μ-Hexa­triacontaoxophosphatododeca­molybdato-bis[bis­(1,10-phenanthroline)copper(II)]

Bai, Y.-P.; Wang, E.

doi:10.1107/S1600536806002832

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μ-Hexatriacontaoxophosphatododecamolybdato-bis[bis(1,10-phenanthroline)copper(II)]

Y.-P. Bai and E. Wang

The title compound, [Cu₂Mo₁₂O₄₀P(C₁₂H₈N₂)₄], was obtained by the hydrothermal reaction of Na₂MoO₄·2H₂O, Cu(CH₃COO)₂·H₂O, NH₄VO₃, 1,10-phenanthroline (phen) and H₃PO₄. The structure determination shows that two {Cu(phen)₂} fragments are supported by the reduced α-Keggin polyoxoanion [PMo^VI₁₁Mo^VO₄₀]⁴⁻ through a terminal O atom and a bridging oxygen atom from opposite sides of the Keggin structure.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806002832/bv6038sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806002832/bv6038Isup2.hkl Contains datablock I

CCDC reference: 271999

checkCIF report

Key indicators

Single-crystal X-ray study
T = 283 K
Mean (C-C) = 0.017 Å
R factor = 0.052
wR factor = 0.127
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  O16    ..  O37     ..       2.78 Ang.
PLAT432_ALERT_2_B Short Inter X...Y Contact  O1     ..  C32     ..       2.91 Ang.
PLAT432_ALERT_2_B Short Inter X...Y Contact  O25    ..  C11     ..       2.90 Ang.

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT213_ALERT_2_C Atom N7      has ADP max/min Ratio .............       3.10 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.20 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo9    -   O36     ..       5.61 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo10   -   O37     ..       5.67 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C26
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         17
PLAT432_ALERT_2_C Short Inter X...Y Contact  O8     ..  C46     ..       3.00 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  O15    ..  C41     ..       2.99 Ang.

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

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


checkCIF publication errors

Alert level A
PUBL022_ALERT_1_A There is a mismatched ~ on line 117
              [Cu~2~Mo~12~O~40~P~(C~12~H~8~N~2~)~4~],
              If you require a ~ then it should be escaped
              with a \, i.e. \~
              Otherwise there must be a matching closing ~, e.g. C~2~H~4~

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CrystalStructure (Rigaku/MSC, 2002); software used to prepare material for publication: CrystalStructure.

µ-hexatriacontaoxophosphatododecamolybdenum-[bis(1,10- phenanthroline)copper(II)] top

Crystal data top

[Cu₂Mo₁₂O₄₀P(C₁₂H₈N₂)₄	F(000) = 5092
M_r = 2670.15	D_x = 2.683 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 25.975 (5) Å	Cell parameters from 48954 reflections
b = 11.545 (2) Å	θ = 3.1–25.0°
c = 23.286 (5) Å	µ = 2.95 mm⁻¹
β = 108.81 (3)°	T = 283 K
V = 6610 (2) Å³	Block, black
Z = 4	0.22 × 0.16 × 0.14 mm

Data collection top

Rigaku R-AXIS RAPID IP diffractometer	11597 independent reflections
Radiation source: Rotation anode	7806 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.090
Detector resolution: 0.01 pixels mm^-1	θ_max = 25.0°, θ_min = 3.1°
ω scans	h = −30→30
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −13→13
T_min = 0.573, T_max = 0.661	l = −27→25
48954 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.053	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.127	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.0552P)² + 18.0365P] where P = (F_o² + 2F_c²)/3
11597 reflections	(Δ/σ)_max = 0.010
1000 parameters	Δρ_max = 1.48 e Å⁻³
0 restraints	Δρ_min = −1.03 e Å⁻³

