Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680400786X/cv6293sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680400786X/cv6293Isup2.hkl |
CCDC reference: 239134
Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: MolEN (Fair, 1990); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ZORTEP97 (Zsolnai, 1997); software used to prepare material for publication: SHELXL97.
C26H42N2·H2O | Dx = 1.116 Mg m−3 |
Mr = 400.63 | Melting point: 403 K |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 25 reflections |
a = 6.999 (5) Å | θ = 10–15° |
b = 11.569 (5) Å | µ = 0.07 mm−1 |
c = 29.441 (10) Å | T = 293 K |
V = 2384 (2) Å3 | Plate, green |
Z = 4 | 0.4 × 0.4 × 0.2 mm |
F(000) = 888 |
Enraf-Nonius CAD-4 diffractometer | 1480 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.032 |
Graphite monochromator | θmax = 25.0°, θmin = 2.2° |
ω–2θ scans | h = −4→8 |
Absorption correction: ψ scan (North et al., 1968) | k = 0→13 |
Tmin = 0.974, Tmax = 0.987 | l = 0→34 |
3348 measured reflections | 2 standard reflections every 120 min |
2424 independent reflections | intensity decay: none |
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)] = 0.050 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.169 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.96 | w = 1/[σ2(Fo2) + (0.1226P)2] where P = (Fo2 + 2Fc2)/3 |
2424 reflections | (Δ/σ)max < 0.001 |
308 parameters | Δρmax = 0.24 e Å−3 |
2 restraints | Δρmin = −0.27 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. |
x | y | z | Uiso*/Ueq | ||
N17A | 0.8505 (6) | 0.1128 (3) | 0.08650 (11) | 0.0659 (10) | |
N23 | 0.2555 (6) | 0.1633 (3) | 0.39889 (10) | 0.0621 (10) | |
C1 | 0.3248 (6) | 0.1950 (3) | 0.27108 (14) | 0.0555 (10) | |
H1A | 0.2713 | 0.2516 | 0.2503 | 0.059 (11)* | |
H1B | 0.2833 | 0.1192 | 0.2610 | 0.081 (13)* | |
C2 | 0.2454 (7) | 0.2168 (3) | 0.31768 (13) | 0.0610 (11) | |
H2A | 0.1075 | 0.2089 | 0.3167 | 0.067 (13)* | |
H2B | 0.2744 | 0.2956 | 0.3265 | 0.077 (12)* | |
C3 | 0.3249 (6) | 0.1343 (3) | 0.35367 (13) | 0.0569 (10) | |
H3 | 0.2816 | 0.0559 | 0.3463 | 0.073 (12)* | |
C4 | 0.5403 (6) | 0.1359 (4) | 0.35174 (13) | 0.0639 (12) | |
H4A | 0.5850 | 0.2086 | 0.3642 | 0.072 (12)* | |
