Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804001606/wn6211sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804001606/wn6211Isup2.hkl |
CCDC reference: 234917
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.003 Å
- R factor = 0.046
- wR factor = 0.083
- Data-to-parameter ratio = 14.1
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for O1 - C27 = 9.02 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C4 - C5 = 7.19 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C4 - C13 = 7.30 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C21 - C26 = 8.15 su
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 46 Perc. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.57 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C8 - C9 = 6.78 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C9 - C10 = 6.44 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C15 - C16 = 6.62 su PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C30
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: P3 (Siemens, 1989); cell refinement: P3; data reduction: XDISK and XPREP (Siemens, 1991); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1991); software used to prepare material for publication: WinGX (Farrugia, 1999).
C25H22N3O2+·Cl−·C2H4O2 | F(000) = 2064 |
Mr = 491.96 | Dx = 1.326 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 36 reflections |
a = 21.224 (7) Å | θ = 12.0–13.0° |
b = 15.830 (4) Å | µ = 0.19 mm−1 |
c = 15.550 (5) Å | T = 293 K |
β = 109.42 (3)° | Plate, colourless |
V = 4927 (3) Å3 | 0.5 × 0.2 × 0.15 mm |
Z = 8 |
Siemens P3/PC diffractometer | Rint = 0.054 |
2θ/θ scans | θmax = 25.5°, θmin = 2.4° |
Absorption correction: integration (XPREP; Siemens, 1991) | h = −25→24 |
Tmin = 0.951, Tmax = 0.964 | k = 0→19 |
4692 measured reflections | l = 0→18 |
4509 independent reflections | 2 standard reflections every 98 reflections |
2075 reflections with I > 2σ(I) | intensity decay: 1% |
Refinement on F2 | H-atom parameters constrained |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.02P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.046 | (Δ/σ)max = 0.001 |
wR(F2) = 0.083 | Δρmax = 0.25 e Å−3 |
S = 0.99 | Δρmin = −0.14 e Å−3 |
4509 reflections | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
320 parameters | Extinction coefficient: 0.0054 (3) |
0 restraints |
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. |
x | y | z | Uiso*/Ueq | ||
Cl1 | 0.78888 (2) | 0.57891 (4) | 0.07996 (4) | 0.07035 (19) | |
