Buy article online - an online subscription or single-article purchase is required to access this article.
The real crystal structure of the (NbSe4)10/3I charge density wave (CDW) compound is studied by simulation of the X-ray diffuse scattering. The average structure of the low-temperature twinned phase is determined and the phase transition is attributed to the formation of a CDW. The diffuse streaking, present in X-ray diffraction patterns above and below the transition at T = 282 K, is shown to be a projection of diffuse concentric rings perpendicular to the c* direction. The simulated patterns, based on a mismatch model between infinite NbSe4 chains, correlated by I atoms, are in good accordance with the experimental patterns. In addition to the experiments, the electronic properties of the high- and the low-temperature phases are calculated with the extended Hückel tight-binding method. The Fermi surfaces of the average structures above and below the phase transition appear very similar. Their shapes support a nesting instability and a CDW formation. The weak incommensurate CDW satellites, present below the phase transition, are at 100 K properly described by a modulation wavevector q = [0.06 (1), 0, 0.55 (1)].
Supporting information
For both compounds, data collection: CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.29; cell refinement: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29; data reduction: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008).
Crystal data top
Nb10Se40·3(I) | F(000) = 3858 |
Mr = 4468.20 | Dx = 5.192 Mg m−3 |
Tetragonal, P4/mcc | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 4 2c | µ = 29.03 mm−1 |
a = 9.4644 (6) Å | T = 300 K |
c = 31.9063 (19) Å | Needle, black |
V = 2858.0 (3) Å3 | 0.38 × 0.05 × 0.05 mm |
Z = 2 | |
Data collection top
Oxford Diffraction Diffractometer with Sapphire3 detector | 1307 independent reflections |
Radiation source: fine-focus sealed tube | 931 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.067 |
Detector resolution: 16.0328 pixels mm-1 | θmax = 25.1°, θmin = 3.0° |
ω – scan | h = −10→11 |
