Trigonal structures of ABe₂BO₃F₂ (A = Rb, Cs, Tl) crystals

Several interesting fluoroberyllium borates were synthesized hydrothermally and characterized by single-crystal X-ray diffraction. The crystal structures of RbBe₂BO₃F₂ (RBBF; rubidium fluoroberyllium borate) and CsBe₂BO₃F₂ (CBBF; caesium fluoroberyllium borate), previously determined in the space group C2, were reinvestigated for higher symmetry and found to have more suitable solutions in the space group R32. TlBe₂BO₃F₂ (TBBF; thallium fluoroberyllium borate) was synthesized as a novel compound also having this trigonal structure type. Details of the space-group determination and unique structural features are discussed. These crystal structures were compared with that of KBe₂BO₃F₂, revealing interesting structural trends within this family of compounds that are also discussed. A crystallographic explanation of the physical morphology is postulated.

Computing details

For all compounds, data collection: CrystalClear (Rigaku/MSC, 1999); cell refinement: CrystalClear (Rigaku/MSC, 1999); data reduction: CrystalClear (Rigaku/MSC, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

(cdm1031r32)

Crystal data

BBe2F2O3Tl	Dx = 4.673 Mg m^−3
Mr = 319.20	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R32	Cell parameters from 808 reflections
a = 4.4387 (6) Å	θ = 3.1–26.0°
c = 19.942 (4) Å	µ = 35.54 mm^−1
V = 340.27 (9) Å^3	T = 293 K
Z = 3	Hexagonal plate fragment, colorless
F(000) = 408	0.36 × 0.08 × 0.04 mm

Data collection

Rigaku AFC8S diffractometer	163 independent reflections
Radiation source: fine-focus sealed tube	162 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.074
Detector resolution: 14.6199 pixels mm^-1	θmax = 26.1°, θmin = 3.1°
ω scans	h = −5→5
Absorption correction: multi-scan REQAB, CrystalClear	k = −4→5
Tmin = 0.020, Tmax = 0.241	l = −24→23
990 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0626P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.035	(Δ/σ)max < 0.001
wR(F^2) = 0.084	Δρmax = 2.65 e Å^−3
S = 1.20	Δρmin = −1.72 e Å^−3
163 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
17 parameters	Extinction coefficient: 0.013 (3)
0 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.00 (9)

Special details

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
Tl1	0.0000	0.0000	0.0000	0.0294 (8)
F1	0.3333	−0.3333	−0.0626 (6)	0.028 (2)
B1	−0.3333	0.3333	−0.1667	0.014 (5)
O1	0.358 (2)	0.025 (2)	−0.1667	0.015 (2)
Be1	0.3333	−0.3333	−0.1401 (11)	0.013 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Tl1	0.0263 (8)	0.0263 (8)	0.0357 (9)	0.0131 (4)	0.000	0.000
F1	0.030 (3)	0.030 (3)	0.024 (5)	0.0152 (16)	0.000	0.000
B1	0.002 (6)	0.002 (6)	0.038 (15)	0.001 (3)	0.000	0.000
O1	0.003 (4)	0.003 (4)	0.035 (7)	−0.001 (5)	−0.002 (2)	0.002 (2)
Be1	0.006 (4)	0.006 (4)	0.027 (11)	0.003 (2)	0.000	0.000

Geometric parameters (Å, º)

