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In the crystal structure of the title compound, C28H44B2N2O2, the square-planar B2N2 ring is slightly puckered. One of the thexyl groups exhibits disorder over two positions. The site occupancies for the disordered thexyl groups refined to 0.611 (4) and 0.389 (4).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807005417/wm2073sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807005417/wm2073Isup2.hkl
Contains datablock I

CCDC reference: 640513

Key indicators

  • Single-crystal X-ray study
  • T = 105 K
  • R factor = 0.059
  • wR factor = 0.155
  • Data-to-parameter ratio = 17.4

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.93
Author Response: Several samples were screened. The selected sample exhibited the strongest diffraction behavior.
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H24D
Author Response: Due to disorder of one thexyl group
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H24E
Author Response: Due to disorder of one thexyl group
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H24F
Author Response: Due to disorder of one thexyl group
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H25D
Author Response: Due to disorder of one thexyl group
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H25E
Author Response: Due to disorder of one thexyl group
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H25F
Author Response: Due to disorder of one thexyl group
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H26B
Author Response: Due to disorder of one thexyl group
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H27D
Author Response: Due to disorder of one thexyl group
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H27E
Author Response: Due to disorder of one thexyl group
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H27F
Author Response: Due to disorder of one thexyl group
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H28D
Author Response: Due to disorder of one thexyl group
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H28E
Author Response: Due to disorder of one thexyl group
PLAT305_ALERT_2_A Isolated Hydrogen Atom (Outside Bond Range ??)        <H28F
Author Response: Due to disorder of one thexyl group

Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.658 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. REFLT03_ALERT_1_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 34.64 From the CIF: _diffrn_reflns_theta_full 0.00 From the CIF: _reflns_number_total 5750 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 6169 Completeness (_total/calc) 93.21% STRVA01_ALERT_4_C Flack test results are meaningless. From the CIF: _refine_ls_abs_structure_Flack 0.300 From the CIF: _refine_ls_abs_structure_Flack_su 1.600 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 45 Perc. PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 1.60 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.66 e/A   3 PLAT301_ALERT_3_C Main Residue Disorder ......................... 15.00 Perc. PLAT322_ALERT_2_C Check Hybridisation of B2 in Main Residue . ?
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 34.64 From the CIF: _reflns_number_total 5750 Count of symmetry unique reflns 6169 Completeness (_total/calc) 93.21% 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
15 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 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 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXTL (Bruker, 1997).

syn-2,4-Bis(4-methoxybenzylidene)-trans-1,3-dithexyldi- 2,4-azadi-1,3-boracyclobutane top
Crystal data top
C28H44B2N2O2F(000) = 504
Mr = 462.27Dx = 1.109 Mg m3
Monoclinic, P21Melting point: 378 K
Hall symbol: P 2ybMo Kα radiation, λ = 0.71073 Å
a = 8.801 (5) ÅCell parameters from 6619 reflections
b = 11.141 (4) Åθ = 3.7–34.6°
c = 14.568 (7) ŵ = 0.07 mm1
β = 104.25 (5)°T = 105 K
V = 1384.3 (11) Å3Block, yellow
Z = 20.30 × 0.29 × 0.12 mm
Data collection top
Oxford Diffraction Sapphire CCD area-detector
diffractometer
5750 independent reflections
Radiation source: fine-focus sealed tube2604 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.046
ω scansθmax = 34.6°, θmin = 3.7°
Absorption correction: multi-scan
(CrysAlis RED; Oxford Diffraction, 2006)
h = 1314
Tmin = 0.942, Tmax = 1.000k = 1717
26112 measured reflectionsl = 2221
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)] = 0.059H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.155 w = 1/[σ2(Fo2) + (0.0737P)2P]
where P = (Fo2 + 2Fc2)/3
S = 0.83(Δ/σ)max < 0.001
5750 reflectionsΔρmax = 0.66 e Å3
331 parametersΔρmin = 0.39 e Å3
12 restraintsAbsolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.3 (16)
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
xyzUiso*/UeqOcc. (<1)
N10.7246 (2)0.58089 (19)0.31185 (15)0.0257 (4)
O10.5710 (2)0.68092 (18)0.71995 (13)0.0396 (5)
B10.7124 (4)0.5591 (3)0.2023 (2)0.0308 (7)
C10.5352 (4)0.5973 (3)0.7864 (2)0.0456 (8)
H1A0.51920.64080.84170.068*
H1B0.62230.54070.80640.068*
H1C0.43950.55310.75640.068*
O21.1012 (2)1.19588 (16)0.12099 (13)0.0335 (4)
N20.8114 (2)0.67932 (18)0.20450 (15)0.0267 (4)
C20.5979 (3)0.6359 (3)0.63783 (18)0.0297 (5)
B20.8430 (3)0.6898 (3)0.3164 (2)0.0263 (6)
C30.5956 (3)0.5146 (3)0.61506 (19)0.0323 (6)
