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Acta Crystallogr Sect E Struct Rep Online. 2008 February 1; 64(Pt 2): m357.
Published online 2008 January 16. doi:  10.1107/S1600536808000986
PMCID: PMC2960254

Dichloridobis{2-[(triphenyl­meth­yl)amino]pyridine-κN}cadmium(II)

Abstract

In the mol­ecule of the title compound, [CdCl2(C24H20N2)2], the CdII centre has a distorted tetra­hedral coordination geometry defined by two chloride ions and two pyridine N atoms of the monodentate 2-[(triphenyl­meth­yl)amino]pyridine ligands. Weak intra­molecular N—H(...)Cl hydrogen bonds help to establish the three-dimensional architecture.

Related literature

For related literature, see: Fang et al. (2006 [triangle]); Zhang et al. (2007 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-64-0m357-scheme1.jpg

Experimental

Crystal data

  • [CdCl2(C24H20N2)2]
  • M r = 856.15
  • Monoclinic, An external file that holds a picture, illustration, etc.
Object name is e-64-0m357-efi1.jpg
  • a = 10.0531 (11) Å
  • b = 22.903 (2) Å
  • c = 17.5659 (18) Å
  • β = 98.693 (2)°
  • V = 3998.0 (7) Å3
  • Z = 4
  • Mo Kα radiation
  • μ = 0.72 mm−1
  • T = 295 (2) K
  • 0.09 × 0.06 × 0.05 mm

Data collection

  • Bruker SMART APEXII CCD diffractometer
  • Absorption correction: multi-scan (SADABS; Sheldrick, 2003 [triangle]) T min = 0.937, T max = 0.968
  • 25067 measured reflections
  • 9118 independent reflections
  • 5827 reflections with I > 2σ(I)
  • R int = 0.044

Refinement

  • R[F 2 > 2σ(F 2)] = 0.039
  • wR(F 2) = 0.091
  • S = 0.97
  • 9118 reflections
  • 496 parameters
  • H-atom parameters constrained
  • Δρmax = 0.39 e Å−3
  • Δρmin = −0.34 e Å−3

Data collection: APEX2 (Bruker, 2005 [triangle]); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005 [triangle]); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: SHELXTL (Sheldrick, 2008 [triangle]); software used to prepare material for publication: SHELXTL.

Table 1
Selected geometric parameters (Å, °)
Table 2
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808000986/hk2417sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808000986/hk2417Isup2.hkl

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

Acknowledgments

This work was supported by the Education Office Found­ation of Liaoning Province (grant No. 605 L207).

supplementary crystallographic information

Comment

As part of our ongoing studies on different metal complexes with 2-[N-(tri- phenylmethyl)imino] pyridine ligand, we synthesized the title compound, (I), and report herein its crystal structure. It is isomorphic with [CoCl2(C24H20N2)2] (Fang et al., 2006) and [ZnCl2(C24H20N2)2] (Zhang et al., 2007) and exhibits approximate C2 local point symmetry.

In the molecule of the title compound, (I), (Fig. 1) C d atom adopts a distorted tetrahedral coordination geometry with two chloride ions and two N atoms of the pyridine rings of the monodentate 2-[N-(triphenylmethyl)imino]pyridine ligands (Table 1). Because of the large volume of the 2-[N-(triphenylmethyl)imino]- pyridine ligand, the formation of a four-coordinate complex is more possible rather than six-coordinate one. Weak intramolecular N—H···Cl hydrogen bonds (Table 2) help to establish the three-dimensional architecture.

As shown in Fig. 2, the complex molecules stack in the A—B—A—B sequence along the b axis.

Experimental

For the preparation of the title compound, (I), 2-[N-(triphenylmethyl)imino]- pyridine ligand (30 mg, 0.09 mmol) and CdCl2 (25 mg, 0.14 mmol) were dissolved in 5 ml and 10 ml of ethanol, respectively, and then mixed. The mixed solution was stirred about 30 min and covered with hexane (10 ml). After two months, colorless crystals of (I) were obtained.

Refinement

H atoms were positioned geometrically, with N—H = 0.86 Å (for NH) and C—H = 0.93 Å for aromatic H, and constrained to ride on their parent atoms, with Uiso(H) = 1.2Ueq(C,N).

