Large, larger, largest – a family of cluster-based tantalum copper aluminides with giant unit cells. I. Structure solution and refinement

Weber, T.; Dshemuchadse, J.; Kobas, M.; Conrad, M.; Harbrecht, B.; Steurer, W.

doi:10.1107/S0108768109014001

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Large, larger, largest - a family of cluster-based tantalum copper aluminides with giant unit cells. I. Structure solution and refinement

T. Weber, J. Dshemuchadse, M. Kobas, M. Conrad, B. Harbrecht and W. Steurer

This is the first of two parts, where we report the structure determination of a novel family of cluster-based intermetallic phases of unprecedented complexity: cF444-Al_63.6Ta_36.4 (AT-19), a = 19.1663 (1) Å, V = 7040 Å³, cF(5928 - x)-Al_56.6Cu_3.9Ta_39.5, x = 20 (ACT-45), a = 45.376 (1) Å, V = 93 428 Å³ and cF(23 256 - x)-Al_55.4Cu_5.4Ta_39.1, x = 122 (ACT-71), a = 71.490 (4) Å, V = 365 372 Å³. The space group is $F{\bar 4}3m$ in all three cases. These cluster-based structures are closely related to the class of Frank-Kasper phases. It is remarkable that all three structures show the same average structure that resembles the cubic Laves phase.

Keywords: intermetallics; clusters; average structure; X-ray structure analysis.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768109014001/sn5082sup1.cif Contains datablocks at19, act45, act71, publication_text
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768109014001/sn5082at19sup2.hkl Contains datablock at19
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768109014001/sn5082act45sup3.hkl Contains datablock act45
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768109014001/sn5082act71sup4.hkl Contains datablock act71

Computing details top

Data collection: CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) for at19. Cell refinement: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) for at19; XDS (Kabsch, 1993) for act45, act71. Data reduction: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) for at19; XDS (Kabsch, 1993) for act45, act71. Program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007) for act45, act71. For all compounds, program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).

Figures top

(at19) top

Crystal data top

Al_282.23Ta_161.77	Mo Kα radiation, λ = 0.71073 Å
M_r = 36886.85	Cell parameters from 9013 reflections
Cubic, F43m	θ = 4.3–66.6°
a = 19.1663 (1) Å	µ = 63.41 mm⁻¹
V = 7040.68 (6) Å³	T = 293 K
Z = 1	Irregular, metallic light grey
F(000) = 15478	0.04 × 0.02 × 0.02 mm
D_x = 8.700 Mg m⁻³

Data collection top

Goniometer Xcalibur, detector: Onyx CCD diffractometer	5264 independent reflections
Radiation source: Enhance (Mo) X-ray Source	3661 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.056
Detector resolution: 8.1188 pixels mm^-1	θ_max = 67.3°, θ_min = 4.3°
ω–scan	h = −49→35
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −46→30
T_min = 0.186, T_max = 0.364	l = −49→48
33911 measured reflections

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0426P)²] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.038	(Δ/σ)_max = 0.002
wR(F²) = 0.084	Δρ_max = 9.80 e Å⁻³
S = 0.90	Δρ_min = −10.35 e Å⁻³
5264 reflections	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 2374 Friedel pairs
62 parameters	Absolute structure parameter: 0.548 (17)
0 restraints

Crystal data top

Al_282.23Ta_161.77	Z = 1
M_r = 36886.85	Mo Kα radiation
Cubic, F43m	µ = 63.41 mm⁻¹
a = 19.1663 (1) Å	T = 293 K
V = 7040.68 (6) Å³	0.04 × 0.02 × 0.02 mm

Data collection top

Goniometer Xcalibur, detector: Onyx CCD diffractometer	5264 independent reflections
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	3661 reflections with I > 2σ(I)
T_min = 0.186, T_max = 0.364	R_int = 0.056
33911 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.038	0 restraints
wR(F²) = 0.084	Δρ_max = 9.80 e Å⁻³
S = 0.90	Δρ_min = −10.35 e Å⁻³
5264 reflections	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 2374 Friedel pairs
62 parameters	Absolute structure parameter: 0.548 (17)

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	Occ. (<1)
Ta1	0.0000	0.0000	0.0000	0.00525 (11)
Ta2	0.911720 (16)	0.911720 (16)	0.911720 (16)	0.00984 (8)
Ta3A	0.18428 (3)	0.18428 (3)	0.00740 (4)	0.00570 (5)*	0.817 (6)
Ta3B	0.19052 (13)	0.19052 (13)	0.00006 (17)	0.00570 (5)*	0.183 (6)
Ta4	0.2500	0.2500	0.2500	0.00585 (12)
Ta5	0.156905 (15)	0.156905 (15)	0.156905 (15)	0.00663 (6)
Ta6	0.406582 (13)	0.406582 (13)	0.406582 (13)	0.00521 (6)
Ta7	0.656028 (10)	0.656028 (10)	0.527230 (14)	0.00735 (4)
Ta8	0.7500	0.7500	0.7500	0.00539 (11)
Al1A	0.04698 (14)	0.04698 (14)	0.14065 (18)	0.0086 (6)*	0.712 (10)
Al1B	0.0290 (7)	0.0290 (7)	0.1449 (9)	0.0086 (6)*	0.144 (5)
Al1C	0.0754 (5)	0.0754 (5)	0.0942 (7)	0.0086 (6)*	0.144 (5)
Al2	0.29609 (9)	0.29609 (9)	0.39545 (12)	0.0084 (3)*
Al3	0.42297 (14)	0.42297 (14)	0.26287 (19)	0.0102 (3)*	0.8797 (18)
AL3T	0.4322 (1)	0.4322 (1)	0.24154 (15)	0.0102 (3)*	0.1203 (18)
Al4	0.55230 (19)	0.55230 (19)	0.55230 (19)	0.0238 (11)*
Al5	0.6606 (2)	0.5000	0.5000	0.0190 (7)*
Al6	0.8427 (5)	0.8279 (3)	0.8279 (3)	0.022 (2)*	0.33
Al7	0.66720 (12)	0.66720 (12)	0.66720 (12)	0.0085 (6)*
Al8	0.9003 (3)	0.7581 (2)	0.7581 (2)	0.0190 (12)*	0.50
Al9A	0.9261 (3)	0.9261 (3)	0.7651 (2)	0.0084 (5)*	0.79 (3)
Al9B	0.9152 (12)	0.9152 (12)	0.7694 (9)	0.0084 (5)*	0.21 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ta1	0.00525 (11)	0.00525 (11)	0.00525 (11)	0.000	0.000	0.000
Ta2	0.00984 (8)	0.00984 (8)	0.00984 (8)	−0.00051 (8)	−0.00051 (8)	−0.00051 (8)
Ta4	0.00585 (12)	0.00585 (12)	0.00585 (12)	0.000	0.000	0.000
Ta5	0.00663 (6)	0.00663 (6)	0.00663 (6)	0.00206 (8)	0.00206 (8)	0.00206 (8)
Ta6	0.00521 (6)	0.00521 (6)	0.00521 (6)	0.00035 (6)	0.00035 (6)	0.00035 (6)
Ta7	0.00838 (5)	0.00838 (5)	0.00531 (7)	0.00026 (8)	−0.00054 (5)	−0.00054 (5)
Ta8	0.00539 (11)	0.00539 (11)	0.00539 (11)	0.000	0.000	0.000

Bond lengths (Å) top

Ta1—Al1C	2.727 (14)	Al1B—AL3T^xxix	2.130 (18)
Ta1—Al1Cⁱ	2.727 (14)	Al1B—Al3^xxix	2.608 (18)
Ta1—Al1Cⁱⁱ	2.727 (14)	Al1B—Ta2^xlii	2.743 (9)
Ta1—Al1Cⁱⁱⁱ	2.727 (14)	Al1B—Ta2^xliii	2.743 (9)
Ta1—Al1C^iv	2.727 (14)	Al1B—Al9A^xliii	2.758 (14)
Ta1—Al1C^v	2.727 (14)	Al1B—Al9A^xlii	2.758 (14)
Ta1—Al1C^vi	2.727 (14)	Al1B—Al1Aⁱ	2.867 (18)
Ta1—Al1C^vii	2.727 (14)	Al1C—Al1Cⁱⁱ	0.51 (2)
Ta1—Al1C^viii	2.727 (14)	Al1C—Al1Cⁱ	0.51 (2)
Ta1—Al1C^ix	2.727 (14)	Al1C—Al1Aⁱⁱ	1.638 (9)
Ta1—Al1C^x	2.727 (14)	Al1C—Al1Aⁱ	1.638 (9)
Ta1—Al1C^xi	2.727 (14)	Al1C—Al1Bⁱⁱ	2.03 (2)
Ta2—Al6	2.629 (8)	Al1C—Al1Bⁱ	2.03 (2)
Ta2—Al6ⁱⁱ	2.629 (8)	Al1C—AL3T^xxix	2.831 (14)
Ta2—Al6ⁱ	2.629 (8)	Al1C—Al1B^x	2.99 (2)
Ta2—Al9B	2.729 (17)	Al2—Al2^xxix	2.499 (5)
Ta2—Al9Bⁱ	2.729 (17)	Al2—Al3ⁱⁱ	2.569 (4)
Ta2—Al9Bⁱⁱ	2.729 (17)	Al2—Al3ⁱ	2.569 (4)
Ta2—Al1B^xii	2.743 (9)	Al2—Al2ⁱⁱ	2.693 (4)
Ta2—Al1B^xiii	2.743 (9)	Al2—Al2ⁱ	2.693 (4)
Ta2—Al1B^xiv	2.743 (9)	Al2—Ta7^xxxii	2.840 (2)
Ta2—Al1B^xv	2.743 (9)	Al2—Ta3B^xxiii	2.859 (2)
Ta2—Al1B^xvi	2.743 (9)	Al2—Ta3B^xxii	2.859 (2)
Ta2—Al1B^xvii	2.743 (9)	Al2—Ta3A^xxiii	2.8638 (19)
Ta3A—Al8^xviii	2.579 (6)	Al2—Ta3A^xxii	2.8638 (19)
Ta3A—AL3T^xix	2.7435 (14)	Al2—AL3Tⁱⁱ	2.896 (3)
Ta3A—AL3T^xx	2.7435 (14)	Al2—AL3Tⁱ	2.896 (3)
Ta3A—Al9B^xviii	2.747 (6)	Al3—Al1A^xxix	2.480 (5)
Ta3A—Al9B^xxi	2.747 (6)	Al3—Al5^xxx	2.552 (4)
Ta3A—Al9A^xviii	2.801 (2)	Al3—Al2ⁱⁱ	2.568 (4)
Ta3A—Al9A^xxi	2.801 (2)	Al3—Al2ⁱ	2.568 (4)
Ta3A—Al1Aⁱ	2.864 (2)	Al3—Al1B^xxix	2.608 (18)
Ta3A—Al1Aⁱⁱ	2.864 (2)	Al3—Ta3A^xxviii	2.8767 (18)
Ta3A—Al2^xxii	2.8639 (19)	Al3—Ta3A^xxv	2.8767 (18)
Ta3A—Al2^xxiii	2.8639 (19)	Al3—Al9A^xliv	2.943 (6)
Ta3A—Al8^xxiv	2.866 (6)	Al3—Al9A^xlv	2.943 (6)
Ta3B—Al8^xviii	2.365 (7)	Al3—Ta7^xxx	2.9499 (18)
Ta3B—Al8^xxiv	2.648 (7)	Al3—Ta7^xxxi	2.9499 (18)
Ta3B—Al9B^xviii	2.709 (7)	AL3T—Al1A^xxix	2.015 (5)
Ta3B—Al9B^xxi	2.709 (7)	AL3T—Al1B^xxix	2.130 (18)
Ta3B—Al9A^xviii	2.780 (3)	AL3T—Al5^xxx	2.627 (4)
Ta3B—Al9A^xxi	2.780 (3)	AL3T—Al9A^xliv	2.723 (6)
Ta3B—Al2^xxii	2.859 (2)	AL3T—Al9A^xlv	2.723 (6)
Ta3B—Al2^xxiii	2.859 (2)	AL3T—Ta3A^xxv	2.7435 (14)
Ta3B—AL3T^xx	2.859 (3)	AL3T—Ta3A^xxviii	2.7435 (14)
Ta3B—AL3T^xix	2.859 (3)	AL3T—Al1C^xxix	2.831 (14)
Ta3B—Al3^xx	2.972 (3)	AL3T—Ta3B^xxviii	2.859 (3)
Ta3B—Al3^xix	2.972 (3)	AL3T—Ta3B^xxv	2.859 (3)
Ta4—Al2	3.055 (2)	AL3T—Al2ⁱⁱ	2.896 (3)
Ta4—Al2ⁱⁱ	3.055 (2)	AL3T—Al2ⁱ	2.896 (3)
Ta4—Al2ⁱ	3.055 (2)	Al4—Al5ⁱⁱ	2.514 (4)
Ta4—Al2^xxv	3.055 (2)	Al4—Al5ⁱ	2.514 (4)
Ta4—Al2^xxvi	3.055 (2)	Al4—Al5	2.514 (4)
Ta4—Al2^xxvii	3.055 (2)	Al4—Al4^xlvi	2.835 (10)
Ta4—Al2^xxviii	3.055 (2)	Al4—Al4^xlvii	2.835 (10)
Ta4—Al2^xxiii	3.055 (2)	Al4—Al4^xxxii	2.835 (10)
Ta4—Al2^xxii	3.055 (2)	Al4—Ta7ⁱⁱ	2.852 (4)
Ta4—Al2^xx	3.055 (2)	Al4—Ta7ⁱ	2.852 (4)
Ta4—Al2^xix	3.055 (2)	Al4—Ta6^xlvi	3.0069 (15)
Ta4—Al2^xxix	3.055 (2)	Al4—Ta6^xxxii	3.0069 (15)
Ta5—Al1Cⁱⁱ	2.515 (14)	Al4—Ta6^xlvii	3.0069 (15)
Ta5—Al1Cⁱ	2.515 (14)	Al5—Al4^xlvi	2.514 (4)
Ta5—Al1C	2.515 (14)	Al5—Al3^xlviii	2.551 (4)
Ta5—AL3T^xix	2.908 (3)	Al5—Al3^xxxvi	2.551 (4)
Ta5—AL3T^xxix	2.908 (3)	Al5—AL3T^xlviii	2.627 (4)
Ta5—AL3T^xx	2.908 (3)	Al5—AL3T^xxxvi	2.627 (4)
Ta5—Ta3Aⁱ	2.9600 (9)	Al5—Al9A^xxxiv	2.833 (8)
Ta5—Ta3Aⁱⁱ	2.9600 (9)	Al5—Al9A^xlix	2.833 (8)
Ta5—Al3^xx	2.969 (3)	Al5—Ta6^xlvii	2.841 (2)
Ta5—Al3^xix	2.969 (3)	Al5—Ta6^xxxii	2.841 (2)
Ta5—Al3^xxix	2.969 (3)	Al5—Ta7^l	3.0370 (2)
Ta6—Al3ⁱⁱ	2.790 (4)	Al6—Al6ⁱⁱ	0.40 (2)
Ta6—Al3ⁱ	2.790 (4)	Al6—Al6ⁱ	0.40 (2)
Ta6—Al3	2.790 (4)	Al6—Al8	2.190 (13)
Ta6—Al5^xxx	2.841 (2)	Al6—Al9B	2.45 (3)
Ta6—Al5^xxxi	2.841 (2)	Al6—Al9Bⁱⁱ	2.45 (3)
Ta6—Al5^xxxii	2.841 (2)	Al6—Al8ⁱⁱ	2.519 (9)
Ta6—Ta7^xxxii	2.8683 (3)	Al6—Al8ⁱ	2.519 (9)
Ta6—Ta7^xxxi	2.8683 (3)	Al6—Al8^xxxviii	2.580 (13)
Ta6—Ta7^xxx	2.8683 (3)	Al6—Al9Aⁱⁱ	2.746 (10)
Ta6—Al2ⁱ	3.002 (2)	Al6—Al9A	2.746 (10)
Ta6—Al2ⁱⁱ	3.002 (2)	Al6—Al9Bⁱ	2.75 (3)
Ta6—Al2	3.002 (2)	Al7—Al8^xxxv	2.600 (3)
Ta7—Al7	2.700 (3)	Al7—Al8^xxxiii	2.600 (3)
Ta7—Al9A^xxxiii	2.765 (3)	Al7—Al8^xli	2.600 (3)
Ta7—Al9A^xxxiv	2.765 (3)	Al7—Al8^xxxiv	2.600 (3)
Ta7—Al9B^xxxiii	2.793 (12)	Al7—Al8^xxxix	2.600 (3)
Ta7—Al9B^xxxiv	2.793 (12)	Al7—Al8^xl	2.600 (3)
Ta7—Al2^xxxii	2.840 (2)	Al7—Ta7ⁱⁱ	2.700 (3)
Ta7—Al4	2.852 (4)	Al7—Ta7ⁱ	2.700 (3)
Ta7—Ta6^xxxii	2.8683 (3)	Al7—Al9B^xxxiii	2.97 (2)
Ta7—Al8^xxxiii	2.909 (3)	Al7—Al9B^xl	2.97 (2)
Ta7—Al8^xxxv	2.909 (3)	Al8—Al8^xxxviii	0.440 (12)
Ta7—Al3^xxxvi	2.9499 (18)	Al8—Ta3B^li	2.365 (7)
Ta7—Al3^xxxvii	2.9499 (18)	Al8—Al6ⁱⁱ	2.519 (9)
Ta8—Al7^xxxviii	2.749 (4)	Al8—Al6ⁱ	2.519 (9)
Ta8—Al7^xxxix	2.749 (4)	Al8—Ta3A^li	2.578 (6)
Ta8—Al7^xl	2.749 (4)	Al8—Al6^xxxviii	2.579 (13)
Ta8—Al7	2.749 (4)	Al8—Al7^xxxix	2.600 (3)
Ta8—Al6ⁱ	2.759 (8)	Al8—Al7^xl	2.600 (3)
Ta8—Al6ⁱⁱ	2.759 (8)	Al8—Ta3B^lii	2.648 (7)
Ta8—Al6^xli	2.759 (8)	Al8—Ta3A^lii	2.866 (6)
Ta8—Al6^xxxiv	2.759 (8)	Al9A—AL3T^liii	2.723 (6)
Ta8—Al6^xl	2.759 (8)	Al9A—AL3T^liv	2.723 (6)
Ta8—Al6^xxxix	2.759 (8)	Al9A—Al6ⁱ	2.746 (10)
Ta8—Al6^xxxv	2.759 (8)	Al9A—Al1B^xv	2.758 (14)
Ta8—Al6^xxxiii	2.759 (8)	Al9A—Al1B^xvii	2.758 (14)
Al1A—Al1C	1.176 (14)	Al9A—Ta7^lv	2.765 (3)
Al1A—Al1Cⁱⁱ	1.638 (9)	Al9A—Ta7^xli	2.765 (3)
Al1A—Al1Cⁱ	1.638 (9)	Al9A—Ta3B^lvi	2.780 (3)
Al1A—AL3T^xxix	2.015 (5)	Al9A—Ta3B^li	2.780 (3)
Al1A—Al1B^x	2.06 (2)	Al9A—Ta3A^lvi	2.801 (2)
Al1A—Al3^xxix	2.480 (5)	Al9A—Ta3A^li	2.801 (2)
Al1A—Al1Aⁱⁱ	2.539 (6)	Al9B—Al6ⁱ	2.45 (3)
Al1A—Al1Aⁱ	2.539 (6)	Al9B—Ta3B^lvi	2.709 (7)
Al1A—Al1A^x	2.547 (8)	Al9B—Ta3B^li	2.709 (7)
Al1A—Ta3Aⁱ	2.864 (2)	Al9B—Ta3A^li	2.747 (6)
Al1A—Ta3Aⁱⁱ	2.864 (2)	Al9B—Ta3A^lvi	2.747 (6)
Al1A—Al1Bⁱⁱ	2.867 (18)	Al9B—Al6ⁱⁱ	2.75 (3)
Al1B—Al1B^x	1.57 (4)	Al9B—Ta7^lv	2.793 (12)
Al1B—Al1C	1.59 (3)	Al9B—Ta7^xli	2.793 (12)
Al1B—Al1Cⁱⁱ	2.03 (2)	Al9B—Al1B^xvii	2.93 (2)
Al1B—Al1Cⁱ	2.03 (2)	Al9B—Al1B^xv	2.93 (2)
Al1B—Al1A^x	2.06 (2)

Symmetry codes: (i) z, x, y; (ii) y, z, x; (iii) −z, x, −y; (iv) −z, −x, y; (v) x, −y, −z; (vi) −x, y, −z; (vii) −y, −z, x; (viii) y, −z, −x; (ix) z, −x, −y; (x) −x, −y, z; (xi) −y, z, −x; (xii) −y+1, −z+1, x+1; (xiii) y+1, −z+1, −x+1; (xiv) −z+1, −x+1, y+1; (xv) x+1, −y+1, −z+1; (xvi) −z+1, x+1, −y+1; (xvii) −x+1, y+1, −z+1; (xviii) −y+1, −z+1, x−1; (xix) z, −x+1/2, −y+1/2; (xx) −y+1/2, z, −x+1/2; (xxi) −z+1, −x+1, y−1; (xxii) x, −y+1/2, −z+1/2; (xxiii) −x+1/2, y, −z+1/2; (xxiv) y−1/2, z−1/2, x−1; (xxv) −y+1/2, −z+1/2, x; (xxvi) y, −z+1/2, −x+1/2; (xxvii) −z+1/2, x, −y+1/2; (xxviii) −z+1/2, −x+1/2, y; (xxix) −x+1/2, −y+1/2, z; (xxx) −y+1, z, −x+1; (xxxi) z, −x+1, −y+1; (xxxii) −x+1, −y+1, z; (xxxiii) −y+3/2, z, −x+3/2; (xxxiv) z, −x+3/2, −y+3/2; (xxxv) y, −z+3/2, −x+3/2; (xxxvi) −z+1, −x+1, y; (xxxvii) −y+1, −z+1, x; (xxxviii) x, −y+3/2, −z+3/2; (xxxix) −x+3/2, y, −z+3/2; (xl) −x+3/2, −y+3/2, z; (xli) −z+3/2, −x+3/2, y; (xlii) −x+1, y−1, −z+1; (xliii) x−1, −y+1, −z+1; (xliv) x−1/2, −y+3/2, −z+1; (xlv) −x+3/2, y−1/2, −z+1; (xlvi) x, −y+1, −z+1; (xlvii) −x+1, y, −z+1; (xlviii) −z+1, x, −y+1; (xlix) z, x−1/2, y−1/2; (l) y, −z+1, −x+1; (li) z+1, −x+1, −y+1; (lii) z+1, x+1/2, y+1/2; (liii) x+1/2, −y+3/2, −z+1; (liv) −x+3/2, y+1/2, −z+1; (lv) −y+3/2, −z+3/2, x; (lvi) −y+1, z+1, −x+1.