H3A0.58010.45550.65880.039*
C40.6164 (3)0.4818 (2)0.52745 (19)0.0300 (6)
H4A0.61170.39910.51090.036*
C50.6442 (3)0.5659 (2)0.46236 (18)0.0268 (5)
C60.6481 (3)0.6879 (2)0.48783 (19)0.0296 (5)
H6A0.66650.74730.44500.036*
C70.6255 (3)0.7220 (2)0.57467 (19)0.0310 (6)
H7A0.62890.80460.59130.037*
C80.6579 (3)0.5260 (2)0.36878 (18)0.0279 (5)
H8A0.61190.45050.34780.033*
C90.8454 (3)0.7370 (2)0.13665 (18)0.0262 (5)
H9A0.82330.69720.07710.031*
C100.9147 (3)0.8573 (2)0.13914 (17)0.0260 (5)
C110.9014 (3)0.9439 (2)0.20568 (19)0.0334 (6)
H11A0.85060.92460.25420.040*
C120.9621 (3)1.0585 (2)0.20147 (18)0.0324 (6)
H12A0.95141.11750.24660.039*
C131.0381 (3)1.0867 (2)0.13168 (18)0.0262 (5)
C141.0531 (3)0.9997 (2)0.06448 (18)0.0304 (6)
H14A1.10601.01840.01680.037*
C150.9902 (3)0.8873 (2)0.06860 (18)0.0289 (6)
H15A0.99840.82890.02250.035*
C161.0777 (3)1.2903 (2)0.1831 (2)0.0367 (6)
H16A1.12881.36380.16890.055*
H16B1.12311.26670.24900.055*
H16C0.96511.30500.17390.055*
C171.0244 (3)0.6512 (2)0.36967 (17)0.0272 (5)
C181.0717 (3)0.5323 (2)0.3296 (2)0.0374 (6)
H18A1.17980.51200.36240.056*
H18B1.06420.54160.26170.056*
H18C1.00130.46800.33930.056*
C191.1384 (3)0.7473 (3)0.3492 (2)0.0347 (6)
H19A1.24630.72460.38040.052*
H19B1.11410.82510.37350.052*
H19C1.12710.75300.28070.052*
C201.0413 (3)0.6380 (2)0.47786 (19)0.0326 (6)
H20A0.95210.58700.48610.039*
C211.0302 (3)0.7575 (3)0.52779 (19)0.0376 (6)
H21A1.04200.74320.59560.056*
H21B0.92800.79450.50070.056*
H21C1.11360.81140.51910.056*
C221.1942 (3)0.5755 (3)0.5317 (2)0.0421 (7)
H22A1.19610.57000.59910.063*
H22B1.28470.62220.52400.063*
H22C1.19890.49460.50600.063*
C230.5388 (3)0.5510 (3)0.1317 (2)0.0423 (8)0.611 (4)
C240.4875 (6)0.4160 (5)0.1374 (4)0.0471 (12)0.611 (4)
H24A0.38260.40420.09590.071*0.611 (4)
H24B0.48600.39660.20280.071*0.611 (4)
H24C0.56220.36330.11700.071*0.611 (4)
C250.5323 (7)0.5788 (6)0.0283 (4)0.0523 (13)0.611 (4)
H25A0.42390.57220.00940.078*0.611 (4)
H25B0.59830.52160.00470.078*0.611 (4)
H25C0.57060.66060.02320.078*0.611 (4)
C260.4142 (6)0.6260 (4)0.1648 (3)0.0434 (10)0.611 (4)
H26A0.40740.59320.22760.052*0.611 (4)
C270.2485 (6)0.6195 (5)0.0987 (4)0.0529 (12)0.611 (4)
H27A0.17720.67020.12390.079*0.611 (4)
H27B0.21130.53630.09450.079*0.611 (4)
H27C0.25140.64790.03550.079*0.611 (4)
C280.4642 (17)0.7592 (11)0.1803 (10)0.037 (2)0.611 (4)
H28A0.38260.80440.20070.056*0.611 (4)
H28B0.47860.79300.12100.056*0.611 (4)
H28C0.56290.76460.22920.056*0.611 (4)
C23B0.5388 (3)0.5510 (3)0.1317 (2)0.0423 (8)0.39
C24B0.4275 (10)0.4715 (8)0.1635 (6)0.0471 (12)0.39
H24D0.40950.50210.22300.071*0.389 (4)
H24E0.47130.39030.17350.071*0.389 (4)
H24F0.32800.46940.11520.071*0.389 (4)