Figures

Fig. 1.
The molecular structure of the title molecule, with the atom-numbering scheme. Displacement ellipsoids are drawn at the 15% probability level. Hydrogen atoms have been omitted for clarity.
Fig. 2.
A packing diagram of (I). Hydrogen atoms have been omitted for clarity.

Crystal data

[CdCl2(C24H20N2)2]F000 = 1752
Mr = 856.15Dx = 1.422 Mg m3
Monoclinic, P21/nMo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 4517 reflections
a = 10.0531 (11) Åθ = 2.2–24.1º
b = 22.903 (2) ŵ = 0.72 mm1
c = 17.5659 (18) ÅT = 295 (2) K
β = 98.693 (2)ºPlate, colorless
V = 3998.0 (7) Å30.09 × 0.06 × 0.05 mm
Z = 4

Data collection

Bruker SMART APEXII CCD diffractometer9118 independent reflections
Radiation source: fine-focus sealed tube5827 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.044
T = 295(2) Kθmax = 27.5º
CCD scansθmin = 2.1º
Absorption correction: multi-scan(SADABS; Sheldrick, 2003)h = −13→12
Tmin = 0.937, Tmax = 0.968k = −29→28
25067 measured reflectionsl = −17→22

Refinement

Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.039H-atom parameters constrained
wR(F2) = 0.091  w = 1/[σ2(Fo2) + (0.0399P)2] where P = (Fo2 + 2Fc2)/3
S = 0.97(Δ/σ)max = 0.001
9118 reflectionsΔρmax = 0.39 e Å3
496 parametersΔρmin = −0.34 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 F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > σ(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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*/Ueq
Cd10.22022 (2)0.180326 (9)0.164854 (12)0.04388 (8)
Cl10.18946 (8)0.08877 (3)0.09955 (5)0.0580 (2)
Cl20.40291 (10)0.24316 (4)0.14838 (6)0.0852 (3)
N10.0244 (2)0.23247 (10)0.14942 (13)0.0404 (5)
N20.1196 (2)0.31010 (9)0.22081 (12)0.0375 (5)
H2A0.19460.29510.21270.045*
N30.2253 (2)0.16432 (9)0.29372 (13)0.0374 (5)
N40.0345 (2)0.10679 (10)0.27581 (12)0.0404 (6)
H4A0.04860.10460.22880.048*
C1−0.0853 (3)0.20510 (13)0.11086 (17)0.0513 (8)
H1A−0.07180.17130.08370.062*
C2−0.2141 (3)0.22420 (14)0.10963 (18)0.0555 (8)
H2B−0.28650.20390.08280.067*
C3−0.2336 (3)0.27467 (14)0.14947 (17)0.0487 (8)
H3A−0.32030.28860.15030.058*
C4−0.1251 (3)0.30426 (12)0.18791 (16)0.0418 (7)
H4B−0.13790.33840.21450.050*
C50.0060 (3)0.28270 (12)0.18684 (15)0.0374 (6)
C60.1295 (3)0.36288 (11)0.27025 (15)0.0346 (6)
C70.0422 (3)0.35458 (12)0.33435 (15)0.0362 (6)
C80.0536 (3)0.30209 (12)0.37457 (16)0.0437 (7)
H8A0.10320.27180.35760.052*
C9−0.0070 (3)0.29417 (14)0.43891 (17)0.0515 (8)
H9A0.00160.25860.46480.062*
C10−0.0801 (3)0.33843 (14)0.46514 (18)0.0534 (8)
H10A−0.11910.33350.50950.064*
C11−0.0951 (3)0.39013 (14)0.42521 (18)0.0508 (8)
H11A−0.14560.42010.44220.061*
C12−0.0354 (3)0.39804 (13)0.35958 (17)0.0436 (7)
