trans-Dibromidobis(tri-p-tolyl­arsine)palladium(II)

Kirsten, L.; Steyl, G.; Roodt, A.

doi:10.1107/S1600536809043372

metal-organic compounds

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ISSN: 2056-9890

Volume 65| Part 11| November 2009| Page m1449

https://doi.org/10.1107/S1600536809043372

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trans-Dibromidobis(tri-p-tolylarsine)palladium(II)

Leo Kirsten,^a Gideon Steyl ^a and Andreas Roodt ^a ^*

^aDepartment of Chemistry, University of the Free State, PO Box 339, Bloemfontein 9300, South Africa
^*Correspondence e-mail: roodta.sci@ufs.ac.za

(Received 15 October 2009; accepted 21 October 2009; online 28 October 2009)

In the title compound, [PdBr₂(C₂₁H₂₁As)₂], the Pd^II ion, residing on a centre of symmetry, is coordinated by two As donor atoms [Pd—As = 2.4276 (2) Å] and two Br anions [Pd—Br = 2.4194 (2) Å] in a distorted square-planar geometry [Br—Pd—As = 87.786 (7)°]. A weak intramolecular C—H⋯Br interaction occurs. In the crystal structure, intermolecular C—H⋯Br interactions are observed.

Related literature

For similar palladium complexes containing arsine and bromido derivatives, see: Kirsten & Steyl (2009 ) and references therein.

Experimental

Crystal data

[PdBr₂(C₂₁H₂₁As)₂]
M_r = 962.82
Monoclinic, P 2₁ /n
a = 10.2435 (4) Å
b = 18.2139 (8) Å
c = 10.7509 (4) Å
β = 106.185 (2)°
V = 1926.34 (13) Å³
Z = 2
Mo Kα radiation
μ = 4.29 mm⁻¹
T = 100 K
0.35 × 0.29 × 0.26 mm

Data collection

Bruker X8 APEXII 4K Kappa CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 1998 ) T_min = 0.258, T_max = 0.330
25665 measured reflections
4194 independent reflections
3862 reflections with I > 2σ(I)
R_int = 0.037

Refinement

R[F² > 2σ(F²)] = 0.019
wR(F²) = 0.046
S = 1.04
4194 reflections
217 parameters
H-atom parameters constrained
Δρ_max = 0.51 e Å⁻³
Δρ_min = −0.44 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C32—H32⋯Br	0.95	2.95	3.764 (2)	144
C35—H35⋯Brⁱ	0.95	2.94	3.787 (2)	149
Symmetry code: (i) $[x-{\script{1\over 2}}, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]$ .

Data collection: APEX2 (Bruker, 2005 ); cell refinement: SAINT-Plus (Bruker, 2004 ); data reduction: SAINT-Plus and XPREP (Bruker 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg & Putz, 2006 ); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536809043372/cv2631sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536809043372/cv2631Isup2.hkl

checkCIF report

Comment top

In continuation of our study of square-planar palladium complexes containing arsine donor and bromido ligands (Kirsten & Steyl, 2009) we present here the title compound, (I).

The molecule of (I) (Fig. 1), is centrosymmetric, so pairs of equivalent arsino donor ligands lie trans to one another in a slightly distorted square-planar geometry, with the cis angles deviating from 90° by less than 3° [Br—Pd—As 87.786 (7)°]. A staggered conformation of the two triphenyl arsine moieties is observed, supported by the Br—Pd—As—C_n torsion angles of 160.99 (6)° (C_n=C11), 37.93 (6)° (C_n=C12) and -78.75 (6)° (C_n=C13), respectively.

Weak intra- and intermolecular hydrogen-bonding interactions are observed between the Br and the hydrogen atoms of the triphenylarsine ligands (Table 1). The effect of the methyl substituent on the para position of the phenyl rings has no significant effect on the crystallization mode of the complex when compared the the closely related triphenylarsine complex (Kirsten & Steyl, 2009). The rms error of 0.173 Å indicates the iso-structurality of the two complexes (the title complex superimposed with the triphenylarsine complex (Kirsten & Steyl, 2009) including all the atoms except the methyl substituents and the hydrogen atoms).

