Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768101017918/os0079sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768101017918/os0079sup2.hkl |
Data collection: Oxford Diffraction Ltd, 2001. CrysAlis Software System, Vertion 1.166. Oxford. England.; cell refinement: CRYSALIS DATA REDUCTION (KM4 Software, Version 1.164 (release 08.06.00 CrysAlis164)); data reduction: CRYSALIS DATA REDUCTION (KM4 Software, Version 1.164 (release 08.06.00 CrysAlis164)); program(s) used to refine structure: Jana2000 (V.Petricek & M.Dusek, 2001).
Ta30 | Dx = 16.287 Mg m−3 |
Mr = 5428.4 | Mo Kα radiation, λ = 0.71069 Å |
Tetragonal, P421m | Cell parameters from 2054 reflections |
a = 10.211 (3) Å | θ = 3.8–51.7° |
c = 5.3064 (10) Å | µ = 147.48 mm−1 |
V = 553.3 (2) Å3 | T = 295 K |
Z = 1 | Isometric, silver |
F(000) = 2190 | 0.02 × 0.02 × 0.02 × 0.02 (radius) mm |
KM4CCD diffractometer | 1398 reflections with 5 |
ο scans | Rint = 0.145 |
Absorption correction: for a sphere | θmax = 51.9°, θmin = 3.8° |
Tmin = 0.028, Tmax = 0.086 | h = −15→15 |
15963 measured reflections | k = −21→21 |
3114 independent reflections | l = 0→11 |
Refinement on F | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
R[F2 > 2σ(F2)] = 0.057 | (Δ/σ)max = 0.006 |
wR(F2) = 0.030 | Δρmax = 19.99 e Å−3 |
S = 3.88 | Δρmin = −11.39 e Å−3 |
1398 reflections | Extinction correction: B-C type 1 Gaussian isotropic |
230 parameters | Extinction coefficient: 0.00150 (13) |
Primary atom site location: Paterson function |
Refinement. The unit cell parameters were refined from 2054 diffraction reflections with F2 > 7σ(F2). Taken into account high values of R(avr)(see 'diffraction special details'), only the most strong unequal reflections were used for the structure refinement. The number 1398F > 5σ(F) has provided the ratio reflections to parameters > 6. The estimated number of unequal reflections is 3300 for the -42m point group. The number of measured unequal reflection is 3114F > 1.17σ(F). The full matrix refinement with anharmonic thermal displacement (Gram-Charlier expansion up to 5th rang) was performed for 6 Ta positions up to R = 0.0566 (s = 3.64) Unusual high maximum of difference electron density (20 e/A3) is interpreted as additional intercalated Ta atom: Ta7 - (x, y, z, q, B) = (0.829, 0.329, 0.247, 0.011 (2), 1.0). Including Ta7 in the refinement leads to decrease of the maximum difference density to 14.22 e/A3, R to 0.0560 and s to 3.61. Checking Fourier synthesis F(cal) does not show additional Ta7 position. |
x | y | z | Uiso*/Ueq | ||
Ta1 | 0.5 | 0 | 0.228 (2) | 0.0132 (11) | |
Ta5 | 0.8142 (6) | 0.3142 (6) | 0.0026 (14) | 0.0195 (13) | |
Ta3 | 0.0343 (3) | 0.1267 (4) | 0.2546 (15) | 0.0291 (12) | |
Ta4 | 0.6033 (4) | 0.1033 (4) | 0.764 (2) | 0.0279 (7) | |
Ta2 | 0.7598 (3) | 0.0677 (3) | 0.2350 (12) | 0.0152 (7) | |
Ta6 | 0.3196 (5) | 0.1804 (5) | 0.4912 (12) | 0.0194 (15) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ta1 | 0.0152 (16) | 0.0152 (16) | 0.009 (2) | −0.005 (2) | 0 | 0 |
Ta5 | 0.017 (2) | 0.017 (2) | 0.024 (3) | 0.008 (2) | −0.0067 (15) | −0.0067 (15) |
Ta3 | 0.0202 (17) | 0.0178 (18) | 0.049 (2) | 0.0071 (12) | −0.016 (2) | −0.018 (2) |
Ta4 | 0.0194 (16) | 0.0194 (16) | 0.044735 | 0.0035 (18) | −0.013 (2) | −0.013 (2) |
Ta2 | 0.0145 (12) | 0.0187 (12) | 0.0123 (13) | 0.0024 (8) | 0.0006 (17) | −0.0004 (18) |
Ta6 | 0.018 (2) | 0.018 (2) | 0.021 (3) | −0.002 (2) | 0.0054 (17) | −0.0054 (17) |
Ta1—Ta5i | 2.948 (8) | Ta5—Ta6xvi | 2.687 (10) |
Ta1—Ta5ii | 2.948 (8) | Ta3—Ta3xvii | 3.300 (10) |
Ta1—Ta4iii | 2.876 (14) | Ta3—Ta3xviii | 3.222 (10) |
Ta1—Ta4 | 3.214 (15) | Ta3—Ta3xix | 2.681 (5) |
Ta1—Ta4iv | 2.876 (14) | Ta3—Ta3xx | 3.300 (10) |
Ta1—Ta4v | 3.214 (15) | Ta3—Ta3xxi | 3.222 (10) |
Ta1—Ta2 | 2.742 (3) | Ta3—Ta4xxii | 2.847 (6) |
Ta1—Ta2v | 2.742 (3) | Ta3—Ta2xxiii | 2.868 (5) |
Ta1—Ta2vi | 2.742 (3) | Ta3—Ta2i | 2.865 (9) |
Ta1—Ta2vii | 2.742 (3) | Ta3—Ta2xxii | 2.966 (9) |
Ta1—Ta6 | 2.956 (8) | Ta3—Ta2v | 2.894 (5) |
Ta1—Ta6v | 2.956 (8) | Ta3—Ta6 | 3.220 (7) |
Ta5—Ta3viii | 3.240 (8) | Ta3—Ta6xxiv | 3.241 (7) |
