Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806019076/is2039sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806019076/is2039Isup2.hkl |
CCDC reference: 610821
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.063
- wR factor = 0.186
- Data-to-parameter ratio = 13.6
checkCIF/PLATON results
No syntax errors found
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.727 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.35 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.73 e/A 3 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.69 Ratio PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.58 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.17 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O6 - N4 .. 5.21 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N4 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C22 PLAT413_ALERT_2_C Short Inter XH3 .. XHn H9A .. H22B .. 2.10 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003).
C22H18N4O6 | Z = 2 |
Mr = 434.40 | F(000) = 452 |
Triclinic, P1 | Dx = 1.410 Mg m−3 |
a = 9.607 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.542 (2) Å | Cell parameters from 1954 reflections |
c = 11.408 (3) Å | θ = 2.4–25.8° |
α = 86.301 (3)° | µ = 0.11 mm−1 |
β = 65.394 (3)° | T = 293 K |
γ = 77.029 (3)° | Column, pale yellow |
V = 1023.1 (4) Å3 | 0.34 × 0.26 × 0.23 mm |
Siemens SMART 1000 CCD area-detector diffractometer | 3943 independent reflections |
Radiation source: fine-focus sealed tube | 3019 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.013 |
Detector resolution: 8.33 pixels mm-1 | θmax = 26.1°, θmin = 2.0° |
ω scans | h = −7→11 |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −13→12 |
Tmin = 0.965, Tmax = 0.976 | l = −11→14 |
5827 measured reflections |
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)] = 0.063 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.186 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0944P)2 + 0.5433P] where P = (Fo2 + 2Fc2)/3 |
3943 reflections | (Δ/σ)max < 0.001 |
289 parameters | Δρmax = 0.73 e Å−3 |
0 restraints | Δρmin = −0.31 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 | ||
O1 | 0.5133 (4) | 0.8983 (3) | 0.1763 (3) | 0.1205 (12) | |
O2 | 0.6174 (3) | 0.8783 (2) | 0.3108 (2) | 0.0807 (7) | |
O3 | 0.43719 (18) | 0.67844 (17) | 0.46133 (15) | 0.0466 (4) | |
O4 | 0.97132 (19) | 0.45546 (16) | 0.66248 (18) | 0.0515 (5) | |
O5 | 1.0133 (4) | 0.1646 (3) | 0.8634 (3) | 0.1157 (11) | |
O6 | 0.8042 (3) | 0.2330 (3) | 0.8391 (2) | 0.1129 (11) | |
N1 | 0.5980 (3) | 0.8362 (2) | 0.2243 (3) | 0.0645 (7) | |
