A new hybrid Keggin-type molybdophosphate: (H2phen)[Cu(phen)2][PMo12O40]

Li, M.-X.; Yu, L.; Bi, D.-Q.; Wang, J.-P.

doi:10.1107/S1600536806036506

A new hybrid Keggin-type molybdophosphate: (H₂phen)[Cu(phen)₂][PMo₁₂O₄₀]

M.-X. Li, L. Yu, D.-Q. Bi and J.-P. Wang

An organic–inorganic hybrid compound constructed from a Keggin-type molybdophosphate polyoxoanion, a Cu^I coordination cation and a protonated 1,10-phenanthroline subunit, namely 1,10-phenanthrolinium bis(1,10-phenanthroline)copper(I) dodecamolybdophosphate, (C₁₂H₁₀N₂)[Cu(C₁₂H₈N₂)₂][PMo₁₂O₄₀] or (H₂phen)[Cu(phen)₂][PMo₁₂O₄₀], has been prepared under hydrothermal conditions and structurally characterized by single-crystal X-ray diffraction. The polyoxoanion is constructed from a central PO₄ tetrahedron which shares its O atoms with four {Mo₃O₁₆} trinuclear groups, each of which is made up of three edge-sharing {MoO₆} octahedra. In the [Cu(phen)₂]⁺ counter-cation, the Cu atom is coordinated by four N atoms from two 1,10-phenanthroline ligands.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806036506/bc3014sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806036506/bc3014Isup2.hkl Contains datablock I

CCDC reference: 623983

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
H-atom completeness 93%
R factor = 0.026
wR factor = 0.047
Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O6     ..  N5      ..       2.85 Ang.

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.95
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C14    -   C15     ..       5.18 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo1    -   O21     ..       5.72 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo9    -   O22     ..       5.05 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo10   -   O16     ..       7.63 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo10   -   O23     ..       8.13 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo11   -   O22     ..       6.43 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo12   -   O16     ..       5.22 su
PLAT432_ALERT_2_C Short Inter X...Y Contact  O9     ..  C24     ..       2.99 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  O11    ..  C24     ..       3.00 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1
              Mo12 O40 P
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              C24 H16 Cu N4
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3
              C12 H8 N2

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C36 H26 Cu1 Mo12 N6 O40 P1
            Atom count from the _atom_site data:  C36 H24 Cu1 Mo12 N6 O40 P1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C36 H26 Cu Mo12 N6 O40 P
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        144.00    144.00    0.00
           H        104.00     96.00    8.00
           Cu         4.00      4.00    0.00
           Mo        48.00     48.00    0.00
           N         24.00     24.00    0.00
           O        160.00    160.00    0.00
           P          4.00      4.00    0.00
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _reflns_number_total              10001
           Count of symmetry unique reflns         5555
           Completeness (_total/calc)            180.04%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4446
           Fraction of Friedel pairs measured     0.800
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

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

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

Computing details top

Data collection: R-AXIS [reference?]; cell refinement: R-AXIS; data reduction: R-AXIS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: TEXSAN (Molecular Structure Corporation, 1999); software used to prepare material for publication: TEXSAN.

1,10-phenanthrolinium bis(1,10-phenanthroline)copper(I) dodecamolybdophosphate, (C₁₂H₁₀N₂)[Cu(C₁₂H₈N₂)₂][PMo₁₂O₄₀] top

Crystal data top

(C₁₂H₁₀N₂)[Cu(C₁₂H₈N₂)₂][PMo₁₂O₄₀]	F(000) = 4608
M_r = 2428.42	D_x = 2.831 Mg m⁻³
Orthorhombic, P2₁2₁2₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 250 reflections
a = 12.2382 (15) Å	θ = 2.5–25°
b = 21.031 (3) Å	µ = 3.05 mm⁻¹
c = 22.140 (3) Å	T = 293 K
V = 5698.4 (12) Å³	Block, blue
Z = 4	0.26 × 0.18 × 0.17 mm

Data collection top

Rigaku R-AXIS RAPID image plate diffractometer	10001 independent reflections
Radiation source: fine-focus sealed tube	9169 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.034
oscillation frames scans	θ_max = 25.0°, θ_min = 2.1°
Absorption correction: empirical (using intensity measurements) [reference?]	h = −14→14
T_min = 0.505, T_max = 0.625	k = −25→24
29691 measured reflections	l = −19→26

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.026	H-atom parameters constrained
wR(F²) = 0.047	w = 1/[σ²(F_o²) + (0.016P)² + 0.1397P] where P = (F_o² + 2F_c²)/3
S = 1.04	(Δ/σ)_max = 0.003
10001 reflections	Δρ_max = 0.43 e Å⁻³
865 parameters	Δρ_min = −0.45 e Å⁻³
0 restraints	Absolute structure: Flack (1983), 4446 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.043 (16)