Ta5—Ta3ix | 3.224 (8) | Ta4—Ta4v | 2.982 (6) |
Ta5—Ta3x | 3.224 (8) | Ta4—Ta2 | 3.252 (12) |
Ta5—Ta3xi | 3.240 (8) | Ta4—Ta2xxv | 2.988 (12) |
Ta5—Ta4iii | 3.298 (9) | Ta4—Ta2vii | 3.252 (12) |
Ta5—Ta4xii | 3.310 (9) | Ta4—Ta2xxvi | 2.988 (12) |
Ta5—Ta4xiii | 3.310 (9) | Ta4—Ta6 | 3.332 (9) |
Ta5—Ta2 | 2.858 (7) | Ta4—Ta6xvi | 3.406 (9) |
Ta5—Ta2xiv | 2.977 (7) | Ta4—Ta6v | 3.332 (9) |
Ta5—Ta2xv | 2.977 (7) | Ta2—Ta2vii | 2.775 (5) |
Ta5—Ta2vii | 2.858 (7) | Ta2—Ta6xvi | 3.017 (7) |
Ta5—Ta6ix | 2.622 (10) | Ta2—Ta6v | 2.987 (7) |
Ta5i—Ta1—Ta5ii | 131.0 (4) | Ta4xiii—Ta5—Ta2vii | 103.7 (2) |
Ta5i—Ta1—Ta4iii | 69.2 (2) | Ta4xiii—Ta5—Ta6ix | 110.4 (3) |
Ta5i—Ta1—Ta4 | 111.5 (2) | Ta4xiii—Ta5—Ta6xvi | 66.6 (2) |
Ta5i—Ta1—Ta4iv | 69.2 (2) | Ta2—Ta5—Ta2xiv | 97.4 (2) |
Ta5i—Ta1—Ta4v | 111.5 (2) | Ta2—Ta5—Ta2xv | 154.1 (2) |
Ta5i—Ta1—Ta2 | 117.8 (2) | Ta2—Ta5—Ta2vii | 58.09 (16) |
Ta5i—Ta1—Ta2v | 62.96 (16) | Ta2—Ta5—Ta6ix | 117.0 (3) |
Ta5i—Ta1—Ta2vi | 117.8 (2) | Ta2—Ta5—Ta6xvi | 65.8 (2) |
Ta5i—Ta1—Ta2vii | 62.96 (16) | Ta2xiv—Ta5—Ta2 | 97.4 (2) |
Ta5i—Ta1—Ta6 | 52.72 (19) | Ta2xiv—Ta5—Ta2xv | 105.2 (2) |
Ta5i—Ta1—Ta6v | 176.3 (4) | Ta2xiv—Ta5—Ta2vii | 154.1 (2) |
Ta5ii—Ta1—Ta5i | 131.0 (4) | Ta2xiv—Ta5—Ta6ix | 64.1 (2) |
Ta5ii—Ta1—Ta4iii | 69.2 (2) | Ta2xiv—Ta5—Ta6xvi | 114.2 (2) |
Ta5ii—Ta1—Ta4 | 111.5 (2) | Ta2xv—Ta5—Ta2 | 154.1 (2) |
Ta5ii—Ta1—Ta4iv | 69.2 (2) | Ta2xv—Ta5—Ta2xiv | 105.2 (2) |
Ta5ii—Ta1—Ta4v | 111.5 (2) | Ta2xv—Ta5—Ta2vii | 97.4 (2) |
Ta5ii—Ta1—Ta2 | 62.96 (16) | Ta2xv—Ta5—Ta6ix | 64.1 (2) |
Ta5ii—Ta1—Ta2v | 117.8 (2) | Ta2xv—Ta5—Ta6xvi | 114.2 (2) |
Ta5ii—Ta1—Ta2vi | 62.96 (16) | Ta2vii—Ta5—Ta2 | 58.09 (16) |
Ta5ii—Ta1—Ta2vii | 117.8 (2) | Ta2vii—Ta5—Ta2xiv | 154.1 (2) |
Ta5ii—Ta1—Ta6 | 176.3 (4) | Ta2vii—Ta5—Ta2xv | 97.4 (2) |
Ta5ii—Ta1—Ta6v | 52.72 (19) | Ta2vii—Ta5—Ta6ix | 117.0 (3) |
Ta4iii—Ta1—Ta4 | 121.1 (2) | Ta2vii—Ta5—Ta6xvi | 65.8 (2) |
Ta4iii—Ta1—Ta4iv | 62.5 (3) | Ta6ix—Ta5—Ta6xvi | 176.6 (3) |
Ta4iii—Ta1—Ta4v | 176.4 (2) | Ta6xvi—Ta5—Ta6ix | 176.6 (3) |
