A novel one-dimensional thio­cyanate-bridged cobalt(III) com­plex: synthesis, crystal structure characterization and Hirshfeld surface analysis

A new one-dimensional thio­cyanate-bridged cobalt(III) Schiff base com­plex, namely, catena-poly[[[4-bromo-2-((Z)-{[2-(thio­phen-2-yl)eth­yl]imino}­meth­yl)phe­nolato-κ²N,O]cobalt(III)]-μ-thio­cyanato-κ²N:S], [Co(SCN)(C₁₃H₁₁BrNOS)₂]_n or [Co(μ_1,3-SCN)L₂]_n (1), where HL is 4-bromo-2-((Z)-{[2-(thio­phene-2-yl)eth­yl]imino}­meth­yl)phenol, a bidentate Schiff base prepared from the condensation reaction of 5-bromo­salicyl­aldehyde and 2-(thio­phen-2-yl)ethyl­amine, has been synthesized by stirring Co(ClO₄)₂·6H₂O, the Schiff base HL and ammonium thio­cyanate (in a 1:2:1 molar ratio) in ethanol medium. The com­plex was characterized by FT–IR, electronic spectra and single-crystal X-ray diffraction (SC-XRD) studies. The SC-XRD data suggest that the com­pound crystallizes in the ortho­rhom­bic space group Pca2₁. The Co^III ion in 1 adopts a distorted octa­hedral geometry, the metal sites being six-coordinated by one thio­cyanate N atom and one thio­cyanate S atom in apical positions, and by two imine N atoms and two phenolate O atoms from two anionic L⁻ ligands which form the basal plane. The thio­cyanate ligand acts as a μ-1,3 bridge, joining neighbouring Co^III atoms and forming a uniform zigzag one-dimensional polymeric chain. The crystallographic data were also used in the Hirshfeld surface (HS) analysis, which aimed to investigate the nature and qu­anti­tative significance of any noncovalent inter­molecular inter­actions inside the crystal lattice. The crystal void parameters have also been com­puted and show the molecules to be tightly packed.

Computing details

catena-Poly[[[4-bromo-2-((Z)-{[2-(thiophen-2-yl)ethyl]imino}methyl)phenolato-κ²N,O]cobalt(III)]-µ-thiocyanato-κ²N:S]

Crystal data

[Co(SCN)(C13H11BrNOS)2]	Dx = 1.656 Mg m^−3
Mr = 735.40	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pca21	Cell parameters from 511 reflections
a = 16.5337 (9) Å	θ = 4.0–18.4°
b = 13.2578 (7) Å	µ = 3.53 mm^−1
c = 13.4575 (7) Å	T = 294 K
V = 2949.9 (3) Å^3	Plate, black
Z = 4	0.25 × 0.21 × 0.07 mm
F(000) = 1464

Data collection

Bruker DUO VENTURE diffractometer	4887 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.039
Absorption correction: multi-scan (SADABS; Bruker, 2016)	θmax = 25.2°, θmin = 2.0°
Tmin = 0.511, Tmax = 0.745	h = −19→19
38170 measured reflections	k = −15→15
5236 independent reflections	l = −16→16

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.033	w = 1/[σ^2(Fo^2) + (0.0645P)^2 + 0.3519P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.096	(Δ/σ)max < 0.001
S = 1.06	Δρmax = 0.37 e Å^−3
5236 reflections	Δρmin = −0.65 e Å^−3
357 parameters	Absolute structure: Refined as an inversion twin
35 restraints	Absolute structure parameter: 0.019 (12)

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refined as a 2-component inversion twin.