Tl1—F1	2.851 (6)	B1—O1^viii	1.369 (11)
Tl1—F1^i	2.851 (6)	B1—O1^ii	1.369 (11)
Tl1—F1^ii	2.851 (6)	B1—O1^ix	1.369 (11)
Tl1—F1^iii	2.851 (6)	O1—B1^vi	1.369 (11)
Tl1—F1^iv	2.851 (6)	O1—Be1^x	1.626 (9)
Tl1—F1^v	2.851 (6)	O1—Be1	1.626 (9)
F1—Be1	1.55 (2)	Be1—O1^xi	1.626 (9)
F1—Tl1^vi	2.851 (6)	Be1—O1^xii	1.626 (9)
F1—Tl1^vii	2.851 (6)
F1—Tl1—F1^i	180.0 (5)	Tl1—F1—Tl1^vi	102.2 (3)
F1—Tl1—F1^ii	102.2 (3)	Be1—F1—Tl1^vii	116.0 (2)
F1^i—Tl1—F1^ii	77.8 (3)	Tl1—F1—Tl1^vii	102.2 (3)
F1—Tl1—F1^iii	77.8 (3)	Tl1^vi—F1—Tl1^vii	102.2 (3)
F1^i—Tl1—F1^iii	102.2 (3)	O1^viii—B1—O1^ii	120.000 (2)
F1^ii—Tl1—F1^iii	180.0 (5)	O1^viii—B1—O1^ix	120.000 (6)
F1—Tl1—F1^iv	102.2 (3)	O1^ii—B1—O1^ix	120.000 (1)
F1^i—Tl1—F1^iv	77.8 (3)	B1^vi—O1—Be1^x	121.5 (4)
F1^ii—Tl1—F1^iv	102.2 (3)	B1^vi—O1—Be1	121.5 (4)
F1^iii—Tl1—F1^iv	77.8 (3)	Be1^x—O1—Be1	117.0 (7)
F1—Tl1—F1^v	77.8 (3)	F1—Be1—O1^xi	109.0 (7)
F1^i—Tl1—F1^v	102.2 (3)	F1—Be1—O1	109.0 (7)
F1^ii—Tl1—F1^v	77.8 (3)	O1^xi—Be1—O1	109.9 (7)
F1^iii—Tl1—F1^v	102.2 (3)	F1—Be1—O1^xii	109.0 (7)
F1^iv—Tl1—F1^v	180.0 (5)	O1^xi—Be1—O1^xii	109.9 (7)
Be1—F1—Tl1	116.0 (2)	O1—Be1—O1^xii	109.9 (7)
Be1—F1—Tl1^vi	116.0 (2)

Symmetry codes: (i) y, x, −z; (ii) x−1, y, z; (iii) y+1, x, −z; (iv) x, y+1, z; (v) y, x−1, −z; (vi) x+1, y, z; (vii) x, y−1, z; (viii) −y, x−y, z; (ix) −x+y, −x+1, z; (x) y+1/3, x−1/3, −z−1/3; (xi) −y, x−y−1, z; (xii) −x+y+1, −x, z.

(cdmrbbf3hex1)

Crystal data

BBe2F2O3Rb	Dx = 2.951 Mg m^−3
Mr = 200.30	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R32	Cell parameters from 772 reflections
a = 4.4387 (6) Å	θ = 3.1–26.7°
c = 19.820 (4) Å	µ = 10.93 mm^−1
V = 338.17 (9) Å^3	T = 293 K
Z = 3	Hexagonal plate fragment, colorless
F(000) = 276	0.50 × 0.26 × 0.24 mm

Data collection

Rigaku AFC8S diffractometer	162 independent reflections
Radiation source: fine-focus sealed tube	161 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.079
Detector resolution: 14.6306 pixels mm^-1	θmax = 26.2°, θmin = 3.1°
ω scans	h = −5→4
Absorption correction: multi-scan REQAB, CrystalClear	k = −5→5
Tmin = 0.030, Tmax = 0.073	l = −23→24
974 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)] = 0.036	w = 1/[σ^2(Fo^2) + (0.0552P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.081	(Δ/σ)max < 0.001
S = 1.18	Δρmax = 0.72 e Å^−3
162 reflections	Δρmin = −1.00 e Å^−3
16 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
0 restraints	Absolute structure parameter: 0.15 (5)