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −11→10 |
Tmin = 0.032, Tmax = 0.325 | l = −32→38 |
16110 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.032 | w = 1/[σ2(Fo2) + (0.0425P)2 + 5.1013P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.081 | (Δ/σ)max = 0.001 |
S = 1.03 | Δρmax = 2.59 e Å−3 |
1307 reflections | Δρmin = −0.93 e Å−3 |
68 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.00012 (2) |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Nb1 | 0.0000 | 0.5000 | 0.2500 | 0.0243 (3) | |
Nb2 | 0.0000 | 0.5000 | 0.45059 (3) | 0.0256 (3) | |
Nb3 | 0.0000 | 0.5000 | 0.34927 (3) | 0.0260 (3) | |
Se1 | −0.12728 (8) | 0.31603 (8) | 0.40284 (2) | 0.0277 (2) | |
Se2 | −0.19141 (8) | 0.37854 (8) | 0.29652 (2) | 0.0283 (2) | |
Se3 | −0.03676 (8) | 0.72096 (8) | 0.30257 (2) | 0.0290 (2) | |
Se4 | −0.21663 (8) | 0.55007 (8) | 0.39673 (2) | 0.0287 (2) | |
Se5 | −0.10804 (12) | 0.69961 (11) | 0.5000 | 0.0307 (3) | |
Se6 | −0.22296 (11) | 0.48033 (12) | 0.5000 | 0.0294 (3) | |
I1 | 0.0000 | 0.0000 | 0.42070 (5) | 0.0593 (4) | |
I2 | 0.5000 | 0.5000 | 0.2500 | 0.0906 (9) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Nb1 | 0.0159 (7) | 0.0154 (7) | 0.0415 (9) | 0.000 | 0.000 | 0.000 |
Nb2 | 0.0157 (5) | 0.0164 (5) | 0.0446 (7) | 0.0004 (3) | 0.000 | 0.000 |
Nb3 | 0.0158 (5) | 0.0166 (5) | 0.0456 (6) | −0.0007 (4) | 0.000 | 0.000 |
Se1 | 0.0197 (5) | 0.0180 (4) | 0.0455 (5) | −0.0018 (3) | 0.0001 (3) | 0.0003 (3) |
Se2 | 0.0182 (5) | 0.0219 (5) | 0.0447 (5) | −0.0033 (3) | 0.0002 (3) | −0.0001 (3) |
Se3 | 0.0230 (5) | 0.0178 (4) | 0.0462 (5) | 0.0024 (3) | 0.0008 (3) | −0.0003 (3) |
Se4 | 0.0187 (4) | 0.0209 (4) | 0.0466 (5) | 0.0022 (3) | −0.0003 (3) | 0.0013 (3) |
Se5 | 0.0258 (7) | 0.0184 (6) | 0.0480 (7) | 0.0044 (5) | 0.000 | 0.000 |
Se6 | 0.0187 (6) | 0.0257 (7) | 0.0437 (7) | −0.0006 (5) | 0.000 | 0.000 |
I1 | 0.0247 (4) | 0.0247 (4) | 0.1284 (12) | 0.000 | 0.000 | 0.000 |
I2 | 0.0249 (6) | 0.0249 (6) | 0.222 (3) | 0.000 | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Nb1—Se2i | 2.6090 (8) | Nb2—Se4 | 2.7170 (9) |
