Iron(II)–alkoxide and –aryl­oxide com­plexes of a tris­(thio­ether)borate ligand: synthesis, mol­ecular structures, and implications on the origin of instability of their iron(II)–catecholate counterpart

The phenyl­tris­[(tert-butyl­thio)meth­yl]borate ligand, [PhTt^tBu], has been studied ex­tensively as a platform for coordination, organometallic, and bio­inor­ganic chemistry, especially with 3d metals. While [PhTt^tBu]Co(3,5-DBCatH) (3,5-DBCatH is 3,5-di-tert-butyl­catecholate), a Co^II–monoanionic catecholate com­plex, was successfully isolated to model the active site of cobalt(II)-substituted homoprotocatechuate 2,3-di­oxy­genase (Co-HPCD) [Wang et al. (2019). Inorg. Chim. Acta, 488, 49–55], its iron(II) counterpart, [PhTt^tBu]Fe(3,5-DBCatH), was not accessible via similar synthetic routes. Switching the nucleophile from catecholate to alkoxide or aryl­oxide, however, led to the suc­cessful isolation of three highly air-sensitive Fe^II–alkoxide and –aryl­oxide com­plexes, namely, (tri­phenyl­methoxo){tris­[(tert-butyl­sulfan­yl)meth­yl]phenyl­borato-κ³S,S′,S′′}iron(II), [Fe(C₂₁H₃₈BS₃)(C₁₉H₁₅O)], (2), (2,6-di­methyl­phe­nol­ato){tris­[(tert-butyl­sulfan­yl)meth­yl]phenyl­borato-κ³S,S′,S′′}iron(II), [Fe(C₂₁H₃₈BS₃)(C₈H₉O)], (3), and bis­{μ-tris­[(tert-butyl­sulfan­yl)meth­yl]phenyl­borato-κ³S,S′:S′′}bis­[(phenolato-κO)iron(II)] toluene disolvate, [Fe₂(C₂₁H₃₈BS₃)₂(C₆H₅O)₂]·2C₇H₈, (4). In the solid state, com­pounds (2) and (3) are monomeric, with [PhTt^tBu] acting as a tridentate ligand. In contrast, com­pound (4) crys­tallizes as a dimeric com­plex, wherein each [PhTt^tBu] ligand binds to an iron centre with two thio­ethers and binds to the other iron centre with the third thio­ether. The mol­ecular structures of (2)–(4) demonstrate a diversity in the binding modes of [PhTt^tBu] and highlight its potential use for assembling multinuclear com­plexes. In addition, the successful isolation of (2)–(4), as well as the structural information of a [PhTt^tBu] modification product, namely, bis­{μ-tris­[(tert-butyl­sulfan­yl)meth­yl](2-oxidophenolato)borato-κO,O′,S,S′:O′}di­cobalt(II), [Co₂(C₂₁H₃₇BO₂S₃)₂], (5), obtained from the reaction of [PhTt^tBu]CoCl with potassium monoanionic catecholate, shed light on the origin of the instability of [PhTt^tBu]Fe(3,5-DBCatH).

Computing details

Data collection: SMART (Bruker, 2002) for (2), (3), (4); APEX2 (Bruker, 2007) for (5). Cell refinement: SAINT (Bruker, 2002) for (2), (3), (4); SAINT (Bruker, 2007) for (5). Data reduction: SAINT (Bruker, 2002) for (2), (3), (4); SAINT (Bruker, 2007) for (5). Program(s) used to solve structure: SHELXS1997 (Sheldrick, 2008) for (2), (3), (4); SHELXT (Sheldrick, 2015a) for (5). Program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b) for (2), (4), (5); SHELXXL2018 (Sheldrick, 2015b) for (3). For all structures, molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

(Triphenylmethoxo){tris[(tert-butylsulfanyl)methyl]phenylborato-κ³S,S',S''}iron(II) (2)

Crystal data

[Fe(C21H38BS3)(C19H15O)]	Z = 2
Mr = 712.66	F(000) = 760
Triclinic, P1	Dx = 1.212 Mg m^−3
a = 10.6835 (15) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8042 (18) Å	Cell parameters from 989 reflections
c = 15.795 (2) Å	θ = 1.7–25.2°
α = 77.614 (3)°	µ = 0.58 mm^−1
β = 75.849 (3)°	T = 200 K
γ = 70.332 (3)°	Block, colourless
V = 1952.1 (5) Å^3	0.34 × 0.28 × 0.20 mm

Data collection

Bruker APEX diffractometer	9591 independent reflections
Radiation source: fine focus sealed tube	6143 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.058
Detector resolution: 8.33 pixels mm^-1	θmax = 28.3°, θmin = 1.7°
ω scans	h = −14→14
Absorption correction: multi-scan SADABS (Bruker, 2002)	k = −17→17
Tmin = 0.830, Tmax = 0.893	l = −21→21
19244 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.055	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.130	H-atom parameters constrained
S = 0.98	w = 1/[σ^2(Fo^2) + (0.0461P)^2] where P = (Fo^2 + 2Fc^2)/3
9591 reflections	(Δ/σ)max < 0.001
424 parameters	Δρmax = 0.53 e Å^−3
0 restraints	Δρmin = −0.39 e Å^−3

Special details

Experimental. Data collection is performed with four batch runs at φ = 0.00 \ (600 frames), at φ = 90.00 \ (600 frames), at φ = 180 \ (600 frames) and at φ = 270 \ (600 frames). Frame width = 0.30 \& in ω. Data is merged, corrected for decay, and treated with multi-scan absorption corrections.

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. 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 > 2sigma(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 (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.19751 (4)	0.24770 (3)	0.28435 (2)	0.02585 (12)
B1	0.2720 (3)	0.3028 (3)	0.4682 (2)	0.0270 (7)
O1	0.10047 (19)	0.24057 (16)	0.20615 (12)	0.0292 (4)
S1	0.09664 (7)	0.18654 (6)	0.43517 (4)	0.02835 (17)
S2	0.15430 (7)	0.43591 (6)	0.31471 (4)	0.02661 (17)
S3	0.42450 (7)	0.18261 (6)	0.31420 (4)	0.02664 (17)
C1	0.2472 (3)	0.3238 (3)	0.6387 (2)	0.0407 (8)
H1	0.165936	0.303617	0.651972	0.049*
C2	0.2903 (4)	0.3465 (3)	0.7071 (2)	0.0486 (9)
H2	0.239346	0.340754	0.765350	0.058*
C3	0.4064 (4)	0.3771 (3)	0.6906 (2)	0.0456 (9)
H3	0.436533	0.392465	0.737172	0.055*
C4	0.4789 (3)	0.3854 (3)	0.6048 (2)	0.0413 (8)
H4	0.558713	0.407530	0.591939	0.050*
C5	0.4347 (3)	0.3613 (2)	0.53846 (19)	0.0335 (7)
H5	0.486668	0.366671	0.480455	0.040*
C6	0.3171 (3)	0.3292 (2)	0.55163 (18)	0.0281 (6)
C7	0.1273 (3)	0.2722 (3)	0.50169 (18)	0.0335 (7)
H7A	0.052309	0.343271	0.503004	0.040*
H7B	0.124606	0.232573	0.562951	0.040*
C8	0.2560 (3)	0.4199 (2)	0.39606 (18)	0.0318 (7)
H8A	0.347464	0.422587	0.364662	0.038*
H8B	0.215329	0.484687	0.429070	0.038*
C9	0.3981 (3)	0.1968 (2)	0.43061 (17)	0.0309 (7)
H9A	0.384034	0.126676	0.466359	0.037*
H9B	0.482678	0.202750	0.441510	0.037*
C10	−0.0909 (3)	0.2228 (3)	0.44938 (19)	0.0322 (7)
C11	−0.1472 (3)	0.2017 (3)	0.5481 (2)	0.0464 (9)
H11A	−0.128992	0.252795	0.578412	0.070*
H11B	−0.103602	0.124052	0.571788	0.070*
H11C	−0.245055	0.214903	0.557283	0.070*
C12	−0.1514 (3)	0.3436 (3)	0.4098 (2)	0.0423 (8)
H12A	−0.114655	0.353604	0.346336	0.063*
H12B	−0.128536	0.393806	0.438301	0.063*
H12C	−0.249986	0.361221	0.419084	0.063*
C13	−0.1147 (3)	0.1421 (3)	0.4017 (2)	0.0393 (8)
H13A	−0.212203	0.156671	0.406809	0.059*
H13B	−0.074802	0.064879	0.428195	0.059*
H13C	−0.072535	0.152613	0.339245	0.059*
C14	0.2087 (3)	0.5349 (2)	0.22052 (18)	0.0292 (6)
C15	0.1792 (4)	0.6465 (2)	0.2529 (2)	0.0432 (8)
H15A	0.235985	0.636560	0.295994	0.065*
H15B	0.083650	0.672131	0.280667	0.065*
H15C	0.199166	0.702270	0.202740	0.065*
C16	0.1198 (3)	0.5484 (3)	0.15408 (19)	0.0386 (8)
H16A	0.140559	0.602373	0.102682	0.058*
H16B	0.024345	0.575637	0.181683	0.058*
H16C	0.137487	0.475828	0.135246	0.058*
C17	0.3583 (3)	0.4902 (3)	0.1811 (2)	0.0413 (8)
H17A	0.376216	0.417071	0.163168	0.062*
H17B	0.412612	0.482015	0.225324	0.062*
H17C	0.382354	0.542697	0.129581	0.062*
C18	0.5197 (3)	0.0323 (2)	0.30736 (18)	0.0277 (6)
C19	0.4387 (3)	−0.0435 (2)	0.36444 (19)	0.0359 (7)
H19A	0.488941	−0.121753	0.357529	0.054*
H19B	0.351316	−0.023634	0.346194	0.054*
H19C	0.423752	−0.033913	0.426414	0.054*
C20	0.6548 (3)	0.0082 (3)	0.3351 (2)	0.0394 (8)
H20A	0.638739	0.022415	0.395930	0.059*
H20B	0.705026	0.057082	0.295839	0.059*
H20C	0.707515	−0.070322	0.331209	0.059*
C21	0.5441 (3)	0.0194 (3)	0.21037 (18)	0.0359 (7)
H21A	0.596201	−0.058229	0.202403	0.054*
H21B	0.594750	0.069874	0.174485	0.054*
H21C	0.456997	0.038239	0.191909	0.054*
C22	0.1228 (3)	0.2040 (2)	0.12385 (17)	0.0249 (6)
C23	0.1989 (3)	0.0073 (2)	0.20533 (18)	0.0298 (7)
H23	0.135686	0.033741	0.255704	0.036*
C24	0.2761 (3)	−0.1043 (3)	0.2107 (2)	0.0371 (7)
H24	0.265581	−0.153506	0.264501	0.044*
C25	0.3681 (3)	−0.1443 (2)	0.1383 (2)	0.0351 (7)
H25	0.421842	−0.220589	0.142312	0.042*
C26	0.3818 (3)	−0.0730 (2)	0.06024 (19)	0.0322 (7)
H26	0.444722	−0.100335	0.010051	0.039*
C27	0.3039 (3)	0.0385 (2)	0.05472 (18)	0.0281 (6)
H27	0.313195	0.086610	0.000197	0.034*
C28	0.2122 (3)	0.0816 (2)	0.12741 (17)	0.0250 (6)
C29	0.3209 (3)	0.2810 (2)	0.05584 (18)	0.0291 (6)
H29	0.368878	0.227908	0.097811	0.035*
C30	0.3813 (3)	0.3551 (2)	−0.00160 (19)	0.0337 (7)
H30	0.469929	0.352911	0.001260	0.040*
C31	0.3134 (3)	0.4325 (3)	−0.06335 (19)	0.0355 (7)
H31	0.355039	0.483633	−0.103067	0.043*
C32	0.1857 (3)	0.4350 (2)	−0.06678 (19)	0.0343 (7)
H32	0.138892	0.488005	−0.109345	0.041*
C33	0.1233 (3)	0.3609 (2)	−0.00876 (18)	0.0300 (7)
H33	0.034394	0.364146	−0.011827	0.036*
C34	0.1902 (3)	0.2823 (2)	0.05359 (17)	0.0238 (6)
C35	−0.0181 (3)	0.1609 (3)	0.0345 (2)	0.0433 (8)
H35	0.064091	0.124473	−0.001183	0.052*
C36	−0.1396 (4)	0.1652 (3)	0.0158 (3)	0.0542 (10)
H36	−0.140658	0.132988	−0.032829	0.065*
C37	−0.2582 (4)	0.2162 (3)	0.0676 (3)	0.0582 (11)
H37	−0.342015	0.218968	0.055211	0.070*
C38	−0.2570 (3)	0.2636 (3)	0.1380 (3)	0.0527 (10)
H38	−0.339743	0.298393	0.174157	0.063*
C39	−0.1334 (3)	0.2605 (3)	0.1561 (2)	0.0390 (8)
H39	−0.132511	0.294135	0.203939	0.047*
C40	−0.0131 (3)	0.2086 (2)	0.10442 (19)	0.0299 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0259 (2)	0.0278 (2)	0.0252 (2)	−0.00956 (18)	−0.00482 (17)	−0.00413 (18)
B1	0.0271 (18)	0.0312 (18)	0.0246 (16)	−0.0107 (15)	−0.0056 (14)	−0.0039 (14)
O1	0.0276 (11)	0.0359 (12)	0.0259 (10)	−0.0105 (9)	−0.0033 (8)	−0.0091 (9)
S1	0.0275 (4)	0.0313 (4)	0.0267 (4)	−0.0116 (3)	−0.0022 (3)	−0.0041 (3)
S2	0.0285 (4)	0.0253 (4)	0.0272 (4)	−0.0098 (3)	−0.0063 (3)	−0.0024 (3)
S3	0.0258 (4)	0.0258 (4)	0.0273 (4)	−0.0065 (3)	−0.0055 (3)	−0.0032 (3)
C1	0.0390 (19)	0.048 (2)	0.0364 (18)	−0.0121 (16)	−0.0050 (15)	−0.0135 (16)
C2	0.052 (2)	0.067 (2)	0.0298 (17)	−0.017 (2)	−0.0056 (16)	−0.0163 (17)
C3	0.053 (2)	0.050 (2)	0.0409 (19)	−0.0094 (18)	−0.0216 (17)	−0.0160 (17)
C4	0.043 (2)	0.0374 (19)	0.051 (2)	−0.0147 (16)	−0.0186 (16)	−0.0066 (16)
C5	0.0381 (18)	0.0353 (17)	0.0297 (16)	−0.0129 (15)	−0.0081 (13)	−0.0049 (14)
C6	0.0321 (16)	0.0237 (15)	0.0269 (15)	−0.0046 (13)	−0.0087 (13)	−0.0025 (12)
C7	0.0405 (18)	0.0393 (18)	0.0257 (15)	−0.0157 (15)	−0.0067 (13)	−0.0081 (13)
C8	0.0378 (18)	0.0329 (17)	0.0295 (15)	−0.0127 (14)	−0.0109 (13)	−0.0059 (13)
C9	0.0355 (17)	0.0320 (17)	0.0269 (15)	−0.0069 (14)	−0.0128 (13)	−0.0051 (13)
C10	0.0259 (16)	0.0367 (17)	0.0341 (16)	−0.0139 (14)	0.0021 (13)	−0.0070 (14)
C11	0.0367 (19)	0.062 (2)	0.0392 (19)	−0.0190 (18)	0.0078 (15)	−0.0136 (17)
C12	0.0308 (18)	0.0396 (19)	0.054 (2)	−0.0088 (15)	−0.0053 (15)	−0.0077 (17)
C13	0.0352 (18)	0.044 (2)	0.0447 (19)	−0.0196 (16)	−0.0034 (15)	−0.0111 (16)
C14	0.0351 (17)	0.0271 (16)	0.0276 (15)	−0.0133 (14)	−0.0080 (13)	0.0006 (12)
C15	0.061 (2)	0.0301 (18)	0.047 (2)	−0.0232 (17)	−0.0144 (17)	−0.0034 (15)
C16	0.045 (2)	0.0373 (18)	0.0346 (17)	−0.0129 (16)	−0.0163 (15)	0.0026 (14)
C17	0.0375 (19)	0.056 (2)	0.0337 (17)	−0.0221 (17)	−0.0056 (14)	−0.0022 (16)
C18	0.0282 (16)	0.0241 (15)	0.0299 (15)	−0.0043 (13)	−0.0071 (12)	−0.0058 (12)
C19	0.048 (2)	0.0259 (16)	0.0350 (17)	−0.0140 (15)	−0.0097 (15)	0.0010 (13)
C20	0.0328 (18)	0.0370 (18)	0.0488 (19)	−0.0039 (15)	−0.0139 (15)	−0.0106 (15)
C21	0.0347 (18)	0.0374 (18)	0.0345 (17)	−0.0085 (15)	−0.0012 (14)	−0.0126 (14)
C22	0.0231 (15)	0.0269 (15)	0.0252 (14)	−0.0067 (12)	−0.0062 (12)	−0.0045 (12)
C23	0.0315 (17)	0.0315 (17)	0.0278 (15)	−0.0140 (14)	0.0010 (13)	−0.0076 (13)
C24	0.048 (2)	0.0328 (18)	0.0327 (17)	−0.0197 (16)	−0.0055 (15)	0.0000 (14)
C25	0.0351 (18)	0.0246 (16)	0.0474 (19)	−0.0081 (14)	−0.0090 (15)	−0.0088 (15)
C26	0.0293 (17)	0.0342 (17)	0.0347 (16)	−0.0114 (14)	−0.0006 (13)	−0.0111 (14)
C27	0.0320 (16)	0.0284 (16)	0.0272 (15)	−0.0127 (13)	−0.0063 (12)	−0.0039 (13)
C28	0.0232 (15)	0.0282 (15)	0.0275 (14)	−0.0094 (12)	−0.0087 (12)	−0.0052 (12)
C29	0.0267 (16)	0.0266 (16)	0.0323 (16)	−0.0064 (13)	−0.0065 (13)	−0.0024 (13)
C30	0.0261 (16)	0.0354 (18)	0.0389 (17)	−0.0099 (14)	−0.0012 (14)	−0.0082 (15)
C31	0.0395 (19)	0.0339 (18)	0.0309 (16)	−0.0143 (15)	0.0007 (14)	−0.0032 (14)
C32	0.0379 (19)	0.0327 (17)	0.0299 (16)	−0.0079 (15)	−0.0109 (14)	0.0011 (13)
C33	0.0266 (16)	0.0305 (16)	0.0336 (16)	−0.0062 (13)	−0.0089 (13)	−0.0064 (13)
C34	0.0258 (15)	0.0239 (14)	0.0225 (14)	−0.0077 (12)	−0.0035 (12)	−0.0056 (12)
C35	0.041 (2)	0.049 (2)	0.051 (2)	−0.0191 (17)	−0.0223 (16)	−0.0053 (17)
C36	0.054 (2)	0.048 (2)	0.073 (3)	−0.021 (2)	−0.035 (2)	0.000 (2)
C37	0.047 (2)	0.049 (2)	0.089 (3)	−0.026 (2)	−0.042 (2)	0.022 (2)
C38	0.0276 (19)	0.051 (2)	0.070 (3)	−0.0128 (17)	−0.0079 (18)	0.013 (2)
C39	0.0298 (18)	0.0363 (18)	0.0462 (19)	−0.0101 (15)	−0.0091 (15)	0.0066 (15)
C40	0.0271 (16)	0.0298 (16)	0.0346 (16)	−0.0143 (13)	−0.0088 (13)	0.0043 (13)

Geometric parameters (Å, º)

Fe1—O1	1.8295 (18)	C16—H16C	0.9800
Fe1—S1	2.4417 (8)	C17—H17A	0.9800
Fe1—S2	2.4268 (9)	C17—H17B	0.9800
Fe1—S3	2.4141 (9)	C17—H17C	0.9800
B1—C6	1.642 (4)	C18—C19	1.520 (4)
B1—C7	1.655 (4)	C18—C20	1.523 (4)
B1—C8	1.663 (4)	C18—C21	1.525 (4)
B1—C9	1.653 (4)	C19—H19A	0.9800
O1—C22	1.415 (3)	C19—H19B	0.9800
S1—C7	1.822 (3)	C19—H19C	0.9800
S1—C10	1.865 (3)	C20—H20A	0.9800
S2—C8	1.815 (3)	C20—H20B	0.9800
S2—C14	1.850 (3)	C20—H20C	0.9800
S3—C9	1.830 (3)	C21—H21A	0.9800
S3—C18	1.863 (3)	C21—H21B	0.9800
C1—H1	0.9500	C21—H21C	0.9800
C1—C2	1.389 (4)	C22—C28	1.534 (4)
C1—C6	1.396 (4)	C22—C34	1.541 (4)
C2—H2	0.9500	C22—C40	1.536 (4)
C2—C3	1.373 (5)	C23—H23	0.9500
C3—H3	0.9500	C23—C24	1.385 (4)
C3—C4	1.389 (4)	C23—C28	1.394 (4)
C4—H4	0.9500	C24—H24	0.9500
C4—C5	1.377 (4)	C24—C25	1.377 (4)
C5—H5	0.9500	C25—H25	0.9500
C5—C6	1.404 (4)	C25—C26	1.376 (4)
C7—H7A	0.9900	C26—H26	0.9500
C7—H7B	0.9900	C26—C27	1.387 (4)
C8—H8A	0.9900	C27—H27	0.9500
C8—H8B	0.9900	C27—C28	1.393 (4)
C9—H9A	0.9900	C29—H29	0.9500
C9—H9B	0.9900	C29—C30	1.377 (4)
C10—C11	1.528 (4)	C29—C34	1.399 (4)
C10—C12	1.521 (4)	C30—H30	0.9500
C10—C13	1.518 (4)	C30—C31	1.381 (4)
C11—H11A	0.9800	C31—H31	0.9500
C11—H11B	0.9800	C31—C32	1.369 (4)
C11—H11C	0.9800	C32—H32	0.9500
C12—H12A	0.9800	C32—C33	1.392 (4)
C12—H12B	0.9800	C33—H33	0.9500
C12—H12C	0.9800	C33—C34	1.388 (4)
C13—H13A	0.9800	C35—H35	0.9500
C13—H13B	0.9800	C35—C36	1.381 (4)
C13—H13C	0.9800	C35—C40	1.390 (4)
C14—C15	1.527 (4)	C36—H36	0.9500
C14—C16	1.527 (4)	C36—C37	1.367 (5)
C14—C17	1.523 (4)	C37—H37	0.9500
C15—H15A	0.9800	C37—C38	1.381 (5)
C15—H15B	0.9800	C38—H38	0.9500
C15—H15C	0.9800	C38—C39	1.404 (4)
C16—H16A	0.9800	C39—H39	0.9500
C16—H16B	0.9800	C39—C40	1.379 (4)
O1—Fe1—S1	110.51 (6)	C14—C16—H16B	109.5
O1—Fe1—S2	113.78 (6)	C14—C16—H16C	109.5
O1—Fe1—S3	141.25 (6)	H16A—C16—H16B	109.5
S2—Fe1—S1	92.36 (3)	H16A—C16—H16C	109.5
S3—Fe1—S1	93.81 (3)	H16B—C16—H16C	109.5
S3—Fe1—S2	94.08 (3)	C14—C17—H17A	109.5
C6—B1—C7	110.0 (2)	C14—C17—H17B	109.5
C6—B1—C8	104.9 (2)	C14—C17—H17C	109.5
C6—B1—C9	105.4 (2)	H17A—C17—H17B	109.5
C7—B1—C8	111.5 (2)	H17A—C17—H17C	109.5
C9—B1—C7	112.4 (2)	H17B—C17—H17C	109.5
C9—B1—C8	112.2 (2)	C19—C18—S3	111.02 (19)
C22—O1—Fe1	139.39 (17)	C19—C18—C20	111.8 (2)
C7—S1—Fe1	104.38 (10)	C19—C18—C21	110.6 (2)
C7—S1—C10	106.06 (14)	C20—C18—S3	107.86 (19)
C10—S1—Fe1	111.43 (10)	C20—C18—C21	109.5 (2)
C8—S2—Fe1	105.28 (10)	C21—C18—S3	105.76 (19)
C8—S2—C14	105.79 (13)	C18—C19—H19A	109.5
C14—S2—Fe1	115.66 (9)	C18—C19—H19B	109.5
C9—S3—Fe1	103.16 (10)	C18—C19—H19C	109.5
C9—S3—C18	105.14 (12)	H19A—C19—H19B	109.5
C18—S3—Fe1	117.00 (9)	H19A—C19—H19C	109.5
C2—C1—H1	118.4	H19B—C19—H19C	109.5
C2—C1—C6	123.3 (3)	C18—C20—H20A	109.5
C6—C1—H1	118.4	C18—C20—H20B	109.5
C1—C2—H2	119.9	C18—C20—H20C	109.5
C3—C2—C1	120.3 (3)	H20A—C20—H20B	109.5
C3—C2—H2	119.9	H20A—C20—H20C	109.5
C2—C3—H3	120.6	H20B—C20—H20C	109.5
C2—C3—C4	118.8 (3)	C18—C21—H21A	109.5
C4—C3—H3	120.6	C18—C21—H21B	109.5
C3—C4—H4	120.1	C18—C21—H21C	109.5
C5—C4—C3	119.8 (3)	H21A—C21—H21B	109.5
C5—C4—H4	120.1	H21A—C21—H21C	109.5
C4—C5—H5	118.1	H21B—C21—H21C	109.5
C4—C5—C6	123.7 (3)	O1—C22—C28	110.0 (2)
C6—C5—H5	118.1	O1—C22—C34	107.3 (2)
C1—C6—B1	125.6 (3)	O1—C22—C40	109.3 (2)
C1—C6—C5	114.1 (3)	C28—C22—C34	111.5 (2)
C5—C6—B1	120.3 (2)	C28—C22—C40	107.3 (2)
B1—C7—S1	115.79 (19)	C40—C22—C34	111.4 (2)
B1—C7—H7A	108.3	C24—C23—H23	119.4
B1—C7—H7B	108.3	C24—C23—C28	121.2 (3)
S1—C7—H7A	108.3	C28—C23—H23	119.4
S1—C7—H7B	108.3	C23—C24—H24	119.9
H7A—C7—H7B	107.4	C25—C24—C23	120.2 (3)
B1—C8—S2	115.26 (19)	C25—C24—H24	119.9
B1—C8—H8A	108.5	C24—C25—H25	120.2
B1—C8—H8B	108.5	C26—C25—C24	119.7 (3)
S2—C8—H8A	108.5	C26—C25—H25	120.2
S2—C8—H8B	108.5	C25—C26—H26	120.0
H8A—C8—H8B	107.5	C25—C26—C27	120.1 (3)
B1—C9—S3	117.97 (19)	C27—C26—H26	120.0
B1—C9—H9A	107.8	C26—C27—H27	119.3
B1—C9—H9B	107.8	C26—C27—C28	121.4 (3)
S3—C9—H9A	107.8	C28—C27—H27	119.3
S3—C9—H9B	107.8	C23—C28—C22	119.5 (2)
H9A—C9—H9B	107.1	C27—C28—C22	123.1 (2)
C11—C10—S1	107.6 (2)	C27—C28—C23	117.4 (3)
C12—C10—S1	110.9 (2)	C30—C29—H29	119.4
C12—C10—C11	111.7 (3)	C30—C29—C34	121.3 (3)
C13—C10—S1	105.3 (2)	C34—C29—H29	119.4
C13—C10—C11	110.2 (3)	C29—C30—H30	119.9
C13—C10—C12	110.9 (3)	C29—C30—C31	120.2 (3)
C10—C11—H11A	109.5	C31—C30—H30	119.9
C10—C11—H11B	109.5	C30—C31—H31	120.3
C10—C11—H11C	109.5	C32—C31—C30	119.4 (3)
H11A—C11—H11B	109.5	C32—C31—H31	120.3
H11A—C11—H11C	109.5	C31—C32—H32	119.6
H11B—C11—H11C	109.5	C31—C32—C33	120.9 (3)
C10—C12—H12A	109.5	C33—C32—H32	119.6
C10—C12—H12B	109.5	C32—C33—H33	119.8
C10—C12—H12C	109.5	C34—C33—C32	120.5 (3)
H12A—C12—H12B	109.5	C34—C33—H33	119.8
H12A—C12—H12C	109.5	C29—C34—C22	119.3 (2)
H12B—C12—H12C	109.5	C33—C34—C22	122.8 (2)
C10—C13—H13A	109.5	C33—C34—C29	117.7 (2)
C10—C13—H13B	109.5	C36—C35—H35	119.2
C10—C13—H13C	109.5	C36—C35—C40	121.7 (3)
H13A—C13—H13B	109.5	C40—C35—H35	119.2
H13A—C13—H13C	109.5	C35—C36—H36	120.3
H13B—C13—H13C	109.5	C37—C36—C35	119.5 (4)
C15—C14—S2	108.2 (2)	C37—C36—H36	120.3
C16—C14—S2	104.61 (19)	C36—C37—H37	119.8
C16—C14—C15	110.2 (2)	C36—C37—C38	120.4 (3)
C17—C14—S2	111.7 (2)	C38—C37—H37	119.8
C17—C14—C15	110.5 (2)	C37—C38—H38	120.0
C17—C14—C16	111.4 (2)	C37—C38—C39	119.9 (3)
C14—C15—H15A	109.5	C39—C38—H38	120.0
C14—C15—H15B	109.5	C38—C39—H39	120.0
C14—C15—H15C	109.5	C40—C39—C38	120.1 (3)
H15A—C15—H15B	109.5	C40—C39—H39	120.0
H15A—C15—H15C	109.5	C35—C40—C22	121.0 (3)
H15B—C15—H15C	109.5	C39—C40—C22	120.6 (3)
C14—C16—H16A	109.5	C39—C40—C35	118.5 (3)
Fe1—O1—C22—C28	53.6 (3)	C8—S2—C14—C17	60.4 (2)
Fe1—O1—C22—C34	−68.0 (3)	C9—B1—C6—C1	−119.6 (3)
Fe1—O1—C22—C40	171.16 (19)	C9—B1—C6—C5	61.0 (3)
Fe1—S1—C7—B1	−34.9 (2)	C9—B1—C7—S1	−38.3 (3)
Fe1—S1—C10—C11	−169.58 (18)	C9—B1—C8—S2	86.0 (3)
Fe1—S1—C10—C12	−47.1 (2)	C9—S3—C18—C19	60.7 (2)
Fe1—S1—C10—C13	72.9 (2)	C9—S3—C18—C20	−62.2 (2)
Fe1—S2—C8—B1	−34.5 (2)	C9—S3—C18—C21	−179.30 (19)
Fe1—S2—C14—C15	−177.56 (17)	C10—S1—C7—B1	−152.7 (2)
Fe1—S2—C14—C16	65.0 (2)	C14—S2—C8—B1	−157.4 (2)
Fe1—S2—C14—C17	−55.7 (2)	C18—S3—C9—B1	−157.5 (2)
Fe1—S3—C9—B1	−34.4 (2)	C23—C24—C25—C26	−0.8 (5)
Fe1—S3—C18—C19	−53.0 (2)	C24—C23—C28—C22	178.8 (3)
Fe1—S3—C18—C20	−175.90 (16)	C24—C23—C28—C27	1.4 (4)
Fe1—S3—C18—C21	67.0 (2)	C24—C25—C26—C27	0.4 (4)
O1—C22—C28—C23	35.2 (3)	C25—C26—C27—C28	1.0 (4)
O1—C22—C28—C27	−147.5 (2)	C26—C27—C28—C22	−179.2 (2)
O1—C22—C34—C29	66.6 (3)	C26—C27—C28—C23	−1.9 (4)
O1—C22—C34—C33	−108.6 (3)	C28—C22—C34—C29	−54.0 (3)
O1—C22—C40—C35	−169.9 (3)	C28—C22—C34—C33	130.8 (3)
O1—C22—C40—C39	10.2 (4)	C28—C22—C40—C35	−50.6 (3)
S1—Fe1—O1—C22	−135.4 (2)	C28—C22—C40—C39	129.4 (3)
S2—Fe1—O1—C22	122.3 (2)	C28—C23—C24—C25	−0.1 (4)
S3—Fe1—O1—C22	−10.1 (3)	C29—C30—C31—C32	0.1 (4)
C1—C2—C3—C4	0.2 (5)	C30—C29—C34—C22	−175.3 (2)
C2—C1—C6—B1	179.7 (3)	C30—C29—C34—C33	0.1 (4)
C2—C1—C6—C5	−0.9 (5)	C30—C31—C32—C33	0.3 (4)
C2—C3—C4—C5	−0.9 (5)	C31—C32—C33—C34	−0.4 (4)
C3—C4—C5—C6	0.7 (5)	C32—C33—C34—C22	175.5 (2)
C4—C5—C6—B1	179.6 (3)	C32—C33—C34—C29	0.2 (4)
C4—C5—C6—C1	0.2 (4)	C34—C22—C28—C23	154.2 (2)
C6—B1—C7—S1	−155.3 (2)	C34—C22—C28—C27	−28.5 (3)
C6—B1—C8—S2	−160.15 (19)	C34—C22—C40—C35	71.7 (3)
C6—B1—C9—S3	−153.2 (2)	C34—C22—C40—C39	−108.2 (3)
C6—C1—C2—C3	0.7 (5)	C34—C29—C30—C31	−0.3 (4)
C7—B1—C6—C1	1.7 (4)	C35—C36—C37—C38	0.4 (5)
C7—B1—C6—C5	−177.7 (3)	C36—C35—C40—C22	−179.4 (3)
C7—B1—C8—S2	−41.2 (3)	C36—C35—C40—C39	0.5 (5)
C7—B1—C9—S3	87.1 (3)	C36—C37—C38—C39	0.5 (5)
C7—S1—C10—C11	−56.6 (2)	C37—C38—C39—C40	−1.0 (5)
C7—S1—C10—C12	65.8 (2)	C38—C39—C40—C22	−179.6 (3)
C7—S1—C10—C13	−174.1 (2)	C38—C39—C40—C35	0.4 (4)
C8—B1—C6—C1	121.7 (3)	C40—C22—C28—C23	−83.5 (3)
C8—B1—C6—C5	−57.7 (3)	C40—C22—C28—C27	93.7 (3)
C8—B1—C7—S1	88.8 (3)	C40—C22—C34—C29	−173.9 (2)
C8—B1—C9—S3	−39.6 (3)	C40—C22—C34—C33	10.9 (4)
C8—S2—C14—C15	−61.5 (2)	C40—C35—C36—C37	−0.9 (5)
C8—S2—C14—C16	−178.95 (19)

(2,6-Dimethylphenolato){tris[(tert-butylsulfanyl)methyl]phenylborato-κ³S,S',S''}iron(II) (3)

Crystal data

[Fe(C21H38BS3)(C8H9O)]	F(000) = 2464
Mr = 574.50	Dx = 1.214 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 11.4960 (19) Å	Cell parameters from 1011 reflections
b = 15.036 (2) Å	θ = 2.2–28.3°
c = 36.375 (6) Å	µ = 0.70 mm^−1
β = 91.664 (2)°	T = 200 K
V = 6285.0 (18) Å^3	Block, yellow
Z = 8	0.39 × 0.37 × 0.15 mm

Data collection

Bruker APEX diffractometer	7796 independent reflections
Radiation source: fine focus sealed tube	7494 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
Detector resolution: 8.33 pixels mm^-1	θmax = 28.3°, θmin = 2.2°
ω scans	h = −15→15
Absorption correction: multi-scan (SADABS; Bruker, 2002)	k = −20→20
Tmin = 0.897, Tmax = 0.904	l = −48→48
42065 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.033	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.079	H-atom parameters constrained
S = 1.12	w = 1/[σ^2(Fo^2) + (0.0276P)^2 + 6.6546P] where P = (Fo^2 + 2Fc^2)/3
7796 reflections	(Δ/σ)max < 0.001
337 parameters	Δρmax = 0.36 e Å^−3
44 restraints	Δρmin = −0.33 e Å^−3

Special details

Experimental. Data collection is performed with four batch runs at φ = 0.00 \ (600 frames), at φ = 90.00 \ (600 frames), at φ = 180 \ (600 frames) and at φ = 270 \ (600 frames). Frame width = 0.30 \& in ω. Data is merged, corrected for decay, and treated with multi-scan absorption corrections.

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. 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 > 2sigma(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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.75490 (2)	0.30452 (2)	0.12057 (2)	0.02826 (6)
B1	1.03587 (13)	0.28478 (10)	0.15407 (4)	0.0237 (3)
O1A	0.6034 (3)	0.3019 (10)	0.10315 (15)	0.0491 (16)	0.68 (3)
O1B	0.6130 (11)	0.342 (2)	0.1041 (2)	0.047 (3)	0.32 (3)
S1	0.91883 (3)	0.36996 (2)	0.09061 (2)	0.02730 (8)
S2	0.81771 (3)	0.35490 (2)	0.18158 (2)	0.02609 (8)
S3	0.85446 (3)	0.16201 (2)	0.12765 (2)	0.02750 (8)
C1	1.04222 (12)	0.30703 (10)	0.10947 (4)	0.0278 (3)
H1A	1.047568	0.250202	0.095877	0.033*
H1B	1.114347	0.340988	0.105166	0.033*
C2	0.91773 (14)	0.34983 (12)	0.04029 (4)	0.0355 (3)
C3	0.81878 (17)	0.40710 (15)	0.02433 (5)	0.0490 (4)
H3A	0.816038	0.401584	−0.002531	0.073*
H3B	0.832118	0.469403	0.031141	0.073*
H3C	0.744726	0.387043	0.034123	0.073*
C4	0.89687 (19)	0.25224 (14)	0.03119 (5)	0.0508 (5)
H4A	0.821222	0.233886	0.040355	0.076*
H4B	0.958467	0.216079	0.042885	0.076*
H4C	0.897499	0.243906	0.004479	0.076*
C5	1.03460 (17)	0.38174 (16)	0.02642 (5)	0.0502 (5)
H5A	1.097210	0.345199	0.037311	0.075*
H5B	1.046675	0.444040	0.033473	0.075*
H5C	1.034956	0.376485	−0.000430	0.075*
C6	0.97380 (12)	0.36720 (10)	0.17680 (4)	0.0286 (3)
H6A	0.988923	0.423779	0.163872	0.034*
H6B	1.010968	0.371322	0.201639	0.034*
C7	0.76438 (13)	0.46583 (10)	0.19550 (4)	0.0321 (3)
C8	0.82242 (19)	0.48898 (13)	0.23258 (5)	0.0490 (5)
H8A	0.906467	0.495433	0.229645	0.074*
H8B	0.807688	0.441383	0.250247	0.074*
H8C	0.790333	0.544980	0.241622	0.074*
C9	0.79117 (17)	0.53636 (11)	0.16703 (5)	0.0422 (4)
H9A	0.758600	0.518162	0.142999	0.063*
H9B	0.875658	0.543307	0.165522	0.063*
H9C	0.756523	0.593073	0.174225	0.063*
C10	0.63379 (16)	0.45368 (14)	0.19952 (6)	0.0510 (5)
H10A	0.598688	0.510588	0.206241	0.077*
H10B	0.619684	0.409689	0.218763	0.077*
H10C	0.599001	0.432967	0.176143	0.077*
C11	0.96969 (12)	0.18804 (9)	0.16146 (4)	0.0283 (3)
H11A	0.936068	0.189295	0.186202	0.034*
H11B	1.028465	0.139931	0.161308	0.034*
C12	0.75918 (13)	0.07704 (10)	0.14836 (5)	0.0327 (3)
C13	0.67512 (16)	0.12063 (12)	0.17426 (6)	0.0447 (4)
H13A	0.625672	0.075011	0.185037	0.067*
H13B	0.626373	0.163448	0.160565	0.067*
H13C	0.719053	0.151568	0.193885	0.067*
C14	0.83350 (17)	0.00776 (12)	0.16833 (7)	0.0512 (5)
H14A	0.874070	0.035343	0.189473	0.077*
H14B	0.890697	−0.016317	0.151520	0.077*
H14C	0.783694	−0.040460	0.176870	0.077*
C15	0.69459 (18)	0.03521 (14)	0.11535 (6)	0.0543 (5)
H15A	0.635924	−0.006499	0.124035	0.081*
H15B	0.750085	0.003331	0.100214	0.081*
H15C	0.656362	0.081992	0.100646	0.081*
C16	1.27024 (12)	0.27885 (10)	0.15145 (4)	0.0284 (3)
H16	1.263364	0.286512	0.125549	0.034*
C17	1.38105 (13)	0.27215 (11)	0.16771 (5)	0.0338 (3)
H17	1.447681	0.276330	0.152959	0.041*
C18	1.39448 (14)	0.25945 (11)	0.20520 (5)	0.0366 (3)
H18	1.469916	0.254758	0.216399	0.044*
C19	1.29596 (15)	0.25365 (12)	0.22623 (4)	0.0373 (3)
H19	1.303769	0.244509	0.252028	0.045*
C20	1.18589 (13)	0.26119 (11)	0.20968 (4)	0.0323 (3)
H20	1.119767	0.256979	0.224652	0.039*
C21	1.16844 (12)	0.27478 (9)	0.17166 (4)	0.0245 (3)
C22	0.51499 (16)	0.42829 (18)	0.06741 (5)	0.0562 (6)
C23	0.42905 (18)	0.45175 (18)	0.04108 (6)	0.0587 (5)
H23	0.423636	0.511537	0.032766	0.070*
C24	0.35223 (18)	0.38904 (18)	0.02710 (6)	0.0601 (6)
H24	0.294269	0.405608	0.009255	0.072*
C25	0.35981 (18)	0.30245 (17)	0.03908 (5)	0.0549 (5)
H25	0.305775	0.259903	0.029557	0.066*
C26	0.44429 (17)	0.27566 (17)	0.06470 (5)	0.0525 (5)
C27	0.52365 (15)	0.33889 (18)	0.07861 (5)	0.0525 (5)
C28	0.5938 (2)	0.4984 (2)	0.08373 (8)	0.0804 (8)
H28A	0.584259	0.553740	0.069726	0.121*
H28B	0.674827	0.478437	0.082725	0.121*
H28C	0.573885	0.508831	0.109383	0.121*
C29	0.4504 (3)	0.18006 (19)	0.07692 (7)	0.0782 (8)
H29A	0.521150	0.152598	0.067723	0.117*
H29B	0.382034	0.147954	0.067144	0.117*
H29C	0.451872	0.177407	0.103850	0.117*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02171 (10)	0.02806 (11)	0.03483 (12)	−0.00087 (8)	−0.00249 (8)	0.00048 (8)
B1	0.0205 (7)	0.0205 (7)	0.0300 (7)	0.0001 (5)	−0.0004 (5)	−0.0012 (5)
O1A	0.0269 (10)	0.072 (5)	0.0478 (13)	−0.0005 (15)	−0.0108 (8)	0.008 (2)
O1B	0.032 (3)	0.065 (8)	0.041 (2)	0.015 (4)	−0.010 (2)	−0.002 (3)
S1	0.02515 (16)	0.02752 (17)	0.02910 (17)	−0.00122 (13)	−0.00148 (13)	0.00359 (13)
S2	0.02428 (16)	0.02249 (16)	0.03154 (17)	0.00197 (12)	0.00162 (12)	−0.00109 (12)
S3	0.02476 (16)	0.02193 (16)	0.03577 (18)	−0.00322 (12)	0.00020 (13)	−0.00160 (13)
C1	0.0229 (6)	0.0278 (7)	0.0325 (7)	−0.0007 (5)	−0.0026 (5)	0.0016 (5)
C2	0.0350 (8)	0.0438 (9)	0.0274 (7)	−0.0002 (7)	−0.0011 (6)	0.0033 (6)
C3	0.0452 (10)	0.0640 (12)	0.0372 (9)	0.0069 (9)	−0.0076 (7)	0.0108 (8)
C4	0.0628 (12)	0.0501 (11)	0.0389 (9)	−0.0031 (9)	−0.0071 (8)	−0.0085 (8)
C5	0.0415 (10)	0.0724 (13)	0.0371 (9)	−0.0049 (9)	0.0076 (7)	0.0074 (9)
C6	0.0224 (6)	0.0264 (7)	0.0368 (7)	0.0013 (5)	−0.0015 (5)	−0.0042 (6)
C7	0.0317 (7)	0.0263 (7)	0.0382 (8)	0.0085 (6)	−0.0006 (6)	−0.0045 (6)
C8	0.0617 (12)	0.0422 (10)	0.0425 (9)	0.0150 (9)	−0.0081 (8)	−0.0147 (8)
C9	0.0481 (10)	0.0265 (8)	0.0519 (10)	0.0061 (7)	−0.0026 (8)	0.0024 (7)
C10	0.0317 (9)	0.0471 (10)	0.0746 (13)	0.0127 (8)	0.0070 (8)	−0.0032 (9)
C11	0.0240 (6)	0.0233 (6)	0.0372 (7)	−0.0009 (5)	−0.0029 (5)	0.0007 (5)
C12	0.0272 (7)	0.0223 (7)	0.0486 (9)	−0.0058 (5)	0.0026 (6)	0.0002 (6)
C13	0.0405 (9)	0.0379 (9)	0.0566 (11)	−0.0022 (7)	0.0151 (8)	0.0027 (8)
C14	0.0417 (10)	0.0275 (8)	0.0843 (15)	−0.0011 (7)	0.0027 (9)	0.0154 (9)
C15	0.0467 (11)	0.0486 (11)	0.0674 (13)	−0.0227 (9)	0.0002 (9)	−0.0133 (9)
C16	0.0254 (7)	0.0287 (7)	0.0312 (7)	0.0007 (5)	0.0001 (5)	−0.0003 (5)
C17	0.0241 (7)	0.0355 (8)	0.0418 (8)	0.0004 (6)	0.0017 (6)	−0.0015 (6)
C18	0.0272 (7)	0.0384 (8)	0.0436 (9)	0.0025 (6)	−0.0095 (6)	−0.0042 (7)
C19	0.0379 (8)	0.0437 (9)	0.0299 (7)	0.0045 (7)	−0.0063 (6)	−0.0013 (6)
C20	0.0284 (7)	0.0370 (8)	0.0315 (7)	0.0036 (6)	0.0017 (6)	−0.0005 (6)
C21	0.0222 (6)	0.0194 (6)	0.0318 (7)	0.0004 (5)	−0.0014 (5)	−0.0024 (5)
C22	0.0297 (8)	0.0978 (18)	0.0413 (10)	0.0038 (10)	0.0041 (7)	−0.0106 (11)
C23	0.0412 (10)	0.0803 (16)	0.0545 (12)	0.0105 (10)	0.0011 (9)	0.0060 (11)
C24	0.0399 (10)	0.0956 (18)	0.0442 (10)	0.0143 (11)	−0.0126 (8)	0.0049 (11)
C25	0.0418 (10)	0.0826 (16)	0.0399 (10)	0.0060 (10)	−0.0083 (8)	−0.0067 (10)
C26	0.0424 (10)	0.0816 (15)	0.0334 (9)	0.0212 (10)	0.0004 (7)	−0.0057 (9)
C27	0.0262 (8)	0.1018 (17)	0.0296 (8)	0.0178 (9)	0.0001 (6)	−0.0019 (9)
C28	0.0482 (13)	0.118 (2)	0.0750 (16)	−0.0107 (14)	0.0043 (11)	−0.0266 (16)
C29	0.096 (2)	0.0861 (19)	0.0518 (13)	0.0343 (16)	−0.0057 (13)	−0.0055 (12)

Geometric parameters (Å, º)

Fe1—O1A	1.837 (3)	C10—H10B	0.9800
Fe1—O1B	1.811 (6)	C10—H10C	0.9800
Fe1—S1	2.4139 (5)	C11—H11A	0.9900
Fe1—S2	2.4344 (5)	C11—H11B	0.9900
Fe1—S3	2.4394 (5)	C12—C13	1.518 (2)
B1—C1	1.660 (2)	C12—C14	1.519 (2)
B1—C6	1.662 (2)	C12—C15	1.529 (2)
B1—C11	1.667 (2)	C13—H13A	0.9800
B1—C21	1.642 (2)	C13—H13B	0.9800
O1A—O1B	0.611 (16)	C13—H13C	0.9800
O1A—C27	1.378 (5)	C14—H14A	0.9800
O1B—C27	1.363 (9)	C14—H14B	0.9800
S1—C1	1.8226 (14)	C14—H14C	0.9800
S1—C2	1.8547 (16)	C15—H15A	0.9800
S2—C6	1.8172 (15)	C15—H15B	0.9800
S2—C7	1.8527 (15)	C15—H15C	0.9800
S3—C11	1.8236 (15)	C16—H16	0.9500
S3—C12	1.8567 (15)	C16—C17	1.393 (2)
C1—H1A	0.9900	C16—C21	1.4013 (19)
C1—H1B	0.9900	C17—H17	0.9500
C2—C3	1.528 (2)	C17—C18	1.381 (2)
C2—C4	1.522 (3)	C18—H18	0.9500
C2—C5	1.526 (2)	C18—C19	1.388 (2)
C3—H3A	0.9800	C19—H19	0.9500
C3—H3B	0.9800	C19—C20	1.390 (2)
C3—H3C	0.9800	C20—H20	0.9500
C4—H4A	0.9800	C20—C21	1.407 (2)
C4—H4B	0.9800	C22—C23	1.401 (3)
C4—H4C	0.9800	C22—C27	1.407 (4)
C5—H5A	0.9800	C22—C28	1.501 (3)
C5—H5B	0.9800	C23—H23	0.9500
C5—H5C	0.9800	C23—C24	1.379 (3)
C6—H6A	0.9900	C24—H24	0.9500
C6—H6B	0.9900	C24—C25	1.375 (3)
C7—C8	1.527 (2)	C25—H25	0.9500
C7—C9	1.520 (2)	C25—C26	1.386 (3)
C7—C10	1.524 (2)	C26—C27	1.402 (3)
C8—H8A	0.9800	C26—C29	1.506 (4)
C8—H8B	0.9800	C28—H28A	0.9800
C8—H8C	0.9800	C28—H28B	0.9800
C9—H9A	0.9800	C28—H28C	0.9800
C9—H9B	0.9800	C29—H29A	0.9800
C9—H9C	0.9800	C29—H29B	0.9800
C10—H10A	0.9800	C29—H29C	0.9800
O1A—Fe1—S1	126.73 (18)	C7—C10—H10B	109.5
O1A—Fe1—S2	125.1 (3)	C7—C10—H10C	109.5
O1A—Fe1—S3	117.1 (5)	H10A—C10—H10B	109.5
C27—O1A—Fe1	145.2 (7)	H10A—C10—H10C	109.5
O1B—Fe1—O1A	19.3 (5)	H10B—C10—H10C	109.5
O1B—Fe1—S1	115.6 (8)	B1—C11—S3	113.87 (10)
O1B—Fe1—S2	116.5 (4)	B1—C11—H11A	108.8
O1B—Fe1—S3	136.3 (10)	B1—C11—H11B	108.8
S1—Fe1—S2	94.016 (16)	S3—C11—H11A	108.8
S1—Fe1—S3	92.046 (17)	S3—C11—H11B	108.8
S2—Fe1—S3	92.937 (15)	H11A—C11—H11B	107.7
C1—B1—C6	111.57 (11)	C13—C12—S3	110.39 (11)
C1—B1—C11	111.50 (11)	C13—C12—C14	111.03 (16)
C6—B1—C11	111.46 (11)	C13—C12—C15	111.20 (15)
C21—B1—C1	109.41 (11)	C14—C12—S3	109.61 (11)
C21—B1—C6	106.35 (11)	C14—C12—C15	110.31 (15)
C21—B1—C11	106.26 (11)	C15—C12—S3	104.08 (12)
O1B—O1A—Fe1	78.0 (8)	C12—C13—H13A	109.5
O1B—O1A—C27	75.8 (10)	C12—C13—H13B	109.5
O1A—O1B—Fe1	82.7 (9)	C12—C13—H13C	109.5
O1A—O1B—C27	78.5 (15)	H13A—C13—H13B	109.5
C27—O1B—Fe1	150.3 (11)	H13A—C13—H13C	109.5
C1—S1—Fe1	103.16 (5)	H13B—C13—H13C	109.5
C1—S1—C2	105.64 (7)	C12—C14—H14A	109.5
C2—S1—Fe1	113.33 (5)	C12—C14—H14B	109.5
C6—S2—Fe1	102.25 (5)	C12—C14—H14C	109.5
C6—S2—C7	105.66 (7)	H14A—C14—H14B	109.5
C7—S2—Fe1	115.95 (5)	H14A—C14—H14C	109.5
C11—S3—Fe1	102.24 (5)	H14B—C14—H14C	109.5
C11—S3—C12	107.44 (7)	C12—C15—H15A	109.5
C12—S3—Fe1	111.52 (5)	C12—C15—H15B	109.5
B1—C1—S1	114.62 (10)	C12—C15—H15C	109.5
B1—C1—H1A	108.6	H15A—C15—H15B	109.5
B1—C1—H1B	108.6	H15A—C15—H15C	109.5
S1—C1—H1A	108.6	H15B—C15—H15C	109.5
S1—C1—H1B	108.6	C17—C16—H16	118.6
H1A—C1—H1B	107.6	C17—C16—C21	122.79 (14)
C3—C2—S1	105.48 (12)	C21—C16—H16	118.6
C4—C2—S1	111.62 (12)	C16—C17—H17	119.9
C4—C2—C3	110.48 (15)	C18—C17—C16	120.28 (15)
C4—C2—C5	111.46 (16)	C18—C17—H17	119.9
C5—C2—S1	107.10 (12)	C17—C18—H18	120.5
C5—C2—C3	110.48 (15)	C17—C18—C19	118.90 (14)
C2—C3—H3A	109.5	C19—C18—H18	120.5
C2—C3—H3B	109.5	C18—C19—H19	119.9
C2—C3—H3C	109.5	C18—C19—C20	120.22 (15)
H3A—C3—H3B	109.5	C20—C19—H19	119.9
H3A—C3—H3C	109.5	C19—C20—H20	118.7
H3B—C3—H3C	109.5	C19—C20—C21	122.67 (14)
C2—C4—H4A	109.5	C21—C20—H20	118.7
C2—C4—H4B	109.5	C16—C21—B1	124.84 (13)
C2—C4—H4C	109.5	C16—C21—C20	115.13 (13)
H4A—C4—H4B	109.5	C20—C21—B1	120.03 (12)
H4A—C4—H4C	109.5	C23—C22—C27	118.7 (2)
H4B—C4—H4C	109.5	C23—C22—C28	119.9 (3)
C2—C5—H5A	109.5	C27—C22—C28	121.3 (2)
C2—C5—H5B	109.5	C22—C23—H23	119.6
C2—C5—H5C	109.5	C24—C23—C22	120.7 (2)
H5A—C5—H5B	109.5	C24—C23—H23	119.6
H5A—C5—H5C	109.5	C23—C24—H24	120.1
H5B—C5—H5C	109.5	C25—C24—C23	119.78 (19)
B1—C6—S2	114.27 (10)	C25—C24—H24	120.1
B1—C6—H6A	108.7	C24—C25—H25	119.2
B1—C6—H6B	108.7	C24—C25—C26	121.7 (2)
S2—C6—H6A	108.7	C26—C25—H25	119.2
S2—C6—H6B	108.7	C25—C26—C27	118.8 (2)
H6A—C6—H6B	107.6	C25—C26—C29	120.1 (2)
C8—C7—S2	107.89 (11)	C27—C26—C29	121.1 (2)
C9—C7—S2	111.51 (11)	O1A—C27—C22	127.8 (6)
C9—C7—C8	110.52 (15)	O1A—C27—C26	111.9 (6)
C9—C7—C10	111.63 (14)	O1B—C27—O1A	25.8 (7)
C10—C7—S2	104.66 (12)	O1B—C27—C22	102.2 (13)
C10—C7—C8	110.43 (16)	O1B—C27—C26	137.4 (13)
C7—C8—H8A	109.5	C26—C27—C22	120.23 (17)
C7—C8—H8B	109.5	C22—C28—H28A	109.5
C7—C8—H8C	109.5	C22—C28—H28B	109.5
H8A—C8—H8B	109.5	C22—C28—H28C	109.5
H8A—C8—H8C	109.5	H28A—C28—H28B	109.5
H8B—C8—H8C	109.5	H28A—C28—H28C	109.5
C7—C9—H9A	109.5	H28B—C28—H28C	109.5
C7—C9—H9B	109.5	C26—C29—H29A	109.5
C7—C9—H9C	109.5	C26—C29—H29B	109.5
H9A—C9—H9B	109.5	C26—C29—H29C	109.5
H9A—C9—H9C	109.5	H29A—C29—H29B	109.5
H9B—C9—H9C	109.5	H29A—C29—H29C	109.5
C7—C10—H10A	109.5	H29B—C29—H29C	109.5
Fe1—O1A—O1B—C27	156.9 (4)	C6—B1—C11—S3	92.25 (13)
Fe1—O1A—C27—O1B	−42.3 (9)	C6—B1—C21—C16	−124.38 (14)
Fe1—O1A—C27—C22	−35.8 (17)	C6—B1—C21—C20	55.50 (16)
Fe1—O1A—C27—C26	144.9 (14)	C6—S2—C7—C8	−62.09 (14)
Fe1—O1B—C27—O1A	52 (3)	C6—S2—C7—C9	59.46 (13)
Fe1—O1B—C27—C22	−123 (4)	C6—S2—C7—C10	−179.70 (12)
Fe1—O1B—C27—C26	62 (4)	C7—S2—C6—B1	−164.66 (10)
Fe1—S1—C1—B1	−40.28 (10)	C11—B1—C1—S1	90.48 (12)
Fe1—S1—C2—C3	71.10 (13)	C11—B1—C6—S2	−33.05 (15)
Fe1—S1—C2—C4	−48.92 (14)	C11—B1—C21—C16	116.75 (15)
Fe1—S1—C2—C5	−171.18 (11)	C11—B1—C21—C20	−63.36 (16)
Fe1—S2—C6—B1	−42.92 (11)	C11—S3—C12—C13	80.18 (13)
Fe1—S2—C7—C8	−174.51 (11)	C11—S3—C12—C14	−42.42 (14)
Fe1—S2—C7—C9	−52.96 (13)	C11—S3—C12—C15	−160.41 (12)
Fe1—S2—C7—C10	67.88 (13)	C12—S3—C11—B1	−160.41 (10)
Fe1—S3—C11—B1	−42.92 (10)	C16—C17—C18—C19	−0.1 (2)
Fe1—S3—C12—C13	−31.09 (14)	C17—C16—C21—B1	178.40 (13)
Fe1—S3—C12—C14	−153.69 (12)	C17—C16—C21—C20	−1.5 (2)
Fe1—S3—C12—C15	88.32 (12)	C17—C18—C19—C20	−0.4 (3)
O1A—Fe1—O1B—C27	−51 (3)	C18—C19—C20—C21	0.0 (3)
O1A—O1B—C27—C22	−174.8 (14)	C19—C20—C21—B1	−178.95 (14)
O1A—O1B—C27—C26	9.8 (19)	C19—C20—C21—C16	0.9 (2)
O1B—Fe1—O1A—C27	41.8 (10)	C21—B1—C1—S1	−152.27 (9)
O1B—O1A—C27—C22	6.5 (18)	C21—B1—C6—S2	−148.44 (10)
O1B—O1A—C27—C26	−172.9 (15)	C21—B1—C11—S3	−152.30 (10)
S1—Fe1—O1A—O1B	−59.9 (18)	C21—C16—C17—C18	1.1 (2)
S1—Fe1—O1A—C27	−18.1 (19)	C22—C23—C24—C25	0.0 (3)
S1—Fe1—O1B—O1A	129.8 (16)	C23—C22—C27—O1A	178.0 (4)
S1—Fe1—O1B—C27	79 (4)	C23—C22—C27—O1B	−179.1 (5)
S2—Fe1—O1A—O1B	69.2 (14)	C23—C22—C27—C26	−2.7 (3)
S2—Fe1—O1A—C27	111.0 (13)	C23—C24—C25—C26	−0.9 (3)
S2—Fe1—O1B—O1A	−121.2 (12)	C24—C25—C26—C27	0.0 (3)
S2—Fe1—O1B—C27	−172 (4)	C24—C25—C26—C29	−179.5 (2)
S3—Fe1—O1A—O1B	−175.4 (14)	C25—C26—C27—O1A	−178.8 (4)
S3—Fe1—O1A—C27	−133.6 (15)	C25—C26—C27—O1B	176.6 (6)
S3—Fe1—O1B—O1A	5.9 (19)	C25—C26—C27—C22	1.8 (3)
S3—Fe1—O1B—C27	−45 (5)	C27—O1A—O1B—Fe1	−156.9 (4)
C1—B1—C6—S2	92.32 (12)	C27—C22—C23—C24	1.8 (3)
C1—B1—C11—S3	−33.15 (14)	C28—C22—C23—C24	−176.9 (2)
C1—B1—C21—C16	−3.75 (18)	C28—C22—C27—O1A	−3.4 (5)
C1—B1—C21—C20	176.13 (13)	C28—C22—C27—O1B	−0.5 (5)
C1—S1—C2—C3	−176.67 (12)	C28—C22—C27—C26	175.94 (19)
C1—S1—C2—C4	63.31 (14)	C29—C26—C27—O1A	0.7 (4)
C1—S1—C2—C5	−58.95 (14)	C29—C26—C27—O1B	−3.8 (6)
C2—S1—C1—B1	−159.47 (10)	C29—C26—C27—C22	−178.67 (19)
C6—B1—C1—S1	−34.87 (14)

Bis{µ-tris[(tert-butylsulfanyl)methyl]phenylborato-κ³S,S':S''}bis[(phenolato-κO)iron(II)] toluene disolvate (4)

Crystal data

[Fe2(C21H38BS3)2(C6H5O)2]·2C7H8	Z = 1
Mr = 1277.17	F(000) = 684
Triclinic, P1	Dx = 1.193 Mg m^−3
a = 10.359 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 13.084 (4) Å	Cell parameters from 1002 reflections
c = 13.980 (4) Å	θ = 1.9–25.2°
α = 71.048 (5)°	µ = 0.62 mm^−1
β = 87.964 (5)°	T = 200 K
γ = 82.954 (5)°	Plate, yellow
V = 1778.4 (9) Å^3	0.24 × 0.19 × 0.07 mm

Data collection

Bruker APEXII CCD diffractometer	8735 independent reflections
Radiation source: fine focus sealed tube	5984 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.053
Detector resolution: 8.33 pixels mm^-1	θmax = 28.3°, θmin = 1.9°
φ and ω scans	h = −12→13
Absorption correction: multi-scan (SADABS; Bruker, 2007)	k = −17→17
Tmin = 0.643, Tmax = 0.746	l = −18→18
19673 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.070	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.199	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0938P)^2 + 0.6253P] where P = (Fo^2 + 2Fc^2)/3
8735 reflections	(Δ/σ)max < 0.001
400 parameters	Δρmax = 0.93 e Å^−3
180 restraints	Δρmin = −0.68 e Å^−3

Special details

Experimental. Data collection is performed with four batch runs at φ = 0.00 \ (600 frames), at φ = 90.00 \ (600 frames), at φ = 180 \ (600 frames) and at φ = 270 \ (600 frames). Frame width = 0.30 \& in ω. Data is merged, corrected for decay, and treated with multi-scan absorption corrections.

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. 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 > 2sigma(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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.89498 (5)	0.20603 (4)	0.50440 (4)	0.02994 (16)
S1	1.12334 (9)	0.18847 (7)	0.53288 (7)	0.0289 (2)
S2	0.87301 (8)	0.02926 (7)	0.62231 (7)	0.0284 (2)
S3	1.12005 (9)	−0.20049 (7)	0.66813 (7)	0.0298 (2)
O1	0.7973 (3)	0.3232 (2)	0.5298 (2)	0.0491 (8)
C1	1.3314 (4)	−0.0441 (3)	0.8362 (3)	0.0384 (9)
H1	1.379157	−0.025530	0.774898	0.046*
C2	1.3992 (4)	−0.0772 (4)	0.9264 (3)	0.0460 (10)
H2	1.491356	−0.080296	0.926369	0.055*
C3	1.3326 (5)	−0.1056 (4)	1.0164 (3)	0.0514 (12)
H3	1.378133	−0.129067	1.079065	0.062*
C4	1.1994 (5)	−0.0997 (4)	1.0145 (3)	0.0502 (11)
H4	1.152923	−0.120078	1.076357	0.060*
C5	1.1314 (4)	−0.0643 (4)	0.9234 (3)	0.0388 (9)
H5	1.039095	−0.058724	0.924332	0.047*
C6	1.1956 (4)	−0.0367 (3)	0.8307 (3)	0.0313 (8)
C7	1.1618 (4)	0.1295 (3)	0.6664 (3)	0.0324 (8)
H7A	1.256274	0.128761	0.675454	0.039*
H7B	1.115693	0.177029	0.702318	0.039*
C8	1.1871 (4)	0.3227 (3)	0.4899 (3)	0.0373 (9)
C9	1.1457 (5)	0.3880 (4)	0.5599 (4)	0.0519 (12)
H9A	1.171856	0.461272	0.531042	0.078*
H9B	1.187604	0.351959	0.626074	0.078*
H9C	1.051042	0.392923	0.567964	0.078*
C10	1.1330 (5)	0.3790 (4)	0.3852 (3)	0.0518 (12)
H10A	1.168860	0.448345	0.355880	0.078*
H10B	1.038021	0.392490	0.388432	0.078*
H10C	1.156806	0.332770	0.342905	0.078*
C11	1.3358 (4)	0.2999 (4)	0.4860 (4)	0.0601 (14)
H11A	1.372946	0.368906	0.458443	0.090*
H11B	1.359437	0.254911	0.442598	0.090*
H11C	1.369874	0.261387	0.554378	0.090*
C12	0.9660 (3)	0.0029 (3)	0.7370 (3)	0.0307 (8)
H12A	0.933769	0.058412	0.769034	0.037*
H12B	0.949596	−0.068943	0.784521	0.037*
C13	0.7034 (4)	0.0070 (3)	0.6659 (3)	0.0326 (8)
C14	0.7018 (5)	−0.1137 (4)	0.7198 (5)	0.0621 (14)
H14A	0.613224	−0.127997	0.742404	0.093*
H14B	0.760317	−0.137076	0.778463	0.093*
H14C	0.730883	−0.154031	0.673364	0.093*
C15	0.6596 (5)	0.0711 (4)	0.7362 (4)	0.0567 (13)
H15A	0.568204	0.063169	0.753976	0.085*
H15B	0.669218	0.148096	0.702349	0.085*
H15C	0.713101	0.043537	0.797706	0.085*
C16	0.6192 (5)	0.0440 (6)	0.5731 (4)	0.0736 (19)
H16A	0.527976	0.038421	0.592951	0.110*
H16B	0.644755	−0.001933	0.530890	0.110*
H16C	0.629787	0.119863	0.534761	0.110*
C17	1.1818 (4)	−0.0692 (3)	0.6490 (3)	0.0284 (7)
H17A	1.277336	−0.083510	0.658808	0.034*
H17B	1.165519	−0.024042	0.577497	0.034*
C18	1.2476 (4)	−0.3120 (3)	0.7368 (3)	0.0374 (9)
C19	1.3785 (4)	−0.2994 (4)	0.6850 (4)	0.0548 (12)
H19A	1.442138	−0.360230	0.721620	0.082*
H19B	1.407478	−0.230749	0.684526	0.082*
H19C	1.370437	−0.299224	0.615279	0.082*
C20	1.1982 (5)	−0.4166 (3)	0.7354 (4)	0.0511 (11)
H20A	1.259959	−0.479196	0.771555	0.077*
H20B	1.189666	−0.414767	0.665274	0.077*
H20C	1.113228	−0.423124	0.768556	0.077*
C21	1.2548 (6)	−0.3115 (4)	0.8455 (3)	0.0591 (13)
H21A	1.314911	−0.373758	0.884614	0.089*
H21B	1.168157	−0.316529	0.875931	0.089*
H21C	1.286033	−0.243834	0.845790	0.089*
C22	0.8046 (5)	0.3260 (4)	0.6993 (4)	0.0523 (12)
H22	0.893664	0.296655	0.706652	0.063*
C23	0.7385 (8)	0.3501 (5)	0.7790 (4)	0.079 (2)
H23	0.782365	0.336256	0.841256	0.095*
C24	0.6099 (9)	0.3940 (5)	0.7685 (6)	0.090 (2)
H24	0.565521	0.411561	0.822806	0.108*
C25	0.5465 (7)	0.4121 (5)	0.6793 (6)	0.082 (2)
H25	0.457335	0.440900	0.671988	0.099*
C26	0.6109 (5)	0.3889 (4)	0.6011 (4)	0.0530 (12)
H26	0.566031	0.403181	0.539131	0.064*
C27	0.7403 (4)	0.3448 (3)	0.6094 (3)	0.0396 (9)
B1	1.1233 (4)	0.0039 (3)	0.7205 (3)	0.0280 (8)
C28A	0.6605 (9)	−0.3043 (9)	1.0238 (8)	0.130 (2)	0.651 (7)
H28A	0.596892	−0.270854	1.058283	0.156*	0.651 (7)
C29A	0.6224 (8)	−0.3591 (10)	0.9614 (8)	0.131 (2)	0.651 (7)
H29A	0.532755	−0.363189	0.953245	0.157*	0.651 (7)
C30A	0.7156 (11)	−0.4080 (9)	0.9109 (8)	0.1310 (19)	0.651 (7)
H30A	0.689547	−0.445526	0.868242	0.157*	0.651 (7)
C31A	0.8468 (10)	−0.4021 (9)	0.9228 (7)	0.131 (2)	0.651 (7)
H31A	0.910476	−0.435529	0.888276	0.157*	0.651 (7)
C32A	0.8849 (8)	−0.3473 (9)	0.9852 (8)	0.131 (2)	0.651 (7)
H32A	0.974616	−0.343194	0.993313	0.157*	0.651 (7)
C33A	0.7918 (10)	−0.2983 (9)	1.0357 (7)	0.130 (2)	0.651 (7)
C34A	0.8343 (14)	−0.2534 (13)	1.1104 (11)	0.138 (3)	0.651 (7)
H34A	0.928387	−0.250309	1.104726	0.208*	0.651 (7)
H34B	0.813592	−0.299724	1.178366	0.208*	0.651 (7)
H34C	0.789374	−0.179830	1.098200	0.208*	0.651 (7)
C32B	0.8687 (16)	−0.3485 (16)	0.9708 (14)	0.131 (2)	0.349 (7)
H32B	0.918915	−0.387646	0.932990	0.157*	0.349 (7)
C31B	0.9286 (15)	−0.2870 (17)	1.0167 (14)	0.131 (2)	0.349 (7)
H31B	1.019792	−0.284065	1.010301	0.157*	0.349 (7)
C30B	0.855 (2)	−0.2298 (15)	1.0720 (13)	0.1310 (19)	0.349 (7)
H30B	0.896040	−0.187712	1.103367	0.157*	0.349 (7)
C29B	0.722 (2)	−0.2341 (15)	1.0813 (13)	0.131 (2)	0.349 (7)
H29B	0.671411	−0.194939	1.119123	0.157*	0.349 (7)
C28B	0.6617 (14)	−0.2956 (16)	1.0354 (15)	0.131 (2)	0.349 (7)
H28B	0.570532	−0.298518	1.041813	0.157*	0.349 (7)
C33B	0.7352 (16)	−0.3528 (15)	0.9801 (15)	0.131 (2)	0.349 (7)
C34B	0.670 (2)	−0.400 (3)	0.918 (2)	0.1310 (19)	0.349 (7)
H34D	0.733096	−0.422222	0.872577	0.196*	0.349 (7)
H34E	0.601558	−0.346367	0.878413	0.196*	0.349 (7)
H34F	0.631525	−0.463900	0.961634	0.196*	0.349 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0274 (3)	0.0293 (3)	0.0345 (3)	−0.0026 (2)	−0.0021 (2)	−0.0122 (2)
S1	0.0287 (5)	0.0258 (4)	0.0327 (5)	−0.0066 (3)	−0.0006 (3)	−0.0088 (3)
S2	0.0226 (4)	0.0352 (5)	0.0284 (4)	−0.0063 (3)	0.0010 (3)	−0.0105 (4)
S3	0.0292 (5)	0.0278 (4)	0.0314 (5)	−0.0025 (4)	−0.0023 (3)	−0.0085 (3)
O1	0.056 (2)	0.0390 (16)	0.0530 (19)	0.0044 (14)	0.0024 (15)	−0.0202 (14)
C1	0.033 (2)	0.048 (2)	0.036 (2)	−0.0088 (18)	−0.0013 (16)	−0.0134 (18)
C2	0.038 (2)	0.058 (3)	0.040 (2)	−0.003 (2)	−0.0113 (18)	−0.013 (2)
C3	0.052 (3)	0.065 (3)	0.035 (2)	0.005 (2)	−0.0146 (19)	−0.017 (2)
C4	0.048 (3)	0.069 (3)	0.030 (2)	0.005 (2)	−0.0003 (18)	−0.016 (2)
C5	0.032 (2)	0.051 (2)	0.032 (2)	0.0002 (18)	0.0003 (16)	−0.0140 (18)
C6	0.0310 (19)	0.0326 (19)	0.0307 (18)	−0.0032 (15)	−0.0022 (15)	−0.0108 (15)
C7	0.034 (2)	0.0335 (19)	0.0322 (19)	−0.0067 (16)	−0.0050 (15)	−0.0123 (15)
C8	0.035 (2)	0.0255 (18)	0.051 (2)	−0.0087 (16)	−0.0004 (18)	−0.0114 (17)
C9	0.067 (3)	0.036 (2)	0.056 (3)	−0.015 (2)	−0.001 (2)	−0.016 (2)
C10	0.066 (3)	0.036 (2)	0.050 (3)	−0.019 (2)	0.003 (2)	−0.0062 (19)
C11	0.038 (3)	0.050 (3)	0.093 (4)	−0.020 (2)	0.010 (3)	−0.018 (3)
C12	0.0255 (18)	0.039 (2)	0.0283 (18)	−0.0028 (15)	−0.0017 (14)	−0.0128 (15)
C13	0.0220 (18)	0.041 (2)	0.037 (2)	−0.0089 (15)	0.0047 (14)	−0.0143 (16)
C14	0.046 (3)	0.047 (3)	0.093 (4)	−0.022 (2)	0.021 (3)	−0.018 (3)
C15	0.040 (3)	0.068 (3)	0.081 (4)	−0.022 (2)	0.026 (2)	−0.046 (3)
C16	0.026 (2)	0.142 (6)	0.045 (3)	−0.022 (3)	−0.0002 (19)	−0.015 (3)
C17	0.0275 (18)	0.0262 (17)	0.0316 (18)	−0.0042 (14)	−0.0004 (14)	−0.0090 (14)
C18	0.040 (2)	0.0261 (18)	0.042 (2)	0.0016 (16)	−0.0097 (17)	−0.0073 (16)
C19	0.035 (2)	0.045 (3)	0.079 (4)	0.007 (2)	−0.007 (2)	−0.015 (2)
C20	0.056 (3)	0.031 (2)	0.061 (3)	−0.001 (2)	−0.012 (2)	−0.008 (2)
C21	0.077 (4)	0.050 (3)	0.043 (3)	0.006 (3)	−0.022 (2)	−0.007 (2)
C22	0.062 (3)	0.037 (2)	0.059 (3)	−0.011 (2)	−0.004 (2)	−0.014 (2)
C23	0.138 (7)	0.056 (3)	0.047 (3)	−0.034 (4)	0.006 (4)	−0.014 (3)
C24	0.124 (7)	0.060 (4)	0.091 (5)	−0.021 (4)	0.062 (5)	−0.033 (4)
C25	0.068 (4)	0.059 (4)	0.116 (6)	−0.008 (3)	0.035 (4)	−0.028 (4)
C26	0.042 (3)	0.044 (3)	0.075 (3)	−0.002 (2)	0.001 (2)	−0.024 (2)
C27	0.040 (2)	0.0289 (19)	0.052 (2)	−0.0050 (17)	0.0057 (19)	−0.0156 (18)
B1	0.026 (2)	0.031 (2)	0.0269 (19)	−0.0049 (16)	−0.0004 (15)	−0.0100 (16)
C28A	0.143 (4)	0.123 (4)	0.104 (4)	−0.015 (4)	0.005 (3)	−0.008 (3)
C29A	0.142 (4)	0.124 (4)	0.105 (4)	−0.016 (4)	0.003 (3)	−0.007 (3)
C30A	0.143 (4)	0.124 (4)	0.106 (4)	−0.016 (4)	0.003 (3)	−0.010 (3)
C31A	0.144 (4)	0.125 (4)	0.105 (4)	−0.015 (4)	0.006 (3)	−0.012 (3)
C32A	0.144 (4)	0.125 (4)	0.106 (4)	−0.017 (4)	0.005 (3)	−0.011 (3)
C33A	0.146 (4)	0.123 (4)	0.103 (4)	−0.018 (4)	0.004 (3)	−0.012 (3)
C34A	0.162 (6)	0.128 (5)	0.110 (5)	−0.024 (5)	−0.003 (5)	−0.015 (4)
C32B	0.141 (5)	0.125 (5)	0.107 (4)	−0.016 (4)	0.003 (4)	−0.009 (3)
C31B	0.142 (5)	0.124 (4)	0.107 (4)	−0.016 (4)	0.004 (4)	−0.010 (3)
C30B	0.143 (4)	0.124 (4)	0.106 (4)	−0.016 (4)	0.003 (3)	−0.010 (3)
C29B	0.142 (5)	0.124 (4)	0.106 (4)	−0.015 (4)	0.003 (4)	−0.008 (3)
C28B	0.141 (5)	0.124 (5)	0.106 (4)	−0.015 (4)	0.003 (4)	−0.007 (3)
C33B	0.142 (5)	0.124 (5)	0.106 (4)	−0.016 (4)	0.002 (4)	−0.008 (3)
C34B	0.143 (4)	0.124 (4)	0.106 (4)	−0.016 (4)	0.003 (3)	−0.010 (3)

Geometric parameters (Å, º)

Fe1—O1	1.857 (3)	C17—B1	1.649 (5)
Fe1—S1	2.3834 (12)	C18—C19	1.515 (6)
Fe1—S2	2.3968 (12)	C18—C20	1.525 (6)
Fe1—S3^i	2.4475 (13)	C18—C21	1.526 (6)
S1—C7	1.811 (4)	C19—H19A	0.9800
S1—C8	1.857 (4)	C19—H19B	0.9800
S2—C12	1.812 (4)	C19—H19C	0.9800
S2—C13	1.865 (4)	C20—H20A	0.9800
S3—C17	1.841 (4)	C20—H20B	0.9800
S3—C18	1.872 (4)	C20—H20C	0.9800
O1—C27	1.335 (5)	C21—H21A	0.9800
C1—H1	0.9500	C21—H21B	0.9800
C1—C2	1.380 (5)	C21—H21C	0.9800
C1—C6	1.401 (5)	C22—H22	0.9500
C2—H2	0.9500	C22—C23	1.391 (8)
C2—C3	1.377 (6)	C22—C27	1.378 (6)
C3—H3	0.9500	C23—H23	0.9500
C3—C4	1.373 (7)	C23—C24	1.377 (10)
C4—H4	0.9500	C24—H24	0.9500
C4—C5	1.390 (6)	C24—C25	1.368 (10)
C5—H5	0.9500	C25—H25	0.9500
C5—C6	1.396 (5)	C25—C26	1.359 (8)
C6—B1	1.634 (5)	C26—H26	0.9500
C7—H7A	0.9900	C26—C27	1.386 (6)
C7—H7B	0.9900	C28A—H28A	0.9500
C7—B1	1.662 (5)	C28A—C29A	1.3900
C8—C9	1.515 (6)	C28A—C33A	1.3900
C8—C10	1.502 (6)	C29A—H29A	0.9500
C8—C11	1.535 (6)	C29A—C30A	1.3900
C9—H9A	0.9800	C30A—H30A	0.9500
C9—H9B	0.9800	C30A—C31A	1.3900
C9—H9C	0.9800	C31A—H31A	0.9500
C10—H10A	0.9800	C31A—C32A	1.3900
C10—H10B	0.9800	C32A—H32A	0.9500
C10—H10C	0.9800	C32A—C33A	1.3900
C11—H11A	0.9800	C33A—C34A	1.458 (14)
C11—H11B	0.9800	C34A—H34A	0.9800
C11—H11C	0.9800	C34A—H34B	0.9800
C12—H12A	0.9900	C34A—H34C	0.9800
C12—H12B	0.9900	C32B—H32B	0.9500
C12—B1	1.639 (5)	C32B—C31B	1.3900
C13—C14	1.514 (6)	C32B—C33B	1.3900
C13—C15	1.511 (6)	C31B—H31B	0.9500
C13—C16	1.499 (6)	C31B—C30B	1.3900
C14—H14A	0.9800	C30B—H30B	0.9500
C14—H14B	0.9800	C30B—C29B	1.3900
C14—H14C	0.9800	C29B—H29B	0.9500
C15—H15A	0.9800	C29B—C28B	1.3900
C15—H15B	0.9800	C28B—H28B	0.9500
C15—H15C	0.9800	C28B—C33B	1.3900
C16—H16A	0.9800	C33B—C34B	1.441 (17)
C16—H16B	0.9800	C34B—H34D	0.9800
C16—H16C	0.9800	C34B—H34E	0.9800
C17—H17A	0.9900	C34B—H34F	0.9800
C17—H17B	0.9900
S1—Fe1—S2	93.03 (4)	B1—C17—H17A	107.7
S1—Fe1—S3^i	103.51 (4)	B1—C17—H17B	107.7
S2—Fe1—S3^i	109.35 (4)	C19—C18—S3	111.6 (3)
O1—Fe1—S1	116.06 (11)	C19—C18—C20	110.5 (4)
O1—Fe1—S2	116.61 (11)	C19—C18—C21	111.5 (4)
O1—Fe1—S3^i	115.48 (10)	C20—C18—S3	104.9 (3)
C7—S1—Fe1	111.05 (13)	C20—C18—C21	109.9 (4)
C7—S1—C8	106.23 (18)	C21—C18—S3	108.2 (3)
C8—S1—Fe1	111.75 (13)	C18—C19—H19A	109.5
C12—S2—Fe1	111.77 (13)	C18—C19—H19B	109.5
C12—S2—C13	104.97 (17)	C18—C19—H19C	109.5
C13—S2—Fe1	114.64 (13)	H19A—C19—H19B	109.5
C17—S3—Fe1^i	102.94 (12)	H19A—C19—H19C	109.5
C17—S3—C18	108.29 (17)	H19B—C19—H19C	109.5
C18—S3—Fe1^i	107.77 (13)	C18—C20—H20A	109.5
C27—O1—Fe1	137.2 (3)	C18—C20—H20B	109.5
C2—C1—H1	118.4	C18—C20—H20C	109.5
C2—C1—C6	123.2 (4)	H20A—C20—H20B	109.5
C6—C1—H1	118.4	H20A—C20—H20C	109.5
C1—C2—H2	120.2	H20B—C20—H20C	109.5
C3—C2—C1	119.6 (4)	C18—C21—H21A	109.5
C3—C2—H2	120.2	C18—C21—H21B	109.5
C2—C3—H3	120.4	C18—C21—H21C	109.5
C4—C3—C2	119.1 (4)	H21A—C21—H21B	109.5
C4—C3—H3	120.4	H21A—C21—H21C	109.5
C3—C4—H4	119.5	H21B—C21—H21C	109.5
C3—C4—C5	121.0 (4)	C23—C22—H22	120.2
C5—C4—H4	119.5	C27—C22—H22	120.2
C4—C5—H5	119.2	C27—C22—C23	119.6 (5)
C4—C5—C6	121.5 (4)	C22—C23—H23	119.7
C6—C5—H5	119.2	C24—C23—C22	120.6 (6)
C1—C6—B1	119.9 (3)	C24—C23—H23	119.7
C5—C6—C1	115.5 (3)	C23—C24—H24	120.3
C5—C6—B1	124.6 (3)	C25—C24—C23	119.5 (6)
S1—C7—H7A	108.5	C25—C24—H24	120.3
S1—C7—H7B	108.5	C24—C25—H25	119.9
H7A—C7—H7B	107.5	C26—C25—C24	120.2 (6)
B1—C7—S1	115.1 (2)	C26—C25—H25	119.9
B1—C7—H7A	108.5	C25—C26—H26	119.2
B1—C7—H7B	108.5	C25—C26—C27	121.6 (6)
C9—C8—S1	111.5 (3)	C27—C26—H26	119.2
C9—C8—C11	111.3 (4)	O1—C27—C22	123.0 (4)
C10—C8—S1	105.4 (3)	O1—C27—C26	118.5 (4)
C10—C8—C9	111.4 (4)	C22—C27—C26	118.5 (4)
C10—C8—C11	110.1 (4)	C6—B1—C7	104.0 (3)
C11—C8—S1	106.9 (3)	C6—B1—C12	109.3 (3)
C8—C9—H9A	109.5	C6—B1—C17	111.9 (3)
C8—C9—H9B	109.5	C12—B1—C7	111.6 (3)
C8—C9—H9C	109.5	C12—B1—C17	112.2 (3)
H9A—C9—H9B	109.5	C17—B1—C7	107.6 (3)
H9A—C9—H9C	109.5	C29A—C28A—H28A	120.0
H9B—C9—H9C	109.5	C29A—C28A—C33A	120.0
C8—C10—H10A	109.5	C33A—C28A—H28A	120.0
C8—C10—H10B	109.5	C28A—C29A—H29A	120.0
C8—C10—H10C	109.5	C30A—C29A—C28A	120.0
H10A—C10—H10B	109.5	C30A—C29A—H29A	120.0
H10A—C10—H10C	109.5	C29A—C30A—H30A	120.0
H10B—C10—H10C	109.5	C31A—C30A—C29A	120.0
C8—C11—H11A	109.5	C31A—C30A—H30A	120.0
C8—C11—H11B	109.5	C30A—C31A—H31A	120.0
C8—C11—H11C	109.5	C30A—C31A—C32A	120.0
H11A—C11—H11B	109.5	C32A—C31A—H31A	120.0
H11A—C11—H11C	109.5	C31A—C32A—H32A	120.0
H11B—C11—H11C	109.5	C33A—C32A—C31A	120.0
S2—C12—H12A	108.6	C33A—C32A—H32A	120.0
S2—C12—H12B	108.6	C28A—C33A—C34A	120.6 (7)
H12A—C12—H12B	107.6	C32A—C33A—C28A	120.0
B1—C12—S2	114.8 (2)	C32A—C33A—C34A	119.0 (7)
B1—C12—H12A	108.6	C33A—C34A—H34A	109.5
B1—C12—H12B	108.6	C33A—C34A—H34B	109.5
C14—C13—S2	107.7 (3)	C33A—C34A—H34C	109.5
C15—C13—S2	110.5 (3)	H34A—C34A—H34B	109.5
C15—C13—C14	110.5 (4)	H34A—C34A—H34C	109.5
C16—C13—S2	106.8 (3)	H34B—C34A—H34C	109.5
C16—C13—C14	110.6 (4)	C31B—C32B—H32B	120.0
C16—C13—C15	110.6 (4)	C31B—C32B—C33B	120.0
C13—C14—H14A	109.5	C33B—C32B—H32B	120.0
C13—C14—H14B	109.5	C32B—C31B—H31B	120.0
C13—C14—H14C	109.5	C32B—C31B—C30B	120.0
H14A—C14—H14B	109.5	C30B—C31B—H31B	120.0
H14A—C14—H14C	109.5	C31B—C30B—H30B	120.0
H14B—C14—H14C	109.5	C29B—C30B—C31B	120.0
C13—C15—H15A	109.5	C29B—C30B—H30B	120.0
C13—C15—H15B	109.5	C30B—C29B—H29B	120.0
C13—C15—H15C	109.5	C30B—C29B—C28B	120.0
H15A—C15—H15B	109.5	C28B—C29B—H29B	120.0
H15A—C15—H15C	109.5	C29B—C28B—H28B	120.0
H15B—C15—H15C	109.5	C33B—C28B—C29B	120.0
C13—C16—H16A	109.5	C33B—C28B—H28B	120.0
C13—C16—H16B	109.5	C32B—C33B—C34B	119.7 (8)
C13—C16—H16C	109.5	C28B—C33B—C32B	120.0
H16A—C16—H16B	109.5	C28B—C33B—C34B	119.4 (8)
H16A—C16—H16C	109.5	C33B—C34B—H34D	109.5
H16B—C16—H16C	109.5	C33B—C34B—H34E	109.5
S3—C17—H17A	107.7	C33B—C34B—H34F	109.5
S3—C17—H17B	107.7	H34D—C34B—H34E	109.5
H17A—C17—H17B	107.1	H34D—C34B—H34F	109.5
B1—C17—S3	118.3 (2)	H34E—C34B—H34F	109.5
Fe1—S1—C7—B1	62.5 (3)	C5—C6—B1—C17	−126.7 (4)
Fe1—S1—C8—C9	72.6 (3)	C6—C1—C2—C3	0.6 (7)
Fe1—S1—C8—C10	−48.5 (3)	C7—S1—C8—C9	−48.7 (4)
Fe1—S1—C8—C11	−165.6 (3)	C7—S1—C8—C10	−169.7 (3)
Fe1—S2—C12—B1	−61.6 (3)	C7—S1—C8—C11	73.2 (4)
Fe1—S2—C13—C14	167.4 (3)	C8—S1—C7—B1	−175.8 (3)
Fe1—S2—C13—C15	−71.8 (3)	C12—S2—C13—C14	−69.5 (3)
Fe1—S2—C13—C16	48.6 (4)	C12—S2—C13—C15	51.3 (4)
Fe1^i—S3—C17—B1	141.1 (2)	C12—S2—C13—C16	171.7 (4)
Fe1^i—S3—C18—C19	58.7 (3)	C13—S2—C12—B1	173.6 (3)
Fe1^i—S3—C18—C20	−61.0 (3)	C17—S3—C18—C19	−52.0 (3)
Fe1^i—S3—C18—C21	−178.3 (3)	C17—S3—C18—C20	−171.7 (3)
Fe1—O1—C27—C22	51.3 (6)	C17—S3—C18—C21	71.0 (3)
Fe1—O1—C27—C26	−129.2 (4)	C18—S3—C17—B1	−104.9 (3)
S1—Fe1—O1—C27	−85.7 (4)	C22—C23—C24—C25	1.1 (9)
S1—C7—B1—C6	168.3 (3)	C23—C22—C27—O1	−179.7 (4)
S1—C7—B1—C12	−74.0 (4)	C23—C22—C27—C26	0.8 (7)
S1—C7—B1—C17	49.5 (4)	C23—C24—C25—C26	−1.3 (9)
S2—Fe1—O1—C27	22.4 (5)	C24—C25—C26—C27	1.2 (9)
S2—C12—B1—C6	−172.5 (2)	C25—C26—C27—O1	179.5 (5)
S2—C12—B1—C7	73.0 (3)	C25—C26—C27—C22	−0.9 (7)
S2—C12—B1—C17	−47.8 (4)	C27—C22—C23—C24	−0.9 (8)
S3^i—Fe1—O1—C27	152.9 (4)	C28A—C29A—C30A—C31A	0.0
S3—C17—B1—C6	82.4 (3)	C29A—C28A—C33A—C32A	0.0
S3—C17—B1—C7	−164.0 (2)	C29A—C28A—C33A—C34A	−172.2 (11)
S3—C17—B1—C12	−40.9 (4)	C29A—C30A—C31A—C32A	0.0
C1—C2—C3—C4	−0.5 (7)	C30A—C31A—C32A—C33A	0.0
C1—C6—B1—C7	−61.6 (4)	C31A—C32A—C33A—C28A	0.0
C1—C6—B1—C12	179.1 (3)	C31A—C32A—C33A—C34A	172.3 (11)
C1—C6—B1—C17	54.3 (5)	C33A—C28A—C29A—C30A	0.0
C2—C1—C6—C5	0.5 (6)	C32B—C31B—C30B—C29B	0.0
C2—C1—C6—B1	179.7 (4)	C31B—C32B—C33B—C28B	0.0
C2—C3—C4—C5	−0.8 (8)	C31B—C32B—C33B—C34B	169 (2)
C3—C4—C5—C6	2.0 (7)	C31B—C30B—C29B—C28B	0.0
C4—C5—C6—C1	−1.8 (6)	C30B—C29B—C28B—C33B	0.0
C4—C5—C6—B1	179.1 (4)	C29B—C28B—C33B—C32B	0.0
C5—C6—B1—C7	117.5 (4)	C29B—C28B—C33B—C34B	−169 (2)
C5—C6—B1—C12	−1.8 (5)	C33B—C32B—C31B—C30B	0.0

Symmetry code: (i) −x+2, −y, −z+1.

bis{µ-tris[(tert-butylsulfanyl)methyl](2-oxidophenolato)borato-κO,O',S,S':O'}dicobalt(II) (5)

Crystal data

[Co2(C21H37BO2S3)2]	F(000) = 1036
Mr = 974.85	Dx = 1.263 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.409 (4) Å	Cell parameters from 2455 reflections
b = 9.494 (2) Å	θ = 2.4–21.0°
c = 18.745 (5) Å	µ = 0.93 mm^−1
β = 90.938 (4)°	T = 200 K
V = 2564.0 (11) Å^3	Needle, green
Z = 2	0.14 × 0.09 × 0.08 mm

Data collection

Bruker APEXII CCD diffractometer	5489 independent reflections
Radiation source: sealed-tube	3361 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.089
Detector resolution: 8.33 pixels mm^-1	θmax = 26.8°, θmin = 1.8°
φ and ω scans	h = −18→18
Absorption correction: multi-scan (APEX2; Bruker, 2007)	k = −12→12
Tmin = 0.635, Tmax = 0.745	l = −23→23
28200 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.047	H-atom parameters constrained
wR(F^2) = 0.112	w = 1/[σ^2(Fo^2) + (0.0441P)^2 + 0.6685P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max < 0.001
5489 reflections	Δρmax = 0.41 e Å^−3
272 parameters	Δρmin = −0.35 e Å^−3
35 restraints

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.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Co1	1.06446 (3)	0.52936 (5)	1.06451 (2)	0.03513 (14)
S2	0.85689 (6)	0.28914 (9)	0.86910 (4)	0.0365 (2)
S3	0.57208 (6)	0.54967 (10)	0.88308 (5)	0.0478 (3)
O1	0.80143 (15)	0.5617 (2)	0.93770 (11)	0.0358 (5)
O2	0.94820 (16)	0.5961 (2)	1.01995 (11)	0.0435 (6)
C6	0.7613 (2)	0.3999 (4)	0.83631 (17)	0.0392 (8)
H6A	0.758820	0.393587	0.783600	0.047*
H6B	0.702401	0.360764	0.854246	0.047*
C7	0.8054 (3)	0.1546 (4)	0.92742 (18)	0.0443 (9)
C8	0.8882 (3)	0.0695 (4)	0.9543 (2)	0.0628 (12)
H8A	0.866751	−0.005417	0.986004	0.094*
H8B	0.931086	0.131440	0.980585	0.094*
H8C	0.920092	0.027700	0.913691	0.094*
C9	0.7394 (3)	0.0625 (4)	0.8830 (2)	0.0732 (14)
H9A	0.715000	−0.013227	0.912886	0.110*
H9B	0.772966	0.021550	0.842949	0.110*
H9C	0.687820	0.120043	0.864629	0.110*
C10	0.7552 (3)	0.2221 (5)	0.9891 (2)	0.0649 (12)
H10A	0.730824	0.148544	1.020298	0.097*
H10B	0.703782	0.279789	0.970585	0.097*
H10C	0.798563	0.281788	1.016290	0.097*
C11	0.6676 (2)	0.6425 (4)	0.84372 (18)	0.0419 (9)
H11A	0.656719	0.649077	0.791548	0.050*
H11B	0.669747	0.739570	0.862986	0.050*
C12	0.4684 (2)	0.6589 (4)	0.8648 (2)	0.0496 (10)
C13	0.3900 (3)	0.5721 (5)	0.8960 (2)	0.0684 (13)
H13A	0.330892	0.621199	0.888099	0.103*
H13B	0.401076	0.559446	0.947298	0.103*
H13C	0.387606	0.479852	0.872588	0.103*
C14	0.4544 (3)	0.6803 (6)	0.7859 (2)	0.0786 (15)
H14A	0.395212	0.728595	0.776965	0.118*
H14B	0.453544	0.588613	0.761832	0.118*
H14C	0.505225	0.737496	0.767420	0.118*
C15	0.4769 (3)	0.7994 (5)	0.9029 (3)	0.0855 (16)
H15A	0.418728	0.851997	0.897105	0.128*
H15B	0.527831	0.853650	0.882454	0.128*
H15C	0.489599	0.783332	0.953784	0.128*
C16	0.7138 (2)	0.7332 (4)	1.00720 (17)	0.0401 (8)
H16	0.659835	0.722190	0.977950	0.048*
C17	0.7125 (3)	0.8231 (4)	1.06582 (18)	0.0460 (9)
H17	0.657899	0.875201	1.075724	0.055*
C18	0.7900 (3)	0.8372 (4)	1.10978 (19)	0.0472 (9)
H18	0.788262	0.897531	1.150161	0.057*
C19	0.8698 (3)	0.7633 (4)	1.09483 (18)	0.0456 (9)
H19	0.923210	0.773733	1.124732	0.055*
C20	0.8724 (2)	0.6743 (3)	1.03658 (16)	0.0353 (8)
C21	0.7940 (2)	0.6599 (3)	0.99163 (16)	0.0322 (7)
B1	0.7668 (3)	0.5674 (4)	0.85873 (19)	0.0345 (9)
S1	0.95275 (6)	0.55829 (10)	0.81592 (5)	0.0376 (3)	0.9417 (16)
C1	0.8446 (2)	0.6582 (4)	0.81605 (18)	0.0440 (9)	0.9417 (16)
H1A	0.854621	0.750232	0.839790	0.053*	0.9417 (16)
H1B	0.823044	0.675777	0.766428	0.053*	0.9417 (16)
C2	1.0490 (3)	0.6799 (4)	0.7989 (2)	0.0514 (10)	0.9417 (16)
C3	1.0388 (3)	0.7331 (6)	0.7226 (2)	0.0822 (17)	0.9417 (16)
H3A	1.038577	0.652933	0.689657	0.123*	0.9417 (16)
H3B	0.980326	0.785143	0.717210	0.123*	0.9417 (16)
H3C	1.090836	0.795538	0.711725	0.123*	0.9417 (16)
C4	1.0496 (4)	0.8009 (5)	0.8515 (3)	0.0910 (18)	0.9417 (16)
H4A	1.056191	0.763914	0.900140	0.137*	0.9417 (16)
H4B	1.101703	0.863737	0.841478	0.137*	0.9417 (16)
H4C	0.991193	0.853342	0.846963	0.137*	0.9417 (16)
C5	1.1365 (3)	0.5909 (5)	0.8076 (3)	0.0862 (17)	0.9417 (16)
H5A	1.134705	0.513342	0.773168	0.129*	0.9417 (16)
H5B	1.191159	0.649630	0.799196	0.129*	0.9417 (16)
H5C	1.139842	0.552624	0.856161	0.129*	0.9417 (16)
S1A	0.9497 (8)	0.6792 (15)	0.8660 (6)	0.0376 (3)	0.0583 (16)
C1A	0.8446 (2)	0.6582 (4)	0.81605 (18)	0.0440 (9)	0.0583 (16)
H1AA	0.818916	0.752331	0.804487	0.053*	0.0583 (16)
H1AB	0.858249	0.610181	0.770524	0.053*	0.0583 (16)
C2A	1.0490 (3)	0.6799 (4)	0.7989 (2)	0.0514 (10)	0.0583 (16)
C3A	1.034 (3)	0.814 (4)	0.756 (2)	0.0822 (17)	0.0583 (16)
H3AA	0.974833	0.807073	0.729602	0.123*	0.0583 (16)
H3AB	1.031909	0.894382	0.788706	0.123*	0.0583 (16)
H3AC	1.084720	0.825712	0.722801	0.123*	0.0583 (16)
C4A	1.032 (3)	0.549 (4)	0.754 (2)	0.0910 (18)	0.0583 (16)
H4AA	0.973122	0.559706	0.727297	0.137*	0.0583 (16)
H4AB	1.082713	0.537408	0.720497	0.137*	0.0583 (16)
H4AC	1.028412	0.466654	0.785103	0.137*	0.0583 (16)
C5A	1.1358 (11)	0.676 (7)	0.8417 (16)	0.0862 (17)	0.0583 (16)
H5AA	1.140038	0.586631	0.867434	0.129*	0.0583 (16)
H5AB	1.188939	0.685562	0.810038	0.129*	0.0583 (16)
H5AC	1.136128	0.754232	0.875944	0.129*	0.0583 (16)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0380 (3)	0.0350 (3)	0.0321 (2)	0.0048 (2)	−0.0095 (2)	−0.0009 (2)
S2	0.0434 (5)	0.0338 (5)	0.0322 (4)	0.0052 (4)	−0.0046 (4)	−0.0023 (4)
S3	0.0402 (5)	0.0490 (6)	0.0538 (6)	−0.0023 (5)	−0.0055 (4)	0.0057 (5)
O1	0.0399 (13)	0.0335 (13)	0.0336 (12)	0.0043 (10)	−0.0107 (10)	−0.0044 (10)
O2	0.0447 (15)	0.0465 (15)	0.0387 (13)	0.0141 (12)	−0.0161 (11)	−0.0091 (11)
C6	0.041 (2)	0.041 (2)	0.0357 (19)	0.0046 (16)	−0.0119 (16)	0.0008 (15)
C7	0.056 (2)	0.037 (2)	0.039 (2)	−0.0008 (18)	−0.0010 (18)	0.0019 (16)
C8	0.083 (3)	0.050 (3)	0.055 (3)	0.019 (2)	0.004 (2)	0.013 (2)
C9	0.098 (4)	0.050 (3)	0.071 (3)	−0.028 (3)	−0.019 (3)	0.008 (2)
C10	0.070 (3)	0.069 (3)	0.057 (3)	0.004 (2)	0.020 (2)	0.009 (2)
C11	0.040 (2)	0.043 (2)	0.042 (2)	0.0016 (17)	−0.0066 (16)	0.0020 (17)
C12	0.036 (2)	0.055 (3)	0.058 (2)	0.0031 (19)	0.0011 (19)	−0.003 (2)
C13	0.051 (3)	0.085 (3)	0.069 (3)	−0.003 (2)	0.009 (2)	−0.009 (3)
C14	0.056 (3)	0.109 (4)	0.071 (3)	0.029 (3)	−0.002 (2)	0.021 (3)
C15	0.061 (3)	0.067 (3)	0.129 (4)	0.013 (3)	0.006 (3)	−0.019 (3)
C16	0.037 (2)	0.045 (2)	0.0390 (19)	−0.0003 (17)	−0.0018 (16)	0.0016 (16)
C17	0.043 (2)	0.050 (2)	0.045 (2)	0.0063 (18)	0.0108 (18)	−0.0058 (18)
C18	0.056 (3)	0.046 (2)	0.040 (2)	0.0030 (19)	0.0022 (19)	−0.0092 (17)
C19	0.049 (2)	0.048 (2)	0.039 (2)	0.0038 (18)	−0.0104 (18)	−0.0093 (17)
C20	0.040 (2)	0.0347 (19)	0.0308 (17)	0.0052 (16)	−0.0031 (15)	0.0034 (15)
C21	0.037 (2)	0.0284 (18)	0.0308 (17)	−0.0001 (15)	−0.0010 (15)	0.0016 (14)
B1	0.039 (2)	0.034 (2)	0.030 (2)	0.0030 (18)	−0.0092 (17)	−0.0022 (16)
S1	0.0396 (5)	0.0395 (6)	0.0337 (5)	0.0009 (4)	−0.0019 (4)	0.0005 (4)
C1	0.044 (2)	0.044 (2)	0.044 (2)	0.0052 (17)	−0.0084 (17)	0.0079 (17)
C2	0.048 (2)	0.050 (2)	0.056 (2)	−0.0040 (19)	0.0086 (19)	0.0067 (19)
C3	0.079 (4)	0.098 (4)	0.069 (3)	−0.027 (3)	0.008 (3)	0.035 (3)
C4	0.086 (4)	0.084 (4)	0.103 (4)	−0.042 (3)	0.013 (3)	−0.028 (3)
C5	0.044 (3)	0.081 (4)	0.133 (5)	−0.002 (3)	0.001 (3)	0.020 (4)
S1A	0.0396 (5)	0.0395 (6)	0.0337 (5)	0.0009 (4)	−0.0019 (4)	0.0005 (4)
C1A	0.044 (2)	0.044 (2)	0.044 (2)	0.0052 (17)	−0.0084 (17)	0.0079 (17)
C2A	0.048 (2)	0.050 (2)	0.056 (2)	−0.0040 (19)	0.0086 (19)	0.0067 (19)
C3A	0.079 (4)	0.098 (4)	0.069 (3)	−0.027 (3)	0.008 (3)	0.035 (3)
C4A	0.086 (4)	0.084 (4)	0.103 (4)	−0.042 (3)	0.013 (3)	−0.028 (3)
C5A	0.044 (3)	0.081 (4)	0.133 (5)	−0.002 (3)	0.001 (3)	0.020 (4)

Geometric parameters (Å, º)

Co1—S2^i	2.3993 (10)	C16—C17	1.392 (5)
Co1—O1^i	2.118 (2)	C16—C21	1.383 (4)
Co1—O2^i	1.987 (2)	C17—H17	0.9500
Co1—O2	1.965 (2)	C17—C18	1.384 (5)
Co1—S1^i	2.4075 (11)	C18—H18	0.9500
Co1—S1A^i	2.381 (14)	C18—C19	1.379 (5)
S2—C6	1.831 (3)	C19—H19	0.9500
S2—C7	1.845 (4)	C19—C20	1.382 (4)
S3—C11	1.803 (4)	C20—C21	1.405 (4)
S3—C12	1.846 (4)	B1—C1	1.634 (5)
O1—C21	1.381 (4)	B1—C1A	1.634 (5)
O1—B1	1.555 (4)	S1—C1	1.824 (3)
O2—C20	1.361 (4)	S1—C2	1.836 (4)
C6—H6A	0.9900	C1—H1A	0.9900
C6—H6B	0.9900	C1—H1B	0.9900
C6—B1	1.646 (5)	C2—C3	1.523 (5)
C7—C8	1.520 (5)	C2—C4	1.513 (6)
C7—C9	1.529 (5)	C2—C5	1.524 (5)
C7—C10	1.516 (5)	C3—H3A	0.9800
C8—H8A	0.9800	C3—H3B	0.9800
C8—H8B	0.9800	C3—H3C	0.9800
C8—H8C	0.9800	C4—H4A	0.9800
C9—H9A	0.9800	C4—H4B	0.9800
C9—H9B	0.9800	C4—H4C	0.9800
C9—H9C	0.9800	C5—H5A	0.9800
C10—H10A	0.9800	C5—H5B	0.9800
C10—H10B	0.9800	C5—H5C	0.9800
C10—H10C	0.9800	S1A—C1A	1.778 (12)
C11—H11A	0.9900	S1A—C2A	1.920 (12)
C11—H11B	0.9900	C1A—H1AA	0.9900
C11—B1	1.618 (5)	C1A—H1AB	0.9900
C12—C13	1.522 (5)	C2A—C3A	1.514 (17)
C12—C14	1.504 (5)	C2A—C4A	1.517 (17)
C12—C15	1.517 (6)	C2A—C5A	1.475 (17)
C13—H13A	0.9800	C3A—H3AA	0.9800
C13—H13B	0.9800	C3A—H3AB	0.9800
C13—H13C	0.9800	C3A—H3AC	0.9800
C14—H14A	0.9800	C4A—H4AA	0.9800
C14—H14B	0.9800	C4A—H4AB	0.9800
C14—H14C	0.9800	C4A—H4AC	0.9800
C15—H15A	0.9800	C5A—H5AA	0.9800
C15—H15B	0.9800	C5A—H5AB	0.9800
C15—H15C	0.9800	C5A—H5AC	0.9800
C16—H16	0.9500
S2^i—Co1—S1^i	79.65 (4)	C18—C17—C16	120.5 (3)
O1^i—Co1—S2^i	83.10 (6)	C18—C17—H17	119.7
O1^i—Co1—S1^i	89.14 (6)	C17—C18—H18	120.1
O1^i—Co1—S1A^i	76.0 (3)	C19—C18—C17	119.8 (3)
O2—Co1—S2^i	112.40 (7)	C19—C18—H18	120.1
O2^i—Co1—S2^i	151.66 (8)	C18—C19—H19	119.8
O2—Co1—O1^i	153.55 (9)	C18—C19—C20	120.3 (3)
O2^i—Co1—O1^i	79.15 (8)	C20—C19—H19	119.8
O2—Co1—O2^i	77.77 (10)	O2—C20—C19	123.2 (3)
O2^i—Co1—S1^i	121.67 (8)	O2—C20—C21	116.7 (3)
O2—Co1—S1^i	114.03 (8)	C19—C20—C21	120.1 (3)
O2^i—Co1—S1A^i	86.0 (3)	O1—C21—C16	124.7 (3)
O2—Co1—S1A^i	114.9 (3)	O1—C21—C20	115.7 (3)
C6—S2—Co1^i	96.20 (11)	C16—C21—C20	119.4 (3)
C6—S2—C7	106.78 (17)	O1—B1—C6	102.9 (2)
C7—S2—Co1^i	112.41 (11)	O1—B1—C11	116.7 (3)
C11—S3—C12	105.71 (17)	O1—B1—C1	105.8 (3)
C21—O1—Co1^i	111.84 (18)	O1—B1—C1A	105.8 (3)
C21—O1—B1	130.2 (2)	C11—B1—C6	110.0 (3)
B1—O1—Co1^i	105.92 (18)	C11—B1—C1	107.1 (3)
Co1—O2—Co1^i	102.23 (10)	C11—B1—C1A	107.1 (3)
C20—O2—Co1	139.5 (2)	C1—B1—C6	114.6 (3)
C20—O2—Co1^i	116.49 (19)	C1A—B1—C6	114.6 (3)
S2—C6—H6A	108.3	C1—S1—Co1^i	94.45 (11)
S2—C6—H6B	108.3	C1—S1—C2	108.69 (18)
H6A—C6—H6B	107.4	C2—S1—Co1^i	117.94 (13)
B1—C6—S2	115.8 (2)	B1—C1—S1	108.6 (2)
B1—C6—H6A	108.3	B1—C1—H1A	110.0
B1—C6—H6B	108.3	B1—C1—H1B	110.0
C8—C7—S2	104.1 (3)	S1—C1—H1A	110.0
C8—C7—C9	110.8 (3)	S1—C1—H1B	110.0
C9—C7—S2	109.0 (3)	H1A—C1—H1B	108.4
C10—C7—S2	111.1 (3)	C3—C2—S1	108.1 (3)
C10—C7—C8	110.7 (3)	C3—C2—C5	110.6 (4)
C10—C7—C9	111.0 (3)	C4—C2—S1	111.1 (3)
C7—C8—H8A	109.5	C4—C2—C3	111.1 (4)
C7—C8—H8B	109.5	C4—C2—C5	110.8 (4)
C7—C8—H8C	109.5	C5—C2—S1	105.0 (3)
H8A—C8—H8B	109.5	C2—C3—H3A	109.5
H8A—C8—H8C	109.5	C2—C3—H3B	109.5
H8B—C8—H8C	109.5	C2—C3—H3C	109.5
C7—C9—H9A	109.5	H3A—C3—H3B	109.5
C7—C9—H9B	109.5	H3A—C3—H3C	109.5
C7—C9—H9C	109.5	H3B—C3—H3C	109.5
H9A—C9—H9B	109.5	C2—C4—H4A	109.5
H9A—C9—H9C	109.5	C2—C4—H4B	109.5
H9B—C9—H9C	109.5	C2—C4—H4C	109.5
C7—C10—H10A	109.5	H4A—C4—H4B	109.5
C7—C10—H10B	109.5	H4A—C4—H4C	109.5
C7—C10—H10C	109.5	H4B—C4—H4C	109.5
H10A—C10—H10B	109.5	C2—C5—H5A	109.5
H10A—C10—H10C	109.5	C2—C5—H5B	109.5
H10B—C10—H10C	109.5	C2—C5—H5C	109.5
S3—C11—H11A	109.0	H5A—C5—H5B	109.5
S3—C11—H11B	109.0	H5A—C5—H5C	109.5
H11A—C11—H11B	107.8	H5B—C5—H5C	109.5
B1—C11—S3	113.1 (2)	C1A—S1A—C2A	107.0 (6)
B1—C11—H11A	109.0	B1—C1A—S1A	112.7 (5)
B1—C11—H11B	109.0	B1—C1A—H1AA	109.0
C13—C12—S3	103.2 (3)	B1—C1A—H1AB	109.0
C14—C12—S3	110.7 (3)	S1A—C1A—H1AA	109.0
C14—C12—C13	111.2 (3)	S1A—C1A—H1AB	109.0
C14—C12—C15	110.7 (4)	H1AA—C1A—H1AB	107.8
C15—C12—S3	110.3 (3)	C3A—C2A—S1A	104.2 (11)
C15—C12—C13	110.5 (3)	C3A—C2A—C4A	111.7 (13)
C12—C13—H13A	109.5	C4A—C2A—S1A	104.1 (11)
C12—C13—H13B	109.5	C5A—C2A—S1A	106.2 (12)
C12—C13—H13C	109.5	C5A—C2A—C3A	114.9 (14)
H13A—C13—H13B	109.5	C5A—C2A—C4A	114.3 (13)
H13A—C13—H13C	109.5	C2A—C3A—H3AA	109.5
H13B—C13—H13C	109.5	C2A—C3A—H3AB	109.5
C12—C14—H14A	109.5	C2A—C3A—H3AC	109.5
C12—C14—H14B	109.5	H3AA—C3A—H3AB	109.5
C12—C14—H14C	109.5	H3AA—C3A—H3AC	109.5
H14A—C14—H14B	109.5	H3AB—C3A—H3AC	109.5
H14A—C14—H14C	109.5	C2A—C4A—H4AA	109.5
H14B—C14—H14C	109.5	C2A—C4A—H4AB	109.5
C12—C15—H15A	109.5	C2A—C4A—H4AC	109.5
C12—C15—H15B	109.5	H4AA—C4A—H4AB	109.5
C12—C15—H15C	109.5	H4AA—C4A—H4AC	109.5
H15A—C15—H15B	109.5	H4AB—C4A—H4AC	109.5
H15A—C15—H15C	109.5	C2A—C5A—H5AA	109.5
H15B—C15—H15C	109.5	C2A—C5A—H5AB	109.5
C17—C16—H16	120.1	C2A—C5A—H5AC	109.5
C21—C16—H16	120.1	H5AA—C5A—H5AB	109.5
C21—C16—C17	119.8 (3)	H5AA—C5A—H5AC	109.5
C16—C17—H17	119.7	H5AB—C5A—H5AC	109.5
Co1^i—S2—C6—B1	2.7 (3)	C6—S2—C7—C9	63.3 (3)
Co1^i—S2—C7—C8	−74.2 (2)	C6—S2—C7—C10	−59.3 (3)
Co1^i—S2—C7—C9	167.6 (2)	C6—B1—C1—S1	−46.1 (3)
Co1^i—S2—C7—C10	45.0 (3)	C6—B1—C1A—S1A	−98.2 (6)
Co1^i—O1—C21—C16	−178.0 (3)	C7—S2—C6—B1	118.4 (3)
Co1^i—O1—C21—C20	−3.8 (3)	C11—S3—C12—C13	177.4 (2)
Co1^i—O1—B1—C6	63.4 (3)	C11—S3—C12—C14	58.3 (3)
Co1^i—O1—B1—C11	−176.0 (2)	C11—S3—C12—C15	−64.5 (3)
Co1^i—O1—B1—C1	−57.1 (3)	C11—B1—C1—S1	−168.4 (2)
Co1^i—O1—B1—C1A	−57.1 (3)	C11—B1—C1A—S1A	139.5 (5)
Co1—O2—C20—C19	16.7 (5)	C12—S3—C11—B1	176.2 (2)
Co1^i—O2—C20—C19	178.2 (3)	C16—C17—C18—C19	1.0 (6)
Co1—O2—C20—C21	−162.5 (2)	C17—C16—C21—O1	175.8 (3)
Co1^i—O2—C20—C21	−1.1 (4)	C17—C16—C21—C20	1.8 (5)
Co1^i—S1—C1—B1	−38.0 (2)	C17—C18—C19—C20	−0.6 (6)
Co1^i—S1—C2—C3	−173.6 (3)	C18—C19—C20—O2	−178.4 (3)
Co1^i—S1—C2—C4	−51.5 (3)	C18—C19—C20—C21	0.8 (5)
Co1^i—S1—C2—C5	68.4 (3)	C19—C20—C21—O1	−175.9 (3)
Co1^i—S1A—C1A—B1	26.9 (6)	C19—C20—C21—C16	−1.4 (5)
S2—C6—B1—O1	−40.8 (3)	C21—O1—B1—C6	−158.2 (3)
S2—C6—B1—C11	−165.8 (2)	C21—O1—B1—C11	−37.7 (5)
S2—C6—B1—C1	73.5 (3)	C21—O1—B1—C1	81.3 (4)
S2—C6—B1—C1A	73.5 (3)	C21—O1—B1—C1A	81.3 (4)
S3—C11—B1—O1	−65.0 (3)	C21—C16—C17—C18	−1.6 (5)
S3—C11—B1—C6	51.7 (3)	B1—O1—C21—C16	45.5 (5)
S3—C11—B1—C1	176.7 (2)	B1—O1—C21—C20	−140.3 (3)
S3—C11—B1—C1A	176.7 (2)	C1—S1—C2—C3	−67.8 (3)
O1—B1—C1—S1	66.4 (3)	C1—S1—C2—C4	54.3 (4)
O1—B1—C1A—S1A	14.4 (6)	C1—S1—C2—C5	174.1 (3)
O2—C20—C21—O1	3.3 (4)	C2—S1—C1—B1	−159.4 (2)
O2—C20—C21—C16	177.9 (3)	C2A—S1A—C1A—B1	146.3 (5)
C6—S2—C7—C8	−178.4 (2)

Symmetry code: (i) −x+2, −y+1, −z+2.