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Large single crystals of the title compound, cerium copper indium, were synthesized from the elements using a eutectic Cu/In mixture as a solvent. CeCu5-xIn1+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 CeCu4.38In1.62 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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805012249/hb6184sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805012249/hb6184Isup2.hkl
Contains datablock I

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

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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 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.

cerium copper indium top
Crystal data top
CeCu4.82In1.17F(000) = 1022
Mr = 581.61Dx = 8.402 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 1436 reflections
a = 8.4056 (7) Åθ = 3.1–26.4°
b = 5.0939 (4) ŵ = 37.16 mm1
c = 10.7380 (8) ÅT = 93 K
V = 459.77 (6) Å3Plate, grey
Z = 40.08 × 0.08 × 0.04 mm
Data collection top
Bruker APEX 1000
diffractometer
501 independent reflections
Radiation source: fine-focus sealed tube448 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
Detector resolution: 8.3 pixels mm-1θmax = 26.4°, θmin = 3.1°
ω scansh = 810
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
k = 55
Tmin = 0.08, Tmax = 0.226l = 134
1436 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.020 w = 1/[σ2(Fo2) + (0.024P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.050(Δ/σ)max < 0.001
S = 1.23Δρmax = 1.11 e Å3
501 reflectionsΔρmin = 1.11 e Å3
42 parametersExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0058 (3)
Special details top

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 (Å2) top
xyzUiso*/UeqOcc. (<1)
Ce0.25584 (5)0.25000.44117 (4)0.00549 (19)
In10.13940 (6)0.25000.13695 (5)0.0051 (2)
Cu20.81669 (10)0.25000.74439 (7)0.0042 (3)0.822 (6)
In20.81669 (10)0.25000.74439 (7)0.0042 (3)0.178 (6)