H4B | 0.5888 | 0.0744 | 0.3710 | 0.075 (13)* | |
C5 | 0.6234 (6) | 0.1214 (3) | 0.30484 (13) | 0.0525 (10) | |
C6 | 0.7564 (6) | 0.0411 (3) | 0.29548 (14) | 0.0586 (11) | |
H6 | 0.7901 | −0.0089 | 0.3189 | 0.110 (18)* | |
C7 | 0.8538 (6) | 0.0248 (3) | 0.25154 (13) | 0.0570 (11) | |
H7A | 0.8119 | −0.0477 | 0.2384 | 0.066 (12)* | |
H7B | 0.9902 | 0.0191 | 0.2569 | 0.066 (12)* | |
C8 | 0.8171 (6) | 0.1222 (3) | 0.21725 (12) | 0.0508 (9) | |
H8 | 0.8982 | 0.1882 | 0.2252 | 0.059 (11)* | |
C9 | 0.6072 (6) | 0.1602 (3) | 0.22002 (12) | 0.0480 (9) | |
H9 | 0.5312 | 0.0911 | 0.2135 | 0.052 (10)* | |
C10 | 0.5461 (6) | 0.2007 (3) | 0.26795 (12) | 0.0486 (9) | |
C11 | 0.5589 (7) | 0.2472 (3) | 0.18244 (12) | 0.0574 (11) | |
H11A | 0.4231 | 0.2637 | 0.1833 | 0.078 (14)* | |
H11B | 0.6266 | 0.3188 | 0.1882 | 0.058 (11)* | |
C12 | 0.6108 (7) | 0.2040 (3) | 0.13559 (14) | 0.0629 (12) | |
H12A | 0.5797 | 0.2632 | 0.1135 | 0.094 (16)* | |
H12B | 0.5341 | 0.1364 | 0.1287 | 0.067 (12)* | |
C13 | 0.8209 (7) | 0.1728 (3) | 0.13103 (14) | 0.0581 (10) | |
C14 | 0.8681 (6) | 0.0825 (3) | 0.16815 (13) | 0.0557 (11) | |
H14 | 0.7845 | 0.0165 | 0.1619 | 0.041 (9)* | |
C15 | 1.0721 (8) | 0.0361 (4) | 0.16355 (15) | 0.0749 (14) | |
H15A | 1.1627 | 0.0985 | 0.1681 | 0.108 (19)* | |
H15B | 1.0951 | −0.0221 | 0.1866 | 0.067 (12)* | |
C16 | 1.1006 (8) | −0.0160 (4) | 0.11703 (15) | 0.0787 (14) | |
H16A | 1.2335 | −0.0380 | 0.1134 | 0.110 (18)* | |
H16B | 1.0235 | −0.0854 | 0.1144 | 0.107 (19)* | |
C17 | 1.0459 (8) | 0.0676 (4) | 0.07990 (15) | 0.0742 (13) | |
H17A | 1.1356 | 0.1315 | 0.0796 | 0.056 (11)* | |
H17B | 1.0536 | 0.0289 | 0.0507 | 0.098 (16)* | |
C18 | 0.9458 (8) | 0.2818 (3) | 0.13523 (16) | 0.0768 (14) | |
H18A | 1.0774 | 0.2616 | 0.1306 | 0.115* | |
H18B | 0.9305 | 0.3146 | 0.1650 | 0.115* | |
H18C | 0.9075 | 0.3373 | 0.1127 | 0.115* | |
C19 | 0.6135 (7) | 0.3247 (3) | 0.27746 (14) | 0.0666 (12) | |
H19A | 0.5763 | 0.3467 | 0.3076 | 0.100* | |
H19B | 0.5563 | 0.3764 | 0.2559 | 0.100* | |
H19C | 0.7501 | 0.3284 | 0.2748 | 0.100* | |
C20 | 0.7962 (9) | 0.1813 (4) | 0.04639 (15) | 0.0824 (16) | |
H20A | 0.9004 | 0.2332 | 0.0389 | 0.090 (17)* | |
