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Crystals of phase II K2Cr2O7, potassium dichromate, space group P\overline 1, grown from aqueous solution undergo a first-order transition to phase I, space group reportedly P21/n, at a phase-transition temperature, TPT, of 544 (2) K on first heating; the corresponding transition on cooling is at 502 (2) K. The endotherm on subsequent heatings occurs reproducibly at TPT = 531 (2) K. Mass loss between ca 531 and 544 K, identified as included water, is rapid and continues more slowly to higher temperatures for a total loss of ca 0.20%. The higher TPT on first heating is associated with the increasing pressure of superheated water occupying inclusion defects. The latent diagonal glide plane in phase II allows the structure of phase I to be inferred. The triclinic structure at 296 K has been independently redetermined. Normal probability analysis shows high consistency between the resulting and previous atomic coordinates, but with uncertainties reduced by a factor of ca 2. The earlier uncertainties are systematically underestimated by a comparable factor. The structure of phase IIb, space group A2/a on transposing axes, was determined at ca 300 K by Krivovichev et al. [Acta Cryst. (2000), C56, 629-630]. The first-order transition between phases I and II arises from the ca 60° relative rotation of terminal O atoms in each tetrahedron as the n glide plane is gained or lost. A transition between phases IIb and I, also of first order, is likely but not between phases II and IIb. An intermediate phase may exist between phases IIb and I.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S010876810402333X/bk0147sup1.cif
Contains datablocks global, 2, 1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010876810402333X/bk01471sup2.hkl
Contains datablock 1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010876810402333X/bk01472sup3.hkl
Contains datablock 2

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Portable Document Format (PDF) file https://doi.org/10.1107/S010876810402333X/bk0147sup4.pdf
Supplementary material

Comment top

Normal probability analysis shows the present coordinates do not differ significantly from the two earlier studies but that the latter systematically underestimate the uncertainties in these values by a factor \sim2. Measurement with a Perkin-Elmer Pyris-1 T GA reveals an insignificant loss of mass on first heating until TPT is reached. A sharp and reproducible mass loss of ~0.20%, based on several samples, occurs between TPT and 544 K. The thermal hysteresis and entropy change at TPT), measured with a Perkin-Elmer DSC-7 at heating rates ranging from 1 to 100 K min−1, agree with the values reported by Hess & Eysel (1989) except for the initial results on heating. A reproducible endothermic phase transition at 544 (2) K, on extrapolation to 0 K min−1 heating rate, is observed on solution-grown samples. The exothermic transition on cooling thereafter is reproducibly observed at 502 (2) K, the endothermic transition on second and subsequent heatings at 531 (2) K. The increase in TPT of 13 K is caused by the \sim5MPa pressure exerted by water at 531 K. The thermal hysteresis ranges from ~32 K at the lowest to ~80 K at the highest heating rate, isothermally extrapolating to ~29 K and is indicative of a first order phase transition. The averaged entropy change both at the initial and subsequent T(PT) is ΔS = 4.0 (1) J mol−1 K−1.

The component and total coordinate differences between phases II and IIb exceed the Δ(xyz)max < approx. 1.5 Å limit for reversible solid state phase transitions Corresponding angular changes are also unusually large, with Cr3O4 and Cr42O4 tetrahedral rotations of 67 and 81° around their respective Cr-Oshared-axes. Atomic position changes of such magnitude are highly unlikely, as is the possibility of a transition between phases II and IIb.

The unit cell and space group of monoclinic phase I determined at 573 K by Klement & Schwab (1960) has a supergroup-subgroup and unit cell relationship to phase II that allows a transition between the two phases. An inferred structure for phase I has been derived from phase II by assuming pairs of atoms related by the n glide plane in phase I undergo equal but opposite displacements at the transition. In the transition, the three terminal O atoms in each tetrahedron undergo a rotation of \sim60° about the Oshared-Cr- axis, with respect to the Cr—O—Cr plane. In consequence, the conformation of the Cr2O72− ion changes to that reported in one of the two independent ions in SrCr2O7 (Wilhelmi, 1967). No difference between corresponding atomic positions in phases I and II exceeds the Δ(xyz)max limit by more than 3 estimated uncertainties.

No atomic position in phase II differs from that inferred for the same atom in phase I by more than the Δ(xyz)max limit, the differences for K2 and O7 being without significance. The transition between phases I and II is, hence, probably of first order. If, however, TPT<<531 K, as suggested by Kozlova et al. (1978), then a new phase would be expected to intervene between phases IIb and I since a lower value for TPT would require phase I to be stable below its thermal limit.

Experimental top

The intensity data from Crystal 1 and, separately, Crystal 2 were each corrected for absorption with DIFABS following isotropic refinement (Walker & Stuart, 1983). Corrections based on azimuthal scans did not lead to significant reduction in residuals or standard uncertainties (s.u.s) and analytical corrections were precluded by the irregular crystal form. We found the results of corrections made with DIFABS for µ < 5 mm−1 are comparable with those made analytically, a conclusion supported by the minor residual systematic error detected in atomic coordinates The intensies of three control reflections showed no significant variation for either crystal. Structure solution: SIR92 E-map (Altomare et al., 1994), confirmed by Patterson solution. The refined site occupancy factors for the K and Cr atoms were not significantly different from unity. The value of a secondary extinction parameter was also refined. The structure of K2Cr2O7 has been reported both by Brandon & Brown (1968) who used a non-standard triclinic cell (a = 13.367, b = 7.376, c = 7.445 Å) and by Brunton (1973).

Computing details top

Data collection: CAD-4-PC (Enraf-Nonius, 1993) for (1). Cell refinement: CAD-4-PC (Enraf-Nonius, 1993) for (1). Data reduction: TEXSAN (Molecular Structure Corp., 1997) for (1). Program(s) used to solve structure: TEXSAN (Molecular Structure Corp., 1997) for (1). Program(s) used to refine structure: TEXSAN (Molecular Structure Corp., 1997) for (1). Software used to prepare material for publication: TEXSAN (Molecular Structure Corp., 1997) for (1).

