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metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 68| Part 9| September 2012| Pages m1226-m1227
doi:10.1107/S1600536812036677

Hexa­kis­{[1-(di­methyl­amino)­propyl­­idene]oxidanium} bis­­(dodeca­molybdo­phosphate) N,N-di­methyl­propionamide penta­solvate

Akbar Raissi Shabari,a Mehrdad Pourayoubib* and Shadi Derakhshan Rada

aFaculty of Chemistry, North Tehran Branch, Islamic Azad University, Tehran, Iran, and bDepartment of Chemistry, Ferdowsi University of Mashhad, Mashhad, Iran
*Correspondence e-mail: pourayoubi@um.ac.ir

(Received 29 July 2012; accepted 23 August 2012; online 31 August 2012)

In the asymmetric unit of the title salt, (C5H12NO)6[PMo12O40]2·5C5H11NO, there are two independent α-Keggin-type [PMo12O40]3− polyoxidoanions, which show characteristic features with respect to bond lengths and angles. One of the [CH3CH2C(=OH)N(CH3)2]+ cations is hydrogen bonded to the neighboring polyoxidoanion through a C=O—H⋯Obridge hydrogen bond. The organic mol­ecules and the remaining organic cations form [(C5H11NO)2H]+ mol­ecule–cation pairs, two of which lie about inversion centers, through O—H⋯O hydrogen bonds.

Related literature

For the structure of [CH3CH2C(=OH)NHCH3]3[PMo12O40]·3CH3CH2C(O)NHCH3, and for spectroscopic studies, see: Pourayoubi & Mahjoub (2010[Pourayoubi, M. & Mahjoub, A. R. (2010). J. Iran. Chem. Soc. 7, 864-874.]). For an α-Keggin structure, see: Keggin (1933[Keggin, J. F. (1933). Nature (London), 131, 908-909.]). For related polyoxidometalate salts containing hydrogen-bonded mol­ecule–cation pairs, see: Pourayoubi & Mahjoub (2010[Pourayoubi, M. & Mahjoub, A. R. (2010). J. Iran. Chem. Soc. 7, 864-874.]); Williamson et al. (1987[Williamson, M. M., Bouchard, D. A. & Hill, C. L. (1987). Inorg. Chem. 26, 1436-1441.]); Hill et al. (1988[Hill, C. L., Bouchard, D. A., Kadkhodayan, M., Williamson, M. M., Schmidt, J. A. & Hilinski, E. F. (1988). J. Am. Chem. Soc. 110, 5471-5479.]). For the salt [(QB)2H]ClO4 (QB: quinoline betaine) containing a mol­ecule–cation pair and for the presence of H atom on an inversion center in the mol­ecule–cation pair, see: Szafran et al. (2002[Szafran, M., Katrusiak, A., Dega-Szafran, Z., Dymarska, S. & Grundwald-Wyspiańska, M. (2002). J. Mol. Struct. 609, 19-28.]). For very strong hydrogen bonds and this feature as three-centre-four-electron covalent bonds, see: Gilli & Gilli (2000[Gilli, G. & Gilli, P. (2000). J. Mol. Struct. 552, 1-15.]). For classification of hydrogen bonds and for positive-charge-assisted hydrogen bonds (+CAHB) and for resonance-assisted hydrogen bonds (RAHB), see: Gilli et al. (1989[Gilli, G., Bellucci, F., Ferretti, V. & Bertolasi, V. (1989). J. Am. Chem. Soc. 111, 1023-1028.]).

[Scheme 1]

Experimental

Crystal data

  • (C5H12NO)6[PMo12O40]2·5C5H11NO

  • Mr = 4763.18

  • Triclinic, [P \overline 1]

  • a = 11.3691 (5) Å

  • b = 23.7595 (10) Å

  • c = 25.5382 (11) Å

  • α = 110.322 (1)°

  • β = 96.172 (1)°

  • γ = 97.079 (1)°

  • V = 6335.5 (5) Å3

  • Z = 2

  • Mo Kα radiation

  • μ = 2.42 mm−1

  • T = 100 K

  • 0.14 × 0.13 × 0.11 mm
Data collection

  • Bruker SMART APEXII CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2008[Bruker (2008). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.362, Tmax = 0.433

  • 92777 measured reflections

  • 29585 independent reflections

  • 15934 reflections with I > 2σ(I)

  • Rint = 0.127
Refinement

  • R[F2 > 2σ(F2)] = 0.055

  • wR(F2) = 0.091

  • S = 0.94

  • 29585 reflections

  • 1678 parameters

  • 177 restraints

  • H-atom parameters constrained

  • Δρmax = 2.17 e Å−3

  • Δρmin = −1.61 e Å−3

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A D⋯A D—H⋯A
O1S—H1S⋯O8S 1.22 1.22 2.440 (10) 179
O11S—H2S⋯O2S 1.21 1.22 2.426 (11) 179
O3S—H3S⋯O7S 1.21 1.22 2.429 (9) 180
O4S—H4S⋯O5S 1.22 1.23 2.450 (10) 180
O6S—H6S⋯O8i 0.84 1.78 2.606 (8) 170
O9S—H9S⋯O9Sii 1.22 1.22 2.447 (10) 180
O10S—H10S⋯O10Siii 1.22 1.22 2.430 (13) 180
Symmetry codes: (i) x, y, z+1; (ii) -x+1, -y+1, -z; (iii) -x, -y+1, -z+2.

Data collection: APEX2 (Bruker, 2009[Bruker (2009). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2009[Bruker (2009). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: XS (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: XLMP (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: Mercury (Macrae et al., 2008[Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.]); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009[Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.]).

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536812036677/lh5510sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536812036677/lh5510Isup2.hkl

checkCIF report


Comment top

In previous work, N-methyl-propionamide was used to synthesis a polyoxometalate-based salt, [CH3CH2C(=OH)NHCH3]3[PMo12O40].3CH3CH2C(O)NHCH3, which was studied by X-ray crystallography and spectroscopy (Pourayoubi & Mahjoub, 2010). In the present work, we used N,N-dimethyl-propionamide to obtain the title salt.

The title salt, [DMPAH]6[PMo12O40]2.5DMPA (DMPA = CH3CH2C(O)N(CH3)2), (as shown in Fig. 1) contains two symmetrically independent [PMo12O40]3- polyoxoanions. The anions (polyoxoanion P1 as Fig. 2 and polyoxoanion P2 as Fig. 3) show a classical α-Keggin structure (Keggin, 1933), which consists of a central PO4 surrounded by four vertex-sharing Mo3O13 clusters. Each Mo3O13 is composed of three MoO6 octahedra linked in a triangular arrangement by sharing edges. There are 4 different types of O atoms in each [PMo12O40]3- anion including 12 terminals, 4 oxygen atoms bonded to P and Mo (Ointernal), 12 MoO6 octahedra corner-shared and 12 MoO6 octahedra edge-shared oxygen atoms. The P—O bond lengths range from 1.507 (6) to 1.546 (6) Å, and the O—P—O angles are in the range of 108.4 (3) – 110.6 (3)°. The shortest Mo—O bonds are related to the Mo—Oterminal bonds with the bond lengths in the range 1.656 (6) [Mo14—O46] to 1.684 (5) Å [Mo2—O6].

One of the [DMPAH]+ cation in the crystal (N6/O6S cation) is hydrogen-bonded to the bridging O8 atom of the neighboring P1 polyoxoanion, through a C═O—H···O hydrogen bond (Table 1). All organic molecules in the crystal and the other organic cations form [(DMPA)2H]+ molecule···cation pair through O—H···O hydrogen bonding. These molecule···cation pairs are similar to those observed for some polyoxometalate salts containing an organic cation and its conjugated base, hydrogen-bonded to each other. Some examples are [NMPAH]3[PMo12O40].3NMPA (NMPA: N-methyl-propionamide, Pourayoubi & Mahjoub, 2010), H3PMo12O40.6DMA.CH3CN.0.5H2O (DMA: N,N-dimethylacetamide, Williamson et al., 1987) and [(TMU)2H]3[PW12O40] (TMU: 1,1,3,3-tetramethylurea, Hill et al., 1988), where [(NMPA)2H]+, [(DMA)2H]+ and [(TMU)2H]+ molecule···cation pairs exist, respectively.

Similar molecule···cation pairs were also observed in the other salts like for example in [(QB)2H]ClO4 (QB: quinoline betaine, Szafran et al., 2002) where the molecule···cation pair [(QB)2H]+ exist in the crystal and the H atom is located at the inversion center of molecule···cation pair.

In the title salt, four different molecule···cation pairs (O3S/O7S, O4S/O5S, O1S/O8S, O2S/O11S) and two-half molecule···cation pairs (O9S/O9Sii, O10S/O10Siii) exist in the asymmetric unit (Fig. 4) (symmetry codes: (ii) –x+1, –y+1, –z; (iii) –x, –y+1, –z+2).

In previously noted reported compounds with molecule···cation pairs, such as in the title compound, very strong homoconjugated O—H···O hydrogen bonds exist (homoconjugated: the same H-donor and H-acceptor atoms). In the O—H···O hydrogen bonds of the title salt, the O···O distances are 2.440 (10), 2.426 (11), 2.429 (9), 2.450 (10), 2.447 (10) and 2.430 (13) Å. The short O···O distances in these hydrogen bonds as well as the symmetry of the molecule···cation pairs O9S/O9Sii and O10S/O10Siii in the title salt support the idea that the very strong hydrogen bonds involves essentially a feature of three-centre-four-electron covalent bonds (Gilli & Gilli, 2000).

The presence of a positive-charge centered on the atoms involving in hydrogen bonding in each of the molecule···cation pairs, [C5H11NOHONH11C5]+, leads to the observed very strong hydrogen bond. Considering the classification proposed by Gilli and co-workers (1989), the hydrogen bond in this example is of the type positive-charge-assisted hydrogen bond (+CAHB) and also of the type resonance assisted hydrogen bond (RAHB). This means that two mechanisms help to strength of hydrogen bond in the structure of title salt and related structures. The overview of crystal packing in the title salt is given in Fig. 5.

Related literature top

For the structure of [CH3CH2C(OH)NHCH3]3[PMo12O40].3CH3CH2C(O)NHCH3, and for spectroscopic studies, see: Pourayoubi & Mahjoub (2010). For an α-Keggin structure, see: Keggin (1933). For related polyoxidometalate salts containing hydrogen-bonded molecule–cation pairs, see: Pourayoubi & Mahjoub (2010); Williamson et al. (1987); Hill et al. (1988). For the salt [(QB)2H]ClO4 (QB: quinoline betaine) containing a molecule–cation pair and for the presence of H atom on an inversion center in the molecule–cation pair, see: Szafran et al. (2002). For very strong hydrogen bonds and the feature as three-centre-four- electron covalent bonds, see: Gilli & Gilli (2000). For classification of hydrogen bonds and for positive-charge-assisted hydrogen bonds (+CAHB) and for resonance-assisted hydrogen bonds (RAHB), see: Gilli et al. (1989).

Experimental top

Synthesis of the title salt: A solution of N,N-dimethyl-propionamide (4.94 mmol) in H2O (10 ml)/HCl (5 ml, 1 M) was added to a solution of H3PMo12O40 (0.82 mmol) in H2O (10 ml) and stirred. The solid formed was solved by adding CH3CN (10 ml) and stirred (3 h). After filtering, the solution was hold in a beaker at room temperature. It takes few days to obtain the yellow crystals from this solution.

IR (cm-1): 756, 868, 952, 1059, 1179, 1232, 1261, 1381, 1408, 1443, 1578, 1677, 1929, 2945, 3475. 31P-NMR ((D6)DMSO): -3.56. 1H-NMR ((D6)DMSO): 0.95 (t), 2.26 (q), 2.79 (s), 2.94 (s). 13C-NMR ((D6)DMSO): 10.13 (s), 26.43 (s), 35.67 (s), 37.43 (s), 173.55 (s). UV-Vis (H2O/CH3CN, λmax): 222 nm, 256 nm.

Refinement top

The H-atom positions were calculated, and the H atoms were refined in riding model, except for central H atoms in (C5H11NO)2H cations. Those were found in difference Fourier synthesis but then placed in the center of the O···O line and not refined. SIMU instructions were applied to organic components 2, 11, 8 and 6 to stabilize the refinement.

Computing details top

Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: XS (Sheldrick, 2008); program(s) used to refine structure: XLMP (Sheldrick, 2008); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

Figures top
[Figure 1] Fig. 1. The molecular structure of the title salts showing the organic cations, molecule–cation pairs and inorganic anions. Atoms are represented by 50% probability ellipsoids.
[Figure 2] Fig. 2. One of the independent Keggin anions of the title salt. Atoms are represented by 50% displacement ellipsoids.
[Figure 3] Fig. 3. The other independent Keggin anion of the title salt. Atoms are represented by 50% displacement ellipsoids.
[Figure 4] Fig. 4. The organic components in the title salt. Atoms are represented by 50% displacement ellipsoids. C—H hydrogen atoms are omitted for clarity. Only symmetry-independent atoms and those linked to them are labeled. Indices ii and iii designate atoms generated by symmetry operations 1 - x, 1 - y, -z and -x, 1 - y, 2 - z, respectively. The hydrogen bonds are listed in Table 1.
[Figure 5] Fig. 5. The crystal packing in title salt.
Hexakis{[1-(dimethylamino)propylidene]oxidanium} bis(dodecamolybdophosphate) N,N-dimethylpropionamide pentasolvate top
Crystal data top
(C5H12NO)6[PMo12O40]2·5C5H11NOZ = 2
Mr = 4763.18F(000) = 4600
Triclinic, P1Dx = 2.497 Mg m−3
a = 11.3691 (5) ÅMo Kα radiation, λ = 0.71073 Å
b = 23.7595 (10) ÅCell parameters from 5907 reflections
c = 25.5382 (11) Åθ = 2.2–25.4°
α = 110.322 (1)°µ = 2.42 mm−1
β = 96.172 (1)°T = 100 K
γ = 97.079 (1)°Block, colourless
V = 6335.5 (5) Å30.14 × 0.13 × 0.11 mm
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer		29585 independent reflections
Radiation source: sealed tube15934 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.127
Detector resolution: 8 pixels mm-1θmax = 27.7°, θmin = 1.0°
ϕ and ω scansh = −14→14
Absorption correction: multi-scan
(SADABS; Bruker, 2008)		k = −31→31
Tmin = 0.362, Tmax = 0.433l = −33→33
92777 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.055Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.091H-atom parameters constrained
S = 0.94 w = 1/[σ2(Fo2) + (0.0179P)2]
where P = (Fo2 + 2Fc2)/3
29585 reflections(Δ/σ)max = 0.001
1678 parametersΔρmax = 2.17 e Å−3
177 restraintsΔρmin = −1.61 e Å−3
Crystal data top
(C5H12NO)6[PMo12O40]2·5C5H11NOγ = 97.079 (1)°
Mr = 4763.18V = 6335.5 (5) Å3
Triclinic, P1Z = 2
a = 11.3691 (5) ÅMo Kα radiation
b = 23.7595 (10) ŵ = 2.42 mm−1
c = 25.5382 (11) ÅT = 100 K
α = 110.322 (1)°0.14 × 0.13 × 0.11 mm
β = 96.172 (1)°
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer		29585 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2008)		15934 reflections with I > 2σ(I)
Tmin = 0.362, Tmax = 0.433Rint = 0.127
92777 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.055177 restraints
wR(F2) = 0.091H-atom parameters constrained
S = 0.94Δρmax = 2.17 e Å−3
29585 reflectionsΔρmin = −1.61 e Å−3
1678 parameters
Special details top

Experimental. Absorption correction: SADABS-2008/1 (Bruker,2008) was used for absorption correction. R(int) was 0.0734 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.8358. The λ/2 correction factor is 0.0015.

