NdMo_7.7O₁₄ containing Mo₆, Mo₇ and Mo₈ clusters

Neodymium molybdenum oxide, NdMo_7.7O₁₄, crystallizes in the orthorhombic space group Aba2. Its crystal structure derives from the NdMo₈O₁₄ type which contains bicapped octahedral Mo₈ clusters. Because of the non-stoichiometry on the capping Mo sites and the absence of satellite reflections, Mo₆, Mo₇ and Mo₈ clusters are expected to co-exist randomly.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](Nd-O) = 0.008 Å
• Disorder in solvent or counterion
• R factor = 0.036
• wR factor = 0.084
• Data-to-parameter ratio = 23.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_302  Alert C Anion/Solvent Disorder .......................       6.00 Perc.

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced
          by the scaled T values. Since the ratio of scaled T's is
          identical to the ratio of reported T values, the scaling does
          not imply a change to the absorption corrections used in the
          study.
          Ratio of Tmax expected/reported      1.052
          Tmax scaled      0.492 Tmin scaled      0.260

REFLT_03
         From the CIF: _diffrn_reflns_theta_max           37.77
         From the CIF: _reflns_number_total               2556
         Count of symmetry unique reflns         1425
         Completeness (_total/calc)            179.37%
         TEST3: Check Friedels for noncentro structure
         Estimate of Friedel pairs measured      1131
         Fraction of Friedel pairs measured     0.794
         Are heavy atom types Z>Si present          yes
          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.


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check

---

Computing details

Data collection: COLLECT (Nonius, 1998); cell refinement: COLLECT; data reduction: DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: see Experimental; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, 1996); software used to prepare material for publication: SHELXL97.

(nd)

Crystal data

NdMo7.70O14	Dx = 7.189 Mg m^−3
Mr = 1106.98	Mo Kα radiation, λ = 0.71070 Å
Orthorhombic, Aba2	Cell parameters from 25665 reflections
a = 9.1639 (2) Å	θ = 1.0–37.8°
b = 9.9730 (2) Å	µ = 14.18 mm^−1
c = 11.1913 (2) Å	T = 293 K
V = 1022.79 (4) Å^3	Irregular, black
Z = 4	0.09 × 0.06 × 0.05 mm
F(000) = 1982

Data collection

Nonius KappaCCD diffractometer	2556 independent reflections
Radiation source: fine-focus sealed tube	2388 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.046
Detector resolution: 9 pixels mm^-1	θmax = 37.8°, θmin = 3.5°
φ scans (κ = 0) plus additional ω	h = −15→15
Absorption correction: multi-scan (SORTAV; Blessing, 1995)	k = −17→16
Tmin = 0.247, Tmax = 0.468	l = −19→17
11905 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0238P)^2 + 32.315P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.036	(Δ/σ)max < 0.001
wR(F^2) = 0.084	Δρmax = 2.83 e Å^−3
S = 1.11	Δρmin = −2.27 e Å^−3
2556 reflections	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
109 parameters	Extinction coefficient: 0.00120 (8)
1 restraint	Absolute structure: Flack H D (1983), 1137 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.01 (2)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Nd	0.0000	0.0000	0.49956 (7)	0.01190 (10)
Mo1	0.12151 (6)	−0.07437 (5)	0.83767 (5)	0.00579 (11)
Mo2	0.11841 (5)	0.16082 (5)	−0.04131 (5)	0.00617 (10)
Mo3	0.12480 (6)	−0.08277 (5)	0.08093 (5)	0.00596 (11)
Mo4	0.12416 (7)	0.66309 (7)	0.69340 (6)	0.00741 (17)	0.849 (4)
O1	0.2434 (7)	0.3313 (5)	0.2037 (5)	0.0079 (8)
O2	0.2470 (7)	0.0831 (4)	0.3329 (5)	0.0093 (8)
O3	0.0159 (6)	0.2514 (5)	0.3341 (4)	0.0072 (8)
O4	0.2323 (5)	0.3457 (5)	0.9562 (5)	0.0089 (8)
O5	0.2679 (6)	0.0795 (4)	0.0765 (6)	0.0099 (9)
O6	−0.0079 (6)	0.2616 (5)	0.0770 (5)	0.0141 (10)
O7	0.0000	0.0000	0.7132 (7)	0.0080 (11)
O8	0.0000	0.0000	0.2229 (7)	0.0121 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Nd	0.01147 (19)	0.01098 (18)	0.01325 (19)	0.00076 (17)	0.000	0.000
Mo1	0.0050 (2)	0.0054 (2)	0.0070 (2)	0.00057 (14)	0.00061 (18)	0.00014 (15)
Mo2	0.00544 (19)	0.00490 (19)	0.0082 (2)	0.00057 (14)	0.00118 (19)	0.00079 (18)
Mo3	0.0050 (2)	0.00648 (19)	0.0063 (2)	0.00118 (14)	0.00021 (17)	−0.00047 (18)
Mo4	0.0069 (3)	0.0062 (3)	0.0091 (3)	0.00151 (19)	0.0020 (2)	0.0021 (2)
O1	0.0105 (19)	0.0040 (16)	0.009 (2)	0.0000 (18)	0.0041 (16)	−0.0008 (13)
O2	0.0105 (19)	0.0093 (16)	0.0082 (19)	−0.0006 (19)	−0.0025 (19)	0.0004 (16)
O3	0.005 (2)	0.0063 (15)	0.0105 (19)	−0.0018 (13)	−0.0024 (16)	−0.0050 (15)
O4	0.0079 (18)	0.0086 (17)	0.010 (2)	−0.0011 (14)	0.0016 (19)	0.0006 (16)
O5	0.009 (2)	0.0094 (17)	0.011 (2)	−0.0015 (14)	−0.0042 (19)	−0.0008 (16)
O6	0.012 (2)	0.015 (2)	0.015 (2)	−0.0080 (17)	0.009 (2)	−0.0075 (19)
O7	0.005 (2)	0.007 (3)	0.012 (3)	−0.002 (2)	0.000	0.000
O8	0.011 (3)	0.017 (3)	0.008 (3)	0.000 (3)	0.000	0.000