N2 | 0.6725 (2) | 0.61657 (18) | 0.47493 (17) | 0.0389 (4) | |
H2A | 0.7715 | 0.5876 | 0.4315 | 0.047* | |
N3 | 0.7699 (2) | 0.42272 (18) | 0.62302 (18) | 0.0394 (4) | |
H3A | 0.7407 | 0.3733 | 0.5846 | 0.047* | |
N4 | 0.9386 (3) | 0.1840 (2) | 0.7968 (2) | 0.0603 (6) | |
C1 | 0.6745 (3) | 0.7010 (3) | 0.1772 (2) | 0.0476 (6) | |
C2 | 0.7546 (3) | 0.6719 (3) | 0.0450 (3) | 0.0622 (8) | |
C3 | 0.8175 (3) | 0.5420 (4) | 0.0087 (3) | 0.0678 (9) | |
H3B | 0.8696 | 0.5188 | −0.0787 | 0.081* | |
C4 | 0.8056 (3) | 0.4456 (3) | 0.0976 (3) | 0.0620 (8) | |
H4A | 0.8465 | 0.3588 | 0.0696 | 0.074* | |
C5 | 0.7336 (3) | 0.4770 (3) | 0.2273 (3) | 0.0500 (6) | |
H5A | 0.7297 | 0.4119 | 0.2870 | 0.060* | |
C6 | 0.6666 (3) | 0.6060 (2) | 0.2692 (2) | 0.0405 (5) | |
C7 | 0.5801 (2) | 0.6390 (2) | 0.4110 (2) | 0.0371 (5) | |
C8 | 0.6167 (2) | 0.6378 (2) | 0.6101 (2) | 0.0372 (5) | |
C9 | 0.5163 (3) | 0.7549 (2) | 0.6702 (2) | 0.0456 (6) | |
H9A | 0.4851 | 0.8202 | 0.6218 | 0.055* | |
C10 | 0.4632 (3) | 0.7735 (3) | 0.8016 (3) | 0.0527 (6) | |
H10A | 0.3964 | 0.8516 | 0.8415 | 0.063* | |
C11 | 0.5085 (3) | 0.6772 (3) | 0.8745 (2) | 0.0548 (7) | |
H11A | 0.4709 | 0.6898 | 0.9632 | 0.066* | |
C12 | 0.6099 (3) | 0.5621 (3) | 0.8151 (2) | 0.0474 (6) | |
H12A | 0.6412 | 0.4976 | 0.8641 | 0.057* | |
C13 | 0.6653 (2) | 0.5422 (2) | 0.6832 (2) | 0.0377 (5) | |
C14 | 0.9122 (2) | 0.3849 (2) | 0.6244 (2) | 0.0369 (5) | |
C15 | 1.0013 (2) | 0.2490 (2) | 0.5739 (2) | 0.0375 (5) | |
C16 | 1.0226 (3) | 0.1517 (2) | 0.6577 (2) | 0.0420 (5) | |
C17 | 1.1165 (3) | 0.0283 (2) | 0.6159 (2) | 0.0451 (6) | |
C18 | 1.1930 (3) | 0.0054 (2) | 0.4835 (3) | 0.0491 (6) | |
H18A | 1.2582 | −0.0756 | 0.4514 | 0.059* | |
C19 | 1.1748 (3) | 0.0994 (2) | 0.3983 (3) | 0.0514 (6) | |
H19A | 1.2276 | 0.0810 | 0.3100 | 0.062* | |
C20 | 1.0787 (3) | 0.2210 (2) | 0.4428 (2) | 0.0465 (6) | |
H20A | 1.0662 | 0.2836 | 0.3846 | 0.056* | |
C21 | 0.7804 (5) | 0.7769 (5) | −0.0545 (3) | 0.0991 (14) | |
H21A | 0.8387 | 0.7371 | −0.1393 | 0.149* | |
H21B | 0.8381 | 0.8327 | −0.0392 | 0.149* | |
H21C | 0.6808 | 0.8275 | −0.0479 | 0.149* | |
C22 | 1.1334 (4) | −0.0781 (3) | 0.7071 (3) | 0.0649 (8) | |
H22A | 1.0734 | −0.0454 | 0.7944 | 0.097* | |
H22B | 1.2419 | −0.1064 | 0.6918 | 0.097* | |
H22C | 1.0957 | −0.1501 | 0.6930 | 0.097* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.164 (3) | 0.0869 (19) | 0.119 (2) | 0.0128 (19) | −0.089 (2) | 0.0181 (17) |
O2 | 0.0999 (18) | 0.0618 (13) | 0.0870 (17) | −0.0240 (12) | −0.0406 (14) | −0.0065 (12) |