H12A−0.04790.43300.33240.052*
C130.2786 (3)0.36728 (11)0.30850 (16)0.0375 (6)
C140.3146 (3)0.37696 (15)0.38628 (18)0.0620 (9)
H14A0.24820.37980.41770.074*
C150.4485 (4)0.38248 (18)0.4181 (2)0.0788 (12)
H15A0.47160.39020.47040.095*
C160.5476 (4)0.37651 (17)0.3726 (3)0.0777 (12)
H16A0.63770.37800.39450.093*
C170.5135 (3)0.36846 (15)0.2952 (2)0.0710 (10)
H17A0.58010.36600.26390.085*
C180.3793 (3)0.36399 (12)0.26346 (18)0.0502 (8)
H18A0.35660.35870.21060.060*
C190.0974 (3)0.41857 (11)0.22183 (16)0.0372 (6)
C200.0453 (3)0.41674 (14)0.14404 (17)0.0494 (8)
H20A0.02740.38100.11960.059*
C210.0197 (3)0.46849 (16)0.1023 (2)0.0632 (9)
H21A−0.01600.46690.05040.076*
C220.0467 (3)0.52172 (15)0.1373 (2)0.0648 (10)
H22A0.02850.55600.10940.078*
C230.1006 (3)0.52379 (14)0.2135 (2)0.0586 (9)
H23A0.12030.55970.23730.070*
C240.1262 (3)0.47306 (12)0.25542 (18)0.0483 (7)
H24A0.16330.47530.30710.058*
C250.3258 (3)0.19135 (13)0.34048 (17)0.0471 (7)
H25A0.39260.20990.31820.057*
C260.3341 (3)0.19281 (14)0.41855 (18)0.0561 (9)
H26A0.40310.21290.44890.067*
C270.2372 (3)0.16361 (13)0.45119 (17)0.0510 (8)
H27A0.24110.16330.50440.061*
C280.1352 (3)0.13498 (12)0.40572 (15)0.0438 (7)
H28A0.06930.11550.42770.053*
C290.1310 (3)0.13526 (11)0.32565 (15)0.0366 (6)
C30−0.0912 (3)0.07931 (11)0.29282 (15)0.0373 (6)
C31−0.1649 (3)0.12273 (12)0.33877 (16)0.0401 (7)
C32−0.1876 (3)0.17884 (13)0.31017 (18)0.0509 (8)
H32A−0.15550.18940.26510.061*
C33−0.2564 (3)0.21912 (15)0.3470 (2)0.0601 (9)
H33A−0.27280.25610.32570.072*
C34−0.3012 (3)0.20559 (16)0.4144 (2)0.0626 (9)
H34A−0.34750.23300.43930.075*
C35−0.2765 (3)0.15041 (16)0.4449 (2)0.0638 (9)
H35A−0.30510.14090.49130.077*
C36−0.2098 (3)0.10921 (14)0.40748 (17)0.0509 (8)
H36A−0.19480.07210.42850.061*
C37−0.0639 (3)0.02013 (12)0.33347 (15)0.0394 (7)
C380.0644 (3)−0.00021 (13)0.36006 (16)0.0464 (7)
H38A0.13860.02210.35250.056*
C390.0838 (3)−0.05327 (14)0.39767 (18)0.0544 (8)
H39A0.1707−0.06600.41580.065*
C40−0.0238 (3)−0.08734 (14)0.40857 (18)0.0567 (8)
H40A−0.0103−0.12290.43420.068*
C41−0.1525 (3)−0.06832 (13)0.38105 (18)0.0553 (8)
H41A−0.2261−0.09130.38780.066*
C42−0.1721 (3)−0.01555 (13)0.34372 (17)0.0499 (8)
H42A−0.2592−0.00340.32500.060*
C43−0.3090 (3)0.08348 (14)0.19416 (18)0.0548 (8)
H43A−0.35180.10240.23060.066*
C44−0.3791 (4)0.07201 (15)0.1217 (2)0.0672 (10)
H44A−0.46890.08310.11010.081*
C45−0.3187 (4)0.04481 (16)0.0669 (2)0.0684 (10)
H45A−0.36560.03850.01780.082*
C46−0.1881 (4)0.02697 (15)0.08543 (19)0.0633 (9)
H46A−0.14650.00790.04870.076*
C47−0.1165 (3)0.03688 (13)0.15848 (17)0.0503 (8)
H47A−0.02880.02320.17080.060*
C48−0.1759 (3)0.06707 (12)0.21270 (16)0.0406 (7)

