Octa­kis(di­butyl­ammonium) deca­molybdate(VI)

Gueye, P.A.; Yaffa, L.; Seye, D.; Ndoye, D.; Traoré, B.; Sidibé, M.; Diop, C.A.K.; Shova, S.

doi:10.1107/S2414314624004632

Octakis(dibutylammonium) decamolybdate(VI)

P. A. Gueye, L. Yaffa, D. Seye, D. Ndoye, B. Traoré, M. Sidibé, C. A. K. Diop and S. Shova

In the title salt, (C₈H₂₀N)₈[Mo₁₀O₃₄], the [Mo₁₀O₃₄]⁸⁻ polyanion is located about an inversion centre and can be considered as a β-type octamolybdate anion to which two additional MoO₄ tetrahedra are linked via common corners. The [Mo₁₀O₃₄]⁸⁻ polyanions are packed in rows extending parallel to [001] and are connected to the dibutylammonium counter-cations through N—H

O hydrogen-bonding interactions.

Keywords: crystal structure; polyoxidometalate; β-octamolybdate; hybrid compound.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314624004632/wm4210sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2414314624004632/wm4210Isup4.hkl Contains datablock I

CCDC reference: 2332866

checkCIF report

Key indicators

Structure: I

Single-crystal X-ray study
T = 130 K
Mean (C-C) = 0.015 Å
Disorder in solvent or counterion
R factor = 0.045
wR factor = 0.119
Data-to-parameter ratio = 18.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT223_ALERT_4_C Solv./Anion  Resd 3  H   Ueq(max)/Ueq(min) Range        4.2 Ratio
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        O14 Check
PLAT243_ALERT_4_C High   'Solvent' Ueq as Compared to Neighbors of        C26 Check
PLAT243_ALERT_4_C High   'Solvent' Ueq as Compared to Neighbors of        C23 Check
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of         N4 Check
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of        C27 Check
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of         N3 Check
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of        C22 Check
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of        C15 Check
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    4)        2.3 Note
PLAT260_ALERT_2_C Large Average Ueq of Residue Including        N3      0.103 Check
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01445 Ang.
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.655 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         50 Report
               15  8  0,  14 12  0,   4 24  0,  -3  2  1, -15  9  1, -14 12  1,
               -2  0  2,   4  0  2,  -2  4  2, -15 10  2,  -3  1  3,  -2  1  3,
               -2  1  4,  -1  1  4, -11 18  4, -11 19  4,   3 21  4,  -6 23  4,
                2 21  5,   3 21  5,  -6 23  5,   8  0  6, -17  0  8,  -8  0  8,
               -8  1  8,  -8  2  8,  -8  3  8,   2 22  8, -16  4  9, -15  6  9,
              -14  7  9, -15  0 10,   2 20 11, -16  0 12, -16  1 13, -16  2 13,
              -16  3 13, -14  7 13, -16  0 14, -16  1 14, -15  3 14, -15  3 15,
              -15  4 15, -14  7 15, -14  8 15,   3 13 15, -14  7 16,  -7 13 18,
               -7 10 19,  -3  9 20,
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.99Ang From Mo4             1.78 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.89Ang From Mo5             1.68 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.94Ang From Mo4             1.65 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.95Ang From Mo1             1.55 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H23B      .      -0.34 eA-3

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         10 Note
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          8 Report
              H4A   H4B   H3A   H3B   H1A   H1B   H2C   H2D
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      16.98 Why ?
PLAT142_ALERT_4_G s.u. on b - Axis Small or Missing ..............    0.00020 Ang.
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          3 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          2 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          2 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0100 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0100 Report
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)        33% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    3)        11% Note
PLAT410_ALERT_2_G Short Intra H...H Contact  H28A     ..H30D     .       2.10 Ang.
                                                      x,y,z  =      1_555 Check
PLAT410_ALERT_2_G Short Intra H...H Contact  H19A     ..H18B     .       2.13 Ang.
                                                      x,y,z  =      1_555 Check
PLAT411_ALERT_2_G Short Inter H...H Contact  H7A      ..H18A     .       2.13 Ang.
                                                    1+x,y,z  =      1_655 Check
PLAT413_ALERT_2_G Short Inter XH3 .. XHn     H9B      ..H32F     .       1.86 Ang.
                                                2-x,1-y,2-z  =      3_767 Check
PLAT413_ALERT_2_G Short Inter XH3 .. XHn     H9C      ..H32F     .       1.98 Ang.
                                                2-x,1-y,2-z  =      3_767 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  C9       ..C32X     .       3.01 Ang.
                                                2-x,1-y,2-z  =      3_767 Check
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N1       ..O2       .        172 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N2       ..O15      .        160 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N2       ..O7       .        176 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N3       ..O15      .        172 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N3       ..O17      .        176 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N4       ..O16      .        172 Degree
PLAT722_ALERT_1_G Angle   Calc      109.00, Rep      107.80 Dev...       1.20 Degree
              H31C    -C31X    -H31D       1_555  1_555  1_555     #  326 Check
PLAT722_ALERT_1_G Angle   Calc      108.00, Rep      109.10 Dev...       1.10 Degree
              C32X    -C31X    -H31C       1_555  1_555  1_555     #  327 Check
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          4 Note
              C8 H20 N
PLAT794_ALERT_5_G Tentative Bond Valency for Mo1       (VI)      .       5.95 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Mo2       (VI)      .       5.91 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Mo3       (VI)      .       5.75 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Mo4       (VI)      .       5.91 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Mo5       (VI)      .       5.93 Info
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         18 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        385 Note
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         30 Note
              -17  0  8, -17  1 10, -17  2  8, -17  3  7, -17  4  7, -17  5  6,
              -16  3 13, -16  3 14, -16  4  9, -16  4 15, -16  5 15, -15  0 10,
              -15  3 14, -15  3 15, -15  3 17, -15  4 15, -15  4 16, -15  6  9,
              -14  7  9, -14  7 13, -14  7 15, -14  7 16,  -3  1  3,  -3  2  1,
               -2  0  2,  -2  1  3,  -2  1  4,  -2  4  2,  -1  1  4,   8  0  6,
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        4.3 Low
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........       3.88 Note
              Predicted wR2: Based on SigI   2  3.07 or SHELX Weight 11.99       
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 Info

