10B—C5B | −50.2 (3) |
C8A—C9A—C10A—C5A | −46.4 (3) | C11B—C9B—C10B—C5B | −178.2 (2) |
C11A—C9A—C10A—C5A | −173.3 (2) | C8B—C9B—C10B—C1B | −169.7 (3) |
C8A—C9A—C10A—C19A | 74.5 (3) | C11B—C9B—C10B—C1B | 62.3 (4) |
C11A—C9A—C10A—C19A | −52.3 (3) | C8B—C9B—C11B—C12B | 50.8 (4) |
C8A—C9A—C10A—C1A | −165.2 (3) | C10B—C9B—C11B—C12B | 178.7 (3) |
C11A—C9A—C10A—C1A | 67.9 (3) | C9B—C11B—C12B—C13B | −54.7 (4) |
C8A—C9A—C11A—C12A | 48.2 (3) | C11B—C12B—C13B—C18B | −67.6 (3) |
C10A—C9A—C11A—C12A | 174.7 (2) | C11B—C12B—C13B—C14B | 55.6 (3) |
C9A—C11A—C12A—C13A | −53.8 (4) | C11B—C12B—C13B—C17B | 165.5 (3) |
C11A—C12A—C13A—C14A | 57.2 (3) | C7B—C8B—C14B—C15B | −58.9 (3) |
C11A—C12A—C13A—C18A | −65.4 (3) | C9B—C8B—C14B—C15B | −179.2 (3) |
C11A—C12A—C13A—C17A | 167.5 (3) | C7B—C8B—C14B—C13B | 176.1 (2) |
C7A—C8A—C14A—C15A | −57.1 (3) | C9B—C8B—C14B—C13B | 55.8 (3) |
C9A—C8A—C14A—C15A | −178.1 (3) | C12B—C13B—C14B—C8B | −59.1 (3) |
C7A—C8A—C14A—C13A | 179.1 (2) | C18B—C13B—C14B—C8B | 62.7 (3) |
C9A—C8A—C14A—C13A | 58.1 (3) | C17B—C13B—C14B—C8B | 179.1 (2) |
C12A—C13A—C14A—C8A | −61.6 (3) | C12B—C13B—C14B—C15B | 169.2 (2) |
C18A—C13A—C14A—C8A | 59.9 (3) | C18B—C13B—C14B—C15B | −69.0 (3) |
C17A—C13A—C14A—C8A | 176.5 (2) | C17B—C13B—C14B—C15B | 47.3 (3) |
C12A—C13A—C14A—C15A | 168.0 (2) | C8B—C14B—C15B—C16B | −163.6 (3) |
C18A—C13A—C14A—C15A | −70.5 (3) | C13B—C14B—C15B—C16B | −33.3 (3) |
C17A—C13A—C14A—C15A | 46.1 (3) | C14B—C15B—C16B—C17B | 5.5 (4) |
C8A—C14A—C15A—C16A | −162.8 (3) | C15B—C16B—C17B—C20Y | 148.2 (5) |
C13A—C14A—C15A—C16A | −34.3 (3) | C15B—C16B—C17B—C13B | 23.5 (3) |
C14A—C15A—C16A—C17A | 8.7 (4) | C15B—C16B—C17B—C20B | 159.0 (4) |
C15A—C16A—C17A—C20A | 149.1 (3) | C12B—C13B—C17B—C20Y | 91.6 (6) |
C15A—C16A—C17A—C13A | 19.3 (3) | C18B—C13B—C17B—C20Y | −35.3 (6) |
C12A—C13A—C17A—C20A | 82.5 (3) | C14B—C13B—C17B—C20Y | −153.7 (5) |
C14A—C13A—C17A—C20A | −163.7 (3) | C12B—C13B—C17B—C16B | −157.3 (3) |
C18A—C13A—C17A—C20A | −45.1 (3) | C18B—C13B—C17B—C16B | 75.7 (3) |
C12A—C13A—C17A—C16A | −152.9 (3) | C14B—C13B—C17B—C16B | −42.6 (3) |
C14A—C13A—C17A—C16A | −39.1 (3) | C12B—C13B—C17B—C20B | 64.3 (4) |
C18A—C13A—C17A—C16A | 79.6 (3) | C18B—C13B—C17B—C20B | −62.6 (4) |
C16A—C17A—C20A—C21A | −175.8 (3) | C14B—C13B—C17B—C20B | 179.1 (3) |
C13A—C17A—C20A—C21A | −55.3 (4) | C20Y—C17B—C20B—C22B | 57.5 (15) |
C16A—C17A—C20A—C22A | 61.9 (3) | C16B—C17B—C20B—C22B | 30.6 (8) |
C13A—C17A—C20A—C22A | −177.6 (3) | C13B—C17B—C20B—C22B | 160.2 (7) |
C21A—C20A—C22A—C23A | 69.6 (4) | C20Y—C17B—C20B—C21B | 179.5 (17) |
C17A—C20A—C22A—C23A | −165.9 (3) | C16B—C17B—C20B—C21B | 152.5 (5) |
C20A—C22A—C23A—C24A | 179.2 (3) | C13B—C17B—C20B—C21B | −77.8 (6) |
C22A—C23A—C24A—C25A | 176.3 (5) | C21B—C20B—C22B—C23B | 54.3 (12) |