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
Mo1	0.35354 (3)	0.33386 (8)	0.11082 (4)	0.0272 (2)
Mo2	0.38382 (3)	0.64115 (9)	0.08894 (4)	0.0281 (2)
Mo3	0.15007 (3)	0.69028 (8)	−0.08883 (4)	0.0260 (2)
Mo4	0.28891 (3)	0.57006 (9)	0.17307 (4)	0.0276 (2)
Mo5	0.16634 (3)	0.45221 (8)	0.09954 (4)	0.0276 (2)
Mo6	0.31738 (3)	0.29191 (8)	−0.04162 (4)	0.0281 (2)
Mo7	0.19094 (3)	0.73757 (8)	0.07594 (4)	0.0285 (2)
Mo8	0.20929 (3)	0.47369 (8)	−0.14363 (4)	0.0267 (2)
Mo9	0.34356 (3)	0.60011 (9)	−0.06296 (4)	0.0295 (2)
Mo10	0.22901 (4)	0.22186 (8)	0.03481 (4)	0.0296 (2)
Mo11	0.28596 (4)	0.81197 (8)	−0.00372 (4)	0.0287 (2)
Mo12	0.12324 (3)	0.40881 (9)	−0.06598 (4)	0.0292 (2)
Cu1	0.39962 (5)	0.26185 (12)	−0.13265 (6)	0.0307 (3)
Cu2	0.09855 (4)	0.70159 (11)	0.14721 (5)	0.0246 (3)
P1	0.25302 (8)	0.5187 (2)	0.01454 (10)	0.0150 (5)
O1	0.4441 (2)	0.6824 (6)	0.1371 (3)	0.0291 (16)
O2	0.2326 (2)	0.5536 (5)	0.0667 (3)	0.0174 (13)
O3	0.2969 (2)	0.6045 (5)	0.0118 (2)	0.0150 (13)
O4	0.1611 (3)	0.8519 (6)	0.0962 (3)	0.0316 (17)
O5	0.1063 (3)	0.7917 (6)	−0.1265 (3)	0.0311 (16)
O6	0.2050 (2)	0.5211 (5)	−0.0445 (2)	0.0163 (13)
O7	0.3412 (2)	0.6335 (6)	0.1421 (3)	0.0210 (14)
O8	0.3199 (3)	0.5800 (7)	0.2471 (3)	0.0302 (17)
O9	0.1482 (2)	0.6167 (6)	0.1012 (3)	0.0225 (15)
O10	0.2002 (3)	0.4560 (6)	−0.2176 (3)	0.0315 (17)
O11	0.1466 (2)	0.3997 (5)	−0.1365 (3)	0.0194 (14)
O12	0.2977 (2)	0.2172 (5)	0.0967 (3)	0.0207 (14)
O13	0.1717 (2)	0.2875 (6)	−0.0309 (3)	0.0235 (15)
O14	0.1676 (2)	0.6192 (6)	−0.1514 (3)	0.0195 (14)
O15	0.2260 (2)	0.4828 (6)	0.1709 (3)	0.0204 (14)
O16	0.2889 (3)	0.9530 (6)	−0.0143 (3)	0.0301 (16)
O17	0.4052 (2)	0.2691 (6)	0.1645 (3)	0.0293 (16)
O18	0.2461 (2)	0.7020 (6)	0.1547 (3)	0.0206 (14)
O19	0.2043 (3)	0.0906 (6)	0.0421 (3)	0.0311 (16)
O20	0.1271 (2)	0.4483 (6)	0.0146 (3)	0.0244 (15)
O21	0.2015 (2)	0.3167 (6)	0.0845 (3)	0.0231 (15)
O22	0.2776 (2)	0.3974 (5)	0.0248 (2)	0.0152 (13)
O23	0.1515 (2)	0.7166 (6)	−0.0049 (3)	0.0234 (15)
O24	0.3470 (3)	0.2062 (6)	−0.0811 (3)	0.0280 (16)
O25	0.0637 (2)	0.3405 (6)	−0.0928 (3)	0.0314 (17)
O26	0.2736 (2)	0.5676 (6)	−0.1159 (3)	0.0222 (14)
O27	0.2543 (2)	0.3497 (6)	−0.1059 (3)	0.0222 (14)
O28	0.3982 (2)	0.6213 (6)	0.0154 (3)	0.0232 (15)
O29	0.3523 (2)	0.7889 (6)	0.0612 (3)	0.0219 (14)
O30	0.3791 (3)	0.6157 (6)	−0.1105 (3)	0.0287 (16)
O31	0.3236 (2)	0.7574 (6)	−0.0572 (3)	0.0228 (14)
O32	0.1007 (2)	0.5650 (6)	−0.0903 (3)	0.0224 (14)
O33	0.2181 (2)	0.7691 (5)	−0.0620 (3)	0.0199 (14)
O34	0.3643 (2)	0.2732 (6)	0.0370 (3)	0.0210 (14)
O35	0.2473 (2)	0.8020 (6)	0.0531 (3)	0.0227 (14)
O36	0.3485 (2)	0.4351 (5)	−0.0483 (3)	0.0210 (14)
O37	0.2670 (2)	0.1896 (5)	−0.0237 (3)	0.0198 (14)
O38	0.3870 (2)	0.4731 (6)	0.0982 (3)	0.0199 (14)
O39	0.1224 (2)	0.3938 (6)	0.1300 (3)	0.0258 (16)
O40	0.3193 (2)	0.4193 (6)	0.1557 (3)	0.0213 (14)
N1	0.4623 (3)	0.2390 (8)	−0.0577 (4)	0.028 (2)
N2	0.4348 (3)	0.1204 (7)	−0.1616 (3)	0.0204 (17)
N3	0.3334 (3)	0.2831 (8)	−0.2015 (4)	0.0281 (19)
N4	0.4206 (3)	0.4140 (7)	−0.1649 (4)	0.0267 (19)
N5	0.0425 (3)	0.7224 (7)	0.0671 (3)	0.0246 (18)
N6	0.0675 (3)	0.8554 (7)	0.1649 (3)	0.0238 (18)
N7	0.1583 (3)	0.6921 (8)	0.2247 (3)	0.029 (2)
N8	0.0712 (3)	0.5577 (7)	0.1906 (3)	0.0244 (18)
C1	−0.0050 (4)	0.9890 (10)	0.1162 (5)	0.031 (2)
C2	−0.0329 (4)	0.8459 (9)	0.0114 (5)	0.027 (2)
C3	0.5486 (4)	0.1751 (11)	0.0425 (5)	0.041 (3)
H3A	0.5776	0.1553	0.0766	0.049*
C4	0.5151 (4)	−0.0023 (9)	−0.1254 (5)	0.031 (2)
C5	0.5731 (4)	0.0220 (11)	−0.0210 (6)	0.043 (3)
H5A	0.6028	−0.0018	0.0115	0.052*