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 (Å2) top
xyzUiso*/Ueq
Mo10.72133 (7)0.23008 (3)0.09526 (3)0.01466 (17)
Mo20.69051 (7)0.14511 (3)0.17754 (3)0.01517 (17)
Mo30.44040 (7)0.17853 (3)0.11661 (3)0.01620 (17)
Mo40.94075 (7)0.33452 (3)0.21935 (3)0.01814 (18)
Mo50.87016 (7)0.26272 (3)0.30924 (3)0.02027 (19)
Mo60.55090 (8)0.20280 (4)0.30706 (3)0.0227 (2)
Mo70.33363 (7)0.26137 (4)0.24982 (4)0.0227 (2)
Mo80.40785 (7)0.34093 (4)0.15184 (3)0.02085 (19)
Mo90.70113 (7)0.39526 (3)0.15455 (3)0.01827 (18)
Mo100.84075 (7)0.41122 (3)0.34161 (3)0.01637 (17)
Mo110.53720 (7)0.35451 (4)0.36374 (3)0.02035 (19)
Mo120.57153 (7)0.44749 (3)0.27315 (3)0.01681 (18)
P10.6333 (2)0.29689 (10)0.22934 (10)0.0127 (5)
O10.6240 (4)0.2384 (2)0.1769 (2)0.0107 (12)
O20.7627 (5)0.3170 (2)0.2615 (2)0.0127 (13)
O30.5500 (5)0.2841 (2)0.2694 (2)0.0142 (13)
O40.5949 (5)0.3474 (2)0.2105 (2)0.0116 (12)
O50.7850 (5)0.2114 (2)0.0369 (2)0.0185 (14)
O60.7196 (5)0.0749 (2)0.1688 (2)0.0204 (14)
O70.3278 (5)0.1343 (3)0.0653 (2)0.0229 (15)
O80.5619 (5)0.1888 (2)0.0663 (2)0.0149 (13)
O90.7473 (5)0.1595 (2)0.1177 (2)0.0127 (13)
O100.5268 (5)0.1233 (2)0.1299 (2)0.0151 (13)
O110.6914 (5)0.3064 (2)0.1057 (2)0.0148 (13)
O120.8630 (5)0.2704 (2)0.1548 (2)0.0178 (14)
O130.8112 (5)0.1943 (2)0.2334 (2)0.0167 (14)
O140.5887 (5)0.1577 (2)0.2391 (2)0.0198 (14)
O150.3692 (5)0.1983 (2)0.1793 (2)0.0194 (14)
O160.4197 (5)0.2606 (2)0.1168 (2)0.0175 (14)
O171.0723 (5)0.3537 (3)0.2017 (2)0.0239 (15)
O180.9649 (6)0.2305 (3)0.3400 (2)0.0288 (16)
O190.5444 (6)0.1545 (3)0.3414 (3)0.0360 (18)
O200.1867 (5)0.2377 (3)0.2435 (3)0.0348 (18)
O210.2821 (5)0.3478 (3)0.1160 (3)0.0318 (17)
O220.7521 (6)0.4294 (3)0.1123 (2)0.0244 (15)
O230.8386 (5)0.3849 (2)0.1920 (2)0.0150 (13)
O240.9773 (5)0.2893 (2)0.2617 (2)0.0185 (14)
O250.7262 (5)0.2385 (2)0.3268 (2)0.0215 (15)
O260.3944 (5)0.2024 (3)0.2834 (2)0.0245 (16)
O270.3424 (5)0.3117 (3)0.2103 (2)0.0208 (14)
O280.5270 (5)0.3738 (3)0.1220 (2)0.0208 (14)
O290.9499 (5)0.4045 (2)0.2928 (2)0.0190 (14)
O300.9006 (5)0.3422 (2)0.3585 (2)0.0210 (14)
O310.5458 (5)0.2810 (3)0.3705 (2)0.0233 (15)
O320.3709 (5)0.3192 (3)0.3214 (2)0.0234 (15)
O330.4387 (5)0.4201 (3)0.2167 (2)0.0209 (14)
O340.6651 (5)0.4577 (2)0.2128 (2)0.0180 (14)
O350.7374 (5)0.4461 (2)0.3085 (2)0.0144 (13)
O360.6975 (5)0.3805 (2)0.3697 (2)0.0176 (14)
O370.5186 (5)0.4106 (2)0.3194 (2)0.0182 (14)
O380.9102 (5)0.4691 (2)0.4003 (2)0.0219 (15)
O390.5041 (6)0.3975 (3)0.4262 (2)0.0277 (16)
O400.5618 (5)0.5206 (2)0.3055 (2)0.0213 (15)
Mo13−0.01411 (7)0.75602 (4)0.12341 (3)0.01869 (18)
Mo140.05746 (8)0.64854 (4)0.17670 (3)0.0227 (2)
Mo15−0.14922 (7)0.73780 (4)0.23164 (3)0.01855 (18)
Mo160.29055 (7)0.84651 (4)0.15632 (3)0.01929 (18)
Mo170.36894 (7)0.72440 (4)0.18694 (3)0.01857 (18)
Mo180.27086 (7)0.69722 (4)0.31071 (3)0.02190 (19)
Mo190.03895 (7)0.76343 (4)0.36725 (3)0.01807 (18)
Mo20−0.04571 (7)0.89458 (4)0.33453 (3)0.01835 (18)
Mo210.04318 (7)0.91848 (3)0.21820 (3)0.01747 (18)
Mo220.46619 (7)0.87020 (4)0.28276 (3)0.01958 (19)
Mo230.32199 (7)0.84765 (4)0.39867 (3)0.02066 (19)
Mo240.24239 (7)0.96452 (3)0.34206 (3)0.01913 (18)
P20.1580 (2)0.80597 (10)0.26081 (10)0.0140 (5)
O410.0557 (5)0.7583 (3)0.2179 (2)0.0223 (15)
O420.2696 (5)0.8098 (3)0.2344 (2)0.0219 (15)
O430.1847 (5)0.7870 (3)0.3120 (2)0.0195 (14)
O440.1160 (5)0.8681 (3)0.2805 (2)0.0205 (14)
O45−0.0865 (5)0.7467 (3)0.0596 (2)0.0251 (15)
O460.0393 (6)0.5746 (3)0.1394 (3)0.0308 (17)
O47−0.2914 (5)0.7105 (3)0.2309 (3)0.0289 (16)
O48−0.1549 (5)0.7425 (3)0.1607 (2)0.0236 (15)
O490.0069 (5)0.6782 (3)0.1144 (2)0.0238 (15)
O50−0.0915 (6)0.6577 (3)0.1972 (3)0.0290 (16)
O51−0.0251 (5)0.8432 (3)0.1678 (3)0.0258 (15)
O520.1400 (5)0.7859 (3)0.1229 (3)0.0260 (16)
O530.2176 (5)0.6785 (3)0.1628 (2)0.0256 (16)
O540.1377 (6)0.6561 (3)0.2451 (3)0.0292 (16)
O55−0.0695 (5)0.7306 (2)0.3021 (2)0.0223 (15)
O56−0.1352 (5)0.8184 (3)0.2729 (2)0.0238 (15)
O570.3255 (5)0.8628 (3)0.1004 (2)0.0255 (15)
O580.4570 (6)0.6757 (3)0.1572 (3)0.0350 (18)
O590.3182 (5)0.6374 (3)0.3202 (2)0.0245 (15)
O60−0.0419 (6)0.7513 (3)0.4149 (2)0.0285 (16)
O61−0.1554 (5)0.9230 (3)0.3674 (2)0.0267 (16)
O62−0.0031 (5)0.9639 (3)0.1861 (3)0.0254 (15)
O630.1939 (5)0.8994 (3)0.1867 (3)0.0249 (15)
O640.3578 (5)0.7692 (3)0.1413 (2)0.0212 (15)
O650.3576 (5)0.7097 (3)0.2596 (2)0.0270 (16)
O660.1294 (5)0.7022 (3)0.3534 (3)0.0279 (16)
O67−0.0022 (5)0.8435 (3)0.3692 (2)0.0218 (15)
O68−0.0595 (5)0.9238 (3)0.2697 (2)0.0277 (16)
O690.4257 (5)0.8837 (3)0.2093 (2)0.0244 (15)
O700.4914 (5)0.7943 (3)0.2390 (2)0.0233 (15)
O710.3536 (5)0.7615 (3)0.3734 (2)0.0237 (15)
O720.1830 (5)0.8186 (3)0.4200 (3)0.0260 (16)
O730.0822 (5)0.9567 (3)0.3676 (2)0.0270 (16)
O740.1639 (5)0.9791 (3)0.2828 (2)0.0262 (16)
O750.3669 (5)0.9354 (3)0.3088 (2)0.0280 (16)
O760.4309 (5)0.8521 (3)0.3443 (3)0.0274 (16)
O770.2737 (5)0.9144 (3)0.3900 (2)0.0265 (16)
O780.6041 (5)0.9106 (3)0.3034 (3)0.0303 (16)
O790.4197 (5)0.8763 (3)0.4590 (2)0.0232 (15)
O800.3013 (5)1.0344 (2)0.3872 (2)0.0255 (16)
O1S0.2901 (6)0.3481 (3)0.4770 (3)0.0419 (19)
H1S0.32400.33220.51580.080*
O8S0.3560 (7)0.3154 (3)0.5544 (3)0.055 (2)
N10.2340 (7)0.4258 (4)0.4589 (4)0.037 (2)
N80.3482 (7)0.2594 (4)0.6071 (4)0.038 (2)
C110.2805 (9)0.4042 (6)0.4955 (5)0.039 (3)
C120.3294 (10)0.4441 (5)0.5549 (4)0.045 (3)
H12A0.30640.42300.58060.054*
H12B0.29460.48200.56470.054*
C130.4663 (9)0.4602 (4)0.5633 (4)0.035 (3)
H13A0.48890.48360.53990.053*
H13B0.50050.42270.55210.053*
H13C0.49710.48460.60320.053*
C140.1940 (9)0.3893 (5)0.3993 (4)0.046 (3)
H14A0.24710.40290.37670.068*
H14B0.11170.39410.38820.068*
H14C0.19620.34640.39300.068*
C150.2204 (10)0.4908 (5)0.4740 (4)0.055 (4)
H15A0.14880.49760.49190.083*
H15B0.21210.50060.43970.083*
H15C0.29150.51700.50040.083*
C810.3378 (10)0.2637 (5)0.5574 (5)0.044 (3)
C820.3108 (12)0.2080 (6)0.5055 (6)0.089 (5)
H82A0.23080.20700.48510.107*
H82B0.30470.17220.51710.107*
C830.3983 (15)0.2008 (7)0.4647 (6)0.131 (7)
H83A0.48010.20890.48530.197*
H83B0.39100.22980.44540.197*
H83C0.38090.15920.43660.197*
C840.3755 (10)0.3143 (5)0.6583 (5)0.054 (3)
H84A0.30050.32560.67100.080*
H84B0.41950.34760.65010.080*
H84C0.42490.30640.68800.080*
C850.3248 (10)0.2015 (5)0.6167 (5)0.054 (3)
H85A0.38490.17650.60200.081*
H85B0.24450.17950.59710.081*
H85C0.32950.21000.65740.081*
O2S0.9384 (9)0.3753 (4)0.5486 (4)0.078 (3)
H2S0.91680.41360.59080.080*
O11S0.8933 (7)0.4517 (3)0.6321 (3)0.045 (2)
N20.8958 (10)0.2814 (5)0.4872 (4)0.065 (3)
N110.8570 (8)0.4922 (4)0.7196 (4)0.038 (2)
C1150.8773 (12)0.5060 (6)0.7788 (5)0.075 (4)
H11A0.84700.46990.78680.113*
H11B0.83530.53930.79750.113*
H11C0.96360.51840.79320.113*
C210.8649 (11)0.3274 (7)0.5264 (6)0.056 (3)
C220.7446 (10)0.3217 (7)0.5404 (6)0.079 (4)
H22A0.75050.34510.58140.095*
H22B0.71760.27830.53440.095*
C230.6500 (12)0.3412 (7)0.5103 (7)0.127 (7)
H23A0.67280.38450.51690.190*
H23B0.57440.33470.52420.190*
H23C0.63970.31740.46970.190*
C241.0256 (10)0.2917 (6)0.4748 (4)0.068 (4)
H24A1.03200.32040.45510.102*
H24B1.04490.25280.45100.102*
H24C1.08200.30830.51050.102*
C250.8014 (17)0.2265 (6)0.4619 (6)0.139 (8)
H25A0.77970.21170.49150.208*
H25B0.83160.19470.43320.208*
H25C0.73040.23680.44430.208*
C1110.9274 (9)0.4614 (5)0.6828 (5)0.033 (2)
C1121.0393 (9)0.4482 (5)0.7081 (5)0.047 (3)
H11D1.08860.48690.73480.056*
H11E1.01830.42230.73000.056*
C1131.1105 (10)0.4176 (5)0.6660 (6)0.075 (4)
H11F1.18990.41730.68500.112*
H11G1.11960.43920.63990.112*
H11H1.06970.37560.64480.112*
C1140.7478 (9)0.5091 (5)0.6974 (5)0.046 (3)
H11I0.67950.49470.71250.069*
H11J0.73290.49030.65600.069*
H11K0.75820.55350.70890.069*
O3S0.1649 (6)1.0010 (3)0.0704 (3)0.0377 (18)
H3S0.11050.96800.02430.080*
O7S0.0554 (6)0.9348 (3)−0.0220 (3)0.0326 (17)
N30.3262 (7)1.0145 (3)0.1342 (3)0.029 (2)
N7−0.0353 (7)0.8406 (4)−0.0761 (3)0.0260 (19)
C310.2717 (9)0.9925 (4)0.0810 (4)0.028 (2)
C320.3302 (9)0.9564 (4)0.0322 (4)0.036 (3)
H32A0.28110.91540.01260.043*
H32B0.41070.95140.04710.043*
C330.3423 (9)0.9883 (4)−0.0098 (4)0.038 (3)
H33A0.36580.9608−0.04410.057*
H33B0.40371.02510.00720.057*
H33C0.26520.9996−0.01960.057*
C340.2673 (9)1.0462 (4)0.1799 (4)0.034 (3)
H34A0.30181.08960.19480.051*
H34B0.27851.02970.21000.051*
H34C0.18131.04080.16610.051*
C350.4488 (9)1.0068 (5)0.1525 (4)0.041 (3)
H35A0.44490.97050.16250.061*
H35B0.48751.04270.18550.061*
H35C0.49551.00220.12160.061*
C710.0111 (9)0.8812 (4)−0.0267 (4)0.027 (2)
C720.0047 (8)0.8669 (5)0.0264 (4)0.031 (2)
H72A0.07720.88930.05470.037*
H72B0.00300.82280.01730.037*
C73−0.1067 (9)0.8850 (5)0.0511 (4)0.047 (3)
H73A−0.17800.86590.02200.070*
H73B−0.10040.92940.06440.070*
H73C−0.11370.87150.08300.070*
C74−0.0320 (8)0.8563 (4)−0.1264 (4)0.030 (2)
H74A0.02110.8955−0.11650.046*
H74B−0.11320.8593−0.14130.046*
H74C−0.00180.8246−0.15530.046*
C75−0.0922 (8)0.7797 (4)−0.0864 (4)0.029 (2)
H75A−0.03090.7542−0.08620.044*
H75B−0.14430.7633−0.12340.044*
H75C−0.14050.7800−0.05680.044*
O4S0.1803 (6)0.9051 (4)0.5716 (3)0.055 (2)
H4S0.09370.89600.59390.080*
O5S0.0065 (6)0.8873 (4)0.6162 (3)0.043 (2)
N40.3051 (8)0.9698 (4)0.5510 (4)0.042 (2)
N5−0.0413 (7)0.8891 (4)0.6984 (3)0.0291 (19)
C410.1967 (9)0.9403 (5)0.5457 (4)0.034 (3)
C420.0950 (8)0.9475 (4)0.5063 (4)0.025 (2)
H42A0.08600.99090.51920.031*
H42B0.11630.93600.46780.031*
C43−0.0218 (8)0.9100 (4)0.5034 (4)0.026 (2)
H43A−0.05350.92760.53870.039*
H43B−0.01030.86830.49820.039*
H43C−0.07880.90950.47150.039*
C440.4054 (9)0.9608 (6)0.5864 (4)0.059 (4)
H44A0.39590.91790.58240.089*
H44B0.40670.98620.62600.089*
H44C0.48100.97220.57450.089*
C450.3334 (9)1.0136 (5)0.5239 (5)0.069 (5)
H45A0.26311.03240.51900.104*
H45B0.35550.99260.48690.104*
H45C0.40071.04520.54770.104*
C510.0382 (10)0.8948 (5)0.6683 (5)0.040 (2)
C520.1759 (10)0.9037 (5)0.6905 (5)0.051 (3)
H52A0.18930.88790.72140.061*
H52B0.21820.88210.65960.061*
C530.2180 (12)0.9684 (5)0.7109 (4)0.056 (4)
H53A0.18110.98860.74390.084*
H53B0.19620.98390.68100.084*
H53C0.30560.97660.72180.084*
C54−0.0139 (9)0.8924 (4)0.7572 (4)0.034 (3)
H54A0.03150.86030.75840.051*
H54B−0.08900.88690.77190.051*
H54C0.03400.93230.78060.051*
C55−0.1661 (9)0.8691 (5)0.6717 (4)0.042 (3)
H55A−0.18400.82450.65610.064*
H55B−0.18070.88470.64120.064*
H55C−0.21800.88460.69980.064*
O6S0.4522 (6)0.1312 (3)0.9627 (2)0.0248 (15)
H6S0.48450.15350.99580.037*
N60.3678 (7)0.1372 (4)0.8833 (3)0.0280 (19)
C610.4317 (8)0.1653 (4)0.9331 (4)0.023 (2)
C620.4769 (8)0.2310 (4)0.9568 (4)0.024 (2)
H62A0.50070.24450.92630.029*
H62B0.54930.23950.98540.029*
C630.3825 (9)0.2677 (4)0.9844 (4)0.037 (3)
H63A0.34850.24981.00990.055*
H63B0.31840.26650.95490.055*
H63C0.42070.31011.00590.055*
C640.3332 (8)0.1684 (5)0.8437 (4)0.031 (3)
H64A0.38580.20800.85530.046*
H64B0.24960.17440.84480.046*
H64C0.34150.14320.80520.046*
C650.3190 (9)0.0721 (4)0.8614 (4)0.041 (3)
H65A0.33800.05520.89070.061*
H65B0.35460.05130.82820.061*
H65C0.23160.06590.85070.061*
O9S0.4656 (6)0.5029 (3)0.0445 (3)0.048 (2)
H9S0.50000.50000.00000.080*
N90.4940 (10)0.5380 (4)0.1375 (4)0.051 (3)
C910.5348 (11)0.5310 (5)0.0906 (5)0.041 (3)
C920.6632 (10)0.5556 (5)0.0893 (5)0.057 (4)
H92A0.71160.56530.12690.069*
H92B0.69620.52350.06140.069*
C930.6760 (10)0.6105 (5)0.0746 (5)0.052 (3)
H93A0.63250.60070.03640.079*
H93B0.76120.62490.07590.079*
H93C0.64290.64240.10180.079*
C940.3699 (13)0.5122 (6)0.1356 (6)0.085 (5)
H94A0.32660.54510.15400.128*
H94B0.36810.48360.15550.128*
H94C0.33160.49080.09620.128*
C950.5637 (15)0.5731 (5)0.1947 (5)0.100 (6)
H95A0.60640.54610.20820.151*
H95B0.50890.59020.22080.151*
H95C0.62180.60620.19290.151*
