Bis(carbonyl-κC)(N,N-dimethyl-thio-carbamoyl-κC,S)(pyridine-2-thiol-ato-κN,S)(triphenyl-phosphine-κP)molybdenum(II).

There are two independent mol-ecules with similar configurations in the title complex, [Mo(C(3)H(6)NS)(C(5)H(4)NS)(C(18)H(15)P)(CO)(2)]. The geometry around the metal atom is that of a capped octa-hedron. The thio-cabamoyl and pyridine-2-thiol-ate ligands coordinate to the molybdenum metal center through the C and S atoms, and N and S atoms, respectively. NMR, IR and MS analyses are in agreement with the structure of the title compound.

Related literature

Molybdenum complexes containing Mo—S and Mo—N bonds are of special inter­est because of their relevance to a variety of molybdenum-containing enzymes (Cramer et al., 1978 ▶) and hydro­desulfurization catalysts (Anzenhofer & de Boer, 1969 ▶). For complexes of group VI metals and the pyridine-2-thiol­ate ligand, see: Baker et al. (1995 ▶); Cotton & Ilsley (1981 ▶). For related structures of thio­cabamo­yl–molybdenum complexes, see: Anderson & Hill (1993 ▶); Foreman et al. (2003 ▶); Lim et al. (2005 ▶). For bond lengths in molybdenum–carbonyl complexes, see: Yih & Lee (2008 ▶) and references therein. For the SCNMe2 ligand, see: Lin et al. (2004 ▶) and for typical bond lengths, see: Huheey (1983 ▶). For bond distances and angles in molybdenum–pyridine-2-thiol­ate complexes, see: Yih et al. (2003a ▶, 2003b ▶) and references therein.

Experimental

Crystal data

[Mo(C3H6NS)(C5H4NS)(C18H15P)(CO)2]

M = 612.53

Monoclinic,

a = 20.0947 (8) Å

b = 15.8720 (6) Å

c = 17.8596 (7) Å

β = 107.563 (1)°

V = 5430.7 (4) Å3

Z = 8

Mo Kα radiation

μ = 0.72 mm−1

T = 150 K

0.35 × 0.06 × 0.04 mm

Data collection

Bruker SMART APEX CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2007 ▶) T min = 0.95, T max = 0.97

41353 measured reflections

12460 independent reflections

8888 reflections with I > 2σ(I)

R int = 0.089

Refinement

R[F 2 > 2σ(F 2)] = 0.063

wR(F 2) = 0.123

S = 1.08

12460 reflections

653 parameters

1 restraint

H-atom parameters constrained

Δρmax = 0.96 e Å−3

Δρmin = −0.78 e Å−3

Data collection: SMART (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; 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 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810034562/bg2366sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810034562/bg2366Isup2.hkl

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

[Mo(C3H6NS)(C5H4NS)(C18H15P)(CO)2]	F(000) = 2496
Mr = 612.53	Dx = 1.498 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3107 reflections
a = 20.0947 (8) Å	θ = 2.3–19.9°
b = 15.8720 (6) Å	µ = 0.72 mm−1
c = 17.8596 (7) Å	T = 150 K
β = 107.563 (1)°	Needle, orange-red
V = 5430.7 (4) Å3	0.35 × 0.06 × 0.04 mm
Z = 8

Bruker SMART APEX CCD area-detector diffractometer	12460 independent reflections
Radiation source: fine-focus sealed tube	8888 reflections with I > 2σ(I)
graphite	Rint = 0.089
ω scans	θmax = 27.5°, θmin = 1.1°
Absorption correction: multi-scan (SADABS; Bruker, 2007)	h = −26→26
Tmin = 0.95, Tmax = 0.97	k = −20→20
41353 measured reflections	l = −23→23