Cu30.55859 (12)0.25000.60450 (8)0.0065 (3)
Cu40.91630 (11)0.25000.51513 (8)0.0046 (3)
Cu50.43306 (8)0.00299 (15)0.18785 (5)0.0054 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ce0.0078 (3)0.0019 (4)0.0068 (3)0.0000.00057 (16)0.000
In10.0065 (3)0.0055 (5)0.0033 (3)0.0000.00015 (19)0.000
Cu20.0064 (5)0.0028 (8)0.0035 (5)0.0000.0002 (3)0.000
In20.0064 (5)0.0028 (8)0.0035 (5)0.0000.0002 (3)0.000
Cu30.0108 (5)0.0041 (9)0.0047 (5)0.0000.0004 (4)0.000
Cu40.0091 (5)0.0009 (8)0.0036 (5)0.0000.0011 (3)0.000
Cu50.0102 (4)0.0018 (6)0.0041 (4)0.0003 (3)0.0003 (2)0.0003 (3)
Geometric parameters (Å, º) top
Ce—Cu4i2.9625 (10)Cu2—Ceii3.2907 (6)
Ce—Cu4ii2.9666 (5)Cu2—Ceiii3.2908 (6)
Ce—Cu4iii2.9666 (5)Cu2—Cexii3.4150 (9)
Ce—Cu3ii3.0266 (6)Cu3—Cu5ii2.5763 (10)
Ce—Cu3iii3.0266 (6)Cu3—Cu5xi2.5763 (10)
Ce—Cu33.0906 (11)Cu3—In2xiii2.6014 (12)
Ce—In2ii3.2907 (6)Cu3—Cu2xiii2.6014 (12)
Ce—Cu2ii3.2907 (6)Cu3—In1xiv2.6802 (10)
Ce—In2iii3.2907 (6)Cu3—Ceii3.0266 (6)
Ce—Cu2iii3.2907 (6)Cu3—Ceiii3.0266 (6)
Ce—Cu5iv3.2960 (8)Cu3—In1xv3.0624 (6)
Ce—Cu5v3.2960 (8)Cu3—In1xvi3.0624 (6)
In1—Cu3iv2.6802 (10)Cu4—Cu5xiv2.5206 (10)
In1—Cu52.8240 (9)Cu4—Cu5xvii2.5206 (10)
In1—Cu5vi2.8240 (9)Cu4—Cu5ix2.5892 (10)
In1—Cu4iv2.8432 (11)Cu4—Cu5x2.5892 (10)
In1—Cu5iv2.8514 (8)Cu4—In1xiv2.8432 (11)
In1—Cu5v2.8514 (8)Cu4—Cu4xviii2.9278 (9)
In1—Cu2ii2.8717 (5)Cu4—Cu4xix2.9278 (9)
In1—In2ii2.8717 (5)Cu4—Cexx2.9624 (10)
In1—Cu2iii2.8717 (5)Cu4—Ceii2.9666 (5)
In1—In2iii2.8717 (5)Cu4—Ceiii2.9666 (5)
In1—Cu3vii3.0624 (6)Cu5—Cu5vi2.5165 (16)
In1—Cu3viii3.0624 (6)Cu5—Cu4iv2.5206 (10)
Cu2—Cu5ix2.5404 (10)Cu5—In2xxi2.5404 (10)
Cu2—Cu5x2.5405 (10)Cu5—Cu2xxi2.5404 (10)
Cu2—Cu5ii2.5685 (10)Cu5—In2ii2.5686 (10)
Cu2—Cu5xi2.5685 (10)Cu5—Cu2ii2.5686 (10)
Cu2—Cu42.6003 (12)Cu5—Cu3ii2.5763 (10)
Cu2—Cu3xii2.6013 (12)Cu5—Cu5xxii2.5774 (16)
Cu2—Cu32.6388 (12)Cu5—Cu4xxi2.5892 (10)
Cu2—In1ii2.8717 (5)Cu5—In1xiv2.8514 (8)
Cu2—In1iii2.8717 (5)Cu5—Cexiv3.2960 (8)
Cu4i—Ce—Cu4ii59.182 (17)Cu5ix—Cu2—Cexii111.12 (3)