Figures top
[Figure 1]
[Figure 2]
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[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
[Figure 10]
(1) top
Crystal data top
K2Cr2O7Z = 4
Mr = 294.18F(000) = 568
Triclinic, P1Dx = 2.694 Mg m3
Dm = 2.676 Mg m3
Dm measured by ?
Hall symbol: -P 1Melting point: 659 K
a = 7.3807 (9) ÅMo Kα radiation, λ = 0.71073 Å
b = 7.4593 (11) ÅCell parameters from 25 reflections
c = 13.3910 (16) Åθ = 14.0–15.0°
α = 96.205 (11)°µ = 4.13 mm1
β = 98.033 (10)°T = 296 K
γ = 90.914 (12)°Block, intense-orange
V = 725.37 (16) Å30.27 × 0.20 × 0.14 mm
Data collection top
Nonius CAD-4 serial
diffractometer
4096 reflections with I > 1.00σ(I)
Radiation source: sealed X-ray tubeRint = 0.011
Graphite monochromatorθmax = 30.0°, θmin = 1.5°
ω–2θ scansh = 010
Absorption correction: part of the refinement model (ΔF)
DIFABS (Walker & Stuart, 1983)
k = 1010
Tmin = 0.382, Tmax = 0.560l = 1818
4533 measured reflections3 standard reflections every 300 reflections
4227 independent reflections intensity decay: 0.0%
Refinement top
Refinement on F20 constraints
Least-squares matrix: full w = 4Fo2/[σ2(I) + (0.025I)2]
R[F2 > 2σ(F2)] = 0.025(Δ/σ)max = 0.020
wR(F2) = 0.040Δρmax = 0.49 e Å3
S = 1.58Δρmin = 0.40 e Å3
4227 reflectionsExtinction correction: Zachariasen (1967), equ(3) Acta Cryst.(1968) A24, p213.
200 parametersExtinction coefficient: 1.27 x 10-6
0 restraints
Crystal data top
K2Cr2O7γ = 90.914 (12)°
Mr = 294.18V = 725.37 (16) Å3
Triclinic, P1Z = 4
a = 7.3807 (9) ÅMo Kα radiation
b = 7.4593 (11) ŵ = 4.13 mm1
c = 13.3910 (16) ÅT = 296 K
α = 96.205 (11)°0.27 × 0.20 × 0.14 mm
β = 98.033 (10)°
Data collection top
Nonius CAD-4 serial
diffractometer
4096 reflections with I > 1.00σ(I)
Absorption correction: part of the refinement model (ΔF)
DIFABS (Walker & Stuart, 1983)
Rint = 0.011
Tmin = 0.382, Tmax = 0.5603 standard reflections every 300 reflections
4533 measured reflections intensity decay: 0.0%
4227 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.025200 parameters
wR(F2) = 0.0400 restraints
S = 1.58Δρmax = 0.49 e Å3
4227 reflectionsΔρmin = 0.40 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cr(1)0.59179 (4)0.76891 (5)0.60724 (2)0.01925 (8)
Cr(2)0.79289 (4)0.80674 (5)0.41375 (2)0.01880 (8)
Cr(3)0.81711 (4)0.42584 (5)0.11354 (2)0.01890 (8)
Cr(4)0.81344 (4)0.15250 (4)0.08323 (2)0.01835 (8)
K(1)1.10341 (8)0.66917 (7)0.64038 (4)0.03104 (13)
K(2)0.25001 (7)0.76710 (7)0.34950 (4)0.02929 (12)
K(3)0.66252 (6)0.08518 (7)0.15847 (4)0.02480 (11)
K(4)0.69509 (8)0.65240 (7)0.13583 (4)0.03184 (13)
O(1)0.7201 (3)0.6124 (3)0.64937 (14)0.0342 (5)
O(2)0.5550 (3)0.9102 (3)0.70198 (13)0.0349 (5)
O(3)0.4024 (2)0.6849 (3)0.54525 (14)0.0361 (5)
O(4)0.7076 (2)0.8937 (2)0.52700 (13)0.0296 (4)
O(5)0.9595 (2)0.6749 (2)0.44295 (12)0.0288 (4)
O(6)0.8687 (3)0.9709 (2)0.36065 (13)0.0331 (5)
O(7)0.6345 (2)0.6952 (3)0.33667 (14)0.0362 (5)
O(8)0.6891 (2)0.2927 (2)0.16402 (13)0.0306 (4)
O(9)0.9757 (2)0.5181 (3)0.19989 (12)0.0304 (4)
O(10)0.6948 (3)0.5751 (3)0.06114 (13)0.0345 (5)
O(11)0.9299 (2)0.2957 (2)0.02274 (12)0.0246 (4)
O(12)0.6919 (2)0.0006 (2)0.04330 (13)0.0296 (4)
O(13)0.9600 (2)0.0608 (3)0.14886 (15)0.0373 (5)
O(14)0.6770 (2)0.2738 (2)0.15168 (12)0.0270 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr(1)0.0190 (2)0.0207 (2)0.0186 (2)0.00273 (12)0.00384 (12)0.00238 (12)
Cr(2)0.0181 (2)0.0203 (2)0.0188 (2)0.00215 (12)0.00358 (11)0.00476 (12)
Cr(3)0.0192 (2)0.0183 (2)0.0185 (2)0.00111 (11)0.00035 (11)0.00206 (12)
Cr(4)0.0171 (2)0.0182 (2)0.0197 (2)0.00068 (11)0.00301 (11)0.00111 (12)
K(1)0.0375 (3)0.0315 (3)0.0237 (2)0.0073 (2)0.0020 (2)0.0055 (2)
K(2)0.0327 (3)0.0273 (2)0.0290 (2)0.0025 (2)0.0094 (2)0.00208 (19)
K(3)0.0236 (2)0.0243 (2)0.0261 (2)0.00002 (17)0.00360 (17)0.009 (2)
K(4)0.0373 (3)0.0302 (3)0.0278 (2)0.0102 (2)0.0035 (2)0.0023 (2)
O(1)0.0328 (9)0.0319 (9)0.0380 (10)0.0093 (7)0.0001 (7)0.0100 (8)
O(2)0.0434 (10)0.0336 (9)0.0294 (9)0.0031 (8)0.0162 (8)0.0029 (7)
O(3)0.0264 (8)0.0461 (11)0.0338 (9)0.0043 (8)0.0020 (7)0.0044 (8)
O(4)0.0381 (9)0.0248 (8)0.0294 (8)0.0010 (7)0.0168 (7)0.0027 (6)
O(5)0.0272 (8)0.0328 (9)0.0274 (8)0.0107 (7)0.0032 (6)0.0068 (7)
O(6)0.0423 (10)0.0280 (9)0.0324 (9)0.0014 (7)0.0109 (7)0.0117 (7)
O(7)0.0273 (8)0.0438 (11)0.0344 (9)0.0053 (8)0.0018 (7)0.0003 (8)
O(8)0.0302 (8)0.0290 (9)0.0336 (9)0.0070 (7)0.0084 (7)0.0045 (7)
O(9)0.0301 (8)0.0366 (9)0.0220 (7)0.0105 (7)0.0000 (6)0.0010 (7)
O(10)0.0407 (10)0.0317 (9)0.0310 (9)0.0140 (8)0.0024 (7)0.0053 (7)
O(11)0.0195 (7)0.0269 (8)0.0254 (7)0.0000 (6)0.0004 (6)0.0026 (6)
O(12)0.0368 (9)0.0245 (8)0.0278 (8)0.0078 (7)0.0055 (7)0.0046 (6)
O(13)0.0290 (9)0.0431 (11)0.0396 (10)0.0067 (8)0.0123 (7)0.0068 (8)
O(14)0.0269 (8)0.0249 (8)0.0286 (8)0.0022 (6)0.0016 (6)0.0065 (6)
Geometric parameters (Å, º) top
Cr(1)—O(1)1.6144 (17)K(2)—O(3)2.8386 (19)
Cr(1)—O(2)1.6158 (17)K(2)—O(4)v2.8569 (17)
Cr(1)—O(3)1.6036 (17)K(2)—O(5)vi2.7434 (17)
Cr(1)—O(4)1.7884 (16)K(2)—O(6)vi3.234 (2)
Cr(2)—O(4)1.7844 (16)K(2)—O(7)2.9212 (19)
Cr(2)—O(5)1.6181 (16)K(2)—O(9)vi3.0827 (17)
Cr(2)—O(6)1.6110 (17)K(2)—O(13)vii3.303 (2)
Cr(2)—O(7)1.6035 (17)K(2)—O(14)vii2.7621 (17)
Cr(3)—O(8)1.6216 (16)K(3)—O(2)iv2.8547 (17)
Cr(3)—O(9)1.6141 (16)K(3)—O(6)viii2.8990 (19)
Cr(3)—O(10)1.6034 (17)K(3)—O(7)viii3.065 (2)
Cr(3)—O(11)1.7795 (16)K(3)—O(8)2.8146 (18)
Cr(4)—O(11)1.7877 (15)K(3)—O(10)viii2.7511 (18)
Cr(4)—O(12)1.6213 (16)K(3)—O(12)2.8764 (17)
Cr(4)—O(13)1.6030 (17)K(3)—O(12)ix2.9610 (19)
Cr(4)—O(14)1.6195 (16)K(3)—O(13)x2.8108 (18)
K(1)—O(1)2.8753 (19)K(3)—O(14)ix2.8397 (17)
K(1)—O(3)i2.7046 (19)K(4)—O(1)xi2.892 (2)
K(1)—O(5)2.7131 (17)K(4)—O(2)xi3.134 (2)
K(1)—O(5)ii2.6920 (18)K(4)—O(8)vii2.8501 (18)
K(1)—O(6)iii2.6912 (18)K(4)—O(9)xii2.9498 (19)
K(1)—O(8)ii2.8267 (18)K(4)—O(10)2.7604 (19)
K(1)—O(9)ii2.7995 (18)K(4)—O(11)xii2.9618 (16)
K(2)—O(1)iv2.8442 (19)K(4)—O(12)xiii2.7483 (18)
K(2)—O(2)v2.9778 (19)K(4)—O(14)2.8088 (17)
Cr(1)···K(2)v3.5954 (6)K(4)···O(14)2.8088 (17)
Cr(3)···K(1)ii3.4180 (6)K(4)···O(8)vii2.8501 (18)
Cr(3)···O(11)xii3.5748 (17)K(4)···O(1)xi2.892 (2)
Cr(4)···O(9)xii3.5050 (17)K(4)···O(9)xii2.9498 (19)
Cr(4)···O(2)xiv3.5230 (19)K(4)···O(11)xii2.9618 (16)
Cr(4)···K(3)ix3.5289 (7)K(4)···O(2)xi3.134 (2)
K(1)···O(6)iii2.6912 (18)O(1)···O(9)ii3.048 (3)
K(1)···O(5)ii2.6920 (18)O(1)···O(3)iv3.249 (3)
K(1)···O(3)i2.7046 (19)O(1)···O(5)ii3.482 (2)
K(1)···O(5)2.7131 (17)O(1)···O(7)iv3.490 (3)
K(1)···O(9)ii2.7995 (18)O(2)···O(8)iv3.187 (2)
K(1)···O(8)ii2.8267 (18)O(2)···O(14)xv3.207 (2)
K(1)···O(1)2.8753 (19)O(2)···O(12)xv3.409 (2)
K(1)···O(7)ii3.377 (2)O(2)···O(13)xv3.454 (3)
K(2)···O(5)vi2.7434 (17)O(3)···O(3)iv3.324 (4)
K(2)···O(14)vii2.7621 (17)O(3)···O(5)vi3.360 (2)
K(2)···O(3)2.8386 (19)O(3)···O(7)iv3.417 (3)
K(2)···O(1)iv2.8442 (19)O(4)···O(6)iii3.365 (3)
K(2)···O(4)v2.8569 (17)O(5)···O(5)ii3.187 (3)
K(2)···O(7)2.9212 (19)O(5)···O(9)3.357 (2)
K(2)···O(2)v2.9778 (19)O(6)···O(13)xii3.250 (3)
K(2)···O(9)vi3.0827 (17)O(7)···O(14)vii3.166 (2)
K(2)···O(6)vi3.234 (2)O(7)···O(9)3.510 (3)
K(2)···O(13)vii3.303 (2)O(9)···O(14)xii3.154 (2)
K(3)···O(10)viii2.7511 (18)O(9)···O(13)xii3.326 (3)
K(3)···O(13)x2.8108 (18)O(9)···O(11)xii3.570 (2)
K(3)···O(8)2.8146 (18)O(10)···O(10)vii3.223 (4)
K(3)···O(14)ix2.8397 (17)O(10)···O(11)xii3.299 (3)
K(3)···O(2)iv2.8547 (17)O(10)···O(14)vii3.317 (3)
K(3)···O(12)2.8764 (17)O(10)···O(12)xiii3.595 (3)
K(3)···O(6)viii2.8990 (19)O(11)···O(11)xii3.348 (3)
K(3)···O(12)ix2.9610 (19)O(11)···O(13)x3.353 (3)
K(3)···O(7)viii3.065 (2)O(11)···O(12)x3.582 (2)
K(4)···O(12)xiii2.7483 (18)O(12)···O(13)x3.445 (3)
K(4)···O(10)2.7604 (19)
O(1)—Cr(1)—O(2)108.87 (10)O(7)viii—K(3)—O(14)ix64.72 (5)
O(1)—Cr(1)—O(3)110.89 (10)O(8)—K(3)—O(10)viii150.58 (6)
O(1)—Cr(1)—O(4)110.25 (9)O(8)—K(3)—O(12)72.02 (5)
O(2)—Cr(1)—O(3)110.70 (10)O(8)—K(3)—O(12)ix77.35 (5)
O(2)—Cr(1)—O(4)106.54 (9)O(8)—K(3)—O(13)x83.21 (5)
O(3)—Cr(1)—O(4)109.49 (9)O(8)—K(3)—O(14)ix122.38 (5)
O(4)—Cr(2)—O(5)108.86 (8)O(10)viii—K(3)—O(12)79.38 (5)
O(4)—Cr(2)—O(6)109.55 (9)O(10)viii—K(3)—O(12)ix97.76 (5)
O(4)—Cr(2)—O(7)110.43 (9)O(10)viii—K(3)—O(13)x82.68 (6)
O(5)—Cr(2)—O(6)108.92 (9)O(10)viii—K(3)—O(14)ix72.77 (5)
O(5)—Cr(2)—O(7)109.32 (10)O(12)—K(3)—O(12)ix66.62 (6)
O(6)—Cr(2)—O(7)109.72 (10)O(12)—K(3)—O(13)x74.55 (6)
O(8)—Cr(3)—O(9)109.26 (9)O(12)—K(3)—O(14)ix107.84 (5)
O(8)—Cr(3)—O(10)109.99 (10)O(12)ix—K(3)—O(13)x140.27 (6)
O(8)—Cr(3)—O(11)109.11 (8)O(12)ix—K(3)—O(14)ix53.85 (5)
O(9)—Cr(3)—O(10)111.28 (10)O(13)x—K(3)—O(14)ix154.15 (6)
O(9)—Cr(3)—O(11)106.47 (8)O(1)xi—K(4)—O(2)xi51.52 (5)
O(10)—Cr(3)—O(11)110.66 (8)O(1)xi—K(4)—O(8)vii94.10 (5)
O(11)—Cr(4)—O(12)109.64 (8)O(1)xi—K(4)—O(9)xii62.90 (5)
O(11)—Cr(4)—O(13)109.56 (8)O(1)xi—K(4)—O(10)161.66 (6)
O(11)—Cr(4)—O(14)108.49 (8)O(1)xi—K(4)—O(11)xii108.42 (5)
O(12)—Cr(4)—O(13)110.50 (10)O(1)xi—K(4)—O(12)xiii116.50 (5)
O(12)—Cr(4)—O(14)108.43 (9)O(1)xi—K(4)—O(14)86.44 (5)
O(13)—Cr(4)—O(14)110.18 (10)O(2)xi—K(4)—O(8)vii64.16 (5)
O(1)—K(1)—O(3)i154.63 (6)O(2)xi—K(4)—O(9)xii106.97 (5)
O(1)—K(1)—O(5)78.80 (5)O(2)xi—K(4)—O(10)145.70 (5)
O(1)—K(1)—O(5)ii77.34 (5)O(2)xi—K(4)—O(11)xii120.07 (5)
O(1)—K(1)—O(6)iii102.26 (6)O(2)xi—K(4)—O(12)xiii70.49 (5)
O(1)—K(1)—O(8)ii111.58 (5)O(2)xi—K(4)—O(14)129.20 (5)
O(1)—K(1)—O(9)ii64.96 (5)O(8)vii—K(4)—O(9)xii151.46 (5)
O(3)i—K(1)—O(5)76.65 (5)O(8)vii—K(4)—O(10)92.53 (5)
O(3)i—K(1)—O(5)ii89.13 (6)O(8)vii—K(4)—O(11)xii153.71 (5)
O(3)i—K(1)—O(6)iii81.29 (6)O(8)vii—K(4)—O(12)xiii80.31 (5)
O(3)i—K(1)—O(8)ii93.50 (5)O(8)vii—K(4)—O(14)97.34 (5)
O(3)i—K(1)—O(9)ii132.45 (6)O(9)xii—K(4)—O(10)104.94 (5)
O(5)—K(1)—O(5)ii72.27 (6)O(9)xii—K(4)—O(11)xii54.80 (4)
O(5)—K(1)—O(6)iii83.55 (6)O(9)xii—K(4)—O(12)xiii123.95 (5)
O(5)—K(1)—O(8)ii168.37 (5)O(9)xii—K(4)—O(14)66.36 (5)
O(5)—K(1)—O(9)ii135.58 (5)O(10)—K(4)—O(11)xii70.31 (5)
O(5)ii—K(1)—O(6)iii155.49 (5)O(10)—K(4)—O(12)xiii81.48 (5)
O(5)ii—K(1)—O(8)ii114.28 (5)O(10)—K(4)—O(14)75.75 (5)
O(5)ii—K(1)—O(9)ii75.33 (5)O(11)xii—K(4)—O(12)xiii77.60 (5)
O(6)iii—K(1)—O(8)ii88.91 (6)O(11)xii—K(4)—O(14)97.43 (5)
O(6)iii—K(1)—O(9)ii127.21 (6)O(12)xiii—K(4)—O(14)157.00 (5)
O(8)ii—K(1)—O(9)ii55.93 (5)Cr(1)—O(1)—K(1)114.36 (9)
O(1)iv—K(2)—O(2)v141.70 (5)Cr(1)—O(1)—K(2)iv144.21 (10)
O(1)iv—K(2)—O(3)69.73 (6)Cr(1)—O(1)—K(4)xvi103.26 (8)
O(1)iv—K(2)—O(4)v144.47 (5)K(1)—O(1)—K(2)iv93.43 (5)
O(1)iv—K(2)—O(5)vi77.06 (5)K(1)—O(1)—K(4)xvi104.07 (6)
O(1)iv—K(2)—O(6)vi123.00 (5)K(2)iv—O(1)—K(4)xvi90.42 (5)
O(1)iv—K(2)—O(7)74.50 (6)Cr(1)—O(2)—K(2)v98.66 (8)
O(1)iv—K(2)—O(9)vi61.74 (5)Cr(1)—O(2)—K(3)iv154.96 (10)
O(1)iv—K(2)—O(13)vii120.92 (5)Cr(1)—O(2)—K(4)xvi93.82 (8)
O(1)iv—K(2)—O(14)vii88.26 (5)K(2)v—O(2)—K(3)iv99.10 (6)
O(2)v—K(2)—O(3)109.63 (5)K(2)v—O(2)—K(4)xvi127.47 (7)
O(2)v—K(2)—O(4)v55.75 (5)K(3)iv—O(2)—K(4)xvi89.25 (5)
O(2)v—K(2)—O(5)vi140.92 (5)Cr(1)—O(3)—K(1)vi119.64 (9)
O(2)v—K(2)—O(6)vi93.86 (5)Cr(1)—O(3)—K(2)124.85 (10)
O(2)v—K(2)—O(7)68.92 (5)K(1)vi—O(3)—K(2)102.31 (6)
O(2)v—K(2)—O(9)vi125.21 (5)Cr(1)—O(4)—Cr(2)126.91 (10)
O(2)v—K(2)—O(13)vii66.48 (5)Cr(1)—O(4)—K(2)v98.82 (7)
O(2)v—K(2)—O(14)vii67.82 (5)Cr(2)—O(4)—K(2)v133.71 (8)
O(3)—K(2)—O(4)v74.91 (6)Cr(2)—O(5)—K(1)119.63 (8)
