Crystal structure of a methyl benzoate quadruple-bonded dimolybdenum complex

Bass, L.D.; Lee, J.H.; Lilygren, M.C.; Hartnett, A.C.; Campbell, B.M.; Morphet, D.R.; Dogutan, D.K.; Zheng, S.-L.

doi:10.1107/S2056989023001457

Crystal structure of a methyl benzoate quadruple-bonded dimolybdenum complex

L. D. Bass, J. H. Lee, M. C. Lilygren, A. C. Hartnett, B. M. Campbell, D. R. Morphet, D. K. Dogutan and S.-L. Zheng

The quadruple-bond complex, [Mo₂(p-O₂CC₆H₄CH₃)₄·2(C₄H₈O)]·2C₄H₈O, crystallizes within a triclinic space group P $\overline{1}$ . The slightly electron donating group on the paddlewheel carboxylate together with the axial THF negligibly perturbs the Mo—Mo bond distance.

Keywords: crystal structure; quadruple bond; molybdenum; delta bond.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989023001457/ex2066sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989023001457/ex2066Isup4.hkl Contains datablock I

CCDC reference: 2242699

checkCIF report

Key indicators

Structure: I

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.004 Å
R factor = 0.026
wR factor = 0.067
Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT048_ALERT_1_C MoietyFormula Not Given (or Incomplete) ........     Please Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.597         12 Report

Alert level G
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.002 Degree
PLAT398_ALERT_2_G Deviating  C-O-C   Angle From 120 for O1S      .      108.7 Degree
PLAT398_ALERT_2_G Deviating  C-O-C   Angle From 120 for O2S      .      108.1 Degree
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         16 Note
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          3 Info
PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still        89% Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          2 Note
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          2 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          9 Info

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

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

Computing details top

Cell refinement: SAINT 8.37A (Bruker, 2015); data reduction: SAINT 8.37A (Bruker, 2015); program(s) used to solve structure: SHELXT2014/5 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015b); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Tetrakis(µ-4-methylbenzoato-κ²O:O')[bis(tetrahydrofuran-κO)molybdenum(II)] tetrahydrofuran disolvate top

Crystal data top

[Mo₂(C₈H₇O₂)₄(C₄H₈O)₂]·2C₄H₈O	Z = 1
M_r = 1020.84	F(000) = 528
Triclinic, P1	D_x = 1.537 Mg m⁻³
a = 9.3923 (7) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.6505 (8) Å	Cell parameters from 9495 reflections
c = 12.2955 (9) Å	θ = 2.4–27.2°
α = 78.001 (2)°	µ = 0.63 mm⁻¹
β = 74.374 (2)°	T = 100 K
γ = 69.853 (2)°	Block, orange
V = 1102.96 (14) Å³	0.22 × 0.18 × 0.14 mm

Data collection top

Bruker D8 goniometer with Photon 100 CMOS detector diffractometer	3693 reflections with I > 2σ(I)
Radiation source: IµS microfocus tube	R_int = 0.027
ω and phi scans	θ_max = 25.1°, θ_min = 2.4°
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	h = −11→11
T_min = 0.731, T_max = 0.767	k = −12→12
22892 measured reflections	l = −14→14
3909 independent reflections

Refinement top

Refinement on F²	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.026	H-atom parameters constrained
wR(F²) = 0.067	w = 1/[σ²(F_o²) + (0.0302P)² + 1.5476P] where P = (F_o² + 2F_c²)/3
S = 1.09	(Δ/σ)_max = 0.002
3909 reflections	Δρ_max = 0.90 e Å⁻³
282 parameters	Δρ_min = −0.65 e Å⁻³
0 restraints

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.