Nb1—Se2ii | 2.6090 (7) | Nb2—Nb2iv | 3.1529 (18) |
Nb1—Se2iii | 2.6090 (7) | Nb2—Nb3 | 3.2327 (12) |
Nb1—Se2 | 2.6090 (8) | Nb3—Se3i | 2.5913 (9) |
Nb1—Se3iii | 2.7032 (8) | Nb3—Se3 | 2.5913 (9) |
Nb1—Se3 | 2.7032 (8) | Nb3—Se4i | 2.5924 (10) |
Nb1—Se3ii | 2.7032 (8) | Nb3—Se4 | 2.5924 (10) |
Nb1—Se3i | 2.7032 (8) | Nb3—Se1i | 2.7210 (10) |
Nb1—Nb3ii | 3.1674 (10) | Nb3—Se1 | 2.7210 (10) |
Nb1—Nb3 | 3.1674 (10) | Nb3—Se2 | 2.7270 (10) |
Nb2—Se1 | 2.6084 (9) | Nb3—Se2i | 2.7270 (10) |
Nb2—Se1i | 2.6084 (9) | Se1—Se4 | 2.3789 (11) |
Nb2—Se6iv | 2.6406 (10) | Se2—Se3i | 2.3638 (11) |
Nb2—Se6 | 2.6406 (10) | Se3—Se2i | 2.3638 (11) |
Nb2—Se5 | 2.6646 (10) | Se5—Se6 | 2.3431 (16) |
Nb2—Se5iv | 2.6646 (10) | Se5—Nb2iv | 2.6646 (10) |
Nb2—Se4i | 2.7170 (9) | Se6—Nb2iv | 2.6406 (10) |
| | | |
Se2i—Nb1—Se2ii | 92.04 (3) | Se5—Nb2—Nb2iv | 53.73 (2) |
Se2i—Nb1—Se2iii | 127.71 (4) | Se5iv—Nb2—Nb2iv | 53.73 (2) |
Se2ii—Nb1—Se2iii | 110.65 (3) | Se4i—Nb2—Nb2iv | 129.24 (2) |
Se2i—Nb1—Se2 | 110.65 (3) | Se4—Nb2—Nb2iv | 129.24 (2) |
Se2ii—Nb1—Se2 | 127.71 (4) | Se1—Nb2—Nb3 | 54.26 (2) |
Se2iii—Nb1—Se2 | 92.04 (3) | Se1i—Nb2—Nb3 | 54.26 (2) |
Se2i—Nb1—Se3iii | 141.56 (2) | Se6iv—Nb2—Nb3 | 126.66 (2) |
Se2ii—Nb1—Se3iii | 52.81 (2) | Se6—Nb2—Nb3 | 126.66 (2) |
Se2iii—Nb1—Se3iii | 84.18 (3) | Se5—Nb2—Nb3 | 126.27 (2) |
Se2—Nb1—Se3iii | 85.57 (2) | Se5iv—Nb2—Nb3 | 126.27 (2) |
Se2i—Nb1—Se3 | 52.81 (2) | Se4i—Nb2—Nb3 | 50.76 (2) |
Se2ii—Nb1—Se3 | 141.56 (2) | Se4—Nb2—Nb3 | 50.76 (2) |
Se2iii—Nb1—Se3 | 85.57 (2) | Nb2iv—Nb2—Nb3 | 180.0 |
Se2—Nb1—Se3 | 84.18 (3) | Se3i—Nb3—Se3 | 109.79 (5) |
Se3iii—Nb1—Se3 | 165.21 (3) | Se3i—Nb3—Se4i | 94.71 (2) |
Se2i—Nb1—Se3ii | 85.57 (2) | Se3—Nb3—Se4i | 126.13 (3) |
Se2ii—Nb1—Se3ii | 84.18 (3) | Se3i—Nb3—Se4 | 126.13 (3) |
Se2iii—Nb1—Se3ii | 52.81 (2) | Se3—Nb3—Se4 | 94.71 (2) |
Se2—Nb1—Se3ii | 141.56 (2) | Se4i—Nb3—Se4 | 108.53 (5) |
Se3iii—Nb1—Se3ii | 103.30 (3) | Se3i—Nb3—Se1i | 144.90 (2) |
Se3—Nb1—Se3ii | 78.64 (3) | Se3—Nb3—Se1i | 84.51 (2) |
Se2i—Nb1—Se3i | 84.18 (3) | Se4i—Nb3—Se1i | 53.13 (3) |
Se2ii—Nb1—Se3i | 85.57 (2) | Se4—Nb3—Se1i | 82.32 (3) |
