CeCu_5-xIn_1+x [x = 0.17 (1)] with the orthorhombic CeCu₆ structure

Large single crystals of the title compound, cerium copper indium, were synthesized from the elements using a eutectic Cu/In mixture as a solvent. CeCu_5-xIn_1+x [x = 0.17 (1)] is a new ternary derivative of the orthorhombic CeCu₆ structure type [space group Pnma (No. 62)]. This result differs from that of Kalychak, Baranyak, Belsky & Dmytrakh [Dopl. Akad. Nauk Ukr. RSR Ser. B (1988). 9, 39-42], who found that CeCu_4.38In_1.62 belongs to a new structure type (space group Pnnm), derived from the parent CeCu₆ compound by doubling the a axis. In the present structure, all the atoms, except one of the Cu species, occupy special positions with mirror symmetry.

Key indicators

• Single-crystal X-ray study
• T = 93 K
• Mean [sigma](n-Cu) = 0.001 Å
• Disorder in main residue
• R factor = 0.020
• wR factor = 0.050
• Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.080     0.226
            Tmin and Tmax expected:      0.071     0.226
            RR =      1.125
            Please check that your absorption correction is appropriate.
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.94
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
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.12
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT213_ALERT_2_C Atom Cu4     has ADP max/min Ratio .............       3.20 prolat
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.89
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   Ce1 Cu4.82 In1.17
            Atom count from _chemical_formula_moiety:Ce1 Cu4.821100

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

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

---

Computing details

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.

cerium copper indium

Crystal data

CeCu4.82In1.17	F(000) = 1022
Mr = 581.61	Dx = 8.402 Mg m^−3
Orthorhombic, Pnma	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2n	Cell parameters from 1436 reflections
a = 8.4056 (7) Å	θ = 3.1–26.4°
b = 5.0939 (4) Å	µ = 37.16 mm^−1
c = 10.7380 (8) Å	T = 93 K
V = 459.77 (6) Å^3	Plate, grey
Z = 4	0.08 × 0.08 × 0.04 mm

Data collection

Bruker APEX 1000 diffractometer	501 independent reflections
Radiation source: fine-focus sealed tube	448 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
Detector resolution: 8.3 pixels mm^-1	θmax = 26.4°, θmin = 3.1°
ω scans	h = −8→10
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	k = −5→5
Tmin = 0.08, Tmax = 0.226	l = −13→4
1436 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.020	w = 1/[σ^2(Fo^2) + (0.024P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.050	(Δ/σ)max < 0.001
S = 1.23	Δρmax = 1.11 e Å^−3
501 reflections	Δρmin = −1.11 e Å^−3
42 parameters	Extinction correction: SHELXTL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0058 (3)

Special details

Experimental. Data collection is performed with two batch runs at φ = 0.00 ° (456 frames), and at φ = 90.00 ° (456 frames). Frame width = 0.40 \& in ω. Data is 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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ce	0.25584 (5)	0.2500	0.44117 (4)	0.00549 (19)
In1	0.13940 (6)	0.2500	0.13695 (5)	0.0051 (2)
Cu2	0.81669 (10)	0.2500	0.74439 (7)	0.0042 (3)	0.822 (6)
In2	0.81669 (10)	0.2500	0.74439 (7)	0.0042 (3)	0.178 (6)
Cu3	0.55859 (12)	0.2500	0.60450 (8)	0.0065 (3)
Cu4	0.91630 (11)	0.2500	0.51513 (8)	0.0046 (3)
Cu5	0.43306 (8)	0.00299 (15)	0.18785 (5)	0.0054 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ce	0.0078 (3)	0.0019 (4)	0.0068 (3)	0.000	−0.00057 (16)	0.000
In1	0.0065 (3)	0.0055 (5)	0.0033 (3)	0.000	−0.00015 (19)	0.000
Cu2	0.0064 (5)	0.0028 (8)	0.0035 (5)	0.000	0.0002 (3)	0.000
In2	0.0064 (5)	0.0028 (8)	0.0035 (5)	0.000	0.0002 (3)	0.000
Cu3	0.0108 (5)	0.0041 (9)	0.0047 (5)	0.000	0.0004 (4)	0.000
Cu4	0.0091 (5)	0.0009 (8)	0.0036 (5)	0.000	−0.0011 (3)	0.000
Cu5	0.0102 (4)	0.0018 (6)	0.0041 (4)	0.0003 (3)	−0.0003 (2)	0.0003 (3)

