Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680600256X/kp6079sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680600256X/kp6079Isup2.hkl |
CCDC reference: 298488
Data collection: TEXSAN (Molecular Structure Corporation, 1998); cell refinement: TEXSAN; data reduction: TEXSAN; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.
C27H24 | F(000) = 1488 |
Mr = 348.46 | Dx = 1.131 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 9186 reflections |
a = 13.1640 (6) Å | θ = 2.0–27.5° |
b = 15.2531 (9) Å | µ = 0.06 mm−1 |
c = 20.5554 (11) Å | T = 293 K |
β = 97.3083 (17)° | Prism, yellow |
V = 4093.8 (4) Å3 | 0.43 × 0.21 × 0.15 mm |
Z = 8 |
Rigaku Weissenberg IP diffractometer | 9186 independent reflections |
Radiation source: fine-focus sealed tube | 3366 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.049 |
scintillation counter scans | θmax = 27.5°, θmin = 2.0° |
Absorption correction: multi-scan (TEXSAN; Molecular Structure Corporation, 1998) | h = 0→16 |
Tmin = 0.899, Tmax = 0.994 | k = 0→19 |
31594 measured reflections | l = −26→26 |
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)] = 0.054 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.102 | H-atom parameters constrained |
S = 0.99 | w = 1/[σ2(Fo2) + (0.0251P)2] where P = (Fo2 + 2Fc2)/3 |
9186 reflections | (Δ/σ)max < 0.001 |
487 parameters | Δρmax = 0.19 e Å−3 |
0 restraints | Δρmin = −0.19 e Å−3 |
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. A part of the non-H atoms were determined from subsequence difference Fourier synthesis and all were refined with anisotropic thermal parameters with full-matrix least-squares techniques on F2. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.37360 (15) | 0.45760 (13) | 0.19232 (10) | 0.0517 (5) | |
C2 | 0.43648 (15) | 0.43696 (13) | 0.14457 (10) | 0.0559 (6) | |
H2A | 0.4615 | 0.4820 | 0.1205 | 0.067* | |
C3 | 0.46272 (15) | 0.35033 (14) | 0.13212 (10) | 0.0538 (5) | |
C4 | 0.42590 (15) | 0.28403 (14) | 0.16902 (10) | 0.0558 (6) | |
H4A | 0.4421 | 0.2261 | 0.1608 | 0.067* | |
C5 | 0.36509 (15) | 0.30230 (13) | 0.21820 (10) | 0.0534 (6) | |
C6 | 0.34042 (15) | 0.38992 (14) | 0.22937 (10) | 0.0556 (6) | |
H6A | 0.3008 | 0.4030 | 0.2625 | 0.067* | |
C7 | 0.34585 (15) | 0.54999 (13) | 0.20481 (9) | 0.0508 (5) | |
C8 | 0.24968 (15) | 0.57004 (15) | 0.22301 (10) | 0.0627 (6) | |
H8A | 0.2028 | 0.5254 | 0.2272 | 0.075* | |
C9 | 0.22399 (17) | 0.65652 (16) | 0.23483 (10) | 0.0670 (6) | |
H9A | 0.1601 | 0.6685 | 0.2475 | 0.080* | |
C10 | 0.28998 (18) | 0.72485 (14) | 0.22843 (10) | 0.0607 (6) | |
C11 | 0.38481 (17) | 0.70472 (14) | 0.21118 (10) | 0.0611 (6) | |
H11A | 0.4313 | 0.7497 | 0.2071 | 0.073* | |
C12 | 0.41277 (16) | 0.61878 (13) | 0.19976 (10) | 0.0569 (6) | |
