Tetra-kis(μ-penta-fluoro-benzoato-κO:O')bis-[(tetra-hydro-furan-κO)molybdenum(II)].

In the asymmetric unit of the title compound, [Mo(2)(C(7)F(5)O(2))(4)(C(4)H(8)O)(2)], two independent half-mol-ecules are present, which are completed by a crystallographically imposed center of inversion between the individual Mo atoms. In each mol-ecule, four penta-fluoro-benzoate anions bridge the quadruply bonded Mo(2) (4+) unit that is, in addition, axially coordinated by two O atoms of tetra-hydro-furan (THF) mol-ecules. In the two independent mol-ecules, the mean Mo-Mo bond length is 2.110 Å. Since the THF mol-ecules are equally disordered over two sets of sites, there are four different Mo-O distances in both half-mol-ecules with an overall mean of 2.542 Å. A zigzag chain is formed by π-π stacking inter-actions between penta-fluoro-phenyl rings, indicated by a centroid-centroid distance of 3.7054 (11) Å and a centroid-to-plane distance of 3.4169 (3) Å. The extension of the unit gives a three-dimensional network structure with the THF mol-ecules located in the voids.

Related literature

For phen­yl–phenyl π–π stacking, see: Carroll et al. (2008 ▶); Gung et al. (2005 ▶); McNeil et al. (2006 ▶); Sui & Glaser (2006 ▶). For phen­yl–perfluoro­phenyl π–π stacking, see: Vangala et al. (2002 ▶); Woody et al. (2007 ▶); Xu et al. (2008 ▶); Zhu et al. (2005 ▶). For perfluoro­phen­yl–perfluoro­phenyl π–π stacking, see: Adams et al. (2001 ▶); Hair et al. (2003 ▶); Liu et al. (2003 ▶). For torsion angles about penta­fluoro­benzonate anions, see: Reddy et al. (2004 ▶); Bach et al. (2001 ▶).

Experimental

Crystal data

[Mo2(C7F5O2)4(C4H8O)2]

M = 1180.37

Triclinic,

a = 11.101 (4) Å

b = 12.113 (4) Å

c = 15.741 (5) Å

α = 75.657 (4)°

β = 80.658 (4)°

γ = 86.813 (2)°

V = 2023.3 (11) Å3

Z = 2

Mo Kα radiation

μ = 0.77 mm−1

T = 293 K

0.25 × 0.20 × 0.20 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2004 ▶) T min = 0.825, T max = 0.857

10491 measured reflections

6988 independent reflections

5663 reflections with I > 2σ(I)

R int = 0.015

Refinement

R[F 2 > 2σ(F 2)] = 0.034

wR(F 2) = 0.089

S = 1.02

6988 reflections

648 parameters

5 restraints

H-atom parameters constrained

Δρmax = 0.54 e Å−3

Δρmin = −0.45 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT-Plus (Bruker, 2001 ▶); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: XP in SHELXTL (Sheldrick, 2008 ▶) and DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536811033411/wm2516sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811033411/wm2516Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Mo2(C7F5O2)4(C4H8O)2]	Z = 2
Mr = 1180.37	F(000) = 1152
Triclinic, P1	Dx = 1.937 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 11.101 (4) Å	Cell parameters from 5431 reflections
b = 12.113 (4) Å	θ = 2.4–27.2°
c = 15.741 (5) Å	µ = 0.77 mm−1
α = 75.657 (4)°	T = 293 K
β = 80.658 (4)°	Block, yellow
γ = 86.813 (2)°	0.25 × 0.20 × 0.20 mm
V = 2023.3 (11) Å3

Bruker APEXII CCD diffractometer	6988 independent reflections
Radiation source: fine-focus sealed tube	5663 reflections with I > 2σ(I)
graphite	Rint = 0.015
ω scans	θmax = 25.0°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 2004)	h = −12→13
Tmin = 0.825, Tmax = 0.857	k = −12→14
10491 measured reflections	l = −14→18

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)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.089	H-atom parameters constrained
S = 1.02	w = 1/[σ2(Fo2) + (0.0456P)2 + 1.0297P] where P = (Fo2 + 2Fc2)/3
6988 reflections	(Δ/σ)max = 0.001
648 parameters	Δρmax = 0.54 e Å−3
5 restraints	Δρmin = −0.45 e Å−3