Geometric parameters (Å, º)

Nd—O7	2.391 (7)	Mo3—O8	2.125 (6)
Nd—O5^i	2.428 (5)	Mo3—Mo1^xiii	2.7238 (8)
Nd—O5^ii	2.428 (5)	Mo3—Mo4^v	2.7261 (9)
Nd—O6^iii	2.531 (6)	Mo3—Mo2^vii	2.7286 (7)
Nd—O6^iv	2.531 (6)	Mo3—Mo4^vi	2.7562 (8)
Nd—O4^v	2.671 (5)	Mo3—Mo3^vii	2.8209 (10)
Nd—O4^vi	2.671 (5)	Mo3—Mo4^xvii	3.6469 (8)
Nd—O2^vii	3.048 (6)	Mo3—Nd^xii	3.6513 (6)
Nd—O2	3.048 (6)	Mo3—Mo1^xii	3.6969 (7)
Nd—O8	3.096 (8)	Mo4—O1^xviii	2.005 (5)
Nd—O3^vii	3.121 (5)	Mo4—O8^xviii	2.0123 (15)
Nd—O3	3.121 (5)	Mo4—O6^xviii	2.032 (6)
Nd—Mo2^iii	3.5817 (5)	Mo4—O5^xviii	2.035 (6)
Nd—Mo2^iv	3.5817 (5)	Mo4—O3^xviii	2.059 (5)
Nd—Mo3^i	3.6513 (6)	Mo4—O2^xviii	2.084 (6)
Mo1—O7	1.931 (5)	Mo4—Mo2^xviii	2.6274 (9)
Mo1—O2^i	1.980 (5)	Mo4—Mo3^iii	2.7261 (9)
Mo1—O3^iv	1.989 (5)	Mo4—Mo3^xviii	2.7562 (8)
Mo1—O4^viii	2.047 (5)	Mo4—Mo1^xix	3.0761 (8)
Mo1—O1^iv	2.093 (6)	Mo4—Mo3^xx	3.6469 (8)
Mo1—Mo1^vii	2.6758 (11)	Mo4—Mo1^xxi	3.6942 (8)
Mo1—Mo2^ix	2.7086 (7)	Mo4—Nd^xviii	3.9598 (9)
Mo1—Mo2^x	2.7223 (7)	O1—Mo4^vi	2.005 (5)
Mo1—Mo3^ix	2.7238 (8)	O1—Mo3^xxi	2.021 (6)
Mo1—Mo4^xi	3.0761 (8)	O1—Mo1^xv	2.093 (5)
Mo1—Mo4^viii	3.6942 (8)	O2—Mo1^xii	1.980 (5)
Mo1—Mo3^i	3.6969 (7)	O2—Mo2^i	2.026 (6)
Mo1—Nd^i	3.9828 (6)	O2—Mo4^vi	2.084 (6)
Mo2—O6	2.025 (5)	O3—Mo1^xv	1.989 (5)
Mo2—O2^xii	2.026 (6)	O3—Mo2^iii	2.055 (5)
Mo2—O3^v	2.055 (5)	O3—Mo4^vi	2.059 (5)
Mo2—O5	2.067 (6)	O4—Mo3^xxii	2.042 (5)
Mo2—O4^xiii	2.119 (5)	O4—Mo1^xxi	2.047 (5)
Mo2—Mo4^vi	2.6274 (9)	O4—Mo2^ix	2.119 (5)
Mo2—Mo1^xiii	2.7086 (7)	O4—Nd^xviii	2.671 (5)
Mo2—Mo1^xiv	2.7223 (7)	O5—Mo4^vi	2.035 (6)
Mo2—Mo3^vii	2.7286 (7)	O5—Nd^xii	2.428 (5)
Mo2—Mo3	2.7886 (7)	O6—Mo4^vi	2.032 (6)
Mo2—Nd^xv	3.5817 (5)	O6—Mo3^vii	2.082 (5)
Mo2—Nd^xii	3.8742 (5)	O6—Nd^xv	2.531 (6)
Mo3—O1^viii	2.021 (6)	O7—Mo1^vii	1.931 (5)
Mo3—O4^xvi	2.042 (5)	O8—Mo4^v	2.0123 (15)
Mo3—O6^vii	2.082 (5)	O8—Mo4^vi	2.0123 (15)
Mo3—O5	2.083 (5)	O8—Mo3^vii	2.125 (6)
O7—Nd—O5^i	69.23 (15)	Mo1^xiv—Mo2—Mo3	89.15 (2)
O7—Nd—O5^ii	69.23 (15)	Mo3^vii—Mo2—Mo3	61.49 (2)
O5^i—Nd—O5^ii	138.5 (3)	O6—Mo2—Nd^xv	43.50 (16)
O7—Nd—O6^iii	69.99 (12)	O2^xii—Mo2—Nd^xv	129.39 (13)
O5^i—Nd—O6^iii	63.06 (16)	O3^v—Mo2—Nd^xv	60.21 (15)
O5^ii—Nd—O6^iii	102.14 (17)	O5—Mo2—Nd^xv	119.33 (14)
O7—Nd—O6^iv	69.99 (12)	O4^xiii—Mo2—Nd^xv	47.87 (13)