O(3)—K(2)—O(5)vi73.98 (5)Cr(2)—O(5)—K(1)ii113.93 (8)
O(3)—K(2)—O(6)vi110.23 (5)Cr(2)—O(5)—K(2)i108.75 (8)
O(3)—K(2)—O(7)74.36 (5)K(1)—O(5)—K(1)ii107.73 (6)
O(3)—K(2)—O(9)vi124.26 (5)K(1)—O(5)—K(2)i104.62 (6)
O(3)—K(2)—O(13)vii167.72 (5)K(1)ii—O(5)—K(2)i99.99 (5)
O(3)—K(2)—O(14)vii140.05 (5)Cr(2)—O(6)—K(1)iii146.48 (10)
O(4)v—K(2)—O(5)vi90.22 (5)Cr(2)—O(6)—K(2)i89.69 (8)
O(4)v—K(2)—O(6)vi66.73 (5)Cr(2)—O(6)—K(3)xiii102.13 (8)
O(4)v—K(2)—O(7)99.45 (5)K(1)iii—O(6)—K(2)i114.18 (6)
O(4)v—K(2)—O(9)vi143.95 (5)K(1)iii—O(6)—K(3)xiii93.47 (5)
O(4)v—K(2)—O(13)vii93.91 (5)K(2)i—O(6)—K(3)xiii106.60 (6)
O(4)v—K(2)—O(14)vii122.45 (5)Cr(2)—O(7)—K(2)120.27 (10)
O(5)vi—K(2)—O(6)vi51.36 (5)Cr(2)—O(7)—K(3)xiii95.83 (8)
O(5)vi—K(2)—O(7)143.07 (6)K(2)—O(7)—K(3)xiii95.70 (6)
O(5)vi—K(2)—O(9)vi70.08 (5)Cr(3)—O(8)—K(1)ii96.66 (7)
O(5)vi—K(2)—O(13)vii101.46 (5)Cr(3)—O(8)—K(3)132.71 (9)
O(5)vi—K(2)—O(14)vii134.47 (5)Cr(3)—O(8)—K(4)vii117.38 (9)
O(6)vi—K(2)—O(7)162.49 (5)K(1)ii—O(8)—K(3)92.44 (5)
O(6)vi—K(2)—O(9)vi77.52 (5)K(1)ii—O(8)—K(4)vii121.40 (6)
O(6)vi—K(2)—O(13)vii59.61 (4)K(3)—O(8)—K(4)vii96.06 (5)
O(6)vi—K(2)—O(14)vii109.72 (5)Cr(3)—O(9)—K(1)ii97.89 (7)
O(7)—K(2)—O(9)vi114.55 (5)Cr(3)—O(9)—K(2)i168.27 (10)
O(7)—K(2)—O(13)vii113.19 (5)Cr(3)—O(9)—K(4)xii101.45 (8)
O(7)—K(2)—O(14)vii67.64 (5)K(1)ii—O(9)—K(2)i89.99 (5)
O(9)vi—K(2)—O(13)vii62.66 (5)K(1)ii—O(9)—K(4)xii104.49 (6)
O(9)vi—K(2)—O(14)vii65.04 (5)K(2)i—O(9)—K(4)xii84.85 (5)
O(13)vii—K(2)—O(14)vii50.70 (5)Cr(3)—O(10)—K(3)xiii122.02 (9)
O(2)iv—K(3)—O(6)viii69.60 (5)Cr(3)—O(10)—K(4)124.82 (9)
O(2)iv—K(3)—O(7)viii68.55 (5)K(3)xiii—O(10)—K(4)100.79 (6)
O(2)iv—K(3)—O(8)68.41 (5)Cr(3)—O(11)—Cr(4)123.97 (8)
O(2)iv—K(3)—O(10)viii138.19 (6)Cr(3)—O(11)—K(4)xii96.85 (6)
O(2)iv—K(3)—O(12)127.25 (6)Cr(4)—O(11)—K(4)xii137.82 (8)
O(2)iv—K(3)—O(12)ix71.75 (5)Cr(4)—O(12)—K(3)131.20 (9)
O(2)iv—K(3)—O(13)x131.37 (5)Cr(4)—O(12)—K(3)ix96.32 (8)
O(2)iv—K(3)—O(14)ix68.56 (5)Cr(4)—O(12)—K(4)viii117.75 (9)
O(6)viii—K(3)—O(7)viii52.22 (5)K(3)—O(12)—K(3)ix113.38 (6)
O(6)viii—K(3)—O(8)85.14 (5)K(3)—O(12)—K(4)viii98.02 (5)
O(6)viii—K(3)—O(10)viii113.49 (5)K(3)ix—O(12)—K(4)viii95.00 (5)
O(6)viii—K(3)—O(12)139.16 (5)Cr(4)—O(13)—K(2)vii88.99 (8)
O(6)viii—K(3)—O(12)ix141.16 (5)Cr(4)—O(13)—K(3)x138.98 (10)
O(6)viii—K(3)—O(13)x69.38 (5)K(2)vii—O(13)—K(3)x106.93 (6)
O(6)viii—K(3)—O(14)ix112.98 (5)Cr(4)—O(14)—K(2)vii109.90 (8)
O(7)viii—K(3)—O(8)127.44 (5)Cr(4)—O(14)—K(3)ix101.07 (7)
O(7)viii—K(3)—O(10)viii81.16 (5)Cr(4)—O(14)—K(4)124.48 (8)
O(7)viii—K(3)—O(12)160.50 (5)K(2)vii—O(14)—K(3)ix104.82 (5)
O(7)viii—K(3)—O(12)ix115.19 (5)K(2)vii—O(14)—K(4)93.89 (5)
O(7)viii—K(3)—O(13)x104.18 (6)K(3)ix—O(14)—K(4)120.72 (6)
Cr(1)—O(1)—K(1)—O(3)i71.97 (17)Cr(4)—O(14)—K(4)—O(10)50.59 (10)
Cr(1)—O(1)—K(1)—O(5)57.21 (10)Cr(4)—O(14)—K(4)—O(11)xii16.85 (11)
Cr(1)—O(1)—K(1)—O(5)ii131.32 (10)Cr(4)—O(14)—K(4)—O(12)xiii58.86 (19)
Cr(1)—O(1)—K(1)—O(6)iii23.57 (11)K(1)—O(1)—Cr(1)—O(2)96.48 (10)
Cr(1)—O(1)—K(1)—O(8)ii117.30 (9)K(1)—O(1)—Cr(1)—O(3)141.49 (9)
Cr(1)—O(1)—K(1)—O(9)ii149.13 (11)K(1)—O(1)—Cr(1)—O(4)20.06 (11)
Cr(1)—O(1)—K(2)iv—O(2)viii56.7 (2)K(1)—O(1)—K(2)iv—O(2)viii161.19 (7)
Cr(1)—O(1)—K(2)iv—O(3)iv39.68 (16)K(1)—O(1)—K(2)iv—O(3)iv102.47 (6)
Cr(1)—O(1)—K(2)iv—O(4)viii45.5 (2)K(1)—O(1)—K(2)iv—O(4)viii96.64 (9)
Cr(1)—O(1)—K(2)iv—O(5)ii117.16 (17)K(1)—O(1)—K(2)iv—O(5)ii25.00 (5)
Cr(1)—O(1)—K(2)iv—O(6)ii141.20 (15)K(1)—O(1)—K(2)iv—O(6)ii0.96 (8)
Cr(1)—O(1)—K(2)iv—O(7)iv39.03 (17)K(1)—O(1)—K(2)iv—O(7)iv178.82 (6)
Cr(1)—O(1)—K(2)iv—O(9)ii168.71 (19)K(1)—O(1)—K(2)iv—O(9)ii49.14 (5)
Cr(1)—O(1)—K(4)xvi—O(2)9.84 (7)K(1)—O(1)—K(4)xvi—O(2)109.89 (8)
Cr(1)—O(2)—K(2)v—O(3)v57.90 (9)K(1)—O(5)—Cr(2)—O(4)11.38 (12)
Cr(1)—O(2)—K(2)v—O(4)3.15 (7)K(1)—O(5)—Cr(2)—O(6)108.02 (10)
Cr(1)—O(2)—K(2)v—O(5)iii30.65 (13)K(1)—O(5)—Cr(2)—O(7)132.09 (10)
Cr(1)—O(2)—K(2)v—O(6)iii55.18 (8)K(1)—O(5)—K(1)ii—O(1)ii82.11 (6)
Cr(1)—O(2)—K(2)v—O(7)v121.53 (9)K(1)—O(5)—K(1)ii—O(5)ii0.0000
Cr(1)—O(2)—K(2)v—O(9)iii132.63 (8)K(1)—O(5)—K(1)ii—O(6)viii9.74 (16)
Cr(1)—O(2)—K(3)iv—O(6)v39.9 (2)K(1)—O(5)—K(1)ii—O(8)169.70 (5)
Cr(1)—O(2)—K(3)iv—O(7)v96.1 (3)K(1)—O(5)—K(1)ii—O(9)149.18 (7)
Cr(1)—O(2)—K(3)iv—O(8)iv53.0 (2)K(1)—O(5)—K(2)i—O(1)ii84.21 (6)
Cr(1)—O(2)—K(3)iv—O(10)v142.7 (2)K(1)—O(5)—K(2)i—O(2)iii89.70 (9)
Cr(1)—O(2)—K(3)iv—O(12)iv97.1 (2)K(1)—O(5)—K(2)i—O(4)iii62.32 (6)
Cr(1)—O(2)—K(4)xvi—O(1)9.59 (6)K(1)—O(5)—K(2)i—O(6)121.73 (8)
Cr(1)—O(3)—K(2)—O(1)iv126.12 (13)K(1)—O(5)—K(2)i—O(9)148.53 (7)
Cr(1)—O(3)—K(2)—O(2)v13.03 (13)K(1)—O(5)—K(2)i—O(13)xii156.35 (5)
Cr(1)—O(3)—K(2)—O(4)v57.38 (12)K(1)—O(5)—K(2)i—O(14)xii158.61 (6)
Cr(1)—O(3)—K(2)—O(5)vi152.06 (13)K(1)—O(5)ii—Cr(2)ii—O(4)ii118.09 (8)
Cr(1)—O(3)—K(2)—O(6)vi115.01 (11)K(1)—O(5)ii—Cr(2)ii—O(6)ii122.51 (9)
Cr(1)—O(3)—K(2)—O(7)47.22 (11)K(1)—O(5)ii—Cr(2)ii—O(7)ii2.62 (11)
Cr(1)—O(3)—K(2)—O(9)vi156.57 (10)K(1)—O(5)ii—K(1)ii—O(1)ii80.14 (6)
Cr(1)—O(3)—K(2)—O(13)vii82.3 (3)K(1)—O(5)ii—K(1)ii—O(5)0.0000
Cr(1)—O(3)—K(2)—O(14)vii65.54 (16)K(1)—O(5)ii—K(1)ii—O(6)viii175.95 (7)
Cr(1)—O(4)—Cr(2)—O(5)66.67 (14)K(1)—O(5)ii—K(1)ii—O(8)126.0 (3)
Cr(1)—O(4)—Cr(2)—O(6)174.32 (12)K(1)—O(5)ii—K(1)ii—O(9)45.08 (9)
Cr(1)—O(4)—Cr(2)—O(7)53.35 (15)K(1)—O(6)iii—Cr(2)iii—O(4)iii8.6 (2)
Cr(1)—O(4)—K(2)v—O(2)2.85 (6)K(1)—O(6)iii—Cr(2)iii—O(5)iii127.60 (18)
Cr(1)—O(4)—K(2)v—O(3)v130.05 (8)K(1)—O(6)iii—Cr(2)iii—O(7)iii112.76 (18)
Cr(1)—O(4)—K(2)v—O(5)iii156.62 (7)K(1)—O(8)ii—Cr(3)ii—O(9)ii4.82 (10)
Cr(1)—O(4)—K(2)v—O(6)iii109.57 (8)K(1)—O(8)ii—Cr(3)ii—O(10)ii127.24 (8)
Cr(1)—O(4)—K(2)v—O(7)v59.19 (8)K(1)—O(8)ii—Cr(3)ii—O(11)ii111.21 (7)
Cr(1)—O(4)—K(2)v—O(9)iii101.62 (9)K(1)—O(8)ii—K(3)ii—O(2)i71.19 (6)
Cr(2)—O(4)—Cr(1)—O(1)58.87 (15)K(1)—O(8)ii—K(3)ii—O(6)iii1.23 (5)
Cr(2)—O(4)—Cr(1)—O(2)176.85 (12)K(1)—O(8)ii—K(3)ii—O(7)iii34.14 (8)
Cr(2)—O(4)—Cr(1)—O(3)63.40 (15)K(1)—O(8)ii—K(3)ii—O(10)iii130.35 (10)
Cr(2)—O(4)—K(2)v—O(2)174.35 (15)K(1)—O(8)ii—K(3)ii—O(12)ii144.45 (6)
Cr(2)—O(4)—K(2)v—O(3)v58.45 (12)K(1)—O(9)ii—Cr(3)ii—O(8)ii4.88 (10)
Cr(2)—O(4)—K(2)v—O(5)iii14.88 (12)K(1)—O(9)ii—Cr(3)ii—O(10)ii126.52 (8)
Cr(2)—O(4)—K(2)v—O(6)iii61.93 (11)K(1)—O(9)ii—Cr(3)ii—O(11)ii112.82 (7)
Cr(2)—O(4)—K(2)v—O(7)v129.31 (12)K(2)—O(1)iv—Cr(1)iv—O(2)iv125.76 (16)
Cr(2)—O(4)—K(2)v—O(9)iii69.88 (15)K(2)—O(1)iv—Cr(1)iv—O(3)iv3.7 (2)
Cr(2)—O(5)—K(1)—O(1)52.06 (10)K(2)—O(1)iv—Cr(1)iv—O(4)iv117.70 (16)
Cr(2)—O(5)—K(1)—O(3)i134.38 (11)K(2)—O(1)iv—K(1)iv—O(3)xvii84.84 (14)
Cr(2)—O(5)—K(1)—O(5)ii132.20 (13)K(2)—O(1)iv—K(1)iv—O(5)vi25.48 (5)
Cr(2)—O(5)—K(1)—O(6)iii51.85 (10)K(2)—O(1)iv—K(1)iv—O(5)iv99.59 (6)
Cr(2)—O(5)—K(1)—O(8)ii101.8 (3)K(2)—O(1)iv—K(1)iv—O(6)xviii179.62 (5)
Cr(2)—O(5)—K(1)—O(9)ii87.12 (12)K(2)—O(1)iv—K(1)iv—O(8)vi85.89 (6)
Cr(2)—O(5)—K(1)ii—O(1)ii142.68 (9)K(2)—O(1)iv—K(1)iv—O(9)vi54.06 (5)
Cr(2)—O(5)—K(1)ii—O(5)ii135.21 (12)K(2)—O(2)v—Cr(1)v—O(1)v114.54 (8)
Cr(2)—O(5)—K(1)ii—O(6)viii125.48 (13)K(2)—O(2)v—Cr(1)v—O(3)v123.31 (9)
Cr(2)—O(5)—K(1)ii—O(8)34.49 (10)K(2)—O(2)v—Cr(1)v—O(4)v4.35 (9)
Cr(2)—O(5)—K(1)ii—O(9)75.61 (9)K(2)—O(3)—Cr(1)—O(1)130.64 (11)
Cr(2)—O(5)—K(2)i—O(1)ii146.88 (9)K(2)—O(3)—Cr(1)—O(2)108.40 (12)
Cr(2)—O(5)—K(2)i—O(2)iii39.21 (13)K(2)—O(3)—Cr(1)—O(4)8.76 (14)
Cr(2)—O(5)—K(2)i—O(4)iii66.59 (9)K(2)—O(4)v—Cr(1)v—O(1)v113.45 (8)
Cr(2)—O(5)—K(2)i—O(6)7.18 (7)K(2)—O(4)v—Cr(1)v—O(2)v4.53 (10)
Cr(2)—O(5)—K(2)i—O(9)82.56 (9)K(2)—O(4)v—Cr(1)v—O(3)v124.28 (9)
Cr(2)—O(5)—K(2)i—O(13)xii27.44 (9)K(2)—O(4)v—Cr(2)v—O(5)v102.80 (12)
Cr(2)—O(5)—K(2)i—O(14)xii72.49 (11)K(2)—O(4)v—Cr(2)v—O(6)v16.21 (15)
Cr(2)—O(6)—K(1)iii—O(1)iii131.21 (18)K(2)—O(4)v—Cr(2)v—O(7)v137.17 (12)
Cr(2)—O(6)—K(1)iii—O(5)iii54.19 (19)K(2)—O(7)—Cr(2)—O(4)23.68 (13)
Cr(2)—O(6)—K(2)i—O(1)ii23.73 (10)K(2)—O(7)—Cr(2)—O(5)143.43 (9)
Cr(2)—O(6)—K(2)i—O(2)iii167.25 (7)K(2)—O(7)—Cr(2)—O(6)97.18 (11)
Cr(2)—O(6)—K(2)i—O(4)iii117.26 (8)K(2)—O(7)—K(3)xiii—O(2)v39.12 (5)
Cr(2)—O(6)—K(2)i—O(5)6.83 (6)K(2)—O(7)—K(3)xiii—O(6)119.36 (8)
Cr(2)—O(6)—K(2)i—O(9)67.52 (7)K(2)—O(7)—K(3)xiii—O(10)111.52 (6)
Cr(2)—O(6)—K(2)i—O(13)xii132.97 (9)K(2)—O(13)vii—Cr(4)vii—O(11)vii123.32 (7)
Cr(2)—O(6)—K(2)i—O(14)xii124.95 (7)K(2)—O(13)vii—Cr(4)vii—O(12)vii115.77 (8)
Cr(2)—O(6)—K(3)xiii—O(2)v80.10 (9)K(2)—O(13)vii—Cr(4)vii—O(14)vii4.03 (9)
Cr(2)—O(6)—K(3)xiii—O(7)1.95 (7)K(2)—O(13)vii—K(3)xix—O(2)xx66.63 (9)
Cr(2)—O(6)—K(3)xiii—O(10)54.76 (10)K(2)—O(13)vii—K(3)xix—O(6)vi32.51 (5)
Cr(2)—O(7)—K(2)—O(1)iv128.55 (12)K(2)—O(13)vii—K(3)xix—O(7)vi7.11 (7)
Cr(2)—O(7)—K(2)—O(2)v63.05 (11)K(2)—O(13)vii—K(3)xix—O(10)vi86.02 (6)
Cr(2)—O(7)—K(2)—O(3)55.75 (11)K(2)—O(14)vii—Cr(4)vii—O(11)vii125.07 (7)
Cr(2)—O(7)—K(2)—O(4)v15.55 (12)K(2)—O(14)vii—Cr(4)vii—O(12)vii115.92 (8)
Cr(2)—O(7)—K(2)—O(5)vi87.63 (14)K(2)—O(14)vii—Cr(4)vii—O(13)vii5.13 (11)
Cr(2)—O(7)—K(2)—O(6)vi52.1 (2)K(2)—O(14)vii—K(3)xiii—O(2)v35.26 (6)
Cr(2)—O(7)—K(2)—O(9)vi176.73 (10)K(2)—O(14)vii—K(3)xiii—O(6)19.76 (7)
Cr(2)—O(7)—K(2)—O(13)vii113.97 (11)K(2)—O(14)vii—K(3)xiii—O(7)40.33 (5)
Cr(2)—O(7)—K(2)—O(14)vii136.85 (12)K(2)—O(14)vii—K(3)xiii—O(10)128.52 (6)
Cr(2)—O(7)—K(3)xiii—O(2)v82.17 (8)K(2)—O(14)vii—K(4)vii—O(8)101.24 (5)
Cr(2)—O(7)—K(3)xiii—O(6)1.92 (6)K(2)—O(14)vii—K(4)vii—O(9)vi54.34 (5)
Cr(2)—O(7)—K(3)xiii—O(10)127.19 (9)K(2)—O(14)vii—K(4)vii—O(10)vii168.01 (6)
Cr(3)—O(8)—K(1)ii—O(1)ii32.06 (9)K(2)—O(14)vii—K(4)vii—O(11)vi100.58 (5)
Cr(3)—O(8)—K(1)ii—O(5)53.34 (9)K(2)—O(14)vii—K(4)vii—O(12)ix176.29 (12)
Cr(3)—O(8)—K(1)ii—O(5)ii175.7 (2)K(3)—O(2)iv—Cr(1)iv—O(1)iv110.7 (2)
Cr(3)—O(8)—K(1)ii—O(6)viii134.83 (8)K(3)—O(2)iv—Cr(1)iv—O(3)iv11.4 (3)
Cr(3)—O(8)—K(1)ii—O(9)3.16 (7)K(3)—O(2)iv—Cr(1)iv—O(4)iv130.4 (2)
Cr(3)—O(8)—K(3)—O(2)iv172.57 (14)K(3)—O(2)iv—K(2)viii—O(1)xxi22.53 (11)
Cr(3)—O(8)—K(3)—O(6)viii102.61 (12)K(3)—O(2)iv—K(2)viii—O(13)ix88.15 (6)
Cr(3)—O(8)—K(3)—O(7)viii135.53 (11)K(3)—O(2)iv—K(2)viii—O(14)ix32.80 (5)
Cr(3)—O(8)—K(3)—O(10)viii29.0 (2)K(3)—O(8)—Cr(3)—O(9)104.39 (13)
Cr(3)—O(8)—K(3)—O(12)43.06 (12)K(3)—O(8)—Cr(3)—O(10)133.20 (12)
Cr(3)—O(8)—K(3)—O(12)ix112.29 (13)K(3)—O(8)—Cr(3)—O(11)11.64 (14)
Cr(3)—O(8)—K(3)—O(13)x32.84 (12)K(3)—O(8)—K(1)ii—O(1)ii101.45 (5)
Cr(3)—O(8)—K(3)—O(14)ix143.18 (11)K(3)—O(8)—K(1)ii—O(5)173.15 (5)
Cr(3)—O(8)—K(4)vii—O(9)vi90.04 (13)K(3)—O(8)—K(1)ii—O(5)ii50.8 (3)
Cr(3)—O(8)—K(4)vii—O(10)vii38.36 (10)K(3)—O(8)—K(1)ii—O(6)viii1.32 (5)
Cr(3)—O(8)—K(4)vii—O(11)vi86.13 (15)K(3)—O(8)—K(1)ii—O(9)136.68 (7)
Cr(3)—O(8)—K(4)vii—O(12)ix119.27 (10)K(3)—O(8)—K(4)vii—O(9)vi124.55 (10)
Cr(3)—O(8)—K(4)vii—O(14)vii37.59 (10)K(3)—O(8)—K(4)vii—O(10)vii107.05 (6)
Cr(3)—O(9)—K(1)ii—O(1)ii140.51 (10)K(3)—O(8)—K(4)vii—O(11)vi59.28 (13)
Cr(3)—O(9)—K(1)ii—O(5)136.83 (9)K(3)—O(8)—K(4)vii—O(12)ix26.14 (5)
Cr(3)—O(9)—K(1)ii—O(5)ii178.97 (7)K(3)—O(8)—K(4)vii—O(14)vii177.00 (5)
Cr(3)—O(9)—K(1)ii—O(6)viii53.97 (11)K(3)—O(10)viii—Cr(3)viii—O(8)viii96.76 (12)
Cr(3)—O(9)—K(1)ii—O(8)3.19 (7)K(3)—O(10)viii—Cr(3)viii—O(9)viii24.46 (14)
Cr(3)—O(9)—K(2)i—O(1)ii176.8 (5)K(3)—O(10)viii—Cr(3)viii—O(11)viii142.62 (9)
Cr(3)—O(9)—K(2)i—O(2)iii41.5 (5)K(3)—O(10)viii—K(4)viii—O(8)ix75.31 (6)
Cr(3)—O(9)—K(2)i—O(4)iii36.9 (5)K(3)—O(10)viii—K(4)viii—O(9)x127.49 (6)
Cr(3)—O(9)—K(2)i—O(5)97.5 (4)K(3)—O(10)viii—K(4)viii—O(11)x84.31 (6)