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

	x	y	z	Uiso*/Ueq	Occ. (<1)
Mo1	0.96580 (2)	0.42096 (2)	0.539073 (17)	0.03647 (8)
Mo2	0.40712 (3)	0.98024 (2)	0.02261 (2)	0.04568 (9)
O1	0.86392 (19)	0.62518 (17)	0.41781 (14)	0.0423 (5)
O2	0.79076 (19)	0.45892 (17)	0.50142 (14)	0.0421 (5)
O3	1.0837 (2)	0.51557 (18)	0.34755 (14)	0.0443 (5)
O4	1.0128 (2)	0.34745 (17)	0.42904 (14)	0.0442 (5)
O5	0.3922 (2)	0.9317 (2)	−0.09523 (16)	0.0527 (6)
O6	0.4112 (2)	1.0262 (2)	0.14266 (16)	0.0520 (6)
O7	0.6502 (2)	0.85278 (19)	0.03440 (16)	0.0504 (6)
O8	0.4543 (2)	0.81023 (18)	0.08272 (16)	0.0496 (6)
F12	0.6836 (2)	0.77847 (16)	0.38710 (17)	0.0683 (6)
F13	0.4803 (2)	0.82323 (19)	0.31548 (19)	0.0835 (8)
F14	0.3450 (2)	0.6530 (2)	0.29962 (17)	0.0794 (7)
F15	0.4170 (2)	0.4340 (2)	0.35735 (18)	0.0835 (7)
F16	0.6211 (2)	0.38520 (17)	0.42687 (17)	0.0755 (7)
F22	1.2472 (2)	0.4817 (3)	0.20934 (17)	0.0965 (9)
F23	1.2652 (3)	0.4141 (4)	0.05944 (19)	0.1436 (15)
F24	1.1102 (3)	0.2599 (3)	0.0439 (2)	0.1320 (13)
F25	0.9324 (3)	0.1744 (2)	0.18009 (19)	0.1020 (9)
F26	0.9066 (2)	0.24546 (19)	0.32861 (15)	0.0752 (7)
F32	0.3270 (2)	1.1741 (2)	0.24713 (18)	0.0853 (8)
F33	0.3367 (3)	1.2075 (2)	0.4066 (2)	0.1137 (11)
F34	0.5380 (4)	1.1420 (3)	0.48502 (19)	0.1228 (12)
F35	0.7289 (3)	1.0388 (3)	0.4018 (2)	0.1189 (11)
F36	0.7184 (2)	1.0020 (2)	0.24348 (18)	0.0859 (8)
F42	0.4421 (2)	0.58974 (19)	0.06455 (16)	0.0742 (7)
F43	0.5080 (3)	0.3749 (2)	0.13442 (19)	0.0936 (9)
F44	0.7054 (3)	0.3328 (2)	0.2180 (2)	0.1089 (10)
F45	0.8342 (3)	0.5075 (2)	0.2356 (2)	0.1015 (9)
F46	0.7659 (2)	0.7222 (2)	0.16930 (18)	0.0788 (7)
C1	0.7799 (3)	0.5529 (3)	0.4461 (2)	0.0403 (7)
C2	1.0579 (3)	0.4126 (3)	0.3560 (2)	0.0427 (8)
C3	0.5132 (3)	1.0596 (3)	0.1533 (2)	0.0508 (9)
C4	0.5663 (3)	0.7837 (3)	0.0740 (2)	0.0474 (8)
C11	0.6619 (3)	0.5797 (3)	0.4104 (2)	0.0415 (8)
C12	0.6210 (3)	0.6906 (3)	0.3807 (2)	0.0463 (8)
C13	0.5158 (3)	0.7157 (3)	0.3439 (3)	0.0536 (9)
C14	0.4466 (3)	0.6292 (3)	0.3362 (2)	0.0549 (9)
C15	0.4835 (3)	0.5191 (3)	0.3652 (2)	0.0553 (9)
C16	0.5887 (3)	0.4949 (3)	0.4021 (2)	0.0500 (9)
C21	1.0765 (3)	0.3675 (3)	0.2753 (2)	0.0462 (8)
C22	1.1659 (4)	0.4077 (4)	0.2043 (3)	0.0645 (11)
C23	1.1781 (4)	0.3726 (5)	0.1276 (3)	0.0801 (14)
C24	1.1001 (4)	0.2942 (4)	0.1191 (3)	0.0815 (14)
C25	1.0104 (4)	0.2503 (4)	0.1882 (3)	0.0677 (11)
C26	0.9990 (4)	0.2862 (3)	0.2652 (2)	0.0532 (9)
C31	0.5223 (4)	1.0865 (3)	0.2391 (2)	0.0531 (9)
C32	0.4272 (4)	1.1393 (3)	0.2834 (3)	0.0656 (11)
C33	0.4316 (5)	1.1583 (4)	0.3654 (3)	0.0809 (14)
C34	0.5336 (6)	1.1253 (4)	0.4042 (3)	0.0870 (15)
C35	0.6308 (5)	1.0742 (4)	0.3626 (3)	0.0790 (13)
C36	0.6232 (4)	1.0558 (3)	0.2805 (3)	0.0630 (11)