C25B0.5640 (12)0.5080 (9)0.0332 (6)0.0523 (13)0.39
H25D0.46220.50180.01280.078*0.389 (4)
H25E0.61540.42930.04080.078*0.389 (4)
H25F0.63000.56610.01050.078*0.389 (4)
C26B0.4664 (9)0.6789 (7)0.1040 (5)0.0434 (10)0.39
H26B0.54640.72540.08050.052*0.389 (4)
C27B0.3109 (8)0.6813 (8)0.0217 (6)0.0529 (12)0.39
H27D0.27500.76440.00940.079*0.389 (4)
H27E0.22960.63410.04050.079*0.389 (4)
H27F0.33180.64690.03590.079*0.389 (4)
C28B0.439 (3)0.7487 (19)0.1902 (17)0.037 (2)0.39
H28D0.39380.82750.16950.056*0.389 (4)
H28E0.53870.75910.23720.056*0.389 (4)
H28F0.36610.70360.21850.056*0.389 (4)
H2B0.784 (3)0.483 (3)0.189 (2)0.038 (8)*
H2A0.805 (3)0.781 (3)0.3441 (17)0.030 (7)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N10.0253 (10)0.0222 (10)0.0296 (12)0.0018 (8)0.0069 (9)0.0041 (8)
O10.0507 (11)0.0384 (11)0.0316 (11)0.0032 (10)0.0141 (9)0.0023 (9)
B10.0373 (15)0.0273 (15)0.0273 (15)0.0125 (13)0.0070 (13)0.0009 (12)
C10.0571 (18)0.0476 (19)0.0356 (18)0.0049 (15)0.0179 (14)0.0086 (14)
O20.0436 (10)0.0213 (9)0.0374 (11)0.0074 (8)0.0134 (8)0.0003 (8)
N20.0278 (10)0.0211 (10)0.0316 (11)0.0049 (8)0.0080 (8)0.0011 (9)
C20.0262 (12)0.0371 (14)0.0259 (13)0.0019 (11)0.0066 (10)0.0028 (12)
B20.0283 (13)0.0191 (12)0.0324 (15)0.0058 (11)0.0092 (11)0.0004 (12)
C30.0301 (13)0.0327 (14)0.0335 (15)0.0024 (11)0.0064 (11)0.0078 (12)
C40.0243 (12)0.0247 (13)0.0392 (15)0.0011 (10)0.0041 (11)0.0051 (11)
C50.0221 (11)0.0275 (13)0.0303 (14)0.0008 (10)0.0055 (10)0.0042 (11)
C60.0305 (12)0.0242 (12)0.0350 (14)0.0001 (11)0.0100 (11)0.0072 (12)
C70.0320 (13)0.0257 (13)0.0364 (15)0.0004 (11)0.0105 (11)0.0022 (11)
C80.0299 (12)0.0180 (11)0.0354 (14)0.0013 (9)0.0075 (10)0.0044 (10)
C90.0275 (11)0.0226 (12)0.0301 (13)0.0029 (10)0.0099 (10)0.0014 (10)
C100.0302 (13)0.0210 (12)0.0269 (13)0.0016 (10)0.0070 (10)0.0014 (10)
C110.0480 (16)0.0227 (12)0.0353 (15)0.0017 (11)0.0211 (13)0.0008 (11)
C120.0467 (15)0.0220 (12)0.0313 (14)0.0016 (11)0.0150 (12)0.0035 (11)
C130.0289 (12)0.0173 (11)0.0304 (14)0.0024 (10)0.0036 (10)0.0035 (10)
C140.0380 (14)0.0256 (13)0.0313 (14)0.0037 (11)0.0154 (11)0.0008 (11)
C150.0351 (14)0.0242 (13)0.0283 (14)0.0011 (10)0.0094 (11)0.0011 (11)
C160.0502 (17)0.0207 (13)0.0396 (16)0.0048 (12)0.0120 (13)0.0027 (11)
C170.0287 (12)0.0221 (12)0.0311 (13)0.0016 (10)0.0080 (10)0.0031 (10)
C180.0333 (14)0.0303 (15)0.0464 (17)0.0028 (11)0.0058 (12)0.0088 (13)
C190.0283 (12)0.0327 (14)0.0410 (16)0.0045 (11)0.0045 (11)0.0053 (12)
C200.0252 (12)0.0283 (13)0.0428 (16)0.0007 (11)0.0055 (11)0.0002 (12)
C210.0394 (15)0.0422 (16)0.0304 (15)0.0003 (13)0.0073 (12)0.0053 (13)
C220.0345 (14)0.0371 (15)0.0487 (19)0.0002 (13)0.0009 (13)0.0071 (14)