O3 | 0.0321 (8) | 0.0611 (10) | 0.0456 (9) | −0.0062 (7) | −0.0160 (7) | −0.0049 (8) |
O4 | 0.0411 (9) | 0.0468 (10) | 0.0713 (12) | −0.0041 (7) | −0.0284 (9) | −0.0129 (8) |
O5 | 0.112 (2) | 0.162 (3) | 0.0694 (16) | 0.006 (2) | −0.0497 (16) | −0.0169 (17) |
O6 | 0.0715 (17) | 0.157 (3) | 0.0606 (14) | 0.0206 (17) | −0.0024 (12) | 0.0077 (15) |
N1 | 0.0790 (17) | 0.0549 (14) | 0.0622 (15) | −0.0192 (12) | −0.0318 (13) | 0.0183 (12) |
N2 | 0.0294 (9) | 0.0454 (11) | 0.0387 (10) | −0.0030 (8) | −0.0131 (8) | −0.0021 (8) |
N3 | 0.0361 (10) | 0.0395 (10) | 0.0455 (11) | −0.0037 (8) | −0.0209 (8) | −0.0054 (8) |
N4 | 0.0557 (14) | 0.0637 (14) | 0.0454 (13) | 0.0051 (11) | −0.0152 (11) | 0.0073 (10) |
C1 | 0.0463 (13) | 0.0578 (15) | 0.0435 (13) | −0.0188 (11) | −0.0200 (11) | 0.0063 (11) |
C2 | 0.0589 (17) | 0.098 (2) | 0.0434 (15) | −0.0407 (17) | −0.0237 (13) | 0.0144 (15) |
C3 | 0.0485 (16) | 0.114 (3) | 0.0405 (15) | −0.0262 (17) | −0.0109 (12) | −0.0188 (16) |
C4 | 0.0454 (14) | 0.078 (2) | 0.0579 (17) | −0.0097 (14) | −0.0150 (13) | −0.0229 (15) |
C5 | 0.0431 (13) | 0.0522 (14) | 0.0536 (15) | −0.0087 (11) | −0.0190 (11) | −0.0048 (11) |
C6 | 0.0336 (11) | 0.0507 (13) | 0.0393 (12) | −0.0114 (10) | −0.0156 (9) | −0.0006 (10) |
C7 | 0.0355 (11) | 0.0361 (11) | 0.0410 (12) | −0.0088 (9) | −0.0167 (9) | 0.0017 (9) |
C8 | 0.0297 (10) | 0.0419 (12) | 0.0402 (12) | −0.0060 (9) | −0.0146 (9) | −0.0039 (9) |
C9 | 0.0416 (12) | 0.0431 (13) | 0.0519 (14) | −0.0025 (10) | −0.0219 (11) | −0.0041 (10) |
C10 | 0.0436 (13) | 0.0517 (15) | 0.0585 (16) | 0.0030 (11) | −0.0208 (12) | −0.0177 (12) |
C11 | 0.0460 (14) | 0.0728 (18) | 0.0415 (14) | −0.0044 (13) | −0.0164 (11) | −0.0135 (12) |
C12 | 0.0428 (13) | 0.0555 (15) | 0.0439 (13) | −0.0038 (11) | −0.0211 (11) | 0.0007 (11) |
C13 | 0.0302 (10) | 0.0419 (12) | 0.0422 (12) | −0.0054 (9) | −0.0167 (9) | −0.0037 (9) |
C14 | 0.0348 (11) | 0.0384 (11) | 0.0377 (11) | −0.0069 (9) | −0.0160 (9) | 0.0022 (9) |
C15 | 0.0322 (11) | 0.0380 (12) | 0.0444 (12) | −0.0070 (9) | −0.0177 (9) | −0.0009 (9) |
C16 | 0.0357 (11) | 0.0443 (13) | 0.0445 (13) | −0.0063 (10) | −0.0161 (10) | 0.0007 (10) |
C17 | 0.0357 (12) | 0.0392 (12) | 0.0596 (15) | −0.0049 (9) | −0.0207 (11) | 0.0023 (11) |
C18 | 0.0378 (12) | 0.0393 (12) | 0.0628 (16) | −0.0035 (10) | −0.0144 (11) | −0.0105 (11) |
C19 | 0.0496 (14) | 0.0511 (14) | 0.0449 (13) | −0.0104 (11) | −0.0101 (11) | −0.0076 (11) |
C20 | 0.0510 (14) | 0.0440 (13) | 0.0442 (13) | −0.0101 (11) | −0.0196 (11) | 0.0020 (10) |
C21 | 0.120 (3) | 0.149 (4) | 0.0528 (19) | −0.079 (3) | −0.039 (2) | 0.040 (2) |
C22 | 0.0637 (18) | 0.0501 (15) | 0.078 (2) | −0.0028 (13) | −0.0329 (15) | 0.0123 (14) |
O1—N1 | 1.215 (4) | C8—C9 | 1.395 (3) |
O2—N1 | 1.206 (3) | C9—C10 | 1.379 (4) |
O3—C7 | 1.227 (3) | C9—H9A | 0.9300 |
O4—C14 | 1.226 (3) | C10—C11 | 1.380 (4) |
O5—N4 | 1.226 (3) | C10—H10A | 0.9300 |
O6—N4 | 1.175 (3) | C11—C12 | 1.380 (4) |
N1—C1 | 1.470 (4) | C11—H11A | 0.9300 |
N2—C7 | 1.341 (3) | C12—C13 | 1.385 (3) |
N2—C8 | 1.421 (3) | C12—H12A | 0.9300 |
N2—H2A | 0.8600 | C14—C15 | 1.505 (3) |
N3—C13 | 1.427 (3) | C15—C20 | 1.382 (3) |
N3—C14 | 1.342 (3) | C15—C16 | 1.396 (3) |
N3—H3A | 0.8600 | C16—C17 | 1.388 (3) |
N4—C16 | 1.471 (3) | C17—C18 | 1.387 (4) |
C1—C6 | 1.394 (3) | C17—C22 | 1.508 (4) |
C1—C2 | 1.395 (4) | C18—C19 | 1.377 (4) |
C2—C3 | 1.380 (5) | C18—H18A | 0.9300 |
C2—C21 | 1.517 (4) | C19—C20 | 1.384 (3) |
C3—C4 | 1.378 (5) | C19—H19A | 0.9300 |
C3—H3B | 0.9300 | C20—H20A | 0.9300 |
C4—C5 | 1.373 (4) | C21—H21A | 0.9600 |
C4—H4A | 0.9300 | C21—H21B | 0.9600 |
C5—C6 | 1.388 (3) | C21—H21C | 0.9600 |
C5—H5A | 0.9300 | C22—H22A | 0.9600 |
C6—C7 | 1.500 (3) | C22—H22B | 0.9600 |
C8—C13 | 1.390 (3) | C22—H22C | 0.9600 |
O2—N1—O1 | 123.4 (3) | C10—C11—C12 | 119.8 (2) |
O2—N1—C1 | 119.0 (2) | C10—C11—H11A | 120.1 |
O1—N1—C1 | 117.5 (3) | C12—C11—H11A | 120.1 |
C7—N2—C8 | 123.9 (2) | C11—C12—C13 | 120.4 (2) |
C7—N2—H2A | 118.1 | C11—C12—H12A | 119.8 |
C8—N2—H2A | 118.1 | C13—C12—H12A | 119.8 |
C14—N3—C13 | 122.2 (2) | C12—C13—C8 | 119.9 (2) |
C14—N3—H3A | 118.9 | C12—C13—N3 | 119.8 (2) |
C13—N3—H3A | 118.9 | C8—C13—N3 | 120.27 (19) |
O6—N4—O5 | 122.2 (3) | O4—C14—N3 | 123.4 (2) |
O6—N4—C16 | 119.1 (2) | O4—C14—C15 | 119.86 (19) |
O5—N4—C16 | 118.6 (2) | N3—C14—C15 | 116.7 (2) |
C6—C1—C2 | 122.4 (3) | C20—C15—C16 | 118.2 (2) |
C6—C1—N1 | 117.4 (2) | C20—C15—C14 | 120.7 (2) |
C2—C1—N1 | 120.2 (2) | C16—C15—C14 | 120.7 (2) |
C3—C2—C1 | 116.5 (3) | C17—C16—C15 | 123.3 (2) |
C3—C2—C21 | 121.0 (3) | C17—C16—N4 | 119.7 (2) |
C1—C2—C21 | 122.3 (3) | C15—C16—N4 | 117.0 (2) |
C4—C3—C2 | 122.2 (3) | C18—C17—C16 | 116.4 (2) |
C4—C3—H3B | 118.9 | C18—C17—C22 | 120.6 (2) |
C2—C3—H3B | 118.9 | C16—C17—C22 | 123.0 (2) |
C5—C4—C3 | 120.3 (3) | C19—C18—C17 | 121.7 (2) |
C5—C4—H4A | 119.8 | C19—C18—H18A | 119.1 |
C3—C4—H4A | 119.8 | C17—C18—H18A | 119.1 |
C4—C5—C6 | 119.9 (3) | C18—C19—C20 | 120.7 (2) |
C4—C5—H5A | 120.1 | C18—C19—H19A | 119.7 |
C6—C5—H5A | 120.1 | C20—C19—H19A | 119.7 |
C5—C6—C1 | 118.5 (2) | C15—C20—C19 | 119.8 (2) |
C5—C6—C7 | 119.7 (2) | C15—C20—H20A | 120.1 |
C1—C6—C7 | 121.7 (2) | C19—C20—H20A | 120.1 |
O3—C7—N2 | 124.7 (2) | C2—C21—H21A | 109.5 |