C41	0.6021 (3)	0.6640 (3)	0.1133 (2)	0.0454 (8)
C42	0.5378 (3)	0.5724 (3)	0.1074 (2)	0.0524 (9)
C43	0.5718 (4)	0.4619 (3)	0.1413 (3)	0.0620 (10)
C44	0.6713 (4)	0.4407 (3)	0.1836 (3)	0.0702 (12)
C45	0.7374 (4)	0.5291 (4)	0.1916 (3)	0.0670 (11)
C46	0.7020 (3)	0.6383 (3)	0.1571 (3)	0.0550 (9)
O1S	0.9210 (13)	0.2122 (11)	0.6115 (10)	0.099 (5)	0.50
C11S	1.0060 (11)	0.1307 (9)	0.6307 (8)	0.087 (3)*	0.50
H11A	1.0176	0.1200	0.6919	0.104*	0.50
H11B	1.0831	0.1539	0.5931	0.104*	0.50
C12S	0.9670 (10)	0.0177 (9)	0.6161 (8)	0.086 (3)*	0.50
H12A	1.0268	−0.0096	0.5735	0.103*	0.50
H12B	0.9545	−0.0406	0.6714	0.103*	0.50
C13S	0.8504 (18)	0.0515 (17)	0.5810 (13)	0.150 (8)*	0.50
H13A	0.7873	−0.0031	0.6109	0.181*	0.50
H13B	0.8610	0.0565	0.5178	0.181*	0.50
C14S	0.8182 (18)	0.1656 (18)	0.5997 (15)	0.133 (10)	0.50
H14A	0.7841	0.2148	0.5504	0.160*	0.50
H14B	0.7576	0.1574	0.6526	0.160*	0.50
O2S	0.9156 (12)	0.2129 (8)	0.6036 (6)	0.051 (3)	0.50
C21S	0.8251 (15)	0.1678 (11)	0.5661 (11)	0.069 (4)	0.50
H21A	0.8520	0.1719	0.5037	0.082*	0.50
H21B	0.7481	0.2091	0.5728	0.082*	0.50
C22S	0.8129 (14)	0.0451 (9)	0.6193 (10)	0.099 (4)	0.50
H22A	0.7442	0.0370	0.6670	0.119*	0.50
H22B	0.8017	−0.0048	0.5817	0.119*	0.50
C23S	0.9201 (14)	0.0206 (12)	0.6521 (10)	0.117 (5)*	0.50
H23A	0.9524	−0.0528	0.6440	0.141*	0.50
H23B	0.9079	0.0183	0.7150	0.141*	0.50
C24S	1.0179 (9)	0.1258 (8)	0.5949 (7)	0.068 (3)*	0.50
H24A	1.0853	0.1333	0.6251	0.082*	0.50
H24B	1.0469	0.1218	0.5342	0.082*	0.50
O3S	0.1960 (4)	0.8917 (3)	0.0690 (2)	0.0499 (18)	0.50
C31S	0.1619 (5)	0.8109 (5)	0.0306 (4)	0.117 (4)*	0.50
H31A	0.2335	0.7700	0.0093	0.140*	0.50
H31B	0.1214	0.8471	−0.0196	0.140*	0.50
C32S	0.0765 (8)	0.7290 (5)	0.0986 (7)	0.141 (5)*	0.50
H32A	0.1196	0.6645	0.1311	0.169*	0.50
H32B	0.0138	0.7022	0.0726	0.169*	0.50
C33S	0.0260 (3)	0.8101 (9)	0.1551 (9)	0.277 (16)	0.50
H33A	−0.0099	0.7698	0.2143	0.332*	0.50
H33B	−0.0338	0.8628	0.1280	0.332*	0.50
C34S	0.1417 (7)	0.8695 (10)	0.1559 (3)	0.111 (4)*	0.50
H34A	0.1236	0.9394	0.1754	0.133*	0.50
H34B	0.1932	0.8206	0.1943	0.133*	0.50
O4S	0.1905 (13)	0.9120 (11)	0.0840 (10)	0.178 (6)	0.50
C41S	0.0973 (14)	0.9482 (13)	0.0497 (10)	0.139 (5)*	0.50
H41A	0.1143	0.9505	−0.0131	0.167*	0.50
H41B	0.0796	1.0255	0.0555	0.167*	0.50
C42S	−0.0081 (12)	0.8803 (16)	0.0888 (14)	0.206 (10)	0.50
H42A	−0.0421	0.8512	0.0458	0.248*	0.50
H42B	−0.0709	0.9204	0.1204	0.248*	0.50
C43S	0.0749 (17)	0.7609 (15)	0.1692 (12)	0.152 (6)*	0.50
H43A	0.0812	0.7800	0.2246	0.183*	0.50
H43C	0.0389	0.6865	0.1806	0.183*	0.50
C44S	0.1788 (19)	0.7709 (16)	0.1144 (14)	0.197 (8)*	0.50
H44C	0.1744	0.7391	0.0642	0.236*	0.50
H44A	0.2461	0.7352	0.1441	0.236*	0.50

