Tetra-n-butyl­ammonium μ-bromo-di-μ-cyclo­hexane­thiol­ato-bis­[tri­carbonyl­molybdenum(I)]

The reaction of [Mo₂(SC₆H₁₁)₂(CO)₈] and (C₄H₉)₄NBr in acetone affords a new dinuclear molybdenum(I) complex, [(C₄H₉)₄N][Mo₂Br(C₆H₁₁S)₂(CO)₆]. The crystal structure revealed the MoS₂Mo core to be planar; the Br atom coordinates to two Mo atoms, forming another bridge.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.028
• wR factor = 0.075
• Data-to-parameter ratio = 22.6

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Mo1    -   Br1     ..      47.37 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Mo1    -   C2      ..      11.39 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Mo2    -   Br1     ..      12.88 su

Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            gray
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.70 mm
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          1
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.63 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.04 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     -   C2      ..       5.07 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo1    -   S1      ..       8.20 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo1    -   S2      ..       7.20 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo1    -   C1      ..       7.65 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo1    -   C3      ..       9.47 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo2    -   S1      ..       6.92 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo2    -   S2      ..       7.84 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo2    -   C4      ..       8.94 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo2    -   C5      ..       5.44 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo2    -   C6      ..       8.82 su
PLAT320_ALERT_2_C Check Hybridisation of  C23    in Main Residue .          ?
PLAT322_ALERT_2_C Check Hybridisation of  H23A   in Main Residue .          ?
PLAT322_ALERT_2_C Check Hybridisation of  H23B   in Main Residue .          ?
PLAT732_ALERT_1_C Angle   Calc    75.90(1), Rep    75.90(4) ......       4.00 su-Rat
              S1   -MO1  -BR1     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    76.69(1), Rep    76.69(3) ......       3.00 su-Rat
              S2   -MO1  -BR1     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    54.30(1), Rep    54.30(3) ......       3.00 su-Rat
              S2   -MO1  -MO2     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    77.23(1), Rep    77.23(3) ......       3.00 su-Rat
              S2   -MO2  -BR1     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    76.09(1), Rep    76.09(4) ......       4.00 su-Rat
              S1   -MO2  -BR1     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    62.14(1), Rep    62.14(3) ......       3.00 su-Rat
              MO2  -BR1  -MO1     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    71.01(1), Rep    71.01(3) ......       3.00 su-Rat
              MO1  -S1   -MO2     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    71.00(1), Rep    71.00(3) ......       3.00 su-Rat
              MO2  -S2   -MO1     1.555   1.555   1.555

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  28 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  17 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: CrystalClear (Rigaku/MSC, 2004); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXTL (Siemens, 1994); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Tetra-n-butlyammonium µ-bromo-di-µ-cyclohexanethiolato-bis[tricarbonylmolybdenum(I)]

Crystal data

(C16H36N)[Mo2Br(C6H11S)2(CO)6]	F(000) = 1872
Mr = 912.72	Dx = 1.452 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 10.738 (5) Å	Cell parameters from 9089 reflections
b = 19.953 (10) Å	θ = 3.0–27.5°
c = 19.498 (9) Å	µ = 1.70 mm^−1
β = 91.863 (5)°	T = 293 K
V = 4175 (3) Å^3	Prism, gray
Z = 4	0.70 × 0.30 × 0.25 mm

Data collection

Rigaku Mercury CCD diffractometer	9485 independent reflections
Radiation source: rotating-anode generator	8809 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.019
ω scans and φ	θmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2004)	h = −13→13
Tmin = 0.529, Tmax = 0.654	k = −25→25
31610 measured reflections	l = −25→23

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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.075	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0445P)^2 + 2.1794P] where P = (Fo^2 + 2Fc^2)/3
9485 reflections	(Δ/σ)max = 0.003
419 parameters	Δρmax = 1.19 e Å^−3
2 restraints	Δρmin = −0.78 e Å^−3

Special details

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.