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Cd10.04738 (13)0.04593 (14)0.04041 (13)−0.00364 (11)0.01342 (9)−0.00233 (11)
Cl10.0686 (5)0.0518 (5)0.0532 (5)−0.0031 (4)0.0082 (4)−0.0104 (4)
Cl20.0828 (6)0.0833 (7)0.1021 (8)−0.0386 (5)0.0545 (6)−0.0328 (6)
N10.0427 (13)0.0382 (13)0.0391 (14)−0.0040 (11)0.0021 (11)−0.0003 (11)
N20.0322 (12)0.0398 (14)0.0402 (13)−0.0004 (10)0.0042 (10)−0.0039 (10)
N30.0342 (12)0.0421 (14)0.0364 (13)−0.0047 (10)0.0074 (10)−0.0018 (10)
N40.0428 (13)0.0482 (14)0.0310 (12)−0.0120 (11)0.0083 (10)0.0013 (11)
C10.066 (2)0.0422 (18)0.0412 (18)−0.0066 (16)−0.0055 (16)−0.0015 (14)
C20.052 (2)0.054 (2)0.053 (2)−0.0128 (16)−0.0146 (16)0.0082 (17)
C30.0381 (16)0.0521 (19)0.053 (2)−0.0042 (14)−0.0030 (14)0.0146 (16)
C40.0410 (16)0.0400 (17)0.0432 (17)−0.0009 (13)0.0029 (13)0.0067 (13)
C50.0421 (16)0.0394 (16)0.0294 (15)−0.0034 (13)0.0017 (12)0.0077 (12)
C60.0366 (15)0.0316 (15)0.0353 (15)−0.0005 (12)0.0042 (12)−0.0012 (12)
C70.0311 (14)0.0409 (16)0.0360 (15)−0.0023 (12)0.0024 (12)0.0010 (13)
C80.0453 (17)0.0425 (17)0.0435 (17)0.0022 (13)0.0076 (14)0.0045 (14)
C90.0534 (19)0.0553 (19)0.0466 (19)−0.0037 (16)0.0107 (15)0.0143 (16)
C100.0490 (18)0.070 (2)0.0438 (18)−0.0096 (16)0.0156 (15)−0.0051 (16)
C110.0405 (17)0.056 (2)0.057 (2)−0.0034 (15)0.0136 (15)−0.0109 (16)
C120.0410 (16)0.0413 (17)0.0487 (18)−0.0003 (13)0.0072 (14)0.0010 (14)
C130.0383 (15)0.0322 (15)0.0406 (16)−0.0031 (12)0.0010 (13)0.0024 (12)
C140.053 (2)0.086 (3)0.0459 (19)−0.0131 (18)0.0017 (16)−0.0019 (18)
C150.064 (2)0.110 (3)0.055 (2)−0.021 (2)−0.015 (2)0.007 (2)
C160.042 (2)0.087 (3)0.096 (3)−0.0079 (19)−0.016 (2)0.003 (2)
C170.0358 (18)0.080 (3)0.097 (3)−0.0067 (17)0.0103 (19)−0.012 (2)
C180.0435 (18)0.0524 (19)0.0548 (19)−0.0044 (15)0.0076 (15)−0.0047 (16)
C190.0323 (14)0.0380 (16)0.0419 (17)0.0010 (12)0.0079 (12)0.0048 (13)
C200.0518 (18)0.0496 (19)0.0471 (19)−0.0056 (15)0.0078 (15)0.0102 (15)