Single-crystal X-ray intensity data of 1 were collected on a Bruker DUO VENTURE diffractometer equipped with graphite-monochromated Mo Kα radiation (λ = 0.71073 Å) at 294 (2) K. Data collection and reduction were carried out using APEX3 and SAINT packages (Bruker, 2016). Multi-scan absorption correction using SADABS (Bruker, 2016) was applied to the intensity data. The structure was solved by direct methods using SHELXT (Sheldrick, 2015a) and refined with full-matrix least-squares on F² on all unique reflections using SHELXL2019 (Sheldrick, 2015b).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Br1	0.55187 (4)	0.07467 (5)	0.66869 (6)	0.0667 (2)
Br2	0.01241 (5)	0.86507 (5)	0.35974 (7)	0.0764 (2)
Co1	0.23708 (4)	0.46306 (5)	0.61983 (6)	0.04410 (19)
S1A	0.1346 (4)	0.0811 (4)	0.4033 (5)	0.0818 (17)	0.508 (10)
C10A	0.1724 (4)	0.1989 (4)	0.4120 (4)	0.0545 (14)	0.508 (10)
C11A	0.2508 (13)	0.203 (2)	0.374 (2)	0.0642 (14)	0.508 (10)
H11A	0.282721	0.260140	0.370529	0.077*	0.508 (10)
C12A	0.275 (2)	0.102 (3)	0.342 (4)	0.085 (5)	0.508 (10)
H12A	0.325667	0.088191	0.314214	0.102*	0.508 (10)
C13A	0.218 (2)	0.032 (2)	0.355 (3)	0.083 (7)	0.508 (10)
H13A	0.224001	−0.036209	0.338754	0.099*	0.508 (10)
S1B	0.2707 (3)	0.2109 (5)	0.3738 (5)	0.0642 (14)	0.492 (10)
C10B	0.1724 (4)	0.1989 (4)	0.4120 (4)	0.0545 (14)	0.492 (10)
C11B	0.1449 (17)	0.1025 (16)	0.384 (2)	0.0818 (17)	0.492 (10)
H11B	0.093368	0.077546	0.396529	0.098*	0.492 (10)
C12B	0.208 (2)	0.047 (2)	0.333 (3)	0.083 (7)	0.492 (10)
H12B	0.200919	−0.017372	0.307899	0.099*	0.492 (10)
C13B	0.278 (2)	0.098 (3)	0.324 (4)	0.085 (5)	0.492 (10)
H13B	0.324532	0.072173	0.293535	0.102*	0.492 (10)
S2	0.4193 (2)	0.85630 (18)	0.5991 (2)	0.1086 (9)
S3	0.36270 (8)	0.48549 (13)	0.28652 (10)	0.0490 (3)
O1	0.3295 (2)	0.4323 (3)	0.6924 (3)	0.0458 (8)
O2	0.1368 (2)	0.4934 (3)	0.5636 (3)	0.0450 (8)
N1	0.2125 (2)	0.3127 (3)	0.6065 (3)	0.0401 (9)
N2	0.2599 (2)	0.6140 (3)	0.6404 (3)	0.0380 (9)
N3	0.2977 (3)	0.4627 (4)	0.4756 (4)	0.0577 (13)
C1	0.3770 (3)	0.3521 (4)	0.6830 (4)	0.0380 (10)
C2	0.4580 (3)	0.3609 (4)	0.7138 (4)	0.0440 (11)
H2	0.477137	0.422354	0.737428	0.053*
C3	0.5093 (3)	0.2787 (4)	0.7091 (4)	0.0457 (12)
H3	0.562946	0.284761	0.729091	0.055*
C4	0.4804 (3)	0.1874 (4)	0.6744 (4)	0.0470 (11)