Geometric parameters (Å, º)

Ce—Cu4^i	2.9625 (10)	Cu2—Ce^ii	3.2907 (6)
Ce—Cu4^ii	2.9666 (5)	Cu2—Ce^iii	3.2908 (6)
Ce—Cu4^iii	2.9666 (5)	Cu2—Ce^xii	3.4150 (9)
Ce—Cu3^ii	3.0266 (6)	Cu3—Cu5^ii	2.5763 (10)
Ce—Cu3^iii	3.0266 (6)	Cu3—Cu5^xi	2.5763 (10)
Ce—Cu3	3.0906 (11)	Cu3—In2^xiii	2.6014 (12)
Ce—In2^ii	3.2907 (6)	Cu3—Cu2^xiii	2.6014 (12)
Ce—Cu2^ii	3.2907 (6)	Cu3—In1^xiv	2.6802 (10)
Ce—In2^iii	3.2907 (6)	Cu3—Ce^ii	3.0266 (6)
Ce—Cu2^iii	3.2907 (6)	Cu3—Ce^iii	3.0266 (6)
Ce—Cu5^iv	3.2960 (8)	Cu3—In1^xv	3.0624 (6)
Ce—Cu5^v	3.2960 (8)	Cu3—In1^xvi	3.0624 (6)
In1—Cu3^iv	2.6802 (10)	Cu4—Cu5^xiv	2.5206 (10)
In1—Cu5	2.8240 (9)	Cu4—Cu5^xvii	2.5206 (10)
In1—Cu5^vi	2.8240 (9)	Cu4—Cu5^ix	2.5892 (10)
In1—Cu4^iv	2.8432 (11)	Cu4—Cu5^x	2.5892 (10)
In1—Cu5^iv	2.8514 (8)	Cu4—In1^xiv	2.8432 (11)
In1—Cu5^v	2.8514 (8)	Cu4—Cu4^xviii	2.9278 (9)
In1—Cu2^ii	2.8717 (5)	Cu4—Cu4^xix	2.9278 (9)
In1—In2^ii	2.8717 (5)	Cu4—Ce^xx	2.9624 (10)
In1—Cu2^iii	2.8717 (5)	Cu4—Ce^ii	2.9666 (5)
In1—In2^iii	2.8717 (5)	Cu4—Ce^iii	2.9666 (5)
In1—Cu3^vii	3.0624 (6)	Cu5—Cu5^vi	2.5165 (16)
In1—Cu3^viii	3.0624 (6)	Cu5—Cu4^iv	2.5206 (10)
Cu2—Cu5^ix	2.5404 (10)	Cu5—In2^xxi	2.5404 (10)
Cu2—Cu5^x	2.5405 (10)	Cu5—Cu2^xxi	2.5404 (10)
Cu2—Cu5^ii	2.5685 (10)	Cu5—In2^ii	2.5686 (10)
Cu2—Cu5^xi	2.5685 (10)	Cu5—Cu2^ii	2.5686 (10)
Cu2—Cu4	2.6003 (12)	Cu5—Cu3^ii	2.5763 (10)
Cu2—Cu3^xii	2.6013 (12)	Cu5—Cu5^xxii	2.5774 (16)
Cu2—Cu3	2.6388 (12)	Cu5—Cu4^xxi	2.5892 (10)
Cu2—In1^ii	2.8717 (5)	Cu5—In1^xiv	2.8514 (8)
Cu2—In1^iii	2.8717 (5)	Cu5—Ce^xiv	3.2960 (8)
Cu4^i—Ce—Cu4^ii	59.182 (17)	Cu5^ix—Cu2—Ce^xii	111.12 (3)
Cu4^i—Ce—Cu4^iii	59.182 (17)	Cu5^x—Cu2—Ce^xii	111.12 (3)
Cu4^ii—Ce—Cu4^iii	118.30 (3)	Cu5^ii—Cu2—Ce^xii	66.27 (2)
Cu4^i—Ce—Cu3^ii	122.680 (17)	Cu5^xi—Cu2—Ce^xii	66.27 (2)
Cu4^ii—Ce—Cu3^ii	63.55 (2)	Cu4—Cu2—Ce^xii	169.83 (4)