Se2iii—Nb1—Se3i | 141.56 (2) | Se3i—Nb3—Se1 | 84.51 (2) |
Se2—Nb1—Se3i | 52.81 (2) | Se3—Nb3—Se1 | 144.90 (2) |
Se3iii—Nb1—Se3i | 78.64 (3) | Se4i—Nb3—Se1 | 82.32 (3) |
Se3—Nb1—Se3i | 103.30 (3) | Se4—Nb3—Se1 | 53.13 (3) |
Se3ii—Nb1—Se3i | 165.21 (3) | Se1i—Nb3—Se1 | 102.18 (4) |
Se2i—Nb1—Nb3ii | 124.675 (17) | Se3i—Nb3—Se2 | 52.70 (3) |
Se2ii—Nb1—Nb3ii | 55.325 (16) | Se3—Nb3—Se2 | 84.03 (3) |
Se2iii—Nb1—Nb3ii | 55.325 (16) | Se4i—Nb3—Se2 | 143.98 (2) |
Se2—Nb1—Nb3ii | 124.675 (16) | Se4—Nb3—Se2 | 84.96 (2) |
Se3iii—Nb1—Nb3ii | 51.651 (16) | Se1i—Nb3—Se2 | 162.09 (2) |
Se3—Nb1—Nb3ii | 128.349 (16) | Se1—Nb3—Se2 | 79.85 (2) |
Se3ii—Nb1—Nb3ii | 51.651 (16) | Se3i—Nb3—Se2i | 84.03 (3) |
Se3i—Nb1—Nb3ii | 128.349 (16) | Se3—Nb3—Se2i | 52.70 (3) |
Se2i—Nb1—Nb3 | 55.325 (17) | Se4i—Nb3—Se2i | 84.96 (2) |
Se2ii—Nb1—Nb3 | 124.675 (16) | Se4—Nb3—Se2i | 143.98 (2) |
Se2iii—Nb1—Nb3 | 124.675 (16) | Se1i—Nb3—Se2i | 79.85 (2) |
Se2—Nb1—Nb3 | 55.325 (16) | Se1—Nb3—Se2i | 162.09 (2) |
Se3iii—Nb1—Nb3 | 128.349 (16) | Se2—Nb3—Se2i | 103.77 (4) |
Se3—Nb1—Nb3 | 51.651 (16) | Se3i—Nb3—Nb1 | 54.89 (2) |
Se3ii—Nb1—Nb3 | 128.349 (16) | Se3—Nb3—Nb1 | 54.89 (2) |
Se3i—Nb1—Nb3 | 51.651 (16) | Se4i—Nb3—Nb1 | 125.74 (2) |
Nb3ii—Nb1—Nb3 | 180.0 | Se4—Nb3—Nb1 | 125.74 (2) |
Se1—Nb2—Se1i | 108.52 (5) | Se1i—Nb3—Nb1 | 128.91 (2) |
Se1—Nb2—Se6iv | 139.89 (3) | Se1—Nb3—Nb1 | 128.91 (2) |
Se1i—Nb2—Se6iv | 86.13 (2) | Se2—Nb3—Nb1 | 51.89 (2) |
Se1—Nb2—Se6 | 86.13 (2) | Se2i—Nb3—Nb1 | 51.89 (2) |
Se1i—Nb2—Se6 | 139.89 (3) | Se3i—Nb3—Nb2 | 125.11 (2) |
Se6iv—Nb2—Se6 | 106.69 (4) | Se3—Nb3—Nb2 | 125.11 (2) |
Se1—Nb2—Se5 | 129.91 (3) | Se4i—Nb3—Nb2 | 54.26 (2) |
Se1i—Nb2—Se5 | 92.84 (3) | Se4—Nb3—Nb2 | 54.26 (2) |
Se6iv—Nb2—Se5 | 84.46 (4) | Se1i—Nb3—Nb2 | 51.09 (2) |
Se6—Nb2—Se5 | 52.42 (4) | Se1—Nb3—Nb2 | 51.09 (2) |
Se1—Nb2—Se5iv | 92.84 (3) | Se2—Nb3—Nb2 | 128.11 (2) |
Se1i—Nb2—Se5iv | 129.91 (3) | Se2i—Nb3—Nb2 | 128.11 (2) |
Se6iv—Nb2—Se5iv | 52.42 (4) | Nb1—Nb3—Nb2 | 180.0 |
Se6—Nb2—Se5iv | 84.46 (4) | Se4—Se1—Nb2 | 65.83 (3) |
Se5—Nb2—Se5iv | 107.45 (4) | Se4—Se1—Nb3 | 60.66 (3) |
Se1—Nb2—Se4i | 82.10 (3) | Nb2—Se1—Nb3 | 74.65 (3) |