O10S0.0936 (6)0.5344 (3)1.0069 (3)0.044 (2)
H10S0.00000.50001.00000.080*
N100.1840 (8)0.6249 (4)1.0125 (3)0.029 (2)
C1010.0843 (9)0.5848 (5)1.0014 (4)0.030 (2)
C102−0.0320 (9)0.5967 (5)0.9819 (4)0.037 (3)
H10A−0.03590.64031.00120.045*
H10B−0.09630.57240.99220.045*
C103−0.0528 (11)0.5812 (5)0.9195 (5)0.064 (4)
H10C−0.04460.53860.90030.096*
H10D0.00640.60780.90960.096*
H10E−0.13380.58690.90750.096*
C1040.3008 (9)0.6084 (5)1.0276 (4)0.038 (3)
H10F0.28810.57601.04290.057*
H10G0.35320.64431.05600.057*
H10H0.33870.59410.99370.057*
C1050.1869 (10)0.6819 (5)1.0047 (4)0.048 (3)
H10I0.22180.71531.04040.071*
H10J0.10500.68660.99270.071*
H10K0.23600.68280.97560.071*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mo10.0181 (4)0.0128 (4)0.0127 (4)0.0040 (3)0.0041 (3)0.0034 (3)
Mo20.0197 (4)0.0106 (4)0.0148 (4)0.0045 (3)0.0016 (3)0.0039 (3)
Mo30.0141 (4)0.0145 (4)0.0173 (4)0.0026 (3)0.0009 (3)0.0029 (3)
Mo40.0144 (4)0.0152 (4)0.0203 (5)0.0018 (3)0.0052 (4)0.0005 (4)
Mo50.0265 (5)0.0160 (4)0.0166 (4)0.0085 (4)−0.0024 (4)0.0039 (4)
Mo60.0373 (5)0.0151 (4)0.0176 (5)0.0020 (4)0.0103 (4)0.0075 (4)
Mo70.0169 (4)0.0204 (4)0.0262 (5)0.0012 (4)0.0110 (4)0.0013 (4)
Mo80.0211 (5)0.0181 (4)0.0214 (5)0.0095 (4)−0.0011 (4)0.0041 (4)
Mo90.0291 (5)0.0134 (4)0.0154 (4)0.0065 (4)0.0074 (4)0.0071 (3)
Mo100.0186 (4)0.0129 (4)0.0151 (4)0.0033 (3)0.0018 (3)0.0020 (3)
Mo110.0274 (5)0.0166 (4)0.0164 (5)0.0031 (4)0.0108 (4)0.0033 (4)
Mo120.0203 (4)0.0131 (4)0.0176 (4)0.0069 (3)0.0051 (4)0.0042 (3)
P10.0143 (11)0.0110 (11)0.0137 (12)0.0026 (9)0.0032 (9)0.0051 (9)
O10.008 (3)0.012 (3)0.012 (3)0.001 (2)−0.001 (2)0.005 (3)
O20.015 (3)0.010 (3)0.012 (3)0.006 (2)0.003 (3)0.001 (3)
O30.013 (3)0.014 (3)0.014 (3)0.004 (3)0.007 (3)0.001 (3)
O40.018 (3)0.009 (3)0.008 (3)0.007 (2)0.001 (2)0.002 (2)
O50.030 (4)0.013 (3)0.012 (3)0.003 (3)0.012 (3)0.002 (3)
O60.018 (3)0.013 (3)0.029 (4)0.003 (3)0.002 (3)0.007 (3)
O70.016 (3)0.020 (3)0.026 (4)0.002 (3)0.000 (3)0.001 (3)
O80.021 (3)0.008 (3)0.014 (3)0.007 (3)0.002 (3)0.000 (3)
O90.016 (3)0.012 (3)0.008 (3)0.004 (3)0.005 (2)0.000 (2)
O100.016 (3)0.015 (3)0.016 (3)0.004 (3)0.011 (3)0.004 (3)
O110.018 (3)0.014 (3)0.015 (3)0.004 (3)0.007 (3)0.006 (3)
O120.019 (3)0.017 (3)0.020 (4)0.003 (3)0.008 (3)0.008 (3)
O130.023 (4)0.019 (3)0.011 (3)0.013 (3)−0.002 (3)0.007 (3)
O140.030 (4)0.016 (3)0.009 (3)−0.002 (3)−0.001 (3)0.003 (3)
O150.014 (3)0.018 (3)0.020 (4)−0.002 (3)0.004 (3)0.001 (3)
O160.019 (3)0.019 (3)0.013 (3)0.007 (3)0.001 (3)0.002 (3)
O170.012 (3)0.025 (4)0.028 (4)0.000 (3)0.011 (3)0.000 (3)
O180.041 (4)0.019 (4)0.021 (4)0.014 (3)−0.007 (3)0.002 (3)
O190.070 (5)0.019 (4)0.020 (4)−0.003 (4)0.010 (4)0.010 (3)
O200.024 (4)0.025 (4)0.039 (5)0.001 (3)0.012 (3)−0.009 (3)
O210.026 (4)0.031 (4)0.031 (4)0.017 (3)−0.011 (3)0.003 (3)
O220.041 (4)0.017 (3)0.019 (4)0.006 (3)0.018 (3)0.006 (3)
O230.019 (3)0.010 (3)0.016 (3)0.001 (3)0.011 (3)0.004 (3)
O240.017 (3)0.013 (3)0.017 (3)0.009 (3)0.001 (3)−0.006 (3)
O250.040 (4)0.014 (3)0.009 (3)0.004 (3)0.001 (3)0.003 (3)
O260.026 (4)0.021 (3)0.021 (4)−0.003 (3)0.016 (3)0.000 (3)
O270.016 (3)0.019 (3)0.024 (4)0.003 (3)0.004 (3)0.003 (3)
O280.028 (4)0.019 (3)0.015 (3)0.009 (3)−0.003 (3)0.006 (3)
O290.022 (3)0.013 (3)0.015 (3)0.002 (3)0.004 (3)−0.005 (3)
O300.018 (3)0.017 (3)0.023 (4)0.004 (3)−0.001 (3)0.002 (3)
O310.036 (4)0.016 (3)0.019 (4)0.001 (3)0.014 (3)0.007 (3)
O320.023 (4)0.021 (3)0.024 (4)0.005 (3)0.016 (3)0.002 (3)
O330.024 (4)0.025 (4)0.018 (4)0.013 (3)0.007 (3)0.009 (3)
O340.028 (4)0.010 (3)0.016 (3)0.003 (3)0.004 (3)0.005 (3)
O350.015 (3)0.011 (3)0.016 (3)0.006 (3)0.004 (3)0.002 (3)
O360.026 (4)0.014 (3)0.011 (3)0.002 (3)0.002 (3)0.003 (3)
O370.019 (3)0.014 (3)0.023 (4)0.005 (3)0.010 (3)0.005 (3)
O380.029 (4)0.016 (3)0.015 (3)−0.001 (3)0.002 (3)0.000 (3)
O390.036 (4)0.023 (4)0.021 (4)0.005 (3)0.018 (3)0.001 (3)
O400.028 (4)0.013 (3)0.023 (4)0.009 (3)0.007 (3)0.006 (3)
Mo130.0172 (4)0.0218 (4)0.0145 (4)0.0039 (4)−0.0013 (3)0.0044 (4)
Mo140.0344 (5)0.0132 (4)0.0175 (5)0.0034 (4)−0.0022 (4)0.0041 (4)
Mo150.0150 (4)0.0188 (4)0.0210 (5)0.0001 (3)0.0025 (4)0.0073 (4)
Mo160.0171 (4)0.0222 (4)0.0198 (5)0.0010 (4)0.0055 (4)0.0092 (4)
Mo170.0197 (4)0.0209 (4)0.0182 (5)0.0095 (4)0.0052 (4)0.0084 (4)
Mo180.0244 (5)0.0158 (4)0.0263 (5)0.0052 (4)−0.0025 (4)0.0098 (4)
Mo190.0176 (4)0.0199 (4)0.0180 (5)0.0033 (3)0.0031 (4)0.0085 (4)
Mo200.0152 (4)0.0223 (4)0.0170 (4)0.0061 (3)0.0030 (3)0.0055 (4)
Mo210.0159 (4)0.0138 (4)0.0236 (5)0.0038 (3)0.0000 (4)0.0084 (4)
Mo220.0123 (4)0.0271 (5)0.0208 (5)0.0024 (4)0.0011 (4)0.0114 (4)
Mo230.0212 (5)0.0215 (4)0.0168 (5)0.0071 (4)−0.0025 (4)0.0045 (4)
Mo240.0199 (4)0.0137 (4)0.0203 (5)0.0017 (3)−0.0008 (4)0.0034 (4)
P20.0143 (11)0.0128 (11)0.0146 (12)0.0027 (9)−0.0006 (9)0.0052 (10)
O410.018 (3)0.024 (4)0.027 (4)0.003 (3)−0.003 (3)0.013 (3)
O420.025 (4)0.018 (3)0.023 (4)0.005 (3)0.003 (3)0.008 (3)
O430.018 (3)0.021 (3)0.021 (4)0.001 (3)−0.002 (3)0.013 (3)
O440.020 (3)0.017 (3)0.027 (4)0.008 (3)0.008 (3)0.008 (3)
O450.027 (4)0.029 (4)0.018 (4)0.008 (3)0.003 (3)0.006 (3)
O460.039 (4)0.020 (4)0.026 (4)0.004 (3)0.002 (3)0.000 (3)
O470.015 (3)0.031 (4)0.042 (4)−0.007 (3)−0.004 (3)0.020 (3)
O480.030 (4)0.025 (4)0.023 (4)0.009 (3)0.011 (3)0.015 (3)
O490.028 (4)0.025 (4)0.022 (4)0.015 (3)0.007 (3)0.009 (3)
O500.042 (4)0.020 (4)0.027 (4)0.008 (3)0.009 (3)0.009 (3)
O510.021 (4)0.024 (4)0.032 (4)0.005 (3)0.005 (3)0.009 (3)
O520.020 (4)0.022 (4)0.032 (4)0.005 (3)0.008 (3)0.003 (3)
O530.030 (4)0.026 (4)0.025 (4)0.002 (3)−0.005 (3)0.017 (3)
O540.029 (4)0.023 (4)0.035 (4)−0.005 (3)0.001 (3)0.014 (3)
O550.030 (4)0.015 (3)0.026 (4)0.004 (3)0.004 (3)0.013 (3)
O560.022 (4)0.025 (4)0.022 (4)0.003 (3)−0.005 (3)0.009 (3)
O570.031 (4)0.031 (4)0.020 (4)0.009 (3)0.008 (3)0.013 (3)
O580.030 (4)0.043 (4)0.022 (4)0.014 (3)−0.001 (3)−0.001 (3)
O590.029 (4)0.029 (4)0.024 (4)0.015 (3)0.009 (3)0.015 (3)
O600.041 (4)0.026 (4)0.020 (4)−0.002 (3)0.013 (3)0.010 (3)
O610.019 (4)0.030 (4)0.026 (4)0.009 (3)−0.001 (3)0.004 (3)
O620.022 (4)0.022 (4)0.036 (4)0.004 (3)−0.002 (3)0.017 (3)
O630.019 (4)0.021 (3)0.031 (4)0.000 (3)0.008 (3)0.005 (3)
O640.024 (4)0.024 (3)0.012 (3)0.008 (3)0.006 (3)0.001 (3)
O650.027 (4)0.026 (4)0.024 (4)0.000 (3)−0.013 (3)0.011 (3)
O660.030 (4)0.016 (3)0.035 (4)0.001 (3)−0.005 (3)0.009 (3)
O670.027 (4)0.019 (3)0.016 (3)0.007 (3)−0.002 (3)0.004 (3)
O680.015 (3)0.042 (4)0.024 (4)−0.003 (3)0.000 (3)0.012 (3)
O690.031 (4)0.021 (3)0.023 (4)0.001 (3)−0.003 (3)0.013 (3)
O700.023 (4)0.026 (4)0.019 (4)0.005 (3)−0.002 (3)0.009 (3)
O710.015 (3)0.025 (4)0.027 (4)0.000 (3)−0.002 (3)0.006 (3)
O720.020 (4)0.022 (4)0.033 (4)0.007 (3)0.002 (3)0.006 (3)
O730.019 (4)0.037 (4)0.023 (4)0.001 (3)−0.001 (3)0.012 (3)
O740.022 (4)0.028 (4)0.027 (4)−0.006 (3)−0.005 (3)0.013 (3)
O750.031 (4)0.031 (4)0.024 (4)0.010 (3)0.003 (3)0.011 (3)
O760.029 (4)0.031 (4)0.033 (4)0.016 (3)0.012 (3)0.019 (3)
O770.034 (4)0.033 (4)0.017 (4)0.012 (3)0.012 (3)0.010 (3)
O780.020 (4)0.036 (4)0.032 (4)0.003 (3)−0.001 (3)0.011 (3)
O790.020 (4)0.030 (4)0.018 (4)−0.001 (3)0.001 (3)0.009 (3)
O800.036 (4)0.009 (3)0.021 (4)−0.005 (3)−0.003 (3)−0.003 (3)
O1S0.040 (5)0.042 (5)0.045 (5)0.005 (4)0.005 (4)0.018 (4)
O8S0.068 (6)0.049 (5)0.050 (5)−0.014 (5)−0.005 (4)0.034 (4)
N10.034 (5)0.045 (6)0.033 (6)0.017 (5)0.011 (4)0.010 (5)
N80.029 (5)0.038 (5)0.061 (7)0.012 (4)0.015 (5)0.029 (5)
C110.026 (6)0.062 (8)0.038 (7)0.014 (6)0.017 (5)0.023 (7)
C120.050 (8)0.054 (8)0.044 (8)0.029 (7)0.021 (6)0.023 (6)
C130.054 (8)0.025 (6)0.022 (6)0.010 (5)0.009 (5)0.002 (5)
C140.024 (6)0.072 (9)0.024 (6)0.009 (6)−0.012 (5)0.001 (6)
C150.061 (9)0.067 (9)0.038 (8)0.034 (7)0.004 (6)0.014 (7)
C810.045 (7)0.046 (7)0.043 (7)−0.007 (6)0.009 (6)0.024 (6)
C820.085 (11)0.070 (10)0.079 (11)−0.032 (9)0.034 (9)−0.004 (9)
C830.18 (2)0.061 (11)0.109 (15)−0.006 (12)0.048 (14)−0.018 (10)
C840.054 (8)0.064 (9)0.053 (9)0.008 (7)0.015 (7)0.032 (7)
C850.041 (7)0.053 (8)0.088 (10)0.015 (6)0.021 (7)0.045 (8)
O2S0.107 (8)0.072 (7)0.055 (6)0.008 (6)0.045 (6)0.015 (5)
O11S0.067 (6)0.041 (5)0.034 (5)0.020 (4)0.019 (4)0.016 (4)
N20.063 (7)0.085 (8)0.039 (6)−0.012 (6)−0.016 (6)0.026 (6)
N110.044 (5)0.036 (5)0.039 (5)0.000 (4)0.015 (4)0.021 (4)
C1150.074 (10)0.068 (10)0.085 (11)0.002 (8)0.027 (9)0.030 (9)
C210.069 (8)0.067 (8)0.044 (8)0.013 (7)0.025 (7)0.032 (7)
C220.057 (8)0.125 (10)0.112 (10)0.035 (8)0.029 (8)0.102 (8)
C230.077 (12)0.078 (12)0.200 (19)0.032 (10)−0.013 (12)0.024 (12)
C240.053 (8)0.107 (11)0.020 (7)0.019 (8)0.011 (6)−0.007 (7)
C250.26 (2)0.054 (10)0.064 (11)−0.019 (13)−0.045 (13)0.009 (9)
C1110.030 (5)0.036 (5)0.049 (6)0.011 (4)0.017 (5)0.029 (4)
C1120.026 (5)0.035 (6)0.090 (8)−0.002 (5)0.028 (5)0.032 (5)
C1130.049 (8)0.026 (7)0.151 (14)0.005 (6)0.026 (9)0.031 (8)
C1140.040 (7)0.043 (7)0.053 (8)0.016 (6)0.016 (6)0.008 (6)
O3S0.032 (4)0.043 (5)0.033 (4)0.005 (4)0.005 (4)0.009 (4)
O7S0.037 (4)0.023 (4)0.033 (4)−0.004 (3)−0.010 (3)0.013 (3)
N30.025 (5)0.026 (5)0.029 (5)−0.009 (4)−0.001 (4)0.006 (4)
N70.018 (4)0.034 (5)0.021 (5)0.003 (4)0.003 (4)0.005 (4)
C310.029 (6)0.012 (5)0.044 (7)−0.006 (4)0.004 (5)0.014 (5)
C320.032 (6)0.026 (6)0.043 (7)0.017 (5)−0.002 (5)0.002 (5)
C330.048 (7)0.026 (6)0.041 (7)0.002 (5)0.011 (6)0.015 (5)
C340.033 (6)0.034 (6)0.028 (6)0.001 (5)0.005 (5)0.004 (5)
C350.042 (7)0.038 (7)0.044 (7)0.004 (6)−0.001 (6)0.019 (6)
C710.032 (6)0.028 (6)0.022 (6)0.013 (5)0.002 (5)0.011 (5)
C720.027 (6)0.041 (6)0.022 (6)0.005 (5)−0.002 (5)0.013 (5)
C730.035 (7)0.081 (9)0.028 (7)0.022 (7)0.004 (5)0.020 (6)
C740.021 (5)0.038 (6)0.035 (6)0.006 (5)0.002 (5)0.018 (5)
C750.022 (5)0.036 (6)0.027 (6)−0.001 (5)0.002 (5)0.011 (5)
O4S0.028 (4)0.119 (8)0.037 (5)0.014 (5)0.009 (4)0.049 (5)
O5S0.028 (4)0.085 (6)0.027 (4)0.009 (4)−0.001 (3)0.038 (4)
N40.023 (5)0.052 (6)0.033 (6)−0.001 (5)0.018 (4)−0.006 (5)
N50.033 (5)0.033 (4)0.040 (5)0.020 (4)0.020 (4)0.026 (4)
C410.019 (6)0.052 (7)0.016 (6)0.001 (5)0.002 (5)−0.004 (5)
C420.033 (6)0.015 (5)0.027 (6)−0.001 (4)0.007 (5)0.006 (4)
C430.025 (6)0.034 (6)0.018 (5)0.006 (5)0.004 (4)0.008 (5)
C440.029 (7)0.098 (11)0.022 (7)0.002 (7)0.000 (5)−0.009 (7)
C450.024 (7)0.039 (7)0.107 (12)−0.010 (6)0.030 (7)−0.021 (8)
C510.043 (5)0.052 (5)0.039 (5)0.018 (5)0.011 (5)0.028 (5)
C520.069 (7)0.054 (6)0.037 (6)0.020 (6)0.011 (6)0.021 (5)
C530.113 (11)0.036 (7)0.036 (7)0.042 (7)0.031 (7)0.019 (6)
C540.043 (7)0.032 (6)0.035 (7)0.016 (5)0.019 (5)0.016 (5)
C550.034 (7)0.047 (7)0.049 (8)−0.003 (6)0.012 (6)0.022 (6)
O6S0.035 (4)0.026 (4)0.013 (3)0.010 (3)0.001 (3)0.005 (3)
N60.024 (4)0.032 (4)0.027 (4)0.008 (4)0.006 (4)0.007 (4)
C610.014 (4)0.038 (5)0.022 (4)0.012 (4)0.012 (4)0.010 (4)
C620.019 (5)0.036 (5)0.023 (5)0.004 (4)0.001 (4)0.018 (4)
C630.040 (7)0.032 (6)0.035 (7)0.005 (5)0.002 (5)0.010 (5)
C640.023 (6)0.054 (7)0.024 (6)0.010 (5)0.003 (5)0.024 (5)
C650.035 (6)0.043 (7)0.032 (7)0.014 (6)0.000 (5)−0.002 (5)
O9S0.044 (5)0.054 (5)0.027 (5)−0.004 (4)−0.013 (4)0.001 (4)
N90.084 (9)0.027 (5)0.048 (7)0.006 (5)0.009 (6)0.024 (5)
C910.055 (8)0.023 (6)0.034 (7)−0.009 (5)−0.008 (6)0.007 (5)
C920.054 (8)0.034 (7)0.068 (9)−0.001 (6)−0.031 (7)0.013 (7)
C930.037 (7)0.053 (8)0.063 (9)−0.010 (6)−0.001 (6)0.024 (7)
C940.129 (15)0.065 (10)0.090 (12)0.016 (10)0.060 (11)0.050 (9)
C950.22 (2)0.049 (9)0.027 (8)0.050 (11)−0.024 (10)0.008 (7)
O10S0.040 (5)0.052 (5)0.041 (5)−0.012 (4)−0.007 (4)0.030 (4)
N100.044 (6)0.028 (5)0.014 (4)0.007 (4)0.007 (4)0.005 (4)
C1010.034 (6)0.032 (6)0.021 (6)−0.001 (5)0.013 (5)0.006 (5)
