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Binary vanadium borides are suitable model systems for a systematic analysis of the transferability concept in intermetallic compounds due to chemical intergrowth in their crystal structures. In order to underline this structural relationship, topological properties of the electron density in VB, V3B4 and VB2 reconstructed from high-resolution single-crystal X-ray diffraction data as well as derived from quantum chemical calculations, are analysed in terms of Bader's Quantum Theory of Atoms in Molecules [Bader (1990). Atoms in Molecules: A Quantum Theory, 1st ed. Oxford: Clarendon Press]. The compounds VB, V3B4 and VB2 are characterized by a charge transfer from the metal to boron together with two predominant atomic interactions, the shared covalent B—B interactions and the polar covalent B—M interactions. The resembling features of the crystal structures are well reflected by the respective B—B interatomic distances as well as by ρ(r) values at the B—B bond critical points. The latter decrease with an increase in the corresponding interatomic distances. The B—B bonds show transferable electron density properties at bond critical points depending on the respective bond distances.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520615018363/pi5025sup1.cif
Contains datablocks global, VB2, VB, V3B4

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615018363/pi5025VB2sup2.hkl
Contains datablock VB2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615018363/pi5025VBsup3.hkl
Contains datablock VB

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520615018363/pi5025V3B4sup4.hkl
Contains datablock V3B4

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2052520615018363/pi5025sup5.pdf
Atomic coordinates and displacement parameters, topological characteristics of critical points, normal probability plots, scale factor variation, Meindl plots in VB, VB2 and V3B4, and residual density maps

CCDC references: 1429004; 1429005; 1429006

Computing details top

For all structures, cell refinement: WinCSD; data reduction: WinCSD; program(s) used to solve structure: WinCSD. Program(s) used to refine structure: WinCSD(Akselrud et al., 1993) for VB2; WinCSD (Akselrud et al., 1993) and WinXD (Volkov et al., 2006) for (VB), V3B4. For all structures, software used to prepare material for publication: enCIFer 1.3, CCDC, 2008.

(VB2) top
Crystal data top
B2VDx = 5.066 (1) Mg m3
Mr = 72.55Ag Kα radiation, λ = 0.560871 Å
Hexagonal, P6/mmmCell parameters from 2109 reflections
Hall symbol: -P62θ = 5.3–67.8°
a = 2.9977 (2) ŵ = 4.75 mm1
c = 3.0560 (3) ÅT = 295 K
V = 23.78 (1) Å3Chip, grey
Z = 10.02 × 0.02 × 0.01 mm
F(000) = 33
Data collection top
Rigaku R-axis Spider
diffractometer
215 reflections with Fo > 4σ(Fo)
Radiation source: Rotating AnodeRint = 0.016
Multilayer Optics monochromatorθmax = 67.8°, θmin = 5.3°
dtprofit.ref scansh = 76
Absorption correction: multi-scan
CrystalClear (Rigaku Corp., 2000),
k = 98
Tmin = 0.873, Tmax = 1.000l = 109
2002 measured reflections3 standard reflections every 120 min
215 independent reflections intensity decay: 0.1 (1)
Refinement top
Refinement on Inet0 restraints
Least-squares matrix: full with fixed elements per cyclePrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.006Secondary atom site location: difference Fourier map
wR(F2) = 0.006Weighting scheme based on measured s.u.'s 0.1473/[σ(Fo)2]
S = 1.02(Δ/σ)max < 0.001
215 reflectionsΔρmax = 0.08 e Å3
21 parametersΔρmin = 0.07 e Å3
Special details top