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

	x	y	z	Uiso*/Ueq
Mo1	0.433032 (15)	0.129191 (8)	0.694598 (8)	0.01657 (5)
Mo2	0.694062 (15)	0.132085 (8)	0.669002 (8)	0.01716 (5)
N1	0.58727 (14)	0.17065 (8)	0.37122 (8)	0.0174 (3)
Br1	0.53567 (2)	0.047060 (10)	0.595848 (10)	0.02411 (6)
S1	0.53528 (4)	0.20783 (2)	0.61718 (2)	0.01760 (9)
S2	0.59670 (5)	0.06693 (2)	0.75995 (2)	0.01920 (10)
O1	0.17886 (16)	0.18924 (9)	0.63501 (10)	0.0435 (4)
O2	0.39612 (15)	0.23313 (8)	0.80949 (8)	0.0307 (3)
O3	0.24745 (16)	0.02805 (8)	0.76300 (9)	0.0374 (4)
O4	0.80670 (15)	0.23974 (8)	0.76668 (8)	0.0344 (4)
O5	0.9238 (2)	0.03677 (14)	0.70330 (13)	0.0804 (9)
O6	0.86373 (16)	0.19179 (10)	0.55445 (9)	0.0400 (4)
C1	0.2726 (2)	0.16631 (11)	0.65283 (11)	0.0268 (4)
C2	0.40931 (18)	0.19357 (10)	0.76665 (10)	0.0214 (4)
C3	0.3164 (2)	0.06361 (10)	0.73843 (11)	0.0238 (4)
C4	0.76612 (18)	0.19845 (10)	0.72964 (10)	0.0224 (4)
C5	0.8400 (2)	0.07007 (14)	0.69029 (13)	0.0411 (6)
C6	0.8015 (2)	0.16914 (11)	0.59459 (11)	0.0254 (4)
C7	0.54608 (18)	0.29252 (9)	0.65473 (10)	0.0198 (4)
H7A	0.5639	0.2886	0.7042	0.024*
C8	0.6518 (2)	0.33034 (10)	0.62215 (13)	0.0308 (5)
H8A	0.6372	0.3322	0.5728	0.037*
H8B	0.7296	0.3068	0.6312	0.037*
C9	0.6617 (2)	0.40191 (11)	0.65102 (18)	0.0464 (7)
H9A	0.6835	0.4000	0.6996	0.056*
H9B	0.7273	0.4259	0.6283	0.056*
C10	0.5383 (2)	0.43958 (11)	0.64030 (16)	0.0396 (6)
H10A	0.5448	0.4834	0.6616	0.048*
H10B	0.5210	0.4459	0.5916	0.048*
C11	0.4323 (2)	0.40082 (11)	0.67130 (13)	0.0322 (5)
H11A	0.3545	0.4242	0.6616	0.039*
H11B	0.4453	0.3990	0.7207	0.039*
C12	0.42259 (19)	0.32947 (10)	0.64308 (12)	0.0259 (4)
H12A	0.3569	0.3056	0.6658	0.031*
H12B	0.4014	0.3309	0.5944	0.031*
C13	0.62353 (18)	0.10496 (10)	0.84543 (10)	0.0195 (4)
H13A	0.6120	0.1536	0.8419	0.023*
C14	0.5279 (2)	0.07637 (12)	0.89380 (11)	0.0291 (5)
H14A	0.5343	0.0279	0.8946	0.035*
H14B	0.4447	0.0881	0.8772	0.035*
C15	0.5497 (2)	0.10391 (14)	0.96664 (11)	0.0374 (6)
H15A	0.5348	0.1519	0.9665	0.045*