Related literature top

For similar palladium complexes containing arsine and bromido derivatives, see: Kirsten & Steyl (2009) and references therein.

Experimental top

The title compound was synthesized by the addition of As(pTol)₃ (20 mg, 0.0059 mmol) to an acetone solution (15 cm³) of Pd(Br)₂(COD) (10 mg, 0.027 mmol). Crystals suitable for diffraction were obtained by slow evaporation of the reaction mixture (yield 18 mg, 71%).

Structure description top

In continuation of our study of square-planar palladium complexes containing arsine donor and bromido ligands (Kirsten & Steyl, 2009) we present here the title compound, (I).

For similar palladium complexes containing arsine and bromido derivatives, see: Kirsten & Steyl (2009) and references therein.

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus and XPREP (Bruker 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg & Putz, 2006); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

Fig. 1. The molecular structure of (I) showing the atomic numbering and 30% probability displacement ellipsoids [symmetry code: (i) -x,-y,-z].. H atoms have been omitted for clarity.

trans-Dibromidobis(tri-p-tolylarsine)palladium(II) top

Crystal data top

[PdBr₂(C₂₁H₂₁As)₂]	F(000) = 952
M_r = 962.82	D_x = 1.660 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 6121 reflections
a = 10.2435 (4) Å	θ = 2.2–28.3°
b = 18.2139 (8) Å	µ = 4.29 mm⁻¹
c = 10.7509 (4) Å	T = 100 K
β = 106.185 (2)°	Cuboid, orange
V = 1926.34 (13) Å³	0.35 × 0.29 × 0.26 mm
Z = 2

Data collection top

Bruker X8 APEXII 4K Kappa CCD diffractometer	4194 independent reflections
Radiation source: fine-focus sealed tube	3862 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.037
Detector resolution: 512 pixels mm^-1	θ_max = 27.0°, θ_min = 2.2°
φ and ω scans	h = −13→13
Absorption correction: multi-scan (SADABS; Bruker, 1998)	k = −23→23
T_min = 0.258, T_max = 0.330	l = −13→13
25665 measured reflections

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)] = 0.019	Hydrogen site location: riding model
wR(F²) = 0.046	H-atom parameters constrained
S = 1.04	w = 1/[σ²(F_o²) + (0.0166P)² + 1.4379P] where P = (F_o² + 2F_c²)/3
4194 reflections	(Δ/σ)_max = 0.001
217 parameters	Δρ_max = 0.51 e Å⁻³
0 restraints	Δρ_min = −0.44 e Å⁻³

Crystal data top

[PdBr₂(C₂₁H₂₁As)₂]	V = 1926.34 (13) Å³
M_r = 962.82	Z = 2
Monoclinic, P2₁/n	Mo Kα radiation
a = 10.2435 (4) Å	µ = 4.29 mm⁻¹
b = 18.2139 (8) Å	T = 100 K
c = 10.7509 (4) Å	0.35 × 0.29 × 0.26 mm
β = 106.185 (2)°

Data collection top

Bruker X8 APEXII 4K Kappa CCD diffractometer	4194 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 1998)	3862 reflections with I > 2σ(I)
T_min = 0.258, T_max = 0.330	R_int = 0.037
25665 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.019	0 restraints
wR(F²) = 0.046	H-atom parameters constrained
S = 1.04	Δρ_max = 0.51 e Å⁻³
4194 reflections	Δρ_min = −0.44 e Å⁻³
217 parameters

