Copper deficiency in UCu5−xSn [x = 0.37 (1)]

Bobev, S.; Bauer, E.D.; Sarrao, J.L.

doi:10.1107/S1600536806011159

Copper deficiency in UCu_5−xSn [x = 0.37 (1)]

The ternary intermetallic title compound, known hitherto as UCu₅Sn (uranium pentacopper stannide), crystallizes with the hexagonal CeNi₅Sn structure type, and it has been presumed to be a fully stoichiometric phase, devoid of any disorder. However, the present single-crystal X-ray diffraction studies at 120 K, carried out with crystals grown from an Sn flux, suggest the existence of a previously unnoticed phase width of the title compound UCu_5−xSn. All the atoms occupy special positions: U ( $\overline{6}$ m2, $\overline{3}$ m.), Sn (3m.) and Cu (.m., 3m., and two positions with $\overline{6}$ m2).

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806011159/wm2010sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806011159/wm2010Isup2.hkl Contains datablock I

checkCIF report

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (n-Cu) = 0.003 Å
Disorder in main residue
R factor = 0.029
wR factor = 0.079
Data-to-parameter ratio = 10.6

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      39.00 Perc.

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      24.00 Perc.
PLAT701_ALERT_1_C Bond    Calc   2.8787(3), Rep 2.87836(17), Dev..       1.13 Sigma
              U1   -CU3     1.555  13.666
PLAT701_ALERT_1_C Bond    Calc   2.8787(3), Rep 2.87836(17), Dev..       1.13 Sigma
              CU3  -U1      1.555  13.666

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

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

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: XP in SHELXTL; software used to prepare material for publication: SHELXTL.

uranium pentacopper stannide top

Crystal data top

UCu_4.63Sn	D_x = 9.881 Mg m⁻³
M_r = 650.59	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P6₃/mmc	Cell parameters from 3213 reflections
Hall symbol: -P 6c 2c	θ = 2–28°
a = 4.9855 (3) Å	µ = 64.36 mm⁻¹
c = 20.317 (2) Å	T = 120 K
V = 437.32 (6) Å³	Irregular, grey
Z = 4	0.10 × 0.05 × 0.04 mm
F(000) = 1105

Data collection top

Bruker SMART APEX diffractometer	254 independent reflections
Radiation source: fine-focus sealed tube	225 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.046
Detector resolution: 8.3 pixels mm^-1	θ_max = 28.2°, θ_min = 2.0°
ω scans	h = −6→6
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	k = −6→6
T_min = 0.027, T_max = 0.076	l = −23→27
3213 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.029	w = 1/[σ²(F_o²) + (0.0559P)² + 0.4422P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.079	(Δ/σ)_max < 0.001
S = 1.17	Δρ_max = 2.82 e Å⁻³
254 reflections	Δρ_min = −2.07 e Å⁻³
24 parameters	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0068 (8)

Special details top

Experimental. Data collection is performed with four batch runs at φ = 0.00 ° (450 frames), at φ = 90.00 ° (450 frames), at φ = 180.00 ° (450 frames), and at φ = 270.00 (450 frames). Frame width = 0.40 \& in ω. Data are merged, corrected for decay, and treated with multi-scan absorption corrections.

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)
U1	0.3333	0.6667	0.7500	0.0161 (4)
U2	0.0000	0.0000	0.0000	0.0146 (4)
Sn	0.3333	0.6667	0.58458 (7)	0.0164 (4)
Cu1	0.16600 (19)	0.3320 (4)	0.14724 (7)	0.0137 (6)	0.896 (8)
Cu2	0.3333	0.6667	0.04440 (11)	0.0154 (5)
Cu3	0.3333	0.6667	0.2500	0.0105 (12)	0.879 (18)
Cu4	0.0000	0.0000	0.2500	0.0174 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
U1	0.0157 (4)	0.0157 (4)	0.0169 (6)	0.0078 (2)	0.000	0.000
U2	0.0140 (4)	0.0140 (4)	0.0159 (5)	0.0070 (2)	0.000	0.000
Sn	0.0167 (5)	0.0167 (5)	0.0158 (6)	0.0083 (2)	0.000	0.000
Cu1	0.0136 (7)	0.0131 (8)	0.0141 (8)	0.0066 (4)	0.0005 (3)	0.0010 (6)
Cu2	0.0158 (7)	0.0158 (7)	0.0144 (10)	0.0079 (4)	0.000	0.000
Cu3	0.0108 (14)	0.0108 (14)	0.0100 (17)	0.0054 (7)	0.000	0.000
Cu4	0.0167 (10)	0.0167 (10)	0.0186 (15)	0.0084 (5)	0.000	0.000