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)] = 0.063	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.123	H-atom parameters constrained
S = 1.08	w = 1/[σ2(Fo2) + (0.0357P)2 + 4.9994P] where P = (Fo2 + 2Fc2)/3
12460 reflections	(Δ/σ)max = 0.001
653 parameters	Δρmax = 0.96 e Å−3
1 restraint	Δρmin = −0.78 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
Mo1	0.806022 (19)	0.49072 (2)	0.20800 (2)	0.01743 (10)
S1	0.82845 (6)	0.56981 (8)	0.09595 (7)	0.0248 (3)
S2	0.82401 (6)	0.47101 (7)	0.35379 (7)	0.0216 (2)
P1	0.93923 (6)	0.47268 (7)	0.26360 (7)	0.0170 (2)
O1	0.80516 (19)	0.3184 (2)	0.1255 (2)	0.0383 (9)
O2	0.66462 (18)	0.3986 (2)	0.1908 (2)	0.0407 (9)
N1	0.6957 (2)	0.6123 (2)	0.0831 (2)	0.0260 (9)
N2	0.81074 (18)	0.6102 (2)	0.2784 (2)	0.0210 (8)
C1	0.8062 (2)	0.3835 (3)	0.1558 (3)	0.0237 (10)
C2	0.7146 (2)	0.4383 (3)	0.2006 (3)	0.0274 (11)
C3	0.7511 (2)	0.5672 (3)	0.1156 (3)	0.0216 (10)
C4	0.6906 (3)	0.6710 (3)	0.0191 (3)	0.0397 (14)
H4A	0.7210	0.6521	−0.0114	0.060*
H4B	0.7052	0.7272	0.0406	0.060*
H4C	0.6422	0.6733	−0.0150	0.060*
C5	0.6355 (3)	0.6117 (3)	0.1140 (3)	0.0386 (14)
H5A	0.6460	0.5758	0.1608	0.058*
H5B	0.5944	0.5897	0.0739	0.058*
H5C	0.6261	0.6693	0.1280	0.058*
C6	0.8229 (2)	0.5806 (3)	0.3522 (3)	0.0222 (10)
C7	0.8324 (3)	0.6347 (3)	0.4162 (3)	0.0310 (12)
H7	0.8406	0.6131	0.4679	0.037*
C8	0.8295 (3)	0.7203 (3)	0.4025 (3)	0.0367 (13)
H8	0.8364	0.7586	0.4451	0.044*
C9	0.8167 (3)	0.7506 (3)	0.3271 (3)	0.0349 (13)
H9	0.8139	0.8095	0.3170	0.042*
C10	0.8080 (3)	0.6941 (3)	0.2670 (3)	0.0289 (11)
H10	0.7996	0.7150	0.2151	0.035*
C11	0.9890 (2)	0.4740 (3)	0.1922 (3)	0.0191 (9)
C12	1.0533 (2)	0.5140 (3)	0.2086 (3)	0.0260 (11)
H12	1.0702	0.5468	0.2550	0.031*
C13	1.0928 (2)	0.5061 (3)	0.1574 (3)	0.0320 (12)
H13	1.1369	0.5332	0.1691	0.038*
C14	1.0688 (3)	0.4595 (3)	0.0903 (3)	0.0335 (13)
H14	1.0966	0.4536	0.0560	0.040*
C15	1.0043 (3)	0.4210 (3)	0.0723 (3)	0.0338 (12)
H15	0.9872	0.3894	0.0252	0.041*
C16	0.9646 (2)	0.4288 (3)	0.1236 (3)	0.0254 (11)
H16	0.9201	0.4025	0.1112	0.030*
C17	0.9711 (2)	0.3735 (3)	0.3144 (3)	0.0192 (10)
C18	1.0428 (2)	0.3568 (3)	0.3409 (3)	0.0248 (11)
H18	1.0748	0.3978	0.3339	0.030*
C19	1.0673 (3)	0.2815 (3)	0.3770 (3)	0.0276 (11)
H19	1.1162	0.2710	0.3951	0.033*
C20	1.0214 (3)	0.2214 (3)	0.3869 (3)	0.0292 (11)
H20	1.0386	0.1698	0.4124	0.035*
C21	0.9497 (3)	0.2360 (3)	0.3598 (3)	0.0284 (11)
H21	0.9180	0.1942	0.3661	0.034*
C22	0.9252 (2)	0.3118 (3)	0.3236 (3)	0.0212 (10)
H22	0.8764	0.3217	0.3049	0.025*
C23	0.9799 (2)	0.5561 (3)	0.3320 (3)	0.0182 (9)
C24	1.0134 (2)	0.5434 (3)	0.4113 (3)	0.0224 (10)
H24	1.0184	0.4881	0.4325	0.027*
C25	1.0397 (2)	0.6121 (3)	0.4596 (3)	0.0277 (11)
H25	1.0617	0.6036	0.5142	0.033*
C26	1.0340 (3)	0.6926 (3)	0.4289 (3)	0.0300 (12)
H26	1.0530	0.7391	0.4620	0.036*
