Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802000715/tk6050sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802000715/tk6050Isup2.hkl |
CCDC reference: 180800
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.004 Å
- R factor = 0.052
- wR factor = 0.174
- Data-to-parameter ratio = 14.0
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry General Notes
HYDTR_01 Extra text has been found in the _refine_ls_hydrogen_treatment field. Explanatory text should be in the _publ_section_refinement field. Hydrogen treatment given as noref' Hydrogen treatment identified as noref
Data collection: MSC/AFC7 Diffractometer Control Software (Molecular Structure Corporation, 1999); cell refinement: MSC/AFC7 Diffractometer Control Software; data reduction: TEXSAN for Windows (Molecular Structure Corporation, 1997-2001); program(s) used to solve structure: TEXSAN for Windows; program(s) used to refine structure: TEXSAN for Windows and SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: TEXSAN for Windows and PLATON (Spek, 2001).
C25H24O2 | F(000) = 760 |
Mr = 356.44 | Dx = 1.212 Mg m−3 |
Monoclinic, P21/a | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2yab | Cell parameters from 25 reflections |
a = 14.766 (5) Å | θ = 17.1–19.7° |
b = 11.214 (4) Å | µ = 0.08 mm−1 |
c = 12.089 (4) Å | T = 295 K |
β = 102.51 (3)° | Prismatic, colorless |
V = 1954.2 (12) Å3 | 0.50 × 0.40 × 0.25 mm |
Z = 4 |
Rigaku AFC-7R diffractometer | Rint = 0.029 |
Radiation source: Rigaku rotating anode | θmax = 25.0°, θmin = 2.5° |
Graphite monochromator | h = −17→8 |
ω/2θ scans | k = 0→13 |
3985 measured reflections | l = −14→14 |
3440 independent reflections | 3 standard reflections every 150 reflections |
2037 reflections with I > 2σ(I) | intensity decay: 0.2% |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: constr |
R[F2 > 2σ(F2)] = 0.052 | Noref' |
wR(F2) = 0.174 | w = 1/[σ2(Fo2) + (0.0825P)2 + 0.4084P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.001 |
3440 reflections | Δρmax = 0.50 e Å−3 |
245 parameters | Δρmin = −0.31 e Å−3 |
0 restraints | Extinction correction: SHELXL97, FC*=KFC[1+0.001XFC2Λ3/SIN(2Θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0071 (18) |
Experimental. The scan width was (1.73 + 0.30tanθ)° with an ω scan speed of 32° per minute (up to 5 scans to achieve I/σ(I) > 10). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ? |
Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All e.s.d.'s are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles |
Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating -R-factor-obs 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 | ||
O21 | 1.02963 (13) | 0.02484 (16) | 0.33744 (17) | 0.0706 (7) | |
O61 | 1.02475 (16) | 0.67149 (17) | 0.12726 (19) | 0.0835 (9) | |
C1 | 0.97965 (15) | 0.2276 (2) | 0.33735 (19) | 0.0476 (8) | |
C2 | 1.04057 (17) | 0.1263 (2) | 0.3088 (2) | 0.0558 (9) | |
C3 | 1.1189 (2) | 0.1596 (3) | 0.2532 (3) | 0.0882 (12) | |
C4 | 1.0929 (2) | 0.2491 (3) | 0.1641 (3) | 0.0776 (12) | |
C5 | 1.05616 (19) | 0.4676 (2) | 0.1525 (2) | 0.0632 (10) | |
C6 | 1.01173 (18) | 0.5673 (2) | 0.1807 (2) | 0.0578 (9) | |
C7 | 0.95745 (18) | 0.5574 (2) | 0.2599 (2) | 0.0592 (9) | |
C8 | 0.95043 (18) | 0.4485 (2) | 0.3091 (2) | 0.0580 (9) | |
C9 | 0.99486 (15) | 0.3464 (2) | 0.28285 (18) | 0.0468 (8) | |
C10 | 1.04867 (16) | 0.3570 (2) | 0.20146 (19) | 0.0516 (8) | |
C11 | 0.87638 (17) | 0.1894 (2) | 0.2973 (2) | 0.0555 (9) | |
C12 | 1.00303 (18) | 0.2360 (2) | 0.4694 (2) | 0.0563 (9) | |
C61 | 0.9764 (2) | 0.7743 (3) | 0.1501 (3) | 0.0835 (11) | |
C111 | 0.84703 (16) | 0.1662 (2) | 0.1711 (2) | 0.0538 (8) | |
C112 | 0.82696 (17) | 0.2587 (2) | 0.0928 (2) | 0.0603 (9) | |
C113 | 0.8034 (2) | 0.2352 (3) | −0.0217 (3) | 0.0710 (11) | |
C114 | 0.7987 (2) | 0.1208 (3) | −0.0610 (3) | 0.0809 (11) | |
C115 | 0.8175 (2) | 0.0281 (3) | 0.0148 (3) | 0.0867 (12) | |
C116 | 0.8418 (2) | 0.0508 (2) | 0.1302 (3) | 0.0719 (11) | |
C121 | 1.10479 (18) | 0.2512 (2) | 0.5225 (2) | 0.0552 (8) | |
C122 | 1.1526 (2) | 0.3565 (3) | 0.5135 (2) | 0.0684 (10) | |
C123 | 1.2467 (2) | 0.3659 (3) | 0.5627 (3) | 0.0875 (13) | |
C124 | 1.2930 (2) | 0.2718 (5) | 0.6206 (3) | 0.1017 (16) | |
C125 | 1.2468 (3) | 0.1683 (4) | 0.6312 (3) | 0.0998 (14) | |
C126 | 1.1534 (2) | 0.1572 (3) | 0.5824 (2) | 0.0744 (11) | |
H3A | 1.16860 | 0.19000 | 0.30910 | 0.1050* | |
H3B | 1.13850 | 0.08980 | 0.22030 | 0.1050* | |
H4A | 1.05040 | 0.21410 | 0.10240 | 0.0930* | |
H4B | 1.14720 | 0.27310 | 0.14000 | 0.0930* | |
H5 | 1.09290 | 0.47470 | 0.09740 | 0.0760* | |
H7 | 0.92550 | 0.62490 | 0.27970 | 0.0720* | |
H8 | 0.91320 | 0.44280 | 0.36400 | 0.0700* | |