Geometric parameters (Å, º) top

U1—Cu3ⁱ	2.8784 (2)	Cu1—Cu1^xxv	2.503 (3)
U1—Cu4ⁱⁱ	2.8784 (2)	Cu1—Cu1^xxvi	2.503 (3)
U1—Cu4ⁱ	2.8784 (2)	Cu1—Cu4	2.5324 (14)
U1—Cu4ⁱⁱⁱ	2.8784 (2)	Cu1—Cu3	2.5390 (15)
U1—Cu3^iv	2.8784 (2)	Cu1—Cu2	2.540 (2)
U1—Cu3ⁱⁱ	2.8784 (2)	Cu1—Sn^xxvii	2.7990 (10)
U1—Cu1^v	3.2516 (9)	Cu1—Sn^xxviii	2.7991 (10)
U1—Cu1^vi	3.2516 (9)	Cu1—U1ⁱ	3.2515 (9)
U1—Cu1^vii	3.2516 (9)	Cu1—U1ⁱⁱ	3.2515 (9)
U1—Cu1^viii	3.2516 (9)	Cu2—Cu1^xxvi	2.540 (2)
U1—Cu1ⁱⁱ	3.2516 (9)	Cu2—Cu1^xxv	2.540 (2)
U1—Cu1^ix	3.2516 (9)	Cu2—Sn^xix	2.620 (3)
U2—Cu2^x	3.0164 (7)	Cu2—Sn^xxvii	2.9919 (8)
U2—Cu2^xi	3.0164 (7)	Cu2—Sn^xxix	2.9919 (8)
U2—Cu2^xii	3.0164 (7)	Cu2—Sn^xxviii	2.9919 (8)
U2—Cu2	3.0164 (7)	Cu2—U2^xxx	3.0164 (7)
U2—Cu2^xiii	3.0164 (7)	Cu2—U2^xxxi	3.0164 (7)
U2—Cu2^xiv	3.0164 (7)	Cu3—Cu1^xxxii	2.5390 (15)
U2—Cu1^x	3.3171 (14)	Cu3—Cu1^xxvi	2.5390 (15)
U2—Cu1^xv	3.3171 (14)	Cu3—Cu1^xxxiii	2.5390 (15)
U2—Cu1^xvi	3.3171 (14)	Cu3—Cu1^xix	2.5390 (15)
U2—Cu1^xvii	3.3171 (14)	Cu3—Cu1^xxv	2.5390 (15)
U2—Cu1^xviii	3.3171 (14)	Cu3—U1ⁱ	2.8784 (2)
U2—Cu1	3.3172 (14)	Cu3—Cu4^xxx	2.8784 (2)
Sn—Cu2^xix	2.620 (3)	Cu3—Cu4^xxxi	2.8784 (2)
Sn—Cu1^xx	2.7990 (10)	Cu3—Cu4	2.8784 (2)
Sn—Cu1^ix	2.7990 (10)	Cu3—U1ⁱⁱ	2.8784 (2)
Sn—Cu1^viii	2.7990 (10)	Cu3—U1^iv	2.8784 (2)
Sn—Cu1^v	2.7990 (10)	Cu4—Cu1^xix	2.5325 (15)
Sn—Cu1^xxi	2.7990 (10)	Cu4—Cu1^xviii	2.5325 (15)
Sn—Cu1^xxii	2.7990 (10)	Cu4—Cu1^xxxiv	2.5325 (14)
Sn—Cu2^xxi	2.9919 (8)	Cu4—Cu1^xvi	2.5325 (14)
Sn—Cu2^viii	2.9919 (8)	Cu4—Cu1^xxxv	2.5325 (15)
Sn—Cu2^xxiii	2.9919 (8)	Cu4—Cu3^xii	2.8784 (2)
Sn—U2^xxiv	3.3523 (7)	Cu4—U1ⁱ	2.8784 (2)
Sn—U2^viii	3.3523 (7)	Cu4—U1ⁱⁱⁱ	2.8784 (2)
Cu1—Cu1^xviii	2.483 (3)	Cu4—Cu3^xiv	2.8784 (2)
Cu1—Cu1^xvi	2.483 (3)	Cu4—U1ⁱⁱ	2.8784 (2)

