(μ-4,4′-Bipyridyl-κ2N:N′)bis­[bis­(tri-tert-butoxy­silanethiol­ato-κ2S,O)cadmium(II)] toluene disolvate

Dołęga, A.; Baranowska, K.; Pladzyk, A.

doi:10.1107/S1600536807057947

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(μ-4,4′-Bipyridyl-κ²N:N′)bis[bis(tri-tert-butoxysilanethiolato-κ²S,O)cadmium(II)] toluene disolvate

A. Dołęga, K. Baranowska and A. Pladzyk

The structure of the title compound, [Cd₂(C₁₂H₂₇O₃SSi)₄(C₁₀H₈N₂)]·2C₇H₈, consists of discrete molecules, with the two halves of the complex molecule related to each other by inversion symmetry. Two (tri-tert-butoxysilanothiolato)cadmium units are bridged through the 4,4′-bipyridyl ligand. The geometry of the Cd^II atoms is intermediate between square-pyramidal and trigonal-bipyramidal. The solvent toluene molecules pack in the voids between the mid-point of the 4,4′-bipyridine and the tert-butyl groups of an adjacent complex. There is disorder in the 4,4′-bipyridine molecule, with site occupancies of 0.506 (7):0.494 (7).

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807057947/ng2366sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536807057947/ng2366Isup2.hkl Contains datablock I

CCDC reference: 672700

checkCIF report

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.027
wR factor = 0.082
Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          4
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.24 Ratio

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.20
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.71 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1
PLAT301_ALERT_3_C Main Residue  Disorder .........................       9.00 Perc.

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Comment top

The asymmetric unit of (I) consists of one half-molecule of the complex and one toluene molecule. An inversion centre is located at the mid-point of the bridging C—C bond of the 4,4'-bipyridine, at Wyckoff position c (0,1/2,0). The 4,4'-bipy rings in compound (I) exhibit deviation from planarity, which is most probably "artificial" effect resulting from the disorder of the bipyridine moiety. The environment of the Cd can be approximated either to trigonal–bipyramidal or square pyramidal, but distortions are found for both approximations. Molecules of (I) pack in the crystal structure as discrete entities with no interactions other than van der Waals. Also position of solvating toluene is such that no pi-pi stacking can be considered.

Related literature top

For an analogous compound as the THF solvate, see: Pladzyk et al. (2007). For the synthetic procedure, see: Wojnowski et al. (1992).

Experimental top

Compound (I) was synthesized from dimeric cadmium bis(tri-tert-butoxysilanethiolate) (Wojnowski et al. 1992). Cadmium bis(tri-tert-butoxysilanethiolate) (1.00 g; 0.75 mmol) was suspended in ethanol (40 ml). 4,4'-bipyridine (0.23 g, 1,5 mmol) and toluene (8 ml) were added to the suspension and the reaction mixture was heated for 1 h. The solution, kept at 269 K, yielded colourless needles suitable for X-ray analysis after approx. one month.

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED (Oxford Diffraction, 2006); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); 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).

Figures top

Fig. 1. A view of the molecule of (I), showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 50% probability level and H atoms have been omitted.

(µ-4,4'-Bipyridyl-κ²N:N')bis[bis(tri-tert- butoxysilanethiolato-κ²S,O)cadmium(II)] toluene disolvate top

Crystal data top

[Cd₂(C₁₂H₂₇O₃SSi)₄(C₁₀H₈N₂)]·2C₇H₈	F(000) = 1780
M_r = 1683.2	D_x = 1.269 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 27489 reflections
a = 9.8095 (2) Å	θ = 2.1–32.5°
b = 19.4290 (5) Å	µ = 0.68 mm⁻¹
c = 23.1842 (6) Å	T = 120 K
β = 94.355 (2)°	Prism, colourless
V = 4405.89 (18) Å³	0.14 × 0.10 × 0.08 mm
Z = 2

Data collection top

Oxford Diffraction KM4 CCD diffractometer	7785 independent reflections
Graphite monochromator	6924 reflections with I > 2σ(I)
Detector resolution: 8.1883 pixels mm^-1	R_int = 0.021
ω scans, 0.70 deg width	θ_max = 25.1°, θ_min = 2.1°
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2006)	h = −11→11
T_min = 0.962, T_max = 1.056	k = −23→23
27639 measured reflections	l = −15→27

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)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.082	H-atom parameters constrained
S = 1.17	w = 1/[σ²(F_o²) + (0.0492P)² + 1.2954P] where P = (F_o² + 2F_c²)/3
7785 reflections	(Δ/σ)_max = 0.002
453 parameters	Δρ_max = 0.88 e Å⁻³
0 restraints	Δρ_min = −0.4 e Å⁻³

