Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804016800/hg6067sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804016800/hg6067Isup2.hkl |
CCDC reference: 248809
Key indicators
- Single-crystal X-ray study
- T = 155 K
- Mean (C-C) = 0.004 Å
- R factor = 0.073
- wR factor = 0.232
- Data-to-parameter ratio = 15.1
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors .... C3
Alert level C PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C5 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C2 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C4 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C24 PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C4 - C5 ... 1.41 Ang.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SIR92 (Burla et al., 1989); program(s) used to refine structure: LS in TEXSAN (Molecular Structure Corporation, 1997) and SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: TEXSAN, SHELXL97 and PLATON (Spek, 2003).
C29H42N2O3 | F(000) = 1016 |
Mr = 466.65 | Dx = 1.168 Mg m−3 |
Monoclinic, P21/n | Melting point = 534–535 K |
Hall symbol: -P 2yn | Mo Kα radiation, λ = 0.71073 Å |
a = 15.0059 (3) Å | Cell parameters from 9091 reflections |
b = 10.4719 (2) Å | θ = 2.3–29.2° |
c = 16.9266 (3) Å | µ = 0.08 mm−1 |
β = 93.547 (1)° | T = 155 K |
V = 2654.76 (9) Å3 | Prism, colorless |
Z = 4 | 0.50 × 0.35 × 0.19 mm |
Bruker SMART CCD area-detector diffractometer | 3507 reflections with I > 2σ(I) |
Radiation source: sealed tube | Rint = 0.031 |
Graphite monochromator | θmax = 25.0°, θmin = 1.8° |
φ and ω scans | h = −17→17 |
17643 measured reflections | k = −12→12 |
4675 independent reflections | l = −20→20 |
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)] = 0.073 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.232 | H-atom parameters constrained |
S = 1.10 | w = 1/[σ2(Fo2) + (0.1585P)2 + 0.2847P] where P = (Fo2 + 2Fc2)/3 |
4675 reflections | (Δ/σ)max < 0.001 |
310 parameters | Δρmax = 0.47 e Å−3 |
0 restraints | Δρmin = −0.32 e Å−3 |
x | y | z | Uiso*/Ueq | ||
O1 | 0.04040 (11) | 0.23823 (19) | 0.33237 (9) | 0.0574 (5) | |
O2 | 0.22702 (10) | 0.51170 (15) | 0.26003 (8) | 0.0444 (4) | |
O3 | 0.28531 (11) | 0.40887 (17) | 0.91034 (9) | 0.0520 (5) | |
N1 | 0.15485 (11) | 0.31537 (17) | 0.26599 (9) | 0.0371 (4) | |
