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In the title enaminone, C13H19N1O4, the Meldrum's acid group has a distorted boat conformation. The two independent mol­ecules of the asymmetric unit are dimerized about a pseudo inversion center through two inter­molecular N—H...O hydrogen bonds, with N...O distances of 3.049 (4) and 3.093 (4) Å. The dimers are stacked along the [010] direction.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806026717/kp2031sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806026717/kp2031Isup2.hkl
Contains datablock I

CCDC reference: 618975

Key indicators

  • Single-crystal X-ray study
  • T = 297 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.057
  • wR factor = 0.204
  • Data-to-parameter ratio = 7.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.70 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 67.95 From the CIF: _reflns_number_total 2558 Count of symmetry unique reflns 2560 Completeness (_total/calc) 99.92% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CAD-4-PC (Enraf–Nonius, 1993); cell refinement: CAD-4-PC; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

5-[(Cyclohexylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione top
Crystal data top
C13H19NO4Dx = 1.258 Mg m3
Mr = 253.29Melting point = 421–422 K
Orthorhombic, Pca21Cu Kα radiation, λ = 1.54180 Å
Hall symbol: P 2c -2acCell parameters from 25 reflections
a = 20.905 (2) Åθ = 17.8–31.8°
b = 10.222 (1) ŵ = 0.77 mm1
c = 12.516 (6) ÅT = 297 K
V = 2674.6 (13) Å3Prism, yellow
Z = 80.35 × 0.35 × 0.30 mm
F(000) = 1088
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0.025
Radiation source: fine-focus sealed tubeθmax = 68.0°, θmin = 4.2°
Graphite monochromatorh = 125
non–profiled ω/2θ scansk = 012
2698 measured reflectionsl = 150
2558 independent reflections2 standard reflections every 120 min
2404 reflections with I > 2σ(I) intensity decay: 1%
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.057H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.204 w = 1/[σ2(Fo2) + (0.1659P)2 + 0.0648P]
where P = (Fo2 + 2Fc2)/3
S = 1.20(Δ/σ)max = 0.005
2558 reflectionsΔρmax = 0.39 e Å3
332 parametersΔρmin = 0.40 e Å3
1 restraintExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.054 (4)
Special details top