C27	1.0005 (3)	0.7054 (3)	0.3496 (3)	0.0310 (12)
H27	0.9960	0.7608	0.3284	0.037*
C28	0.9738 (2)	0.6377 (3)	0.3016 (3)	0.0247 (11)
H28	0.9509	0.6467	0.2473	0.030*
Mo2	0.674279 (19)	0.00407 (2)	0.20870 (2)	0.02074 (10)
S3	0.60303 (7)	0.10985 (8)	0.11544 (8)	0.0313 (3)
S4	0.73214 (6)	−0.03888 (8)	0.35052 (7)	0.0250 (3)
P2	0.57175 (6)	−0.01510 (8)	0.26382 (7)	0.0222 (3)
O3	0.6161 (2)	−0.1508 (2)	0.1027 (2)	0.0444 (10)
O4	0.79629 (19)	−0.1014 (2)	0.1818 (2)	0.0422 (10)
N3	0.7251 (2)	0.1167 (3)	0.0823 (2)	0.0307 (10)
N4	0.71783 (19)	0.1094 (2)	0.2930 (2)	0.0241 (9)
C29	0.6359 (2)	−0.0925 (3)	0.1423 (3)	0.0269 (10)
C30	0.7558 (3)	−0.0579 (3)	0.1958 (3)	0.0295 (11)
C31	0.6867 (2)	0.0848 (3)	0.1233 (3)	0.0251 (11)
C32	0.6979 (3)	0.1766 (4)	0.0178 (3)	0.0485 (16)
H32A	0.6470	0.1716	−0.0022	0.073*
H32B	0.7182	0.1643	−0.0245	0.073*
H32C	0.7105	0.2341	0.0370	0.073*
C33	0.7986 (3)	0.0952 (4)	0.0995 (3)	0.0406 (14)
H33A	0.8129	0.0595	0.1464	0.061*
H33B	0.8266	0.1469	0.1088	0.061*
H33C	0.8058	0.0647	0.0548	0.061*
C34	0.7465 (2)	0.0687 (3)	0.3624 (3)	0.0251 (11)
C35	0.7818 (2)	0.1125 (3)	0.4309 (3)	0.0295 (12)
H35	0.8008	0.0836	0.4792	0.035*
C36	0.7884 (3)	0.1967 (4)	0.4265 (3)	0.0372 (13)
H36	0.8135	0.2271	0.4721	0.045*
C37	0.7590 (3)	0.2404 (3)	0.3563 (3)	0.0366 (13)
H37	0.7630	0.2999	0.3538	0.044*
C38	0.7239 (3)	0.1944 (3)	0.2908 (3)	0.0314 (12)
H38	0.7034	0.2231	0.2426	0.038*
C39	0.4836 (2)	−0.0016 (3)	0.1958 (3)	0.0265 (10)
C40	0.4703 (3)	−0.0151 (3)	0.1159 (3)	0.0337 (12)
H40	0.5071	−0.0319	0.0961	0.040*
C41	0.4035 (3)	−0.0045 (3)	0.0645 (3)	0.0405 (13)
H41	0.3953	−0.0122	0.0097	0.049*
C42	0.3491 (3)	0.0170 (4)	0.0927 (3)	0.0446 (15)
H42	0.3034	0.0239	0.0574	0.054*
C43	0.3611 (3)	0.0286 (3)	0.1717 (3)	0.0337 (12)
H43	0.3234	0.0417	0.1914	0.040*
C44	0.4278 (2)	0.0212 (3)	0.2226 (3)	0.0277 (11)
H44	0.4359	0.0318	0.2770	0.033*
C45	0.5651 (2)	−0.1195 (3)	0.3041 (3)	0.0256 (11)
C46	0.5118 (3)	−0.1382 (3)	0.3360 (3)	0.0361 (13)
H46	0.4776	−0.0967	0.3358	0.043*
C47	0.5081 (3)	−0.2169 (3)	0.3680 (3)	0.0399 (14)
H47	0.4719	−0.2287	0.3906	0.048*
C48	0.5561 (3)	−0.2778 (3)	0.3675 (3)	0.0391 (14)
H48	0.5530	−0.3316	0.3895	0.047*
C49	0.6093 (3)	−0.2612 (3)	0.3350 (3)	0.0362 (13)
H49	0.6428	−0.3033	0.3346	0.043*
C50	0.6130 (3)	−0.1825 (3)	0.3032 (3)	0.0300 (12)
H50	0.6489	−0.1712	0.2802	0.036*
C51	0.5712 (2)	0.0588 (3)	0.3419 (3)	0.0244 (10)
C52	0.5847 (3)	0.0367 (4)	0.4208 (3)	0.0430 (15)
H52	0.5967	−0.0196	0.4373	0.052*
C53	0.5805 (4)	0.0973 (4)	0.4745 (4)	0.064 (2)
H53	0.5899	0.0825	0.5283	0.077*
C54	0.5627 (4)	0.1785 (4)	0.4513 (4)	0.062 (2)
H54	0.5580	0.2189	0.4886	0.074*
C55	0.5518 (3)	0.2020 (4)	0.3752 (4)	0.0512 (17)
H55	0.5411	0.2589	0.3597	0.061*
C56	0.5564 (3)	0.1425 (3)	0.3207 (3)	0.0369 (13)
H56	0.5493	0.1590	0.2678	0.044*