(act45) top

Crystal data top

Al_3339.80Cu_231.95Ta₂₃₃₆	Synchrotron radiation, λ = 0.69260 Å
M_r = 527545.12	Cell parameters from 81399 reflections
Cubic, F43m	θ = 2.8–28.8°
a = 45.376 (1) Å	µ = 70.11 mm⁻¹
V = 93428 (4) Å³	T = 293 K
Z = 1	Irregular, metallic light grey
F(000) = 220672	0.03 × 0.02 × 0.02 mm
D_x = 9.376 Mg m⁻³

Data collection top

MAR345 image plate diffractometer	12010 independent reflections
Radiation source: bending magnet	11816 reflections with I > 2σ(I)
Si(111) double crystal monochromator	R_int = 0.057
φ–scans	θ_max = 28.8°, θ_min = 2.8°
Absorption correction: multi-scan XDS (Kabsch, 1993)	h = −63→60
T_min = 0.273, T_max = 0.419	k = −59→55
157953 measured reflections	l = −63→63

Refinement top

Refinement on F²	Primary atom site location: charge flipping
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.019	w = 1/[σ²(F_o²) + (0.0206P)² + 3145.467P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.046	(Δ/σ)_max = 0.003
S = 1.08	Δρ_max = 4.34 e Å⁻³
12010 reflections	Δρ_min = −2.79 e Å⁻³
520 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 5798 Friedel pairs
0 restraints	Absolute structure parameter: 0.376 (5)

Crystal data top

Al_3339.80Cu_231.95Ta₂₃₃₆	Z = 1
M_r = 527545.12	Synchrotron radiation, λ = 0.69260 Å
Cubic, F43m	µ = 70.11 mm⁻¹
a = 45.376 (1) Å	T = 293 K
V = 93428 (4) Å³	0.03 × 0.02 × 0.02 mm

Data collection top

MAR345 image plate diffractometer	12010 independent reflections
Absorption correction: multi-scan XDS (Kabsch, 1993)	11816 reflections with I > 2σ(I)
T_min = 0.273, T_max = 0.419	R_int = 0.057
157953 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.019	w = 1/[σ²(F_o²) + (0.0206P)² + 3145.467P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.046	Δρ_max = 4.34 e Å⁻³
S = 1.08	Δρ_min = −2.79 e Å⁻³
12010 reflections	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 5798 Friedel pairs
520 parameters	Absolute structure parameter: 0.376 (5)
0 restraints

Special details top

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ta1	0.423734 (7)	0.076266 (7)	−0.076266 (7)	0.00329 (9)
Ta2	0.2500	0.2500	0.2500	0.00266 (18)
Ta3	0.144737 (7)	0.066059 (5)	0.066059 (5)	0.00324 (6)
Ta4	0.287472 (5)	0.212528 (5)	−0.076893 (7)	0.00319 (6)
Ta5	0.461261 (7)	0.038739 (7)	−0.038739 (7)	0.00257 (10)
Ta6	0.382695 (7)	0.039585 (5)	0.039585 (5)	0.00313 (6)
Ta7	0.172325 (5)	0.172325 (5)	−0.041269 (7)	0.00309 (6)
Ta8	0.144615 (7)	0.144615 (7)	0.144615 (7)	0.00308 (10)
Ta9	0.261590 (7)	0.184526 (5)	−0.184526 (5)	0.00337 (6)
Ta10	0.236779 (5)	0.106862 (5)	0.025430 (5)	0.00470 (4)
Ta11	0.382845 (5)	0.117155 (5)	−0.036226 (7)	0.00448 (6)
Ta12	0.355346 (5)	0.144654 (5)	0.065463 (7)	0.00353 (6)
Ta13	0.315732 (5)	0.104699 (5)	−0.050410 (5)	0.00364 (4)
Ta14	0.210677 (7)	0.210677 (7)	−0.210677 (7)	0.00282 (10)
Ta15	0.247342 (5)	0.171895 (5)	−0.117242 (5)	0.00438 (4)
Ta16	0.328063 (5)	0.171937 (5)	−0.036428 (7)	0.00433 (6)
Ta17	0.2500	0.2500	−0.040746 (10)	0.00244 (9)
Ta18	0.251844 (5)	0.172493 (5)	0.038065 (5)	0.00361 (5)
Ta19	0.317999 (7)	0.025222 (5)	0.025222 (5)	0.00311 (6)
Ta20	0.211830 (7)	0.211830 (7)	0.211830 (7)	0.00303 (10)
Ta21	0.039643 (7)	0.039643 (7)	−0.039643 (7)	0.00422 (10)
Ta22	0.316165 (5)	0.183835 (5)	0.026723 (7)	0.00285 (6)
Ta23	0.105066 (8)	0.027088 (5)	−0.027088 (5)	0.00598 (6)
Ta24	0.174599 (7)	0.036333 (5)	−0.036333 (5)	0.00292 (6)
Ta25	0.213490 (5)	0.213490 (5)	−0.003282 (7)	0.00317 (6)
Ta26	0.208248 (7)	0.076960 (5)	−0.076960 (5)	0.00307 (6)
Ta27	0.210837 (7)	0.078026 (6)	0.078026 (6)	0.00519 (6)
Ta28	0.133041 (5)	0.078667 (5)	−0.000004 (5)	0.00510 (5)
Ta29	0.237158 (6)	0.185367 (5)	0.103964 (5)	0.00621 (5)
Ta30	0.279734 (7)	0.142144 (5)	0.142144 (5)	0.00469 (6)
Ta31	0.210060 (10)	0.0000	0.0000	0.00267 (9)
Ta32	0.210632 (7)	0.132640 (5)	0.132640 (5)	0.00566 (6)
Ta33	0.287722 (5)	0.076762 (5)	0.002501 (5)	0.00306 (5)
Ta34	0.145191 (7)	0.145191 (7)	−0.145191 (7)	0.00340 (10)
Ta35	0.246382 (7)	0.036036 (5)	0.036036 (5)	0.00306 (6)
Ta36	0.141591 (7)	0.068996 (5)	−0.068996 (5)	0.00309 (6)
Ta37	0.279573 (7)	0.068589 (5)	0.068589 (5)	0.00427 (6)
Ta38	0.355419 (7)	0.144581 (7)	−0.144581 (7)	0.00325 (10)
Ta39	0.289445 (5)	0.210555 (5)	0.133025 (7)	0.00445 (6)
Ta40	0.184082 (5)	0.184082 (5)	−0.105311 (7)	0.00287 (6)
Ta41	0.261301 (7)	0.105036 (5)	−0.105036 (5)	0.00358 (6)
Ta42	0.422353 (10)	0.0000	0.0000	0.00338 (8)
Ta43	0.185024 (5)	0.106982 (5)	−0.026151 (5)	0.00367 (5)
Ta44	0.394768 (5)	0.105232 (5)	0.026594 (7)	0.00296 (6)
Ta45	0.245845 (7)	0.174265 (5)	0.174265 (5)	0.00363 (6)
Ta46	0.106124 (7)	0.106124 (7)	−0.106124 (7)	0.00257 (10)
Ta47	0.105791 (7)	0.105791 (7)	0.105791 (7)	0.00512 (10)
Ta49	0.317177 (7)	0.105477 (5)	0.105477 (5)	0.00285 (6)
Ta50	0.0000	0.0000	0.0000	0.0050 (2)
Ta51	0.316740 (7)	0.183260 (7)	0.183260 (7)	0.00485 (10)
T52A	0.177165 (19)	0.177165 (19)	0.03023 (2)	0.00918 (13)*	0.33
T52B	0.174984 (16)	0.186951 (17)	0.035196 (17)	0.00918 (13)*	0.33
T53S	0.03408 (3)	0.03408 (3)	0.04001 (5)	0.0078 (4)*	0.17
M1CS	0.07968 (18)	0.06669 (13)	0.06669 (13)	0.0088 (12)*	0.17
M1TS	0.07280 (4)	0.07280 (4)	0.06740 (6)	0.0088 (6)*	0.17
M2A	0.21803 (3)	0.21803 (3)	−0.15018 (5)	0.00643 (16)*	0.880 (6)
M2C	0.21803 (3)	0.21803 (3)	−0.15018 (5)	0.00643 (16)*	0.120 (6)
M3A	0.36414 (3)	0.01896 (2)	−0.01896 (2)	0.00643 (16)*	0.569 (6)
M3C	0.36414 (3)	0.01896 (2)	−0.01896 (2)	0.00643 (16)*	0.431 (6)
M4A	0.23061 (3)	0.23061 (3)	−0.09875 (4)	0.00643 (16)*	0.743 (6)
M4C	0.23061 (3)	0.23061 (3)	−0.09875 (4)	0.00643 (16)*	0.257 (6)
M5A	0.44065 (3)	0.05935 (3)	0.01966 (4)	0.00643 (16)*	0.689 (6)
M5C	0.44065 (3)	0.05935 (3)	0.01966 (4)	0.00643 (16)*	0.311 (6)
M6A	0.37426 (4)	0.08492 (3)	0.08492 (3)	0.00643 (16)*	0.748 (6)
M6C	0.37426 (4)	0.08492 (3)	0.08492 (3)	0.00643 (16)*	0.252 (6)
M7A	0.40225 (3)	0.05856 (3)	−0.01953 (3)	0.00643 (16)*	0.824 (4)
M7C	0.40225 (3)	0.05856 (3)	−0.01953 (3)	0.00643 (16)*	0.176 (4)
M8A	0.23070 (3)	0.19114 (3)	−0.05947 (3)	0.00643 (16)*	0.881 (4)
M8C	0.23070 (3)	0.19114 (3)	−0.05947 (3)	0.00643 (16)*	0.119 (4)
M9A	0.26990 (3)	0.19088 (3)	−0.02016 (3)	0.00643 (16)*	0.763 (5)
M9C	0.26990 (3)	0.19088 (3)	−0.02016 (3)	0.00643 (16)*	0.237 (5)
M10A	0.26966 (3)	0.23034 (3)	0.01894 (4)	0.00643 (16)*	0.793 (6)
M10C	0.26966 (3)	0.23034 (3)	0.01894 (4)	0.00643 (16)*	0.207 (6)
M11A	0.47993 (5)	0.02007 (5)	0.02007 (5)	0.00643 (16)*	0.905 (10)
M11C	0.47993 (5)	0.02007 (5)	0.02007 (5)	0.00643 (16)*	0.095 (10)
M12A	0.25041 (2)	0.10791 (2)	−0.03949 (2)	0.00643 (16)*	0.450 (5)
M12C	0.25041 (2)	0.10791 (2)	−0.03949 (2)	0.00643 (16)*	0.550 (5)
M13A	0.2500	0.2500	0.10223 (5)	0.00643 (16)*	0.477 (8)
M13C	0.2500	0.2500	0.10223 (5)	0.00643 (16)*	0.523 (8)
M14A	0.33508 (3)	0.08455 (4)	0.04536 (4)	0.00643 (16)*	0.902 (4)
M14C	0.33508 (3)	0.08455 (4)	0.04536 (4)	0.00643 (16)*	0.098 (4)
M15A	0.31831 (4)	0.04029 (3)	−0.04029 (3)	0.00643 (16)*	0.733 (6)
M15C	0.31831 (4)	0.04029 (3)	−0.04029 (3)	0.00643 (16)*	0.267 (6)
M16A	0.37536 (5)	0.12464 (5)	0.12464 (5)	0.00643 (16)*	0.937 (9)
M16C	0.37536 (5)	0.12464 (5)	0.12464 (5)	0.00643 (16)*	0.063 (9)
M17A	0.2500	0.2500	−0.18151 (6)	0.00643 (16)*	0.712 (8)
M17C	0.2500	0.2500	−0.18151 (6)	0.00643 (16)*	0.288 (8)
Al1	0.29427 (4)	0.12412 (4)	0.04628 (4)	0.0078 (3)*
Al3	0.20630 (5)	0.12568 (4)	−0.12568 (4)	0.0045 (4)*
Al4	0.36278 (6)	0.07050 (4)	−0.07050 (4)	0.0090 (5)*
Al5	0.12494 (4)	0.12494 (4)	−0.04400 (5)	0.0046 (4)*
Al6	0.22107 (4)	0.22107 (4)	0.05694 (6)	0.0108 (5)*
Al7	0.10154 (6)	0.03560 (4)	0.03560 (4)	0.0084 (5)*
Al8	0.28123 (4)	0.15140 (4)	−0.07035 (4)	0.0079 (3)*
Al9	0.17463 (5)	0.11210 (5)	0.03787 (5)	0.0117 (4)*
Al10	0.14279 (4)	0.14279 (4)	0.07441 (6)	0.0067 (5)*
Al11	0.28201 (4)	0.13867 (4)	−0.00735 (4)	0.0026 (3)*
Al12	0.32070 (6)	0.17930 (6)	−0.17930 (6)	0.0077 (8)*
Al13	0.27093 (4)	0.22907 (4)	0.18923 (5)	0.0033 (4)*
Al14	0.33399 (4)	0.16601 (4)	0.12501 (5)	0.0035 (4)*
Al15	0.27164 (5)	0.01916 (4)	−0.01916 (4)	0.0058 (5)*
Al16	0.22922 (4)	0.06163 (4)	−0.01882 (4)	0.0061 (3)*
Al17	0.21817 (4)	0.13853 (4)	−0.07146 (4)	0.0017 (3)*
Al18	0.19031 (4)	0.06227 (4)	0.02038 (4)	0.0058 (3)*
Al19	0.27186 (6)	0.22814 (6)	−0.22814 (6)	0.0078 (8)*
Al20	0.22865 (4)	0.22865 (4)	0.14828 (5)	0.0057 (4)*
Al21	0.42759 (6)	0.07241 (6)	0.07241 (6)	0.0069 (8)*
Al22	0.14292 (4)	0.14292 (4)	0.00328 (7)	0.0116 (5)*
Al23	0.15027 (6)	0.01963 (4)	0.01963 (4)	0.0069 (4)*
Al24	0.32063 (6)	0.10966 (4)	−0.10966 (4)	0.0064 (5)*
Al25	0.27156 (6)	0.06230 (4)	−0.06230 (4)	0.0071 (5)*
Al26	0.29349 (4)	0.16449 (4)	0.08581 (4)	0.0073 (3)*
Al27	0.34992 (4)	0.07183 (4)	−0.00702 (4)	0.0038 (3)*
Al28	0.18984 (4)	0.18984 (4)	0.14821 (6)	0.0116 (5)*
Al29	0.28118 (4)	0.21882 (4)	−0.13777 (6)	0.0071 (5)*
Al30	0.20606 (5)	0.16417 (4)	−0.16417 (4)	0.0049 (4)*
Al31	0.33596 (4)	0.12564 (4)	0.00468 (4)	0.0047 (3)*
Al32	0.07012 (5)	0.07012 (5)	0.00472 (7)	0.0134 (6)*
Al33	0.28211 (4)	0.21789 (4)	0.07130 (5)	0.0042 (4)*
Al34	0.16493 (4)	0.12459 (4)	−0.08438 (4)	0.0043 (3)*
Al35	0.08571 (4)	0.08571 (4)	−0.04448 (6)	0.0077 (4)*
Al36	0.35577 (8)	0.14423 (8)	−0.08129 (8)	0.0373 (12)
Al37	0.29194 (8)	0.14439 (5)	−0.14439 (5)	0.0372 (11)
Al38	0.32019 (8)	0.17981 (8)	−0.10934 (11)	0.0445 (13)
Al39	0.39075 (11)	0.10925 (11)	−0.10925 (11)	0.050 (2)
Al40	0.11132 (7)	0.11132 (7)	0.04662 (7)	0.0276 (8)
Al41	0.17333 (7)	0.17333 (7)	0.09809 (8)	0.0303 (8)
Al42	0.22053 (5)	0.15352 (4)	−0.00995 (5)	0.0144 (4)
A43S	0.00515 (8)	0.05925 (13)	0.00515 (8)	0.0170 (12)*	0.50
A44S	0.10084 (7)	0.10970 (7)	0.16490 (8)	0.0112 (8)*	0.50
A45A	0.25456 (5)	0.12490 (5)	0.08586 (5)	0.0069 (6)*	0.745 (7)
A45B	0.2573 (3)	0.1102 (3)	0.1014 (3)	0.0069 (6)*	0.128 (4)
A46A	0.13713 (17)	0.21995 (19)	0.07379 (17)	0.0115 (6)*	0.280 (6)
A46B	0.14327 (6)	0.20737 (7)	0.06888 (6)	0.0115 (6)*	0.720 (6)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ta1	0.00329 (9)	0.00329 (9)	0.00329 (9)	0.00013 (10)	−0.00013 (10)	0.00013 (10)
Ta2	0.00266 (18)	0.00266 (18)	0.00266 (18)	0.000	0.000	0.000
Ta3	0.00383 (13)	0.00295 (8)	0.00295 (8)	0.00024 (7)	0.00024 (7)	0.00047 (10)
Ta4	0.00310 (8)	0.00310 (8)	0.00336 (13)	−0.00016 (10)	0.00005 (7)	−0.00005 (7)
Ta5	0.00257 (10)	0.00257 (10)	0.00257 (10)	−0.00024 (10)	0.00024 (10)	−0.00024 (10)
Ta6	0.00306 (13)	0.00317 (8)	0.00317 (8)	−0.00012 (7)	−0.00012 (7)	−0.00018 (10)
Ta7	0.00297 (8)	0.00297 (8)	0.00334 (12)	0.00049 (10)	−0.00040 (7)	−0.00040 (7)
Ta8	0.00308 (10)	0.00308 (10)	0.00308 (10)	−0.00023 (10)	−0.00023 (10)	−0.00023 (10)
Ta9	0.00320 (13)	0.00345 (8)	0.00345 (8)	0.00061 (7)	−0.00061 (7)	−0.00039 (10)
Ta10	0.00425 (9)	0.00396 (9)	0.00589 (10)	−0.00114 (7)	0.00223 (7)	−0.00079 (7)
Ta11	0.00408 (8)	0.00408 (8)	0.00526 (13)	−0.00119 (10)	0.00156 (7)	−0.00156 (7)
Ta12	0.00362 (9)	0.00362 (9)	0.00336 (13)	0.00025 (10)	−0.00008 (7)	0.00008 (7)
Ta13	0.00395 (9)	0.00367 (9)	0.00329 (9)	0.00040 (7)	0.00050 (7)	0.00058 (7)
Ta14	0.00282 (10)	0.00282 (10)	0.00282 (10)	0.00054 (10)	−0.00054 (10)	−0.00054 (10)
Ta15	0.00520 (10)	0.00408 (9)	0.00385 (9)	−0.00138 (7)	−0.00129 (7)	0.00088 (7)
Ta16	0.00377 (8)	0.00377 (8)	0.00544 (13)	−0.00081 (10)	−0.00145 (7)	0.00145 (7)
Ta17	0.00235 (12)	0.00235 (12)	0.00262 (18)	−0.00036 (14)	0.000	0.000
Ta18	0.00348 (9)	0.00346 (10)	0.00387 (9)	0.00015 (7)	−0.00032 (8)	−0.00116 (8)
Ta19	0.00324 (12)	0.00305 (8)	0.00305 (8)	0.00019 (7)	0.00019 (7)	0.00012 (10)
Ta20	0.00303 (10)	0.00303 (10)	0.00303 (10)	0.00028 (10)	0.00028 (10)	0.00028 (10)
Ta21	0.00422 (10)	0.00422 (10)	0.00422 (10)	−0.00077 (10)	0.00077 (10)	0.00077 (10)
Ta22	0.00282 (8)	0.00282 (8)	0.00292 (13)	0.00031 (10)	0.00001 (7)	−0.00001 (7)
Ta23	0.00788 (14)	0.00503 (9)	0.00503 (9)	0.00298 (8)	−0.00298 (8)	−0.00153 (11)
Ta24	0.00276 (13)	0.00300 (8)	0.00300 (8)	0.00014 (7)	−0.00014 (7)	0.00030 (10)
Ta25	0.00312 (8)	0.00312 (8)	0.00328 (13)	−0.00021 (10)	−0.00024 (7)	−0.00024 (7)
Ta26	0.00363 (13)	0.00279 (8)	0.00279 (8)	−0.00001 (7)	0.00001 (7)	−0.00036 (10)
Ta27	0.00469 (13)	0.00544 (9)	0.00544 (9)	−0.00219 (8)	−0.00219 (8)	0.00268 (11)
Ta28	0.00427 (10)	0.00439 (10)	0.00663 (10)	−0.00087 (8)	−0.00179 (7)	0.00208 (8)
Ta29	0.00735 (10)	0.00635 (10)	0.00493 (10)	−0.00354 (8)	0.00253 (7)	−0.00159 (8)
Ta30	0.00314 (13)	0.00546 (8)	0.00546 (8)	0.00116 (7)	0.00116 (7)	0.00261 (11)
Ta31	0.00260 (18)	0.00271 (12)	0.00271 (12)	0.000	0.000	0.00031 (14)
Ta32	0.00471 (13)	0.00613 (9)	0.00613 (9)	0.00145 (8)	0.00145 (8)	0.00260 (11)
Ta33	0.00286 (9)	0.00292 (10)	0.00339 (9)	0.00072 (7)	0.00006 (7)	0.00018 (8)
Ta34	0.00340 (10)	0.00340 (10)	0.00340 (10)	−0.00018 (10)	0.00018 (10)	0.00018 (10)
Ta35	0.00334 (13)	0.00292 (8)	0.00292 (8)	0.00018 (7)	0.00018 (7)	0.00011 (10)
Ta36	0.00314 (12)	0.00306 (8)	0.00306 (8)	0.00016 (7)	−0.00016 (7)	0.00084 (10)
Ta37	0.00333 (13)	0.00475 (8)	0.00475 (8)	−0.00102 (7)	−0.00102 (7)	0.00172 (10)
Ta38	0.00325 (10)	0.00325 (10)	0.00325 (10)	−0.00019 (10)	0.00019 (10)	−0.00019 (10)
Ta39	0.00504 (9)	0.00504 (9)	0.00325 (13)	0.00128 (11)	−0.00037 (7)	0.00037 (7)
Ta40	0.00291 (8)	0.00291 (8)	0.00281 (13)	−0.00016 (10)	−0.00009 (7)	−0.00009 (7)
Ta41	0.00315 (13)	0.00379 (8)	0.00379 (8)	−0.00041 (7)	0.00041 (7)	−0.00034 (10)
Ta42	0.00274 (18)	0.00371 (11)	0.00371 (11)	0.000	0.000	0.00032 (14)
Ta43	0.00354 (9)	0.00393 (9)	0.00354 (10)	0.00040 (8)	0.00057 (7)	0.00109 (7)
Ta44	0.00288 (8)	0.00288 (8)	0.00313 (13)	0.00023 (11)	0.00002 (7)	−0.00002 (7)
Ta45	0.00444 (13)	0.00322 (8)	0.00322 (8)	−0.00023 (7)	−0.00023 (7)	−0.00012 (10)
Ta46	0.00257 (10)	0.00257 (10)	0.00257 (10)	0.00013 (10)	−0.00013 (10)	−0.00013 (10)
Ta47	0.00512 (10)	0.00512 (10)	0.00512 (10)	0.00111 (10)	0.00111 (10)	0.00111 (10)
Ta49	0.00300 (13)	0.00278 (9)	0.00278 (9)	−0.00001 (7)	−0.00001 (7)	−0.00005 (11)
Ta50	0.0050 (2)	0.0050 (2)	0.0050 (2)	0.000	0.000	0.000
Ta51	0.00485 (10)	0.00485 (10)	0.00485 (10)	−0.00066 (10)	−0.00066 (10)	0.00066 (10)
Al36	0.0506 (19)	0.0506 (19)	0.0108 (15)	−0.049 (2)	−0.0006 (12)	0.0006 (12)
Al37	0.0100 (15)	0.0508 (19)	0.0508 (19)	0.0004 (8)	−0.0004 (8)	0.042 (2)
Al38	0.0451 (17)	0.0451 (17)	0.043 (3)	0.010 (2)	0.0156 (14)	−0.0156 (14)
Al39	0.050 (2)	0.050 (2)	0.050 (2)	0.012 (2)	−0.012 (2)	0.012 (2)
Al40	0.0359 (13)	0.0359 (13)	0.0111 (14)	0.0324 (16)	0.0121 (11)	0.0121 (11)
Al41	0.0370 (13)	0.0370 (13)	0.0169 (16)	0.0037 (16)	0.0076 (11)	0.0076 (11)
Al42	0.0180 (10)	0.0043 (8)	0.0208 (10)	0.0020 (7)	−0.0143 (8)	−0.0020 (7)