	U11	U22	U33	U12	U13	U23
Mo1	0.03771 (16)	0.03352 (14)	0.03634 (15)	−0.00466 (11)	−0.00365 (11)	−0.00546 (11)
Mo2	0.03164 (15)	0.04565 (17)	0.05316 (19)	−0.00679 (12)	−0.00261 (13)	−0.00081 (14)
O1	0.0402 (12)	0.0391 (11)	0.0445 (13)	−0.0045 (10)	−0.0066 (10)	−0.0033 (10)
O2	0.0395 (12)	0.0380 (11)	0.0459 (12)	−0.0067 (9)	−0.0062 (10)	−0.0037 (10)
O3	0.0504 (13)	0.0417 (12)	0.0375 (12)	−0.0060 (10)	0.0000 (10)	−0.0068 (10)
O4	0.0522 (14)	0.0386 (11)	0.0415 (12)	−0.0039 (10)	−0.0043 (10)	−0.0101 (10)
O5	0.0407 (13)	0.0553 (14)	0.0587 (15)	−0.0092 (11)	−0.0058 (11)	−0.0067 (12)
O6	0.0408 (13)	0.0548 (14)	0.0542 (14)	−0.0079 (11)	−0.0008 (11)	−0.0045 (11)
O7	0.0344 (12)	0.0490 (13)	0.0594 (15)	−0.0054 (10)	−0.0017 (11)	0.0000 (11)
O8	0.0360 (13)	0.0464 (13)	0.0587 (15)	−0.0062 (10)	−0.0027 (11)	0.0001 (11)
F12	0.0596 (13)	0.0445 (11)	0.1041 (18)	−0.0037 (10)	−0.0266 (12)	−0.0145 (12)
F13	0.0676 (15)	0.0561 (13)	0.121 (2)	0.0046 (11)	−0.0387 (15)	0.0045 (13)
F14	0.0577 (14)	0.0952 (17)	0.0857 (17)	−0.0070 (12)	−0.0365 (13)	−0.0054 (14)
F15	0.0716 (15)	0.0745 (15)	0.115 (2)	−0.0246 (12)	−0.0376 (14)	−0.0216 (14)
F16	0.0752 (15)	0.0434 (11)	0.1131 (19)	−0.0069 (11)	−0.0370 (14)	−0.0131 (12)
F22	0.0740 (17)	0.152 (2)	0.0734 (16)	−0.0499 (17)	0.0211 (13)	−0.0567 (17)
F23	0.111 (2)	0.257 (4)	0.0800 (19)	−0.073 (3)	0.0390 (17)	−0.093 (2)
F24	0.121 (3)	0.215 (3)	0.096 (2)	−0.021 (2)	−0.0015 (18)	−0.112 (2)
F25	0.117 (2)	0.109 (2)	0.103 (2)	−0.0284 (18)	−0.0212 (17)	−0.0615 (17)
F26	0.0893 (17)	0.0734 (14)	0.0640 (14)	−0.0309 (13)	−0.0028 (13)	−0.0182 (12)
F32	0.0765 (17)	0.0821 (16)	0.0932 (19)	0.0154 (14)	−0.0082 (15)	−0.0199 (15)
F33	0.139 (3)	0.0940 (19)	0.108 (2)	−0.0160 (19)	0.027 (2)	−0.0506 (18)
F34	0.188 (3)	0.118 (2)	0.0710 (18)	−0.057 (2)	−0.013 (2)	−0.0309 (17)
F35	0.132 (3)	0.130 (3)	0.106 (2)	−0.027 (2)	−0.069 (2)	−0.0113 (19)
F36	0.0675 (16)	0.0977 (18)	0.0936 (19)	0.0037 (14)	−0.0282 (14)	−0.0162 (15)
F42	0.0771 (16)	0.0681 (14)	0.0807 (16)	−0.0129 (12)	−0.0302 (13)	−0.0097 (12)
F43	0.118 (2)	0.0549 (13)	0.108 (2)	−0.0211 (14)	−0.0214 (17)	−0.0135 (14)
F44	0.128 (3)	0.0550 (14)	0.130 (3)	0.0181 (15)	−0.031 (2)	0.0057 (15)
F45	0.0787 (18)	0.0917 (18)	0.129 (2)	0.0202 (15)	−0.0486 (17)	−0.0009 (17)
F46	0.0626 (14)	0.0711 (14)	0.1058 (19)	−0.0071 (12)	−0.0356 (13)	−0.0109 (14)
C1	0.0410 (18)	0.0435 (17)	0.0369 (17)	−0.0028 (14)	−0.0043 (14)	−0.0113 (15)
C2	0.0393 (18)	0.0473 (19)	0.0424 (18)	0.0021 (14)	−0.0078 (14)	−0.0123 (15)