	U11	U22	U33	U12	U13	U23
Mo1	0.01436 (18)	0.0187 (2)	0.0181 (2)	0.00014 (16)	0.00320 (15)	0.00006 (16)
S1	0.0213 (6)	0.0303 (7)	0.0233 (6)	0.0000 (5)	0.0076 (5)	0.0035 (5)
S2	0.0211 (6)	0.0222 (6)	0.0208 (6)	0.0019 (5)	0.0053 (5)	0.0012 (5)
P1	0.0144 (5)	0.0194 (6)	0.0172 (6)	−0.0001 (4)	0.0047 (5)	0.0005 (5)
O1	0.046 (2)	0.031 (2)	0.035 (2)	−0.0014 (17)	0.0079 (18)	−0.0105 (17)
O2	0.026 (2)	0.045 (2)	0.053 (3)	−0.0123 (17)	0.0128 (18)	−0.0053 (19)
N1	0.023 (2)	0.031 (2)	0.021 (2)	0.0036 (18)	0.0017 (18)	0.0030 (18)
N2	0.0144 (18)	0.025 (2)	0.023 (2)	0.0030 (16)	0.0052 (16)	0.0034 (17)
C1	0.022 (2)	0.027 (3)	0.020 (2)	−0.002 (2)	0.003 (2)	0.004 (2)
C2	0.021 (2)	0.032 (3)	0.028 (3)	−0.001 (2)	0.006 (2)	−0.003 (2)
C3	0.020 (2)	0.022 (2)	0.019 (2)	0.0007 (19)	0.001 (2)	−0.0067 (19)
C4	0.043 (3)	0.038 (3)	0.033 (3)	0.009 (3)	0.004 (3)	0.013 (3)
C5	0.025 (3)	0.047 (3)	0.046 (4)	0.011 (2)	0.014 (3)	0.010 (3)
C6	0.016 (2)	0.023 (2)	0.027 (3)	0.0020 (19)	0.006 (2)	−0.002 (2)
C7	0.040 (3)	0.033 (3)	0.021 (3)	0.008 (2)	0.010 (2)	0.001 (2)
C8	0.043 (3)	0.031 (3)	0.035 (3)	0.001 (2)	0.011 (3)	−0.010 (2)
C9	0.043 (3)	0.022 (3)	0.036 (3)	0.006 (2)	0.008 (3)	−0.004 (2)
C10	0.029 (3)	0.029 (3)	0.028 (3)	0.005 (2)	0.007 (2)	0.005 (2)
C11	0.022 (2)	0.018 (2)	0.019 (2)	0.0009 (18)	0.0076 (19)	0.0036 (18)
C12	0.020 (2)	0.031 (3)	0.027 (3)	0.000 (2)	0.007 (2)	0.002 (2)
C13	0.023 (2)	0.036 (3)	0.039 (3)	0.001 (2)	0.013 (2)	0.011 (3)
C14	0.037 (3)	0.038 (3)	0.035 (3)	0.014 (2)	0.025 (3)	0.013 (2)
C15	0.042 (3)	0.032 (3)	0.031 (3)	0.010 (2)	0.018 (3)	0.008 (2)
C16	0.025 (3)	0.027 (3)	0.025 (3)	0.001 (2)	0.008 (2)	0.002 (2)
C17	0.019 (2)	0.024 (2)	0.014 (2)	0.0018 (19)	0.0049 (19)	−0.0022 (19)
C18	0.022 (2)	0.025 (3)	0.028 (3)	−0.002 (2)	0.008 (2)	−0.001 (2)
C19	0.025 (3)	0.033 (3)	0.023 (3)	0.010 (2)	0.005 (2)	0.002 (2)
C20	0.036 (3)	0.030 (3)	0.024 (3)	0.010 (2)	0.011 (2)	0.002 (2)
C21	0.037 (3)	0.023 (3)	0.029 (3)	0.000 (2)	0.017 (2)	0.002 (2)
C22	0.019 (2)	0.026 (3)	0.019 (2)	0.0036 (19)	0.007 (2)	−0.001 (2)
C23	0.015 (2)	0.022 (2)	0.019 (2)	−0.0005 (18)	0.0072 (19)	0.0001 (19)
C24	0.018 (2)	0.024 (2)	0.027 (3)	0.0012 (19)	0.009 (2)	0.002 (2)
C25	0.023 (3)	0.040 (3)	0.016 (2)	−0.006 (2)	0.001 (2)	−0.003 (2)
C26	0.028 (3)	0.030 (3)	0.029 (3)	−0.006 (2)	0.005 (2)	−0.010 (2)
C27	0.036 (3)	0.024 (3)	0.032 (3)	−0.007 (2)	0.008 (2)	−0.001 (2)
C28	0.029 (3)	0.025 (3)	0.019 (3)	0.000 (2)	0.005 (2)	0.000 (2)