Experimental. IR (KBr): νmaxcm-1 3250, 1726, 1677, 1628. 1H NMR (CDCl3): 1.14–1.42 (6H, m) 1.62 (3H, s); 1.63 (3H, s); 1.74 (2H, m); 1.92 (2H, m); 3.3 (1H, m); 8.1 (1H, d, J = 16.2 Hz); 9.5 (1H, br s). 13C NMR (CDCl3): 24.2 (2CH2); 24.7 (CH2); 26.7 (2CH3); 33.1 (2CH2); 58.8 (CH);83.7 (C); 104.3 (C); 157.3 (CH); 163.9 (C); 165.4 (C).

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
xyzUiso*/Ueq
N1A0.07901 (14)0.9303 (3)0.0891 (3)0.0495 (7)
H1A0.088 (2)1.001 (5)0.066 (5)0.059*
C2A0.11756 (16)0.8316 (3)0.0827 (3)0.0473 (8)
H2A0.10300.75410.11330.057*
C3A0.17741 (16)0.8262 (3)0.0366 (3)0.0467 (8)
C4A0.21172 (19)0.7040 (3)0.0434 (3)0.0513 (8)
O5A0.26855 (12)0.6983 (3)0.0115 (2)0.0593 (8)
C6A0.2775 (2)0.7897 (4)0.0979 (4)0.0577 (9)
O7A0.26313 (12)0.9199 (2)0.0625 (3)0.0590 (8)
C8A0.20557 (17)0.9381 (3)0.0133 (3)0.0475 (8)
O9A0.19640 (14)0.6086 (2)0.0943 (3)0.0623 (7)
O10A0.18292 (13)1.0480 (2)0.0127 (3)0.0600 (8)
C11A0.2362 (3)0.7540 (5)0.1915 (4)0.0712 (13)
H11A0.24280.81590.24810.107*
H11B0.24720.66790.21600.107*
H11C0.19200.75540.17020.107*
C12A0.3485 (2)0.7868 (6)0.1229 (6)0.0900 (18)
H12A0.35740.84640.18020.135*
H12B0.37220.81220.06070.135*
H12C0.36060.69990.14370.135*
C13A0.01397 (17)0.9206 (4)0.1329 (4)0.0523 (9)
H13A0.00900.83300.16360.063*
C14A0.0033 (2)1.0202 (5)0.2222 (4)0.0627 (10)
H14A0.01081.10760.19470.075*
H14B0.03361.00420.27930.075*
C15A0.0645 (2)1.0121 (6)0.2666 (5)0.0791 (14)
H15A0.07091.08160.31830.095*
H15B0.07010.92920.30310.095*
C16A0.1135 (2)1.0240 (5)0.1798 (5)0.0735 (13)
H16A0.15571.01090.21020.088*
H16B0.11191.11180.15050.088*
C17A0.10330 (19)0.9266 (4)0.0909 (6)0.0729 (13)
H17A0.11030.83880.11800.088*
H17B0.13430.94250.03460.088*
C18A0.03584 (19)0.9362 (4)0.0446 (4)0.0596 (10)
H18A0.03041.02050.01010.071*
H18B0.02980.86860.00880.071*
N1B0.16831 (14)0.3317 (3)0.0951 (3)0.0502 (7)
H1B0.160 (2)0.265 (5)0.070 (5)0.060*
C2B0.13097 (15)0.4304 (3)0.0815 (3)0.0452 (7)
H2B0.14530.50940.10950.054*
C3B0.07215 (15)0.4338 (3)0.0305 (3)0.0444 (7)
C4B0.03812 (18)0.5566 (3)0.0296 (3)0.0473 (8)
O5B0.01668 (13)0.5601 (2)0.0301 (2)0.0567 (7)
C6B0.0233 (2)0.4645 (4)0.1126 (4)0.0577 (9)
O7B0.01107 (12)0.3353 (2)0.0712 (3)0.0590 (8)
C8B0.04475 (16)0.3189 (3)0.0150 (3)0.0475 (8)
O9B0.05280 (14)0.6548 (2)0.0782 (2)0.0602 (7)
O10B0.06518 (13)0.2093 (2)0.0062 (3)0.0647 (8)
C11B0.0209 (3)0.4950 (5)0.2039 (4)0.0687 (12)
H11D0.01170.58100.23060.103*