Cu4i—Ce—Cu4iii59.182 (17)Cu5x—Cu2—Cexii111.12 (3)
Cu4ii—Ce—Cu4iii118.30 (3)Cu5ii—Cu2—Cexii66.27 (2)
Cu4i—Ce—Cu3ii122.680 (17)Cu5xi—Cu2—Cexii66.27 (2)
Cu4ii—Ce—Cu3ii63.55 (2)Cu4—Cu2—Cexii169.83 (4)
Cu4iii—Ce—Cu3ii178.13 (3)Cu3xii—Cu2—Cexii60.02 (3)
Cu4i—Ce—Cu3iii122.680 (17)Cu3—Cu2—Cexii116.08 (3)
Cu4ii—Ce—Cu3iii178.13 (3)In1ii—Cu2—Cexii65.200 (19)
Cu4iii—Ce—Cu3iii63.55 (2)In1iii—Cu2—Cexii65.200 (19)
Cu3ii—Ce—Cu3iii114.60 (3)Ceii—Cu2—Cexii124.815 (14)
Cu4i—Ce—Cu3129.88 (3)Ceiii—Cu2—Cexii124.814 (14)
Cu4ii—Ce—Cu3108.17 (2)Cu5ii—Cu3—Cu5xi60.03 (4)
Cu4iii—Ce—Cu3108.17 (2)Cu5ii—Cu3—In2xiii58.76 (3)
Cu3ii—Ce—Cu370.59 (2)Cu5xi—Cu3—In2xiii58.76 (3)
Cu3iii—Ce—Cu370.59 (2)Cu5ii—Cu3—Cu2xiii58.76 (3)
Cu4i—Ce—In2ii89.07 (2)Cu5xi—Cu3—Cu2xiii58.76 (3)
Cu4ii—Ce—In2ii48.77 (2)In2xiii—Cu3—Cu2xiii0.00 (2)
Cu4iii—Ce—In2ii132.06 (2)Cu5ii—Cu3—Cu259.00 (3)
Cu3ii—Ce—In2ii49.16 (2)Cu5xi—Cu3—Cu259.00 (3)
Cu3iii—Ce—In2ii130.44 (2)In2xiii—Cu3—Cu2106.71 (3)
Cu3—Ce—In2ii119.747 (17)Cu2xiii—Cu3—Cu2106.71 (3)
Cu4i—Ce—Cu2ii89.07 (2)Cu5ii—Cu3—In1xiv146.13 (3)
Cu4ii—Ce—Cu2ii48.77 (2)Cu5xi—Cu3—In1xiv146.13 (3)
Cu4iii—Ce—Cu2ii132.06 (2)In2xiii—Cu3—In1xiv143.27 (5)
Cu3ii—Ce—Cu2ii49.16 (2)Cu2xiii—Cu3—In1xiv143.27 (5)
Cu3iii—Ce—Cu2ii130.44 (2)Cu2—Cu3—In1xiv110.02 (4)
Cu3—Ce—Cu2ii119.747 (17)Cu5ii—Cu3—Ceii72.86 (2)
In2ii—Ce—Cu2ii0.00 (4)Cu5xi—Cu3—Ceii123.17 (4)
Cu4i—Ce—In2iii89.07 (2)In2xiii—Cu3—Ceii120.258 (18)
Cu4ii—Ce—In2iii132.06 (2)Cu2xiii—Cu3—Ceii120.258 (18)
Cu4iii—Ce—In2iii48.77 (2)Cu2—Cu3—Ceii70.64 (2)
Cu3ii—Ce—In2iii130.44 (2)In1xiv—Cu3—Ceii73.30 (2)
Cu3iii—Ce—In2iii49.16 (2)Cu5ii—Cu3—Ceiii123.17 (4)
Cu3—Ce—In2iii119.746 (17)Cu5xi—Cu3—Ceiii72.86 (2)
In2ii—Ce—In2iii101.42 (2)In2xiii—Cu3—Ceiii120.257 (18)
Cu2ii—Ce—In2iii101.42 (2)Cu2xiii—Cu3—Ceiii120.257 (18)
Cu4i—Ce—Cu2iii89.07 (2)Cu2—Cu3—Ceiii70.64 (2)
Cu4ii—Ce—Cu2iii132.06 (2)In1xiv—Cu3—Ceiii73.30 (2)
Cu4iii—Ce—Cu2iii48.77 (2)Ceii—Cu3—Ceiii114.60 (3)
Cu3ii—Ce—Cu2iii130.44 (2)Cu5ii—Cu3—In1xv60.02 (2)
