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Acta Crystallogr Sect E Struct Rep Online. 2008 December 1; 64(Pt 12): o2362.
Published online 2008 November 13. doi:  10.1107/S1600536808037380
PMCID: PMC2959948

Bis{4-[(3-phenyl­allyl­idene)amino]cyclo­hexyl}methane trichloro­methane solvate

Abstract

The title compound, C31H38N2, was prepared from bis­(4-amino­cyclo­hexyl)methane and two equivalents of cinnamaldehyde. The cyclo­hexyl groups each show a chair conformation and the α,β-unsaturated imine side chains are all-trans configured. Two mol­ecules of the title compound as well as two trichloromethane solvent mol­ecules are present in the asymmetric unit. The solvent mol­ecules inter­act with the diimines via weak C—H(...)N hydrogen bonds.

Related literature

For general background see Imhof & Göbel (2005 [triangle]). For hydrogen bonding, see: Desiraju & Steiner (1999 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-64-o2362-scheme1.jpg

Experimental

Crystal data

  • C31H38N2·CHCl3
  • M r = 558.03
  • Triclinic, An external file that holds a picture, illustration, etc.
Object name is e-64-o2362-efi1.jpg
  • a = 11.7987 (6) Å
  • b = 15.7755 (7) Å
  • c = 17.1014 (6) Å
  • α = 80.427 (2)°
  • β = 85.050 (3)°
  • γ = 78.600 (2)°
  • V = 3072.1 (2) Å3
  • Z = 4
  • Mo Kα radiation
  • μ = 0.32 mm−1
  • T = 183 (2) K
  • 0.05 × 0.05 × 0.05 mm

Data collection

  • Nonius KappaCCD diffractometer
  • Absorption correction: none
  • 21966 measured reflections
  • 13946 independent reflections
  • 7422 reflections with I > 2σ(I)
  • R int = 0.042

Refinement

  • R[F 2 > 2σ(F 2)] = 0.087
  • wR(F 2) = 0.245
  • S = 1.02
  • 13946 reflections
  • 665 parameters
  • H-atom parameters constrained
  • Δρmax = 1.19 e Å−3
  • Δρmin = −1.10 e Å−3

Data collection: COLLECT (Nonius, 1998 [triangle]); cell refinement: DENZO (Otwinowski & Minor, 1997 [triangle]); data reduction: DENZO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: XP (Siemens, 1990 [triangle]); software used to prepare material for publication: XP.

Table 1
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808037380/hg2433sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808037380/hg2433Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

Financial support from the Deutsche Forschungsgemeinschaft (SFB 436) is gratefully acknowledged.

supplementary crystallographic information

Comment

In a recent report we published the ruthenium catalyzed synthesis of chiral bis-lactams from the title compound, carbon monoxide and ethylene (Imhof & Göbel, 2005). In addition to the experimental procedure described in this reference we further purified the title compound by recrystallization from chloroform.

In the crystal structure two symmetry independent molecules of the title compound as well as two additional solvent molecules are observed in one asymmetric unit. The solvent molecules interact with the diimines via weak C—H···N hydrogen bonds (Desiraju & Steiner, 1999). As it is expected the cyclohexyl rings all adopt chair conformations whereas the 3-phenyl-allylidene units show an all-trans configuration leading to a streched shape of the molecules of the title compound (Figure 1). All bond lengths and angles are of expected values.

Experimental

The title compund was synthesized according to a literature procedure published by some of us (Imhof & Göbel, 2005). Identity was shown by comparison of the 1H-NMR spectrum of the title compound with the reported spectra. Recrystallization of the title compound from anhydrous chloroform yielded the title compound as colourless crystals suitable for X-ray diffraction.

Refinement

Hydrogen atoms were calculated in idealized positions and refined with distances of 1.00 Å (R3C—H), 0.99 Å (R2C—H2), and 0.95 Å (aromatic and olefinic CH). All hydrogen atoms were refined using a riding model with Uiso(H) = 1.2 times Uiso(C).

Figures

Fig. 1.
The molecular structure of the title compound showing the labelling scheme. Displacement ellipsoids are presented at the 50% probalitiy level.

Crystal data

C31H38N2·CHCl3Z = 4
Mr = 558.03F000 = 1184
Triclinic, P1Dx = 1.206 Mg m3
Hall symbol: -P 1Mo Kα radiation λ = 0.71073 Å
a = 11.7987 (6) ÅCell parameters from 21966 reflections
b = 15.7755 (7) Åθ = 1.8–27.5º
c = 17.1014 (6) ŵ = 0.32 mm1
α = 80.427 (2)ºT = 183 (2) K
β = 85.050 (3)ºPrism, colourless
γ = 78.600 (2)º0.05 × 0.05 × 0.05 mm
V = 3072.1 (2) Å3

Data collection

Nonius KappaCCD diffractometer7422 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.042
Monochromator: graphiteθmax = 27.5º
T = 183(2) Kθmin = 1.8º
[var phi] and ω scansh = −14→15
Absorption correction: nonek = −19→20
21966 measured reflectionsl = −21→22
13946 independent reflections

Refinement

Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.087H-atom parameters constrained
wR(F2) = 0.245  w = 1/[σ2(Fo2) + (0.0937P)2 + 3.8368P] where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max < 0.001
13946 reflectionsΔρmax = 1.19 e Å3
665 parametersΔρmin = −1.10 e Å3
Primary atom site location: structure-invariant direct methodsExtinction correction: none