Cu3ⁱ—U1—Cu4ⁱⁱ	180.0	Cu1^xxv—Cu1—Sn^xxvii	63.44 (3)
Cu3ⁱ—U1—Cu4ⁱ	60.0	Cu1^xxvi—Cu1—Sn^xxvii	116.33 (3)
Cu4ⁱⁱ—U1—Cu4ⁱ	120.0	Cu4—Cu1—Sn^xxvii	112.09 (4)
Cu3ⁱ—U1—Cu4ⁱⁱⁱ	60.0	Cu3—Cu1—Sn^xxvii	111.89 (4)
Cu4ⁱⁱ—U1—Cu4ⁱⁱⁱ	120.0	Cu2—Cu1—Sn^xxvii	67.96 (4)
Cu4ⁱ—U1—Cu4ⁱⁱⁱ	120.0	Cu1^xviii—Cu1—Sn^xxviii	63.67 (3)
Cu3ⁱ—U1—Cu3^iv	120.0	Cu1^xvi—Cu1—Sn^xxviii	116.56 (3)
Cu4ⁱⁱ—U1—Cu3^iv	60.0	Cu1^xxv—Cu1—Sn^xxviii	116.33 (3)
Cu4ⁱ—U1—Cu3^iv	60.0	Cu1^xxvi—Cu1—Sn^xxviii	63.44 (3)
Cu4ⁱⁱⁱ—U1—Cu3^iv	180.0	Cu4—Cu1—Sn^xxviii	112.09 (4)
Cu3ⁱ—U1—Cu3ⁱⁱ	120.0	Cu3—Cu1—Sn^xxviii	111.89 (4)
Cu4ⁱⁱ—U1—Cu3ⁱⁱ	60.0	Cu2—Cu1—Sn^xxviii	67.96 (4)
Cu4ⁱ—U1—Cu3ⁱⁱ	180.0	Sn^xxvii—Cu1—Sn^xxviii	125.89 (8)
Cu4ⁱⁱⁱ—U1—Cu3ⁱⁱ	60.0	Cu1^xviii—Cu1—U1ⁱ	112.64 (3)
Cu3^iv—U1—Cu3ⁱⁱ	120.0	Cu1^xvi—Cu1—U1ⁱ	67.56 (3)
Cu3ⁱ—U1—Cu1^v	89.90 (3)	Cu1^xxv—Cu1—U1ⁱ	67.37 (3)
Cu4ⁱⁱ—U1—Cu1^v	90.10 (3)	Cu1^xxvi—Cu1—U1ⁱ	112.45 (3)
Cu4ⁱ—U1—Cu1^v	131.53 (2)	Cu4—Cu1—U1ⁱ	58.11 (2)
Cu4ⁱⁱⁱ—U1—Cu1^v	48.33 (2)	Cu3—Cu1—U1ⁱ	58.06 (2)
Cu3^iv—U1—Cu1^v	131.67 (2)	Cu2—Cu1—U1ⁱ	121.81 (4)
Cu3ⁱⁱ—U1—Cu1^v	48.47 (2)	Sn^xxvii—Cu1—U1ⁱ	67.00 (3)
Cu3ⁱ—U1—Cu1^vi	89.90 (3)	Sn^xxviii—Cu1—U1ⁱ	167.11 (5)
Cu4ⁱⁱ—U1—Cu1^vi	90.10 (3)	Cu1^xviii—Cu1—U1ⁱⁱ	67.56 (3)
Cu4ⁱ—U1—Cu1^vi	48.33 (2)	Cu1^xvi—Cu1—U1ⁱⁱ	112.64 (3)
Cu4ⁱⁱⁱ—U1—Cu1^vi	131.53 (2)	Cu1^xxv—Cu1—U1ⁱⁱ	112.45 (3)
Cu3^iv—U1—Cu1^vi	48.47 (2)	Cu1^xxvi—Cu1—U1ⁱⁱ	67.37 (3)
Cu3ⁱⁱ—U1—Cu1^vi	131.67 (2)	Cu4—Cu1—U1ⁱⁱ	58.11 (2)
Cu1^v—U1—Cu1^vi	179.80 (6)	Cu3—Cu1—U1ⁱⁱ	58.06 (2)
Cu3ⁱ—U1—Cu1^vii	131.67 (2)	Cu2—Cu1—U1ⁱⁱ	121.81 (4)
Cu4ⁱⁱ—U1—Cu1^vii	48.33 (2)	Sn^xxvii—Cu1—U1ⁱⁱ	167.11 (5)
Cu4ⁱ—U1—Cu1^vii	90.10 (3)	Sn^xxviii—Cu1—U1ⁱⁱ	67.00 (3)
Cu4ⁱⁱⁱ—U1—Cu1^vii	131.53 (3)	U1ⁱ—Cu1—U1ⁱⁱ	100.11 (4)
Cu3^iv—U1—Cu1^vii	48.47 (2)	Cu1^xviii—Cu1—U2	68.02 (2)
Cu3ⁱⁱ—U1—Cu1^vii	89.90 (3)	Cu1^xvi—Cu1—U2	68.02 (2)
Cu1^v—U1—Cu1^vii	134.921 (13)	Cu1^xxv—Cu1—U2	111.98 (2)
Cu1^vi—U1—Cu1^vii	45.27 (6)	Cu1^xxvi—Cu1—U2	111.98 (2)
Cu3ⁱ—U1—Cu1^viii	131.67 (2)	Cu4—Cu1—U2	119.92 (6)
Cu4ⁱⁱ—U1—Cu1^viii	48.33 (2)	Cu3—Cu1—U2	170.91 (6)
Cu4ⁱ—U1—Cu1^viii	131.53 (3)	Cu2—Cu1—U2	60.27 (4)
Cu4ⁱⁱⁱ—U1—Cu1^viii	90.10 (3)	Sn^xxvii—Cu1—U2	65.84 (4)
