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In the title compound, C10H10N4O4, the triazine ring is nearly planar. The 1,3-dioxane-4,6-dione ring exhibits a half-chair conformation. The molecule is disordered and the structure has been refined using a split model.
Supporting information
CCDC reference: 283959
Key indicators
- Single-crystal X-ray study
- T = 193 K
- Mean () = 0.000 Å
- Disorder in main residue
- R factor = 0.055
- wR factor = 0.161
- Data-to-parameter ratio = 8.4
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT301_ALERT_3_B Main Residue Disorder ......................... 45.00 Perc.
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97
PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 8.37
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.33 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O13B
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8B
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N7B
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C9B
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12B
PLAT432_ALERT_2_C Short Inter X...Y Contact C4A .. C8B .. 3.15 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact C6B .. C14B .. 3.17 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
11 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
8 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CAD-4-PC Software (Enraf–Nonius, 1993); cell refinement: CAD-4-PC Software; data reduction: XCAD (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.
2,2-Dimethyl-5-[(1,2,4-triazin-3-ylamino)methylene]-1,3-dioxane-4,6-dione
top
Crystal data top
C10H10N4O4 | F(000) = 520 |
Mr = 250.22 | Dx = 1.481 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2yn | Cell parameters from 25 reflections |
a = 6.379 (5) Å | θ = 4.9–15.4° |
b = 18.239 (5) Å | µ = 0.12 mm−1 |
c = 10.101 (5) Å | T = 193 K |
β = 107.331 (5)° | Prismatic, colorless |
V = 1121.9 (11) Å3 | 0.50 × 0.20 × 0.16 mm |
Z = 4 | |
Data collection top
Enraf–Nonius CAD-4 diffractometer | Rint = 0.033 |
Radiation source: fine-focus sealed tube | θmax = 25.1°, θmin = 2.2° |
Graphite monochromator | h = −7→7 |
ω/2θ scans | k = −21→0 |
2028 measured reflections | l = −12→0 |
1924 independent reflections | 3 standard reflections every 200 reflections |
1191 reflections with I > 2σ(I) | intensity decay: 1% |
Refinement top