Crystal data top

[Cd₂(C₁₂H₂₇O₃SSi)₄(C₁₀H₈N₂)]·2C₇H₈	V = 4405.89 (18) Å³
M_r = 1683.2	Z = 2
Monoclinic, P2₁/c	Mo Kα radiation
a = 9.8095 (2) Å	µ = 0.68 mm⁻¹
b = 19.4290 (5) Å	T = 120 K
c = 23.1842 (6) Å	0.14 × 0.10 × 0.08 mm
β = 94.355 (2)°

Data collection top

Oxford Diffraction KM4 CCD diffractometer	7785 independent reflections
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2006)	6924 reflections with I > 2σ(I)
T_min = 0.962, T_max = 1.056	R_int = 0.021
27639 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.027	0 restraints
wR(F²) = 0.082	H-atom parameters constrained
S = 1.17	Δρ_max = 0.88 e Å⁻³
7785 reflections	Δρ_min = −0.4 e Å⁻³
453 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 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) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
C1	0.7392 (2)	0.39873 (11)	0.24469 (9)	0.0274 (5)
C2	0.8606 (3)	0.43098 (18)	0.21823 (12)	0.0552 (8)
H2A	0.9038	0.3968	0.1944	0.083*
H2B	0.927	0.4469	0.2491	0.083*
H2C	0.8296	0.4702	0.194	0.083*
C3	0.7834 (3)	0.33610 (14)	0.27929 (11)	0.0495 (7)
H3A	0.7038	0.3152	0.2955	0.074*
H3B	0.8504	0.3495	0.3108	0.074*
H3C	0.825	0.3028	0.2541	0.074*
C4	0.6690 (3)	0.44959 (17)	0.28178 (13)	0.0575 (9)
H4A	0.6457	0.4912	0.2592	0.086*
H4B	0.7303	0.4617	0.3156	0.086*
H4C	0.5853	0.4289	0.2946	0.086*
C5	0.3733 (2)	0.51955 (11)	0.14177 (9)	0.0290 (5)
C6	0.3849 (3)	0.58743 (12)	0.17434 (11)	0.0370 (6)
H6A	0.3679	0.5797	0.215	0.056*
H6B	0.3173	0.62	0.157	0.056*
H6C	0.4769	0.6064	0.1721	0.056*
C7	0.2310 (2)	0.48915 (13)	0.14482 (12)	0.0404 (6)
H7A	0.2247	0.4457	0.1233	0.061*
H7B	0.1627	0.5215	0.1278	0.061*
H7C	0.214	0.4807	0.1853	0.061*
C8	0.4073 (3)	0.52946 (13)	0.07947 (10)	0.0453 (7)
H8A	0.501	0.5467	0.0788	0.068*
H8B	0.3437	0.5628	0.0605	0.068*
H8C	0.399	0.4853	0.059	0.068*
C9	0.3271 (2)	0.31123 (11)	0.25002 (10)	0.0308 (5)
C10	0.4065 (3)	0.24675 (12)	0.23669 (12)	0.0410 (6)
H10A	0.4061	0.241	0.1947	0.062*
H10B	0.3637	0.2066	0.2535	0.062*
H10C	0.501	0.2511	0.2533	0.062*
C11	0.1852 (3)	0.30822 (15)	0.22104 (16)	0.0566 (8)
H11A	0.1349	0.3498	0.2305	0.085*
H11B	0.1379	0.2676	0.2346	0.085*
H11C	0.1901	0.3054	0.179	0.085*
C12	0.3263 (4)	0.32048 (14)	0.31497 (12)	0.0596 (9)
H12A	0.4206	0.324	0.332	0.089*
H12B	0.2815	0.2808	0.3316	0.089*
H12C	0.2764	0.3626	0.3232	0.089*
C13	0.6504 (2)	0.19441 (11)	−0.02055 (8)	0.0220 (4)
C14	0.5048 (2)	0.17276 (12)	−0.01138 (9)	0.0278 (5)
H14A	0.5055	0.1269	0.0063	0.042*
H14B	0.4509	0.1715	−0.0487	0.042*
H14C	0.4641	0.2059	0.0142	0.042*
C15	0.6525 (3)	0.26376 (13)	−0.05094 (10)	0.0355 (5)
H15A	0.6078	0.2983	−0.028	0.053*
H15B	0.6037	0.2601	−0.0893	0.053*
H15C	0.7474	0.2775	−0.0551	0.053*
C16	0.7220 (2)	0.13953 (12)	−0.05393 (9)	0.0312 (5)
H16A	0.8165	0.1537	−0.0584	0.047*
H16B	0.6737	0.1336	−0.0922	0.047*
H16C	0.722	0.0959	−0.0327	0.047*
C17	1.0884 (2)	0.11565 (12)	0.06581 (10)	0.0307 (5)
C18	1.1722 (3)	0.17525 (16)	0.09261 (13)	0.0487 (7)
H18A	1.1742	0.2129	0.0645	0.073*
H18B	1.2657	0.1596	0.1033	0.073*
H18C	1.1305	0.1915	0.1272	0.073*
C19	1.0757 (3)	0.05792 (16)	0.10891 (13)	0.0529 (8)
H19A	1.0353	0.0758	0.1433	0.079*