Bond lengths (Å) top

Ta1—Al39	2.593 (8)	Ta46—Ta36^xxi	2.8754 (4)
Ta1—Al4ⁱ	2.790 (3)	Ta46—Al34	2.9657 (17)
Ta1—Al4ⁱⁱ	2.790 (3)	Ta46—Al34^xviii	2.9659 (17)
Ta1—Al4	2.790 (3)	Ta46—Al34^xxv	2.9659 (17)
Ta1—M7A	2.8677 (14)	Ta46—Al34^xix	2.9659 (17)
Ta1—M7Cⁱⁱⁱ	2.8677 (14)	Ta46—Al34^iv	2.9659 (17)
Ta1—M7Cⁱ	2.8677 (14)	Ta46—Al34^xxi	2.9659 (17)
Ta1—M7Aⁱⁱⁱ	2.8677 (14)	Ta46—Al5	3.067 (2)
Ta1—M7Aⁱ	2.8677 (14)	Ta46—Al5^xix	3.067 (2)
Ta1—M7C^iv	2.8677 (14)	Ta46—Al5^xxi	3.067 (2)
Ta1—M7Aⁱⁱ	2.8677 (14)	Ta47—A44S	2.697 (4)
Ta2—Ta20	2.9999 (5)	Ta47—A44S^xiii	2.697 (4)
Ta2—Ta20^v	2.9999 (5)	Ta47—A44S^xviii	2.697 (4)
Ta2—Ta20^vi	2.9999 (6)	Ta47—A44S^x	2.697 (4)
Ta2—Ta20^vii	2.9999 (6)	Ta47—A44S^xv	2.697 (4)
Ta2—Al13	3.067 (2)	Ta47—A44S^xiv	2.697 (4)
Ta2—Al13^viii	3.068 (2)	Ta47—Al40^xiv	2.708 (3)
Ta2—Al13^ix	3.068 (2)	Ta47—Al40^x	2.708 (3)
Ta2—Al13^v	3.068 (2)	Ta47—Al40	2.708 (3)
Ta2—Al13^vii	3.068 (2)	Ta47—M1TS	2.7414 (19)
Ta2—Al13^x	3.068 (2)	Ta47—M1TS^xiv	2.7415 (19)
Ta2—Al13^xi	3.068 (2)	Ta47—M1TS^x	2.7415 (19)
Ta2—Al13^xii	3.068 (2)	Ta49—A45B^xv	2.732 (13)
Ta3—A44S^xiii	2.692 (3)	Ta49—A45B	2.732 (13)
Ta3—A44S^x	2.692 (3)	Ta49—M6A	2.9069 (18)
Ta3—Al40^xiv	2.7009 (11)	Ta49—M16A	2.9125 (8)
Ta3—Al40	2.7010 (11)	Ta49—Al14^xii	2.9852 (13)
Ta3—Al7	2.768 (3)	Ta49—Al14	2.9853 (13)
Ta3—Al9	2.800 (2)	Ta49—M14A	3.0005 (16)
Ta3—Al9^xv	2.800 (2)	Ta50—A43S^xiv	2.709 (6)
Ta3—Al18	2.9330 (19)	Ta50—A43S^x	2.709 (6)
Ta3—Al18^xv	2.9331 (18)	Ta50—A43S^xxvi	2.709 (6)
Ta3—M1CS	2.953 (8)	Ta50—A43S^xxvii	2.709 (6)
Ta3—Al23	2.990 (3)	Ta50—A43S^xxi	2.709 (6)
Ta3—Ta27	3.0961 (4)	Ta50—A43S^xxiii	2.709 (6)
Ta4—Al38	2.564 (5)	Ta50—A43S^xvii	2.709 (6)
Ta4—Al29	2.792 (3)	Ta50—A43S^xxviii	2.709 (6)
Ta4—Al8	2.804 (2)	Ta50—A43S^xix	2.709 (6)
Ta4—Al8ⁱⁱⁱ	2.804 (2)	Ta50—A43S^xxix	2.709 (6)
Ta4—M8A	2.8642 (15)	Ta50—A43S^xxiv	2.709 (6)
Ta4—M8Cⁱⁱⁱ	2.8643 (15)	Ta50—A43S	2.709 (6)
Ta4—M8Aⁱⁱⁱ	2.8643 (15)	Ta51—Al14	2.866 (2)
Ta4—M9A	2.8685 (13)	Ta51—Al14^xii	2.866 (2)
Ta4—M9Cⁱⁱⁱ	2.8686 (13)	Ta51—Al14^xx	2.866 (2)
Ta4—M9Aⁱⁱⁱ	2.8686 (13)	Ta51—Ta39^xx	2.8747 (3)
Ta5—M11C^xvi	2.9250 (9)	Ta51—Ta39^xii	2.8747 (3)
Ta5—M11A^xvi	2.9250 (9)	Ta51—Al13^xx	2.952 (2)
Ta5—M11C^xvii	2.9250 (9)	Ta51—Al13^xii	2.952 (2)
Ta5—M11A^xvii	2.9250 (9)	Ta51—Al13	2.952 (2)
Ta5—M11A	2.9251 (9)	Ta51—Ta30^xx	3.1276 (4)
Ta5—M7A	2.9560 (14)	Ta51—Ta30^xii	3.1276 (4)
Ta5—M7C^iv	2.9560 (14)	T52A—T52B^xviii	0.5076 (9)
Ta5—M7Cⁱⁱ	2.9560 (14)	T52A—T52B	0.5076 (9)
Ta5—M7A^iv	2.9560 (14)	T52A—Al22	2.515 (3)
Ta6—M5C^xii	2.9220 (9)	T52A—A46B^xviii	2.705 (3)
Ta6—M5A^xii	2.9220 (9)	T52A—A46B	2.705 (3)
Ta6—M5A	2.9220 (9)	T52A—Al42	2.889 (2)
Ta6—Al21	2.9303 (9)	T52A—Al42^xviii	2.889 (2)
Ta6—M6A	2.9341 (19)	T52A—Al9^xviii	2.975 (2)
Ta6—M3A	2.9397 (8)	T52A—Al9	2.975 (2)
Ta6—M3C^xvii	2.9398 (8)	T52A—Al10	2.981 (3)
Ta6—M3A^xvii	2.9398 (8)	T52A—Al6	3.067 (3)
Ta6—M7C^xv	2.9537 (13)	T52B—T52B^xviii	0.7678 (15)
Ta7—Al42	2.7445 (19)	T52B—A46B	2.295 (3)
Ta7—Al42^xviii	2.7446 (19)	T52B—Al42^xviii	2.733 (2)
Ta7—Al22	2.765 (3)	T52B—Al6	2.783 (3)
Ta7—M8C^xviii	2.9028 (15)	T52B—Al22	2.864 (3)
Ta7—M8A^xviii	2.9028 (15)	T52B—A46A	2.874 (9)
Ta7—M8A	2.9028 (15)	T52B—A46B^xviii	2.902 (3)
Ta7—Al17^xviii	2.9250 (17)	T52B—Al9^xviii	2.910 (2)
Ta7—Al17	2.9250 (17)	T52B—Al41	2.921 (4)
Ta7—Al34^xviii	2.9379 (19)	T52B—Ta18^xviii	2.9497 (8)
Ta7—Al34	2.9380 (19)	T53S—T53S^xiv	0.381 (4)
Ta7—Ta40	3.0023 (4)	T53S—T53S^x	0.381 (4)
Ta8—A44S	2.702 (3)	T53S—A43S^x	2.052 (6)
Ta8—A44S^xiii	2.703 (3)	T53S—A43S	2.352 (5)
Ta8—A44S^xv	2.703 (3)	T53S—A43S^xiv	2.352 (5)
Ta8—A44S^xviii	2.703 (3)	T53S—Al32^xiv	2.513 (3)
Ta8—A44S^xiv	2.703 (3)	T53S—Al32^x	2.513 (3)
Ta8—A44S^x	2.703 (3)	T53S—A43S^xxix	2.664 (6)
Ta8—Al41^xiv	2.802 (4)	T53S—M1TS^xiv	2.755 (2)
Ta8—Al41^x	2.802 (4)	T53S—M1TS^x	2.755 (2)
Ta8—Al41	2.802 (4)	T53S—M1CS^xiv	2.760 (8)
Ta8—Al28	2.907 (3)	T53S—M1TS	2.779 (2)
Ta8—Al28^x	2.907 (3)	M1CS—M1TS^xiv	0.419 (8)
Ta8—Al28^xiv	2.907 (3)	M1CS—M1TS^x	0.681 (9)
Ta9—Al12	2.703 (3)	M1CS—M1CS^xiv	0.833 (15)
Ta9—Al29ⁱⁱ	2.777 (2)	M1CS—M1CS^x	0.833 (15)
Ta9—Al29	2.777 (2)	M1CS—Al7	2.228 (9)
Ta9—Al19	2.837 (3)	M1CS—Al40^xiv	2.644 (7)
Ta9—Al30	2.838 (2)	M1CS—Al40	2.644 (7)
Ta9—Ta14	2.8554 (3)	M1CS—T53S^x	2.760 (8)
Ta9—Al37	2.920 (3)	M1CS—T53S^xiv	2.817 (8)
Ta9—M2C^xix	2.9405 (12)	M1CS—Al32^xiv	2.849 (6)
Ta9—M2A^xix	2.9405 (12)	M1TS—M1TS^xiv	0.346 (5)
Ta9—M2A	2.9406 (12)	M1TS—M1TS^x	0.346 (5)
Ta9—M17C^xix	3.0202 (3)	M1TS—M1CS^x	0.419 (8)
Ta10—A46A^xviii	2.699 (7)	M1TS—M1CS^xiv	0.681 (9)
Ta10—Al42	2.758 (2)	M1TS—Al7	2.575 (3)
Ta10—Ta33	2.8795 (3)	M1TS—Al7^x	2.575 (3)
Ta10—Al1	2.8833 (18)	M1TS—Al40	2.646 (5)
Ta10—Al9	2.886 (2)	M1TS—T53S^xiv	2.755 (2)
Ta10—Al16	2.8917 (18)	M1TS—T53S^x	2.755 (2)
Ta10—A46B^xviii	2.898 (3)	M1TS—Al7^xiv	2.846 (4)
Ta10—Al11	2.9168 (16)	M2A—M4A	2.470 (3)
Ta10—Al18	2.9311 (18)	M2A—M17A	2.496 (3)
Ta10—Ta27	2.9654 (3)	M2A—Al30	2.583 (2)
Ta10—A45A	2.973 (2)	M2A—Al30^xxi	2.583 (2)
Ta10—M12A	3.0105 (10)	M2A—Ta15^xviii	2.8958 (12)
Ta11—Al36	2.683 (4)	M2A—Al29^vii	2.920 (2)
Ta11—Al4ⁱ	2.7801 (10)	M2A—Al29	2.920 (2)
Ta11—Al4	2.7801 (10)	M2A—Ta9^xxi	2.9405 (12)
Ta11—Al31ⁱⁱⁱ	2.8494 (17)	M3A—M3C^xvii	2.433 (3)
Ta11—Al31	2.8494 (17)	M3A—M3A^xvii	2.433 (3)
Ta11—Al27	2.8665 (17)	M3A—M15A	2.490 (2)
Ta11—Al27ⁱⁱⁱ	2.8667 (17)	M3A—M7C^iv	2.4940 (19)
Ta11—M7A	2.9016 (14)	M3A—M7A^iv	2.4940 (19)
Ta11—M7Cⁱⁱⁱ	2.9016 (14)	M3A—M7A	2.4941 (19)
Ta11—M7Aⁱⁱⁱ	2.9016 (14)	M3A—Al27^iv	2.543 (2)
Ta11—Ta44	2.9514 (4)	M3A—Al27	2.543 (2)
Ta12—M16A	2.9765 (8)	M3A—Ta19^xvii	2.9125 (13)
Ta12—M6A	2.9771 (10)	M4A—M4C^vii	2.489 (4)
Ta12—M6C^xx	2.9772 (10)	M4A—M4A^vii	2.489 (4)
Ta12—M6A^xx	2.9772 (10)	M4A—M8A	2.527 (2)
Ta12—M14A	3.0193 (16)	M4A—M8C^xviii	2.527 (2)
Ta12—M14Cⁱⁱⁱ	3.0193 (16)	M4A—M8A^xviii	2.527 (2)
Ta12—M14Aⁱⁱⁱ	3.0193 (16)	M4A—Ta4^vii	2.8837 (10)
Ta12—Al31ⁱⁱⁱ	3.0205 (18)	M4A—Ta15^xviii	2.8945 (10)
Ta12—Al31	3.0207 (18)	M5A—M7A	2.490 (2)
Ta13—Al24	2.707 (2)	M5A—M7Cⁱⁱⁱ	2.490 (2)
Ta13—Al8	2.7856 (19)	M5A—M7Aⁱⁱⁱ	2.490 (2)
Ta13—Al4	2.792 (2)	M5A—M11A	2.521 (4)
Ta13—Al31	2.8276 (18)	M5A—Al21	2.536 (4)
Ta13—Al25	2.830 (2)	M5A—M5C^xx	2.547 (3)
Ta13—Al36	2.9123 (18)	M5A—M5A^xx	2.547 (3)
Ta13—Al27	2.9167 (18)	M5A—M5C^xii	2.547 (3)
Ta13—Al11	2.9216 (16)	M5A—M5A^xii	2.547 (3)
Ta13—M15A	2.9608 (15)	M5A—Ta6^xx	2.9219 (9)
Ta13—Ta33	2.9978 (3)	M6A—M14C^xv	2.527 (2)
Ta13—M12A	3.0085 (10)	M6A—M14A^xv	2.527 (2)
Ta14—M2C^xix	2.785 (2)	M6A—M14A	2.527 (2)
Ta14—M2C^xxi	2.785 (2)	M6A—M16A	2.549 (4)
Ta14—M2A^xix	2.785 (2)	M6A—Al21	2.549 (4)
Ta14—M2A^xxi	2.785 (2)	M6A—M6C^xii	2.620 (3)
Ta14—M2A	2.785 (2)	M6A—M6C^xx	2.620 (3)
Ta14—M17C^xix	2.8494 (12)	M6A—M6A^xii	2.620 (3)
Ta14—M17C^xxii	2.8494 (12)	M6A—M6A^xx	2.620 (3)
Ta14—M17A^xix	2.8494 (12)	M7A—M7C^iv	2.504 (3)
Ta14—M17A^xxii	2.8494 (12)	M7A—M7A^iv	2.504 (3)
Ta14—M17A	2.8494 (12)	M7A—Al27	2.515 (2)
Ta15—Al37	2.678 (3)	M7A—M7Cⁱⁱⁱ	2.515 (3)
Ta15—Al8	2.7853 (18)	M7A—M7Aⁱⁱⁱ	2.515 (3)
Ta15—Al29	2.7855 (10)	M8A—Al17	2.514 (2)
Ta15—Al3	2.8306 (19)	M8A—M9A	2.519 (2)
Ta15—Al30	2.8578 (19)	M8A—M8C^xviii	2.538 (3)
Ta15—M8A	2.8646 (15)	M8A—M8A^xviii	2.538 (3)
Ta15—Al17	2.8912 (16)	M8A—Al42	2.859 (3)
Ta15—M4A	2.8946 (10)	M9A—Al11	2.500 (2)
Ta15—M2A	2.8958 (12)	M9A—M9Cⁱⁱⁱ	2.517 (3)
Ta16—Al36	2.703 (5)	M9A—M9Aⁱⁱⁱ	2.517 (3)
Ta16—Al8ⁱⁱⁱ	2.7842 (18)	M9A—M10A	2.521 (2)
Ta16—Al8	2.7844 (18)	M9A—Al42	2.847 (3)
Ta16—Al31	2.8321 (17)	M10A—Al33	2.507 (3)
Ta16—Al31ⁱⁱⁱ	2.8323 (17)	M10A—M9Cⁱⁱⁱ	2.521 (2)
Ta16—M9A	2.8721 (13)	M10A—M9Aⁱⁱⁱ	2.521 (2)
Ta16—M9Cⁱⁱⁱ	2.8722 (13)	M10A—M10C^vii	2.523 (4)
Ta16—M9Aⁱⁱⁱ	2.8722 (13)	M10A—M10A^vii	2.523 (4)
Ta16—Al11ⁱⁱⁱ	2.8959 (16)	M10A—Al6^vii	2.830 (3)
Ta16—Al11	2.8959 (16)	M10A—Al6	2.830 (3)
Ta16—Ta22	2.9655 (5)	M10A—Ta25^vii	2.8454 (11)
Ta17—Ta25^vii	2.8945 (4)	M10A—Ta18ⁱⁱⁱ	2.8803 (10)
Ta17—Ta25	2.8947 (4)	M11A—M5C^xx	2.521 (4)
Ta17—Ta4^vii	2.9109 (4)	M11A—M5A^xx	2.521 (4)
Ta17—M4C^vii	2.9113 (18)	M11A—M5C^xii	2.521 (4)
Ta17—M4A^vii	2.9113 (18)	M11A—M5A^xii	2.521 (4)
Ta17—M4A	2.9113 (18)	M11A—M11C^xvii	2.575 (6)
Ta17—M8A	2.9363 (15)	M11A—M11A^xvii	2.575 (6)
Ta17—M8C^xviii	2.9364 (15)	M11A—M11C^xvi	2.575 (6)
Ta17—M8A^xviii	2.9364 (15)	M11A—M11C^xxx	2.575 (6)
Ta18—A46A^xviii	2.701 (8)	M11A—M11A^xvi	2.575 (6)
Ta18—Al42	2.7399 (18)	M11A—M11A^xxx	2.575 (6)
Ta18—Al6	2.7464 (11)	M12A—Al11	2.476 (2)
Ta18—A46B^xviii	2.790 (3)	M12A—Al17	2.485 (2)
Ta18—M10A	2.8804 (10)	M12A—Al16	2.493 (2)
Ta18—M9A	2.8891 (13)	M12A—Al25	2.5051 (16)
Ta18—Al26	2.8978 (19)	M12A—Al8	2.795 (2)
Ta18—Al33	2.8989 (13)	M12A—Al42	2.814 (2)
Ta18—Al11	2.9113 (16)	M13A—Al33^vii	2.493 (3)
Ta18—Al1	2.9432 (19)	M13A—Al33	2.493 (3)
Ta19—Ta33^xv	2.9016 (3)	M13A—Al20	2.499 (3)
Ta19—Ta33	2.9017 (3)	M13A—Al20^vii	2.499 (3)
Ta19—M3C^xvii	2.9125 (13)	M13A—Al6^vii	2.769 (3)
Ta19—M3A^xvii	2.9125 (13)	M13A—Al6	2.769 (3)
Ta19—M3A	2.9125 (13)	M13A—Ta39^vii	2.8913 (10)
Ta19—Al15	2.925 (2)	M13A—Ta29^xviii	2.9913 (2)
Ta19—Al15^xvii	2.925 (2)	M13A—Ta29ⁱⁱⁱ	2.9913 (2)
Ta19—M14C^xv	2.9466 (16)	M13A—Ta29^vii	2.9913 (2)
Ta19—M14A^xv	2.9466 (16)	M14A—M14C^xv	2.515 (3)
Ta19—M14A	2.9466 (16)	M14A—M14A^xv	2.515 (3)
Ta20—Ta45	2.8624 (4)	M14A—Al27	2.537 (2)
Ta20—Ta45^xiv	2.8624 (4)	M14A—Al1	2.580 (3)
Ta20—Ta45^x	2.8624 (4)	M14A—Al31	2.624 (2)
Ta20—Al13	2.9759 (13)	M15A—Al15	2.514 (3)
Ta20—Al13^xii	2.9760 (13)	M15A—Al27^iv	2.527 (2)
Ta20—Al13^xiv	2.9760 (13)	M15A—Al27	2.527 (2)
Ta20—Al13^xi	2.9760 (13)	M15A—Al25	2.548 (3)
Ta20—Al13^vii	2.9760 (13)	M15A—Al4	2.799 (3)
Ta20—Al13^x	2.9760 (13)	M15A—Ta33^iv	2.9043 (9)
Ta20—Al20	3.079 (2)	M15A—Ta13^iv	2.9608 (15)
Ta20—Al20^xiv	3.079 (2)	M16A—M6C^xii	2.550 (4)
Ta21—A43S^xxi	2.715 (2)	M16A—M6C^xx	2.550 (4)
Ta21—A43S^xxiii	2.715 (2)	M16A—M6A^xii	2.550 (4)
Ta21—A43S^xiv	2.715 (2)	M16A—M6A^xx	2.550 (4)
Ta21—A43S^xix	2.715 (2)	M16A—Al14	2.655 (4)
Ta21—A43S^xxiv	2.715 (2)	M16A—Al14^xx	2.655 (4)
Ta21—A43S	2.715 (2)	M16A—Al14^xii	2.655 (4)
Ta21—Al32	2.807 (3)	M16A—Ta49^xii	2.9125 (8)
Ta21—Al32^xxi	2.807 (3)	M16A—Ta49^xx	2.9125 (8)
Ta21—Al32^xix	2.807 (3)	M17A—M2C^vii	2.496 (3)
Ta21—Al35^xxi	2.964 (3)	M17A—M2A^vii	2.496 (3)
Ta21—Al35^xix	2.964 (3)	M17A—Al19	2.539 (2)
Ta21—Al35	2.964 (3)	M17A—Al19^vii	2.539 (2)
Ta22—Al31	2.9631 (17)	M17A—Al29^vii	2.818 (3)
Ta22—Al31ⁱⁱⁱ	2.9632 (17)	M17A—Al29	2.818 (3)
Ta22—Al33	2.978 (2)	M17A—Ta14^vii	2.8494 (12)
Ta22—Al11	2.9989 (17)	M17A—Ta9^xxi	3.0203 (3)
Ta22—Al11ⁱⁱⁱ	2.9989 (17)	Al1—A45A	2.544 (3)
Ta22—Al26ⁱⁱⁱ	3.0029 (18)	Al1—Al26	2.564 (3)
Ta22—Al26	3.0030 (18)	Al1—Al11	2.582 (2)
Ta22—M10A	3.005 (2)	Al1—Al31	2.673 (3)
Ta22—M9A	3.0058 (14)	Al3—Al30	2.470 (4)
Ta23—A43S^xix	2.730 (5)	Al3—Al17^iv	2.585 (2)
Ta23—A43S^xiv	2.730 (5)	Al3—Al17	2.585 (2)
Ta23—Al7^xvii	2.875 (2)	Al3—Al34^iv	2.653 (3)
Ta23—Al7	2.875 (2)	Al3—Al34	2.653 (3)
Ta23—Al32	2.9001 (15)	Al3—Ta15^iv	2.8308 (19)
Ta23—Al32^xix	2.9001 (15)	Al3—Ta40^xix	2.9822 (13)
Ta23—Al35	2.9103 (13)	Al4—Ta11ⁱⁱ	2.7802 (10)
Ta23—Al35^xix	2.9103 (13)	Al4—Al39	2.792 (5)
Ta23—Ta28	2.9325 (3)	Al4—Ta13^iv	2.792 (2)
Ta23—Ta28^iv	2.9325 (3)	Al4—Al27	2.940 (3)
Ta23—Al23	2.969 (2)	Al4—Al27^iv	2.940 (3)
Ta23—Al23^xvii	2.969 (2)	Al4—M7C^iv	2.975 (3)
Ta24—Ta36	2.5762 (5)	Al4—M7A^iv	2.975 (3)
Ta24—Ta31	2.8329 (4)	Al5—Al22	2.436 (4)
Ta24—Al16^iv	2.8448 (17)	Al5—Al35	2.518 (4)
Ta24—Al16	2.8448 (17)	Al5—Al34	2.579 (3)
Ta24—Al23^xvii	2.8708 (15)	Al5—Al34^xviii	2.579 (3)
Ta24—Al23	2.8709 (15)	Al5—Ta36^xxi	2.8814 (14)
Ta24—Al18^iv	2.9182 (17)	Al5—Ta28^xviii	2.921 (2)
Ta24—Al18	2.9183 (17)	Al5—Ta43^xviii	2.9583 (13)
Ta24—Ta26	3.0213 (4)	Al6—Ta18^xviii	2.7465 (11)
Ta24—Ta28	3.1565 (3)	Al6—Ta29^xviii	2.777 (2)
Ta24—Ta28^iv	3.1566 (3)	Al6—T52B^xviii	2.783 (3)
Ta25—T52B^xviii	2.7478 (8)	Al6—M10C^vii	2.830 (3)
Ta25—T52B	2.7480 (8)	Al7—Al23	2.437 (4)
Ta25—Al42^xviii	2.7563 (19)	Al7—Al32^xiv	2.540 (2)
Ta25—Al42	2.7563 (19)	Al7—Al32	2.540 (2)
Ta25—Al6	2.776 (3)	Al7—M1TS^xiv	2.575 (3)
Ta25—T52A	2.7832 (12)	Al7—A43S^xiv	2.739 (6)
Ta25—M10C^vii	2.8456 (11)	Al7—T53S^x	2.793 (3)
Ta25—M10A^vii	2.8456 (11)	Al7—M1TS^x	2.846 (4)
Ta25—M10A	2.8456 (11)	Al7—Ta23^xvii	2.875 (2)
Ta25—M8C^xviii	2.8526 (15)	Al8—Al38	2.814 (4)
Ta25—M8A^xviii	2.8526 (15)	Al8—Al11	2.916 (3)
Ta26—Al17	2.8410 (18)	Al8—Al17	2.921 (3)
Ta26—Al17^iv	2.8410 (18)	Al9—A46B^xviii	2.487 (4)
Ta26—Ta43^iv	2.8777 (3)	Al9—Al18	2.500 (3)
Ta26—Ta43	2.8778 (3)	Al9—Al22	2.547 (3)
Ta26—Al16	2.8894 (18)	Al9—Al10	2.603 (3)
Ta26—Al16^iv	2.8895 (18)	Al9—A46A^xviii	2.859 (8)
Ta26—M12C^iv	2.9195 (10)	Al9—A44S^xiii	2.893 (4)
Ta26—M12A^iv	2.9195 (10)	Al9—Al40	2.900 (4)
Ta26—M12A	2.9196 (10)	Al9—T52B^xviii	2.910 (2)
Ta26—Al34^iv	2.9406 (19)	Al10—A44S^xiii	2.168 (4)
Ta26—Al34	2.9406 (19)	Al10—A44S^xiv	2.168 (4)
Ta27—A46A^xviii	2.720 (7)	Al10—Al41	2.235 (5)
Ta27—A46A^xiv	2.720 (7)	Al10—Al40	2.381 (5)
Ta27—A44S^xiii	2.735 (4)	Al10—Al9^xviii	2.603 (3)
Ta27—A44S^x	2.735 (4)	Al10—A44S^x	2.682 (4)
Ta27—A45B	2.774 (13)	Al10—A44S^xv	2.682 (4)
Ta27—A45B^xv	2.774 (13)	Al10—A46B^xviii	2.941 (4)
Ta27—Al18	2.8670 (17)	Al10—A46B	2.941 (4)
Ta27—Al18^xv	2.8672 (17)	Al11—Al31	2.577 (2)
Ta27—Al9	2.900 (2)	Al11—Al42	2.872 (3)
Ta27—Al9^xv	2.900 (2)	Al12—Al37ⁱ	2.592 (4)
Ta27—A45A^xv	2.930 (2)	Al12—Al37ⁱⁱ	2.592 (4)
Ta27—A45A	2.930 (2)	Al12—Al37	2.592 (4)
Ta28—Al40	2.765 (3)	Al12—Ta9ⁱⁱ	2.703 (3)
Ta28—Al18	2.8571 (17)	Al12—Ta9ⁱ	2.703 (3)
Ta28—Al32	2.889 (2)	Al13—Al13^xx	2.557 (4)
Ta28—Al7	2.9107 (14)	Al13—Al13^xii	2.557 (4)
Ta28—Al5	2.921 (2)	Al13—Al20	2.671 (3)
Ta28—Al23	2.9293 (13)	Al13—Al20^vii	2.671 (3)
Ta28—Ta43	2.9364 (3)	Al13—Al13^vii	2.687 (5)
Ta28—Al22	2.954 (2)	Al13—Ta45^xx	2.8180 (10)
Ta28—Al35	2.964 (2)	Al13—Ta20^vii	2.9759 (13)
Ta28—Al9	2.969 (2)	Al14—Al26	2.559 (3)
Ta29—A46A^xviii	2.697 (7)	Al14—Al26ⁱⁱⁱ	2.559 (3)
Ta29—Al6	2.777 (2)	Al14—Al14^xx	2.631 (4)
Ta29—A46B^xviii	2.830 (3)	Al14—Al14^xii	2.631 (4)
Ta29—Al20	2.837 (2)	Al14—Ta30^xx	2.7998 (11)
Ta29—Al26	2.8478 (18)	Al14—Ta49^xx	2.9853 (13)
Ta29—Al33	2.9215 (13)	Al15—Al15^xvii	2.460 (5)
Ta29—Ta39	2.9452 (3)	Al15—Al16^iv	2.724 (3)
Ta29—Al28	2.946 (2)	Al15—Al16	2.724 (3)
Ta29—Al41	2.959 (4)	Al15—Al25	2.768 (4)
Ta29—A45A	2.971 (2)	Al15—Ta35^xvii	2.8588 (14)
Ta29—Ta32	2.9776 (3)	Al15—Ta33^iv	2.8860 (12)
Ta30—A45B^xv	2.561 (12)	Al15—Ta19^xvii	2.925 (2)
Ta30—A45B	2.561 (12)	Al16—Al18	2.507 (3)
Ta30—Ta45	2.5716 (5)	Al16—Al16^iv	2.747 (4)
Ta30—Al14	2.7997 (11)	Al16—Al25	2.754 (3)
Ta30—Al14^xii	2.7997 (11)	Al17—Al34	2.565 (2)
Ta30—Al26	2.8198 (18)	Al17—Al42	2.875 (3)
Ta30—Al26^xv	2.8200 (18)	Al18—Al23	2.655 (3)
Ta30—Ta49	2.9023 (5)	Al18—Al18^xv	2.688 (4)
Ta30—A45A^xv	2.905 (2)	Al19—M17C^xix	2.539 (2)
Ta30—A45A	2.905 (2)	Al19—M17A^xix	2.539 (2)
Ta30—Ta51	3.1274 (4)	Al19—M17C^xxxi	2.539 (2)
Ta30—Ta39	3.1625 (3)	Al19—M17A^xxxi	2.539 (2)
Ta31—Ta24^xvii	2.8328 (4)	Al19—Al19^xxxii	2.806 (7)
Ta31—Ta35^xvii	2.8396 (4)	Al19—Al19^xxxiii	2.806 (7)
Ta31—Ta35	2.8397 (4)	Al19—Al19^vii	2.806 (7)
Ta31—Al23^xvii	2.991 (3)	Al19—Ta9ⁱ	2.837 (3)
Ta31—Al23	2.991 (3)	Al19—Ta9ⁱⁱ	2.837 (3)
Ta31—Al16^xv	3.0506 (18)	Al20—Al28	2.490 (4)
Ta31—Al16^iv	3.0506 (18)	Al20—Al13^vii	2.671 (3)
Ta31—Al16^xvii	3.0506 (18)	Al20—Al20^vii	2.741 (5)
Ta31—Al16	3.0508 (18)	Al20—Ta29^xviii	2.837 (2)
Ta31—Al15	3.053 (2)	Al20—Ta45^x	2.8441 (14)
Ta31—Al15^xvii	3.053 (2)	Al20—Ta39^vii	2.9603 (13)
Ta32—A46A^xviii	2.712 (8)	Al21—M5C^xii	2.536 (4)
Ta32—A46A^xiv	2.712 (8)	Al21—M5A^xii	2.536 (4)
Ta32—A44S^xiii	2.734 (4)	Al21—M5C^xx	2.536 (4)
Ta32—A44S^x	2.734 (4)	Al21—M5A^xx	2.536 (4)
Ta32—A45B^xv	2.745 (13)	Al21—M6C^xii	2.550 (4)
Ta32—A45B	2.745 (13)	Al21—M6C^xx	2.550 (4)
Ta32—Al28	2.8506 (13)	Al21—M6A^xii	2.550 (4)
Ta32—Al28^xiv	2.8507 (13)	Al21—M6A^xx	2.550 (4)
Ta32—A45A^xv	2.933 (2)	Al22—Al9^xviii	2.547 (3)
Ta32—A45A	2.933 (2)	Al22—Al40	2.825 (5)
Ta32—A46B^xviii	2.937 (3)	Al22—Ta43^xviii	2.8447 (15)
Ta32—A46B^xiv	2.937 (3)	Al22—T52B^xviii	2.864 (3)
Ta33—Al11	2.8564 (18)	Al22—Ta28^xviii	2.954 (2)
Ta33—Al27	2.8640 (18)	Al23—Al23^xvii	2.519 (5)
Ta33—Al15	2.8861 (12)	Al23—Al18^xv	2.655 (3)
Ta33—M15A	2.9043 (9)	Al23—Ta24^xvii	2.8708 (15)
Ta33—Al16	2.9075 (17)	Al23—Ta28^xv	2.9293 (13)
Ta33—M12A	2.9145 (10)	Al23—Ta23^xvii	2.969 (2)
Ta33—M14A	2.9196 (17)	Al24—Al36ⁱⁱ	2.581 (2)
Ta34—Al30^xxi	3.018 (2)	Al24—Al36	2.581 (2)
Ta34—Al30^xix	3.018 (2)	Al24—Al37	2.581 (4)
Ta34—Al30	3.018 (2)	Al24—Ta13^iv	2.707 (2)
Ta34—Al3	3.042 (2)	Al25—M12C^iv	2.5051 (16)
Ta34—Al3^xix	3.042 (2)	Al25—M12A^iv	2.5051 (16)
Ta34—Al3^xxi	3.042 (2)	Al25—Al16^iv	2.754 (3)
Ta34—Al34	3.0479 (17)	Al25—Ta13^iv	2.830 (2)
Ta34—Al34^xxv	3.0480 (17)	Al26—A45A	2.520 (3)
Ta34—Al34^xix	3.0480 (17)	Al26—Al33	2.563 (3)
Ta34—Al34^xviii	3.0480 (17)	Al26—Al26ⁱⁱⁱ	2.697 (4)
Ta34—Al34^iv	3.0480 (17)	Al27—Al31	2.578 (2)
Ta34—Al34^xxi	3.0480 (17)	Al28—Al41	2.509 (5)
Ta35—Ta37	2.5753 (5)	Al28—Al28^xiv	2.672 (5)
Ta35—Al16^xv	2.8550 (18)	Al28—Al28^x	2.672 (5)
Ta35—Al16	2.8552 (18)	Al28—Ta32^x	2.8508 (13)
Ta35—Al15	2.8590 (14)	Al28—Ta45^x	2.8904 (17)
Ta35—Al15^xvii	2.8590 (14)	Al28—Ta29^xviii	2.946 (2)
Ta35—Al18^xv	2.8973 (17)	Al29—Ta9ⁱ	2.777 (2)
Ta35—Al18	2.8973 (17)	Al29—Ta15ⁱⁱⁱ	2.7854 (10)
Ta35—Ta33^xv	3.0411 (3)	Al29—Al38	2.816 (6)
Ta36—Al34	2.8235 (18)	Al29—M2C^vii	2.921 (2)
Ta36—Al34^iv	2.8235 (18)	Al29—M2A^vii	2.921 (2)
Ta36—Al35^xix	2.8710 (15)	Al30—M2C^xix	2.583 (2)
Ta36—Al35	2.8710 (15)	Al30—M2A^xix	2.583 (2)
Ta36—Ta46	2.8751 (4)	Al30—Al30^xix	2.688 (4)
Ta36—Al5	2.8813 (14)	Al30—Al30^xxi	2.688 (4)
Ta36—Al5^xix	2.8814 (14)	Al30—Ta15^iv	2.8579 (19)
Ta36—Ta28^iv	3.1851 (3)	Al30—Ta40^xix	2.9907 (13)
Ta37—A45B	2.607 (12)	Al31—Al31ⁱⁱⁱ	2.464 (4)
Ta37—A45B^xv	2.607 (12)	Al32—Al35	2.446 (4)
Ta37—Al1^xv	2.7963 (19)	Al32—T53S^xiv	2.513 (3)
Ta37—Al1	2.7963 (19)	Al32—T53S^x	2.513 (3)
Ta37—M14A	2.8247 (15)	Al32—Al7^x	2.540 (2)
Ta37—M14C^xv	2.8249 (15)	Al32—M1CS^x	2.849 (6)
Ta37—M14A^xv	2.8249 (15)	Al32—Ta28^xviii	2.889 (2)
Ta37—A45A^xv	2.904 (2)	Al33—Al26ⁱⁱⁱ	2.563 (3)
Ta37—A45A	2.904 (2)	Al33—Al6^vii	2.849 (3)
Ta37—Ta49	2.9181 (5)	Al33—Ta18ⁱⁱⁱ	2.8989 (13)
Ta38—Al12	2.729 (5)	Al34—Al34^iv	2.580 (4)
Ta38—Al24ⁱ	2.741 (3)	Al34—Al34^xviii	2.589 (4)
Ta38—Al24ⁱⁱ	2.741 (3)	Al35—Al35^xix	2.646 (4)
Ta38—Al24	2.741 (3)	Al35—Al35^xxi	2.646 (4)
Ta38—Al38	2.769 (5)	Al35—Ta36^xxi	2.8711 (15)
Ta38—Al38ⁱⁱ	2.770 (5)	Al35—Ta23^xxi	2.9104 (13)
Ta38—Al38ⁱ	2.770 (5)	Al35—Ta28^xviii	2.964 (2)
Ta38—Al39	2.777 (8)	Al36—Al39	2.578 (6)
Ta38—Al36ⁱⁱ	2.872 (4)	Al36—Al24ⁱ	2.581 (2)
Ta38—Al36ⁱ	2.872 (4)	Al36—Al38	2.614 (7)
Ta38—Al36	2.872 (4)	Al36—Ta13ⁱⁱⁱ	2.9123 (18)
Ta38—Al37ⁱⁱ	2.880 (4)	Al37—Al38ⁱⁱ	2.599 (4)
Ta39—Al13	2.813 (2)	Al37—Al38	2.599 (4)
Ta39—Al33	2.840 (3)	Al37—Ta15^iv	2.678 (3)
Ta39—Ta51	2.8747 (3)	Al38—Al37ⁱ	2.599 (4)
Ta39—Al14	2.882 (2)	Al38—Al8ⁱⁱⁱ	2.814 (4)
Ta39—M13A	2.8913 (10)	Al39—Al36ⁱⁱ	2.578 (6)
Ta39—Ta29ⁱⁱⁱ	2.9452 (3)	Al39—Al36ⁱ	2.578 (6)
Ta39—Al20	2.9603 (13)	Al39—Al4ⁱ	2.792 (5)
Ta39—Al20^vii	2.9604 (13)	Al39—Al4ⁱⁱ	2.792 (5)
Ta39—Al26ⁱⁱⁱ	2.9989 (19)	Al40—M1CS^x	2.644 (7)
Ta39—Al26	2.9989 (19)	Al40—Ta3^x	2.7010 (11)
Ta40—Ta15^xviii	2.9731 (3)	Al40—Ta28^xviii	2.765 (3)
Ta40—M2A	2.982 (2)	Al40—Al9^xviii	2.900 (4)
Ta40—Al3	2.9821 (13)	Al41—A46B^xviii	2.450 (4)
Ta40—Al3^xxi	2.9822 (13)	Al41—A46B	2.450 (4)
Ta40—M8A	2.9840 (16)	Al41—A46A	2.896 (8)
Ta40—M8C^xviii	2.9841 (16)	Al41—A46A^xviii	2.896 (8)
Ta40—M8A^xviii	2.9841 (16)	Al41—A44S^xiii	2.916 (5)
Ta40—Al30^xxi	2.9905 (13)	Al41—A44S^xiv	2.916 (5)
Ta40—Al30	2.9906 (13)	Al41—T52B^xviii	2.921 (4)
Ta41—Al24	2.708 (3)	Al42—T52B^xviii	2.733 (2)
Ta41—Al8	2.7787 (19)	A43S—A43S^xxiv	0.660 (10)
Ta41—Al8^iv	2.7788 (19)	A43S—T53S^xiv	2.051 (6)
Ta41—Al25	2.781 (3)	A43S—T53S^x	2.352 (5)
Ta41—Al3	2.826 (2)	A43S—T53S^xxvii	2.664 (6)
Ta41—Al37	2.883 (3)	A43S—Ta21^xxiv	2.715 (2)
Ta41—Al17	2.9089 (17)	A43S—Ta23^xxi	2.730 (5)
Ta41—Al17^iv	2.9089 (17)	A43S—Ta23^x	2.730 (5)
Ta41—M12A	3.0177 (10)	A43S—Al7^x	2.739 (6)
Ta41—M12C^iv	3.0178 (10)	A43S—T53S^xxiv	2.945 (5)
Ta42—M3A	2.9083 (15)	A44S—A44S^xviii	0.569 (7)
Ta42—M3C^xvii	2.9084 (15)	A44S—Al10^x	2.168 (4)
Ta42—M3A^xvii	2.9084 (15)	A44S—Al10^xiv	2.682 (4)
Ta42—M11A	2.9128 (7)	A44S—Ta3^xiv	2.693 (3)
Ta42—M11C^xvii	2.9129 (7)	A44S—Ta32^xiv	2.733 (4)
Ta42—M11A^xvii	2.9129 (7)	A44S—Ta27^xiv	2.735 (4)
Ta42—M7C^iv	2.9457 (14)	A44S—A46B^x	2.853 (4)
Ta42—M7A^iv	2.9457 (14)	A44S—Al9^xiii	2.893 (4)
Ta42—M7C^xvii	2.9457 (14)	A44S—Al41^x	2.915 (5)
Ta42—M7A^xvii	2.9457 (14)	A45A—A45B	0.979 (12)
Ta43—Al42	2.7562 (19)	A45A—A45B^xv	1.540 (12)
Ta43—Al22	2.8447 (15)	A45A—A46A^xviii	1.753 (9)
Ta43—Al16	2.8927 (19)	A45A—A46B^xviii	2.424 (4)
Ta43—Al34	2.9071 (17)	A45A—A45A^xv	2.505 (5)
Ta43—Al17	2.9222 (16)	A45B—A45B^xv	0.56 (2)
Ta43—Al18	2.9379 (18)	A45B—A45A^xv	1.540 (12)
Ta43—Al9	2.952 (2)	A45B—A46A^xviii	2.437 (15)
Ta43—Al5	2.9584 (13)	A45B—A46A^xiv	2.869 (15)
Ta43—M12A	3.0286 (10)	A46A—A46B	0.673 (8)
Ta44—M6C^xx	2.9528 (10)	A46A—A45A^xviii	1.753 (9)
Ta44—M6A^xx	2.9528 (10)	A46A—A45B^xviii	2.437 (15)
Ta44—M6A	2.9529 (10)	A46A—Ta29^xviii	2.697 (7)
Ta44—Al21	2.9594 (9)	A46A—Ta10^xviii	2.699 (7)
Ta44—Al27	2.9604 (17)	A46A—Ta18^xviii	2.702 (8)
Ta44—Al27ⁱⁱⁱ	2.9605 (17)	A46A—Ta32^x	2.711 (8)
Ta44—M5A	2.9613 (17)	A46A—Ta27^x	2.720 (7)
Ta44—M14Cⁱⁱⁱ	2.9901 (15)	A46A—Al9^xviii	2.859 (8)
Ta44—M14Aⁱⁱⁱ	2.9901 (15)	A46A—A45B^x	2.869 (15)
Ta45—Al13^xii	2.8178 (10)	A46B—A45A^xviii	2.424 (4)
Ta45—Al13	2.8179 (10)	A46B—Al9^xviii	2.487 (4)
Ta45—Al20^xiv	2.8440 (14)	A46B—Ta18^xviii	2.790 (3)
Ta45—Al20	2.8441 (14)	A46B—Ta29^xviii	2.830 (3)
Ta45—Al28^xiv	2.8905 (17)	A46B—A44S^xiv	2.853 (4)
Ta45—Al28	2.8906 (17)	A46B—Ta10^xviii	2.898 (3)
Ta45—Ta39^xii	3.1823 (3)	A46B—T52B^xviii	2.902 (3)
Ta45—Ta29^xv	3.2534 (3)	A46B—Ta32^x	2.937 (3)
Ta46—Ta36^xix	2.8754 (4)