Special details top

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

	x	y	z	U_iso*/U_eq
Cu	3.00421 (5)	−1.27940 (3)	0.29435 (3)	0.03534 (15)
P	2.17223 (9)	−0.98497 (5)	0.43902 (5)	0.0182 (2)
Mo1	2.45478 (3)	−0.940319 (18)	0.44332 (2)	0.03347 (11)
Mo2	2.38665 (3)	−1.097819 (17)	0.449965 (18)	0.02582 (10)
Mo3	2.35842 (3)	−1.016435 (19)	0.317785 (18)	0.02861 (10)
Mo4	2.23166 (3)	−0.819620 (17)	0.439392 (18)	0.02639 (10)
Mo5	2.14669 (3)	−0.889653 (16)	0.309133 (16)	0.02040 (9)
Mo6	1.96522 (3)	−0.865099 (16)	0.424115 (18)	0.02479 (10)
Mo7	2.06291 (3)	−1.057690 (17)	0.307341 (17)	0.02602 (10)
Mo8	1.89448 (3)	−1.036646 (17)	0.427822 (19)	0.02755 (10)
Mo9	2.09684 (3)	−1.147834 (16)	0.433393 (19)	0.02799 (10)
Mo10	2.00140 (3)	−0.956485 (18)	0.565129 (17)	0.02806 (10)
Mo11	2.19335 (3)	−1.072635 (17)	0.576321 (18)	0.02722 (10)
Mo12	2.27404 (3)	−0.918090 (18)	0.576035 (18)	0.03093 (10)
O1	2.5767 (3)	−0.90728 (15)	0.45507 (16)	0.0479 (10)
O2	2.4661 (2)	−1.16141 (13)	0.46176 (14)	0.0375 (9)
O3	2.4209 (3)	−1.02668 (15)	0.25167 (13)	0.0404 (9)
O4	2.2793 (3)	−0.74587 (13)	0.44890 (14)	0.0370 (9)
O5	2.1332 (2)	−0.85724 (14)	0.23992 (12)	0.0295 (8)
O6	1.8548 (2)	−0.81790 (13)	0.42771 (13)	0.0326 (8)
O7	2.0307 (3)	−1.08120 (14)	0.23781 (13)	0.0357 (9)
O8	1.7591 (2)	−1.04733 (13)	0.43217 (14)	0.0367 (8)
O9	2.0863 (2)	−1.22657 (13)	0.44186 (14)	0.0362 (8)
O10	1.8996 (3)	−0.94122 (15)	0.61445 (13)	0.0409 (9)
O11	2.2139 (3)	−1.12662 (13)	0.63070 (13)	0.0358 (9)
O12	2.3335 (3)	−0.87416 (15)	0.62993 (14)	0.0460 (10)
O13	2.2205 (2)	−1.05562 (12)	0.30457 (13)	0.0278 (8)
O14	2.0702 (2)	−0.96850 (12)	0.29891 (13)	0.0270 (8)
O15	2.4850 (2)	−1.02955 (13)	0.46082 (13)	0.0289 (8)
O16	2.1200 (2)	−0.91180 (13)	0.60147 (12)	0.0284 (8)
O17	2.3643 (2)	−0.86936 (12)	0.42580 (13)	0.0305 (8)
O18	2.2739 (2)	−1.00052 (13)	0.60840 (13)	0.0291 (8)
O19	2.0637 (2)	−1.03344 (13)	0.60120 (13)	0.0272 (8)
O20	2.2351 (2)	−0.85313 (13)	0.51750 (13)	0.0289 (8)
O21	2.3911 (2)	−0.93694 (13)	0.52343 (13)	0.0312 (8)
O22	2.1183 (2)	−1.12023 (12)	0.51621 (13)	0.0269 (8)
O23	1.9309 (2)	−1.01282 (12)	0.50900 (13)	0.0262 (8)
O24	2.2739 (2)	−0.93672 (13)	0.30496 (12)	0.0265 (7)
O25	2.4602 (2)	−0.96157 (13)	0.35969 (13)	0.0285 (8)
O26	2.3217 (2)	−1.08688 (13)	0.52473 (12)	0.0281 (8)
O27	2.0078 (2)	−0.85731 (12)	0.34322 (12)	0.0254 (7)
O28	2.4096 (2)	−1.08516 (12)	0.36235 (12)	0.0276 (8)
O29	1.9835 (2)	−0.89292 (12)	0.50796 (12)	0.0265 (8)
O30	1.9469 (2)	−1.12019 (12)	0.44229 (13)	0.0280 (8)
O31	2.0774 (2)	−1.13832 (12)	0.34915 (13)	0.0256 (8)
O32	2.0795 (2)	−0.80380 (12)	0.44391 (13)	0.0281 (8)
O33	2.2152 (2)	−0.82284 (12)	0.35228 (13)	0.0258 (8)
O34	1.9079 (2)	−0.94660 (12)	0.41142 (12)	0.0267 (8)
O35	2.2499 (2)	−1.13751 (12)	0.42520 (13)	0.0273 (7)
O36	1.9218 (2)	−1.05146 (13)	0.34333 (12)	0.0262 (8)
O37	2.2897 (2)	−1.00233 (11)	0.42104 (12)	0.0210 (7)
O38	2.0925 (2)	−1.03425 (11)	0.41351 (12)	0.0197 (7)
O39	2.1435 (2)	−0.91919 (12)	0.41367 (11)	0.0194 (7)
O40	2.1637 (2)	−0.98390 (12)	0.50808 (12)	0.0219 (7)
N1	3.0648 (3)	−1.34874 (17)	0.34370 (16)	0.0329 (10)
N2	3.1627 (3)	−1.25617 (17)	0.28393 (16)	0.0308 (10)
N3	2.9340 (3)	−1.22176 (16)	0.23642 (15)	0.0255 (9)
N4	2.8824 (3)	−1.25104 (16)	0.35003 (16)	0.0281 (10)