H20B | 0.6860 | 0.2283 | 0.0540 | 0.112 (19)* | |
C21 | 0.7499 (9) | 0.1108 (5) | 0.00561 (17) | 0.0924 (16) | |
H21 | 0.6724 | 0.0465 | 0.0103 | 0.12 (2)* | |
C22 | 0.8049 (11) | 0.1288 (6) | −0.0351 (2) | 0.111 (2) | |
H22A | 0.8826 | 0.1918 | −0.0417 | 0.67 (15)* | |
H22B | 0.7673 | 0.0789 | −0.0582 | 0.23 (5)* | |
C24 | 0.0437 (8) | 0.1544 (4) | 0.40381 (15) | 0.0792 (15) | |
H24A | −0.0028 | 0.0807 | 0.3926 | 0.095 (16)* | |
H24B | −0.0204 | 0.2163 | 0.3877 | 0.100 (17)* | |
C25 | 0.0142 (11) | 0.1650 (5) | 0.4549 (2) | 0.110 (2) | |
H25A | −0.1020 | 0.1260 | 0.4643 | 0.079 (15)* | |
H25B | 0.0074 | 0.2454 | 0.4640 | 0.17 (3)* | |
C26 | 0.1939 (10) | 0.1049 (8) | 0.4754 (2) | 0.119 (2) | |
H26A | 0.2494 | 0.1520 | 0.4993 | 0.17 (3)* | |
H26B | 0.1611 | 0.0299 | 0.4879 | 0.22 (5)* | |
C27 | 0.3335 (8) | 0.0921 (4) | 0.43551 (16) | 0.0801 (14) | |
H27A | 0.4599 | 0.1188 | 0.4440 | 0.087 (16)* | |
H27B | 0.3423 | 0.0119 | 0.4261 | 0.107 (18)* | |
O1W | 0.4175 (7) | 0.4010 (4) | 0.41677 (18) | 0.0998 (12) | |
H1W | 0.381 (19) | 0.367 (9) | 0.394 (2) | 0.30 (7)* | |
H2W | 0.291 (5) | 0.381 (5) | 0.4288 (17) | 0.11 (2)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
N17A | 0.076 (3) | 0.0587 (16) | 0.063 (2) | 0.0124 (19) | 0.002 (2) | 0.0004 (15) |
N23 | 0.066 (3) | 0.0642 (18) | 0.057 (2) | −0.0011 (18) | 0.0073 (18) | 0.0026 (15) |
C1 | 0.049 (3) | 0.0551 (19) | 0.063 (3) | 0.0059 (18) | −0.007 (2) | −0.0063 (18) |
C2 | 0.058 (3) | 0.060 (2) | 0.065 (3) | 0.0097 (19) | −0.003 (2) | −0.0007 (18) |
C3 | 0.054 (3) | 0.057 (2) | 0.060 (3) | −0.0014 (19) | −0.001 (2) | −0.0027 (17) |
C4 | 0.059 (3) | 0.070 (2) | 0.062 (3) | 0.005 (2) | −0.014 (2) | −0.001 (2) |
C5 | 0.037 (3) | 0.0566 (18) | 0.064 (3) | −0.0038 (17) | −0.0051 (18) | −0.0051 (17) |
C6 | 0.054 (3) | 0.0601 (19) | 0.062 (3) | 0.001 (2) | −0.005 (2) | 0.0064 (19) |
C7 | 0.049 (3) | 0.0542 (19) | 0.068 (3) | 0.0104 (19) | −0.009 (2) | 0.0015 (17) |
C8 | 0.053 (3) | 0.0439 (15) | 0.055 (2) | 0.0017 (17) | −0.0120 (18) | −0.0019 (15) |
C9 | 0.041 (3) | 0.0463 (15) | 0.057 (2) | 0.0004 (16) | −0.0054 (17) | 0.0020 (15) |
C10 | 0.047 (3) | 0.0439 (15) | 0.055 (2) | 0.0007 (16) | −0.0059 (18) | −0.0047 (15) |