H15B	0.4911	0.0833	0.9970	0.045*
C16	0.6820 (2)	0.09008 (15)	0.99336 (12)	0.0407 (6)
H16A	0.6944	0.1102	1.0383	0.049*
H16B	0.6942	0.0421	0.9981	0.049*
C17	0.7770 (2)	0.11818 (13)	0.94511 (12)	0.0322 (5)
H17A	0.8602	0.1065	0.9618	0.039*
H17B	0.7706	0.1667	0.9441	0.039*
C18	0.7556 (2)	0.09040 (11)	0.87215 (11)	0.0261 (4)
H18A	0.8148	0.1106	0.8418	0.031*
H18B	0.7696	0.0424	0.8724	0.031*
C19	0.49736 (18)	0.15693 (10)	0.42810 (10)	0.0211 (4)
H19A	0.5258	0.1809	0.4690	0.025*
H19B	0.4995	0.1094	0.4387	0.025*
C20	0.3628 (2)	0.17712 (12)	0.41103 (11)	0.0286 (5)
H20A	0.3606	0.2234	0.3958	0.034*
H20B	0.3300	0.1494	0.3738	0.034*
C21	0.2822 (2)	0.16942 (16)	0.47210 (13)	0.0418 (6)
H21A	0.3089	0.2013	0.5071	0.050*
H21B	0.2935	0.1248	0.4910	0.050*
C22	0.1453 (2)	0.18033 (16)	0.45476 (15)	0.0470 (7)
H22A	0.0982	0.1748	0.4954	0.070*
H22B	0.1178	0.1483	0.4209	0.070*
H22C	0.1332	0.2248	0.4370	0.070*
C23	0.59196 (19)	0.24496 (9)	0.35372 (10)	0.0203 (4)
H23A	0.5780	0.2601	0.3090	0.024*
C24	0.6204 (2)	0.29340 (10)	0.41247 (11)	0.0243 (4)
H24A	0.6966	0.2801	0.4369	0.029*
H24B	0.5531	0.2928	0.4445	0.029*
C25	0.6349 (2)	0.36371 (10)	0.38296 (12)	0.0283 (5)
H25A	0.6999	0.3630	0.3495	0.034*
H25B	0.5578	0.3764	0.3592	0.034*
C26	0.6674 (2)	0.41628 (11)	0.43723 (13)	0.0345 (5)
H26A	0.6753	0.4593	0.4157	0.052*
H26B	0.7448	0.4046	0.4602	0.052*
H26C	0.6027	0.4181	0.4700	0.052*
C27	0.54186 (18)	0.13304 (9)	0.30684 (10)	0.0189 (4)
H27A	0.5196	0.0878	0.3199	0.023*
H27B	0.4668	0.1547	0.2889	0.023*
C28	0.6348 (2)	0.12913 (10)	0.24977 (11)	0.0245 (4)
H28A	0.7017	0.0985	0.2627	0.029*
H28B	0.6707	0.1730	0.2421	0.029*
C29	0.5673 (2)	0.10435 (11)	0.18366 (10)	0.0260 (4)
H29A	0.6281	0.0854	0.1534	0.031*
H29B	0.5096	0.0690	0.1952	0.031*
C30	0.4965 (2)	0.15972 (14)	0.14602 (12)	0.0380 (6)
H30A	0.4563	0.1418	0.1053	0.057*
H30B	0.5535	0.1944	0.1336	0.057*
H30C	0.4349	0.1780	0.1753	0.057*
C31	0.71743 (18)	0.14790 (10)	0.39434 (10)	0.0213 (4)
H31A	0.7432	0.1736	0.4346	0.026*