Cu3iii—Ce—Cu2iii49.16 (2)Cu5xi—Cu3—In1xv109.41 (3)
Cu3—Ce—Cu2iii119.746 (17)In2xiii—Cu3—In1xv60.281 (19)
In2ii—Ce—Cu2iii101.42 (2)Cu2xiii—Cu3—In1xv60.281 (19)
Cu2ii—Ce—Cu2iii101.42 (2)Cu2—Cu3—In1xv112.46 (2)
In2iii—Ce—Cu2iii0.00 (4)In1xiv—Cu3—In1xv104.35 (2)
Cu4i—Ce—Cu5iv47.13 (2)Ceii—Cu3—In1xv66.337 (12)
Cu4ii—Ce—Cu5iv48.49 (2)Ceiii—Cu3—In1xv176.75 (4)
Cu4iii—Ce—Cu5iv89.58 (2)Cu5ii—Cu3—In1xvi109.41 (3)
Cu3ii—Ce—Cu5iv92.00 (2)Cu5xi—Cu3—In1xvi60.02 (2)
Cu3iii—Ce—Cu5iv132.64 (2)In2xiii—Cu3—In1xvi60.281 (19)
Cu3—Ce—Cu5iv156.393 (15)Cu2xiii—Cu3—In1xvi60.281 (19)
In2ii—Ce—Cu5iv45.372 (19)Cu2—Cu3—In1xvi112.46 (2)
Cu2ii—Ce—Cu5iv45.372 (19)In1xiv—Cu3—In1xvi104.35 (2)
In2iii—Ce—Cu5iv83.59 (2)Ceii—Cu3—In1xvi176.75 (4)
Cu2iii—Ce—Cu5iv83.59 (2)Ceiii—Cu3—In1xvi66.337 (12)
Cu4i—Ce—Cu5v47.130 (19)In1xv—Cu3—In1xvi112.55 (3)
Cu4ii—Ce—Cu5v89.58 (2)Cu5ii—Cu3—Ce120.90 (4)
Cu4iii—Ce—Cu5v48.49 (2)Cu5xi—Cu3—Ce120.90 (4)
Cu3ii—Ce—Cu5v132.64 (2)In2xiii—Cu3—Ce73.17 (3)
Cu3iii—Ce—Cu5v92.00 (2)Cu2xiii—Cu3—Ce73.17 (3)
Cu3—Ce—Cu5v156.393 (15)Cu2—Cu3—Ce179.88 (4)
In2ii—Ce—Cu5v83.59 (2)In1xiv—Cu3—Ce70.11 (3)
Cu2ii—Ce—Cu5v83.59 (2)Ceii—Cu3—Ce109.41 (2)
In2iii—Ce—Cu5v45.372 (19)Ceiii—Cu3—Ce109.41 (2)
Cu2iii—Ce—Cu5v45.372 (19)In1xv—Cu3—Ce67.49 (2)
Cu5iv—Ce—Cu5v44.88 (3)In1xvi—Cu3—Ce67.49 (2)
Cu3iv—In1—Cu5114.13 (3)Cu5xiv—Cu4—Cu5xvii59.89 (4)
Cu3iv—In1—Cu5vi114.13 (3)Cu5xiv—Cu4—Cu5ix110.10 (2)
Cu5—In1—Cu5vi52.92 (3)Cu5xvii—Cu4—Cu5ix147.20 (4)
Cu3iv—In1—Cu4iv69.63 (3)Cu5xiv—Cu4—Cu5x147.20 (4)
Cu5—In1—Cu4iv52.82 (2)Cu5xvii—Cu4—Cu5x110.10 (2)
Cu5vi—In1—Cu4iv52.82 (2)Cu5ix—Cu4—Cu5x59.70 (4)
Cu3iv—In1—Cu5iv118.95 (3)Cu5xiv—Cu4—Cu2146.79 (3)
Cu5—In1—Cu5iv101.97 (2)Cu5xvii—Cu4—Cu2146.79 (3)
Cu5vi—In1—Cu5iv126.91 (2)Cu5ix—Cu4—Cu258.62 (3)
Cu4iv—In1—Cu5iv151.267 (19)Cu5x—Cu4—Cu258.62 (3)
Cu3iv—In1—Cu5v118.95 (3)Cu5xiv—Cu4—In1xiv63.20 (3)
Cu5—In1—Cu5v126.91 (2)Cu5xvii—Cu4—In1xiv63.20 (3)
Cu5vi—In1—Cu5v101.97 (2)Cu5ix—Cu4—In1xiv144.27 (3)