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

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

Computing details top

Octakis(dibutylammonium) decamolybdate(VI) top

Crystal data top

(C₈H₂₀N)₈[Mo₁₀O₃₄]	F(000) = 2584
M_r = 2545.39	D_x = 1.675 Mg m⁻³
Monoclinic, P2₁/c	Cu Kα radiation, λ = 1.54184 Å
a = 14.21628 (18) Å	Cell parameters from 25536 reflections
b = 20.7477 (2) Å	θ = 3.3–76.7°
c = 18.2210 (2) Å	µ = 10.44 mm⁻¹
β = 110.0785 (15)°	T = 130 K
V = 5047.74 (12) Å³	Needle, clear colourless
Z = 2	0.15 × 0.03 × 0.02 mm

Data collection top

XtaLAB Synergy, Dualflex, HyPix diffractometer	9853 independent reflections
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Cu) X-ray Source	8753 reflections with I > 2σ(I)
Mirror monochromator	R_int = 0.043
Detector resolution: 10.0000 pixels mm^-1	θ_max = 74.5°, θ_min = 3.3°
ω scans	h = −17→14
Absorption correction: multi-scan (CrysAlisPro; Rigaku OD, 2023)	k = −24→24
T_min = 0.500, T_max = 1.000	l = −22→22
42024 measured 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)] = 0.045	H-atom parameters constrained
wR(F²) = 0.119	w = 1/[σ²(F_o²) + (0.0685P)² + 16.9839P] where P = (F_o² + 2F_c²)/3
S = 1.02	(Δ/σ)_max = 0.001
9853 reflections	Δρ_max = 1.65 e Å⁻³
541 parameters	Δρ_min = −1.09 e Å⁻³
18 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.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Mo1	0.46738 (3)	0.39489 (2)	0.35188 (2)	0.02715 (10)
Mo2	0.39496 (3)	0.38023 (2)	0.50285 (2)	0.02920 (10)
Mo3	0.60253 (3)	0.46487 (2)	0.57062 (2)	0.02504 (10)
Mo4	0.50325 (3)	0.45478 (2)	0.70777 (2)	0.02984 (10)
Mo5	0.60971 (3)	0.54579 (2)	0.89668 (2)	0.03279 (11)
O1	0.3980 (3)	0.37372 (16)	0.25734 (19)	0.0367 (8)
O2	0.5564 (3)	0.45633 (15)	0.33548 (19)	0.0323 (7)
O3	0.5479 (3)	0.33261 (16)	0.3883 (2)	0.0358 (7)
O4	0.5043 (2)	0.43977 (14)	0.47119 (17)	0.0248 (6)
O5	0.3602 (3)	0.37118 (15)	0.39495 (18)	0.0298 (7)
O6	0.2865 (3)	0.37049 (17)	0.5231 (2)	0.0386 (8)
O7	0.4603 (3)	0.30910 (16)	0.53384 (19)	0.0343 (7)
O8	0.4764 (2)	0.43107 (15)	0.59639 (18)	0.0284 (6)
O9	0.6765 (3)	0.39936 (16)	0.60011 (19)	0.0345 (7)
O10	0.6746 (2)	0.51676 (16)	0.53399 (19)	0.0305 (7)
O11	0.6152 (2)	0.50842 (14)	0.66534 (18)	0.0284 (6)
O12	0.3977 (3)	0.41825 (18)	0.7121 (2)	0.0425 (9)
O13	0.5989 (3)	0.39987 (17)	0.7488 (2)	0.0419 (8)
O14	0.5422 (4)	0.50320 (18)	0.8079 (2)	0.0483 (10)
O15	0.5518 (3)	0.61967 (17)	0.9041 (2)	0.0406 (8)
O16	0.7336 (3)	0.5584 (2)	0.9045 (2)	0.0486 (9)
O17	0.6081 (3)	0.49797 (18)	0.9747 (2)	0.0473 (9)
N1	1.2542 (4)	0.5261 (3)	0.5803 (3)	0.0528 (13)
H1A	1.317838	0.533197	0.613310	0.063*
H1B	1.257981	0.498154	0.542852	0.063*
C1	1.0075 (8)	0.6326 (6)	0.3483 (6)	0.103 (4)
H1C	1.003411	0.670808	0.315617	0.155*
H1D	0.944901	0.627889	0.358998	0.155*
H1E	1.018427	0.594290	0.320836	0.155*
C2	1.0942 (7)	0.6403 (5)	0.4248 (5)	0.087 (3)
H2A	1.152069	0.659291	0.414106	0.104*
H2B	1.074403	0.670627	0.458930	0.104*
C3	1.1249 (5)	0.5784 (4)	0.4665 (4)	0.068 (2)
H3C	1.143849	0.547696	0.432336	0.081*
H3D	1.067847	0.559794	0.478613	0.081*
C4	1.2132 (5)	0.5878 (4)	0.5420 (4)	0.0581 (16)
H4C	1.266756	0.611691	0.530394	0.070*
H4D	1.191445	0.614235	0.578467	0.070*
C5	1.1975 (5)	0.4946 (4)	0.6249 (4)	0.0613 (17)
H5A	1.217167	0.448646	0.633571	0.074*
H5B	1.124920	0.496506	0.594592	0.074*
C6	1.2188 (7)	0.5285 (5)	0.7041 (5)	0.078 (2)
H6A	1.292066	0.533544	0.729856	0.093*
H6B	1.188595	0.572041	0.695217	0.093*
C7	1.1781 (8)	0.4919 (6)	0.7566 (6)	0.097 (3)
H7A	1.204890	0.447427	0.763302	0.116*
H7B	1.104202	0.489454	0.733008	0.116*
C8	1.2075 (11)	0.5256 (7)	0.8371 (6)	0.132 (5)
H8A	1.164148	0.563035	0.833396	0.197*
H8B	1.277455	0.539697	0.853090	0.197*
H8C	1.199623	0.495291	0.875880	0.197*
N2	0.5610 (4)	0.7400 (2)	0.8400 (3)	0.0435 (11)
H2C	0.558726	0.697106	0.849875	0.052*
H2D	0.551162	0.761770	0.880137	0.052*
C9	0.9281 (8)	0.7162 (6)	0.9733 (10)	0.136 (5)
H9A	0.925536	0.730830	1.023715	0.204*
H9B	0.993739	0.726632	0.969919	0.204*
H9C	0.917704	0.669441	0.968751	0.204*
C10	0.8498 (7)	0.7484 (4)	0.9101 (6)	0.083 (3)
H10A	0.856978	0.736603	0.859627	0.099*
H10B	0.858736	0.795591	0.916640	0.099*
C11	0.7436 (5)	0.7304 (3)	0.9077 (4)	0.0569 (16)
H11A	0.737917	0.682872	0.908117	0.068*
H11B	0.733897	0.747021	0.955539	0.068*
C12	0.6631 (5)	0.7559 (3)	0.8388 (4)	0.0496 (14)