Ta4iii—Ta1—Ta2 | 64.2 (2) | Ta3xvii—Ta3—Ta3xviii | 108.89 (18) |
Ta4iii—Ta1—Ta2v | 117.3 (3) | Ta3xvii—Ta3—Ta3xix | 66.0 (2) |
Ta4iii—Ta1—Ta2vi | 117.3 (3) | Ta3xvii—Ta3—Ta3xx | 47.93 (16) |
Ta4iii—Ta1—Ta2vii | 64.2 (2) | Ta3xvii—Ta3—Ta3xxi | 131.44 (18) |
Ta4iii—Ta1—Ta6 | 113.9 (2) | Ta3xvii—Ta3—Ta4xxii | 112.5 (3) |
Ta4iii—Ta1—Ta6v | 113.9 (2) | Ta3xvii—Ta3—Ta2xxiii | 98.4 (2) |
Ta4—Ta1—Ta4iii | 121.1 (2) | Ta3xvii—Ta3—Ta2i | 54.91 (18) |
Ta4—Ta1—Ta4iv | 176.4 (2) | Ta3xvii—Ta3—Ta2xxii | 155.40 (19) |
Ta4—Ta1—Ta4v | 55.3 (2) | Ta3xvii—Ta3—Ta2v | 54.62 (19) |
Ta4—Ta1—Ta2 | 65.6 (2) | Ta3xvii—Ta3—Ta6 | 98.34 (18) |
Ta4—Ta1—Ta2v | 112.8 (3) | Ta3xvii—Ta3—Ta6xxiv | 146.8 (2) |
Ta4—Ta1—Ta2vi | 112.8 (3) | Ta3xviii—Ta3—Ta3xvii | 108.89 (18) |
Ta4—Ta1—Ta2vii | 65.6 (2) | Ta3xviii—Ta3—Ta3xix | 65.4 (2) |
Ta4—Ta1—Ta6 | 65.2 (2) | Ta3xviii—Ta3—Ta3xx | 131.44 (18) |
Ta4—Ta1—Ta6v | 65.2 (2) | Ta3xviii—Ta3—Ta3xxi | 49.18 (16) |
Ta4iv—Ta1—Ta4iii | 62.5 (3) | Ta3xviii—Ta3—Ta4xxii | 116.7 (3) |
Ta4iv—Ta1—Ta4 | 176.4 (2) | Ta3xviii—Ta3—Ta2xxiii | 102.0 (2) |
Ta4iv—Ta1—Ta4v | 121.1 (2) | Ta3xviii—Ta3—Ta2i | 154.8 (2) |
Ta4iv—Ta1—Ta2 | 117.3 (3) | Ta3xviii—Ta3—Ta2xxii | 55.05 (18) |
Ta4iv—Ta1—Ta2v | 64.2 (2) | Ta3xviii—Ta3—Ta2v | 57.72 (19) |
Ta4iv—Ta1—Ta2vi | 64.2 (2) | Ta3xviii—Ta3—Ta6 | 60.41 (17) |
Ta4iv—Ta1—Ta2vii | 117.3 (3) | Ta3xviii—Ta3—Ta6xxiv | 99.9 (2) |
Ta4iv—Ta1—Ta6 | 113.9 (2) | Ta3xix—Ta3—Ta3xvii | 66.0 (2) |
Ta4iv—Ta1—Ta6v | 113.9 (2) | Ta3xix—Ta3—Ta3xviii | 65.4 (2) |
Ta4v—Ta1—Ta4iii | 176.4 (2) | Ta3xix—Ta3—Ta3xx | 66.0 (2) |
Ta4v—Ta1—Ta4 | 55.3 (2) | Ta3xix—Ta3—Ta3xxi | 65.4 (2) |
Ta4v—Ta1—Ta4iv | 121.1 (2) | Ta3xix—Ta3—Ta4xxii | 177.8 (4) |
Ta4v—Ta1—Ta2 | 112.8 (3) | Ta3xix—Ta3—Ta2xxiii | 62.75 (14) |
Ta4v—Ta1—Ta2v | 65.6 (2) | Ta3xix—Ta3—Ta2i | 114.9 (3) |
Ta4v—Ta1—Ta2vi | 65.6 (2) | Ta3xix—Ta3—Ta2xxii | 114.0 (3) |
Ta4v—Ta1—Ta2vii | 112.8 (3) | Ta3xix—Ta3—Ta2v | 61.79 (14) |
Ta4v—Ta1—Ta6 | 65.2 (2) | Ta3xix—Ta3—Ta6 | 113.6 (2) |
Ta4v—Ta1—Ta6v | 65.2 (2) | Ta3xix—Ta3—Ta6xxiv | 114.2 (2) |