O5^i—Nd—O6^iv	102.14 (17)	Mo4^vi—Mo2—Nd^xv	82.54 (2)
O5^ii—Nd—O6^iv	63.06 (16)	Mo1^xiii—Mo2—Nd^xv	152.23 (3)
O6^iii—Nd—O6^iv	140.0 (2)	Mo1^xiv—Mo2—Nd^xv	96.774 (19)
O7—Nd—O4^v	100.46 (13)	Mo3^vii—Mo2—Nd^xv	87.589 (18)
O5^i—Nd—O4^v	125.07 (14)	Mo3—Mo2—Nd^xv	140.03 (2)
O5^ii—Nd—O4^v	63.53 (15)	O6—Mo2—Nd^xii	130.09 (18)
O6^iii—Nd—O4^v	62.86 (17)	O2^xii—Mo2—Nd^xii	51.25 (18)
O6^iv—Nd—O4^v	125.48 (17)	O3^v—Mo2—Nd^xii	142.83 (14)
O7—Nd—O4^vi	100.46 (13)	O5—Mo2—Nd^xii	33.29 (17)
O5^i—Nd—O4^vi	63.53 (15)	O4^xiii—Mo2—Nd^xii	85.24 (13)
O5^ii—Nd—O4^vi	125.07 (14)	Mo4^vi—Mo2—Nd^xii	82.38 (2)
O6^iii—Nd—O4^vi	125.48 (17)	Mo1^xiii—Mo2—Nd^xii	72.006 (16)
O6^iv—Nd—O4^vi	62.86 (17)	Mo1^xiv—Mo2—Nd^xii	131.04 (2)
O4^v—Nd—O4^vi	159.1 (3)	Mo3^vii—Mo2—Nd^xii	124.05 (2)
O7—Nd—O2^vii	127.73 (12)	Mo3—Mo2—Nd^xii	64.054 (16)
O5^i—Nd—O2^vii	163.0 (2)	Nd^xv—Mo2—Nd^xii	130.491 (16)
O5^ii—Nd—O2^vii	58.50 (16)	O1^viii—Mo3—O4^xvi	86.2 (2)
O6^iii—Nd—O2^vii	119.07 (16)	O1^viii—Mo3—O6^vii	87.6 (2)
O6^iv—Nd—O2^vii	86.15 (16)	O4^xvi—Mo3—O6^vii	90.9 (2)
O4^v—Nd—O2^vii	56.88 (13)	O1^viii—Mo3—O5	88.3 (2)
O4^vi—Nd—O2^vii	108.92 (16)	O4^xvi—Mo3—O5	81.5 (2)
O7—Nd—O2	127.73 (12)	O6^vii—Mo3—O5	171.6 (2)
O5^i—Nd—O2	58.50 (16)	O1^viii—Mo3—O8	88.7 (2)
O5^ii—Nd—O2	163.0 (2)	O4^xvi—Mo3—O8	172.69 (18)
O6^iii—Nd—O2	86.15 (16)	O6^vii—Mo3—O8	94.12 (18)
O6^iv—Nd—O2	119.07 (16)	O5—Mo3—O8	93.14 (16)
O4^v—Nd—O2	108.92 (16)	O1^viii—Mo3—Mo1^xiii	134.39 (16)
O4^vi—Nd—O2	56.88 (13)	O4^xvi—Mo3—Mo1^xiii	48.31 (15)
O2^vii—Nd—O2	104.5 (2)	O6^vii—Mo3—Mo1^xiii	89.96 (16)
O7—Nd—O8	180.000 (1)	O5—Mo3—Mo1^xiii	87.67 (18)
O5^i—Nd—O8	110.77 (15)	O8—Mo3—Mo1^xiii	136.85 (14)
O5^ii—Nd—O8	110.77 (15)	O1^viii—Mo3—Mo4^v	93.53 (17)
O6^iii—Nd—O8	110.01 (12)	O4^xvi—Mo3—Mo4^v	138.54 (14)
O6^iv—Nd—O8	110.01 (12)	O6^vii—Mo3—Mo4^v	47.71 (18)
O4^v—Nd—O8	79.54 (13)	O5—Mo3—Mo4^v	139.99 (16)
O4^vi—Nd—O8	79.54 (13)	O8—Mo3—Mo4^v	47.03 (2)
O2^vii—Nd—O8	52.27 (11)	Mo1^xiii—Mo3—Mo4^v	117.47 (3)
O2—Nd—O8	52.27 (11)	O1^viii—Mo3—Mo2^vii	135.10 (15)
O7—Nd—O3^vii	126.40 (9)	O4^xvi—Mo3—Mo2^vii	94.67 (15)
O5^i—Nd—O3^vii	120.91 (16)	O6^vii—Mo3—Mo2^vii	47.49 (15)
O5^ii—Nd—O3^vii	84.67 (16)	O5—Mo3—Mo2^vii	136.36 (16)
O6^iii—Nd—O3^vii	163.56 (16)	O8—Mo3—Mo2^vii	92.64 (10)
O6^iv—Nd—O3^vii	56.43 (14)	Mo1^xiii—Mo3—Mo2^vii	59.906 (19)