C3	0.049 (2)	0.0427 (18)	0.055 (2)	−0.0031 (16)	−0.0067 (17)	0.0001 (16)
C4	0.043 (2)	0.0466 (18)	0.048 (2)	−0.0027 (16)	−0.0044 (16)	−0.0037 (16)
C11	0.0393 (18)	0.0448 (17)	0.0389 (17)	−0.0051 (14)	−0.0049 (14)	−0.0070 (14)
C12	0.0398 (18)	0.0452 (18)	0.053 (2)	−0.0065 (15)	−0.0086 (15)	−0.0090 (16)
C13	0.048 (2)	0.048 (2)	0.060 (2)	0.0011 (16)	−0.0098 (17)	−0.0026 (17)
C14	0.0393 (19)	0.072 (2)	0.052 (2)	−0.0047 (18)	−0.0135 (16)	−0.0082 (19)
C15	0.052 (2)	0.058 (2)	0.058 (2)	−0.0193 (18)	−0.0111 (18)	−0.0110 (18)
C16	0.051 (2)	0.0441 (19)	0.055 (2)	−0.0055 (16)	−0.0133 (17)	−0.0081 (16)
C21	0.0435 (19)	0.0516 (19)	0.0464 (19)	0.0069 (15)	−0.0084 (15)	−0.0179 (16)
C22	0.052 (2)	0.089 (3)	0.059 (2)	−0.010 (2)	−0.0025 (19)	−0.033 (2)
C23	0.060 (3)	0.129 (4)	0.059 (3)	−0.016 (3)	0.008 (2)	−0.045 (3)
C24	0.076 (3)	0.119 (4)	0.066 (3)	0.005 (3)	−0.013 (2)	−0.053 (3)
C25	0.071 (3)	0.073 (3)	0.073 (3)	0.001 (2)	−0.023 (2)	−0.036 (2)
C26	0.061 (2)	0.051 (2)	0.052 (2)	0.0050 (17)	−0.0126 (18)	−0.0203 (17)
C31	0.061 (2)	0.0406 (18)	0.053 (2)	−0.0109 (17)	−0.0088 (18)	−0.0005 (16)
C32	0.076 (3)	0.049 (2)	0.067 (3)	−0.010 (2)	−0.007 (2)	−0.006 (2)
C33	0.107 (4)	0.052 (2)	0.078 (3)	−0.022 (2)	0.012 (3)	−0.018 (2)
C34	0.126 (5)	0.071 (3)	0.064 (3)	−0.043 (3)	−0.014 (3)	−0.009 (2)
C35	0.095 (4)	0.070 (3)	0.074 (3)	−0.030 (3)	−0.030 (3)	−0.003 (2)
C36	0.067 (3)	0.053 (2)	0.069 (3)	−0.0145 (19)	−0.016 (2)	−0.007 (2)
C41	0.0420 (19)	0.0474 (18)	0.0417 (18)	−0.0033 (15)	0.0012 (15)	−0.0056 (15)
C42	0.049 (2)	0.058 (2)	0.046 (2)	−0.0034 (17)	−0.0040 (17)	−0.0061 (17)
C43	0.072 (3)	0.051 (2)	0.059 (2)	−0.011 (2)	−0.004 (2)	−0.0072 (19)
C44	0.077 (3)	0.049 (2)	0.073 (3)	0.010 (2)	−0.006 (2)	0.000 (2)
C45	0.059 (3)	0.069 (3)	0.066 (3)	0.011 (2)	−0.015 (2)	−0.002 (2)
C46	0.044 (2)	0.057 (2)	0.059 (2)	−0.0016 (17)	−0.0048 (17)	−0.0075 (18)
O1S	0.059 (7)	0.067 (7)	0.170 (12)	0.000 (6)	−0.002 (7)	−0.037 (7)
C14S	0.064 (9)	0.140 (15)	0.19 (2)	0.018 (9)	−0.017 (11)	−0.031 (14)
O2S	0.082 (8)	0.025 (4)	0.039 (4)	−0.014 (4)	−0.008 (4)	0.006 (3)
C21S	0.069 (7)	0.044 (5)	0.093 (8)	−0.036 (5)	−0.007 (6)	−0.013 (5)
C22S	0.143 (11)	0.046 (5)	0.110 (10)	−0.057 (6)	−0.011 (9)	−0.012 (6)
O3S	0.018 (2)	0.052 (3)	0.068 (4)	−0.017 (2)	0.020 (3)	−0.007 (3)
C33S	0.061 (9)	0.35 (3)	0.29 (3)	−0.089 (14)	−0.043 (12)	0.19 (2)
O4S	0.204 (12)	0.115 (8)	0.237 (14)	−0.066 (8)	−0.133 (11)	−0.007 (9)
C42S	0.068 (9)	0.219 (18)	0.30 (2)	−0.051 (10)	−0.070 (12)	0.044 (17)