Cu4iv—In1—Cu5v151.267 (19)Cu5x—Cu4—In1xiv144.27 (3)
Cu5iv—In1—Cu5v52.37 (3)Cu2—Cu4—In1xiv106.27 (4)
Cu3iv—In1—Cu2ii117.502 (18)Cu5xiv—Cu4—Cu4xviii56.15 (3)
Cu5—In1—Cu2ii53.60 (2)Cu5xvii—Cu4—Cu4xviii108.15 (5)
Cu5vi—In1—Cu2ii101.36 (3)Cu5ix—Cu4—Cu4xviii53.95 (3)
Cu4iv—In1—Cu2ii98.61 (2)Cu5x—Cu4—Cu4xviii106.11 (5)
Cu5iv—In1—Cu2ii52.70 (2)Cu2—Cu4—Cu4xviii105.06 (4)
Cu5v—In1—Cu2ii100.18 (3)In1xiv—Cu4—Cu4xviii109.25 (4)
Cu3iv—In1—In2ii117.502 (18)Cu5xiv—Cu4—Cu4xix108.15 (5)
Cu5—In1—In2ii53.60 (2)Cu5xvii—Cu4—Cu4xix56.15 (3)
Cu5vi—In1—In2ii101.36 (3)Cu5ix—Cu4—Cu4xix106.11 (5)
Cu4iv—In1—In2ii98.61 (2)Cu5x—Cu4—Cu4xix53.95 (3)
Cu5iv—In1—In2ii52.70 (2)Cu2—Cu4—Cu4xix105.06 (4)
Cu5v—In1—In2ii100.18 (3)In1xiv—Cu4—Cu4xix109.25 (4)
Cu2ii—In1—In2ii0.00 (4)Cu4xviii—Cu4—Cu4xix120.90 (6)
Cu3iv—In1—Cu2iii117.502 (18)Cu5xiv—Cu4—Cexx73.40 (3)
Cu5—In1—Cu2iii101.36 (3)Cu5xvii—Cu4—Cexx73.40 (3)
Cu5vi—In1—Cu2iii53.60 (2)Cu5ix—Cu4—Cexx73.79 (3)
Cu4iv—In1—Cu2iii98.61 (2)Cu5x—Cu4—Cexx73.79 (3)
Cu5iv—In1—Cu2iii100.18 (3)Cu2—Cu4—Cexx124.33 (4)
Cu5v—In1—Cu2iii52.70 (2)In1xiv—Cu4—Cexx129.40 (3)
Cu2ii—In1—Cu2iii124.98 (4)Cu4xviii—Cu4—Cexx60.48 (3)
In2ii—In1—Cu2iii124.98 (4)Cu4xix—Cu4—Cexx60.48 (3)
Cu3iv—In1—In2iii117.502 (18)Cu5xiv—Cu4—Ceii74.66 (2)
Cu5—In1—In2iii101.36 (3)Cu5xvii—Cu4—Ceii126.34 (4)
Cu5vi—In1—In2iii53.60 (2)Cu5ix—Cu4—Ceii72.42 (2)
Cu4iv—In1—In2iii98.61 (2)Cu5x—Cu4—Ceii123.54 (3)
Cu5iv—In1—In2iii100.18 (3)Cu2—Cu4—Ceii72.13 (2)
Cu5v—In1—In2iii52.70 (2)In1xiv—Cu4—Ceii72.04 (2)
Cu2ii—In1—In2iii124.98 (4)Cu4xviii—Cu4—Ceii60.337 (19)
In2ii—In1—In2iii124.98 (4)Cu4xix—Cu4—Ceii177.19 (5)
Cu2iii—In1—In2iii0.00 (3)Cexx—Cu4—Ceii120.818 (17)
Cu3iv—In1—Cu3vii75.65 (2)Cu5xiv—Cu4—Ceiii126.34 (4)
Cu5—In1—Cu3vii97.27 (2)Cu5xvii—Cu4—Ceiii74.66 (2)
Cu5vi—In1—Cu3vii150.18 (2)Cu5ix—Cu4—Ceiii123.54 (3)
Cu4iv—In1—Cu3vii112.30 (2)Cu5x—Cu4—Ceiii72.42 (2)
Cu5iv—In1—Cu3vii51.50 (2)Cu2—Cu4—Ceiii72.13 (2)
Cu5v—In1—Cu3vii96.40 (3)In1xiv—Cu4—Ceiii72.04 (2)
Cu2ii—In1—Cu3vii51.88 (2)Cu4xviii—Cu4—Ceiii177.19 (5)