H19B	1.1665	0.039	0.1201	0.079*
H19C	1.017	0.0216	0.0913	0.079*
C20	1.1515 (3)	0.08867 (14)	0.01263 (11)	0.0402 (6)
H20A	1.0958	0.0507	−0.0041	0.06*
H20B	1.2442	0.0721	0.0235	0.06*
H20C	1.1553	0.1257	−0.0159	0.06*
C21	0.6584 (2)	0.04645 (11)	0.12376 (9)	0.0244 (4)
C22	0.5906 (3)	−0.01292 (12)	0.08980 (10)	0.0355 (5)
H22A	0.5358	0.0052	0.0561	0.053*
H22B	0.5313	−0.0382	0.1145	0.053*
H22C	0.661	−0.0439	0.0769	0.053*
C23	0.7478 (2)	0.02003 (12)	0.17520 (9)	0.0318 (5)
H23A	0.8164	−0.0117	0.1618	0.048*
H23B	0.6911	−0.0042	0.2017	0.048*
H23C	0.7939	0.0589	0.1954	0.048*
C24	0.5507 (2)	0.09622 (12)	0.14296 (10)	0.0333 (5)
H24A	0.5957	0.1344	0.1644	0.05*
H24B	0.4901	0.072	0.1679	0.05*
H24C	0.497	0.1142	0.1089	0.05*
C25	0.7600 (6)	0.4345 (3)	0.0605 (2)	0.0221 (14)*	0.506 (7)
H25	0.6719	0.4449	0.0724	0.046 (15)*	0.506 (7)
C26	0.8326 (6)	0.4849 (3)	0.0335 (3)	0.0240 (15)*	0.506 (7)
H26	0.7923	0.5291	0.0277	0.021 (11)*	0.506 (7)
C28	1.0182 (5)	0.4047 (2)	0.0324 (2)	0.0236 (12)*	0.506 (7)
H28	1.1098	0.3938	0.0252	0.028*	0.506 (7)
C29	0.9401 (5)	0.3570 (2)	0.0589 (2)	0.0230 (11)*	0.506 (7)
H29	0.9762	0.3131	0.0696	0.028*	0.506 (7)
C25A	0.7814 (6)	0.4448 (3)	0.0718 (3)	0.0251 (15)*	0.494 (7)
H25A	0.7082	0.459	0.0936	0.038 (14)*	0.494 (7)
C26A	0.8515 (6)	0.4949 (3)	0.0451 (3)	0.0227 (15)*	0.494 (7)
H26A	0.8267	0.542	0.0472	0.033 (13)*	0.494 (7)
C28A	0.9814 (5)	0.4081 (2)	0.0044 (2)	0.0229 (12)*	0.494 (7)
H28A	1.0457	0.394	−0.0219	0.027*	0.494 (7)
C29A	0.9070 (5)	0.3604 (2)	0.0330 (2)	0.0231 (11)*	0.494 (7)
H29A	0.9263	0.3132	0.0265	0.028*	0.494 (7)
C27	0.9606 (2)	0.47356 (11)	0.01469 (10)	0.0292 (5)
C30	0.0194 (3)	0.20285 (15)	0.37305 (14)	0.0499 (7)
H30	−0.0696	0.2167	0.3585	0.06*
C31	0.0754 (3)	0.23122 (17)	0.42372 (13)	0.0514 (7)
H31	0.025	0.2639	0.4439	0.062*
C32	0.2049 (3)	0.21219 (13)	0.44523 (13)	0.0435 (6)
H32	0.2446	0.232	0.48	0.052*
C33	0.2757 (3)	0.16450 (13)	0.41587 (13)	0.0457 (7)
H33	0.3645	0.1509	0.4307	0.055*
C34	0.2196 (3)	0.13602 (13)	0.36497 (12)	0.0419 (6)
H34	0.2707	0.1034	0.3451	0.05*
C35	0.0899 (3)	0.15424 (12)	0.34249 (11)	0.0388 (6)
C36	0.0282 (4)	0.12362 (16)	0.28714 (12)	0.0587 (8)
H36A	0.0996	0.1172	0.2603	0.088*
H36B	−0.0422	0.1547	0.2698	0.088*
H36C	−0.0131	0.079	0.2952	0.088*
Cd1	0.681416 (15)	0.293346 (7)	0.114331 (6)	0.02303 (7)
N1	0.80907 (19)	0.37450 (9)	0.06946 (8)	0.0289 (4)
O1	0.64763 (14)	0.37525 (8)	0.19596 (6)	0.0254 (3)
O2	0.47662 (15)	0.47464 (7)	0.16934 (6)	0.0251 (3)
O3	0.39076 (15)	0.37287 (7)	0.22922 (6)	0.0257 (3)
O4	0.72132 (15)	0.20541 (6)	0.03641 (6)	0.0209 (3)
O5	0.95533 (14)	0.14222 (7)	0.04608 (6)	0.0232 (3)
O6	0.74521 (15)	0.07929 (7)	0.08393 (6)	0.0239 (3)
S1	0.44513 (5)	0.33544 (3)	0.10046 (2)	0.02512 (12)
S2	0.84466 (6)	0.20885 (3)	0.15666 (2)	0.02556 (13)
Si1	0.48493 (5)	0.39138 (3)	0.17697 (2)	0.01919 (12)
Si2	0.81719 (5)	0.15393 (3)	0.07939 (2)	0.01791 (12)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.0249 (11)	0.0306 (11)	0.0255 (11)	0.0020 (9)	−0.0051 (9)	−0.0093 (9)
C2	0.0426 (16)	0.078 (2)	0.0428 (16)	−0.0268 (15)	−0.0084 (12)	−0.0029 (14)
C3	0.078 (2)	0.0430 (15)	0.0250 (13)	0.0088 (14)	−0.0131 (13)	−0.0032 (11)