O4^v—Nd—O3^vii	108.54 (15)	Mo4^v—Mo3—Mo2^vii	57.59 (2)
O4^vi—Nd—O3^vii	57.77 (14)	O1^viii—Mo3—Mo4^vi	93.90 (14)
O2^vii—Nd—O3^vii	51.95 (14)	O4^xvi—Mo3—Mo4^vi	128.63 (14)
O2—Nd—O3^vii	83.69 (13)	O6^vii—Mo3—Mo4^vi	140.45 (18)
O8—Nd—O3^vii	53.60 (9)	O5—Mo3—Mo4^vi	47.25 (16)
O7—Nd—O3	126.40 (9)	O8—Mo3—Mo4^vi	46.50 (2)
O5^i—Nd—O3	84.67 (15)	Mo1^xiii—Mo3—Mo4^vi	115.41 (3)
O5^ii—Nd—O3	120.91 (16)	Mo4^v—Mo3—Mo4^vi	92.80 (3)
O6^iii—Nd—O3	56.43 (14)	Mo2^vii—Mo3—Mo4^vi	118.75 (2)
O6^iv—Nd—O3	163.56 (16)	O1^viii—Mo3—Mo2	135.71 (15)
O4^v—Nd—O3	57.77 (14)	O4^xvi—Mo3—Mo2	89.00 (14)
O4^vi—Nd—O3	108.54 (14)	O6^vii—Mo3—Mo2	136.49 (15)
O2^vii—Nd—O3	83.69 (13)	O5—Mo3—Mo2	47.53 (15)
O2—Nd—O3	51.95 (14)	O8—Mo3—Mo2	90.98 (10)
O8—Nd—O3	53.60 (9)	Mo1^xiii—Mo3—Mo2	58.847 (18)
O3^vii—Nd—O3	107.21 (18)	Mo4^v—Mo3—Mo2	117.71 (3)
O7—Nd—Mo2^iii	97.338 (16)	Mo2^vii—Mo3—Mo2	89.16 (2)
O5^i—Nd—Mo2^iii	90.13 (11)	Mo4^vi—Mo3—Mo2	56.57 (2)
O5^ii—Nd—Mo2^iii	95.06 (11)	O1^viii—Mo3—Mo3^vii	137.14 (16)
O6^iii—Nd—Mo2^iii	33.42 (12)	O4^xvi—Mo3—Mo3^vii	136.41 (15)
O6^iv—Nd—Mo2^iii	157.23 (12)	O6^vii—Mo3—Mo3^vii	94.82 (17)
O4^v—Nd—Mo2^iii	36.03 (10)	O5—Mo3—Mo3^vii	93.19 (14)
O4^vi—Nd—Mo2^iii	139.67 (11)	O8—Mo3—Mo3^vii	48.40 (14)
O2^vii—Nd—Mo2^iii	87.34 (9)	Mo1^xiii—Mo3—Mo3^vii	88.454 (15)
O2—Nd—Mo2^iii	83.69 (9)	Mo4^v—Mo3—Mo3^vii	59.56 (2)
O8—Nd—Mo2^iii	82.662 (16)	Mo2^vii—Mo3—Mo3^vii	60.30 (2)
O3^vii—Nd—Mo2^iii	131.99 (9)	Mo4^vi—Mo3—Mo3^vii	58.51 (2)
O3—Nd—Mo2^iii	34.86 (10)	Mo2—Mo3—Mo3^vii	58.207 (17)
O7—Nd—Mo2^iv	97.338 (16)	O1^viii—Mo3—Mo4^xvii	24.95 (14)
O5^i—Nd—Mo2^iv	95.06 (11)	O4^xvi—Mo3—Mo4^xvii	65.71 (15)
O5^ii—Nd—Mo2^iv	90.13 (11)	O6^vii—Mo3—Mo4^xvii	74.72 (16)
O6^iii—Nd—Mo2^iv	157.23 (13)	O5—Mo3—Mo4^xvii	98.69 (14)
O6^iv—Nd—Mo2^iv	33.42 (12)	O8—Mo3—Mo4^xvii	110.58 (14)
O4^v—Nd—Mo2^iv	139.67 (11)	Mo1^xiii—Mo3—Mo4^xvii	111.92 (2)
O4^vi—Nd—Mo2^iv	36.03 (10)	Mo4^v—Mo3—Mo4^xvii	99.46 (2)
O2^vii—Nd—Mo2^iv	83.69 (9)	Mo2^vii—Mo3—Mo4^xvii	119.34 (2)
O2—Nd—Mo2^iv	87.34 (9)	Mo4^vi—Mo3—Mo4^xvii	117.52 (2)
O8—Nd—Mo2^iv	82.662 (16)	Mo2—Mo3—Mo4^xvii	142.00 (2)
O3^vii—Nd—Mo2^iv	34.86 (10)	Mo3^vii—Mo3—Mo4^xvii	156.66 (2)
O3—Nd—Mo2^iv	131.99 (9)	O1^viii—Mo3—Nd^xii	72.70 (17)
Mo2^iii—Nd—Mo2^iv	165.32 (3)	O4^xvi—Mo3—Nd^xii	45.96 (14)
O7—Nd—Mo3^i	75.558 (14)	O6^vii—Mo3—Nd^xii	132.31 (18)
O5^i—Nd—Mo3^i	32.90 (11)	O5—Mo3—Nd^xii	39.27 (15)
O5^ii—Nd—Mo3^i	131.51 (13)	O8—Mo3—Nd^xii	127.27 (6)
O6^iii—Nd—Mo3^i	95.75 (13)	Mo1^xiii—Mo3—Nd^xii	75.77 (2)
O6^iv—Nd—Mo3^i	74.29 (14)	Mo4^v—Mo3—Nd^xii	165.85 (3)
O4^v—Nd—Mo3^i	157.82 (10)	Mo2^vii—Mo3—Nd^xii	135.12 (2)
O4^vi—Nd—Mo3^i	33.34 (12)	Mo4^vi—Mo3—Nd^xii	85.112 (19)
O2^vii—Nd—Mo3^i	142.23 (10)	Mo2—Mo3—Nd^xii	72.573 (16)
O2—Nd—Mo3^i	60.97 (11)	Mo3^vii—Mo3—Nd^xii	129.14 (2)
O8—Nd—Mo3^i	104.442 (14)	Mo4^xvii—Mo3—Nd^xii	69.464 (16)
O3^vii—Nd—Mo3^i	90.59 (10)	O1^viii—Mo3—Mo1^xii	26.49 (13)
O3—Nd—Mo3^i	106.60 (9)	O4^xvi—Mo3—Mo1^xii	97.81 (15)
Mo2^iii—Nd—Mo3^i	122.047 (11)	O6^vii—Mo3—Mo1^xii	111.08 (15)
Mo2^iv—Nd—Mo3^i	62.166 (11)	O5—Mo3—Mo1^xii	66.75 (16)
O7—Mo1—O2^i	91.54 (18)	O8—Mo3—Mo1^xii	75.43 (13)
O7—Mo1—O3^iv	92.32 (15)	Mo1^xiii—Mo3—Mo1^xii	141.54 (2)
O2^i—Mo1—O3^iv	171.2 (2)	Mo4^v—Mo3—Mo1^xii	100.03 (2)
O7—Mo1—O4^viii	173.9 (2)	Mo2^vii—Mo3—Mo1^xii	155.48 (2)
O2^i—Mo1—O4^viii	85.9 (2)	Mo4^vi—Mo3—Mo1^xii	68.053 (19)
O3^iv—Mo1—O4^viii	89.5 (2)	Mo2—Mo3—Mo1^xii	112.01 (2)
O7—Mo1—O1^iv	87.9 (2)	Mo3^vii—Mo3—Mo1^xii	119.779 (15)
O2^i—Mo1—O1^iv	90.7 (2)	Mo4^xvii—Mo3—Mo1^xii	49.521 (15)
O3^iv—Mo1—O1^iv	81.5 (2)	Nd^xii—Mo3—Mo1^xii	66.207 (16)
O4^viii—Mo1—O1^iv	86.6 (2)	O1^xviii—Mo4—O8^xviii	167.1 (3)
O7—Mo1—Mo1^vii	46.16 (15)	O1^xviii—Mo4—O6^xviii	87.5 (2)
O2^i—Mo1—Mo1^vii	93.83 (17)	O8^xviii—Mo4—O6^xviii	99.2 (2)
O3^iv—Mo1—Mo1^vii	94.55 (15)	O1^xviii—Mo4—O5^xviii	91.6 (2)
O4^viii—Mo1—Mo1^vii	139.51 (16)	O8^xviii—Mo4—O5^xviii	98.06 (19)
O1^iv—Mo1—Mo1^vii	133.90 (16)	O6^xviii—Mo4—O5^xviii	99.9 (2)
O7—Mo1—Mo2^ix	91.26 (11)	O1^xviii—Mo4—O3^xviii	82.0 (2)
O2^i—Mo1—Mo2^ix	48.17 (17)	O8^xviii—Mo4—O3^xviii	87.0 (2)
O3^iv—Mo1—Mo2^ix	139.58 (15)	O6^xviii—Mo4—O3^xviii	89.8 (2)
O4^viii—Mo1—Mo2^ix	91.14 (14)	O5^xviii—Mo4—O3^xviii	168.2 (2)
O1^iv—Mo1—Mo2^ix	138.85 (15)	O1^xviii—Mo4—O2^xviii	89.0 (2)
Mo1^vii—Mo1—Mo2^ix	60.74 (2)	O8^xviii—Mo4—O2^xviii	82.7 (2)
O7—Mo1—Mo2^x	90.85 (11)	O6^xviii—Mo4—O2^xviii	171.0 (2)
O2^i—Mo1—Mo2^x	139.11 (17)	O5^xviii—Mo4—O2^xviii	88.6 (2)
O3^iv—Mo1—Mo2^x	48.73 (15)	O3^xviii—Mo4—O2^xviii	81.4 (2)
O4^viii—Mo1—Mo2^x	94.74 (15)	O1^xviii—Mo4—Mo2^xviii	94.35 (16)
O1^iv—Mo1—Mo2^x	130.17 (15)	O8^xviii—Mo4—Mo2^xviii	98.4 (2)
Mo1^vii—Mo1—Mo2^x	60.23 (2)	O6^xviii—Mo4—Mo2^xviii	49.53 (15)
Mo2^ix—Mo1—Mo2^x	90.98 (3)	O5^xviii—Mo4—Mo2^xviii	50.70 (16)
O7—Mo1—Mo3^ix	137.65 (15)	O3^xviii—Mo4—Mo2^xviii	139.34 (15)
O2^i—Mo1—Mo3^ix	92.55 (18)	O2^xviii—Mo4—Mo2^xviii	139.17 (17)
O3^iv—Mo1—Mo3^ix	89.92 (15)	O1^xviii—Mo4—Mo3^iii	136.76 (16)
O4^viii—Mo1—Mo3^ix	48.16 (16)	O8^xviii—Mo4—Mo3^iii	50.58 (16)
O1^iv—Mo1—Mo3^ix	134.12 (16)	O6^xviii—Mo4—Mo3^iii	49.28 (15)
Mo1^vii—Mo1—Mo3^ix	91.505 (16)	O5^xviii—Mo4—Mo3^iii	97.14 (15)
Mo2^ix—Mo1—Mo3^ix	61.771 (19)	O3^xviii—Mo4—Mo3^iii	94.34 (14)
Mo2^x—Mo1—Mo3^ix	60.13 (2)	O2^xviii—Mo4—Mo3^iii	133.29 (15)
O7—Mo1—Mo4^xi	87.30 (11)	Mo2^xviii—Mo4—Mo3^iii	61.25 (2)
O2^i—Mo1—Mo4^xi	131.00 (17)	O1^xviii—Mo4—Mo3^xviii	140.30 (17)
O3^iv—Mo1—Mo4^xi	41.40 (15)	O8^xviii—Mo4—Mo3^xviii	49.99 (16)
O4^viii—Mo1—Mo4^xi	90.21 (14)	O6^xviii—Mo4—Mo3^xviii	97.97 (15)
O1^iv—Mo1—Mo4^xi	40.29 (14)	O5^xviii—Mo4—Mo3^xviii	48.74 (13)
Mo1^vii—Mo1—Mo4^xi	118.58 (3)	O3^xviii—Mo4—Mo3^xviii	136.97 (15)
Mo2^ix—Mo1—Mo4^xi	178.33 (3)	O2^xviii—Mo4—Mo3^xviii	90.02 (14)
Mo2^x—Mo1—Mo4^xi	89.88 (2)	Mo2^xviii—Mo4—Mo3^xviii	62.34 (2)
Mo3^ix—Mo1—Mo4^xi	119.89 (2)	Mo3^iii—Mo4—Mo3^xviii	61.93 (2)
O7—Mo1—Mo4^viii	78.60 (7)	O1^xviii—Mo4—Mo1^xix	42.44 (16)
O2^i—Mo1—Mo4^viii	25.30 (18)	O8^xviii—Mo4—Mo1^xix	126.69 (18)
O3^iv—Mo1—Mo4^viii	149.10 (15)	O6^xviii—Mo4—Mo1^xix	85.42 (15)
O4^viii—Mo1—Mo4^viii	96.90 (14)	O5^xviii—Mo4—Mo1^xix	133.73 (14)
O1^iv—Mo1—Mo4^viii	68.80 (14)	O3^xviii—Mo4—Mo1^xix	39.70 (14)
Mo1^vii—Mo1—Mo4^viii	99.77 (3)	O2^xviii—Mo4—Mo1^xix	86.38 (14)
Mo2^ix—Mo1—Mo4^viii	70.731 (19)	Mo2^xviii—Mo4—Mo1^xix	122.14 (3)
Mo2^x—Mo1—Mo4^viii	158.43 (2)	Mo3^iii—Mo4—Mo1^xix	119.07 (3)
Mo3^ix—Mo1—Mo4^viii	116.71 (2)	Mo3^xviii—Mo4—Mo1^xix	175.50 (3)
Mo4^xi—Mo1—Mo4^viii	108.13 (2)	O1^xviii—Mo4—Mo3^xx	25.16 (16)
O7—Mo1—Mo3^i	79.09 (14)	O8^xviii—Mo4—Mo3^xx	167.17 (19)
O2^i—Mo1—Mo3^i	67.32 (17)	O6^xviii—Mo4—Mo3^xx	79.52 (15)
O3^iv—Mo1—Mo3^i	105.70 (15)	O5^xviii—Mo4—Mo3^xx	69.79 (13)
O4^viii—Mo1—Mo3^i	94.79 (16)	O3^xviii—Mo4—Mo3^xx	105.69 (14)
O1^iv—Mo1—Mo3^i	25.51 (13)	O2^xviii—Mo4—Mo3^xx	100.60 (16)
Mo1^vii—Mo1—Mo3^i	122.405 (16)	Mo2^xviii—Mo4—Mo3^xx	70.95 (2)