Cr(3)—O(9)—K(2)i—O(6)44.4 (4)K(3)—O(10)viii—K(4)viii—O(12)4.50 (6)
Cr(3)—O(9)—K(2)i—O(13)xii17.6 (4)K(3)—O(12)—Cr(4)—O(11)5.33 (14)
Cr(3)—O(9)—K(2)i—O(14)xii74.6 (4)K(3)—O(12)—Cr(4)—O(13)115.53 (12)
Cr(3)—O(9)—K(4)xii—O(8)i177.70 (8)K(3)—O(12)—Cr(4)—O(14)123.61 (11)
Cr(3)—O(9)—K(4)xii—O(10)xii56.42 (9)K(3)—O(12)—K(3)ix—O(8)ix75.66 (6)
Cr(3)—O(9)—K(4)xii—O(11)4.37 (6)K(3)—O(12)—K(3)ix—O(12)ix0.0000
Cr(3)—O(9)—K(4)xii—O(12)x33.28 (10)K(3)—O(12)—K(3)ix—O(13)vi13.02 (11)
Cr(3)—O(9)—K(4)xii—O(14)xii123.17 (9)K(3)—O(12)—K(3)ix—O(14)136.82 (8)
Cr(3)—O(10)—K(3)xiii—O(2)v85.16 (14)K(3)—O(12)—K(4)viii—O(8)ix89.79 (6)
Cr(3)—O(10)—K(3)xiii—O(6)0.00 (14)K(3)—O(12)—K(4)viii—O(9)x106.59 (6)
Cr(3)—O(10)—K(3)xiii—O(7)41.96 (11)K(3)—O(12)—K(4)viii—O(11)x75.86 (5)
Cr(3)—O(10)—K(4)—O(1)xi31.4 (3)K(3)—O(12)ix—Cr(4)ix—O(11)ix123.54 (6)
Cr(3)—O(10)—K(4)—O(2)xi172.71 (9)K(3)—O(12)ix—Cr(4)ix—O(13)ix115.60 (9)
Cr(3)—O(10)—K(4)—O(8)vii142.49 (12)K(3)—O(12)ix—Cr(4)ix—O(14)ix5.25 (9)
Cr(3)—O(10)—K(4)—O(9)xii14.71 (13)K(3)—O(12)ix—K(3)ix—O(8)ix83.66 (6)
Cr(3)—O(10)—K(4)—O(11)xii57.89 (12)K(3)—O(12)ix—K(3)ix—O(12)0.0000
Cr(3)—O(10)—K(4)—O(12)xiii137.70 (13)K(3)—O(12)ix—K(3)ix—O(13)vi171.40 (7)
Cr(3)—O(10)—K(4)—O(14)45.56 (12)K(3)—O(12)ix—K(3)ix—O(14)35.48 (7)
Cr(3)—O(11)—Cr(4)—O(12)59.66 (13)K(3)—O(13)x—Cr(4)x—O(11)x8.26 (19)
Cr(3)—O(11)—Cr(4)—O(13)178.91 (12)K(3)—O(13)x—Cr(4)x—O(12)x129.17 (15)
Cr(3)—O(11)—Cr(4)—O(14)58.59 (13)K(3)—O(13)x—Cr(4)x—O(14)x111.02 (16)
Cr(3)—O(11)—K(4)xii—O(8)i178.32 (9)K(3)—O(14)ix—Cr(4)ix—O(11)ix124.56 (7)
Cr(3)—O(11)—K(4)xii—O(9)3.92 (6)K(3)—O(14)ix—Cr(4)ix—O(12)ix5.55 (9)
Cr(3)—O(11)—K(4)xii—O(10)xii129.90 (8)K(3)—O(14)ix—Cr(4)ix—O(13)ix115.50 (9)
Cr(3)—O(11)—K(4)xii—O(12)x144.83 (7)K(3)—O(14)ix—K(2)viii—O(1)xxi115.54 (6)
Cr(3)—O(11)—K(4)xii—O(14)xii57.98 (7)K(3)—O(14)ix—K(2)viii—O(13)ix110.90 (7)
Cr(4)—O(11)—Cr(3)—O(8)57.10 (13)K(3)—O(14)ix—K(4)ix—O(8)viii8.56 (8)
Cr(4)—O(11)—Cr(3)—O(9)174.90 (11)K(3)—O(14)ix—K(4)ix—O(9)xviii164.14 (8)
Cr(4)—O(11)—Cr(3)—O(10)64.05 (14)K(3)—O(14)ix—K(4)ix—O(10)ix82.19 (7)
Cr(4)—O(11)—K(4)xii—O(8)i12.2 (2)K(3)—O(14)ix—K(4)ix—O(11)xviii149.63 (6)
Cr(4)—O(11)—K(4)xii—O(9)170.03 (14)K(3)—O(14)ix—K(4)ix—O(12)xxii73.92 (15)
Cr(4)—O(11)—K(4)xii—O(10)xii63.98 (12)K(4)—O(8)vii—Cr(3)vii—O(9)vii125.81 (10)
Cr(4)—O(11)—K(4)xii—O(12)x21.29 (12)K(4)—O(8)vii—Cr(3)vii—O(10)vii3.40 (12)
Cr(4)—O(11)—K(4)xii—O(14)xii135.91 (12)K(4)—O(8)vii—Cr(3)vii—O(11)vii118.16 (9)
Cr(4)—O(12)—K(3)—O(2)iv81.76 (14)K(4)—O(8)vii—K(3)vii—O(6)xxiii120.71 (6)
Cr(4)—O(12)—K(3)—O(6)viii20.36 (17)K(4)—O(8)vii—K(3)vii—O(7)xxiii87.79 (7)
Cr(4)—O(12)—K(3)—O(7)viii137.77 (13)K(4)—O(8)vii—K(3)vii—O(10)xxiii107.72 (10)
Cr(4)—O(12)—K(3)—O(8)38.87 (12)K(4)—O(8)vii—K(3)vii—O(12)xiii24.40 (5)
Cr(4)—O(12)—K(3)—O(10)viii134.13 (13)K(4)—O(8)vii—K(3)vii—O(12)vii93.62 (6)
Cr(4)—O(12)—K(3)—O(12)ix122.53 (15)K(4)—O(8)vii—K(3)vii—O(13)xix169.53 (6)
Cr(4)—O(12)—K(3)—O(13)x48.88 (12)K(4)—O(8)vii—K(3)vii—O(14)xiii6.50 (8)
Cr(4)—O(12)—K(3)—O(14)ix158.01 (11)K(4)—O(9)xii—Cr(3)xii—O(8)xii111.49 (8)
Cr(4)—O(12)—K(3)ix—O(8)ix144.00 (8)K(4)—O(9)xii—Cr(3)xii—O(10)xii126.87 (9)
Cr(4)—O(12)—K(3)ix—O(12)ix140.34 (11)K(4)—O(9)xii—Cr(3)xii—O(11)xii6.21 (9)
Cr(4)—O(12)—K(3)ix—O(13)vi153.36 (7)K(4)—O(10)—Cr(3)—O(8)128.48 (11)
Cr(4)—O(12)—K(3)ix—O(14)3.52 (6)K(4)—O(10)—Cr(3)—O(9)110.30 (11)
Cr(4)—O(12)—K(4)viii—O(8)ix124.54 (10)K(4)—O(10)—Cr(3)—O(11)7.86 (14)
Cr(4)—O(12)—K(4)viii—O(9)x39.08 (12)K(4)—O(10)—K(3)xiii—O(2)v131.24 (7)
Cr(4)—O(12)—K(4)viii—O(11)x69.81 (10)K(4)—O(10)—K(3)xiii—O(6)143.60 (5)
Cr(4)—O(13)—K(2)vii—O(3)vii150.9 (2)K(4)—O(10)—K(3)xiii—O(7)174.44 (6)
Cr(4)—O(13)—K(2)vii—O(5)xii142.13 (8)K(4)—O(11)xii—Cr(3)xii—O(8)xii111.69 (8)
Cr(4)—O(13)—K(2)vii—O(6)xii173.09 (10)K(4)—O(11)xii—Cr(3)xii—O(9)xii6.10 (9)
Cr(4)—O(13)—K(2)vii—O(7)vii24.82 (9)K(4)—O(11)xii—Cr(3)xii—O(10)xii127.16 (8)
Cr(4)—O(13)—K(2)vii—O(9)xii81.88 (8)K(4)—O(11)xii—Cr(4)xii—O(12)xii103.64 (12)
Cr(4)—O(13)—K(2)vii—O(14)2.87 (6)K(4)—O(11)xii—Cr(4)xii—O(13)xii17.79 (15)
Cr(4)—O(13)—K(3)x—O(8)x131.36 (17)K(4)—O(11)xii—Cr(4)xii—O(14)xii138.11 (11)
Cr(4)—O(13)—K(3)x—O(12)i70.6 (2)K(4)—O(14)—Cr(4)—O(11)15.43 (12)
Cr(4)—O(13)—K(3)x—O(12)x58.19 (16)K(4)—O(14)—Cr(4)—O(12)134.44 (10)
Cr(4)—O(13)—K(3)x—O(14)i40.9 (3)K(4)—O(14)—Cr(4)—O(13)104.51 (11)
Cr(4)—O(14)—K(2)vii—O(3)vii168.58 (7)K(4)—O(14)—K(2)vii—O(3)vii62.51 (9)
Cr(4)—O(14)—K(2)vii—O(5)xii66.68 (11)K(4)—O(14)—K(2)vii—O(5)xii62.23 (8)
Cr(4)—O(14)—K(2)vii—O(6)xii11.97 (9)K(4)—O(14)—K(2)vii—O(6)xii116.94 (5)
Cr(4)—O(14)—K(2)vii—O(7)vii149.47 (10)K(4)—O(14)—K(2)vii—O(7)vii81.61 (6)
Cr(4)—O(14)—K(2)vii—O(9)xii77.14 (8)K(4)—O(14)—K(2)vii—O(9)xii51.78 (5)
Cr(4)—O(14)—K(2)vii—O(13)3.02 (6)K(4)—O(14)—K(2)vii—O(13)125.89 (7)
Cr(4)—O(14)—K(3)ix—O(8)ix34.79 (10)K(4)—O(14)—K(3)ix—O(8)ix176.73 (6)
Cr(4)—O(14)—K(3)ix—O(12)3.57 (6)K(4)—O(14)—K(3)ix—O(12)138.38 (9)
Cr(4)—O(14)—K(3)ix—O(12)ix44.85 (9)K(4)—O(14)—K(3)ix—O(12)ix97.09 (7)
Cr(4)—O(14)—K(3)ix—O(13)vi136.14 (11)K(4)—O(14)—K(3)ix—O(13)vi5.81 (17)
Cr(4)—O(14)—K(4)—O(1)xi124.98 (10)O(5)—K(1)—O(5)ii—K(1)ii0.0000
Cr(4)—O(14)—K(4)—O(2)xi156.18 (8)O(5)—K(1)ii—O(5)ii—K(1)0.0000
Cr(4)—O(14)—K(4)—O(8)vii141.34 (10)O(12)—K(3)—O(12)ix—K(3)ix0.0000
Cr(4)—O(14)—K(4)—O(9)xii63.08 (10)O(12)—K(3)ix—O(12)ix—K(3)0.0000
Symmetry codes: (i) x+1, y, z; (ii) x+2, y+1, z+1; (iii) x+2, y+2, z+1; (iv) x+1, y+1, z+1; (v) x+1, y+2, z+1; (vi) x1, y, z; (vii) x+1, y+1, z; (viii) x, y1, z; (ix) x+1, y, z; (x) x+2, y, z; (xi) x, y, z1; (xii) x+2, y+1, z; (xiii) x, y+1, z; (xiv) x, y1, z1; (xv) x, y+1, z+1; (xvi) x, y, z+1; (xvii) x, y+1, z+1; (xviii) x1, y1, z; (xix) x1, y+1, z; (xx) x, y+2, z+1; (xxi) x+1, y, z+1; (xxii) x+1, y1, z; (xxiii) x+1, y+2, z.
(2) top
Crystal data top
2KCr2O7Z = 4
Mr = 294.18F(000) = 568.00
Triclinic, P1Dx = 2.691 Mg m3
Dm = 2.676 Mg m3
Dm measured by ?
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.3837 (8) ÅCell parameters from 25 reflections
b = 7.4622 (6) Åθ = 14.0–14.7°
c = 13.3949 (12) ŵ = 4.13 mm1
α = 96.204 (7)°T = 296 K
β = 98.046 (8)°Block, intense-orange
γ = 90.943 (8)°0.25 × 0.20 × 0.15 mm
V = 726.12 (12) Å3
Data collection top
Nonius CAD-4 serial deiffractometer2253 reflections with I > 1.00σ(I)
Radiation source: sealed X-ray tubeRint = 0.020
Graphite monochromatorθmax = 25.0°, θmin = 1.5°
ω–2θ scansh = 08
Absorption correction: part of the refinement model (ΔF)
DIFABS (Walker & Stuart, 1983)
k = 88
Tmin = 0.386, Tmax = 0.538l = 1515
2759 measured reflections3 standard reflections every 300 reflections
2544 independent reflections intensity decay: 0.0%
Refinement top
Refinement on F20 constraints
Least-squares matrix: full w = 4Fo2/[σ2(I) + (0.020I)2]
R[F2 > 2σ(F2)] = 0.029(Δ/σ)max = 0.008
wR(F2) = 0.042Δρmax = 0.61 e Å3
S = 1.86Δρmin = 0.45 e Å3
2544 reflectionsExtinction correction: Zachariasen (1967), equ(3) Acta Cryst.(1968) A24, p213.
200 parametersExtinction coefficient: 3.6 x 10-7
0 restraints
Crystal data top
2KCr2O7γ = 90.943 (8)°
Mr = 294.18V = 726.12 (12) Å3
Triclinic, P1Z = 4
a = 7.3837 (8) ÅMo Kα radiation
b = 7.4622 (6) ŵ = 4.13 mm1
c = 13.3949 (12) ÅT = 296 K
α = 96.204 (7)°0.25 × 0.20 × 0.15 mm
β = 98.046 (8)°
Data collection top
Nonius CAD-4 serial deiffractometer2253 reflections with I > 1.00σ(I)
Absorption correction: part of the refinement model (ΔF)
DIFABS (Walker & Stuart, 1983)
Rint = 0.020
Tmin = 0.386, Tmax = 0.5383 standard reflections every 300 reflections
2759 measured reflections intensity decay: 0.0%
2544 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.029200 parameters
wR(F2) = 0.0420 restraints
S = 1.86Δρmax = 0.61 e Å3
2544 reflectionsΔρmin = 0.45 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cr(1)0.59177 (7)0.76886 (7)0.60724 (4)0.01927 (15)
Cr(2)0.79290 (7)0.80680 (7)0.41370 (4)0.01877 (15)
Cr(3)0.81703 (7)0.42577 (7)0.11362 (4)0.01890 (15)
Cr(4)0.81338 (7)0.15247 (7)0.08318 (4)0.01837 (15)
K(1)1.10346 (12)0.66920 (11)0.64034 (6)0.0309 (2)
K(2)0.25016 (11)0.76715 (10)0.34962 (6)0.0289 (2)
K(3)0.66245 (10)0.08530 (10)0.15847 (6)0.0247 (2)
K(4)0.69492 (12)0.65228 (11)0.13585 (6)0.0316 (2)
O(1)0.7196 (4)0.6125 (4)0.6490 (2)0.0343 (8)
O(2)0.5547 (4)0.9100 (4)0.7017 (2)0.0351 (8)
O(3)0.4024 (4)0.6852 (4)0.5451 (2)0.0359 (8)
O(4)0.7076 (4)0.8928 (3)0.52682 (19)0.0301 (7)
O(5)0.9591 (3)0.6753 (3)0.44298 (19)0.0289 (7)
O(6)0.8688 (4)0.9716 (3)0.3608 (2)0.0325 (7)
O(7)0.6344 (4)0.6951 (4)0.3365 (2)0.0358 (8)
O(8)0.6890 (4)0.2929 (3)0.1638 (2)0.0300 (7)
O(9)0.9756 (4)0.5180 (4)0.20002 (18)0.0302 (7)
O(10)0.6949 (4)0.5755 (4)0.0612 (2)0.0340 (7)
O(11)0.9293 (3)0.2959 (3)0.02274 (18)0.0242 (6)
O(12)0.6919 (4)0.0003 (3)0.04335 (19)0.0293 (7)
O(13)0.9604 (4)0.0612 (4)0.1486 (2)0.0363 (8)
O(14)0.6774 (3)0.2736 (3)0.15180 (19)0.0274 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr(1)0.0186 (3)0.0208 (3)0.0189 (3)0.0025 (2)0.0038 (2)0.0025 (2)
Cr(2)0.0179 (3)0.0206 (3)0.0188 (3)0.0021 (2)0.0039 (2)0.0048 (2)
Cr(3)0.0187 (3)0.0184 (3)0.0188 (3)0.0013 (2)0.0003 (2)0.0019 (2)
Cr(4)0.0167 (3)0.0183 (3)0.0200 (3)0.0003 (2)0.0030 (2)0.0010 (2)
K(1)0.0371 (5)0.0311 (5)0.0243 (4)0.0073 (4)0.0021 (3)0.0055 (3)
K(2)0.0322 (5)0.0268 (4)0.0291 (4)0.0030 (3)0.0099 (3)0.0020 (3)
K(3)0.0234 (4)0.0244 (4)0.0259 (4)0.0003 (3)0.0036 (3)0.0008 (3)
K(4)0.0374 (5)0.0296 (4)0.0278 (4)0.0103 (4)0.0039 (4)0.0022 (3)
O(1)0.0320 (14)0.0309 (14)0.040 (2)0.0097 (12)0.0003 (12)0.0100 (12)
O(2)0.042 (2)0.0346 (15)0.0304 (15)0.0037 (12)0.0152 (12)0.0026 (12)
O(3)0.0274 (14)0.045 (2)0.0334 (15)0.0046 (12)0.0022 (12)0.0064 (13)
O(4)0.0368 (15)0.0248 (13)0.0320 (14)0.0016 (11)0.0165 (12)0.0028 (11)
O(5)0.0276 (13)0.0316 (14)0.0285 (14)0.0115 (11)0.0034 (11)0.0064 (11)
O(6)0.041 (2)0.0273 (14)0.0318 (14)0.0026 (11)0.0097 (12)0.0098 (11)
O(7)0.0287 (14)0.043 (2)0.0331 (15)0.0042 (12)0.0020 (12)0.0007 (12)
O(8)0.0298 (14)0.0291 (14)0.032 (2)0.0064 (11)0.0081 (11)0.0036 (11)
O(9)0.030 (2)0.0358 (14)0.0221 (13)0.0102 (11)0.0000 (11)0.0012 (11)
O(10)0.0416 (16)0.0291 (14)0.0313 (15)0.0130 (12)0.0024 (12)0.0048 (11)
O(11)0.0182 (12)0.027 (2)0.026 (2)0.0010 (10)0.0002 (10)0.0014 (10)
O(12)0.036 (2)0.0245 (13)0.0276 (14)0.0072 (11)0.0047 (11)0.0036 (11)
O(13)0.0291 (15)0.0411 (16)0.039 (2)0.0070 (12)0.0130 (12)0.0064 (13)
O(14)0.0263 (13)0.0250 (13)0.030 (2)0.0020 (10)0.0017 (11)0.0047 (10)
Geometric parameters (Å, º) top
Cr(1)—O(1)1.611 (2)K(2)—O(3)2.835 (3)
Cr(1)—O(2)1.613 (3)K(2)—O(4)v2.863 (3)
Cr(1)—O(3)1.604 (3)K(2)—O(5)vi2.746 (3)
Cr(1)—O(4)1.788 (3)K(2)—O(6)vi3.239 (3)
Cr(2)—O(4)1.782 (2)K(2)—O(7)2.922 (3)
Cr(2)—O(5)1.615 (2)K(2)—O(9)vi3.085 (3)
Cr(2)—O(6)1.614 (3)K(2)—O(13)vii3.308 (3)
Cr(2)—O(7)1.605 (3)K(2)—O(14)vii2.762 (3)
Cr(3)—O(8)1.618 (3)K(3)—O(2)iv2.859 (3)
Cr(3)—O(9)1.615 (2)K(3)—O(6)viii2.902 (3)
Cr(3)—O(10)1.606 (3)K(3)—O(7)viii3.064 (3)
Cr(3)—O(11)1.778 (2)K(3)—O(8)2.818 (3)
Cr(4)—O(11)1.787 (2)K(3)—O(10)viii2.749 (3)
Cr(4)—O(12)1.619 (3)K(3)—O(12)2.879 (3)
Cr(4)—O(13)1.604 (3)K(3)—O(12)ix2.961 (3)
Cr(4)—O(14)1.619 (2)K(3)—O(13)x2.810 (3)
K(1)—O(1)2.879 (3)K(3)—O(14)ix2.842 (3)
K(1)—O(3)i2.707 (3)K(4)—O(1)xi2.896 (3)
K(1)—O(5)2.714 (3)K(4)—O(2)xi3.138 (3)