Special details

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
Rb1	0.0000	0.0000	1.0000	0.0190 (4)
F1	0.3333	−0.3333	0.9390 (2)	0.0194 (10)
B1	0.6667	−0.6667	0.8333	0.011 (2)
O1	0.3586 (11)	0.0253 (11)	0.8333	0.0109 (11)
Be1	0.3333	−0.3333	0.8618 (4)	0.0069 (15)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Rb1	0.0164 (4)	0.0164 (4)	0.0243 (7)	0.0082 (2)	0.000	0.000
F1	0.0244 (14)	0.0244 (14)	0.010 (2)	0.0122 (7)	0.000	0.000
B1	0.012 (3)	0.012 (3)	0.011 (5)	0.0059 (15)	0.000	0.000
O1	0.0046 (17)	0.0046 (17)	0.021 (3)	0.000 (2)	−0.0019 (11)	0.0019 (11)
Be1	0.005 (2)	0.005 (2)	0.010 (4)	0.0026 (10)	0.000	0.000

Geometric parameters (Å, º)

Rb1—F1	2.833 (2)	F1—Rb1^vi	2.833 (2)
Rb1—F1^i	2.833 (2)	F1—Rb1^vii	2.833 (2)
Rb1—F1^ii	2.833 (2)	B1—O1^viii	1.367 (5)
Rb1—F1^iii	2.833 (2)	B1—O1^vii	1.367 (5)
Rb1—F1^iv	2.833 (2)	B1—O1^ix	1.367 (5)
Rb1—F1^v	2.833 (2)	O1—B1^iv	1.367 (5)
Rb1—Be1^iii	3.752 (6)	O1—Be1^x	1.639 (4)
Rb1—Be1^i	3.752 (6)	O1—Be1	1.639 (4)
Rb1—Be1^ii	3.752 (6)	Be1—O1^xi	1.639 (4)
Rb1—Be1	3.752 (6)	Be1—O1^ix	1.639 (4)
Rb1—Be1^v	3.752 (6)	Be1—Rb1^vi	3.752 (6)
Rb1—Be1^iv	3.752 (6)	Be1—Rb1^vii	3.752 (6)
F1—Be1	1.532 (9)	Be1—Rb1^xii	3.867 (9)
F1—Rb1—F1^i	180.00 (17)	Be1^ii—Rb1—Be1^v	107.46 (15)
F1—Rb1—F1^ii	103.14 (10)	Be1—Rb1—Be1^v	107.46 (14)
F1^i—Rb1—F1^ii	76.86 (10)	F1—Rb1—Be1^iv	89.86 (9)
F1—Rb1—F1^iii	76.86 (10)	F1^i—Rb1—Be1^iv	90.14 (9)
F1^i—Rb1—F1^iii	103.14 (10)	F1^ii—Rb1—Be1^iv	89.86 (9)
F1^ii—Rb1—F1^iii	180.0	F1^iii—Rb1—Be1^iv	90.14 (9)
F1—Rb1—F1^iv	103.14 (10)	F1^iv—Rb1—Be1^iv	21.67 (12)
F1^i—Rb1—F1^iv	76.86 (10)	F1^v—Rb1—Be1^iv	158.33 (12)
F1^ii—Rb1—F1^iv	103.14 (10)	Be1^iii—Rb1—Be1^iv	107.46 (15)
F1^iii—Rb1—F1^iv	76.86 (10)	Be1^i—Rb1—Be1^iv	107.46 (14)
F1—Rb1—F1^v	76.86 (10)	Be1^ii—Rb1—Be1^iv	72.54 (14)
F1^i—Rb1—F1^v	103.14 (10)	Be1—Rb1—Be1^iv	72.54 (14)
F1^ii—Rb1—F1^v	76.86 (10)	Be1^v—Rb1—Be1^iv	180.000 (1)
F1^iii—Rb1—F1^v	103.14 (10)	Be1—F1—Rb1	115.24 (8)
F1^iv—Rb1—F1^v	180.0	Be1—F1—Rb1^vi	115.24 (8)