Experimental. Unit cell parameters were calculated from least-squares fits of Guinier powder data(Huber G670 Image Plate Camera CuKα1 radiation, λ=1.54060 Å) using Si as internal standard

Refinement. B-C type gaussian anisotropic extinction parameters Ref: Becker, P. J. & Coppens, P. (1975). Acta Cryst. A31, 417-425 B-C anisotropic extinction parameters are as follows 0.050 (2) 0.050 (2) 0.003 (2) 0.025 (1)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
V10000.00184 (3)
B10.333330.666660.50.00372 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
V10.00146 (4)0.00146 (4)0.00169 (5)000.00073 (2)
B10.00275 (5)0.00275 (5)0.00432 (8)000.00138 (3)
Geometric parameters (Å, º) top
V1—B12.3087 (2)V1—V1ii2.9977 (2)
V1—B1i2.3087 (2)V1—V1xii2.9977 (2)
V1—B1ii2.3087 (2)V1—V1xiii2.9977 (2)
V1—B1iii2.3087 (2)V1—V1xiv2.9977 (2)
V1—B1iv2.3087 (2)V1—V1iv2.9977 (2)
V1—B1v2.3087 (2)V1—V1xv2.9977 (2)
V1—B1vi2.3087 (2)V1—V1i3.0560 (4)
V1—B1vii2.3087 (2)V1—V1xvi3.0560 (4)
V1—B1viii2.3087 (2)B1—B1viii1.7307 (2)
V1—B1ix2.3087 (2)B1—B1x1.7307 (2)
V1—B1x2.3087 (2)B1—B1xvii1.7307 (2)
V1—B1xi2.3087 (2)
B1—V1—B1i82.88 (1)B1vii—V1—B1ix80.96 (1)
B1—V1—B1ii80.96 (1)B1vii—V1—B1x135.97 (2)
B1—V1—B1iii135.97 (2)B1vii—V1—B1xi80.96 (1)
B1—V1—B1iv80.96 (1)B1vii—V1—V1ii49.52 (1)
B1—V1—B1v135.97 (2)B1vii—V1—V1xii130.48 (1)
B1—V1—B1vi97.12 (1)B1vii—V1—V1xiii90.00 (1)
B1—V1—B1vii180.00 (2)B1vii—V1—V1xiv90.00 (1)
B1—V1—B1viii44.03 (1)B1vii—V1—V1iv49.52 (1)
B1—V1—B1ix99.04 (1)B1vii—V1—V1xv130.48 (1)
B1—V1—B1x44.03 (1)B1vii—V1—V1i48.56 (1)
B1—V1—B1xi99.04 (1)B1vii—V1—V1xvi131.44 (1)
B1—V1—V1ii130.48 (1)B1viii—V1—B1ix82.88 (1)
B1—V1—V1xii49.52 (1)B1viii—V1—B1x80.96 (1)
B1—V1—V1xiii90.00 (1)B1viii—V1—B1xi135.97 (2)
B1—V1—V1xiv90.00 (1)B1viii—V1—V1ii130.48 (1)
B1—V1—V1iv130.48 (1)B1viii—V1—V1xii49.52 (1)
B1—V1—V1xv49.52 (1)B1viii—V1—V1xiii130.48 (1)
B1—V1—V1i131.44 (1)B1viii—V1—V1xiv49.52 (1)
B1—V1—V1xvi48.56 (1)B1viii—V1—V1iv90.00 (1)
B1i—V1—B1ii135.97 (2)B1viii—V1—V1xv90.00 (1)
B1i—V1—B1iii80.96 (1)B1viii—V1—V1i131.44 (1)
B1i—V1—B1iv135.97 (2)B1viii—V1—V1xvi48.56 (1)
B1i—V1—B1v80.96 (1)B1ix—V1—B1x135.97 (2)
B1i—V1—B1vi180.00 (2)B1ix—V1—B1xi80.96 (1)
B1i—V1—B1vii97.12 (1)B1ix—V1—V1ii130.48 (1)
B1i—V1—B1viii99.04 (1)B1ix—V1—V1xii49.52 (1)
B1i—V1—B1ix44.03 (1)B1ix—V1—V1xiii130.48 (1)
B1i—V1—B1x99.04 (1)B1ix—V1—V1xiv49.52 (1)
B1i—V1—B1xi44.03 (1)B1ix—V1—V1iv90.00 (1)
B1i—V1—V1ii130.48 (1)B1ix—V1—V1xv90.00 (1)
B1i—V1—V1xii49.52 (1)B1ix—V1—V1i48.56 (1)
B1i—V1—V1xiii90.00 (1)B1ix—V1—V1xvi131.44 (1)
B1i—V1—V1xiv90.00 (1)B1x—V1—B1xi82.88 (1)
B1i—V1—V1iv130.48 (1)B1x—V1—V1ii90.00 (1)
B1i—V1—V1xv49.52 (1)B1x—V1—V1xii90.00 (1)
B1i—V1—V1i48.56 (1)B1x—V1—V1xiii49.52 (1)
B1i—V1—V1xvi131.44 (1)B1x—V1—V1xiv130.48 (1)
B1ii—V1—B1iii82.88 (1)B1x—V1—V1iv130.48 (1)
B1ii—V1—B1iv80.96 (1)B1x—V1—V1xv49.52 (1)
B1ii—V1—B1v135.97 (2)B1x—V1—V1i131.44 (1)
B1ii—V1—B1vi44.03 (1)B1x—V1—V1xvi48.56 (1)
B1ii—V1—B1vii99.04 (1)B1xi—V1—V1ii90.00 (1)
B1ii—V1—B1viii97.12 (1)B1xi—V1—V1xii90.00 (1)
B1ii—V1—B1ix180.00 (2)B1xi—V1—V1xiii49.52 (1)
B1ii—V1—B1x44.03 (1)B1xi—V1—V1xiv130.48 (1)
B1ii—V1—B1xi99.04 (1)B1xi—V1—V1iv130.48 (1)
B1ii—V1—V1ii49.52 (1)B1xi—V1—V1xv49.52 (1)
B1ii—V1—V1xii130.48 (1)B1xi—V1—V1i48.56 (1)
B1ii—V1—V1xiii49.52 (1)B1xi—V1—V1xvi131.44 (1)
B1ii—V1—V1xiv130.48 (1)V1ii—V1—V1xii180.00 (1)
B1ii—V1—V1iv90.00 (1)V1ii—V1—V1xiii60.00 (1)
B1ii—V1—V1xv90.00 (1)V1ii—V1—V1xiv120.00 (1)
B1ii—V1—V1i131.44 (1)V1ii—V1—V1iv60.00 (1)
B1ii—V1—V1xvi48.56 (1)V1ii—V1—V1xv120.00 (1)
B1iii—V1—B1iv135.97 (2)V1ii—V1—V1i90.00 (1)
B1iii—V1—B1v80.96 (1)V1ii—V1—V1xvi90.00 (1)