N2 | 0.30937 (11) | 0.32926 (18) | 0.26929 (10) | 0.0408 (5) | |
C1 | 0.16144 (13) | 0.3261 (2) | 0.41322 (12) | 0.0398 (5) | |
C2 | 0.17717 (15) | 0.2055 (2) | 0.46376 (12) | 0.0410 (5) | |
C3 | 0.2101 (2) | 0.2385 (3) | 0.54641 (15) | 0.0704 (9) | |
C4 | 0.19029 (13) | 0.3526 (2) | 0.58292 (12) | 0.0383 (5) | |
C5 | 0.14551 (18) | 0.4498 (3) | 0.53801 (14) | 0.0604 (7) | |
C6 | 0.10474 (14) | 0.4239 (2) | 0.45619 (13) | 0.0424 (5) | |
C7 | 0.09130 (16) | 0.5470 (2) | 0.40950 (14) | 0.0529 (6) | |
C8 | 0.24044 (19) | 0.1125 (3) | 0.42687 (14) | 0.0601 (7) | |
C9 | 0.11367 (14) | 0.2911 (2) | 0.33430 (13) | 0.0420 (5) | |
C10 | 0.21756 (13) | 0.3708 (2) | 0.66812 (12) | 0.0370 (5) | |
C11 | 0.16804 (14) | 0.4461 (2) | 0.71823 (12) | 0.0405 (5) | |
C12 | 0.19277 (14) | 0.4559 (2) | 0.79784 (13) | 0.0415 (5) | |
C13 | 0.26664 (15) | 0.3924 (2) | 0.83071 (12) | 0.0416 (5) | |
C14 | 0.31787 (15) | 0.3189 (2) | 0.78234 (13) | 0.0431 (5) | |
C15 | 0.29212 (14) | 0.3097 (2) | 0.70259 (12) | 0.0404 (5) | |
C16 | 0.36064 (19) | 0.3430 (3) | 0.94548 (16) | 0.0682 (8) | |
C17 | 0.23299 (13) | 0.3955 (2) | 0.26552 (11) | 0.0368 (5) | |
C18 | 0.10785 (14) | 0.2857 (2) | 0.18839 (12) | 0.0409 (5) | |
C19 | 0.17369 (15) | 0.2556 (2) | 0.12637 (13) | 0.0476 (6) | |
C20 | 0.12490 (18) | 0.2238 (3) | 0.04667 (14) | 0.0587 (7) | |
C21 | 0.06166 (18) | 0.3295 (3) | 0.02035 (14) | 0.0608 (7) | |
C22 | −0.00484 (17) | 0.3554 (3) | 0.08266 (15) | 0.0606 (7) | |
C23 | 0.04337 (16) | 0.3909 (3) | 0.16145 (14) | 0.0529 (6) | |
C24 | 0.39730 (13) | 0.3889 (2) | 0.26933 (12) | 0.0395 (5) | |
C25 | 0.45302 (18) | 0.3252 (3) | 0.20933 (18) | 0.0731 (9) | |
C26 | 0.54506 (19) | 0.3869 (4) | 0.2099 (2) | 0.0880 (12) | |
C27 | 0.59217 (18) | 0.3798 (3) | 0.2910 (3) | 0.0853 (11) | |
C28 | 0.53638 (17) | 0.4450 (3) | 0.35186 (17) | 0.0678 (8) | |
C29 | 0.44327 (17) | 0.3871 (3) | 0.35103 (15) | 0.0615 (7) | |
H1 | 0.2204 | 0.3655 | 0.4033 | 0.048* | |
H2 | 0.1183 | 0.1615 | 0.4667 | 0.049* | |
H2A | 0.3065 | 0.2455 | 0.2719 | 0.049* | |
H3 | 0.2463 | 0.1781 | 0.5754 | 0.084* | |
H5A | 0.1884 | 0.5208 | 0.5334 | 0.072* | |
H5B | 0.0971 | 0.4821 | 0.5699 | 0.072* | |
H6 | 0.0446 | 0.3851 | 0.4619 | 0.051* | |
H7A | 0.0539 | 0.6055 | 0.4383 | 0.079* | |
H7B | 0.0619 | 0.5281 | 0.3575 | 0.079* | |
H7C | 0.1494 | 0.5870 | 0.4026 | 0.079* | |