C6	0.0242 (4)	0.8893 (9)	0.1163 (4)	0.026 (2)
C7	0.4984 (4)	−0.0578 (10)	−0.1814 (6)	0.043 (3)
H7A	0.5185	−0.1192	−0.1889	0.052*
C8	0.5398 (4)	0.1134 (9)	−0.0127 (4)	0.028 (2)
C9	0.4519 (5)	−0.0208 (11)	−0.2255 (6)	0.047 (3)
H9A	0.4416	−0.0555	−0.2636	0.056*
C10	0.0813 (4)	0.9223 (10)	0.2125 (4)	0.034 (3)
H10A	0.1106	0.9002	0.2458	0.041*
C11	0.0112 (3)	0.8172 (8)	0.0637 (4)	0.020 (2)
C12	0.4949 (3)	0.1481 (9)	−0.0613 (4)	0.023 (2)
C13	0.4812 (4)	0.0875 (9)	−0.1178 (4)	0.025 (2)
C14	0.1548 (6)	0.4032 (12)	0.3289 (6)	0.058 (4)
H14A	0.1539	0.3386	0.3524	0.069*
C15	0.3418 (7)	0.5728 (13)	−0.3046 (6)	0.064 (4)
H15A	0.3445	0.6368	−0.3277	0.076*
C16	0.4362 (6)	0.6048 (12)	−0.2296 (7)	0.057 (4)
H16A	0.4419	0.6701	−0.2502	0.068*
C17	0.0617 (5)	0.3623 (12)	0.2573 (6)	0.054 (4)
H17A	0.0575	0.2983	0.2796	0.065*
C18	0.4758 (5)	0.5693 (12)	−0.1785 (7)	0.059 (4)
H18A	0.5090	0.6078	−0.1654	0.070*
C19	0.0205 (6)	0.3924 (11)	0.2048 (6)	0.053 (3)
H19A	−0.0108	0.3475	0.1910	0.064*
C20	0.2961 (6)	0.5087 (12)	−0.3212 (6)	0.057 (4)
H20A	0.2676	0.5298	−0.3556	0.069*
C21	0.1995 (6)	0.4703 (12)	0.3456 (5)	0.056 (4)
H21A	0.2282	0.4517	0.3803	0.067*
C22	0.2901 (4)	0.4082 (10)	−0.2872 (4)	0.033 (3)
C23	0.2036 (5)	0.5711 (12)	0.3105 (5)	0.044 (3)
C24	0.0106 (5)	1.0584 (11)	0.1685 (6)	0.051 (3)
H24A	−0.0083	1.1257	0.1707	0.062*
C25	0.4720 (4)	0.2957 (11)	−0.0058 (5)	0.039 (3)
H25A	0.4501	0.3580	−0.0033	0.046*
C26	−0.0507 (5)	1.0172 (11)	0.0635 (6)	0.049 (3)
H26A	−0.0712	1.0832	0.0636	0.058*
C27	0.5153 (4)	0.2616 (12)	0.0453 (5)	0.042 (3)
H27A	0.5209	0.3001	0.0819	0.050*
C28	0.0548 (5)	1.0237 (12)	0.2163 (5)	0.052 (3)
H28A	0.0668	1.0689	0.2511	0.062*
C29	0.1085 (5)	0.4267 (10)	0.2765 (5)	0.037 (3)
C30	0.5625 (4)	−0.0314 (10)	−0.0754 (6)	0.041 (3)
H30A	0.5862	−0.0878	−0.0804	0.049*
C31	0.2888 (4)	0.2185 (11)	−0.2167 (5)	0.037 (3)
H31A	0.2879	0.1527	−0.1940	0.044*
C32	0.4663 (4)	0.4759 (11)	−0.1463 (6)	0.044 (3)
H32A	0.4929	0.4553	−0.1102	0.053*
C33	0.2492 (4)	0.6427 (13)	0.3243 (5)	0.044 (3)
H33A	0.2799	0.6259	0.3571	0.053*
C34	0.3813 (4)	0.4483 (9)	−0.2173 (5)	0.030 (2)
C35	0.3864 (5)	0.5438 (10)	−0.2517 (5)	0.045 (3)
C36	0.3340 (4)	0.3766 (9)	−0.2351 (4)	0.023 (2)
C37	0.0265 (4)	0.4898 (10)	0.1733 (5)	0.036 (3)
H37A	−0.0017	0.5098	0.1384	0.043*
C38	0.1591 (4)	0.5964 (9)	0.2596 (4)	0.029 (2)
C39	0.2017 (4)	0.7614 (10)	0.2411 (5)	0.034 (3)
H39A	0.2008	0.8291	0.2191	0.041*
C40	0.2480 (4)	0.7367 (12)	0.2896 (5)	0.042 (3)
H40A	0.2782	0.7850	0.2981	0.050*
C41	0.2430 (4)	0.2467 (11)	−0.2659 (5)	0.035 (3)
H41A	0.2119	0.2011	−0.2749	0.042*
C42	−0.0105 (4)	0.6783 (11)	−0.0348 (5)	0.039 (3)
H42A	−0.0167	0.6296	−0.0681	0.047*
C43	0.2439 (5)	0.3403 (11)	−0.3007 (5)	0.042 (3)
H43A	0.2134	0.3588	−0.3334	0.051*
C44	−0.0427 (4)	0.7718 (10)	−0.0378 (4)	0.034 (3)
H44A	−0.0715	0.7865	−0.0730	0.041*
C45	−0.0639 (4)	0.9475 (10)	0.0134 (5)	0.034 (3)
H45A	−0.0937	0.9664	−0.0201	0.041*
C46	0.4207 (4)	0.0658 (9)	−0.2145 (4)	0.029 (2)
H46A	0.3888	0.0870	−0.2447	0.035*
C47	0.0319 (4)	0.6550 (10)	0.0181 (5)	0.032 (3)
H47A	0.0535	0.5903	0.0194	0.039*
C48	0.1124 (4)	0.5263 (9)	0.2419 (4)	0.023 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mo1	0.0286 (4)	0.0221 (5)	0.0255 (5)	0.0089 (4)	0.0012 (4)	0.0044 (4)
Mo2	0.0214 (4)	0.0325 (6)	0.0284 (5)	−0.0023 (4)	0.0050 (4)	0.0027 (4)
Mo3	0.0265 (4)	0.0213 (5)	0.0268 (5)	0.0106 (4)	0.0038 (4)	0.0023 (4)
Mo4	0.0240 (4)	0.0363 (6)	0.0216 (4)	0.0038 (4)	0.0061 (4)	−0.0007 (4)