Special details

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)

xyzUiso*/UeqOcc. (<1)
Cl1A−0.20422 (15)0.01123 (10)0.88109 (8)0.0856 (5)
C1CA−0.2530 (4)−0.0378 (3)0.8091 (2)0.0461 (10)
H1CA−0.3003−0.08120.83660.055*
Cl2A−0.13634 (11)−0.09314 (8)0.75561 (7)0.0647 (3)
Cl3A−0.34129 (12)0.04143 (8)0.74472 (7)0.0674 (4)
C1CB0.2011 (4)−0.0005 (3)0.8305 (2)0.0515 (11)
H1CB0.1726−0.05720.84110.062*0.557 (4)
H1CC0.1800−0.05970.83690.062*0.443 (4)
Cl1B0.2124 (3)0.03085 (18)0.92234 (15)0.0749 (8)*0.557 (4)
Cl2B0.3314 (3)−0.0183 (2)0.7783 (2)0.0935 (11)*0.557 (4)
Cl3B0.0942 (2)0.07801 (15)0.77647 (15)0.0577 (7)*0.557 (4)
Cl10.1498 (5)0.0370 (3)0.9204 (2)0.0926 (13)*0.443 (4)
Cl20.3543 (3)0.0038 (2)0.8121 (2)0.0704 (11)*0.443 (4)
Cl30.1358 (3)0.0609 (2)0.7467 (2)0.0713 (10)*0.443 (4)
N1A−0.1572 (3)0.1952 (2)1.14817 (17)0.0415 (8)
N2A−0.3270 (3)0.3467 (2)0.52704 (17)0.0414 (8)
C1A−0.1508 (3)0.0981 (2)1.4641 (2)0.0391 (9)
H1AA−0.20810.08601.43410.047*
C2A−0.1375 (4)0.0566 (3)1.5416 (2)0.0442 (9)
H2AA−0.18530.01601.56430.053*
C3A−0.0550 (4)0.0741 (2)1.5858 (2)0.0442 (10)
H3AA−0.04640.04551.63900.053*
C4A0.0149 (4)0.1326 (3)1.5534 (2)0.0448 (10)
H4AA0.07240.14411.58380.054*
C5A0.0006 (4)0.1748 (3)1.4760 (2)0.0430 (9)
H5AA0.04750.21641.45420.052*
C6A−0.0808 (3)0.1577 (2)1.4297 (2)0.0358 (8)
C7A−0.0902 (3)0.2015 (2)1.3472 (2)0.0379 (8)
H7AA−0.05850.25331.33430.045*
C8A−0.1375 (3)0.1781 (2)1.2883 (2)0.0387 (9)
H8AA−0.17620.12971.29920.046*
C9A−0.1313 (3)0.2245 (2)1.2078 (2)0.0390 (9)
H9AA−0.10680.27931.19930.047*
C10A−0.1391 (3)0.2465 (2)1.06957 (19)0.0376 (8)
H10A−0.13280.30701.07670.045*
C11A−0.2413 (4)0.2523 (3)1.0188 (2)0.0454 (10)
H11B−0.31320.28091.04530.055*
H11C−0.25050.19261.01310.055*
C12A−0.2221 (4)0.3047 (3)0.9363 (2)0.0453 (10)
H12A−0.28830.30610.90400.054*
H12B−0.21960.36570.94210.054*
C13A−0.1109 (3)0.2661 (2)0.8933 (2)0.0372 (8)
H13B−0.11740.20670.88320.045*
C14A−0.0085 (3)0.2565 (3)0.9457 (2)0.0438 (9)
H14A0.06240.22630.91930.053*
H14B0.00390.31550.95130.053*
C15A−0.0277 (4)0.2051 (3)1.0286 (2)0.0455 (10)
H15A−0.03140.14401.02390.055*
H15B0.03830.20381.06110.055*
C16A−0.0882 (4)0.3224 (3)0.8133 (2)0.0423 (9)
H16B−0.01050.29780.79130.051*
H16C−0.08540.38190.82360.051*
C17A−0.1754 (4)0.3311 (2)0.7494 (2)0.0382 (9)
H17A−0.25520.34690.77410.046*
C18A−0.1677 (4)0.2467 (2)0.7156 (2)0.0409 (9)
H18A−0.18460.20000.75880.049*
H18B−0.08790.22840.69340.049*
C19A−0.2534 (3)0.2583 (2)0.6502 (2)0.0390 (9)
H19A−0.24380.20300.62810.047*
H19B−0.33340.27090.67370.047*
C20A−0.2355 (3)0.3322 (2)0.5832 (2)0.0387 (8)
H20A−0.15810.31690.55510.046*
C21A−0.2427 (4)0.4169 (3)0.6173 (2)0.0459 (10)
H21A−0.22590.46380.57420.055*
H21B−0.32210.43530.64000.055*
C22A−0.1564 (4)0.4042 (3)0.6818 (2)0.0454 (10)
H22C−0.07680.39030.65790.054*
H22D−0.16390.45950.70350.054*
C23A−0.2978 (3)0.3601 (2)0.4536 (2)0.0377 (8)
H23C−0.21810.35700.43750.045*
C24A−0.3826 (4)0.3801 (2)0.3935 (2)0.0387 (8)
H24A−0.46210.38410.41010.046*
C25A−0.3535 (4)0.3931 (2)0.3157 (2)0.0398 (9)
H25A−0.27310.38760.30130.048*
C26A−0.4314 (3)0.4148 (2)0.2500 (2)0.0361 (8)
C27A−0.5512 (4)0.4289 (3)0.2610 (2)0.0432 (9)
H27B−0.58560.42400.31350.052*
C28A−0.6215 (4)0.4501 (3)0.1973 (3)0.0527 (11)
H28A−0.70340.46020.20610.063*
C29A−0.5722 (4)0.4565 (3)0.1206 (2)0.0535 (11)
H29A−0.62010.47090.07660.064*
C30A−0.4547 (4)0.4421 (3)0.1083 (2)0.0565 (12)
H30B−0.42110.44620.05560.068*
C31A−0.3840 (4)0.4216 (3)0.1719 (2)0.0482 (10)
H31A−0.30220.41200.16230.058*
N1B0.3897 (3)0.1944 (2)1.13968 (17)0.0457 (8)
N2B0.1718 (3)0.3737 (2)0.52557 (18)0.0445 (8)
C1B0.3739 (4)0.1107 (3)1.4516 (2)0.0440 (9)
H1BA0.32020.10161.41680.053*