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)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.161 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0592P)2 + 0.8549P] where P = (Fo2 + 2Fc2)/3 |
1924 reflections | (Δ/σ)max < 0.001 |
230 parameters | Δρmax = 0.40 e Å−3 |
48 restraints | Δρmin = −0.27 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
N1A | 0.9782 (6) | 0.6036 (2) | 1.0890 (4) | 0.0586 (10) | 0.80 |
N2A | 1.1859 (8) | 0.6181 (3) | 1.1748 (6) | 0.0761 (15) | 0.40 |
C3A | 1.2246 (8) | 0.6863 (3) | 1.2461 (5) | 0.0593 (12) | 0.80 |
H3A | 1.3663 | 0.6963 | 1.3020 | 0.071* | 0.80 |
C4A | 1.0786 (7) | 0.7339 (3) | 1.2382 (5) | 0.0644 (12) | 0.40 |
H4A | 1.1099 | 0.7771 | 1.2892 | 0.077* | 0.40 |
N5A | 0.8863 (7) | 0.7209 (2) | 1.1578 (5) | 0.0643 (11) | 0.80 |
C6A | 0.8422 (6) | 0.6574 (3) | 1.0863 (4) | 0.0481 (11) | 0.80 |
N7A | 0.6265 (5) | 0.65445 (18) | 1.0047 (3) | 0.0473 (9) | 0.80 |
H7A | 0.5447 | 0.6916 | 1.0070 | 0.057* | 0.80 |
C8A | 0.5346 (6) | 0.5989 (2) | 0.9227 (4) | 0.0440 (10) | 0.80 |
H8A | 0.6225 | 0.5582 | 0.9223 | 0.053* | 0.80 |
C9A | 0.3230 (6) | 0.5962 (3) | 0.8392 (5) | 0.0396 (10) | 0.80 |
C10A | 0.2456 (8) | 0.5300 (4) | 0.7624 (6) | 0.0435 (12) | 0.80 |
C12A | −0.0661 (9) | 0.6001 (4) | 0.6320 (6) | 0.047 (5) | 0.80 |
C14A | 0.1724 (10) | 0.6557 (3) | 0.8368 (5) | 0.0427 (12) | 0.80 |
C15A | −0.3087 (8) | 0.5864 (5) | 0.5792 (8) | 0.070 (2) | 0.80 |
H15A | −0.3382 | 0.5499 | 0.5075 | 0.084* | 0.80 |
H15B | −0.3828 | 0.6311 | 0.5424 | 0.084* | 0.80 |
H15C | −0.3603 | 0.5694 | 0.6539 | 0.084* | 0.80 |
C16A | 0.0256 (12) | 0.6315 (3) | 0.5252 (5) | 0.048 (2) | 0.80 |
H16A | −0.0532 | 0.6754 | 0.4879 | 0.057* | 0.80 |
H16B | 0.0112 | 0.5965 | 0.4521 | 0.057* | 0.80 |
H16C | 0.1780 | 0.6430 | 0.5668 | 0.057* | 0.80 |
O10A | 0.3501 (6) | 0.47400 (19) | 0.7690 (4) | 0.0616 (9) | 0.80 |
O11A | 0.0357 (8) | 0.5303 (2) | 0.6780 (7) | 0.0506 (18) | 0.80 |
O13A | −0.0331 (8) | 0.6491 (2) | 0.7478 (5) | 0.0531 (16) | 0.80 |
O14A | 0.2112 (5) | 0.70947 (16) | 0.9123 (3) | 0.0514 (8) | 0.80 |
N1B | 0.896 (3) | 0.6908 (12) | 1.130 (3) | 0.101 (5)* | 0.20 |
N2B | 1.112 (3) | 0.7006 (12) | 1.212 (3) | 0.101 (5)* | 0.10 |
C3B | 1.259 (3) | 0.6407 (14) | 1.225 (3) | 0.101 (5)* | 0.20 |
H3B | 1.3988 | 0.6452 | 1.2877 | 0.121* | 0.20 |
C4B | 1.214 (3) | 0.5818 (12) | 1.156 (3) | 0.101 (5)* | 0.10 |
H4B | 1.3198 | 0.5457 | 1.1624 | 0.121* | 0.10 |