H11A | 0.86730 | 0.11860 | 0.33620 | 0.0670* | |
H11B | 0.83870 | 0.25130 | 0.31640 | 0.0670* | |
H12A | 0.98220 | 0.16450 | 0.49820 | 0.0680* | |
H12B | 0.97050 | 0.30190 | 0.49060 | 0.0680* | |
H61A | 0.91150 | 0.76150 | 0.12520 | 0.1000* | |
H61B | 0.99040 | 0.78920 | 0.22940 | 0.1000* | |
H61C | 0.99450 | 0.84050 | 0.11140 | 0.1000* | |
H112 | 0.82920 | 0.33910 | 0.11860 | 0.0720* | |
H113 | 0.79000 | 0.29930 | −0.07410 | 0.0850* | |
H114 | 0.78300 | 0.10550 | −0.14030 | 0.0970* | |
H115 | 0.81330 | −0.05150 | −0.01250 | 0.1050* | |
H116 | 0.85510 | −0.01420 | 0.18170 | 0.0860* | |
H122 | 1.12080 | 0.42300 | 0.47390 | 0.0810* | |
H123 | 1.27930 | 0.43830 | 0.55630 | 0.1060* | |
H124 | 1.35780 | 0.27860 | 0.65380 | 0.1210* | |
H125 | 1.27930 | 0.10310 | 0.67240 | 0.1190* | |
H126 | 1.12200 | 0.08450 | 0.59010 | 0.0880* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O21 | 0.0693 (12) | 0.0549 (12) | 0.0843 (14) | 0.0047 (9) | 0.0097 (10) | 0.0031 (10) |
O61 | 0.1051 (17) | 0.0609 (13) | 0.0925 (15) | −0.0066 (11) | 0.0387 (13) | 0.0123 (11) |
C1 | 0.0433 (13) | 0.0529 (14) | 0.0480 (13) | −0.0003 (11) | 0.0127 (10) | −0.0008 (10) |
C2 | 0.0523 (15) | 0.0583 (17) | 0.0539 (14) | 0.0031 (12) | 0.0050 (11) | −0.0031 (12) |
C3 | 0.089 (2) | 0.085 (2) | 0.103 (2) | 0.0280 (18) | 0.048 (2) | 0.0056 (19) |
C4 | 0.080 (2) | 0.078 (2) | 0.087 (2) | 0.0118 (16) | 0.0446 (18) | 0.0001 (17) |
C5 | 0.0629 (16) | 0.0694 (18) | 0.0639 (16) | −0.0087 (14) | 0.0281 (13) | 0.0011 (14) |
C6 | 0.0627 (16) | 0.0531 (14) | 0.0560 (15) | −0.0082 (13) | 0.0096 (12) | −0.0009 (12) |
C7 | 0.0669 (17) | 0.0549 (15) | 0.0565 (15) | 0.0060 (13) | 0.0146 (13) | −0.0043 (12) |
C8 | 0.0645 (16) | 0.0584 (16) | 0.0573 (15) | 0.0063 (13) | 0.0268 (13) | 0.0009 (12) |
C9 | 0.0428 (13) | 0.0541 (14) | 0.0437 (13) | −0.0015 (11) | 0.0098 (10) | −0.0019 (10) |
C10 | 0.0453 (14) | 0.0594 (15) | 0.0524 (14) | −0.0016 (11) | 0.0154 (11) | −0.0055 (12) |
C11 | 0.0466 (14) | 0.0591 (15) | 0.0615 (16) | −0.0007 (11) | 0.0134 (11) | 0.0074 (12) |
C12 | 0.0566 (15) | 0.0634 (16) | 0.0507 (14) | 0.0001 (12) | 0.0158 (12) | 0.0028 (12) |
C61 | 0.098 (2) | 0.0568 (17) | 0.089 (2) | −0.0027 (17) | 0.0055 (18) | 0.0076 (15) |
C111 | 0.0377 (13) | 0.0601 (15) | 0.0614 (15) | −0.0037 (11) | 0.0059 (11) | 0.0042 (12) |