C11 | 0.058 (3) | 0.0549 (19) | 0.060 (3) | 0.014 (2) | −0.004 (2) | 0.0022 (17) |
C12 | 0.065 (3) | 0.062 (2) | 0.062 (3) | 0.013 (2) | −0.005 (2) | 0.0056 (19) |
C13 | 0.066 (3) | 0.0477 (17) | 0.061 (3) | 0.0059 (19) | −0.006 (2) | 0.0058 (16) |
C14 | 0.062 (3) | 0.0467 (16) | 0.059 (2) | 0.0008 (18) | −0.001 (2) | 0.0012 (15) |
C15 | 0.075 (4) | 0.076 (3) | 0.074 (3) | 0.024 (3) | 0.008 (2) | 0.011 (2) |
C16 | 0.076 (4) | 0.080 (3) | 0.080 (3) | 0.027 (3) | 0.011 (3) | 0.004 (2) |
C17 | 0.076 (4) | 0.081 (3) | 0.066 (3) | 0.012 (3) | 0.012 (3) | 0.000 (2) |
C18 | 0.091 (4) | 0.054 (2) | 0.086 (3) | −0.008 (2) | −0.015 (3) | 0.009 (2) |
C19 | 0.071 (3) | 0.0474 (17) | 0.081 (3) | −0.0054 (19) | −0.009 (2) | −0.0141 (18) |
C20 | 0.103 (5) | 0.083 (3) | 0.061 (3) | 0.020 (3) | −0.004 (3) | 0.012 (2) |
C21 | 0.102 (5) | 0.097 (3) | 0.079 (4) | −0.008 (4) | −0.014 (3) | 0.005 (3) |
C22 | 0.140 (6) | 0.136 (4) | 0.059 (3) | 0.026 (5) | −0.001 (4) | 0.006 (3) |
C24 | 0.091 (5) | 0.070 (3) | 0.077 (3) | 0.002 (3) | 0.013 (3) | 0.003 (2) |
C25 | 0.128 (6) | 0.106 (4) | 0.096 (4) | −0.003 (4) | 0.031 (4) | 0.005 (3) |
C26 | 0.087 (5) | 0.182 (7) | 0.088 (4) | −0.006 (5) | 0.008 (4) | 0.009 (5) |
C27 | 0.067 (4) | 0.095 (3) | 0.079 (3) | 0.001 (3) | −0.009 (3) | 0.014 (3) |
O1W | 0.075 (3) | 0.099 (2) | 0.125 (3) | −0.009 (2) | −0.015 (3) | −0.013 (2) |
N17A—C20 | 1.472 (5) | C13—C18 | 1.540 (6) |
N17A—C17 | 1.477 (6) | C13—C14 | 1.547 (5) |
N17A—C13 | 1.498 (5) | C14—C15 | 1.532 (6) |
N23—C3 | 1.457 (5) | C14—H14 | 0.9800 |
N23—C27 | 1.462 (5) | C15—C16 | 1.510 (6) |
N23—C24 | 1.493 (6) | C15—H15A | 0.9700 |
C1—C2 | 1.501 (6) | C15—H15B | 0.9700 |
C1—C10 | 1.553 (6) | C16—C17 | 1.510 (6) |
C1—H1A | 0.9700 | C16—H16A | 0.9700 |
C1—H1B | 0.9700 | C16—H16B | 0.9700 |
C2—C3 | 1.531 (5) | C17—H17A | 0.9700 |
C2—H2A | 0.9700 | C17—H17B | 0.9700 |
C2—H2B | 0.9700 | C18—H18A | 0.9600 |
C3—C4 | 1.509 (6) | C18—H18B | 0.9600 |
C3—H3 | 0.9800 | C18—H18C | 0.9600 |
C4—C5 | 1.508 (5) | C19—H19A | 0.9600 |
C4—H4A | 0.9700 | C19—H19B | 0.9600 |
C4—H4B | 0.9700 | C19—H19C | 0.9600 |
C5—C6 | 1.344 (5) | C20—C21 | 1.487 (7) |