H12A | 0.4777 | 0.6073 | 0.1885 | 0.068* | |
C13 | 0.53453 (15) | 0.32807 (13) | 0.08416 (10) | 0.0528 (5) | |
C14 | 0.60938 (17) | 0.26480 (14) | 0.09862 (11) | 0.0641 (6) | |
H14A | 0.6122 | 0.2342 | 0.1379 | 0.077* | |
C15 | 0.68023 (16) | 0.24578 (15) | 0.05628 (11) | 0.0676 (6) | |
H15A | 0.7302 | 0.2035 | 0.0680 | 0.081* | |
C16 | 0.67780 (18) | 0.28812 (16) | −0.00229 (11) | 0.0664 (6) | |
C17 | 0.6028 (2) | 0.34971 (16) | −0.01783 (11) | 0.0822 (7) | |
H17A | 0.5993 | 0.3787 | −0.0578 | 0.099* | |
C18 | 0.53174 (18) | 0.37008 (15) | 0.02432 (11) | 0.0730 (7) | |
H18A | 0.4819 | 0.4123 | 0.0122 | 0.088* | |
C19 | 0.33637 (14) | 0.23076 (14) | 0.26074 (12) | 0.0556 (6) | |
C20 | 0.30599 (15) | 0.14892 (15) | 0.23588 (12) | 0.0671 (7) | |
H20A | 0.2986 | 0.1396 | 0.1908 | 0.081* | |
C21 | 0.28671 (17) | 0.08156 (16) | 0.27690 (17) | 0.0832 (8) | |
H21A | 0.2662 | 0.0274 | 0.2590 | 0.100* | |
C22 | 0.29705 (18) | 0.09224 (18) | 0.34372 (17) | 0.0809 (8) | |
C23 | 0.32502 (18) | 0.17392 (18) | 0.36884 (13) | 0.0811 (8) | |
H23A | 0.3310 | 0.1830 | 0.4139 | 0.097* | |
C24 | 0.34427 (15) | 0.24254 (15) | 0.32811 (12) | 0.0671 (6) | |
H24A | 0.3627 | 0.2971 | 0.3461 | 0.081* | |
C25 | 0.25928 (18) | 0.81877 (14) | 0.23946 (12) | 0.0861 (8) | |
H25A | 0.3148 | 0.8572 | 0.2328 | 0.129* | |
H25B | 0.2434 | 0.8253 | 0.2835 | 0.129* | |
H25C | 0.2002 | 0.8335 | 0.2091 | 0.129* | |
C26 | 0.75435 (19) | 0.26601 (18) | −0.04930 (12) | 0.1003 (9) | |
H26A | 0.8003 | 0.2214 | −0.0303 | 0.150* | |
H26B | 0.7927 | 0.3176 | −0.0573 | 0.150* | |
H26C | 0.7184 | 0.2451 | −0.0899 | 0.150* | |
C27 | 0.2804 (2) | 0.01707 (18) | 0.39008 (16) | 0.1304 (12) | |
H27A | 0.2614 | −0.0348 | 0.3650 | 0.196* | |
H27B | 0.2268 | 0.0323 | 0.4156 | 0.196* | |
H27C | 0.3425 | 0.0064 | 0.4188 | 0.196* | |
C28 | 0.12408 (16) | 0.20754 (14) | 0.06644 (10) | 0.0567 (6) | |
C29 | 0.20013 (17) | 0.18572 (14) | 0.02801 (10) | 0.0609 (6) | |
H29A | 0.2341 | 0.2301 | 0.0084 | 0.073* | |
C30 | 0.22625 (16) | 0.09853 (14) | 0.01834 (10) | 0.0576 (6) | |
C31 | 0.17545 (16) | 0.03278 (14) | 0.04838 (10) | 0.0610 (6) | |
H31A | 0.1919 | −0.0256 | 0.0417 | 0.073* | |
C32 | 0.10026 (16) | 0.05280 (14) | 0.08834 (10) | 0.0580 (6) | |
C33 | 0.07574 (16) | 0.14052 (14) | 0.09626 (10) | 0.0600 (6) | |
H33A | 0.0254 | 0.1547 | 0.1224 | 0.072* | |
C34 | 0.09483 (17) | 0.30024 (14) | 0.07340 (10) | 0.0578 (6) | |
C35 | −0.00618 (17) | 0.32339 (15) | 0.07830 (11) | 0.0752 (7) | |
H35A | −0.0559 | 0.2799 | 0.0771 | 0.090* | |
C36 | −0.03353 (19) | 0.40995 (16) | 0.08492 (12) | 0.0847 (8) | |
H36A | −0.1017 | 0.4233 | 0.0879 | 0.102* | |
C37 | 0.0368 (2) | 0.47737 (15) | 0.08725 (11) | 0.0702 (7) | |
C38 | 0.13630 (18) | 0.45454 (15) | 0.08176 (10) | 0.0698 (7) | |