Ta2—Ta1—Ta2v | 178.4 (5) | Ta3xx—Ta3—Ta3xvii | 47.93 (16) |
Ta2—Ta1—Ta2vi | 119.18 (11) | Ta3xx—Ta3—Ta3xviii | 131.44 (18) |
Ta2—Ta1—Ta2vii | 60.80 (11) | Ta3xx—Ta3—Ta3xix | 66.0 (2) |
Ta2—Ta1—Ta6 | 116.0 (2) | Ta3xx—Ta3—Ta3xxi | 108.89 (18) |
Ta2—Ta1—Ta6v | 63.10 (16) | Ta3xx—Ta3—Ta4xxii | 111.8 (3) |
Ta2v—Ta1—Ta2 | 178.4 (5) | Ta3xx—Ta3—Ta2xxiii | 54.80 (19) |
Ta2v—Ta1—Ta2vi | 60.80 (11) | Ta3xx—Ta3—Ta2i | 55.44 (19) |
Ta2v—Ta1—Ta2vii | 119.18 (11) | Ta3xx—Ta3—Ta2xxii | 156.45 (19) |
Ta2v—Ta1—Ta6 | 63.10 (16) | Ta3xx—Ta3—Ta2v | 97.8 (2) |
Ta2v—Ta1—Ta6v | 116.0 (2) | Ta3xx—Ta3—Ta6 | 145.0 (2) |
Ta2vi—Ta1—Ta2 | 119.18 (11) | Ta3xx—Ta3—Ta6xxiv | 100.24 (18) |
Ta2vi—Ta1—Ta2v | 60.80 (11) | Ta3xxi—Ta3—Ta3xvii | 131.44 (18) |
Ta2vi—Ta1—Ta2vii | 178.4 (5) | Ta3xxi—Ta3—Ta3xviii | 49.18 (16) |
Ta2vi—Ta1—Ta6 | 116.0 (2) | Ta3xxi—Ta3—Ta3xix | 65.4 (2) |
Ta2vi—Ta1—Ta6v | 63.10 (16) | Ta3xxi—Ta3—Ta3xx | 108.89 (18) |
Ta2vii—Ta1—Ta2 | 60.80 (11) | Ta3xxi—Ta3—Ta4xxii | 116.0 (3) |
Ta2vii—Ta1—Ta2v | 119.18 (11) | Ta3xxi—Ta3—Ta2xxiii | 57.93 (19) |
Ta2vii—Ta1—Ta2vi | 178.4 (5) | Ta3xxi—Ta3—Ta2i | 155.9 (2) |
Ta2vii—Ta1—Ta6 | 63.10 (16) | Ta3xxi—Ta3—Ta2xxii | 55.58 (19) |
Ta2vii—Ta1—Ta6v | 116.0 (2) | Ta3xxi—Ta3—Ta2v | 101.5 (2) |
Ta6—Ta1—Ta6v | 123.5 (4) | Ta3xxi—Ta3—Ta6 | 101.3 (2) |
Ta6v—Ta1—Ta6 | 123.5 (4) | Ta3xxi—Ta3—Ta6xxiv | 59.77 (17) |
Ta3viii—Ta5—Ta3ix | 154.1 (2) | Ta4xxii—Ta3—Ta2xxiii | 116.37 (18) |
Ta3viii—Ta5—Ta3x | 61.4 (2) | Ta4xxii—Ta3—Ta2i | 63.1 (3) |
Ta3viii—Ta5—Ta3xi | 130.5 (3) | Ta4xxii—Ta3—Ta2xxii | 68.0 (3) |
Ta3viii—Ta5—Ta4iii | 103.0 (2) | Ta4xxii—Ta3—Ta2v | 118.89 (18) |
Ta3viii—Ta5—Ta4xii | 51.52 (15) | Ta4xxii—Ta3—Ta6 | 68.0 (2) |
Ta3viii—Ta5—Ta4xiii | 101.3 (2) | Ta4xxii—Ta3—Ta6xxiv | 66.0 (2) |
Ta3viii—Ta5—Ta2 | 55.69 (15) | Ta2xxiii—Ta3—Ta2i | 99.7 (2) |
Ta3viii—Ta5—Ta2xiv | 54.7 (2) | Ta2xxiii—Ta3—Ta2xxii | 103.2 (2) |
Ta3viii—Ta5—Ta2xv | 149.8 (2) | Ta2xxiii—Ta3—Ta2v | 124.36 (18) |
Ta3viii—Ta5—Ta2vii | 108.5 (2) | Ta2xxiii—Ta3—Ta6 | 159.1 (3) |
Ta3viii—Ta5—Ta6ix | 114.2 (2) | Ta2xxiii—Ta3—Ta6xxiv | 58.81 (16) |