C1020.034 (7)0.026 (6)0.045 (7)0.005 (5)0.001 (6)0.006 (5)
C1030.065 (9)0.040 (8)0.080 (10)0.038 (7)−0.012 (8)0.009 (7)
C1040.037 (7)0.042 (7)0.027 (6)0.008 (5)−0.001 (5)0.005 (5)
C1050.063 (9)0.036 (7)0.051 (8)0.006 (6)0.034 (7)0.017 (6)
Geometric parameters (Å, º) top
Mo1—O12.425 (5)C81—C821.483 (15)
Mo1—O51.672 (5)C82—H82A0.9900
Mo1—O81.888 (5)C82—H82B0.9900
Mo1—O91.996 (5)C82—C831.499 (9)
Mo1—O111.818 (5)C83—H83A0.9800
Mo1—O121.976 (6)C83—H83B0.9800
Mo2—O12.433 (5)C83—H83C0.9800
Mo2—O61.684 (5)C84—H84A0.9800
Mo2—O91.841 (5)C84—H84B0.9800
Mo2—O102.012 (5)C84—H84C0.9800
Mo2—O131.820 (5)C85—H85A0.9800
Mo2—O142.013 (6)C85—H85B0.9800
Mo3—O12.410 (5)C85—H85C0.9800
Mo3—O71.677 (6)O2S—H2S1.22
Mo3—O82.033 (5)O2S—C211.237 (14)
Mo3—O101.834 (5)O11S—H2S1.21
Mo3—O151.814 (5)O11S—C1111.242 (11)
Mo3—O161.992 (5)N2—C211.316 (15)
Mo4—O22.450 (5)N2—C241.550 (14)
Mo4—O121.852 (6)N2—C251.480 (16)
Mo4—O171.664 (5)N11—C1151.418 (13)
Mo4—O232.005 (5)N11—C1111.373 (12)
Mo4—O241.820 (6)N11—C1141.467 (12)
Mo4—O292.011 (5)C115—H11A0.9800
Mo5—O22.409 (5)C115—H11B0.9800
Mo5—O132.026 (5)C115—H11C0.9800
Mo5—O181.674 (6)C21—C221.452 (9)
Mo5—O242.005 (6)C22—H22A0.9900
Mo5—O251.821 (6)C22—H22B0.9900
Mo5—O301.833 (5)C22—C231.469 (9)
Mo6—O32.439 (5)C23—H23A0.9800
Mo6—O141.824 (5)C23—H23B0.9800
Mo6—O191.669 (6)C23—H23C0.9800
Mo6—O252.004 (6)C24—H24A0.9800
Mo6—O261.814 (6)C24—H24B0.9800
Mo6—O312.009 (6)C24—H24C0.9800
Mo7—O32.411 (5)C25—H25A0.9800
Mo7—O152.021 (5)C25—H25B0.9800
Mo7—O201.667 (6)C25—H25C0.9800
Mo7—O262.031 (6)C111—C1121.483 (13)
Mo7—O271.814 (6)C112—H11D0.9900
Mo7—O321.832 (6)C112—H11E0.9900
Mo8—O42.422 (5)C112—C1131.459 (14)
Mo8—O161.834 (5)C113—H11F0.9800
Mo8—O211.670 (6)C113—H11G0.9800
Mo8—O272.024 (6)C113—H11H0.9800
Mo8—O281.844 (6)C114—H11I0.9800
Mo8—O331.988 (6)C114—H11J0.9800
Mo9—O42.440 (5)C114—H11K0.9800
Mo9—O112.028 (5)O3S—H3S1.21
Mo9—O221.670 (5)O3S—C311.271 (11)
Mo9—O231.831 (6)O7S—H3S1.22
Mo9—O281.993 (6)O7S—C711.271 (10)
Mo9—O341.824 (5)N3—C311.322 (11)
Mo10—O22.435 (5)N3—C341.434 (11)
Mo10—O291.833 (6)N3—C351.475 (11)
Mo10—O302.011 (6)N7—C711.298 (11)
Mo10—O351.816 (5)N7—C741.461 (11)
Mo10—O362.005 (6)N7—C751.430 (11)
Mo10—O381.676 (5)C31—C321.520 (13)
Mo11—O32.441 (5)C32—H32A0.9900
Mo11—O311.827 (6)C32—H32B0.9900
Mo11—O321.996 (6)C32—C331.521 (12)
Mo11—O361.823 (6)C33—H33A0.9800
Mo11—O372.042 (6)C33—H33B0.9800
Mo11—O391.679 (6)C33—H33C0.9800
Mo12—O42.427 (5)C34—H34A0.9800
Mo12—O331.850 (6)C34—H34B0.9800
Mo12—O342.030 (6)C34—H34C0.9800
Mo12—O352.010 (5)C35—H35A0.9800
Mo12—O371.808 (5)C35—H35B0.9800
Mo12—O401.667 (5)C35—H35C0.9800
P1—O11.541 (5)C71—C721.514 (12)
P1—O21.536 (6)C72—H72A0.9900
P1—O31.546 (6)C72—H72B0.9900
P1—O41.533 (5)C72—C731.519 (12)
Mo13—O412.439 (6)C73—H73A0.9800
Mo13—O451.674 (6)C73—H73B0.9800
Mo13—O481.997 (6)C73—H73C0.9800
Mo13—O491.832 (6)C74—H74A0.9800
Mo13—O512.014 (6)C74—H74B0.9800
Mo13—O521.811 (6)C74—H74C0.9800
Mo14—O412.454 (6)C75—H75A0.9800
Mo14—O461.656 (6)C75—H75B0.9800
Mo14—O492.010 (6)C75—H75C0.9800
Mo14—O501.842 (6)O4S—H4S1.22
Mo14—O531.986 (6)O4S—C411.241 (12)
Mo14—O541.821 (6)O5S—H4S1.23
Mo15—O412.408 (6)O5S—C511.284 (11)
Mo15—O471.662 (6)N4—C411.309 (12)
Mo15—O481.848 (6)N4—C441.462 (13)
Mo15—O502.023 (6)N4—C451.460 (14)
Mo15—O551.998 (6)N5—C511.270 (12)
Mo15—O561.815 (6)N5—C541.475 (11)
Mo16—O422.460 (6)N5—C551.451 (12)
Mo16—O521.988 (6)C41—C421.516 (13)
Mo16—O571.678 (6)C42—H42A0.9900
Mo16—O631.799 (6)C42—H42B0.9900
Mo16—O642.007 (6)C42—C431.484 (11)
Mo16—O691.834 (6)C43—H43A0.9800
Mo17—O422.452 (6)C43—H43B0.9800
Mo17—O531.836 (6)C43—H43C0.9800
Mo17—O581.660 (6)C44—H44A0.9800
Mo17—O641.835 (6)C44—H44B0.9800
Mo17—O652.017 (6)C44—H44C0.9800
Mo17—O701.990 (6)C45—H45A0.9800
Mo18—O432.446 (5)C45—H45B0.9800
Mo18—O542.002 (6)C45—H45C0.9800
Mo18—O591.665 (6)C51—C521.569 (15)
Mo18—O651.800 (6)C52—H52A0.9900
Mo18—O662.031 (6)C52—H52B0.9900
Mo18—O711.845 (6)C52—C531.438 (14)
Mo19—O432.423 (6)C53—H53A0.9800
Mo19—O551.822 (6)C53—H53B0.9800
Mo19—O601.683 (6)C53—H53C0.9800
Mo19—O661.840 (6)C54—H54A0.9800
Mo19—O672.001 (6)C54—H54B0.9800
Mo19—O721.996 (6)C54—H54C0.9800
Mo20—O442.431 (6)C55—H55A0.9800
Mo20—O562.002 (6)C55—H55B0.9800
Mo20—O611.659 (6)C55—H55C0.9800
Mo20—O671.816 (6)O6S—H6S0.8400
Mo20—O682.003 (6)O6S—C611.309 (10)
Mo20—O731.830 (6)N6—C611.296 (11)
Mo21—O442.436 (6)N6—C641.493 (11)
Mo21—O511.816 (6)N6—C651.462 (11)
Mo21—O621.666 (6)C61—C621.467 (12)
Mo21—O632.005 (6)C62—H62A0.9900
Mo21—O681.834 (6)C62—H62B0.9900
Mo21—O742.014 (6)C62—C631.541 (12)
Mo22—O422.442 (6)C63—H63A0.9800
Mo22—O692.025 (6)C63—H63B0.9800
Mo22—O701.839 (6)C63—H63C0.9800
Mo22—O751.998 (6)C64—H64A0.9800
Mo22—O761.837 (6)C64—H64B0.9800
Mo22—O781.660 (6)C64—H64C0.9800
Mo23—O432.429 (6)C65—H65A0.9800
Mo23—O712.013 (6)C65—H65B0.9800
Mo23—O721.856 (6)C65—H65C0.9800
Mo23—O761.979 (6)O9S—H9S1.22
Mo23—O771.815 (6)O9S—C911.256 (11)
Mo23—O791.669 (6)N9—C911.295 (13)
Mo24—O442.447 (6)N9—C941.455 (15)
Mo24—O732.009 (6)N9—C951.484 (14)
Mo24—O741.833 (6)C91—C921.513 (15)
Mo24—O751.816 (6)C92—H92A0.9900
Mo24—O772.017 (6)C92—H92B0.9900
Mo24—O801.663 (5)C92—C931.473 (13)
P2—O411.541 (6)C93—H93A0.9800
P2—O421.507 (6)C93—H93B0.9800
P2—O431.537 (6)C93—H93C0.9800
P2—O441.539 (6)C94—H94A0.9800
O1S—H1S1.22C94—H94B0.9800
O1S—C111.275 (12)C94—H94C0.9800
O8S—H1S1.22C95—H95A0.9800
O8S—C811.251 (12)C95—H95B0.9800
N1—C111.308 (12)C95—H95C0.9800
N1—C141.452 (11)O10S—H10S1.22
N1—C151.489 (12)O10S—C1011.268 (11)
N8—C811.303 (12)N10—C1011.323 (12)
N8—C841.460 (13)N10—C1041.478 (11)
N8—C851.477 (12)N10—C1051.434 (11)
C11—C121.483 (14)C101—C1021.457 (13)
C12—H12A0.9900C102—H10A0.9900
C12—H12B0.9900C102—H10B0.9900
C12—C131.529 (13)C102—C1031.490 (13)
C13—H13A0.9800C103—H10C0.9800
C13—H13B0.9800C103—H10D0.9800
C13—H13C0.9800C103—H10E0.9800
C14—H14A0.9800C104—H10F0.9800
C14—H14B0.9800C104—H10G0.9800
C14—H14C0.9800C104—H10H0.9800
C15—H15A0.9800C105—H10I0.9800
C15—H15B0.9800C105—H10J0.9800
C15—H15C0.9800C105—H10K0.9800
O5—Mo1—O1170.1 (2)O75—Mo24—O73154.5 (3)
O5—Mo1—O8101.8 (3)O75—Mo24—O7498.1 (3)
O5—Mo1—O998.8 (2)O75—Mo24—O7785.0 (2)
O5—Mo1—O11103.7 (2)O77—Mo24—O4481.2 (2)
O5—Mo1—O12101.4 (3)O80—Mo24—O44168.1 (3)
O8—Mo1—O174.0 (2)O80—Mo24—O7398.8 (3)
O8—Mo1—O986.3 (2)O80—Mo24—O74102.5 (3)
O8—Mo1—O12155.2 (2)O80—Mo24—O75104.6 (3)
O9—Mo1—O172.21 (19)O80—Mo24—O77101.4 (3)
O11—Mo1—O185.8 (2)O42—P2—O41110.6 (3)
O11—Mo1—O896.9 (2)O42—P2—O43109.5 (3)
O11—Mo1—O9156.1 (2)O42—P2—O44110.4 (3)
O11—Mo1—O1286.2 (2)O43—P2—O41108.6 (3)
O12—Mo1—O181.72 (19)O43—P2—O44109.1 (3)
O12—Mo1—O981.5 (2)O44—P2—O41108.6 (3)
O6—Mo2—O1170.9 (2)Mo13—O41—Mo1488.84 (19)
O6—Mo2—O9102.8 (3)Mo15—O41—Mo1390.10 (19)
O6—Mo2—O10100.0 (2)Mo15—O41—Mo1490.19 (19)
O6—Mo2—O13102.9 (3)P2—O41—Mo13124.8 (3)
O6—Mo2—O14100.8 (3)P2—O41—Mo14125.1 (3)
O9—Mo2—O174.4 (2)P2—O41—Mo15126.5 (3)
O9—Mo2—O1086.2 (2)Mo17—O42—Mo1689.16 (19)
O9—Mo2—O14154.7 (2)Mo22—O42—Mo1689.00 (19)
O10—Mo2—O171.34 (19)Mo22—O42—Mo1789.14 (19)
O10—Mo2—O1480.7 (2)P2—O42—Mo16125.3 (3)
O13—Mo2—O186.2 (2)P2—O42—Mo17126.1 (3)
O13—Mo2—O998.1 (2)P2—O42—Mo22126.2 (3)
O13—Mo2—O10155.2 (2)Mo19—O43—Mo1889.62 (18)
O13—Mo2—O1485.6 (2)Mo19—O43—Mo2389.88 (19)
O14—Mo2—O180.9 (2)Mo23—O43—Mo1889.56 (18)
O7—Mo3—O1169.6 (2)P2—O43—Mo18125.4 (3)
O7—Mo3—O897.8 (2)P2—O43—Mo19125.9 (3)
O7—Mo3—O10103.0 (3)P2—O43—Mo23125.2 (3)
O7—Mo3—O15103.0 (3)Mo20—O44—Mo2190.00 (18)
O7—Mo3—O16100.7 (3)Mo20—O44—Mo2489.67 (19)
O8—Mo3—O172.04 (19)Mo21—O44—Mo2489.30 (18)
O10—Mo3—O174.7 (2)P2—O44—Mo20126.5 (3)
O10—Mo3—O886.0 (2)P2—O44—Mo21125.0 (3)
O10—Mo3—O16154.1 (2)P2—O44—Mo24125.0 (3)
O15—Mo3—O187.4 (2)Mo15—O48—Mo13126.3 (3)
O15—Mo3—O8156.9 (2)Mo13—O49—Mo14126.0 (3)
O15—Mo3—O1099.0 (2)Mo14—O50—Mo15125.9 (3)
O15—Mo3—O1685.6 (2)Mo21—O51—Mo13150.6 (3)
O16—Mo3—O180.1 (2)Mo13—O52—Mo16152.3 (3)
O16—Mo3—O880.6 (2)Mo17—O53—Mo14152.1 (3)
O12—Mo4—O286.2 (2)Mo14—O54—Mo18151.2 (3)
O12—Mo4—O2385.2 (2)Mo19—O55—Mo15149.3 (3)
O12—Mo4—O29155.0 (2)Mo15—O56—Mo20150.4 (3)
O17—Mo4—O2170.5 (2)Mo16—O63—Mo21151.4 (3)
O17—Mo4—O12103.1 (3)Mo17—O64—Mo16127.6 (3)
O17—Mo4—O23101.7 (3)Mo18—O65—Mo17150.8 (3)
O17—Mo4—O24102.9 (3)Mo19—O66—Mo18124.8 (3)
O17—Mo4—O2999.9 (3)Mo20—O67—Mo19151.9 (3)
O23—Mo4—O280.95 (19)Mo21—O68—Mo20127.5 (3)
O23—Mo4—O2980.8 (2)Mo16—O69—Mo22125.8 (3)
O24—Mo4—O273.5 (2)Mo22—O70—Mo17127.5 (3)
O24—Mo4—O1297.2 (2)Mo18—O71—Mo23125.7 (3)
O24—Mo4—O23154.1 (2)Mo23—O72—Mo19125.6 (3)
O24—Mo4—O2987.0 (2)Mo20—O73—Mo24127.2 (3)
O29—Mo4—O271.3 (2)Mo24—O74—Mo21126.2 (3)
O13—Mo5—O280.74 (19)Mo24—O75—Mo22151.6 (4)
O18—Mo5—O2170.7 (3)Mo22—O76—Mo23151.3 (3)
O18—Mo5—O13100.8 (2)Mo23—O77—Mo24150.7 (3)
O18—Mo5—O2499.5 (3)C11—O1S—H1S111
O18—Mo5—O25103.0 (3)C81—O8S—H1S130
O18—Mo5—O30102.4 (3)C11—N1—C14123.5 (10)
O24—Mo5—O271.7 (2)C11—N1—C15123.0 (10)
O24—Mo5—O1379.9 (2)C14—N1—C15113.5 (9)
O25—Mo5—O286.3 (2)C81—N8—C84120.2 (9)
O25—Mo5—O1384.6 (2)C81—N8—C85124.4 (10)
O25—Mo5—O24154.7 (2)C84—N8—C85115.2 (9)
O25—Mo5—O3099.0 (3)O1S—C11—N1117.1 (11)
O30—Mo5—O274.9 (2)O1S—C11—C12121.0 (10)
O30—Mo5—O13155.0 (2)N1—C11—C12121.8 (11)
O30—Mo5—O2487.2 (2)C11—C12—H12A109.5
O14—Mo6—O385.6 (2)C11—C12—H12B109.5
O14—Mo6—O2584.7 (2)C11—C12—C13110.8 (8)
O14—Mo6—O31154.1 (2)H12A—C12—H12B108.1
O19—Mo6—O3171.2 (3)C13—C12—H12A109.5
O19—Mo6—O14103.2 (3)C13—C12—H12B109.5
O19—Mo6—O25100.9 (3)C12—C13—H13A109.5
O19—Mo6—O26103.7 (3)C12—C13—H13B109.5
O19—Mo6—O31100.3 (3)C12—C13—H13C109.5
O25—Mo6—O380.4 (2)H13A—C13—H13B109.5
O25—Mo6—O3180.3 (2)H13A—C13—H13C109.5
O26—Mo6—O374.0 (2)H13B—C13—H13C109.5
O26—Mo6—O1498.3 (3)N1—C14—H14A109.5
O26—Mo6—O25153.9 (2)N1—C14—H14B109.5
O26—Mo6—O3186.6 (2)N1—C14—H14C109.5
O31—Mo6—O371.2 (2)H14A—C14—H14B109.5
O15—Mo7—O381.0 (2)H14A—C14—H14C109.5
O15—Mo7—O2680.2 (2)H14B—C14—H14C109.5
O20—Mo7—O3169.4 (3)N1—C15—H15A109.5
O20—Mo7—O1599.8 (3)N1—C15—H15B109.5
O20—Mo7—O2698.3 (3)N1—C15—H15C109.5
O20—Mo7—O27104.0 (3)H15A—C15—H15B109.5
O20—Mo7—O32103.1 (3)H15A—C15—H15C109.5
O26—Mo7—O371.3 (2)H15B—C15—H15C109.5
O27—Mo7—O386.6 (2)O8S—C81—N8118.9 (11)
O27—Mo7—O1585.2 (2)O8S—C81—C82120.8 (11)
O27—Mo7—O26155.1 (2)N8—C81—C82120.2 (11)
O27—Mo7—O3298.5 (3)C81—C82—H82A108.1
O32—Mo7—O374.7 (2)C81—C82—H82B108.1
O32—Mo7—O15155.1 (2)C81—C82—C83117.0 (11)
O32—Mo7—O2686.9 (2)H82A—C82—H82B107.3
O16—Mo8—O485.2 (2)C83—C82—H82A108.1
O16—Mo8—O2783.7 (2)C83—C82—H82B108.1
O16—Mo8—O2897.5 (2)C82—C83—H83A109.5
O16—Mo8—O33154.1 (2)C82—C83—H83B109.5
O21—Mo8—O4171.4 (2)C82—C83—H83C109.5
O21—Mo8—O16103.3 (3)H83A—C83—H83B109.5
O21—Mo8—O27101.5 (3)H83A—C83—H83C109.5
O21—Mo8—O28103.0 (3)H83B—C83—H83C109.5
O21—Mo8—O33100.3 (3)N8—C84—H84A109.5
O27—Mo8—O480.6 (2)N8—C84—H84B109.5
O28—Mo8—O474.2 (2)N8—C84—H84C109.5
O28—Mo8—O27154.5 (2)H84A—C84—H84B109.5
O28—Mo8—O3387.3 (2)H84A—C84—H84C109.5
O33—Mo8—O471.7 (2)H84B—C84—H84C109.5
O33—Mo8—O2781.3 (2)N8—C85—H85A109.5
O11—Mo9—O480.31 (19)N8—C85—H85B109.5
O22—Mo9—O4170.8 (3)N8—C85—H85C109.5
O22—Mo9—O11101.0 (2)H85A—C85—H85B109.5
O22—Mo9—O23103.3 (3)H85A—C85—H85C109.5
O22—Mo9—O2899.7 (3)H85B—C85—H85C109.5
O22—Mo9—O34103.4 (3)C21—O2S—H2S118
O23—Mo9—O485.8 (2)C111—O11S—H2S129
O23—Mo9—O1184.2 (2)C21—N2—C24116.0 (10)
O23—Mo9—O28154.1 (2)C21—N2—C25114.8 (13)
O28—Mo9—O471.4 (2)C25—N2—C24129.3 (13)
O28—Mo9—O1180.0 (2)C115—N11—C114115.7 (9)
O34—Mo9—O474.3 (2)C111—N11—C115124.6 (10)
O34—Mo9—O11154.3 (2)C111—N11—C114119.6 (9)
O34—Mo9—O2397.8 (2)N11—C115—H11A109.5
O34—Mo9—O2888.0 (2)N11—C115—H11B109.5
O29—Mo10—O274.4 (2)N11—C115—H11C109.5
O29—Mo10—O3087.2 (2)H11A—C115—H11B109.5
O29—Mo10—O36154.2 (2)H11A—C115—H11C109.5
O30—Mo10—O271.5 (2)H11B—C115—H11C109.5
O35—Mo10—O286.4 (2)O2S—C21—N2118.4 (11)
O35—Mo10—O2997.2 (2)O2S—C21—C22122.0 (14)