N5	2.6490 (3)	−0.79569 (17)	0.37181 (17)	0.0358 (11)
N6	2.7532 (3)	−0.88604 (17)	0.30869 (17)	0.0357 (10)
C1	3.0172 (4)	−1.3987 (2)	0.3673 (2)	0.0474 (15)
H1A	2.9454	−1.4075	0.3563	0.057*
C2	3.0690 (4)	−1.4396 (2)	0.4084 (2)	0.0503 (16)
H2A	3.0339	−1.4757	0.4230	0.060*
C3	3.1711 (5)	−1.4249 (2)	0.4259 (2)	0.0521 (16)
H3A	3.2052	−1.4501	0.4548	0.063*
C4	3.2274 (4)	−1.3731 (2)	0.4020 (2)	0.0445 (15)
C5	3.1701 (4)	−1.3369 (2)	0.3587 (2)	0.0319 (13)
C6	3.3354 (5)	−1.3533 (3)	0.4160 (2)	0.0549 (17)
H6B	3.3734	−1.3755	0.4456	0.066*
C7	3.3852 (4)	−1.3048 (2)	0.3891 (2)	0.0498 (16)
H7A	3.4554	−1.2933	0.4009	0.060*
C8	3.3305 (4)	−1.2699 (2)	0.3416 (2)	0.0392 (14)
C9	3.2230 (4)	−1.28607 (19)	0.3282 (2)	0.0281 (12)
C10	3.3777 (4)	−1.2214 (2)	0.3072 (2)	0.0444 (14)
H10A	3.4494	−1.2090	0.3146	0.053*
C11	3.3194 (4)	−1.1920 (2)	0.2628 (2)	0.0456 (15)
H11A	3.3512	−1.1603	0.2395	0.055*
C12	3.2117 (4)	−1.2102 (2)	0.2530 (2)	0.0365 (14)
H12A	3.1720	−1.1891	0.2233	0.044*
C13	2.9577 (4)	−1.21043 (19)	0.1789 (2)	0.0340 (13)
H13A	3.0178	−1.2307	0.1618	0.041*
C14	2.8966 (4)	−1.1697 (2)	0.1433 (2)	0.0446 (15)
H14A	2.9168	−1.1619	0.1035	0.054*
C15	2.8068 (4)	−1.1412 (2)	0.1669 (3)	0.0487 (16)
H15A	2.7647	−1.1143	0.1430	0.058*
C16	2.7774 (4)	−1.1519 (2)	0.2269 (3)	0.0423 (15)
C17	2.8438 (4)	−1.1935 (2)	0.2599 (2)	0.0302 (12)
C18	2.6852 (4)	−1.1246 (3)	0.2563 (3)	0.0555 (18)
H18A	2.6397	−1.0975	0.2347	0.067*
C19	2.6623 (4)	−1.1369 (2)	0.3140 (3)	0.0573 (18)
H19A	2.6028	−1.1170	0.3320	0.069*
C20	2.7265 (4)	−1.1796 (2)	0.3487 (3)	0.0431 (15)
C21	2.8172 (3)	−1.20798 (19)	0.3212 (2)	0.0277 (12)
C22	2.7070 (4)	−1.1962 (2)	0.4102 (3)	0.0597 (18)
H22A	2.6493	−1.1777	0.4311	0.072*
C23	2.7725 (4)	−1.2388 (2)	0.4379 (2)	0.0473 (15)
H23A	2.7597	−1.2504	0.4778	0.057*
C24	2.8600 (4)	−1.2654 (2)	0.4060 (2)	0.0359 (13)
H24A	2.9044	−1.2947	0.4257	0.043*
C25	2.6015 (4)	−0.7496 (2)	0.4044 (2)	0.0506 (16)
H25A	2.6377	−0.7332	0.4379	0.061*
C26	2.4990 (4)	−0.7260 (2)	0.3890 (3)	0.0547 (17)
H26A	2.4673	−0.6933	0.4112	0.066*
C27	2.4461 (4)	−0.7517 (2)	0.3407 (2)	0.0457 (15)
H27A	2.3772	−0.7365	0.3304	0.055*
C28	2.4923 (4)	−0.80009 (19)	0.3063 (2)	0.0301 (12)
C29	2.5955 (4)	−0.8221 (2)	0.3231 (2)	0.0283 (12)
C30	2.4403 (4)	−0.8299 (2)	0.2567 (2)	0.0387 (14)
H30A	2.3718	−0.8158	0.2444	0.046*
C31	2.4883 (4)	−0.8784 (2)	0.2269 (2)	0.0381 (13)
H31A	2.4511	−0.8981	0.1954	0.046*
C32	2.5949 (4)	−0.9001 (2)	0.2427 (2)	0.0310 (12)
C33	2.6499 (4)	−0.87086 (19)	0.29115 (18)	0.0248 (11)
C34	2.6496 (4)	−0.9491 (2)	0.2135 (2)	0.0430 (14)
H34A	2.6158	−0.9711	0.1822	0.052*
C35	2.7532 (4)	−0.9649 (2)	0.2311 (2)	0.0465 (15)
H35A	2.7908	−0.9975	0.2117	0.056*
C36	2.8019 (4)	−0.9312 (2)	0.2789 (2)	0.0418 (14)
H36A	2.8729	−0.9419	0.2899	0.050*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu	0.0301 (3)	0.0417 (3)	0.0342 (3)	0.0143 (3)	0.0053 (3)	0.0114 (3)
P	0.0199 (5)	0.0169 (5)	0.0177 (6)	0.0002 (4)	0.0025 (5)	−0.0007 (5)
Mo1	0.0228 (2)	0.0333 (2)	0.0444 (3)	−0.00480 (18)	0.0018 (2)	−0.0026 (2)
Mo2	0.0228 (2)	0.02527 (19)	0.0294 (2)	0.00775 (17)	0.00704 (18)	0.00474 (18)
Mo3	0.0262 (2)	0.0338 (2)	0.0257 (2)	0.00576 (18)	0.00920 (19)	0.00356 (19)
Mo4	0.0333 (2)	0.02000 (18)	0.0259 (2)	−0.00334 (17)	−0.00434 (19)	−0.00132 (18)