H12A	0.670511	0.737780	0.790857	0.059*
H12B	0.669932	0.803313	0.837023	0.059*
C13	0.4791 (5)	0.7553 (3)	0.7679 (3)	0.0521 (15)
H13A	0.487501	0.730037	0.724489	0.063*
H13B	0.482772	0.801585	0.755759	0.063*
C14	0.3794 (6)	0.7416 (4)	0.7727 (5)	0.071 (2)
H14A	0.369298	0.768421	0.814244	0.085*
H14B	0.376330	0.695772	0.786885	0.085*
C15	0.2959 (6)	0.7553 (4)	0.6953 (6)	0.085 (3)
H15A	0.301443	0.800569	0.680112	0.102*
H15B	0.305073	0.727183	0.654378	0.102*
C16	0.1939 (9)	0.7446 (7)	0.6986 (9)	0.138 (5)
H16A	0.187367	0.767691	0.743506	0.207*
H16B	0.183356	0.698427	0.703895	0.207*
H16C	0.143702	0.760723	0.650403	0.207*
N3	0.5165 (4)	0.3786 (2)	0.9706 (3)	0.0484 (12)
H3A	0.498144	0.376434	1.013761	0.058*
H3B	0.548926	0.416775	0.972730	0.058*
C18	0.2616 (9)	0.3213 (6)	0.8363 (6)	0.105 (3)
H18A	0.261341	0.352706	0.795295	0.126*	0.333 (15)
H18B	0.244014	0.278560	0.811063	0.126*	0.333 (15)
H18C	0.227094	0.359599	0.847226	0.126*	0.667 (15)
H18D	0.267273	0.327310	0.784033	0.126*	0.667 (15)
C19	0.3625 (8)	0.3181 (4)	0.8945 (6)	0.091 (3)
H19A	0.398549	0.281599	0.881310	0.110*
H19B	0.356831	0.309039	0.946131	0.110*
C20	0.4248 (7)	0.3793 (4)	0.9009 (4)	0.0668 (19)
H20A	0.443553	0.383491	0.853603	0.080*
H20B	0.383793	0.417232	0.903352	0.080*
C21	0.5880 (6)	0.3257 (4)	0.9748 (6)	0.080 (2)
H21A	0.558598	0.284238	0.983043	0.096*
H21B	0.600695	0.322988	0.924752	0.096*
C22	0.6830 (8)	0.3368 (6)	1.0391 (7)	0.102 (3)
H22A	0.668767	0.339739	1.088525	0.123*
H22B	0.710307	0.378925	1.030655	0.123*
C23	0.7605 (11)	0.2871 (8)	1.0484 (10)	0.156 (6)
H23A	0.775827	0.284082	0.999411	0.187*
H23B	0.734182	0.244800	1.057416	0.187*
C24	0.8592 (12)	0.3022 (9)	1.1178 (9)	0.163 (7)
H24A	0.891581	0.340187	1.105114	0.245*
H24B	0.904591	0.265168	1.126657	0.245*
H24C	0.843257	0.310613	1.165148	0.245*
C17X	0.189 (2)	0.3390 (16)	0.868 (2)	0.106 (5)	0.333 (15)
H17A	0.124953	0.344533	0.825605	0.159*	0.333 (15)
H17B	0.208992	0.379747	0.896216	0.159*	0.333 (15)
H17C	0.183507	0.305427	0.903659	0.159*	0.333 (15)
C17	0.2031 (13)	0.2674 (8)	0.8340 (12)	0.106 (5)	0.667 (15)
H17D	0.234106	0.229559	0.819533	0.159*	0.667 (15)
H17E	0.136177	0.273997	0.795289	0.159*	0.667 (15)
H17F	0.197592	0.260561	0.885594	0.159*	0.667 (15)
N4	0.7926 (4)	0.5318 (3)	0.7782 (3)	0.0639 (17)
H4A	0.733073	0.530722	0.737974	0.077*
H4B	0.779178	0.542145	0.822093	0.077*
C25	0.9612 (7)	0.6165 (5)	0.5961 (6)	0.088 (3)
H25A	0.897792	0.615423	0.552036	0.132*
H25B	0.997253	0.575933	0.598168	0.132*
H25C	1.002122	0.652488	0.589347	0.132*
C26	0.9400 (8)	0.6254 (5)	0.6717 (7)	0.097 (3)
H26A	1.004535	0.628966	0.715395	0.116*
H26B	0.903308	0.666367	0.668837	0.116*
C27	0.8807 (5)	0.5722 (4)	0.6890 (4)	0.0587 (17)
H27A	0.919594	0.531675	0.695964	0.070*
H27B	0.818304	0.566349	0.643671	0.070*
C28	0.8530 (6)	0.5842 (5)	0.7627 (5)	0.076 (2)
H28A	0.915332	0.588959	0.808361	0.091*
H28B	0.815198	0.625050	0.756318	0.091*
C29	0.8358 (6)	0.4650 (5)	0.7886 (5)	0.084 (3)
H29C	0.851243	0.451059	0.742069	0.100*	0.354 (12)
H29D	0.789472	0.433582	0.798999	0.100*	0.354 (12)
H29A	0.787341	0.437231	0.801932	0.100*	0.646 (12)
H29B	0.834884	0.450959	0.736475	0.100*	0.646 (12)
C30	0.9371 (9)	0.4479 (14)	0.8450 (7)	0.116 (9)	0.646 (12)
H30A	0.951345	0.402023	0.838008	0.140*	0.646 (12)
H30B	0.988524	0.474333	0.833678	0.140*	0.646 (12)
C31	0.9435 (14)	0.4588 (10)	0.9272 (9)	0.118 (4)	0.646 (12)
H31A	0.928863	0.504727	0.933306	0.142*	0.646 (12)
H31B	1.013140	0.450351	0.961847	0.142*	0.646 (12)
C32	0.8742 (14)	0.4181 (10)	0.9538 (11)	0.118 (4)	0.646 (12)
H32A	0.811153	0.411778	0.910258	0.178*	0.646 (12)
H32B	0.860589	0.439740	0.996901	0.178*	0.646 (12)
H32C	0.905380	0.376152	0.971561	0.178*	0.646 (12)
C30X	0.930 (2)	0.4727 (16)	0.8584 (18)	0.116 (9)	0.354 (12)
H30C	0.914077	0.496308	0.900096	0.140*	0.354 (12)
H30D	0.979275	0.498075	0.843703	0.140*	0.354 (12)
C31X	0.973 (2)	0.4078 (16)	0.888 (2)	0.118 (4)	0.354 (12)
H31C	1.040851	0.413603	0.926996	0.142*	0.354 (12)
H31D	0.978545	0.382011	0.844473	0.142*	0.354 (12)
C32X	0.910 (2)	0.3715 (18)	0.926 (2)	0.118 (4)	0.354 (12)
H32D	0.846812	0.358446	0.886039	0.178*	0.354 (12)
H32E	0.895563	0.399259	0.964503	0.178*	0.354 (12)
H32F	0.946241	0.333117	0.952337	0.178*	0.354 (12)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mo1	0.0428 (2)	0.01922 (17)	0.02010 (17)	0.00043 (13)	0.01172 (15)	−0.00267 (12)