Mo1—O3i	2.096 (2)	C31—C32	1.384 (6)
Mo1—Mo1i	2.1090 (7)	C32—C33	1.375 (6)
Mo1—O1i	2.111 (2)	C33—C34	1.367 (7)
Mo1—O2	2.116 (2)	C34—C35	1.369 (7)
Mo1—O4	2.118 (2)	C35—C36	1.381 (6)
Mo1—O2S	2.530 (9)	C41—C46	1.381 (5)
Mo1—O1S	2.543 (12)	C41—C42	1.381 (5)
Mo2—O6	2.106 (3)	C42—C43	1.369 (5)
Mo2—O7ii	2.108 (2)	C43—C44	1.361 (6)
Mo2—Mo2ii	2.1101 (8)	C44—C45	1.372 (6)
Mo2—O5	2.113 (3)	C45—C46	1.362 (5)
Mo2—O8	2.118 (2)	O1S—C11S	1.341 (17)
Mo2—O4S	2.544 (14)	O1S—C14S	1.36 (3)
Mo2—O3S	2.552 (4)	C11S—C12S	1.538 (15)
O1—C1	1.264 (4)	C11S—H11A	0.9700
O1—Mo1i	2.111 (2)	C11S—H11B	0.9700
O2—C1	1.263 (4)	C12S—C13S	1.49 (2)
O3—C2	1.265 (4)	C12S—H12A	0.9700
O3—Mo1i	2.096 (2)	C12S—H12B	0.9700
O4—C2	1.265 (4)	C13S—C14S	1.50 (3)
O5—C3ii	1.265 (4)	C13S—H13A	0.9700
O6—C3	1.272 (4)	C13S—H13B	0.9700
O7—C4	1.263 (4)	C14S—H14A	0.9700
O7—Mo2ii	2.108 (2)	C14S—H14B	0.9700
O8—C4	1.261 (4)	O2S—C21S	1.44 (2)
F12—C12	1.336 (4)	O2S—C24S	1.520 (15)
F13—C13	1.328 (4)	C21S—C22S	1.516 (17)
F14—C14	1.334 (4)	C21S—H21A	0.9700
F15—C15	1.342 (4)	C21S—H21B	0.9700
F16—C16	1.335 (4)	C22S—C23S	1.363 (19)
F22—C22	1.330 (5)	C22S—H22A	0.9700
F23—C23	1.337 (5)	C22S—H22B	0.9700
F24—C24	1.335 (5)	C23S—C24S	1.697 (17)
F25—C25	1.339 (5)	C23S—H23A	0.9700
F26—C26	1.332 (4)	C23S—H23B	0.9700
F32—C32	1.332 (5)	C24S—H24A	0.9700
F33—C33	1.336 (5)	C24S—H24B	0.9700
F34—C34	1.345 (5)	O3S—C34S	1.3700 (11)
F35—C35	1.336 (6)	O3S—C31S	1.3703 (11)
F36—C36	1.339 (5)	C31S—C32S	1.5097 (11)
F42—C42	1.330 (4)	C31S—H31A	0.9700
F43—C43	1.337 (4)	C31S—H31B	0.9700
F44—C44	1.344 (4)	C32S—C33S	1.5098 (11)
F45—C45	1.350 (5)	C32S—H32A	0.9700
F46—C46	1.339 (4)	C32S—H32B	0.9700
C1—C11	1.496 (4)	C33S—C34S	1.5101 (11)
C2—C21	1.485 (5)	C33S—H33A	0.9700
C3—O5ii	1.265 (4)	C33S—H33B	0.9700
C3—C31	1.486 (5)	C34S—H34A	0.9700
C4—C41	1.488 (5)	C34S—H34B	0.9700
C11—C12	1.385 (5)	O4S—C41S	1.251 (18)
C11—C16	1.389 (4)	O4S—C44S	1.66 (2)
C12—C13	1.373 (5)	C41S—C42S	1.431 (18)
C13—C14	1.373 (5)	C41S—H41A	0.9700
C14—C15	1.362 (5)	C41S—H41B	0.9700
C15—C16	1.372 (5)	C42S—C43S	1.97 (2)
C21—C22	1.377 (5)	C42S—H42A	0.9700
C21—C26	1.397 (5)	C42S—H42B	0.9700
C22—C23	1.361 (6)	C43S—C44S	1.32 (2)
C23—C24	1.365 (6)	C43S—H43A	0.9700
C24—C25	1.370 (6)	C43S—H43C	0.9700
C25—C26	1.371 (5)	C44S—H44C	0.9700
C31—C36	1.375 (6)	C44S—H44A	0.9700
O3i—Mo1—Mo1i	92.91 (6)	C43—C42—C41	122.4 (4)
O3i—Mo1—O1i	87.28 (9)	F43—C43—C44	119.7 (4)
Mo1i—Mo1—O1i	91.21 (6)	F43—C43—C42	121.1 (4)
O3i—Mo1—O2	91.98 (9)	C44—C43—C42	119.2 (4)
Mo1i—Mo1—O2	92.05 (6)	F44—C44—C43	120.1 (4)
O1i—Mo1—O2	176.69 (8)	F44—C44—C45	119.5 (4)
O3i—Mo1—O4	176.72 (8)	C43—C44—C45	120.4 (4)
Mo1i—Mo1—O4	90.36 (6)	F45—C45—C46	120.6 (4)
O1i—Mo1—O4	92.37 (9)	F45—C45—C44	120.1 (4)