Cu3^iv—U1—Cu1^viii	89.90 (3)	Sn^xxviii—Cu1—U2	65.84 (4)
Cu3ⁱⁱ—U1—Cu1^viii	48.47 (2)	U1ⁱ—Cu1—U2	125.44 (3)
Cu1^v—U1—Cu1^viii	45.27 (6)	U1ⁱⁱ—Cu1—U2	125.44 (3)
Cu1^vi—U1—Cu1^viii	134.921 (13)	Cu1^xxvi—Cu2—Cu1^xxv	59.02 (7)
Cu1^vii—U1—Cu1^viii	96.66 (5)	Cu1^xxvi—Cu2—Cu1	59.02 (7)
Cu3ⁱ—U1—Cu1ⁱⁱ	131.67 (2)	Cu1^xxv—Cu2—Cu1	59.02 (7)
Cu4ⁱⁱ—U1—Cu1ⁱⁱ	48.33 (2)	Cu1^xxvi—Cu2—Sn^xix	145.33 (4)
Cu4ⁱ—U1—Cu1ⁱⁱ	131.53 (3)	Cu1^xxv—Cu2—Sn^xix	145.33 (4)
Cu4ⁱⁱⁱ—U1—Cu1ⁱⁱ	90.10 (3)	Cu1—Cu2—Sn^xix	145.33 (4)
Cu3^iv—U1—Cu1ⁱⁱ	89.90 (3)	Cu1^xxvi—Cu2—Sn^xxvii	108.83 (8)
Cu3ⁱⁱ—U1—Cu1ⁱⁱ	48.47 (2)	Cu1^xxv—Cu2—Sn^xxvii	60.13 (4)
Cu1^v—U1—Cu1ⁱⁱ	96.94 (5)	Cu1—Cu2—Sn^xxvii	60.13 (4)
Cu1^vi—U1—Cu1ⁱⁱ	83.20 (3)	Sn^xix—Cu2—Sn^xxvii	105.83 (5)
Cu1^vii—U1—Cu1ⁱⁱ	44.89 (6)	Cu1^xxvi—Cu2—Sn^xxix	60.13 (4)
Cu1^viii—U1—Cu1ⁱⁱ	79.89 (4)	Cu1^xxv—Cu2—Sn^xxix	60.13 (4)
Cu3ⁱ—U1—Cu1^ix	131.67 (2)	Cu1—Cu2—Sn^xxix	108.83 (8)
Cu4ⁱⁱ—U1—Cu1^ix	48.33 (2)	Sn^xix—Cu2—Sn^xxix	105.83 (5)
Cu4ⁱ—U1—Cu1^ix	90.10 (3)	Sn^xxvii—Cu2—Sn^xxix	112.85 (4)
Cu4ⁱⁱⁱ—U1—Cu1^ix	131.53 (3)	Cu1^xxvi—Cu2—Sn^xxviii	60.13 (4)
Cu3^iv—U1—Cu1^ix	48.47 (2)	Cu1^xxv—Cu2—Sn^xxviii	108.83 (8)
Cu3ⁱⁱ—U1—Cu1^ix	89.90 (3)	Cu1—Cu2—Sn^xxviii	60.13 (4)
Cu1^v—U1—Cu1^ix	83.20 (3)	Sn^xix—Cu2—Sn^xxviii	105.83 (5)
Cu1^vi—U1—Cu1^ix	96.94 (5)	Sn^xxvii—Cu2—Sn^xxviii	112.85 (4)
Cu1^vii—U1—Cu1^ix	79.89 (4)	Sn^xxix—Cu2—Sn^xxviii	112.85 (4)
Cu1^viii—U1—Cu1^ix	44.89 (6)	Cu1^xxvi—Cu2—U2^xxx	72.73 (4)
Cu1ⁱⁱ—U1—Cu1^ix	96.66 (5)	Cu1^xxv—Cu2—U2^xxx	121.15 (4)
Cu2^x—U2—Cu2^xi	111.46 (4)	Cu1—Cu2—U2^xxx	121.15 (4)
Cu2^x—U2—Cu2^xii	68.54 (4)	Sn^xix—Cu2—U2^xxx	72.60 (4)
Cu2^xi—U2—Cu2^xii	180.00 (8)	Sn^xxvii—Cu2—U2^xxx	178.43 (9)
Cu2^x—U2—Cu2	180.0	Sn^xxix—Cu2—U2^xxx	67.825 (12)
Cu2^xi—U2—Cu2	68.54 (4)	Sn^xxviii—Cu2—U2^xxx	67.825 (12)
Cu2^xii—U2—Cu2	111.46 (4)	Cu1^xxvi—Cu2—U2	121.15 (4)
Cu2^x—U2—Cu2^xiii	111.46 (4)	Cu1^xxv—Cu2—U2	121.15 (4)
Cu2^xi—U2—Cu2^xiii	111.46 (4)	Cu1—Cu2—U2	72.73 (4)
Cu2^xii—U2—Cu2^xiii	68.54 (4)	Sn^xix—Cu2—U2	72.60 (4)
Cu2—U2—Cu2^xiii	68.54 (4)	Sn^xxvii—Cu2—U2	67.826 (12)
Cu2^x—U2—Cu2^xiv	68.54 (4)	Sn^xxix—Cu2—U2	178.43 (9)