Cu4^iii—Ce—Cu3^ii	178.13 (3)	Cu3^xii—Cu2—Ce^xii	60.02 (3)
Cu4^i—Ce—Cu3^iii	122.680 (17)	Cu3—Cu2—Ce^xii	116.08 (3)
Cu4^ii—Ce—Cu3^iii	178.13 (3)	In1^ii—Cu2—Ce^xii	65.200 (19)
Cu4^iii—Ce—Cu3^iii	63.55 (2)	In1^iii—Cu2—Ce^xii	65.200 (19)
Cu3^ii—Ce—Cu3^iii	114.60 (3)	Ce^ii—Cu2—Ce^xii	124.815 (14)
Cu4^i—Ce—Cu3	129.88 (3)	Ce^iii—Cu2—Ce^xii	124.814 (14)
Cu4^ii—Ce—Cu3	108.17 (2)	Cu5^ii—Cu3—Cu5^xi	60.03 (4)
Cu4^iii—Ce—Cu3	108.17 (2)	Cu5^ii—Cu3—In2^xiii	58.76 (3)
Cu3^ii—Ce—Cu3	70.59 (2)	Cu5^xi—Cu3—In2^xiii	58.76 (3)
Cu3^iii—Ce—Cu3	70.59 (2)	Cu5^ii—Cu3—Cu2^xiii	58.76 (3)
Cu4^i—Ce—In2^ii	89.07 (2)	Cu5^xi—Cu3—Cu2^xiii	58.76 (3)
Cu4^ii—Ce—In2^ii	48.77 (2)	In2^xiii—Cu3—Cu2^xiii	0.00 (2)
Cu4^iii—Ce—In2^ii	132.06 (2)	Cu5^ii—Cu3—Cu2	59.00 (3)
Cu3^ii—Ce—In2^ii	49.16 (2)	Cu5^xi—Cu3—Cu2	59.00 (3)
Cu3^iii—Ce—In2^ii	130.44 (2)	In2^xiii—Cu3—Cu2	106.71 (3)
Cu3—Ce—In2^ii	119.747 (17)	Cu2^xiii—Cu3—Cu2	106.71 (3)
Cu4^i—Ce—Cu2^ii	89.07 (2)	Cu5^ii—Cu3—In1^xiv	146.13 (3)
Cu4^ii—Ce—Cu2^ii	48.77 (2)	Cu5^xi—Cu3—In1^xiv	146.13 (3)
Cu4^iii—Ce—Cu2^ii	132.06 (2)	In2^xiii—Cu3—In1^xiv	143.27 (5)
Cu3^ii—Ce—Cu2^ii	49.16 (2)	Cu2^xiii—Cu3—In1^xiv	143.27 (5)
Cu3^iii—Ce—Cu2^ii	130.44 (2)	Cu2—Cu3—In1^xiv	110.02 (4)
Cu3—Ce—Cu2^ii	119.747 (17)	Cu5^ii—Cu3—Ce^ii	72.86 (2)
In2^ii—Ce—Cu2^ii	0.00 (4)	Cu5^xi—Cu3—Ce^ii	123.17 (4)
Cu4^i—Ce—In2^iii	89.07 (2)	In2^xiii—Cu3—Ce^ii	120.258 (18)
Cu4^ii—Ce—In2^iii	132.06 (2)	Cu2^xiii—Cu3—Ce^ii	120.258 (18)
Cu4^iii—Ce—In2^iii	48.77 (2)	Cu2—Cu3—Ce^ii	70.64 (2)
Cu3^ii—Ce—In2^iii	130.44 (2)	In1^xiv—Cu3—Ce^ii	73.30 (2)
Cu3^iii—Ce—In2^iii	49.16 (2)	Cu5^ii—Cu3—Ce^iii	123.17 (4)
Cu3—Ce—In2^iii	119.746 (17)	Cu5^xi—Cu3—Ce^iii	72.86 (2)
In2^ii—Ce—In2^iii	101.42 (2)	In2^xiii—Cu3—Ce^iii	120.257 (18)
Cu2^ii—Ce—In2^iii	101.42 (2)	Cu2^xiii—Cu3—Ce^iii	120.257 (18)
Cu4^i—Ce—Cu2^iii	89.07 (2)	Cu2—Cu3—Ce^iii	70.64 (2)
Cu4^ii—Ce—Cu2^iii	132.06 (2)	In1^xiv—Cu3—Ce^iii	73.30 (2)