B1iii—V1—B1vi99.04 (1)V1xii—V1—V1xiii120.00 (1)
B1iii—V1—B1vii44.03 (1)V1xii—V1—V1xiv60.00 (1)
B1iii—V1—B1viii180.00 (2)V1xii—V1—V1iv120.00 (1)
B1iii—V1—B1ix97.12 (1)V1xii—V1—V1xv60.00 (1)
B1iii—V1—B1x99.04 (1)V1xii—V1—V1i90.00 (1)
B1iii—V1—B1xi44.03 (1)V1xii—V1—V1xvi90.00 (1)
B1iii—V1—V1ii49.52 (1)V1xiii—V1—V1xiv180.00 (1)
B1iii—V1—V1xii130.48 (1)V1xiii—V1—V1iv120.00 (1)
B1iii—V1—V1xiii49.52 (1)V1xiii—V1—V1xv60.00 (1)
B1iii—V1—V1xiv130.48 (1)V1xiii—V1—V1i90.00 (1)
B1iii—V1—V1iv90.00 (1)V1xiii—V1—V1xvi90.00 (1)
B1iii—V1—V1xv90.00 (1)V1xiv—V1—V1iv60.00 (1)
B1iii—V1—V1i48.56 (1)V1xiv—V1—V1xv120.00 (1)
B1iii—V1—V1xvi131.44 (1)V1xiv—V1—V1i90.00 (1)
B1iv—V1—B1v82.88 (1)V1xiv—V1—V1xvi90.00 (1)
B1iv—V1—B1vi44.03 (1)V1iv—V1—V1xv180.00 (1)
B1iv—V1—B1vii99.04 (1)V1iv—V1—V1i90.00 (1)
B1iv—V1—B1viii44.03 (1)V1iv—V1—V1xvi90.00 (1)
B1iv—V1—B1ix99.04 (1)V1xv—V1—V1i90.00 (1)
B1iv—V1—B1x97.12 (1)V1xv—V1—V1xvi90.00 (1)
B1iv—V1—B1xi180.00 (2)V1i—V1—V1xvi180.00 (1)
B1iv—V1—V1ii90.00 (1)B1viii—B1—B1x120.00 (2)
B1iv—V1—V1xii90.00 (1)B1viii—B1—B1xvii120.00 (2)
B1iv—V1—V1xiii130.48 (1)B1viii—B1—V167.99 (1)
B1iv—V1—V1xiv49.52 (1)B1viii—B1—V1xvi67.99 (1)
B1iv—V1—V1iv49.52 (1)B1viii—B1—V1xii67.99 (1)
B1iv—V1—V1xv130.48 (1)B1viii—B1—V1xviii67.99 (1)
B1iv—V1—V1i131.44 (1)B1viii—B1—V1xv138.56 (2)
B1iv—V1—V1xvi48.56 (1)B1viii—B1—V1xix138.56 (2)
B1v—V1—B1vi99.04 (1)B1x—B1—B1xvii120.00 (2)
B1v—V1—B1vii44.03 (1)B1x—B1—V167.99 (1)
B1v—V1—B1viii99.04 (1)B1x—B1—V1xvi67.99 (1)
B1v—V1—B1ix44.03 (1)B1x—B1—V1xii138.56 (2)
B1v—V1—B1x180.00 (2)B1x—B1—V1xviii138.56 (2)
B1v—V1—B1xi97.12 (1)B1x—B1—V1xv67.99 (1)
B1v—V1—V1ii90.00 (1)B1x—B1—V1xix67.99 (1)
B1v—V1—V1xii90.00 (1)B1xvii—B1—V1138.56 (2)
B1v—V1—V1xiii130.48 (1)B1xvii—B1—V1xvi138.56 (2)
B1v—V1—V1xiv49.52 (1)B1xvii—B1—V1xii67.99 (1)
B1v—V1—V1iv49.52 (1)B1xvii—B1—V1xviii67.99 (1)
B1v—V1—V1xv130.48 (1)B1xvii—B1—V1xv67.99 (1)
B1v—V1—V1i48.56 (1)B1xvii—B1—V1xix67.99 (1)
B1v—V1—V1xvi131.44 (1)V1—B1—V1xvi82.88 (1)
B1vi—V1—B1vii82.88 (1)V1—B1—V1xii80.96 (1)
B1vi—V1—B1viii80.96 (1)V1—B1—V1xviii135.97 (2)
B1vi—V1—B1ix135.97 (2)V1—B1—V1xv80.96 (1)
B1vi—V1—B1x80.96 (1)V1—B1—V1xix135.97 (2)
B1vi—V1—B1xi135.97 (2)V1xvi—B1—V1xii135.97 (2)
B1vi—V1—V1ii49.52 (1)V1xvi—B1—V1xviii80.96 (1)
B1vi—V1—V1xii130.48 (1)V1xvi—B1—V1xv135.97 (2)
B1vi—V1—V1xiii90.00 (1)V1xvi—B1—V1xix80.96 (1)
B1vi—V1—V1xiv90.00 (1)V1xii—B1—V1xviii82.88 (1)
B1vi—V1—V1iv49.52 (1)V1xii—B1—V1xv80.96 (1)
B1vi—V1—V1xv130.48 (1)V1xii—B1—V1xix135.97 (2)
B1vi—V1—V1i131.44 (1)V1xviii—B1—V1xv135.97 (2)
B1vi—V1—V1xvi48.56 (1)V1xviii—B1—V1xix80.96 (1)
B1vii—V1—B1viii135.97 (2)V1xv—B1—V1xix82.88 (1)
Symmetry codes: (i) x, y, z1; (ii) x, y1, z; (iii) x, y1, z1; (iv) x1, y1, z; (v) x1, y1, z1; (vi) x, y, z; (vii) x, y, z1; (viii) x, y+1, z; (ix) x, y+1, z1; (x) x+1, y+1, z; (xi) x+1, y+1, z1; (xii) x, y+1, z; (xiii) x+1, y, z; (xiv) x1, y, z; (xv) x+1, y+1, z; (xvi) x, y, z+1; (xvii) x+1, y+2, z; (xviii) x, y+1, z+1; (xix) x+1, y+1, z+1.
(VB) top
Crystal data top
BVF(000) = 112
Mr = 61.75Dx = 5.597 Mg m3
Orthorhombic, CmcmAg Kα radiation, λ = 0.560871 Å
Hall symbol: -C 2c 2Cell parameters from 3388 reflections
a = 3.0616 (2) Åθ = 4.0–67.8°
b = 8.0495 (3) ŵ = 6.14 mm1
c = 2.9733 (2) ÅT = 295 K
V = 73.28 (1) Å3Chip, grey
Z = 40.05 × 0.03 × 0.02 mm
Data collection top
Rigaku R-axis Spider
diffractometer
783 reflections with Fo > 4σ(Fo)
Radiation source: Rotating AnodeRint = 0.020
Multilayer Optics monochromatorθmax = 67.8°, θmin = 4.0°
dtprofit.ref scansh = 910
Absorption correction: multi-scan
CrystalClear (Rigaku Corp., 2000),