H11E0.01470.43200.25980.103*
H11F0.06440.49160.17950.103*
C12B0.0943 (2)0.4631 (5)0.1418 (6)0.0821 (15)
H12D0.10620.54670.17060.123*
H12E0.11920.44550.07910.123*
H12F0.10200.39630.19420.123*
C13B0.23165 (16)0.3427 (3)0.1456 (3)0.0509 (9)
H13B0.23540.43080.17590.061*
C14B0.23813 (19)0.2454 (5)0.2361 (4)0.0680 (11)
H14C0.23210.15740.20880.082*
H14D0.20530.26200.28920.082*
C15B0.3042 (3)0.2562 (6)0.2881 (4)0.0798 (14)
H15C0.30870.34150.32120.096*
H15D0.30830.19040.34350.096*
C16B0.3558 (2)0.2379 (5)0.2079 (5)0.0754 (14)
H16C0.35360.14970.17940.091*
H16D0.39700.24850.24220.091*
C17B0.34977 (19)0.3359 (5)0.1166 (5)0.0731 (13)
H17C0.38280.31890.06400.088*
H17D0.35600.42370.14400.088*
C18B0.28388 (17)0.3263 (4)0.0634 (4)0.0588 (10)
H18C0.27990.39370.00920.071*
H18D0.27950.24190.02880.071*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N1A0.0431 (14)0.0440 (14)0.0615 (18)0.0020 (10)0.0115 (14)0.0049 (14)
C2A0.0505 (17)0.0438 (15)0.0476 (17)0.0062 (12)0.0001 (14)0.0007 (14)
C3A0.0505 (17)0.0419 (15)0.0476 (17)0.0004 (12)0.0011 (14)0.0029 (13)
C4A0.0617 (19)0.0454 (17)0.0468 (18)0.0046 (14)0.0063 (16)0.0023 (15)
O5A0.0562 (15)0.0556 (14)0.0662 (17)0.0143 (10)0.0013 (13)0.0043 (13)
C6A0.060 (2)0.0477 (18)0.065 (2)0.0036 (15)0.0111 (19)0.0010 (17)
O7A0.0502 (14)0.0463 (12)0.0804 (19)0.0003 (9)0.0167 (14)0.0038 (13)
C8A0.0478 (16)0.0427 (16)0.0520 (19)0.0028 (12)0.0019 (15)0.0060 (14)
O9A0.0796 (17)0.0456 (13)0.0616 (15)0.0024 (11)0.0007 (15)0.0071 (12)
O10A0.0594 (14)0.0407 (12)0.0800 (19)0.0027 (9)0.0162 (14)0.0005 (13)
C11A0.097 (3)0.063 (2)0.053 (2)0.008 (2)0.011 (2)0.0025 (19)
C12A0.068 (3)0.083 (3)0.120 (5)0.013 (2)0.037 (3)0.002 (3)
C13A0.0442 (17)0.0479 (16)0.065 (2)0.0046 (12)0.0122 (16)0.0073 (16)
C14A0.057 (2)0.077 (3)0.055 (2)0.0041 (18)0.0084 (17)0.001 (2)
C15A0.076 (3)0.087 (3)0.075 (3)0.000 (2)0.034 (3)0.002 (3)
C16A0.050 (2)0.070 (2)0.100 (4)0.0002 (17)0.019 (2)0.006 (3)
C17A0.0453 (19)0.068 (2)0.106 (4)0.0081 (15)0.008 (2)0.011 (3)
C18A0.053 (2)0.062 (2)0.064 (2)0.0094 (15)0.0067 (19)0.0111 (18)
N1B0.0419 (14)0.0465 (14)0.0622 (18)0.0026 (11)0.0050 (13)0.0046 (14)
C2B0.0452 (16)0.0425 (14)0.0480 (17)0.0040 (11)0.0018 (14)0.0017 (13)
C3B0.0418 (15)0.0427 (15)0.0488 (17)0.0001 (11)0.0030 (14)0.0027 (13)
C4B0.0540 (17)0.0445 (17)0.0434 (17)0.0031 (13)0.0080 (15)0.0026 (14)