O35—Mo10—O30155.4 (2)N2—C21—C22119.5 (14)
O35—Mo10—O3685.5 (2)C21—C22—H22A107.6
O36—Mo10—O280.2 (2)C21—C22—H22B107.6
O36—Mo10—O3080.4 (2)C21—C22—C23118.7 (11)
O38—Mo10—O2170.2 (2)H22A—C22—H22B107.1
O38—Mo10—O29103.5 (3)C23—C22—H22A107.6
O38—Mo10—O3099.0 (3)C23—C22—H22B107.6
O38—Mo10—O35103.4 (3)C22—C23—H23A109.5
O38—Mo10—O36100.8 (3)C22—C23—H23B109.5
O31—Mo11—O373.9 (2)C22—C23—H23C109.5
O31—Mo11—O3287.8 (3)H23A—C23—H23B109.5
O31—Mo11—O37154.1 (2)H23A—C23—H23C109.5
O32—Mo11—O371.4 (2)H23B—C23—H23C109.5
O32—Mo11—O3780.0 (2)N2—C24—H24A109.5
O36—Mo11—O386.1 (2)N2—C24—H24B109.5
O36—Mo11—O3198.1 (3)N2—C24—H24C109.5
O36—Mo11—O32154.2 (2)H24A—C24—H24B109.5
O36—Mo11—O3784.2 (2)H24A—C24—H24C109.5
O37—Mo11—O380.5 (2)H24B—C24—H24C109.5
O39—Mo11—O3170.4 (3)N2—C25—H25A109.5
O39—Mo11—O31104.0 (3)N2—C25—H25B109.5
O39—Mo11—O3299.3 (3)N2—C25—H25C109.5
O39—Mo11—O36103.5 (3)H25A—C25—H25B109.5
O39—Mo11—O37100.5 (3)H25A—C25—H25C109.5
O33—Mo12—O473.7 (2)H25B—C25—H25C109.5
O33—Mo12—O3485.8 (2)O11S—C111—N11115.4 (9)
O33—Mo12—O35154.5 (2)O11S—C111—C112127.5 (10)
O34—Mo12—O471.45 (19)N11—C111—C112116.9 (10)
O35—Mo12—O481.57 (19)C111—C112—H11D109.0
O35—Mo12—O3480.5 (2)C111—C112—H11E109.0
O37—Mo12—O486.9 (2)H11D—C112—H11E107.8
O37—Mo12—O3398.7 (3)C113—C112—C111113.0 (11)
O37—Mo12—O34155.8 (2)C113—C112—H11D109.0
O37—Mo12—O3585.8 (2)C113—C112—H11E109.0
O40—Mo12—O4168.4 (2)C112—C113—H11F109.5
O40—Mo12—O33102.5 (3)C112—C113—H11G109.5
O40—Mo12—O3497.6 (2)C112—C113—H11H109.5
O40—Mo12—O35100.6 (2)H11F—C113—H11G109.5
O40—Mo12—O37104.5 (3)H11F—C113—H11H109.5
O1—P1—O3109.3 (3)H11G—C113—H11H109.5
O2—P1—O1110.2 (3)N11—C114—H11I109.5
O2—P1—O3108.4 (3)N11—C114—H11J109.5
O4—P1—O1109.3 (3)N11—C114—H11K109.5
O4—P1—O2110.0 (3)H11I—C114—H11J109.5
O4—P1—O3109.7 (3)H11I—C114—H11K109.5
Mo1—O1—Mo288.77 (17)H11J—C114—H11K109.5
Mo3—O1—Mo190.90 (17)C31—O3S—H3S115
Mo3—O1—Mo289.38 (17)C71—O7S—H3S116
P1—O1—Mo1125.6 (3)C31—N3—C34121.9 (9)
P1—O1—Mo2125.3 (3)C31—N3—C35124.1 (9)
P1—O1—Mo3125.6 (3)C34—N3—C35114.0 (8)
Mo5—O2—Mo489.02 (17)C71—N7—C74119.6 (8)
Mo5—O2—Mo1089.20 (17)C71—N7—C75125.3 (8)
Mo10—O2—Mo488.81 (18)C75—N7—C74115.1 (8)
P1—O2—Mo4124.9 (3)O3S—C31—N3118.5 (9)
P1—O2—Mo5126.7 (3)O3S—C31—C32118.6 (9)
P1—O2—Mo10126.3 (3)N3—C31—C32122.9 (9)
Mo6—O3—Mo1188.89 (18)C31—C32—H32A109.4
Mo7—O3—Mo689.51 (18)C31—C32—H32B109.4
Mo7—O3—Mo1188.87 (17)C31—C32—C33111.2 (8)
P1—O3—Mo6126.1 (3)H32A—C32—H32B108.0
P1—O3—Mo7125.9 (3)C33—C32—H32A109.4
P1—O3—Mo11125.8 (3)C33—C32—H32B109.4
Mo8—O4—Mo989.04 (17)C32—C33—H33A109.5
Mo8—O4—Mo1289.36 (17)C32—C33—H33B109.5
Mo12—O4—Mo989.25 (17)C32—C33—H33C109.5
P1—O4—Mo8126.1 (3)H33A—C33—H33B109.5
P1—O4—Mo9125.8 (3)H33A—C33—H33C109.5
P1—O4—Mo12125.5 (3)H33B—C33—H33C109.5
Mo1—O8—Mo3123.0 (3)N3—C34—H34A109.5
Mo2—O9—Mo1124.6 (3)N3—C34—H34B109.5
Mo3—O10—Mo2124.6 (3)N3—C34—H34C109.5
Mo1—O11—Mo9151.8 (3)H34A—C34—H34B109.5
Mo4—O12—Mo1151.0 (3)H34A—C34—H34C109.5
Mo2—O13—Mo5151.2 (3)H34B—C34—H34C109.5
Mo6—O14—Mo2151.9 (3)N3—C35—H35A109.5
Mo3—O15—Mo7150.4 (3)N3—C35—H35B109.5
Mo8—O16—Mo3153.1 (3)N3—C35—H35C109.5
Mo9—O23—Mo4152.7 (3)H35A—C35—H35B109.5
Mo4—O24—Mo5125.8 (3)H35A—C35—H35C109.5
Mo5—O25—Mo6153.0 (3)H35B—C35—H35C109.5
Mo6—O26—Mo7125.2 (3)O7S—C71—N7120.2 (9)
Mo7—O27—Mo8152.4 (3)O7S—C71—C72118.9 (9)
Mo8—O28—Mo9125.2 (3)N7—C71—C72120.7 (9)
Mo10—O29—Mo4125.5 (3)C71—C72—H72A109.5
Mo5—O30—Mo10124.4 (3)C71—C72—H72B109.5
Mo11—O31—Mo6125.9 (3)C71—C72—C73110.8 (8)
Mo7—O32—Mo11125.0 (3)H72A—C72—H72B108.1
Mo12—O33—Mo8125.3 (3)C73—C72—H72A109.5
Mo9—O34—Mo12124.9 (3)C73—C72—H72B109.5
Mo10—O35—Mo12150.9 (3)C72—C73—H73A109.5
Mo11—O36—Mo10152.7 (3)C72—C73—H73B109.5
Mo12—O37—Mo11151.3 (3)C72—C73—H73C109.5
O45—Mo13—O41168.9 (3)H73A—C73—H73B109.5
O45—Mo13—O4899.4 (3)H73A—C73—H73C109.5
O45—Mo13—O49102.0 (3)H73B—C73—H73C109.5
O45—Mo13—O51101.3 (3)N7—C74—H74A109.5
O45—Mo13—O52104.4 (3)N7—C74—H74B109.5
O48—Mo13—O4170.3 (2)N7—C74—H74C109.5
O48—Mo13—O5180.5 (2)H74A—C74—H74B109.5
O49—Mo13—O4174.1 (2)H74A—C74—H74C109.5
O49—Mo13—O4887.5 (2)H74B—C74—H74C109.5
O49—Mo13—O51155.3 (2)N7—C75—H75A109.5
O51—Mo13—O4181.5 (2)N7—C75—H75B109.5
O52—Mo13—O4186.5 (2)N7—C75—H75C109.5
O52—Mo13—O48154.1 (3)H75A—C75—H75B109.5
O52—Mo13—O4997.3 (3)H75A—C75—H75C109.5
O52—Mo13—O5185.0 (2)H75B—C75—H75C109.5
O46—Mo14—O41169.3 (3)C41—O4S—H4S128
O46—Mo14—O4999.4 (3)C51—O5S—H4S112
O46—Mo14—O50102.6 (3)C41—N4—C44120.3 (10)
O46—Mo14—O53101.9 (3)C41—N4—C45123.5 (10)
O46—Mo14—O54103.6 (3)C45—N4—C44116.2 (9)
O49—Mo14—O4171.0 (2)C51—N5—C54123.9 (9)
O50—Mo14—O4172.8 (2)C51—N5—C55119.0 (9)
O50—Mo14—O4987.1 (2)C55—N5—C54116.5 (8)
O50—Mo14—O53153.9 (3)O4S—C41—N4119.1 (10)
O53—Mo14—O4181.5 (2)O4S—C41—C42121.3 (9)
O53—Mo14—O4980.2 (2)N4—C41—C42119.6 (10)
O54—Mo14—O4186.8 (2)C41—C42—H42A108.9
O54—Mo14—O49154.7 (3)C41—C42—H42B108.9
O54—Mo14—O5098.1 (3)H42A—C42—H42B107.7
O54—Mo14—O5384.8 (2)C43—C42—C41113.6 (8)
O47—Mo15—O41168.6 (3)C43—C42—H42A108.9
O47—Mo15—O48102.0 (3)C43—C42—H42B108.9
O47—Mo15—O5098.5 (3)C42—C43—H43A109.5
O47—Mo15—O55101.0 (3)C42—C43—H43B109.5
O47—Mo15—O56103.3 (3)C42—C43—H43C109.5
O48—Mo15—O4173.3 (2)H43A—C43—H43B109.5
O48—Mo15—O5085.8 (2)H43A—C43—H43C109.5
O48—Mo15—O55154.8 (3)H43B—C43—H43C109.5
O50—Mo15—O4171.1 (2)N4—C44—H44A109.5
O55—Mo15—O4182.2 (2)N4—C44—H44B109.5
O55—Mo15—O5080.6 (2)N4—C44—H44C109.5
O56—Mo15—O4187.7 (2)H44A—C44—H44B109.5
O56—Mo15—O4898.4 (3)H44A—C44—H44C109.5
O56—Mo15—O50156.3 (3)H44B—C44—H44C109.5
O56—Mo15—O5586.3 (2)N4—C45—H45A109.5
O52—Mo16—O4280.4 (2)N4—C45—H45B109.5
O52—Mo16—O6480.3 (2)N4—C45—H45C109.5
O57—Mo16—O42168.7 (2)H45A—C45—H45B109.5
O57—Mo16—O52102.0 (3)H45A—C45—H45C109.5
O57—Mo16—O63104.4 (3)H45B—C45—H45C109.5
O57—Mo16—O6499.1 (3)O5S—C51—C52117.6 (9)
O57—Mo16—O69102.4 (3)N5—C51—O5S119.8 (10)
O63—Mo16—O4286.7 (2)N5—C51—C52122.3 (10)
O63—Mo16—O5285.5 (2)C51—C52—H52A110.6
O63—Mo16—O64154.6 (3)C51—C52—H52B110.6
O63—Mo16—O6997.7 (3)H52A—C52—H52B108.8
O64—Mo16—O4270.3 (2)C53—C52—C51105.6 (10)
O69—Mo16—O4273.8 (2)C53—C52—H52A110.6
O69—Mo16—O52153.7 (3)C53—C52—H52B110.6
O69—Mo16—O6486.4 (2)C52—C53—H53A109.5
O53—Mo17—O4286.1 (2)C52—C53—H53B109.5
O53—Mo17—O6584.9 (2)C52—C53—H53C109.5
O53—Mo17—O70154.1 (3)H53A—C53—H53B109.5
O58—Mo17—O42170.1 (3)H53A—C53—H53C109.5
O58—Mo17—O53103.5 (3)H53B—C53—H53C109.5
O58—Mo17—O64103.1 (3)N5—C54—H54A109.5
O58—Mo17—O65101.5 (3)N5—C54—H54B109.5
O58—Mo17—O70100.5 (3)N5—C54—H54C109.5
O64—Mo17—O4273.0 (2)H54A—C54—H54B109.5
O64—Mo17—O5397.7 (3)H54A—C54—H54C109.5
O64—Mo17—O65153.9 (2)H54B—C54—H54C109.5
O64—Mo17—O7086.0 (2)N5—C55—H55A109.5
O65—Mo17—O4281.3 (2)N5—C55—H55B109.5
O70—Mo17—O4270.4 (2)N5—C55—H55C109.5
O70—Mo17—O6581.0 (2)H55A—C55—H55B109.5
O54—Mo18—O4381.7 (2)H55A—C55—H55C109.5
O54—Mo18—O6680.8 (2)H55B—C55—H55C109.5
O59—Mo18—O43169.6 (2)C61—O6S—H6S109.5
O59—Mo18—O54101.1 (3)C61—N6—C64123.6 (8)
O59—Mo18—O65103.0 (3)C61—N6—C65122.9 (8)
O59—Mo18—O6699.4 (3)C65—N6—C64113.5 (8)
O59—Mo18—O71102.5 (3)O6S—C61—C62120.6 (8)
O65—Mo18—O4387.1 (2)N6—C61—O6S115.7 (9)
O65—Mo18—O5485.6 (3)N6—C61—C62123.7 (9)
O65—Mo18—O66155.7 (2)C61—C62—H62A109.2
O65—Mo18—O7197.7 (3)C61—C62—H62B109.2
O66—Mo18—O4371.0 (2)C61—C62—C63112.2 (8)
O71—Mo18—O4373.4 (2)H62A—C62—H62B107.9
O71—Mo18—O54154.7 (3)C63—C62—H62A109.2
O71—Mo18—O6686.5 (2)C63—C62—H62B109.2
O55—Mo19—O4387.9 (2)C62—C63—H63A109.5
O55—Mo19—O6698.0 (3)C62—C63—H63B109.5
O55—Mo19—O6785.4 (2)C62—C63—H63C109.5
O55—Mo19—O72156.4 (2)H63A—C63—H63B109.5
O60—Mo19—O43170.0 (3)H63A—C63—H63C109.5
O60—Mo19—O55102.0 (3)H63B—C63—H63C109.5
O60—Mo19—O66102.6 (3)N6—C64—H64A109.5
O60—Mo19—O67100.2 (3)N6—C64—H64B109.5
O60—Mo19—O7299.2 (3)N6—C64—H64C109.5
O66—Mo19—O4374.5 (2)H64A—C64—H64B109.5
O66—Mo19—O67155.7 (3)H64A—C64—H64C109.5
O66—Mo19—O7287.1 (2)H64B—C64—H64C109.5
O67—Mo19—O4381.6 (2)N6—C65—H65A109.5
O72—Mo19—O4371.2 (2)N6—C65—H65B109.5
O72—Mo19—O6780.9 (2)N6—C65—H65C109.5
O56—Mo20—O4481.5 (2)H65A—C65—H65B109.5
O56—Mo20—O6880.0 (2)H65A—C65—H65C109.5
O61—Mo20—O44169.8 (3)H65B—C65—H65C109.5
O61—Mo20—O56102.0 (3)C91—O9S—H9S120
O61—Mo20—O67103.4 (3)C91—N9—C94119.5 (11)
O61—Mo20—O68100.9 (3)C91—N9—C95124.6 (12)
O61—Mo20—O73102.3 (3)C94—N9—C95115.9 (11)
O67—Mo20—O4486.4 (2)O9S—C91—N9119.1 (11)
O67—Mo20—O5684.8 (2)O9S—C91—C92118.6 (11)
O67—Mo20—O68153.5 (3)N9—C91—C92122.3 (11)
O67—Mo20—O7398.3 (3)C91—C92—H92A108.8
O68—Mo20—O4470.0 (2)C91—C92—H92B108.8
O73—Mo20—O4473.1 (2)H92A—C92—H92B107.7
O73—Mo20—O56154.1 (3)C93—C92—C91113.6 (9)
O73—Mo20—O6886.6 (3)C93—C92—H92A108.8
O51—Mo21—O4487.2 (2)C93—C92—H92B108.8
O51—Mo21—O6385.0 (2)C92—C93—H93A109.5
O51—Mo21—O6897.5 (3)C92—C93—H93B109.5
O51—Mo21—O74155.5 (3)C92—C93—H93C109.5
O62—Mo21—O44169.7 (3)H93A—C93—H93B109.5
O62—Mo21—O51102.4 (3)H93A—C93—H93C109.5
O62—Mo21—O63102.3 (3)H93B—C93—H93C109.5
O62—Mo21—O68102.3 (3)N9—C94—H94A109.5
O62—Mo21—O74100.3 (3)N9—C94—H94B109.5
O63—Mo21—O4482.0 (2)N9—C94—H94C109.5
O63—Mo21—O7481.1 (2)H94A—C94—H94B109.5
O68—Mo21—O4472.4 (2)H94A—C94—H94C109.5
O68—Mo21—O63154.1 (3)H94B—C94—H94C109.5
O68—Mo21—O7486.6 (3)N9—C95—H95A109.5
O74—Mo21—O4471.0 (2)N9—C95—H95B109.5
O69—Mo22—O4271.3 (2)N9—C95—H95C109.5
O70—Mo22—O4272.9 (2)H95A—C95—H95B109.5
O70—Mo22—O6986.6 (2)H95A—C95—H95C109.5
O70—Mo22—O75154.1 (3)H95B—C95—H95C109.5
O75—Mo22—O4281.6 (2)C101—O10S—H10S116
O75—Mo22—O6980.9 (2)C101—N10—C104119.6 (9)
O76—Mo22—O4286.1 (2)C101—N10—C105123.0 (9)
O76—Mo22—O69154.8 (3)C105—N10—C104117.0 (9)
O76—Mo22—O7097.6 (3)O10S—C101—N10117.4 (10)
O76—Mo22—O7584.9 (2)O10S—C101—C102120.7 (9)
O78—Mo22—O42169.0 (3)N10—C101—C102121.9 (10)
O78—Mo22—O6998.5 (3)C101—C102—H10A109.3
O78—Mo22—O70102.9 (3)C101—C102—H10B109.3
O78—Mo22—O75101.4 (3)C101—C102—C103111.7 (9)
O78—Mo22—O76104.6 (3)H10A—C102—H10B107.9
O71—Mo23—O4371.3 (2)C103—C102—H10A109.3
O72—Mo23—O4373.2 (2)C103—C102—H10B109.3
O72—Mo23—O7186.5 (2)C102—C103—H10C109.5
O72—Mo23—O76154.7 (3)C102—C103—H10D109.5
O76—Mo23—O4381.9 (2)C102—C103—H10E109.5
O76—Mo23—O7181.2 (2)H10C—C103—H10D109.5
O77—Mo23—O4387.3 (2)H10C—C103—H10E109.5
O77—Mo23—O71156.1 (2)H10D—C103—H10E109.5
O77—Mo23—O7297.6 (3)N10—C104—H10F109.5
O77—Mo23—O7685.5 (2)N10—C104—H10G109.5
O79—Mo23—O43168.9 (2)N10—C104—H10H109.5
O79—Mo23—O7198.1 (3)H10F—C104—H10G109.5
O79—Mo23—O72103.5 (3)H10F—C104—H10H109.5
O79—Mo23—O76100.1 (3)H10G—C104—H10H109.5
O79—Mo23—O77103.8 (3)N10—C105—H10I109.5
O73—Mo24—O4470.0 (2)N10—C105—H10J109.5
O73—Mo24—O7780.4 (2)N10—C105—H10K109.5
O74—Mo24—O4473.5 (2)H10I—C105—H10J109.5
O74—Mo24—O7386.6 (3)H10I—C105—H10K109.5
O74—Mo24—O77154.2 (3)H10J—C105—H10K109.5
O75—Mo24—O4487.2 (2)
O1—Mo1—O8—Mo3−2.5 (3)O43—Mo18—O66—Mo19−1.9 (3)
O1—Mo1—O9—Mo20.1 (3)O43—Mo18—O71—Mo231.4 (3)
O1—Mo1—O11—Mo953.7 (6)O43—Mo19—O55—Mo15−48.9 (6)
O1—Mo1—O12—Mo4−57.3 (6)O43—Mo19—O66—Mo181.9 (3)
O1—Mo2—O9—Mo1−0.1 (3)O43—Mo19—O67—Mo2055.1 (7)
O1—Mo2—O10—Mo30.4 (3)O43—Mo19—O72—Mo23−2.2 (3)
O1—Mo2—O13—Mo553.0 (6)O43—Mo23—O71—Mo18−1.4 (3)
O1—Mo2—O14—Mo6−58.5 (7)O43—Mo23—O72—Mo192.2 (3)
O1—Mo3—O8—Mo12.5 (3)O43—Mo23—O76—Mo2255.2 (7)
O1—Mo3—O10—Mo2−0.4 (3)O43—Mo23—O77—Mo24−50.6 (7)
O1—Mo3—O15—Mo750.6 (6)O43—P2—O41—Mo13−173.0 (3)
O1—Mo3—O16—Mo8−58.5 (7)O43—P2—O41—Mo14−55.7 (5)
O1—P1—O2—Mo454.3 (4)O43—P2—O41—Mo1565.9 (4)
O1—P1—O2—Mo5−65.3 (4)O43—P2—O42—Mo16−174.3 (3)
O1—P1—O2—Mo10173.0 (3)O43—P2—O42—Mo1766.0 (5)
O1—P1—O3—Mo654.1 (4)O43—P2—O42—Mo22−54.8 (5)
O1—P1—O3—Mo7−66.8 (4)O43—P2—O44—Mo20−53.0 (5)
O1—P1—O3—Mo11173.7 (3)O43—P2—O44—Mo21−174.3 (3)
O1—P1—O4—Mo853.6 (4)O43—P2—O44—Mo2467.6 (4)
O1—P1—O4—Mo9−66.5 (4)O44—Mo20—O56—Mo1554.4 (7)
O1—P1—O4—Mo12173.9 (3)O44—Mo20—O67—Mo19−49.7 (7)
O2—Mo4—O12—Mo152.7 (6)O44—Mo20—O68—Mo21−3.0 (3)
O2—Mo4—O23—Mo9−56.2 (6)O44—Mo20—O73—Mo242.2 (3)