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. All non-H atoms were located in difference-Fourier maps, and then refined anisotropically.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Mo1	0.39274 (2)	0.06805 (2)	0.53300 (2)	0.01099 (8)
O1	0.46193 (18)	0.23761 (15)	0.44960 (13)	0.0131 (3)
O2	0.68863 (17)	0.09443 (15)	0.37715 (13)	0.0127 (3)
O3	0.46834 (18)	0.07766 (15)	0.67574 (13)	0.0132 (3)
O4	0.69515 (18)	−0.07015 (15)	0.60914 (13)	0.0129 (3)
C1	0.5992 (3)	0.2138 (2)	0.38833 (19)	0.0134 (5)
C2	0.6581 (3)	0.3276 (2)	0.33066 (19)	0.0130 (5)
C3	0.5784 (3)	0.4587 (2)	0.35819 (19)	0.0149 (5)
H3	0.4818	0.4759	0.4117	0.018*
C4	0.6392 (3)	0.5629 (2)	0.3081 (2)	0.0170 (5)
H4	0.5854	0.6506	0.3294	0.020*
C5	0.7784 (3)	0.5418 (2)	0.2267 (2)	0.0164 (5)
C6	0.8555 (3)	0.4114 (2)	0.1982 (2)	0.0167 (5)
H6	0.9496	0.3951	0.1421	0.020*
C7	0.7978 (3)	0.3058 (2)	0.24985 (19)	0.0152 (5)
H7	0.8535	0.2175	0.2303	0.018*
C8	0.8424 (3)	0.6562 (2)	0.1713 (2)	0.0211 (5)
H8A	0.7822	0.7132	0.1154	0.032*
H8B	0.9513	0.6202	0.1329	0.032*
H8C	0.8357	0.7098	0.2294	0.032*
C9	0.6052 (3)	0.0033 (2)	0.68511 (19)	0.0134 (5)
C10	0.6588 (3)	0.0043 (2)	0.78726 (19)	0.0135 (5)
C11	0.5778 (3)	0.1055 (2)	0.8573 (2)	0.0187 (5)
H11	0.4876	0.1734	0.8393	0.022*
C12	0.6274 (3)	0.1077 (2)	0.9520 (2)	0.0201 (5)
H12	0.5719	0.1784	0.9976	0.024*
C13	0.7570 (3)	0.0086 (2)	0.9827 (2)	0.0170 (5)
C14	0.8374 (3)	−0.0929 (2)	0.9130 (2)	0.0160 (5)
H14	0.9261	−0.1620	0.9323	0.019*
C15	0.7901 (3)	−0.0945 (2)	0.81614 (19)	0.0154 (5)
H15	0.8475	−0.1635	0.7690	0.018*
C16	0.8066 (3)	0.0121 (3)	1.0881 (2)	0.0225 (5)
H16A	0.7314	−0.0101	1.1555	0.034*
H16B	0.8114	0.1025	1.0882	0.034*
H16C	0.9093	−0.0538	1.0892	0.034*
O1S	0.10283 (19)	0.19386 (16)	0.61146 (14)	0.0175 (4)
C1S	−0.0151 (3)	0.1276 (3)	0.6333 (2)	0.0256 (6)
H1SA	−0.0575	0.1121	0.7161	0.031*
H1SB	0.0293	0.0395	0.6034	0.031*
C2S	−0.1417 (3)	0.2203 (3)	0.5732 (2)	0.0280 (6)
H2SA	−0.1805	0.1685	0.5360	0.034*
H2SB	−0.2297	0.2731	0.6273	0.034*
C3S	−0.0621 (3)	0.3109 (3)	0.4864 (3)	0.0319 (7)
H3SA	−0.0080	0.2693	0.4155	0.038*
H3SB	−0.1370	0.3997	0.4679	0.038*
C4S	0.0514 (3)	0.3239 (2)	0.5461 (2)	0.0207 (5)
H4SA	0.1401	0.3459	0.4902	0.025*
H4SB	0.0005	0.3954	0.5966	0.025*
O2S	0.2645 (3)	0.5866 (2)	0.05605 (18)	0.0418 (5)
C5S	0.2502 (4)	0.5990 (3)	0.1730 (3)	0.0358 (7)
H5SA	0.1489	0.6638	0.2027	0.043*
H5SB	0.3343	0.6304	0.1809	0.043*
C6S	0.2628 (3)	0.4590 (3)	0.2366 (2)	0.0319 (6)
H6SA	0.3031	0.4452	0.3061	0.038*
H6SB	0.1613	0.4413	0.2575	0.038*
C7S	0.3761 (4)	0.3726 (3)	0.1498 (3)	0.0346 (7)
H7SA	0.3680	0.2800	0.1655	0.042*