O5B0.0545 (14)0.0549 (15)0.0605 (15)0.0182 (10)0.0048 (12)0.0042 (12)
C6B0.062 (2)0.0499 (18)0.062 (2)0.0128 (15)0.0143 (18)0.0029 (17)
O7B0.0491 (13)0.0498 (13)0.0782 (19)0.0013 (9)0.0155 (13)0.0011 (13)
C8B0.0451 (15)0.0429 (15)0.0544 (18)0.0021 (12)0.0037 (14)0.0016 (15)
O9B0.0796 (17)0.0442 (13)0.0567 (15)0.0042 (10)0.0032 (15)0.0069 (12)
O10B0.0648 (15)0.0402 (12)0.089 (2)0.0048 (10)0.0246 (15)0.0048 (14)
C11B0.083 (3)0.071 (3)0.052 (2)0.008 (2)0.006 (2)0.0025 (18)
C12B0.061 (2)0.084 (3)0.101 (4)0.020 (2)0.026 (3)0.002 (3)
C13B0.0436 (18)0.0478 (16)0.061 (2)0.0032 (12)0.0054 (16)0.0023 (16)
C14B0.059 (2)0.089 (3)0.055 (2)0.011 (2)0.0010 (18)0.014 (2)
C15B0.083 (3)0.099 (4)0.057 (2)0.003 (3)0.025 (2)0.012 (2)
C16B0.051 (2)0.068 (2)0.107 (4)0.0081 (17)0.028 (2)0.000 (3)
C17B0.0424 (19)0.086 (3)0.091 (3)0.0050 (17)0.006 (2)0.010 (3)
C18B0.0422 (17)0.074 (2)0.060 (2)0.0055 (16)0.0018 (17)0.012 (2)
Geometric parameters (Å, º) top
N1A—C2A1.294 (4)N1B—C2B1.287 (5)
N1A—C13A1.469 (4)N1B—C13B1.472 (4)
N1A—H1A0.80 (5)N1B—H1B0.77 (5)
C2A—C3A1.379 (5)C2B—C3B1.386 (5)
C2A—H2A0.9300C2B—H2B0.9300
C3A—C8A1.430 (5)C3B—C8B1.425 (5)
C3A—C4A1.443 (5)C3B—C4B1.443 (4)
C4A—O9A1.208 (5)C4B—O9B1.213 (4)
C4A—O5A1.373 (5)C4B—O5B1.368 (5)
O5A—C6A1.441 (5)O5B—C6B1.429 (5)
C6A—O7A1.435 (4)C6B—O7B1.441 (5)
C6A—C11A1.501 (7)C6B—C11B1.501 (7)
C6A—C12A1.516 (6)C6B—C12B1.528 (6)
O7A—C8A1.364 (4)O7B—C8B1.373 (4)
C8A—O10A1.219 (4)C8B—O10B1.204 (4)
C11A—H11A0.9600C11B—H11D0.9600
C11A—H11B0.9600C11B—H11E0.9600
C11A—H11C0.9600C11B—H11F0.9600
C12A—H12A0.9600C12B—H12D0.9600
C12A—H12B0.9600C12B—H12E0.9600
C12A—H12C0.9600C12B—H12F0.9600
C13A—C18A1.527 (6)C13B—C18B1.510 (5)
C13A—C14A1.528 (6)C13B—C14B1.513 (6)
C13A—H13A0.9800C13B—H13B0.9800
C14A—C15A1.525 (6)C14B—C15B1.532 (6)
C14A—H14A0.9700C14B—H14C0.9700
C14A—H14B0.9700C14B—H14D0.9700
C15A—C16A1.496 (8)C15B—C16B1.484 (8)
C15A—H15A0.9700C15B—H15C0.9700
C15A—H15B0.9700C15B—H15D0.9700
C16A—C17A1.509 (8)C16B—C17B1.524 (8)
C16A—H16A0.9700C16B—H16C0.9700
C16A—H16B0.9700C16B—H16D0.9700
C17A—C18A1.528 (5)C17B—C18B1.533 (6)
C17A—H17A0.9700C17B—H17C0.9700
C17A—H17B0.9700C17B—H17D0.9700
C18A—H18A0.9700C18B—H18C0.9700
C18A—H18B0.9700C18B—H18D0.9700
C2A—N1A—C13A123.1 (3)C2B—N1B—C13B122.8 (3)
C2A—N1A—H1A122 (3)C2B—N1B—H1B120 (4)
C13A—N1A—H1A114 (3)C13B—N1B—H1B117 (3)
N1A—C2A—C3A128.5 (3)N1B—C2B—C3B128.2 (3)