C230.0397 (16)0.0382 (17)0.0471 (18)0.0039 (13)0.0073 (13)0.0008 (14)
C240.045 (3)0.044 (3)0.051 (3)0.016 (2)0.008 (2)0.002 (2)
C250.073 (3)0.048 (3)0.034 (2)0.013 (3)0.011 (2)0.016 (3)
C260.059 (3)0.031 (2)0.036 (2)0.0007 (19)0.0048 (19)0.0033 (18)
C270.037 (2)0.040 (3)0.075 (3)0.0013 (19)0.001 (2)0.001 (2)
C280.032 (5)0.031 (3)0.050 (3)0.002 (3)0.013 (3)0.010 (3)
C23B0.0397 (16)0.0382 (17)0.0471 (18)0.0039 (13)0.0073 (13)0.0008 (14)
C24B0.045 (3)0.044 (3)0.051 (3)0.016 (2)0.008 (2)0.002 (2)
C25B0.073 (3)0.048 (3)0.034 (2)0.013 (3)0.011 (2)0.016 (3)
C26B0.059 (3)0.031 (2)0.036 (2)0.0007 (19)0.0048 (19)0.0033 (18)
C27B0.037 (2)0.040 (3)0.075 (3)0.0013 (19)0.001 (2)0.001 (2)
C28B0.032 (5)0.031 (3)0.050 (3)0.002 (3)0.013 (3)0.010 (3)
Geometric parameters (Å, º) top
N1—C81.283 (3)C18—H18B0.9800
N1—B21.590 (3)C18—H18C0.9800
N1—B11.591 (4)C19—H19A0.9800
O1—C21.371 (3)C19—H19B0.9800
O1—C11.433 (3)C19—H19C0.9800
B1—N21.594 (3)C20—C211.532 (4)
B1—C231.621 (4)C20—C221.547 (4)
B1—H2B1.10 (3)C20—H20A1.0000
C1—H1A0.9800C21—H21A0.9800
C1—H1B0.9800C21—H21B0.9800
C1—H1C0.9800C21—H21C0.9800
O2—C131.362 (3)C22—H22A0.9800
O2—C161.436 (3)C22—H22B0.9800
N2—C91.275 (3)C22—H22C0.9800
N2—B21.589 (4)C23—C251.525 (6)
C2—C31.390 (4)C23—C261.547 (6)
C2—C71.392 (4)C23—C241.579 (6)
B2—C171.651 (4)C24—H24A0.9800
B2—H2A1.17 (3)C24—H24B0.9800
C3—C41.382 (4)C24—H24C0.9800
C3—H3A0.9500C25—H25A0.9800
C4—C51.397 (3)C25—H25B0.9800
C4—H4A0.9500C25—H25C0.9800
C5—C61.407 (4)C26—C271.539 (7)
C5—C81.467 (4)C26—C281.549 (12)
C6—C71.381 (4)C26—H26A1.0000
C6—H6A0.9500C27—H27A0.9800
C7—H7A0.9500C27—H27B0.9800
C8—H8A0.9500C27—H27C0.9800
C9—C101.469 (3)C28—H28A0.9800
C9—H9A0.9500C28—H28B0.9800
C10—C111.393 (4)C28—H28C0.9800
C10—C151.395 (4)C24B—H24D0.9800
C11—C121.391 (4)C24B—H24E0.9800
C11—H11A0.9500C24B—H24F0.9800
C12—C131.383 (3)C25B—H25D0.9800
C12—H12A0.9500C25B—H25E0.9800
C13—C141.406 (3)C25B—H25F0.9800
C14—C151.377 (3)C26B—C28B1.545 (15)
C14—H14A0.9500C26B—C27B1.582 (10)
C15—H15A0.9500C26B—H26B1.0000
C16—H16A0.9800C27B—H27D0.9800
C16—H16B0.9800C27B—H27E0.9800
C16—H16C0.9800C27B—H27F0.9800
C17—C191.545 (3)C28B—H28D0.9800
C17—C181.546 (3)C28B—H28E0.9800
C17—C201.553 (4)C28B—H28F0.9800
C18—H18A0.9800
C8—N1—B2137.4 (2)H18A—C18—H18C109.5
C8—N1—B1130.3 (2)H18B—C18—H18C109.5
B2—N1—B192.28 (18)C17—C19—H19A109.5
C2—O1—C1117.7 (2)C17—C19—H19B109.5
N1—B1—N287.15 (18)H19A—C19—H19B109.5
N1—B1—C23117.7 (2)C17—C19—H19C109.5
N2—B1—C23119.0 (2)H19A—C19—H19C109.5
N1—B1—H2B113.2 (15)H19B—C19—H19C109.5
N2—B1—H2B108.4 (14)C21—C20—C22107.5 (2)
C23—B1—H2B109.6 (15)C21—C20—C17113.5 (2)
O1—C1—H1A109.5C22—C20—C17114.3 (2)
O1—C1—H1B109.5C21—C20—H20A107.1
H1A—C1—H1B109.5C22—C20—H20A107.1