H38A | 0.1856 | 0.4983 | 0.0825 | 0.084* | |
C39 | 0.16502 (17) | 0.36792 (15) | 0.07515 (10) | 0.0672 (6) | |
H39A | 0.2332 | 0.3550 | 0.0718 | 0.081* | |
C40 | 0.30755 (17) | 0.07646 (14) | −0.02318 (10) | 0.0570 (6) | |
C41 | 0.40143 (18) | 0.11994 (15) | −0.01477 (10) | 0.0663 (6) | |
H41A | 0.4132 | 0.1634 | 0.0170 | 0.080* | |
C42 | 0.47762 (18) | 0.09931 (16) | −0.05319 (11) | 0.0703 (7) | |
H42A | 0.5395 | 0.1295 | −0.0469 | 0.084* | |
C43 | 0.46306 (18) | 0.03493 (16) | −0.10043 (11) | 0.0656 (6) | |
C44 | 0.37007 (19) | −0.00755 (15) | −0.10880 (11) | 0.0704 (7) | |
H44A | 0.3584 | −0.0508 | −0.1408 | 0.085* | |
C45 | 0.29308 (18) | 0.01243 (15) | −0.07081 (11) | 0.0678 (6) | |
H45A | 0.2312 | −0.0177 | −0.0776 | 0.081* | |
C46 | 0.05166 (15) | −0.01760 (14) | 0.12379 (11) | 0.0576 (6) | |
C47 | 0.02522 (17) | −0.09781 (16) | 0.09480 (12) | 0.0707 (7) | |
H47A | 0.0354 | −0.1071 | 0.0514 | 0.085* | |
C48 | −0.01594 (17) | −0.16412 (16) | 0.12886 (13) | 0.0751 (7) | |
H48A | −0.0337 | −0.2169 | 0.1078 | 0.090* | |
C49 | −0.03128 (16) | −0.15370 (17) | 0.19351 (14) | 0.0699 (7) | |
C50 | −0.00743 (17) | −0.07306 (17) | 0.22193 (12) | 0.0737 (7) | |
H50A | −0.0190 | −0.0636 | 0.2651 | 0.088* | |
C51 | 0.03313 (16) | −0.00605 (15) | 0.18819 (11) | 0.0684 (6) | |
H51A | 0.0482 | 0.0475 | 0.2089 | 0.082* | |
C52 | 0.00553 (19) | 0.57231 (14) | 0.09514 (13) | 0.0922 (8) | |
H52A | 0.0645 | 0.6094 | 0.0957 | 0.138* | |
H52B | −0.0231 | 0.5789 | 0.1356 | 0.138* | |
H52C | −0.0446 | 0.5886 | 0.0591 | 0.138* | |
C53 | 0.54673 (18) | 0.01234 (17) | −0.14167 (11) | 0.0925 (8) | |
H53A | 0.5232 | −0.0332 | −0.1722 | 0.139* | |
H53B | 0.6062 | −0.0075 | −0.1137 | 0.139* | |
H53C | 0.5638 | 0.0634 | −0.1653 | 0.139* | |
C54 | −0.07041 (18) | −0.22810 (16) | 0.23240 (12) | 0.0975 (9) | |
H54A | −0.0830 | −0.2787 | 0.2047 | 0.146* | |
H54B | −0.1329 | −0.2106 | 0.2482 | 0.146* | |
H54C | −0.0201 | −0.2422 | 0.2689 | 0.146* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0531 (13) | 0.0465 (14) | 0.0541 (14) | 0.0025 (11) | 0.0016 (11) | −0.0028 (11) |
C2 | 0.0612 (13) | 0.0459 (14) | 0.0600 (15) | 0.0036 (11) | 0.0051 (11) | 0.0002 (11) |
C3 | 0.0592 (14) | 0.0485 (14) | 0.0525 (14) | 0.0052 (11) | 0.0025 (11) | 0.0009 (11) |
C4 | 0.0610 (14) | 0.0440 (13) | 0.0623 (15) | 0.0049 (11) | 0.0074 (12) | −0.0023 (12) |
C5 | 0.0528 (13) | 0.0450 (14) | 0.0614 (15) | −0.0030 (11) | 0.0030 (11) | −0.0027 (12) |
C6 | 0.0560 (13) | 0.0508 (14) | 0.0597 (15) | 0.0019 (11) | 0.0056 (11) | −0.0062 (12) |
C7 | 0.0560 (13) | 0.0453 (13) | 0.0497 (14) | 0.0024 (11) | 0.0013 (10) | −0.0051 (10) |
C8 | 0.0548 (14) | 0.0595 (15) | 0.0735 (16) | −0.0028 (12) | 0.0076 (12) | −0.0087 (12) |
C9 | 0.0603 (15) | 0.0672 (17) | 0.0737 (17) | 0.0160 (13) | 0.0095 (12) | −0.0109 (13) |