Cu4^iii—Ce—Cu2^iii	48.77 (2)	Ce^ii—Cu3—Ce^iii	114.60 (3)
Cu3^ii—Ce—Cu2^iii	130.44 (2)	Cu5^ii—Cu3—In1^xv	60.02 (2)
Cu3^iii—Ce—Cu2^iii	49.16 (2)	Cu5^xi—Cu3—In1^xv	109.41 (3)
Cu3—Ce—Cu2^iii	119.746 (17)	In2^xiii—Cu3—In1^xv	60.281 (19)
In2^ii—Ce—Cu2^iii	101.42 (2)	Cu2^xiii—Cu3—In1^xv	60.281 (19)
Cu2^ii—Ce—Cu2^iii	101.42 (2)	Cu2—Cu3—In1^xv	112.46 (2)
In2^iii—Ce—Cu2^iii	0.00 (4)	In1^xiv—Cu3—In1^xv	104.35 (2)
Cu4^i—Ce—Cu5^iv	47.13 (2)	Ce^ii—Cu3—In1^xv	66.337 (12)
Cu4^ii—Ce—Cu5^iv	48.49 (2)	Ce^iii—Cu3—In1^xv	176.75 (4)
Cu4^iii—Ce—Cu5^iv	89.58 (2)	Cu5^ii—Cu3—In1^xvi	109.41 (3)
Cu3^ii—Ce—Cu5^iv	92.00 (2)	Cu5^xi—Cu3—In1^xvi	60.02 (2)
Cu3^iii—Ce—Cu5^iv	132.64 (2)	In2^xiii—Cu3—In1^xvi	60.281 (19)
Cu3—Ce—Cu5^iv	156.393 (15)	Cu2^xiii—Cu3—In1^xvi	60.281 (19)
In2^ii—Ce—Cu5^iv	45.372 (19)	Cu2—Cu3—In1^xvi	112.46 (2)
Cu2^ii—Ce—Cu5^iv	45.372 (19)	In1^xiv—Cu3—In1^xvi	104.35 (2)
In2^iii—Ce—Cu5^iv	83.59 (2)	Ce^ii—Cu3—In1^xvi	176.75 (4)
Cu2^iii—Ce—Cu5^iv	83.59 (2)	Ce^iii—Cu3—In1^xvi	66.337 (12)
Cu4^i—Ce—Cu5^v	47.130 (19)	In1^xv—Cu3—In1^xvi	112.55 (3)
Cu4^ii—Ce—Cu5^v	89.58 (2)	Cu5^ii—Cu3—Ce	120.90 (4)
Cu4^iii—Ce—Cu5^v	48.49 (2)	Cu5^xi—Cu3—Ce	120.90 (4)
Cu3^ii—Ce—Cu5^v	132.64 (2)	In2^xiii—Cu3—Ce	73.17 (3)
Cu3^iii—Ce—Cu5^v	92.00 (2)	Cu2^xiii—Cu3—Ce	73.17 (3)
Cu3—Ce—Cu5^v	156.393 (15)	Cu2—Cu3—Ce	179.88 (4)
In2^ii—Ce—Cu5^v	83.59 (2)	In1^xiv—Cu3—Ce	70.11 (3)
Cu2^ii—Ce—Cu5^v	83.59 (2)	Ce^ii—Cu3—Ce	109.41 (2)
In2^iii—Ce—Cu5^v	45.372 (19)	Ce^iii—Cu3—Ce	109.41 (2)
Cu2^iii—Ce—Cu5^v	45.372 (19)	In1^xv—Cu3—Ce	67.49 (2)
Cu5^iv—Ce—Cu5^v	44.88 (3)	In1^xvi—Cu3—Ce	67.49 (2)
Cu3^iv—In1—Cu5	114.13 (3)	Cu5^xiv—Cu4—Cu5^xvii	59.89 (4)
Cu3^iv—In1—Cu5^vi	114.13 (3)	Cu5^xiv—Cu4—Cu5^ix	110.10 (2)
Cu5—In1—Cu5^vi	52.92 (3)	Cu5^xvii—Cu4—Cu5^ix	147.20 (4)
Cu3^iv—In1—Cu4^iv	69.63 (3)	Cu5^xiv—Cu4—Cu5^x	147.20 (4)