Mo2	0.0424 (2)	0.02309 (19)	0.02335 (18)	−0.00671 (14)	0.01292 (15)	−0.00140 (13)
Mo3	0.03428 (19)	0.01990 (17)	0.02015 (17)	0.00191 (13)	0.00831 (14)	−0.00127 (12)
Mo4	0.0462 (2)	0.02416 (19)	0.01977 (18)	−0.00317 (14)	0.01209 (15)	−0.00028 (13)
Mo5	0.0532 (2)	0.02420 (19)	0.02242 (19)	−0.00053 (15)	0.01481 (17)	−0.00126 (13)
O1	0.056 (2)	0.0296 (17)	0.0240 (16)	−0.0013 (15)	0.0126 (15)	−0.0059 (13)
O2	0.0432 (19)	0.0299 (17)	0.0275 (16)	0.0011 (13)	0.0169 (14)	−0.0018 (13)
O3	0.052 (2)	0.0268 (17)	0.0303 (17)	0.0063 (14)	0.0166 (15)	−0.0031 (13)
O4	0.0383 (16)	0.0193 (14)	0.0198 (14)	−0.0021 (12)	0.0137 (12)	0.0006 (11)
O5	0.0451 (18)	0.0216 (15)	0.0237 (15)	−0.0047 (13)	0.0130 (14)	−0.0026 (12)
O6	0.047 (2)	0.0343 (19)	0.0380 (19)	−0.0090 (15)	0.0195 (16)	−0.0030 (15)
O7	0.052 (2)	0.0274 (17)	0.0259 (16)	−0.0035 (14)	0.0164 (15)	0.0004 (13)
O8	0.0424 (18)	0.0222 (15)	0.0220 (15)	−0.0007 (13)	0.0130 (13)	0.0001 (12)
O9	0.0438 (19)	0.0296 (17)	0.0290 (17)	0.0063 (14)	0.0110 (14)	−0.0011 (13)
O10	0.0340 (17)	0.0302 (17)	0.0277 (16)	0.0014 (13)	0.0111 (13)	−0.0039 (13)
O11	0.0402 (17)	0.0216 (15)	0.0224 (15)	−0.0015 (12)	0.0097 (13)	−0.0010 (12)
O12	0.065 (2)	0.037 (2)	0.0317 (18)	−0.0111 (17)	0.0241 (17)	−0.0015 (15)
O13	0.061 (2)	0.0318 (18)	0.0295 (18)	−0.0034 (16)	0.0103 (16)	0.0049 (14)
O14	0.086 (3)	0.0331 (19)	0.0272 (18)	−0.0084 (19)	0.0214 (19)	−0.0041 (15)
O15	0.062 (2)	0.0308 (18)	0.0322 (18)	0.0013 (16)	0.0202 (17)	−0.0009 (14)
O16	0.057 (2)	0.044 (2)	0.045 (2)	0.0032 (18)	0.0185 (19)	−0.0007 (18)
O17	0.076 (3)	0.0330 (19)	0.0311 (19)	−0.0027 (18)	0.0162 (18)	0.0021 (15)
N1	0.042 (3)	0.078 (4)	0.041 (3)	0.005 (2)	0.017 (2)	−0.016 (3)
C1	0.089 (7)	0.137 (9)	0.067 (6)	0.042 (6)	0.005 (5)	−0.010 (6)
C2	0.082 (6)	0.102 (7)	0.070 (5)	0.033 (5)	0.018 (4)	−0.002 (5)
C3	0.054 (4)	0.088 (6)	0.060 (4)	0.018 (4)	0.017 (3)	−0.008 (4)
C4	0.046 (3)	0.082 (5)	0.048 (3)	0.009 (3)	0.018 (3)	−0.009 (3)
C5	0.052 (4)	0.080 (5)	0.054 (4)	0.003 (3)	0.021 (3)	−0.007 (3)
C6	0.091 (6)	0.087 (6)	0.068 (5)	0.018 (5)	0.043 (5)	−0.006 (4)
C7	0.088 (6)	0.138 (9)	0.069 (6)	0.022 (6)	0.034 (5)	0.010 (6)
C8	0.148 (11)	0.186 (13)	0.058 (6)	0.072 (10)	0.031 (6)	−0.005 (7)
N2	0.075 (3)	0.024 (2)	0.035 (2)	0.003 (2)	0.022 (2)	−0.0035 (17)
C9	0.067 (6)	0.115 (10)	0.221 (17)	−0.008 (6)	0.044 (8)	0.018 (10)
C10	0.080 (5)	0.057 (5)	0.125 (8)	−0.010 (4)	0.051 (6)	0.006 (5)
C11	0.071 (4)	0.034 (3)	0.075 (5)	−0.003 (3)	0.037 (4)	0.000 (3)
C12	0.082 (4)	0.028 (3)	0.051 (3)	−0.007 (3)	0.039 (3)	−0.008 (2)
C13	0.082 (4)	0.033 (3)	0.039 (3)	0.007 (3)	0.018 (3)	−0.007 (2)
C14	0.089 (5)	0.044 (4)	0.064 (5)	−0.003 (3)	0.005 (4)	−0.002 (3)
C15	0.070 (5)	0.064 (5)	0.095 (7)	0.000 (4)	−0.005 (4)	−0.012 (4)
C16	0.086 (8)	0.120 (10)	0.179 (15)	−0.008 (7)	0.010 (8)	0.010 (10)
N3	0.076 (3)	0.040 (3)	0.042 (3)	−0.004 (2)	0.035 (3)	−0.001 (2)
C18	0.103 (8)	0.138 (10)	0.080 (7)	0.005 (7)	0.038 (6)	0.004 (6)
C19	0.108 (7)	0.066 (5)	0.074 (6)	−0.014 (5)	−0.002 (5)	0.000 (4)
C20	0.103 (6)	0.054 (4)	0.042 (4)	0.008 (4)	0.023 (4)	0.000 (3)
C21	0.071 (5)	0.064 (5)	0.109 (7)	0.000 (4)	0.035 (5)	−0.018 (5)
C22	0.090 (7)	0.112 (8)	0.100 (8)	0.013 (6)	0.026 (6)	0.019 (6)
C23	0.120 (10)	0.151 (13)	0.176 (15)	0.045 (9)	0.025 (10)	−0.044 (11)
C24	0.143 (13)	0.201 (18)	0.128 (12)	0.051 (12)	0.023 (10)	−0.022 (12)
C17X	0.094 (10)	0.100 (10)	0.135 (14)	−0.002 (8)	0.053 (9)	0.015 (9)
C17	0.094 (10)	0.100 (10)	0.135 (14)	−0.002 (8)	0.053 (9)	0.015 (9)
N4	0.040 (3)	0.114 (5)	0.038 (3)	−0.007 (3)	0.013 (2)	−0.019 (3)
C25	0.063 (5)	0.129 (8)	0.076 (6)	−0.003 (5)	0.029 (4)	0.022 (5)
C26	0.090 (6)	0.107 (8)	0.106 (8)	−0.035 (6)	0.051 (6)	−0.028 (6)
C27	0.039 (3)	0.085 (5)	0.047 (3)	0.001 (3)	0.009 (3)	−0.007 (3)
C28	0.055 (4)	0.116 (7)	0.057 (4)	−0.021 (4)	0.019 (3)	−0.034 (4)
C29	0.058 (4)	0.131 (8)	0.065 (5)	0.012 (5)	0.025 (4)	0.019 (5)
C30	0.058 (6)	0.20 (2)	0.088 (10)	0.030 (9)	0.021 (6)	0.058 (12)
C31	0.110 (9)	0.138 (12)	0.098 (9)	0.018 (7)	0.023 (6)	0.028 (8)
C32	0.110 (9)	0.138 (12)	0.098 (9)	0.018 (7)	0.023 (6)	0.028 (8)
C30X	0.058 (6)	0.20 (2)	0.088 (10)	0.030 (9)	0.021 (6)	0.058 (12)
C31X	0.110 (9)	0.138 (12)	0.098 (9)	0.018 (7)	0.023 (6)	0.028 (8)
C32X	0.110 (9)	0.138 (12)	0.098 (9)	0.018 (7)	0.023 (6)	0.028 (8)