H31B	0.7745	0.1584	0.3583	0.026*
C32	0.72985 (19)	0.07366 (10)	0.41149 (11)	0.0242 (4)
H32A	0.6871	0.0473	0.3762	0.029*
H32B	0.6913	0.0646	0.4548	0.029*
C33	0.8670 (2)	0.05365 (11)	0.41629 (12)	0.0288 (5)
H33A	0.9043	0.0615	0.3724	0.035*
H33B	0.9101	0.0815	0.4502	0.035*
C34	0.8834 (2)	−0.01980 (12)	0.43608 (14)	0.0403 (6)
H34A	0.9705	−0.0306	0.4387	0.060*
H34B	0.8422	−0.0476	0.4021	0.060*
H34C	0.8477	−0.0275	0.4799	0.060*
H23B	0.6630 (18)	0.2472 (12)	0.3244 (11)	0.026 (6)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mo1	0.01770 (9)	0.01561 (8)	0.01653 (9)	−0.00204 (5)	0.00255 (6)	−0.00102 (5)
Mo2	0.01834 (9)	0.01815 (9)	0.01522 (9)	0.00153 (6)	0.00409 (6)	−0.00053 (5)
N1	0.0163 (8)	0.0191 (7)	0.0168 (7)	−0.0022 (6)	0.0010 (6)	0.0014 (6)
Br1	0.03326 (12)	0.01952 (10)	0.01971 (10)	−0.00608 (8)	0.00322 (8)	−0.00406 (7)
S1	0.0197 (2)	0.0163 (2)	0.0168 (2)	−0.00157 (16)	0.00129 (17)	−0.00077 (16)
S2	0.0237 (2)	0.0177 (2)	0.0164 (2)	0.00151 (17)	0.00384 (18)	−0.00030 (16)
O1	0.0280 (9)	0.0460 (10)	0.0559 (12)	0.0072 (8)	−0.0061 (8)	0.0033 (9)
O2	0.0305 (8)	0.0291 (8)	0.0327 (8)	0.0036 (6)	0.0069 (6)	−0.0099 (6)
O3	0.0393 (9)	0.0270 (8)	0.0469 (10)	−0.0078 (7)	0.0167 (8)	0.0034 (7)
O4	0.0351 (9)	0.0403 (9)	0.0275 (8)	−0.0117 (7)	−0.0040 (7)	−0.0047 (7)
O5	0.0634 (15)	0.105 (2)	0.0747 (16)	0.0590 (14)	0.0318 (13)	0.0421 (14)
O6	0.0353 (9)	0.0554 (11)	0.0302 (9)	−0.0065 (8)	0.0138 (7)	0.0042 (8)
C1	0.0259 (11)	0.0249 (10)	0.0295 (11)	−0.0042 (8)	0.0005 (9)	0.0007 (8)
C2	0.0173 (9)	0.0230 (9)	0.0240 (10)	−0.0001 (7)	0.0021 (7)	0.0023 (8)
C3	0.0256 (10)	0.0209 (9)	0.0250 (10)	0.0007 (8)	0.0044 (8)	−0.0031 (8)
C4	0.0183 (9)	0.0294 (10)	0.0196 (9)	−0.0029 (8)	0.0036 (7)	0.0039 (8)
C5	0.0391 (14)	0.0486 (15)	0.0366 (13)	0.0194 (12)	0.0152 (11)	0.0129 (11)
C6	0.0238 (10)	0.0305 (11)	0.0219 (10)	0.0009 (8)	0.0032 (8)	−0.0026 (8)
C7	0.0220 (10)	0.0155 (8)	0.0219 (9)	−0.0013 (7)	0.0010 (7)	−0.0009 (7)
C8	0.0236 (11)	0.0183 (10)	0.0512 (14)	−0.0016 (8)	0.0104 (10)	0.0000 (9)