H7SB	0.4842	0.3684	0.1463	0.042*
C8S	0.3238 (4)	0.4464 (3)	0.0429 (3)	0.0358 (7)
H8SA	0.4121	0.4303	−0.0236	0.043*
H8SB	0.2420	0.4152	0.0310	0.043*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mo1	0.01006 (11)	0.01080 (11)	0.01143 (11)	−0.00298 (7)	−0.00185 (7)	−0.00096 (7)
O1	0.0120 (8)	0.0122 (8)	0.0138 (8)	−0.0031 (6)	−0.0019 (6)	−0.0013 (6)
O2	0.0110 (8)	0.0115 (8)	0.0140 (8)	−0.0029 (6)	−0.0010 (6)	−0.0016 (6)
O3	0.0117 (8)	0.0131 (8)	0.0141 (8)	−0.0027 (6)	−0.0024 (6)	−0.0022 (6)
O4	0.0117 (8)	0.0137 (8)	0.0127 (8)	−0.0035 (6)	−0.0016 (6)	−0.0025 (6)
C1	0.0132 (12)	0.0167 (12)	0.0114 (11)	−0.0046 (9)	−0.0043 (9)	−0.0018 (9)
C2	0.0130 (11)	0.0145 (11)	0.0120 (11)	−0.0043 (9)	−0.0045 (9)	0.0001 (9)
C3	0.0124 (11)	0.0167 (12)	0.0142 (11)	−0.0036 (9)	−0.0022 (9)	−0.0012 (9)
C4	0.0190 (12)	0.0113 (11)	0.0201 (12)	−0.0019 (9)	−0.0071 (10)	−0.0013 (9)
C5	0.0169 (12)	0.0169 (12)	0.0164 (12)	−0.0061 (10)	−0.0075 (10)	0.0027 (9)
C6	0.0147 (12)	0.0184 (12)	0.0162 (12)	−0.0061 (10)	−0.0019 (9)	−0.0011 (9)
C7	0.0155 (12)	0.0136 (11)	0.0158 (12)	−0.0029 (9)	−0.0034 (9)	−0.0028 (9)
C8	0.0208 (13)	0.0165 (12)	0.0249 (13)	−0.0073 (10)	−0.0036 (10)	0.0010 (10)
C9	0.0138 (12)	0.0102 (11)	0.0155 (12)	−0.0053 (9)	−0.0022 (9)	0.0015 (9)
C10	0.0131 (11)	0.0142 (11)	0.0136 (11)	−0.0072 (9)	−0.0018 (9)	0.0009 (9)
C11	0.0187 (12)	0.0156 (12)	0.0200 (13)	−0.0032 (10)	−0.0041 (10)	−0.0022 (10)
C12	0.0233 (13)	0.0172 (12)	0.0190 (12)	−0.0050 (10)	−0.0012 (10)	−0.0073 (10)
C13	0.0187 (12)	0.0210 (12)	0.0146 (12)	−0.0130 (10)	−0.0012 (9)	−0.0003 (9)
C14	0.0124 (11)	0.0194 (12)	0.0159 (12)	−0.0068 (10)	−0.0028 (9)	0.0014 (9)
C15	0.0143 (12)	0.0160 (12)	0.0150 (12)	−0.0056 (9)	0.0001 (9)	−0.0030 (9)
C16	0.0254 (14)	0.0297 (14)	0.0159 (12)	−0.0129 (11)	−0.0040 (10)	−0.0031 (10)
O1S	0.0154 (8)	0.0144 (8)	0.0207 (9)	−0.0039 (7)	−0.0050 (7)	0.0020 (7)
C1S	0.0168 (13)	0.0222 (13)	0.0380 (16)	−0.0108 (11)	−0.0065 (11)	0.0047 (11)
C2S	0.0230 (14)	0.0279 (15)	0.0367 (16)	−0.0105 (12)	−0.0138 (12)	0.0023 (12)
C3S	0.0328 (16)	0.0319 (16)	0.0329 (16)	−0.0119 (13)	−0.0164 (13)	0.0076 (12)
C4S	0.0186 (13)	0.0149 (12)	0.0242 (13)	−0.0051 (10)	−0.0027 (10)	0.0041 (10)
O2S	0.0511 (14)	0.0390 (12)	0.0312 (11)	−0.0086 (11)	−0.0081 (10)	−0.0058 (9)
C5S	0.0371 (17)	0.0394 (17)	0.0315 (16)	−0.0117 (14)	−0.0052 (13)	−0.0086 (13)
C6S	0.0288 (15)	0.0413 (17)	0.0281 (15)	−0.0157 (13)	−0.0076 (12)	0.0005 (13)
C7S	0.0352 (17)	0.0314 (16)	0.0390 (17)	−0.0140 (13)	−0.0055 (13)	−0.0046 (13)
C8S	0.0331 (16)	0.0350 (17)	0.0391 (17)	−0.0134 (13)	−0.0022 (13)	−0.0065 (13)