Symmetry codes: (i) z+1/2, −x+1/2, −y; (ii) −y+1/2, −z, x−1/2; (iii) −y+1/2, −x+1/2, z; (iv) x, −z, −y; (v) x, −y+1/2, −z+1/2; (vi) −x+1/2, y, −z+1/2; (vii) −x+1/2, −y+1/2, z; (viii) −y+1/2, −z+1/2, x; (ix) −z+1/2, x, −y+1/2; (x) z, x, y; (xi) z, −x+1/2, −y+1/2; (xii) −y+1/2, z, −x+1/2; (xiii) z, y, x; (xiv) y, z, x; (xv) x, z, y; (xvi) −x+1, y, −z; (xvii) x, −y, −z; (xviii) y, x, z; (xix) y, −z, −x; (xx) −z+1/2, −x+1/2, y; (xxi) −z, x, −y; (xxii) −z, −x+1/2, y−1/2; (xxiii) z, −x, −y; (xxiv) −x, y, −z; (xxv) −z, y, −x; (xxvi) −y, −z, x; (xxvii) −y, z, −x; (xxviii) −x, −y, z; (xxix) −z, −x, y; (xxx) −x+1, −y, z; (xxxi) z+1/2, x, y−1/2; (xxxii) −x+1/2, y, −z−1/2; (xxxiii) x, −y+1/2, −z−1/2.

(act71) top

Crystal data top

Al_12827.56Cu_1244.05Ta₉₀₆₃	Synchrotron radiation, λ = 0.70850 Å
M_r = 2065084.38	Cell parameters from 106757 reflections
Cubic, F43m	θ = 1.2–30.4°
a = 71.490 (4) Å	µ = 70.04 mm⁻¹
V = 365372 (35) Å³	T = 293 K
Z = 1	Irregular, metallic light grey
F(000) = 864435	0.01 × 0.01 × 0.01 mm
D_x = 9.385 Mg m⁻³

Data collection top

PILATUS 6M pixel detector diffractometer	48023 independent reflections
Radiation source: undulator	47991 reflections with I > 2σ(I)
Si(111) double crystal monochromator	R_int = 0.042
φ–scans	θ_max = 30.4°, θ_min = 1.2°
Absorption correction: multi-scan XDS (Kabsch, 1993)	h = −102→102
T_min = 0.541, T_max = 0.721	k = −101→101
1759829 measured reflections	l = −99→99

Refinement top

Refinement on F²	Primary atom site location: charge flipping
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.024	w = 1/[σ²(F_o²) + (0.0187P)² + 32396.1992P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.061	(Δ/σ)_max = 0.042
S = 1.12	Δρ_max = 6.77 e Å⁻³
48023 reflections	Δρ_min = −4.39 e Å⁻³
1393 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
0 restraints	Absolute structure parameter: 0.499 (6)

Crystal data top

Al_12827.56Cu_1244.05Ta₉₀₆₃	Z = 1
M_r = 2065084.38	Synchrotron radiation, λ = 0.70850 Å
Cubic, F43m	µ = 70.04 mm⁻¹
a = 71.490 (4) Å	T = 293 K
V = 365372 (35) Å³	0.01 × 0.01 × 0.01 mm

Data collection top

PILATUS 6M pixel detector diffractometer	48023 independent reflections
Absorption correction: multi-scan XDS (Kabsch, 1993)	47991 reflections with I > 2σ(I)
T_min = 0.541, T_max = 0.721	R_int = 0.042
1759829 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.024	w = 1/[σ²(F_o²) + (0.0187P)² + 32396.1992P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.061	Δρ_max = 6.77 e Å⁻³
S = 1.12	Δρ_min = −4.39 e Å⁻³
48023 reflections	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
1393 parameters	Absolute structure parameter: 0.499 (6)
0 restraints