Cu2^xi—U2—Cu2^xiv	68.54 (4)	Sn^xxviii—Cu2—U2	67.826 (12)
Cu2^xii—U2—Cu2^xiv	111.46 (4)	U2^xxx—Cu2—U2	111.46 (4)
Cu2—U2—Cu2^xiv	111.46 (4)	Cu1^xxvi—Cu2—U2^xxxi	121.15 (4)
Cu2^xiii—U2—Cu2^xiv	180.00 (8)	Cu1^xxv—Cu2—U2^xxxi	72.73 (4)
Cu2^x—U2—Cu1^x	47.00 (5)	Cu1—Cu2—U2^xxxi	121.15 (4)
Cu2^xi—U2—Cu1^x	86.36 (4)	Sn^xix—Cu2—U2^xxxi	72.60 (4)
Cu2^xii—U2—Cu1^x	93.64 (4)	Sn^xxvii—Cu2—U2^xxxi	67.826 (12)
Cu2—U2—Cu1^x	133.00 (5)	Sn^xxix—Cu2—U2^xxxi	67.826 (12)
Cu2^xiii—U2—Cu1^x	86.36 (4)	Sn^xxviii—Cu2—U2^xxxi	178.43 (9)
Cu2^xiv—U2—Cu1^x	93.64 (4)	U2^xxx—Cu2—U2^xxxi	111.46 (4)
Cu2^x—U2—Cu1^xv	86.36 (4)	U2—Cu2—U2^xxxi	111.46 (4)
Cu2^xi—U2—Cu1^xv	86.36 (4)	Cu1—Cu3—Cu1^xxxii	146.94 (3)
Cu2^xii—U2—Cu1^xv	93.64 (4)	Cu1—Cu3—Cu1^xxvi	59.06 (6)
Cu2—U2—Cu1^xv	93.64 (4)	Cu1^xxxii—Cu3—Cu1^xxvi	110.63 (7)
Cu2^xiii—U2—Cu1^xv	47.00 (5)	Cu1—Cu3—Cu1^xxxiii	146.94 (3)
Cu2^xiv—U2—Cu1^xv	133.00 (5)	Cu1^xxxii—Cu3—Cu1^xxxiii	59.06 (6)
Cu1^x—U2—Cu1^xv	43.95 (5)	Cu1^xxvi—Cu3—Cu1^xxxiii	146.94 (3)
Cu2^x—U2—Cu1^xvi	93.64 (4)	Cu1—Cu3—Cu1^xix	110.62 (7)
Cu2^xi—U2—Cu1^xvi	93.64 (4)	Cu1^xxxii—Cu3—Cu1^xix	59.06 (6)
Cu2^xii—U2—Cu1^xvi	86.36 (4)	Cu1^xxvi—Cu3—Cu1^xix	146.94 (3)
Cu2—U2—Cu1^xvi	86.36 (4)	Cu1^xxxiii—Cu3—Cu1^xix	59.06 (6)
Cu2^xiii—U2—Cu1^xvi	133.00 (5)	Cu1—Cu3—Cu1^xxv	59.06 (6)
Cu2^xiv—U2—Cu1^xvi	47.00 (5)	Cu1^xxxii—Cu3—Cu1^xxv	146.94 (3)
Cu1^x—U2—Cu1^xvi	136.05 (5)	Cu1^xxvi—Cu3—Cu1^xxv	59.06 (6)
Cu1^xv—U2—Cu1^xvi	180.00 (2)	Cu1^xxxiii—Cu3—Cu1^xxv	110.63 (7)
Cu2^x—U2—Cu1^xvii	86.36 (4)	Cu1^xix—Cu3—Cu1^xxv	146.94 (3)
Cu2^xi—U2—Cu1^xvii	47.00 (5)	Cu1—Cu3—U1ⁱ	73.468 (15)
Cu2^xii—U2—Cu1^xvii	133.00 (5)	Cu1^xxxii—Cu3—U1ⁱ	124.69 (4)
Cu2—U2—Cu1^xvii	93.64 (4)	Cu1^xxvi—Cu3—U1ⁱ	124.69 (4)
Cu2^xiii—U2—Cu1^xvii	86.36 (4)	Cu1^xxxiii—Cu3—U1ⁱ	73.468 (15)
Cu2^xiv—U2—Cu1^xvii	93.64 (4)	Cu1^xix—Cu3—U1ⁱ	73.468 (15)
Cu1^x—U2—Cu1^xvii	43.95 (5)	Cu1^xxv—Cu3—U1ⁱ	73.468 (15)
Cu1^xv—U2—Cu1^xvii	43.95 (5)	Cu1—Cu3—Cu4^xxx	106.532 (15)
Cu1^xvi—U2—Cu1^xvii	136.05 (5)	Cu1^xxxii—Cu3—Cu4^xxx	55.31 (4)
Cu2^x—U2—Cu1^xviii	93.64 (4)	Cu1^xxvi—Cu3—Cu4^xxx	55.31 (4)
Cu2^xi—U2—Cu1^xviii	133.00 (5)	Cu1^xxxiii—Cu3—Cu4^xxx	106.532 (15)