C112 | 0.0459 (14) | 0.0650 (16) | 0.0676 (17) | 0.0011 (12) | 0.0073 (12) | 0.0057 (13) |
C113 | 0.0589 (17) | 0.083 (2) | 0.0677 (18) | 0.0017 (15) | 0.0061 (14) | 0.0150 (16) |
C114 | 0.078 (2) | 0.096 (2) | 0.0628 (18) | −0.0031 (18) | 0.0022 (15) | −0.0049 (18) |
C115 | 0.097 (2) | 0.076 (2) | 0.078 (2) | −0.0094 (18) | −0.0012 (18) | −0.0123 (17) |
C116 | 0.0733 (19) | 0.0605 (17) | 0.0742 (19) | −0.0086 (14) | −0.0008 (14) | 0.0040 (14) |
C121 | 0.0577 (15) | 0.0659 (16) | 0.0431 (13) | −0.0026 (13) | 0.0135 (11) | −0.0061 (12) |
C122 | 0.077 (2) | 0.0763 (19) | 0.0527 (15) | −0.0148 (15) | 0.0161 (14) | −0.0098 (14) |
C123 | 0.079 (2) | 0.125 (3) | 0.0596 (18) | −0.041 (2) | 0.0177 (17) | −0.0198 (19) |
C124 | 0.058 (2) | 0.174 (4) | 0.067 (2) | −0.009 (2) | −0.0002 (16) | −0.009 (2) |
C125 | 0.079 (2) | 0.130 (3) | 0.079 (2) | 0.012 (2) | −0.0081 (18) | 0.009 (2) |
C126 | 0.0711 (19) | 0.083 (2) | 0.0629 (17) | 0.0015 (16) | 0.0012 (15) | 0.0039 (15) |
O21—C2 | 1.210 (3) | C111—C116 | 1.382 (3) |
O61—C6 | 1.369 (3) | C11—H11B | 0.9489 |
O61—C61 | 1.414 (4) | C112—C113 | 1.378 (4) |
C1—C2 | 1.534 (3) | C12—H12B | 0.9465 |
C1—C9 | 1.524 (3) | C12—H12A | 0.9514 |
C1—C11 | 1.557 (3) | C113—C114 | 1.365 (5) |
C1—C12 | 1.561 (3) | C114—C115 | 1.374 (5) |
C2—C3 | 1.505 (4) | C115—C116 | 1.387 (5) |
C3—C4 | 1.461 (5) | C121—C126 | 1.388 (4) |
C4—C10 | 1.491 (4) | C121—C122 | 1.392 (4) |
C5—C6 | 1.376 (3) | C122—C123 | 1.392 (4) |
C5—C10 | 1.389 (3) | C123—C124 | 1.365 (6) |
C6—C7 | 1.380 (4) | C124—C125 | 1.366 (7) |
C7—C8 | 1.372 (3) | C125—C126 | 1.383 (5) |
C8—C9 | 1.390 (3) | C61—H61A | 0.9511 |
C9—C10 | 1.397 (3) | C61—H61B | 0.9507 |
C11—C111 | 1.515 (3) | C61—H61C | 0.9464 |
C12—C121 | 1.510 (4) | C112—H112 | 0.9523 |
C3—H3B | 0.9510 | C113—H113 | 0.9502 |
C3—H3A | 0.9469 | C114—H114 | 0.9518 |
C4—H4A | 0.9494 | C115—H115 | 0.9490 |
C4—H4B | 0.9494 | C116—H116 | 0.9511 |
C5—H5 | 0.9492 | C122—H122 | 0.9531 |
C7—H7 | 0.9496 | C123—H123 | 0.9555 |
C8—H8 | 0.9512 | C124—H124 | 0.9571 |
C11—H11A | 0.9470 | C125—H125 | 0.9536 |
C111—C112 | 1.392 (3) | C126—H126 | 0.9524 |
O21···C111 | 3.388 (3) | H3A···H11Bviii | 2.5795 |
O21···C116 | 3.323 (4) | H4A···C61i | 2.9946 |
O21···C121 | 3.407 (3) | H4A···H61Ci | 2.5985 |
O61···C113i | 3.250 (4) | H4B···H5 | 2.4166 |
O21···H11A | 2.6145 | H4B···C111viii | 2.9716 |