C5	0.4019 (3)	0.1767 (4)	0.6439 (4)	0.0467 (12)
H5	0.383339	0.114693	0.621040	0.056*
C6	0.3503 (3)	0.2592 (4)	0.6472 (3)	0.0405 (11)
C7	0.2660 (3)	0.2434 (4)	0.6187 (4)	0.0422 (10)
H7	0.249574	0.177126	0.608361	0.051*
C8	0.1317 (3)	0.2788 (5)	0.5752 (4)	0.0488 (13)
H8A	0.090957	0.323264	0.602955	0.059*
H8B	0.121859	0.211250	0.600127	0.059*
C9	0.1255 (3)	0.2791 (5)	0.4602 (4)	0.0538 (14)
H9A	0.069143	0.271940	0.441488	0.065*
H9B	0.144141	0.343855	0.435571	0.065*
C14	0.1135 (3)	0.5774 (4)	0.5181 (4)	0.0381 (10)
C15	0.0423 (3)	0.5726 (4)	0.4600 (4)	0.0500 (13)
H15	0.015054	0.511740	0.452554	0.060*
C16	0.0136 (3)	0.6582 (5)	0.4147 (5)	0.0529 (13)
H16	−0.033422	0.655192	0.376839	0.063*
C17	0.0543 (3)	0.7492 (5)	0.4249 (4)	0.0493 (13)
C18	0.1228 (3)	0.7555 (4)	0.4797 (4)	0.0454 (11)
H18	0.149634	0.816870	0.485418	0.054*
C19	0.1536 (3)	0.6696 (4)	0.5282 (4)	0.0400 (10)
C20	0.2208 (3)	0.6831 (4)	0.5948 (4)	0.0394 (11)
H20	0.237569	0.749152	0.605786	0.047*
C21	0.3267 (3)	0.6465 (4)	0.7052 (4)	0.0465 (12)
H21A	0.332972	0.598757	0.759303	0.056*
H21B	0.314115	0.711868	0.733624	0.056*
C22	0.4056 (3)	0.6533 (5)	0.6469 (5)	0.0545 (14)
H22A	0.449655	0.666832	0.692650	0.065*
H22B	0.416165	0.588816	0.615403	0.065*
C23	0.4041 (3)	0.7335 (4)	0.5693 (5)	0.0563 (14)
C24	0.3834 (3)	0.7201 (4)	0.4648 (4)	0.0492 (13)
H24	0.373618	0.659691	0.431828	0.059*
C25	0.3814 (6)	0.8211 (7)	0.4231 (6)	0.093 (3)
H25	0.368619	0.832619	0.356811	0.112*
C26	0.3988 (8)	0.8954 (6)	0.4843 (8)	0.110 (4)
H26	0.399461	0.962840	0.465323	0.131*
C27	0.3222 (3)	0.4714 (4)	0.3964 (4)	0.0403 (11)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Br1	0.0652 (4)	0.0524 (3)	0.0825 (4)	0.0116 (3)	−0.0085 (3)	−0.0013 (3)
Br2	0.0716 (5)	0.0571 (4)	0.1004 (5)	0.0047 (3)	−0.0297 (4)	0.0145 (4)
Co1	0.0413 (4)	0.0484 (4)	0.0426 (3)	−0.0082 (3)	−0.0047 (3)	0.0006 (3)
S1A	0.091 (3)	0.048 (3)	0.107 (4)	−0.0199 (19)	0.000 (2)	−0.006 (2)
C10A	0.057 (3)	0.057 (3)	0.049 (3)	−0.011 (3)	−0.018 (3)	0.000 (3)
C11A	0.064 (3)	0.068 (2)	0.0604 (16)	−0.013 (2)	−0.001 (2)	−0.0059 (15)
C12A	0.071 (5)	0.114 (7)	0.070 (15)	0.018 (5)	0.001 (6)	−0.007 (6)
C13A	0.114 (10)	0.049 (8)	0.084 (16)	0.010 (7)	−0.029 (11)	0.002 (10)
S1B	0.064 (3)	0.068 (2)	0.0604 (16)	−0.013 (2)	−0.001 (2)	−0.0059 (15)