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	U_iso*/U_eq
Pd	0.5000	0.5000	0.5000	0.01048 (5)
Br	0.691876 (19)	0.534223 (11)	0.679231 (18)	0.01856 (6)
As	0.558809 (18)	0.601507 (10)	0.379536 (18)	0.01109 (5)
C11	0.48804 (19)	0.60151 (10)	0.19217 (18)	0.0137 (4)
C12	0.3492 (2)	0.61094 (11)	0.13618 (19)	0.0169 (4)
H12	0.2897	0.6156	0.1895	0.020*
C13	0.2977 (2)	0.61356 (11)	0.00240 (19)	0.0182 (4)
H13	0.2028	0.6201	−0.0351	0.022*
C14	0.3827 (2)	0.60683 (10)	−0.07756 (19)	0.0180 (4)
C15	0.5207 (2)	0.59546 (12)	−0.0208 (2)	0.0217 (4)
H15	0.5799	0.5890	−0.0741	0.026*
C16	0.5730 (2)	0.59340 (11)	0.1131 (2)	0.0192 (4)
H16	0.6677	0.5864	0.1507	0.023*
C141	0.3282 (2)	0.61492 (13)	−0.2220 (2)	0.0263 (5)
H14A	0.2321	0.6008	−0.2489	0.039*
H14B	0.3796	0.5831	−0.2648	0.039*
H14C	0.3372	0.6661	−0.2463	0.039*
C21	0.75110 (18)	0.61873 (10)	0.40559 (17)	0.0130 (4)
C22	0.8349 (2)	0.56148 (11)	0.3902 (2)	0.0191 (4)
H22	0.7985	0.5135	0.3716	0.023*
C23	0.9715 (2)	0.57403 (12)	0.4019 (2)	0.0204 (4)
H23	1.0270	0.5348	0.3883	0.025*
C24	1.02824 (18)	0.64337 (11)	0.43333 (18)	0.0170 (4)
C25	0.9446 (2)	0.69946 (11)	0.4526 (2)	0.0209 (4)
H25	0.9821	0.7468	0.4764	0.025*
C26	0.8071 (2)	0.68784 (11)	0.4377 (2)	0.0184 (4)
H26	0.7512	0.7274	0.4496	0.022*
C241	1.1756 (2)	0.65736 (13)	0.4429 (2)	0.0242 (5)
H24A	1.2274	0.6118	0.4667	0.036*
H24B	1.2115	0.6948	0.5092	0.036*
H24C	1.1839	0.6747	0.3591	0.036*
C31	0.50031 (18)	0.69617 (10)	0.42613 (18)	0.0130 (4)
C32	0.51153 (19)	0.71093 (11)	0.55552 (19)	0.0172 (4)
H32	0.5397	0.6734	0.6187	0.021*
C33	0.4816 (2)	0.78054 (11)	0.5922 (2)	0.0202 (4)
H33	0.4892	0.7901	0.6808	0.024*
C34	0.44053 (19)	0.83669 (11)	0.5019 (2)	0.0186 (4)
C35	0.4280 (2)	0.82081 (11)	0.3726 (2)	0.0201 (4)
H35	0.3986	0.8581	0.3091	0.024*
C36	0.45788 (19)	0.75149 (11)	0.33475 (19)	0.0168 (4)
H36	0.4493	0.7418	0.2460	0.020*
C341	0.4165 (2)	0.91285 (12)	0.5440 (2)	0.0267 (5)
H34A	0.3483	0.9374	0.4741	0.040*
H34B	0.5017	0.9407	0.5640	0.040*
H34C	0.3838	0.9102	0.6213	0.040*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Pd	0.00953 (10)	0.01177 (10)	0.00909 (10)	−0.00197 (7)	0.00087 (7)	0.00047 (7)
Br	0.01676 (10)	0.02136 (11)	0.01337 (10)	−0.00722 (7)	−0.00274 (7)	0.00204 (7)
As	0.00983 (9)	0.01240 (9)	0.01058 (10)	−0.00086 (7)	0.00209 (7)	0.00121 (7)
C11	0.0163 (9)	0.0128 (9)	0.0115 (9)	−0.0005 (7)	0.0029 (7)	0.0016 (7)
C12	0.0168 (10)	0.0186 (10)	0.0159 (10)	−0.0005 (7)	0.0056 (8)	0.0011 (8)
C13	0.0161 (10)	0.0182 (10)	0.0174 (10)	−0.0022 (7)	0.0000 (8)	0.0012 (8)
C14	0.0259 (11)	0.0130 (9)	0.0129 (10)	−0.0014 (8)	0.0020 (8)	−0.0013 (7)
C15	0.0261 (11)	0.0246 (11)	0.0166 (10)	0.0047 (8)	0.0095 (8)	0.0003 (8)
C16	0.0165 (10)	0.0216 (10)	0.0193 (10)	0.0046 (8)	0.0047 (8)	0.0015 (8)
C141	0.0342 (12)	0.0291 (12)	0.0133 (10)	−0.0012 (9)	0.0029 (9)	−0.0010 (9)
C21	0.0109 (9)	0.0165 (9)	0.0107 (9)	0.0000 (7)	0.0018 (7)	0.0033 (7)
C22	0.0165 (10)	0.0158 (10)	0.0235 (11)	−0.0002 (7)	0.0032 (8)	−0.0012 (8)
C23	0.0149 (10)	0.0226 (11)	0.0237 (11)	0.0053 (8)	0.0051 (8)	0.0007 (9)
C24	0.0115 (9)	0.0263 (11)	0.0124 (9)	0.0000 (8)	0.0022 (7)	0.0052 (8)
C25	0.0184 (10)	0.0177 (10)	0.0264 (11)	−0.0060 (8)	0.0062 (8)	−0.0007 (9)
C26	0.0153 (9)	0.0156 (10)	0.0251 (11)	0.0009 (7)	0.0069 (8)	−0.0010 (8)
C241	0.0128 (10)	0.0345 (12)	0.0245 (11)	−0.0010 (8)	0.0037 (8)	0.0066 (9)
C31	0.0087 (8)	0.0140 (9)	0.0162 (9)	−0.0007 (7)	0.0030 (7)	−0.0008 (7)
C32	0.0170 (9)	0.0207 (10)	0.0146 (10)	−0.0018 (7)	0.0058 (7)	0.0014 (8)
C33	0.0198 (10)	0.0243 (11)	0.0175 (10)	−0.0034 (8)	0.0072 (8)	−0.0045 (8)
C34	0.0115 (9)	0.0195 (10)	0.0254 (11)	−0.0006 (7)	0.0063 (8)	−0.0029 (8)
C35	0.0195 (10)	0.0192 (10)	0.0207 (10)	0.0040 (8)	0.0042 (8)	0.0030 (8)
C36	0.0175 (10)	0.0191 (10)	0.0130 (9)	0.0010 (7)	0.0029 (7)	0.0005 (8)
C341	0.0272 (12)	0.0227 (11)	0.0317 (13)	0.0010 (9)	0.0107 (10)	−0.0056 (9)