In2ii—In1—Cu3vii51.88 (2)Cu4xix—Cu4—Ceiii60.337 (19)
Cu2iii—In1—Cu3vii149.09 (3)Cexx—Cu4—Ceiii120.817 (17)
In2iii—In1—Cu3vii149.09 (3)Ceii—Cu4—Ceiii118.30 (3)
Cu3iv—In1—Cu3viii75.65 (2)Cu5vi—Cu5—Cu4iv60.06 (2)
Cu5—In1—Cu3viii150.18 (2)Cu5vi—Cu5—In2xxi120.482 (19)
Cu5vi—In1—Cu3viii97.27 (2)Cu4iv—Cu5—In2xxi120.41 (4)
Cu4iv—In1—Cu3viii112.30 (2)Cu5vi—Cu5—Cu2xxi120.482 (19)
Cu5iv—In1—Cu3viii96.40 (3)Cu4iv—Cu5—Cu2xxi120.41 (4)
Cu5v—In1—Cu3viii51.50 (2)In2xxi—Cu5—Cu2xxi0.00 (3)
Cu2ii—In1—Cu3viii149.09 (3)Cu5vi—Cu5—In2ii120.115 (19)
In2ii—In1—Cu3viii149.09 (3)Cu4iv—Cu5—In2ii116.73 (4)
Cu2iii—In1—Cu3viii51.88 (2)In2xxi—Cu5—In2ii110.76 (3)
In2iii—In1—Cu3viii51.88 (2)Cu2xxi—Cu5—In2ii110.76 (3)
Cu3vii—In1—Cu3viii112.55 (3)Cu5vi—Cu5—Cu2ii120.115 (19)
Cu5ix—Cu2—Cu5x60.97 (4)Cu4iv—Cu5—Cu2ii116.73 (4)
Cu5ix—Cu2—Cu5ii119.33 (3)In2xxi—Cu5—Cu2ii110.76 (3)
Cu5x—Cu2—Cu5ii177.37 (4)Cu2xxi—Cu5—Cu2ii110.76 (3)
Cu5ix—Cu2—Cu5xi177.37 (4)In2ii—Cu5—Cu2ii0.00 (4)
Cu5x—Cu2—Cu5xi119.33 (3)Cu5vi—Cu5—Cu3ii120.014 (19)
Cu5ii—Cu2—Cu5xi60.23 (4)Cu4iv—Cu5—Cu3ii178.36 (4)
Cu5ix—Cu2—Cu460.47 (3)In2xxi—Cu5—Cu3ii61.11 (3)
Cu5x—Cu2—Cu460.47 (3)Cu2xxi—Cu5—Cu3ii61.11 (3)
Cu5ii—Cu2—Cu4122.10 (3)In2ii—Cu5—Cu3ii61.71 (3)
Cu5xi—Cu2—Cu4122.10 (3)Cu2ii—Cu5—Cu3ii61.71 (3)
Cu5ix—Cu2—Cu3xii60.13 (3)Cu5vi—Cu5—Cu5xxii180.0
Cu5x—Cu2—Cu3xii60.13 (3)Cu4iv—Cu5—Cu5xxii119.95 (2)
Cu5ii—Cu2—Cu3xii117.53 (3)In2xxi—Cu5—Cu5xxii59.516 (19)
Cu5xi—Cu2—Cu3xii117.53 (3)Cu2xxi—Cu5—Cu5xxii59.516 (19)
Cu4—Cu2—Cu3xii109.81 (4)In2ii—Cu5—Cu5xxii59.886 (19)
Cu5ix—Cu2—Cu3123.01 (3)Cu2ii—Cu5—Cu5xxii59.886 (19)
Cu5x—Cu2—Cu3123.00 (3)Cu3ii—Cu5—Cu5xxii59.985 (19)
Cu5ii—Cu2—Cu359.29 (3)Cu5vi—Cu5—Cu4xxi119.85 (2)
Cu5xi—Cu2—Cu359.29 (3)Cu4iv—Cu5—Cu4xxi69.90 (2)
Cu4—Cu2—Cu374.09 (3)In2xxi—Cu5—Cu4xxi60.91 (3)
Cu3xii—Cu2—Cu3176.11 (4)Cu2xxi—Cu5—Cu4xxi60.91 (3)
Cu5ix—Cu2—In1ii63.24 (2)In2ii—Cu5—Cu4xxi110.66 (3)
Cu5x—Cu2—In1ii116.71 (3)Cu2ii—Cu5—Cu4xxi110.66 (3)
Cu5ii—Cu2—In1ii62.25 (2)Cu3ii—Cu5—Cu4xxi110.96 (3)