C10B	0.057 (3)	0.057 (3)	0.049 (3)	−0.011 (3)	−0.018 (3)	0.000 (3)
C11B	0.091 (3)	0.048 (3)	0.107 (4)	−0.0199 (19)	0.000 (2)	−0.006 (2)
C12B	0.114 (10)	0.049 (8)	0.084 (16)	0.010 (7)	−0.029 (11)	0.002 (10)
C13B	0.071 (5)	0.114 (7)	0.070 (15)	0.018 (5)	0.001 (6)	−0.007 (6)
S2	0.153 (2)	0.0650 (12)	0.1078 (18)	−0.0386 (14)	−0.0157 (17)	−0.0019 (11)
S3	0.0380 (6)	0.0734 (9)	0.0356 (6)	−0.0066 (6)	−0.0027 (5)	0.0105 (6)
O1	0.0396 (18)	0.0472 (18)	0.051 (2)	−0.0016 (15)	−0.0096 (15)	−0.0080 (16)
O2	0.0389 (18)	0.049 (2)	0.0470 (18)	−0.0137 (15)	−0.0115 (16)	0.0065 (17)
N1	0.0379 (19)	0.049 (2)	0.034 (2)	−0.0136 (18)	−0.0052 (18)	0.0021 (17)
N2	0.0336 (19)	0.046 (2)	0.034 (2)	−0.0091 (17)	0.0010 (16)	−0.0037 (17)
N3	0.069 (3)	0.065 (3)	0.039 (3)	−0.017 (3)	0.017 (2)	−0.001 (2)
C1	0.035 (2)	0.047 (2)	0.032 (2)	−0.0050 (19)	−0.0024 (19)	0.002 (2)
C2	0.043 (3)	0.044 (3)	0.045 (3)	−0.008 (2)	−0.004 (2)	0.001 (2)
C3	0.035 (2)	0.059 (3)	0.044 (3)	−0.002 (2)	−0.005 (2)	0.004 (2)
C4	0.044 (3)	0.051 (3)	0.046 (3)	0.003 (2)	−0.002 (3)	0.003 (2)
C5	0.051 (3)	0.043 (3)	0.046 (3)	−0.006 (2)	−0.003 (2)	−0.001 (2)
C6	0.037 (2)	0.046 (3)	0.038 (3)	−0.005 (2)	−0.0006 (19)	0.002 (2)
C7	0.043 (3)	0.046 (3)	0.037 (2)	−0.012 (2)	−0.005 (2)	−0.002 (2)
C8	0.035 (2)	0.057 (3)	0.054 (3)	−0.018 (2)	−0.005 (2)	−0.001 (3)
C9	0.046 (3)	0.056 (3)	0.059 (3)	−0.005 (2)	−0.022 (3)	−0.004 (3)
C14	0.035 (2)	0.043 (3)	0.036 (2)	−0.0039 (19)	0.000 (2)	−0.004 (2)
C15	0.041 (3)	0.056 (3)	0.053 (3)	−0.010 (2)	−0.011 (2)	0.003 (3)
C16	0.042 (3)	0.061 (3)	0.055 (3)	−0.003 (2)	−0.014 (3)	0.006 (3)
C17	0.047 (3)	0.050 (3)	0.051 (3)	0.000 (2)	−0.005 (2)	0.005 (2)
C18	0.045 (3)	0.040 (2)	0.051 (3)	−0.003 (2)	−0.002 (2)	−0.001 (2)
C19	0.034 (2)	0.050 (3)	0.036 (2)	−0.006 (2)	0.001 (2)	−0.001 (2)
C20	0.037 (2)	0.042 (3)	0.040 (3)	−0.009 (2)	0.001 (2)	−0.003 (2)
C21	0.046 (3)	0.050 (3)	0.043 (3)	−0.016 (2)	−0.015 (2)	0.000 (2)
C22	0.038 (3)	0.056 (3)	0.070 (4)	−0.010 (2)	−0.014 (3)	0.002 (3)
C23	0.044 (3)	0.047 (3)	0.078 (4)	−0.011 (2)	0.004 (3)	0.001 (3)
C24	0.057 (3)	0.039 (3)	0.052 (3)	−0.009 (2)	0.012 (3)	0.007 (2)
C25	0.129 (8)	0.088 (6)	0.064 (5)	0.005 (5)	0.017 (5)	0.017 (4)
C26	0.181 (11)	0.045 (4)	0.103 (7)	−0.019 (5)	0.022 (7)	0.008 (5)
C27	0.031 (2)	0.042 (3)	0.048 (3)	−0.0046 (19)	−0.003 (2)	0.001 (2)