C5—C10 | 1.521 (5) | C20—H20A | 0.9700 |
C6—C7 | 1.474 (6) | C20—H20B | 0.9700 |
C6—H6 | 0.9300 | C21—C22 | 1.276 (7) |
C7—C8 | 1.534 (5) | C21—H21 | 0.9300 |
C7—H7A | 0.9700 | C22—H22A | 0.9300 |
C7—H7B | 0.9700 | C22—H22B | 0.9300 |
C8—C9 | 1.535 (6) | C24—C25 | 1.522 (7) |
C8—C14 | 1.558 (5) | C24—H24A | 0.9700 |
C8—H8 | 0.9800 | C24—H24B | 0.9700 |
C9—C11 | 1.533 (5) | C25—C26 | 1.559 (8) |
C9—C10 | 1.547 (5) | C25—H25A | 0.9700 |
C9—H9 | 0.9800 | C25—H25B | 0.9700 |
C10—C19 | 1.535 (5) | C26—C27 | 1.535 (8) |
C11—C12 | 1.511 (6) | C26—H26A | 0.9700 |
C11—H11A | 0.9700 | C26—H26B | 0.9700 |
C11—H11B | 0.9700 | C27—H27A | 0.9700 |
C12—C13 | 1.520 (6) | C27—H27B | 0.9700 |
C12—H12A | 0.9700 | O1W—H1W | 0.81 (2) |
C12—H12B | 0.9700 | O1W—H2W | 0.98 (2) |
C20—N17A—C17 | 108.9 (4) | C12—C13—C14 | 107.7 (3) |
C20—N17A—C13 | 114.6 (3) | C18—C13—C14 | 112.0 (3) |
C17—N17A—C13 | 114.0 (3) | C15—C14—C13 | 111.9 (3) |
C3—N23—C27 | 114.8 (4) | C15—C14—C8 | 113.5 (3) |
C3—N23—C24 | 113.8 (3) | C13—C14—C8 | 114.1 (3) |
C27—N23—C24 | 105.1 (4) | C15—C14—H14 | 105.5 |
C2—C1—C10 | 114.6 (3) | C13—C14—H14 | 105.5 |
C2—C1—H1A | 108.6 | C8—C14—H14 | 105.5 |
C10—C1—H1A | 108.6 | C16—C15—C14 | 110.1 (4) |
C2—C1—H1B | 108.6 | C16—C15—H15A | 109.6 |
C10—C1—H1B | 108.6 | C14—C15—H15A | 109.6 |
H1A—C1—H1B | 107.6 | C16—C15—H15B | 109.6 |
C1—C2—C3 | 113.2 (3) | C14—C15—H15B | 109.6 |
C1—C2—H2A | 108.9 | H15A—C15—H15B | 108.2 |
C3—C2—H2A | 108.9 | C17—C16—C15 | 111.5 (4) |
C1—C2—H2B | 108.9 | C17—C16—H16A | 109.3 |
C3—C2—H2B | 108.9 | C15—C16—H16A | 109.3 |
H2A—C2—H2B | 107.8 | C17—C16—H16B | 109.3 |
N23—C3—C4 | 111.4 (4) | C15—C16—H16B | 109.3 |
N23—C3—C2 | 111.6 (3) | H16A—C16—H16B | 108.0 |
C4—C3—C2 | 109.3 (4) | N17A—C17—C16 | 111.5 (4) |
N23—C3—H3 | 108.2 | N17A—C17—H17A | 109.3 |
C4—C3—H3 | 108.2 | C16—C17—H17A | 109.3 |
C2—C3—H3 | 108.2 | N17A—C17—H17B | 109.3 |
C5—C4—C3 | 114.7 (3) | C16—C17—H17B | 109.3 |
C5—C4—H4A | 108.6 | H17A—C17—H17B | 108.0 |
C3—C4—H4A | 108.6 | C13—C18—H18A | 109.5 |
C5—C4—H4B | 108.6 | C13—C18—H18B | 109.5 |
C3—C4—H4B | 108.6 | H18A—C18—H18B | 109.5 |
H4A—C4—H4B | 107.6 | C13—C18—H18C | 109.5 |
C6—C5—C4 | 122.1 (4) | H18A—C18—H18C | 109.5 |