Geometric parameters (Å, º) top

Pd—Brⁱ	2.4194 (2)	C23—C24	1.392 (3)
Pd—Br	2.4194 (2)	C23—H23	0.9500
Pd—Asⁱ	2.4276 (2)	C24—C25	1.385 (3)
Pd—As	2.4276 (2)	C24—C241	1.506 (3)
As—C21	1.9363 (18)	C25—C26	1.389 (3)
As—C31	1.9365 (18)	C25—H25	0.9500
As—C11	1.9414 (19)	C26—H26	0.9500
C11—C16	1.383 (3)	C241—H24A	0.9800
C11—C12	1.392 (3)	C241—H24B	0.9800
C12—C13	1.388 (3)	C241—H24C	0.9800
C12—H12	0.9500	C31—C36	1.390 (3)
C13—C14	1.389 (3)	C31—C32	1.390 (3)
C13—H13	0.9500	C32—C33	1.387 (3)
C14—C15	1.390 (3)	C32—H32	0.9500
C14—C141	1.503 (3)	C33—C34	1.392 (3)
C15—C16	1.390 (3)	C33—H33	0.9500
C15—H15	0.9500	C34—C35	1.390 (3)
C16—H16	0.9500	C34—C341	1.501 (3)
C141—H14A	0.9800	C35—C36	1.386 (3)
C141—H14B	0.9800	C35—H35	0.9500
C141—H14C	0.9800	C36—H36	0.9500
C21—C26	1.386 (3)	C341—H34A	0.9800
C21—C22	1.389 (3)	C341—H34B	0.9800
C22—C23	1.389 (3)	C341—H34C	0.9800
C22—H22	0.9500