C10 | 0.0687 (15) | 0.0473 (14) | 0.0626 (15) | 0.0107 (13) | −0.0048 (12) | −0.0119 (12) |
C11 | 0.0592 (14) | 0.0489 (14) | 0.0729 (16) | −0.0036 (12) | −0.0005 (12) | −0.0054 (12) |
C12 | 0.0559 (13) | 0.0512 (14) | 0.0618 (15) | 0.0063 (12) | 0.0004 (11) | −0.0065 (12) |
C13 | 0.0640 (14) | 0.0448 (13) | 0.0494 (14) | 0.0018 (11) | 0.0067 (11) | −0.0032 (11) |
C14 | 0.0758 (15) | 0.0574 (15) | 0.0600 (15) | 0.0086 (13) | 0.0122 (13) | 0.0071 (12) |
C15 | 0.0695 (15) | 0.0682 (17) | 0.0667 (16) | 0.0130 (13) | 0.0146 (13) | 0.0002 (14) |
C16 | 0.0775 (16) | 0.0697 (17) | 0.0533 (16) | −0.0012 (14) | 0.0139 (13) | −0.0035 (13) |
C17 | 0.111 (2) | 0.0851 (19) | 0.0515 (16) | 0.0150 (17) | 0.0148 (15) | 0.0109 (14) |
C18 | 0.0898 (17) | 0.0690 (17) | 0.0597 (16) | 0.0214 (14) | 0.0081 (13) | 0.0083 (14) |
C19 | 0.0457 (12) | 0.0482 (14) | 0.0738 (17) | 0.0020 (11) | 0.0118 (11) | 0.0003 (13) |
C20 | 0.0594 (15) | 0.0499 (15) | 0.0932 (19) | −0.0027 (12) | 0.0138 (13) | −0.0050 (14) |
C21 | 0.0612 (15) | 0.0474 (16) | 0.144 (3) | −0.0046 (12) | 0.0256 (17) | 0.0006 (19) |
C22 | 0.0592 (15) | 0.0591 (18) | 0.131 (3) | 0.0084 (13) | 0.0385 (17) | 0.0283 (18) |
C23 | 0.0791 (17) | 0.0771 (19) | 0.092 (2) | 0.0062 (16) | 0.0293 (14) | 0.0205 (17) |
C24 | 0.0733 (15) | 0.0527 (15) | 0.0773 (18) | −0.0039 (12) | 0.0172 (13) | 0.0047 (14) |
C25 | 0.0917 (18) | 0.0550 (16) | 0.109 (2) | 0.0181 (14) | 0.0013 (15) | −0.0175 (14) |
C26 | 0.100 (2) | 0.131 (3) | 0.0769 (18) | 0.0118 (18) | 0.0369 (16) | −0.0057 (17) |
C27 | 0.108 (2) | 0.087 (2) | 0.208 (3) | 0.0070 (18) | 0.070 (2) | 0.065 (2) |
C28 | 0.0644 (15) | 0.0511 (14) | 0.0532 (15) | 0.0078 (12) | 0.0021 (12) | −0.0019 (12) |
C29 | 0.0732 (15) | 0.0538 (15) | 0.0551 (15) | −0.0019 (12) | 0.0057 (12) | 0.0022 (12) |
C30 | 0.0695 (14) | 0.0504 (14) | 0.0532 (15) | 0.0052 (12) | 0.0087 (12) | −0.0012 (12) |
C31 | 0.0747 (16) | 0.0499 (14) | 0.0580 (15) | 0.0043 (12) | 0.0070 (12) | −0.0011 (12) |
C32 | 0.0649 (14) | 0.0514 (15) | 0.0563 (15) | 0.0042 (12) | 0.0027 (12) | 0.0010 (12) |
C33 | 0.0673 (14) | 0.0558 (15) | 0.0577 (15) | 0.0053 (12) | 0.0107 (11) | −0.0013 (12) |
C34 | 0.0605 (14) | 0.0517 (14) | 0.0598 (15) | 0.0054 (12) | 0.0020 (11) | −0.0031 (12) |
C35 | 0.0679 (16) | 0.0551 (16) | 0.102 (2) | 0.0000 (13) | 0.0100 (14) | −0.0031 (14) |
C36 | 0.0697 (16) | 0.0639 (18) | 0.120 (2) | 0.0123 (15) | 0.0104 (15) | −0.0055 (16) |
C37 | 0.0826 (18) | 0.0500 (15) | 0.0748 (17) | 0.0133 (14) | −0.0020 (14) | −0.0077 (12) |
C38 | 0.0715 (17) | 0.0523 (15) | 0.0820 (19) | 0.0014 (13) | −0.0040 (13) | −0.0068 (13) |
C39 | 0.0640 (15) | 0.0590 (16) | 0.0761 (17) | 0.0074 (13) | −0.0007 (12) | −0.0071 (13) |