O3—C7—C6 | 121.5 (2) | C2—C21—H21B | 109.5 |
N2—C7—C6 | 113.7 (2) | H21A—C21—H21B | 109.5 |
C13—C8—C9 | 119.5 (2) | C2—C21—H21C | 109.5 |
C13—C8—N2 | 119.72 (19) | H21A—C21—H21C | 109.5 |
C9—C8—N2 | 120.8 (2) | H21B—C21—H21C | 109.5 |
C10—C9—C8 | 119.8 (2) | C17—C22—H22A | 109.5 |
C10—C9—H9A | 120.1 | C17—C22—H22B | 109.5 |
C8—C9—H9A | 120.1 | H22A—C22—H22B | 109.5 |
C9—C10—C11 | 120.6 (2) | C17—C22—H22C | 109.5 |
C9—C10—H10A | 119.7 | H22A—C22—H22C | 109.5 |
C11—C10—H10A | 119.7 | H22B—C22—H22C | 109.5 |
O2—N1—C1—C6 | 45.2 (3) | C11—C12—C13—N3 | −179.9 (2) |
O1—N1—C1—C6 | −132.2 (3) | C9—C8—C13—C12 | 2.1 (3) |
O2—N1—C1—C2 | −133.2 (3) | N2—C8—C13—C12 | −179.4 (2) |
O1—N1—C1—C2 | 49.4 (4) | C9—C8—C13—N3 | −179.0 (2) |
C6—C1—C2—C3 | 4.3 (4) | N2—C8—C13—N3 | −0.5 (3) |
N1—C1—C2—C3 | −177.4 (2) | C14—N3—C13—C12 | −62.3 (3) |
C6—C1—C2—C21 | −172.2 (3) | C14—N3—C13—C8 | 118.8 (2) |
N1—C1—C2—C21 | 6.1 (4) | C13—N3—C14—O4 | −9.3 (3) |
C1—C2—C3—C4 | −1.4 (4) | C13—N3—C14—C15 | 171.71 (19) |
C21—C2—C3—C4 | 175.2 (3) | O4—C14—C15—C20 | −100.5 (3) |
C2—C3—C4—C5 | −2.0 (4) | N3—C14—C15—C20 | 78.6 (3) |
C3—C4—C5—C6 | 2.7 (4) | O4—C14—C15—C16 | 72.3 (3) |
C4—C5—C6—C1 | 0.0 (3) | N3—C14—C15—C16 | −108.6 (2) |
C4—C5—C6—C7 | 176.5 (2) | C20—C15—C16—C17 | −0.5 (3) |
C2—C1—C6—C5 | −3.7 (4) | C14—C15—C16—C17 | −173.4 (2) |
N1—C1—C6—C5 | 178.0 (2) | C20—C15—C16—N4 | −179.9 (2) |
C2—C1—C6—C7 | 179.9 (2) | C14—C15—C16—N4 | 7.2 (3) |
N1—C1—C6—C7 | 1.6 (3) | O6—N4—C16—C17 | −130.9 (3) |
C8—N2—C7—O3 | −1.1 (4) | O5—N4—C16—C17 | 52.7 (4) |
C8—N2—C7—C6 | −178.65 (19) | O6—N4—C16—C15 | 48.5 (4) |
C5—C6—C7—O3 | −110.3 (3) | O5—N4—C16—C15 | −128.0 (3) |
C1—C6—C7—O3 | 66.0 (3) | C15—C16—C17—C18 | 1.2 (3) |
C5—C6—C7—N2 | 67.3 (3) | N4—C16—C17—C18 | −179.5 (2) |
C1—C6—C7—N2 | −116.4 (2) | C15—C16—C17—C22 | −177.3 (2) |
C7—N2—C8—C13 | 132.6 (2) | N4—C16—C17—C22 | 2.1 (4) |
C7—N2—C8—C9 | −48.9 (3) | C16—C17—C18—C19 | −1.0 (4) |
C13—C8—C9—C10 | −1.6 (3) | C22—C17—C18—C19 | 177.5 (2) |
N2—C8—C9—C10 | 179.9 (2) | C17—C18—C19—C20 | 0.1 (4) |
C8—C9—C10—C11 | 0.0 (4) | C16—C15—C20—C19 | −0.4 (3) |
C9—C10—C11—C12 | 1.1 (4) | C14—C15—C20—C19 | 172.5 (2) |
C10—C11—C12—C13 | −0.6 (4) | C18—C19—C20—C15 | 0.6 (4) |
C11—C12—C13—C8 | −1.0 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2A···O4i | 0.86 | 2.19 | 3.044 (3) | 169 |
N3—H3A···O3ii | 0.86 | 2.17 | 2.950 (3) | 151 |
C21—H21C···O1 | 0.96 | 2.44 | 2.914 (5) | 110 |
C22—H22A···O5 | 0.96 | 2.26 | 2.934 (4) | 126 |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+1, −y+1, −z+1. |
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