O1 | 0.52368 (6) | 0.05930 (9) | 0.15583 (12) | 0.0764 (5) | |
O2 | 0.61371 (6) | 0.33156 (8) | 0.24295 (10) | 0.0602 (4) | |
N1 | 0.54246 (7) | 0.47139 (10) | 0.16173 (12) | 0.0522 (5) | |
H1 | 0.5822 | 0.4647 | 0.1997 | 0.063* | |
N2 | 0.51565 (8) | 0.54772 (11) | 0.13116 (12) | 0.0578 (5) | |
C3 | 0.45413 (9) | 0.53496 (12) | 0.07730 (14) | 0.0461 (5) | |
C4 | 0.44102 (8) | 0.44439 (12) | 0.06988 (13) | 0.0392 (5) | |
C5 | 0.39070 (9) | 0.39390 (12) | 0.02176 (13) | 0.0426 (5) | |
H5 | 0.3514 | 0.418 | −0.0165 | 0.051* | |
N6 | 0.39588 (6) | 0.30909 (9) | 0.02780 (10) | 0.0418 (4) | |
C7 | 0.45385 (8) | 0.26888 (12) | 0.08495 (13) | 0.0428 (5) | |
C8 | 0.45707 (8) | 0.18137 (12) | 0.09005 (14) | 0.0494 (6) | |
H8 | 0.4211 | 0.1483 | 0.0564 | 0.059* | |
C9 | 0.51461 (9) | 0.14502 (12) | 0.14590 (15) | 0.0551 (6) | |
C10 | 0.56977 (8) | 0.19166 (13) | 0.19870 (14) | 0.0534 (6) | |
H10 | 0.6084 | 0.165 | 0.2356 | 0.064* | |
C11 | 0.56514 (8) | 0.27722 (13) | 0.19435 (14) | 0.0491 (6) | |
C12 | 0.50781 (8) | 0.31878 (12) | 0.13738 (13) | 0.0421 (5) | |
C13 | 0.50044 (8) | 0.40734 (12) | 0.12649 (12) | 0.0425 (5) | |
C14 | 0.41255 (10) | 0.60742 (12) | 0.03408 (14) | 0.0509 (6) | |
C15 | 0.34849 (11) | 0.59737 (15) | −0.02688 (17) | 0.0746 (8) | |
H15 | 0.3307 | 0.5435 | −0.0418 | 0.089* | |
C16 | 0.31062 (14) | 0.66828 (17) | −0.0659 (2) | 0.0985 (10) | |
H16 | 0.2676 | 0.6611 | −0.1069 | 0.118* | |
C17 | 0.33542 (16) | 0.74707 (18) | −0.04501 (19) | 0.1006 (10) | |
H17 | 0.3092 | 0.7938 | −0.0704 | 0.121* | |
C18 | 0.39990 (15) | 0.75807 (16) | 0.0142 (2) | 0.0951 (9) | |
H18 | 0.4176 | 0.8121 | 0.0278 | 0.114* | |
C19 | 0.43808 (12) | 0.68794 (14) | 0.05329 (17) | 0.0723 (7) | |
H19 | 0.4815 | 0.6954 | 0.093 | 0.087* | |
C20 | 0.33989 (8) | 0.25721 (13) | −0.03431 (14) | 0.0501 (6) | |
H20A | 0.3296 | 0.2115 | 0.0003 | 0.06* | |
H20B | 0.3004 | 0.2923 | −0.0575 | 0.06* | |
C21 | 0.35679 (9) | 0.22112 (13) | −0.11277 (15) | 0.0500 (6) | |
C22 | 0.34953 (10) | 0.13642 (14) | −0.13350 (18) | 0.0663 (7) | |
H22 | 0.3358 | 0.0999 | −0.0964 | 0.08* | |
C23 | 0.36238 (12) | 0.10501 (17) | −0.2086 (2) | 0.0867 (9) | |
H23 | 0.3588 | 0.0474 | −0.2211 | 0.104* | |
C24 | 0.38042 (14) | 0.1592 (2) | −0.2642 (2) | 0.0973 (10) | |
H24 | 0.3859 | 0.1384 | −0.3172 | 0.117* | |
C25 | 0.39050 (14) | 0.2416 (2) | −0.2448 (2) | 0.0999 (10) | |
H25 | 0.4057 | 0.2769 | −0.2815 | 0.12* | |
C26 | 0.37780 (11) | 0.27301 (16) | −0.16909 (17) | 0.0747 (8) | |