Geometric parameters (Å, º)

Co1—O1	1.858 (4)	C2—C3	1.383 (8)
Co1—O2	1.866 (4)	C2—H2	0.9300
Co1—N1	2.043 (4)	C3—C4	1.382 (8)
Co1—N2	2.055 (4)	C3—H3	0.9300
Co1—N3	2.184 (5)	C4—C5	1.369 (8)
Co1—S3^i	2.800 (2)	C5—C6	1.389 (8)
Br1—C4	1.907 (5)	C5—H5	0.9300
Br2—C17	1.900 (6)	C6—C7	1.460 (7)
S1A—C13A	1.66 (2)	C7—H7	0.9300
S1A—C10A	1.687 (7)	C8—C9	1.552 (9)
C10A—C11A	1.39 (2)	C8—H8A	0.9700
C10A—C9	1.467 (9)	C8—H8B	0.9700
C11A—C12A	1.46 (2)	C9—H9A	0.9700
C11A—H11A	0.9300	C9—H9B	0.9700
C12A—C13A	1.343 (19)	C14—C19	1.396 (7)
C12A—H12A	0.9300	C14—C15	1.415 (7)
C13A—H13A	0.9300	C15—C16	1.373 (8)
S1B—C13B	1.65 (2)	C15—H15	0.9300
S1B—C10B	1.711 (7)	C16—C17	1.388 (9)
C10B—C11B	1.41 (2)	C16—H16	0.9300
C10B—C9	1.467 (9)	C17—C18	1.355 (8)
C11B—C12B	1.45 (3)	C18—C19	1.407 (8)
C11B—H11B	0.9300	C18—H18	0.9300
C12B—C13B	1.339 (19)	C19—C20	1.439 (7)
C12B—H12B	0.9300	C20—H20	0.9300
C13B—H13B	0.9300	C21—C22	1.525 (8)
S2—C26	1.665 (11)	C21—H21A	0.9700
S2—C23	1.696 (6)	C21—H21B	0.9700
S3—C27	1.633 (5)	C22—C23	1.490 (9)
O1—C1	1.328 (6)	C22—H22A	0.9700
O2—C14	1.328 (6)	C22—H22B	0.9700
N1—C7	1.286 (7)	C23—C24	1.458 (9)
N1—C8	1.471 (6)	C24—C25	1.452 (10)
N2—C20	1.279 (7)	C24—H24	0.9300
N2—C21	1.472 (6)	C25—C26	1.315 (13)
N3—C27	1.147 (7)	C25—H25	0.9300
C1—C6	1.394 (7)	C26—H26	0.9300
C1—C2	1.407 (7)
O1—Co1—N1	89.74 (16)	C6—C5—H5	120.3
O1—Co1—N2	89.54 (16)	C5—C6—C1	120.8 (4)
O2—Co1—N2	90.44 (16)	C5—C6—C7	117.7 (5)
O2—Co1—N1	89.90 (16)	C1—C6—C7	121.4 (5)
O1—Co1—O2	172.12 (17)	N1—C7—C6	126.0 (5)
N3—Co1—S3^i	169.20 (14)	N1—C7—H7	117.0
N1—Co1—N2	177.19 (16)	C6—C7—H7	117.0
N1—Co1—S3^i	93.23 (11)	N1—C8—C9	110.1 (4)
O1—Co1—N3	95.1 (2)	N1—C8—H8A	109.6
O1—Co1—S3^i	94.97 (12)	C9—C8—H8A	109.6
O2—Co1—N3	92.7 (2)	N1—C8—H8B	109.6
N2—Co1—S3^i	84.08 (11)	C9—C8—H8B	109.6
N1—Co1—N3	90.63 (18)	H8A—C8—H8B	108.1
O2—Co1—S3^i	77.21 (12)	C10B—C9—C8	113.8 (5)
C27—N3—Co1	171.2 (5)	C10A—C9—C8	113.8 (5)
N3—C27—S3	176.4 (5)	C10A—C9—H9A	108.8
N2—Co1—N3	92.14 (18)	C8—C9—H9A	108.8
C13A—S1A—C10A	95.0 (12)	C10A—C9—H9B	108.8
C11A—C10A—C9	128.9 (12)	C8—C9—H9B	108.8
C11A—C10A—S1A	110.6 (12)	H9A—C9—H9B	107.7
C9—C10A—S1A	120.4 (5)	O2—C14—C19	123.5 (5)
C10A—C11A—C12A	109.7 (19)	O2—C14—C15	117.3 (4)
C10A—C11A—H11A	125.2	C19—C14—C15	119.2 (5)
C12A—C11A—H11A	125.2	C16—C15—C14	119.8 (5)
C13A—C12A—C11A	114 (2)	C16—C15—H15	120.1