Mo5	0.0289 (4)	0.0258 (5)	0.0326 (5)	0.0001 (4)	0.0161 (4)	0.0013 (4)
Mo6	0.0324 (4)	0.0235 (5)	0.0321 (5)	0.0069 (4)	0.0157 (4)	0.0025 (4)
Mo7	0.0335 (5)	0.0215 (5)	0.0332 (5)	0.0047 (4)	0.0147 (4)	−0.0002 (4)
Mo8	0.0270 (4)	0.0321 (6)	0.0210 (4)	0.0063 (4)	0.0079 (4)	0.0009 (4)
Mo9	0.0314 (5)	0.0289 (6)	0.0343 (5)	−0.0011 (4)	0.0188 (4)	0.0000 (4)
Mo10	0.0337 (5)	0.0186 (5)	0.0400 (5)	−0.0003 (4)	0.0167 (4)	0.0031 (4)
Mo11	0.0329 (4)	0.0169 (5)	0.0399 (5)	0.0042 (4)	0.0168 (4)	0.0050 (4)
Mo12	0.0215 (4)	0.0351 (6)	0.0291 (5)	−0.0047 (4)	0.0056 (4)	0.0050 (4)
Cu1	0.0278 (6)	0.0295 (8)	0.0278 (7)	0.0043 (5)	−0.0008 (5)	−0.0020 (6)
Cu2	0.0236 (6)	0.0231 (7)	0.0211 (6)	0.0054 (5)	−0.0011 (5)	−0.0036 (5)
P1	0.0152 (10)	0.0140 (13)	0.0162 (11)	0.0028 (9)	0.0056 (9)	0.0016 (9)
O1	0.019 (3)	0.025 (4)	0.043 (4)	−0.001 (3)	0.008 (3)	0.004 (3)
O2	0.022 (3)	0.014 (4)	0.019 (3)	0.003 (3)	0.010 (3)	−0.004 (3)
O3	0.017 (3)	0.011 (3)	0.018 (3)	−0.002 (2)	0.006 (2)	0.000 (3)
O4	0.036 (4)	0.025 (4)	0.039 (4)	0.010 (3)	0.020 (3)	0.000 (3)
O5	0.037 (4)	0.029 (4)	0.026 (4)	0.012 (3)	0.008 (3)	−0.002 (3)
O6	0.017 (3)	0.015 (3)	0.018 (3)	0.000 (3)	0.007 (2)	−0.001 (3)
O7	0.016 (3)	0.027 (4)	0.021 (3)	−0.004 (3)	0.006 (3)	0.004 (3)
O8	0.031 (3)	0.044 (5)	0.015 (3)	0.009 (3)	0.006 (3)	0.002 (3)
O9	0.018 (3)	0.023 (4)	0.028 (4)	0.004 (3)	0.011 (3)	0.000 (3)
O10	0.042 (4)	0.035 (5)	0.021 (4)	0.013 (3)	0.015 (3)	0.002 (3)
O11	0.025 (3)	0.015 (4)	0.020 (3)	−0.001 (3)	0.009 (3)	0.000 (3)
O12	0.024 (3)	0.011 (4)	0.029 (4)	0.003 (3)	0.011 (3)	0.004 (3)
O13	0.025 (3)	0.022 (4)	0.023 (3)	0.000 (3)	0.006 (3)	0.003 (3)
O14	0.022 (3)	0.022 (4)	0.014 (3)	−0.003 (3)	0.006 (3)	0.001 (3)
O15	0.018 (3)	0.025 (4)	0.019 (3)	0.005 (3)	0.007 (3)	0.001 (3)
O16	0.031 (3)	0.020 (4)	0.040 (4)	0.001 (3)	0.011 (3)	0.008 (3)
O17	0.027 (3)	0.026 (4)	0.031 (4)	0.013 (3)	0.005 (3)	0.006 (3)
O18	0.029 (3)	0.017 (4)	0.016 (3)	−0.002 (3)	0.007 (3)	−0.007 (3)
O19	0.037 (4)	0.017 (4)	0.045 (4)	0.002 (3)	0.021 (3)	0.004 (3)
O20	0.017 (3)	0.027 (4)	0.027 (4)	0.003 (3)	0.004 (3)	−0.005 (3)
O21	0.027 (3)	0.024 (4)	0.023 (3)	0.005 (3)	0.015 (3)	0.002 (3)
O22	0.017 (3)	0.016 (4)	0.013 (3)	0.000 (3)	0.006 (2)	−0.003 (3)
O23	0.018 (3)	0.022 (4)	0.031 (4)	0.007 (3)	0.010 (3)	0.001 (3)
O24	0.033 (3)	0.028 (4)	0.028 (4)	0.015 (3)	0.016 (3)	0.006 (3)
O25	0.027 (3)	0.035 (5)	0.033 (4)	−0.014 (3)	0.013 (3)	0.006 (3)
O26	0.026 (3)	0.020 (4)	0.021 (3)	0.005 (3)	0.009 (3)	0.004 (3)
O27	0.021 (3)	0.014 (4)	0.031 (4)	0.008 (3)	0.007 (3)	0.004 (3)
O28	0.022 (3)	0.024 (4)	0.024 (3)	0.001 (3)	0.009 (3)	0.007 (3)
O29	0.024 (3)	0.017 (4)	0.025 (3)	0.005 (3)	0.008 (3)	−0.001 (3)
O30	0.034 (4)	0.021 (4)	0.040 (4)	0.000 (3)	0.024 (3)	−0.001 (3)
O31	0.028 (3)	0.012 (4)	0.029 (4)	0.003 (3)	0.011 (3)	0.008 (3)
O32	0.023 (3)	0.021 (4)	0.022 (3)	0.000 (3)	0.006 (3)	0.000 (3)
O33	0.024 (3)	0.017 (4)	0.023 (3)	0.005 (3)	0.013 (3)	−0.002 (3)
O34	0.022 (3)	0.022 (4)	0.020 (3)	0.008 (3)	0.009 (3)	0.006 (3)
O35	0.028 (3)	0.017 (4)	0.021 (3)	0.003 (3)	0.005 (3)	0.002 (3)
O36	0.027 (3)	0.011 (4)	0.025 (3)	0.003 (3)	0.008 (3)	0.004 (3)
O37	0.026 (3)	0.015 (4)	0.024 (3)	0.002 (3)	0.016 (3)	−0.002 (3)
O38	0.021 (3)	0.022 (4)	0.017 (3)	−0.002 (3)	0.006 (3)	−0.002 (3)
O39	0.024 (3)	0.031 (4)	0.031 (4)	0.002 (3)	0.021 (3)	−0.002 (3)
O40	0.022 (3)	0.021 (4)	0.021 (3)	0.007 (3)	0.007 (3)	0.004 (3)
N1	0.020 (4)	0.037 (6)	0.033 (5)	0.002 (4)	0.016 (4)	−0.010 (4)
N2	0.024 (4)	0.017 (5)	0.020 (4)	0.000 (3)	0.007 (3)	0.004 (3)