Mo2	0.0189 (2)	0.0235 (2)	0.0214 (2)	−0.00080 (17)	0.00855 (16)	−0.00052 (18)
S3	0.0245 (6)	0.0370 (7)	0.0332 (8)	0.0063 (6)	0.0101 (6)	0.0067 (6)
S4	0.0227 (6)	0.0285 (6)	0.0235 (6)	−0.0003 (5)	0.0067 (5)	0.0028 (5)
P2	0.0190 (6)	0.0274 (7)	0.0207 (6)	−0.0007 (5)	0.0070 (5)	0.0000 (5)
O3	0.053 (3)	0.036 (2)	0.046 (3)	−0.0092 (19)	0.018 (2)	−0.0191 (19)
O4	0.037 (2)	0.040 (2)	0.056 (3)	0.0087 (18)	0.024 (2)	−0.0011 (19)
N3	0.028 (2)	0.035 (2)	0.028 (2)	−0.0039 (19)	0.0072 (19)	0.0084 (19)
N4	0.020 (2)	0.029 (2)	0.028 (2)	−0.0029 (17)	0.0138 (18)	−0.0053 (18)
C29	0.020 (2)	0.031 (2)	0.029 (3)	−0.0027 (19)	0.006 (2)	−0.0050 (17)
C30	0.029 (3)	0.031 (3)	0.031 (3)	0.004 (2)	0.012 (2)	0.004 (2)
C31	0.023 (2)	0.031 (3)	0.025 (3)	−0.004 (2)	0.011 (2)	−0.008 (2)
C32	0.043 (4)	0.052 (4)	0.047 (4)	−0.011 (3)	0.007 (3)	0.023 (3)
C33	0.024 (3)	0.050 (4)	0.050 (4)	−0.007 (3)	0.014 (3)	0.004 (3)
C34	0.019 (2)	0.033 (3)	0.025 (3)	0.000 (2)	0.009 (2)	−0.004 (2)
C35	0.025 (3)	0.041 (3)	0.024 (3)	0.002 (2)	0.011 (2)	−0.010 (2)
C36	0.029 (3)	0.047 (4)	0.036 (3)	−0.008 (3)	0.011 (3)	−0.020 (3)
C37	0.038 (3)	0.034 (3)	0.046 (4)	−0.012 (2)	0.024 (3)	−0.013 (3)
C38	0.029 (3)	0.030 (3)	0.041 (3)	−0.005 (2)	0.019 (2)	−0.003 (2)
C39	0.023 (2)	0.029 (3)	0.027 (3)	−0.003 (2)	0.006 (2)	−0.005 (2)
C40	0.026 (3)	0.046 (3)	0.027 (3)	−0.009 (2)	0.005 (2)	−0.009 (2)
C41	0.033 (3)	0.049 (4)	0.034 (3)	−0.006 (3)	0.001 (2)	−0.006 (3)
C42	0.024 (3)	0.057 (4)	0.046 (4)	0.000 (3)	0.000 (3)	−0.007 (3)
C43	0.021 (2)	0.040 (3)	0.042 (3)	−0.002 (2)	0.011 (2)	0.001 (3)
C44	0.025 (2)	0.028 (3)	0.031 (3)	0.000 (2)	0.009 (2)	0.002 (2)
C45	0.023 (2)	0.031 (3)	0.022 (3)	−0.005 (2)	0.005 (2)	−0.001 (2)
C46	0.033 (3)	0.039 (3)	0.038 (3)	−0.004 (2)	0.014 (3)	0.004 (3)
C47	0.041 (3)	0.042 (3)	0.040 (3)	−0.016 (3)	0.016 (3)	0.003 (3)
C48	0.045 (3)	0.029 (3)	0.039 (3)	−0.018 (3)	0.006 (3)	−0.003 (3)
C49	0.042 (3)	0.028 (3)	0.036 (3)	−0.005 (2)	0.007 (3)	−0.004 (2)
C50	0.029 (3)	0.030 (3)	0.031 (3)	−0.004 (2)	0.008 (2)	−0.002 (2)
C51	0.021 (2)	0.030 (3)	0.026 (3)	−0.001 (2)	0.012 (2)	−0.006 (2)
C52	0.063 (4)	0.041 (3)	0.027 (3)	−0.012 (3)	0.016 (3)	0.000 (3)
C53	0.108 (6)	0.060 (5)	0.035 (4)	−0.028 (4)	0.037 (4)	−0.017 (3)
C54	0.090 (5)	0.051 (4)	0.060 (5)	−0.026 (4)	0.049 (4)	−0.030 (4)
C55	0.053 (4)	0.037 (3)	0.068 (5)	−0.006 (3)	0.026 (4)	−0.018 (3)
C56	0.038 (3)	0.041 (3)	0.033 (3)	−0.004 (3)	0.013 (3)	−0.006 (3)