Se1i—Nb2—Se4i | 53.02 (3) | Se3i—Se2—Nb1 | 65.64 (3) |
Se6iv—Nb2—Se4i | 77.70 (2) | Se3i—Se2—Nb3 | 60.70 (3) |
Se6—Nb2—Se4i | 165.55 (3) | Nb1—Se2—Nb3 | 72.79 (3) |
Se5—Nb2—Se4i | 141.95 (3) | Se2i—Se3—Nb3 | 66.60 (3) |
Se5iv—Nb2—Se4i | 87.76 (2) | Se2i—Se3—Nb1 | 61.55 (3) |
Se1—Nb2—Se4 | 53.02 (3) | Nb3—Se3—Nb1 | 73.45 (3) |
Se1i—Nb2—Se4 | 82.10 (3) | Se1—Se4—Nb3 | 66.21 (3) |
Se6iv—Nb2—Se4 | 165.55 (3) | Se1—Se4—Nb2 | 61.15 (2) |
Se6—Nb2—Se4 | 77.70 (2) | Nb3—Se4—Nb2 | 74.97 (3) |
Se5—Nb2—Se4 | 87.76 (2) | Se6—Se5—Nb2 | 63.26 (3) |
Se5iv—Nb2—Se4 | 141.95 (3) | Se6—Se5—Nb2iv | 63.26 (3) |
Se4i—Nb2—Se4 | 101.52 (4) | Nb2—Se5—Nb2iv | 72.55 (4) |
Se1—Nb2—Nb2iv | 125.74 (2) | Se5—Se6—Nb2iv | 64.32 (3) |
Se1i—Nb2—Nb2iv | 125.74 (2) | Se5—Se6—Nb2 | 64.32 (3) |
Se6iv—Nb2—Nb2iv | 53.34 (2) | Nb2iv—Se6—Nb2 | 73.31 (4) |
Se6—Nb2—Nb2iv | 53.34 (2) | | |
| | | |
Se2i—Nb1—Nb3—Se3i | −112.95 (3) | Se4i—Nb2—Se1—Se4 | −110.91 (4) |
Se2ii—Nb1—Nb3—Se3i | −48.16 (3) | Nb2iv—Nb2—Se1—Se4 | 115.70 (2) |
Se2iii—Nb1—Nb3—Se3i | 131.84 (3) | Nb3—Nb2—Se1—Se4 | −64.30 (2) |
Se2—Nb1—Nb3—Se3i | 67.05 (3) | Se1i—Nb2—Se1—Nb3 | 0.0 |
Se3iii—Nb1—Nb3—Se3i | 18.89 (4) | Se6iv—Nb2—Se1—Nb3 | −106.70 (5) |
Se3—Nb1—Nb3—Se3i | 180.0 | Se6—Nb2—Se1—Nb3 | 141.80 (3) |
Se3ii—Nb1—Nb3—Se3i | −161.11 (4) | Se5—Nb2—Se1—Nb3 | 110.39 (4) |
Nb3ii—Nb1—Nb3—Se3i | −171 (7) | Se5iv—Nb2—Se1—Nb3 | −133.96 (3) |
Se2i—Nb1—Nb3—Se3 | 67.05 (3) | Se4i—Nb2—Se1—Nb3 | −46.61 (2) |
Se2ii—Nb1—Nb3—Se3 | 131.84 (3) | Se4—Nb2—Se1—Nb3 | 64.30 (2) |
Se2iii—Nb1—Nb3—Se3 | −48.16 (3) | Nb2iv—Nb2—Se1—Nb3 | 180.0 |
Se2—Nb1—Nb3—Se3 | −112.95 (3) | Se3i—Nb3—Se1—Se4 | −144.34 (3) |
Se3iii—Nb1—Nb3—Se3 | −161.11 (4) | Se3—Nb3—Se1—Se4 | −27.29 (6) |
Se3ii—Nb1—Nb3—Se3 | 18.89 (4) | Se4i—Nb3—Se1—Se4 | 120.13 (4) |
Se3i—Nb1—Nb3—Se3 | 180.0 | Se1i—Nb3—Se1—Se4 | 70.56 (3) |
Nb3ii—Nb1—Nb3—Se3 | 9 (7) | Se2—Nb3—Se1—Se4 | −91.30 (3) |
Se2i—Nb1—Nb3—Se4i | −45.41 (3) | Se2i—Nb3—Se1—Se4 | 165.24 (13) |
Se2ii—Nb1—Nb3—Se4i | 19.38 (3) | Nb1—Nb3—Se1—Se4 | −109.44 (3) |
Se2iii—Nb1—Nb3—Se4i | −160.62 (3) | Nb2—Nb3—Se1—Se4 | 70.56 (3) |
Se2—Nb1—Nb3—Se4i | 134.59 (3) | Se3i—Nb3—Se1—Nb2 | 145.10 (2) |