C9	0.0314 (13)	0.0193 (11)	0.089 (2)	−0.0056 (9)	0.0150 (13)	−0.0085 (12)
C10	0.0369 (13)	0.0173 (10)	0.0656 (18)	−0.0010 (9)	0.0177 (12)	−0.0014 (10)
C11	0.0291 (12)	0.0213 (10)	0.0470 (14)	0.0029 (8)	0.0137 (10)	−0.0039 (9)
C12	0.0205 (10)	0.0210 (10)	0.0365 (12)	0.0009 (8)	0.0051 (9)	0.0007 (8)
C13	0.0216 (10)	0.0202 (9)	0.0168 (9)	0.0027 (7)	0.0042 (7)	−0.0008 (7)
C14	0.0298 (11)	0.0389 (12)	0.0190 (10)	−0.0075 (9)	0.0060 (8)	−0.0002 (8)
C15	0.0358 (13)	0.0570 (16)	0.0201 (11)	−0.0080 (11)	0.0101 (9)	−0.0060 (10)
C16	0.0456 (15)	0.0575 (16)	0.0189 (11)	−0.0071 (12)	−0.0014 (10)	0.0035 (10)
C17	0.0273 (11)	0.0442 (13)	0.0246 (11)	0.0002 (10)	−0.0041 (9)	0.0005 (9)
C18	0.0243 (10)	0.0313 (11)	0.0227 (10)	0.0063 (8)	0.0016 (8)	0.0032 (8)
C19	0.0232 (10)	0.0232 (9)	0.0172 (9)	−0.0037 (8)	0.0046 (7)	0.0015 (7)
C20	0.0232 (10)	0.0371 (12)	0.0259 (11)	0.0008 (9)	0.0080 (8)	0.0065 (9)
C21	0.0291 (12)	0.0653 (18)	0.0315 (13)	−0.0022 (12)	0.0086 (10)	0.0100 (12)
C22	0.0305 (13)	0.0600 (17)	0.0512 (16)	−0.0048 (12)	0.0137 (12)	0.0048 (13)
C23	0.0239 (10)	0.0188 (9)	0.0182 (9)	−0.0015 (7)	0.0037 (7)	0.0033 (7)
C24	0.0303 (11)	0.0186 (9)	0.0242 (10)	−0.0029 (8)	0.0035 (8)	−0.0013 (7)
C25	0.0323 (12)	0.0200 (10)	0.0327 (12)	−0.0017 (8)	0.0045 (9)	0.0024 (8)
C26	0.0398 (13)	0.0207 (10)	0.0433 (14)	−0.0036 (9)	0.0044 (11)	−0.0025 (9)
C27	0.0187 (9)	0.0213 (9)	0.0167 (9)	−0.0019 (7)	0.0002 (7)	−0.0014 (7)
C28	0.0228 (10)	0.0296 (11)	0.0212 (10)	0.0005 (8)	0.0044 (8)	−0.0022 (8)
C29	0.0310 (12)	0.0281 (11)	0.0192 (10)	−0.0027 (8)	0.0069 (8)	−0.0045 (7)
C30	0.0378 (13)	0.0508 (15)	0.0252 (11)	0.0122 (11)	−0.0026 (10)	−0.0053 (10)
C31	0.0186 (9)	0.0220 (9)	0.0230 (10)	−0.0025 (7)	−0.0014 (8)	0.0022 (7)
C32	0.0227 (10)	0.0208 (9)	0.0290 (11)	−0.0026 (8)	−0.0013 (8)	0.0033 (8)
C33	0.0240 (11)	0.0251 (10)	0.0368 (12)	0.0015 (8)	−0.0046 (9)	0.0034 (9)
C34	0.0419 (14)	0.0254 (11)	0.0521 (15)	0.0033 (10)	−0.0183 (12)	0.0011 (10)