O1—C1—H1C109.5C17—C20—H20A107.1
H1A—C1—H1C109.5C20—C21—H21A109.5
H1B—C1—H1C109.5C20—C21—H21B109.5
C13—O2—C16117.13 (18)H21A—C21—H21B109.5
C9—N2—B2138.0 (2)C20—C21—H21C109.5
C9—N2—B1129.8 (2)H21A—C21—H21C109.5
B2—N2—B192.22 (18)H21B—C21—H21C109.5
O1—C2—C3124.7 (2)C20—C22—H22A109.5
O1—C2—C7114.9 (3)C20—C22—H22B109.5
C3—C2—C7120.5 (2)H22A—C22—H22B109.5
N2—B2—N187.37 (18)C20—C22—H22C109.5
N2—B2—C17111.61 (19)H22A—C22—H22C109.5
N1—B2—C17111.6 (2)H22B—C22—H22C109.5
N2—B2—H2A115.2 (12)C25—C23—C26110.0 (4)
N1—B2—H2A115.7 (12)C25—C23—C24107.7 (4)
C17—B2—H2A112.9 (13)C26—C23—C24105.3 (3)
C4—C3—C2118.7 (2)C25—C23—B1114.6 (3)
C4—C3—H3A120.6C26—C23—B1113.7 (3)
C2—C3—H3A120.6C24—C23—B1104.9 (3)
C3—C4—C5122.3 (3)C23—C24—H24A109.5
C3—C4—H4A118.9C23—C24—H24B109.5
C5—C4—H4A118.9H24A—C24—H24B109.5
C4—C5—C6117.8 (2)C23—C24—H24C109.5
C4—C5—C8119.7 (2)H24A—C24—H24C109.5
C6—C5—C8122.4 (2)H24B—C24—H24C109.5
C7—C6—C5120.5 (2)C23—C25—H25A109.5
C7—C6—H6A119.8C23—C25—H25B109.5
C5—C6—H6A119.8H25A—C25—H25B109.5
C6—C7—C2120.2 (2)C23—C25—H25C109.5
C6—C7—H7A119.9H25A—C25—H25C109.5
C2—C7—H7A119.9H25B—C25—H25C109.5
N1—C8—C5127.7 (2)C27—C26—C23114.5 (4)
N1—C8—H8A116.1C27—C26—C28109.1 (7)
C5—C8—H8A116.1C23—C26—C28111.4 (6)
N2—C9—C10128.0 (2)C27—C26—H26A107.2
N2—C9—H9A116.0C23—C26—H26A107.2
C10—C9—H9A116.0C28—C26—H26A107.2
C11—C10—C15118.9 (2)C26—C27—H27A109.5
C11—C10—C9123.0 (2)C26—C27—H27B109.5
C15—C10—C9118.1 (2)H27A—C27—H27B109.5
C12—C11—C10120.4 (2)C26—C27—H27C109.5
C12—C11—H11A119.8H27A—C27—H27C109.5
C10—C11—H11A119.8H27B—C27—H27C109.5
C13—C12—C11120.1 (2)C26—C28—H28A109.5
C13—C12—H12A120.0C26—C28—H28B109.5
C11—C12—H12A120.0H28A—C28—H28B109.5
O2—C13—C12124.9 (2)C26—C28—H28C109.5
O2—C13—C14115.1 (2)H28A—C28—H28C109.5
C12—C13—C14120.0 (2)H28B—C28—H28C109.5
C15—C14—C13119.3 (2)H24D—C24B—H24E109.5
C15—C14—H14A120.4H24D—C24B—H24F109.5
C13—C14—H14A120.4H24E—C24B—H24F109.5
C14—C15—C10121.3 (2)H25D—C25B—H25E109.5
C14—C15—H15A119.4H25D—C25B—H25F109.5
C10—C15—H15A119.4H25E—C25B—H25F109.5
O2—C16—H16A109.5C28B—C26B—C27B109.1 (11)
O2—C16—H16B109.5C28B—C26B—H26B106.4
H16A—C16—H16B109.5C27B—C26B—H26B106.4
O2—C16—H16C109.5C26B—C27B—H27D109.5
H16A—C16—H16C109.5C26B—C27B—H27E109.5
H16B—C16—H16C109.5H27D—C27B—H27E109.5
C19—C17—C18105.79 (19)C26B—C27B—H27F109.5
C19—C17—C20110.9 (2)H27D—C27B—H27F109.5
C18—C17—C20109.6 (2)H27E—C27B—H27F109.5
C19—C17—B2109.1 (2)C26B—C28B—H28D109.5
C18—C17—B2111.4 (2)C26B—C28B—H28E109.5
C20—C17—B2110.00 (19)H28D—C28B—H28E109.5
C17—C18—H18A109.5C26B—C28B—H28F109.5
C17—C18—H18B109.5H28D—C28B—H28F109.5
H18A—C18—H18B109.5H28E—C28B—H28F109.5
C17—C18—H18C109.5
 

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