k = 2625
Tmin = 0.875, Tmax = 1.000l = 98
3388 measured reflections4 standard reflections every 120 min
783 independent reflections intensity decay: 0.1 (1)
Refinement top
Refinement on Inet0 restraints
Least-squares matrix: full with fixed elements per cyclePrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.009Secondary atom site location: difference Fourier map
wR(F2) = 0.009Weighting scheme based on measured s.u.'s 0.4007/[σ(Fo)2]
S = 1.01(Δ/σ)max < 0.001
783 reflectionsΔρmax = 0.12 e Å3
43 parametersΔρmin = 0.13 e Å3
Special details top

Experimental. Unit cell parameters were calculated from least-squares fits of Guinier powder data(Huber G670 Image Plate Camera CuKα1 radiation, λ=1.54060 Å) using Si as internal standard

Refinement. B-C type gaussian anisotropic extinction parameters Ref: Becker, P. J. & Coppens, P. (1975). Acta Cryst. A31, 417-425 B-C anisotropic extinction parameters are as follows 0.0 (1) 0.0 (1)(1) 0.0 (1)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
V100.14750 (2)0.250.00149 (3)
B100.43757 (7)0.250.00377 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
V10.00158 (5)0.00133 (5)0.00154 (5)000
B10.0040 (1)0.0039 (1)0.0034 (1)000
Geometric parameters (Å, º) top
V1—B1i2.2410 (3)V1—V1iv2.6975 (2)
V1—B1ii2.2410 (3)V1—V1vii2.8015 (2)
V1—B1iii2.2410 (3)V1—V1viii2.8015 (2)
V1—B1iv2.2410 (3)V1—V1ix2.9733 (3)
V1—B1v2.2801 (5)V1—V1x2.9733 (3)
V1—B1vi2.2801 (5)V1—V1xi3.0616 (3)
V1—B12.3349 (6)V1—V1xii3.0616 (3)
V1—V1i2.6975 (2)B1—B1xiii1.7946 (5)
V1—V1ii2.6975 (2)B1—B1xiv1.7946 (5)
V1—V1iii2.6975 (2)
B1i—V1—B1ii83.12 (2)B1—V1—V1viii147.95 (2)
B1i—V1—B1iii86.17 (2)B1—V1—V1ix90.00 (2)
B1i—V1—B1iv144.42 (2)B1—V1—V1x90.00 (2)
B1i—V1—B1v46.76 (2)B1—V1—V1xi90.00 (2)
B1i—V1—B1vi103.42 (2)B1—V1—V1xii90.00 (2)
B1i—V1—B1107.79 (2)V1i—V1—V1ii66.89 (1)
B1i—V1—V1i55.51 (1)V1i—V1—V1iii69.15 (1)
B1i—V1—V1ii99.49 (2)V1i—V1—V1iv104.57 (1)
B1i—V1—V1iii102.06 (2)V1i—V1—V1vii103.07 (1)
B1i—V1—V1iv160.07 (2)V1i—V1—V1viii144.19 (2)
B1i—V1—V1vii52.34 (1)V1i—V1—V1ix123.44 (1)
B1i—V1—V1viii95.34 (2)V1i—V1—V1x56.56 (1)
B1i—V1—V1ix131.56 (2)V1i—V1—V1xi55.43 (1)
B1i—V1—V1x48.44 (1)V1i—V1—V1xii124.57 (1)
B1i—V1—V1xi46.92 (1)V1ii—V1—V1iii104.57 (1)
B1i—V1—V1xii133.08 (2)V1ii—V1—V1iv69.15 (1)
B1ii—V1—B1iii144.42 (2)V1ii—V1—V1vii144.19 (2)
B1ii—V1—B1iv86.17 (2)V1ii—V1—V1viii103.07 (1)
B1ii—V1—B1v46.76 (2)V1ii—V1—V1ix56.56 (1)
B1ii—V1—B1vi103.42 (2)V1ii—V1—V1x123.44 (1)
B1ii—V1—B1107.79 (2)V1ii—V1—V1xi55.43 (1)
B1ii—V1—V1i99.49 (2)V1ii—V1—V1xii124.57 (1)
B1ii—V1—V1ii55.51 (1)V1iii—V1—V1iv66.89 (1)
B1ii—V1—V1iii160.07 (2)V1iii—V1—V1vii103.07 (1)
B1ii—V1—V1iv102.06 (2)V1iii—V1—V1viii144.19 (2)
B1ii—V1—V1vii95.34 (2)V1iii—V1—V1ix123.44 (1)
B1ii—V1—V1viii52.34 (1)V1iii—V1—V1x56.56 (1)
B1ii—V1—V1ix48.44 (1)V1iii—V1—V1xi124.57 (1)
B1ii—V1—V1x131.56 (2)V1iii—V1—V1xii55.43 (1)
B1ii—V1—V1xi46.92 (1)V1iv—V1—V1vii144.19 (2)
B1ii—V1—V1xii133.08 (2)V1iv—V1—V1viii103.07 (1)
B1iii—V1—B1iv83.12 (2)V1iv—V1—V1ix56.56 (1)
B1iii—V1—B1v103.42 (2)V1iv—V1—V1x123.44 (1)
B1iii—V1—B1vi46.76 (2)V1iv—V1—V1xi124.57 (1)
B1iii—V1—B1107.79 (2)V1iv—V1—V1xii55.43 (1)
B1iii—V1—V1i102.06 (2)V1vii—V1—V1viii64.10 (1)
B1iii—V1—V1ii160.07 (2)V1vii—V1—V1ix122.05 (1)
B1iii—V1—V1iii55.51 (1)V1vii—V1—V1x57.95 (1)
B1iii—V1—V1iv99.49 (2)V1vii—V1—V1xi90.00 (1)
B1iii—V1—V1vii52.34 (1)V1vii—V1—V1xii90.00 (1)
B1iii—V1—V1viii95.34 (2)V1viii—V1—V1ix57.95 (1)
B1iii—V1—V1ix131.56 (2)V1viii—V1—V1x122.05 (1)
B1iii—V1—V1x48.44 (1)V1viii—V1—V1xi90.00 (1)
B1iii—V1—V1xi133.08 (2)V1viii—V1—V1xii90.00 (1)