Mo1—C1	1.941 (5)	Mo2—C29	1.948 (5)
Mo1—C2	1.984 (5)	Mo2—C30	1.982 (5)
Mo1—C3	2.077 (5)	Mo2—C31	2.064 (5)
Mo1—N2	2.261 (4)	Mo2—N4	2.243 (4)
Mo1—S1	2.5156 (12)	Mo2—S3	2.4907 (13)
Mo1—S2	2.5378 (12)	Mo2—S4	2.5407 (12)
Mo1—P1	2.5746 (11)	Mo2—P2	2.5555 (12)
S1—C3	1.694 (5)	S3—C31	1.692 (5)
S2—C6	1.739 (5)	S4—C34	1.735 (5)
P1—C23	1.819 (4)	P2—C51	1.825 (5)
P1—C17	1.833 (5)	P2—C45	1.828 (5)
P1—C11	1.842 (4)	P2—C39	1.833 (5)
O1—C1	1.163 (5)	O3—C29	1.161 (5)
O2—C2	1.153 (5)	O4—C30	1.151 (6)
N1—C3	1.304 (5)	N3—C31	1.315 (6)
N1—C4	1.454 (6)	N3—C33	1.454 (6)
N1—C5	1.472 (6)	N3—C32	1.468 (6)
N2—C10	1.346 (6)	N4—C38	1.356 (6)
N2—C6	1.351 (6)	N4—C34	1.361 (6)
C4—H4A	0.9800	C32—H32A	0.9800
C4—H4B	0.9800	C32—H32B	0.9800
C4—H4C	0.9800	C32—H32C	0.9800
C5—H5A	0.9800	C33—H33A	0.9800
C5—H5B	0.9800	C33—H33B	0.9800
C5—H5C	0.9800	C33—H33C	0.9800
C6—C7	1.396 (6)	C34—C35	1.399 (6)
C7—C8	1.380 (7)	C35—C36	1.348 (7)
C7—H7	0.9500	C35—H35	0.9500
C8—C9	1.379 (7)	C36—C37	1.398 (7)
C8—H8	0.9500	C36—H36	0.9500
C9—C10	1.368 (7)	C37—C38	1.378 (7)
C9—H9	0.9500	C37—H37	0.9500
C10—H10	0.9500	C38—H38	0.9500
C11—C16	1.376 (6)	C39—C40	1.387 (6)
C11—C12	1.390 (6)	C39—C44	1.393 (6)
C12—C13	1.385 (6)	C40—C41	1.387 (7)
C12—H12	0.9500	C40—H40	0.9500
C13—C14	1.366 (7)	C41—C42	1.377 (7)
C13—H13	0.9500	C41—H41	0.9500
C14—C15	1.379 (7)	C42—C43	1.371 (7)
C14—H14	0.9500	C42—H42	0.9500
C15—C16	1.390 (6)	C43—C44	1.379 (7)
C15—H15	0.9500	C43—H43	0.9500
C16—H16	0.9500	C44—H44	0.9500
C17—C22	1.389 (6)	C45—C46	1.388 (6)
C17—C18	1.399 (6)	C45—C50	1.390 (7)
C18—C19	1.377 (6)	C46—C47	1.386 (7)
C18—H18	0.9500	C46—H46	0.9500
C19—C20	1.375 (7)	C47—C48	1.367 (8)
C19—H19	0.9500	C47—H47	0.9500
C20—C21	1.394 (7)	C48—C49	1.387 (7)
C20—H20	0.9500	C48—H48	0.9500
C21—C22	1.384 (6)	C49—C50	1.384 (7)
C21—H21	0.9500	C49—H49	0.9500
C22—H22	0.9500	C50—H50	0.9500
C23—C24	1.387 (6)	C51—C56	1.389 (7)
C23—C28	1.396 (6)	C51—C52	1.396 (7)
C24—C25	1.392 (6)	C52—C53	1.380 (8)
C24—H24	0.9500	C52—H52	0.9500
C25—C26	1.382 (7)	C53—C54	1.367 (9)
C25—H25	0.9500	C53—H53	0.9500
C26—C27	1.387 (7)	C54—C55	1.362 (9)
C26—H26	0.9500	C54—H54	0.9500
C27—C28	1.379 (6)	C55—C56	1.379 (7)
C27—H27	0.9500	C55—H55	0.9500
C28—H28	0.9500	C56—H56	0.9500
C1—Mo1—C2	74.69 (19)	C29—Mo2—C30	74.2 (2)
C1—Mo1—C3	102.06 (18)	C29—Mo2—C31	98.75 (19)
C2—Mo1—C3	86.17 (19)	C30—Mo2—C31	86.17 (19)