C40 | 0.0675 (15) | 0.0510 (14) | 0.0528 (14) | 0.0058 (12) | 0.0086 (12) | −0.0003 (12) |
C41 | 0.0774 (16) | 0.0603 (15) | 0.0617 (15) | 0.0015 (13) | 0.0100 (13) | −0.0044 (12) |
C42 | 0.0685 (15) | 0.0748 (17) | 0.0682 (17) | −0.0015 (13) | 0.0107 (13) | 0.0053 (14) |
C43 | 0.0707 (16) | 0.0691 (16) | 0.0576 (15) | 0.0117 (14) | 0.0109 (13) | 0.0105 (13) |
C44 | 0.0893 (19) | 0.0581 (15) | 0.0649 (16) | 0.0095 (14) | 0.0138 (14) | −0.0048 (12) |
C45 | 0.0726 (15) | 0.0610 (16) | 0.0709 (17) | −0.0046 (13) | 0.0131 (13) | −0.0080 (13) |
C46 | 0.0599 (14) | 0.0546 (15) | 0.0579 (15) | 0.0021 (12) | 0.0065 (11) | 0.0024 (12) |
C47 | 0.0807 (16) | 0.0656 (17) | 0.0652 (17) | −0.0048 (14) | 0.0061 (13) | −0.0022 (14) |
C48 | 0.0802 (17) | 0.0587 (16) | 0.085 (2) | −0.0083 (14) | 0.0045 (15) | 0.0028 (15) |
C49 | 0.0534 (14) | 0.0665 (18) | 0.091 (2) | −0.0028 (13) | 0.0135 (13) | 0.0115 (16) |
C50 | 0.0719 (15) | 0.0826 (19) | 0.0703 (17) | 0.0064 (15) | 0.0240 (13) | 0.0081 (16) |
C51 | 0.0772 (16) | 0.0623 (16) | 0.0672 (17) | 0.0030 (13) | 0.0153 (13) | −0.0013 (14) |
C52 | 0.104 (2) | 0.0561 (16) | 0.113 (2) | 0.0160 (15) | 0.0024 (16) | −0.0113 (15) |
C53 | 0.0918 (18) | 0.116 (2) | 0.0744 (18) | 0.0238 (17) | 0.0283 (15) | 0.0033 (16) |
C54 | 0.0802 (17) | 0.094 (2) | 0.123 (2) | −0.0112 (16) | 0.0282 (16) | 0.0301 (18) |
C1—C6 | 1.386 (3) | C28—C33 | 1.387 (3) |
C1—C2 | 1.398 (3) | C28—C29 | 1.392 (3) |
C1—C7 | 1.486 (3) | C28—C34 | 1.477 (3) |
C2—C3 | 1.398 (3) | C29—C30 | 1.394 (3) |
C2—H2A | 0.9300 | C29—H29A | 0.9300 |
C3—C4 | 1.388 (3) | C30—C31 | 1.393 (3) |
C3—C13 | 1.489 (3) | C30—C40 | 1.490 (3) |
C4—C5 | 1.395 (2) | C31—C32 | 1.398 (3) |
C4—H4A | 0.9300 | C31—H31A | 0.9300 |
C5—C6 | 1.401 (3) | C32—C33 | 1.391 (3) |
C5—C19 | 1.477 (3) | C32—C46 | 1.487 (3) |
C6—H6A | 0.9300 | C33—H33A | 0.9300 |
C7—C12 | 1.382 (3) | C34—C39 | 1.383 (3) |
C7—C8 | 1.399 (3) | C34—C35 | 1.392 (3) |
C8—C9 | 1.391 (3) | C35—C36 | 1.380 (3) |
C8—H8A | 0.9300 | C35—H35A | 0.9300 |
C9—C10 | 1.374 (3) | C36—C37 | 1.381 (3) |
C9—H9A | 0.9300 | C36—H36A | 0.9300 |
C10—C11 | 1.375 (3) | C37—C38 | 1.374 (3) |
C10—C25 | 1.513 (3) | C37—C52 | 1.520 (3) |
C11—C12 | 1.390 (3) | C38—C39 | 1.386 (3) |
C11—H11A | 0.9300 | C38—H38A | 0.9300 |
C12—H12A | 0.9300 | C39—H39A | 0.9300 |
C13—C18 | 1.383 (3) | C40—C45 | 1.379 (3) |
C13—C14 | 1.384 (3) | C40—C41 | 1.394 (3) |
C14—C15 | 1.385 (3) | C41—C42 | 1.389 (3) |
C14—H14A | 0.9300 | C41—H41A | 0.9300 |
C15—C16 | 1.363 (3) | C42—C43 | 1.377 (3) |
C15—H15A | 0.9300 | C42—H42A | 0.9300 |
C16—C17 | 1.371 (3) | C43—C44 | 1.376 (3) |
C16—C26 | 1.520 (3) | C43—C53 | 1.513 (3) |
C17—C18 | 1.388 (3) | C44—C45 | 1.390 (3) |
C17—H17A | 0.9300 | C44—H44A | 0.9300 |
C18—H18A | 0.9300 | C45—H45A | 0.9300 |