N1A—C2A—H2A115.8N1B—C2B—H2B115.9
C3A—C2A—H2A115.8C3B—C2B—H2B115.9
C2A—C3A—C8A121.6 (3)C2B—C3B—C8B121.3 (3)
C2A—C3A—C4A117.4 (3)C2B—C3B—C4B117.6 (3)
C8A—C3A—C4A120.9 (3)C8B—C3B—C4B121.1 (3)
O9A—C4A—O5A117.3 (3)O9B—C4B—O5B117.7 (3)
O9A—C4A—C3A126.7 (4)O9B—C4B—C3B126.2 (3)
O5A—C4A—C3A115.9 (3)O5B—C4B—C3B116.1 (3)
C4A—O5A—C6A117.4 (3)C4B—O5B—C6B117.3 (3)
O7A—C6A—O5A110.1 (3)O5B—C6B—O7B110.4 (3)
O7A—C6A—C11A110.2 (4)O5B—C6B—C11B110.3 (4)
O5A—C6A—C11A110.7 (3)O7B—C6B—C11B110.8 (3)
O7A—C6A—C12A106.7 (4)O5B—C6B—C12B105.9 (4)
O5A—C6A—C12A105.6 (4)O7B—C6B—C12B104.5 (4)
C11A—C6A—C12A113.4 (5)C11B—C6B—C12B114.7 (4)
C8A—O7A—C6A116.8 (3)C8B—O7B—C6B116.6 (3)
O10A—C8A—O7A118.1 (3)O10B—C8B—O7B117.5 (3)
O10A—C8A—C3A125.1 (3)O10B—C8B—C3B126.0 (3)
O7A—C8A—C3A116.8 (3)O7B—C8B—C3B116.4 (3)
C6A—C11A—H11A109.5C6B—C11B—H11D109.5
C6A—C11A—H11B109.5C6B—C11B—H11E109.5
H11A—C11A—H11B109.5H11D—C11B—H11E109.5
C6A—C11A—H11C109.5C6B—C11B—H11F109.5
H11A—C11A—H11C109.5H11D—C11B—H11F109.5
H11B—C11A—H11C109.5H11E—C11B—H11F109.5
C6A—C12A—H12A109.5C6B—C12B—H12D109.5
C6A—C12A—H12B109.5C6B—C12B—H12E109.5
H12A—C12A—H12B109.5H12D—C12B—H12E109.5
C6A—C12A—H12C109.5C6B—C12B—H12F109.5
H12A—C12A—H12C109.5H12D—C12B—H12F109.5
H12B—C12A—H12C109.5H12E—C12B—H12F109.5
N1A—C13A—C18A110.7 (3)N1B—C13B—C18B110.4 (3)
N1A—C13A—C14A111.3 (3)N1B—C13B—C14B110.6 (3)
C18A—C13A—C14A111.1 (3)C18B—C13B—C14B111.8 (3)
N1A—C13A—H13A107.9N1B—C13B—H13B107.9
C18A—C13A—H13A107.9C18B—C13B—H13B107.9
C14A—C13A—H13A107.9C14B—C13B—H13B107.9
C15A—C14A—C13A111.5 (4)C13B—C14B—C15B110.6 (4)
C15A—C14A—H14A109.3C13B—C14B—H14C109.5
C13A—C14A—H14A109.3C15B—C14B—H14C109.5
C15A—C14A—H14B109.3C13B—C14B—H14D109.5
C13A—C14A—H14B109.3C15B—C14B—H14D109.5
H14A—C14A—H14B108.0H14C—C14B—H14D108.1
C16A—C15A—C14A111.5 (4)C16B—C15B—C14B111.0 (4)
C16A—C15A—H15A109.3C16B—C15B—H15C109.4
C14A—C15A—H15A109.3C14B—C15B—H15C109.4
C16A—C15A—H15B109.3C16B—C15B—H15D109.4
C14A—C15A—H15B109.3C14B—C15B—H15D109.4
H15A—C15A—H15B108.0H15C—C15B—H15D108.0
C15A—C16A—C17A112.7 (4)C15B—C16B—C17B111.4 (4)
C15A—C16A—H16A109.1C15B—C16B—H16C109.4
C17A—C16A—H16A109.1C17B—C16B—H16C109.4
C15A—C16A—H16B109.1C15B—C16B—H16D109.4
C17A—C16A—H16B109.1C17B—C16B—H16D109.4
H16A—C16A—H16B107.8H16C—C16B—H16D108.0
C16A—C17A—C18A111.5 (4)C16B—C17B—C18B110.9 (4)
C16A—C17A—H17A109.3C16B—C17B—H17C109.5
C18A—C17A—H17A109.3C18B—C17B—H17C109.5