C210.062 (2)0.070 (2)0.056 (2)−0.0057 (18)0.0035 (17)0.0261 (19)
C220.058 (2)0.052 (2)0.086 (3)0.0032 (17)0.014 (2)0.033 (2)
C230.057 (2)0.0400 (19)0.081 (3)−0.0011 (16)0.0193 (19)0.0103 (18)
C240.0506 (18)0.0416 (18)0.0534 (19)−0.0031 (14)0.0105 (15)0.0026 (15)
C250.0405 (16)0.0527 (19)0.0488 (19)−0.0079 (14)0.0089 (14)−0.0052 (15)
C260.0429 (18)0.071 (2)0.053 (2)−0.0138 (16)0.0001 (15)−0.0120 (17)
C270.0560 (19)0.064 (2)0.0327 (16)−0.0026 (16)0.0037 (14)−0.0055 (15)
C280.0444 (17)0.0520 (19)0.0360 (16)−0.0060 (14)0.0097 (13)0.0025 (14)
C290.0370 (15)0.0368 (16)0.0359 (15)−0.0006 (12)0.0051 (12)−0.0001 (12)
C300.0362 (15)0.0381 (16)0.0366 (15)−0.0066 (12)0.0029 (12)0.0065 (12)
C310.0340 (14)0.0447 (17)0.0403 (16)−0.0022 (13)0.0011 (12)0.0033 (14)
C320.0570 (19)0.0457 (18)0.0514 (19)0.0002 (16)0.0131 (15)0.0049 (16)
C330.061 (2)0.046 (2)0.075 (3)0.0007 (16)0.0131 (19)0.0080 (18)
C340.0482 (19)0.063 (2)0.079 (3)0.0064 (17)0.0169 (18)−0.011 (2)
C350.060 (2)0.074 (2)0.061 (2)0.0042 (19)0.0224 (18)0.004 (2)
C360.0540 (19)0.0533 (19)0.0464 (19)−0.0001 (15)0.0105 (15)0.0100 (15)
C370.0392 (16)0.0435 (17)0.0358 (16)−0.0040 (13)0.0066 (13)0.0057 (13)
C380.0460 (17)0.0473 (18)0.0464 (18)−0.0023 (14)0.0093 (14)0.0058 (15)
C390.0493 (19)0.058 (2)0.056 (2)0.0101 (16)0.0072 (16)0.0093 (17)
C400.071 (2)0.050 (2)0.0499 (19)0.0051 (17)0.0105 (17)0.0150 (16)
C410.057 (2)0.0486 (19)0.062 (2)−0.0084 (16)0.0130 (17)0.0115 (16)
C420.0440 (17)0.0479 (19)0.058 (2)−0.0013 (14)0.0073 (15)0.0114 (15)
C430.0496 (19)0.061 (2)0.051 (2)−0.0043 (16)−0.0013 (16)0.0037 (17)
C440.057 (2)0.070 (2)0.067 (2)−0.0059 (18)−0.016 (2)0.010 (2)
C450.081 (3)0.068 (2)0.049 (2)−0.017 (2)−0.015 (2)0.0100 (19)
C460.078 (3)0.060 (2)0.051 (2)−0.0174 (19)0.0069 (19)−0.0066 (17)
C470.0505 (18)0.0513 (19)0.0468 (19)−0.0102 (15)−0.0005 (15)−0.0016 (15)
C480.0429 (17)0.0388 (16)0.0381 (16)−0.0099 (13)−0.0001 (13)0.0081 (13)