C19—C24 | 1.387 (3) | C46—C47 | 1.386 (3) |
C19—C20 | 1.388 (3) | C46—C51 | 1.388 (3) |
C20—C21 | 1.373 (3) | C47—C48 | 1.380 (3) |
C20—H20A | 0.9300 | C47—H47A | 0.9300 |
C21—C22 | 1.373 (3) | C48—C49 | 1.379 (3) |
C21—H21A | 0.9300 | C48—H48A | 0.9300 |
C22—C23 | 1.381 (3) | C49—C50 | 1.381 (3) |
C22—C27 | 1.524 (3) | C49—C54 | 1.516 (3) |
C23—C24 | 1.384 (3) | C50—C51 | 1.380 (3) |
C23—H23A | 0.9300 | C50—H50A | 0.9300 |
C24—H24A | 0.9300 | C51—H51A | 0.9300 |
C25—H25A | 0.9600 | C52—H52A | 0.9600 |
C25—H25B | 0.9600 | C52—H52B | 0.9600 |
C25—H25C | 0.9600 | C52—H52C | 0.9600 |
C26—H26A | 0.9600 | C53—H53A | 0.9600 |
C26—H26B | 0.9600 | C53—H53B | 0.9600 |
C26—H26C | 0.9600 | C53—H53C | 0.9600 |
C27—H27A | 0.9600 | C54—H54A | 0.9600 |
C27—H27B | 0.9600 | C54—H54B | 0.9600 |
C27—H27C | 0.9600 | C54—H54C | 0.9600 |
C6—C1—C2 | 118.3 (2) | C33—C28—C29 | 118.5 (2) |
C6—C1—C7 | 120.65 (19) | C33—C28—C34 | 121.5 (2) |
C2—C1—C7 | 121.0 (2) | C29—C28—C34 | 119.9 (2) |
C3—C2—C1 | 121.6 (2) | C28—C29—C30 | 121.1 (2) |
C3—C2—H2A | 119.2 | C28—C29—H29A | 119.4 |
C1—C2—H2A | 119.2 | C30—C29—H29A | 119.4 |
C4—C3—C2 | 118.5 (2) | C31—C30—C29 | 118.9 (2) |
C4—C3—C13 | 119.40 (19) | C31—C30—C40 | 120.8 (2) |
C2—C3—C13 | 121.9 (2) | C29—C30—C40 | 120.4 (2) |
C3—C4—C5 | 121.5 (2) | C30—C31—C32 | 121.3 (2) |
C3—C4—H4A | 119.2 | C30—C31—H31A | 119.4 |
C5—C4—H4A | 119.2 | C32—C31—H31A | 119.4 |
C4—C5—C6 | 118.4 (2) | C33—C32—C31 | 118.1 (2) |
C4—C5—C19 | 119.68 (19) | C33—C32—C46 | 121.1 (2) |
C6—C5—C19 | 121.7 (2) | C31—C32—C46 | 120.7 (2) |
C1—C6—C5 | 121.6 (2) | C28—C33—C32 | 122.1 (2) |
C1—C6—H6A | 119.2 | C28—C33—H33A | 119.0 |
C5—C6—H6A | 119.2 | C32—C33—H33A | 119.0 |
C12—C7—C8 | 117.46 (19) | C39—C34—C35 | 116.7 (2) |
C12—C7—C1 | 122.26 (19) | C39—C34—C28 | 122.4 (2) |
C8—C7—C1 | 120.3 (2) | C35—C34—C28 | 120.9 (2) |
C9—C8—C7 | 120.2 (2) | C36—C35—C34 | 120.9 (2) |
C9—C8—H8A | 119.9 | C36—C35—H35A | 119.5 |
C7—C8—H8A | 119.9 | C34—C35—H35A | 119.5 |
C10—C9—C8 | 122.1 (2) | C35—C36—C37 | 122.3 (2) |
C10—C9—H9A | 118.9 | C35—C36—H36A | 118.9 |
C8—C9—H9A | 118.9 | C37—C36—H36A | 118.9 |
C9—C10—C11 | 117.5 (2) | C38—C37—C36 | 116.8 (2) |
C9—C10—C25 | 121.3 (2) | C38—C37—C52 | 121.6 (2) |
C11—C10—C25 | 121.2 (2) | C36—C37—C52 | 121.6 (2) |
C10—C11—C12 | 121.5 (2) | C37—C38—C39 | 121.6 (2) |
C10—C11—H11A | 119.2 | C37—C38—H38A | 119.2 |
C12—C11—H11A | 119.2 | C39—C38—H38A | 119.2 |
C7—C12—C11 | 121.23 (19) | C34—C39—C38 | 121.6 (2) |
C7—C12—H12A | 119.4 | C34—C39—H39A | 119.2 |
C11—C12—H12A | 119.4 | C38—C39—H39A | 119.2 |
C18—C13—C14 | 116.8 (2) | C45—C40—C41 | 117.7 (2) |
C18—C13—C3 | 122.4 (2) | C45—C40—C30 | 121.5 (2) |
C14—C13—C3 | 120.7 (2) | C41—C40—C30 | 120.8 (2) |
C13—C14—C15 | 121.9 (2) | C42—C41—C40 | 121.0 (2) |