H26 | 0.3836 | 0.3304 | −0.1559 | 0.09* | |
C27 | 0.46960 (11) | 0.00521 (14) | 0.1119 (2) | 0.0975 (10) | |
H27A | 0.4829 | −0.0524 | 0.1267 | 0.117* | |
H27B | 0.4566 | 0.013 | 0.0471 | 0.117* | |
H27C | 0.4326 | 0.0183 | 0.132 | 0.117* | |
C28 | 0.67716 (9) | 0.29728 (14) | 0.29535 (17) | 0.0727 (8) | |
H28A | 0.7046 | 0.3411 | 0.3319 | 0.087* | |
H28B | 0.6986 | 0.2744 | 0.2551 | 0.087* | |
H28C | 0.6709 | 0.2534 | 0.3343 | 0.087* | |
O3 | 0.67917 (8) | 0.51291 (11) | 0.20757 (14) | 0.0959 (6) | |
O4 | 0.77065 (7) | 0.58612 (11) | 0.26118 (12) | 0.0974 (6) | |
H4 | 0.7777 | 0.5785 | 0.2024 | 0.117* | |
C29 | 0.71576 (16) | 0.5512 (2) | 0.3610 (2) | 0.1322 (12) | |
H29A | 0.6861 | 0.5076 | 0.3673 | 0.159* | |
H29B | 0.6994 | 0.6052 | 0.372 | 0.159* | |
H29C | 0.7595 | 0.542 | 0.4043 | 0.159* | |
C30 | 0.71908 (12) | 0.54928 (16) | 0.2716 (2) | 0.0733 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cl1 | 0.0496 (3) | 0.0676 (4) | 0.0956 (5) | 0.0003 (3) | 0.0265 (3) | 0.0097 (4) |
O1 | 0.0492 (8) | 0.0414 (9) | 0.1224 (14) | −0.0013 (7) | 0.0068 (9) | 0.0094 (9) |
O2 | 0.0319 (7) | 0.0580 (9) | 0.0782 (11) | 0.0007 (7) | 0.0015 (7) | 0.0014 (8) |
N1 | 0.0373 (8) | 0.0457 (10) | 0.0661 (12) | −0.0100 (8) | 0.0072 (8) | −0.0025 (9) |
N2 | 0.0491 (10) | 0.0451 (11) | 0.0790 (13) | −0.0058 (8) | 0.0211 (9) | −0.0047 (10) |
C3 | 0.0439 (11) | 0.0435 (12) | 0.0564 (14) | −0.0037 (10) | 0.0241 (10) | −0.0019 (11) |
C4 | 0.0277 (9) | 0.0464 (12) | 0.0444 (12) | −0.0008 (9) | 0.0133 (9) | −0.0029 (10) |
C5 | 0.0366 (10) | 0.0448 (12) | 0.0455 (13) | 0.0057 (9) | 0.0124 (9) | 0.0069 (10) |
N6 | 0.0306 (8) | 0.0373 (9) | 0.0521 (11) | −0.0008 (7) | 0.0064 (7) | 0.0027 (8) |
C7 | 0.0312 (10) | 0.0485 (12) | 0.0464 (13) | 0.0006 (9) | 0.0100 (9) | 0.0037 (10) |
C8 | 0.0326 (10) | 0.0405 (12) | 0.0657 (15) | −0.0042 (9) | 0.0038 (10) | 0.0058 (11) |
C9 | 0.0476 (12) | 0.0374 (12) | 0.0808 (17) | 0.0036 (10) | 0.0220 (12) | 0.0115 (12) |
C10 | 0.0307 (10) | 0.0494 (13) | 0.0723 (16) | 0.0024 (10) | 0.0065 (10) | 0.0143 (12) |
C11 | 0.0325 (10) | 0.0547 (14) | 0.0584 (14) | −0.0045 (10) | 0.0128 (10) | 0.0041 (11) |
C12 | 0.0294 (9) | 0.0499 (13) | 0.0456 (13) | −0.0002 (10) | 0.0105 (9) | 0.0020 (10) |
C13 | 0.0375 (9) | 0.0498 (13) | 0.0436 (13) | −0.0060 (10) | 0.0180 (9) | −0.0042 (10) |
C14 | 0.0618 (12) | 0.0445 (12) | 0.0565 (14) | 0.0087 (11) | 0.0330 (11) | 0.0119 (11) |