O21···H116 | 2.8768 | H4B···C112viii | 2.8556 |
O21···H126ii | 2.8519 | H5···H4B | 2.4166 |
O21···H12A | 2.7037 | H7···C61 | 2.5172 |
C2···C116 | 3.354 (4) | H7···H61A | 2.3897 |
C2···C126 | 3.384 (4) | H7···H61B | 2.2215 |
C3···C121 | 3.463 (4) | H7···C121vii | 2.8830 |
C8···C122 | 3.590 (4) | H7···C122vii | 2.9787 |
C8···C112 | 3.553 (4) | H8···C11 | 2.9716 |
C9···C112 | 3.150 (3) | H8···C12 | 2.8335 |
C9···C122 | 3.225 (4) | H8···H11B | 2.4246 |
C10···C112 | 3.434 (4) | H8···H12B | 2.2347 |
C7···H61B | 2.6846 | H8···C122vii | 2.9708 |
C7···H61A | 2.8057 | H11A···O21 | 2.6145 |
C8···H11B | 2.7718 | H11A···H12A | 2.3536 |
C8···H122 | 2.8650 | H11A···H116 | 2.3649 |
C8···H12B | 2.7061 | H11A···H126ii | 2.4383 |
C8···H112 | 2.8683 | H11B···C8 | 2.7718 |
C9···H112 | 2.7980 | H11B···H8 | 2.4246 |
C9···H122 | 2.7694 | H11B···H112 | 2.5616 |
C9···H3A | 3.0669 | H11B···H3Av | 2.5795 |
C11···H8 | 2.9716 | H12A···O21 | 2.7037 |
C111···O21 | 3.388 (3) | H12A···H11A | 2.3536 |
C12···H8 | 2.8335 | H12A···H126 | 2.3037 |
C112···C9 | 3.150 (3) | H12B···C8 | 2.7061 |
C112···C8 | 3.553 (4) | H12B···H8 | 2.2347 |
C112···C10 | 3.434 (4) | H61A···C7 | 2.8057 |
C113···O61i | 3.250 (4) | H61A···H7 | 2.3897 |
C116···C2 | 3.354 (4) | H61B···C7 | 2.6846 |
C116···O21 | 3.323 (4) | H61B···H7 | 2.2215 |
C121···C3 | 3.463 (4) | H61B···H124iii | 2.3793 |
C121···O21 | 3.407 (3) | H61C···H4Ai | 2.5985 |
C122···C9 | 3.225 (4) | H112···C8 | 2.8683 |
C122···C8 | 3.590 (4) | H112···C9 | 2.7980 |
C126···C2 | 3.384 (4) | H112···H11B | 2.5616 |
C61···H4Ai | 2.9946 | H112···H115vi | 2.5315 |
C61···H124iii | 3.0169 | H115···C112ix | 2.9818 |
C61···H7 | 2.5172 | H115···C113ix | 3.0283 |
C61···H116iv | 3.0456 | H115···H112ix | 2.5315 |
C111···H4Bv | 2.9716 | H116···O21 | 2.8768 |
C112···H115vi | 2.9818 | H116···C61x | 3.0456 |
C112···H4Bv | 2.8556 | H116···H11A | 2.3649 |
C113···H115vi | 3.0283 | H122···C8 | 2.8650 |
C121···H7vii | 2.8830 | H122···C9 | 2.7694 |
C121···H3A | 3.0112 | H124···C61xi | 3.0169 |
C122···H7vii | 2.9787 | H124···H61Bxi | 2.3793 |
C122···H8vii | 2.9708 | H126···H12A | 2.3037 |
H3A···C9 | 3.0669 | H126···O21ii | 2.8519 |
H3A···C121 | 3.0112 | H126···H11Aii | 2.4383 |
C6—O61—C61 | 118.4 (2) | C11—C111—C112 | 121.9 (2) |
C2—C1—C9 | 113.67 (19) | C1—C11—H11A | 108.11 |
C2—C1—C11 | 107.99 (19) | C1—C11—H11B | 108.03 |