N3	0.034 (4)	0.025 (5)	0.025 (4)	0.000 (4)	0.008 (4)	−0.002 (4)
N4	0.016 (4)	0.022 (5)	0.045 (5)	0.004 (3)	0.015 (4)	−0.011 (4)
N5	0.028 (4)	0.024 (5)	0.019 (4)	0.001 (4)	0.003 (3)	−0.011 (4)
N6	0.016 (4)	0.027 (5)	0.027 (4)	0.003 (3)	0.005 (3)	−0.002 (4)
N7	0.031 (4)	0.033 (6)	0.018 (4)	0.005 (4)	0.003 (4)	−0.018 (4)
N8	0.029 (4)	0.022 (5)	0.023 (4)	0.007 (4)	0.010 (4)	0.000 (4)
C1	0.023 (5)	0.035 (7)	0.034 (6)	0.010 (5)	0.009 (4)	0.009 (5)
C2	0.021 (4)	0.022 (6)	0.036 (6)	−0.001 (4)	0.005 (4)	0.007 (5)
C3	0.023 (5)	0.060 (9)	0.032 (6)	−0.014 (6)	−0.003 (5)	0.009 (6)
C4	0.029 (5)	0.022 (6)	0.041 (6)	−0.006 (4)	0.011 (5)	0.006 (5)
C5	0.019 (5)	0.039 (8)	0.060 (8)	−0.002 (5)	−0.005 (5)	0.025 (6)
C6	0.023 (5)	0.032 (6)	0.029 (5)	0.001 (4)	0.019 (4)	0.001 (5)
C7	0.041 (6)	0.029 (7)	0.066 (8)	0.011 (5)	0.026 (6)	0.000 (6)
C8	0.020 (5)	0.036 (7)	0.028 (5)	−0.007 (5)	0.007 (4)	0.010 (5)
C9	0.054 (7)	0.040 (8)	0.051 (7)	0.000 (6)	0.022 (6)	−0.007 (6)
C10	0.037 (6)	0.043 (8)	0.018 (5)	0.004 (5)	0.001 (4)	−0.011 (5)
C11	0.021 (4)	0.021 (6)	0.020 (5)	−0.002 (4)	0.010 (4)	0.004 (4)
C12	0.021 (4)	0.023 (6)	0.027 (5)	−0.006 (4)	0.011 (4)	0.002 (4)
C13	0.024 (5)	0.023 (6)	0.030 (5)	0.003 (4)	0.012 (4)	0.008 (4)
C14	0.092 (10)	0.034 (8)	0.041 (8)	0.019 (8)	0.012 (7)	0.009 (6)
C15	0.117 (13)	0.035 (9)	0.047 (8)	0.014 (9)	0.038 (9)	0.011 (7)
C16	0.075 (9)	0.031 (8)	0.092 (11)	−0.016 (7)	0.064 (9)	−0.002 (7)
C17	0.071 (9)	0.046 (9)	0.057 (8)	0.009 (7)	0.036 (8)	0.014 (7)
C18	0.047 (7)	0.045 (9)	0.100 (12)	−0.015 (7)	0.047 (8)	−0.019 (8)
C19	0.068 (8)	0.033 (8)	0.063 (9)	−0.019 (7)	0.027 (7)	−0.015 (7)
C20	0.095 (11)	0.033 (8)	0.041 (7)	0.031 (8)	0.018 (7)	0.013 (6)
C21	0.081 (10)	0.051 (9)	0.024 (6)	0.038 (8)	0.000 (6)	0.003 (6)
C22	0.045 (6)	0.030 (7)	0.021 (5)	0.020 (5)	0.007 (5)	0.002 (5)
C23	0.041 (6)	0.057 (9)	0.029 (6)	0.022 (6)	0.003 (5)	−0.017 (6)
C24	0.043 (7)	0.040 (8)	0.065 (9)	0.011 (6)	0.009 (6)	−0.026 (7)
C25	0.029 (5)	0.052 (8)	0.038 (6)	−0.004 (5)	0.017 (5)	−0.012 (6)
C26	0.049 (7)	0.036 (8)	0.057 (8)	0.029 (6)	0.011 (6)	0.002 (6)
C27	0.040 (6)	0.061 (9)	0.022 (6)	−0.026 (6)	0.006 (5)	−0.018 (6)
C28	0.053 (7)	0.050 (9)	0.042 (7)	0.003 (6)	0.001 (6)	−0.034 (6)
C29	0.059 (7)	0.025 (7)	0.025 (6)	0.014 (6)	0.010 (5)	0.010 (5)
C30	0.022 (5)	0.031 (7)	0.061 (8)	0.009 (5)	0.001 (5)	0.013 (6)
C31	0.042 (6)	0.037 (7)	0.028 (6)	0.004 (5)	0.007 (5)	0.001 (5)
C32	0.030 (6)	0.041 (8)	0.069 (8)	−0.008 (5)	0.027 (6)	−0.021 (7)
C33	0.027 (6)	0.073 (10)	0.026 (6)	0.012 (6)	0.002 (5)	−0.015 (6)
C34	0.042 (6)	0.015 (6)	0.043 (6)	0.003 (5)	0.027 (5)	−0.002 (5)
C35	0.072 (8)	0.028 (7)	0.044 (7)	0.002 (6)	0.034 (7)	−0.010 (6)
C36	0.033 (5)	0.019 (6)	0.022 (5)	0.006 (4)	0.013 (4)	−0.008 (4)
C37	0.037 (6)	0.030 (7)	0.041 (6)	0.007 (5)	0.012 (5)	−0.005 (5)
C38	0.036 (5)	0.027 (6)	0.024 (5)	0.016 (5)	0.010 (4)	−0.006 (5)
C39	0.033 (5)	0.037 (7)	0.035 (6)	0.010 (5)	0.014 (5)	−0.009 (5)
C40	0.023 (5)	0.058 (9)	0.040 (7)	0.000 (5)	0.004 (5)	−0.036 (6)
C41	0.029 (5)	0.044 (8)	0.032 (6)	0.003 (5)	0.011 (5)	−0.018 (6)
C42	0.031 (5)	0.054 (9)	0.030 (6)	0.007 (5)	0.008 (5)	−0.021 (6)
C43	0.045 (6)	0.046 (8)	0.028 (6)	0.012 (6)	0.000 (5)	−0.025 (6)
C44	0.027 (5)	0.049 (8)	0.016 (5)	−0.009 (5)	−0.006 (4)	−0.007 (5)
C45	0.018 (5)	0.033 (7)	0.043 (7)	0.008 (4)	0.000 (5)	0.005 (5)
C46	0.026 (5)	0.034 (7)	0.030 (6)	−0.005 (5)	0.013 (4)	−0.006 (5)
C47	0.026 (5)	0.030 (7)	0.034 (6)	0.005 (5)	−0.001 (5)	−0.015 (5)
C48	0.028 (5)	0.028 (6)	0.015 (5)	0.011 (4)	0.009 (4)	−0.004 (4)