Se3iii—Nb1—Nb3—Se4i | 86.43 (3) | Se3—Nb3—Se1—Nb2 | −97.86 (6) |
Se3—Nb1—Nb3—Se4i | −112.46 (3) | Se4i—Nb3—Se1—Nb2 | 49.57 (2) |
Se3ii—Nb1—Nb3—Se4i | −93.57 (3) | Se4—Nb3—Se1—Nb2 | −70.56 (3) |
Se3i—Nb1—Nb3—Se4i | 67.54 (3) | Se1i—Nb3—Se1—Nb2 | 0.0 |
Nb3ii—Nb1—Nb3—Se4i | −103 (7) | Se2—Nb3—Se1—Nb2 | −161.86 (2) |
Se2i—Nb1—Nb3—Se4 | 134.59 (3) | Se2i—Nb3—Se1—Nb2 | 94.68 (12) |
Se2ii—Nb1—Nb3—Se4 | −160.62 (3) | Nb1—Nb3—Se1—Nb2 | 180.0 |
Se2iii—Nb1—Nb3—Se4 | 19.38 (3) | Se2i—Nb1—Se2—Se3i | −65.03 (2) |
Se2—Nb1—Nb3—Se4 | −45.41 (3) | Se2ii—Nb1—Se2—Se3i | 44.82 (2) |
Se3iii—Nb1—Nb3—Se4 | −93.57 (3) | Se2iii—Nb1—Se2—Se3i | 163.09 (3) |
Se3—Nb1—Nb3—Se4 | 67.54 (3) | Se3iii—Nb1—Se2—Se3i | 79.10 (4) |
Se3ii—Nb1—Nb3—Se4 | 86.43 (3) | Se3—Nb1—Se2—Se3i | −111.58 (3) |
Se3i—Nb1—Nb3—Se4 | −112.46 (3) | Se3ii—Nb1—Se2—Se3i | −175.028 (16) |
Nb3ii—Nb1—Nb3—Se4 | 77 (7) | Nb3ii—Nb1—Se2—Se3i | 114.97 (2) |
Se2i—Nb1—Nb3—Se1i | 22.92 (3) | Nb3—Nb1—Se2—Se3i | −65.03 (2) |
Se2ii—Nb1—Nb3—Se1i | 87.72 (3) | Se2i—Nb1—Se2—Nb3 | 0.0 |
Se2iii—Nb1—Nb3—Se1i | −92.28 (3) | Se2ii—Nb1—Se2—Nb3 | 109.851 (17) |
Se2—Nb1—Nb3—Se1i | −157.08 (3) | Se2iii—Nb1—Se2—Nb3 | −131.88 (3) |
Se3iii—Nb1—Nb3—Se1i | 154.77 (3) | Se3iii—Nb1—Se2—Nb3 | 144.13 (2) |
Se3—Nb1—Nb3—Se1i | −44.12 (3) | Se3—Nb1—Se2—Nb3 | −46.54 (2) |
Se3ii—Nb1—Nb3—Se1i | −25.23 (3) | Se3ii—Nb1—Se2—Nb3 | −110.00 (3) |
Se3i—Nb1—Nb3—Se1i | 135.88 (3) | Se3i—Nb1—Se2—Nb3 | 65.03 (2) |
Nb3ii—Nb1—Nb3—Se1i | −35 (7) | Nb3ii—Nb1—Se2—Nb3 | 180.0 |
Se2i—Nb1—Nb3—Se1 | −157.08 (3) | Se3—Nb3—Se2—Se3i | 120.50 (4) |
Se2ii—Nb1—Nb3—Se1 | −92.28 (3) | Se4i—Nb3—Se2—Se3i | −29.30 (6) |
Se2iii—Nb1—Nb3—Se1 | 87.72 (3) | Se4—Nb3—Se2—Se3i | −144.21 (3) |
Se2—Nb1—Nb3—Se1 | 22.92 (3) | Se1i—Nb3—Se2—Se3i | 170.97 (12) |
Se3iii—Nb1—Nb3—Se1 | −25.23 (3) | Se1—Nb3—Se2—Se3i | −90.81 (3) |
Se3—Nb1—Nb3—Se1 | 135.88 (3) | Se2i—Nb3—Se2—Se3i | 71.26 (3) |
Se3ii—Nb1—Nb3—Se1 | 154.77 (3) | Nb1—Nb3—Se2—Se3i | 71.26 (3) |
Se3i—Nb1—Nb3—Se1 | −44.12 (3) | Nb2—Nb3—Se2—Se3i | −108.74 (3) |
Nb3ii—Nb1—Nb3—Se1 | 145 (38) | Se3i—Nb3—Se2—Nb1 | −71.26 (3) |