Brⁱ—Pd—Br	180.0	C22—C23—C24	120.89 (19)
Brⁱ—Pd—Asⁱ	87.786 (7)	C22—C23—H23	119.6
Br—Pd—Asⁱ	92.214 (7)	C24—C23—H23	119.6
Brⁱ—Pd—As	92.214 (7)	C25—C24—C23	118.14 (18)
Br—Pd—As	87.786 (7)	C25—C24—C241	120.99 (19)
Asⁱ—Pd—As	180.000 (6)	C23—C24—C241	120.86 (19)
C21—As—C31	101.19 (8)	C24—C25—C26	121.34 (19)
C21—As—C11	102.75 (8)	C24—C25—H25	119.3
C31—As—C11	102.44 (8)	C26—C25—H25	119.3
C21—As—Pd	116.10 (5)	C21—C26—C25	120.17 (18)
C31—As—Pd	113.54 (6)	C21—C26—H26	119.9
C11—As—Pd	118.50 (5)	C25—C26—H26	119.9
C16—C11—C12	119.31 (18)	C24—C241—H24A	109.5
C16—C11—As	121.36 (14)	C24—C241—H24B	109.5
C12—C11—As	119.32 (14)	H24A—C241—H24B	109.5
C13—C12—C11	119.97 (18)	C24—C241—H24C	109.5
C13—C12—H12	120.0	H24A—C241—H24C	109.5
C11—C12—H12	120.0	H24B—C241—H24C	109.5
C12—C13—C14	121.04 (18)	C36—C31—C32	119.32 (18)
C12—C13—H13	119.5	C36—C31—As	121.41 (14)
C14—C13—H13	119.5	C32—C31—As	119.07 (14)
C13—C14—C15	118.55 (18)	C33—C32—C31	119.87 (19)
C13—C14—C141	120.90 (19)	C33—C32—H32	120.1
C15—C14—C141	120.49 (19)	C31—C32—H32	120.1
C14—C15—C16	120.6 (2)	C32—C33—C34	121.40 (19)
C14—C15—H15	119.7	C32—C33—H33	119.3
C16—C15—H15	119.7	C34—C33—H33	119.3
C11—C16—C15	120.46 (19)	C35—C34—C33	118.05 (19)
C11—C16—H16	119.8	C35—C34—C341	121.11 (19)
C15—C16—H16	119.8	C33—C34—C341	120.79 (19)
C14—C141—H14A	109.5	C36—C35—C34	121.10 (19)
C14—C141—H14B	109.5	C36—C35—H35	119.4
H14A—C141—H14B	109.5	C34—C35—H35	119.4
C14—C141—H14C	109.5	C35—C36—C31	120.26 (18)
H14A—C141—H14C	109.5	C35—C36—H36	119.9
H14B—C141—H14C	109.5	C31—C36—H36	119.9
C26—C21—C22	119.00 (17)	C34—C341—H34A	109.5
C26—C21—As	121.09 (14)	C34—C341—H34B	109.5
C22—C21—As	119.90 (14)	H34A—C341—H34B	109.5
C23—C22—C21	120.40 (19)	C34—C341—H34C	109.5
C23—C22—H22	119.8	H34A—C341—H34C	109.5
C21—C22—H22	119.8	H34B—C341—H34C	109.5