Geometric parameters (Å, º)

Mo1—C2	1.927 (2)	C17—C18	1.537 (3)
Mo1—C3	2.020 (2)	C17—H17A	0.9700
Mo1—C1	2.022 (2)	C17—H17B	0.9700
Mo1—S1	2.4605 (9)	C18—H18A	0.9700
Mo1—S2	2.4718 (9)	C18—H18B	0.9700
Mo1—Br1	2.7831 (9)	C19—C20	1.526 (3)
Mo1—Mo2	2.8635 (13)	C19—H19A	0.9700
Mo2—C4	1.921 (2)	C19—H19B	0.9700
Mo2—C6	2.023 (2)	C20—C21	1.503 (3)
Mo2—C5	2.029 (2)	C20—H20A	0.9700
Mo2—S2	2.4593 (9)	C20—H20B	0.9700
Mo2—S1	2.4699 (9)	C21—C22	1.513 (4)
Mo2—Br1	2.7654 (8)	C21—H21A	0.9700
N1—C19	1.519 (2)	C21—H21B	0.9700
N1—C31	1.524 (2)	C22—H22A	0.9600
N1—C23	1.523 (2)	C22—H22B	0.9600
N1—C27	1.529 (2)	C22—H22C	0.9600
S1—C7	1.844 (2)	C23—C24	1.522 (3)
S2—C13	1.845 (2)	C23—H23A	0.9300
O1—C1	1.149 (3)	C23—H23B	0.969 (16)
O2—C2	1.161 (2)	C24—C25	1.526 (3)
O3—C3	1.142 (3)	C24—H24A	0.9700
O4—C4	1.170 (3)	C24—H24B	0.9700
O5—C5	1.140 (3)	C25—C26	1.522 (3)
O6—C6	1.139 (3)	C25—H25A	0.9700
C7—C8	1.519 (3)	C25—H25B	0.9700
C7—C12	1.528 (3)	C26—H26A	0.9600
C7—H7A	0.9800	C26—H26B	0.9600
C8—C9	1.537 (3)	C26—H26C	0.9600
C8—H8A	0.9700	C27—C28	1.521 (3)
C8—H8B	0.9700	C27—H27A	0.9700
C9—C10	1.532 (4)	C27—H27B	0.9700
C9—H9A	0.9700	C28—C29	1.540 (3)
C9—H9B	0.9700	C28—H28A	0.9700
C10—C11	1.518 (3)	C28—H28B	0.9700
C10—H10A	0.9700	C29—C30	1.517 (3)
C10—H10B	0.9700	C29—H29A	0.9700
C11—C12	1.529 (3)	C29—H29B	0.9700
C11—H11A	0.9700	C30—H30A	0.9600
C11—H11B	0.9700	C30—H30B	0.9600
C12—H12A	0.9700	C30—H30C	0.9600
C12—H12B	0.9700	C31—C32	1.524 (3)
C13—C18	1.523 (3)	C31—H31A	0.9700
C13—C14	1.527 (3)	C31—H31B	0.9700
C13—H13A	0.9800	C32—C33	1.525 (3)
C14—C15	1.534 (3)	C32—H32A	0.9700
C14—H14A	0.9700	C32—H32B	0.9700
C14—H14B	0.9700	C33—C34	1.524 (3)
C15—C16	1.523 (4)	C33—H33A	0.9700
C15—H15A	0.9700	C33—H33B	0.9700
C15—H15B	0.9700	C34—H34A	0.9600
C16—C17	1.517 (3)	C34—H34B	0.9600
C16—H16A	0.9700	C34—H34C	0.9600
C16—H16B	0.9700
C2—Mo1—C3	91.43 (9)	C17—C16—C15	111.0 (2)
C2—Mo1—C1	85.32 (9)	C17—C16—H16A	109.4
C3—Mo1—C1	82.88 (9)	C15—C16—H16A	109.4
C2—Mo1—S1	95.42 (7)	C17—C16—H16B	109.4
C3—Mo1—S1	165.43 (6)	C15—C16—H16B	109.4
C1—Mo1—S1	84.87 (7)	H16A—C16—H16B	108.0
C2—Mo1—S2	93.89 (7)	C16—C17—C18	111.0 (2)
C3—Mo1—S2	84.05 (7)	C16—C17—H17A	109.4