Cu2^xii—U2—Cu1^xviii	47.00 (5)	Cu1^xix—Cu3—Cu4^xxx	106.532 (15)
Cu2—U2—Cu1^xviii	86.36 (4)	Cu1^xxv—Cu3—Cu4^xxx	106.532 (15)
Cu2^xiii—U2—Cu1^xviii	93.64 (4)	U1ⁱ—Cu3—Cu4^xxx	180.0
Cu2^xiv—U2—Cu1^xviii	86.36 (4)	Cu1—Cu3—Cu4^xxxi	106.532 (15)
Cu1^x—U2—Cu1^xviii	136.05 (5)	Cu1^xxxii—Cu3—Cu4^xxxi	106.532 (15)
Cu1^xv—U2—Cu1^xviii	136.05 (5)	Cu1^xxvi—Cu3—Cu4^xxxi	106.532 (15)
Cu1^xvi—U2—Cu1^xviii	43.95 (5)	Cu1^xxxiii—Cu3—Cu4^xxxi	55.31 (4)
Cu1^xvii—U2—Cu1^xviii	180.00 (9)	Cu1^xix—Cu3—Cu4^xxxi	106.532 (15)
Cu2^x—U2—Cu1	133.00 (5)	Cu1^xxv—Cu3—Cu4^xxxi	55.31 (4)
Cu2^xi—U2—Cu1	93.64 (4)	U1ⁱ—Cu3—Cu4^xxxi	60.0
Cu2^xii—U2—Cu1	86.36 (4)	Cu4^xxx—Cu3—Cu4^xxxi	120.0
Cu2—U2—Cu1	47.00 (5)	Cu1—Cu3—Cu4	55.31 (4)
Cu2^xiii—U2—Cu1	93.64 (4)	Cu1^xxxii—Cu3—Cu4	106.532 (15)
Cu2^xiv—U2—Cu1	86.36 (4)	Cu1^xxvi—Cu3—Cu4	106.532 (15)
Cu1^x—U2—Cu1	180.00 (3)	Cu1^xxxiii—Cu3—Cu4	106.532 (15)
Cu1^xv—U2—Cu1	136.05 (5)	Cu1^xix—Cu3—Cu4	55.31 (4)
Cu1^xvi—U2—Cu1	43.95 (5)	Cu1^xxv—Cu3—Cu4	106.532 (15)
Cu1^xvii—U2—Cu1	136.05 (5)	U1ⁱ—Cu3—Cu4	60.0
Cu1^xviii—U2—Cu1	43.95 (5)	Cu4^xxx—Cu3—Cu4	120.0
Cu2^xix—Sn—Cu1^xx	117.05 (4)	Cu4^xxxi—Cu3—Cu4	120.0
Cu2^xix—Sn—Cu1^ix	117.05 (4)	Cu1—Cu3—U1ⁱⁱ	73.468 (15)
Cu1^xx—Sn—Cu1^ix	53.11 (7)	Cu1^xxxii—Cu3—U1ⁱⁱ	73.468 (15)
Cu2^xix—Sn—Cu1^viii	117.05 (4)	Cu1^xxvi—Cu3—U1ⁱⁱ	73.468 (15)
Cu1^xx—Sn—Cu1^viii	100.94 (5)	Cu1^xxxiii—Cu3—U1ⁱⁱ	124.69 (4)
Cu1^ix—Sn—Cu1^viii	52.66 (7)	Cu1^xix—Cu3—U1ⁱⁱ	73.468 (15)
Cu2^xix—Sn—Cu1^v	117.05 (4)	Cu1^xxv—Cu3—U1ⁱⁱ	124.69 (4)
Cu1^xx—Sn—Cu1^v	125.89 (8)	U1ⁱ—Cu3—U1ⁱⁱ	120.0
Cu1^ix—Sn—Cu1^v	100.94 (5)	Cu4^xxx—Cu3—U1ⁱⁱ	60.0
Cu1^viii—Sn—Cu1^v	53.11 (7)	Cu4^xxxi—Cu3—U1ⁱⁱ	180.0
Cu2^xix—Sn—Cu1^xxi	117.05 (4)	Cu4—Cu3—U1ⁱⁱ	60.0
Cu1^xx—Sn—Cu1^xxi	52.66 (7)	Cu1—Cu3—U1^iv	124.69 (4)
Cu1^ix—Sn—Cu1^xxi	100.94 (5)	Cu1^xxxii—Cu3—U1^iv	73.468 (15)
Cu1^viii—Sn—Cu1^xxi	125.89 (8)	Cu1^xxvi—Cu3—U1^iv	73.468 (15)
Cu1^v—Sn—Cu1^xxi	100.94 (5)	Cu1^xxxiii—Cu3—U1^iv	73.468 (15)
Cu2^xix—Sn—Cu1^xxii	117.05 (4)	Cu1^xix—Cu3—U1^iv	124.69 (4)
Cu1^xx—Sn—Cu1^xxii	100.94 (5)	Cu1^xxv—Cu3—U1^iv	73.468 (15)
Cu1^ix—Sn—Cu1^xxii	125.89 (8)	U1ⁱ—Cu3—U1^iv	120.0