C6—C5—C10 | 121.1 (4) | H18B—C18—H18C | 109.5 |
C4—C5—C10 | 116.8 (3) | C10—C19—H19A | 109.5 |
C5—C6—C7 | 126.0 (4) | C10—C19—H19B | 109.5 |
C5—C6—H6 | 117.0 | H19A—C19—H19B | 109.5 |
C7—C6—H6 | 117.0 | C10—C19—H19C | 109.5 |
C6—C7—C8 | 114.0 (3) | H19A—C19—H19C | 109.5 |
C6—C7—H7A | 108.8 | H19B—C19—H19C | 109.5 |
C8—C7—H7A | 108.8 | N17A—C20—C21 | 114.1 (4) |
C6—C7—H7B | 108.8 | N17A—C20—H20A | 108.7 |
C8—C7—H7B | 108.8 | C21—C20—H20A | 108.7 |
H7A—C7—H7B | 107.6 | N17A—C20—H20B | 108.7 |
C7—C8—C9 | 109.6 (3) | C21—C20—H20B | 108.7 |
C7—C8—C14 | 110.9 (3) | H20A—C20—H20B | 107.6 |
C9—C8—C14 | 110.7 (3) | C22—C21—C20 | 127.1 (6) |
C7—C8—H8 | 108.5 | C22—C21—H21 | 116.5 |
C9—C8—H8 | 108.5 | C20—C21—H21 | 116.5 |
C14—C8—H8 | 108.5 | C21—C22—H22A | 120.0 |
C11—C9—C8 | 111.2 (3) | C21—C22—H22B | 120.0 |
C11—C9—C10 | 113.5 (3) | H22A—C22—H22B | 120.0 |
C8—C9—C10 | 113.6 (3) | N23—C24—C25 | 103.0 (5) |
C11—C9—H9 | 106.0 | N23—C24—H24A | 111.2 |
C8—C9—H9 | 106.0 | C25—C24—H24A | 111.2 |
C10—C9—H9 | 106.0 | N23—C24—H24B | 111.2 |
C5—C10—C19 | 108.9 (3) | C25—C24—H24B | 111.2 |
C5—C10—C9 | 111.7 (3) | H24A—C24—H24B | 109.1 |
C19—C10—C9 | 111.4 (3) | C24—C25—C26 | 103.7 (5) |
C5—C10—C1 | 106.7 (3) | C24—C25—H25A | 111.0 |
C19—C10—C1 | 109.6 (3) | C26—C25—H25A | 111.0 |
C9—C10—C1 | 108.5 (3) | C24—C25—H25B | 111.0 |
C12—C11—C9 | 112.9 (3) | C26—C25—H25B | 111.0 |
C12—C11—H11A | 109.0 | H25A—C25—H25B | 109.0 |
C9—C11—H11A | 109.0 | C27—C26—C25 | 105.1 (5) |
C12—C11—H11B | 109.0 | C27—C26—H26A | 110.7 |
C9—C11—H11B | 109.0 | C25—C26—H26A | 110.7 |
H11A—C11—H11B | 107.8 | C27—C26—H26B | 110.7 |
C11—C12—C13 | 113.0 (4) | C25—C26—H26B | 110.7 |
C11—C12—H12A | 109.0 | H26A—C26—H26B | 108.8 |
C13—C12—H12A | 109.0 | N23—C27—C26 | 105.8 (5) |
C11—C12—H12B | 109.0 | N23—C27—H27A | 110.6 |
C13—C12—H12B | 109.0 | C26—C27—H27A | 110.6 |
H12A—C12—H12B | 107.8 | N23—C27—H27B | 110.6 |
N17A—C13—C12 | 108.7 (3) | C26—C27—H27B | 110.6 |
N17A—C13—C18 | 111.8 (4) | H27A—C27—H27B | 108.7 |
C12—C13—C18 | 110.3 (3) | H1W—O1W—H2W | 84 (9) |
N17A—C13—C14 | 106.0 (3) | ||
C10—C1—C2—C3 | −56.7 (5) | C17—N17A—C13—C12 | −174.3 (3) |
C27—N23—C3—C4 | −54.4 (5) | C20—N17A—C13—C18 | −62.9 (5) |