K(1)—O(5)ii2.695 (3)K(4)—O(8)vii2.849 (3)
K(1)—O(6)iii2.687 (3)K(4)—O(9)xii2.953 (3)
K(1)—O(8)ii2.831 (3)K(4)—O(10)2.761 (3)
K(1)—O(9)ii2.799 (3)K(4)—O(11)xii2.967 (2)
K(2)—O(1)iv2.847 (3)K(4)—O(12)xiii2.752 (3)
K(2)—O(2)v2.979 (3)K(4)—O(14)2.810 (3)
Cr(3)···O(11)xii3.579 (3)K(4)···O(1)xi2.896 (3)
Cr(4)···O(9)xii3.509 (3)K(4)···O(9)xii2.953 (3)
Cr(4)···O(2)xiv3.528 (3)K(4)···O(11)xii2.967 (2)
K(1)···O(6)iii2.687 (3)K(4)···O(2)xi3.138 (3)
K(1)···O(5)ii2.695 (3)O(1)···O(9)ii3.053 (4)
K(1)···O(3)i2.707 (3)O(1)···O(3)iv3.246 (4)
K(1)···O(5)2.714 (3)O(1)···O(5)ii3.489 (4)
K(1)···O(9)ii2.799 (3)O(1)···O(7)iv3.490 (4)
K(1)···O(8)ii2.831 (3)O(2)···O(8)iv3.192 (4)
K(1)···O(1)2.879 (3)O(2)···O(14)xv3.210 (4)
K(1)···O(7)ii3.379 (3)O(2)···O(12)xv3.414 (4)
K(2)···O(5)vi2.746 (3)O(2)···O(13)xv3.462 (4)
K(2)···O(14)vii2.762 (3)O(3)···O(3)iv3.328 (6)
K(2)···O(3)2.835 (3)O(3)···O(5)vi3.362 (4)
K(2)···O(1)iv2.847 (3)O(3)···O(7)iv3.422 (4)
K(2)···O(4)v2.863 (3)O(4)···O(6)iii3.365 (4)
K(2)···O(7)2.922 (3)O(5)···O(5)ii3.194 (5)
K(2)···O(2)v2.979 (3)O(5)···O(9)3.358 (4)
K(2)···O(9)vi3.085 (3)O(5)···O(6)iii3.595 (4)
K(2)···O(6)vi3.239 (3)O(6)···O(13)xii3.254 (4)
K(2)···O(13)vii3.308 (3)O(7)···O(14)vii3.166 (4)
K(3)···O(10)viii2.749 (3)O(7)···O(9)3.509 (4)
K(3)···O(13)x2.810 (3)O(9)···O(14)xii3.154 (4)
K(3)···O(8)2.818 (3)O(9)···O(13)xii3.326 (4)
K(3)···O(14)ix2.842 (3)O(9)···O(11)xii3.574 (4)
K(3)···O(2)iv2.859 (3)O(10)···O(10)vii3.227 (6)
K(3)···O(12)2.879 (3)O(10)···O(11)xii3.303 (4)
K(3)···O(6)viii2.902 (3)O(10)···O(14)vii3.322 (4)
K(3)···O(12)ix2.961 (3)O(10)···O(12)xiii3.597 (4)
K(3)···O(7)viii3.064 (3)O(11)···O(11)xii3.349 (5)
K(4)···O(12)xiii2.752 (3)O(11)···O(13)x3.357 (4)
K(4)···O(10)2.761 (3)O(11)···O(12)x3.590 (3)
K(4)···O(14)2.810 (3)O(12)···O(13)x3.443 (4)
K(4)···O(8)vii2.849 (3)
O(1)—Cr(1)—O(2)109.10 (14)O(8)—K(3)—O(10)viii150.49 (8)
O(1)—Cr(1)—O(3)110.92 (14)O(8)—K(3)—O(12)71.89 (7)
O(1)—Cr(1)—O(4)110.10 (13)O(8)—K(3)—O(12)ix77.32 (7)
O(2)—Cr(1)—O(3)110.61 (14)O(8)—K(3)—O(13)x83.26 (8)
O(2)—Cr(1)—O(4)106.72 (13)O(8)—K(3)—O(14)ix122.29 (8)
O(3)—Cr(1)—O(4)109.31 (13)O(10)viii—K(3)—O(12)79.42 (8)
O(4)—Cr(2)—O(5)108.71 (13)O(10)viii—K(3)—O(12)ix97.79 (8)
O(4)—Cr(2)—O(6)109.59 (13)O(10)viii—K(3)—O(13)x82.56 (8)
O(4)—Cr(2)—O(7)110.38 (13)O(10)viii—K(3)—O(14)ix72.90 (8)
O(5)—Cr(2)—O(6)109.00 (14)O(12)—K(3)—O(12)ix66.64 (9)
O(5)—Cr(2)—O(7)109.32 (14)O(12)—K(3)—O(14)ix107.91 (8)
O(6)—Cr(2)—O(7)109.81 (14)O(12)ix—K(3)—O(13)x140.25 (8)
O(8)—Cr(3)—O(9)109.34 (13)O(12)ix—K(3)—O(14)ix53.80 (7)
O(8)—Cr(3)—O(10)109.99 (14)O(13)x—K(3)—O(14)ix154.17 (8)
O(8)—Cr(3)—O(11)109.07 (12)O(1)xi—K(4)—O(2)xi51.42 (7)
O(9)—Cr(3)—O(10)111.19 (14)O(1)xi—K(4)—O(8)vii94.13 (8)
O(9)—Cr(3)—O(11)106.57 (12)O(1)xi—K(4)—O(9)xii62.92 (7)
O(10)—Cr(3)—O(11)110.59 (12)O(1)xi—K(4)—O(10)161.77 (8)
O(11)—Cr(4)—O(12)109.63 (12)O(1)xi—K(4)—O(11)xii108.39 (8)
O(11)—Cr(4)—O(13)109.52 (13)O(1)xi—K(4)—O(12)xiii116.42 (8)
O(11)—Cr(4)—O(14)108.40 (12)O(1)xi—K(4)—O(14)86.43 (8)
O(12)—Cr(4)—O(13)110.65 (14)O(2)xi—K(4)—O(8)vii64.22 (7)
O(12)—Cr(4)—O(14)108.50 (13)O(2)xi—K(4)—O(9)xii106.90 (7)
O(13)—Cr(4)—O(14)110.10 (14)O(2)xi—K(4)—O(10)145.71 (7)
O(1)—K(1)—O(3)i154.54 (8)O(2)xi—K(4)—O(11)xii120.08 (8)
O(1)—K(1)—O(5)78.67 (8)O(2)xi—K(4)—O(12)xiii70.50 (7)
O(1)—K(1)—O(5)ii77.42 (8)O(2)xi—K(4)—O(14)129.17 (8)
O(1)—K(1)—O(6)iii102.20 (8)O(8)vii—K(4)—O(9)xii151.53 (8)
O(1)—K(1)—O(8)ii111.60 (8)O(8)vii—K(4)—O(10)92.48 (8)
O(1)—K(1)—O(9)ii65.04 (8)O(8)vii—K(4)—O(11)xii153.70 (8)
O(3)i—K(1)—O(5)76.68 (8)O(8)vii—K(4)—O(12)xiii80.28 (8)
O(3)i—K(1)—O(5)ii89.10 (8)O(8)vii—K(4)—O(14)97.45 (8)
O(3)i—K(1)—O(6)iii81.26 (8)O(9)xii—K(4)—O(10)104.98 (8)
O(3)i—K(1)—O(8)ii93.58 (8)O(9)xii—K(4)—O(11)xii54.73 (7)
O(3)i—K(1)—O(9)ii132.50 (9)O(9)xii—K(4)—O(12)xiii123.90 (8)
O(5)—K(1)—O(5)ii72.39 (9)O(9)xii—K(4)—O(14)66.29 (7)
O(5)—K(1)—O(6)iii83.46 (8)O(10)—K(4)—O(11)xii70.30 (8)
O(5)—K(1)—O(8)ii168.45 (8)O(10)—K(4)—O(12)xiii81.45 (8)
O(5)—K(1)—O(9)ii135.57 (8)O(10)—K(4)—O(14)75.86 (8)
O(5)ii—K(1)—O(6)iii155.50 (8)O(11)xii—K(4)—O(12)xiii77.66 (7)
O(5)ii—K(1)—O(8)ii114.18 (8)O(11)xii—K(4)—O(14)97.32 (7)
O(5)ii—K(1)—O(9)ii75.32 (8)O(12)xiii—K(4)—O(14)157.10 (8)
O(6)iii—K(1)—O(8)ii89.00 (8)Cr(1)—O(1)—K(1)114.41 (13)
O(6)iii—K(1)—O(9)ii127.24 (8)Cr(1)—O(1)—K(2)iv144.37 (15)
O(8)ii—K(1)—O(9)ii55.87 (7)Cr(1)—O(1)—K(4)xvi103.20 (12)
O(1)iv—K(2)—O(2)v141.69 (8)K(1)—O(1)—K(2)iv93.35 (8)
O(1)iv—K(2)—O(3)69.68 (8)K(1)—O(1)—K(4)xvi103.98 (9)
O(1)iv—K(2)—O(4)v144.48 (8)K(2)iv—O(1)—K(4)xvi90.34 (8)
O(1)iv—K(2)—O(5)vi77.17 (8)Cr(1)—O(2)—K(2)v98.71 (12)
O(1)iv—K(2)—O(6)vi123.12 (8)Cr(1)—O(2)—K(3)iv155.11 (15)
O(1)iv—K(2)—O(7)74.43 (8)Cr(1)—O(2)—K(4)xvi93.77 (11)
O(1)iv—K(2)—O(9)vi61.81 (8)K(2)v—O(2)—K(3)iv99.02 (8)
O(1)iv—K(2)—O(13)vii120.91 (8)K(2)v—O(2)—K(4)xvi127.43 (10)
O(1)iv—K(2)—O(14)vii88.32 (8)K(3)iv—O(2)—K(4)xvi89.19 (7)
O(2)v—K(2)—O(3)109.58 (8)Cr(1)—O(3)—K(1)vi119.56 (14)
O(2)v—K(2)—O(4)v55.70 (7)Cr(1)—O(3)—K(2)124.99 (14)
O(2)v—K(2)—O(5)vi140.81 (8)K(1)vi—O(3)—K(2)102.34 (9)
O(2)v—K(2)—O(6)vi93.78 (7)Cr(1)—O(4)—Cr(2)127.29 (14)
O(2)v—K(2)—O(7)68.95 (8)Cr(1)—O(4)—K(2)v98.65 (10)
O(2)v—K(2)—O(9)vi125.27 (8)Cr(2)—O(4)—K(2)v133.52 (12)
O(2)v—K(2)—O(13)vii66.59 (8)Cr(2)—O(5)—K(1)119.78 (12)
O(2)v—K(2)—O(14)vii67.89 (7)Cr(2)—O(5)—K(1)ii113.98 (13)
O(3)—K(2)—O(4)v74.97 (8)Cr(2)—O(5)—K(2)i108.81 (12)
O(3)—K(2)—O(5)vi74.07 (8)K(1)—O(5)—K(1)ii107.61 (9)
O(3)—K(2)—O(6)vi110.23 (8)K(1)—O(5)—K(2)i104.51 (9)
O(3)—K(2)—O(7)74.43 (8)K(1)ii—O(5)—K(2)i99.89 (8)
O(3)—K(2)—O(9)vi124.25 (8)Cr(2)—O(6)—K(1)iii146.63 (15)
O(3)—K(2)—O(13)vii167.76 (8)Cr(2)—O(6)—K(2)i89.56 (11)
O(3)—K(2)—O(14)vii140.12 (8)Cr(2)—O(6)—K(3)xiii101.94 (12)
O(4)v—K(2)—O(5)vi90.16 (8)K(1)iii—O(6)—K(2)i114.28 (9)
O(4)v—K(2)—O(6)vi66.60 (7)K(1)iii—O(6)—K(3)xiii93.54 (8)
O(4)v—K(2)—O(7)99.58 (8)K(2)i—O(6)—K(3)xiii106.53 (8)
O(4)v—K(2)—O(9)vi143.87 (8)Cr(2)—O(7)—K(2)120.15 (14)
O(4)v—K(2)—O(13)vii93.91 (7)Cr(2)—O(7)—K(3)xiii95.82 (12)
O(4)v—K(2)—O(14)vii122.42 (8)K(2)—O(7)—K(3)xiii95.73 (8)
O(5)vi—K(2)—O(7)143.20 (8)Cr(3)—O(8)—K(1)ii96.60 (11)
O(5)vi—K(2)—O(9)vi70.05 (7)Cr(3)—O(8)—K(3)132.76 (13)
O(5)vi—K(2)—O(13)vii101.33 (7)Cr(3)—O(8)—K(4)vii117.50 (13)
O(5)vi—K(2)—O(14)vii134.38 (8)K(1)ii—O(8)—K(3)92.33 (8)
O(6)vi—K(2)—O(9)vi77.57 (7)K(1)ii—O(8)—K(4)vii121.29 (9)
O(6)vi—K(2)—O(13)vii59.60 (6)K(3)—O(8)—K(4)vii96.09 (8)
O(6)vi—K(2)—O(14)vii109.65 (7)Cr(3)—O(9)—K(1)ii97.92 (11)
O(7)—K(2)—O(9)vi114.49 (8)Cr(3)—O(9)—K(2)i168.24 (14)
O(7)—K(2)—O(13)vii113.16 (7)Cr(3)—O(9)—K(4)xii101.45 (11)
O(7)—K(2)—O(14)vii67.64 (8)K(1)ii—O(9)—K(2)i90.01 (7)
O(9)vi—K(2)—O(13)vii62.59 (7)K(1)ii—O(9)—K(4)xii104.54 (9)
O(9)vi—K(2)—O(14)vii65.01 (7)K(2)i—O(9)—K(4)xii84.82 (7)
O(13)vii—K(2)—O(14)vii50.62 (7)Cr(3)—O(10)—K(3)xiii122.12 (14)
O(2)iv—K(3)—O(7)viii68.57 (8)Cr(3)—O(10)—K(4)124.79 (13)
O(2)iv—K(3)—O(8)68.42 (8)K(3)xiii—O(10)—K(4)100.88 (9)
O(2)iv—K(3)—O(10)viii138.29 (9)Cr(3)—O(11)—Cr(4)124.19 (13)
O(2)iv—K(3)—O(12)127.24 (8)Cr(3)—O(11)—K(4)xii96.82 (9)
O(2)iv—K(3)—O(12)ix71.80 (8)Cr(4)—O(11)—K(4)xii137.61 (11)
O(2)iv—K(3)—O(13)x131.38 (8)Cr(4)—O(12)—K(3)131.24 (13)
O(2)iv—K(3)—O(14)ix68.55 (8)Cr(4)—O(12)—K(3)ix96.38 (11)
O(6)viii—K(3)—O(7)viii52.32 (7)Cr(4)—O(12)—K(4)viii117.77 (13)
O(6)viii—K(3)—O(8)85.11 (8)K(3)—O(12)—K(3)ix113.36 (9)
O(6)viii—K(3)—O(10)viii113.57 (8)K(3)—O(12)—K(4)viii97.92 (8)
O(6)viii—K(3)—O(12)139.07 (8)K(3)ix—O(12)—K(4)viii95.01 (8)
O(6)viii—K(3)—O(12)ix141.10 (8)Cr(4)—O(13)—K(2)vii88.94 (11)
O(6)viii—K(3)—O(13)x69.44 (8)Cr(4)—O(13)—K(3)x139.24 (15)
O(6)viii—K(3)—O(14)ix113.01 (8)K(2)vii—O(13)—K(3)x106.93 (9)
O(7)viii—K(3)—O(8)127.53 (8)Cr(4)—O(14)—K(2)vii110.09 (12)
O(7)viii—K(3)—O(10)viii81.16 (8)Cr(4)—O(14)—K(3)ix101.01 (11)
O(7)viii—K(3)—O(12)160.54 (7)Cr(4)—O(14)—K(4)124.55 (12)
O(7)viii—K(3)—O(12)ix115.18 (7)K(2)vii—O(14)—K(3)ix104.82 (8)
O(7)viii—K(3)—O(13)x104.20 (8)K(2)vii—O(14)—K(4)93.94 (8)
O(7)viii—K(3)—O(14)ix64.72 (7)K(3)ix—O(14)—K(4)120.54 (9)
Cr(1)—O(1)—K(1)—O(3)i71.9 (3)Cr(4)—O(14)—K(4)—O(9)xii63.35 (15)
Cr(1)—O(1)—K(1)—O(5)57.30 (14)Cr(4)—O(14)—K(4)—O(10)50.34 (15)
Cr(1)—O(1)—K(1)—O(5)ii131.54 (15)Cr(4)—O(14)—K(4)—O(11)xii17.16 (16)
Cr(1)—O(1)—K(1)—O(6)iii23.37 (16)Cr(4)—O(14)—K(4)—O(12)xiii58.4 (3)
Cr(1)—O(1)—K(1)—O(8)ii117.17 (14)K(1)—O(1)—Cr(1)—O(2)96.42 (15)
Cr(1)—O(1)—K(1)—O(9)ii148.98 (17)K(1)—O(1)—Cr(1)—O(3)141.49 (14)
Cr(1)—O(1)—K(2)iv—O(2)viii56.3 (3)K(1)—O(1)—Cr(1)—O(4)20.38 (17)
Cr(1)—O(1)—K(2)iv—O(3)iv39.9 (2)K(1)—O(1)—K(2)iv—O(2)viii161.27 (10)
Cr(1)—O(1)—K(2)iv—O(4)viii45.7 (3)K(1)—O(1)—K(2)iv—O(3)iv102.54 (9)
Cr(1)—O(1)—K(2)iv—O(5)ii117.4 (3)K(1)—O(1)—K(2)iv—O(4)viii96.69 (13)
Cr(1)—O(1)—K(2)iv—O(6)ii141.3 (2)K(1)—O(1)—K(2)iv—O(5)ii25.00 (7)
Cr(1)—O(1)—K(2)iv—O(7)iv39.0 (3)K(1)—O(1)—K(2)iv—O(6)ii1.07 (11)
Cr(1)—O(1)—K(2)iv—O(9)ii168.6 (3)K(1)—O(1)—K(2)iv—O(7)iv178.65 (9)
Cr(1)—O(1)—K(4)xvi—K(1)119.72 (16)K(1)—O(1)—K(2)iv—O(9)ii49.04 (7)
Cr(1)—O(1)—K(4)xvi—O(2)9.77 (10)K(1)—O(1)—K(4)xvi—O(2)109.96 (11)
Cr(1)—O(2)—K(2)v—O(3)v58.00 (14)K(1)—O(5)—Cr(2)—O(4)11.56 (17)
Cr(1)—O(2)—K(2)v—O(4)3.17 (10)K(1)—O(5)—Cr(2)—O(6)107.85 (15)
Cr(1)—O(2)—K(2)v—O(5)iii30.59 (19)K(1)—O(5)—Cr(2)—O(7)132.11 (15)
Cr(1)—O(2)—K(2)v—O(6)iii55.04 (12)K(1)—O(5)—K(1)ii—O(1)ii81.93 (9)
Cr(1)—O(2)—K(2)v—O(7)v121.75 (13)K(1)—O(5)—K(1)ii—O(5)ii0.0000
Cr(1)—O(2)—K(2)v—O(9)iii132.48 (11)K(1)—O(5)—K(1)ii—O(6)viii9.9 (2)
Cr(1)—O(2)—K(3)iv—O(6)v40.0 (3)K(1)—O(5)—K(1)ii—O(8)169.82 (8)
Cr(1)—O(2)—K(3)iv—O(7)v96.4 (4)K(1)—O(5)—K(1)ii—O(9)149.07 (10)
Cr(1)—O(2)—K(3)iv—O(8)iv52.8 (3)K(1)—O(5)—K(2)i—O(1)ii84.03 (9)
Cr(1)—O(2)—K(3)iv—O(10)v142.8 (3)K(1)—O(5)—K(2)i—O(2)iii89.82 (13)
Cr(1)—O(2)—K(3)iv—O(12)iv96.8 (4)K(1)—O(5)—K(2)i—O(4)iii62.50 (9)
Cr(1)—O(2)—K(4)xvi—O(1)9.52 (10)K(1)—O(5)—K(2)i—O(6)121.77 (12)
Cr(1)—O(3)—K(2)—O(1)iv126.04 (18)K(1)—O(5)—K(2)i—O(9)148.38 (10)
Cr(1)—O(3)—K(2)—O(2)v13.11 (19)K(1)—O(5)—K(2)i—O(13)xii156.52 (8)
Cr(1)—O(3)—K(2)—O(4)v57.47 (16)K(1)—O(5)—K(2)i—O(14)xii158.66 (9)
Cr(1)—O(3)—K(2)—O(5)vi152.04 (19)K(1)—O(5)ii—Cr(2)ii—O(4)ii117.96 (13)
Cr(1)—O(3)—K(2)—O(6)vi114.98 (16)K(1)—O(5)ii—Cr(2)ii—O(6)ii122.64 (14)
Cr(1)—O(3)—K(2)—O(7)47.22 (16)K(1)—O(5)ii—Cr(2)ii—O(7)ii2.60 (17)
Cr(1)—O(3)—K(2)—O(9)vi156.54 (14)K(1)—O(5)ii—K(1)ii—O(1)ii80.25 (9)
Cr(1)—O(3)—K(2)—O(13)vii82.7 (4)K(1)—O(5)ii—K(1)ii—O(5)0.0000
Cr(1)—O(3)—K(2)—O(14)vii65.5 (2)K(1)—O(5)ii—K(1)ii—O(6)viii175.87 (10)
Cr(1)—O(4)—Cr(2)—O(5)66.7 (2)K(1)—O(5)ii—K(1)ii—O(8)126.3 (4)
Cr(1)—O(4)—Cr(2)—O(6)174.30 (17)K(1)—O(5)ii—K(1)ii—O(9)45.27 (14)
Cr(1)—O(4)—Cr(2)—O(7)53.2 (2)K(1)—O(6)iii—Cr(2)iii—O(4)iii8.8 (3)
Cr(1)—O(4)—K(2)v—O(2)2.86 (9)K(1)—O(6)iii—Cr(2)iii—O(5)iii127.6 (3)
Cr(1)—O(4)—K(2)v—O(3)v129.96 (12)K(1)—O(6)iii—Cr(2)iii—O(7)iii112.6 (3)
Cr(1)—O(4)—K(2)v—O(5)iii156.59 (11)K(1)—O(8)ii—Cr(3)ii—K(3)xvii87.54 (8)
Cr(1)—O(4)—K(2)v—O(6)iii109.61 (12)K(1)—O(8)ii—Cr(3)ii—O(9)ii4.83 (14)
Cr(1)—O(4)—K(2)v—O(7)v59.07 (11)K(1)—O(8)ii—Cr(3)ii—O(10)ii127.20 (11)
Cr(1)—O(4)—K(2)v—O(9)iii101.67 (14)K(1)—O(8)ii—Cr(3)ii—O(11)ii111.35 (10)
Cr(2)—O(4)—Cr(1)—O(1)58.7 (2)K(1)—O(8)ii—K(3)ii—O(2)i71.05 (8)
Cr(2)—O(4)—Cr(1)—O(2)177.00 (18)K(1)—O(8)ii—K(3)ii—O(6)iii1.19 (8)