Cu1^viii—Sn—Cu1^xxii	100.94 (5)	Cu4^xxx—Cu3—U1^iv	60.0
Cu1^v—Sn—Cu1^xxii	52.66 (7)	Cu4^xxxi—Cu3—U1^iv	60.0
Cu1^xxi—Sn—Cu1^xxii	53.11 (7)	Cu4—Cu3—U1^iv	180.0
Cu2^xix—Sn—Cu2^xxi	74.16 (5)	U1ⁱⁱ—Cu3—U1^iv	120.0
Cu1^xx—Sn—Cu2^xxi	97.01 (4)	Cu1—Cu4—Cu1^xix	111.05 (7)
Cu1^ix—Sn—Cu2^xxi	150.12 (4)	Cu1—Cu4—Cu1^xviii	58.71 (6)
Cu1^viii—Sn—Cu2^xxi	150.12 (4)	Cu1^xix—Cu4—Cu1^xviii	147.12 (3)
Cu1^v—Sn—Cu2^xxi	97.01 (4)	Cu1—Cu4—Cu1^xxxiv	147.12 (3)
Cu1^xxi—Sn—Cu2^xxi	51.91 (4)	Cu1^xix—Cu4—Cu1^xxxiv	58.71 (6)
Cu1^xxii—Sn—Cu2^xxi	51.91 (4)	Cu1^xviii—Cu4—Cu1^xxxiv	147.12 (3)
Cu2^xix—Sn—Cu2^viii	74.17 (5)	Cu1—Cu4—Cu1^xvi	58.71 (6)
Cu1^xx—Sn—Cu2^viii	150.12 (4)	Cu1^xix—Cu4—Cu1^xvi	147.12 (3)
Cu1^ix—Sn—Cu2^viii	97.01 (4)	Cu1^xviii—Cu4—Cu1^xvi	58.71 (6)
Cu1^viii—Sn—Cu2^viii	51.91 (4)	Cu1^xxxiv—Cu4—Cu1^xvi	111.05 (7)
Cu1^v—Sn—Cu2^viii	51.91 (4)	Cu1—Cu4—Cu1^xxxv	147.12 (3)
Cu1^xxi—Sn—Cu2^viii	150.12 (4)	Cu1^xix—Cu4—Cu1^xxxv	58.71 (6)
Cu1^xxii—Sn—Cu2^viii	97.01 (4)	Cu1^xviii—Cu4—Cu1^xxxv	111.05 (7)
Cu2^xxi—Sn—Cu2^viii	112.85 (4)	Cu1^xxxiv—Cu4—Cu1^xxxv	58.71 (6)
Cu2^xix—Sn—Cu2^xxiii	74.17 (5)	Cu1^xvi—Cu4—Cu1^xxxv	147.12 (3)
Cu1^xx—Sn—Cu2^xxiii	51.91 (4)	Cu1—Cu4—Cu3^xii	106.440 (15)
Cu1^ix—Sn—Cu2^xxiii	51.91 (4)	Cu1^xix—Cu4—Cu3^xii	106.440 (15)
Cu1^viii—Sn—Cu2^xxiii	97.01 (4)	Cu1^xviii—Cu4—Cu3^xii	55.53 (4)
Cu1^v—Sn—Cu2^xxiii	150.12 (4)	Cu1^xxxiv—Cu4—Cu3^xii	106.440 (15)
Cu1^xxi—Sn—Cu2^xxiii	97.01 (4)	Cu1^xvi—Cu4—Cu3^xii	106.440 (15)
Cu1^xxii—Sn—Cu2^xxiii	150.12 (4)	Cu1^xxxv—Cu4—Cu3^xii	55.53 (4)
Cu2^xxi—Sn—Cu2^xxiii	112.85 (4)	Cu1—Cu4—U1ⁱ	73.560 (15)
Cu2^viii—Sn—Cu2^xxiii	112.85 (4)	Cu1^xix—Cu4—U1ⁱ	73.560 (15)
Cu2^xix—Sn—U2^xxiv	59.16 (2)	Cu1^xviii—Cu4—U1ⁱ	124.47 (4)
Cu1^xx—Sn—U2^xxiv	153.44 (3)	Cu1^xxxiv—Cu4—U1ⁱ	73.560 (15)
Cu1^ix—Sn—U2^xxiv	153.44 (3)	Cu1^xvi—Cu4—U1ⁱ	73.560 (15)
Cu1^viii—Sn—U2^xxiv	103.59 (3)	Cu1^xxxv—Cu4—U1ⁱ	124.47 (4)
Cu1^v—Sn—U2^xxiv	64.53 (3)	Cu3^xii—Cu4—U1ⁱ	180.0
Cu1^xxi—Sn—U2^xxiv	103.59 (3)	Cu1—Cu4—U1ⁱⁱⁱ	124.47 (4)
Cu1^xxii—Sn—U2^xxiv	64.53 (3)	Cu1^xix—Cu4—U1ⁱⁱⁱ	124.47 (4)
Cu2^xxi—Sn—U2^xxiv	56.43 (2)	Cu1^xviii—Cu4—U1ⁱⁱⁱ	73.560 (15)