Mo2^ix—Mo1—Mo3^i	114.51 (2)	Mo3^iii—Mo4—Mo3^xx	124.95 (3)
Mo2^x—Mo1—Mo3^i	152.54 (2)	Mo3^xviii—Mo4—Mo3^xx	117.34 (3)
Mo3^ix—Mo1—Mo3^i	140.27 (2)	Mo1^xix—Mo4—Mo3^xx	66.085 (18)
Mo4^xi—Mo1—Mo3^i	64.394 (17)	O1^xviii—Mo4—Mo1^xxi	99.63 (17)
Mo4^viii—Mo1—Mo3^i	43.789 (14)	O8^xviii—Mo4—Mo1^xxi	76.52 (9)
O7—Mo1—Nd^i	139.34 (4)	O6^xviii—Mo4—Mo1^xxi	165.04 (15)
O2^i—Mo1—Nd^i	48.29 (17)	O5^xviii—Mo4—Mo1^xxi	67.05 (16)
O3^iv—Mo1—Nd^i	126.55 (15)	O3^xviii—Mo4—Mo1^xxi	104.13 (15)
O4^viii—Mo1—Nd^i	37.61 (14)	O2^xviii—Mo4—Mo1^xxi	23.96 (15)
O1^iv—Mo1—Nd^i	86.83 (17)	Mo2^xviii—Mo4—Mo1^xxi	116.36 (3)
Mo1^vii—Mo1—Nd^i	128.43 (2)	Mo3^iii—Mo4—Mo1^xxi	122.78 (3)
Mo2^ix—Mo1—Nd^i	67.692 (15)	Mo3^xviii—Mo4—Mo1^xxi	68.158 (18)
Mo2^x—Mo1—Nd^i	122.41 (2)	Mo1^xix—Mo4—Mo1^xxi	108.74 (2)
Mo3^ix—Mo1—Nd^i	62.704 (18)	Mo3^xx—Mo4—Mo1^xxi	101.44 (2)
Mo4^xi—Mo1—Nd^i	112.98 (2)	O1^xviii—Mo4—Nd^xviii	116.76 (16)
Mo4^viii—Mo1—Nd^i	61.967 (15)	O8^xviii—Mo4—Nd^xviii	50.5 (2)
Mo3^i—Mo1—Nd^i	79.055 (16)	O6^xviii—Mo4—Nd^xviii	125.63 (15)
O7—Mo1—Nd	24.37 (15)	O5^xviii—Mo4—Nd^xviii	125.03 (15)
O2^i—Mo1—Nd	89.82 (18)	O3^xviii—Mo4—Nd^xviii	51.37 (15)
O3^iv—Mo1—Nd	90.43 (14)	O2^xviii—Mo4—Nd^xviii	49.43 (18)
O4^viii—Mo1—Nd	149.84 (16)	Mo2^xviii—Mo4—Nd^xviii	148.84 (3)
O1^iv—Mo1—Nd	63.63 (16)	Mo3^iii—Mo4—Nd^xviii	92.20 (2)
Mo1^vii—Mo1—Nd	70.528 (8)	Mo3^xviii—Mo4—Nd^xviii	91.74 (2)
Mo2^ix—Mo1—Nd	107.97 (2)	Mo1^xix—Mo4—Nd^xviii	83.868 (19)
Mo2^x—Mo1—Nd	107.667 (19)	Mo3^xx—Mo4—Nd^xviii	139.94 (2)
Mo3^ix—Mo1—Nd	162.00 (2)	Mo1^xxi—Mo4—Nd^xviii	62.599 (13)
Mo4^xi—Mo1—Nd	70.406 (16)	Mo4^vi—O1—Mo3^xxi	129.9 (3)
Mo4^viii—Mo1—Nd	69.176 (14)	Mo4^vi—O1—Mo1^xv	97.3 (3)
Mo3^i—Mo1—Nd	56.351 (12)	Mo3^xxi—O1—Mo1^xv	128.0 (2)
Nd^i—Mo1—Nd	129.499 (17)	Mo1^xii—O2—Mo2^i	85.1 (2)
O6—Mo2—O2^xii	172.7 (2)	Mo1^xii—O2—Mo4^vi	130.7 (3)
O6—Mo2—O3^v	83.7 (2)	Mo2^i—O2—Mo4^vi	134.7 (2)
O2^xii—Mo2—O3^v	93.2 (2)	Mo1^xii—O2—Nd	102.70 (19)
O6—Mo2—O5	99.0 (2)	Mo2^i—O2—Nd	97.5 (2)
O2^xii—Mo2—O5	83.7 (2)	Mo4^vi—O2—Nd	99.3 (2)
O3^v—Mo2—O5	175.27 (19)	Mo1^xv—O3—Mo2^iii	84.60 (19)
O6—Mo2—O4^xiii	81.8 (2)	Mo1^xv—O3—Mo4^vi	98.9 (2)
O2^xii—Mo2—O4^xiii	91.4 (2)	Mo2^iii—O3—Mo4^vi	171.7 (3)
O3^v—Mo2—O4^xiii	85.2 (2)	Mo1^xv—O3—Nd	135.5 (2)
O5—Mo2—O4^xiii	91.33 (19)	Mo2^iii—O3—Nd	84.93 (17)