Cr(2)—O(4)—Cr(1)—O(3)63.3 (2)K(1)—O(8)ii—K(3)ii—O(7)iii34.12 (11)
Cr(2)—O(4)—K(2)v—O(2)174.6 (2)K(1)—O(8)ii—K(3)ii—O(10)iii130.38 (15)
Cr(2)—O(4)—K(2)v—O(3)v58.32 (17)K(1)—O(8)ii—K(3)ii—O(12)ii144.47 (9)
Cr(2)—O(4)—K(2)v—O(5)iii15.13 (18)K(1)—O(9)ii—Cr(3)ii—O(8)ii4.90 (14)
Cr(2)—O(4)—K(2)v—O(6)iii62.10 (17)K(1)—O(9)ii—Cr(3)ii—O(10)ii126.55 (12)
Cr(2)—O(4)—K(2)v—O(7)v129.22 (17)K(1)—O(9)ii—Cr(3)ii—O(11)ii112.86 (11)
Cr(2)—O(4)—K(2)v—O(9)iii70.0 (2)K(2)—O(1)iv—Cr(1)iv—O(2)iv125.6 (2)
Cr(2)—O(5)—K(1)—O(1)52.06 (15)K(2)—O(1)iv—Cr(1)iv—O(3)iv3.5 (3)
Cr(2)—O(5)—K(1)—O(3)i134.36 (16)K(2)—O(1)iv—Cr(1)iv—O(4)iv117.6 (2)
Cr(2)—O(5)—K(1)—O(5)ii132.3 (2)K(2)—O(1)iv—K(1)iv—O(3)xviii85.1 (2)
Cr(2)—O(5)—K(1)—O(6)iii51.82 (15)K(2)—O(1)iv—K(1)iv—O(5)vi25.48 (7)
Cr(2)—O(5)—K(1)—O(8)ii101.4 (4)K(2)—O(1)iv—K(1)iv—O(5)iv99.73 (8)
Cr(2)—O(5)—K(1)—O(9)ii87.04 (18)K(2)—O(1)iv—K(1)iv—O(6)xix179.61 (8)
Cr(2)—O(5)—K(1)ii—O(1)ii142.70 (14)K(2)—O(1)iv—K(1)iv—O(8)vi85.81 (9)
Cr(2)—O(5)—K(1)ii—O(5)ii135.37 (18)K(2)—O(1)iv—K(1)iv—O(9)vi54.00 (8)
Cr(2)—O(5)—K(1)ii—O(6)viii125.43 (19)K(2)—O(2)v—Cr(1)v—O(1)v114.55 (12)
Cr(2)—O(5)—K(1)ii—O(8)34.45 (16)K(2)—O(2)v—Cr(1)v—O(3)v123.18 (12)
Cr(2)—O(5)—K(1)ii—O(9)75.56 (13)K(2)—O(2)v—Cr(1)v—O(4)v4.37 (14)
Cr(2)—O(5)—K(2)i—O(1)ii146.91 (14)K(2)—O(3)—Cr(1)—O(1)130.49 (16)
Cr(2)—O(5)—K(2)i—O(2)iii39.2 (2)K(2)—O(3)—Cr(1)—O(2)108.31 (17)
Cr(2)—O(5)—K(2)i—O(4)iii66.56 (13)K(2)—O(3)—Cr(1)—O(4)8.9 (2)
Cr(2)—O(5)—K(2)i—O(6)7.29 (10)K(2)—O(4)v—Cr(1)v—O(1)v113.72 (12)
Cr(2)—O(5)—K(2)i—O(9)82.56 (13)K(2)—O(4)v—Cr(1)v—O(2)v4.55 (14)
Cr(2)—O(5)—K(2)i—O(13)xii27.46 (14)K(2)—O(4)v—Cr(1)v—O(3)v124.20 (12)
Cr(2)—O(5)—K(2)i—O(14)xii72.28 (16)K(2)—O(4)v—Cr(2)v—O(5)v103.02 (18)
Cr(2)—O(6)—K(1)iii—O(1)iii131.3 (3)K(2)—O(4)v—Cr(2)v—O(6)v16.0 (2)
Cr(2)—O(6)—K(1)iii—O(5)iii54.4 (3)K(2)—O(4)v—Cr(2)v—O(7)v137.08 (17)
Cr(2)—O(6)—K(2)i—O(1)ii23.53 (15)K(2)—O(7)—Cr(2)—O(4)23.82 (18)
Cr(2)—O(6)—K(2)i—O(2)iii167.33 (11)K(2)—O(7)—Cr(2)—O(5)143.35 (14)
Cr(2)—O(6)—K(2)i—O(4)iii117.42 (12)K(2)—O(7)—Cr(2)—O(6)97.11 (16)
Cr(2)—O(6)—K(2)i—O(5)6.91 (9)K(2)—O(7)—K(3)xiii—O(2)v39.13 (8)
Cr(2)—O(6)—K(2)i—O(9)67.36 (11)K(2)—O(7)—K(3)xiii—O(6)119.19 (11)
Cr(2)—O(6)—K(2)i—O(13)xii132.70 (13)K(2)—O(7)—K(3)xiii—O(10)111.64 (9)
Cr(2)—O(6)—K(2)i—O(14)xii124.82 (11)K(2)—O(13)vii—Cr(4)vii—O(11)vii123.32 (10)
Cr(2)—O(6)—K(3)xiii—O(2)v80.23 (13)K(2)—O(13)vii—Cr(4)vii—O(12)vii115.71 (11)
Cr(2)—O(6)—K(3)xiii—O(7)2.00 (9)K(2)—O(13)vii—Cr(4)vii—O(14)vii4.22 (13)
Cr(2)—O(6)—K(3)xiii—O(10)54.71 (15)K(2)—O(13)vii—K(3)xx—O(2)xxi66.53 (13)
Cr(2)—O(7)—K(2)—O(1)iv128.45 (17)K(2)—O(13)vii—K(3)xx—O(6)vi32.54 (7)
Cr(2)—O(7)—K(2)—O(2)v62.99 (15)K(2)—O(13)vii—K(3)xx—O(7)vi7.25 (9)
Cr(2)—O(7)—K(2)—O(3)55.70 (15)K(2)—O(13)vii—K(3)xx—O(10)vi86.12 (9)
Cr(2)—O(7)—K(2)—O(4)v15.63 (17)K(2)—O(14)vii—Cr(4)vii—O(11)vii125.17 (11)
Cr(2)—O(7)—K(2)—O(5)vi87.7 (2)K(2)—O(14)vii—Cr(4)vii—O(12)vii115.83 (12)
Cr(2)—O(7)—K(2)—O(6)vi52.3 (3)K(2)—O(14)vii—Cr(4)vii—O(13)vii5.39 (16)
Cr(2)—O(7)—K(2)—O(9)vi176.71 (14)K(2)—O(14)vii—K(3)xiii—O(2)v35.28 (8)
Cr(2)—O(7)—K(2)—O(13)vii114.11 (15)K(2)—O(14)vii—K(3)xiii—O(6)19.56 (10)
Cr(2)—O(7)—K(2)—O(14)vii136.86 (18)K(2)—O(14)vii—K(3)xiii—O(7)40.32 (8)
Cr(2)—O(7)—K(3)xiii—O(2)v82.04 (12)K(2)—O(14)vii—K(3)xiii—O(10)128.46 (9)
Cr(2)—O(7)—K(3)xiii—O(6)1.98 (9)K(2)—O(14)vii—K(4)vii—O(8)101.23 (8)
Cr(2)—O(7)—K(3)xiii—O(10)127.19 (12)K(2)—O(14)vii—K(4)vii—O(9)vi54.40 (7)
Cr(3)—O(8)—K(1)ii—O(1)ii32.08 (13)K(2)—O(14)vii—K(4)vii—O(10)vii168.08 (9)
Cr(3)—O(8)—K(1)ii—O(5)53.39 (13)K(2)—O(14)vii—K(4)vii—O(11)vi100.59 (8)
Cr(3)—O(8)—K(1)ii—O(5)ii176.1 (3)K(2)—O(14)vii—K(4)vii—O(12)ix176.12 (18)
Cr(3)—O(8)—K(1)ii—O(6)viii134.81 (11)K(3)—O(2)iv—Cr(1)iv—O(1)iv110.5 (4)
Cr(3)—O(8)—K(1)ii—O(9)3.17 (9)K(3)—O(2)iv—Cr(1)iv—O(3)iv11.8 (4)
Cr(3)—O(8)—K(3)—O(2)iv172.3 (2)K(3)—O(2)iv—Cr(1)iv—O(4)iv130.6 (3)
Cr(3)—O(8)—K(3)—O(6)viii102.40 (19)K(3)—O(2)iv—K(2)viii—O(1)xxii22.75 (17)
Cr(3)—O(8)—K(3)—O(7)viii135.32 (16)K(3)—O(2)iv—K(2)viii—O(13)ix88.04 (8)
Cr(3)—O(8)—K(3)—O(10)viii29.2 (3)K(3)—O(2)iv—K(2)viii—O(14)ix32.81 (7)
Cr(3)—O(8)—K(3)—O(12)43.26 (18)K(3)—O(8)—Cr(3)—O(9)104.19 (19)
Cr(3)—O(8)—K(3)—O(12)ix112.53 (19)K(3)—O(8)—Cr(3)—O(10)133.43 (17)
Cr(3)—O(8)—K(3)—O(13)x32.57 (18)K(3)—O(8)—Cr(3)—O(11)12.0 (2)
Cr(3)—O(8)—K(3)—O(14)ix143.40 (16)K(3)—O(8)—K(1)ii—O(1)ii101.45 (8)
Cr(3)—O(8)—K(4)vii—O(9)vi89.9 (2)K(3)—O(8)—K(1)ii—O(5)173.08 (7)
Cr(3)—O(8)—K(4)vii—O(10)vii38.57 (14)K(3)—O(8)—K(1)ii—O(5)ii50.4 (4)
Cr(3)—O(8)—K(4)vii—O(11)vi86.2 (2)K(3)—O(8)—K(1)ii—O(6)viii1.28 (8)
Cr(3)—O(8)—K(4)vii—O(12)ix119.46 (15)K(3)—O(8)—K(1)ii—O(9)136.70 (11)
Cr(3)—O(8)—K(4)vii—O(14)vii37.49 (15)K(3)—O(8)—K(4)vii—O(9)vi124.44 (15)
Cr(3)—O(9)—K(1)ii—O(1)ii140.51 (14)K(3)—O(8)—K(4)vii—O(10)vii107.05 (8)
Cr(3)—O(9)—K(1)ii—O(5)136.75 (13)K(3)—O(8)—K(4)vii—O(11)vi59.42 (19)
Cr(3)—O(9)—K(1)ii—O(5)ii178.83 (10)K(3)—O(8)—K(4)vii—O(12)ix26.16 (8)
Cr(3)—O(9)—K(1)ii—O(6)viii54.01 (16)K(3)—O(8)—K(4)vii—O(14)vii176.89 (7)
Cr(3)—O(9)—K(1)ii—O(8)3.19 (9)K(3)—O(10)viii—Cr(3)viii—O(8)viii96.73 (17)
Cr(3)—O(9)—K(2)i—O(1)ii176.6 (7)K(3)—O(10)viii—Cr(3)viii—O(9)viii24.5 (2)
Cr(3)—O(9)—K(2)i—O(2)iii41.2 (7)K(3)—O(10)viii—Cr(3)viii—O(11)viii142.73 (13)
Cr(3)—O(9)—K(2)i—O(4)iii37.1 (7)K(3)—O(10)viii—K(4)viii—O(8)ix75.22 (9)
Cr(3)—O(9)—K(2)i—O(5)97.6 (7)K(3)—O(10)viii—K(4)viii—O(9)x127.49 (8)
Cr(3)—O(9)—K(2)i—O(6)44.6 (7)K(3)—O(10)viii—K(4)viii—O(11)x84.44 (9)
Cr(3)—O(9)—K(2)i—O(13)xii17.4 (7)K(3)—O(10)viii—K(4)viii—O(12)4.56 (8)
Cr(3)—O(9)—K(2)i—O(14)xii74.3 (7)K(3)—O(12)—Cr(4)—O(11)5.6 (2)
Cr(3)—O(9)—K(4)xii—O(8)i177.73 (13)K(3)—O(12)—Cr(4)—O(13)115.33 (18)
Cr(3)—O(9)—K(4)xii—O(10)xii56.29 (13)K(3)—O(12)—Cr(4)—O(14)123.79 (17)
Cr(3)—O(9)—K(4)xii—O(11)4.36 (9)K(3)—O(12)—K(3)ix—O(8)ix75.54 (9)
Cr(3)—O(9)—K(4)xii—O(12)x33.39 (15)K(3)—O(12)—K(3)ix—O(12)ix0.0000
Cr(3)—O(9)—K(4)xii—O(14)xii123.11 (13)K(3)—O(12)—K(3)ix—O(13)vi12.84 (16)
Cr(3)—O(10)—K(3)xiii—O(2)v84.9 (2)K(3)—O(12)—K(3)ix—O(14)136.97 (12)
Cr(3)—O(10)—K(3)xiii—O(6)0.2 (2)K(3)—O(12)—K(4)viii—O(8)ix89.70 (8)
Cr(3)—O(10)—K(3)xiii—O(7)41.85 (16)K(3)—O(12)—K(4)viii—O(9)x106.67 (9)
Cr(3)—O(10)—K(4)—O(1)xi31.1 (4)K(3)—O(12)—K(4)viii—O(11)x75.90 (8)
Cr(3)—O(10)—K(4)—O(2)xi172.83 (13)K(3)—O(12)ix—Cr(4)ix—O(11)ix123.36 (9)
Cr(3)—O(10)—K(4)—O(8)vii142.34 (17)K(3)—O(12)ix—Cr(4)ix—O(13)ix115.73 (13)
Cr(3)—O(10)—K(4)—O(9)xii14.95 (19)K(3)—O(12)ix—Cr(4)ix—O(14)ix5.15 (13)
Cr(3)—O(10)—K(4)—O(11)xii58.00 (17)K(3)—O(12)ix—K(3)ix—O(8)ix83.66 (9)
Cr(3)—O(10)—K(4)—O(12)xiii137.87 (19)K(3)—O(12)ix—K(3)ix—O(12)0.0000
Cr(3)—O(10)—K(4)—O(14)45.28 (17)K(3)—O(12)ix—K(3)ix—O(13)vi171.52 (10)
Cr(3)—O(11)—Cr(4)—O(12)59.45 (19)K(3)—O(12)ix—K(3)ix—O(14)35.36 (10)
Cr(3)—O(11)—Cr(4)—O(13)178.96 (17)K(3)—O(13)x—Cr(4)x—O(11)x8.2 (3)
Cr(3)—O(11)—Cr(4)—O(14)58.82 (19)K(3)—O(13)x—Cr(4)x—O(12)x129.2 (2)
Cr(3)—O(11)—K(4)xii—O(8)i178.35 (14)K(3)—O(13)x—Cr(4)x—O(14)x110.9 (2)
Cr(3)—O(11)—K(4)xii—O(9)3.91 (8)K(3)—O(14)ix—Cr(4)ix—O(11)ix124.43 (10)
Cr(3)—O(11)—K(4)xii—O(10)xii130.03 (11)K(3)—O(14)ix—Cr(4)ix—O(12)ix5.43 (14)
Cr(3)—O(11)—K(4)xii—O(12)x144.75 (11)K(3)—O(14)ix—Cr(4)ix—O(13)ix115.79 (13)
Cr(3)—O(11)—K(4)xii—O(14)xii57.94 (11)K(3)—O(14)ix—K(2)viii—O(1)xxii115.40 (8)
Cr(4)—O(11)—Cr(3)—O(8)56.84 (19)K(3)—O(14)ix—K(2)viii—O(13)ix111.05 (11)
Cr(4)—O(11)—Cr(3)—O(9)174.78 (16)K(3)—O(14)ix—K(4)ix—O(8)viii8.55 (12)
Cr(4)—O(11)—Cr(3)—O(10)64.2 (2)K(3)—O(14)ix—K(4)ix—O(9)xix164.17 (12)
Cr(4)—O(11)—K(4)xii—O(8)i12.3 (3)K(3)—O(14)ix—K(4)ix—O(10)ix82.14 (11)
Cr(4)—O(11)—K(4)xii—O(9)170.0 (2)K(3)—O(14)ix—K(4)ix—O(11)xix149.64 (10)
Cr(4)—O(11)—K(4)xii—O(10)xii63.90 (17)K(3)—O(14)ix—K(4)ix—O(12)xxiii74.1 (2)
Cr(4)—O(11)—K(4)xii—O(12)x21.32 (17)K(4)—O(8)vii—Cr(3)vii—O(9)vii125.69 (14)
Cr(4)—O(11)—K(4)xii—O(14)xii135.99 (17)K(4)—O(8)vii—Cr(3)vii—O(10)vii3.32 (18)
Cr(4)—O(12)—K(3)—O(2)iv81.7 (2)K(4)—O(8)vii—Cr(3)vii—O(11)vii118.13 (13)
Cr(4)—O(12)—K(3)—O(6)viii20.1 (2)K(4)—O(8)vii—K(3)vii—O(6)xxiv120.62 (8)
Cr(4)—O(12)—K(3)—O(7)viii137.6 (2)K(4)—O(8)vii—K(3)vii—O(7)xxiv87.69 (10)
Cr(4)—O(12)—K(3)—O(8)38.99 (17)K(4)—O(8)vii—K(3)vii—O(10)xxiv107.81 (16)
Cr(4)—O(12)—K(3)—O(10)viii134.01 (19)K(4)—O(8)vii—K(3)vii—O(12)xiii24.45 (7)
Cr(4)—O(12)—K(3)—O(12)ix122.6 (2)K(4)—O(8)vii—K(3)vii—O(12)vii93.72 (9)
Cr(4)—O(12)—K(3)—O(13)x48.88 (17)K(4)—O(8)vii—K(3)vii—O(13)xx169.55 (9)
Cr(4)—O(12)—K(3)—O(14)ix158.00 (16)K(4)—O(8)vii—K(3)vii—O(14)xiii6.42 (12)
Cr(4)—O(12)—K(3)ix—O(8)ix144.04 (12)K(4)—O(9)xii—Cr(3)xii—O(8)xii111.56 (12)
Cr(4)—O(12)—K(3)ix—O(12)ix140.42 (16)K(4)—O(9)xii—Cr(3)xii—O(10)xii126.79 (13)
Cr(4)—O(12)—K(3)ix—O(13)vi153.26 (11)K(4)—O(9)xii—Cr(3)xii—O(11)xii6.20 (13)
Cr(4)—O(12)—K(3)ix—O(14)3.45 (9)K(4)—O(10)—Cr(3)—O(8)128.25 (16)
Cr(4)—O(12)—K(4)viii—O(8)ix124.67 (15)K(4)—O(10)—Cr(3)—O(9)110.48 (16)
Cr(4)—O(12)—K(4)viii—O(9)x38.95 (18)K(4)—O(10)—Cr(3)—O(11)7.7 (2)
Cr(4)—O(12)—K(4)viii—O(11)x69.73 (14)K(4)—O(10)—K(3)xiii—O(2)v131.30 (11)
Cr(4)—O(13)—K(2)vii—O(3)vii151.0 (3)K(4)—O(10)—K(3)xiii—O(6)143.59 (8)
Cr(4)—O(13)—K(2)vii—O(5)xii142.33 (11)K(4)—O(10)—K(3)xiii—O(7)174.39 (10)
Cr(4)—O(13)—K(2)vii—O(6)xii173.39 (14)K(4)—O(11)xii—Cr(3)xii—O(8)xii111.84 (11)
Cr(4)—O(13)—K(2)vii—O(7)vii24.56 (13)K(4)—O(11)xii—Cr(3)xii—O(9)xii6.09 (13)
Cr(4)—O(13)—K(2)vii—O(9)xii82.06 (11)K(4)—O(11)xii—Cr(3)xii—O(10)xii127.07 (12)
Cr(4)—O(13)—K(2)vii—O(14)3.01 (9)K(4)—O(11)xii—Cr(4)xii—O(12)xii103.75 (18)
Cr(4)—O(13)—K(3)x—O(8)x131.3 (2)K(4)—O(11)xii—Cr(4)xii—O(13)xii17.8 (2)
Cr(4)—O(13)—K(3)x—O(12)i70.5 (3)K(4)—O(11)xii—Cr(4)xii—O(14)xii137.98 (17)
Cr(4)—O(13)—K(3)x—O(12)x58.3 (2)K(4)—O(14)—Cr(4)—O(11)15.25 (18)
Cr(4)—O(13)—K(3)x—O(14)i40.9 (4)K(4)—O(14)—Cr(4)—O(12)134.24 (14)
Cr(4)—O(14)—K(2)vii—K(1)xii118.96 (18)K(4)—O(14)—Cr(4)—O(13)104.53 (16)
Cr(4)—O(14)—K(2)vii—K(3)ix107.88 (15)K(4)—O(14)—K(2)vii—O(3)vii62.40 (14)
Cr(4)—O(14)—K(2)vii—O(3)vii168.51 (11)K(4)—O(14)—K(2)vii—O(5)xii62.51 (12)
Cr(4)—O(14)—K(2)vii—O(5)xii66.58 (16)K(4)—O(14)—K(2)vii—O(6)xii117.11 (7)
Cr(4)—O(14)—K(2)vii—O(6)xii11.97 (14)K(4)—O(14)—K(2)vii—O(7)vii81.48 (8)
Cr(4)—O(14)—K(2)vii—O(7)vii149.44 (14)K(4)—O(14)—K(2)vii—O(9)xii51.85 (7)
Cr(4)—O(14)—K(2)vii—O(9)xii77.24 (12)K(4)—O(14)—K(2)vii—O(13)125.92 (11)
Cr(4)—O(14)—K(2)vii—O(13)3.17 (10)K(4)—O(14)—K(3)ix—O(8)ix176.62 (9)
Cr(4)—O(14)—K(3)ix—O(8)ix34.85 (15)K(4)—O(14)—K(3)ix—O(12)138.28 (13)
Cr(4)—O(14)—K(3)ix—O(12)3.49 (9)K(4)—O(14)—K(3)ix—O(12)ix97.11 (11)
Cr(4)—O(14)—K(3)ix—O(12)ix44.66 (12)K(4)—O(14)—K(3)ix—O(13)vi5.8 (3)
Cr(4)—O(14)—K(3)ix—O(13)vi135.92 (17)O(5)—K(1)ii—O(5)ii—K(1)0.0000
Cr(4)—O(14)—K(4)—O(1)xi125.26 (16)O(12)—K(3)—O(12)ix—K(3)ix0.0000
Cr(4)—O(14)—K(4)—O(2)xi156.31 (13)O(12)—K(3)ix—O(12)ix—K(3)0.0000
Cr(4)—O(14)—K(4)—O(8)vii141.03 (15)
Symmetry codes: (i) x+1, y, z; (ii) x+2, y+1, z+1; (iii) x+2, y+2, z+1; (iv) x+1, y+1, z+1; (v) x+1, y+2, z+1; (vi) x1, y, z; (vii) x+1, y+1, z; (viii) x, y1, z; (ix) x+1, y, z; (x) x+2, y, z; (xi) x, y, z1; (xii) x+2, y+1, z; (xiii) x, y+1, z; (xiv) x, y1, z1; (xv) x, y+1, z+1; (xvi) x, y, z+1; (xvii) x+2, y, z+1; (xviii) x, y+1, z+1; (xix) x1, y1, z; (xx) x1, y+1, z; (xxi) x, y+2, z+1; (xxii) x+1, y, z+1; (xxiii) x+1, y1, z; (xxiv) x+1, y+2, z.