Brⁱ—Pd—As—C21	−142.07 (6)	Pd—As—C21—C22	52.48 (17)
Br—Pd—As—C21	37.93 (6)	C26—C21—C22—C23	−2.5 (3)
Brⁱ—Pd—As—C31	101.25 (6)	As—C21—C22—C23	176.57 (15)
Br—Pd—As—C31	−78.75 (6)	C21—C22—C23—C24	2.1 (3)
Brⁱ—Pd—As—C11	−19.01 (6)	C22—C23—C24—C25	0.0 (3)
Br—Pd—As—C11	160.99 (6)	C22—C23—C24—C241	−178.57 (19)
C21—As—C11—C16	16.75 (17)	C23—C24—C25—C26	−1.7 (3)
C31—As—C11—C16	121.44 (16)	C241—C24—C25—C26	176.82 (19)
Pd—As—C11—C16	−112.75 (15)	C22—C21—C26—C25	0.8 (3)
C21—As—C11—C12	−162.31 (15)	As—C21—C26—C25	−178.28 (15)
C31—As—C11—C12	−57.62 (16)	C24—C25—C26—C21	1.4 (3)
Pd—As—C11—C12	68.20 (16)	C21—As—C31—C36	89.24 (16)
C16—C11—C12—C13	−1.3 (3)	C11—As—C31—C36	−16.66 (17)
As—C11—C12—C13	177.82 (14)	Pd—As—C31—C36	−145.64 (14)
C11—C12—C13—C14	0.1 (3)	C21—As—C31—C32	−85.50 (16)
C12—C13—C14—C15	1.6 (3)	C11—As—C31—C32	168.60 (15)
C12—C13—C14—C141	−175.71 (19)	Pd—As—C31—C32	39.62 (16)
C13—C14—C15—C16	−2.2 (3)	C36—C31—C32—C33	−0.6 (3)
C141—C14—C15—C16	175.19 (19)	As—C31—C32—C33	174.29 (14)
C12—C11—C16—C15	0.7 (3)	C31—C32—C33—C34	−0.2 (3)
As—C11—C16—C15	−178.33 (15)	C32—C33—C34—C35	1.1 (3)
C14—C15—C16—C11	1.0 (3)	C32—C33—C34—C341	−176.32 (19)
C31—As—C21—C26	−5.08 (18)	C33—C34—C35—C36	−1.1 (3)
C11—As—C21—C26	100.58 (17)	C341—C34—C35—C36	176.23 (19)
Pd—As—C21—C26	−128.46 (15)	C34—C35—C36—C31	0.4 (3)
C31—As—C21—C22	175.86 (16)	C32—C31—C36—C35	0.5 (3)
C11—As—C21—C22	−78.48 (16)	As—C31—C36—C35	−174.25 (15)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C32—H32···Br	0.95	2.95	3.764 (2)	144
C35—H35···Brⁱⁱ	0.95	2.94	3.787 (2)	149

Symmetry code: (ii) x−1/2, −y+3/2, z−1/2.

Experimental details

Crystal data
Chemical formula	[PdBr₂(C₂₁H₂₁As)₂]
M_r	962.82
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	100
a, b, c (Å)	10.2435 (4), 18.2139 (8), 10.7509 (4)
β (°)	106.185 (2)
V (Å³)	1926.34 (13)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	4.29
Crystal size (mm)	0.35 × 0.29 × 0.26

Data collection
Diffractometer	Bruker X8 APEXII 4K Kappa CCD
Absorption correction	Multi-scan (SADABS; Bruker, 1998)
T_min, T_max	0.258, 0.330
No. of measured, independent and observed [I > 2σ(I)] reflections	25665, 4194, 3862
R_int	0.037
(sin θ/λ)_max (Å⁻¹)	0.639

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.019, 0.046, 1.04
No. of reflections	4194
No. of parameters	217
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.51, −0.44

Computer programs: APEX2 (Bruker, 2005), SAINT-Plus (Bruker, 2004), SAINT-Plus and XPREP (Bruker 2004), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg & Putz, 2006).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C32—H32···Br	0.95	2.95	3.764 (2)	144.2
C35—H35···Brⁱ	0.95	2.94	3.787 (2)	149.4

Symmetry code: (i) x−1/2, −y+3/2, z−1/2.

Acknowledgements

Financial assistance from the University of the Free State is gratefully acknowledged. Part of this material is based on work supported by the South African National Research Foundation (NRF) under grant No. GUN 2068915.

References

Brandenburg, K. & Putz, H. (2006). DIAMOND. Crystal Impact GbR, Postfach 1251, D-53002, Bonn, Germany. Google Scholar
Bruker (1998). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Bruker (2004). SAINT-Plus (including XPREP). Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Bruker (2005). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Kirsten, L. & Steyl, G. (2009). Acta Cryst. E65, m218. Web of Science CSD CrossRef IUCr Journals Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar