A molybdenum tris­(di­thiol­ene) complex coordinates to three bound cobalt centers in three different ways

Nguyen, N.; Lough, A.J.; Fekl, U.

doi:10.1107/S2056989019010363

A molybdenum tris(dithiolene) complex coordinates to three bound cobalt centers in three different ways

N. Nguyen, A. J. Lough and U. Fekl

A molybdenum tris(dithiolene) complex acts as a ligand towards three Co(CO)₂ units.

Keywords: crystal structure; ligand; dithiolene; metalloligand.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989019010363/zl2758sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989019010363/zl2758Isup3.hkl Contains datablock I

CCDC reference: 1941888

checkCIF report

Key indicators

Structure: I

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.007 Å
Disorder in main residue
R factor = 0.045
wR factor = 0.112
Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT480_ALERT_4_C Long H...A H-Bond Reported H17A     ..F11      .       2.62 Ang.
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).          7 Note
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on       Mo1       1.30 eA-3
PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on       Co3       1.19 eA-3
PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on       Co1       1.07 eA-3
PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on       Co2       1.05 eA-3
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density.          0 Info

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         14 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         14 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large       5.18 Why ?
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          2 Report
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co3      --C14      .        6.7 s.u.
PLAT242_ALERT_2_G Low    'MainMol' Ueq as Compared to Neighbors of         C3 Check
PLAT242_ALERT_2_G Low    'MainMol' Ueq as Compared to Neighbors of         C4 Check
PLAT242_ALERT_2_G Low    'MainMol' Ueq as Compared to Neighbors of         C7 Check
PLAT242_ALERT_2_G Low    'MainMol' Ueq as Compared to Neighbors of         C8 Check
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        13% Note
PLAT434_ALERT_2_G Short Inter HL..HL Contact F6       ..F6               2.75 Ang.
                                                1-x,y,1/2-z  =      2_655 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Co1       (III)     .       2.27 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Co2       (III)     .       2.61 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        210 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         80 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   8 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  17 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 2002); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

(µ₃-Benzene-1,2-dithiolato)hexacarbonylbis(µ₃-1,1,1,4,4,4-hexafluorobut-2-ene-2,3-dithiolato)tricobaltmolybdenum top

Crystal data top

[Co₃Mo(C₄F₆S₂)₂(C₆H₄S₂)(CO)₆]	F(000) = 3992
M_r = 1033.32	D_x = 2.198 Mg m⁻³
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 22.7465 (5) Å	Cell parameters from 21250 reflections
b = 12.8779 (5) Å	θ = 3.0–27.5°
c = 23.6033 (6) Å	µ = 2.47 mm⁻¹
β = 115.3840 (16)°	T = 150 K
V = 6246.5 (3) Å³	Needle, dark red
Z = 8	0.32 × 0.12 × 0.10 mm

Data collection top

Nonius KappaCCD diffractometer	7102 independent reflections
Radiation source: fine-focus sealed tube	5019 reflections with I > 2σ(I)
Detector resolution: 9 pixels mm^-1	R_int = 0.046
φ scans and ω scans with κ offsets	θ_max = 27.5°, θ_min = 3.0°
Absorption correction: multi-scan (SORTAV; Blessing, 1995)	h = −29→29
T_min = 0.686, T_max = 0.798	k = −16→16
21250 measured reflections	l = −30→30

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)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.112	H-atom parameters constrained
S = 1.07	w = 1/[σ²(F_o²) + (0.054P)² + 5.1797P] where P = (F_o² + 2F_c²)/3
7102 reflections	(Δ/σ)_max = 0.001
489 parameters	Δρ_max = 1.09 e Å⁻³
210 restraints	Δρ_min = −0.74 e Å⁻³

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Mo1	0.37011 (2)	0.67610 (3)	0.12477 (2)	0.02586 (11)
Co1	0.32882 (3)	0.85549 (5)	0.15702 (3)	0.03548 (16)
Co2	0.33267 (3)	0.47117 (5)	0.13309 (3)	0.03083 (16)
Co3	0.45749 (3)	0.63936 (5)	0.08184 (3)	0.02962 (15)
S1	0.32447 (5)	0.82941 (9)	0.06212 (5)	0.0297 (2)
S2	0.36985 (5)	0.72385 (9)	0.22479 (5)	0.0331 (3)
S3	0.26312 (5)	0.60667 (9)	0.10435 (5)	0.0296 (2)
S4	0.45637 (5)	0.54398 (9)	0.16042 (5)	0.0301 (2)
S5	0.35447 (5)	0.58534 (9)	0.02990 (5)	0.0295 (2)
S6	0.47364 (5)	0.76648 (9)	0.15395 (5)	0.0307 (3)
F1	0.26591 (12)	0.4072 (2)	−0.02994 (12)	0.0493 (7)
F2	0.35969 (14)	0.3736 (2)	−0.02658 (12)	0.0484 (7)
F3	0.32346 (13)	0.2830 (2)	0.02808 (12)	0.0456 (7)
F4	0.41197 (15)	0.2522 (2)	0.14259 (14)	0.0581 (8)
F5	0.46739 (15)	0.3033 (2)	0.09356 (15)	0.0588 (8)
F6	0.49947 (14)	0.3377 (2)	0.19160 (14)	0.0635 (9)
F7	0.2282 (2)	0.7313 (7)	0.2705 (2)	0.074 (2)	0.703 (7)
F8	0.3246 (3)	0.7860 (5)	0.3117 (3)	0.0698 (18)	0.703 (7)
F9	0.3064 (4)	0.6287 (4)	0.3225 (2)	0.0766 (19)	0.703 (7)
F7A	0.2573 (8)	0.7953 (11)	0.2754 (6)	0.072 (4)	0.297 (7)
F8A	0.3435 (5)	0.7165 (15)	0.3305 (4)	0.063 (3)	0.297 (7)
F9A	0.2537 (7)	0.6372 (10)	0.2967 (5)	0.063 (3)	0.297 (7)
F10	0.1632 (4)	0.5120 (8)	0.1246 (4)	0.055 (2)	0.72 (2)
F11	0.1431 (3)	0.6580 (6)	0.1565 (6)	0.066 (2)	0.72 (2)
F12	0.1944 (4)	0.5381 (9)	0.2222 (3)	0.068 (2)	0.72 (2)
F10A	0.1475 (9)	0.558 (2)	0.1103 (7)	0.057 (4)	0.28 (2)
F11A	0.1543 (10)	0.6471 (14)	0.1877 (12)	0.056 (4)	0.28 (2)
F12A	0.1972 (10)	0.4990 (14)	0.2037 (10)	0.057 (4)	0.28 (2)
O1	0.3951 (3)	1.0559 (4)	0.2075 (3)	0.112 (2)
O2	0.19536 (19)	0.9067 (4)	0.1404 (2)	0.0771 (13)
O3	0.37570 (16)	0.4528 (3)	0.26994 (14)	0.0486 (9)
O4	0.23791 (19)	0.2999 (3)	0.09880 (16)	0.0587 (11)
O5	0.56008 (17)	0.5074 (3)	0.07720 (17)	0.0586 (10)
O6	0.4473 (2)	0.7725 (3)	−0.02293 (17)	0.0610 (10)
C1	0.35680 (19)	0.4568 (3)	0.06092 (19)	0.0304 (10)
C2	0.41017 (19)	0.4338 (4)	0.1204 (2)	0.0323 (10)
C3	0.3269 (2)	0.3798 (4)	0.0090 (2)	0.0372 (11)
C4	0.4467 (2)	0.3306 (4)	0.1367 (2)	0.0423 (12)
C5	0.29505 (19)	0.6793 (4)	0.22259 (18)	0.0309 (10)
C6	0.25188 (19)	0.6280 (3)	0.17312 (19)	0.0304 (10)
C7	0.2880 (2)	0.7059 (4)	0.2817 (2)	0.0437 (12)
C8	0.1880 (2)	0.5842 (4)	0.1692 (2)	0.0435 (12)
C9	0.3691 (3)	0.9805 (5)	0.1880 (3)	0.0646 (17)
C10	0.2465 (3)	0.8898 (4)	0.1474 (2)	0.0495 (13)
C11	0.3593 (2)	0.4622 (4)	0.2178 (2)	0.0354 (10)
C12	0.2757 (2)	0.3625 (4)	0.1124 (2)	0.0409 (11)
C13	0.5214 (2)	0.5607 (4)	0.0791 (2)	0.0370 (11)
C14	0.4513 (2)	0.7229 (4)	0.0182 (2)	0.0410 (11)
C15	0.45531 (19)	0.8839 (3)	0.11004 (19)	0.0296 (9)
C16	0.5057 (2)	0.9503 (4)	0.1170 (2)	0.0398 (11)
H16A	0.549037	0.934569	0.146045	0.048*
C17	0.4928 (2)	1.0394 (4)	0.0814 (2)	0.0512 (14)
H17A	0.527525	1.083894	0.085070	0.061*
C18	0.4294 (2)	1.0649 (4)	0.0401 (2)	0.0442 (12)
H18A	0.420821	1.127055	0.016168	0.053*
C19	0.3788 (2)	0.9995 (4)	0.0339 (2)	0.0347 (10)
H19A	0.335466	1.016576	0.005600	0.042*
C20	0.39134 (19)	0.9089 (3)	0.06908 (19)	0.0291 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mo1	0.02129 (18)	0.0321 (2)	0.02433 (19)	−0.00421 (15)	0.00990 (15)	−0.00087 (15)
Co1	0.0354 (3)	0.0368 (4)	0.0387 (3)	−0.0013 (3)	0.0202 (3)	−0.0033 (3)
Co2	0.0325 (3)	0.0345 (4)	0.0287 (3)	−0.0072 (3)	0.0162 (3)	−0.0013 (2)
Co3	0.0259 (3)	0.0351 (4)	0.0308 (3)	−0.0016 (3)	0.0149 (2)	0.0027 (3)
S1	0.0216 (5)	0.0358 (6)	0.0311 (5)	−0.0030 (4)	0.0107 (4)	0.0019 (5)
S2	0.0278 (5)	0.0441 (7)	0.0269 (5)	−0.0067 (5)	0.0112 (4)	−0.0048 (5)
S3	0.0242 (5)	0.0394 (7)	0.0261 (5)	−0.0077 (5)	0.0117 (4)	−0.0025 (5)
S4	0.0286 (5)	0.0344 (6)	0.0283 (5)	−0.0017 (5)	0.0130 (4)	0.0029 (5)
S5	0.0275 (5)	0.0357 (6)	0.0269 (5)	−0.0036 (5)	0.0133 (4)	−0.0001 (5)
S6	0.0229 (5)	0.0362 (7)	0.0304 (5)	−0.0045 (4)	0.0088 (4)	0.0008 (5)
F1	0.0445 (15)	0.0509 (18)	0.0423 (15)	−0.0106 (14)	0.0088 (13)	−0.0117 (13)
F2	0.0626 (17)	0.0540 (19)	0.0453 (15)	−0.0151 (15)	0.0391 (14)	−0.0152 (13)
F3	0.0604 (17)	0.0358 (16)	0.0460 (15)	−0.0124 (13)	0.0281 (13)	−0.0079 (12)
F4	0.0690 (19)	0.0357 (17)	0.074 (2)	−0.0050 (15)	0.0343 (17)	0.0094 (15)
F5	0.073 (2)	0.0481 (19)	0.072 (2)	0.0172 (16)	0.0474 (18)	0.0034 (15)
F6	0.0556 (19)	0.0473 (19)	0.0605 (19)	0.0085 (15)	−0.0008 (16)	0.0074 (15)
F7	0.043 (3)	0.130 (6)	0.055 (3)	0.008 (3)	0.027 (2)	−0.032 (4)
F8	0.092 (4)	0.085 (4)	0.054 (3)	−0.038 (4)	0.051 (3)	−0.038 (3)
F9	0.124 (5)	0.081 (4)	0.033 (3)	0.019 (4)	0.041 (3)	0.012 (3)
F7A	0.097 (8)	0.077 (8)	0.052 (6)	0.022 (7)	0.042 (6)	−0.017 (6)
F8A	0.061 (6)	0.106 (9)	0.028 (5)	−0.005 (7)	0.025 (5)	−0.006 (6)
F9A	0.083 (8)	0.081 (7)	0.038 (6)	−0.025 (7)	0.038 (5)	−0.011 (5)
F10	0.045 (4)	0.069 (5)	0.063 (4)	−0.029 (3)	0.035 (3)	−0.024 (3)
F11	0.030 (3)	0.084 (4)	0.084 (5)	0.006 (2)	0.024 (3)	−0.006 (4)
F12	0.062 (3)	0.099 (5)	0.053 (3)	−0.032 (4)	0.035 (3)	0.005 (4)
F10A	0.031 (6)	0.087 (10)	0.052 (7)	−0.023 (7)	0.017 (5)	−0.012 (7)
F11A	0.044 (7)	0.067 (7)	0.072 (9)	−0.008 (6)	0.039 (7)	−0.017 (7)
F12A	0.055 (6)	0.065 (8)	0.063 (8)	−0.014 (7)	0.036 (6)	0.005 (7)
O1	0.183 (5)	0.076 (4)	0.116 (4)	−0.071 (4)	0.102 (4)	−0.047 (3)
O2	0.058 (2)	0.107 (4)	0.082 (3)	0.038 (3)	0.045 (2)	0.027 (3)
O3	0.053 (2)	0.063 (3)	0.0311 (18)	0.0045 (18)	0.0197 (16)	0.0060 (16)
O4	0.078 (3)	0.063 (3)	0.051 (2)	−0.042 (2)	0.043 (2)	−0.0207 (19)
O5	0.052 (2)	0.068 (3)	0.069 (2)	0.020 (2)	0.0381 (19)	0.012 (2)
O6	0.091 (3)	0.053 (2)	0.054 (2)	−0.002 (2)	0.045 (2)	0.0113 (19)
C1	0.031 (2)	0.030 (2)	0.034 (2)	−0.0034 (19)	0.0177 (19)	−0.0025 (19)
C2	0.033 (2)	0.034 (3)	0.035 (2)	−0.0041 (19)	0.0195 (19)	−0.0018 (19)
C3	0.039 (3)	0.041 (3)	0.037 (2)	−0.007 (2)	0.022 (2)	−0.003 (2)
C4	0.048 (3)	0.032 (3)	0.047 (3)	−0.007 (2)	0.021 (2)	0.000 (2)
C5	0.027 (2)	0.039 (3)	0.028 (2)	−0.0028 (19)	0.0126 (18)	0.0002 (19)
C6	0.027 (2)	0.036 (3)	0.031 (2)	0.0008 (19)	0.0146 (19)	0.0010 (19)
C7	0.044 (3)	0.061 (3)	0.032 (2)	−0.001 (3)	0.022 (2)	−0.006 (2)
C8	0.036 (2)	0.059 (3)	0.044 (3)	−0.010 (2)	0.024 (2)	−0.002 (2)
C9	0.098 (5)	0.056 (4)	0.065 (4)	−0.029 (4)	0.059 (4)	−0.022 (3)
C10	0.058 (3)	0.049 (3)	0.052 (3)	0.010 (3)	0.034 (3)	0.003 (3)
C11	0.036 (2)	0.034 (3)	0.039 (3)	−0.001 (2)	0.019 (2)	0.000 (2)
C12	0.053 (3)	0.046 (3)	0.032 (2)	−0.009 (3)	0.026 (2)	−0.008 (2)
C13	0.034 (2)	0.042 (3)	0.040 (3)	0.003 (2)	0.020 (2)	0.009 (2)
C14	0.039 (3)	0.045 (3)	0.045 (3)	−0.001 (2)	0.024 (2)	−0.005 (2)
C15	0.029 (2)	0.032 (3)	0.030 (2)	−0.0031 (18)	0.0144 (19)	−0.0032 (18)
C16	0.026 (2)	0.040 (3)	0.048 (3)	−0.008 (2)	0.011 (2)	0.003 (2)
C17	0.045 (3)	0.042 (3)	0.064 (3)	−0.017 (2)	0.021 (3)	0.005 (3)
C18	0.043 (3)	0.035 (3)	0.050 (3)	−0.004 (2)	0.016 (2)	0.009 (2)
C19	0.029 (2)	0.036 (3)	0.037 (2)	−0.002 (2)	0.012 (2)	−0.003 (2)
C20	0.026 (2)	0.034 (3)	0.029 (2)	−0.0074 (18)	0.0129 (18)	−0.0057 (19)

Geometric parameters (Å, º) top

Mo1—S5	2.4134 (11)	F6—C4	1.339 (5)
Mo1—S1	2.4179 (11)	F7—C7	1.312 (6)
Mo1—S3	2.4391 (10)	F8—C7	1.324 (6)
Mo1—S2	2.4420 (11)	F9—C7	1.321 (6)
Mo1—S6	2.4461 (11)	F7A—C7	1.322 (10)
Mo1—S4	2.4571 (11)	F8A—C7	1.300 (10)
Mo1—Co3	2.6320 (6)	F9A—C7	1.324 (9)
Mo1—Co1	2.7224 (7)	F10—C8	1.333 (7)
Mo1—Co2	2.8058 (7)	F11—C8	1.332 (7)
Co1—C10	1.840 (5)	F12—C8	1.336 (7)
Co1—C9	1.842 (6)	F10A—C8	1.341 (12)
Co1—S1	2.2247 (12)	F11A—C8	1.312 (12)
Co1—S2	2.2414 (13)	F12A—C8	1.329 (12)
Co2—C12	1.825 (5)	O1—C9	1.127 (7)
Co2—C11	1.827 (5)	O2—C10	1.125 (6)
Co2—C2	1.970 (4)	O3—C11	1.130 (5)
Co2—C1	2.010 (4)	O4—C12	1.122 (5)
Co2—S3	2.2556 (13)	O5—C13	1.131 (5)
Co2—S4	2.7671 (11)	O6—C14	1.133 (6)
Co3—C13	1.796 (5)	C1—C2	1.439 (6)
Co3—C14	1.803 (5)	C1—C3	1.494 (6)
Co3—S4	2.2338 (12)	C2—C4	1.528 (7)
Co3—S5	2.2395 (11)	C5—C6	1.335 (6)
Co3—S6	2.2749 (13)	C5—C7	1.509 (6)
S1—C20	1.782 (4)	C6—C8	1.524 (6)
S2—C5	1.775 (4)	C15—C16	1.383 (6)
S3—C6	1.770 (4)	C15—C20	1.396 (6)
S4—C2	1.777 (4)	C16—C17	1.377 (7)
S5—C1	1.801 (4)	C16—H16A	0.9500
S6—C15	1.779 (4)	C17—C18	1.390 (7)
F1—C3	1.341 (5)	C17—H17A	0.9500
F2—C3	1.344 (5)	C18—C19	1.381 (6)
F3—C3	1.339 (5)	C18—H18A	0.9500
F4—C4	1.324 (5)	C19—C20	1.389 (6)
F5—C4	1.340 (6)	C19—H19A	0.9500

S5—Mo1—S1	88.52 (4)	C2—S4—Co3	102.26 (15)
S5—Mo1—S3	84.34 (4)	C2—S4—Mo1	99.62 (14)
S1—Mo1—S3	92.75 (4)	Co3—S4—Mo1	68.07 (3)
S5—Mo1—S2	163.43 (4)	C2—S4—Co2	45.16 (13)
S1—Mo1—S2	101.96 (4)	Co3—S4—Co2	111.42 (4)
S3—Mo1—S2	82.39 (4)	Mo1—S4—Co2	64.65 (3)
S5—Mo1—S6	103.47 (4)	C1—S5—Co3	102.78 (13)
S1—Mo1—S6	83.85 (4)	C1—S5—Mo1	95.79 (14)
S3—Mo1—S6	171.36 (4)	Co3—S5—Mo1	68.78 (3)
S2—Mo1—S6	90.52 (4)	C15—S6—Co3	104.69 (14)
S5—Mo1—S4	76.17 (4)	C15—S6—Mo1	106.48 (13)
S1—Mo1—S4	147.71 (4)	Co3—S6—Mo1	67.65 (3)
S3—Mo1—S4	113.36 (4)	C2—C1—C3	124.1 (4)
S2—Mo1—S4	100.13 (4)	C2—C1—S5	116.8 (3)
S6—Mo1—S4	72.66 (4)	C3—C1—S5	110.6 (3)
S5—Mo1—Co3	52.48 (3)	C2—C1—Co2	67.3 (2)
S1—Mo1—Co3	96.23 (3)	C3—C1—Co2	124.2 (3)
S3—Mo1—Co3	135.41 (3)	S5—C1—Co2	106.8 (2)
S2—Mo1—Co3	137.11 (3)	C1—C2—C4	124.4 (4)
S6—Mo1—Co3	53.08 (3)	C1—C2—S4	114.4 (3)
S4—Mo1—Co3	51.93 (3)	C4—C2—S4	115.3 (3)
S5—Mo1—Co1	137.65 (3)	C1—C2—Co2	70.3 (2)
S1—Mo1—Co1	50.87 (3)	C4—C2—Co2	126.8 (3)
S3—Mo1—Co1	86.08 (3)	S4—C2—Co2	95.1 (2)
S2—Mo1—Co1	51.09 (3)	F3—C3—F1	106.5 (3)
S6—Mo1—Co1	85.61 (3)	F3—C3—F2	106.4 (4)
S4—Mo1—Co1	144.34 (3)	F1—C3—F2	106.0 (3)
Co3—Mo1—Co1	131.93 (2)	F3—C3—C1	114.4 (4)
S5—Mo1—Co2	71.40 (3)	F1—C3—C1	111.2 (4)
S1—Mo1—Co2	138.35 (3)	F2—C3—C1	111.9 (4)
S3—Mo1—Co2	50.35 (3)	F4—C4—F6	106.2 (4)
S2—Mo1—Co2	92.44 (3)	F4—C4—F5	107.4 (4)
S6—Mo1—Co2	135.42 (3)	F6—C4—F5	107.0 (4)
S4—Mo1—Co2	63.03 (3)	F4—C4—C2	113.9 (4)
Co3—Mo1—Co2	99.20 (2)	F6—C4—C2	110.4 (4)
Co1—Mo1—Co2	128.84 (2)	F5—C4—C2	111.5 (4)
C10—Co1—C9	98.4 (3)	C6—C5—C7	126.2 (4)
C10—Co1—S1	107.95 (16)	C6—C5—S2	121.5 (3)
C9—Co1—S1	109.32 (18)	C7—C5—S2	112.3 (3)
C10—Co1—S2	111.11 (17)	C5—C6—C8	124.2 (4)
C9—Co1—S2	113.2 (2)	C5—C6—S3	122.6 (3)
S1—Co1—S2	115.44 (5)	C8—C6—S3	113.3 (3)
C10—Co1—Mo1	128.61 (18)	F7—C7—F9	108.1 (5)
C9—Co1—Mo1	132.8 (2)	F8A—C7—F7A	105.8 (10)
S1—Co1—Mo1	57.46 (3)	F7—C7—F8	105.8 (5)
S2—Co1—Mo1	57.97 (3)	F9—C7—F8	105.4 (5)
C12—Co2—C11	96.3 (2)	F8A—C7—F9A	107.0 (9)
C12—Co2—C2	110.5 (2)	F7A—C7—F9A	105.6 (10)
C11—Co2—C2	104.60 (18)	F8A—C7—C5	113.3 (6)
C12—Co2—C1	97.04 (18)	F7—C7—C5	112.5 (4)
C11—Co2—C1	146.99 (18)	F9—C7—C5	112.2 (4)
C2—Co2—C1	42.40 (16)	F7A—C7—C5	110.7 (6)
C12—Co2—S3	100.76 (17)	F8—C7—C5	112.3 (4)
C11—Co2—S3	103.81 (15)	F9A—C7—C5	113.8 (6)
C2—Co2—S3	134.51 (14)	F11A—C8—F12A	105.5 (11)
C1—Co2—S3	103.14 (13)	F11—C8—F10	107.2 (5)
C12—Co2—S4	148.89 (16)	F11—C8—F12	107.0 (6)
C11—Co2—S4	86.51 (14)	F10—C8—F12	105.6 (6)
C2—Co2—S4	39.76 (13)	F11A—C8—F10A	105.2 (11)
C1—Co2—S4	66.97 (12)	F12A—C8—F10A	106.5 (11)
S3—Co2—S4	108.66 (4)	F11A—C8—C6	115.3 (9)
C12—Co2—Mo1	154.70 (16)	F12A—C8—C6	111.9 (9)
C11—Co2—Mo1	99.65 (15)	F11—C8—C6	111.6 (5)
C2—Co2—Mo1	84.29 (13)	F10—C8—C6	112.1 (5)
C1—Co2—Mo1	79.96 (12)	F12—C8—C6	112.9 (5)
S3—Co2—Mo1	56.37 (3)	F10A—C8—C6	111.8 (9)
S4—Co2—Mo1	52.32 (3)	O1—C9—Co1	178.5 (8)
C13—Co3—C14	94.7 (2)	O2—C10—Co1	177.0 (6)
C13—Co3—S4	91.03 (14)	O3—C11—Co2	177.4 (4)
C14—Co3—S4	174.25 (15)	O4—C12—Co2	176.0 (5)
C13—Co3—S5	118.60 (16)	O5—C13—Co3	176.9 (4)
C14—Co3—S5	92.28 (15)	O6—C14—Co3	177.6 (5)
S4—Co3—S5	84.38 (4)	C16—C15—C20	120.3 (4)
C13—Co3—S6	124.00 (15)	C16—C15—S6	118.8 (3)
C14—Co3—S6	97.07 (16)	C20—C15—S6	120.9 (3)
S4—Co3—S6	80.22 (4)	C17—C16—C15	119.5 (4)
S5—Co3—S6	115.38 (4)	C17—C16—H16A	120.2
C13—Co3—Mo1	150.72 (14)	C15—C16—H16A	120.2
C14—Co3—Mo1	114.26 (15)	C16—C17—C18	120.8 (4)
S4—Co3—Mo1	60.00 (3)	C16—C17—H17A	119.6
S5—Co3—Mo1	58.74 (3)	C18—C17—H17A	119.6
S6—Co3—Mo1	59.27 (3)	C19—C18—C17	119.7 (4)
C20—S1—Co1	98.78 (14)	C19—C18—H18A	120.1
C20—S1—Mo1	106.69 (15)	C17—C18—H18A	120.1
Co1—S1—Mo1	71.67 (4)	C18—C19—C20	120.1 (4)
C5—S2—Co1	97.05 (15)	C18—C19—H19A	120.0
C5—S2—Mo1	106.85 (14)	C20—C19—H19A	120.0
Co1—S2—Mo1	70.94 (3)	C19—C20—C15	119.6 (4)
C6—S3—Co2	101.70 (15)	C19—C20—S1	118.7 (3)
C6—S3—Mo1	106.61 (14)	C15—C20—S1	121.8 (3)
Co2—S3—Mo1	73.29 (3)

Co3—S5—C1—C2	20.2 (3)	Co2—S3—C6—C5	79.7 (4)
Mo1—S5—C1—C2	−49.3 (3)	Mo1—S3—C6—C5	3.9 (4)
Co3—S5—C1—C3	−129.4 (3)	Co2—S3—C6—C8	−101.5 (3)
Mo1—S5—C1—C3	161.1 (3)	Mo1—S3—C6—C8	−177.3 (3)
Co3—S5—C1—Co2	92.78 (16)	C6—C5—C7—F8A	153.6 (10)
Mo1—S5—C1—Co2	23.27 (17)	S2—C5—C7—F8A	−26.0 (11)
C3—C1—C2—C4	4.9 (7)	C6—C5—C7—F7	−37.8 (8)
S5—C1—C2—C4	−140.2 (4)	S2—C5—C7—F7	142.6 (5)
Co2—C1—C2—C4	121.8 (4)	C6—C5—C7—F9	84.4 (7)
C3—C1—C2—S4	156.5 (3)	S2—C5—C7—F9	−95.2 (5)
S5—C1—C2—S4	11.4 (4)	C6—C5—C7—F7A	−87.7 (11)
Co2—C1—C2—S4	−86.6 (3)	S2—C5—C7—F7A	92.7 (10)
C3—C1—C2—Co2	−116.9 (4)	C6—C5—C7—F8	−157.0 (6)
S5—C1—C2—Co2	98.0 (3)	S2—C5—C7—F8	23.4 (6)
Co3—S4—C2—C1	−37.5 (3)	C6—C5—C7—F9A	31.1 (11)
Mo1—S4—C2—C1	32.0 (3)	S2—C5—C7—F9A	−148.5 (9)
Co2—S4—C2—C1	70.6 (3)	C5—C6—C8—F11A	45.7 (14)
Co3—S4—C2—C4	116.8 (3)	S3—C6—C8—F11A	−133.1 (14)
Mo1—S4—C2—C4	−173.7 (3)	C5—C6—C8—F12A	−74.8 (13)
Co2—S4—C2—C4	−135.1 (4)	S3—C6—C8—F12A	106.4 (13)
Co3—S4—C2—Co2	−108.11 (14)	C5—C6—C8—F11	78.1 (8)
Mo1—S4—C2—Co2	−38.65 (16)	S3—C6—C8—F11	−100.7 (7)
C2—C1—C3—F3	36.6 (6)	C5—C6—C8—F10	−161.6 (7)
S5—C1—C3—F3	−176.6 (3)	S3—C6—C8—F10	19.6 (8)
Co2—C1—C3—F3	−47.6 (5)	C5—C6—C8—F12	−42.4 (9)
C2—C1—C3—F1	157.2 (4)	S3—C6—C8—F12	138.8 (7)
S5—C1—C3—F1	−55.9 (4)	C5—C6—C8—F10A	165.8 (14)
Co2—C1—C3—F1	73.1 (5)	S3—C6—C8—F10A	−13.0 (14)
C2—C1—C3—F2	−84.5 (5)	Co3—S6—C15—C16	−108.6 (3)
S5—C1—C3—F2	62.4 (4)	Mo1—S6—C15—C16	−179.2 (3)
Co2—C1—C3—F2	−168.6 (3)	Co3—S6—C15—C20	71.1 (4)
C1—C2—C4—F4	−69.7 (6)	Mo1—S6—C15—C20	0.5 (4)
S4—C2—C4—F4	138.9 (3)	C20—C15—C16—C17	−2.5 (7)
Co2—C2—C4—F4	20.4 (6)	S6—C15—C16—C17	177.3 (4)
C1—C2—C4—F6	170.9 (4)	C15—C16—C17—C18	2.0 (8)
S4—C2—C4—F6	19.5 (5)	C16—C17—C18—C19	−0.9 (8)
Co2—C2—C4—F6	−99.0 (4)	C17—C18—C19—C20	0.3 (7)
C1—C2—C4—F5	52.1 (6)	C18—C19—C20—C15	−0.8 (7)
S4—C2—C4—F5	−99.3 (4)	C18—C19—C20—S1	177.5 (4)
Co2—C2—C4—F5	142.3 (3)	C16—C15—C20—C19	1.9 (6)
Co1—S2—C5—C6	73.6 (4)	S6—C15—C20—C19	−177.9 (3)
Mo1—S2—C5—C6	1.4 (4)	C16—C15—C20—S1	−176.3 (3)
Co1—S2—C5—C7	−106.8 (3)	S6—C15—C20—S1	3.9 (5)
Mo1—S2—C5—C7	−178.9 (3)	Co1—S1—C20—C19	−111.0 (3)
C7—C5—C6—C8	−2.0 (7)	Mo1—S1—C20—C19	175.6 (3)
S2—C5—C6—C8	177.6 (3)	Co1—S1—C20—C15	67.2 (4)
C7—C5—C6—S3	176.7 (4)	Mo1—S1—C20—C15	−6.2 (4)
S2—C5—C6—S3	−3.7 (6)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C17—H17A···O6ⁱ	0.95	2.57	3.353 (7)	140
C17—H17A···F11ⁱⁱ	0.95	2.62	3.461 (9)	148
C17—H17A···F10Aⁱⁱ	0.95	2.55	3.29 (2)	135

Symmetry codes: (i) −x+1, −y+2, −z; (ii) x+1/2, y+1/2, z.

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A molybdenum tris­(di­thiol­ene) complex coordinates to three bound cobalt centers in three different ways

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A molybdenum tris(dithiolene) complex coordinates to three bound cobalt centers in three different ways