C4	0.0446 (16)	0.070 (2)	0.0550 (18)	0.0200 (14)	−0.0185 (13)	−0.0426 (16)
C5	0.0336 (12)	0.0243 (11)	0.0287 (11)	0.0039 (9)	−0.0008 (9)	0.0041 (9)
C6	0.0467 (15)	0.0263 (12)	0.0387 (13)	0.0047 (10)	0.0072 (11)	0.0014 (10)
C7	0.0303 (13)	0.0367 (14)	0.0525 (15)	0.0050 (10)	−0.0079 (11)	0.0028 (11)
C8	0.0710 (19)	0.0338 (13)	0.0310 (13)	0.0082 (13)	0.0041 (12)	0.0064 (10)
C9	0.0374 (13)	0.0212 (10)	0.0358 (12)	−0.0076 (9)	0.0160 (10)	−0.0020 (9)
C10	0.0484 (15)	0.0264 (12)	0.0499 (15)	0.0004 (11)	0.0147 (12)	0.0062 (11)
C11	0.0326 (15)	0.0422 (15)	0.096 (2)	−0.0107 (12)	0.0097 (15)	0.0036 (16)
C12	0.107 (3)	0.0355 (15)	0.0413 (16)	−0.0214 (16)	0.0364 (16)	−0.0031 (12)
C13	0.0222 (10)	0.0257 (10)	0.0173 (10)	−0.0011 (8)	−0.0030 (8)	0.0005 (8)
C14	0.0223 (11)	0.0341 (12)	0.0264 (11)	−0.0023 (9)	−0.0023 (8)	−0.0029 (9)
C15	0.0357 (13)	0.0368 (13)	0.0330 (13)	−0.0037 (10)	−0.0045 (10)	0.0125 (10)
C16	0.0306 (12)	0.0419 (13)	0.0211 (11)	0.0032 (10)	0.0018 (9)	−0.0071 (9)
C17	0.0181 (10)	0.0386 (13)	0.0355 (12)	0.0064 (9)	0.0028 (9)	0.0029 (10)
C18	0.0224 (13)	0.0686 (19)	0.0546 (17)	−0.0019 (12)	−0.0005 (11)	−0.0181 (15)
C19	0.0419 (16)	0.0657 (19)	0.0515 (17)	0.0263 (14)	0.0066 (13)	0.0242 (14)
C20	0.0296 (13)	0.0443 (14)	0.0480 (15)	0.0058 (11)	0.0120 (11)	−0.0040 (12)
C21	0.0285 (11)	0.0243 (11)	0.0212 (10)	−0.0066 (9)	0.0072 (8)	0.0016 (8)
C22	0.0439 (14)	0.0343 (13)	0.0293 (12)	−0.0179 (11)	0.0085 (10)	−0.0021 (10)
C23	0.0388 (13)	0.0288 (12)	0.0280 (11)	−0.0030 (10)	0.0047 (10)	0.0060 (9)
C24	0.0311 (12)	0.0361 (13)	0.0342 (12)	−0.0011 (10)	0.0124 (10)	0.0045 (10)
C27	0.0262 (11)	0.0274 (11)	0.0353 (12)	−0.0081 (9)	0.0109 (9)	−0.0119 (9)
C30	0.0332 (15)	0.0565 (18)	0.0591 (18)	0.0040 (12)	−0.0027 (13)	0.0149 (14)
C31	0.0401 (16)	0.0587 (18)	0.0571 (18)	0.0004 (14)	0.0147 (13)	0.0002 (15)
C32	0.0398 (15)	0.0449 (15)	0.0459 (15)	−0.0157 (12)	0.0029 (12)	0.0059 (12)
C33	0.0316 (14)	0.0360 (14)	0.0674 (18)	−0.0092 (11)	−0.0092 (13)	0.0115 (13)
C34	0.0356 (14)	0.0314 (13)	0.0584 (17)	−0.0046 (10)	0.0024 (12)	0.0056 (12)
C35	0.0425 (14)	0.0324 (13)	0.0404 (14)	−0.0095 (11)	−0.0032 (11)	0.0179 (11)
C36	0.073 (2)	0.0538 (18)	0.0471 (17)	−0.0127 (16)	−0.0137 (15)	0.0145 (14)
Cd1	0.02256 (10)	0.02152 (10)	0.02558 (10)	−0.00129 (6)	0.00542 (6)	−0.00431 (6)
N1	0.0275 (10)	0.0277 (10)	0.0328 (10)	−0.0055 (8)	0.0099 (8)	−0.0082 (8)
O1	0.0209 (7)	0.0301 (8)	0.0250 (7)	0.0021 (6)	−0.0007 (6)	−0.0111 (6)
O2	0.0268 (8)	0.0209 (7)	0.0275 (8)	−0.0012 (6)	0.0000 (6)	0.0018 (6)
O3	0.0312 (8)	0.0197 (7)	0.0275 (8)	−0.0043 (6)	0.0112 (6)	−0.0011 (6)
O4	0.0217 (8)	0.0205 (7)	0.0200 (7)	0.0010 (5)	−0.0019 (6)	−0.0024 (5)
O5	0.0174 (7)	0.0289 (8)	0.0234 (7)	0.0009 (6)	0.0025 (6)	0.0026 (6)
O6	0.0295 (8)	0.0218 (7)	0.0214 (7)	−0.0046 (6)	0.0087 (6)	−0.0004 (6)
S1	0.0229 (3)	0.0292 (3)	0.0232 (3)	−0.0020 (2)	0.0007 (2)	−0.0060 (2)
S2	0.0284 (3)	0.0266 (3)	0.0210 (3)	−0.0005 (2)	−0.0026 (2)	−0.00446 (19)
Si1	0.0188 (3)	0.0192 (3)	0.0198 (3)	−0.0014 (2)	0.0034 (2)	−0.0011 (2)
Si2	0.0174 (3)	0.0184 (3)	0.0180 (3)	−0.0008 (2)	0.0017 (2)	0.0000 (2)