Experimental details

(1)(2)
Crystal data
Chemical formulaK2Cr2O72KCr2O7
Mr294.18294.18
Crystal system, space groupTriclinic, P1Triclinic, P1
Temperature (K)296296
a, b, c (Å)7.3807 (9), 7.4593 (11), 13.3910 (16)7.3837 (8), 7.4622 (6), 13.3949 (12)
α, β, γ (°)96.205 (11), 98.033 (10), 90.914 (12)96.204 (7), 98.046 (8), 90.943 (8)
V3)725.37 (16)726.12 (12)
Z44
Radiation typeMo KαMo Kα
µ (mm1)4.134.13
Crystal size (mm)0.27 × 0.20 × 0.140.25 × 0.20 × 0.15
Data collection
DiffractometerNonius CAD-4 serial
diffractometer
Nonius CAD-4 serial deiffractometer
Absorption correctionPart of the refinement model (ΔF)
DIFABS (Walker & Stuart, 1983)
Part of the refinement model (ΔF)
DIFABS (Walker & Stuart, 1983)
Tmin, Tmax0.382, 0.5600.386, 0.538
No. of measured, independent and
observed [I > 1.00σ(I)] reflections
4533, 4227, 4096 2759, 2544, 2253
Rint0.0110.020
(sin θ/λ)max1)0.7030.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.025, 0.040, 1.58 0.029, 0.042, 1.86
No. of reflections42272544
No. of parameters200200
Δρmax, Δρmin (e Å3)0.49, 0.400.61, 0.45

Computer programs: CAD-4-PC (Enraf-Nonius, 1993), TEXSAN (Molecular Structure Corp., 1997).