C23A—C24A—C25A—C27A | 69.8 (7) | C17B—C20B—C22B—C23B | 178.5 (8) |
C23A—C24A—C25A—C26A | −173.0 (5) | C20B—C22B—C23B—C24B | 168.9 (10) |
C2A—C3A—O3A—C28A | 72.4 (7) | C22B—C23B—C24B—C25B | −178.6 (10) |
C4A—C3A—O3A—C28A | −167.0 (7) | C23B—C24B—C25B—C26B | 170.1 (9) |
C2A—C3A—O3A—C28X | 105.5 (12) | C23B—C24B—C25B—C27B | −66.4 (12) |
C4A—C3A—O3A—C28X | −133.9 (12) | C16B—C17B—C20Y—C21Y | −172.6 (7) |
C28X—O3A—C28A—O28A | −65.6 (18) | C13B—C17B—C20Y—C21Y | −60.4 (9) |
C3A—O3A—C28A—O28A | 2.5 (13) | C20B—C17B—C20Y—C21Y | 30.2 (11) |
C28X—O3A—C28A—O1A | 114 (2) | C16B—C17B—C20Y—C22Y | 68.9 (11) |
C3A—O3A—C28A—O1A | −178.4 (6) | C13B—C17B—C20Y—C22Y | −178.8 (9) |
O1A—C29A—C30A—C31A | 176.9 (11) | C20B—C17B—C20Y—C22Y | −88.2 (18) |
O1A—C29A—C30A—C32A | −55.3 (14) | C21Y—C20Y—C22Y—C23Y | 70.0 (16) |
O28A—C28A—O1A—C29A | 1.0 (16) | C17B—C20Y—C22Y—C23Y | −173.8 (11) |
O3A—C28A—O1A—C29A | −178.1 (8) | C20Y—C22Y—C23Y—C24Y | −173.3 (16) |
C30A—C29A—O1A—C28A | 103.8 (11) | C22Y—C23Y—C24Y—C25Y | 173.3 (18) |
C28A—O3A—C28X—O28X | 128 (5) | C23Y—C24Y—C25Y—C26Y | 167.1 (19) |
C3A—O3A—C28X—O28X | 2 (4) | C23Y—C24Y—C25Y—C27Y | −67 (2) |
C28A—O3A—C28X—O1X | −47.4 (10) | O1B—C29B—C30B—C32B | −56.1 (10) |
C3A—O3A—C28X—O1X | −173.2 (13) | O1B—C29B—C30B—C31B | 178.9 (4) |
O1X—C29X—C30X—C32X | 70.6 (19) | O28B—C28B—O1B—C29B | −0.5 (7) |
O1X—C29X—C30X—C31X | −177.4 (18) | O3B—C28B—O1B—C29B | 175.9 (4) |
O28X—C28X—O1X—C29X | 1 (3) | C30B—C29B—O1B—C28B | −158.8 (4) |
O3A—C28X—O1X—C29X | 177.2 (16) | O28B—C28B—O3B—C3B | 4.6 (7) |
C30X—C29X—O1X—C28X | 174.0 (17) | O1B—C28B—O3B—C3B | −171.9 (3) |
C10B—C1B—C2B—C3B | −57.4 (5) | C2B—C3B—O3B—C28B | 137.3 (4) |
C1B—C2B—C3B—O3B | −178.1 (3) | C4B—C3B—O3B—C28B | −100.5 (4) |
C1B—C2B—C3B—C4B | 61.8 (4) | | |
Comparison of selected torsion angles (°) top | Molecule A | Molecule B |
C2—C3—O3—C28 | 72.4 (7)a | 137.3 (4) |
| 105.5 (12)b | |
C3—O3—C28—O1 | -178.4 (6) | -171.9 (3) |
| -173.3 (13) | |
C3—O3—C28—O28 | 2.5 (13) | 4.6 (7) |
| 2(4) | |
O3—C28—O1—C29 | -178.1 (8) | 175.9 (4) |
| 177.2 (16) | |
C28—O1—C29—C30 | 103.8 (11) | -158.8 (4) |
| 174.0 (17) | |
O1—C29—C30—C31 | 176.9 (11) | 178.9 (4) |
| -177.4 (18) | |
O1—C29—C30—C32 | -55.3 (14) | -56.1 (10) |
| 70.6 (19) | |
| | |
C13—C17—C20—C21 | -55.3 (4) | -77.8 (6)c |
| | -60.7 (9)d |
C13—C17—C20—C22 | -177.6 (3) | 160.2 (7) |
| | -178.8 (9) |
C17—C20—C22—C23 | -165.9 (3) | 179.5 (8) |
| | -173.8 (11) |
C20—C22—C23—C24 | 179.2 (3) | 168.9 (10) |
| | -173.3 (16) |
C22—C23—C24—C25 | 176.3 (5) | -178.6 (10) |
| | 173.3 (18) |
C23—C24—C25—C26 | -173.0 (5) | 170.1 (9) |
| | 167.1 (19) |
C23—C24—C25—C27 | 69.8 (7) | -66.4 (12) |
| | -67 (2) |
Occupancy factors: (a) 0.600 (8), (b) 0.400 (8), (c) 0.621 (8), (d) 0.379 (7). |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.