Geometric parameters (Å, °)

Cd1—N12.284 (2)C21—C221.374 (5)
Cd1—N32.286 (2)C21—H21A0.9300
Cd1—Cl22.3850 (9)C22—C231.366 (5)
Cd1—Cl12.3878 (8)C22—H22A0.9300
N1—C51.351 (3)C23—C241.379 (4)
N1—C11.357 (3)C23—H23A0.9300
N2—C51.360 (3)C24—H24A0.9300
N2—C61.483 (3)C25—C261.362 (4)
N2—H2A0.8600C25—H25A0.9300
N3—C291.348 (3)C26—C271.376 (4)
N3—C251.352 (3)C26—H26A0.9300
N4—C291.370 (3)C27—C281.368 (4)
N4—C301.482 (3)C27—H27A0.9300
N4—H4A0.8600C28—C291.401 (4)
C1—C21.364 (4)C28—H28A0.9300
C1—H1A0.9300C30—C371.537 (4)
C2—C31.381 (4)C30—C311.539 (4)
C2—H2B0.9300C30—C481.556 (4)
C3—C41.372 (4)C31—C361.386 (4)
C3—H3A0.9300C31—C321.386 (4)
C4—C51.410 (4)C32—C331.372 (4)
C4—H4B0.9300C32—H32A0.9300
C6—C191.540 (3)C33—C341.365 (4)
C6—C71.540 (3)C33—H33A0.9300
C6—C131.551 (4)C34—C351.381 (5)
C7—C121.379 (4)C34—H34A0.9300
C7—C81.390 (4)C35—C361.381 (4)
C8—C91.375 (4)C35—H35A0.9300
C8—H8A0.9300C36—H36A0.9300
C9—C101.372 (4)C37—C381.385 (4)
C9—H9A0.9300C37—C421.394 (4)
C10—C111.373 (4)C38—C391.383 (4)
C10—H10A0.9300C38—H38A0.9300
C11—C121.390 (4)C39—C401.370 (4)
C11—H11A0.9300C39—H39A0.9300
C12—H12A0.9300C40—C411.381 (4)
C13—C141.377 (4)C40—H40A0.9300
C13—C181.378 (4)C41—C421.375 (4)
C14—C151.384 (4)C41—H41A0.9300
C14—H14A0.9300C42—H42A0.9300
C15—C161.375 (5)C43—C481.380 (4)
C15—H15A0.9300C43—C441.384 (4)
C16—C171.363 (5)C43—H43A0.9300
C16—H16A0.9300C44—C451.363 (5)
C17—C181.383 (4)C44—H44A0.9300
C17—H17A0.9300C45—C461.366 (5)
C18—H18A0.9300C45—H45A0.9300
C19—C201.388 (4)C46—C471.392 (4)
C19—C241.392 (4)C46—H46A0.9300
C20—C211.397 (4)C47—C481.383 (4)
C20—H20A0.9300C47—H47A0.9300
N1—Cd1—N395.24 (8)C23—C22—C21119.4 (3)
N1—Cd1—Cl2109.63 (6)C23—C22—H22A120.3
N3—Cd1—Cl2108.33 (6)C21—C22—H22A120.3
N1—Cd1—Cl1110.82 (6)C22—C23—C24120.5 (3)
N3—Cd1—Cl1108.47 (6)C22—C23—H23A119.7
Cl2—Cd1—Cl1121.18 (3)C24—C23—H23A119.7
C5—N1—C1118.4 (2)C23—C24—C19121.3 (3)
C5—N1—Cd1124.49 (17)C23—C24—H24A119.4
C1—N1—Cd1116.00 (19)C19—C24—H24A119.4
C5—N2—C6127.6 (2)N3—C25—C26123.4 (3)
C5—N2—H2A116.2N3—C25—H25A118.3
C6—N2—H2A116.2C26—C25—H25A118.3
C29—N3—C25118.8 (2)C25—C26—C27117.9 (3)
C29—N3—Cd1125.40 (17)C25—C26—H26A121.0
C25—N3—Cd1115.54 (18)C27—C26—H26A121.0
C29—N4—C30128.1 (2)C28—C27—C26120.3 (3)
C29—N4—H4A116.0C28—C27—H27A119.8
C30—N4—H4A116.0C26—C27—H27A119.8
N1—C1—C2123.9 (3)C27—C28—C29119.3 (3)
N1—C1—H1A118.1C27—C28—H28A120.3
C2—C1—H1A118.1C29—C28—H28A120.3
C1—C2—C3117.9 (3)N3—C29—N4116.4 (2)
C1—C2—H2B121.1N3—C29—C28120.3 (2)
C3—C2—H2B121.1N4—C29—C28123.4 (2)
C4—C3—C2120.0 (3)N4—C30—C37111.7 (2)
C4—C3—H3A120.0N4—C30—C31108.9 (2)
C2—C3—H3A120.0C37—C30—C31113.1 (2)
C3—C4—C5119.7 (3)N4—C30—C48105.1 (2)
C3—C4—H4B120.1C37—C30—C48107.2 (2)
C5—C4—H4B120.1C31—C30—C48110.5 (2)