Cu2^viii—Sn—U2^xxiv	56.43 (2)	Cu1^xxxiv—Cu4—U1ⁱⁱⁱ	73.560 (15)
Cu2^xxiii—Sn—U2^xxiv	133.33 (6)	Cu1^xvi—Cu4—U1ⁱⁱⁱ	73.560 (15)
Cu2^xix—Sn—U2^viii	59.16 (2)	Cu1^xxxv—Cu4—U1ⁱⁱⁱ	73.560 (15)
Cu1^xx—Sn—U2^viii	103.59 (3)	Cu3^xii—Cu4—U1ⁱⁱⁱ	60.0
Cu1^ix—Sn—U2^viii	64.53 (3)	U1ⁱ—Cu4—U1ⁱⁱⁱ	120.0
Cu1^viii—Sn—U2^viii	64.53 (3)	Cu1—Cu4—Cu3	55.53 (4)
Cu1^v—Sn—U2^viii	103.59 (3)	Cu1^xix—Cu4—Cu3	55.53 (4)
Cu1^xxi—Sn—U2^viii	153.44 (4)	Cu1^xviii—Cu4—Cu3	106.440 (15)
Cu1^xxii—Sn—U2^viii	153.44 (4)	Cu1^xxxiv—Cu4—Cu3	106.440 (15)
Cu2^xxi—Sn—U2^viii	133.33 (6)	Cu1^xvi—Cu4—Cu3	106.440 (15)
Cu2^viii—Sn—U2^viii	56.43 (2)	Cu1^xxxv—Cu4—Cu3	106.440 (15)
Cu2^xxiii—Sn—U2^viii	56.43 (2)	Cu3^xii—Cu4—Cu3	120.0
U2^xxiv—Sn—U2^viii	96.08 (3)	U1ⁱ—Cu4—Cu3	60.0
Cu1^xviii—Cu1—Cu1^xvi	60.0	U1ⁱⁱⁱ—Cu4—Cu3	180.0
Cu1^xviii—Cu1—Cu1^xxv	179.997 (2)	Cu1—Cu4—Cu3^xiv	106.440 (15)
Cu1^xvi—Cu1—Cu1^xxv	120.0	Cu1^xix—Cu4—Cu3^xiv	106.440 (15)
Cu1^xviii—Cu1—Cu1^xxvi	120.0	Cu1^xviii—Cu4—Cu3^xiv	106.440 (15)
Cu1^xvi—Cu1—Cu1^xxvi	179.997 (2)	Cu1^xxxiv—Cu4—Cu3^xiv	55.53 (4)
Cu1^xxv—Cu1—Cu1^xxvi	60.0	Cu1^xvi—Cu4—Cu3^xiv	55.53 (4)
Cu1^xviii—Cu1—Cu4	60.65 (3)	Cu1^xxxv—Cu4—Cu3^xiv	106.440 (15)
Cu1^xvi—Cu1—Cu4	60.65 (3)	Cu3^xii—Cu4—Cu3^xiv	120.0
Cu1^xxv—Cu1—Cu4	119.35 (3)	U1ⁱ—Cu4—Cu3^xiv	60.0
Cu1^xxvi—Cu1—Cu4	119.35 (3)	U1ⁱⁱⁱ—Cu4—Cu3^xiv	60.0
Cu1^xviii—Cu1—Cu3	119.53 (3)	Cu3—Cu4—Cu3^xiv	120.0
Cu1^xvi—Cu1—Cu3	119.53 (3)	Cu1—Cu4—U1ⁱⁱ	73.560 (15)
Cu1^xxv—Cu1—Cu3	60.47 (3)	Cu1^xix—Cu4—U1ⁱⁱ	73.560 (15)
Cu1^xxvi—Cu1—Cu3	60.47 (3)	Cu1^xviii—Cu4—U1ⁱⁱ	73.560 (15)
Cu4—Cu1—Cu3	69.16 (4)	Cu1^xxxiv—Cu4—U1ⁱⁱ	124.47 (4)
Cu1^xviii—Cu1—Cu2	119.51 (4)	Cu1^xvi—Cu4—U1ⁱⁱ	124.47 (4)
Cu1^xvi—Cu1—Cu2	119.51 (4)	Cu1^xxxv—Cu4—U1ⁱⁱ	73.560 (15)
Cu1^xxv—Cu1—Cu2	60.49 (4)	Cu3^xii—Cu4—U1ⁱⁱ	60.0
Cu1^xxvi—Cu1—Cu2	60.49 (4)	U1ⁱ—Cu4—U1ⁱⁱ	120.0
Cu4—Cu1—Cu2	179.81 (7)	U1ⁱⁱⁱ—Cu4—U1ⁱⁱ	120.0
Cu3—Cu1—Cu2	110.65 (7)	Cu3—Cu4—U1ⁱⁱ	60.0
Cu1^xviii—Cu1—Sn^xxvii	116.56 (3)	Cu3^xiv—Cu4—U1ⁱⁱ	180.0
Cu1^xvi—Cu1—Sn^xxvii	63.67 (3)

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

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