Geometric parameters (Å, º) top

Mo1—O1	1.723 (3)	C15—H15B	0.9900
Mo1—O2	1.891 (3)	C15—C16	1.489 (16)
Mo1—O3	1.703 (3)	C16—H16A	0.9800
Mo1—O4	2.255 (3)	C16—H16B	0.9800
Mo1—O5	2.001 (3)	C16—H16C	0.9800
Mo1—O11ⁱ	2.291 (3)	N3—H3A	0.9100
Mo2—O4	2.211 (3)	N3—H3B	0.9100
Mo2—O5	1.865 (3)	N3—C20	1.475 (10)
Mo2—O6	1.717 (4)	N3—C21	1.481 (9)
Mo2—O7	1.732 (3)	C18—H18A	0.9900
Mo2—O8	2.001 (3)	C18—H18B	0.9900
Mo2—O10ⁱ	2.354 (3)	C18—H18C	0.9900
Mo3—O4	1.941 (3)	C18—H18D	0.9900
Mo3—O4ⁱ	2.451 (3)	C18—C19	1.463 (14)
Mo3—O8	2.122 (3)	C18—C17X	1.386 (18)
Mo3—O9	1.690 (3)	C18—C17	1.386 (16)
Mo3—O10	1.767 (3)	C19—H19A	0.9900
Mo3—O11	1.901 (3)	C19—H19B	0.9900
Mo4—O2ⁱ	2.070 (3)	C19—C20	1.529 (12)
Mo4—O8	1.994 (3)	C20—H20A	0.9900
Mo4—O11	2.284 (3)	C20—H20B	0.9900
Mo4—O12	1.706 (4)	C21—H21A	0.9900
Mo4—O13	1.734 (4)	C21—H21B	0.9900
Mo4—O14	1.987 (4)	C21—C22	1.471 (14)
Mo5—O14	1.804 (4)	C22—H22A	0.9900
Mo5—O15	1.767 (4)	C22—H22B	0.9900
Mo5—O16	1.738 (4)	C22—C23	1.476 (16)
Mo5—O17	1.741 (4)	C23—H23A	0.9900
N1—H1A	0.9100	C23—H23B	0.9900
N1—H1B	0.9100	C23—C24	1.56 (2)
N1—C4	1.479 (9)	C24—H24A	0.9800
N1—C5	1.480 (9)	C24—H24B	0.9800
C1—H1C	0.9800	C24—H24C	0.9800
C1—H1D	0.9800	C17X—H17A	0.9800
C1—H1E	0.9800	C17X—H17B	0.9800
C1—C2	1.520 (12)	C17X—H17C	0.9800
C2—H2A	0.9900	C17—H17D	0.9800
C2—H2B	0.9900	C17—H17E	0.9800
C2—C3	1.480 (13)	C17—H17F	0.9800
C3—H3C	0.9900	N4—H4A	0.9100
C3—H3D	0.9900	N4—H4B	0.9100
C3—C4	1.523 (10)	N4—C28	1.471 (11)
C4—H4C	0.9900	N4—C29	1.500 (12)
C4—H4D	0.9900	C25—H25A	0.9800
C5—H5A	0.9900	C25—H25B	0.9800
C5—H5B	0.9900	C25—H25C	0.9800
C5—C6	1.540 (10)	C25—C26	1.518 (13)
C6—H6A	0.9900	C26—H26A	0.9900
C6—H6B	0.9900	C26—H26B	0.9900
C6—C7	1.485 (13)	C26—C27	1.488 (12)
C7—H7A	0.9900	C27—H27A	0.9900
C7—H7B	0.9900	C27—H27B	0.9900
C7—C8	1.547 (14)	C27—C28	1.543 (10)
C8—H8A	0.9800	C28—H28A	0.9900
C8—H8B	0.9800	C28—H28B	0.9900
C8—H8C	0.9800	C29—H29C	0.9900
N2—H2C	0.9100	C29—H29D	0.9900
N2—H2D	0.9100	C29—H29A	0.9900
N2—C12	1.496 (8)	C29—H29B	0.9900
N2—C13	1.461 (8)	C29—C30	1.497 (11)
C9—H9A	0.9800	C29—C30X	1.502 (12)
C9—H9B	0.9800	C30—H30A	0.9900
C9—H9C	0.9800	C30—H30B	0.9900
C9—C10	1.460 (16)	C30—C31	1.486 (12)
C10—H10A	0.9900	C31—H31A	0.9900
C10—H10B	0.9900	C31—H31B	0.9900
C10—C11	1.541 (10)	C31—C32	1.500 (12)
C11—H11A	0.9900	C32—H32A	0.9800
C11—H11B	0.9900	C32—H32B	0.9800
C11—C12	1.476 (10)	C32—H32C	0.9800
C12—H12A	0.9900	C30X—H30C	0.9900
C12—H12B	0.9900	C30X—H30D	0.9900
C13—H13A	0.9900	C30X—C31X	1.502 (13)
C13—H13B	0.9900	C31X—H31C	0.9900
C13—C14	1.477 (11)	C31X—H31D	0.9900
C14—H14A	0.9900	C31X—C32X	1.502 (12)
C14—H14B	0.9900	C32X—H32D	0.9800
C14—C15	1.526 (11)	C32X—H32E	0.9800
C15—H15A	0.9900	C32X—H32F	0.9800