C13A—C12A—H12A	123.2	C14—C15—H15	120.1
C11A—C12A—H12A	123.2	C15—C16—C17	120.4 (5)
C12A—C13A—S1A	111 (2)	C15—C16—H16	119.8
C12A—C13A—H13A	124.4	C17—C16—H16	119.8
S1A—C13A—H13A	124.4	C18—C17—C16	120.9 (5)
C13B—S1B—C10B	96.3 (12)	C18—C17—Br2	120.4 (4)
C11B—C10B—C9	127.3 (12)	C16—C17—Br2	118.7 (4)
C11B—C10B—S1B	108.1 (12)	C17—C18—C19	120.3 (5)
C9—C10B—S1B	124.6 (5)	C17—C18—H18	119.8
C10B—C11B—C12B	110.5 (19)	C19—C18—H18	119.8
C10B—C11B—H11B	124.7	C14—C19—C18	119.4 (5)
C12B—C11B—H11B	124.7	C14—C19—C20	122.4 (5)
C13B—C12B—C11B	115 (3)	C18—C19—C20	117.8 (5)
C13B—C12B—H12B	122.7	N2—C20—C19	126.9 (5)
C11B—C12B—H12B	122.7	N2—C20—H20	116.6
C12B—C13B—S1B	110 (2)	C19—C20—H20	116.6
C12B—C13B—H13B	124.8	N2—C21—C22	110.8 (4)
S1B—C13B—H13B	124.8	N2—C21—H21A	109.5
C26—S2—C23	92.8 (4)	C22—C21—H21A	109.5
C1—O1—Co1	127.7 (3)	N2—C21—H21B	109.5
C14—O2—Co1	128.7 (3)	C22—C21—H21B	109.5
C7—N1—C8	116.3 (5)	H21A—C21—H21B	108.1
C7—N1—Co1	123.3 (3)	C23—C22—C21	112.8 (5)
C8—N1—Co1	120.2 (4)	C23—C22—H22A	109.0
C20—N2—C21	117.0 (4)	C21—C22—H22A	109.0
C20—N2—Co1	122.7 (3)	C23—C22—H22B	109.0
C21—N2—Co1	120.2 (3)	C21—C22—H22B	109.0
O1—C1—C6	123.6 (4)	H22A—C22—H22B	107.8
O1—C1—C2	118.0 (4)	C24—C23—C22	126.4 (5)
C6—C1—C2	118.5 (5)	C24—C23—S2	112.3 (5)
C3—C2—C1	120.4 (5)	C22—C23—S2	121.1 (5)
C3—C2—H2	119.8	C25—C24—C23	105.4 (6)
C1—C2—H2	119.8	C25—C24—H24	127.3
C4—C3—C2	119.6 (5)	C23—C24—H24	127.3
C4—C3—H3	120.2	C26—C25—C24	116.4 (8)
C2—C3—H3	120.2	C26—C25—H25	121.8
C5—C4—C3	121.3 (5)	C24—C25—H25	121.8
C5—C4—Br1	119.6 (4)	C25—C26—S2	113.1 (7)
C3—C4—Br1	119.1 (4)	C25—C26—H26	123.5
C4—C5—C6	119.5 (5)	S2—C26—H26	123.5
C4—C5—H5	120.3

Symmetry code: (i) −x+1/2, y, z+1/2.

Selected geometric parameters (Å, ?) for compound 1

Bond	(Å)		Bond angle	(?)	Bond angle	(?)
Co1-O1	1.858 (4)		O1- Co1-N1	89.74 (16)	O1- Co1-N2	89.54 (16)
Co1-O2	1.866 (4)		O2- Co1-N2	90.44 (16)	O2-Co1-N1	89.90 (16)
Co1-N1	2.043 (4)		O1- Co1-O2	172.12 (17)	N3-Co1-S3^i	169.20 (14)
Co1-N2	2.055 (4)		N1- Co1-N2	177.19 (16)	N1-Co1-S3^i	93.23 (11)
Co1-N3	2.184 (5)		O1- Co1-N3	95.1 (2)	O1-Co1-S3^i	94.97 (12)
Co1- S3^i	2.800 (2)		N3- Co1-O2	92.7 (2)	N2-Co1-S3^i	84.08 (11)
			N1- Co1-N3	90.63 (18)	O2-Co1-S3^i	77.21 (12)
			C27- N3-Co1	171.2 (5)	N3 -C27- S3	176.4 (5)

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