C2—C1—C12 | 105.32 (19) | C1—C12—H12A | 107.81 |
C9—C1—C11 | 109.40 (18) | C1—C12—H12B | 108.13 |
C9—C1—C12 | 111.63 (18) | C121—C12—H12A | 108.08 |
C11—C1—C12 | 108.62 (19) | C111—C112—C113 | 120.7 (2) |
O21—C2—C1 | 120.7 (2) | C121—C12—H12B | 108.26 |
O21—C2—C3 | 121.6 (2) | H12A—C12—H12B | 109.61 |
C1—C2—C3 | 117.5 (2) | C112—C113—C114 | 120.8 (3) |
C2—C3—C4 | 113.3 (3) | C113—C114—C115 | 119.4 (3) |
C3—C4—C10 | 113.4 (3) | C114—C115—C116 | 120.2 (3) |
C6—C5—C10 | 122.3 (2) | C111—C116—C115 | 120.9 (3) |
O61—C6—C5 | 117.0 (2) | C122—C121—C126 | 118.1 (3) |
O61—C6—C7 | 123.9 (2) | C12—C121—C126 | 119.4 (2) |
C5—C6—C7 | 119.1 (2) | C12—C121—C122 | 122.5 (2) |
C6—C7—C8 | 118.8 (2) | C121—C122—C123 | 120.5 (3) |
C7—C8—C9 | 123.4 (2) | C122—C123—C124 | 120.2 (3) |
C1—C9—C8 | 120.0 (2) | C123—C124—C125 | 120.0 (3) |
C1—C9—C10 | 122.6 (2) | C124—C125—C126 | 120.6 (4) |
C8—C9—C10 | 117.3 (2) | C121—C126—C125 | 120.6 (3) |
C4—C10—C5 | 121.0 (2) | O61—C61—H61A | 109.38 |
C4—C10—C9 | 119.8 (2) | O61—C61—H61B | 109.35 |
C5—C10—C9 | 119.1 (2) | O61—C61—H61C | 109.53 |
C1—C11—C111 | 114.1 (2) | H61A—C61—H61B | 109.25 |
C1—C12—C121 | 114.9 (2) | H61A—C61—H61C | 109.57 |
C4—C3—H3A | 108.54 | H61B—C61—H61C | 109.73 |
C2—C3—H3A | 108.80 | C111—C112—H112 | 119.71 |
C2—C3—H3B | 108.39 | C113—C112—H112 | 119.57 |
C4—C3—H3B | 108.19 | C112—C113—H113 | 119.73 |
H3A—C3—H3B | 109.62 | C114—C113—H113 | 119.44 |
C3—C4—H4B | 108.44 | C113—C114—H114 | 120.20 |
C3—C4—H4A | 108.57 | C115—C114—H114 | 120.36 |
H4A—C4—H4B | 109.54 | C114—C115—H115 | 119.42 |
C10—C4—H4A | 108.37 | C116—C115—H115 | 120.38 |
C10—C4—H4B | 108.51 | C111—C116—H116 | 119.74 |
C6—C5—H5 | 118.77 | C115—C116—H116 | 119.32 |
C10—C5—H5 | 118.97 | C121—C122—H122 | 120.00 |
C8—C7—H7 | 120.79 | C123—C122—H122 | 119.54 |
C6—C7—H7 | 120.38 | C122—C123—H123 | 120.23 |
C9—C8—H8 | 118.46 | C124—C123—H123 | 119.55 |
C7—C8—H8 | 118.14 | C123—C124—H124 | 119.84 |
C11—C111—C116 | 120.2 (2) | C125—C124—H124 | 120.16 |
C112—C111—C116 | 117.9 (2) | C124—C125—H125 | 119.69 |
C111—C11—H11A | 108.40 | C126—C125—H125 | 119.75 |
C111—C11—H11B | 108.40 | C121—C126—H126 | 119.57 |
H11A—C11—H11B | 109.81 | C125—C126—H126 | 119.80 |
C61—O61—C6—C5 | 176.9 (3) | C8—C9—C10—C5 | 0.9 (3) |
C61—O61—C6—C7 | −3.2 (4) | C1—C11—C111—C116 | 100.2 (3) |