Mo5	0.0280 (2)	0.01800 (17)	0.01518 (19)	0.00140 (16)	0.00008 (17)	0.00176 (16)
Mo6	0.0242 (2)	0.02280 (18)	0.0274 (2)	0.00612 (16)	0.00109 (18)	0.00331 (18)
Mo7	0.0315 (2)	0.02507 (19)	0.0214 (2)	−0.00431 (17)	0.00166 (18)	−0.00507 (18)
Mo8	0.02052 (19)	0.02790 (19)	0.0342 (2)	−0.00141 (17)	0.00559 (19)	−0.0040 (2)
Mo9	0.0314 (2)	0.01748 (18)	0.0351 (2)	−0.00173 (17)	−0.0033 (2)	0.00107 (19)
Mo10	0.0312 (2)	0.0325 (2)	0.0204 (2)	0.01307 (18)	0.00774 (19)	0.00223 (19)
Mo11	0.0337 (2)	0.02575 (19)	0.0222 (2)	0.00949 (17)	0.00527 (19)	0.00487 (18)
Mo12	0.0384 (2)	0.0332 (2)	0.0211 (2)	−0.00400 (19)	−0.0068 (2)	−0.00184 (19)
O1	0.0339 (19)	0.048 (2)	0.062 (2)	−0.0096 (17)	−0.0005 (18)	−0.0014 (19)
O2	0.0279 (18)	0.0418 (18)	0.043 (2)	0.0140 (15)	0.0079 (16)	0.0110 (16)
O3	0.045 (2)	0.0454 (19)	0.0305 (18)	0.0045 (17)	0.0177 (16)	0.0024 (16)
O4	0.046 (2)	0.0261 (16)	0.0391 (19)	−0.0050 (15)	−0.0035 (17)	−0.0027 (16)
O5	0.0425 (19)	0.0278 (16)	0.0181 (16)	0.0016 (15)	0.0018 (15)	−0.0018 (14)
O6	0.0332 (17)	0.0304 (16)	0.0343 (18)	0.0122 (14)	−0.0056 (16)	−0.0045 (16)
O7	0.0426 (19)	0.0354 (17)	0.0291 (17)	−0.0107 (16)	0.0031 (16)	−0.0061 (15)
O8	0.0278 (16)	0.0379 (17)	0.044 (2)	−0.0034 (15)	0.0061 (16)	−0.0043 (17)
O9	0.0409 (18)	0.0241 (15)	0.044 (2)	−0.0019 (14)	−0.0034 (17)	0.0001 (16)
O10	0.0443 (19)	0.0497 (19)	0.0286 (18)	0.0187 (17)	0.0150 (16)	0.0014 (17)
O11	0.0428 (19)	0.0332 (17)	0.0313 (18)	0.0140 (15)	0.0057 (16)	0.0098 (16)
O12	0.056 (2)	0.048 (2)	0.0339 (19)	−0.0036 (18)	−0.0119 (18)	−0.0060 (18)
O13	0.0261 (16)	0.0281 (15)	0.0293 (17)	−0.0002 (14)	0.0059 (15)	−0.0019 (15)
O14	0.0277 (17)	0.0247 (15)	0.0286 (17)	0.0003 (13)	0.0016 (14)	−0.0008 (14)
O15	0.0202 (16)	0.0322 (16)	0.0342 (18)	0.0046 (14)	0.0044 (14)	0.0032 (15)
O16	0.0346 (18)	0.0272 (15)	0.0235 (16)	0.0053 (14)	0.0001 (14)	−0.0043 (14)
O17	0.0319 (17)	0.0270 (15)	0.0328 (18)	−0.0029 (14)	−0.0026 (15)	0.0021 (15)
O18	0.0319 (17)	0.0320 (16)	0.0234 (16)	0.0059 (14)	−0.0031 (15)	0.0018 (15)
O19	0.0272 (17)	0.0276 (15)	0.0270 (16)	0.0056 (14)	0.0043 (14)	0.0054 (14)
O20	0.0333 (18)	0.0274 (15)	0.0259 (17)	0.0058 (15)	−0.0002 (15)	−0.0014 (15)
O21	0.0321 (18)	0.0337 (17)	0.0278 (17)	0.0044 (15)	−0.0016 (15)	0.0038 (15)
O22	0.0286 (17)	0.0276 (16)	0.0245 (16)	0.0013 (14)	0.0015 (14)	−0.0006 (14)
O23	0.0297 (17)	0.0248 (15)	0.0242 (16)	0.0015 (14)	0.0006 (14)	0.0012 (14)
O24	0.0246 (16)	0.0304 (15)	0.0245 (16)	0.0002 (14)	0.0041 (14)	0.0040 (15)
O25	0.0221 (16)	0.0273 (15)	0.0361 (18)	−0.0027 (14)	0.0079 (14)	0.0054 (15)
O26	0.0296 (17)	0.0288 (16)	0.0260 (17)	0.0010 (14)	0.0019 (14)	0.0052 (14)
O27	0.0317 (17)	0.0212 (14)	0.0233 (16)	0.0042 (14)	−0.0058 (14)	0.0031 (13)
O28	0.0273 (16)	0.0265 (15)	0.0291 (17)	0.0063 (14)	0.0066 (14)	0.0026 (15)
O29	0.0327 (17)	0.0204 (14)	0.0262 (16)	0.0056 (14)	0.0014 (14)	−0.0018 (14)
O30	0.0265 (16)	0.0259 (15)	0.0317 (17)	−0.0014 (13)	0.0051 (15)	0.0036 (15)
O31	0.0274 (17)	0.0198 (14)	0.0295 (17)	−0.0036 (13)	0.0056 (14)	−0.0031 (14)
O32	0.0302 (16)	0.0261 (15)	0.0280 (17)	−0.0041 (13)	−0.0027 (15)	−0.0019 (15)
O33	0.0302 (17)	0.0183 (14)	0.0289 (17)	0.0015 (13)	0.0016 (15)	0.0017 (14)
O34	0.0324 (17)	0.0235 (15)	0.0242 (16)	0.0001 (14)	0.0011 (14)	−0.0009 (14)