Ta3viii—Ta5—Ta6xvi | 65.5 (2) | Ta2i—Ta3—Ta2xxiii | 99.7 (2) |
Ta3ix—Ta5—Ta3viii | 154.1 (2) | Ta2i—Ta3—Ta2xxii | 131.03 (19) |
Ta3ix—Ta5—Ta3x | 98.8 (2) | Ta2i—Ta3—Ta2v | 99.1 (2) |
Ta3ix—Ta5—Ta3xi | 61.4 (2) | Ta2i—Ta3—Ta6 | 100.2 (2) |
Ta3ix—Ta5—Ta4iii | 51.75 (16) | Ta2i—Ta3—Ta6xxiv | 102.3 (2) |
Ta3ix—Ta5—Ta4xii | 154.3 (2) | Ta2xxii—Ta3—Ta2xxiii | 103.2 (2) |
Ta3ix—Ta5—Ta4xiii | 102.5 (2) | Ta2xxii—Ta3—Ta2i | 131.03 (19) |
Ta3ix—Ta5—Ta2 | 100.1 (2) | Ta2xxii—Ta3—Ta2v | 102.5 (2) |
Ta3ix—Ta5—Ta2xiv | 129.7 (3) | Ta2xxii—Ta3—Ta6 | 58.21 (18) |
Ta3ix—Ta5—Ta2xv | 55.46 (15) | Ta2xxii—Ta3—Ta6xxiv | 57.33 (17) |
Ta3ix—Ta5—Ta2vii | 55.8 (2) | Ta2v—Ta3—Ta2xxiii | 124.36 (18) |
Ta3ix—Ta5—Ta6ix | 65.9 (2) | Ta2v—Ta3—Ta2i | 99.1 (2) |
Ta3ix—Ta5—Ta6xvi | 115.9 (2) | Ta2v—Ta3—Ta2xxii | 102.5 (2) |
Ta3x—Ta5—Ta3viii | 61.4 (2) | Ta2v—Ta3—Ta6 | 58.20 (16) |
Ta3x—Ta5—Ta3ix | 98.8 (2) | Ta2v—Ta3—Ta6xxiv | 157.4 (3) |
Ta3x—Ta5—Ta3xi | 154.1 (2) | Ta6—Ta3—Ta6xxiv | 110.3 (2) |
Ta3x—Ta5—Ta4iii | 51.75 (16) | Ta6xxiv—Ta3—Ta6 | 110.3 (2) |
Ta3x—Ta5—Ta4xii | 102.5 (2) | Ta4v—Ta4—Ta2 | 105.6 (3) |
Ta3x—Ta5—Ta4xiii | 154.3 (2) | Ta4v—Ta4—Ta2xxv | 107.0 (3) |
Ta3x—Ta5—Ta2 | 55.8 (2) | Ta4v—Ta4—Ta2vii | 105.6 (3) |
Ta3x—Ta5—Ta2xiv | 55.46 (15) | Ta4v—Ta4—Ta2xxvi | 107.0 (3) |
Ta3x—Ta5—Ta2xv | 129.7 (3) | Ta4v—Ta4—Ta6 | 63.4 (2) |
Ta3x—Ta5—Ta2vii | 100.1 (2) | Ta4v—Ta4—Ta6xvi | 156.5 (5) |
Ta3x—Ta5—Ta6ix | 65.9 (2) | Ta4v—Ta4—Ta6v | 63.4 (2) |
Ta3x—Ta5—Ta6xvi | 115.9 (2) | Ta2—Ta4—Ta2xxv | 116.45 (19) |
Ta3xi—Ta5—Ta3viii | 130.5 (3) | Ta2—Ta4—Ta2vii | 50.5 (2) |
Ta3xi—Ta5—Ta3ix | 61.4 (2) | Ta2—Ta4—Ta2xxvi | 147.3 (2) |
Ta3xi—Ta5—Ta3x | 154.1 (2) | Ta2—Ta4—Ta6 | 94.5 (3) |
Ta3xi—Ta5—Ta4iii | 103.0 (2) | Ta2—Ta4—Ta6xvi | 53.8 (2) |
Ta3xi—Ta5—Ta4xii | 101.3 (2) | Ta2—Ta4—Ta6v | 53.9 (2) |
Ta3xi—Ta5—Ta4xiii | 51.52 (15) | Ta2xxv—Ta4—Ta2 | 116.45 (19) |
Ta3xi—Ta5—Ta2 | 108.5 (2) | Ta2xxv—Ta4—Ta2vii | 147.3 (2) |
Ta3xi—Ta5—Ta2xiv | 149.8 (2) | Ta2xxv—Ta4—Ta2xxvi | 55.3 (2) |
Ta3xi—Ta5—Ta2xv | 54.7 (2) | Ta2xxv—Ta4—Ta6 | 149.0 (3) |