C2B0.3636 (4)0.0788 (3)1.5316 (2)0.0499 (10)
H2BA0.30360.04741.55140.060*
C3B0.4405 (4)0.0923 (3)1.5829 (2)0.0502 (11)
H3BA0.43370.06961.63780.060*
C4B0.5262 (4)0.1384 (3)1.5547 (2)0.0495 (11)
H4BA0.57810.14851.59010.059*
C5B0.5372 (4)0.1703 (2)1.4742 (2)0.0413 (9)
H5BA0.59680.20231.45500.050*
C6B0.4619 (3)0.1561 (2)1.4213 (2)0.0374 (8)
C7B0.4796 (3)0.1887 (2)1.3365 (2)0.0403 (9)
H7BA0.54080.22031.32200.048*
C8B0.4188 (4)0.1786 (3)1.2778 (2)0.0425 (9)
H8BA0.35480.14971.29090.051*
C9B0.4451 (4)0.2094 (3)1.1947 (2)0.0424 (9)
H9BA0.50570.24181.18100.051*
C10B0.4256 (3)0.2249 (3)1.0578 (2)0.0433 (9)
H10B0.48900.25871.05770.052*
C11B0.3236 (4)0.2845 (3)1.0155 (2)0.0495 (10)
H11A0.29630.33601.04290.059*
H11D0.25890.25251.01760.059*
C12B0.3589 (4)0.3152 (3)0.9288 (2)0.0508 (10)
H12C0.29050.35150.90220.061*
H12D0.41790.35240.92710.061*
C13B0.4077 (3)0.2398 (3)0.8834 (2)0.0394 (9)
H13A0.34460.20670.88040.047*
C14B0.5055 (4)0.1779 (3)0.9279 (2)0.0524 (11)
H14C0.53100.12610.90070.063*
H14D0.57220.20780.92620.063*
C15B0.4705 (4)0.1475 (3)1.0142 (2)0.0530 (11)
H15C0.40940.11201.01630.064*
H15D0.53810.11001.04080.064*
C16B0.4499 (3)0.2722 (3)0.7983 (2)0.0411 (9)
H16A0.50360.31250.80100.049*
H16D0.49510.22130.77560.049*
C17B0.3572 (3)0.3192 (2)0.7408 (2)0.0370 (8)
H17B0.30900.36890.76500.044*
C18B0.2778 (4)0.2588 (3)0.7262 (2)0.0447 (10)
H18C0.23390.24170.77640.054*
H18D0.32550.20490.70990.054*
C19B0.1925 (4)0.3011 (3)0.6625 (2)0.0477 (10)
H19C0.14600.25820.65340.057*
H19D0.13900.35140.68100.057*
C20B0.2557 (3)0.3323 (2)0.5850 (2)0.0398 (9)
H20B0.30820.28130.56550.048*
C21B0.3270 (4)0.3984 (3)0.5996 (2)0.0434 (9)
H21C0.36880.41890.54950.052*
H21D0.27490.44970.61750.052*
C22B0.4135 (3)0.3570 (3)0.6623 (2)0.0432 (9)
H22A0.45660.40160.67230.052*
H22B0.47000.30960.64150.052*
C23B0.1876 (4)0.3462 (2)0.4590 (2)0.0416 (9)
H23A0.25040.29980.45150.050*
C24B0.1127 (4)0.3837 (3)0.3941 (2)0.0417 (9)
H24B0.04780.42820.40250.050*
C25B0.1320 (3)0.3576 (2)0.3230 (2)0.0407 (9)
H25B0.19490.31050.31780.049*
C26B0.0667 (3)0.3937 (2)0.2519 (2)0.0357 (8)
C27B−0.0348 (3)0.4559 (3)0.2529 (2)0.0424 (9)
H27A−0.06560.47480.30170.051*
C28B−0.0914 (4)0.4907 (3)0.1841 (2)0.0487 (10)
H28B−0.16060.53320.18590.058*
C29B−0.0476 (4)0.4638 (3)0.1125 (2)0.0468 (10)
H29B−0.08580.48860.06510.056*
C30B0.0510 (4)0.4015 (3)0.1104 (2)0.0461 (10)
H30A0.08060.38250.06160.055*
C31B0.1076 (4)0.3662 (3)0.1794 (2)0.0431 (9)
H31B0.17540.32240.17730.052*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Cl1A0.1030 (12)0.0857 (10)0.0740 (9)−0.0116 (8)−0.0355 (8)−0.0209 (7)
C1CA0.047 (3)0.047 (2)0.041 (2)−0.0064 (19)−0.0025 (18)−0.0005 (17)
Cl2A0.0523 (7)0.0630 (7)0.0708 (7)−0.0030 (6)0.0100 (6)−0.0035 (6)
Cl3A0.0736 (9)0.0570 (7)0.0629 (7)0.0066 (6)−0.0216 (6)0.0021 (5)
C1CB0.067 (3)0.042 (2)0.044 (2)−0.012 (2)−0.005 (2)−0.0004 (18)
N1A0.050 (2)0.0425 (18)0.0315 (16)−0.0120 (16)−0.0056 (14)0.0001 (13)
N2A0.045 (2)0.0457 (18)0.0337 (17)−0.0096 (15)−0.0099 (14)−0.0024 (14)
C1A0.039 (2)0.046 (2)0.0362 (19)−0.0130 (18)−0.0005 (16)−0.0099 (16)
C2A0.051 (3)0.045 (2)0.036 (2)−0.0148 (19)0.0088 (17)−0.0038 (16)
C3A0.062 (3)0.040 (2)0.0282 (18)−0.008 (2)−0.0022 (17)−0.0016 (15)
C4A0.056 (3)0.046 (2)0.0344 (19)−0.012 (2)−0.0076 (18)−0.0061 (17)
C5A0.051 (3)0.042 (2)0.039 (2)−0.0189 (19)−0.0055 (18)−0.0039 (16)
C6A0.044 (2)0.0287 (18)0.0340 (18)−0.0058 (16)0.0018 (16)−0.0066 (14)
C7A0.047 (2)0.0328 (19)0.0327 (18)−0.0078 (17)−0.0008 (16)−0.0021 (15)
C8A0.045 (2)0.039 (2)0.0329 (19)−0.0109 (18)−0.0018 (16)−0.0037 (15)
C9A0.043 (2)0.039 (2)0.0344 (19)−0.0070 (17)−0.0065 (16)−0.0010 (15)
C10A0.046 (2)0.038 (2)0.0287 (17)−0.0133 (17)−0.0053 (16)0.0016 (15)