O35	0.0247 (16)	0.0265 (14)	0.0306 (17)	−0.0015 (13)	0.0051 (14)	−0.0016 (15)
O36	0.0276 (17)	0.0260 (15)	0.0251 (16)	−0.0006 (14)	0.0024 (14)	−0.0032 (14)
O37	0.0197 (14)	0.0216 (14)	0.0218 (15)	0.0014 (12)	0.0080 (14)	0.0014 (13)
O38	0.0218 (15)	0.0154 (13)	0.0219 (16)	−0.0007 (12)	0.0026 (13)	−0.0025 (13)
O39	0.0225 (15)	0.0192 (13)	0.0163 (15)	0.0028 (12)	−0.0007 (13)	0.0007 (13)
O40	0.0273 (16)	0.0222 (14)	0.0163 (15)	0.0021 (13)	0.0030 (13)	0.0008 (13)
N1	0.032 (2)	0.037 (2)	0.030 (2)	0.0112 (19)	0.0023 (19)	0.0103 (19)
N2	0.033 (2)	0.034 (2)	0.025 (2)	0.0141 (18)	0.0087 (19)	0.0005 (19)
N3	0.031 (2)	0.0233 (19)	0.022 (2)	−0.0024 (17)	−0.0025 (18)	−0.0031 (17)
N4	0.028 (2)	0.0268 (19)	0.029 (2)	−0.0083 (17)	0.0018 (18)	−0.0060 (18)
N5	0.042 (2)	0.031 (2)	0.035 (2)	−0.0048 (19)	−0.002 (2)	−0.0101 (19)
N6	0.039 (2)	0.033 (2)	0.035 (2)	0.0071 (19)	−0.009 (2)	−0.003 (2)
C1	0.046 (3)	0.053 (3)	0.043 (3)	0.004 (3)	0.009 (3)	0.017 (3)
C2	0.054 (4)	0.052 (3)	0.044 (3)	0.006 (3)	0.008 (3)	0.024 (3)
C3	0.074 (4)	0.051 (3)	0.032 (3)	0.015 (3)	−0.007 (3)	0.022 (3)
C4	0.052 (3)	0.050 (3)	0.031 (3)	0.021 (3)	−0.013 (3)	0.000 (3)
C5	0.043 (3)	0.034 (3)	0.018 (2)	0.015 (2)	0.001 (2)	−0.004 (2)
C6	0.070 (4)	0.060 (3)	0.035 (3)	0.019 (3)	−0.015 (3)	0.001 (3)
C7	0.045 (3)	0.054 (3)	0.050 (3)	0.011 (3)	−0.024 (3)	−0.015 (3)
C8	0.037 (3)	0.038 (3)	0.043 (3)	0.013 (2)	0.000 (3)	−0.015 (3)
C9	0.034 (3)	0.024 (2)	0.026 (3)	0.010 (2)	0.001 (2)	−0.011 (2)
C10	0.030 (3)	0.043 (3)	0.059 (4)	0.001 (2)	0.006 (3)	−0.027 (3)
C11	0.050 (3)	0.026 (3)	0.060 (4)	−0.002 (3)	0.012 (3)	−0.014 (3)
C12	0.042 (3)	0.031 (3)	0.036 (3)	0.006 (2)	0.006 (3)	0.004 (2)
C13	0.044 (3)	0.023 (2)	0.034 (3)	−0.001 (2)	−0.010 (2)	−0.005 (2)
C14	0.064 (4)	0.028 (3)	0.042 (3)	−0.015 (3)	−0.030 (3)	0.009 (2)
C15	0.042 (3)	0.034 (3)	0.070 (4)	0.005 (3)	−0.028 (3)	0.010 (3)
C16	0.034 (3)	0.030 (3)	0.063 (4)	0.000 (2)	−0.022 (3)	−0.004 (3)
C17	0.022 (2)	0.022 (2)	0.047 (3)	−0.003 (2)	−0.008 (2)	−0.008 (2)
C18	0.026 (3)	0.043 (3)	0.097 (5)	0.009 (3)	−0.012 (3)	−0.007 (3)
C19	0.027 (3)	0.033 (3)	0.112 (5)	0.015 (2)	0.004 (3)	−0.013 (4)
C20	0.029 (3)	0.036 (3)	0.065 (4)	−0.005 (2)	0.001 (3)	−0.014 (3)
C21	0.018 (2)	0.022 (2)	0.044 (3)	−0.0016 (19)	−0.003 (2)	−0.005 (2)
C22	0.040 (3)	0.048 (3)	0.091 (5)	−0.008 (3)	0.029 (3)	−0.030 (3)
C23	0.042 (3)	0.048 (3)	0.052 (3)	−0.017 (3)	0.036 (3)	−0.015 (3)
C24	0.033 (3)	0.033 (3)	0.041 (3)	−0.012 (2)	0.007 (2)	−0.003 (2)
C25	0.052 (3)	0.056 (3)	0.044 (3)	−0.025 (3)	0.010 (3)	−0.022 (3)
C26	0.053 (4)	0.029 (3)	0.082 (4)	−0.008 (3)	0.026 (3)	−0.025 (3)
C27	0.040 (3)	0.035 (3)	0.062 (4)	0.000 (3)	0.009 (3)	0.003 (3)
C28	0.029 (3)	0.024 (2)	0.037 (3)	0.001 (2)	0.002 (2)	0.005 (2)
C29	0.028 (2)	0.027 (2)	0.030 (3)	−0.007 (2)	0.000 (2)	0.002 (2)
C30	0.023 (3)	0.052 (3)	0.040 (3)	−0.001 (2)	−0.006 (2)	0.007 (3)
C31	0.041 (3)	0.048 (3)	0.026 (3)	−0.015 (3)	−0.012 (2)	−0.002 (2)
C32	0.036 (3)	0.030 (3)	0.027 (3)	−0.007 (2)	0.002 (2)	0.003 (2)
C33	0.037 (3)	0.022 (2)	0.015 (2)	−0.008 (2)	−0.001 (2)	−0.0001 (19)
C34	0.053 (3)	0.039 (3)	0.037 (3)	−0.013 (3)	−0.001 (3)	−0.014 (3)
C35	0.059 (4)	0.033 (3)	0.047 (3)	0.002 (3)	0.016 (3)	−0.006 (3)
C36	0.047 (3)	0.037 (3)	0.042 (3)	0.008 (3)	−0.003 (3)	0.001 (3)