F1—Rb1—Be1^iii	90.14 (9)	Rb1—F1—Rb1^vi	103.14 (10)
F1^i—Rb1—Be1^iii	89.86 (9)	Be1—F1—Rb1^vii	115.24 (8)
F1^ii—Rb1—Be1^iii	158.33 (12)	Rb1—F1—Rb1^vii	103.14 (10)
F1^iii—Rb1—Be1^iii	21.67 (12)	Rb1^vi—F1—Rb1^vii	103.14 (10)
F1^iv—Rb1—Be1^iii	90.14 (9)	O1^viii—B1—O1^vii	120.000 (4)
F1^v—Rb1—Be1^iii	89.86 (9)	O1^viii—B1—O1^ix	120.000 (12)
F1—Rb1—Be1^i	158.33 (12)	O1^vii—B1—O1^ix	120.000 (4)
F1^i—Rb1—Be1^i	21.67 (12)	B1^iv—O1—Be1^x	121.33 (16)
F1^ii—Rb1—Be1^i	90.14 (9)	B1^iv—O1—Be1	121.33 (16)
F1^iii—Rb1—Be1^i	89.86 (9)	Be1^x—O1—Be1	117.3 (3)
F1^iv—Rb1—Be1^i	90.14 (9)	F1—Be1—O1^xi	110.1 (3)
F1^v—Rb1—Be1^i	89.86 (9)	F1—Be1—O1	110.1 (3)
Be1^iii—Rb1—Be1^i	72.54 (14)	O1^xi—Be1—O1	108.8 (3)
F1—Rb1—Be1^ii	89.86 (9)	F1—Be1—O1^ix	110.1 (3)
F1^i—Rb1—Be1^ii	90.14 (9)	O1^xi—Be1—O1^ix	108.8 (3)
F1^ii—Rb1—Be1^ii	21.67 (12)	O1—Be1—O1^ix	108.8 (3)
F1^iii—Rb1—Be1^ii	158.33 (12)	F1—Be1—Rb1^vi	43.09 (9)
F1^iv—Rb1—Be1^ii	89.86 (9)	O1^xi—Be1—Rb1^vi	145.7 (3)
F1^v—Rb1—Be1^ii	90.14 (9)	O1—Be1—Rb1^vi	102.2 (2)
Be1^iii—Rb1—Be1^ii	180.0	O1^ix—Be1—Rb1^vi	73.56 (19)
Be1^i—Rb1—Be1^ii	107.46 (14)	F1—Be1—Rb1	43.09 (9)
F1—Rb1—Be1	21.67 (12)	O1^xi—Be1—Rb1	102.2 (2)
F1^i—Rb1—Be1	158.33 (12)	O1—Be1—Rb1	73.56 (19)
F1^ii—Rb1—Be1	89.86 (9)	O1^ix—Be1—Rb1	145.7 (3)
F1^iii—Rb1—Be1	90.14 (9)	Rb1^vi—Be1—Rb1	72.54 (14)
F1^iv—Rb1—Be1	89.86 (9)	F1—Be1—Rb1^vii	43.09 (9)
F1^v—Rb1—Be1	90.14 (9)	O1^xi—Be1—Rb1^vii	73.56 (19)
Be1^iii—Rb1—Be1	107.46 (14)	O1—Be1—Rb1^vii	145.7 (3)
Be1^i—Rb1—Be1	180.00 (18)	O1^ix—Be1—Rb1^vii	102.2 (2)
Be1^ii—Rb1—Be1	72.54 (14)	Rb1^vi—Be1—Rb1^vii	72.54 (14)
F1—Rb1—Be1^v	90.14 (9)	Rb1—Be1—Rb1^vii	72.54 (14)
F1^i—Rb1—Be1^v	89.86 (9)	F1—Be1—Rb1^xii	180.000 (1)
F1^ii—Rb1—Be1^v	90.14 (9)	O1^xi—Be1—Rb1^xii	69.9 (3)
F1^iii—Rb1—Be1^v	89.86 (9)	O1—Be1—Rb1^xii	69.9 (3)
F1^iv—Rb1—Be1^v	158.33 (12)	O1^ix—Be1—Rb1^xii	69.9 (3)
F1^v—Rb1—Be1^v	21.67 (12)	Rb1^vi—Be1—Rb1^xii	136.91 (9)
Be1^iii—Rb1—Be1^v	72.54 (14)	Rb1—Be1—Rb1^xii	136.91 (9)
Be1^i—Rb1—Be1^v	72.54 (14)	Rb1^vii—Be1—Rb1^xii	136.91 (9)