C11A0.040 (2)0.059 (3)0.036 (2)−0.014 (2)−0.0059 (17)0.0038 (18)
C12A0.046 (2)0.056 (2)0.0325 (19)−0.011 (2)−0.0089 (17)0.0023 (17)
C13A0.044 (2)0.0362 (19)0.0328 (18)−0.0119 (17)−0.0062 (16)−0.0007 (15)
C14A0.038 (2)0.058 (2)0.0333 (19)−0.0087 (19)−0.0048 (16)0.0002 (17)
C15A0.046 (2)0.053 (2)0.036 (2)−0.008 (2)−0.0099 (17)0.0004 (17)
C16A0.048 (2)0.050 (2)0.0323 (19)−0.0203 (19)−0.0075 (17)−0.0005 (16)
C17A0.048 (2)0.037 (2)0.0302 (18)−0.0134 (17)−0.0068 (16)0.0020 (15)
C18A0.049 (2)0.036 (2)0.038 (2)−0.0098 (18)−0.0136 (17)−0.0018 (16)
C19A0.042 (2)0.038 (2)0.039 (2)−0.0094 (17)−0.0098 (16)−0.0048 (16)
C20A0.040 (2)0.044 (2)0.0320 (18)−0.0095 (17)−0.0056 (16)−0.0041 (15)
C21A0.058 (3)0.040 (2)0.040 (2)−0.0144 (19)−0.0134 (18)0.0033 (16)
C22A0.066 (3)0.043 (2)0.0326 (19)−0.024 (2)−0.0125 (18)0.0005 (16)
C23A0.042 (2)0.0363 (19)0.037 (2)−0.0098 (17)−0.0080 (16)−0.0071 (15)
C24A0.043 (2)0.038 (2)0.037 (2)−0.0115 (17)−0.0050 (16)−0.0051 (15)
C25A0.040 (2)0.041 (2)0.039 (2)−0.0079 (17)−0.0040 (16)−0.0055 (16)
C26A0.042 (2)0.0332 (19)0.0330 (18)−0.0058 (16)−0.0037 (16)−0.0048 (14)
C27A0.045 (2)0.044 (2)0.040 (2)−0.0058 (18)−0.0054 (17)−0.0049 (17)
C28A0.044 (3)0.055 (3)0.057 (3)−0.006 (2)−0.011 (2)−0.002 (2)
C29A0.063 (3)0.051 (2)0.046 (2)−0.010 (2)−0.023 (2)0.0042 (19)
C30A0.072 (3)0.063 (3)0.032 (2)−0.012 (2)−0.008 (2)0.0024 (19)
C31A0.045 (3)0.058 (3)0.040 (2)−0.009 (2)−0.0050 (18)0.0000 (18)
N1B0.050 (2)0.057 (2)0.0311 (16)−0.0172 (17)−0.0049 (14)0.0007 (14)
N2B0.048 (2)0.0442 (18)0.0397 (18)−0.0090 (16)−0.0117 (15)0.0046 (14)
C1B0.052 (3)0.043 (2)0.040 (2)−0.0170 (19)−0.0079 (18)−0.0033 (17)
C2B0.062 (3)0.043 (2)0.045 (2)−0.018 (2)0.002 (2)−0.0023 (18)
C3B0.071 (3)0.041 (2)0.036 (2)−0.008 (2)−0.007 (2)−0.0005 (17)
C4B0.062 (3)0.049 (2)0.039 (2)−0.005 (2)−0.018 (2)−0.0074 (18)
C5B0.045 (2)0.037 (2)0.044 (2)−0.0094 (18)−0.0100 (17)−0.0049 (16)
C6B0.046 (2)0.0311 (18)0.0361 (19)−0.0081 (17)−0.0071 (16)−0.0041 (15)
C7B0.045 (2)0.037 (2)0.039 (2)−0.0096 (18)−0.0088 (17)−0.0015 (16)
C8B0.043 (2)0.048 (2)0.037 (2)−0.0125 (19)−0.0035 (17)−0.0033 (16)
C9B0.047 (2)0.045 (2)0.036 (2)−0.0102 (19)−0.0055 (17)−0.0028 (16)
C10B0.042 (2)0.057 (2)0.0330 (19)−0.0173 (19)−0.0028 (16)−0.0013 (17)
C11B0.048 (3)0.061 (3)0.036 (2)0.000 (2)−0.0038 (18)−0.0075 (18)
C12B0.054 (3)0.055 (3)0.036 (2)0.001 (2)0.0005 (18)−0.0026 (18)
C13B0.037 (2)0.049 (2)0.0322 (18)−0.0074 (18)−0.0071 (15)−0.0040 (16)
C14B0.056 (3)0.057 (3)0.037 (2)0.005 (2)−0.0060 (19)−0.0039 (18)
C15B0.057 (3)0.056 (3)0.039 (2)0.003 (2)−0.0100 (19)−0.0006 (19)
C16B0.036 (2)0.052 (2)0.0333 (19)−0.0065 (18)−0.0044 (16)−0.0020 (16)
C17B0.037 (2)0.040 (2)0.0329 (18)−0.0060 (17)−0.0027 (15)−0.0039 (15)
C18B0.053 (3)0.047 (2)0.0349 (19)−0.017 (2)−0.0111 (17)0.0053 (16)
C19B0.050 (3)0.056 (2)0.041 (2)−0.025 (2)−0.0122 (18)0.0027 (18)
C20B0.045 (2)0.037 (2)0.0353 (19)−0.0058 (17)−0.0118 (16)0.0021 (15)
C21B0.044 (2)0.044 (2)0.040 (2)−0.0136 (19)−0.0086 (17)0.0069 (17)
C22B0.041 (2)0.051 (2)0.038 (2)−0.0145 (19)−0.0075 (17)0.0020 (17)
C23B0.047 (2)0.035 (2)0.042 (2)−0.0130 (18)−0.0085 (17)0.0048 (16)
C24B0.045 (2)0.041 (2)0.040 (2)−0.0160 (18)−0.0107 (17)0.0049 (16)
C25B0.043 (2)0.035 (2)0.044 (2)−0.0095 (17)−0.0127 (17)0.0013 (16)
C26B0.040 (2)0.0328 (19)0.0360 (19)−0.0139 (17)−0.0070 (16)0.0002 (15)
C27B0.044 (2)0.046 (2)0.039 (2)−0.0104 (19)−0.0036 (17)−0.0064 (17)
C28B0.043 (2)0.050 (2)0.050 (2)−0.0014 (19)−0.0115 (19)−0.0032 (19)
C29B0.051 (3)0.051 (2)0.040 (2)−0.016 (2)−0.0167 (18)0.0055 (18)
C30B0.043 (2)0.059 (3)0.037 (2)−0.014 (2)−0.0031 (17)−0.0069 (18)
C31B0.040 (2)0.047 (2)0.043 (2)−0.0105 (18)−0.0031 (17)−0.0070 (17)