B1iii—V1—V1xii46.92 (1)V1ix—V1—V1x180.00 (1)
B1iv—V1—B1v103.42 (2)V1ix—V1—V1xi90.00 (1)
B1iv—V1—B1vi46.76 (2)V1ix—V1—V1xii90.00 (1)
B1iv—V1—B1107.79 (2)V1x—V1—V1xi90.00 (1)
B1iv—V1—V1i160.07 (2)V1x—V1—V1xii90.00 (1)
B1iv—V1—V1ii102.06 (2)V1xi—V1—V1xii180.00 (1)
B1iv—V1—V1iii99.49 (2)B1xiii—B1—B1xiv111.87 (3)
B1iv—V1—V1iv55.51 (1)B1xiii—B1—V1i67.76 (2)
B1iv—V1—V1vii95.34 (2)B1xiii—B1—V1ii136.11 (3)
B1iv—V1—V1viii52.34 (1)B1xiii—B1—V1iii67.76 (2)
B1iv—V1—V1ix48.44 (1)B1xiii—B1—V1iv136.11 (3)
B1iv—V1—V1x131.56 (2)B1xiii—B1—V1xv65.47 (2)
B1iv—V1—V1xi133.08 (2)B1xiii—B1—V1xvi65.47 (2)
B1iv—V1—V1xii46.92 (1)B1xiii—B1—V1124.06 (3)
B1v—V1—B1vi84.35 (2)B1xiv—B1—V1i136.11 (3)
B1v—V1—B1137.83 (2)B1xiv—B1—V1ii67.76 (2)
B1v—V1—V1i94.15 (2)B1xiv—B1—V1iii136.11 (3)
B1v—V1—V1ii94.15 (2)B1xiv—B1—V1iv67.76 (2)
B1v—V1—V1iii146.55 (2)B1xiv—B1—V1xv65.47 (2)
B1v—V1—V1iv146.55 (2)B1xiv—B1—V1xvi65.47 (2)
B1v—V1—V1vii51.09 (1)B1xiv—B1—V1124.06 (3)
B1v—V1—V1viii51.09 (1)V1i—B1—V1ii83.12 (2)
B1v—V1—V1ix90.00 (2)V1i—B1—V1iii86.17 (2)
B1v—V1—V1x90.00 (2)V1i—B1—V1iv144.42 (2)
B1v—V1—V1xi47.83 (1)V1i—B1—V1xv76.58 (2)
B1v—V1—V1xii132.17 (2)V1i—B1—V1xvi133.24 (2)
B1vi—V1—B1137.83 (2)V1i—B1—V172.21 (2)
B1vi—V1—V1i146.55 (2)V1ii—B1—V1iii144.42 (2)
B1vi—V1—V1ii146.55 (2)V1ii—B1—V1iv86.17 (2)
B1vi—V1—V1iii94.15 (2)V1ii—B1—V1xv76.58 (2)
B1vi—V1—V1iv94.15 (2)V1ii—B1—V1xvi133.24 (2)
B1vi—V1—V1vii51.09 (1)V1ii—B1—V172.21 (2)
B1vi—V1—V1viii51.09 (1)V1iii—B1—V1iv83.12 (2)
B1vi—V1—V1ix90.00 (2)V1iii—B1—V1xv133.24 (2)
B1vi—V1—V1x90.00 (2)V1iii—B1—V1xvi76.58 (2)
B1vi—V1—V1xi132.17 (2)V1iii—B1—V172.21 (2)
B1vi—V1—V1xii47.83 (1)V1iv—B1—V1xv133.24 (2)
B1—V1—V1i52.28 (1)V1iv—B1—V1xvi76.58 (2)
B1—V1—V1ii52.28 (1)V1iv—B1—V172.21 (2)
B1—V1—V1iii52.28 (1)V1xv—B1—V1xvi84.35 (2)
B1—V1—V1iv52.28 (1)V1xv—B1—V1137.83 (2)
B1—V1—V1vii147.95 (2)V1xvi—B1—V1137.83 (2)
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) x+1/2, y+1/2, z1/2; (iii) x1/2, y+1/2, z+1/2; (iv) x1/2, y+1/2, z1/2; (v) x+1/2, y1/2, z; (vi) x1/2, y1/2, z; (vii) x, y, z+1/2; (viii) x, y, z1/2; (ix) x, y, z1; (x) x, y, z+1; (xi) x+1, y, z; (xii) x1, y, z; (xiii) x, y+1, z+1/2; (xiv) x, y+1, z1/2; (xv) x+1/2, y+1/2, z; (xvi) x1/2, y+1/2, z.
(V3B4) top
Crystal data top
B4V3F(000) = 178
Mr = 196.06Dx = 5.395 (1) Mg m3
Orthorhombic, ImmmAg Kα radiation, λ = 0.560871 Å
Hall symbol: -I22Cell parameters from 5563 reflections
a = 2.9821 (2) Åθ = 2.4–60.5°
b = 3.0601 (2) ŵ = 5.60 mm1
c = 13.2251 (5) ÅT = 295 K
V = 120.68 (2) Å3Prism, grey
Z = 20.07 × 0.03 × 0.02 mm
Data collection top
Rigaku R-axis Spider
diffractometer
1082 reflections with Fo > 4σ(Fo)
Radiation source: Rotating AnodeRint = 0.019
Multilayer Optics monochromatorθmax = 60.5°, θmin = 2.4°
dtprofit.ref scansh = 88
Absorption correction: multi-scan
CrystalClear (Rigaku Corp., 2000),
k = 98
Tmin = 0.830, Tmax = 1.000l = 4040
5563 measured reflections3 standard reflections every 120 min
1082 independent reflections intensity decay: 0.1 (1)
Refinement top
Refinement on Inet0 restraints
Least-squares matrix: full with fixed elements per cyclePrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.019Secondary atom site location: difference Fourier map
wR(F2) = 0.013Weighting scheme based on measured s.u.'s 0.305/[σ(Fo)2]
S = 1.03(Δ/σ)max < 0.001
1082 reflectionsΔρmax = 0.38 e Å3
61 parametersΔρmin = 0.31 e Å3
Special details top

Experimental. Unit cell parameters were calculated from least-squares fits of Guinier powder data(Huber G670 Image Plate Camera CuKα1 radiation, λ=1.54060 Å) using Si as internal standard