Cu5—In1—Cu4^iv	52.82 (2)	Cu5^xvii—Cu4—Cu5^x	110.10 (2)
Cu5^vi—In1—Cu4^iv	52.82 (2)	Cu5^ix—Cu4—Cu5^x	59.70 (4)
Cu3^iv—In1—Cu5^iv	118.95 (3)	Cu5^xiv—Cu4—Cu2	146.79 (3)
Cu5—In1—Cu5^iv	101.97 (2)	Cu5^xvii—Cu4—Cu2	146.79 (3)
Cu5^vi—In1—Cu5^iv	126.91 (2)	Cu5^ix—Cu4—Cu2	58.62 (3)
Cu4^iv—In1—Cu5^iv	151.267 (19)	Cu5^x—Cu4—Cu2	58.62 (3)
Cu3^iv—In1—Cu5^v	118.95 (3)	Cu5^xiv—Cu4—In1^xiv	63.20 (3)
Cu5—In1—Cu5^v	126.91 (2)	Cu5^xvii—Cu4—In1^xiv	63.20 (3)
Cu5^vi—In1—Cu5^v	101.97 (2)	Cu5^ix—Cu4—In1^xiv	144.27 (3)
Cu4^iv—In1—Cu5^v	151.267 (19)	Cu5^x—Cu4—In1^xiv	144.27 (3)
Cu5^iv—In1—Cu5^v	52.37 (3)	Cu2—Cu4—In1^xiv	106.27 (4)
Cu3^iv—In1—Cu2^ii	117.502 (18)	Cu5^xiv—Cu4—Cu4^xviii	56.15 (3)
Cu5—In1—Cu2^ii	53.60 (2)	Cu5^xvii—Cu4—Cu4^xviii	108.15 (5)
Cu5^vi—In1—Cu2^ii	101.36 (3)	Cu5^ix—Cu4—Cu4^xviii	53.95 (3)
Cu4^iv—In1—Cu2^ii	98.61 (2)	Cu5^x—Cu4—Cu4^xviii	106.11 (5)
Cu5^iv—In1—Cu2^ii	52.70 (2)	Cu2—Cu4—Cu4^xviii	105.06 (4)
Cu5^v—In1—Cu2^ii	100.18 (3)	In1^xiv—Cu4—Cu4^xviii	109.25 (4)
Cu3^iv—In1—In2^ii	117.502 (18)	Cu5^xiv—Cu4—Cu4^xix	108.15 (5)
Cu5—In1—In2^ii	53.60 (2)	Cu5^xvii—Cu4—Cu4^xix	56.15 (3)
Cu5^vi—In1—In2^ii	101.36 (3)	Cu5^ix—Cu4—Cu4^xix	106.11 (5)
Cu4^iv—In1—In2^ii	98.61 (2)	Cu5^x—Cu4—Cu4^xix	53.95 (3)
Cu5^iv—In1—In2^ii	52.70 (2)	Cu2—Cu4—Cu4^xix	105.06 (4)
Cu5^v—In1—In2^ii	100.18 (3)	In1^xiv—Cu4—Cu4^xix	109.25 (4)
Cu2^ii—In1—In2^ii	0.00 (4)	Cu4^xviii—Cu4—Cu4^xix	120.90 (6)
Cu3^iv—In1—Cu2^iii	117.502 (18)	Cu5^xiv—Cu4—Ce^xx	73.40 (3)
Cu5—In1—Cu2^iii	101.36 (3)	Cu5^xvii—Cu4—Ce^xx	73.40 (3)
Cu5^vi—In1—Cu2^iii	53.60 (2)	Cu5^ix—Cu4—Ce^xx	73.79 (3)
Cu4^iv—In1—Cu2^iii	98.61 (2)	Cu5^x—Cu4—Ce^xx	73.79 (3)
Cu5^iv—In1—Cu2^iii	100.18 (3)	Cu2—Cu4—Ce^xx	124.33 (4)
Cu5^v—In1—Cu2^iii	52.70 (2)	In1^xiv—Cu4—Ce^xx	129.40 (3)
Cu2^ii—In1—Cu2^iii	124.98 (4)	Cu4^xviii—Cu4—Ce^xx	60.48 (3)
In2^ii—In1—Cu2^iii	124.98 (4)	Cu4^xix—Cu4—Ce^xx	60.48 (3)