C1—Mo1—S2	166.88 (6)	C18—C17—H17A	109.4
S1—Mo1—S2	108.23 (3)	C16—C17—H17B	109.4
C2—Mo1—Br1	164.11 (6)	C18—C17—H17B	109.4
C3—Mo1—Br1	100.14 (6)	H17A—C17—H17B	108.0
C1—Mo1—Br1	106.76 (7)	C13—C18—C17	110.92 (17)
S1—Mo1—Br1	75.90 (4)	C13—C18—H18A	109.5
S2—Mo1—Br1	76.69 (3)	C17—C18—H18A	109.5
C2—Mo1—Mo2	105.49 (6)	C13—C18—H18B	109.5
C3—Mo1—Mo2	135.28 (6)	C17—C18—H18B	109.5
C1—Mo1—Mo2	138.45 (7)	H18A—C18—H18B	108.0
S1—Mo1—Mo2	54.647 (16)	N1—C19—C20	114.39 (16)
S2—Mo1—Mo2	54.30 (3)	N1—C19—H19A	108.7
Br1—Mo1—Mo2	58.628 (12)	C20—C19—H19A	108.7
C4—Mo2—C6	87.82 (9)	N1—C19—H19B	108.7
C4—Mo2—C5	90.09 (11)	C20—C19—H19B	108.7
C6—Mo2—C5	85.12 (10)	H19A—C19—H19B	107.6
C4—Mo2—S2	95.32 (7)	C21—C20—C19	111.47 (18)
C6—Mo2—S2	167.47 (6)	C21—C20—H20A	109.3
C5—Mo2—S2	82.75 (8)	C19—C20—H20A	109.3
C4—Mo2—S1	95.10 (7)	C21—C20—H20B	109.3
C6—Mo2—S1	83.40 (7)	C19—C20—H20B	109.3
C5—Mo2—S1	167.20 (7)	H20A—C20—H20B	108.0
S2—Mo2—S1	108.33 (3)	C20—C21—C22	112.9 (2)
C4—Mo2—Br1	165.68 (6)	C20—C21—H21A	109.0
C6—Mo2—Br1	102.11 (7)	C22—C21—H21A	109.0
C5—Mo2—Br1	100.92 (9)	C20—C21—H21B	109.0
S2—Mo2—Br1	77.23 (3)	C22—C21—H21B	109.0
S1—Mo2—Br1	76.09 (4)	H21A—C21—H21B	107.8
C4—Mo2—Mo1	106.47 (6)	C21—C22—H22A	109.5
C6—Mo2—Mo1	135.78 (6)	C21—C22—H22B	109.5
C5—Mo2—Mo1	134.91 (8)	H22A—C22—H22B	109.5
S2—Mo2—Mo1	54.703 (15)	C21—C22—H22C	109.5
S1—Mo2—Mo1	54.34 (2)	H22A—C22—H22C	109.5
Br1—Mo2—Mo1	59.23 (2)	H22B—C22—H22C	109.5
C19—N1—C31	109.21 (15)	C24—C23—N1	117.19 (16)
C19—N1—C23	111.44 (15)	C24—C23—H23A	121.4
C31—N1—C23	108.65 (14)	N1—C23—H23A	121.4
C19—N1—C27	108.53 (14)	C24—C23—H23B	105.8 (14)
C31—N1—C27	111.20 (15)	N1—C23—H23B	102.1 (14)
C23—N1—C27	107.82 (14)	H23A—C23—H23B	62.4
Mo2—Br1—Mo1	62.14 (3)	C23—C24—C25	108.69 (17)
C7—S1—Mo1	111.37 (7)	C23—C24—H24A	110.0
C7—S1—Mo2	111.39 (7)	C25—C24—H24A	110.0
Mo1—S1—Mo2	71.01 (3)	C23—C24—H24B	110.0
C13—S2—Mo2	112.11 (7)	C25—C24—H24B	110.0
C13—S2—Mo1	110.27 (7)	H24A—C24—H24B	108.3
Mo2—S2—Mo1	71.00 (3)	C26—C25—C24	113.29 (19)
O1—C1—Mo1	173.8 (2)	C26—C25—H25A	108.9
O2—C2—Mo1	178.88 (18)	C24—C25—H25A	108.9
O3—C3—Mo1	177.75 (19)	C26—C25—H25B	108.9
O4—C4—Mo2	178.06 (19)	C24—C25—H25B	108.9
O5—C5—Mo2	177.9 (3)	H25A—C25—H25B	107.7