Special details top

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
T1	0.133439 (6)	0.233430 (8)	0.633439 (6)	0.00242 (4)
U1	0.116671 (6)	0.016546 (8)	−0.383329 (6)	0.00242 (4)
T2	0.133637 (6)	0.133637 (6)	0.451899 (9)	0.00367 (4)
U2	0.116380 (6)	0.116380 (6)	−0.201794 (9)	0.00367 (4)
T3	0.133751 (6)	0.184995 (6)	0.400759 (6)	0.00306 (3)
U3	0.116319 (6)	0.064926 (6)	−0.150954 (6)	0.00306 (3)
T4	0.133941 (6)	0.181475 (6)	0.232552 (6)	0.00310 (3)
U4	0.116248 (6)	0.068649 (6)	0.017470 (6)	0.00310 (3)
T5	0.133834 (6)	0.232506 (6)	0.449215 (6)	0.00240 (3)
U5	0.116108 (6)	0.017334 (6)	−0.199318 (6)	0.00240 (3)
T6	0.133915 (6)	0.133915 (6)	0.183982 (9)	0.00227 (4)
U6	0.116082 (6)	0.116082 (6)	0.065826 (9)	0.00227 (4)
T7	0.133983 (6)	0.182268 (6)	0.499280 (7)	0.00259 (3)
U7	0.115937 (6)	0.067605 (6)	−0.249345 (6)	0.00259 (3)
T8	0.135402 (8)	0.135402 (8)	0.635402 (8)	0.00186 (6)
U8	0.114918 (8)	0.114918 (8)	−0.385082 (8)	0.00186 (6)
T9	0.135469 (6)	0.185353 (6)	0.585286 (6)	0.00255 (3)
U9	0.114604 (6)	0.064663 (6)	−0.335191 (6)	0.00255 (3)
T10	0.135550 (6)	0.318688 (6)	0.451919 (6)	0.00273 (3)
U10	0.114442 (6)	−0.068749 (6)	−0.202063 (6)	0.00273 (3)
T11	0.141314 (6)	0.141314 (6)	0.491981 (8)	0.00182 (4)
U11	0.108608 (6)	0.108608 (6)	−0.242009 (8)	0.00182 (4)
T12	0.141491 (6)	0.225033 (6)	0.408368 (6)	0.00179 (3)
U12	0.108571 (6)	0.024916 (6)	−0.158510 (6)	0.00179 (3)
T13	0.141447 (6)	0.141447 (6)	0.225052 (9)	0.00173 (4)
U13	0.108493 (6)	0.108493 (6)	0.025120 (9)	0.00173 (4)
T14	0.141385 (6)	0.141385 (6)	0.591510 (9)	0.00321 (4)
U14	0.108427 (6)	0.108427 (6)	−0.341755 (9)	0.00321 (4)
T15	0.141816 (6)	0.190566 (6)	0.275263 (6)	0.00225 (3)
U15	0.108234 (6)	0.059428 (6)	−0.025229 (6)	0.00225 (3)
T16	0.141909 (6)	0.141909 (6)	0.324155 (8)	0.00219 (4)
U16	0.108320 (6)	0.108320 (6)	−0.073955 (8)	0.00219 (4)
T17	0.141797 (6)	0.324849 (7)	0.407592 (6)	0.00463 (3)
U17	0.108143 (6)	−0.075091 (7)	−0.157632 (7)	0.00463 (3)
T18	0.141772 (6)	0.274372 (6)	0.458054 (7)	0.00480 (3)
U18	0.108112 (6)	−0.024404 (6)	−0.208218 (7)	0.00480 (3)
T19	0.141989 (6)	0.190959 (7)	0.541332 (6)	0.00605 (3)
U19	0.107968 (6)	0.059018 (7)	−0.291372 (6)	0.00605 (3)
T20	0.157100 (6)	0.292958 (6)	0.426246 (6)	0.00248 (3)
U20	0.093085 (6)	−0.042925 (6)	−0.176346 (6)	0.00248 (3)
T21	0.157157 (6)	0.291028 (6)	0.525313 (7)	0.00375 (3)
U21	0.092738 (6)	−0.041095 (6)	−0.275263 (7)	0.00375 (3)
T22	0.157245 (6)	0.258566 (6)	0.557806 (6)	0.00379 (3)
U22	0.092727 (6)	−0.008569 (6)	−0.307924 (6)	0.00379 (3)
T23	0.158331 (6)	0.158331 (6)	0.559582 (8)	0.00369 (4)
U23	0.091708 (6)	0.091708 (6)	−0.309430 (8)	0.00369 (4)
T24	0.158415 (6)	0.158415 (6)	0.291938 (9)	0.00198 (4)
U24	0.091790 (6)	0.091790 (6)	−0.041619 (9)	0.00198 (4)
T25	0.158355 (6)	0.208139 (6)	0.609192 (6)	0.00195 (3)
U25	0.091655 (6)	0.042093 (6)	−0.359092 (6)	0.00195 (3)
T26	0.158451 (9)	0.158451 (9)	0.658451 (9)	0.00215 (6)
U26	0.091720 (9)	0.091720 (9)	−0.408280 (9)	0.00215 (6)
T27	0.159469 (6)	0.159469 (6)	0.426385 (8)	0.00196 (4)
U27	0.090442 (6)	0.090442 (6)	−0.176551 (8)	0.00196 (4)
T28	0.159582 (9)	0.206961 (6)	0.206961 (6)	0.00204 (4)
U28	0.090337 (9)	0.043122 (6)	0.043122 (6)	0.00204 (4)
T29	0.159888 (6)	0.206548 (6)	0.473320 (6)	0.00191 (3)
U29	0.090039 (6)	0.043433 (6)	−0.223400 (6)	0.00191 (3)
T30	0.160132 (8)	0.160132 (8)	0.160132 (8)	0.00174 (6)
U30	0.090055 (8)	0.090055 (8)	0.090055 (8)	0.00174 (6)
T31	0.175242 (6)	0.274291 (6)	0.491652 (6)	0.00508 (3)
U31	0.074850 (6)	−0.024369 (6)	−0.241673 (6)	0.00508 (3)
T32	0.175561 (7)	0.224868 (7)	0.541282 (7)	0.00617 (3)
U32	0.074433 (7)	0.025178 (7)	−0.291393 (7)	0.00617 (3)
T33	0.175988 (9)	0.224705 (6)	0.275295 (6)	0.00225 (4)
U33	0.074151 (9)	0.025193 (6)	−0.025193 (6)	0.00225 (4)
T34	0.176317 (6)	0.273460 (6)	0.590496 (6)	0.00212 (3)
U34	0.073548 (6)	−0.023433 (6)	−0.340433 (6)	0.00212 (3)
T35	0.181381 (6)	0.231058 (6)	0.585033 (6)	0.00269 (3)
U35	0.068595 (6)	0.018757 (6)	−0.335145 (6)	0.00269 (3)
T36	0.181435 (6)	0.318565 (6)	0.497870 (9)	0.00301 (4)
U36	0.068524 (6)	−0.068524 (6)	−0.247897 (9)	0.00301 (4)
T37	0.181535 (6)	0.232755 (6)	0.400805 (6)	0.00339 (3)
U37	0.068422 (6)	0.017248 (6)	−0.150866 (6)	0.00339 (3)
T38	0.183267 (6)	0.183267 (6)	0.449451 (9)	0.00147 (4)
U38	0.066705 (6)	0.066705 (6)	−0.199652 (9)	0.00147 (4)
T39	0.183420 (6)	0.183420 (6)	0.633439 (9)	0.00246 (4)
U39	0.066744 (6)	0.066744 (6)	−0.383224 (9)	0.00246 (4)
T40	0.183591 (8)	0.183591 (8)	0.183591 (8)	0.00145 (6)
U40	0.066430 (8)	0.066430 (8)	0.066430 (8)	0.00145 (6)
T41	0.184003 (6)	0.232537 (6)	0.499327 (6)	0.00193 (3)
U41	0.065889 (6)	0.017396 (6)	−0.249504 (6)	0.00193 (3)
T42	0.184955 (9)	0.232744 (6)	0.232744 (6)	0.00354 (4)
U42	0.065070 (9)	0.017341 (6)	0.017341 (6)	0.00354 (4)
T43	0.190316 (6)	0.275268 (6)	0.408666 (6)	0.00257 (3)
U43	0.059625 (6)	−0.025371 (6)	−0.158797 (6)	0.00257 (3)
T44	0.200085 (8)	0.200085 (8)	0.700085 (8)	0.00239 (6)
U44	0.050122 (8)	0.050122 (8)	−0.449878 (8)	0.00239 (6)
T45	0.200081 (6)	0.249602 (6)	0.650932 (6)	0.00213 (3)
U45	0.049950 (6)	0.000387 (6)	−0.400748 (6)	0.00213 (3)
T46	0.202009 (6)	0.252353 (6)	0.564305 (6)	0.00209 (3)
U46	0.048024 (6)	−0.002202 (6)	−0.314457 (6)	0.00209 (3)
T47	0.202176 (6)	0.297824 (6)	0.519078 (8)	0.00224 (4)
U47	0.047947 (6)	−0.047947 (6)	−0.269100 (8)	0.00224 (4)
T48	0.206911 (6)	0.206911 (6)	0.426480 (8)	0.00203 (4)
U48	0.043077 (6)	0.043077 (6)	−0.176617 (8)	0.00203 (4)
T49	0.207104 (6)	0.292896 (6)	0.476167 (9)	0.00256 (4)
U49	0.042804 (6)	−0.042804 (6)	−0.226304 (9)	0.00256 (4)
T50	0.208060 (6)	0.208060 (6)	0.559555 (8)	0.00403 (4)
U50	0.041992 (6)	0.041992 (6)	−0.309553 (8)	0.00403 (4)
T51	0.208141 (9)	0.208141 (9)	0.291859 (9)	0.00204 (6)
U51	0.041818 (9)	0.041818 (9)	−0.041818 (9)	0.00204 (6)
T52	0.208311 (7)	0.208311 (7)	0.658345 (9)	0.00232 (4)
U52	0.041757 (7)	0.041757 (7)	−0.408355 (9)	0.00232 (4)
T53	0.209040 (6)	0.258833 (6)	0.609320 (6)	0.00262 (3)
U53	0.041038 (6)	−0.008697 (6)	−0.359313 (6)	0.00262 (3)
T54	0.224617 (6)	0.275383 (6)	0.442997 (8)	0.00246 (4)
U54	0.025410 (6)	−0.025410 (6)	−0.193039 (8)	0.00246 (4)
T55	0.224953 (9)	0.224953 (9)	0.224953 (9)	0.00180 (6)
U55	0.025169 (9)	0.025169 (9)	0.025169 (9)	0.00180 (6)
T56	0.225109 (6)	0.225109 (6)	0.491932 (8)	0.00175 (4)
U56	0.024934 (6)	0.024934 (6)	−0.241907 (8)	0.00175 (4)
T57	0.225197 (8)	0.225197 (8)	0.725197 (8)	0.00256 (6)
U57	0.024997 (8)	0.024997 (8)	−0.475003 (8)	0.00256 (6)
T58	0.225159 (6)	0.225159 (6)	0.590562 (9)	0.00343 (4)
U58	0.024911 (6)	0.024911 (6)	−0.340550 (9)	0.00343 (4)
T59	0.225720 (9)	0.407731 (6)	0.407731 (6)	0.00166 (4)
U59	0.024484 (9)	−0.157870 (6)	−0.157870 (6)	0.00166 (4)
T60	0.225711 (6)	0.274289 (6)	0.540932 (9)	0.00182 (4)
U60	0.024182 (6)	−0.024182 (6)	−0.291077 (9)	0.00182 (4)
T61	0.232560 (6)	0.232560 (6)	0.451924 (9)	0.00300 (4)
U61	0.017474 (6)	0.017474 (6)	−0.201992 (9)	0.00300 (4)
T62	0.2500	0.2500	0.2500	0.00229 (12)
U62	0.0000	0.0000	0.0000	0.00229 (12)
T63	0.2500	0.2500	0.383546 (12)	0.00184 (5)
U63	0.0000	0.0000	−0.133627 (12)	0.00184 (5)
T64	0.2500	0.2500	0.516211 (12)	0.00218 (5)
U64	0.0000	0.0000	−0.266159 (12)	0.00218 (5)
T65	0.2500	0.2500	0.700738 (12)	0.00186 (5)
U65	0.0000	0.0000	−0.450687 (12)	0.00186 (5)
T66	0.250220 (9)	0.383216 (6)	0.383216 (6)	0.00224 (4)
U66	−0.000273 (9)	−0.133186 (6)	−0.133186 (6)	0.00224 (4)
T67	0.290096 (9)	0.426474 (6)	0.426474 (6)	0.00217 (4)
U67	−0.040108 (9)	−0.176527 (6)	−0.176527 (6)	0.00217 (4)
T68	0.323829 (8)	0.408514 (6)	0.408514 (6)	0.00246 (4)
U68	−0.073563 (8)	−0.158511 (6)	−0.158511 (6)	0.00246 (4)
T69	0.358394 (6)	0.408908 (6)	0.443217 (6)	0.00243 (3)
U69	−0.108306 (6)	−0.158896 (6)	−0.193175 (6)	0.00243 (3)
T70	0.383480 (8)	0.383480 (8)	0.383480 (8)	0.00220 (6)
U70	−0.133484 (8)	−0.133484 (8)	−0.133484 (8)	0.00220 (6)
T71	0.401000 (6)	0.401000 (6)	0.452454 (9)	0.00314 (4)
U71	−0.151059 (6)	−0.151059 (6)	−0.202443 (9)	0.00314 (4)
T72	0.408451 (6)	0.408451 (6)	0.492187 (8)	0.00197 (4)
U72	−0.158513 (6)	−0.158513 (6)	−0.241918 (8)	0.00197 (4)
T73	0.425929 (9)	0.475284 (6)	0.475284 (6)	0.00233 (4)
U73	−0.176277 (9)	−0.225240 (6)	−0.225240 (6)	0.00233 (4)
T74	0.426814 (8)	0.426814 (8)	0.426814 (8)	0.00203 (6)
U74	−0.177022 (8)	−0.177022 (8)	−0.177022 (8)	0.00203 (6)
T75	0.450571 (8)	0.450571 (8)	0.450571 (8)	0.00163 (6)
U75	−0.200664 (8)	−0.200664 (8)	−0.200664 (8)	0.00163 (6)
T76S	0.135072 (15)	0.135072 (15)	0.14550 (2)	0.01226 (17)*	0.33
U76S	0.113416 (11)	0.113416 (11)	0.109170 (15)	0.01226 (17)*	0.33
T77A	0.135101 (17)	0.222307 (18)	0.49771 (2)	0.0089 (1)*	0.373 (2)
U77A	0.11565 (2)	0.02930 (2)	−0.24833 (2)	0.00892 (10)*	0.3128 (18)
T77B	0.135561 (16)	0.23041 (2)	0.49003 (2)	0.0089 (1)*	0.398 (2)
U77B	0.115008 (19)	0.018615 (19)	−0.23811 (2)	0.0089 (1)*	0.318 (2)
T77C	0.14373 (4)	0.23121 (4)	0.49779 (4)	0.00892 (10)*	0.1133 (11)
U77C	0.113252 (18)	0.02174 (2)	−0.24486 (2)	0.0089 (1)*	0.307 (2)
M1A	0.13980 (6)	0.18363 (4)	0.31637 (4)	0.00512 (6)*	0.884 (11)
M1C	0.13980 (6)	0.18363 (4)	0.31637 (4)	0.00512 (6)*	0.116 (11)
O1A	0.11010 (4)	0.06700 (3)	−0.06700 (3)	0.00512 (6)*	0.527 (11)
O1C	0.11010 (4)	0.06700 (3)	−0.06700 (3)	0.00512 (6)*	0.473 (11)
M2A	0.14518 (4)	0.17018 (4)	0.61981 (4)	0.00512 (6)*	0.824 (8)
M2C	0.14518 (4)	0.17018 (4)	0.61981 (4)	0.00512 (6)*	0.176 (8)
O2A	0.10474 (4)	0.08031 (4)	−0.37031 (4)	0.00512 (6)*	0.796 (8)
O2C	0.10474 (4)	0.08031 (4)	−0.37031 (4)	0.00512 (6)*	0.204 (8)
M3A	0.14583 (3)	0.17082 (3)	0.46202 (3)	0.00512 (6)*	0.712 (8)
M3C	0.14583 (3)	0.17082 (3)	0.46202 (3)	0.00512 (6)*	0.288 (8)
O3A	0.10425 (3)	0.07959 (3)	−0.21275 (3)	0.00512 (6)*	0.734 (8)
O3C	0.10425 (3)	0.07959 (3)	−0.21275 (3)	0.00512 (6)*	0.266 (8)
M4A	0.14595 (4)	0.19544 (4)	0.43774 (4)	0.00512 (6)*	0.842 (8)
M4C	0.14595 (4)	0.19544 (4)	0.43774 (4)	0.00512 (6)*	0.158 (8)
O4A	0.10410 (4)	0.05442 (4)	−0.18736 (4)	0.00512 (6)*	0.832 (8)
O4C	0.10410 (4)	0.05442 (4)	−0.18736 (4)	0.00512 (6)*	0.168 (8)
M5A	0.14598 (4)	0.17103 (4)	0.19551 (4)	0.00512 (6)*	0.760 (8)
M5C	0.14598 (4)	0.17103 (4)	0.19551 (4)	0.00512 (6)*	0.240 (8)
O5A	0.10409 (4)	0.07919 (4)	0.05397 (4)	0.00512 (6)*	0.859 (8)
O5C	0.10409 (4)	0.07919 (4)	0.05397 (4)	0.00512 (6)*	0.141 (8)
M6A	0.16287 (4)	0.25405 (4)	0.42982 (4)	0.00512 (6)*	0.857 (8)
M6C	0.16287 (4)	0.25405 (4)	0.42982 (4)	0.00512 (6)*	0.143 (8)
O6A	0.08696 (4)	−0.00349 (4)	−0.17995 (4)	0.00512 (6)*	0.940 (8)
O6C	0.08696 (4)	−0.00349 (4)	−0.17995 (4)	0.00512 (6)*	0.060 (8)
O7A	0.08689 (4)	−0.04650 (4)	−0.13720 (4)	0.00512 (6)*	0.855 (7)
O7C	0.08689 (4)	−0.04650 (4)	−0.13720 (4)	0.00512 (6)*	0.145 (7)
O8A	0.08678 (3)	0.08678 (3)	−0.00387 (5)	0.00512 (6)*	0.763 (9)
O8C	0.08678 (3)	0.08678 (3)	−0.00387 (5)	0.00512 (6)*	0.237 (9)
M9A	0.16256 (3)	0.20356 (4)	0.38014 (4)	0.00512 (6)*	0.773 (8)
M9C	0.16256 (3)	0.20356 (4)	0.38014 (4)	0.00512 (6)*	0.227 (8)
O9A	0.08647 (4)	0.04650 (4)	−0.12987 (4)	0.00512 (6)*	0.921 (8)
O9C	0.08647 (4)	0.04650 (4)	−0.12987 (4)	0.00512 (6)*	0.079 (8)
M10A	0.17086 (4)	0.17086 (4)	0.48682 (6)	0.00512 (6)*	0.939 (11)
M10C	0.17086 (4)	0.17086 (4)	0.48682 (6)	0.00512 (6)*	0.061 (11)
O10A	0.07931 (4)	0.07931 (4)	−0.23746 (5)	0.00512 (6)*	0.768 (11)
O10C	0.07931 (4)	0.07931 (4)	−0.23746 (5)	0.00512 (6)*	0.232 (11)
M11A	0.17118 (3)	0.19561 (3)	0.41286 (3)	0.00512 (6)*	0.672 (8)
M11C	0.17118 (3)	0.19561 (3)	0.41286 (3)	0.00512 (6)*	0.328 (8)
O11A	0.07944 (4)	0.05434 (4)	−0.16244 (4)	0.00512 (6)*	0.818 (8)
O11C	0.07944 (4)	0.05434 (4)	−0.16244 (4)	0.00512 (6)*	0.182 (8)
M12A	0.17072 (4)	0.17072 (4)	0.22042 (5)	0.00512 (6)*	0.739 (11)
M12C	0.17072 (4)	0.17072 (4)	0.22042 (5)	0.00512 (6)*	0.261 (11)
O12A	0.07899 (4)	0.07899 (4)	0.02915 (5)	0.00512 (6)*	0.717 (12)
O12C	0.07899 (4)	0.07899 (4)	0.02915 (5)	0.00512 (6)*	0.283 (12)
M13A	0.17106 (4)	0.22063 (4)	0.43777 (4)	0.00512 (6)*	0.819 (8)
M13C	0.17106 (4)	0.22063 (4)	0.43777 (4)	0.00512 (6)*	0.181 (8)
O13A	0.07933 (4)	0.02940 (4)	−0.18730 (4)	0.00512 (6)*	0.918 (8)
O13C	0.07933 (4)	0.02940 (4)	−0.18730 (4)	0.00512 (6)*	0.082 (8)
M14A	0.17101 (3)	0.19519 (4)	0.67101 (3)	0.00512 (6)*	0.621 (11)
M14C	0.17101 (3)	0.19519 (4)	0.67101 (3)	0.00512 (6)*	0.379 (11)
O14A	0.07903 (4)	0.05413 (5)	−0.42097 (4)	0.00512 (6)*	0.776 (12)
O14C	0.07903 (4)	0.05413 (5)	−0.42097 (4)	0.00512 (6)*	0.224 (12)
M15A	0.17107 (4)	0.22107 (4)	0.64554 (4)	0.00512 (6)*	0.803 (8)
M15C	0.17107 (4)	0.22107 (4)	0.64554 (4)	0.00512 (6)*	0.197 (8)
O15A	0.07839 (4)	0.02885 (4)	−0.39475 (4)	0.00512 (6)*	0.911 (8)
O15C	0.07839 (4)	0.02885 (4)	−0.39475 (4)	0.00512 (6)*	0.089 (8)
M16A	0.17177 (4)	0.24614 (4)	0.62026 (4)	0.00512 (6)*	0.836 (8)
M16C	0.17177 (4)	0.24614 (4)	0.62026 (4)	0.00512 (6)*	0.164 (8)
O16A	0.07872 (4)	0.00400 (3)	−0.37016 (4)	0.00512 (6)*	0.766 (8)
O16C	0.07872 (4)	0.00400 (3)	−0.37016 (4)	0.00512 (6)*	0.234 (8)
M17A	0.18351 (3)	0.27354 (3)	0.44986 (3)	0.00512 (6)*	0.643 (8)