C15 | 0.0795 (16) | 0.0482 (14) | 0.0855 (18) | 0.0089 (13) | 0.0135 (14) | 0.0212 (13) |
C16 | 0.0922 (19) | 0.089 (2) | 0.102 (2) | 0.0238 (18) | 0.0153 (16) | 0.0285 (19) |
C17 | 0.145 (3) | 0.0641 (18) | 0.095 (2) | 0.0338 (18) | 0.043 (2) | 0.0234 (17) |
C18 | 0.142 (2) | 0.0439 (15) | 0.111 (2) | 0.0070 (17) | 0.057 (2) | −0.0003 (16) |
C19 | 0.0925 (16) | 0.0417 (14) | 0.088 (2) | 0.0008 (13) | 0.0378 (15) | −0.0061 (13) |
C20 | 0.0313 (10) | 0.0496 (13) | 0.0620 (15) | −0.0048 (9) | 0.0058 (10) | −0.0004 (11) |
C21 | 0.0341 (10) | 0.0441 (13) | 0.0616 (15) | 0.0023 (9) | 0.0022 (10) | −0.0018 (12) |
C22 | 0.0513 (13) | 0.0439 (14) | 0.092 (2) | −0.0003 (11) | 0.0078 (13) | −0.0142 (13) |
C23 | 0.0730 (16) | 0.0578 (16) | 0.113 (2) | 0.0083 (13) | 0.0087 (16) | −0.0314 (17) |
C24 | 0.108 (2) | 0.105 (2) | 0.081 (2) | 0.0039 (19) | 0.0331 (17) | −0.0336 (19) |
C25 | 0.125 (2) | 0.096 (2) | 0.082 (2) | −0.0118 (19) | 0.0390 (18) | −0.0117 (19) |
C26 | 0.0926 (17) | 0.0571 (15) | 0.0657 (18) | −0.0019 (14) | 0.0147 (15) | −0.0073 (14) |
C27 | 0.0671 (16) | 0.0459 (14) | 0.165 (3) | 0.0044 (13) | 0.0197 (18) | 0.0078 (17) |
C28 | 0.0365 (11) | 0.0752 (16) | 0.0910 (19) | −0.0025 (12) | 0.0005 (12) | 0.0002 (15) |
O3 | 0.0662 (10) | 0.0992 (14) | 0.1188 (16) | −0.0259 (10) | 0.0264 (11) | −0.0148 (12) |
O4 | 0.0744 (10) | 0.1122 (14) | 0.1070 (14) | −0.0436 (11) | 0.0322 (10) | −0.0121 (12) |
C29 | 0.168 (3) | 0.130 (3) | 0.125 (3) | −0.023 (2) | 0.085 (2) | −0.014 (2) |
C30 | 0.0578 (14) | 0.0750 (18) | 0.091 (2) | −0.0101 (14) | 0.0293 (14) | −0.0068 (16) |
O1—C9 | 1.372 (2) | C17—H17 | 0.93 |
O1—C27 | 1.413 (2) | C18—C19 | 1.390 (3) |
O2—C11 | 1.362 (2) | C18—H18 | 0.93 |
O2—C28 | 1.429 (2) | C19—H19 | 0.93 |
N1—C13 | 1.341 (2) | C20—C21 | 1.495 (3) |
N1—N2 | 1.353 (2) | C20—H20A | 0.97 |
N1—H1 | 0.86 | C20—H20B | 0.97 |
N2—C3 | 1.312 (2) | C21—C22 | 1.376 (3) |
C3—C4 | 1.458 (3) | C21—C26 | 1.378 (3) |
C3—C14 | 1.467 (3) | C22—C23 | 1.377 (4) |
C4—C5 | 1.345 (2) | C22—H22 | 0.93 |
C4—C13 | 1.404 (2) | C23—C24 | 1.360 (4) |
C5—N6 | 1.348 (2) | C23—H23 | 0.93 |
C5—H5 | 0.93 | C24—C25 | 1.339 (4) |
N6—C7 | 1.408 (2) | C24—H24 | 0.93 |
N6—C20 | 1.502 (2) | C25—C26 | 1.385 (3) |
C7—C8 | 1.388 (3) | C25—H25 | 0.93 |
C7—C12 | 1.407 (2) | C26—H26 | 0.93 |
C8—C9 | 1.368 (2) | C27—H27A | 0.96 |
C8—H8 | 0.93 | C27—H27B | 0.96 |
C9—C10 | 1.397 (3) | C27—H27C | 0.96 |
C10—C11 | 1.358 (3) | C28—H28A | 0.96 |
C10—H10 | 0.93 | C28—H28B | 0.96 |
C11—C12 | 1.408 (2) | C28—H28C | 0.96 |