Geometric parameters (Å, º) top

C1—O1	1.462 (2)	C21—O6	1.451 (2)
C1—C3	1.503 (3)	C21—C23	1.515 (3)
C1—C4	1.510 (3)	C21—C22	1.521 (3)
C1—C2	1.516 (4)	C21—C24	1.523 (3)
C2—H2A	0.98	C22—H22A	0.98
C2—H2B	0.98	C22—H22B	0.98
C2—H2C	0.98	C22—H22C	0.98
C3—H3A	0.98	C23—H23A	0.98
C3—H3B	0.98	C23—H23B	0.98
C3—H3C	0.98	C23—H23C	0.98
C4—H4A	0.98	C24—H24A	0.98
C4—H4B	0.98	C24—H24B	0.98
C4—H4C	0.98	C24—H24C	0.98
C5—O2	1.449 (3)	C25—N1	1.272 (5)
C5—C8	1.519 (3)	C25—C26	1.388 (8)
C5—C6	1.520 (3)	C25—H25	0.95
C5—C7	1.522 (3)	C26—C27	1.378 (6)
C6—H6A	0.98	C26—H26	0.95
C6—H6B	0.98	C28—C29	1.377 (6)
C6—H6C	0.98	C28—C27	1.497 (5)
C7—H7A	0.98	C28—H28	0.95
C7—H7B	0.98	C29—N1	1.369 (5)
C7—H7C	0.98	C29—H29	0.95
C8—H8A	0.98	C25A—C26A	1.365 (8)
C8—H8B	0.98	C25A—N1	1.395 (6)
C8—H8C	0.98	C25A—H25A	0.95
C9—O3	1.450 (2)	C26A—C27	1.389 (6)
C9—C11	1.501 (4)	C26A—H26A	0.95
C9—C12	1.517 (3)	C28A—C27	1.313 (5)
C9—C10	1.519 (3)	C28A—C29A	1.380 (6)
C10—H10A	0.98	C28A—H28A	0.95
C10—H10B	0.98	C29A—N1	1.355 (5)
C10—H10C	0.98	C29A—H29A	0.95
C11—H11A	0.98	C27—C27ⁱ	1.482 (4)
C11—H11B	0.98	C30—C31	1.374 (4)
C11—H11C	0.98	C30—C35	1.395 (4)
C12—H12A	0.98	C30—H30	0.95
C12—H12B	0.98	C31—C32	1.379 (4)
C12—H12C	0.98	C31—H31	0.95
C13—O4	1.461 (2)	C32—C33	1.370 (4)
C13—C14	1.519 (3)	C32—H32	0.95
C13—C16	1.520 (3)	C33—C34	1.379 (4)
C13—C15	1.521 (3)	C33—H33	0.95
C14—H14A	0.98	C34—C35	1.384 (4)
C14—H14B	0.98	C34—H34	0.95
C14—H14C	0.98	C35—C36	1.500 (4)
C15—H15A	0.98	C36—H36A	0.98
C15—H15B	0.98	C36—H36B	0.98
C15—H15C	0.98	C36—H36C	0.98
C16—H16A	0.98	Cd1—N1	2.3097 (18)
C16—H16B	0.98	Cd1—S2	2.4462 (5)
C16—H16C	0.98	Cd1—S1	2.4560 (5)
C17—O5	1.445 (3)	Cd1—O1	2.5137 (13)
C17—C19	1.514 (3)	Cd1—O4	2.5384 (13)
C17—C20	1.515 (3)	Cd1—Si1	3.1428 (5)
C17—C18	1.525 (4)	Cd1—Si2	3.1514 (5)
C18—H18A	0.98	O1—Si1	1.6530 (15)
C18—H18B	0.98	O2—Si1	1.6286 (15)
C18—H18C	0.98	O3—Si1	1.6187 (14)
C19—H19A	0.98	O4—Si2	1.6538 (14)
C19—H19B	0.98	O5—Si2	1.6259 (14)
C19—H19C	0.98	O6—Si2	1.6198 (14)
C20—H20A	0.98	S1—Si1	2.0916 (7)
C20—H20B	0.98	S2—Si2	2.0851 (7)
C20—H20C	0.98