N5B | 1.020 (2) | 0.5742 (10) | 1.080 (3) | 0.101 (5)* | 0.20 |
C6B | 0.875 (2) | 0.6303 (12) | 1.060 (3) | 0.101 (5)* | 0.20 |
N7B | 0.6746 (17) | 0.6085 (8) | 0.9736 (15) | 0.059 (4)* | 0.20 |
H7B | 0.6702 | 0.5652 | 0.9392 | 0.071* | 0.20 |
C8B | 0.4912 (19) | 0.6446 (8) | 0.9371 (19) | 0.067 (6)* | 0.20 |
H8B | 0.4947 | 0.6915 | 0.9738 | 0.080* | 0.20 |
C9B | 0.2938 (17) | 0.6218 (8) | 0.851 (2) | 0.036 (6)* | 0.20 |
C10B | 0.271 (3) | 0.5516 (10) | 0.786 (3) | 0.058 (11)* | 0.20 |
C12B | −0.075 (3) | 0.5943 (10) | 0.6369 (18) | 0.05 (2)* | 0.20 |
C14B | 0.106 (2) | 0.6699 (10) | 0.831 (2) | 0.049 (9)* | 0.20 |
C15B | −0.302 (3) | 0.5632 (13) | 0.585 (3) | 0.055 (9)* | 0.20 |
H15D | −0.3216 | 0.5400 | 0.4969 | 0.066* | 0.20 |
H15E | −0.4078 | 0.6020 | 0.5747 | 0.066* | 0.20 |
H15F | −0.3235 | 0.5278 | 0.6502 | 0.066* | 0.20 |
C16B | 0.001 (6) | 0.628 (2) | 0.526 (3) | 0.12 (2)* | 0.20 |
H16D | −0.0528 | 0.6778 | 0.5102 | 0.145* | 0.20 |
H16E | −0.0528 | 0.6006 | 0.4417 | 0.145* | 0.20 |
H16F | 0.1590 | 0.6289 | 0.5535 | 0.145* | 0.20 |
O10B | 0.406 (2) | 0.5023 (7) | 0.8108 (17) | 0.072 (6)* | 0.20 |
O11B | 0.068 (3) | 0.5347 (9) | 0.699 (3) | 0.053 (9)* | 0.20 |
O13B | −0.083 (2) | 0.6478 (10) | 0.740 (2) | 0.068 (10)* | 0.20 |
O14B | 0.107 (2) | 0.7268 (7) | 0.8957 (15) | 0.067 (5)* | 0.20 |
N2A1 | 1.0786 (7) | 0.7339 (3) | 1.2382 (5) | 0.0644 (12) | 0.40 |
C4A1 | 1.1859 (8) | 0.6181 (3) | 1.1748 (6) | 0.0761 (15) | 0.40 |
H4A1 | 1.2986 | 0.5842 | 1.1859 | 0.091* | 0.40 |
N2B1 | 1.214 (3) | 0.5818 (12) | 1.156 (3) | 0.101 (5)* | 0.10 |
C4B1 | 1.112 (3) | 0.7006 (12) | 1.212 (3) | 0.101 (5)* | 0.10 |
H4B1 | 1.1576 | 0.7451 | 1.2563 | 0.121* | 0.10 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
N1A | 0.052 (2) | 0.061 (3) | 0.062 (2) | 0.010 (2) | 0.016 (2) | 0.015 (2) |
N2A | 0.063 (3) | 0.097 (4) | 0.077 (4) | 0.033 (3) | 0.034 (3) | 0.039 (3) |
C3A | 0.052 (3) | 0.068 (3) | 0.053 (3) | −0.014 (3) | 0.007 (2) | −0.003 (3) |
C4A | 0.064 (3) | 0.055 (3) | 0.074 (3) | −0.001 (2) | 0.021 (3) | −0.014 (2) |
N5A | 0.055 (3) | 0.064 (3) | 0.066 (3) | −0.005 (2) | 0.007 (2) | 0.003 (2) |
C6A | 0.032 (2) | 0.074 (4) | 0.033 (2) | −0.011 (2) | 0.0021 (18) | 0.014 (2) |
N7A | 0.041 (2) | 0.048 (2) | 0.0480 (19) | 0.0017 (16) | 0.0052 (17) | 0.0013 (16) |
C8A | 0.044 (3) | 0.044 (2) | 0.044 (2) | 0.0047 (19) | 0.014 (2) | 0.006 (2) |
C9A | 0.041 (3) | 0.035 (3) | 0.042 (3) | 0.005 (2) | 0.013 (2) | −0.004 (2) |