Refinement. B-C type gaussian anisotropic extinction parameters Ref: Becker, P. J. & Coppens, P. (1975). Acta Cryst. A31, 417-425 B-C anisotropic extinction parameters are as follows 0.005 (1) 0.019 (2) 0.005 (1)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
V10000.00184 (4)
V20.500.31247 (1)0.00195 (3)
B1000.43450 (4)0.00365 (7)
B20.500.13649 (5)0.00400 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
V10.00151 (6)0.00197 (6)0.00204 (6)000
V20.00158 (6)0.00234 (5)0.00192 (5)000
B10.0036 (2)0.0041 (1)0.0033 (1)000
B20.0040 (2)0.0038 (2)0.0042 (2)000
Geometric parameters (Å, º) top
V1—B1i2.3054 (3)V1—V1xiv3.0601 (1)
V1—B1ii2.3054 (3)V2—B12.1973 (4)
V1—B1iii2.3054 (3)V2—B1xii2.1973 (4)
V1—B1iv2.3054 (3)V2—B2v2.2406 (3)
V1—B1v2.3054 (3)V2—B2vi2.2406 (3)
V1—B1vi2.3054 (3)V2—B2xv2.2406 (3)
V1—B1vii2.3054 (3)V2—B2xvi2.2406 (3)
V1—B1viii2.3054 (3)V2—B22.3273 (7)
V1—B22.3413 (6)V2—V2v2.7007 (2)
V1—B2ix2.3413 (6)V2—V2vi2.7007 (2)
V1—B2x2.3413 (6)V2—V2xv2.7007 (2)
V1—B2xi2.3413 (6)V2—V2xvi2.7007 (2)
V1—V2iii2.9142 (2)V2—V2xii2.9821 (3)
V1—V2iv2.9142 (2)V2—V2ix2.9821 (3)
V1—V2v2.9142 (2)V2—V2xiii3.0601 (1)
V1—V2vi2.9142 (2)V2—V2xiv3.0601 (1)
V1—V1xii2.9821 (3)B1—B1xvii1.7326 (8)
V1—V1ix2.9821 (3)B1—B2v1.7951 (5)
V1—V1xiii3.0601 (1)B1—B2vi1.7951 (5)
B1i—V1—B1ii83.16 (2)B1—V2—V2xvi145.49 (2)
B1i—V1—B1iii80.60 (2)B1—V2—V1xviii51.31 (2)
B1i—V1—B1iv135.86 (2)B1—V2—V1xix51.31 (2)
B1i—V1—B1v44.14 (2)B1—V2—V2xii132.73 (2)
B1i—V1—B1vi99.40 (2)B1—V2—V2ix47.27 (2)
B1i—V1—B1vii96.84 (2)B1—V2—V2xiii90.00 (2)
B1i—V1—B1viii180.00 (2)B1—V2—V2xiv90.00 (2)
B1i—V1—B282.98 (2)B1xii—V2—B2v103.31 (2)
B1i—V1—B2ix134.56 (2)B1xii—V2—B2vi103.31 (2)
B1i—V1—B2x97.02 (2)B1xii—V2—B2xv47.71 (2)
B1i—V1—B2xi45.44 (2)B1xii—V2—B2xvi47.71 (2)
B1i—V1—V2iii48.07 (1)B1xii—V2—B2137.27 (3)
B1i—V1—V2iv91.64 (2)B1xii—V2—V2v145.49 (2)
B1i—V1—V2v88.36 (2)B1xii—V2—V2vi145.49 (2)
B1i—V1—V2vi131.93 (2)B1xii—V2—V2xv94.28 (2)
B1i—V1—V1xii49.70 (1)B1xii—V2—V2xvi94.28 (2)
B1i—V1—V1ix130.30 (2)B1xii—V2—V1xviii51.31 (2)
B1i—V1—V1xiii131.58 (2)B1xii—V2—V1xix51.31 (2)
B1i—V1—V1xiv48.42 (1)B1xii—V2—V2xii47.27 (2)
B1ii—V1—B1iii135.86 (2)B1xii—V2—V2ix132.73 (2)
B1ii—V1—B1iv80.60 (2)B1xii—V2—V2xiii90.00 (2)
B1ii—V1—B1v99.40 (2)B1xii—V2—V2xiv90.00 (2)
B1ii—V1—B1vi44.14 (2)B2v—V2—B2vi86.14 (2)
B1ii—V1—B1vii180.00 (2)B2v—V2—B2xv83.44 (2)
B1ii—V1—B1viii96.84 (2)B2v—V2—B2xvi144.92 (3)
B1ii—V1—B282.98 (2)B2v—V2—B2107.54 (2)
B1ii—V1—B2ix134.56 (2)B2v—V2—V2v55.25 (2)
B1ii—V1—B2x97.02 (2)B2v—V2—V2vi101.76 (2)
B1ii—V1—B2xi45.44 (2)B2v—V2—V2xv99.49 (2)
B1ii—V1—V2iii91.64 (2)B2v—V2—V2xvi159.82 (2)
B1ii—V1—V2iv48.07 (1)B2v—V2—V1xviii52.05 (2)
B1ii—V1—V2v131.93 (2)B2v—V2—V1xix95.86 (2)
B1ii—V1—V2vi88.36 (2)B2v—V2—V2xii131.72 (2)
B1ii—V1—V1xii49.70 (1)B2v—V2—V2ix48.28 (2)
B1ii—V1—V1ix130.30 (2)B2v—V2—V2xiii133.07 (2)
B1ii—V1—V1xiii48.42 (1)B2v—V2—V2xiv46.93 (2)
B1ii—V1—V1xiv131.58 (2)B2vi—V2—B2xv144.92 (3)
B1iii—V1—B1iv83.16 (2)B2vi—V2—B2xvi83.44 (2)
B1iii—V1—B1v96.84 (2)B2vi—V2—B2107.54 (2)
B1iii—V1—B1vi180.00 (2)B2vi—V2—V2v101.76 (2)
B1iii—V1—B1vii44.14 (2)B2vi—V2—V2vi55.25 (2)
B1iii—V1—B1viii99.40 (2)B2vi—V2—V2xv159.82 (2)
B1iii—V1—B2134.56 (2)B2vi—V2—V2xvi99.49 (2)
B1iii—V1—B2ix82.98 (2)B2vi—V2—V1xviii95.86 (2)
B1iii—V1—B2x45.44 (2)B2vi—V2—V1xix52.05 (2)
B1iii—V1—B2xi97.02 (2)B2vi—V2—V2xii131.72 (2)
B1iii—V1—V2iii48.07 (1)B2vi—V2—V2ix48.28 (2)
B1iii—V1—V2iv91.64 (2)B2vi—V2—V2xiii46.93 (2)
B1iii—V1—V2v88.36 (2)B2vi—V2—V2xiv133.07 (2)
B1iii—V1—V2vi131.93 (2)B2xv—V2—B2xvi86.14 (2)
B1iii—V1—V1xii130.30 (2)B2xv—V2—B2107.54 (2)
B1iii—V1—V1ix49.70 (1)B2xv—V2—V2v99.49 (2)