O1—C1—C3	107.18 (18)	H22B—C22—H22C	109.5
O1—C1—C4	111.37 (18)	C21—C23—H23A	109.5
C3—C1—C4	110.6 (2)	C21—C23—H23B	109.5
O1—C1—C2	105.77 (18)	H23A—C23—H23B	109.5
C3—C1—C2	110.3 (2)	C21—C23—H23C	109.5
C4—C1—C2	111.5 (2)	H23A—C23—H23C	109.5
C1—C2—H2A	109.5	H23B—C23—H23C	109.5
C1—C2—H2B	109.5	C21—C24—H24A	109.5
H2A—C2—H2B	109.5	C21—C24—H24B	109.5
C1—C2—H2C	109.5	H24A—C24—H24B	109.5
H2A—C2—H2C	109.5	C21—C24—H24C	109.5
H2B—C2—H2C	109.5	H24A—C24—H24C	109.5
C1—C3—H3A	109.5	H24B—C24—H24C	109.5
C1—C3—H3B	109.5	N1—C25—C26	121.4 (5)
H3A—C3—H3B	109.5	N1—C25—H25	119.3
C1—C3—H3C	109.5	C26—C25—H25	119.3
H3A—C3—H3C	109.5	C27—C26—C25	122.7 (5)
H3B—C3—H3C	109.5	C27—C26—H26	118.6
C1—C4—H4A	109.5	C25—C26—H26	118.6
C1—C4—H4B	109.5	C29—C28—C27	120.8 (4)
H4A—C4—H4B	109.5	C29—C28—H28	119.6
C1—C4—H4C	109.5	C27—C28—H28	119.6
H4A—C4—H4C	109.5	N1—C29—C28	118.4 (4)
H4B—C4—H4C	109.5	N1—C29—H29	120.8
O2—C5—C8	107.42 (18)	C28—C29—H29	120.8
O2—C5—C6	106.28 (18)	C26A—C25A—N1	125.0 (5)
C8—C5—C6	110.43 (19)	C26A—C25A—H25A	117.5
O2—C5—C7	111.03 (17)	N1—C25A—H25A	117.5
C8—C5—C7	111.2 (2)	C25A—C26A—C27	116.9 (5)
C6—C5—C7	110.3 (2)	C25A—C26A—H26A	121.6
C5—C6—H6A	109.5	C27—C26A—H26A	121.6
C5—C6—H6B	109.5	C27—C28A—C29A	117.9 (4)
H6A—C6—H6B	109.5	C27—C28A—H28A	121
C5—C6—H6C	109.5	C29A—C28A—H28A	121
H6A—C6—H6C	109.5	N1—C29A—C28A	126.1 (4)
H6B—C6—H6C	109.5	N1—C29A—H29A	116.9
C5—C7—H7A	109.5	C28A—C29A—H29A	116.9
C5—C7—H7B	109.5	C28A—C27—C26	111.7 (3)
H7A—C7—H7B	109.5	C28A—C27—C26A	121.1 (3)
C5—C7—H7C	109.5	C28A—C27—C27ⁱ	119.6 (3)
H7A—C7—H7C	109.5	C26—C27—C27ⁱ	123.6 (3)
H7B—C7—H7C	109.5	C26A—C27—C27ⁱ	118.4 (3)
C5—C8—H8A	109.5	C26—C27—C28	113.0 (3)
C5—C8—H8B	109.5	C26A—C27—C28	114.6 (3)
H8A—C8—H8B	109.5	C27ⁱ—C27—C28	123.1 (3)
C5—C8—H8C	109.5	C31—C30—C35	121.6 (3)
H8A—C8—H8C	109.5	C31—C30—H30	119.2
H8B—C8—H8C	109.5	C35—C30—H30	119.2
O3—C9—C11	106.9 (2)	C30—C31—C32	120.0 (3)
O3—C9—C12	105.50 (18)	C30—C31—H31	120
C11—C9—C12	112.0 (2)	C32—C31—H31	120
O3—C9—C10	111.91 (18)	C33—C32—C31	119.3 (3)
C11—C9—C10	110.4 (2)	C33—C32—H32	120.4
C12—C9—C10	109.9 (2)	C31—C32—H32	120.4
C9—C10—H10A	109.5	C32—C33—C34	120.8 (3)
C9—C10—H10B	109.5	C32—C33—H33	119.6
H10A—C10—H10B	109.5	C34—C33—H33	119.6
C9—C10—H10C	109.5	C33—C34—C35	121.0 (3)
H10A—C10—H10C	109.5	C33—C34—H34	119.5
H10B—C10—H10C	109.5	C35—C34—H34	119.5
C9—C11—H11A	109.5	C34—C35—C30	117.3 (2)
C9—C11—H11B	109.5	C34—C35—C36	121.4 (3)
H11A—C11—H11B	109.5	C30—C35—C36	121.3 (3)
C9—C11—H11C	109.5	C35—C36—H36A	109.5
H11A—C11—H11C	109.5	C35—C36—H36B	109.5
H11B—C11—H11C	109.5	H36A—C36—H36B	109.5
C9—C12—H12A	109.5	C35—C36—H36C	109.5
C9—C12—H12B	109.5	H36A—C36—H36C	109.5
H12A—C12—H12B	109.5	H36B—C36—H36C	109.5