H8A | 0.2980 | 0.1544 | 0.4209 | 0.090* | |
H8B | 0.2149 | 0.0857 | 0.3748 | 0.090* | |
H8C | 0.2492 | 0.0376 | 0.4612 | 0.090* | |
H11 | 0.1169 | 0.4909 | 0.6970 | 0.049* | |
H12 | 0.1583 | 0.5073 | 0.8307 | 0.050* | |
H14 | 0.3696 | 0.2758 | 0.8036 | 0.052* | |
H15 | 0.3273 | 0.2591 | 0.6699 | 0.048* | |
H16A | 0.3532 | 0.2510 | 0.9367 | 0.102* | |
H16B | 0.3658 | 0.3605 | 1.0025 | 0.102* | |
H16C | 0.4148 | 0.3722 | 0.9215 | 0.102* | |
H18 | 0.0717 | 0.2069 | 0.1957 | 0.049* | |
H19A | 0.2113 | 0.1822 | 0.1443 | 0.057* | |
H19B | 0.2133 | 0.3301 | 0.1200 | 0.057* | |
H20A | 0.1691 | 0.2110 | 0.0063 | 0.070* | |
H20B | 0.0911 | 0.1433 | 0.0515 | 0.070* | |
H21A | 0.0291 | 0.3052 | −0.0301 | 0.073* | |
H21B | 0.0960 | 0.4082 | 0.0110 | 0.073* | |
H22A | −0.0418 | 0.2784 | 0.0896 | 0.073* | |
H22B | −0.0450 | 0.4260 | 0.0647 | 0.073* | |
H23A | 0.0765 | 0.4718 | 0.1556 | 0.064* | |
H23B | −0.0008 | 0.4041 | 0.2018 | 0.064* | |
H24 | 0.3886 | 0.4802 | 0.2532 | 0.047* | |
H25A | 0.4227 | 0.3331 | 0.1559 | 0.088* | |
H25B | 0.4594 | 0.2333 | 0.2219 | 0.088* | |
H26A | 0.5813 | 0.3428 | 0.1712 | 0.106* | |
H26B | 0.5387 | 0.4774 | 0.1936 | 0.106* | |
H27A | 0.6511 | 0.4221 | 0.2902 | 0.102* | |
H27B | 0.6021 | 0.2893 | 0.3059 | 0.102* | |
H28A | 0.5664 | 0.4354 | 0.4053 | 0.081* | |
H28B | 0.5317 | 0.5373 | 0.3398 | 0.081* | |
H29A | 0.4477 | 0.2978 | 0.3701 | 0.074* | |
H29B | 0.4070 | 0.4356 | 0.3877 | 0.074* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0483 (10) | 0.0770 (13) | 0.0468 (10) | −0.0215 (9) | 0.0016 (7) | 0.0073 (8) |
O2 | 0.0466 (9) | 0.0388 (10) | 0.0483 (9) | −0.0029 (7) | 0.0064 (7) | 0.0032 (7) |
O3 | 0.0629 (10) | 0.0551 (10) | 0.0372 (9) | 0.0108 (8) | −0.0030 (7) | −0.0052 (7) |
N1 | 0.0359 (9) | 0.0398 (10) | 0.0355 (9) | −0.0042 (7) | 0.0011 (7) | 0.0029 (8) |
N2 | 0.0359 (9) | 0.0402 (11) | 0.0462 (10) | −0.0035 (8) | 0.0014 (7) | 0.0031 (8) |
C1 | 0.0377 (11) | 0.0447 (13) | 0.0375 (11) | −0.0032 (9) | 0.0060 (9) | 0.0035 (9) |
C2 | 0.0466 (12) | 0.0407 (12) | 0.0361 (11) | −0.0010 (10) | 0.0050 (9) | 0.0015 (9) |
C3 | 0.125 (3) | 0.0434 (15) | 0.0404 (14) | 0.0207 (16) | −0.0129 (14) | 0.0000 (11) |
C4 | 0.0368 (11) | 0.0414 (12) | 0.0373 (11) | −0.0019 (9) | 0.0068 (9) | 0.0031 (9) |
C5 | 0.0672 (16) | 0.0635 (18) | 0.0490 (14) | 0.0248 (13) | −0.0085 (12) | −0.0095 (12) |
C6 | 0.0385 (11) | 0.0472 (14) | 0.0420 (12) | 0.0030 (10) | 0.0062 (9) | 0.0049 (10) |
C7 | 0.0511 (14) | 0.0562 (16) | 0.0528 (14) | 0.0111 (11) | 0.0133 (11) | 0.0089 (12) |
C8 | 0.0843 (19) | 0.0508 (16) | 0.0467 (14) | 0.0190 (13) | 0.0163 (12) | 0.0075 (11) |
C9 | 0.0388 (12) | 0.0452 (13) | 0.0420 (12) | −0.0050 (10) | 0.0028 (9) | 0.0045 (10) |
C10 | 0.0358 (11) | 0.0355 (12) | 0.0402 (12) | −0.0023 (9) | 0.0056 (9) | 0.0000 (9) |
C11 | 0.0396 (11) | 0.0386 (13) | 0.0433 (12) | 0.0031 (9) | 0.0022 (9) | −0.0023 (9) |
C12 | 0.0431 (12) | 0.0386 (12) | 0.0432 (12) | 0.0042 (9) | 0.0065 (9) | −0.0063 (10) |
C13 | 0.0477 (12) | 0.0405 (13) | 0.0365 (11) | −0.0015 (10) | 0.0018 (9) | −0.0030 (9) |
C14 | 0.0442 (12) | 0.0393 (13) | 0.0455 (12) | 0.0046 (10) | 0.0012 (9) | −0.0003 (10) |
C15 | 0.0424 (12) | 0.0390 (13) | 0.0403 (12) | 0.0050 (9) | 0.0072 (9) | −0.0019 (10) |
C16 | 0.0789 (19) | 0.075 (2) | 0.0494 (15) | 0.0267 (16) | −0.0103 (13) | −0.0035 (13) |
C17 | 0.0392 (11) | 0.0409 (13) | 0.0305 (10) | −0.0026 (9) | 0.0041 (8) | 0.0006 (9) |
C18 | 0.0432 (12) | 0.0407 (13) | 0.0381 (12) | −0.0067 (9) | −0.0032 (9) | 0.0009 (9) |
C19 | 0.0496 (13) | 0.0489 (14) | 0.0439 (13) | 0.0007 (11) | 0.0009 (10) | −0.0020 (10) |
C20 | 0.0668 (16) | 0.0678 (18) | 0.0412 (13) | −0.0049 (14) | 0.0010 (11) | −0.0090 (12) |
C21 | 0.0678 (17) | 0.0743 (19) | 0.0388 (13) | −0.0081 (14) | −0.0093 (11) | 0.0026 (12) |
C22 | 0.0534 (15) | 0.0731 (19) | 0.0532 (15) | 0.0050 (13) | −0.0139 (12) | 0.0065 (13) |
C23 | 0.0484 (14) | 0.0639 (17) | 0.0457 (13) | 0.0105 (12) | −0.0032 (10) | −0.0020 (12) |
C24 | 0.0348 (11) | 0.0404 (13) | 0.0432 (12) | −0.0040 (9) | 0.0021 (9) | −0.0005 (9) |
C25 | 0.0599 (16) | 0.085 (2) | 0.0776 (19) | −0.0213 (15) | 0.0268 (14) | −0.0343 (16) |
C26 | 0.0579 (18) | 0.102 (3) | 0.109 (3) | −0.0275 (17) | 0.0443 (18) | −0.047 (2) |
C27 | 0.0412 (15) | 0.0445 (17) | 0.169 (4) | 0.0019 (12) | 0.0005 (18) | −0.0034 (19) |
C28 | 0.0520 (15) | 0.077 (2) | 0.0722 (18) | −0.0138 (14) | −0.0187 (13) | 0.0128 (15) |
C29 | 0.0525 (15) | 0.079 (2) | 0.0515 (15) | −0.0134 (13) | −0.0082 (11) | 0.0090 (13) |
C1—C2 | 1.535 (3) | C5—H5A | 0.9900 |
C2—C3 | 1.495 (3) | C5—H5B | 0.9900 |
C3—C4 | 1.386 (3) | C3—H3 | 0.9500 |
C4—C5 | 1.415 (3) | C2—H2 | 1.0000 |
C5—C6 | 1.504 (3) | C7—H7A | 0.9800 |
C1—C6 | 1.542 (3) | C7—H7B | 0.9800 |
C2—C8 | 1.521 (3) | C7—H7C | 0.9800 |
C6—C7 | 1.520 (3) | C8—H8A | 0.9800 |
O1—C9 | 1.230 (3) | C8—H8B | 0.9800 |
O2—C17 | 1.223 (3) | C8—H8C | 0.9800 |
O3—C13 | 1.370 (2) | C11—H11 | 0.9500 |
O3—C16 | 1.423 (3) | C12—H12 | 0.9500 |
N1—C9 | 1.368 (3) | C14—H14 | 0.9500 |
N1—C17 | 1.442 (3) | C15—H15 | 0.9500 |
N1—C18 | 1.485 (3) | C16—H16A | 0.9800 |
N2—C17 | 1.338 (3) | C16—H16B | 0.9800 |
N2—C24 | 1.460 (3) | C16—H16C | 0.9800 |
C1—C9 | 1.521 (3) | C18—H18 | 1.0000 |
C4—C10 | 1.487 (3) | C19—H19A | 0.9900 |
C10—C15 | 1.386 (3) | C19—H19B | 0.9900 |
C10—C11 | 1.404 (3) | C20—H20A | 0.9900 |
C11—C12 | 1.379 (3) | C20—H20B | 0.9900 |
C12—C13 | 1.380 (3) | C21—H21A | 0.9900 |
C13—C14 | 1.390 (3) | C21—H21B | 0.9900 |
C14—C15 | 1.384 (3) | C22—H22A | 0.9900 |
C18—C23 | 1.517 (3) | C22—H22B | 0.9900 |
C18—C19 | 1.518 (3) | C23—H23A | 0.9900 |
C19—C20 | 1.531 (3) | C23—H23B | 0.9900 |
C20—C21 | 1.507 (4) | C24—H24 | 1.0000 |
C21—C22 | 1.520 (4) | C25—H25A | 0.9900 |
C22—C23 | 1.523 (3) | C25—H25B | 0.9900 |
C24—C29 | 1.507 (3) | C26—H26A | 0.9900 |
C24—C25 | 1.510 (3) | C26—H26B | 0.9900 |
C25—C26 | 1.524 (4) | C27—H27A | 0.9900 |
C26—C27 | 1.507 (5) | C27—H27B | 0.9900 |
C27—C28 | 1.529 (5) | C28—H28A | 0.9900 |
C28—C29 | 1.522 (3) | C28—H28B | 0.9900 |
N2—H2A | 0.8800 | C29—H29A | 0.9900 |
C1—H1 | 1.0000 | C29—H29B | 0.9900 |
C6—H6 | 1.0000 | ||
C1—C2—C3 | 111.22 (19) | C2—C8—H8C | 109.5 |
C2—C3—C4 | 123.3 (2) | H8A—C8—H8C | 109.5 |
C3—C4—C5 | 119.2 (2) | H8B—C8—H8C | 109.5 |
C4—C5—C6 | 121.2 (2) | C4—C3—H3 | 118.3 |
C5—C6—C1 | 110.46 (18) | C2—C3—H3 | 118.3 |
C6—C1—C2 | 110.71 (17) | C12—C11—H11 | 119.6 |
C5—C6—C7 | 111.0 (2) | C10—C11—H11 | 119.6 |
C1—C6—C7 | 112.18 (18) | C11—C12—H12 | 119.4 |
C3—C2—C8 | 110.7 (2) | C13—C12—H12 | 119.4 |
C1—C2—C8 | 112.11 (18) | C15—C14—H14 | 120.6 |
C13—O3—C16 | 117.33 (18) | C13—C14—H14 | 120.6 |
C9—N1—C17 | 121.50 (16) | C14—C15—H15 | 118.4 |
C9—N1—C18 | 119.62 (17) | C10—C15—H15 | 118.4 |
C17—N1—C18 | 117.29 (15) | O3—C16—H16A | 109.5 |
C17—N2—C24 | 123.33 (19) | O3—C16—H16B | 109.5 |
C9—C1—C2 | 109.81 (19) | H16A—C16—H16B | 109.5 |
C9—C1—C6 | 109.29 (17) | O3—C16—H16C | 109.5 |
C3—C4—C10 | 119.3 (2) | H16A—C16—H16C | 109.5 |
C5—C4—C10 | 121.5 (2) | H16B—C16—H16C | 109.5 |
O1—C9—N1 | 120.7 (2) | N1—C18—H18 | 107.2 |
O1—C9—C1 | 120.25 (19) | C23—C18—H18 | 107.2 |
N1—C9—C1 | 118.98 (18) | C19—C18—H18 | 107.2 |
C15—C10—C11 | 116.65 (19) | C18—C19—H19A | 109.4 |
C15—C10—C4 | 121.06 (19) | C20—C19—H19A | 109.4 |
C11—C10—C4 | 122.25 (19) | C18—C19—H19B | 109.4 |
C12—C11—C10 | 120.7 (2) | C20—C19—H19B | 109.4 |
C11—C12—C13 | 121.3 (2) | H19A—C19—H19B | 108.0 |
O3—C13—C12 | 116.51 (19) | C21—C20—H20A | 109.4 |
O3—C13—C14 | 124.2 (2) | C19—C20—H20A | 109.4 |
C12—C13—C14 | 119.3 (2) | C21—C20—H20B | 109.4 |
C15—C14—C13 | 118.8 (2) | C19—C20—H20B | 109.4 |
C14—C15—C10 | 123.22 (19) | H20A—C20—H20B | 108.0 |
O2—C17—N2 | 125.32 (19) | C20—C21—H21A | 109.5 |
O2—C17—N1 | 121.57 (19) | C22—C21—H21A | 109.5 |
N2—C17—N1 | 113.09 (19) | C20—C21—H21B | 109.5 |
N1—C18—C23 | 111.92 (18) | C22—C21—H21B | 109.5 |
N1—C18—C19 | 111.18 (17) | H21A—C21—H21B | 108.1 |
C23—C18—C19 | 111.89 (18) | C21—C22—H22A | 109.5 |
C18—C19—C20 | 110.99 (19) | C23—C22—H22A | 109.5 |
C21—C20—C19 | 111.0 (2) | C21—C22—H22B | 109.5 |
C20—C21—C22 | 110.7 (2) | C23—C22—H22B | 109.5 |
C21—C22—C23 | 110.7 (2) | H22A—C22—H22B | 108.1 |
C18—C23—C22 | 110.2 (2) | C18—C23—H23A | 109.6 |
N2—C24—C29 | 110.93 (17) | C22—C23—H23A | 109.6 |
N2—C24—C25 | 110.40 (19) | C18—C23—H23B | 109.6 |
C29—C24—C25 | 111.7 (2) | C22—C23—H23B | 109.6 |
C24—C25—C26 | 110.4 (2) | H23A—C23—H23B | 108.1 |
C27—C26—C25 | 111.0 (3) | N2—C24—H24 | 107.9 |
C26—C27—C28 | 110.3 (2) | C29—C24—H24 | 107.9 |
C29—C28—C27 | 110.9 (2) | C25—C24—H24 | 107.9 |
C24—C29—C28 | 111.8 (2) | C24—C25—H25A | 109.6 |
C17—N2—H2A | 118.3 | C26—C25—H25A | 109.6 |
C24—N2—H2A | 118.3 | C24—C25—H25B | 109.6 |
C9—C1—H1 | 109.0 | C26—C25—H25B | 109.6 |
C2—C1—H1 | 109.0 | H25A—C25—H25B | 108.1 |
C6—C1—H1 | 109.0 | C27—C26—H26A | 109.4 |
C5—C6—H6 | 107.7 | C25—C26—H26A | 109.4 |
C7—C6—H6 | 107.7 | C27—C26—H26B | 109.4 |
C1—C6—H6 | 107.7 | C25—C26—H26B | 109.4 |
C4—C5—H5A | 107.0 | H26A—C26—H26B | 108.0 |
C6—C5—H5A | 107.0 | C26—C27—H27A | 109.6 |
C4—C5—H5B | 107.0 | C28—C27—H27A | 109.6 |
C6—C5—H5B | 107.0 | C26—C27—H27B | 109.6 |
H5A—C5—H5B | 106.8 | C28—C27—H27B | 109.6 |
C3—C2—H2 | 107.5 | H27A—C27—H27B | 108.1 |
C8—C2—H2 | 107.5 | C29—C28—H28A | 109.5 |
C1—C2—H2 | 107.5 | C27—C28—H28A | 109.5 |
C6—C7—H7A | 109.5 | C29—C28—H28B | 109.5 |
C6—C7—H7B | 109.5 | C27—C28—H28B | 109.5 |
H7A—C7—H7B | 109.5 | H28A—C28—H28B | 108.1 |
C6—C7—H7C | 109.5 | C24—C29—H29A | 109.3 |
H7A—C7—H7C | 109.5 | C28—C29—H29A | 109.3 |
H7B—C7—H7C | 109.5 | C24—C29—H29B | 109.3 |
C2—C8—H8A | 109.5 | C28—C29—H29B | 109.3 |
C2—C8—H8B | 109.5 | H29A—C29—H29B | 107.9 |
H8A—C8—H8B | 109.5 | ||
C9—C1—C6—C5 | 174.05 (19) | C11—C12—C13—C14 | 1.0 (3) |
C2—C1—C6—C5 | 53.0 (3) | O3—C13—C14—C15 | −180.0 (2) |
C9—C1—C6—C7 | −61.5 (2) | C12—C13—C14—C15 | −1.2 (3) |
C2—C1—C6—C7 | 177.42 (18) | C13—C14—C15—C10 | 0.2 (3) |
C7—C6—C5—C4 | −159.4 (2) | C11—C10—C15—C14 | 0.9 (3) |
C1—C6—C5—C4 | −34.3 (3) | C4—C10—C15—C14 | −177.0 (2) |
C6—C5—C4—C3 | 11.0 (4) | C24—N2—C17—O2 | 1.6 (3) |
C6—C5—C4—C10 | −169.8 (2) | C24—N2—C17—N1 | 179.74 (16) |
C5—C4—C3—C2 | −7.5 (4) | C9—N1—C17—O2 | −85.3 (3) |
C10—C4—C3—C2 | 173.2 (2) | C18—N1—C17—O2 | 80.3 (2) |
C4—C3—C2—C8 | 153.1 (3) | C9—N1—C17—N2 | 96.5 (2) |
C4—C3—C2—C1 | 27.8 (4) | C18—N1—C17—N2 | −97.9 (2) |
C9—C1—C2—C3 | −170.6 (2) | C9—N1—C18—C23 | 82.3 (2) |
C6—C1—C2—C3 | −49.8 (3) | C17—N1—C18—C23 | −83.6 (2) |
C9—C1—C2—C8 | 64.9 (2) | C9—N1—C18—C19 | −151.8 (2) |
C6—C1—C2—C8 | −174.35 (19) | C17—N1—C18—C19 | 42.3 (3) |
C17—N1—C9—O1 | 169.5 (2) | N1—C18—C19—C20 | 179.4 (2) |
C18—N1—C9—O1 | 4.3 (3) | C23—C18—C19—C20 | −54.6 (3) |
C17—N1—C9—C1 | −12.7 (3) | C18—C19—C20—C21 | 54.9 (3) |
C18—N1—C9—C1 | −177.98 (19) | C19—C20—C21—C22 | −56.8 (3) |
C2—C1—C9—O1 | 58.9 (3) | C20—C21—C22—C23 | 58.2 (3) |
C6—C1—C9—O1 | −62.7 (3) | N1—C18—C23—C22 | −178.74 (19) |
C2—C1—C9—N1 | −118.9 (2) | C19—C18—C23—C22 | 55.7 (3) |
C6—C1—C9—N1 | 119.5 (2) | C21—C22—C23—C18 | −57.1 (3) |
C3—C4—C10—C15 | 29.2 (3) | C17—N2—C24—C29 | 104.6 (2) |
C5—C4—C10—C15 | −150.0 (2) | C17—N2—C24—C25 | −131.0 (2) |
C3—C4—C10—C11 | −148.5 (3) | N2—C24—C25—C26 | −179.6 (3) |
C5—C4—C10—C11 | 32.3 (3) | C29—C24—C25—C26 | −55.6 (3) |
C15—C10—C11—C12 | −1.0 (3) | C24—C25—C26—C27 | 57.7 (4) |
C4—C10—C11—C12 | 176.76 (19) | C25—C26—C27—C28 | −57.9 (4) |
C10—C11—C12—C13 | 0.1 (3) | C26—C27—C28—C29 | 55.9 (3) |
C16—O3—C13—C12 | 179.3 (2) | N2—C24—C29—C28 | 178.1 (2) |
C16—O3—C13—C14 | −1.9 (3) | C25—C24—C29—C28 | 54.5 (3) |
C11—C12—C13—O3 | 179.89 (19) | C27—C28—C29—C24 | −54.3 (3) |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register