Selected geometric parameters (Å, º) for (1) top
Cr(1)—O(1)1.6144 (17)K(2)—O(3)2.8386 (19)
Cr(1)—O(2)1.6158 (17)K(2)—O(4)v2.8569 (17)
Cr(1)—O(3)1.6036 (17)K(2)—O(5)vi2.7434 (17)
Cr(1)—O(4)1.7884 (16)K(2)—O(6)vi3.234 (2)
Cr(2)—O(4)1.7844 (16)K(2)—O(7)2.9212 (19)
Cr(2)—O(5)1.6181 (16)K(2)—O(9)vi3.0827 (17)
Cr(2)—O(6)1.6110 (17)K(2)—O(13)vii3.303 (2)
Cr(2)—O(7)1.6035 (17)K(2)—O(14)vii2.7621 (17)
Cr(3)—O(8)1.6216 (16)K(3)—O(2)iv2.8547 (17)
Cr(3)—O(9)1.6141 (16)K(3)—O(6)viii2.8990 (19)
Cr(3)—O(10)1.6034 (17)K(3)—O(7)viii3.065 (2)
Cr(3)—O(11)1.7795 (16)K(3)—O(8)2.8146 (18)
Cr(4)—O(11)1.7877 (15)K(3)—O(10)viii2.7511 (18)
Cr(4)—O(12)1.6213 (16)K(3)—O(12)2.8764 (17)
Cr(4)—O(13)1.6030 (17)K(3)—O(12)ix2.9610 (19)
Cr(4)—O(14)1.6195 (16)K(3)—O(13)x2.8108 (18)
K(1)—O(1)2.8753 (19)K(3)—O(14)ix2.8397 (17)
K(1)—O(3)i2.7046 (19)K(4)—O(1)xi2.892 (2)
K(1)—O(5)2.7131 (17)K(4)—O(2)xi3.134 (2)
K(1)—O(5)ii2.6920 (18)K(4)—O(8)vii2.8501 (18)
K(1)—O(6)iii2.6912 (18)K(4)—O(9)xii2.9498 (19)
K(1)—O(8)ii2.8267 (18)K(4)—O(10)2.7604 (19)
K(1)—O(9)ii2.7995 (18)K(4)—O(11)xii2.9618 (16)
K(2)—O(1)iv2.8442 (19)K(4)—O(12)xiii2.7483 (18)
K(2)—O(2)v2.9778 (19)K(4)—O(14)2.8088 (17)
O(1)—Cr(1)—O(2)108.87 (10)O(7)viii—K(3)—O(14)ix64.72 (5)
O(1)—Cr(1)—O(3)110.89 (10)O(8)—K(3)—O(10)viii150.58 (6)
O(1)—Cr(1)—O(4)110.25 (9)O(8)—K(3)—O(12)72.02 (5)
O(2)—Cr(1)—O(3)110.70 (10)O(8)—K(3)—O(12)ix77.35 (5)
O(2)—Cr(1)—O(4)106.54 (9)O(8)—K(3)—O(13)x83.21 (5)
O(3)—Cr(1)—O(4)109.49 (9)O(8)—K(3)—O(14)ix122.38 (5)
O(4)—Cr(2)—O(5)108.86 (8)O(10)viii—K(3)—O(12)79.38 (5)
O(4)—Cr(2)—O(6)109.55 (9)O(10)viii—K(3)—O(12)ix97.76 (5)
O(4)—Cr(2)—O(7)110.43 (9)O(10)viii—K(3)—O(13)x82.68 (6)
O(5)—Cr(2)—O(6)108.92 (9)O(10)viii—K(3)—O(14)ix72.77 (5)
O(5)—Cr(2)—O(7)109.32 (10)O(12)—K(3)—O(12)ix66.62 (6)
O(6)—Cr(2)—O(7)109.72 (10)O(12)—K(3)—O(13)x74.55 (6)
O(8)—Cr(3)—O(9)109.26 (9)O(12)—K(3)—O(14)ix107.84 (5)
O(8)—Cr(3)—O(10)109.99 (10)O(12)ix—K(3)—O(13)x140.27 (6)
O(8)—Cr(3)—O(11)109.11 (8)O(12)ix—K(3)—O(14)ix53.85 (5)
O(9)—Cr(3)—O(10)111.28 (10)O(13)x—K(3)—O(14)ix154.15 (6)
O(9)—Cr(3)—O(11)106.47 (8)O(1)xi—K(4)—O(2)xi51.52 (5)
O(10)—Cr(3)—O(11)110.66 (8)O(1)xi—K(4)—O(8)vii94.10 (5)
O(11)—Cr(4)—O(12)109.64 (8)O(1)xi—K(4)—O(9)xii62.90 (5)
O(11)—Cr(4)—O(13)109.56 (8)O(1)xi—K(4)—O(10)161.66 (6)
O(11)—Cr(4)—O(14)108.49 (8)O(1)xi—K(4)—O(11)xii108.42 (5)
O(12)—Cr(4)—O(13)110.50 (10)O(1)xi—K(4)—O(12)xiii116.50 (5)
O(12)—Cr(4)—O(14)108.43 (9)O(1)xi—K(4)—O(14)86.44 (5)
O(13)—Cr(4)—O(14)110.18 (10)O(2)xi—K(4)—O(8)vii64.16 (5)
O(1)—K(1)—O(3)i154.63 (6)O(2)xi—K(4)—O(9)xii106.97 (5)
O(1)—K(1)—O(5)78.80 (5)O(2)xi—K(4)—O(10)145.70 (5)
O(1)—K(1)—O(5)ii77.34 (5)O(2)xi—K(4)—O(11)xii120.07 (5)
O(1)—K(1)—O(6)iii102.26 (6)O(2)xi—K(4)—O(12)xiii70.49 (5)
O(1)—K(1)—O(8)ii111.58 (5)O(2)xi—K(4)—O(14)129.20 (5)
O(1)—K(1)—O(9)ii64.96 (5)O(8)vii—K(4)—O(9)xii151.46 (5)
O(3)i—K(1)—O(5)76.65 (5)O(8)vii—K(4)—O(10)92.53 (5)
O(3)i—K(1)—O(5)ii89.13 (6)O(8)vii—K(4)—O(11)xii153.71 (5)
O(3)i—K(1)—O(6)iii81.29 (6)O(8)vii—K(4)—O(12)xiii80.31 (5)
O(3)i—K(1)—O(8)ii93.50 (5)O(8)vii—K(4)—O(14)97.34 (5)
O(3)i—K(1)—O(9)ii132.45 (6)O(9)xii—K(4)—O(10)104.94 (5)
O(5)—K(1)—O(5)ii72.27 (6)O(9)xii—K(4)—O(11)xii54.80 (4)
O(5)—K(1)—O(6)iii83.55 (6)O(9)xii—K(4)—O(12)xiii123.95 (5)
O(5)—K(1)—O(8)ii168.37 (5)O(9)xii—K(4)—O(14)66.36 (5)
O(5)—K(1)—O(9)ii135.58 (5)O(10)—K(4)—O(11)xii70.31 (5)
O(5)ii—K(1)—O(6)iii155.49 (5)O(10)—K(4)—O(12)xiii81.48 (5)
O(5)ii—K(1)—O(8)ii114.28 (5)O(10)—K(4)—O(14)75.75 (5)
O(5)ii—K(1)—O(9)ii75.33 (5)O(11)xii—K(4)—O(12)xiii77.60 (5)
O(6)iii—K(1)—O(8)ii88.91 (6)O(11)xii—K(4)—O(14)97.43 (5)
O(6)iii—K(1)—O(9)ii127.21 (6)O(12)xiii—K(4)—O(14)157.00 (5)
O(8)ii—K(1)—O(9)ii55.93 (5)Cr(1)—O(1)—K(1)114.36 (9)
O(1)iv—K(2)—O(2)v141.70 (5)Cr(1)—O(1)—K(2)iv144.21 (10)
O(1)iv—K(2)—O(3)69.73 (6)Cr(1)—O(1)—K(4)xiv103.26 (8)
O(1)iv—K(2)—O(4)v144.47 (5)K(1)—O(1)—K(2)iv93.43 (5)
O(1)iv—K(2)—O(5)vi77.06 (5)K(1)—O(1)—K(4)xiv104.07 (6)
O(1)iv—K(2)—O(6)vi123.00 (5)K(2)iv—O(1)—K(4)xiv90.42 (5)
O(1)iv—K(2)—O(7)74.50 (6)Cr(1)—O(2)—K(2)v98.66 (8)
O(1)iv—K(2)—O(9)vi61.74 (5)Cr(1)—O(2)—K(3)iv154.96 (10)
O(1)iv—K(2)—O(13)vii120.92 (5)Cr(1)—O(2)—K(4)xiv93.82 (8)
O(1)iv—K(2)—O(14)vii88.26 (5)K(2)v—O(2)—K(3)iv99.10 (6)
O(2)v—K(2)—O(3)109.63 (5)K(2)v—O(2)—K(4)xiv127.47 (7)
O(2)v—K(2)—O(4)v55.75 (5)K(3)iv—O(2)—K(4)xiv89.25 (5)
O(2)v—K(2)—O(5)vi140.92 (5)Cr(1)—O(3)—K(1)vi119.64 (9)
O(2)v—K(2)—O(6)vi93.86 (5)Cr(1)—O(3)—K(2)124.85 (10)
O(2)v—K(2)—O(7)68.92 (5)K(1)vi—O(3)—K(2)102.31 (6)
O(2)v—K(2)—O(9)vi125.21 (5)Cr(1)—O(4)—Cr(2)126.91 (10)
O(2)v—K(2)—O(13)vii66.48 (5)Cr(1)—O(4)—K(2)v98.82 (7)
O(2)v—K(2)—O(14)vii67.82 (5)Cr(2)—O(4)—K(2)v133.71 (8)
O(3)—K(2)—O(4)v74.91 (6)Cr(2)—O(5)—K(1)119.63 (8)
O(3)—K(2)—O(5)vi73.98 (5)Cr(2)—O(5)—K(1)ii113.93 (8)
O(3)—K(2)—O(6)vi110.23 (5)Cr(2)—O(5)—K(2)i108.75 (8)
O(3)—K(2)—O(7)74.36 (5)K(1)—O(5)—K(1)ii107.73 (6)
O(3)—K(2)—O(9)vi124.26 (5)K(1)—O(5)—K(2)i104.62 (6)
O(3)—K(2)—O(13)vii167.72 (5)K(1)ii—O(5)—K(2)i99.99 (5)
O(3)—K(2)—O(14)vii140.05 (5)Cr(2)—O(6)—K(1)iii146.48 (10)
O(4)v—K(2)—O(5)vi90.22 (5)Cr(2)—O(6)—K(2)i89.69 (8)
O(4)v—K(2)—O(6)vi66.73 (5)Cr(2)—O(6)—K(3)xiii102.13 (8)
O(4)v—K(2)—O(7)99.45 (5)K(1)iii—O(6)—K(2)i114.18 (6)
O(4)v—K(2)—O(9)vi143.95 (5)K(1)iii—O(6)—K(3)xiii93.47 (5)
O(4)v—K(2)—O(13)vii93.91 (5)K(2)i—O(6)—K(3)xiii106.60 (6)
O(4)v—K(2)—O(14)vii122.45 (5)Cr(2)—O(7)—K(2)120.27 (10)
O(5)vi—K(2)—O(6)vi51.36 (5)Cr(2)—O(7)—K(3)xiii95.83 (8)
O(5)vi—K(2)—O(7)143.07 (6)K(2)—O(7)—K(3)xiii95.70 (6)
O(5)vi—K(2)—O(9)vi70.08 (5)Cr(3)—O(8)—K(1)ii96.66 (7)
O(5)vi—K(2)—O(13)vii101.46 (5)Cr(3)—O(8)—K(3)132.71 (9)
O(5)vi—K(2)—O(14)vii134.47 (5)Cr(3)—O(8)—K(4)vii117.38 (9)
O(6)vi—K(2)—O(7)162.49 (5)K(1)ii—O(8)—K(3)92.44 (5)
O(6)vi—K(2)—O(9)vi77.52 (5)K(1)ii—O(8)—K(4)vii121.40 (6)
O(6)vi—K(2)—O(13)vii59.61 (4)K(3)—O(8)—K(4)vii96.06 (5)
O(6)vi—K(2)—O(14)vii109.72 (5)Cr(3)—O(9)—K(1)ii97.89 (7)
O(7)—K(2)—O(9)vi114.55 (5)Cr(3)—O(9)—K(2)i168.27 (10)
O(7)—K(2)—O(13)vii113.19 (5)Cr(3)—O(9)—K(4)xii101.45 (8)
O(7)—K(2)—O(14)vii67.64 (5)K(1)ii—O(9)—K(2)i89.99 (5)
O(9)vi—K(2)—O(13)vii62.66 (5)K(1)ii—O(9)—K(4)xii104.49 (6)
O(9)vi—K(2)—O(14)vii65.04 (5)K(2)i—O(9)—K(4)xii84.85 (5)
O(13)vii—K(2)—O(14)vii50.70 (5)Cr(3)—O(10)—K(3)xiii122.02 (9)
O(2)iv—K(3)—O(6)viii69.60 (5)Cr(3)—O(10)—K(4)124.82 (9)
O(2)iv—K(3)—O(7)viii68.55 (5)K(3)xiii—O(10)—K(4)100.79 (6)
O(2)iv—K(3)—O(8)68.41 (5)Cr(3)—O(11)—Cr(4)123.97 (8)
O(2)iv—K(3)—O(10)viii138.19 (6)Cr(3)—O(11)—K(4)xii96.85 (6)
O(2)iv—K(3)—O(12)127.25 (6)Cr(4)—O(11)—K(4)xii137.82 (8)
O(2)iv—K(3)—O(12)ix71.75 (5)Cr(4)—O(12)—K(3)131.20 (9)
O(2)iv—K(3)—O(13)x131.37 (5)Cr(4)—O(12)—K(3)ix96.32 (8)
O(2)iv—K(3)—O(14)ix68.56 (5)Cr(4)—O(12)—K(4)viii117.75 (9)
O(6)viii—K(3)—O(7)viii52.22 (5)K(3)—O(12)—K(3)ix113.38 (6)
O(6)viii—K(3)—O(8)85.14 (5)K(3)—O(12)—K(4)viii98.02 (5)
O(6)viii—K(3)—O(10)viii113.49 (5)K(3)ix—O(12)—K(4)viii95.00 (5)
O(6)viii—K(3)—O(12)139.16 (5)Cr(4)—O(13)—K(2)vii88.99 (8)
O(6)viii—K(3)—O(12)ix141.16 (5)Cr(4)—O(13)—K(3)x138.98 (10)
O(6)viii—K(3)—O(13)x69.38 (5)K(2)vii—O(13)—K(3)x106.93 (6)
O(6)viii—K(3)—O(14)ix112.98 (5)Cr(4)—O(14)—K(2)vii109.90 (8)
O(7)viii—K(3)—O(8)127.44 (5)Cr(4)—O(14)—K(3)ix101.07 (7)
O(7)viii—K(3)—O(10)viii81.16 (5)Cr(4)—O(14)—K(4)124.48 (8)
O(7)viii—K(3)—O(12)160.50 (5)K(2)vii—O(14)—K(3)ix104.82 (5)
O(7)viii—K(3)—O(12)ix115.19 (5)K(2)vii—O(14)—K(4)93.89 (5)
O(7)viii—K(3)—O(13)x104.18 (6)K(3)ix—O(14)—K(4)120.72 (6)
Symmetry codes: (i) x+1, y, z; (ii) x+2, y+1, z+1; (iii) x+2, y+2, z+1; (iv) x+1, y+1, z+1; (v) x+1, y+2, z+1; (vi) x1, y, z; (vii) x+1, y+1, z; (viii) x, y1, z; (ix) x+1, y, z; (x) x+2, y, z; (xi) x, y, z1; (xii) x+2, y+1, z; (xiii) x, y+1, z; (xiv) x, y, z+1.
Selected geometric parameters (Å, º) for (2) top
Cr(1)—O(1)1.611 (2)K(2)—O(3)2.835 (3)
Cr(1)—O(2)1.613 (3)K(2)—O(4)v2.863 (3)
Cr(1)—O(3)1.604 (3)K(2)—O(5)vi2.746 (3)
Cr(1)—O(4)1.788 (3)K(2)—O(6)vi3.239 (3)
Cr(2)—O(4)1.782 (2)K(2)—O(7)2.922 (3)
Cr(2)—O(5)1.615 (2)K(2)—O(9)vi3.085 (3)
Cr(2)—O(6)1.614 (3)K(2)—O(13)vii3.308 (3)
Cr(2)—O(7)1.605 (3)K(2)—O(14)vii2.762 (3)
Cr(3)—O(8)1.618 (3)K(3)—O(2)iv2.859 (3)
Cr(3)—O(9)1.615 (2)K(3)—O(6)viii2.902 (3)
Cr(3)—O(10)1.606 (3)K(3)—O(7)viii3.064 (3)
Cr(3)—O(11)1.778 (2)K(3)—O(8)2.818 (3)
Cr(4)—O(11)1.787 (2)K(3)—O(10)viii2.749 (3)
Cr(4)—O(12)1.619 (3)K(3)—O(12)2.879 (3)
Cr(4)—O(13)1.604 (3)K(3)—O(12)ix2.961 (3)
Cr(4)—O(14)1.619 (2)K(3)—O(13)x2.810 (3)
K(1)—O(1)2.879 (3)K(3)—O(14)ix2.842 (3)
K(1)—O(3)i2.707 (3)K(4)—O(1)xi2.896 (3)
K(1)—O(5)2.714 (3)K(4)—O(2)xi3.138 (3)
K(1)—O(5)ii2.695 (3)K(4)—O(8)vii2.849 (3)
K(1)—O(6)iii2.687 (3)K(4)—O(9)xii2.953 (3)
K(1)—O(8)ii2.831 (3)K(4)—O(10)2.761 (3)
K(1)—O(9)ii2.799 (3)K(4)—O(11)xii2.967 (2)
K(2)—O(1)iv2.847 (3)K(4)—O(12)xiii2.752 (3)
K(2)—O(2)v2.979 (3)K(4)—O(14)2.810 (3)
O(1)—Cr(1)—O(2)109.10 (14)K(1)—O(5)—K(1)ii107.61 (9)
O(1)—Cr(1)—O(3)110.92 (14)K(1)—O(5)—K(2)i104.51 (9)
O(1)—Cr(1)—O(4)110.10 (13)K(1)ii—O(5)—K(2)i99.89 (8)
O(2)—Cr(1)—O(3)110.61 (14)Cr(2)—O(6)—K(1)iii146.63 (15)
O(2)—Cr(1)—O(4)106.72 (13)Cr(2)—O(6)—K(2)i89.56 (11)
O(3)—Cr(1)—O(4)109.31 (13)Cr(2)—O(6)—K(3)xiii101.94 (12)
O(4)—Cr(2)—O(5)108.71 (13)K(1)iii—O(6)—K(2)i114.28 (9)
O(4)—Cr(2)—O(6)109.59 (13)K(1)iii—O(6)—K(3)xiii93.54 (8)
O(4)—Cr(2)—O(7)110.38 (13)K(2)i—O(6)—K(3)xiii106.53 (8)
O(5)—Cr(2)—O(6)109.00 (14)Cr(2)—O(7)—K(2)120.15 (14)
O(5)—Cr(2)—O(7)109.32 (14)Cr(2)—O(7)—K(3)xiii95.82 (12)
O(6)—Cr(2)—O(7)109.81 (14)K(2)—O(7)—K(3)xiii95.73 (8)
O(8)—Cr(3)—O(9)109.34 (13)Cr(3)—O(8)—K(1)ii96.60 (11)
O(8)—Cr(3)—O(10)109.99 (14)Cr(3)—O(8)—K(3)132.76 (13)
O(8)—Cr(3)—O(11)109.07 (12)Cr(3)—O(8)—K(4)vii117.50 (13)
O(9)—Cr(3)—O(10)111.19 (14)K(1)ii—O(8)—K(3)92.33 (8)
O(9)—Cr(3)—O(11)106.57 (12)K(1)ii—O(8)—K(4)vii121.29 (9)
O(10)—Cr(3)—O(11)110.59 (12)K(3)—O(8)—K(4)vii96.09 (8)
O(11)—Cr(4)—O(12)109.63 (12)Cr(3)—O(9)—K(1)ii97.92 (11)
O(11)—Cr(4)—O(13)109.52 (13)Cr(3)—O(9)—K(2)i168.24 (14)
O(11)—Cr(4)—O(14)108.40 (12)Cr(3)—O(9)—K(4)xii101.45 (11)
O(12)—Cr(4)—O(13)110.65 (14)K(1)ii—O(9)—K(2)i90.01 (7)
O(12)—Cr(4)—O(14)108.50 (13)K(1)ii—O(9)—K(4)xii104.54 (9)
O(13)—Cr(4)—O(14)110.10 (14)K(2)i—O(9)—K(4)xii84.82 (7)
O(12)xiii—K(4)—O(14)157.10 (8)Cr(3)—O(10)—K(3)xiii122.12 (14)
Cr(1)—O(1)—K(1)114.41 (13)Cr(3)—O(10)—K(4)124.79 (13)
Cr(1)—O(1)—K(2)iv144.37 (15)K(3)xiii—O(10)—K(4)100.88 (9)
Cr(1)—O(1)—K(4)xiv103.20 (12)Cr(3)—O(11)—Cr(4)124.19 (13)
K(1)—O(1)—K(2)iv93.35 (8)Cr(3)—O(11)—K(4)xii96.82 (9)
K(1)—O(1)—K(4)xiv103.98 (9)Cr(4)—O(11)—K(4)xii137.61 (11)
K(2)iv—O(1)—K(4)xiv90.34 (8)Cr(4)—O(12)—K(3)131.24 (13)
Cr(1)—O(2)—K(2)v98.71 (12)Cr(4)—O(12)—K(3)ix96.38 (11)
Cr(1)—O(2)—K(3)iv155.11 (15)Cr(4)—O(12)—K(4)viii117.77 (13)
Cr(1)—O(2)—K(4)xiv93.77 (11)K(3)—O(12)—K(3)ix113.36 (9)
K(2)v—O(2)—K(3)iv99.02 (8)K(3)—O(12)—K(4)viii97.92 (8)
K(2)v—O(2)—K(4)xiv127.43 (10)K(3)ix—O(12)—K(4)viii95.01 (8)
K(3)iv—O(2)—K(4)xiv89.19 (7)Cr(4)—O(13)—K(2)vii88.94 (11)
Cr(1)—O(3)—K(1)vi119.56 (14)Cr(4)—O(13)—K(3)x139.24 (15)
Cr(1)—O(3)—K(2)124.99 (14)K(2)vii—O(13)—K(3)x106.93 (9)
K(1)vi—O(3)—K(2)102.34 (9)Cr(4)—O(14)—K(2)vii110.09 (12)
Cr(1)—O(4)—Cr(2)127.29 (14)Cr(4)—O(14)—K(3)ix101.01 (11)
Cr(1)—O(4)—K(2)v98.65 (10)Cr(4)—O(14)—K(4)124.55 (12)
Cr(2)—O(4)—K(2)v133.52 (12)K(2)vii—O(14)—K(3)ix104.82 (8)
Cr(2)—O(5)—K(1)119.78 (12)K(2)vii—O(14)—K(4)93.94 (8)
Cr(2)—O(5)—K(1)ii113.98 (13)K(3)ix—O(14)—K(4)120.54 (9)
Cr(2)—O(5)—K(2)i108.81 (12)
Symmetry codes: (i) x+1, y, z; (ii) x+2, y+1, z+1; (iii) x+2, y+2, z+1; (iv) x+1, y+1, z+1; (v) x+1, y+2, z+1; (vi) x1, y, z; (vii) x+1, y+1, z; (viii) x, y1, z; (ix) x+1, y, z; (x) x+2, y, z; (xi) x, y, z1; (xii) x+2, y+1, z; (xiii) x, y+1, z; (xiv) x, y, z+1.
 

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