C13—C14—H14A | 119.0 | C42—C41—H41A | 119.5 |
C15—C14—H14A | 119.0 | C40—C41—H41A | 119.5 |
C16—C15—C14 | 120.9 (2) | C43—C42—C41 | 121.1 (2) |
C16—C15—H15A | 119.5 | C43—C42—H42A | 119.5 |
C14—C15—H15A | 119.5 | C41—C42—H42A | 119.4 |
C15—C16—C17 | 117.8 (2) | C44—C43—C42 | 117.8 (2) |
C15—C16—C26 | 120.9 (2) | C44—C43—C53 | 121.5 (2) |
C17—C16—C26 | 121.3 (2) | C42—C43—C53 | 120.8 (2) |
C16—C17—C18 | 122.0 (2) | C43—C44—C45 | 121.8 (2) |
C16—C17—H17A | 119.0 | C43—C44—H44A | 119.1 |
C18—C17—H17A | 119.0 | C45—C44—H44A | 119.1 |
C13—C18—C17 | 120.5 (2) | C40—C45—C44 | 120.6 (2) |
C13—C18—H18A | 119.8 | C40—C45—H45A | 119.7 |
C17—C18—H18A | 119.8 | C44—C45—H45A | 119.7 |
C24—C19—C20 | 117.7 (2) | C47—C46—C51 | 117.2 (2) |
C24—C19—C5 | 120.2 (2) | C47—C46—C32 | 121.8 (2) |
C20—C19—C5 | 122.0 (2) | C51—C46—C32 | 121.0 (2) |
C21—C20—C19 | 120.9 (2) | C48—C47—C46 | 121.5 (2) |
C21—C20—H20A | 119.5 | C48—C47—H47A | 119.3 |
C19—C20—H20A | 119.5 | C46—C47—H47A | 119.3 |
C22—C21—C20 | 121.5 (3) | C49—C48—C47 | 121.3 (2) |
C22—C21—H21A | 119.2 | C49—C48—H48A | 119.3 |
C20—C21—H21A | 119.2 | C47—C48—H48A | 119.3 |
C21—C22—C23 | 118.0 (2) | C48—C49—C50 | 117.2 (2) |
C21—C22—C27 | 122.2 (3) | C48—C49—C54 | 121.6 (2) |
C23—C22—C27 | 119.9 (3) | C50—C49—C54 | 121.2 (2) |
C22—C23—C24 | 121.1 (3) | C51—C50—C49 | 121.9 (2) |
C22—C23—H23A | 119.4 | C51—C50—H50A | 119.0 |
C24—C23—H23A | 119.4 | C49—C50—H50A | 119.0 |
C23—C24—C19 | 120.7 (2) | C50—C51—C46 | 120.8 (2) |
C23—C24—H24A | 119.7 | C50—C51—H51A | 119.6 |
C19—C24—H24A | 119.7 | C46—C51—H51A | 119.6 |
C10—C25—H25A | 109.5 | C37—C52—H52A | 109.5 |
C10—C25—H25B | 109.5 | C37—C52—H52B | 109.5 |
H25A—C25—H25B | 109.5 | H52A—C52—H52B | 109.5 |
C10—C25—H25C | 109.5 | C37—C52—H52C | 109.5 |
H25A—C25—H25C | 109.5 | H52A—C52—H52C | 109.5 |
H25B—C25—H25C | 109.5 | H52B—C52—H52C | 109.5 |
C16—C26—H26A | 109.5 | C43—C53—H53A | 109.5 |
C16—C26—H26B | 109.5 | C43—C53—H53B | 109.5 |
H26A—C26—H26B | 109.5 | H53A—C53—H53B | 109.5 |
C16—C26—H26C | 109.5 | C43—C53—H53C | 109.5 |
H26A—C26—H26C | 109.5 | H53A—C53—H53C | 109.5 |
H26B—C26—H26C | 109.5 | H53B—C53—H53C | 109.5 |
C22—C27—H27A | 109.5 | C49—C54—H54A | 109.5 |
C22—C27—H27B | 109.5 | C49—C54—H54B | 109.5 |
H27A—C27—H27B | 109.5 | H54A—C54—H54B | 109.5 |
C22—C27—H27C | 109.5 | C49—C54—H54C | 109.5 |
H27A—C27—H27C | 109.5 | H54A—C54—H54C | 109.5 |
H27B—C27—H27C | 109.5 | H54B—C54—H54C | 109.5 |
C6—C1—C2—C3 | 2.5 (3) | C33—C28—C29—C30 | 1.3 (3) |
C7—C1—C2—C3 | −179.67 (18) | C34—C28—C29—C30 | −177.28 (19) |
C1—C2—C3—C4 | −0.8 (3) | C28—C29—C30—C31 | −0.6 (3) |
C1—C2—C3—C13 | −176.33 (18) | C28—C29—C30—C40 | 179.74 (19) |
C2—C3—C4—C5 | −0.8 (3) | C29—C30—C31—C32 | −0.8 (3) |
C13—C3—C4—C5 | 174.81 (18) | C40—C30—C31—C32 | 178.9 (2) |