C1—Mo1—N2	175.17 (16)	C29—Mo2—N4	175.61 (17)
C2—Mo1—N2	105.77 (17)	C30—Mo2—N4	106.20 (18)
C3—Mo1—N2	82.77 (15)	C31—Mo2—N4	85.63 (16)
C1—Mo1—S1	91.66 (14)	C29—Mo2—S3	94.65 (15)
C2—Mo1—S1	122.74 (14)	C30—Mo2—S3	125.80 (14)
C3—Mo1—S1	41.95 (13)	C31—Mo2—S3	42.35 (13)
N2—Mo1—S1	92.07 (10)	N4—Mo2—S3	88.60 (11)
C1—Mo1—S2	111.36 (14)	C29—Mo2—S4	111.94 (15)
C2—Mo1—S2	81.89 (14)	C30—Mo2—S4	80.62 (15)
C3—Mo1—S2	139.81 (12)	C31—Mo2—S4	141.47 (13)
N2—Mo1—S2	64.16 (10)	N4—Mo2—S4	64.05 (11)
S1—Mo1—S2	150.87 (4)	S3—Mo2—S4	147.71 (4)
C1—Mo1—P1	86.29 (14)	C29—Mo2—P2	85.62 (14)
C2—Mo1—P1	144.36 (14)	C30—Mo2—P2	140.90 (14)
C3—Mo1—P1	127.78 (13)	C31—Mo2—P2	130.56 (13)
N2—Mo1—P1	90.83 (9)	N4—Mo2—P2	91.54 (9)
S1—Mo1—P1	86.98 (4)	S3—Mo2—P2	88.30 (4)
S2—Mo1—P1	77.35 (4)	S4—Mo2—P2	76.33 (4)
C3—S1—Mo1	55.04 (16)	C31—S3—Mo2	55.22 (17)
C6—S2—Mo1	82.13 (16)	C34—S4—Mo2	82.35 (17)
C23—P1—C17	105.9 (2)	C51—P2—C45	105.3 (2)
C23—P1—C11	103.22 (19)	C51—P2—C39	101.8 (2)
C17—P1—C11	99.83 (19)	C45—P2—C39	101.3 (2)
C23—P1—Mo1	112.48 (14)	C51—P2—Mo2	114.16 (15)
C17—P1—Mo1	116.98 (14)	C45—P2—Mo2	115.02 (16)
C11—P1—Mo1	116.74 (15)	C39—P2—Mo2	117.41 (16)
C3—N1—C4	123.4 (4)	C31—N3—C33	121.4 (4)
C3—N1—C5	121.1 (4)	C31—N3—C32	123.0 (4)
C4—N1—C5	115.3 (4)	C33—N3—C32	115.5 (4)
C10—N2—C6	118.6 (4)	C38—N4—C34	118.8 (4)
C10—N2—Mo1	138.9 (3)	C38—N4—Mo2	137.9 (3)
C6—N2—Mo1	102.5 (3)	C34—N4—Mo2	103.3 (3)
O1—C1—Mo1	178.3 (4)	O3—C29—Mo2	176.9 (4)
O2—C2—Mo1	170.3 (4)	O4—C30—Mo2	170.4 (5)
N1—C3—S1	127.4 (4)	N3—C31—S3	126.8 (4)
N1—C3—Mo1	148.5 (4)	N3—C31—Mo2	150.8 (4)
S1—C3—Mo1	83.00 (19)	S3—C31—Mo2	82.43 (19)
N1—C4—H4A	109.5	N3—C32—H32A	109.5
N1—C4—H4B	109.5	N3—C32—H32B	109.5
H4A—C4—H4B	109.5	H32A—C32—H32B	109.5
N1—C4—H4C	109.5	N3—C32—H32C	109.5
H4A—C4—H4C	109.5	H32A—C32—H32C	109.5
H4B—C4—H4C	109.5	H32B—C32—H32C	109.5
N1—C5—H5A	109.5	N3—C33—H33A	109.5
N1—C5—H5B	109.5	N3—C33—H33B	109.5
H5A—C5—H5B	109.5	H33A—C33—H33B	109.5
N1—C5—H5C	109.5	N3—C33—H33C	109.5
H5A—C5—H5C	109.5	H33A—C33—H33C	109.5
H5B—C5—H5C	109.5	H33B—C33—H33C	109.5
N2—C6—C7	121.7 (4)	N4—C34—C35	121.6 (5)
N2—C6—S2	111.2 (3)	N4—C34—S4	110.3 (3)
C7—C6—S2	127.1 (4)	C35—C34—S4	128.1 (4)
C8—C7—C6	118.2 (5)	C36—C35—C34	118.3 (5)
C8—C7—H7	120.9	C36—C35—H35	120.8
C6—C7—H7	120.9	C34—C35—H35	120.8
C9—C8—C7	120.2 (5)	C35—C36—C37	121.4 (5)
C9—C8—H8	119.9	C35—C36—H36	119.3
C7—C8—H8	119.9	C37—C36—H36	119.3