C9—C12—H12C	109.5	N1—Cd1—S2	106.15 (5)
H12A—C12—H12C	109.5	N1—Cd1—S1	104.61 (5)
H12B—C12—H12C	109.5	S2—Cd1—S1	149.156 (19)
O4—C13—C14	107.59 (16)	N1—Cd1—O1	90.80 (6)
O4—C13—C16	110.85 (16)	S2—Cd1—O1	104.03 (4)
C14—C13—C16	110.64 (18)	S1—Cd1—O1	73.18 (3)
O4—C13—C15	105.48 (16)	N1—Cd1—O4	91.19 (5)
C14—C13—C15	110.86 (18)	S2—Cd1—O4	72.67 (3)
C16—C13—C15	111.24 (19)	S1—Cd1—O4	109.03 (3)
C13—C14—H14A	109.5	O1—Cd1—O4	176.53 (5)
C13—C14—H14B	109.5	N1—Cd1—Si1	99.61 (5)
H14A—C14—H14B	109.5	S2—Cd1—Si1	128.835 (17)
C13—C14—H14C	109.5	S1—Cd1—Si1	41.656 (15)
H14A—C14—H14C	109.5	O1—Cd1—Si1	31.56 (3)
H14B—C14—H14C	109.5	O4—Cd1—Si1	150.45 (3)
C13—C15—H15A	109.5	N1—Cd1—Si2	102.52 (5)
C13—C15—H15B	109.5	S2—Cd1—Si2	41.386 (15)
H15A—C15—H15B	109.5	S1—Cd1—Si2	131.734 (16)
C13—C15—H15C	109.5	O1—Cd1—Si2	145.10 (3)
H15A—C15—H15C	109.5	O4—Cd1—Si2	31.51 (3)
H15B—C15—H15C	109.5	Si1—Cd1—Si2	157.776 (14)
C13—C16—H16A	109.5	C25—N1—C29A	111.1 (3)
C13—C16—H16B	109.5	C25—N1—C29	123.1 (3)
H16A—C16—H16B	109.5	C29A—N1—C25A	111.8 (3)
C13—C16—H16C	109.5	C29—N1—C25A	115.9 (3)
H16A—C16—H16C	109.5	C25—N1—Cd1	119.2 (3)
H16B—C16—H16C	109.5	C29A—N1—Cd1	125.3 (2)
O5—C17—C19	110.87 (18)	C29—N1—Cd1	117.4 (2)
O5—C17—C20	106.33 (18)	C25A—N1—Cd1	122.5 (3)
C19—C17—C20	109.9 (2)	C1—O1—Si1	132.12 (12)
O5—C17—C18	107.68 (19)	C1—O1—Cd1	132.14 (11)
C19—C17—C18	111.3 (2)	Si1—O1—Cd1	95.70 (6)
C20—C17—C18	110.7 (2)	C5—O2—Si1	132.37 (13)
C17—C18—H18A	109.5	C9—O3—Si1	135.81 (13)
C17—C18—H18B	109.5	C13—O4—Si2	131.77 (12)
H18A—C18—H18B	109.5	C13—O4—Cd1	130.78 (11)
C17—C18—H18C	109.5	Si2—O4—Cd1	95.15 (6)
H18A—C18—H18C	109.5	C17—O5—Si2	131.67 (13)
H18B—C18—H18C	109.5	C21—O6—Si2	135.64 (13)
C17—C19—H19A	109.5	Si1—S1—Cd1	87.05 (2)
C17—C19—H19B	109.5	Si2—S2—Cd1	87.75 (2)
H19A—C19—H19B	109.5	O3—Si1—O2	105.98 (8)
C17—C19—H19C	109.5	O3—Si1—O1	110.67 (8)
H19A—C19—H19C	109.5	O2—Si1—O1	104.87 (8)
H19B—C19—H19C	109.5	O3—Si1—S1	116.03 (6)
C17—C20—H20A	109.5	O2—Si1—S1	114.79 (6)
C17—C20—H20B	109.5	O1—Si1—S1	103.98 (5)
H20A—C20—H20B	109.5	O3—Si1—Cd1	128.03 (6)
C17—C20—H20C	109.5	O2—Si1—Cd1	125.39 (6)
H20A—C20—H20C	109.5	O1—Si1—Cd1	52.74 (5)
H20B—C20—H20C	109.5	S1—Si1—Cd1	51.299 (18)
O6—C21—C23	108.50 (17)	O6—Si2—O5	106.78 (8)
O6—C21—C22	104.99 (16)	O6—Si2—O4	110.48 (8)
C23—C21—C22	110.78 (19)	O5—Si2—O4	104.76 (7)
O6—C21—C24	111.12 (17)	O6—Si2—S2	115.52 (6)
C23—C21—C24	110.98 (18)	O5—Si2—S2	114.94 (6)
C22—C21—C24	110.30 (19)	O4—Si2—S2	103.81 (5)
C21—C22—H22A	109.5	O6—Si2—Cd1	123.92 (5)
C21—C22—H22B	109.5	O5—Si2—Cd1	128.77 (6)
H22A—C22—H22B	109.5	O4—Si2—Cd1	53.34 (5)
C21—C22—H22C	109.5	S2—Si2—Cd1	50.863 (19)
H22A—C22—H22C	109.5