Geometric parameters (Å, °)

Cl1A—C1CA1.749 (4)C28A—H28A0.9500
C1CA—Cl2A1.751 (4)C29A—C30A1.363 (7)
C1CA—Cl3A1.757 (4)C29A—H29A0.9500
C1CA—H1CA1.0000C30A—C31A1.385 (6)
C1CB—Cl2B1.708 (6)C30A—H30B0.9500
C1CB—Cl31.738 (5)C31A—H31A0.9500
C1CB—Cl1B1.747 (5)N1B—C9B1.269 (5)
C1CB—Cl11.755 (6)N1B—C10B1.459 (5)
C1CB—Cl3B1.783 (5)N2B—C23B1.271 (5)
C1CB—Cl21.821 (6)N2B—C20B1.462 (4)
C1CB—H1CB1.0000C1B—C2B1.380 (5)
C1CB—H1CC1.0001C1B—C6B1.391 (5)
N1A—C9A1.270 (5)C1B—H1BA0.9500
N1A—C10A1.471 (4)C2B—C3B1.384 (6)
N2A—C23A1.268 (5)C2B—H2BA0.9500
N2A—C20A1.467 (4)C3B—C4B1.368 (6)
C1A—C2A1.384 (5)C3B—H3BA0.9500
C1A—C6A1.396 (5)C4B—C5B1.389 (5)
C1A—H1AA0.9500C4B—H4BA0.9500
C2A—C3A1.377 (5)C5B—C6B1.394 (5)
C2A—H2AA0.9500C5B—H5BA0.9500
C3A—C4A1.376 (6)C6B—C7B1.468 (5)
C3A—H3AA0.9500C7B—C8B1.330 (5)
C4A—C5A1.387 (5)C7B—H7BA0.9500
C4A—H4AA0.9500C8B—C9B1.452 (5)
C5A—C6A1.388 (5)C8B—H8BA0.9500
C5A—H5AA0.9500C9B—H9BA0.9500
C6A—C7A1.467 (5)C10B—C15B1.519 (6)
C7A—C8A1.328 (5)C10B—C11B1.528 (6)
C7A—H7AA0.9500C10B—H10B1.0000
C8A—C9A1.451 (5)C11B—C12B1.530 (5)
C8A—H8AA0.9500C11B—H11A0.9900
C9A—H9AA0.9500C11B—H11D0.9900
C10A—C15A1.516 (6)C12B—C13B1.519 (6)
C10A—C11A1.526 (5)C12B—H12C0.9900
C10A—H10A1.0000C12B—H12D0.9900
C11A—C12A1.535 (5)C13B—C14B1.525 (5)
C11A—H11B0.9900C13B—C16B1.535 (5)
C11A—H11C0.9900C13B—H13A1.0000
C12A—C13A1.516 (6)C14B—C15B1.521 (5)
C12A—H12A0.9900C14B—H14C0.9900
C12A—H12B0.9900C14B—H14D0.9900
C13A—C16A1.535 (5)C15B—H15C0.9900
C13A—C14A1.535 (5)C15B—H15D0.9900
C13A—H13B1.0000C16B—C17B1.528 (5)
C14A—C15A1.535 (5)C16B—H16A0.9900
C14A—H14A0.9900C16B—H16D0.9900
C14A—H14B0.9900C17B—C18B1.524 (5)
C15A—H15A0.9900C17B—C22B1.528 (5)
C15A—H15B0.9900C17B—H17B1.0000
C16A—C17A1.536 (5)C18B—C19B1.525 (5)
C16A—H16B0.9900C18B—H18C0.9900
C16A—H16C0.9900C18B—H18D0.9900
C17A—C18A1.520 (5)C19B—C20B1.520 (5)
C17A—C22A1.527 (5)C19B—H19C0.9900
C17A—H17A1.0000C19B—H19D0.9900
C18A—C19A1.536 (5)C20B—C21B1.526 (5)
C18A—H18A0.9900C20B—H20B1.0000
C18A—H18B0.9900C21B—C22B1.520 (5)
C19A—C20A1.526 (5)C21B—H21C0.9900
C19A—H19A0.9900C21B—H21D0.9900
C19A—H19B0.9900C22B—H22A0.9900
C20A—C21A1.529 (5)C22B—H22B0.9900
C20A—H20A1.0000C23B—C24B1.452 (5)
C21A—C22A1.527 (5)C23B—H23A0.9500
C21A—H21A0.9900C24B—C25B1.334 (5)
C21A—H21B0.9900C24B—H24B0.9500
C22A—H22C0.9900C25B—C26B1.468 (5)
C22A—H22D0.9900C25B—H25B0.9500
C23A—C24A1.450 (5)C26B—C27B1.391 (5)
C23A—H23C0.9500C26B—C31B1.397 (5)
C24A—C25A1.337 (5)C27B—C28B1.381 (5)
C24A—H24A0.9500C27B—H27A0.9500
C25A—C26A1.466 (5)C28B—C29B1.386 (6)
C25A—H25A0.9500C28B—H28B0.9500
C26A—C27A1.388 (5)C29B—C30B1.368 (6)
C26A—C31A1.398 (5)C29B—H29B0.9500
C27A—C28A1.384 (5)C30B—C31B1.384 (5)
C27A—H27B0.9500C30B—H30A0.9500
C28A—C29A1.384 (6)C31B—H31B0.9500
Cl1A—C1CA—Cl2A110.9 (2)C27A—C26A—C25A123.3 (3)
Cl1A—C1CA—Cl3A110.1 (2)C31A—C26A—C25A119.1 (4)
Cl2A—C1CA—Cl3A110.5 (2)C28A—C27A—C26A121.4 (4)
Cl1A—C1CA—H1CA108.4C28A—C27A—H27B119.3
Cl2A—C1CA—H1CA108.4C26A—C27A—H27B119.3
Cl3A—C1CA—H1CA108.4C29A—C28A—C27A119.7 (4)
Cl2B—C1CB—Cl390.9 (3)C29A—C28A—H28A120.1
Cl2B—C1CB—Cl1B112.5 (3)C27A—C28A—H28A120.1
Cl3—C1CB—Cl1B129.0 (3)C30A—C29A—C28A119.9 (4)
Cl2B—C1CB—Cl1136.2 (3)C30A—C29A—H29A120.0