O2—Mo4—O24—Mo5−2.5 (3)O44—Mo21—O51—Mo13−49.7 (7)
O2—Mo4—O29—Mo102.4 (3)O44—Mo21—O63—Mo1655.1 (7)
O2—Mo5—O13—Mo2−57.8 (6)O44—Mo21—O68—Mo202.9 (3)
O2—Mo5—O24—Mo42.6 (3)O44—Mo21—O74—Mo24−1.6 (3)
O2—Mo5—O25—Mo650.1 (7)O44—Mo24—O73—Mo20−2.3 (3)
O2—Mo5—O30—Mo10−2.6 (3)O44—Mo24—O74—Mo211.5 (3)
O2—Mo10—O29—Mo4−2.4 (3)O44—Mo24—O75—Mo22−49.2 (7)
O2—Mo10—O30—Mo52.6 (3)O44—Mo24—O77—Mo2355.7 (7)
O2—Mo10—O35—Mo1251.5 (6)O44—P2—O41—Mo1368.4 (4)
O2—Mo10—O36—Mo11−56.7 (7)O44—P2—O41—Mo14−174.3 (3)
O2—P1—O1—Mo1−65.6 (4)O44—P2—O41—Mo15−52.6 (5)
O2—P1—O1—Mo252.7 (4)O44—P2—O42—Mo16−54.1 (5)
O2—P1—O1—Mo3172.1 (3)O44—P2—O42—Mo17−173.8 (3)
O2—P1—O3—Mo6−66.1 (4)O44—P2—O42—Mo2265.4 (5)
O2—P1—O3—Mo7173.0 (3)O44—P2—O43—Mo18−174.5 (3)
O2—P1—O3—Mo1153.6 (4)O44—P2—O43—Mo1965.2 (5)
O2—P1—O4—Mo8174.8 (3)O44—P2—O43—Mo23−55.3 (5)
O2—P1—O4—Mo954.7 (4)O45—Mo13—O41—Mo1468.8 (13)
O2—P1—O4—Mo12−65.0 (4)O45—Mo13—O41—Mo15−21.4 (14)
O3—Mo6—O14—Mo253.0 (7)O45—Mo13—O41—P2−157.8 (11)
O3—Mo6—O25—Mo5−55.1 (7)O45—Mo13—O48—Mo15173.7 (4)
O3—Mo6—O26—Mo7−1.9 (3)O45—Mo13—O49—Mo14−166.8 (4)
O3—Mo6—O31—Mo112.9 (3)O45—Mo13—O51—Mo21−136.0 (7)
O3—Mo7—O15—Mo3−56.1 (6)O45—Mo13—O52—Mo16128.7 (7)
O3—Mo7—O26—Mo61.9 (3)O46—Mo14—O41—Mo13−25.6 (15)
O3—Mo7—O27—Mo849.8 (7)O46—Mo14—O41—Mo1564.5 (15)
O3—Mo7—O32—Mo11−2.8 (3)O46—Mo14—O41—P2−158.7 (13)
O3—Mo11—O31—Mo6−2.8 (3)O46—Mo14—O49—Mo13172.5 (4)
O3—Mo11—O32—Mo72.9 (3)O46—Mo14—O50—Mo15−168.2 (4)
O3—Mo11—O36—Mo1051.2 (7)O46—Mo14—O53—Mo17−134.5 (7)
O3—Mo11—O37—Mo12−56.2 (7)O46—Mo14—O54—Mo18132.6 (7)
O3—P1—O1—Mo1175.4 (3)O47—Mo15—O41—Mo1365.5 (13)
O3—P1—O1—Mo2−66.3 (4)O47—Mo15—O41—Mo14−23.4 (13)
O3—P1—O1—Mo353.1 (4)O47—Mo15—O41—P2−159.3 (11)
O3—P1—O2—Mo4173.8 (3)O47—Mo15—O48—Mo13−167.3 (4)
O3—P1—O2—Mo554.3 (4)O47—Mo15—O50—Mo14173.4 (4)
O3—P1—O2—Mo10−67.5 (4)O47—Mo15—O55—Mo19−137.1 (7)
O3—P1—O4—Mo8−66.1 (4)O47—Mo15—O56—Mo20133.4 (7)
O3—P1—O4—Mo9173.8 (3)O48—Mo13—O41—Mo1491.4 (2)
O3—P1—O4—Mo1254.1 (4)O48—Mo13—O41—Mo151.2 (2)
O4—Mo8—O16—Mo352.7 (7)O48—Mo13—O41—P2−135.2 (4)
O4—Mo8—O27—Mo7−55.1 (7)O48—Mo13—O49—Mo14−67.8 (4)
O4—Mo8—O28—Mo9−3.9 (3)O48—Mo13—O51—Mo21126.2 (7)
O4—Mo8—O33—Mo121.0 (3)O48—Mo13—O52—Mo16−27.5 (11)
O4—Mo9—O11—Mo1−58.0 (6)O48—Mo15—O41—Mo13−1.3 (2)
O4—Mo9—O23—Mo450.9 (6)O48—Mo15—O41—Mo14−90.1 (2)
O4—Mo9—O28—Mo83.9 (3)O48—Mo15—O41—P2134.0 (4)
O4—Mo9—O34—Mo12−2.1 (3)O48—Mo15—O50—Mo1471.9 (4)
O4—Mo12—O33—Mo8−1.0 (3)O48—Mo15—O55—Mo1967.7 (9)
O4—Mo12—O34—Mo92.1 (3)O48—Mo15—O56—Mo20−122.1 (7)
O4—Mo12—O35—Mo10−57.2 (6)O49—Mo13—O41—Mo14−1.7 (2)
O4—Mo12—O37—Mo1151.2 (7)O49—Mo13—O41—Mo15−91.8 (2)
O4—P1—O1—Mo155.4 (4)O49—Mo13—O41—P2131.7 (4)
O4—P1—O1—Mo2173.7 (3)O49—Mo13—O48—Mo1572.0 (4)
O4—P1—O1—Mo3−66.9 (4)O49—Mo13—O51—Mo2164.2 (10)
O4—P1—O2—Mo4−66.3 (4)O49—Mo13—O52—Mo16−126.9 (7)
O4—P1—O2—Mo5174.2 (3)O49—Mo14—O41—Mo131.5 (2)
O4—P1—O2—Mo1052.4 (4)O49—Mo14—O41—Mo1591.6 (2)
O4—P1—O3—Mo6173.9 (3)O49—Mo14—O41—P2−131.6 (5)
O4—P1—O3—Mo753.0 (4)O49—Mo14—O50—Mo15−69.2 (4)
O4—P1—O3—Mo11−66.5 (4)O49—Mo14—O53—Mo17127.9 (7)
O5—Mo1—O8—Mo3168.3 (3)O49—Mo14—O54—Mo18−21.9 (12)
O5—Mo1—O9—Mo2−175.6 (3)O50—Mo14—O41—Mo13−91.3 (2)
O5—Mo1—O11—Mo9−129.0 (6)O50—Mo14—O41—Mo15−1.2 (2)
O5—Mo1—O12—Mo4132.3 (6)O50—Mo14—O41—P2135.6 (5)
O6—Mo2—O9—Mo1170.9 (3)O50—Mo14—O49—Mo1370.3 (4)
O6—Mo2—O10—Mo3−176.8 (3)O50—Mo14—O53—Mo1766.1 (10)
O6—Mo2—O13—Mo5−128.2 (6)O50—Mo14—O54—Mo18−122.3 (7)
O6—Mo2—O14—Mo6130.7 (7)O50—Mo15—O41—Mo1390.0 (2)
O7—Mo3—O1—Mo110.5 (14)O50—Mo15—O41—Mo141.1 (2)
O7—Mo3—O1—Mo2−78.3 (13)O50—Mo15—O41—P2−134.8 (4)
O7—Mo3—O1—P1147.1 (12)O50—Mo15—O48—Mo13−69.5 (4)
O7—Mo3—O8—Mo1−175.3 (3)O50—Mo15—O55—Mo19126.0 (7)
O7—Mo3—O10—Mo2169.2 (3)O50—Mo15—O56—Mo20−23.4 (12)
O7—Mo3—O15—Mo7−129.6 (6)O51—Mo13—O41—Mo14174.3 (2)
O7—Mo3—O16—Mo8132.0 (7)O51—Mo13—O41—Mo1584.1 (2)
O8—Mo1—O1—Mo291.1 (2)O51—Mo13—O41—P2−52.3 (4)
O8—Mo1—O1—Mo31.77 (18)O51—Mo13—O48—Mo15−86.3 (4)
O8—Mo1—O1—P1−134.8 (4)O51—Mo13—O49—Mo14−7.1 (8)
O8—Mo1—O9—Mo2−74.3 (3)O51—Mo13—O52—Mo1628.4 (7)
O8—Mo1—O11—Mo9127.0 (6)O51—Mo21—O44—Mo20−100.7 (2)
O8—Mo1—O12—Mo4−69.1 (9)O51—Mo21—O44—Mo24169.6 (2)
O8—Mo3—O1—Mo1−1.66 (17)O51—Mo21—O44—P235.9 (4)
O8—Mo3—O1—Mo2−90.4 (2)O51—Mo21—O63—Mo16−32.8 (7)
O8—Mo3—O1—P1134.9 (4)O51—Mo21—O68—Mo2087.5 (4)
O8—Mo3—O10—Mo272.1 (3)O51—Mo21—O74—Mo24−29.9 (9)
O8—Mo3—O15—Mo723.8 (11)O52—Mo13—O41—Mo14−100.3 (2)
O8—Mo3—O16—Mo8−131.8 (7)O52—Mo13—O41—Mo15169.5 (2)
O9—Mo1—O1—Mo2−0.06 (18)O52—Mo13—O41—P233.1 (4)
O9—Mo1—O1—Mo3−89.4 (2)O52—Mo13—O48—Mo15−29.6 (8)
O9—Mo1—O1—P1134.0 (4)O52—Mo13—O49—Mo1486.7 (4)
O9—Mo1—O8—Mo370.1 (3)O52—Mo13—O51—Mo21−32.4 (7)
O9—Mo1—O11—Mo930.7 (11)O52—Mo16—O42—Mo1784.3 (2)
O9—Mo1—O12—Mo4−130.4 (7)O52—Mo16—O42—Mo22173.4 (2)
O9—Mo2—O1—Mo10.06 (19)O52—Mo16—O42—P2−51.2 (4)
O9—Mo2—O1—Mo391.0 (2)O52—Mo16—O63—Mo2130.5 (7)
O9—Mo2—O1—P1−134.2 (4)O52—Mo16—O64—Mo17−85.3 (4)
O9—Mo2—O10—Mo3−74.4 (3)O52—Mo16—O69—Mo22−8.7 (8)
O9—Mo2—O13—Mo5126.7 (6)O53—Mo14—O41—Mo1384.0 (2)
O9—Mo2—O14—Mo6−71.2 (9)O53—Mo14—O41—Mo15174.1 (2)
O10—Mo2—O1—Mo1−91.2 (2)O53—Mo14—O41—P2−49.1 (4)
O10—Mo2—O1—Mo3−0.25 (17)O53—Mo14—O49—Mo13−86.9 (4)
O10—Mo2—O1—P1134.6 (4)O53—Mo14—O50—Mo15−8.8 (8)
O10—Mo2—O9—Mo171.6 (3)O53—Mo14—O54—Mo1831.6 (8)
O10—Mo2—O13—Mo528.3 (10)O53—Mo17—O42—Mo16−100.6 (2)
O10—Mo2—O14—Mo6−130.9 (7)O53—Mo17—O42—Mo22170.4 (2)
O10—Mo3—O1—Mo189.0 (2)O53—Mo17—O42—P234.2 (4)
O10—Mo3—O1—Mo20.27 (19)O53—Mo17—O64—Mo1685.6 (4)
O10—Mo3—O1—P1−134.4 (4)O53—Mo17—O65—Mo18−31.5 (7)
O10—Mo3—O8—Mo1−72.6 (3)O53—Mo17—O70—Mo22−28.5 (8)
O10—Mo3—O15—Mo7124.6 (6)O54—Mo14—O41—Mo13169.1 (2)
O10—Mo3—O16—Mo8−72.0 (9)O54—Mo14—O41—Mo15−100.8 (2)
O11—Mo1—O1—Mo2−170.5 (2)O54—Mo14—O41—P236.0 (4)
O11—Mo1—O1—Mo3100.2 (2)O54—Mo14—O49—Mo13−32.6 (8)
O11—Mo1—O1—P1−36.4 (4)O54—Mo14—O50—Mo1585.9 (4)
O11—Mo1—O8—Mo3−86.1 (3)O54—Mo14—O53—Mo17−31.7 (7)
O11—Mo1—O9—Mo224.3 (8)O54—Mo18—O43—Mo1984.3 (2)
O11—Mo1—O12—Mo429.0 (6)O54—Mo18—O43—Mo23174.2 (2)
O11—Mo9—O4—Mo8−85.04 (19)O54—Mo18—O43—P2−51.3 (4)
O11—Mo9—O4—Mo12−174.4 (2)O54—Mo18—O65—Mo1731.3 (7)
O11—Mo9—O4—P150.6 (4)O54—Mo18—O66—Mo19−86.2 (4)
O11—Mo9—O23—Mo4−29.7 (6)O54—Mo18—O71—Mo23−9.9 (8)
O11—Mo9—O28—Mo887.0 (4)O55—Mo15—O41—Mo13172.6 (2)
O11—Mo9—O34—Mo127.4 (8)O55—Mo15—O41—Mo1483.8 (2)
O12—Mo1—O1—Mo2−83.7 (2)O55—Mo15—O41—P2−52.1 (4)
O12—Mo1—O1—Mo3−173.1 (2)O55—Mo15—O48—Mo13−12.3 (8)
O12—Mo1—O1—P150.3 (4)O55—Mo15—O50—Mo14−86.8 (4)
O12—Mo1—O8—Mo39.7 (7)O55—Mo15—O56—Mo2032.9 (7)
O12—Mo1—O9—Mo284.1 (3)O55—Mo19—O43—Mo18−100.2 (2)
O12—Mo1—O11—Mo9−28.3 (6)O55—Mo19—O43—Mo23170.2 (2)
O12—Mo4—O2—Mo5100.3 (2)O55—Mo19—O43—P235.0 (4)
O12—Mo4—O2—Mo10−170.5 (2)O55—Mo19—O66—Mo1887.5 (4)
O12—Mo4—O2—P1−35.4 (4)O55—Mo19—O67—Mo20−33.5 (7)
O12—Mo4—O23—Mo930.7 (6)O55—Mo19—O72—Mo23−31.1 (8)
O12—Mo4—O24—Mo5−86.4 (4)O56—Mo15—O41—Mo13−100.8 (2)
O12—Mo4—O29—Mo1029.3 (8)O56—Mo15—O41—Mo14170.4 (2)
O13—Mo2—O1—Mo199.5 (2)O56—Mo15—O41—P234.5 (4)
O13—Mo2—O1—Mo3−169.6 (2)O56—Mo15—O48—Mo1387.0 (4)
O13—Mo2—O1—P1−34.7 (4)O56—Mo15—O50—Mo14−29.5 (9)
O13—Mo2—O9—Mo1−83.8 (3)O56—Mo15—O55—Mo19−34.2 (7)
O13—Mo2—O10—Mo326.5 (7)O56—Mo20—O44—Mo2184.2 (2)
O13—Mo2—O14—Mo628.4 (7)O56—Mo20—O44—Mo24173.5 (2)
O13—Mo5—O2—Mo4−83.9 (2)O56—Mo20—O44—P2−51.4 (4)
O13—Mo5—O2—Mo10−172.8 (2)O56—Mo20—O67—Mo1932.1 (7)
O13—Mo5—O2—P150.5 (4)O56—Mo20—O68—Mo21−87.5 (4)
O13—Mo5—O24—Mo486.0 (3)O56—Mo20—O73—Mo24−9.2 (8)
O13—Mo5—O25—Mo6−30.9 (7)O57—Mo16—O42—Mo17−18.7 (14)
O13—Mo5—O30—Mo1010.3 (8)O57—Mo16—O42—Mo2270.4 (13)
O14—Mo2—O1—Mo1−174.3 (2)O57—Mo16—O42—P2−154.2 (12)
O14—Mo2—O1—Mo3−83.4 (2)O57—Mo16—O52—Mo13−132.6 (7)
O14—Mo2—O1—P151.4 (4)O57—Mo16—O63—Mo21131.8 (7)
O14—Mo2—O9—Mo112.9 (7)O57—Mo16—O64—Mo17174.0 (4)
O14—Mo2—O10—Mo383.8 (3)O57—Mo16—O69—Mo22−166.6 (4)
O14—Mo2—O13—Mo5−28.1 (6)O58—Mo17—O53—Mo14131.4 (7)
O14—Mo6—O3—Mo7101.2 (2)O58—Mo17—O64—Mo16−168.5 (4)
O14—Mo6—O3—Mo11−170.0 (2)O58—Mo17—O65—Mo18−134.3 (7)
O14—Mo6—O3—P1−34.8 (4)O58—Mo17—O70—Mo22173.6 (4)
O14—Mo6—O25—Mo531.3 (7)O59—Mo18—O43—Mo19−22.3 (15)
O14—Mo6—O26—Mo7−84.8 (4)O59—Mo18—O43—Mo2367.6 (14)
O14—Mo6—O31—Mo1130.6 (8)O59—Mo18—O43—P2−157.9 (13)
O15—Mo3—O1—Mo1−170.9 (2)O59—Mo18—O54—Mo14−135.2 (7)
O15—Mo3—O1—Mo2100.3 (2)O59—Mo18—O65—Mo17131.7 (7)
O15—Mo3—O1—P1−34.4 (4)O59—Mo18—O66—Mo19173.9 (4)
O15—Mo3—O8—Mo130.8 (8)O59—Mo18—O71—Mo23−168.7 (4)
O15—Mo3—O10—Mo2−85.2 (3)O60—Mo19—O55—Mo15132.3 (6)
O15—Mo3—O16—Mo829.6 (7)O60—Mo19—O66—Mo18−168.2 (4)
O15—Mo7—O3—Mo6−83.8 (2)O60—Mo19—O67—Mo20−134.9 (7)
O15—Mo7—O3—Mo11−172.7 (2)O60—Mo19—O72—Mo23174.7 (4)
O15—Mo7—O3—P152.3 (4)O61—Mo20—O44—Mo21−26.4 (15)
O15—Mo7—O26—Mo685.6 (4)O61—Mo20—O44—Mo2462.9 (14)
O15—Mo7—O27—Mo8−31.4 (7)O61—Mo20—O44—P2−162.0 (12)
O15—Mo7—O32—Mo119.9 (8)O61—Mo20—O56—Mo15−135.4 (7)
O16—Mo3—O1—Mo1−84.9 (2)O61—Mo20—O67—Mo19133.2 (7)
O16—Mo3—O1—Mo2−173.7 (2)O61—Mo20—O68—Mo21172.1 (4)
O16—Mo3—O1—P151.6 (4)O61—Mo20—O73—Mo24−168.3 (4)
O16—Mo3—O8—Mo185.1 (3)O62—Mo21—O44—Mo2058.1 (14)
O16—Mo3—O10—Mo213.3 (7)O62—Mo21—O44—Mo24−31.5 (14)
O16—Mo3—O15—Mo7−29.7 (6)O62—Mo21—O44—P2−165.3 (12)
O16—Mo8—O4—Mo9101.8 (2)O62—Mo21—O51—Mo13134.1 (7)
O16—Mo8—O4—Mo12−168.9 (2)O62—Mo21—O63—Mo16−134.4 (7)
O16—Mo8—O4—P1−33.7 (4)O62—Mo21—O68—Mo20−168.0 (4)
O16—Mo8—O27—Mo731.0 (7)O62—Mo21—O74—Mo24172.9 (4)
O16—Mo8—O28—Mo9−86.7 (4)O63—Mo16—O42—Mo17170.3 (2)
O16—Mo8—O33—Mo1228.5 (8)O63—Mo16—O42—Mo22−100.6 (2)
O17—Mo4—O12—Mo1−129.4 (6)O63—Mo16—O42—P234.8 (4)
O17—Mo4—O23—Mo9133.1 (6)O63—Mo16—O52—Mo13−28.8 (8)
O17—Mo4—O24—Mo5168.4 (3)O63—Mo16—O64—Mo17−28.4 (8)
O17—Mo4—O29—Mo10−173.7 (4)O63—Mo16—O69—Mo2286.7 (4)
O18—Mo5—O13—Mo2131.6 (6)O63—Mo21—O44—Mo20173.9 (2)
O18—Mo5—O24—Mo4−174.5 (4)O63—Mo21—O44—Mo2484.2 (2)
O18—Mo5—O25—Mo6−130.8 (7)O63—Mo21—O44—P2−49.5 (4)
O18—Mo5—O30—Mo10168.3 (4)O63—Mo21—O51—Mo1332.6 (7)
O19—Mo6—O14—Mo2−127.7 (7)O63—Mo21—O68—Mo20−6.6 (9)
O19—Mo6—O25—Mo5133.8 (7)O63—Mo21—O74—Mo24−86.2 (4)
O19—Mo6—O26—Mo7169.4 (4)O64—Mo16—O42—Mo171.2 (2)
O19—Mo6—O31—Mo11−174.6 (4)O64—Mo16—O42—Mo2290.4 (2)
O20—Mo7—O3—Mo611.5 (14)O64—Mo16—O42—P2−134.2 (4)
O20—Mo7—O3—Mo11−77.4 (13)O64—Mo16—O52—Mo13130.1 (8)
O20—Mo7—O3—P1147.6 (12)O64—Mo16—O63—Mo21−25.3 (12)
O20—Mo7—O15—Mo3134.6 (7)O64—Mo16—O69—Mo22−68.1 (4)
O20—Mo7—O26—Mo6−175.8 (4)O64—Mo17—O42—Mo16−1.3 (2)
O20—Mo7—O27—Mo8−130.4 (7)O64—Mo17—O42—Mo22−90.4 (2)
O20—Mo7—O32—Mo11166.4 (4)O64—Mo17—O42—P2133.5 (4)
O21—Mo8—O16—Mo3−128.7 (7)O64—Mo17—O53—Mo14−123.1 (7)
O21—Mo8—O27—Mo7133.4 (7)O64—Mo17—O65—Mo1865.5 (10)
O21—Mo8—O28—Mo9167.7 (3)O64—Mo17—O70—Mo2270.9 (4)
O21—Mo8—O33—Mo12−175.9 (4)O65—Mo17—O42—Mo16174.0 (2)
O22—Mo9—O11—Mo1131.2 (7)O65—Mo17—O42—Mo2285.0 (2)
O22—Mo9—O23—Mo4−129.7 (6)O65—Mo17—O42—P2−51.2 (4)
O22—Mo9—O28—Mo8−173.5 (4)O65—Mo17—O53—Mo1430.8 (7)
O22—Mo9—O34—Mo12168.7 (4)O65—Mo17—O64—Mo16−8.5 (8)
O23—Mo4—O2—Mo5−174.0 (2)O65—Mo17—O70—Mo22−86.3 (4)
O23—Mo4—O2—Mo10−84.8 (2)O65—Mo18—O43—Mo19170.3 (2)
O23—Mo4—O2—P150.3 (4)O65—Mo18—O43—Mo23−99.8 (2)
O23—Mo4—O12—Mo1−28.5 (6)O65—Mo18—O43—P234.7 (4)
O23—Mo4—O24—Mo57.4 (7)O65—Mo18—O54—Mo14−32.9 (8)
O23—Mo4—O29—Mo1085.9 (4)O65—Mo18—O66—Mo19−29.2 (8)
O23—Mo9—O4—Mo8−169.9 (2)O65—Mo18—O71—Mo2386.1 (4)
O23—Mo9—O4—Mo12100.7 (2)O66—Mo18—O43—Mo191.2 (2)
O23—Mo9—O4—P1−34.2 (4)O66—Mo18—O43—Mo2391.1 (2)
O23—Mo9—O11—Mo128.7 (6)O66—Mo18—O43—P2−134.4 (4)
O23—Mo9—O28—Mo833.7 (7)O66—Mo18—O54—Mo14126.9 (8)
O23—Mo9—O34—Mo12−85.5 (4)O66—Mo18—O65—Mo17−24.9 (12)
O24—Mo4—O2—Mo51.68 (19)O66—Mo18—O71—Mo23−69.8 (4)
O24—Mo4—O2—Mo1090.9 (2)O66—Mo19—O43—Mo18−1.3 (2)
O24—Mo4—O2—P1−134.1 (4)O66—Mo19—O43—Mo23−90.9 (2)
O24—Mo4—O12—Mo1125.5 (6)O66—Mo19—O43—P2133.9 (4)
O24—Mo4—O23—Mo9−65.8 (9)O66—Mo19—O55—Mo15−123.0 (7)
O24—Mo4—O29—Mo10−71.2 (4)O66—Mo19—O67—Mo2065.9 (10)
O24—Mo5—O2—Mo4−1.54 (18)O66—Mo19—O72—Mo2372.4 (4)