O1—Mo1—O2	101.45 (16)	N2—C13—H13B	109.0
O1—Mo1—O4	158.94 (15)	N2—C13—C14	112.9 (6)
O1—Mo1—O5	94.45 (16)	H13A—C13—H13B	107.8
O1—Mo1—O11ⁱ	89.75 (14)	C14—C13—H13A	109.0
O2—Mo1—O4	85.83 (12)	C14—C13—H13B	109.0
O2—Mo1—O5	150.37 (13)	C13—C14—H14A	109.3
O2—Mo1—O11ⁱ	74.19 (13)	C13—C14—H14B	109.3
O3—Mo1—O1	105.88 (17)	C13—C14—C15	111.6 (7)
O3—Mo1—O2	100.13 (16)	H14A—C14—H14B	108.0
O3—Mo1—O4	92.02 (14)	C15—C14—H14A	109.3
O3—Mo1—O5	99.31 (15)	C15—C14—H14B	109.3
O3—Mo1—O11ⁱ	164.24 (14)	C14—C15—H15A	108.9
O4—Mo1—O11ⁱ	73.09 (11)	C14—C15—H15B	108.9
O5—Mo1—O4	71.33 (12)	H15A—C15—H15B	107.7
O5—Mo1—O11ⁱ	81.10 (12)	C16—C15—C14	113.3 (10)
O4—Mo2—O10ⁱ	71.49 (11)	C16—C15—H15A	108.9
O5—Mo2—O4	74.75 (12)	C16—C15—H15B	108.9
O5—Mo2—O8	144.85 (13)	C15—C16—H16A	109.5
O5—Mo2—O10ⁱ	81.80 (12)	C15—C16—H16B	109.5
O6—Mo2—O4	152.33 (15)	C15—C16—H16C	109.5
O6—Mo2—O5	106.39 (17)	H16A—C16—H16B	109.5
O6—Mo2—O7	104.51 (17)	H16A—C16—H16C	109.5
O6—Mo2—O8	100.31 (15)	H16B—C16—H16C	109.5
O6—Mo2—O10ⁱ	81.24 (15)	H3A—N3—H3B	107.4
O7—Mo2—O4	102.40 (14)	C20—N3—H3A	108.3
O7—Mo2—O5	100.16 (15)	C20—N3—H3B	108.3
O7—Mo2—O8	94.73 (15)	C20—N3—C21	116.0 (6)
O7—Mo2—O10ⁱ	172.96 (14)	C21—N3—H3A	108.3
O8—Mo2—O4	71.01 (12)	C21—N3—H3B	108.3
O8—Mo2—O10ⁱ	80.09 (12)	H18A—C18—H18B	107.8
O4—Mo3—O4ⁱ	75.88 (12)	H18C—C18—H18D	107.6
O4—Mo3—O8	74.10 (12)	C19—C18—H18A	109.0
O8—Mo3—O4ⁱ	81.68 (11)	C19—C18—H18B	109.0
O9—Mo3—O4ⁱ	179.57 (15)	C19—C18—H18C	108.6
O9—Mo3—O4	104.54 (15)	C19—C18—H18D	108.6
O9—Mo3—O8	98.32 (15)	C17X—C18—H18A	109.0
O9—Mo3—O10	103.39 (16)	C17X—C18—H18B	109.0
O9—Mo3—O11	103.82 (15)	C17X—C18—C19	113.1 (19)
O10—Mo3—O4	97.80 (14)	C17—C18—H18C	108.6
O10—Mo3—O4ⁱ	76.62 (12)	C17—C18—H18D	108.6
O10—Mo3—O8	158.14 (14)	C17—C18—C19	114.5 (12)
O10—Mo3—O11	99.60 (14)	C18—C19—H19A	108.6
O11—Mo3—O4ⁱ	75.77 (12)	C18—C19—H19B	108.6
O11—Mo3—O4	142.06 (14)	C18—C19—C20	114.7 (9)
O11—Mo3—O8	77.31 (13)	H19A—C19—H19B	107.6
O2ⁱ—Mo4—O11	71.28 (12)	C20—C19—H19A	108.6
O8—Mo4—O2ⁱ	85.53 (13)	C20—C19—H19B	108.6
O8—Mo4—O11	71.79 (12)	N3—C20—C19	112.1 (6)
O12—Mo4—O2ⁱ	99.29 (17)	N3—C20—H20A	109.2
O12—Mo4—O8	94.19 (15)	N3—C20—H20B	109.2
O12—Mo4—O11	163.32 (15)	C19—C20—H20A	109.2
O12—Mo4—O13	105.07 (19)	C19—C20—H20B	109.2
O12—Mo4—O14	98.93 (17)	H20A—C20—H20B	107.9
O13—Mo4—O2ⁱ	155.20 (16)	N3—C21—H21A	109.5
O13—Mo4—O8	97.15 (15)	N3—C21—H21B	109.5
O13—Mo4—O11	86.08 (15)	H21A—C21—H21B	108.1
O13—Mo4—O14	90.34 (18)	C22—C21—N3	110.5 (8)
O14—Mo4—O2ⁱ	81.24 (15)	C22—C21—H21A	109.5
O14—Mo4—O8	162.67 (14)	C22—C21—H21B	109.5
O14—Mo4—O11	93.27 (14)	C21—C22—H22A	108.5
O15—Mo5—O14	112.07 (19)	C21—C22—H22B	108.5
O16—Mo5—O14	111.0 (2)	C21—C22—C23	115.3 (11)
O16—Mo5—O15	110.43 (19)	H22A—C22—H22B	107.5
O16—Mo5—O17	108.5 (2)	C23—C22—H22A	108.5
O17—Mo5—O14	107.55 (18)	C23—C22—H22B	108.5
O17—Mo5—O15	107.13 (18)	C22—C23—H23A	109.1
Mo1—O2—Mo4ⁱ	116.86 (17)	C22—C23—H23B	109.1
Mo1—O4—Mo3ⁱ	96.86 (11)	C22—C23—C24	112.3 (12)
Mo2—O4—Mo1	93.97 (11)	H23A—C23—H23B	107.9
Mo2—O4—Mo3ⁱ	96.67 (11)	C24—C23—H23A	109.1
Mo3—O4—Mo1	149.92 (16)	C24—C23—H23B	109.1
Mo3—O4—Mo2	104.56 (12)	C23—C24—H24A	109.5
Mo3—O4—Mo3ⁱ	104.12 (12)	C23—C24—H24B	109.5
Mo2—O5—Mo1	115.25 (16)	C23—C24—H24C	109.5
Mo2—O8—Mo3	105.76 (13)	H24A—C24—H24B	109.5
Mo4—O8—Mo2	148.17 (17)	H24A—C24—H24C	109.5
Mo4—O8—Mo3	105.24 (14)	H24B—C24—H24C	109.5
Mo3—O10—Mo2ⁱ	114.80 (15)	C18—C17X—H17A	109.5
Mo3—O11—Mo1ⁱ	114.04 (14)	C18—C17X—H17B	109.5