C16A—C17A—H17B109.3C16B—C17B—H17D109.5
C18A—C17A—H17B109.3C18B—C17B—H17D109.5
H17A—C17A—H17B108.0H17C—C17B—H17D108.0
C13A—C18A—C17A110.4 (4)C13B—C18B—C17B110.3 (4)
C13A—C18A—H18A109.6C13B—C18B—H18C109.6
C17A—C18A—H18A109.6C17B—C18B—H18C109.6
C13A—C18A—H18B109.6C13B—C18B—H18D109.6
C17A—C18A—H18B109.6C17B—C18B—H18D109.6
H18A—C18A—H18B108.1H18C—C18B—H18D108.1
C13A—N1A—C2A—C3A174.8 (4)C13B—N1B—C2B—C3B176.4 (4)
N1A—C2A—C3A—C8A0.0 (6)N1B—C2B—C3B—C8B0.5 (6)
N1A—C2A—C3A—C4A178.0 (4)N1B—C2B—C3B—C4B177.5 (4)
C2A—C3A—C4A—O9A7.8 (6)C2B—C3B—C4B—O9B7.8 (5)
C8A—C3A—C4A—O9A170.3 (4)C8B—C3B—C4B—O9B169.2 (4)
C2A—C3A—C4A—O5A174.4 (3)C2B—C3B—C4B—O5B173.9 (3)
C8A—C3A—C4A—O5A7.5 (5)C8B—C3B—C4B—O5B9.1 (5)
O9A—C4A—O5A—C6A160.2 (4)O9B—C4B—O5B—C6B160.1 (4)
C3A—C4A—O5A—C6A21.7 (5)C3B—C4B—O5B—C6B21.4 (4)
C4A—O5A—C6A—O7A50.4 (4)C4B—O5B—C6B—O7B50.6 (4)
C4A—O5A—C6A—C11A71.7 (4)C4B—O5B—C6B—C11B72.3 (4)
C4A—O5A—C6A—C12A165.1 (4)C4B—O5B—C6B—C12B163.1 (4)
O5A—C6A—O7A—C8A51.7 (5)O5B—C6B—O7B—C8B51.2 (5)
C11A—C6A—O7A—C8A70.6 (5)C11B—C6B—O7B—C8B71.4 (4)
C12A—C6A—O7A—C8A165.9 (4)C12B—C6B—O7B—C8B164.6 (4)
C6A—O7A—C8A—O10A157.2 (4)C6B—O7B—C8B—O10B159.2 (4)
C6A—O7A—C8A—C3A24.6 (5)C6B—O7B—C8B—C3B22.7 (5)
C2A—C3A—C8A—O10A6.1 (6)C2B—C3B—C8B—O10B7.2 (6)
C4A—C3A—C8A—O10A171.9 (4)C4B—C3B—C8B—O10B169.7 (4)
C2A—C3A—C8A—O7A175.9 (3)C2B—C3B—C8B—O7B174.8 (3)
C4A—C3A—C8A—O7A6.1 (5)C4B—C3B—C8B—O7B8.3 (5)
C2A—N1A—C13A—C18A110.1 (4)C2B—N1B—C13B—C18B108.3 (4)
C2A—N1A—C13A—C14A125.9 (4)C2B—N1B—C13B—C14B127.4 (4)
N1A—C13A—C14A—C15A179.0 (4)N1B—C13B—C14B—C15B179.5 (4)
C18A—C13A—C14A—C15A55.1 (5)C18B—C13B—C14B—C15B56.0 (5)
C13A—C14A—C15A—C16A53.9 (6)C13B—C14B—C15B—C16B56.4 (6)
C14A—C15A—C16A—C17A53.9 (6)C14B—C15B—C16B—C17B56.9 (6)
C15A—C16A—C17A—C18A55.0 (6)C15B—C16B—C17B—C18B56.5 (6)
N1A—C13A—C18A—C17A179.8 (3)N1B—C13B—C18B—C17B179.2 (3)
C14A—C13A—C18A—C17A55.6 (4)C14B—C13B—C18B—C17B55.6 (5)
C16A—C17A—C18A—C13A55.3 (5)C16B—C17B—C18B—C13B55.0 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1A—H1A···O10A0.80 (5)2.27 (5)2.791 (4)124 (4)
N1B—H1B···O10B0.77 (5)2.27 (5)2.796 (4)126 (4)
N1A—H1A···O10Bi0.80 (5)2.31 (5)3.049 (4)154 (4)
N1B—H1B···O10Aii0.77 (5)2.38 (5)3.093 (4)154 (4)
C15B—H15D···O10Aiii0.972.583.536 (6)170
Symmetry codes: (i) x, y+1, z; (ii) x, y1, z; (iii) x+1/2, y1, z+1/2.
 

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