Ta3xi—Ta5—Ta2vii | 55.69 (15) | Ta2xxv—Ta4—Ta6xvi | 93.7 (2) |
Ta3xi—Ta5—Ta6ix | 114.2 (2) | Ta2xxv—Ta4—Ta6v | 97.5 (2) |
Ta3xi—Ta5—Ta6xvi | 65.5 (2) | Ta2vii—Ta4—Ta2 | 50.5 (2) |
Ta4iii—Ta5—Ta4xii | 153.1 (2) | Ta2vii—Ta4—Ta2xxv | 147.3 (2) |
Ta4iii—Ta5—Ta4xiii | 153.1 (2) | Ta2vii—Ta4—Ta2xxvi | 116.45 (19) |
Ta4iii—Ta5—Ta2 | 57.5 (2) | Ta2vii—Ta4—Ta6 | 53.9 (2) |
Ta4iii—Ta5—Ta2xiv | 103.9 (2) | Ta2vii—Ta4—Ta6xvi | 53.8 (2) |
Ta4iii—Ta5—Ta2xv | 103.9 (2) | Ta2vii—Ta4—Ta6v | 94.5 (3) |
Ta4iii—Ta5—Ta2vii | 57.5 (2) | Ta2xxvi—Ta4—Ta2 | 147.3 (2) |
Ta4iii—Ta5—Ta6ix | 69.2 (2) | Ta2xxvi—Ta4—Ta2xxv | 55.3 (2) |
Ta4iii—Ta5—Ta6xvi | 114.2 (3) | Ta2xxvi—Ta4—Ta2vii | 116.45 (19) |
Ta4xii—Ta5—Ta4iii | 153.1 (2) | Ta2xxvi—Ta4—Ta6 | 97.5 (2) |
Ta4xii—Ta5—Ta4xiii | 53.55 (16) | Ta2xxvi—Ta4—Ta6xvi | 93.7 (2) |
Ta4xii—Ta5—Ta2 | 103.7 (2) | Ta2xxvi—Ta4—Ta6v | 149.0 (3) |
Ta4xii—Ta5—Ta2xiv | 56.5 (2) | Ta6—Ta4—Ta6xvi | 103.7 (2) |
Ta4xii—Ta5—Ta2xv | 99.4 (2) | Ta6—Ta4—Ta6v | 102.8 (3) |
Ta4xii—Ta5—Ta2vii | 132.4 (3) | Ta6xvi—Ta4—Ta6 | 103.7 (2) |
Ta4xii—Ta5—Ta6ix | 110.4 (3) | Ta6xvi—Ta4—Ta6v | 103.7 (2) |
Ta4xii—Ta5—Ta6xvi | 66.6 (2) | Ta6v—Ta4—Ta6 | 102.8 (3) |
Ta4xiii—Ta5—Ta4iii | 153.1 (2) | Ta6v—Ta4—Ta6xvi | 103.7 (2) |
Ta4xiii—Ta5—Ta4xii | 53.55 (16) | Ta2vii—Ta2—Ta6xvi | 62.63 (17) |
Ta4xiii—Ta5—Ta2 | 132.4 (3) | Ta2vii—Ta2—Ta6v | 114.1 (2) |
Ta4xiii—Ta5—Ta2xiv | 99.4 (2) | Ta6xvi—Ta2—Ta6v | 124.0 (2) |
Ta4xiii—Ta5—Ta2xv | 56.5 (2) | Ta6v—Ta2—Ta6xvi | 124.0 (2) |
Symmetry codes: (i) y, −x+1, −z; (ii) −y+1, x−1, −z; (iii) x, y, z−1; (iv) −x+1, −y, z−1; (v) −x+1, −y, z; (vi) −y+1/2, −x+1/2, z; (vii) y+1/2, x−1/2, z; (viii) x+1, y, z; (ix) x+1/2, −y+1/2, −z; (x) −y+1, x, −z; (xi) y+1/2, x+1/2, z; (xii) y+1, −x+1, −z+1; (xiii) −y+1, x, −z+1; (xiv) y+1, −x+1, −z; (xv) −x+3/2, y+1/2, −z; (xvi) x+1/2, −y+1/2, −z+1; (xvii) y, −x, −z; (xviii) y, −x, −z+1; (xix) −x, −y, z; (xx) −y, x, −z; (xxi) −y, x, −z+1; (xxii) y, −x+1, −z+1; (xxiii) x−1, y, z; (xxiv) x−1/2, −y+1/2, −z+1; (xxv) x, y, z+1; (xxvi) y+1/2, x−1/2, z+1. |