O24—Mo5—O2—Mo10−90.4 (2)O67—Mo19—O43—Mo18174.1 (2)
O24—Mo5—O2—P1132.9 (4)O67—Mo19—O43—Mo2384.6 (2)
O24—Mo5—O13—Mo2−130.6 (6)O67—Mo19—O43—P2−50.6 (4)
O24—Mo5—O25—Mo621.5 (11)O67—Mo19—O55—Mo1532.8 (7)
O24—Mo5—O30—Mo1069.2 (4)O67—Mo19—O66—Mo18−9.2 (8)
O25—Mo5—O2—Mo4−169.1 (2)O67—Mo19—O72—Mo23−86.4 (4)
O25—Mo5—O2—Mo10102.1 (2)O67—Mo20—O44—Mo21169.5 (2)
O25—Mo5—O2—P1−34.7 (4)O67—Mo20—O44—Mo24−101.2 (2)
O25—Mo5—O13—Mo229.3 (6)O67—Mo20—O44—P233.9 (4)
O25—Mo5—O24—Mo432.8 (7)O67—Mo20—O56—Mo15−32.7 (7)
O25—Mo5—O30—Mo10−86.2 (4)O67—Mo20—O68—Mo21−31.4 (8)
O25—Mo6—O3—Mo7−173.5 (2)O67—Mo20—O73—Mo2485.9 (4)
O25—Mo6—O3—Mo11−84.6 (2)O68—Mo20—O44—Mo211.8 (2)
O25—Mo6—O3—P150.5 (4)O68—Mo20—O44—Mo2491.1 (2)
O25—Mo6—O14—Mo2−27.7 (7)O68—Mo20—O44—P2−133.8 (5)
O25—Mo6—O26—Mo79.9 (8)O68—Mo20—O56—Mo15125.5 (7)
O25—Mo6—O31—Mo1186.0 (4)O68—Mo20—O67—Mo19−23.0 (11)
O26—Mo6—O3—Mo71.3 (2)O68—Mo20—O73—Mo24−67.9 (4)
O26—Mo6—O3—Mo1190.2 (2)O68—Mo21—O44—Mo20−1.9 (2)
O26—Mo6—O3—P1−134.7 (4)O68—Mo21—O44—Mo24−91.6 (2)
O26—Mo6—O14—Mo2126.1 (7)O68—Mo21—O44—P2134.7 (4)
O26—Mo6—O25—Mo5−66.6 (10)O68—Mo21—O51—Mo13−121.5 (7)
O26—Mo6—O31—Mo11−71.4 (4)O68—Mo21—O63—Mo1664.2 (10)
O26—Mo7—O3—Mo6−1.15 (18)O68—Mo21—O74—Mo2470.9 (4)
O26—Mo7—O3—Mo11−90.0 (2)O69—Mo16—O42—Mo17−90.8 (2)
O26—Mo7—O3—P1134.9 (4)O69—Mo16—O42—Mo22−1.6 (2)
O26—Mo7—O15—Mo3−128.5 (7)O69—Mo16—O42—P2133.8 (4)
O26—Mo7—O27—Mo822.6 (11)O69—Mo16—O52—Mo1369.4 (10)
O26—Mo7—O32—Mo1168.6 (4)O69—Mo16—O63—Mo21−123.2 (7)
O27—Mo7—O3—Mo6−169.4 (2)O69—Mo16—O64—Mo1772.0 (4)
O27—Mo7—O3—Mo11101.7 (2)O69—Mo22—O42—Mo161.5 (2)
O27—Mo7—O3—P1−33.3 (4)O69—Mo22—O42—Mo1790.6 (2)
O27—Mo7—O15—Mo331.2 (7)O69—Mo22—O42—P2−133.3 (4)
O27—Mo7—O26—Mo630.7 (8)O69—Mo22—O70—Mo17−69.1 (4)
O27—Mo7—O32—Mo11−86.9 (4)O69—Mo22—O75—Mo24126.2 (8)
O27—Mo8—O4—Mo9−173.8 (2)O69—Mo22—O76—Mo23−24.1 (12)
O27—Mo8—O4—Mo12−84.5 (2)O70—Mo17—O42—Mo1690.5 (2)
O27—Mo8—O4—P150.8 (4)O70—Mo17—O42—Mo221.44 (19)
O27—Mo8—O16—Mo3−28.3 (7)O70—Mo17—O42—P2−134.7 (4)
O27—Mo8—O28—Mo94.5 (8)O70—Mo17—O53—Mo14−26.3 (11)
O27—Mo8—O33—Mo1283.9 (4)O70—Mo17—O64—Mo16−68.7 (4)
O28—Mo8—O4—Mo92.6 (2)O70—Mo17—O65—Mo18126.7 (7)
O28—Mo8—O4—Mo1291.8 (2)O70—Mo22—O42—Mo16−90.7 (2)
O28—Mo8—O4—P1−132.9 (4)O70—Mo22—O42—Mo17−1.5 (2)
O28—Mo8—O16—Mo3126.0 (7)O70—Mo22—O42—P2134.5 (4)
O28—Mo8—O27—Mo7−63.3 (10)O70—Mo22—O69—Mo1670.7 (4)
O28—Mo8—O33—Mo12−73.2 (4)O70—Mo22—O75—Mo2464.2 (10)
O28—Mo9—O4—Mo8−2.43 (19)O70—Mo22—O76—Mo23−122.3 (7)
O28—Mo9—O4—Mo12−91.8 (2)O71—Mo18—O43—Mo19−90.8 (2)
O28—Mo9—O4—P1133.2 (4)O71—Mo18—O43—Mo23−1.0 (2)
O28—Mo9—O11—Mo1−130.7 (7)O71—Mo18—O43—P2133.6 (4)
O28—Mo9—O23—Mo422.8 (10)O71—Mo18—O54—Mo1465.9 (11)
O28—Mo9—O34—Mo1269.2 (4)O71—Mo18—O65—Mo17−123.5 (7)
O29—Mo4—O2—Mo5−90.7 (2)O71—Mo18—O66—Mo1971.8 (4)
O29—Mo4—O2—Mo10−1.49 (19)O71—Mo23—O43—Mo180.9 (2)
O29—Mo4—O2—P1133.5 (4)O71—Mo23—O43—Mo1990.5 (2)
O29—Mo4—O12—Mo127.3 (10)O71—Mo23—O43—P2−133.8 (4)
O29—Mo4—O23—Mo9−128.6 (7)O71—Mo23—O72—Mo19−69.3 (4)
O29—Mo4—O24—Mo568.9 (3)O71—Mo23—O76—Mo22127.4 (8)
O29—Mo10—O2—Mo41.6 (2)O71—Mo23—O77—Mo24−24.8 (12)
O29—Mo10—O2—Mo590.6 (2)O72—Mo19—O43—Mo1891.0 (2)
O29—Mo10—O2—P1−132.4 (4)O72—Mo19—O43—Mo231.40 (19)
O29—Mo10—O30—Mo5−71.9 (4)O72—Mo19—O43—P2−133.8 (4)
O29—Mo10—O35—Mo12125.2 (6)O72—Mo19—O55—Mo15−21.7 (11)
O29—Mo10—O36—Mo11−66.9 (9)O72—Mo19—O66—Mo18−69.4 (4)
O30—Mo5—O2—Mo490.6 (2)O72—Mo19—O67—Mo20127.3 (8)
O30—Mo5—O2—Mo101.8 (2)O72—Mo23—O43—Mo18−91.1 (2)
O30—Mo5—O2—P1−135.0 (4)O72—Mo23—O43—Mo19−1.5 (2)
O30—Mo5—O13—Mo2−70.4 (9)O72—Mo23—O43—P2134.2 (4)
O30—Mo5—O24—Mo4−72.4 (4)O72—Mo23—O71—Mo1872.0 (4)
O30—Mo5—O25—Mo6124.2 (7)O72—Mo23—O76—Mo2265.5 (10)
O30—Mo10—O2—Mo4−90.7 (2)O72—Mo23—O77—Mo24−123.3 (7)
O30—Mo10—O2—Mo5−1.63 (19)O73—Mo20—O44—Mo21−90.8 (2)
O30—Mo10—O2—P1135.4 (4)O73—Mo20—O44—Mo24−1.5 (2)
O30—Mo10—O29—Mo469.1 (4)O73—Mo20—O44—P2133.7 (5)
O30—Mo10—O35—Mo1226.1 (10)O73—Mo20—O56—Mo1565.5 (10)
O30—Mo10—O36—Mo11−129.3 (7)O73—Mo20—O67—Mo19−122.0 (7)
O31—Mo6—O3—Mo7−90.6 (2)O73—Mo20—O68—Mo2170.2 (4)
O31—Mo6—O3—Mo11−1.7 (2)O73—Mo24—O44—Mo201.4 (2)
O31—Mo6—O3—P1133.4 (4)O73—Mo24—O44—Mo2191.4 (2)
O31—Mo6—O14—Mo226.8 (11)O73—Mo24—O44—P2−134.8 (4)
O31—Mo6—O25—Mo5−127.5 (7)O73—Mo24—O74—Mo21−68.6 (4)
O31—Mo6—O26—Mo769.6 (4)O73—Mo24—O75—Mo22−23.0 (11)
O31—Mo11—O3—Mo61.9 (2)O73—Mo24—O77—Mo23126.8 (8)
O31—Mo11—O3—Mo791.4 (2)O74—Mo21—O44—Mo2090.6 (2)
O31—Mo11—O3—P1−133.5 (4)O74—Mo21—O44—Mo240.9 (2)
O31—Mo11—O32—Mo7−70.9 (4)O74—Mo21—O44—P2−132.8 (4)
O31—Mo11—O36—Mo10124.4 (7)O74—Mo21—O51—Mo13−23.0 (12)
O31—Mo11—O37—Mo12−65.7 (10)O74—Mo21—O63—Mo16127.0 (8)
O32—Mo7—O3—Mo690.8 (2)O74—Mo21—O68—Mo20−68.2 (4)
O32—Mo7—O3—Mo111.9 (2)O74—Mo24—O44—Mo20−91.0 (2)
O32—Mo7—O3—P1−133.1 (4)O74—Mo24—O44—Mo21−1.0 (2)
O32—Mo7—O15—Mo3−68.6 (10)O74—Mo24—O44—P2132.8 (4)
O32—Mo7—O26—Mo6−72.9 (4)O74—Mo24—O73—Mo2071.4 (4)
O32—Mo7—O27—Mo8123.7 (7)O74—Mo24—O75—Mo22−122.1 (7)
O32—Mo11—O3—Mo6−91.3 (2)O74—Mo24—O77—Mo2366.0 (10)
O32—Mo11—O3—Mo7−1.8 (2)O75—Mo22—O42—Mo1684.6 (2)
O32—Mo11—O3—P1133.3 (4)O75—Mo22—O42—Mo17173.8 (2)
O32—Mo11—O31—Mo668.4 (4)O75—Mo22—O42—P2−50.1 (4)
O32—Mo11—O36—Mo1022.4 (11)O75—Mo22—O69—Mo16−86.6 (4)
O32—Mo11—O37—Mo12−128.8 (7)O75—Mo22—O70—Mo17−8.2 (8)
O33—Mo8—O4—Mo9−89.9 (2)O75—Mo22—O76—Mo2331.7 (7)
O33—Mo8—O4—Mo12−0.62 (19)O75—Mo24—O44—Mo20169.7 (2)
O33—Mo8—O4—P1134.7 (4)O75—Mo24—O44—Mo21−100.3 (2)
O33—Mo8—O16—Mo326.6 (11)O75—Mo24—O44—P233.5 (4)
O33—Mo8—O27—Mo7−127.8 (7)O75—Mo24—O73—Mo20−30.3 (8)
O33—Mo8—O28—Mo967.8 (4)O75—Mo24—O74—Mo2186.1 (4)
O33—Mo12—O4—Mo80.7 (2)O75—Mo24—O77—Mo23−32.2 (7)
O33—Mo12—O4—Mo989.7 (2)O76—Mo22—O42—Mo16170.1 (2)
O33—Mo12—O4—P1−135.1 (4)O76—Mo22—O42—Mo17−100.7 (2)
O33—Mo12—O34—Mo9−72.1 (4)O76—Mo22—O42—P235.3 (4)
O33—Mo12—O35—Mo10−71.2 (9)O76—Mo22—O69—Mo16−30.0 (8)
O33—Mo12—O37—Mo11124.2 (7)O76—Mo22—O70—Mo1785.9 (4)
O34—Mo9—O4—Mo890.8 (2)O76—Mo22—O75—Mo24−32.9 (7)
O34—Mo9—O4—Mo121.4 (2)O76—Mo23—O43—Mo1884.3 (2)
O34—Mo9—O4—P1−133.5 (4)O76—Mo23—O43—Mo19174.0 (2)
O34—Mo9—O11—Mo1−67.3 (9)O76—Mo23—O43—P2−50.3 (4)
O34—Mo9—O23—Mo4124.5 (6)O76—Mo23—O71—Mo18−85.8 (4)
O34—Mo9—O28—Mo8−70.2 (4)O76—Mo23—O72—Mo19−8.4 (8)
O34—Mo12—O4—Mo8−90.3 (2)O76—Mo23—O77—Mo2431.4 (7)
O34—Mo12—O4—Mo9−1.29 (19)O77—Mo23—O43—Mo18170.1 (2)
O34—Mo12—O4—P1133.9 (4)O77—Mo23—O43—Mo19−100.2 (2)
O34—Mo12—O33—Mo870.9 (4)O77—Mo23—O43—P235.5 (4)
O34—Mo12—O35—Mo10−129.6 (6)O77—Mo23—O71—Mo18−28.8 (8)
O34—Mo12—O37—Mo1125.0 (11)O77—Mo23—O72—Mo1987.0 (4)
O35—Mo10—O2—Mo4100.2 (2)O77—Mo23—O76—Mo22−32.6 (8)
O35—Mo10—O2—Mo5−170.8 (2)O77—Mo24—O44—Mo2084.3 (2)
O35—Mo10—O2—P1−33.8 (4)O77—Mo24—O44—Mo21174.3 (2)
O35—Mo10—O29—Mo4−86.6 (4)O77—Mo24—O44—P2−51.9 (4)
O35—Mo10—O30—Mo529.4 (8)O77—Mo24—O73—Mo20−86.3 (4)
O35—Mo10—O36—Mo1130.4 (7)O77—Mo24—O74—Mo21−9.1 (9)
O35—Mo12—O4—Mo8−173.1 (2)O77—Mo24—O75—Mo2232.2 (7)
O35—Mo12—O4—Mo9−84.1 (2)O78—Mo22—O42—Mo16−22.0 (14)
O35—Mo12—O4—P151.1 (4)O78—Mo22—O42—Mo1767.2 (14)
O35—Mo12—O33—Mo813.4 (8)O78—Mo22—O42—P2−156.7 (12)
O35—Mo12—O34—Mo986.3 (4)O78—Mo22—O69—Mo16173.2 (4)
O35—Mo12—O37—Mo11−30.5 (7)O78—Mo22—O70—Mo17−167.1 (4)
O36—Mo10—O2—Mo4−173.8 (2)O78—Mo22—O75—Mo24−136.8 (7)
O36—Mo10—O2—Mo5−84.7 (2)O78—Mo22—O76—Mo23132.2 (7)
O36—Mo10—O2—P152.3 (4)O79—Mo23—O43—Mo18−16.7 (13)
O36—Mo10—O29—Mo48.1 (8)O79—Mo23—O43—Mo1973.0 (13)
O36—Mo10—O30—Mo585.4 (4)O79—Mo23—O43—P2−151.3 (11)
O36—Mo10—O35—Mo12−29.0 (6)O79—Mo23—O71—Mo18175.2 (4)
O36—Mo11—O3—Mo6101.5 (2)O79—Mo23—O72—Mo19−166.8 (4)
O36—Mo11—O3—Mo7−169.0 (2)O79—Mo23—O76—Mo22−135.9 (8)
O36—Mo11—O3—P1−33.9 (4)O79—Mo23—O77—Mo24130.7 (7)
O36—Mo11—O31—Mo6−86.4 (4)O80—Mo24—O44—Mo20−19.2 (13)
O36—Mo11—O32—Mo733.3 (8)O80—Mo24—O44—Mo2170.8 (12)
O36—Mo11—O37—Mo1230.8 (7)O80—Mo24—O44—P2−155.4 (11)
O37—Mo11—O3—Mo6−173.8 (2)O80—Mo24—O73—Mo20173.5 (4)
O37—Mo11—O3—Mo7−84.3 (2)O80—Mo24—O74—Mo21−166.9 (4)
O37—Mo11—O3—P150.8 (4)O80—Mo24—O75—Mo22132.7 (7)
O37—Mo11—O31—Mo67.0 (8)O80—Mo24—O77—Mo23−136.1 (7)
O37—Mo11—O32—Mo786.2 (4)O1S—C11—C12—C1375.0 (13)
O37—Mo11—O36—Mo10−29.7 (7)O8S—C81—C82—C8354 (2)
O37—Mo12—O4—Mo8100.7 (2)N1—C11—C12—C13−99.8 (11)
O37—Mo12—O4—Mo9−170.3 (2)N8—C81—C82—C83−122.6 (15)
O37—Mo12—O4—P1−35.1 (4)C14—N1—C11—O1S−0.1 (15)
O37—Mo12—O33—Mo8−85.2 (4)C14—N1—C11—C12174.9 (9)
O37—Mo12—O34—Mo929.9 (8)C15—N1—C11—O1S−178.3 (9)
O37—Mo12—O35—Mo1030.3 (6)C15—N1—C11—C12−3.3 (16)
O38—Mo10—O29—Mo4167.7 (4)C84—N8—C81—O8S2.7 (16)
O38—Mo10—O30—Mo5−175.1 (4)C84—N8—C81—C82179.7 (10)
O38—Mo10—O35—Mo12−129.0 (6)C85—N8—C81—O8S177.6 (10)
O38—Mo10—O36—Mo11133.3 (7)C85—N8—C81—C82−5.5 (17)
O39—Mo11—O31—Mo6167.5 (4)O2S—C21—C22—C2385.5 (19)
O39—Mo11—O32—Mo7−174.7 (4)O11S—C111—C112—C113−3.2 (15)
O39—Mo11—O36—Mo10−129.1 (7)N2—C21—C22—C23−91.5 (18)
O39—Mo11—O37—Mo12133.5 (7)N11—C111—C112—C113−177.7 (9)
O40—Mo12—O4—Mo8−71.4 (12)C115—N11—C111—O11S177.6 (10)
O40—Mo12—O4—Mo917.6 (12)C115—N11—C111—C112−7.2 (15)
O40—Mo12—O4—P1152.8 (11)C24—N2—C21—O2S2.7 (18)
O40—Mo12—O33—Mo8167.7 (3)C24—N2—C21—C22179.8 (10)
O40—Mo12—O34—Mo9−174.1 (4)C25—N2—C21—O2S−178.5 (12)
O40—Mo12—O35—Mo10134.4 (6)C25—N2—C21—C22−1.4 (17)
O40—Mo12—O37—Mo11−130.4 (7)C114—N11—C111—O11S2.1 (14)
O41—Mo13—O48—Mo15−2.0 (3)C114—N11—C111—C112177.4 (9)
O41—Mo13—O49—Mo142.5 (3)O3S—C31—C32—C3362.5 (11)
O41—Mo13—O51—Mo2154.9 (7)O7S—C71—C72—C7383.7 (11)
O41—Mo13—O52—Mo16−53.4 (7)N3—C31—C32—C33−118.9 (10)
O41—Mo14—O49—Mo13−2.5 (3)N7—C71—C72—C73−91.6 (11)
O41—Mo14—O50—Mo151.8 (3)C34—N3—C31—O3S1.4 (13)
O41—Mo14—O53—Mo1755.9 (7)C34—N3—C31—C32−177.2 (8)
O41—Mo14—O54—Mo18−50.2 (8)C35—N3—C31—O3S178.7 (8)
O41—Mo15—O48—Mo132.0 (3)C35—N3—C31—C320.1 (14)
O41—Mo15—O50—Mo14−1.9 (3)C74—N7—C71—O7S2.3 (14)
O41—Mo15—O55—Mo1954.0 (6)C74—N7—C71—C72177.6 (8)
O41—Mo15—O56—Mo20−49.4 (7)C75—N7—C71—O7S−177.2 (9)
O41—P2—O42—Mo1666.1 (4)C75—N7—C71—C72−1.9 (14)
O41—P2—O42—Mo17−53.6 (5)O4S—C41—C42—C431.1 (14)
O41—P2—O42—Mo22−174.4 (3)O5S—C51—C52—C5390.0 (12)
O41—P2—O43—Mo1867.3 (4)N4—C41—C42—C43178.4 (9)
O41—P2—O43—Mo19−53.0 (5)N5—C51—C52—C53−96.7 (12)
O41—P2—O43—Mo23−173.5 (3)C44—N4—C41—O4S0.8 (15)
O41—P2—O44—Mo2065.2 (5)C44—N4—C41—C42−176.6 (9)
O41—P2—O44—Mo21−56.1 (5)C45—N4—C41—O4S−177.9 (10)
O41—P2—O44—Mo24−174.2 (3)C45—N4—C41—C424.6 (15)
O42—Mo16—O52—Mo1358.6 (7)C54—N5—C51—O5S175.5 (9)
O42—Mo16—O63—Mo21−50.0 (7)C54—N5—C51—C522.4 (16)
O42—Mo16—O64—Mo17−2.1 (3)C55—N5—C51—O5S5.2 (15)
O42—Mo16—O69—Mo222.4 (3)C55—N5—C51—C52−167.9 (9)
O42—Mo17—O53—Mo14−50.8 (7)O6S—C61—C62—C63−94.5 (10)
O42—Mo17—O64—Mo162.1 (3)N6—C61—C62—C6383.8 (11)
O42—Mo17—O65—Mo1855.3 (7)C64—N6—C61—O6S178.9 (8)
O42—Mo17—O70—Mo22−2.4 (3)C64—N6—C61—C620.6 (14)
O42—Mo22—O69—Mo16−2.4 (3)C65—N6—C61—O6S1.2 (13)
O42—Mo22—O70—Mo172.4 (3)C65—N6—C61—C62−177.2 (8)
O42—Mo22—O75—Mo2453.9 (7)O9S—C91—C92—C9375.1 (14)
O42—Mo22—O76—Mo23−50.2 (7)N9—C91—C92—C93−104.8 (13)
O42—P2—O41—Mo13−52.9 (5)C94—N9—C91—O9S1.1 (16)
O42—P2—O41—Mo1464.4 (5)C94—N9—C91—C92−179.0 (10)
O42—P2—O41—Mo15−173.9 (3)C95—N9—C91—O9S−176.3 (9)
O42—P2—O43—Mo18−53.5 (5)C95—N9—C91—C923.6 (17)
O42—P2—O43—Mo19−173.8 (3)O10S—C101—C102—C103−94.0 (12)
O42—P2—O43—Mo2365.7 (5)N10—C101—C102—C10384.3 (12)
O42—P2—O44—Mo20−173.4 (3)C104—N10—C101—O10S3.4 (13)
O42—P2—O44—Mo2165.3 (5)C104—N10—C101—C102−174.9 (9)
O42—P2—O44—Mo24−52.8 (5)C105—N10—C101—O10S176.2 (8)
O43—Mo18—O54—Mo1454.9 (7)C105—N10—C101—C102−2.2 (14)
O43—Mo18—O65—Mo17−50.6 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1S—H1S···O8S1.221.222.440 (10)179
O11S—H2S···O2S1.211.222.426 (11)179
O3S—H3S···O7S1.211.222.429 (9)180
O4S—H4S···O5S1.221.232.450 (10)180
O6S—H6S···O8i0.841.782.606 (8)170
O9S—H9S···O9Sii1.221.222.447 (10)180
O10S—H10S···O10Siii1.221.222.430 (13)180
Symmetry codes: (i) x, y, z+1; (ii) −x+1, −y+1, −z; (iii) −x, −y+1, −z+2.