Cu3^iv—In1—In2^iii	117.502 (18)	Cu5^xiv—Cu4—Ce^ii	74.66 (2)
Cu5—In1—In2^iii	101.36 (3)	Cu5^xvii—Cu4—Ce^ii	126.34 (4)
Cu5^vi—In1—In2^iii	53.60 (2)	Cu5^ix—Cu4—Ce^ii	72.42 (2)
Cu4^iv—In1—In2^iii	98.61 (2)	Cu5^x—Cu4—Ce^ii	123.54 (3)
Cu5^iv—In1—In2^iii	100.18 (3)	Cu2—Cu4—Ce^ii	72.13 (2)
Cu5^v—In1—In2^iii	52.70 (2)	In1^xiv—Cu4—Ce^ii	72.04 (2)
Cu2^ii—In1—In2^iii	124.98 (4)	Cu4^xviii—Cu4—Ce^ii	60.337 (19)
In2^ii—In1—In2^iii	124.98 (4)	Cu4^xix—Cu4—Ce^ii	177.19 (5)
Cu2^iii—In1—In2^iii	0.00 (3)	Ce^xx—Cu4—Ce^ii	120.818 (17)
Cu3^iv—In1—Cu3^vii	75.65 (2)	Cu5^xiv—Cu4—Ce^iii	126.34 (4)
Cu5—In1—Cu3^vii	97.27 (2)	Cu5^xvii—Cu4—Ce^iii	74.66 (2)
Cu5^vi—In1—Cu3^vii	150.18 (2)	Cu5^ix—Cu4—Ce^iii	123.54 (3)
Cu4^iv—In1—Cu3^vii	112.30 (2)	Cu5^x—Cu4—Ce^iii	72.42 (2)
Cu5^iv—In1—Cu3^vii	51.50 (2)	Cu2—Cu4—Ce^iii	72.13 (2)
Cu5^v—In1—Cu3^vii	96.40 (3)	In1^xiv—Cu4—Ce^iii	72.04 (2)
Cu2^ii—In1—Cu3^vii	51.88 (2)	Cu4^xviii—Cu4—Ce^iii	177.19 (5)
In2^ii—In1—Cu3^vii	51.88 (2)	Cu4^xix—Cu4—Ce^iii	60.337 (19)
Cu2^iii—In1—Cu3^vii	149.09 (3)	Ce^xx—Cu4—Ce^iii	120.817 (17)
In2^iii—In1—Cu3^vii	149.09 (3)	Ce^ii—Cu4—Ce^iii	118.30 (3)
Cu3^iv—In1—Cu3^viii	75.65 (2)	Cu5^vi—Cu5—Cu4^iv	60.06 (2)
Cu5—In1—Cu3^viii	150.18 (2)	Cu5^vi—Cu5—In2^xxi	120.482 (19)
Cu5^vi—In1—Cu3^viii	97.27 (2)	Cu4^iv—Cu5—In2^xxi	120.41 (4)
Cu4^iv—In1—Cu3^viii	112.30 (2)	Cu5^vi—Cu5—Cu2^xxi	120.482 (19)
Cu5^iv—In1—Cu3^viii	96.40 (3)	Cu4^iv—Cu5—Cu2^xxi	120.41 (4)
Cu5^v—In1—Cu3^viii	51.50 (2)	In2^xxi—Cu5—Cu2^xxi	0.00 (3)
Cu2^ii—In1—Cu3^viii	149.09 (3)	Cu5^vi—Cu5—In2^ii	120.115 (19)
In2^ii—In1—Cu3^viii	149.09 (3)	Cu4^iv—Cu5—In2^ii	116.73 (4)
Cu2^iii—In1—Cu3^viii	51.88 (2)	In2^xxi—Cu5—In2^ii	110.76 (3)
In2^iii—In1—Cu3^viii	51.88 (2)	Cu2^xxi—Cu5—In2^ii	110.76 (3)
Cu3^vii—In1—Cu3^viii	112.55 (3)	Cu5^vi—Cu5—Cu2^ii	120.115 (19)
Cu5^ix—Cu2—Cu5^x	60.97 (4)	Cu4^iv—Cu5—Cu2^ii	116.73 (4)