C12—C13 | 1.414 (3) | O3—C30 | 1.216 (3) |
C14—C19 | 1.378 (3) | O4—C30 | 1.297 (3) |
C14—C15 | 1.384 (3) | O4—H4 | 0.981 |
C15—C16 | 1.396 (3) | C29—C30 | 1.416 (4) |
C15—H15 | 0.93 | C29—H29A | 0.96 |
C16—C17 | 1.351 (4) | C29—H29B | 0.96 |
C16—H16 | 0.93 | C29—H29C | 0.96 |
C17—C18 | 1.383 (4) | ||
C9—O1—C27 | 118.94 (15) | C17—C18—H18 | 120.2 |
C11—O2—C28 | 118.18 (16) | C19—C18—H18 | 120.2 |
C13—N1—N2 | 112.76 (15) | C14—C19—C18 | 120.9 (2) |
C13—N1—H1 | 123.6 | C14—C19—H19 | 119.5 |
N2—N1—H1 | 123.6 | C18—C19—H19 | 119.5 |
C3—N2—N1 | 107.45 (15) | C21—C20—N6 | 112.36 (15) |
N2—C3—C4 | 108.99 (16) | C21—C20—H20A | 109.1 |
N2—C3—C14 | 119.45 (17) | N6—C20—H20A | 109.1 |
C4—C3—C14 | 131.52 (17) | C21—C20—H20B | 109.1 |
C5—C4—C13 | 118.83 (17) | N6—C20—H20B | 109.1 |
C5—C4—C3 | 136.40 (17) | H20A—C20—H20B | 107.9 |
C13—C4—C3 | 104.66 (15) | C22—C21—C26 | 117.8 (2) |
C4—C5—N6 | 121.47 (16) | C22—C21—C20 | 121.7 (2) |
C4—C5—H5 | 119.3 | C26—C21—C20 | 120.5 (2) |
N6—C5—H5 | 119.3 | C21—C22—C23 | 120.8 (3) |
C5—N6—C7 | 121.89 (15) | C21—C22—H22 | 119.6 |
C5—N6—C20 | 118.10 (14) | C23—C22—H22 | 119.6 |
C7—N6—C20 | 119.83 (15) | C24—C23—C22 | 119.2 (3) |
C8—C7—C12 | 120.81 (16) | C24—C23—H23 | 120.4 |
C8—C7—N6 | 120.22 (16) | C22—C23—H23 | 120.4 |
C12—C7—N6 | 118.96 (17) | C25—C24—C23 | 122.0 (3) |
C9—C8—C7 | 118.20 (17) | C25—C24—H24 | 119 |
C9—C8—H8 | 120.9 | C23—C24—H24 | 119 |
C7—C8—H8 | 120.9 | C24—C25—C26 | 118.6 (3) |
C8—C9—O1 | 123.34 (18) | C24—C25—H25 | 120.7 |
C8—C9—C10 | 123.22 (18) | C26—C25—H25 | 120.7 |
O1—C9—C10 | 113.44 (17) | C21—C26—C25 | 121.4 (2) |
C11—C10—C9 | 117.73 (17) | C21—C26—H26 | 119.3 |
C11—C10—H10 | 121.1 | C25—C26—H26 | 119.3 |
C9—C10—H10 | 121.1 | O1—C27—H27A | 109.5 |
C10—C11—O2 | 124.98 (17) | O1—C27—H27B | 109.5 |
C10—C11—C12 | 122.04 (18) | H27A—C27—H27B | 109.5 |
O2—C11—C12 | 112.98 (18) | O1—C27—H27C | 109.5 |
C7—C12—C11 | 117.97 (18) | H27A—C27—H27C | 109.5 |
C7—C12—C13 | 116.80 (16) | H27B—C27—H27C | 109.5 |
C11—C12—C13 | 125.21 (17) | O2—C28—H28A | 109.5 |
N1—C13—C4 | 106.08 (17) | O2—C28—H28B | 109.5 |
N1—C13—C12 | 131.94 (17) | H28A—C28—H28B | 109.5 |
C4—C13—C12 | 121.97 (16) | O2—C28—H28C | 109.5 |
C19—C14—C15 | 118.72 (19) | H28A—C28—H28C | 109.5 |
C19—C14—C3 | 119.38 (19) | H28B—C28—H28C | 109.5 |
C15—C14—C3 | 121.89 (19) | C30—O4—H4 | 117.2 |
C14—C15—C16 | 119.8 (2) | C30—C29—H29A | 109.5 |
C14—C15—H15 | 120.1 | C30—C29—H29B | 109.5 |
C16—C15—H15 | 120.1 | H29A—C29—H29B | 109.5 |