Symmetry codes: (i) y, x, −z+2; (ii) x−1, y, z; (iii) y+1, x, −z+2; (iv) x, y+1, z; (v) y, x−1, −z+2; (vi) x+1, y, z; (vii) x, y−1, z; (viii) −y+1, x−y−1, z; (ix) −x+y+1, −x, z; (x) y+1/3, x−1/3, −z+5/3; (xi) −y, x−y−1, z; (xii) x+1/3, y−1/3, z−1/3.

(cbbf2a)

Crystal data

BBe2CsF2O3	Dx = 3.366 Mg m^−3
Mr = 247.74	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R32	Cell parameters from 2649 reflections
a = 4.4575 (6) Å	θ = 2.9–29.6°
c = 21.310 (4) Å	µ = 7.52 mm^−1
V = 366.68 (10) Å^3	T = 293 K
Z = 3	Hexagonal plate, colorless
F(000) = 330	0.35 × 0.32 × 0.09 mm

Data collection

Rigaku AFC8S diffractometer	200 independent reflections
Radiation source: fine-focus sealed tube	200 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.048
Detector resolution: 14.6199 pixels mm^-1	θmax = 29.3°, θmin = 5.4°
ω scans	h = −5→5
Absorption correction: multi-scan REQAB, CrystalClear	k = −5→5
Tmin = 0.163, Tmax = 0.510	l = −25→27
1166 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.P)^2 + 0.6492P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.016	(Δ/σ)max = 0.001
wR(F^2) = 0.034	Δρmax = 0.39 e Å^−3
S = 1.25	Δρmin = −0.47 e Å^−3
200 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
17 parameters	Extinction coefficient: 0.052 (4)
0 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.09 (7)

Special details

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
Cs1	1.0000	1.0000	1.0000	0.0238 (3)
F1	1.3333	0.6667	0.93099 (12)	0.0214 (5)
B1	0.6667	1.3333	0.8333	0.0101 (10)
O1	1.3596 (6)	1.0262 (6)	0.8333	0.0118 (6)
Be1	1.3333	0.6667	0.8594 (2)	0.0088 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.0201 (3)	0.0201 (3)	0.0314 (4)	0.01004 (15)	0.000	0.000
F1	0.0253 (8)	0.0253 (8)	0.0137 (11)	0.0126 (4)	0.000	0.000
B1	0.0075 (15)	0.0075 (15)	0.015 (3)	0.0037 (7)	0.000	0.000
O1	0.0060 (9)	0.0060 (9)	0.0230 (15)	0.0026 (11)	−0.0003 (6)	0.0003 (6)
Be1	0.0065 (11)	0.0065 (11)	0.014 (2)	0.0032 (6)	0.000	0.000

Geometric parameters (Å, º)