Cu5^ix—Cu2—Cu5^ii	119.33 (3)	In2^xxi—Cu5—Cu2^ii	110.76 (3)
Cu5^x—Cu2—Cu5^ii	177.37 (4)	Cu2^xxi—Cu5—Cu2^ii	110.76 (3)
Cu5^ix—Cu2—Cu5^xi	177.37 (4)	In2^ii—Cu5—Cu2^ii	0.00 (4)
Cu5^x—Cu2—Cu5^xi	119.33 (3)	Cu5^vi—Cu5—Cu3^ii	120.014 (19)
Cu5^ii—Cu2—Cu5^xi	60.23 (4)	Cu4^iv—Cu5—Cu3^ii	178.36 (4)
Cu5^ix—Cu2—Cu4	60.47 (3)	In2^xxi—Cu5—Cu3^ii	61.11 (3)
Cu5^x—Cu2—Cu4	60.47 (3)	Cu2^xxi—Cu5—Cu3^ii	61.11 (3)
Cu5^ii—Cu2—Cu4	122.10 (3)	In2^ii—Cu5—Cu3^ii	61.71 (3)
Cu5^xi—Cu2—Cu4	122.10 (3)	Cu2^ii—Cu5—Cu3^ii	61.71 (3)
Cu5^ix—Cu2—Cu3^xii	60.13 (3)	Cu5^vi—Cu5—Cu5^xxii	180.0
Cu5^x—Cu2—Cu3^xii	60.13 (3)	Cu4^iv—Cu5—Cu5^xxii	119.95 (2)
Cu5^ii—Cu2—Cu3^xii	117.53 (3)	In2^xxi—Cu5—Cu5^xxii	59.516 (19)
Cu5^xi—Cu2—Cu3^xii	117.53 (3)	Cu2^xxi—Cu5—Cu5^xxii	59.516 (19)
Cu4—Cu2—Cu3^xii	109.81 (4)	In2^ii—Cu5—Cu5^xxii	59.886 (19)
Cu5^ix—Cu2—Cu3	123.01 (3)	Cu2^ii—Cu5—Cu5^xxii	59.886 (19)
Cu5^x—Cu2—Cu3	123.00 (3)	Cu3^ii—Cu5—Cu5^xxii	59.985 (19)
Cu5^ii—Cu2—Cu3	59.29 (3)	Cu5^vi—Cu5—Cu4^xxi	119.85 (2)
Cu5^xi—Cu2—Cu3	59.29 (3)	Cu4^iv—Cu5—Cu4^xxi	69.90 (2)
Cu4—Cu2—Cu3	74.09 (3)	In2^xxi—Cu5—Cu4^xxi	60.91 (3)
Cu3^xii—Cu2—Cu3	176.11 (4)	Cu2^xxi—Cu5—Cu4^xxi	60.91 (3)
Cu5^ix—Cu2—In1^ii	63.24 (2)	In2^ii—Cu5—Cu4^xxi	110.66 (3)
Cu5^x—Cu2—In1^ii	116.71 (3)	Cu2^ii—Cu5—Cu4^xxi	110.66 (3)
Cu5^ii—Cu2—In1^ii	62.25 (2)	Cu3^ii—Cu5—Cu4^xxi	110.96 (3)
Cu5^xi—Cu2—In1^ii	115.11 (3)	Cu5^xxii—Cu5—Cu4^xxi	60.15 (2)
Cu4—Cu2—In1^ii	112.25 (2)	Cu5^vi—Cu5—In1	63.542 (16)
Cu3^xii—Cu2—In1^ii	67.840 (19)	Cu4^iv—Cu5—In1	63.98 (3)
Cu3—Cu2—In1^ii	110.99 (2)	In2^xxi—Cu5—In1	174.87 (3)
Cu5^ix—Cu2—In1^iii	116.71 (3)	Cu2^xxi—Cu5—In1	174.87 (3)
Cu5^x—Cu2—In1^iii	63.24 (2)	In2^ii—Cu5—In1	64.15 (2)
Cu5^ii—Cu2—In1^iii	115.11 (3)	Cu2^ii—Cu5—In1	64.15 (2)
Cu5^xi—Cu2—In1^iii	62.25 (2)	Cu3^ii—Cu5—In1	114.47 (3)
Cu4—Cu2—In1^iii	112.25 (2)	Cu5^xxii—Cu5—In1	116.459 (16)