Geometric parameters (Å, º) top

Mo1—O17	1.685 (6)	N3—C36	1.336 (13)
Mo1—O40	1.858 (6)	N4—C32	1.333 (13)
Mo1—O38	1.895 (6)	N4—C34	1.374 (13)
Mo1—O12	1.929 (6)	N5—C47	1.335 (12)
Mo1—O34	1.957 (6)	N5—C11	1.350 (12)
Mo1—O22	2.428 (6)	N6—C10	1.304 (12)
Mo2—O1	1.676 (6)	N6—C6	1.369 (12)
Mo2—O28	1.881 (6)	N7—C39	1.332 (13)
Mo2—O7	1.910 (6)	N7—C38	1.368 (14)
Mo2—O29	1.913 (6)	N8—C37	1.352 (13)
Mo2—O38	1.951 (7)	N8—C48	1.371 (12)
Mo2—O3	2.426 (6)	C1—C6	1.379 (14)
Mo3—O5	1.671 (7)	C1—C24	1.402 (15)
Mo3—O14	1.852 (6)	C1—C26	1.443 (15)
Mo3—O33	1.906 (6)	C2—C44	1.386 (14)
Mo3—O32	1.926 (6)	C2—C11	1.415 (13)
Mo3—O23	1.967 (6)	C2—C45	1.433 (14)
Mo3—O6	2.443 (6)	C3—C27	1.338 (17)
Mo4—O8	1.656 (6)	C3—C8	1.422 (15)
Mo4—O18	1.853 (6)	C3—H3A	0.9300
Mo4—O7	1.879 (5)	C4—C7	1.391 (15)
Mo4—O15	1.907 (6)	C4—C13	1.406 (14)
Mo4—O40	2.006 (6)	C4—C30	1.436 (14)
Mo4—O2	2.444 (6)	C5—C30	1.354 (17)
Mo5—O39	1.669 (6)	C5—C8	1.417 (16)
Mo5—O21	1.900 (6)	C5—H5A	0.9300
Mo5—O15	1.905 (6)	C6—C11	1.430 (13)
Mo5—O20	1.913 (6)	C7—C9	1.378 (16)
Mo5—O9	1.960 (7)	C7—H7A	0.9300
Mo5—O2	2.401 (6)	C8—C12	1.395 (13)
Mo6—O24	1.694 (6)	C9—C46	1.362 (15)
Mo6—O34	1.856 (6)	C9—H9A	0.9300
Mo6—O36	1.868 (6)	C10—C28	1.373 (16)
Mo6—O37	1.907 (6)	C10—H10A	0.9300
Mo6—O27	1.947 (6)	C12—C13	1.430 (13)
Mo6—O22	2.445 (5)	C14—C21	1.345 (19)
Mo7—O4	1.673 (7)	C14—C29	1.437 (17)
Mo7—O23	1.846 (6)	C14—H14A	0.9300
Mo7—O35	1.866 (6)	C15—C20	1.35 (2)
Mo7—O18	1.972 (6)	C15—C35	1.431 (19)
Mo7—O9	1.986 (6)	C15—H15A	0.9300
Mo7—O2	2.424 (6)	C16—C18	1.361 (19)
Mo8—O10	1.673 (6)	C16—C35	1.416 (18)
Mo8—O27	1.877 (6)	C16—H16A	0.9300
Mo8—O11	1.893 (6)	C17—C29	1.372 (17)
Mo8—O26	1.921 (6)	C17—C19	1.383 (18)
Mo8—O14	1.975 (6)	C17—H17A	0.9300
Mo8—O6	2.410 (5)	C18—C32	1.381 (18)
Mo9—O30	1.663 (6)	C18—H18A	0.9300
Mo9—O26	1.875 (6)	C19—C37	1.378 (17)
Mo9—O31	1.905 (6)	C19—H19A	0.9300
Mo9—O28	1.933 (6)	C20—C22	1.441 (17)
Mo9—O36	1.933 (6)	C20—H20A	0.9300
Mo9—O3	2.420 (5)	C21—C23	1.444 (19)
Mo10—O19	1.676 (7)	C21—H21A	0.9300
Mo10—O21	1.892 (6)	C22—C43	1.384 (16)
Mo10—O12	1.899 (6)	C22—C36	1.420 (13)
Mo10—O13	1.913 (6)	C23—C38	1.394 (14)
Mo10—O37	1.957 (5)	C23—C33	1.394 (17)
Mo10—O22	2.438 (6)	C24—C28	1.377 (16)
Mo11—O16	1.652 (7)	C24—H24A	0.9300
Mo11—O35	1.906 (6)	C25—C27	1.405 (15)
Mo11—O33	1.910 (6)	C25—H25A	0.9300
Mo11—O29	1.909 (6)	C26—C45	1.367 (16)
Mo11—O31	1.921 (6)	C26—H26A	0.9300
Mo11—O3	2.425 (6)	C27—H27A	0.9300
Mo12—O25	1.667 (6)	C28—H28A	0.9300
Mo12—O13	1.885 (6)	C29—C48	1.426 (14)
Mo12—O20	1.901 (6)	C30—H30A	0.9300
Mo12—O32	1.923 (7)	C31—C41	1.398 (14)
Mo12—O11	1.927 (6)	C31—H31A	0.9300
Mo12—O6	2.399 (6)	C32—H32A	0.9300
Cu1—N3	1.952 (8)	C33—C40	1.348 (18)
Cu1—N1	1.984 (8)	C33—H33A	0.9300
Cu1—N4	2.052 (9)	C34—C35	1.394 (15)
Cu1—N2	2.087 (8)	C34—C36	1.428 (14)
Cu1—O24	2.187 (6)	C37—H37A	0.9300
Cu2—N7	1.969 (8)	C38—C48	1.405 (14)
Cu2—N5	1.977 (7)	C39—C40	1.389 (15)
Cu2—N6	2.047 (8)	C39—H39A	0.9300
Cu2—O9	2.160 (6)	C40—H40A	0.9300
Cu2—N8	2.178 (8)	C41—C43	1.353 (17)
P1—O22	1.525 (6)	C41—H41A	0.9300
P1—O3	1.528 (6)	C42—C44	1.354 (15)
P1—O2	1.529 (6)	C42—C47	1.387 (14)
P1—O6	1.530 (6)	C42—H42A	0.9300
N1—C25	1.324 (13)	C43—H43A	0.9300
N1—C12	1.368 (12)	C44—H44A	0.9300
N2—C46	1.325 (12)	C45—H45A	0.9300
N2—C13	1.359 (11)	C46—H46A	0.9300
N3—C31	1.327 (13)	C47—H47A	0.9300

O17—Mo1—O40	103.2 (3)	P1—O3—Mo11	126.4 (3)
O17—Mo1—O38	101.3 (3)	Mo9—O3—Mo11	88.61 (19)
O40—Mo1—O38	87.9 (3)	P1—O3—Mo2	127.7 (3)
O17—Mo1—O12	101.0 (3)	Mo9—O3—Mo2	88.55 (17)
O40—Mo1—O12	89.8 (3)	Mo11—O3—Mo2	88.56 (19)
O38—Mo1—O12	157.5 (3)	P1—O6—Mo12	126.0 (3)
O17—Mo1—O34	100.8 (3)	P1—O6—Mo8	125.5 (3)
O40—Mo1—O34	155.9 (2)	Mo12—O6—Mo8	89.3 (2)
O38—Mo1—O34	88.0 (3)	P1—O6—Mo3	126.2 (3)
O12—Mo1—O34	85.0 (3)	Mo12—O6—Mo3	89.25 (18)
O17—Mo1—O22	170.7 (3)	Mo8—O6—Mo3	88.71 (19)
O40—Mo1—O22	84.0 (2)	Mo4—O7—Mo2	155.2 (4)
O38—Mo1—O22	84.7 (2)	Mo5—O9—Mo7	120.9 (3)
O12—Mo1—O22	72.8 (2)	Mo5—O9—Cu2	129.4 (3)
O34—Mo1—O22	72.1 (2)	Mo7—O9—Cu2	107.9 (3)
O1—Mo2—O28	103.1 (3)	Mo8—O11—Mo12	124.5 (3)
O1—Mo2—O7	101.0 (3)	Mo10—O12—Mo1	125.5 (3)
O28—Mo2—O7	155.7 (3)	Mo12—O13—Mo10	151.6 (4)
O1—Mo2—O29	100.3 (3)	Mo3—O14—Mo8	124.9 (3)
O28—Mo2—O29	89.4 (3)	Mo5—O15—Mo4	124.7 (3)
O7—Mo2—O29	89.2 (3)	Mo4—O18—Mo7	126.0 (3)
O1—Mo2—O38	102.2 (3)	Mo12—O20—Mo5	150.1 (3)
O28—Mo2—O38	88.0 (3)	Mo10—O21—Mo5	152.6 (4)
O7—Mo2—O38	84.0 (3)	P1—O22—Mo1	126.5 (3)
O29—Mo2—O38	157.4 (2)	P1—O22—Mo10	125.1 (3)
O1—Mo2—O3	172.4 (3)	Mo1—O22—Mo10	88.7 (2)
O28—Mo2—O3	73.4 (2)	P1—O22—Mo6	126.8 (3)
O7—Mo2—O3	82.9 (2)	Mo1—O22—Mo6	88.53 (18)
O29—Mo2—O3	73.2 (2)	Mo10—O22—Mo6	89.1 (2)
O38—Mo2—O3	84.5 (2)	Mo7—O23—Mo3	149.3 (3)
O5—Mo3—O14	101.3 (3)	Mo6—O24—Cu1	126.8 (4)
O5—Mo3—O33	103.9 (3)	Mo9—O26—Mo8	152.5 (4)
O14—Mo3—O33	91.8 (2)	Mo8—O27—Mo6	149.7 (4)
O5—Mo3—O32	100.4 (3)	Mo2—O28—Mo9	125.0 (3)
O14—Mo3—O32	89.1 (3)	Mo11—O29—Mo2	124.8 (3)
O33—Mo3—O32	155.0 (3)	Mo9—O31—Mo11	124.4 (3)
O5—Mo3—O23	101.8 (3)	Mo12—O32—Mo3	124.1 (3)
O14—Mo3—O23	156.9 (3)	Mo11—O33—Mo3	154.5 (3)
O33—Mo3—O23	83.3 (2)	Mo6—O34—Mo1	126.2 (3)
O32—Mo3—O23	86.1 (3)	Mo7—O35—Mo11	149.2 (4)
O5—Mo3—O6	171.2 (3)	Mo6—O36—Mo9	151.7 (3)
O14—Mo3—O6	73.7 (2)	Mo6—O37—Mo10	124.8 (3)
O33—Mo3—O6	83.7 (2)	Mo1—O38—Mo2	148.7 (3)
O32—Mo3—O6	72.6 (2)	Mo1—O40—Mo4	149.8 (3)
O23—Mo3—O6	83.2 (2)	C25—N1—C12	119.7 (9)
O8—Mo4—O18	103.7 (3)	C25—N1—Cu1	126.7 (7)
O8—Mo4—O7	101.8 (3)	C12—N1—Cu1	113.4 (6)
O18—Mo4—O7	92.6 (3)	C46—N2—C13	118.6 (8)
O8—Mo4—O15	100.8 (3)	C46—N2—Cu1	130.8 (7)
O18—Mo4—O15	89.0 (3)	C13—N2—Cu1	110.5 (6)
O7—Mo4—O15	156.2 (3)	C31—N3—C36	118.1 (9)
O8—Mo4—O40	100.4 (3)	C31—N3—Cu1	127.7 (7)
O18—Mo4—O40	155.9 (2)	C36—N3—Cu1	114.1 (7)
O7—Mo4—O40	83.1 (3)	C32—N4—C34	117.6 (10)
O15—Mo4—O40	85.8 (3)	C32—N4—Cu1	130.8 (8)
O8—Mo4—O2	172.8 (3)	C34—N4—Cu1	111.3 (6)
O18—Mo4—O2	73.2 (2)	C47—N5—C11	117.9 (8)
O7—Mo4—O2	85.0 (2)	C47—N5—Cu2	128.5 (7)
O15—Mo4—O2	72.8 (2)	C11—N5—Cu2	113.6 (6)
O40—Mo4—O2	82.8 (2)	C10—N6—C6	117.5 (9)
O39—Mo5—O21	100.4 (3)	C10—N6—Cu2	131.8 (7)
O39—Mo5—O15	100.3 (3)	C6—N6—Cu2	110.7 (6)
O21—Mo5—O15	90.5 (3)	C39—N7—C38	117.8 (9)
O39—Mo5—O20	102.7 (3)	C39—N7—Cu2	124.9 (8)
O21—Mo5—O20	85.3 (3)	C38—N7—Cu2	116.4 (7)
O15—Mo5—O20	156.9 (3)	C37—N8—C48	117.4 (9)
O39—Mo5—O9	100.5 (3)	C37—N8—Cu2	133.0 (7)
O21—Mo5—O9	159.1 (2)	C48—N8—Cu2	109.1 (6)
O15—Mo5—O9	86.4 (3)	C6—C1—C24	118.0 (9)
O20—Mo5—O9	89.5 (3)	C6—C1—C26	119.4 (10)
O39—Mo5—O2	172.5 (3)	C24—C1—C26	122.5 (10)
O21—Mo5—O2	84.6 (2)	C44—C2—C11	116.7 (9)
O15—Mo5—O2	73.9 (2)	C44—C2—C45	125.1 (9)
O20—Mo5—O2	83.1 (2)	C11—C2—C45	118.2 (9)
O9—Mo5—O2	74.6 (2)	C27—C3—C8	120.0 (10)
O24—Mo6—O34	101.5 (3)	C27—C3—H3A	120.0
O24—Mo6—O36	100.8 (3)	C8—C3—H3A	120.0
O34—Mo6—O36	91.2 (3)	C7—C4—C13	116.1 (9)
O24—Mo6—O37	102.8 (3)	C7—C4—C30	125.3 (11)
O34—Mo6—O37	89.4 (3)	C13—C4—C30	118.6 (10)
O36—Mo6—O37	155.8 (3)	C30—C5—C8	121.2 (10)
O24—Mo6—O27	101.6 (3)	C30—C5—H5A	119.4
O34—Mo6—O27	157.0 (3)	C8—C5—H5A	119.4
O36—Mo6—O27	85.0 (3)	N6—C6—C1	123.0 (9)
O37—Mo6—O27	85.0 (3)	N6—C6—C11	116.5 (9)
O24—Mo6—O22	173.0 (3)	C1—C6—C11	120.5 (9)
O34—Mo6—O22	73.2 (2)	C9—C7—C4	119.3 (11)
O36—Mo6—O22	83.9 (2)	C9—C7—H7A	120.4
O37—Mo6—O22	73.1 (2)	C4—C7—H7A	120.4
O27—Mo6—O22	83.8 (2)	C12—C8—C5	119.4 (10)
O4—Mo7—O23	103.6 (3)	C12—C8—C3	116.0 (10)
O4—Mo7—O35	104.0 (3)	C5—C8—C3	124.6 (10)
O23—Mo7—O35	89.5 (3)	C46—C9—C7	121.3 (11)
O4—Mo7—O18	99.5 (3)	C46—C9—H9A	119.4
O23—Mo7—O18	156.8 (3)	C7—C9—H9A	119.4
O35—Mo7—O18	86.9 (3)	N6—C10—C28	123.5 (10)
O4—Mo7—O9	96.7 (3)	N6—C10—H10A	118.2
O23—Mo7—O9	91.7 (3)	C28—C10—H10A	118.2
O35—Mo7—O9	158.3 (3)	N5—C11—C2	123.1 (9)
O18—Mo7—O9	83.5 (2)	N5—C11—C6	116.7 (8)
O4—Mo7—O2	167.5 (3)	C2—C11—C6	120.2 (9)
O23—Mo7—O2	85.0 (2)	N1—C12—C8	122.8 (9)
O35—Mo7—O2	84.9 (2)	N1—C12—C13	117.2 (8)
O18—Mo7—O2	71.8 (2)	C8—C12—C13	120.0 (9)
O9—Mo7—O2	73.7 (2)	N2—C13—C4	123.4 (9)
O10—Mo8—O27	104.4 (3)	N2—C13—C12	116.9 (8)
O10—Mo8—O11	101.2 (3)	C4—C13—C12	119.7 (9)