M17C	0.18351 (3)	0.27354 (3)	0.44986 (3)	0.00512 (6)*	0.357 (8)
O17A	0.06693 (3)	−0.02350 (3)	−0.20026 (3)	0.00512 (6)*	0.508 (8)
O17C	0.06693 (3)	−0.02350 (3)	−0.20026 (3)	0.00512 (6)*	0.492 (8)
M18A	0.18348 (3)	0.18348 (3)	0.54006 (5)	0.00512 (6)*	0.717 (11)
M18C	0.18348 (3)	0.18348 (3)	0.54006 (5)	0.00512 (6)*	0.283 (11)
O18A	0.06693 (3)	0.06693 (3)	−0.29011 (4)	0.00512 (6)*	0.491 (11)
O18C	0.06693 (3)	0.06693 (3)	−0.29011 (4)	0.00512 (6)*	0.509 (11)
M19A	0.18340 (3)	0.18340 (3)	0.27313 (5)	0.00512 (6)*	0.700 (11)
M19C	0.18340 (3)	0.18340 (3)	0.27313 (5)	0.00512 (6)*	0.300 (11)
O19A	0.06688 (3)	0.06688 (3)	−0.02351 (5)	0.00512 (6)*	0.717 (11)
O19C	0.06688 (3)	0.06688 (3)	−0.02351 (5)	0.00512 (6)*	0.283 (11)
M20A	0.18300 (2)	0.31700 (2)	0.40662 (4)	0.00512 (6)*	0.439 (11)
M20C	0.18300 (2)	0.31700 (2)	0.40662 (4)	0.00512 (6)*	0.561 (11)
O20A	0.06630 (3)	−0.06630 (3)	−0.15708 (4)	0.00512 (6)*	0.588 (11)
O20C	0.06630 (3)	−0.06630 (3)	−0.15708 (4)	0.00512 (6)*	0.412 (11)
M21A	0.19579 (4)	0.19579 (4)	0.22058 (5)	0.00512 (6)*	0.781 (11)
M21C	0.19579 (4)	0.19579 (4)	0.22058 (5)	0.00512 (6)*	0.219 (11)
O21A	0.05460 (4)	0.05460 (4)	0.02911 (6)	0.00512 (6)*	0.907 (11)
O21C	0.05460 (4)	0.05460 (4)	0.02911 (6)	0.00512 (6)*	0.093 (11)
M22A	0.19571 (3)	0.19571 (3)	0.48757 (5)	0.00512 (6)*	0.741 (11)
M22C	0.19571 (3)	0.19571 (3)	0.48757 (5)	0.00512 (6)*	0.259 (11)
O22A	0.05434 (4)	0.05434 (4)	−0.23714 (5)	0.00512 (6)*	0.801 (11)
O22C	0.05434 (4)	0.05434 (4)	−0.23714 (5)	0.00512 (6)*	0.199 (11)
M23A	0.19545 (3)	0.22042 (3)	0.46276 (3)	0.00512 (6)*	0.761 (7)
M23C	0.19545 (3)	0.22042 (3)	0.46276 (3)	0.00512 (6)*	0.239 (7)
O23A	0.05398 (4)	0.02917 (4)	−0.21239 (4)	0.00512 (6)*	0.817 (7)
O23C	0.05398 (4)	0.02917 (4)	−0.21239 (4)	0.00512 (6)*	0.183 (7)
M24A	0.19677 (4)	0.22216 (4)	0.62026 (4)	0.00512 (6)*	0.860 (7)
M24C	0.19677 (4)	0.22216 (4)	0.62026 (4)	0.00512 (6)*	0.140 (7)
O24A	0.05373 (3)	0.02854 (3)	−0.37064 (3)	0.00512 (6)*	0.706 (7)
O24C	0.05373 (3)	0.02854 (3)	−0.37064 (3)	0.00512 (6)*	0.294 (7)
M25A	0.20365 (4)	0.25347 (4)	0.47046 (4)	0.00512 (6)*	0.892 (7)
M25C	0.20365 (4)	0.25347 (4)	0.47046 (4)	0.00512 (6)*	0.108 (7)
O25A	0.04668 (4)	−0.00387 (4)	−0.22014 (4)	0.00512 (6)*	0.877 (7)
O25C	0.04668 (4)	−0.00387 (4)	−0.22014 (4)	0.00512 (6)*	0.123 (7)
O26A	0.04658 (4)	0.04658 (4)	−0.26998 (6)	0.00512 (6)*	0.876 (9)
O26C	0.04658 (4)	0.04658 (4)	−0.26998 (6)	0.00512 (6)*	0.124 (9)
O27A	0.04655 (4)	0.04655 (4)	−0.00353 (5)	0.00512 (6)*	0.715 (9)
O27C	0.04655 (4)	0.04655 (4)	−0.00353 (5)	0.00512 (6)*	0.285 (9)
M28A	0.21306 (3)	0.23707 (3)	0.68792 (3)	0.00512 (6)*	0.690 (8)
M28C	0.21306 (3)	0.23707 (3)	0.68792 (3)	0.00512 (6)*	0.310 (8)
O28A	0.03742 (3)	0.01287 (3)	−0.43731 (3)	0.00512 (6)*	0.676 (8)
O28C	0.03742 (3)	0.01287 (3)	−0.43731 (3)	0.00512 (6)*	0.324 (8)
M29A	0.23525 (3)	0.26475 (3)	0.63900 (4)	0.00512 (6)*	0.768 (10)
M29C	0.23525 (3)	0.26475 (3)	0.63900 (4)	0.00512 (6)*	0.232 (10)
O29A	0.01247 (3)	−0.01247 (3)	−0.38940 (5)	0.00512 (6)*	0.888 (10)
O29C	0.01247 (3)	−0.01247 (3)	−0.38940 (5)	0.00512 (6)*	0.112 (10)
M30A	0.23714 (3)	0.26286 (3)	0.58103 (5)	0.00512 (6)*	0.781 (11)
M30C	0.23714 (3)	0.26286 (3)	0.58103 (5)	0.00512 (6)*	0.219 (11)
O30A	0.01278 (4)	−0.01278 (4)	−0.32991 (6)	0.00512 (6)*	0.908 (11)
O30C	0.01278 (4)	−0.01278 (4)	−0.32991 (6)	0.00512 (6)*	0.092 (11)
M31A	0.23771 (4)	0.23771 (4)	0.66380 (5)	0.00512 (6)*	0.827 (10)
M31C	0.23771 (4)	0.23771 (4)	0.66380 (5)	0.00512 (6)*	0.173 (10)
O31A	0.01254 (3)	0.01254 (3)	−0.41331 (5)	0.00512 (6)*	0.709 (10)
O31C	0.01254 (3)	0.01254 (3)	−0.41331 (5)	0.00512 (6)*	0.291 (10)
M32A	0.2500	0.2500	0.60978 (5)	0.00512 (6)*	0.465 (15)
M32C	0.2500	0.2500	0.60978 (5)	0.00512 (6)*	0.535 (15)
O32A	0.0000	0.0000	−0.36045 (8)	0.00512 (6)*	0.829 (15)
O32C	0.0000	0.0000	−0.36045 (8)	0.00512 (6)*	0.171 (15)
M33A	0.31670 (2)	0.40677 (2)	0.45045 (2)	0.00512 (6)*	0.283 (8)
M33C	0.31670 (2)	0.40677 (2)	0.45045 (2)	0.00512 (6)*	0.717 (8)
O33A	−0.06699 (3)	−0.15666 (3)	−0.19960 (3)	0.00512 (6)*	0.444 (8)
O33C	−0.06699 (3)	−0.15666 (3)	−0.19960 (3)	0.00512 (6)*	0.556 (8)
O34A	−0.10972 (5)	−0.19994 (3)	−0.19994 (3)	0.00512 (6)*	0.771 (9)
O34C	−0.10972 (5)	−0.19994 (3)	−0.19994 (3)	0.00512 (6)*	0.229 (9)
M35A	0.38900 (3)	0.46232 (2)	0.46232 (2)	0.00512 (6)*	0.298 (10)
M35C	0.38900 (3)	0.46232 (2)	0.46232 (2)	0.00512 (6)*	0.702 (10)
O35A	−0.13888 (3)	−0.21324 (2)	−0.21324 (2)	0.00512 (6)*	0.32 (1)
O35C	−0.13888 (3)	−0.21324 (2)	−0.21324 (2)	0.00512 (6)*	0.68 (1)
M36A	0.41318 (4)	0.43840 (4)	0.46299 (4)	0.00512 (6)*	0.855 (8)
M36C	0.41318 (4)	0.43840 (4)	0.46299 (4)	0.00512 (6)*	0.145 (8)
O36A	−0.16344 (4)	−0.18789 (4)	−0.21320 (4)	0.00512 (6)*	0.922 (8)
O36C	−0.16344 (4)	−0.18789 (4)	−0.21320 (4)	0.00512 (6)*	0.078 (8)
M37A	0.43759 (3)	0.43759 (3)	0.48809 (4)	0.00512 (6)*	0.620 (11)
M37C	0.43759 (3)	0.43759 (3)	0.48809 (4)	0.00512 (6)*	0.380 (11)
O37A	−0.18783 (3)	−0.18783 (3)	−0.23740 (4)	0.00512 (6)*	0.64 (1)
O37C	−0.18783 (3)	−0.18783 (3)	−0.23740 (4)	0.00512 (6)*	0.36 (1)
O38A	−0.21276 (4)	−0.21276 (4)	−0.23870 (5)	0.00512 (6)*	0.852 (9)
O38C	−0.21276 (4)	−0.21276 (4)	−0.23870 (5)	0.00512 (6)*	0.148 (9)
M39A	0.48752 (5)	0.48752 (5)	0.48752 (5)	0.00512 (6)*	0.790 (19)
M39C	0.48752 (5)	0.48752 (5)	0.48752 (5)	0.00512 (6)*	0.210 (19)
O39A	−0.23768 (5)	−0.23768 (5)	−0.23768 (5)	0.00512 (6)*	0.67 (2)
O39C	−0.23768 (5)	−0.23768 (5)	−0.23768 (5)	0.00512 (6)*	0.33 (2)
O40A	−0.04656 (4)	−0.13712 (4)	−0.17985 (4)	0.00512 (6)*	0.838 (6)
O40C	−0.04656 (4)	−0.13712 (4)	−0.17985 (4)	0.00512 (6)*	0.162 (6)
A1	0.12822 (4)	0.28127 (4)	0.54827 (4)	0.0052 (2)*
B1	0.12227 (4)	−0.03306 (4)	−0.29980 (4)	0.0052 (2)*
A2	0.12905 (5)	0.15526 (5)	0.26224 (5)	0.0040 (2)*
B2	0.12135 (5)	0.09453 (5)	−0.01244 (5)	0.0040 (2)*
A3	0.12884 (5)	0.12884 (5)	0.28896 (7)	0.0041 (3)*
B3	0.12103 (5)	0.12103 (5)	−0.03869 (7)	0.0041 (3)*
A4	0.12876 (4)	0.15592 (4)	0.52938 (4)	0.0043 (2)*
B4	0.12087 (5)	0.09505 (4)	−0.27943 (4)	0.0043 (2)*
A5	0.12905 (5)	0.26291 (5)	0.42222 (5)	0.0043 (2)*
B5	0.12084 (5)	−0.01276 (5)	−0.17140 (5)	0.0043 (2)*
A6	0.12945 (5)	0.28854 (5)	0.39642 (5)	0.0037 (2)*
B6	0.12112 (5)	−0.03828 (5)	−0.14597 (5)	0.0037 (2)*
A7	0.13005 (4)	0.13005 (4)	0.55407 (6)	0.0001 (3)*
B7	0.11993 (4)	0.11993 (4)	−0.30480 (6)	0.0001 (3)*
A8	0.13856 (7)	0.22830 (5)	0.27170 (5)	0.0054 (3)*
B8	0.11181 (7)	0.02235 (5)	−0.02235 (5)	0.0054 (3)*
A9	0.13891 (6)	0.13891 (6)	0.36109 (6)	0.0053 (5)*
B9	0.11189 (6)	0.11189 (6)	−0.11189 (6)	0.0053 (5)*
A10	0.14524 (4)	0.35476 (4)	0.43467 (6)	0.0053 (3)*
B10	0.10423 (4)	−0.10423 (4)	−0.18691 (6)	0.0053 (3)*
A11	0.14596 (4)	0.30377 (4)	0.48749 (4)	0.0055 (3)*
B11	0.10469 (4)	−0.05155 (4)	−0.23813 (4)	0.0055 (3)*
A12	0.14615 (4)	0.19586 (6)	0.64615 (4)	0.0013 (3)*
B12	0.10423 (4)	0.05476 (6)	−0.39577 (4)	0.0013 (3)*
A13	0.14674 (5)	0.24558 (5)	0.59441 (5)	0.0050 (2)*
B13	0.10362 (5)	0.00433 (5)	−0.34479 (5)	0.0050 (2)*
A14	0.15530 (5)	0.26231 (5)	0.39553 (5)	0.0035 (2)*
B14	0.09454 (5)	−0.01194 (5)	−0.14557 (5)	0.0035 (2)*
A15	0.16323 (4)	0.16323 (4)	0.52068 (6)	0.0020 (3)*
B15	0.08738 (4)	0.08738 (4)	−0.27020 (6)	0.0020 (3)*
A16	0.16386 (5)	0.16386 (5)	0.38836 (7)	0.0062 (3)*
B16	0.08693 (5)	0.08693 (5)	−0.13763 (7)	0.0062 (3)*
A17	0.16450 (4)	0.20195 (4)	0.24557 (4)	0.0049 (3)*
B17	0.08714 (4)	0.04633 (4)	0.00464 (4)	0.0049 (3)*
A18	0.16584 (3)	0.24434 (3)	0.46753 (3)	0.0058 (3)*
B18	0.08797 (3)	0.00475 (3)	−0.22126 (3)	0.0058 (3)*
A19	0.16570 (3)	0.20083 (3)	0.51125 (4)	0.0063 (3)*
B19	0.08798 (3)	0.04544 (3)	−0.26223 (4)	0.0063 (3)*
A20	0.16618 (3)	0.33382 (3)	0.37766 (5)	0.0056 (4)*
B20	0.08682 (3)	−0.08682 (3)	−0.12850 (5)	0.0056 (4)*
A21	0.16894 (7)	0.19734 (5)	0.30266 (5)	0.0065 (3)*
B21	0.08025 (7)	0.05300 (5)	−0.05300 (5)	0.0065 (3)*
A22	0.16905 (7)	0.16905 (7)	0.33095 (7)	0.0065 (6)*
B22	0.08019 (7)	0.08019 (7)	−0.08019 (7)	0.0065 (6)*
A23	0.17010 (4)	0.19674 (5)	0.56910 (5)	0.0061 (2)*
B23	0.08108 (5)	0.05258 (5)	−0.31970 (5)	0.0061 (2)*
A24	0.16915 (5)	0.30321 (5)	0.46414 (5)	0.0072 (3)*
B24	0.07952 (5)	−0.05293 (5)	−0.21305 (5)	0.0072 (3)*
A25	0.16966 (5)	0.33034 (5)	0.43639 (7)	0.0067 (3)*
B25	0.07989 (5)	−0.07989 (5)	−0.18624 (7)	0.0067 (3)*
A26	0.17055 (4)	0.17055 (4)	0.59544 (6)	0.0025 (3)*
B26	0.07991 (4)	0.07991 (4)	−0.34515 (6)	0.0025 (3)*
A27	0.17971 (5)	0.22900 (7)	0.67971 (5)	0.0043 (3)*
B27	0.07092 (5)	0.02129 (7)	−0.42908 (5)	0.0043 (3)*
A28	0.18567 (4)	0.26207 (4)	0.52873 (4)	0.0044 (2)*
B28	0.06583 (4)	−0.01178 (4)	−0.27841 (4)	0.0044 (2)*
A29	0.18551 (5)	0.28705 (5)	0.55345 (4)	0.0046 (2)*
B29	0.06368 (5)	−0.03627 (5)	−0.30325 (5)	0.0046 (2)*
A30	0.19655 (5)	0.19655 (5)	0.59597 (6)	0.0035 (3)*
B30	0.05345 (5)	0.05345 (5)	−0.34557 (6)	0.0035 (3)*
A31	0.19754 (5)	0.30246 (5)	0.43621 (7)	0.0065 (3)*
B31	0.05285 (5)	−0.05285 (5)	−0.18572 (7)	0.0065 (3)*
A32	0.20346 (4)	0.20346 (4)	0.38787 (6)	0.0050 (3)*
B32	0.04798 (4)	0.04798 (4)	−0.13803 (6)	0.0050 (3)*
A33	0.20203 (4)	0.24558 (4)	0.43149 (4)	0.0047 (3)*
B33	0.04631 (4)	0.00423 (4)	−0.17967 (4)	0.0047 (3)*
A34	0.20200 (4)	0.29800 (4)	0.37917 (6)	0.0041 (3)*
B34	0.04605 (4)	−0.04605 (4)	−0.12894 (6)	0.0041 (3)*
A35	0.21164 (7)	0.23781 (5)	0.26219 (5)	0.0032 (3)*
B35	0.03902 (7)	0.01227 (5)	−0.01227 (5)	0.0032 (3)*
A36	0.21113 (5)	0.23733 (4)	0.52911 (4)	0.00239 (19)*
B36	0.03849 (5)	0.01288 (4)	−0.27928 (4)	0.00239 (19)*
A37	0.21108 (4)	0.26252 (4)	0.50389 (4)	0.0030 (2)*
B37	0.03782 (4)	−0.01307 (4)	−0.25399 (4)	0.0030 (2)*
A38	0.21290 (5)	0.28710 (5)	0.58012 (6)	0.0036 (3)*
B38	0.03688 (5)	−0.03688 (5)	−0.32969 (6)	0.0036 (3)*
A39	0.22765 (5)	0.27235 (5)	0.40558 (7)	0.0054 (3)*
B39	0.02185 (5)	−0.02185 (5)	−0.15579 (7)	0.0054 (3)*
A40	0.22951 (5)	0.22951 (5)	0.63003 (7)	0.0035 (3)*
B40	0.02095 (5)	0.02095 (5)	−0.38025 (7)	0.0035 (3)*
A41	0.23700 (4)	0.23700 (4)	0.55465 (6)	0.0031 (3)*
B41	0.01348 (4)	0.01348 (4)	−0.30433 (6)	0.0031 (3)*
A42	0.23797 (4)	0.26203 (4)	0.47792 (6)	0.0036 (3)*
B42	0.01244 (5)	−0.01244 (5)	−0.22745 (6)	0.0036 (3)*
A43	0.26232 (4)	0.39653 (4)	0.42267 (4)	0.0038 (2)*
B43	−0.01276 (4)	−0.14623 (4)	−0.17139 (4)	0.0038 (2)*
A44	0.28857 (6)	0.39597 (4)	0.39597 (4)	0.0031 (3)*
B44	−0.03878 (6)	−0.14508 (4)	−0.14508 (4)	0.0031 (3)*
A45	0.29650 (5)	0.38776 (5)	0.42997 (5)	0.0047 (5)*
A46	0.33027 (7)	0.43568 (5)	0.43568 (5)	0.0064 (3)*
B46	−0.08011 (7)	−0.18539 (5)	−0.18539 (5)	0.0064 (3)*
A47	0.33578 (4)	0.37931 (5)	0.43142 (4)	0.0056 (2)*
B47	−0.08684 (4)	−0.12915 (5)	−0.17996 (4)	0.0056 (2)*
A48	0.33719 (4)	0.38700 (4)	0.47043 (4)	0.00079 (19)*
B48	−0.08686 (4)	−0.13761 (4)	−0.22019 (4)	0.00079 (19)*
A49	0.34270 (9)	0.38387 (6)	0.38387 (6)	0.0265 (6)
B49	−0.09375 (9)	−0.13302 (6)	−0.13302 (6)	0.0265 (6)
A50	0.36149 (7)	0.40584 (5)	0.40584 (5)	0.0048 (3)*
B50	−0.11102 (7)	−0.15532 (5)	−0.15532 (5)	0.0048 (3)*
A51	0.37124 (4)	0.39530 (4)	0.47837 (5)	0.0033 (2)*
B51	−0.12122 (4)	−0.14596 (4)	−0.22813 (4)	0.0033 (2)*
A52	0.38031 (4)	0.42963 (5)	0.47087 (4)	0.0029 (2)*
B52	−0.12978 (4)	−0.17987 (5)	−0.22130 (4)	0.0029 (2)*
A53	0.38819 (5)	0.42921 (4)	0.42921 (4)	0.0043 (4)*
B53	−0.13840 (5)	−0.18154 (4)	−0.18154 (4)	0.0043 (4)*
A54	0.13277 (13)	0.23043 (10)	0.53853 (10)	0.0550 (8)
B54	0.11528 (13)	0.01967 (10)	−0.28727 (10)	0.0550 (8)
A55	0.13523 (10)	0.27211 (8)	0.49695 (9)	0.0386 (6)
B55	0.11490 (10)	−0.02075 (9)	−0.24831 (9)	0.0386 (6)
A56	0.13497 (9)	0.36503 (9)	0.40588 (10)	0.0329 (7)
B56	0.11485 (9)	−0.11485 (9)	−0.15365 (10)	0.0329 (7)
A60	0.14512 (5)	0.22137 (5)	0.56775 (4)	0.0131 (3)*
B60	0.10392 (5)	0.02922 (5)	−0.32060 (4)	0.0131 (3)*
A57O	0.13900 (5)	0.13900 (5)	0.40483 (7)	0.00512 (6)*	0.763 (14)
B57O	0.11293 (6)	0.11293 (6)	−0.15889 (9)	0.00512 (6)*	0.615 (14)
A58O	0.13771 (8)	0.22712 (5)	0.22712 (5)	0.00512 (6)*	0.678 (16)
B58O	0.10882 (10)	0.02119 (7)	0.02119 (7)	0.00512 (6)*	0.554 (15)
A61	0.15373 (6)	0.25039 (9)	0.51833 (8)	0.0291 (4)
B61	0.09576 (6)	0.00034 (9)	−0.26788 (8)	0.0291 (4)
A62	0.15749 (13)	0.2500	0.2500	0.0420 (13)
B62	0.09422 (13)	0.0000	0.0000	0.0420 (13)
A63	0.20957 (7)	0.25002 (9)	0.38375 (8)	0.0314 (5)
B63	0.04014 (7)	−0.00091 (9)	−0.13296 (9)	0.0314 (5)
A64O	0.22684 (5)	0.22684 (5)	0.40413 (8)	0.00512 (6)*	0.691 (16)
B64O	0.02152 (7)	0.02152 (7)	−0.15700 (9)	0.00512 (6)*	0.589 (17)
A65	0.2500	0.2500	0.42510 (10)	0.0223 (8)
B65	0.0000	0.0000	−0.17283 (10)	0.0223 (8)
A66	0.38449 (12)	0.38449 (12)	0.42365 (9)	0.0431 (9)
B66	−0.13492 (12)	−0.13492 (12)	−0.17328 (9)	0.0431 (9)
B67O	−0.15600 (5)	−0.15600 (5)	−0.15600 (5)	0.00512 (6)*	0.81 (2)
A68	0.46242 (4)	0.46242 (4)	0.48745 (6)	0.0022 (7)*
A69	0.35978 (6)	0.44929 (4)	0.44929 (4)	0.0047 (7)*
A70	0.20376 (5)	0.20376 (5)	0.25358 (7)	0.0040 (7)*
A71	0.20351 (4)	0.20351 (4)	0.52064 (6)	0.0014 (6)*
A72	0.16270 (4)	0.16270 (4)	0.25286 (6)	0.0022 (7)*
A73	0.16288 (5)	0.29644 (5)	0.38717 (5)	0.0024 (5)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