Geometric parameters (Å, º) top

Mo1—O3	2.0955 (15)	C13—C14	1.396 (3)
Mo1—O1	2.1011 (15)	C13—C16	1.501 (3)
Mo1—Mo1ⁱ	2.1012 (4)	C14—C15	1.384 (3)
Mo1—O2ⁱ	2.1119 (15)	C14—H14	0.9500
Mo1—O4ⁱ	2.1177 (15)	C15—H15	0.9500
Mo1—O1S	2.5980 (16)	C16—H16A	0.9800
O1—C1	1.275 (3)	C16—H16B	0.9800
O2—C1	1.271 (3)	C16—H16C	0.9800
O2—Mo1ⁱ	2.1119 (15)	O1S—C4S	1.443 (3)
O3—C9	1.278 (3)	O1S—C1S	1.449 (3)
O4—C9	1.274 (3)	C1S—C2S	1.515 (4)
O4—Mo1ⁱ	2.1177 (15)	C1S—H1SA	0.9900
C1—C2	1.473 (3)	C1S—H1SB	0.9900
C2—C7	1.396 (3)	C2S—C3S	1.506 (4)
C2—C3	1.402 (3)	C2S—H2SA	0.9900
C3—C4	1.378 (3)	C2S—H2SB	0.9900
C3—H3	0.9500	C3S—C4S	1.503 (4)
C4—C5	1.395 (3)	C3S—H3SA	0.9900
C4—H4	0.9500	C3S—H3SB	0.9900
C5—C6	1.397 (3)	C4S—H4SA	0.9900
C5—C8	1.499 (3)	C4S—H4SB	0.9900
C6—C7	1.378 (3)	O2S—C8S	1.430 (4)
C6—H6	0.9500	O2S—C5S	1.438 (4)
C7—H7	0.9500	C5S—C6S	1.514 (4)
C8—H8A	0.9800	C5S—H5SA	0.9900
C8—H8B	0.9800	C5S—H5SB	0.9900
C8—H8C	0.9800	C6S—C7S	1.497 (4)
C9—C10	1.477 (3)	C6S—H6SA	0.9900
C10—C15	1.393 (3)	C6S—H6SB	0.9900
C10—C11	1.397 (3)	C7S—C8S	1.497 (4)
C11—C12	1.373 (4)	C7S—H7SA	0.9900
C11—H11	0.9500	C7S—H7SB	0.9900
C12—C13	1.392 (4)	C8S—H8SA	0.9900
C12—H12	0.9500	C8S—H8SB	0.9900