Geometric parameters (Å, º) top

Cu—N3	1.963 (3)	Mo12—O21	1.888 (3)
Cu—N1	1.968 (4)	Mo12—O20	1.942 (3)
Cu—N2	2.014 (4)	Mo12—O16	1.972 (3)
Cu—N4	2.024 (4)	Mo12—O40	2.450 (3)
P—O38	1.531 (3)	N1—C1	1.311 (6)
P—O40	1.533 (3)	N1—C5	1.353 (6)
P—O39	1.534 (3)	N2—C12	1.328 (5)
P—O37	1.536 (3)	N2—C9	1.378 (5)
Mo1—O1	1.667 (3)	N3—C13	1.327 (5)
Mo1—O17	1.898 (3)	N3—C17	1.357 (5)
Mo1—O25	1.906 (3)	N4—C24	1.305 (5)
Mo1—O21	1.939 (3)	N4—C21	1.366 (5)
Mo1—O15	1.952 (3)	N5—C25	1.341 (6)
Mo1—O37	2.454 (3)	N5—C29	1.378 (5)
Mo2—O2	1.674 (3)	N6—C36	1.302 (6)
Mo2—O26	1.851 (3)	N6—C33	1.361 (5)
Mo2—O15	1.889 (3)	C1—C2	1.402 (7)
Mo2—O35	1.949 (3)	C1—H1A	0.9300
Mo2—O28	1.978 (3)	C2—C3	1.344 (7)
Mo2—O37	2.419 (3)	C2—H2A	0.9300
Mo3—O3	1.665 (3)	C3—C4	1.392 (7)
Mo3—O28	1.859 (3)	C3—H3A	0.9300
Mo3—O13	1.901 (3)	C4—C5	1.412 (6)
Mo3—O25	1.935 (3)	C4—C6	1.420 (7)
Mo3—O24	1.990 (3)	C5—C9	1.420 (6)
Mo3—O37	2.454 (3)	C6—C7	1.327 (7)
Mo4—O4	1.670 (3)	C6—H6B	0.9300
Mo4—O20	1.868 (3)	C7—C8	1.447 (7)
Mo4—O32	1.894 (3)	C7—H7A	0.9300
Mo4—O33	1.940 (3)	C8—C9	1.392 (6)
Mo4—O17	1.955 (3)	C8—C10	1.398 (7)
Mo4—O39	2.424 (3)	C10—C11	1.362 (7)
Mo5—O5	1.685 (3)	C10—H10A	0.9300
Mo5—O24	1.847 (3)	C11—C12	1.390 (7)
Mo5—O33	1.895 (3)	C11—H11A	0.9300
Mo5—O14	1.918 (3)	C12—H12A	0.9300
Mo5—O27	1.980 (3)	C13—C14	1.384 (6)
Mo5—O39	2.397 (3)	C13—H13A	0.9300
Mo6—O6	1.679 (3)	C14—C15	1.356 (7)
Mo6—O27	1.873 (3)	C14—H14A	0.9300
Mo6—O34	1.873 (3)	C15—C16	1.394 (8)
Mo6—O32	1.952 (3)	C15—H15A	0.9300
Mo6—O29	1.959 (3)	C16—C17	1.399 (6)
Mo6—O39	2.471 (3)	C16—C18	1.424 (7)
Mo7—O7	1.664 (3)	C17—C21	1.428 (6)
Mo7—O14	1.887 (3)	C18—C19	1.334 (8)
Mo7—O36	1.907 (3)	C18—H18A	0.9300
Mo7—O13	1.930 (3)	C19—C20	1.419 (7)
Mo7—O31	1.940 (3)	C19—H19A	0.9300
Mo7—O38	2.429 (3)	C20—C21	1.400 (6)
Mo8—O8	1.675 (3)	C20—C22	1.424 (8)
Mo8—O30	1.897 (3)	C22—C23	1.351 (7)
Mo8—O23	1.918 (3)	C22—H22A	0.9300
Mo8—O36	1.926 (3)	C23—C24	1.399 (6)
Mo8—O34	1.935 (3)	C23—H23A	0.9300
Mo8—O38	2.445 (3)	C24—H24A	0.9300
Mo9—O9	1.671 (3)	C25—C26	1.392 (7)
Mo9—O31	1.891 (3)	C25—H25A	0.9300
Mo9—O35	1.895 (3)	C26—C27	1.362 (7)
Mo9—O30	1.935 (3)	C26—H26A	0.9300
Mo9—O22	1.941 (3)	C27—C28	1.391 (6)
Mo9—O38	2.430 (2)	C27—H27A	0.9300
Mo10—O10	1.687 (3)	C28—C29	1.397 (6)
Mo10—O29	1.854 (3)	C28—C30	1.415 (6)
Mo10—O16	1.907 (3)	C29—C33	1.412 (6)
Mo10—O23	1.921 (3)	C30—C31	1.349 (6)
Mo10—O19	1.959 (3)	C30—H30A	0.9300
Mo10—O40	2.423 (3)	C31—C32	1.425 (7)
Mo11—O11	1.674 (3)	C31—H31A	0.9300
Mo11—O19	1.871 (3)	C32—C34	1.389 (6)
Mo11—O22	1.902 (3)	C32—C33	1.407 (6)
Mo11—O18	1.943 (3)	C34—C35	1.367 (7)
Mo11—O26	1.965 (3)	C34—H34A	0.9300
Mo11—O40	2.428 (3)	C35—C36	1.407 (7)
Mo12—O12	1.675 (3)	C35—H35A	0.9300
Mo12—O18	1.876 (3)	C36—H36A	0.9300

N3—Cu—N1	170.30 (15)	O18—Mo12—O20	154.78 (12)
N3—Cu—N2	101.36 (15)	O21—Mo12—O20	85.53 (12)
N1—Cu—N2	83.13 (15)	O12—Mo12—O16	100.06 (14)
N3—Cu—N4	83.90 (14)	O18—Mo12—O16	87.24 (12)
N1—Cu—N4	99.08 (15)	O21—Mo12—O16	156.27 (12)
N2—Cu—N4	135.06 (14)	O20—Mo12—O16	84.78 (12)
O38—P—O40	109.53 (15)	O12—Mo12—O40	171.20 (13)
O38—P—O39	109.23 (15)	O18—Mo12—O40	73.26 (11)
O40—P—O39	109.64 (15)	O21—Mo12—O40	85.46 (11)
O38—P—O37	109.88 (15)	O20—Mo12—O40	81.52 (10)
O40—P—O37	109.02 (16)	O16—Mo12—O40	71.72 (10)
O39—P—O37	109.53 (15)	Mo3—O13—Mo7	153.14 (16)
O1—Mo1—O17	103.08 (14)	Mo7—O14—Mo5	150.54 (16)
O1—Mo1—O25	102.60 (14)	Mo2—O15—Mo1	125.78 (15)
O17—Mo1—O25	90.35 (12)	Mo10—O16—Mo12	125.04 (14)
O1—Mo1—O21	101.65 (15)	Mo1—O17—Mo4	150.88 (16)
O17—Mo1—O21	85.62 (12)	Mo12—O18—Mo11	125.61 (15)
O25—Mo1—O21	155.70 (12)	Mo11—O19—Mo10	125.04 (15)
O1—Mo1—O15	101.54 (14)	Mo4—O20—Mo12	152.70 (16)
O17—Mo1—O15	155.12 (12)	Mo12—O21—Mo1	151.29 (17)
O25—Mo1—O15	87.75 (12)	Mo11—O22—Mo9	152.12 (16)
O21—Mo1—O15	85.98 (12)	Mo8—O23—Mo10	150.62 (16)
O1—Mo1—O37	171.82 (13)	Mo5—O24—Mo3	151.93 (16)
O17—Mo1—O37	84.08 (10)	Mo1—O25—Mo3	125.68 (14)
O25—Mo1—O37	73.07 (10)	Mo2—O26—Mo11	151.92 (16)
O21—Mo1—O37	82.67 (11)	Mo6—O27—Mo5	125.00 (14)
O15—Mo1—O37	71.65 (10)	Mo3—O28—Mo2	125.28 (14)
O2—Mo2—O26	102.09 (13)	Mo10—O29—Mo6	151.12 (15)
O2—Mo2—O15	102.53 (13)	Mo8—O30—Mo9	125.54 (14)
O26—Mo2—O15	93.76 (12)	Mo9—O31—Mo7	125.08 (14)
O2—Mo2—O35	101.57 (13)	Mo4—O32—Mo6	125.20 (14)
O26—Mo2—O35	86.34 (12)	Mo5—O33—Mo4	124.95 (14)
O15—Mo2—O35	155.32 (12)	Mo6—O34—Mo8	154.01 (16)
O2—Mo2—O28	100.26 (13)	Mo9—O35—Mo2	150.59 (16)
O26—Mo2—O28	157.12 (12)	Mo7—O36—Mo8	125.04 (15)
O15—Mo2—O28	86.11 (12)	P—O37—Mo2	126.00 (14)
O35—Mo2—O28	84.45 (12)	P—O37—Mo3	126.22 (15)
O2—Mo2—O37	171.68 (12)	Mo2—O37—Mo3	88.75 (8)
O26—Mo2—O37	85.58 (11)	P—O37—Mo1	126.31 (14)
O15—Mo2—O37	73.45 (10)	Mo2—O37—Mo1	89.10 (9)
O35—Mo2—O37	81.96 (10)	Mo3—O37—Mo1	88.26 (8)
O28—Mo2—O37	72.43 (10)	P—O38—Mo7	126.12 (14)
O3—Mo3—O28	102.20 (14)	P—O38—Mo9	125.79 (15)
O3—Mo3—O13	102.49 (14)	Mo7—O38—Mo9	88.80 (8)
O28—Mo3—O13	92.49 (12)	P—O38—Mo8	126.70 (14)
O3—Mo3—O25	101.71 (14)	Mo7—O38—Mo8	88.47 (9)
O28—Mo3—O25	89.57 (12)	Mo9—O38—Mo8	88.73 (8)
O13—Mo3—O25	154.68 (12)	P—O39—Mo5	125.69 (14)
O3—Mo3—O24	102.84 (13)	P—O39—Mo4	126.24 (14)
O28—Mo3—O24	154.93 (12)	Mo5—O39—Mo4	89.75 (8)
O13—Mo3—O24	83.20 (11)	P—O39—Mo6	125.69 (15)
O25—Mo3—O24	84.31 (11)	Mo5—O39—Mo6	89.17 (8)
O3—Mo3—O37	172.65 (13)	Mo4—O39—Mo6	88.47 (8)
O28—Mo3—O37	73.43 (10)	P—O40—Mo10	125.41 (15)
O13—Mo3—O37	83.78 (10)	P—O40—Mo11	126.81 (15)
O25—Mo3—O37	72.65 (10)	Mo10—O40—Mo11	88.92 (9)
O24—Mo3—O37	81.54 (10)	P—O40—Mo12	125.68 (15)
O4—Mo4—O20	103.04 (14)	Mo10—O40—Mo12	89.84 (9)
O4—Mo4—O32	100.00 (13)	Mo11—O40—Mo12	88.26 (9)
O20—Mo4—O32	92.28 (12)	C1—N1—C5	118.2 (4)
O4—Mo4—O33	101.18 (13)	C1—N1—Cu	130.4 (3)
O20—Mo4—O33	155.43 (12)	C5—N1—Cu	111.0 (3)
O32—Mo4—O33	87.51 (12)	C12—N2—C9	117.2 (4)
O4—Mo4—O17	103.07 (13)	C12—N2—Cu	132.1 (3)
O20—Mo4—O17	85.51 (12)	C9—N2—Cu	108.9 (3)
O32—Mo4—O17	156.73 (11)	C13—N3—C17	117.8 (4)
O33—Mo4—O17	85.10 (12)	C13—N3—Cu	130.0 (3)
O4—Mo4—O39	170.89 (12)	C17—N3—Cu	112.1 (3)
O20—Mo4—O39	84.36 (10)	C24—N4—C21	118.4 (4)
O32—Mo4—O39	74.13 (10)	C24—N4—Cu	131.7 (3)
O33—Mo4—O39	71.95 (10)	C21—N4—Cu	109.9 (3)
O17—Mo4—O39	82.61 (10)	C25—N5—C29	120.4 (4)
O5—Mo5—O24	104.70 (13)	C36—N6—C33	116.9 (4)
O5—Mo5—O33	101.64 (13)	N1—C1—C2	123.3 (5)
O24—Mo5—O33	92.85 (12)	N1—C1—H1A	118.3
O5—Mo5—O14	101.22 (13)	C2—C1—H1A	118.3
O24—Mo5—O14	86.69 (12)	C3—C2—C1	117.7 (5)
O33—Mo5—O14	156.46 (12)	C3—C2—H2A	121.1
O5—Mo5—O27	97.10 (13)	C1—C2—H2A	121.1
O24—Mo5—O27	157.90 (11)	C2—C3—C4	122.1 (5)
O33—Mo5—O27	86.15 (12)	C2—C3—H3A	119.0
O14—Mo5—O27	85.57 (11)	C4—C3—H3A	119.0
O5—Mo5—O39	168.91 (12)	C3—C4—C5	115.7 (5)
O24—Mo5—O39	85.59 (10)	C3—C4—C6	127.5 (5)
O33—Mo5—O39	73.30 (10)	C5—C4—C6	116.9 (5)
O14—Mo5—O39	83.21 (10)	N1—C5—C4	122.7 (4)
O27—Mo5—O39	72.96 (10)	N1—C5—C9	117.1 (4)
O6—Mo6—O27	102.59 (13)	C4—C5—C9	120.2 (5)
O6—Mo6—O34	104.26 (13)	C7—C6—C4	123.7 (5)
O27—Mo6—O34	92.35 (12)	C7—C6—H6B	118.1