C10—C9—C8	118.6 (5)	C38—C37—C36	117.9 (5)
C10—C9—H9	120.7	C38—C37—H37	121.0
C8—C9—H9	120.7	C36—C37—H37	121.0
N2—C10—C9	122.8 (5)	N4—C38—C37	122.0 (5)
N2—C10—H10	118.6	N4—C38—H38	119.0
C9—C10—H10	118.6	C37—C38—H38	119.0
C16—C11—C12	118.9 (4)	C40—C39—C44	117.9 (4)
C16—C11—P1	119.3 (3)	C40—C39—P2	120.8 (4)
C12—C11—P1	121.6 (3)	C44—C39—P2	121.3 (4)
C13—C12—C11	120.1 (5)	C39—C40—C41	120.6 (5)
C13—C12—H12	120.0	C39—C40—H40	119.7
C11—C12—H12	120.0	C41—C40—H40	119.7
C14—C13—C12	120.5 (5)	C42—C41—C40	120.3 (5)
C14—C13—H13	119.8	C42—C41—H41	119.9
C12—C13—H13	119.8	C40—C41—H41	119.9
C13—C14—C15	120.2 (5)	C43—C42—C41	119.8 (5)
C13—C14—H14	119.9	C43—C42—H42	120.1
C15—C14—H14	119.9	C41—C42—H42	120.1
C14—C15—C16	119.5 (5)	C42—C43—C44	120.1 (5)
C14—C15—H15	120.3	C42—C43—H43	119.9
C16—C15—H15	120.3	C44—C43—H43	119.9
C11—C16—C15	120.9 (5)	C43—C44—C39	121.2 (5)
C11—C16—H16	119.6	C43—C44—H44	119.4
C15—C16—H16	119.6	C39—C44—H44	119.4
C22—C17—C18	118.5 (4)	C46—C45—C50	118.3 (5)
C22—C17—P1	121.3 (3)	C46—C45—P2	120.8 (4)
C18—C17—P1	120.1 (3)	C50—C45—P2	120.9 (4)
C19—C18—C17	120.7 (4)	C47—C46—C45	120.4 (5)
C19—C18—H18	119.6	C47—C46—H46	119.8
C17—C18—H18	119.6	C45—C46—H46	119.8
C20—C19—C18	120.1 (5)	C48—C47—C46	120.6 (5)
C20—C19—H19	119.9	C48—C47—H47	119.7
C18—C19—H19	119.9	C46—C47—H47	119.7
C19—C20—C21	120.3 (5)	C47—C48—C49	120.2 (5)
C19—C20—H20	119.9	C47—C48—H48	119.9
C21—C20—H20	119.9	C49—C48—H48	119.9
C22—C21—C20	119.4 (5)	C50—C49—C48	119.1 (5)
C22—C21—H21	120.3	C50—C49—H49	120.5
C20—C21—H21	120.3	C48—C49—H49	120.5
C21—C22—C17	120.9 (4)	C49—C50—C45	121.4 (5)
C21—C22—H22	119.5	C49—C50—H50	119.3
C17—C22—H22	119.5	C45—C50—H50	119.3
C24—C23—C28	119.3 (4)	C56—C51—C52	118.4 (5)
C24—C23—P1	124.2 (3)	C56—C51—P2	117.1 (4)
C28—C23—P1	116.5 (3)	C52—C51—P2	124.5 (4)
C23—C24—C25	119.8 (4)	C53—C52—C51	119.6 (6)
C23—C24—H24	120.1	C53—C52—H52	120.2
C25—C24—H24	120.1	C51—C52—H52	120.2
C26—C25—C24	120.5 (4)	C54—C53—C52	120.7 (6)
C26—C25—H25	119.8	C54—C53—H53	119.7
C24—C25—H25	119.8	C52—C53—H53	119.7
C25—C26—C27	119.8 (5)	C55—C54—C53	120.7 (6)
C25—C26—H26	120.1	C55—C54—H54	119.6
C27—C26—H26	120.1	C53—C54—H54	119.6
C28—C27—C26	119.9 (5)	C54—C55—C56	119.4 (6)
C28—C27—H27	120.0	C54—C55—H55	120.3
C26—C27—H27	120.0	C56—C55—H55	120.3
C27—C28—C23	120.7 (4)	C55—C56—C51	121.2 (5)
C27—C28—H28	119.7	C55—C56—H56	119.4
C23—C28—H28	119.7	C51—C56—H56	119.4