C24—N23—C3—C4 | −175.6 (4) | C17—N17A—C13—C18 | 63.6 (4) |
C27—N23—C3—C2 | −176.8 (4) | C20—N17A—C13—C14 | 174.8 (4) |
C24—N23—C3—C2 | 62.0 (5) | C17—N17A—C13—C14 | −58.7 (4) |
C1—C2—C3—N23 | 175.8 (4) | C11—C12—C13—N17A | 170.5 (3) |
C1—C2—C3—C4 | 52.2 (5) | C11—C12—C13—C18 | −66.5 (4) |
N23—C3—C4—C5 | −172.7 (3) | C11—C12—C13—C14 | 56.1 (4) |
C2—C3—C4—C5 | −49.0 (5) | N17A—C13—C14—C15 | 58.0 (4) |
C3—C4—C5—C6 | −127.6 (4) | C12—C13—C14—C15 | 174.3 (3) |
C3—C4—C5—C10 | 51.1 (5) | C18—C13—C14—C15 | −64.2 (4) |
C4—C5—C6—C7 | −176.2 (4) | N17A—C13—C14—C8 | −171.4 (3) |
C10—C5—C6—C7 | 5.2 (6) | C12—C13—C14—C8 | −55.1 (4) |
C5—C6—C7—C8 | 9.9 (6) | C18—C13—C14—C8 | 66.4 (5) |
C6—C7—C8—C9 | −39.7 (4) | C7—C8—C14—C15 | −54.5 (4) |
C6—C7—C8—C14 | −162.2 (4) | C9—C8—C14—C15 | −176.4 (3) |
C7—C8—C9—C11 | −173.2 (3) | C7—C8—C14—C13 | 175.7 (4) |
C14—C8—C9—C11 | −50.6 (4) | C9—C8—C14—C13 | 53.8 (4) |
C7—C8—C9—C10 | 57.3 (4) | C13—C14—C15—C16 | −57.3 (5) |
C14—C8—C9—C10 | 179.9 (3) | C8—C14—C15—C16 | 171.8 (3) |
C6—C5—C10—C19 | −112.0 (4) | C14—C15—C16—C17 | 53.2 (6) |
C4—C5—C10—C19 | 69.4 (4) | C20—N17A—C17—C16 | −172.6 (4) |
C6—C5—C10—C9 | 11.4 (5) | C13—N17A—C17—C16 | 58.0 (4) |
C4—C5—C10—C9 | −167.2 (3) | C15—C16—C17—N17A | −53.3 (6) |
C6—C5—C10—C1 | 129.8 (4) | C17—N17A—C20—C21 | 74.5 (6) |
C4—C5—C10—C1 | −48.8 (4) | C13—N17A—C20—C21 | −156.4 (5) |
C11—C9—C10—C5 | −171.2 (3) | N17A—C20—C21—C22 | −135.3 (6) |
C8—C9—C10—C5 | −42.9 (4) | C3—N23—C24—C25 | 169.2 (4) |
C11—C9—C10—C19 | −49.2 (4) | C27—N23—C24—C25 | 42.8 (5) |
C8—C9—C10—C19 | 79.1 (4) | N23—C24—C25—C26 | −33.8 (6) |
C11—C9—C10—C1 | 71.5 (4) | C24—C25—C26—C27 | 13.6 (7) |
C8—C9—C10—C1 | −160.3 (3) | C3—N23—C27—C26 | −159.8 (5) |
C2—C1—C10—C5 | 51.7 (4) | C24—N23—C27—C26 | −34.0 (6) |
C2—C1—C10—C19 | −66.0 (4) | C25—C26—C27—N23 | 12.1 (7) |
C2—C1—C10—C9 | 172.3 (3) | H8—C8—C9—H9 | −177.0 |
C8—C9—C11—C12 | 53.3 (4) | H14—C14—C13—C18 | −178.3 |
C10—C9—C11—C12 | −177.2 (3) | H9—C9—C10—C19 | −165.0 |
C9—C11—C12—C13 | −57.3 (5) | C19—C10—C13—C18 | 12.4 (3) |
C20—N17A—C13—C12 | 59.2 (5) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W···N23 | 0.81 (8) | 2.52 (10) | 3.021 (5) | 121 (10) |