Cs1—F1^i	2.9641 (13)	F1—Cs1^vi	2.9641 (13)
Cs1—F1	2.9641 (13)	F1—Cs1^vii	2.9641 (13)
Cs1—F1^ii	2.9641 (13)	B1—O1^viii	1.369 (3)
Cs1—F1^iii	2.9641 (13)	B1—O1^iii	1.369 (3)
Cs1—F1^iv	2.9641 (13)	B1—O1^ix	1.369 (3)
Cs1—F1^v	2.9641 (13)	O1—B1^vi	1.369 (3)
Cs1—Be1^ii	3.950 (3)	O1—Be1^x	1.644 (2)
Cs1—Be1^iii	3.950 (3)	O1—Be1	1.644 (2)
Cs1—Be1^i	3.950 (3)	Be1—O1^xi	1.644 (2)
Cs1—Be1	3.950 (3)	Be1—O1^xii	1.644 (2)
Cs1—Be1^iv	3.950 (3)	Be1—Cs1^vi	3.950 (3)
Cs1—Be1^v	3.950 (3)	Be1—Cs1^vii	3.950 (3)
F1—Be1	1.526 (5)	Be1—Cs1^xiii	4.107 (5)
F1^i—Cs1—F1	180.00 (8)	Be1^i—Cs1—Be1^iv	68.70 (7)
F1^i—Cs1—F1^ii	97.51 (6)	Be1—Cs1—Be1^iv	111.30 (7)
F1—Cs1—F1^ii	82.49 (6)	F1^i—Cs1—Be1^v	95.37 (5)
F1^i—Cs1—F1^iii	82.49 (6)	F1—Cs1—Be1^v	84.63 (5)
F1—Cs1—F1^iii	97.51 (6)	F1^ii—Cs1—Be1^v	95.37 (5)
F1^ii—Cs1—F1^iii	180.0	F1^iii—Cs1—Be1^v	84.63 (5)
F1^i—Cs1—F1^iv	97.51 (6)	F1^iv—Cs1—Be1^v	160.40 (6)
F1—Cs1—F1^iv	82.49 (6)	F1^v—Cs1—Be1^v	19.60 (6)
F1^ii—Cs1—F1^iv	97.51 (6)	Be1^ii—Cs1—Be1^v	111.30 (7)
F1^iii—Cs1—F1^iv	82.49 (6)	Be1^iii—Cs1—Be1^v	68.70 (7)
F1^i—Cs1—F1^v	82.49 (6)	Be1^i—Cs1—Be1^v	111.30 (7)
F1—Cs1—F1^v	97.51 (6)	Be1—Cs1—Be1^v	68.70 (7)
F1^ii—Cs1—F1^v	82.49 (6)	Be1^iv—Cs1—Be1^v	180.0
F1^iii—Cs1—F1^v	97.51 (6)	Be1—F1—Cs1	119.74 (4)
F1^iv—Cs1—F1^v	180.0	Be1—F1—Cs1^vi	119.74 (4)
F1^i—Cs1—Be1^ii	84.63 (5)	Cs1—F1—Cs1^vi	97.51 (5)
F1—Cs1—Be1^ii	95.37 (5)	Be1—F1—Cs1^vii	119.74 (4)
F1^ii—Cs1—Be1^ii	19.60 (6)	Cs1—F1—Cs1^vii	97.51 (5)
F1^iii—Cs1—Be1^ii	160.40 (6)	Cs1^vi—F1—Cs1^vii	97.51 (5)
F1^iv—Cs1—Be1^ii	84.63 (5)	O1^viii—B1—O1^iii	120.000 (3)
F1^v—Cs1—Be1^ii	95.37 (5)	O1^viii—B1—O1^ix	120.000 (10)
F1^i—Cs1—Be1^iii	95.37 (5)	O1^iii—B1—O1^ix	120.000 (4)
F1—Cs1—Be1^iii	84.63 (5)	B1^vi—O1—Be1^x	121.53 (9)
F1^ii—Cs1—Be1^iii	160.40 (6)	B1^vi—O1—Be1	121.53 (9)