T1	0.00258 (5)	0.00209 (8)	0.00258 (5)	0.00002 (5)	−0.00024 (6)	0.00002 (5)
U1	0.00258 (5)	0.00209 (8)	0.00258 (5)	0.00002 (5)	−0.00024 (6)	0.00002 (5)
T2	0.00299 (5)	0.00299 (5)	0.00502 (9)	0.00124 (7)	0.00172 (5)	0.00172 (5)
U2	0.00299 (5)	0.00299 (5)	0.00502 (9)	0.00124 (7)	0.00172 (5)	0.00172 (5)
T3	0.00276 (6)	0.00403 (6)	0.00239 (6)	0.00130 (5)	0.00088 (5)	0.00111 (5)
U3	0.00276 (6)	0.00403 (6)	0.00239 (6)	0.00130 (5)	0.00088 (5)	0.00111 (5)
T4	0.00274 (6)	0.00407 (6)	0.00250 (6)	−0.00127 (5)	−0.00102 (5)	0.00119 (5)
U4	0.00274 (6)	0.00407 (6)	0.00250 (6)	−0.00127 (5)	−0.00102 (5)	0.00119 (5)
T5	0.00236 (6)	0.00233 (6)	0.00252 (6)	−0.00085 (5)	−0.00060 (5)	0.00049 (5)
U5	0.00236 (6)	0.00233 (6)	0.00252 (6)	−0.00085 (5)	−0.00060 (5)	0.00049 (5)
T6	0.00220 (5)	0.00220 (5)	0.00242 (8)	0.00082 (7)	0.00053 (5)	0.00053 (5)
U6	0.00220 (5)	0.00220 (5)	0.00242 (8)	0.00082 (7)	0.00053 (5)	0.00053 (5)
T7	0.00235 (6)	0.00282 (6)	0.00261 (6)	−0.00071 (5)	−0.00097 (5)	0.00084 (5)
U7	0.00235 (6)	0.00282 (6)	0.00261 (6)	−0.00071 (5)	−0.00097 (5)	0.00084 (5)
T8	0.00186 (6)	0.00186 (6)	0.00186 (6)	−0.00048 (6)	−0.00048 (6)	−0.00048 (6)
U8	0.00186 (6)	0.00186 (6)	0.00186 (6)	−0.00048 (6)	−0.00048 (6)	−0.00048 (6)
T9	0.00205 (6)	0.00333 (6)	0.00226 (6)	0.00014 (5)	−0.00030 (5)	−0.00087 (5)
U9	0.00205 (6)	0.00333 (6)	0.00226 (6)	0.00014 (5)	−0.00030 (5)	−0.00087 (5)
T10	0.00192 (6)	0.00301 (6)	0.00326 (6)	0.00003 (5)	0.00008 (5)	−0.00139 (5)
U10	0.00192 (6)	0.00301 (6)	0.00326 (6)	0.00003 (5)	0.00008 (5)	−0.00139 (5)
T11	0.00182 (5)	0.00182 (5)	0.00182 (8)	−0.00002 (6)	0.00001 (5)	0.00001 (5)
U11	0.00182 (5)	0.00182 (5)	0.00182 (8)	−0.00002 (6)	0.00001 (5)	0.00001 (5)
T12	0.00181 (6)	0.00191 (6)	0.00166 (6)	−0.00006 (5)	0.00003 (5)	0.00002 (5)
U12	0.00181 (6)	0.00191 (6)	0.00166 (6)	−0.00006 (5)	0.00003 (5)	0.00002 (5)
T13	0.00174 (5)	0.00174 (5)	0.00171 (8)	0.00009 (6)	0.00003 (5)	0.00003 (5)
U13	0.00174 (5)	0.00174 (5)	0.00171 (8)	0.00009 (6)	0.00003 (5)	0.00003 (5)
T14	0.00319 (5)	0.00319 (5)	0.00324 (8)	0.00027 (7)	0.00068 (5)	0.00068 (5)
U14	0.00319 (5)	0.00319 (5)	0.00324 (8)	0.00027 (7)	0.00068 (5)	0.00068 (5)
T15	0.00247 (6)	0.00182 (6)	0.00246 (6)	0.00059 (5)	0.00032 (5)	0.00057 (5)
U15	0.00247 (6)	0.00182 (6)	0.00246 (6)	0.00059 (5)	0.00032 (5)	0.00057 (5)
T16	0.00236 (5)	0.00236 (5)	0.00185 (8)	0.00027 (6)	0.00041 (5)	0.00041 (5)
U16	0.00236 (5)	0.00236 (5)	0.00185 (8)	0.00027 (6)	0.00041 (5)	0.00041 (5)
T17	0.00309 (6)	0.00638 (6)	0.00442 (6)	0.00135 (5)	−0.00039 (5)	−0.00295 (5)
U17	0.00309 (6)	0.00638 (6)	0.00442 (6)	0.00135 (5)	−0.00039 (5)	−0.00295 (5)
T18	0.00334 (6)	0.00452 (6)	0.00654 (7)	−0.00043 (5)	0.00168 (5)	−0.00280 (5)
U18	0.00334 (6)	0.00452 (6)	0.00654 (7)	−0.00043 (5)	0.00168 (5)	−0.00280 (5)
T19	0.00409 (6)	0.00949 (7)	0.00456 (6)	0.00266 (5)	−0.00104 (5)	−0.00368 (5)
U19	0.00409 (6)	0.00949 (7)	0.00456 (6)	0.00266 (5)	−0.00104 (5)	−0.00368 (5)
T20	0.00305 (6)	0.00228 (6)	0.00211 (6)	−0.00002 (5)	−0.00006 (5)	0.00033 (5)
U20	0.00305 (6)	0.00228 (6)	0.00211 (6)	−0.00002 (5)	−0.00006 (5)	0.00033 (5)
T21	0.00371 (6)	0.00444 (6)	0.00310 (6)	0.00203 (5)	−0.00018 (5)	−0.00089 (5)
U21	0.00371 (6)	0.00444 (6)	0.00310 (6)	0.00203 (5)	−0.00018 (5)	−0.00089 (5)
T22	0.00370 (6)	0.00340 (6)	0.00428 (6)	0.00002 (5)	0.00193 (5)	−0.00077 (5)
U22	0.00370 (6)	0.00340 (6)	0.00428 (6)	0.00002 (5)	0.00193 (5)	−0.00077 (5)
T23	0.00451 (5)	0.00451 (5)	0.00205 (8)	−0.00119 (7)	0.00066 (5)	0.00066 (5)
U23	0.00451 (5)	0.00451 (5)	0.00205 (8)	−0.00119 (7)	0.00066 (5)	0.00066 (5)
T24	0.00199 (5)	0.00199 (5)	0.00197 (8)	0.00028 (6)	0.00019 (5)	0.00019 (5)
U24	0.00199 (5)	0.00199 (5)	0.00197 (8)	0.00028 (6)	0.00019 (5)	0.00019 (5)
T25	0.00207 (6)	0.00188 (6)	0.00192 (6)	−0.00047 (5)	−0.00001 (5)	−0.00014 (5)
U25	0.00207 (6)	0.00188 (6)	0.00192 (6)	−0.00047 (5)	−0.00001 (5)	−0.00014 (5)
T26	0.00215 (6)	0.00215 (6)	0.00215 (6)	−0.00047 (6)	−0.00047 (6)	−0.00047 (6)
U26	0.00215 (6)	0.00215 (6)	0.00215 (6)	−0.00047 (6)	−0.00047 (6)	−0.00047 (6)
T27	0.00199 (5)	0.00199 (5)	0.00189 (8)	−0.00003 (6)	0.00005 (5)	0.00005 (5)
U27	0.00199 (5)	0.00199 (5)	0.00189 (8)	−0.00003 (6)	0.00005 (5)	0.00005 (5)
T28	0.00209 (8)	0.00202 (5)	0.00202 (5)	−0.00021 (5)	−0.00021 (5)	0.00015 (6)
U28	0.00209 (8)	0.00202 (5)	0.00202 (5)	−0.00021 (5)	−0.00021 (5)	0.00015 (6)
T29	0.00185 (6)	0.00185 (6)	0.00204 (6)	−0.00017 (5)	−0.00018 (5)	0.00017 (5)
U29	0.00185 (6)	0.00185 (6)	0.00204 (6)	−0.00017 (5)	−0.00018 (5)	0.00017 (5)
T30	0.00174 (6)	0.00174 (6)	0.00174 (6)	0.00013 (6)	0.00013 (6)	0.00013 (6)
U30	0.00174 (6)	0.00174 (6)	0.00174 (6)	0.00013 (6)	0.00013 (6)	0.00013 (6)
T31	0.00751 (6)	0.00524 (6)	0.00248 (6)	0.00380 (5)	0.00105 (5)	0.00028 (5)
U31	0.00751 (6)	0.00524 (6)	0.00248 (6)	0.00380 (5)	0.00105 (5)	0.00028 (5)
T32	0.01042 (7)	0.00267 (6)	0.00542 (6)	0.00164 (5)	0.00471 (5)	0.00073 (5)
U32	0.01042 (7)	0.00267 (6)	0.00542 (6)	0.00164 (5)	0.00471 (5)	0.00073 (5)
T33	0.00188 (8)	0.00243 (5)	0.00243 (5)	0.00059 (5)	−0.00059 (5)	−0.00034 (7)
U33	0.00188 (8)	0.00243 (5)	0.00243 (5)	0.00059 (5)	−0.00059 (5)	−0.00034 (7)
T34	0.00173 (6)	0.00258 (6)	0.00204 (6)	0.00011 (5)	−0.00046 (5)	−0.00016 (5)
U34	0.00173 (6)	0.00258 (6)	0.00204 (6)	0.00011 (5)	−0.00046 (5)	−0.00016 (5)
T35	0.00332 (6)	0.00200 (6)	0.00275 (6)	0.00024 (5)	0.00107 (5)	0.00035 (5)
U35	0.00332 (6)	0.00200 (6)	0.00275 (6)	0.00024 (5)	0.00107 (5)	0.00035 (5)
T36	0.00348 (5)	0.00348 (5)	0.00205 (8)	0.00186 (7)	0.00007 (5)	−0.00007 (5)
U36	0.00348 (5)	0.00348 (5)	0.00205 (8)	0.00186 (7)	0.00007 (5)	−0.00007 (5)
T37	0.00448 (6)	0.00298 (6)	0.00272 (6)	0.00153 (5)	−0.00142 (5)	−0.00117 (5)
U37	0.00448 (6)	0.00298 (6)	0.00272 (6)	0.00153 (5)	−0.00142 (5)	−0.00117 (5)
T38	0.00146 (5)	0.00146 (5)	0.00148 (8)	0.00012 (6)	−0.00004 (4)	−0.00004 (4)
U38	0.00146 (5)	0.00146 (5)	0.00148 (8)	0.00012 (6)	−0.00004 (4)	−0.00004 (4)
T39	0.00244 (5)	0.00244 (5)	0.00250 (8)	0.00000 (7)	−0.00018 (5)	−0.00018 (5)
U39	0.00244 (5)	0.00244 (5)	0.00250 (8)	0.00000 (7)	−0.00018 (5)	−0.00018 (5)
T40	0.00145 (6)	0.00145 (6)	0.00145 (6)	−0.00015 (6)	−0.00015 (6)	−0.00015 (6)
U40	0.00145 (6)	0.00145 (6)	0.00145 (6)	−0.00015 (6)	−0.00015 (6)	−0.00015 (6)
T41	0.00213 (6)	0.00178 (6)	0.00189 (6)	−0.00006 (5)	−0.00026 (5)	0.00026 (5)
U41	0.00213 (6)	0.00178 (6)	0.00189 (6)	−0.00006 (5)	−0.00026 (5)	0.00026 (5)
T42	0.00464 (8)	0.00298 (5)	0.00298 (5)	−0.00169 (5)	−0.00169 (5)	0.00134 (7)
U42	0.00464 (8)	0.00298 (5)	0.00298 (5)	−0.00169 (5)	−0.00169 (5)	0.00134 (7)
T43	0.00205 (6)	0.00286 (6)	0.00279 (6)	0.00060 (5)	0.00044 (5)	0.00054 (5)
U43	0.00205 (6)	0.00286 (6)	0.00279 (6)	0.00060 (5)	0.00044 (5)	0.00054 (5)
T44	0.00239 (6)	0.00239 (6)	0.00239 (6)	−0.00028 (6)	−0.00028 (6)	−0.00028 (6)
U44	0.00239 (6)	0.00239 (6)	0.00239 (6)	−0.00028 (6)	−0.00028 (6)	−0.00028 (6)
T45	0.00214 (6)	0.00215 (6)	0.00209 (6)	−0.00031 (5)	0.00018 (5)	−0.00005 (5)
U45	0.00214 (6)	0.00215 (6)	0.00209 (6)	−0.00031 (5)	0.00018 (5)	−0.00005 (5)
T46	0.00219 (6)	0.00180 (6)	0.00227 (6)	−0.00014 (5)	0.00071 (5)	0.00007 (5)
U46	0.00219 (6)	0.00180 (6)	0.00227 (6)	−0.00014 (5)	0.00071 (5)	0.00007 (5)
T47	0.00242 (5)	0.00242 (5)	0.00189 (8)	0.00091 (6)	−0.00001 (5)	0.00001 (5)
U47	0.00242 (5)	0.00242 (5)	0.00189 (8)	0.00091 (6)	−0.00001 (5)	0.00001 (5)
T48	0.00204 (5)	0.00204 (5)	0.00199 (8)	0.00004 (6)	−0.00002 (5)	−0.00002 (5)
U48	0.00204 (5)	0.00204 (5)	0.00199 (8)	0.00004 (6)	−0.00002 (5)	−0.00002 (5)
T49	0.00244 (5)	0.00244 (5)	0.00281 (8)	−0.00024 (7)	−0.00003 (5)	0.00003 (5)
U49	0.00244 (5)	0.00244 (5)	0.00281 (8)	−0.00024 (7)	−0.00003 (5)	0.00003 (5)
T50	0.00473 (5)	0.00473 (5)	0.00262 (8)	−0.00135 (7)	−0.00055 (5)	−0.00055 (5)
U50	0.00473 (5)	0.00473 (5)	0.00262 (8)	−0.00135 (7)	−0.00055 (5)	−0.00055 (5)
T51	0.00204 (6)	0.00204 (6)	0.00204 (6)	0.00028 (6)	−0.00028 (6)	−0.00028 (6)
U51	0.00204 (6)	0.00204 (6)	0.00204 (6)	0.00028 (6)	−0.00028 (6)	−0.00028 (6)
T52	0.00231 (5)	0.00231 (5)	0.00232 (8)	0.00003 (6)	−0.00011 (5)	−0.00011 (5)
U52	0.00231 (5)	0.00231 (5)	0.00232 (8)	0.00003 (6)	−0.00011 (5)	−0.00011 (5)
T53	0.00260 (6)	0.00250 (6)	0.00276 (6)	0.00054 (5)	0.00010 (5)	0.00026 (5)
U53	0.00260 (6)	0.00250 (6)	0.00276 (6)	0.00054 (5)	0.00010 (5)	0.00026 (5)
T54	0.00272 (5)	0.00272 (5)	0.00195 (8)	−0.00047 (6)	0.00051 (5)	−0.00051 (5)
U54	0.00272 (5)	0.00272 (5)	0.00195 (8)	−0.00047 (6)	0.00051 (5)	−0.00051 (5)
T55	0.00180 (6)	0.00180 (6)	0.00180 (6)	0.00003 (6)	0.00003 (6)	0.00003 (6)
U55	0.00180 (6)	0.00180 (6)	0.00180 (6)	0.00003 (6)	0.00003 (6)	0.00003 (6)
T56	0.00185 (5)	0.00185 (5)	0.00156 (8)	−0.00003 (6)	−0.00009 (4)	−0.00009 (4)
U56	0.00185 (5)	0.00185 (5)	0.00156 (8)	−0.00003 (6)	−0.00009 (4)	−0.00009 (4)
T57	0.00256 (6)	0.00256 (6)	0.00256 (6)	−0.00002 (7)	−0.00002 (7)	−0.00002 (7)
U57	0.00256 (6)	0.00256 (6)	0.00256 (6)	−0.00002 (7)	−0.00002 (7)	−0.00002 (7)
T58	0.00375 (5)	0.00375 (5)	0.00281 (8)	−0.00005 (7)	−0.00101 (5)	−0.00101 (5)
U58	0.00375 (5)	0.00375 (5)	0.00281 (8)	−0.00005 (7)	−0.00101 (5)	−0.00101 (5)
T59	0.00155 (8)	0.00172 (5)	0.00172 (5)	−0.00007 (5)	−0.00007 (5)	0.00002 (6)
U59	0.00155 (8)	0.00172 (5)	0.00172 (5)	−0.00007 (5)	−0.00007 (5)	0.00002 (6)
T60	0.00188 (5)	0.00188 (5)	0.00171 (8)	−0.00011 (6)	−0.00017 (4)	0.00017 (4)
U60	0.00188 (5)	0.00188 (5)	0.00171 (8)	−0.00011 (6)	−0.00017 (4)	0.00017 (4)
T61	0.00254 (5)	0.00254 (5)	0.00392 (8)	0.00087 (7)	−0.00118 (5)	−0.00118 (5)
U61	0.00254 (5)	0.00254 (5)	0.00392 (8)	0.00087 (7)	−0.00118 (5)	−0.00118 (5)
T62	0.00229 (12)	0.00229 (12)	0.00229 (12)	0.000	0.000	0.000
U62	0.00229 (12)	0.00229 (12)	0.00229 (12)	0.000	0.000	0.000
T63	0.00186 (7)	0.00186 (7)	0.00180 (11)	0.00002 (9)	0.000	0.000
U63	0.00186 (7)	0.00186 (7)	0.00180 (11)	0.00002 (9)	0.000	0.000
T64	0.00229 (7)	0.00229 (7)	0.00195 (11)	0.00023 (9)	0.000	0.000
U64	0.00229 (7)	0.00229 (7)	0.00195 (11)	0.00023 (9)	0.000	0.000
T65	0.00197 (7)	0.00197 (7)	0.00163 (11)	−0.00008 (9)	0.000	0.000
U65	0.00197 (7)	0.00197 (7)	0.00163 (11)	−0.00008 (9)	0.000	0.000
T66	0.00226 (8)	0.00223 (5)	0.00223 (5)	0.00011 (5)	0.00011 (5)	0.00002 (6)
U66	0.00226 (8)	0.00223 (5)	0.00223 (5)	0.00011 (5)	0.00011 (5)	0.00002 (6)
T67	0.00256 (8)	0.00197 (5)	0.00197 (5)	−0.00014 (5)	−0.00014 (5)	0.00012 (6)
U67	0.00256 (8)	0.00197 (5)	0.00197 (5)	−0.00014 (5)	−0.00014 (5)	0.00012 (6)
T68	0.00180 (8)	0.00279 (5)	0.00279 (5)	0.00045 (5)	0.00045 (5)	0.00034 (6)
U68	0.00180 (8)	0.00279 (5)	0.00279 (5)	0.00045 (5)	0.00045 (5)	0.00034 (6)
T69	0.00274 (6)	0.00257 (6)	0.00199 (6)	−0.00045 (5)	0.00046 (5)	−0.00032 (5)
U69	0.00274 (6)	0.00257 (6)	0.00199 (6)	−0.00045 (5)	0.00046 (5)	−0.00032 (5)
T70	0.00220 (6)	0.00220 (6)	0.00220 (6)	0.00041 (6)	0.00041 (6)	0.00041 (6)
U70	0.00220 (6)	0.00220 (6)	0.00220 (6)	0.00041 (6)	0.00041 (6)	0.00041 (6)
T71	0.00266 (5)	0.00266 (5)	0.00409 (8)	0.00102 (6)	0.00142 (5)	0.00142 (5)
U71	0.00266 (5)	0.00266 (5)	0.00409 (8)	0.00102 (6)	0.00142 (5)	0.00142 (5)
T72	0.00201 (5)	0.00201 (5)	0.00187 (8)	0.00001 (6)	0.00004 (5)	0.00004 (5)
U72	0.00201 (5)	0.00201 (5)	0.00187 (8)	0.00001 (6)	0.00004 (5)	0.00004 (5)
T73	0.00156 (8)	0.00271 (5)	0.00271 (5)	0.00009 (5)	0.00009 (5)	0.00002 (7)
U73	0.00156 (8)	0.00271 (5)	0.00271 (5)	0.00009 (5)	0.00009 (5)	0.00002 (7)
T74	0.00203 (6)	0.00203 (6)	0.00203 (6)	0.00018 (6)	0.00018 (6)	0.00018 (6)
U74	0.00203 (6)	0.00203 (6)	0.00203 (6)	0.00018 (6)	0.00018 (6)	0.00018 (6)
T75	0.00163 (6)	0.00163 (6)	0.00163 (6)	0.00007 (6)	0.00007 (6)	0.00007 (6)
U75	0.00163 (6)	0.00163 (6)	0.00163 (6)	0.00007 (6)	0.00007 (6)	0.00007 (6)
A49	0.0099 (10)	0.0348 (9)	0.0348 (9)	0.0011 (5)	0.0011 (5)	−0.0280 (11)
B49	0.0099 (10)	0.0348 (9)	0.0348 (9)	0.0011 (5)	0.0011 (5)	−0.0280 (11)
A54	0.087 (2)	0.0406 (13)	0.0375 (14)	0.0097 (14)	0.0351 (14)	−0.0054 (10)
B54	0.087 (2)	0.0406 (13)	0.0375 (14)	0.0097 (14)	0.0351 (14)	−0.0054 (10)
A55	0.0534 (13)	0.0307 (12)	0.0318 (12)	0.0226 (10)	−0.0123 (10)	−0.0112 (9)
B55	0.0534 (13)	0.0307 (12)	0.0318 (12)	0.0226 (10)	−0.0123 (10)	−0.0112 (9)
A56	0.0410 (10)	0.0410 (10)	0.0168 (15)	0.0003 (12)	0.0143 (9)	−0.0143 (9)
B56	0.0410 (10)	0.0410 (10)	0.0168 (15)	0.0003 (12)	0.0143 (9)	−0.0143 (9)
A61	0.0112 (7)	0.0394 (11)	0.0366 (10)	0.0049 (7)	0.0027 (7)	−0.0228 (8)
B61	0.0112 (7)	0.0394 (11)	0.0366 (10)	0.0049 (7)	0.0027 (7)	−0.0228 (8)
A62	0.0096 (17)	0.058 (2)	0.058 (2)	0.000	0.000	0.051 (2)
B62	0.0096 (17)	0.058 (2)	0.058 (2)	0.000	0.000	0.051 (2)
A63	0.0103 (7)	0.0400 (11)	0.0440 (11)	0.0036 (7)	−0.0038 (7)	−0.0345 (10)
B63	0.0103 (7)	0.0400 (11)	0.0440 (11)	0.0036 (7)	−0.0038 (7)	−0.0345 (10)
A65	0.0324 (11)	0.0324 (11)	0.0020 (16)	0.0219 (14)	0.000	0.000
B65	0.0324 (11)	0.0324 (11)	0.0020 (16)	0.0219 (14)	0.000	0.000
A66	0.0596 (14)	0.0596 (14)	0.0101 (10)	0.0540 (17)	−0.0106 (10)	−0.0106 (10)
B66	0.0596 (14)	0.0596 (14)	0.0101 (10)	0.0540 (17)	−0.0106 (10)	−0.0106 (10)