C9—C1—C2—O21 | −173.0 (2) | C1—C11—C111—C112 | −78.1 (3) |
C9—C1—C2—C3 | 12.1 (3) | C1—C12—C121—C122 | 70.8 (3) |
C11—C1—C2—O21 | −51.4 (3) | C1—C12—C121—C126 | −108.9 (3) |
C2—C1—C9—C8 | −174.4 (2) | C11—C111—C112—H112 | −2.49 |
C2—C1—C9—C10 | 9.1 (3) | C116—C111—C112—H112 | 179.17 |
C11—C1—C9—C8 | 64.8 (3) | C11—C111—C116—H116 | 1.67 |
C11—C1—C9—C10 | −111.7 (2) | C112—C111—C116—H116 | −179.96 |
C11—C1—C2—C3 | 133.7 (2) | C111—C112—C113—H113 | −179.88 |
C12—C1—C2—O21 | 64.5 (3) | H112—C112—C113—C114 | −179.31 |
C12—C1—C2—C3 | −110.4 (3) | H112—C112—C113—H113 | 0.45 |
C9—C1—C11—C111 | 63.5 (2) | C112—C113—C114—H114 | −179.33 |
C12—C1—C11—C111 | −174.38 (18) | H113—C113—C114—C115 | −179.59 |
C2—C1—C12—C121 | 54.4 (2) | H113—C113—C114—H114 | 0.90 |
C9—C1—C12—C121 | −69.4 (2) | C113—C114—C115—H115 | 179.04 |
C11—C1—C12—C121 | 169.85 (19) | H114—C114—C115—C116 | 178.96 |
C12—C1—C9—C8 | −55.4 (3) | H114—C114—C115—H115 | −1.45 |
C12—C1—C9—C10 | 128.1 (2) | C114—C115—C116—H116 | −179.52 |
C2—C1—C11—C111 | −60.6 (2) | H115—C115—C116—C111 | −179.18 |
O21—C2—C3—C4 | 142.3 (3) | H115—C115—C116—H116 | 0.91 |
C1—C2—C3—C4 | −42.8 (4) | C12—C121—C122—H122 | 1.25 |
C2—C3—C4—C10 | 51.9 (4) | C126—C121—C122—H122 | −179.00 |
C3—C4—C10—C5 | 151.4 (3) | C12—C121—C126—H126 | −0.68 |
C3—C4—C10—C9 | −31.9 (4) | C122—C121—C126—H126 | 179.56 |
C10—C5—C6—O61 | 179.6 (2) | C121—C122—C123—H123 | 179.96 |
C10—C5—C6—C7 | −0.3 (4) | H122—C122—C123—C124 | 179.38 |
C6—C5—C10—C9 | −0.5 (4) | H122—C122—C123—H123 | −0.50 |
C6—C5—C10—C4 | 176.2 (3) | C122—C123—C124—H124 | 179.57 |
O61—C6—C7—C8 | −179.2 (2) | H123—C123—C124—C125 | 179.34 |
C5—C6—C7—C8 | 0.8 (4) | H123—C123—C124—H124 | −0.55 |
C6—C7—C8—C9 | −0.4 (4) | C123—C124—C125—H125 | −179.35 |
C7—C8—C9—C1 | −177.1 (2) | H124—C124—C125—C126 | −179.26 |
C7—C8—C9—C10 | −0.4 (4) | H124—C124—C125—H125 | 0.55 |
C1—C9—C10—C4 | 0.7 (4) | C124—C125—C126—H126 | 179.74 |
C1—C9—C10—C5 | 177.5 (2) | H125—C125—C126—C121 | 179.74 |
C8—C9—C10—C4 | −175.9 (2) | H125—C125—C126—H126 | −0.06 |
Symmetry codes: (i) −x+2, −y+1, −z; (ii) −x+2, −y, −z+1; (iii) −x+5/2, y+1/2, −z+1; (iv) x, y+1, z; (v) x−1/2, −y+1/2, z; (vi) −x+3/2, y+1/2, −z; (vii) −x+2, −y+1, −z+1; (viii) x+1/2, −y+1/2, z; (ix) −x+3/2, y−1/2, −z; (x) x, y−1, z; (xi) −x+5/2, y−1/2, −z+1. |
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