Cu5xi—Cu2—In1ii115.11 (3)Cu5xxii—Cu5—Cu4xxi60.15 (2)
Cu4—Cu2—In1ii112.25 (2)Cu5vi—Cu5—In163.542 (16)
Cu3xii—Cu2—In1ii67.840 (19)Cu4iv—Cu5—In163.98 (3)
Cu3—Cu2—In1ii110.99 (2)In2xxi—Cu5—In1174.87 (3)
Cu5ix—Cu2—In1iii116.71 (3)Cu2xxi—Cu5—In1174.87 (3)
Cu5x—Cu2—In1iii63.24 (2)In2ii—Cu5—In164.15 (2)
Cu5ii—Cu2—In1iii115.11 (3)Cu2ii—Cu5—In164.15 (2)
Cu5xi—Cu2—In1iii62.25 (2)Cu3ii—Cu5—In1114.47 (3)
Cu4—Cu2—In1iii112.25 (2)Cu5xxii—Cu5—In1116.459 (16)
Cu3xii—Cu2—In1iii67.839 (19)Cu4xxi—Cu5—In1120.70 (3)
Cu3—Cu2—In1iii110.99 (2)Cu5vi—Cu5—In1xiv63.815 (16)
In1ii—Cu2—In1iii124.98 (4)Cu4iv—Cu5—In1xiv112.60 (3)
Cu5ix—Cu2—Ceii67.42 (2)In2xxi—Cu5—In1xiv64.06 (2)
Cu5x—Cu2—Ceii113.66 (3)Cu2xxi—Cu5—In1xiv64.06 (2)
Cu5ii—Cu2—Ceii68.39 (2)In2ii—Cu5—In1xiv122.12 (3)
Cu5xi—Cu2—Ceii114.11 (3)Cu2ii—Cu5—In1xiv122.12 (3)
Cu4—Cu2—Ceii59.096 (17)Cu3ii—Cu5—In1xiv68.48 (2)
Cu3xii—Cu2—Ceii121.501 (19)Cu5xxii—Cu5—In1xiv116.184 (16)
Cu3—Cu2—Ceii60.197 (17)Cu4xxi—Cu5—In1xiv113.25 (3)
In1ii—Cu2—Ceii66.798 (13)In1—Cu5—In1xiv117.57 (3)
In1iii—Cu2—Ceii168.21 (3)Cu5vi—Cu5—Cexiv67.558 (14)
Cu5ix—Cu2—Ceiii113.66 (3)Cu4iv—Cu5—Cexiv59.47 (3)
Cu5x—Cu2—Ceiii67.42 (2)In2xxi—Cu5—Cexiv67.20 (2)
Cu5ii—Cu2—Ceiii114.11 (3)Cu2xxi—Cu5—Cexiv67.20 (2)
Cu5xi—Cu2—Ceiii68.39 (2)In2ii—Cu5—Cexiv169.54 (3)
Cu4—Cu2—Ceiii59.096 (17)Cu2ii—Cu5—Cexiv169.54 (3)
Cu3xii—Cu2—Ceiii121.501 (19)Cu3ii—Cu5—Cexiv122.16 (3)
Cu3—Cu2—Ceiii60.197 (17)Cu5xxii—Cu5—Cexiv112.441 (14)
In1ii—Cu2—Ceiii168.21 (3)Cu4xxi—Cu5—Cexiv59.094 (19)
In1iii—Cu2—Ceiii66.798 (13)In1—Cu5—Cexiv117.91 (3)
Ceii—Cu2—Ceiii101.42 (2)In1xiv—Cu5—Cexiv66.93 (2)
Symmetry codes: (i) x1, y, z; (ii) x+1, y, z+1; (iii) x+1, y+1, z+1; (iv) x1/2, y, z+1/2; (v) x1/2, y+1/2, z+1/2; (vi) x, y+1/2, z; (vii) x+1/2, y, z1/2; (viii) x+1/2, y+1, z1/2; (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) x1/2, 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, z1/2; (xxii) x, y1/2, z.
 

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