Experimental details

	(at19)	(act45)	(act71)
Crystal data
Chemical formula	Al_282.23Ta_161.77	Al_3339.80Cu_231.95Ta₂₃₃₆	Al_12827.56Cu_1244.05Ta₉₀₆₃
M_r	36886.85	527545.12	2065084.38
Crystal system, space group	Cubic, F43m	Cubic, F43m	Cubic, F43m
Temperature (K)	293	293	293
a (Å)	19.1663 (1)	45.376 (1)	71.490 (4)
V (Å³)	7040.68 (6)	93428 (4)	365372 (35)
Z	1	1	1
Radiation type	Mo Kα	Synchrotron, λ = 0.69260 Å	Synchrotron, λ = 0.70850 Å
µ (mm⁻¹)	63.41	70.11	70.04
Crystal size (mm)	0.04 × 0.02 × 0.02	0.03 × 0.02 × 0.02	0.01 × 0.01 × 0.01

Data collection
Diffractometer	Goniometer Xcalibur, detector: Onyx CCD diffractometer	MAR345 image plate diffractometer	PILATUS 6M pixel detector diffractometer
Absorption correction	Multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	Multi-scan XDS (Kabsch, 1993)	Multi-scan XDS (Kabsch, 1993)
T_min, T_max	0.186, 0.364	0.273, 0.419	0.541, 0.721
No. of measured, independent and observed [I > 2σ(I)] reflections	33911, 5264, 3661	157953, 12010, 11816	1759829, 48023, 47991
R_int	0.056	0.057	0.042
(sin θ/λ)_max (Å⁻¹)	1.298	0.694	0.715

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.038, 0.084, 0.90	0.019, 0.046, 1.08	0.024, 0.061, 1.12
No. of reflections	5264	12010	48023
No. of parameters	62	520	1393
	w = 1/[σ²(F_o²) + (0.0426P)²] where P = (F_o² + 2F_c²)/3	w = 1/[σ²(F_o²) + (0.0206P)² + 3145.467P] where P = (F_o² + 2F_c²)/3	w = 1/[σ²(F_o²) + (0.0187P)² + 32396.1992P] where P = (F_o² + 2F_c²)/3
Δρ_max, Δρ_min (e Å⁻³)	9.80, −10.35	4.34, −2.79	6.77, −4.39
Absolute structure	Flack H D (1983), Acta Cryst. A39, 876-881, 2374 Friedel pairs	Flack H D (1983), Acta Cryst. A39, 876-881, 5798 Friedel pairs	Flack H D (1983), Acta Cryst. A39, 876-881
Absolute structure parameter	0.548 (17)	0.376 (5)	0.499 (6)

Computer programs: CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10), CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10), XDS (Kabsch, 1993), SUPERFLIP (Palatinus & Chapuis, 2007), SHELXL97 (Sheldrick, 1997).

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