C10A | 0.042 (3) | 0.043 (3) | 0.045 (3) | −0.001 (3) | 0.0106 (19) | 0.007 (3) |
C12A | 0.044 (5) | 0.043 (5) | 0.048 (6) | 0.0001 (19) | 0.007 (2) | −0.006 (2) |
C14A | 0.039 (3) | 0.046 (3) | 0.043 (3) | 0.001 (3) | 0.012 (2) | 0.001 (2) |
C15A | 0.047 (3) | 0.080 (5) | 0.075 (4) | −0.006 (3) | 0.007 (2) | −0.008 (4) |
C16A | 0.059 (3) | 0.038 (3) | 0.042 (3) | −0.003 (2) | 0.008 (2) | 0.0026 (18) |
O10A | 0.066 (2) | 0.0414 (18) | 0.072 (2) | 0.0130 (18) | 0.0116 (17) | −0.0003 (18) |
O11A | 0.056 (3) | 0.037 (2) | 0.052 (3) | −0.0017 (15) | 0.0049 (17) | 0.0004 (14) |
O13A | 0.0384 (19) | 0.061 (3) | 0.053 (3) | 0.0099 (17) | 0.0028 (18) | −0.0179 (15) |
O14A | 0.050 (2) | 0.0457 (18) | 0.0532 (19) | 0.0045 (16) | 0.0075 (15) | −0.0126 (15) |
N2A1 | 0.064 (3) | 0.055 (3) | 0.074 (3) | −0.001 (2) | 0.021 (3) | −0.014 (2) |
C4A1 | 0.063 (3) | 0.097 (4) | 0.077 (4) | 0.033 (3) | 0.034 (3) | 0.039 (3) |
Geometric parameters (Å, º) top
N1A—C6A | 1.304 (6) | N1B—C6B | 1.299 (10) |
N1A—N2A | 1.376 (6) | N1B—N2B | 1.391 (11) |
N2A—C3A | 1.421 (6) | N2B—C3B | 1.424 (10) |
N2A—H4A1 | 0.9295 | N2B—H4B1 | 0.9295 |
C3A—C4A | 1.258 (6) | C3B—C4B | 1.263 (11) |
C3A—H3A | 0.9300 | C3B—H3B | 0.9300 |
C3A—H4B1 | 1.1707 | C3B—H4A1 | 1.1558 |
C4A—N5A | 1.275 (5) | C4B—N5B | 1.257 (10) |
C4A—H4A | 0.9300 | C4B—H4B | 0.9300 |
N5A—C6A | 1.350 (6) | N5B—C6B | 1.354 (10) |
C6A—N7A | 1.379 (5) | C6B—N7B | 1.375 (9) |
N7A—C8A | 1.330 (4) | N7B—C8B | 1.296 (9) |
N7A—H7A | 0.8600 | N7B—H7B | 0.8600 |
C8A—C9A | 1.363 (5) | C8B—C9B | 1.363 (8) |
C8A—H8A | 0.9300 | C8B—H8B | 0.9300 |
C9A—C10A | 1.440 (8) | C9B—C10B | 1.427 (11) |
C9A—C14A | 1.445 (7) | C9B—C14B | 1.448 (10) |
C10A—O10A | 1.210 (5) | C10B—O10B | 1.217 (9) |
C10A—O11A | 1.356 (6) | C10B—O11B | 1.367 (9) |
C12A—O13A | 1.437 (4) | C12B—O13B | 1.439 (8) |
C12A—O11A | 1.442 (5) | C12B—O11B | 1.440 (9) |
C12A—C16A | 1.487 (8) | C12B—C16B | 1.487 (11) |
C12A—C15A | 1.500 (6) | C12B—C15B | 1.500 (9) |
C14A—O14A | 1.222 (5) | C14B—O14B | 1.227 (9) |
C14A—O13A | 1.356 (6) | C14B—O13B | 1.345 (9) |
C15A—H15A | 0.9600 | C15B—H15D | 0.9600 |
C15A—H15B | 0.9600 | C15B—H15E | 0.9600 |
C15A—H15C | 0.9600 | C15B—H15F | 0.9600 |
C16A—H16A | 0.9600 | C16B—H16D | 0.9600 |
C16A—H16B | 0.9600 | C16B—H16E | 0.9600 |
C16A—H16C | 0.9600 | C16B—H16F | 0.9600 |
| | | |
C6A—N1A—N2A | 112.2 (4) | C14A—O13A—C12A | 118.2 (4) |