O6—Mo2—Mo4^vi	49.75 (18)	Mo4^vi—O3—Nd	97.61 (19)
O2^xii—Mo2—Mo4^vi	133.30 (18)	Mo3^xxii—O4—Mo1^xxi	83.54 (18)
O3^v—Mo2—Mo4^vi	133.36 (15)	Mo3^xxii—O4—Mo2^ix	127.7 (3)
O5—Mo2—Mo4^vi	49.64 (17)	Mo1^xxi—O4—Mo2^ix	132.0 (3)
O4^xiii—Mo2—Mo4^vi	89.74 (16)	Mo3^xxii—O4—Nd^xviii	100.7 (2)
O6—Mo2—Mo1^xiii	139.70 (15)	Mo1^xxi—O4—Nd^xviii	114.5 (2)
O2^xii—Mo2—Mo1^xiii	46.75 (15)	Mo2^ix—O4—Nd^xviii	96.10 (18)
O3^v—Mo2—Mo1^xiii	92.05 (15)	Mo4^vi—O5—Mo2	79.66 (18)
O5—Mo2—Mo1^xiii	88.41 (14)	Mo4^vi—O5—Mo3	84.0 (2)
O4^xiii—Mo2—Mo1^xiii	137.89 (15)	Mo2—O5—Mo3	84.4 (2)
Mo4^vi—Mo2—Mo1^xiii	120.47 (3)	Mo4^vi—O5—Nd^xii	158.2 (3)
O6—Mo2—Mo1^xiv	91.20 (17)	Mo2—O5—Nd^xii	118.9 (3)
O2^xii—Mo2—Mo1^xiv	91.42 (18)	Mo3—O5—Nd^xii	107.8 (2)
O3^v—Mo2—Mo1^xiv	46.66 (14)	Mo2—O6—Mo4^vi	80.7 (2)
O5—Mo2—Mo1^xiv	136.74 (13)	Mo2—O6—Mo3^vii	83.26 (19)
O4^xiii—Mo2—Mo1^xiv	131.84 (15)	Mo4^vi—O6—Mo3^vii	83.0 (2)
Mo4^vi—Mo2—Mo1^xiv	121.08 (3)	Mo2—O6—Nd^xv	103.1 (2)
Mo1^xiii—Mo2—Mo1^xiv	59.03 (2)	Mo4^vi—O6—Nd^xv	131.1 (3)
O6—Mo2—Mo3^vii	49.25 (15)	Mo3^vii—O6—Nd^xv	145.8 (3)
O2^xii—Mo2—Mo3^vii	137.44 (15)	Mo1—O7—Mo1^vii	87.7 (3)
O3^v—Mo2—Mo3^vii	88.42 (14)	Mo1—O7—Nd	136.16 (15)
O5—Mo2—Mo3^vii	96.29 (16)	Mo1^vii—O7—Nd	136.16 (15)
O4^xiii—Mo2—Mo3^vii	131.08 (14)	Mo4^v—O8—Mo4^vi	161.1 (4)
Mo4^vi—Mo2—Mo3^vii	61.16 (2)	Mo4^v—O8—Mo3^vii	83.51 (18)
Mo1^xiii—Mo2—Mo3^vii	90.70 (2)	Mo4^vi—O8—Mo3^vii	82.40 (18)
Mo1^xiv—Mo2—Mo3^vii	59.960 (19)	Mo4^v—O8—Mo3	82.40 (18)
O6—Mo2—Mo3	97.12 (16)	Mo4^vi—O8—Mo3	83.51 (18)
O2^xii—Mo2—Mo3	89.70 (13)	Mo3^vii—O8—Mo3	83.2 (3)
O3^v—Mo2—Mo3	135.74 (14)	Mo4^v—O8—Nd	99.4 (2)
O5—Mo2—Mo3	48.04 (13)	Mo4^vi—O8—Nd	99.4 (2)
O4^xiii—Mo2—Mo3	138.94 (15)	Mo3^vii—O8—Nd	138.40 (14)
Mo4^vi—Mo2—Mo3	61.09 (2)	Mo3—O8—Nd	138.40 (14)
Mo1^xiii—Mo2—Mo3	59.382 (18)

Symmetry codes: (i) −x+1/2, y, z+1/2; (ii) x−1/2, −y, z+1/2; (iii) −x, −y+1/2, z+1/2; (iv) x, y−1/2, z+1/2; (v) −x, −y+1/2, z−1/2; (vi) x, y−1/2, z−1/2; (vii) −x, −y, z; (viii) −x+1/2, y−1/2, z; (ix) x, y, z+1; (x) −x, −y, z+1; (xi) x, y−1, z; (xii) −x+1/2, y, z−1/2; (xiii) x, y, z−1; (xiv) −x, −y, z−1; (xv) x, y+1/2, z−1/2; (xvi) −x+1/2, y−1/2, z−1; (xvii) −x+1/2, y−1, z−1/2; (xviii) x, y+1/2, z+1/2; (xix) x, y+1, z; (xx) −x+1/2, y+1, z+1/2; (xxi) −x+1/2, y+1/2, z; (xxii) −x+1/2, y+1/2, z+1.