O2—Mo1—O4	88.19 (9)	C46—C45—C44	119.3 (4)
O3i—Mo1—O2S	100.2 (2)	F46—C46—C45	117.6 (4)
Mo1i—Mo1—O2S	166.1 (2)	F46—C46—C41	120.1 (3)
O1i—Mo1—O2S	84.8 (3)	C45—C46—C41	122.4 (4)
O2—Mo1—O2S	92.1 (3)	C11S—O1S—C14S	110.0 (14)
O4—Mo1—O2S	76.5 (2)	C11S—O1S—Mo1	124.9 (9)
O3i—Mo1—O1S	97.8 (3)	C14S—O1S—Mo1	119.8 (12)
Mo1i—Mo1—O1S	167.2 (3)	O1S—C11S—C12S	110.6 (11)
O1i—Mo1—O1S	82.4 (3)	O1S—C11S—H11A	109.5
O2—Mo1—O1S	94.5 (3)	C12S—C11S—H11A	109.5
O4—Mo1—O1S	78.9 (3)	O1S—C11S—H11B	109.5
O2S—Mo1—O1S	3.3 (6)	C12S—C11S—H11B	109.5
O6—Mo2—O7ii	89.90 (10)	H11A—C11S—H11B	108.1
O6—Mo2—Mo2ii	92.15 (7)	C13S—C12S—C11S	101.7 (11)
O7ii—Mo2—Mo2ii	92.32 (6)	C13S—C12S—H12A	111.4
O6—Mo2—O5	176.67 (9)	C11S—C12S—H12A	111.4
O7ii—Mo2—O5	90.01 (10)	C13S—C12S—H12B	111.4
Mo2ii—Mo2—O5	91.18 (6)	C11S—C12S—H12B	111.4
O6—Mo2—O8	89.85 (10)	H12A—C12S—H12B	109.3
O7ii—Mo2—O8	176.77 (8)	C12S—C13S—C14S	104.9 (16)
Mo2ii—Mo2—O8	90.91 (6)	C12S—C13S—H13A	110.8
O5—Mo2—O8	90.05 (9)	C14S—C13S—H13A	110.8
O6—Mo2—O4S	87.9 (3)	C12S—C13S—H13B	110.8
O7ii—Mo2—O4S	93.5 (3)	C14S—C13S—H13B	110.8
Mo2ii—Mo2—O4S	174.1 (3)	H13A—C13S—H13B	108.8
O5—Mo2—O4S	88.8 (3)	O1S—C14S—C13S	108.7 (16)
O8—Mo2—O4S	83.2 (3)	O1S—C14S—H14A	110.0
O6—Mo2—O3S	95.48 (11)	C13S—C14S—H14A	110.0
O7ii—Mo2—O3S	97.35 (11)	O1S—C14S—H14B	110.0
Mo2ii—Mo2—O3S	167.68 (9)	C13S—C14S—H14B	110.0
O5—Mo2—O3S	81.23 (11)	H14A—C14S—H14B	108.3
O8—Mo2—O3S	79.47 (11)	C21S—O2S—C24S	99.8 (10)
O4S—Mo2—O3S	8.5 (4)	C21S—O2S—Mo1	116.3 (8)
C1—O1—Mo1i	116.9 (2)	C24S—O2S—Mo1	117.6 (7)
C1—O2—Mo1	115.87 (19)	O2S—C21S—C22S	103.9 (12)
C2—O3—Mo1i	115.9 (2)	O2S—C21S—H21A	111.0
C2—O4—Mo1	117.2 (2)	C22S—C21S—H21A	111.0
C3ii—O5—Mo2	117.1 (2)	O2S—C21S—H21B	111.0
C3—O6—Mo2	116.3 (2)	C22S—C21S—H21B	111.0
C4—O7—Mo2ii	115.9 (2)	H21A—C21S—H21B	109.0
C4—O8—Mo2	116.8 (2)	C23S—C22S—C21S	104.4 (11)
O2—C1—O1	123.8 (3)	C23S—C22S—H22A	110.9
O2—C1—C11	118.4 (3)	C21S—C22S—H22A	110.9
O1—C1—C11	117.8 (3)	C23S—C22S—H22B	110.9
O3—C2—O4	123.5 (3)	C21S—C22S—H22B	110.9
O3—C2—C21	118.1 (3)	H22A—C22S—H22B	108.9
O4—C2—C21	118.4 (3)	C22S—C23S—C24S	106.6 (10)
O5ii—C3—O6	123.2 (3)	C22S—C23S—H23A	110.4
O5ii—C3—C31	118.5 (3)	C24S—C23S—H23A	110.4
O6—C3—C31	118.3 (3)	C22S—C23S—H23B	110.4
O8—C4—O7	124.0 (3)	C24S—C23S—H23B	110.4
O8—C4—C41	118.1 (3)	H23A—C23S—H23B	108.6
O7—C4—C41	117.9 (3)	O2S—C24S—C23S	89.3 (8)
C12—C11—C16	115.8 (3)	O2S—C24S—H24A	113.8
C12—C11—C1	122.2 (3)	C23S—C24S—H24A	113.8
C16—C11—C1	121.9 (3)	O2S—C24S—H24B	113.8
F12—C12—C13	117.1 (3)	C23S—C24S—H24B	113.8
F12—C12—C11	120.6 (3)	H24A—C24S—H24B	111.0
C13—C12—C11	122.4 (3)	C34S—O3S—C31S	109.1 (5)
F13—C13—C14	119.6 (3)	C34S—O3S—Mo2	120.4 (3)
F13—C13—C12	120.5 (3)	C31S—O3S—Mo2	121.2 (3)
C14—C13—C12	119.9 (3)	O3S—C31S—C32S	108.9 (5)