C3—C4—C5—C6 | 0.8 (3) | C30—C31—C32—C33 | 1.4 (3) |
C3—C4—C5—C19 | −173.77 (19) | C30—C31—C32—C46 | −175.78 (19) |
C2—C1—C6—C5 | −2.5 (3) | C29—C28—C33—C32 | −0.7 (3) |
C7—C1—C6—C5 | 179.59 (17) | C34—C28—C33—C32 | 177.86 (19) |
C4—C5—C6—C1 | 1.0 (3) | C31—C32—C33—C28 | −0.6 (3) |
C19—C5—C6—C1 | 175.38 (18) | C46—C32—C33—C28 | 176.50 (19) |
C6—C1—C7—C12 | 143.2 (2) | C33—C28—C34—C39 | 146.6 (2) |
C2—C1—C7—C12 | −34.6 (3) | C29—C28—C34—C39 | −34.9 (3) |
C6—C1—C7—C8 | −36.1 (3) | C33—C28—C34—C35 | −33.6 (3) |
C2—C1—C7—C8 | 146.07 (19) | C29—C28—C34—C35 | 144.9 (2) |
C12—C7—C8—C9 | 0.5 (3) | C39—C34—C35—C36 | −0.4 (3) |
C1—C7—C8—C9 | 179.84 (19) | C28—C34—C35—C36 | 179.9 (2) |
C7—C8—C9—C10 | 0.9 (3) | C34—C35—C36—C37 | −0.2 (4) |
C8—C9—C10—C11 | −1.5 (3) | C35—C36—C37—C38 | 0.8 (4) |
C8—C9—C10—C25 | 178.1 (2) | C35—C36—C37—C52 | −179.5 (2) |
C9—C10—C11—C12 | 0.8 (3) | C36—C37—C38—C39 | −0.9 (3) |
C25—C10—C11—C12 | −178.8 (2) | C52—C37—C38—C39 | 179.4 (2) |
C8—C7—C12—C11 | −1.1 (3) | C35—C34—C39—C38 | 0.3 (3) |
C1—C7—C12—C11 | 179.49 (19) | C28—C34—C39—C38 | −179.9 (2) |
C10—C11—C12—C7 | 0.5 (3) | C37—C38—C39—C34 | 0.3 (3) |
C4—C3—C13—C18 | 143.2 (2) | C31—C30—C40—C45 | 47.7 (3) |
C2—C3—C13—C18 | −41.4 (3) | C29—C30—C40—C45 | −132.6 (2) |
C4—C3—C13—C14 | −38.3 (3) | C31—C30—C40—C41 | −132.0 (2) |
C2—C3—C13—C14 | 137.2 (2) | C29—C30—C40—C41 | 47.7 (3) |
C18—C13—C14—C15 | 1.8 (3) | C45—C40—C41—C42 | 0.0 (3) |
C3—C13—C14—C15 | −176.86 (19) | C30—C40—C41—C42 | 179.7 (2) |
C13—C14—C15—C16 | −1.1 (3) | C40—C41—C42—C43 | −0.4 (3) |
C14—C15—C16—C17 | −0.3 (3) | C41—C42—C43—C44 | 0.7 (3) |
C14—C15—C16—C26 | −178.9 (2) | C41—C42—C43—C53 | −179.5 (2) |
C15—C16—C17—C18 | 0.8 (4) | C42—C43—C44—C45 | −0.7 (3) |
C26—C16—C17—C18 | 179.4 (2) | C53—C43—C44—C45 | 179.6 (2) |
C14—C13—C18—C17 | −1.2 (3) | C41—C40—C45—C44 | 0.0 (3) |
C3—C13—C18—C17 | 177.4 (2) | C30—C40—C45—C44 | −179.6 (2) |
C16—C17—C18—C13 | −0.1 (4) | C43—C44—C45—C40 | 0.3 (3) |
C4—C5—C19—C24 | 134.2 (2) | C33—C32—C46—C47 | 142.6 (2) |
C6—C5—C19—C24 | −40.2 (3) | C31—C32—C46—C47 | −40.3 (3) |
C4—C5—C19—C20 | −42.5 (3) | C33—C32—C46—C51 | −38.9 (3) |
C6—C5—C19—C20 | 143.2 (2) | C31—C32—C46—C51 | 138.1 (2) |
C24—C19—C20—C21 | −1.4 (3) | C51—C46—C47—C48 | −1.3 (3) |
C5—C19—C20—C21 | 175.3 (2) | C32—C46—C47—C48 | 177.3 (2) |
C19—C20—C21—C22 | −0.3 (3) | C46—C47—C48—C49 | −0.8 (4) |
C20—C21—C22—C23 | 1.7 (4) | C47—C48—C49—C50 | 2.4 (3) |
C20—C21—C22—C27 | −177.3 (2) | C47—C48—C49—C54 | −176.2 (2) |
C21—C22—C23—C24 | −1.4 (4) | C48—C49—C50—C51 | −2.0 (3) |
C27—C22—C23—C24 | 177.6 (2) | C54—C49—C50—C51 | 176.7 (2) |
C22—C23—C24—C19 | −0.3 (3) | C49—C50—C51—C46 | −0.1 (3) |
C20—C19—C24—C23 | 1.7 (3) | C47—C46—C51—C50 | 1.7 (3) |
C5—C19—C24—C23 | −175.1 (2) | C32—C46—C51—C50 | −176.8 (2) |