O3—Mo1—O1	89.23 (6)	C13—C14—H14	119.5
O3—Mo1—Mo1ⁱ	92.27 (4)	C14—C15—C10	120.5 (2)
O1—Mo1—Mo1ⁱ	93.14 (4)	C14—C15—H15	119.8
O3—Mo1—O2ⁱ	89.85 (6)	C10—C15—H15	119.8
O1—Mo1—O2ⁱ	176.49 (6)	C13—C16—H16A	109.5
Mo1ⁱ—Mo1—O2ⁱ	90.28 (4)	C13—C16—H16B	109.5
O3—Mo1—O4ⁱ	176.30 (6)	H16A—C16—H16B	109.5
O1—Mo1—O4ⁱ	89.37 (6)	C13—C16—H16C	109.5
Mo1ⁱ—Mo1—O4ⁱ	91.23 (4)	H16A—C16—H16C	109.5
O2ⁱ—Mo1—O4ⁱ	91.34 (6)	H16B—C16—H16C	109.5
O3—Mo1—O1S	94.89 (6)	C4S—O1S—C1S	108.66 (18)
O1—Mo1—O1S	97.74 (6)	C4S—O1S—Mo1	111.78 (13)
Mo1ⁱ—Mo1—O1S	167.04 (4)	C1S—O1S—Mo1	120.84 (14)
O2ⁱ—Mo1—O1S	78.97 (5)	O1S—C1S—C2S	106.7 (2)
O4ⁱ—Mo1—O1S	81.90 (6)	O1S—C1S—H1SA	110.4
C1—O1—Mo1	116.16 (14)	C2S—C1S—H1SA	110.4
C1—O2—Mo1ⁱ	118.39 (14)	O1S—C1S—H1SB	110.4
C9—O3—Mo1	117.32 (14)	C2S—C1S—H1SB	110.4
C9—O4—Mo1ⁱ	117.29 (14)	H1SA—C1S—H1SB	108.6
O2—C1—O1	122.0 (2)	C3S—C2S—C1S	103.6 (2)
O2—C1—C2	118.7 (2)	C3S—C2S—H2SA	111.0
O1—C1—C2	119.3 (2)	C1S—C2S—H2SA	111.0
C7—C2—C3	118.6 (2)	C3S—C2S—H2SB	111.0
C7—C2—C1	120.3 (2)	C1S—C2S—H2SB	111.0
C3—C2—C1	121.0 (2)	H2SA—C2S—H2SB	109.0
C4—C3—C2	120.4 (2)	C4S—C3S—C2S	102.6 (2)
C4—C3—H3	119.8	C4S—C3S—H3SA	111.2
C2—C3—H3	119.8	C2S—C3S—H3SA	111.2
C3—C4—C5	121.3 (2)	C4S—C3S—H3SB	111.2
C3—C4—H4	119.4	C2S—C3S—H3SB	111.2
C5—C4—H4	119.4	H3SA—C3S—H3SB	109.2
C4—C5—C6	117.9 (2)	O1S—C4S—C3S	105.1 (2)
C4—C5—C8	120.9 (2)	O1S—C4S—H4SA	110.7
C6—C5—C8	121.2 (2)	C3S—C4S—H4SA	110.7
C7—C6—C5	121.3 (2)	O1S—C4S—H4SB	110.7
C7—C6—H6	119.3	C3S—C4S—H4SB	110.7
C5—C6—H6	119.3	H4SA—C4S—H4SB	108.8
C6—C7—C2	120.4 (2)	C8S—O2S—C5S	108.1 (2)
C6—C7—H7	119.8	O2S—C5S—C6S	105.4 (2)
C2—C7—H7	119.8	O2S—C5S—H5SA	110.7
C5—C8—H8A	109.5	C6S—C5S—H5SA	110.7
C5—C8—H8B	109.5	O2S—C5S—H5SB	110.7
H8A—C8—H8B	109.5	C6S—C5S—H5SB	110.7
C5—C8—H8C	109.5	H5SA—C5S—H5SB	108.8
H8A—C8—H8C	109.5	C7S—C6S—C5S	101.5 (2)
H8B—C8—H8C	109.5	C7S—C6S—H6SA	111.5
O4—C9—O3	121.8 (2)	C5S—C6S—H6SA	111.5
O4—C9—C10	119.8 (2)	C7S—C6S—H6SB	111.5
O3—C9—C10	118.3 (2)	C5S—C6S—H6SB	111.5
C15—C10—C11	118.5 (2)	H6SA—C6S—H6SB	109.3
C15—C10—C9	121.3 (2)	C6S—C7S—C8S	101.3 (2)
C11—C10—C9	120.1 (2)	C6S—C7S—H7SA	111.5
C12—C11—C10	120.5 (2)	C8S—C7S—H7SA	111.5
C12—C11—H11	119.7	C6S—C7S—H7SB	111.5
C10—C11—H11	119.7	C8S—C7S—H7SB	111.5
C11—C12—C13	121.5 (2)	H7SA—C7S—H7SB	109.3
C11—C12—H12	119.2	O2S—C8S—C7S	107.0 (2)
C13—C12—H12	119.2	O2S—C8S—H8SA	110.3
C12—C13—C14	117.9 (2)	C7S—C8S—H8SA	110.3
C12—C13—C16	120.3 (2)	O2S—C8S—H8SB	110.3
C14—C13—C16	121.8 (2)	C7S—C8S—H8SB	110.3
C15—C14—C13	121.0 (2)	H8SA—C8S—H8SB	108.6
C15—C14—H14	119.5