N1—C5—N2116.0 (2)C36—C31—C32117.7 (3)
N1—C5—C4120.1 (2)C36—C31—C30123.9 (3)
N2—C5—C4123.9 (3)C32—C31—C30118.3 (3)
N2—C6—C19111.2 (2)C33—C32—C31121.3 (3)
N2—C6—C7109.4 (2)C33—C32—H32A119.4
C19—C6—C7114.3 (2)C31—C32—H32A119.4
N2—C6—C13106.3 (2)C34—C33—C32120.8 (3)
C19—C6—C13107.0 (2)C34—C33—H33A119.6
C7—C6—C13108.2 (2)C32—C33—H33A119.6
C12—C7—C8117.9 (3)C33—C34—C35118.8 (3)
C12—C7—C6123.9 (2)C33—C34—H34A120.6
C8—C7—C6117.8 (2)C35—C34—H34A120.6
C9—C8—C7121.3 (3)C34—C35—C36120.8 (3)
C9—C8—H8A119.4C34—C35—H35A119.6
C7—C8—H8A119.4C36—C35—H35A119.6
C10—C9—C8120.3 (3)C35—C36—C31120.5 (3)
C10—C9—H9A119.8C35—C36—H36A119.7
C8—C9—H9A119.8C31—C36—H36A119.7
C9—C10—C11119.3 (3)C38—C37—C42117.7 (3)
C9—C10—H10A120.4C38—C37—C30123.0 (2)
C11—C10—H10A120.4C42—C37—C30119.3 (2)
C10—C11—C12120.6 (3)C39—C38—C37120.9 (3)
C10—C11—H11A119.7C39—C38—H38A119.6
C12—C11—H11A119.7C37—C38—H38A119.6
C7—C12—C11120.6 (3)C40—C39—C38120.7 (3)
C7—C12—H12A119.7C40—C39—H39A119.7
C11—C12—H12A119.7C38—C39—H39A119.7
C14—C13—C18118.2 (3)C39—C40—C41119.2 (3)
C14—C13—C6122.1 (3)C39—C40—H40A120.4
C18—C13—C6119.6 (2)C41—C40—H40A120.4
C13—C14—C15120.6 (3)C42—C41—C40120.2 (3)
C13—C14—H14A119.7C42—C41—H41A119.9
C15—C14—H14A119.7C40—C41—H41A119.9
C16—C15—C14120.1 (3)C41—C42—C37121.2 (3)
C16—C15—H15A120.0C41—C42—H42A119.4
C14—C15—H15A120.0C37—C42—H42A119.4
C17—C16—C15119.9 (3)C48—C43—C44120.4 (3)
C17—C16—H16A120.0C48—C43—H43A119.8
C15—C16—H16A120.0C44—C43—H43A119.8
C16—C17—C18119.7 (3)C45—C44—C43121.1 (3)
C16—C17—H17A120.2C45—C44—H44A119.4
C18—C17—H17A120.2C43—C44—H44A119.4
C13—C18—C17121.4 (3)C44—C45—C46118.9 (3)
C13—C18—H18A119.3C44—C45—H45A120.6
C17—C18—H18A119.3C46—C45—H45A120.6
C20—C19—C24117.9 (3)C45—C46—C47121.0 (3)
C20—C19—C6122.3 (2)C45—C46—H46A119.5
C24—C19—C6119.7 (2)C47—C46—H46A119.5
C19—C20—C21120.2 (3)C48—C47—C46120.0 (3)
C19—C20—H20A119.9C48—C47—H47A120.0
C21—C20—H20A119.9C46—C47—H47A120.0
C22—C21—C20120.7 (3)C43—C48—C47118.5 (3)
C22—C21—H21A119.7C43—C48—C30122.9 (3)
C20—C21—H21A119.7C47—C48—C30118.6 (2)

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
N2—H2A···Cl20.862.793.630 (2)165
N4—H4A···Cl10.862.873.693 (2)160

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HK2417).

References

  • Bruker (2005). APEX2 and SAINT Bruker AXS inc., Madison, Wisconsin, USA.
  • Fang, Y., Huang, C.-Y., Zhu, Z.-M., Yu, X.-L. & You, W.-S. (2006). Acta Cryst. E62, m3347–m3348.
  • Sheldrick, G. M. (2003). SADABS University of Göttingen, Germany.
  • Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. [PubMed]
  • Zhang, G.-N., Fang, Y., Huang, C.-Y. & You, W.-S. (2007). Acta Cryst. E63, m2247.

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