O6—C6—Mo2	177.34 (19)	C25—C26—H26A	109.5
C8—C7—C12	110.79 (17)	C25—C26—H26B	109.5
C8—C7—S1	109.11 (14)	H26A—C26—H26B	109.5
C12—C7—S1	109.88 (14)	C25—C26—H26C	109.5
C8—C7—H7A	109.0	H26A—C26—H26C	109.5
C12—C7—H7A	109.0	H26B—C26—H26C	109.5
S1—C7—H7A	109.0	C28—C27—N1	115.26 (16)
C7—C8—C9	110.60 (19)	C28—C27—H27A	108.5
C7—C8—H8A	109.5	N1—C27—H27A	108.5
C9—C8—H8A	109.5	C28—C27—H27B	108.5
C7—C8—H8B	109.5	N1—C27—H27B	108.5
C9—C8—H8B	109.5	H27A—C27—H27B	107.5
H8A—C8—H8B	108.1	C27—C28—C29	109.09 (17)
C10—C9—C8	110.9 (2)	C27—C28—H28A	109.9
C10—C9—H9A	109.5	C29—C28—H28A	109.9
C8—C9—H9A	109.5	C27—C28—H28B	109.9
C10—C9—H9B	109.5	C29—C28—H28B	109.9
C8—C9—H9B	109.5	H28A—C28—H28B	108.3
H9A—C9—H9B	108.0	C30—C29—C28	112.71 (19)
C11—C10—C9	110.6 (2)	C30—C29—H29A	109.0
C11—C10—H10A	109.5	C28—C29—H29A	109.0
C9—C10—H10A	109.5	C30—C29—H29B	109.0
C11—C10—H10B	109.5	C28—C29—H29B	109.0
C9—C10—H10B	109.5	H29A—C29—H29B	107.8
H10A—C10—H10B	108.1	C29—C30—H30A	109.5
C10—C11—C12	111.99 (19)	C29—C30—H30B	109.5
C10—C11—H11A	109.2	H30A—C30—H30B	109.5
C12—C11—H11A	109.2	C29—C30—H30C	109.5
C10—C11—H11B	109.2	H30A—C30—H30C	109.5
C12—C11—H11B	109.2	H30B—C30—H30C	109.5
H11A—C11—H11B	107.9	N1—C31—C32	115.31 (16)
C7—C12—C11	110.31 (18)	N1—C31—H31A	108.4
C7—C12—H12A	109.6	C32—C31—H31A	108.4
C11—C12—H12A	109.6	N1—C31—H31B	108.4
C7—C12—H12B	109.6	C32—C31—H31B	108.4
C11—C12—H12B	109.6	H31A—C31—H31B	107.5
H12A—C12—H12B	108.1	C31—C32—C33	110.20 (17)
C18—C13—C14	110.77 (17)	C31—C32—H32A	109.6
C18—C13—S2	110.30 (13)	C33—C32—H32A	109.6
C14—C13—S2	108.41 (14)	C31—C32—H32B	109.6
C18—C13—H13A	109.1	C33—C32—H32B	109.6
C14—C13—H13A	109.1	H32A—C32—H32B	108.1
S2—C13—H13A	109.1	C34—C33—C32	111.74 (19)
C13—C14—C15	110.65 (18)	C34—C33—H33A	109.3
C13—C14—H14A	109.5	C32—C33—H33A	109.3
C15—C14—H14A	109.5	C34—C33—H33B	109.3
C13—C14—H14B	109.5	C32—C33—H33B	109.3
C15—C14—H14B	109.5	H33A—C33—H33B	107.9
H14A—C14—H14B	108.1	C33—C34—H34A	109.5
C16—C15—C14	111.4 (2)	C33—C34—H34B	109.5
C16—C15—H15A	109.4	H34A—C34—H34B	109.5
C14—C15—H15A	109.4	C33—C34—H34C	109.5
C16—C15—H15B	109.4	H34A—C34—H34C	109.5
C14—C15—H15B	109.4	H34B—C34—H34C	109.5
H15A—C15—H15B	108.0