Experimental details

Crystal data
Chemical formula(C5H12NO)6[PMo12O40]2·5C5H11NO
Mr4763.18
Crystal system, space groupTriclinic, P1
Temperature (K)100
a, b, c (Å)11.3691 (5), 23.7595 (10), 25.5382 (11)
α, β, γ (°)110.322 (1), 96.172 (1), 97.079 (1)
V (Å3)6335.5 (5)
Z2
Radiation typeMo Kα
µ (mm−1)2.42
Crystal size (mm)0.14 × 0.13 × 0.11
Data collection
DiffractometerBruker SMART APEXII CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 2008)
Tmin, Tmax0.362, 0.433
No. of measured, independent and
observed [I > 2σ(I)] reflections		92777, 29585, 15934
Rint0.127
(sin θ/λ)max (Å−1)0.654
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.055, 0.091, 0.94
No. of reflections29585
No. of parameters1678
No. of restraints177
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å−3)2.17, −1.61

Computer programs: APEX2 (Bruker, 2009), SAINT (Bruker, 2009), XS (Sheldrick, 2008), XLMP (Sheldrick, 2008), Mercury (Macrae et al., 2008), OLEX2 (Dolomanov et al., 2009).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1S—H1S···O8S1.221.222.440 (10)179
O11S—H2S···O2S1.211.222.426 (11)179
O3S—H3S···O7S1.211.222.429 (9)180
O4S—H4S···O5S1.221.232.450 (10)180
O6S—H6S···O8i0.841.782.606 (8)169.9
O9S—H9S···O9Sii1.221.222.447 (10)180
O10S—H10S···O10Siii1.221.222.430 (13)180
Symmetry codes: (i) x, y, z+1; (ii) −x+1, −y+1, −z; (iii) −x, −y+1, −z+2.
 

Acknowledgements

Support of this investigation by the North Tehran Branch, Islamic Azad University, is gratefully acknowledged.

References

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 First citationPourayoubi, M. & Mahjoub, A. R. (2010). J. Iran. Chem. Soc. 7, 864–874.  CrossRef CAS Google Scholar
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 First citationSzafran, M., Katrusiak, A., Dega-Szafran, Z., Dymarska, S. & Grundwald-Wyspiańska, M. (2002). J. Mol. Struct. 609, 19–28.  Web of Science CSD CrossRef CAS Google Scholar
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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 68| Part 9| September 2012| Pages m1226-m1227
doi:10.1107/S1600536812036677
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