Symmetry code: (i) −x+2, −y+1, −z.

Experimental details

Crystal data
Chemical formula	[Cd₂(C₁₂H₂₇O₃SSi)₄(C₁₀H₈N₂)]·2C₇H₈
M_r	1683.2
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	120
a, b, c (Å)	9.8095 (2), 19.4290 (5), 23.1842 (6)
β (°)	94.355 (2)
V (Å³)	4405.89 (18)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	0.68
Crystal size (mm)	0.14 × 0.10 × 0.08

Data collection
Diffractometer	Oxford Diffraction KM4 CCD diffractometer
Absorption correction	Analytical (CrysAlis RED; Oxford Diffraction, 2006)
T_min, T_max	0.962, 1.056
No. of measured, independent and observed [I > 2σ(I)] reflections	27639, 7785, 6924
R_int	0.021
(sin θ/λ)_max (Å⁻¹)	0.596

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.027, 0.082, 1.17
No. of reflections	7785
No. of parameters	453
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.88, −0.4

Computer programs: CrysAlis CCD (Oxford Diffraction, 2006), CrysAlis RED (Oxford Diffraction, 2006), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEP-3 for Windows (Farrugia, 1997), WinGX (Farrugia, 1999).

Selected geometric parameters (Å, º) top

Cd1—N1	2.3097 (18)	Cd1—O4	2.5384 (13)
Cd1—S2	2.4462 (5)	S1—Si1	2.0916 (7)
Cd1—S1	2.4560 (5)	S2—Si2	2.0851 (7)
Cd1—O1	2.5137 (13)

N1—Cd1—S2	106.15 (5)	S1—Cd1—O1	73.18 (3)
N1—Cd1—S1	104.61 (5)	N1—Cd1—O4	91.19 (5)
S2—Cd1—S1	149.156 (19)	S2—Cd1—O4	72.67 (3)
N1—Cd1—O1	90.80 (6)	S1—Cd1—O4	109.03 (3)
S2—Cd1—O1	104.03 (4)	O1—Cd1—O4	176.53 (5)

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