N1A—N2A—C3A | 118.5 (4) | C6B—N1B—N2B | 110.9 (9) |
N1A—N2A—H4A1 | 120.8 | N1B—N2B—C3B | 117.8 (9) |
C3A—N2A—H4A1 | 120.7 | N1B—N2B—H4B1 | 120.7 |
C4A—C3A—N2A | 123.9 (5) | C3B—N2B—H4B1 | 121.5 |
C4A—C3A—H3A | 118.0 | C4B—C3B—N2B | 124.6 (9) |
N2A—C3A—H3A | 118.0 | C4B—C3B—H3B | 117.7 |
N2A—C3A—H4B1 | 146.5 | N2B—C3B—H3B | 117.7 |
H3A—C3A—H4B1 | 94.6 | N2B—C3B—H4A1 | 149.1 |
C3A—C4A—N5A | 117.8 (5) | N5B—C4B—C3B | 116.9 (9) |
C3A—C4A—H4A | 121.1 | N5B—C4B—H4B | 121.6 |
N5A—C4A—H4A | 121.1 | C3B—C4B—H4B | 121.6 |
N5A—C4A—H4B1 | 159.7 | C4B—N5B—C6B | 120.9 (9) |
C4A—N5A—C6A | 120.5 (4) | N1B—C6B—N5B | 127.3 (10) |
N1A—C6A—N5A | 127.1 (4) | N1B—C6B—N7B | 121.2 (9) |
N1A—C6A—N7A | 121.5 (4) | N5B—C6B—N7B | 110.0 (9) |
N5A—C6A—N7A | 111.4 (4) | C8B—N7B—C6B | 128.6 (10) |
C8A—N7A—C6A | 125.4 (4) | C8B—N7B—H7B | 115.7 |
C8A—N7A—H7A | 117.3 | C6B—N7B—H7B | 115.7 |
C6A—N7A—H7A | 117.3 | N7B—C8B—C9B | 127.6 (10) |
N7A—C8A—C9A | 125.8 (4) | N7B—C8B—H8B | 116.2 |
N7A—C8A—H8A | 117.1 | C9B—C8B—H8B | 116.2 |
C9A—C8A—H8A | 117.1 | C8B—C9B—C10B | 120.8 (8) |
C8A—C9A—C10A | 118.8 (4) | C8B—C9B—C14B | 118.3 (8) |
C8A—C9A—C14A | 120.9 (4) | C10B—C9B—C14B | 120.8 (7) |
C10A—C9A—C14A | 120.1 (3) | O10B—C10B—O11B | 116.0 (11) |
O10A—C10A—O11A | 117.5 (6) | O10B—C10B—C9B | 127.1 (10) |
O10A—C10A—C9A | 125.6 (5) | O11B—C10B—C9B | 116.4 (8) |
O11A—C10A—C9A | 116.8 (4) | O13B—C12B—O11B | 110.5 (7) |
O13A—C12A—O11A | 110.1 (4) | O13B—C12B—C16B | 110.7 (9) |
O13A—C12A—C16A | 110.9 (5) | O11B—C12B—C16B | 109.9 (8) |
O11A—C12A—C16A | 109.7 (3) | O13B—C12B—C15B | 105.5 (8) |
O13A—C12A—C15A | 106.2 (4) | O11B—C12B—C15B | 106.9 (9) |
O11A—C12A—C15A | 106.6 (6) | C16B—C12B—C15B | 113.3 (8) |
C16A—C12A—C15A | 113.2 (4) | O14B—C14B—O13B | 118.6 (10) |
O14A—C14A—O13A | 117.4 (6) | O14B—C14B—C9B | 124.4 (9) |
O14A—C14A—C9A | 125.6 (5) | O13B—C14B—C9B | 116.9 (7) |
O13A—C14A—C9A | 116.8 (4) | C12B—C15B—H15D | 109.5 |
C12A—C15A—H15A | 109.5 | C12B—C15B—H15E | 109.5 |
C12A—C15A—H15B | 109.5 | H15D—C15B—H15E | 109.5 |
H15A—C15A—H15B | 109.5 | C12B—C15B—H15F | 109.5 |
C12A—C15A—H15C | 109.5 | H15D—C15B—H15F | 109.5 |
H15A—C15A—H15C | 109.5 | H15E—C15B—H15F | 109.5 |
H15B—C15A—H15C | 109.5 | C12B—C16B—H16D | 109.5 |
C12A—C16A—H16A | 109.5 | C12B—C16B—H16E | 109.5 |
C12A—C16A—H16B | 109.5 | H16D—C16B—H16E | 109.5 |
H16A—C16A—H16B | 109.5 | C12B—C16B—H16F | 109.5 |
C12A—C16A—H16C | 109.5 | H16D—C16B—H16F | 109.5 |