F14—C14—C15	120.4 (3)	O3S—C31S—H31A	109.9
F14—C14—C13	120.2 (3)	C32S—C31S—H31A	109.9
C15—C14—C13	119.4 (3)	O3S—C31S—H31B	109.9
F15—C15—C14	119.8 (3)	C32S—C31S—H31B	109.9
F15—C15—C16	119.9 (3)	H31A—C31S—H31B	108.3
C14—C15—C16	120.3 (3)	C31S—C32S—C33S	97.5 (6)
F16—C16—C15	117.0 (3)	C31S—C32S—H32A	112.3
F16—C16—C11	120.7 (3)	C33S—C32S—H32A	112.3
C15—C16—C11	122.2 (3)	C31S—C32S—H32B	112.3
C22—C21—C26	116.3 (3)	C33S—C32S—H32B	112.3
C22—C21—C2	122.2 (3)	H32A—C32S—H32B	109.9
C26—C21—C2	121.4 (3)	C32S—C33S—C34S	99.9 (6)
F22—C22—C23	117.0 (4)	C32S—C33S—H33A	111.8
F22—C22—C21	120.4 (3)	C34S—C33S—H33A	111.8
C23—C22—C21	122.6 (4)	C32S—C33S—H33B	111.8
F23—C23—C22	121.2 (4)	C34S—C33S—H33B	111.8
F23—C23—C24	118.9 (4)	H33A—C33S—H33B	109.5
C22—C23—C24	119.9 (4)	O3S—C34S—C33S	103.0 (6)
F24—C24—C23	120.5 (4)	O3S—C34S—H34A	111.2
F24—C24—C25	119.6 (4)	C33S—C34S—H34A	111.2
C23—C24—C25	119.9 (4)	O3S—C34S—H34B	111.2
F25—C25—C24	120.3 (4)	C33S—C34S—H34B	111.2
F25—C25—C26	120.0 (4)	H34A—C34S—H34B	109.1
C24—C25—C26	119.7 (4)	C41S—O4S—C44S	105.8 (13)
F26—C26—C25	117.4 (3)	C41S—O4S—Mo2	125.7 (12)
F26—C26—C21	120.8 (3)	C44S—O4S—Mo2	113.8 (11)
C25—C26—C21	121.6 (4)	O4S—C41S—C42S	113.5 (15)
C36—C31—C32	116.5 (4)	O4S—C41S—H41A	108.9
C36—C31—C3	121.8 (4)	C42S—C41S—H41A	108.9
C32—C31—C3	121.6 (4)	O4S—C41S—H41B	108.9
F32—C32—C33	117.3 (4)	C42S—C41S—H41B	108.9
F32—C32—C31	120.5 (4)	H41A—C41S—H41B	107.7
C33—C32—C31	122.2 (5)	C41S—C42S—C43S	96.4 (12)
F33—C33—C34	120.7 (5)	C41S—C42S—H42A	112.5
F33—C33—C32	120.2 (5)	C43S—C42S—H42A	112.5
C34—C33—C32	119.1 (5)	C41S—C42S—H42B	112.5
F34—C34—C33	119.6 (6)	C43S—C42S—H42B	112.5
F34—C34—C35	119.4 (6)	H42A—C42S—H42B	110.0
C33—C34—C35	121.0 (5)	C44S—C43S—C42S	93.6 (15)
F35—C35—C34	121.0 (5)	C44S—C43S—H43A	113.0
F35—C35—C36	120.5 (5)	C42S—C43S—H43A	113.0
C34—C35—C36	118.4 (5)	C44S—C43S—H43C	113.0
F36—C36—C31	120.6 (4)	C42S—C43S—H43C	113.0
F36—C36—C35	116.6 (4)	H43A—C43S—H43C	110.4
C31—C36—C35	122.8 (4)	C43S—C44S—O4S	100.4 (16)
C46—C41—C42	116.3 (3)	C43S—C44S—H44C	111.7
C46—C41—C4	121.8 (3)	O4S—C44S—H44C	111.7
C42—C41—C4	121.9 (3)	C43S—C44S—H44A	111.7
F42—C42—C43	117.4 (3)	O4S—C44S—H44A	111.7
F42—C42—C41	120.1 (3)	H44C—C44S—H44A	109.5
O1—C1—C11—C12	−28.1 (5)	O5ii—C3—C31—C36	−39.1 (5)
O2—C1—C11—C16	−29.3 (5)	O6—C3—C31—C32	−37.7 (5)
O3—C2—C21—C22	30.4 (5)	O7—C4—C41—C46	40.9 (5)
O4—C2—C21—C26	31.6 (5)	O8—C4—C41—C42	41.7 (5)

Table 1

Selected bond lengths (Å)

Mo1—O3i	2.096 (2)
Mo1—Mo1i	2.1090 (7)
Mo1—O1i	2.111 (2)
Mo1—O2	2.116 (2)
Mo1—O4	2.118 (2)
Mo1—O2S	2.530 (9)
Mo1—O1S	2.543 (12)
Mo2—O6	2.106 (3)
Mo2—O7ii	2.108 (2)
Mo2—Mo2ii	2.1101 (8)
Mo2—O5	2.113 (3)
Mo2—O8	2.118 (2)
Mo2—O4S	2.544 (14)
Mo2—O3S	2.552 (4)

Symmetry codes: (i) ; (ii) .