B1iii—V1—V1xiii131.58 (2)B2xv—V2—V2vi159.82 (2)
B1iii—V1—V1xiv48.42 (1)B2xv—V2—V2xv55.25 (2)
B1iv—V1—B1v180.00 (2)B2xv—V2—V2xvi101.76 (2)
B1iv—V1—B1vi96.84 (2)B2xv—V2—V1xviii52.05 (2)
B1iv—V1—B1vii99.40 (2)B2xv—V2—V1xix95.86 (2)
B1iv—V1—B1viii44.14 (2)B2xv—V2—V2xii48.28 (2)
B1iv—V1—B2134.56 (2)B2xv—V2—V2ix131.72 (2)
B1iv—V1—B2ix82.98 (2)B2xv—V2—V2xiii133.07 (2)
B1iv—V1—B2x45.44 (2)B2xv—V2—V2xiv46.93 (2)
B1iv—V1—B2xi97.02 (2)B2xvi—V2—B2107.54 (2)
B1iv—V1—V2iii91.64 (2)B2xvi—V2—V2v159.82 (2)
B1iv—V1—V2iv48.07 (1)B2xvi—V2—V2vi99.49 (2)
B1iv—V1—V2v131.93 (2)B2xvi—V2—V2xv101.76 (2)
B1iv—V1—V2vi88.36 (2)B2xvi—V2—V2xvi55.25 (2)
B1iv—V1—V1xii130.30 (2)B2xvi—V2—V1xviii95.86 (2)
B1iv—V1—V1ix49.70 (1)B2xvi—V2—V1xix52.05 (2)
B1iv—V1—V1xiii48.42 (1)B2xvi—V2—V2xii48.28 (2)
B1iv—V1—V1xiv131.58 (2)B2xvi—V2—V2ix131.72 (2)
B1v—V1—B1vi83.16 (2)B2xvi—V2—V2xiii46.93 (2)
B1v—V1—B1vii80.60 (2)B2xvi—V2—V2xiv133.07 (2)
B1v—V1—B1viii135.86 (2)B2—V2—V2v52.28 (2)
B1v—V1—B245.44 (2)B2—V2—V2vi52.28 (2)
B1v—V1—B2ix97.02 (2)B2—V2—V2xv52.28 (2)
B1v—V1—B2x134.56 (2)B2—V2—V2xvi52.28 (2)
B1v—V1—B2xi82.98 (2)B2—V2—V1xviii148.33 (2)
B1v—V1—V2iii88.36 (2)B2—V2—V1xix148.33 (2)
B1v—V1—V2iv131.93 (2)B2—V2—V2xii90.00 (2)
B1v—V1—V2v48.07 (1)B2—V2—V2ix90.00 (2)
B1v—V1—V2vi91.64 (2)B2—V2—V2xiii90.00 (2)
B1v—V1—V1xii49.70 (1)B2—V2—V2xiv90.00 (2)
B1v—V1—V1ix130.30 (2)V2v—V2—V2vi69.02 (1)
B1v—V1—V1xiii131.58 (2)V2v—V2—V2xv67.02 (1)
B1v—V1—V1xiv48.42 (1)V2v—V2—V2xvi104.57 (2)
B1vi—V1—B1vii135.86 (2)V2v—V2—V1xviii102.90 (2)
B1vi—V1—B1viii80.60 (2)V2v—V2—V1xix144.89 (2)
B1vi—V1—B245.44 (2)V2v—V2—V2xii123.51 (2)
B1vi—V1—B2ix97.02 (2)V2v—V2—V2ix56.49 (1)
B1vi—V1—B2x134.56 (2)V2v—V2—V2xiii124.51 (2)
B1vi—V1—B2xi82.98 (2)V2v—V2—V2xiv55.49 (1)
B1vi—V1—V2iii131.93 (2)V2vi—V2—V2xv104.57 (2)
B1vi—V1—V2iv88.36 (2)V2vi—V2—V2xvi67.02 (1)
B1vi—V1—V2v91.64 (2)V2vi—V2—V1xviii144.89 (2)
B1vi—V1—V2vi48.07 (1)V2vi—V2—V1xix102.90 (2)
B1vi—V1—V1xii49.70 (1)V2vi—V2—V2xii123.51 (2)
B1vi—V1—V1ix130.30 (2)V2vi—V2—V2ix56.49 (1)
B1vi—V1—V1xiii48.42 (1)V2vi—V2—V2xiii55.49 (1)
B1vi—V1—V1xiv131.58 (2)V2vi—V2—V2xiv124.51 (2)
B1vii—V1—B1viii83.16 (2)V2xv—V2—V2xvi69.02 (1)
B1vii—V1—B297.02 (2)V2xv—V2—V1xviii102.90 (2)
B1vii—V1—B2ix45.44 (2)V2xv—V2—V1xix144.89 (2)
B1vii—V1—B2x82.98 (2)V2xv—V2—V2xii56.49 (1)
B1vii—V1—B2xi134.56 (2)V2xv—V2—V2ix123.51 (2)
B1vii—V1—V2iii88.36 (2)V2xv—V2—V2xiii124.51 (2)
B1vii—V1—V2iv131.93 (2)V2xv—V2—V2xiv55.49 (1)
B1vii—V1—V2v48.07 (1)V2xvi—V2—V1xviii144.89 (2)
B1vii—V1—V2vi91.64 (2)V2xvi—V2—V1xix102.90 (2)
B1vii—V1—V1xii130.30 (2)V2xvi—V2—V2xii56.49 (1)
B1vii—V1—V1ix49.70 (1)V2xvi—V2—V2ix123.51 (2)
B1vii—V1—V1xiii131.58 (2)V2xvi—V2—V2xiii55.49 (1)
B1vii—V1—V1xiv48.42 (1)V2xvi—V2—V2xiv124.51 (2)
B1viii—V1—B297.02 (2)V1xviii—V2—V1xix63.34 (1)
B1viii—V1—B2ix45.44 (2)V1xviii—V2—V2xii90.00 (1)
B1viii—V1—B2x82.98 (2)V1xviii—V2—V2ix90.00 (1)
B1viii—V1—B2xi134.56 (2)V1xviii—V2—V2xiii121.67 (2)
B1viii—V1—V2iii131.93 (2)V1xviii—V2—V2xiv58.33 (1)
B1viii—V1—V2iv88.36 (2)V1xix—V2—V2xii90.00 (1)
B1viii—V1—V2v91.64 (2)V1xix—V2—V2ix90.00 (1)
B1viii—V1—V2vi48.07 (1)V1xix—V2—V2xiii58.33 (1)
B1viii—V1—V1xii130.30 (2)V1xix—V2—V2xiv121.67 (2)
B1viii—V1—V1ix49.70 (1)V2xii—V2—V2ix180.00 (2)
B1viii—V1—V1xiii48.42 (1)V2xii—V2—V2xiii90.00 (1)
B1viii—V1—V1xiv131.58 (2)V2xii—V2—V2xiv90.00 (1)
B2—V1—B2ix79.12 (2)V2ix—V2—V2xiii90.00 (1)
B2—V1—B2x180.00 (3)V2ix—V2—V2xiv90.00 (1)
B2—V1—B2xi100.88 (2)V2xiii—V2—V2xiv180.00 (2)
B2—V1—V2iii131.01 (2)B1xvii—B1—B2v121.53 (3)
B2—V1—V2iv131.01 (2)B1xvii—B1—B2vi121.53 (3)
B2—V1—V2v48.99 (2)B1xvii—B1—V2137.27 (3)