H16A—C16A—H16C | 109.5 | H16E—C16B—H16F | 109.5 |
H16B—C16A—H16C | 109.5 | C10B—O11B—C12B | 117.9 (9) |
C10A—O11A—C12A | 118.2 (4) | C14B—O13B—C12B | 118.6 (9) |
| | | |
C6A—N1A—N2A—C3A | 0.0 (7) | C6B—N1B—N2B—C3B | −10 (6) |
N1A—N2A—C3A—C4A | 1.7 (8) | N1B—N2B—C3B—C4B | 7 (6) |
N2A—C3A—C4A—N5A | −2.3 (8) | N2B—C3B—C4B—N5B | −5 (6) |
C3A—C4A—N5A—C6A | 1.3 (8) | C3B—C4B—N5B—C6B | 8 (6) |
N2A—N1A—C6A—N5A | −1.0 (7) | N2B—N1B—C6B—N5B | 14 (7) |
N2A—N1A—C6A—N7A | 178.8 (4) | N2B—N1B—C6B—N7B | 179 (3) |
C4A—N5A—C6A—N1A | 0.4 (8) | C4B—N5B—C6B—N1B | −14 (7) |
C4A—N5A—C6A—N7A | −179.4 (5) | C4B—N5B—C6B—N7B | −179 (3) |
N1A—C6A—N7A—C8A | 0.2 (7) | N1B—C6B—N7B—C8B | 8 (6) |
N5A—C6A—N7A—C8A | −180.0 (4) | N5B—C6B—N7B—C8B | 175 (3) |
C6A—N7A—C8A—C9A | −178.4 (4) | C6B—N7B—C8B—C9B | −180 (3) |
N7A—C8A—C9A—C10A | −176.6 (4) | N7B—C8B—C9B—C10B | −2 (4) |
N7A—C8A—C9A—C14A | −2.2 (7) | N7B—C8B—C9B—C14B | 177 (2) |
C8A—C9A—C10A—O10A | 3.2 (8) | C8B—C9B—C10B—O10B | 10 (5) |
C14A—C9A—C10A—O10A | −171.3 (5) | C14B—C9B—C10B—O10B | −168 (3) |
C8A—C9A—C10A—O11A | −178.4 (5) | C8B—C9B—C10B—O11B | −178 (2) |
C14A—C9A—C10A—O11A | 7.1 (8) | C14B—C9B—C10B—O11B | 3 (5) |
C8A—C9A—C14A—O14A | −5.4 (8) | C8B—C9B—C14B—O14B | −8 (4) |
C10A—C9A—C14A—O14A | 169.0 (5) | C10B—C9B—C14B—O14B | 171 (3) |
C8A—C9A—C14A—O13A | 178.3 (5) | C8B—C9B—C14B—O13B | 176 (2) |
C10A—C9A—C14A—O13A | −7.3 (8) | C10B—C9B—C14B—O13B | −5 (4) |
O10A—C10A—O11A—C12A | −159.6 (6) | O10B—C10B—O11B—C12B | −163 (3) |
C9A—C10A—O11A—C12A | 21.9 (8) | C9B—C10B—O11B—C12B | 24 (4) |
O13A—C12A—O11A—C10A | −48.4 (7) | O13B—C12B—O11B—C10B | −48 (2) |
C16A—C12A—O11A—C10A | 73.9 (7) | C16B—C12B—O11B—C10B | 74 (3) |
C15A—C12A—O11A—C10A | −163.2 (6) | C15B—C12B—O11B—C10B | −163 (2) |
O14A—C14A—O13A—C12A | 161.9 (6) | O14B—C14B—O13B—C12B | 163 (2) |
C9A—C14A—O13A—C12A | −21.5 (8) | C9B—C14B—O13B—C12B | −21 (4) |
O11A—C12A—O13A—C14A | 48.1 (8) | O11B—C12B—O13B—C14B | 47 (2) |
C16A—C12A—O13A—C14A | −73.5 (6) | C16B—C12B—O13B—C14B | −75 (3) |
C15A—C12A—O13A—C14A | 163.2 (6) | C15B—C12B—O13B—C14B | 162 (2) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N7A—H7A···O14A | 0.86 | 2.08 | 2.724 (5) | 131 |
N7B—H7B···O10B | 0.86 | 2.13 | 2.777 (19) | 132 |
C4B—H4B···O10Ai | 0.93 | 2.04 | 2.842 (14) | 143 |
C4B—H4B···O10Bi | 0.93 | 1.90 | 2.802 (19) | 162 |
Symmetry code: (i) −x+2, −y+1, −z+2. |
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