Mo3—O11—Mo4	102.46 (13)	C18—C17X—H17C	109.5
Mo4—O11—Mo1ⁱ	95.11 (12)	H17A—C17X—H17B	109.5
Mo5—O14—Mo4	165.0 (3)	H17A—C17X—H17C	109.5
H1A—N1—H1B	107.4	H17B—C17X—H17C	109.5
C4—N1—H1A	108.2	C18—C17—H17D	109.5
C4—N1—H1B	108.2	C18—C17—H17E	109.5
C4—N1—C5	116.2 (5)	C18—C17—H17F	109.5
C5—N1—H1A	108.2	H17D—C17—H17E	109.5
C5—N1—H1B	108.2	H17D—C17—H17F	109.5
H1C—C1—H1D	109.5	H17E—C17—H17F	109.5
H1C—C1—H1E	109.5	H4A—N4—H4B	107.2
H1D—C1—H1E	109.5	C28—N4—H4A	107.9
C2—C1—H1C	109.5	C28—N4—H4B	107.9
C2—C1—H1D	109.5	C28—N4—C29	117.8 (6)
C2—C1—H1E	109.5	C29—N4—H4A	107.9
C1—C2—H2A	109.1	C29—N4—H4B	107.9
C1—C2—H2B	109.1	H25A—C25—H25B	109.5
H2A—C2—H2B	107.8	H25A—C25—H25C	109.5
C3—C2—C1	112.5 (9)	H25B—C25—H25C	109.5
C3—C2—H2A	109.1	C26—C25—H25A	109.5
C3—C2—H2B	109.1	C26—C25—H25B	109.5
C2—C3—H3C	109.4	C26—C25—H25C	109.5
C2—C3—H3D	109.4	C25—C26—H26A	108.8
C2—C3—C4	111.0 (7)	C25—C26—H26B	108.8
H3C—C3—H3D	108.0	H26A—C26—H26B	107.7
C4—C3—H3C	109.4	C27—C26—C25	114.0 (8)
C4—C3—H3D	109.4	C27—C26—H26A	108.8
N1—C4—C3	112.6 (6)	C27—C26—H26B	108.8
N1—C4—H4C	109.1	C26—C27—H27A	108.9
N1—C4—H4D	109.1	C26—C27—H27B	108.9
C3—C4—H4C	109.1	C26—C27—C28	113.4 (7)
C3—C4—H4D	109.1	H27A—C27—H27B	107.7
H4C—C4—H4D	107.8	C28—C27—H27A	108.9
N1—C5—H5A	109.6	C28—C27—H27B	108.9
N1—C5—H5B	109.6	N4—C28—C27	112.8 (6)
N1—C5—C6	110.1 (6)	N4—C28—H28A	109.0
H5A—C5—H5B	108.1	N4—C28—H28B	109.0
C6—C5—H5A	109.6	C27—C28—H28A	109.0
C6—C5—H5B	109.6	C27—C28—H28B	109.0
C5—C6—H6A	109.2	H28A—C28—H28B	107.8
C5—C6—H6B	109.2	N4—C29—H29C	111.3
H6A—C6—H6B	107.9	N4—C29—H29D	111.3
C7—C6—C5	112.1 (8)	N4—C29—H29A	106.3
C7—C6—H6A	109.2	N4—C29—H29B	106.3
C7—C6—H6B	109.2	N4—C29—C30X	102.4 (16)
C6—C7—H7A	109.7	H29C—C29—H29D	109.2
C6—C7—H7B	109.7	H29A—C29—H29B	106.4
C6—C7—C8	110.0 (11)	C30—C29—N4	124.2 (13)
H7A—C7—H7B	108.2	C30—C29—H29A	106.3
C8—C7—H7A	109.7	C30—C29—H29B	106.3
C8—C7—H7B	109.7	C30X—C29—H29C	111.3
C7—C8—H8A	109.5	C30X—C29—H29D	111.3
C7—C8—H8B	109.5	C29—C30—H30A	109.3
C7—C8—H8C	109.5	C29—C30—H30B	109.3
H8A—C8—H8B	109.5	H30A—C30—H30B	108.0
H8A—C8—H8C	109.5	C31—C30—C29	111.5 (13)
H8B—C8—H8C	109.5	C31—C30—H30A	109.3
H2C—N2—H2D	107.6	C31—C30—H30B	109.3
C12—N2—H2C	108.6	C30—C31—H31A	108.5
C12—N2—H2D	108.6	C30—C31—H31B	108.5
C13—N2—H2C	108.6	C30—C31—C32	114.9 (13)
C13—N2—H2D	108.6	H31A—C31—H31B	107.5
C13—N2—C12	114.6 (5)	C32—C31—H31A	108.5
H9A—C9—H9B	109.5	C32—C31—H31B	108.5
H9A—C9—H9C	109.5	C31—C32—H32A	109.5
H9B—C9—H9C	109.5	C31—C32—H32B	109.5
C10—C9—H9A	109.5	C31—C32—H32C	109.5
C10—C9—H9B	109.5	H32A—C32—H32B	109.5
C10—C9—H9C	109.5	H32A—C32—H32C	109.5
C9—C10—H10A	109.0	H32B—C32—H32C	109.5
C9—C10—H10B	109.0	C29—C30X—H30C	109.6
C9—C10—C11	112.7 (8)	C29—C30X—H30D	109.6
H10A—C10—H10B	107.8	C29—C30X—C31X	110 (2)
C11—C10—H10A	109.0	H30C—C30X—H30D	108.1
C11—C10—H10B	109.0	C31X—C30X—H30C	109.6
C10—C11—H11A	108.8	C31X—C30X—H30D	109.6
C10—C11—H11B	108.8	C30X—C31X—H31C	109.1
H11A—C11—H11B	107.7	C30X—C31X—H31D	109.1
C12—C11—C10	113.8 (6)	C30X—C31X—C32X	112.5 (14)
C12—C11—H11A	108.8	H31C—C31X—H31D	107.8
C12—C11—H11B	108.8	C32X—C31X—H31C	109.1
N2—C12—H12A	109.1	C32X—C31X—H31D	109.1
N2—C12—H12B	109.1	C31X—C32X—H32D	109.5
C11—C12—N2	112.4 (5)	C31X—C32X—H32E	109.5
C11—C12—H12A	109.1	C31X—C32X—H32F	109.5
C11—C12—H12B	109.1	H32D—C32X—H32E	109.5
H12A—C12—H12B	107.9	H32D—C32X—H32F	109.5
N2—C13—H13A	109.0	H32E—C32X—H32F	109.5