B2—V1—V2vi48.99 (2)B1xvii—B1—V2ix137.27 (3)
B2—V1—V1xii50.44 (2)B1xvii—B1—V1xviii67.93 (2)
B2—V1—V1ix129.56 (2)B1xvii—B1—V1xix67.93 (2)
B2—V1—V1xiii90.00 (2)B1xvii—B1—V1xx67.93 (2)
B2—V1—V1xiv90.00 (2)B1xvii—B1—V1xxi67.93 (2)
B2ix—V1—B2x100.88 (2)B2v—B1—B2vi116.94 (3)
B2ix—V1—B2xi180.00 (3)B2v—B1—V267.41 (2)
B2ix—V1—V2iii131.01 (2)B2v—B1—V2ix67.41 (2)
B2ix—V1—V2iv131.01 (2)B2v—B1—V1xviii68.33 (2)
B2ix—V1—V2v48.99 (2)B2v—B1—V1xix139.66 (3)
B2ix—V1—V2vi48.99 (2)B2v—B1—V1xx68.33 (2)
B2ix—V1—V1xii129.56 (2)B2v—B1—V1xxi139.66 (3)
B2ix—V1—V1ix50.44 (2)B2vi—B1—V267.41 (2)
B2ix—V1—V1xiii90.00 (2)B2vi—B1—V2ix67.41 (2)
B2ix—V1—V1xiv90.00 (2)B2vi—B1—V1xviii139.66 (3)
B2x—V1—B2xi79.12 (2)B2vi—B1—V1xix68.33 (2)
B2x—V1—V2iii48.99 (2)B2vi—B1—V1xx139.66 (3)
B2x—V1—V2iv48.99 (2)B2vi—B1—V1xxi68.33 (2)
B2x—V1—V2v131.01 (2)V2—B1—V2ix85.47 (2)
B2x—V1—V2vi131.01 (2)V2—B1—V1xviii80.63 (2)
B2x—V1—V1xii129.56 (2)V2—B1—V1xix80.63 (2)
B2x—V1—V1ix50.44 (2)V2—B1—V1xx135.64 (3)
B2x—V1—V1xiii90.00 (2)V2—B1—V1xxi135.64 (3)
B2x—V1—V1xiv90.00 (2)V2ix—B1—V1xviii135.64 (3)
B2xi—V1—V2iii48.99 (2)V2ix—B1—V1xix135.64 (3)
B2xi—V1—V2iv48.99 (2)V2ix—B1—V1xx80.63 (2)
B2xi—V1—V2v131.01 (2)V2ix—B1—V1xxi80.63 (2)
B2xi—V1—V2vi131.01 (2)V1xviii—B1—V1xix83.16 (2)
B2xi—V1—V1xii50.44 (2)V1xviii—B1—V1xx80.60 (2)
B2xi—V1—V1ix129.56 (2)V1xviii—B1—V1xxi135.86 (3)
B2xi—V1—V1xiii90.00 (2)V1xix—B1—V1xx135.86 (3)
B2xi—V1—V1xiv90.00 (2)V1xix—B1—V1xxi80.60 (2)
V2iii—V1—V2iv63.34 (1)V1xx—B1—V1xxi83.16 (2)
V2iii—V1—V2v116.66 (2)B1v—B2—B1vi116.94 (4)
V2iii—V1—V2vi180.00 (2)B1v—B2—V2v64.88 (2)
V2iii—V1—V1xii90.00 (1)B1v—B2—V2vi137.70 (3)
V2iii—V1—V1ix90.00 (1)B1v—B2—V2xv64.88 (2)
V2iii—V1—V1xiii121.67 (2)B1v—B2—V2xvi137.70 (3)
V2iii—V1—V1xiv58.33 (1)B1v—B2—V2121.53 (3)
V2iv—V1—V2v180.00 (2)B1v—B2—V166.22 (2)
V2iv—V1—V2vi116.66 (2)B1v—B2—V1xii66.22 (2)
V2iv—V1—V1xii90.00 (1)B1vi—B2—V2v137.70 (3)
V2iv—V1—V1ix90.00 (1)B1vi—B2—V2vi64.88 (2)
V2iv—V1—V1xiii58.33 (1)B1vi—B2—V2xv137.70 (3)
V2iv—V1—V1xiv121.67 (2)B1vi—B2—V2xvi64.88 (2)
V2v—V1—V2vi63.34 (1)B1vi—B2—V2121.53 (3)
V2v—V1—V1xii90.00 (1)B1vi—B2—V166.22 (2)
V2v—V1—V1ix90.00 (1)B1vi—B2—V1xii66.22 (2)
V2v—V1—V1xiii121.67 (2)V2v—B2—V2vi86.14 (2)
V2v—V1—V1xiv58.33 (1)V2v—B2—V2xv83.44 (2)
V2vi—V1—V1xii90.00 (1)V2v—B2—V2xvi144.92 (3)
V2vi—V1—V1ix90.00 (1)V2v—B2—V272.46 (2)
V2vi—V1—V1xiii58.33 (1)V2v—B2—V178.96 (2)
V2vi—V1—V1xiv121.67 (2)V2v—B2—V1xii131.01 (3)
V1xii—V1—V1ix180.00 (2)V2vi—B2—V2xv144.92 (3)
V1xii—V1—V1xiii90.00 (1)V2vi—B2—V2xvi83.44 (2)
V1xii—V1—V1xiv90.00 (1)V2vi—B2—V272.46 (2)
V1ix—V1—V1xiii90.00 (1)V2vi—B2—V178.96 (2)
V1ix—V1—V1xiv90.00 (1)V2vi—B2—V1xii131.01 (3)
V1xiii—V1—V1xiv180.00 (2)V2xv—B2—V2xvi86.14 (2)
B1—V2—B1xii85.47 (2)V2xv—B2—V272.46 (2)
B1—V2—B2v47.71 (2)V2xv—B2—V1131.01 (3)
B1—V2—B2vi47.71 (2)V2xv—B2—V1xii78.96 (2)
B1—V2—B2xv103.31 (2)V2xvi—B2—V272.46 (2)
B1—V2—B2xvi103.31 (2)V2xvi—B2—V1131.01 (3)
B1—V2—B2137.27 (3)V2xvi—B2—V1xii78.96 (2)
B1—V2—V2v94.28 (2)V2—B2—V1140.44 (3)
B1—V2—V2vi94.28 (2)V2—B2—V1xii140.44 (3)
B1—V2—V2xv145.49 (2)V1—B2—V1xii79.12 (2)
Symmetry codes: (i) x+1/2, y+1/2, z1/2; (ii) x+1/2, y1/2, z1/2; (iii) x1/2, y+1/2, z1/2; (iv) x1/2, y1/2, z1/2; (v) x+1/2, y+1/2, z+1/2; (vi) x+1/2, y1/2, z+1/2; (vii) x1/2, y+1/2, z+1/2; (viii) x1/2, y1/2, z+1/2; (ix) x1, y, z; (x) x, y, z; (xi) x+1, y, z; (xii) x+1, y, z; (xiii) x, y1, z; (xiv) x, y+1, z; (xv) x+3/2, y+1/2, z+1/2; (xvi) x+3/2, y1/2, z+1/2; (xvii) x, y, z+1; (xviii) x+1/2, y+1/2, z+1/2; (xix) x+1/2, y1/2, z+1/2; (xx) x1/2, y+1/2, z+1/2; (xxi) x1/2, y1/2, z+1/2.
 

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