F1^iii—Cs1—Be1^iii	19.60 (6)	Be1^x—O1—Be1	116.93 (18)
F1^iv—Cs1—Be1^iii	95.37 (5)	F1—Be1—O1^xi	109.73 (15)
F1^v—Cs1—Be1^iii	84.63 (5)	F1—Be1—O1	109.73 (15)
Be1^ii—Cs1—Be1^iii	180.0	O1^xi—Be1—O1	109.21 (15)
F1^i—Cs1—Be1^i	19.60 (6)	F1—Be1—O1^xii	109.73 (15)
F1—Cs1—Be1^i	160.40 (6)	O1^xi—Be1—O1^xii	109.21 (15)
F1^ii—Cs1—Be1^i	84.63 (5)	O1—Be1—O1^xii	109.21 (15)
F1^iii—Cs1—Be1^i	95.37 (5)	F1—Be1—Cs1^vi	40.66 (4)
F1^iv—Cs1—Be1^i	84.63 (5)	O1^xi—Be1—Cs1^vi	143.72 (16)
F1^v—Cs1—Be1^i	95.37 (5)	O1—Be1—Cs1^vi	102.47 (13)
Be1^ii—Cs1—Be1^i	68.70 (7)	O1^xii—Be1—Cs1^vi	75.30 (10)
Be1^iii—Cs1—Be1^i	111.30 (7)	F1—Be1—Cs1	40.66 (4)
F1^i—Cs1—Be1	160.40 (6)	O1^xi—Be1—Cs1	102.47 (12)
F1—Cs1—Be1	19.60 (6)	O1—Be1—Cs1	75.30 (10)
F1^ii—Cs1—Be1	95.37 (5)	O1^xii—Be1—Cs1	143.72 (16)
F1^iii—Cs1—Be1	84.63 (5)	Cs1^vi—Be1—Cs1	68.70 (7)
F1^iv—Cs1—Be1	95.37 (5)	F1—Be1—Cs1^vii	40.66 (4)
F1^v—Cs1—Be1	84.63 (5)	O1^xi—Be1—Cs1^vii	75.30 (10)
Be1^ii—Cs1—Be1	111.30 (7)	O1—Be1—Cs1^vii	143.72 (16)
Be1^iii—Cs1—Be1	68.70 (7)	O1^xii—Be1—Cs1^vii	102.47 (12)
Be1^i—Cs1—Be1	180.00 (9)	Cs1^vi—Be1—Cs1^vii	68.70 (7)
F1^i—Cs1—Be1^iv	84.63 (5)	Cs1—Be1—Cs1^vii	68.70 (7)
F1—Cs1—Be1^iv	95.37 (5)	F1—Be1—Cs1^xiii	180.000 (1)
F1^ii—Cs1—Be1^iv	84.63 (5)	O1^xi—Be1—Cs1^xiii	70.27 (15)
F1^iii—Cs1—Be1^iv	95.37 (5)	O1—Be1—Cs1^xiii	70.27 (15)
F1^iv—Cs1—Be1^iv	19.60 (6)	O1^xii—Be1—Cs1^xiii	70.27 (15)
F1^v—Cs1—Be1^iv	160.40 (6)	Cs1^vi—Be1—Cs1^xiii	139.34 (4)
Be1^ii—Cs1—Be1^iv	68.70 (7)	Cs1—Be1—Cs1^xiii	139.34 (4)
Be1^iii—Cs1—Be1^iv	111.30 (7)	Cs1^vii—Be1—Cs1^xiii	139.34 (4)

Symmetry codes: (i) y, x, −z+2; (ii) y+1, x, −z+2; (iii) x−1, y, z; (iv) y, x−1, −z+2; (v) x, y+1, z; (vi) x+1, y, z; (vii) x, y−1, z; (viii) −y+2, x−y+1, z; (ix) −x+y+1, −x+3, z; (x) y+1/3, x−1/3, −z+5/3; (xi) −y+2, x−y, z; (xii) −x+y+2, −x+2, z; (xiii) x+1/3, y−1/3, z−1/3.