Mo1ⁱ—O2—C1—O1	−1.7 (3)	O4—C9—C10—C11	165.2 (2)
Mo1ⁱ—O2—C1—C2	176.87 (14)	O3—C9—C10—C11	−14.6 (3)
Mo1—O1—C1—O2	0.8 (3)	C15—C10—C11—C12	0.4 (4)
Mo1—O1—C1—C2	−177.72 (15)	C9—C10—C11—C12	−179.6 (2)
O2—C1—C2—C7	11.2 (3)	C10—C11—C12—C13	−1.3 (4)
O1—C1—C2—C7	−170.2 (2)	C11—C12—C13—C14	0.9 (4)
O2—C1—C2—C3	−166.7 (2)	C11—C12—C13—C16	−178.8 (2)
O1—C1—C2—C3	11.9 (3)	C12—C13—C14—C15	0.3 (3)
C7—C2—C3—C4	−1.5 (3)	C16—C13—C14—C15	−180.0 (2)
C1—C2—C3—C4	176.4 (2)	C13—C14—C15—C10	−1.2 (3)
C2—C3—C4—C5	1.9 (4)	C11—C10—C15—C14	0.8 (3)
C3—C4—C5—C6	−0.7 (3)	C9—C10—C15—C14	−179.2 (2)
C3—C4—C5—C8	179.0 (2)	C4S—O1S—C1S—C2S	2.6 (3)
C4—C5—C6—C7	−1.0 (3)	Mo1—O1S—C1S—C2S	−128.57 (18)
C8—C5—C6—C7	179.3 (2)	O1S—C1S—C2S—C3S	19.8 (3)
C5—C6—C7—C2	1.5 (4)	C1S—C2S—C3S—C4S	−33.5 (3)
C3—C2—C7—C6	−0.2 (3)	C1S—O1S—C4S—C3S	−24.1 (3)
C1—C2—C7—C6	−178.1 (2)	Mo1—O1S—C4S—C3S	111.77 (19)
Mo1ⁱ—O4—C9—O3	−1.3 (3)	C2S—C3S—C4S—O1S	35.7 (3)
Mo1ⁱ—O4—C9—C10	178.91 (15)	C8S—O2S—C5S—C6S	−14.8 (3)
Mo1—O3—C9—O4	2.6 (3)	O2S—C5S—C6S—C7S	34.5 (3)
Mo1—O3—C9—C10	−177.62 (14)	C5S—C6S—C7S—C8S	−39.8 (3)
O4—C9—C10—C15	−14.9 (3)	C5S—O2S—C8S—C7S	−11.0 (3)
O3—C9—C10—C15	165.3 (2)	C6S—C7S—C8S—O2S	32.4 (3)

Symmetry code: (i) −x+1, −y, −z+1.

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