O1—Mo1—O2—Mo4ⁱ	72.5 (2)	C5—C6—C7—C8	176.2 (8)
O3—Mo1—O2—Mo4ⁱ	−178.82 (17)	N2—C13—C14—C15	−177.5 (6)
O4—Mo1—O2—Mo4ⁱ	−87.51 (17)	C9—C10—C11—C12	−172.9 (9)
O4—Mo2—O5—Mo1	18.83 (15)	C10—C11—C12—N2	−177.6 (6)
O4—Mo3—O10—Mo2ⁱ	78.67 (16)	C12—N2—C13—C14	−177.5 (5)
O4ⁱ—Mo3—O10—Mo2ⁱ	5.27 (13)	C13—N2—C12—C11	−171.1 (5)
O5—Mo1—O2—Mo4ⁱ	−48.5 (4)	C13—C14—C15—C16	−177.6 (8)
O6—Mo2—O5—Mo1	170.08 (17)	N3—C21—C22—C23	−179.5 (12)
O7—Mo2—O5—Mo1	−81.38 (19)	C18—C19—C20—N3	168.1 (8)
O8—Mo2—O5—Mo1	32.2 (3)	C20—N3—C21—C22	170.1 (8)
O8—Mo3—O10—Mo2ⁱ	12.3 (4)	C21—N3—C20—C19	60.7 (9)
O9—Mo3—O10—Mo2ⁱ	−174.29 (16)	C21—C22—C23—C24	180.0 (14)
O10ⁱ—Mo2—O5—Mo1	91.78 (17)	C17X—C18—C19—C20	−95.2 (19)
O11ⁱ—Mo1—O2—Mo4ⁱ	−13.91 (15)	C17—C18—C19—C20	−176.1 (12)
O11—Mo3—O10—Mo2ⁱ	−67.48 (17)	N4—C29—C30—C31	64 (2)
O15—Mo5—O14—Mo4	130.5 (8)	N4—C29—C30X—C31X	168 (2)
O16—Mo5—O14—Mo4	6.5 (9)	C25—C26—C27—C28	−175.7 (8)
O17—Mo5—O14—Mo4	−112.0 (9)	C26—C27—C28—N4	178.8 (8)
N1—C5—C6—C7	−170.0 (7)	C28—N4—C29—C30	52.8 (12)
C1—C2—C3—C4	178.8 (7)	C28—N4—C29—C30X	60.7 (19)
C2—C3—C4—N1	−172.8 (6)	C29—N4—C28—C27	57.9 (9)
C4—N1—C5—C6	−77.2 (8)	C29—C30—C31—C32	63 (3)
C5—N1—C4—C3	−78.5 (7)	C29—C30X—C31X—C32X	−70 (4)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···O2ⁱⁱ	0.91	1.72	2.627 (6)	172
N1—H1B···O10ⁱⁱ	0.91	1.97	2.755 (6)	143
N2—H2C···O15	0.91	1.91	2.778 (6)	160
N2—H2D···O7ⁱⁱⁱ	0.91	1.90	2.812 (5)	176
N3—H3A···O15^iv	0.91	1.87	2.770 (6)	172
N3—H3B···O17	0.91	1.88	2.786 (6)	176
N4—H4A···O11	0.91	1.80	2.695 (6)	166
N4—H4B···O16	0.91	1.86	2.762 (7)	172

Symmetry codes: (ii) −x+2, −y+1, −z+1; (iii) −x+1, y+1/2, −z+3/2; (iv) −x+1, −y+1, −z+2.

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Octa­kis(di­butyl­ammonium) deca­molybdate(VI)

Supporting information

Key indicators

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Octakis(dibutylammonium) decamolybdate(VI)