O27—Mo8—O11	92.2 (3)	C21—C14—C29	123.1 (12)
O10—Mo8—O26	103.5 (3)	C21—C14—H14A	118.4
O27—Mo8—O26	86.0 (3)	C29—C14—H14A	118.4
O11—Mo8—O26	154.8 (2)	C20—C15—C35	120.9 (13)
O10—Mo8—O14	96.8 (3)	C20—C15—H15A	119.6
O27—Mo8—O14	158.7 (3)	C35—C15—H15A	119.6
O11—Mo8—O14	86.0 (2)	C18—C16—C35	120.9 (12)
O26—Mo8—O14	86.7 (3)	C18—C16—H16A	119.6
O10—Mo8—O6	168.1 (3)	C35—C16—H16A	119.6
O27—Mo8—O6	86.5 (2)	C29—C17—C19	120.2 (12)
O11—Mo8—O6	73.2 (2)	C29—C17—H17A	119.9
O26—Mo8—O6	81.6 (2)	C19—C17—H17A	119.9
O14—Mo8—O6	72.6 (2)	C16—C18—C32	119.6 (12)
O30—Mo9—O26	102.2 (3)	C16—C18—H18A	120.2
O30—Mo9—O31	99.5 (3)	C32—C18—H18A	120.2
O26—Mo9—O31	90.6 (3)	C37—C19—C17	119.2 (12)
O30—Mo9—O28	102.6 (3)	C37—C19—H19A	120.4
O26—Mo9—O28	155.1 (2)	C17—C19—H19A	120.4
O31—Mo9—O28	86.9 (3)	C15—C20—C22	121.8 (12)
O30—Mo9—O36	101.8 (3)	C15—C20—H20A	119.1
O26—Mo9—O36	85.1 (3)	C22—C20—H20A	119.1
O31—Mo9—O36	158.7 (2)	C14—C21—C23	120.9 (12)
O28—Mo9—O36	88.3 (3)	C14—C21—H21A	119.5
O30—Mo9—O3	171.8 (3)	C23—C21—H21A	119.5
O26—Mo9—O3	82.8 (2)	C43—C22—C36	116.5 (10)
O31—Mo9—O3	73.7 (2)	C43—C22—C20	124.9 (11)
O28—Mo9—O3	72.8 (2)	C36—C22—C20	118.5 (11)
O36—Mo9—O3	85.1 (2)	C38—C23—C33	118.8 (12)
O19—Mo10—O21	103.2 (3)	C38—C23—C21	117.3 (12)
O19—Mo10—O12	101.2 (3)	C33—C23—C21	124.0 (11)
O21—Mo10—O12	90.0 (3)	C28—C24—C1	117.9 (11)
O19—Mo10—O13	102.4 (3)	C28—C24—H24A	121.0
O21—Mo10—O13	84.8 (3)	C1—C24—H24A	121.0
O12—Mo10—O13	156.4 (3)	N1—C25—C27	120.0 (11)
O19—Mo10—O37	101.2 (3)	N1—C25—H25A	120.0
O21—Mo10—O37	155.5 (3)	C27—C25—H25A	120.0
O12—Mo10—O37	87.8 (3)	C45—C26—C1	120.3 (10)
O13—Mo10—O37	87.4 (3)	C45—C26—H26A	119.8
O19—Mo10—O22	171.3 (3)	C1—C26—H26A	119.8
O21—Mo10—O22	83.5 (2)	C3—C27—C25	121.4 (10)
O12—Mo10—O22	73.0 (2)	C3—C27—H27A	119.3
O13—Mo10—O22	83.5 (2)	C25—C27—H27A	119.3
O37—Mo10—O22	72.5 (2)	C10—C28—C24	120.0 (10)
O16—Mo11—O35	102.9 (3)	C10—C28—H28A	120.0
O16—Mo11—O33	103.1 (3)	C24—C28—H28A	120.0
O35—Mo11—O33	84.6 (2)	C17—C29—C14	125.9 (12)
O16—Mo11—O29	100.5 (3)	C17—C29—C48	118.0 (10)
O35—Mo11—O29	89.1 (3)	C14—C29—C48	116.1 (11)
O33—Mo11—O29	156.4 (3)	C5—C30—C4	120.9 (10)
O16—Mo11—O31	99.7 (3)	C5—C30—H30A	119.5
O35—Mo11—O31	157.4 (3)	C4—C30—H30A	119.5
O33—Mo11—O31	90.0 (2)	N3—C31—C41	121.8 (11)
O29—Mo11—O31	87.1 (3)	N3—C31—H31A	119.1
O16—Mo11—O3	170.6 (3)	C41—C31—H31A	119.1
O35—Mo11—O3	84.3 (2)	N4—C32—C18	122.6 (12)
O33—Mo11—O3	83.5 (2)	N4—C32—H32A	118.7
O29—Mo11—O3	73.2 (2)	C18—C32—H32A	118.7
O31—Mo11—O3	73.3 (2)	C40—C33—C23	119.1 (11)
O25—Mo12—O13	102.8 (3)	C40—C33—H33A	120.5
O25—Mo12—O20	103.3 (3)	C23—C33—H33A	120.5
O13—Mo12—O20	86.3 (3)	N4—C34—C35	123.9 (10)
O25—Mo12—O32	100.1 (3)	N4—C34—C36	114.4 (9)
O13—Mo12—O32	157.1 (3)	C35—C34—C36	121.6 (10)
O20—Mo12—O32	88.8 (3)	C34—C35—C15	118.6 (12)
O25—Mo12—O11	99.4 (3)	C34—C35—C16	115.4 (12)
O13—Mo12—O11	88.8 (3)	C15—C35—C16	126.0 (13)
O20—Mo12—O11	157.3 (3)	N3—C36—C22	123.4 (9)
O32—Mo12—O11	87.1 (3)	N3—C36—C34	118.1 (9)
O25—Mo12—O6	170.2 (3)	C22—C36—C34	118.5 (9)
O13—Mo12—O6	83.6 (2)	N8—C37—C19	123.2 (11)
O20—Mo12—O6	84.4 (2)	N8—C37—H37A	118.4
O32—Mo12—O6	73.7 (2)	C19—C37—H37A	118.4
O11—Mo12—O6	73.0 (2)	N7—C38—C23	121.6 (11)
N3—Cu1—N1	174.4 (3)	N7—C38—C48	116.4 (9)
N3—Cu1—N4	82.0 (3)	C23—C38—C48	122.0 (11)
N1—Cu1—N4	101.3 (3)	N7—C39—C40	122.6 (11)
N3—Cu1—N2	101.2 (3)	N7—C39—H39A	118.7
N1—Cu1—N2	81.9 (3)	C40—C39—H39A	118.7
N4—Cu1—N2	110.8 (3)	C33—C40—C39	120.0 (11)
N3—Cu1—O24	86.9 (3)	C33—C40—H40A	120.0
N1—Cu1—O24	87.6 (3)	C39—C40—H40A	120.0
N4—Cu1—O24	137.7 (3)	C43—C41—C31	120.2 (11)
N2—Cu1—O24	111.4 (3)	C43—C41—H41A	119.9
N7—Cu2—N5	174.6 (4)	C31—C41—H41A	119.9
N7—Cu2—N6	96.3 (3)	C44—C42—C47	120.1 (10)
N5—Cu2—N6	82.3 (3)	C44—C42—H42A	119.9
N7—Cu2—O9	90.6 (3)	C47—C42—H42A	119.9
N5—Cu2—O9	87.8 (3)	C41—C43—C22	119.8 (10)
N6—Cu2—O9	146.2 (3)	C41—C43—H43A	120.1
N7—Cu2—N8	79.1 (3)	C22—C43—H43A	120.1
N5—Cu2—N8	106.2 (3)	C42—C44—C2	120.1 (9)
N6—Cu2—N8	111.1 (3)	C42—C44—H44A	119.9
O9—Cu2—N8	102.7 (3)	C2—C44—H44A	119.9
O22—P1—O3	108.8 (3)	C26—C45—C2	121.3 (9)
O22—P1—O2	110.6 (3)	C26—C45—H45A	119.3
O3—P1—O2	108.5 (3)	C2—C45—H45A	119.3
O22—P1—O6	109.7 (3)	N2—C46—C9	121.3 (10)
O3—P1—O6	110.7 (3)	N2—C46—H46A	119.3
O2—P1—O6	108.5 (3)	C9—C46—H46A	119.3
P1—O2—Mo5	126.3 (3)	N5—C47—C42	122.1 (10)
P1—O2—Mo7	125.5 (3)	N5—C47—H47A	118.9
Mo5—O2—Mo7	90.74 (18)	C42—C47—H47A	118.9
P1—O2—Mo4	125.3 (3)	N8—C48—C38	117.5 (9)
Mo5—O2—Mo4	88.38 (19)	N8—C48—C29	121.9 (9)
Mo7—O2—Mo4	88.91 (19)	C38—C48—C29	120.7 (9)
P1—O3—Mo9	124.7 (3)

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