Cl3—C1CB—Cl1115.0 (3)C28A—C29A—H29A120.0
Cl1B—C1CB—Cl124.00 (16)C29A—C30A—C31A120.6 (4)
Cl2B—C1CB—Cl3B112.8 (3)C29A—C30A—H30B119.7
Cl3—C1CB—Cl3B23.67 (13)C31A—C30A—H30B119.7
Cl1B—C1CB—Cl3B109.3 (3)C30A—C31A—C26A120.8 (4)
Cl1—C1CB—Cl3B92.1 (3)C30A—C31A—H31A119.6
Cl2B—C1CB—Cl226.34 (14)C26A—C31A—H31A119.6
Cl3—C1CB—Cl2104.8 (3)C9B—N1B—C10B118.0 (3)
Cl1B—C1CB—Cl286.5 (2)C23B—N2B—C20B116.4 (3)
Cl1—C1CB—Cl2109.9 (3)C2B—C1B—C6B120.7 (4)
Cl3B—C1CB—Cl2120.8 (3)C2B—C1B—H1BA119.7
Cl2B—C1CB—H1CB107.3C6B—C1B—H1BA119.7
Cl3—C1CB—H1CB107.6C1B—C2B—C3B120.2 (4)
Cl1B—C1CB—H1CB107.3C1B—C2B—H2BA119.9
Cl1—C1CB—H1CB98.0C3B—C2B—H2BA119.9
Cl3B—C1CB—H1CB107.3C4B—C3B—C2B120.1 (4)
Cl2—C1CB—H1CB121.9C4B—C3B—H3BA120.0
Cl2B—C1CB—H1CC100.9C2B—C3B—H3BA120.0
Cl3—C1CB—H1CC107.1C3B—C4B—C5B119.9 (4)
Cl1B—C1CB—H1CC111.5C3B—C4B—H4BA120.0
Cl1—C1CB—H1CC103.8C5B—C4B—H4BA120.0
Cl3B—C1CB—H1CC109.6C4B—C5B—C6B120.9 (4)
Cl2—C1CB—H1CC116.4C4B—C5B—H5BA119.6
H1CB—C1CB—H1CC6.5C6B—C5B—H5BA119.6
C9A—N1A—C10A116.9 (3)C1B—C6B—C5B118.2 (3)
C23A—N2A—C20A117.5 (3)C1B—C6B—C7B123.1 (3)
C2A—C1A—C6A120.7 (3)C5B—C6B—C7B118.7 (3)
C2A—C1A—H1AA119.7C8B—C7B—C6B126.8 (4)
C6A—C1A—H1AA119.7C8B—C7B—H7BA116.6
C3A—C2A—C1A120.1 (4)C6B—C7B—H7BA116.6
C3A—C2A—H2AA119.9C7B—C8B—C9B123.5 (4)
C1A—C2A—H2AA119.9C7B—C8B—H8BA118.2
C4A—C3A—C2A120.4 (3)C9B—C8B—H8BA118.2
C4A—C3A—H3AA119.8N1B—C9B—C8B122.0 (4)
C2A—C3A—H3AA119.8N1B—C9B—H9BA119.0
C3A—C4A—C5A119.3 (4)C8B—C9B—H9BA119.0
C3A—C4A—H4AA120.3N1B—C10B—C15B110.1 (3)
C5A—C4A—H4AA120.3N1B—C10B—C11B110.0 (3)
C4A—C5A—C6A121.5 (4)C15B—C10B—C11B109.7 (3)
C4A—C5A—H5AA119.2N1B—C10B—H10B109.0
C6A—C5A—H5AA119.2C15B—C10B—H10B109.0
C5A—C6A—C1A117.9 (3)C11B—C10B—H10B109.0
C5A—C6A—C7A119.7 (3)C10B—C11B—C12B110.7 (4)
C1A—C6A—C7A122.4 (3)C10B—C11B—H11A109.5
C8A—C7A—C6A128.3 (3)C12B—C11B—H11A109.5
C8A—C7A—H7AA115.9C10B—C11B—H11D109.5
C6A—C7A—H7AA115.9C12B—C11B—H11D109.5
C7A—C8A—C9A121.7 (3)H11A—C11B—H11D108.1
C7A—C8A—H8AA119.2C13B—C12B—C11B112.8 (3)
C9A—C8A—H8AA119.2C13B—C12B—H12C109.0
N1A—C9A—C8A123.1 (3)C11B—C12B—H12C109.0
N1A—C9A—H9AA118.5C13B—C12B—H12D109.0
C8A—C9A—H9AA118.5C11B—C12B—H12D109.0
N1A—C10A—C15A110.0 (3)H12C—C12B—H12D107.8
N1A—C10A—C11A110.4 (3)C12B—C13B—C14B109.9 (3)
C15A—C10A—C11A110.2 (3)C12B—C13B—C16B111.8 (3)
N1A—C10A—H10A108.8C14B—C13B—C16B110.6 (3)
C15A—C10A—H10A108.8C12B—C13B—H13A108.1
C11A—C10A—H10A108.8C14B—C13B—H13A108.1
C10A—C11A—C12A110.6 (3)C16B—C13B—H13A108.1
C10A—C11A—H11B109.5C15B—C14B—C13B112.9 (4)
C12A—C11A—H11B109.5C15B—C14B—H14C109.0
C10A—C11A—H11C109.5C13B—C14B—H14C109.0
C12A—C11A—H11C109.5C15B—C14B—H14D109.0
H11B—C11A—H11C108.1C13B—C14B—H14D109.0
C13A—C12A—C11A112.4 (3)H14C—C14B—H14D107.8
C13A—C12A—H12A109.1C10B—C15B—C14B111.0 (4)
C11A—C12A—H12A109.1C10B—C15B—H15C109.4
C13A—C12A—H12B109.1C14B—C15B—H15C109.4
C11A—C12A—H12B109.1C10B—C15B—H15D109.4
H12A—C12A—H12B107.9C14B—C15B—H15D109.4
C12A—C13A—C16A112.0 (3)H15C—C15B—H15D108.0
C12A—C13A—C14A109.7 (3)C17B—C16B—C13B116.9 (3)
C16A—C13A—C14A109.5 (3)C17B—C16B—H16A108.1
C12A—C13A—H13B108.5C13B—C16B—H16A108.1
C16A—C13A—H13B108.5C17B—C16B—H16D108.1
C14A—C13A—H13B108.5C13B—C16B—H16D108.1
C15A—C14A—C13A112.6 (3)H16A—C16B—H16D107.3
C15A—C14A—H14A109.1C18B—C17B—C16B111.7 (3)
C13A—C14A—H14A109.1C18B—C17B—C22B110.3 (3)
C15A—C14A—H14B109.1C16B—C17B—C22B110.3 (3)
C13A—C14A—H14B109.1C18B—C17B—H17B108.1
H14A—C14A—H14B107.8C16B—C17B—H17B108.1
C10A—C15A—C14A110.8 (3)C22B—C17B—H17B108.1
C10A—C15A—H15A109.5C17B—C18B—C19B112.8 (3)
C14A—C15A—H15A109.5C17B—C18B—H18C109.0
C10A—C15A—H15B109.5C19B—C18B—H18C109.0
C14A—C15A—H15B109.5C17B—C18B—H18D109.0
H15A—C15A—H15B108.1C19B—C18B—H18D109.0
C13A—C16A—C17A117.0 (3)H18C—C18B—H18D107.8
C13A—C16A—H16B108.1C20B—C19B—C18B111.0 (3)
C17A—C16A—H16B108.1C20B—C19B—H19C109.4
C13A—C16A—H16C108.1C18B—C19B—H19C109.4
C17A—C16A—H16C108.1C20B—C19B—H19D109.4
H16B—C16A—H16C107.3C18B—C19B—H19D109.4
C18A—C17A—C22A109.1 (3)H19C—C19B—H19D108.0
C18A—C17A—C16A112.7 (3)N2B—C20B—C19B109.7 (3)
C22A—C17A—C16A110.2 (3)N2B—C20B—C21B109.5 (3)
C18A—C17A—H17A108.3C19B—C20B—C21B109.0 (3)
C22A—C17A—H17A108.3N2B—C20B—H20B109.5
C16A—C17A—H17A108.3C19B—C20B—H20B109.5
C17A—C18A—C19A111.4 (3)C21B—C20B—H20B109.5
C17A—C18A—H18A109.3C22B—C21B—C20B110.3 (3)
C19A—C18A—H18A109.3C22B—C21B—H21C109.6
C17A—C18A—H18B109.3C20B—C21B—H21C109.6
C19A—C18A—H18B109.3C22B—C21B—H21D109.6
H18A—C18A—H18B108.0C20B—C21B—H21D109.6
C20A—C19A—C18A112.1 (3)H21C—C21B—H21D108.1
C20A—C19A—H19A109.2C21B—C22B—C17B113.4 (3)
C18A—C19A—H19A109.2C21B—C22B—H22A108.9
C20A—C19A—H19B109.2C17B—C22B—H22A108.9
C18A—C19A—H19B109.2C21B—C22B—H22B108.9
H19A—C19A—H19B107.9C17B—C22B—H22B108.9
N2A—C20A—C19A109.8 (3)H22A—C22B—H22B107.7
N2A—C20A—C21A108.0 (3)N2B—C23B—C24B122.0 (4)
C19A—C20A—C21A109.7 (3)N2B—C23B—H23A119.0
N2A—C20A—H20A109.8C24B—C23B—H23A119.0
C19A—C20A—H20A109.8C25B—C24B—C23B122.2 (4)
C21A—C20A—H20A109.8C25B—C24B—H24B118.9
C22A—C21A—C20A110.8 (3)C23B—C24B—H24B118.9
C22A—C21A—H21A109.5C24B—C25B—C26B127.1 (4)
C20A—C21A—H21A109.5C24B—C25B—H25B116.4
C22A—C21A—H21B109.5C26B—C25B—H25B116.4
C20A—C21A—H21B109.5C27B—C26B—C31B117.7 (3)
H21A—C21A—H21B108.1C27B—C26B—C25B122.7 (3)
C17A—C22A—C21A112.3 (3)C31B—C26B—C25B119.5 (4)
C17A—C22A—H22C109.1C28B—C27B—C26B120.9 (4)
C21A—C22A—H22C109.1C28B—C27B—H27A119.5
C17A—C22A—H22D109.1C26B—C27B—H27A119.5
C21A—C22A—H22D109.1C27B—C28B—C29B120.2 (4)
H22C—C22A—H22D107.9C27B—C28B—H28B119.9
N2A—C23A—C24A121.8 (4)C29B—C28B—H28B119.9
N2A—C23A—H23C119.1C30B—C29B—C28B119.8 (4)
C24A—C23A—H23C119.1C30B—C29B—H29B120.1
C25A—C24A—C23A122.8 (4)C28B—C29B—H29B120.1
C25A—C24A—H24A118.6C29B—C30B—C31B120.1 (4)
C23A—C24A—H24A118.6C29B—C30B—H30A119.9
C24A—C25A—C26A127.5 (4)C31B—C30B—H30A119.9
C24A—C25A—H25A116.2C30B—C31B—C26B121.1 (4)
C26A—C25A—H25A116.2C30B—C31B—H31B119.4
C27A—C26A—C31A117.6 (3)C26B—C31B—H31B119.4
C6A—C1A—C2A—C3A0.3 (6)C6B—C1B—C2B—C3B0.6 (6)
C1A—C2A—C3A—C4A−0.2 (6)C1B—C2B—C3B—C4B0.8 (7)
C2A—C3A—C4A—C5A0.8 (6)C2B—C3B—C4B—C5B−1.1 (7)
C3A—C4A—C5A—C6A−1.6 (6)C3B—C4B—C5B—C6B0.0 (6)
C4A—C5A—C6A—C1A1.8 (6)C2B—C1B—C6B—C5B−1.7 (6)
C4A—C5A—C6A—C7A−177.9 (4)C2B—C1B—C6B—C7B177.7 (4)
C2A—C1A—C6A—C5A−1.1 (6)C4B—C5B—C6B—C1B1.4 (6)
C2A—C1A—C6A—C7A178.5 (4)C4B—C5B—C6B—C7B−178.0 (4)
C5A—C6A—C7A—C8A160.1 (4)C1B—C6B—C7B—C8B−1.7 (6)
C1A—C6A—C7A—C8A−19.5 (6)C5B—C6B—C7B—C8B177.7 (4)
C6A—C7A—C8A—C9A−174.6 (4)C6B—C7B—C8B—C9B−177.0 (4)
C10A—N1A—C9A—C8A−175.9 (3)C10B—N1B—C9B—C8B−177.5 (4)
C7A—C8A—C9A—N1A167.4 (4)C7B—C8B—C9B—N1B175.9 (4)
C9A—N1A—C10A—C15A100.8 (4)C9B—N1B—C10B—C15B115.4 (4)
C9A—N1A—C10A—C11A−137.4 (4)C9B—N1B—C10B—C11B−123.6 (4)
N1A—C10A—C11A—C12A−179.2 (3)N1B—C10B—C11B—C12B−178.5 (3)
C15A—C10A—C11A—C12A−57.6 (4)C15B—C10B—C11B—C12B−57.2 (5)
C10A—C11A—C12A—C13A57.2 (5)C10B—C11B—C12B—C13B56.3 (5)
C11A—C12A—C13A—C16A−176.1 (3)C11B—C12B—C13B—C14B−53.0 (5)
C11A—C12A—C13A—C14A−54.2 (4)C11B—C12B—C13B—C16B−176.2 (3)
C12A—C13A—C14A—C15A53.6 (4)C12B—C13B—C14B—C15B53.0 (5)
C16A—C13A—C14A—C15A176.9 (3)C16B—C13B—C14B—C15B176.9 (4)
N1A—C10A—C15A—C14A178.8 (3)N1B—C10B—C15B—C14B178.5 (3)
C11A—C10A—C15A—C14A56.9 (4)C11B—C10B—C15B—C14B57.3 (5)
C13A—C14A—C15A—C10A−55.7 (4)C13B—C14B—C15B—C10B−56.3 (5)
C12A—C13A—C16A—C17A−64.4 (4)C12B—C13B—C16B—C17B−69.5 (4)
C14A—C13A—C16A—C17A173.6 (3)C14B—C13B—C16B—C17B167.6 (3)
C13A—C16A—C17A—C18A−70.6 (5)C13B—C16B—C17B—C18B−63.9 (4)
C13A—C16A—C17A—C22A167.3 (4)C13B—C16B—C17B—C22B173.1 (3)
C22A—C17A—C18A—C19A−55.6 (4)C16B—C17B—C18B—C19B−174.0 (3)
C16A—C17A—C18A—C19A−178.3 (3)C22B—C17B—C18B—C19B−50.9 (5)
C17A—C18A—C19A—C20A56.6 (4)C17B—C18B—C19B—C20B56.2 (5)
C23A—N2A—C20A—C19A−138.2 (3)C23B—N2B—C20B—C19B−128.1 (4)
C23A—N2A—C20A—C21A102.3 (4)C23B—N2B—C20B—C21B112.2 (4)
C18A—C19A—C20A—N2A−173.9 (3)C18B—C19B—C20B—N2B−179.1 (3)
C18A—C19A—C20A—C21A−55.4 (4)C18B—C19B—C20B—C21B−59.2 (4)
N2A—C20A—C21A—C22A175.1 (3)N2B—C20B—C21B—C22B179.1 (3)
C19A—C20A—C21A—C22A55.5 (4)C19B—C20B—C21B—C22B59.0 (4)
C18A—C17A—C22A—C21A57.0 (5)C20B—C21B—C22B—C17B−56.4 (5)
C16A—C17A—C22A—C21A−178.8 (3)C18B—C17B—C22B—C21B51.5 (5)
C20A—C21A—C22A—C17A−57.8 (5)C16B—C17B—C22B—C21B175.4 (3)
C20A—N2A—C23A—C24A−176.4 (3)C20B—N2B—C23B—C24B−178.1 (3)
N2A—C23A—C24A—C25A−178.9 (4)N2B—C23B—C24B—C25B177.0 (4)
C23A—C24A—C25A—C26A−179.0 (3)C23B—C24B—C25B—C26B−176.3 (3)
C24A—C25A—C26A—C27A3.0 (6)C24B—C25B—C26B—C27B−7.3 (6)
C24A—C25A—C26A—C31A−176.8 (4)C24B—C25B—C26B—C31B171.8 (4)
C31A—C26A—C27A—C28A−0.8 (6)C31B—C26B—C27B—C28B−1.6 (5)
C25A—C26A—C27A—C28A179.4 (4)C25B—C26B—C27B—C28B177.6 (3)
C26A—C27A—C28A—C29A0.7 (6)C26B—C27B—C28B—C29B0.1 (6)
C27A—C28A—C29A—C30A−0.1 (7)C27B—C28B—C29B—C30B1.1 (6)
C28A—C29A—C30A—C31A−0.4 (7)C28B—C29B—C30B—C31B−0.8 (6)
C29A—C30A—C31A—C26A0.3 (7)C29B—C30B—C31B—C26B−0.8 (6)
C27A—C26A—C31A—C30A0.3 (6)C27B—C26B—C31B—C30B1.9 (5)
C25A—C26A—C31A—C30A−179.9 (4)C25B—C26B—C31B—C30B−177.2 (3)

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
C1CA—H1CA···N1Bi1.002.213.18 (1)161
C1CB—H1CB···N1Ai1.002.203.17 (1)165

Symmetry codes: (i) −x, −y, −z+2.

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HG2433).

References

  • Desiraju, G. R. & Steiner, T. (1999). The Weak Hydrogen Bond, pp. 29–120. Oxford University Press.
  • Imhof, W. & Göbel, A. (2005). J. Organomet. Chem.690, 1092–1099.
  • Nonius (1998). COLLECT Nonius BV, Delft, The Netherlands.
  • Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307–326. New York: Academic Press.
  • Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. [PubMed]
  • Siemens (1990). XP Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.

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