Cu3^xii—Cu2—In1^iii	67.839 (19)	Cu4^xxi—Cu5—In1	120.70 (3)
Cu3—Cu2—In1^iii	110.99 (2)	Cu5^vi—Cu5—In1^xiv	63.815 (16)
In1^ii—Cu2—In1^iii	124.98 (4)	Cu4^iv—Cu5—In1^xiv	112.60 (3)
Cu5^ix—Cu2—Ce^ii	67.42 (2)	In2^xxi—Cu5—In1^xiv	64.06 (2)
Cu5^x—Cu2—Ce^ii	113.66 (3)	Cu2^xxi—Cu5—In1^xiv	64.06 (2)
Cu5^ii—Cu2—Ce^ii	68.39 (2)	In2^ii—Cu5—In1^xiv	122.12 (3)
Cu5^xi—Cu2—Ce^ii	114.11 (3)	Cu2^ii—Cu5—In1^xiv	122.12 (3)
Cu4—Cu2—Ce^ii	59.096 (17)	Cu3^ii—Cu5—In1^xiv	68.48 (2)
Cu3^xii—Cu2—Ce^ii	121.501 (19)	Cu5^xxii—Cu5—In1^xiv	116.184 (16)
Cu3—Cu2—Ce^ii	60.197 (17)	Cu4^xxi—Cu5—In1^xiv	113.25 (3)
In1^ii—Cu2—Ce^ii	66.798 (13)	In1—Cu5—In1^xiv	117.57 (3)
In1^iii—Cu2—Ce^ii	168.21 (3)	Cu5^vi—Cu5—Ce^xiv	67.558 (14)
Cu5^ix—Cu2—Ce^iii	113.66 (3)	Cu4^iv—Cu5—Ce^xiv	59.47 (3)
Cu5^x—Cu2—Ce^iii	67.42 (2)	In2^xxi—Cu5—Ce^xiv	67.20 (2)
Cu5^ii—Cu2—Ce^iii	114.11 (3)	Cu2^xxi—Cu5—Ce^xiv	67.20 (2)
Cu5^xi—Cu2—Ce^iii	68.39 (2)	In2^ii—Cu5—Ce^xiv	169.54 (3)
Cu4—Cu2—Ce^iii	59.096 (17)	Cu2^ii—Cu5—Ce^xiv	169.54 (3)
Cu3^xii—Cu2—Ce^iii	121.501 (19)	Cu3^ii—Cu5—Ce^xiv	122.16 (3)
Cu3—Cu2—Ce^iii	60.197 (17)	Cu5^xxii—Cu5—Ce^xiv	112.441 (14)
In1^ii—Cu2—Ce^iii	168.21 (3)	Cu4^xxi—Cu5—Ce^xiv	59.094 (19)
In1^iii—Cu2—Ce^iii	66.798 (13)	In1—Cu5—Ce^xiv	117.91 (3)
Ce^ii—Cu2—Ce^iii	101.42 (2)	In1^xiv—Cu5—Ce^xiv	66.93 (2)

Symmetry codes: (i) x−1, y, z; (ii) −x+1, −y, −z+1; (iii) −x+1, −y+1, −z+1; (iv) x−1/2, y, −z+1/2; (v) x−1/2, −y+1/2, −z+1/2; (vi) x, −y+1/2, z; (vii) −x+1/2, −y, z−1/2; (viii) −x+1/2, −y+1, z−1/2; (ix) −x+3/2, −y, z+1/2; (x) −x+3/2, y+1/2, z+1/2; (xi) −x+1, y+1/2, −z+1; (xii) x+1/2, y, −z+3/2; (xiii) x−1/2, y, −z+3/2; (xiv) x+1/2, y, −z+1/2; (xv) −x+1/2, −y, z+1/2; (xvi) −x+1/2, −y+1, z+1/2; (xvii) x+1/2, −y+1/2, −z+1/2; (xviii) −x+2, −y, −z+1; (xix) −x+2, −y+1, −z+1; (xx) x+1, y, z; (xxi) −x+3/2, −y, z−1/2; (xxii) x, −y−1/2, z.