C17—C16—C15 | 121.0 (3) | C30—C29—H29C | 109.5 |
C17—C16—H16 | 119.5 | H29A—C29—H29C | 109.5 |
C15—C16—H16 | 119.5 | H29B—C29—H29C | 109.5 |
C16—C17—C18 | 119.8 (3) | O3—C30—O4 | 119.8 (3) |
C16—C17—H17 | 120.1 | O3—C30—C29 | 124.4 (3) |
C18—C17—H17 | 120.1 | O4—C30—C29 | 115.7 (3) |
C17—C18—C19 | 119.6 (2) | ||
C13—N1—N2—C3 | 2.2 (2) | N2—N1—C13—C4 | −1.3 (2) |
N1—N2—C3—C4 | −2.2 (2) | N2—N1—C13—C12 | 178.3 (2) |
N1—N2—C3—C14 | 179.86 (17) | C5—C4—C13—N1 | 176.79 (18) |
N2—C3—C4—C5 | −174.6 (2) | C3—C4—C13—N1 | −0.1 (2) |
C14—C3—C4—C5 | 3.0 (4) | C5—C4—C13—C12 | −2.8 (3) |
N2—C3—C4—C13 | 1.4 (2) | C3—C4—C13—C12 | −179.69 (18) |
C14—C3—C4—C13 | 179.1 (2) | C7—C12—C13—N1 | −176.2 (2) |
C13—C4—C5—N6 | 0.9 (3) | C11—C12—C13—N1 | 2.0 (4) |
C3—C4—C5—N6 | 176.5 (2) | C7—C12—C13—C4 | 3.3 (3) |
C4—C5—N6—C7 | 0.4 (3) | C11—C12—C13—C4 | −178.49 (19) |
C4—C5—N6—C20 | −174.67 (17) | N2—C3—C14—C19 | −2.2 (3) |
C5—N6—C7—C8 | 179.34 (19) | C4—C3—C14—C19 | −179.7 (2) |
C20—N6—C7—C8 | −5.7 (3) | N2—C3—C14—C15 | 176.7 (2) |
C5—N6—C7—C12 | 0.2 (3) | C4—C3—C14—C15 | −0.7 (4) |
C20—N6—C7—C12 | 175.12 (18) | C19—C14—C15—C16 | −1.4 (4) |
C12—C7—C8—C9 | −1.4 (3) | C3—C14—C15—C16 | 179.6 (2) |
N6—C7—C8—C9 | 179.46 (18) | C14—C15—C16—C17 | −0.1 (4) |
C7—C8—C9—O1 | −179.5 (2) | C15—C16—C17—C18 | 1.6 (5) |
C7—C8—C9—C10 | 0.8 (3) | C16—C17—C18—C19 | −1.5 (5) |
C27—O1—C9—C8 | −4.9 (4) | C15—C14—C19—C18 | 1.6 (4) |
C27—O1—C9—C10 | 174.8 (2) | C3—C14—C19—C18 | −179.4 (2) |
C8—C9—C10—C11 | 0.6 (3) | C17—C18—C19—C14 | −0.2 (4) |
O1—C9—C10—C11 | −179.1 (2) | C5—N6—C20—C21 | 102.8 (2) |
C9—C10—C11—O2 | 178.43 (19) | C7—N6—C20—C21 | −72.4 (2) |
C9—C10—C11—C12 | −1.5 (3) | N6—C20—C21—C22 | 128.21 (18) |
C28—O2—C11—C10 | 7.0 (3) | N6—C20—C21—C26 | −54.4 (2) |
C28—O2—C11—C12 | −173.02 (18) | C26—C21—C22—C23 | −0.5 (3) |
C8—C7—C12—C11 | 0.5 (3) | C20—C21—C22—C23 | 176.93 (18) |
N6—C7—C12—C11 | 179.72 (17) | C21—C22—C23—C24 | −2.1 (3) |
C8—C7—C12—C13 | 178.93 (19) | C22—C23—C24—C25 | 4.6 (4) |
N6—C7—C12—C13 | −1.9 (3) | C23—C24—C25—C26 | −4.3 (5) |
C10—C11—C12—C7 | 1.0 (3) | C22—C21—C26—C25 | 0.8 (3) |
O2—C11—C12—C7 | −178.99 (17) | C20—C21—C26—C25 | −176.7 (2) |
C10—C11—C12—C13 | −177.3 (2) | C24—C25—C26—C21 | 1.6 (4) |
O2—C11—C12—C13 | 2.8 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1···O3 | 0.86 | 2.16 | 2.826 (2) | 134 |
N1—H1···O2 | 0.86 | 2.25 | 2.741 (2) | 117 |
O4—H4···Cl1 | 0.98 | 2.00 | 2.972 (2) | 172 |
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