O6—Mo6—O32	100.12 (13)	C4—C6—H6B	118.1
O27—Mo6—O32	87.56 (12)	C6—C7—C8	120.2 (5)
O34—Mo6—O32	155.02 (12)	C6—C7—H7A	119.9
O6—Mo6—O29	102.92 (13)	C8—C7—H7A	119.9
O27—Mo6—O29	154.23 (12)	C9—C8—C10	116.9 (4)
O34—Mo6—O29	84.93 (11)	C9—C8—C7	117.9 (5)
O32—Mo6—O29	84.42 (12)	C10—C8—C7	125.2 (5)
O6—Mo6—O39	170.87 (12)	N2—C9—C8	123.1 (4)
O27—Mo6—O39	72.83 (10)	N2—C9—C5	115.9 (4)
O34—Mo6—O39	84.01 (11)	C8—C9—C5	120.9 (4)
O32—Mo6—O39	72.09 (10)	C11—C10—C8	120.5 (5)
O29—Mo6—O39	81.40 (10)	C11—C10—H10A	119.7
O7—Mo7—O14	102.41 (13)	C8—C10—H10A	119.7
O7—Mo7—O36	101.09 (14)	C10—C11—C12	119.1 (5)
O14—Mo7—O36	90.89 (12)	C10—C11—H11A	120.5
O7—Mo7—O13	102.36 (14)	C12—C11—H11A	120.5
O14—Mo7—O13	85.84 (11)	N2—C12—C11	123.1 (5)
O36—Mo7—O13	156.48 (12)	N2—C12—H12A	118.4
O7—Mo7—O31	101.73 (13)	C11—C12—H12A	118.4
O14—Mo7—O31	155.74 (12)	N3—C13—C14	122.7 (5)
O36—Mo7—O31	86.75 (12)	N3—C13—H13A	118.7
O13—Mo7—O31	86.78 (12)	C14—C13—H13A	118.7
O7—Mo7—O38	172.23 (12)	C15—C14—C13	119.5 (5)
O14—Mo7—O38	83.51 (10)	C15—C14—H14A	120.3
O36—Mo7—O38	73.55 (10)	C13—C14—H14A	120.3
O13—Mo7—O38	82.94 (10)	C14—C15—C16	120.3 (5)
O31—Mo7—O38	72.66 (10)	C14—C15—H15A	119.8
O8—Mo8—O30	101.56 (13)	C16—C15—H15A	119.8
O8—Mo8—O23	102.20 (14)	C15—C16—C17	116.6 (5)
O30—Mo8—O23	90.29 (12)	C15—C16—C18	125.1 (5)
O8—Mo8—O36	101.87 (14)	C17—C16—C18	118.3 (5)
O30—Mo8—O36	87.46 (12)	N3—C17—C16	123.1 (4)
O23—Mo8—O36	155.78 (12)	N3—C17—C21	117.1 (4)
O8—Mo8—O34	103.04 (13)	C16—C17—C21	119.8 (4)
O30—Mo8—O34	155.40 (12)	C19—C18—C16	121.8 (5)
O23—Mo8—O34	84.29 (11)	C19—C18—H18A	119.1
O36—Mo8—O34	87.79 (11)	C16—C18—H18A	119.1
O8—Mo8—O38	172.29 (12)	C18—C19—C20	121.7 (5)
O30—Mo8—O38	72.91 (10)	C18—C19—H19A	119.2
O23—Mo8—O38	83.42 (11)	C20—C19—H19A	119.2
O36—Mo8—O38	72.87 (10)	C21—C20—C19	118.2 (5)
O34—Mo8—O38	82.63 (10)	C21—C20—C22	116.4 (5)
O9—Mo9—O31	101.87 (13)	C19—C20—C22	125.4 (5)
O9—Mo9—O35	101.58 (13)	N4—C21—C20	122.8 (4)
O31—Mo9—O35	91.04 (12)	N4—C21—C17	116.9 (4)
O9—Mo9—O30	102.28 (13)	C20—C21—C17	120.3 (4)
O31—Mo9—O30	87.08 (12)	C23—C22—C20	119.8 (5)
O35—Mo9—O30	155.93 (11)	C23—C22—H22A	120.1
O9—Mo9—O22	101.58 (13)	C20—C22—H22A	120.1
O31—Mo9—O22	156.51 (11)	C22—C23—C24	119.3 (5)
O35—Mo9—O22	85.53 (12)	C22—C23—H23A	120.3
O30—Mo9—O22	86.71 (12)	C24—C23—H23A	120.3
O9—Mo9—O38	173.06 (12)	N4—C24—C23	123.2 (5)
O31—Mo9—O38	73.41 (10)	N4—C24—H24A	118.4
O35—Mo9—O38	83.77 (10)	C23—C24—H24A	118.4
O30—Mo9—O38	72.69 (10)	N5—C25—C26	121.1 (5)
O22—Mo9—O38	83.11 (10)	N5—C25—H25A	119.4
O10—Mo10—O29	102.56 (14)	C26—C25—H25A	119.4
O10—Mo10—O16	101.25 (14)	C27—C26—C25	118.6 (5)
O29—Mo10—O16	91.30 (12)	C27—C26—H26A	120.7
O10—Mo10—O23	101.81 (14)	C25—C26—H26A	120.7
O29—Mo10—O23	87.14 (12)	C26—C27—C28	121.8 (5)
O16—Mo10—O23	156.66 (12)	C26—C27—H27A	119.1
O10—Mo10—O19	100.41 (13)	C28—C27—H27A	119.1
O29—Mo10—O19	156.91 (12)	C27—C28—C29	117.6 (4)
O16—Mo10—O19	86.49 (12)	C27—C28—C30	124.5 (4)
O23—Mo10—O19	85.92 (11)	C29—C28—C30	117.8 (4)
O10—Mo10—O40	170.97 (13)	N5—C29—C28	120.3 (4)
O29—Mo10—O40	84.99 (11)	N5—C29—C33	117.5 (4)
O16—Mo10—O40	73.34 (11)	C28—C29—C33	122.2 (4)
O23—Mo10—O40	83.33 (11)	C31—C30—C28	121.2 (5)
O19—Mo10—O40	72.35 (10)	C31—C30—H30A	119.4
O11—Mo11—O19	102.40 (13)	C28—C30—H30A	119.4
O11—Mo11—O22	102.65 (13)	C30—C31—C32	121.4 (4)
O19—Mo11—O22	91.64 (12)	C30—C31—H31A	119.3
O11—Mo11—O18	100.97 (13)	C32—C31—H31A	119.3
O19—Mo11—O18	88.77 (12)	C34—C32—C33	116.7 (4)
O22—Mo11—O18	155.71 (12)	C34—C32—C31	124.3 (4)
O11—Mo11—O26	101.21 (13)	C33—C32—C31	119.0 (4)
O19—Mo11—O26	156.37 (12)	N6—C33—C32	124.0 (4)
O22—Mo11—O26	84.19 (12)	N6—C33—C29	117.7 (4)
O18—Mo11—O26	85.76 (12)	C32—C33—C29	118.3 (4)
O11—Mo11—O40	172.40 (12)	C35—C34—C32	119.7 (5)
O19—Mo11—O40	73.61 (11)	C35—C34—H34A	120.1
O22—Mo11—O40	84.08 (10)	C32—C34—H34A	120.1
O18—Mo11—O40	72.75 (10)	C34—C35—C36	119.0 (5)
O26—Mo11—O40	82.82 (10)	C34—C35—H35A	120.5
O12—Mo12—O18	103.78 (14)	C36—C35—H35A	120.5
O12—Mo12—O21	103.05 (15)	N6—C36—C35	123.7 (5)
O18—Mo12—O21	92.43 (12)	N6—C36—H36A	118.1
O12—Mo12—O20	101.17 (14)	C35—C36—H36A	118.1

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