Se2i—Nb1—Nb3—Se2 | 180.0 | Se3—Nb3—Se2—Nb1 | 49.24 (2) |
Se2ii—Nb1—Nb3—Se2 | −115.20 (4) | Se4i—Nb3—Se2—Nb1 | −100.56 (6) |
Se2iii—Nb1—Nb3—Se2 | 64.80 (4) | Se4—Nb3—Se2—Nb1 | 144.53 (2) |
Se3iii—Nb1—Nb3—Se2 | −48.16 (3) | Se1i—Nb3—Se2—Nb1 | 99.71 (12) |
Se3—Nb1—Nb3—Se2 | 112.95 (3) | Se1—Nb3—Se2—Nb1 | −162.07 (2) |
Se3ii—Nb1—Nb3—Se2 | 131.84 (3) | Se2i—Nb3—Se2—Nb1 | 0.0 |
Se3i—Nb1—Nb3—Se2 | −67.05 (3) | Nb2—Nb3—Se2—Nb1 | 180.0 |
Nb3ii—Nb1—Nb3—Se2 | 122 (7) | Se3i—Nb3—Se3—Se2i | −65.61 (2) |
Se2ii—Nb1—Nb3—Se2i | 64.80 (4) | Se4i—Nb3—Se3—Se2i | 46.15 (4) |
Se2iii—Nb1—Nb3—Se2i | −115.20 (4) | Se4—Nb3—Se3—Se2i | 163.22 (4) |
Se2—Nb1—Nb3—Se2i | 180.0 | Se1i—Nb3—Se3—Se2i | 81.42 (3) |
Se3iii—Nb1—Nb3—Se2i | 131.84 (3) | Se1—Nb3—Se3—Se2i | −175.19 (7) |
Se3—Nb1—Nb3—Se2i | −67.05 (3) | Se2—Nb3—Se3—Se2i | −112.37 (4) |
Se3ii—Nb1—Nb3—Se2i | −48.16 (3) | Nb1—Nb3—Se3—Se2i | −65.61 (2) |
Se3i—Nb1—Nb3—Se2i | 112.95 (3) | Nb2—Nb3—Se3—Se2i | 114.39 (2) |
Nb3ii—Nb1—Nb3—Se2i | −58 (7) | Se3i—Nb3—Se3—Nb1 | 0.0 |
Se2i—Nb1—Nb3—Nb2 | −122 (17) | Se4i—Nb3—Se3—Nb1 | 111.76 (4) |
Se2ii—Nb1—Nb3—Nb2 | −58 (17) | Se4—Nb3—Se3—Nb1 | −131.18 (3) |
Se2iii—Nb1—Nb3—Nb2 | 122 (28) | Se1i—Nb3—Se3—Nb1 | 147.03 (2) |
Se2—Nb1—Nb3—Nb2 | 58 (28) | Se1—Nb3—Se3—Nb1 | −109.58 (6) |
Se3iii—Nb1—Nb3—Nb2 | 9 (17) | Se2—Nb3—Se3—Nb1 | −46.76 (2) |
Se3—Nb1—Nb3—Nb2 | 171 (28) | Se2i—Nb3—Se3—Nb1 | 65.61 (2) |
Se3ii—Nb1—Nb3—Nb2 | −171 (42) | Nb2—Nb3—Se3—Nb1 | 180.0 |
Se3i—Nb1—Nb3—Nb2 | −9 (17) | Se2ii—Nb1—Se3—Se2i | −27.88 (6) |
Nb3ii—Nb1—Nb3—Nb2 | 0 (24) | Se2iii—Nb1—Se3—Se2i | −145.99 (3) |
Se1—Nb2—Nb3—Se3i | −44.12 (3) | Se2—Nb1—Se3—Se2i | 121.49 (3) |
Se1i—Nb2—Nb3—Se3i | 135.88 (3) | Se3iii—Nb1—Se3—Se2i | 167.82 (2) |
Se6iv—Nb2—Nb3—Se3i | 85.60 (4) | Se3ii—Nb1—Se3—Se2i | −93.07 (3) |
Se6—Nb2—Nb3—Se3i | −94.40 (4) | Se3i—Nb1—Se3—Se2i | 71.92 (3) |
Se5—Nb2—Nb3—Se3i | −161.02 (4) | Nb3ii—Nb1—Se3—Se2i | −108.08 (3) |
Se5iv—Nb2—Nb3—Se3i | 18.98 (4) | Nb3—Nb1—Se3—Se2i | 71.92 (3) |
Se4i—Nb2—Nb3—Se3i | 67.54 (3) | Se2i—Nb1—Se3—Nb3 | −71.92 (3) |
Se4—Nb2—Nb3—Se3i | −112.46 (3) | Se2ii—Nb1—Se3—Nb3 | −99.80 (3) |
Nb2iv—Nb2—Nb3—Se3i | 171 (94) | Se2iii—Nb1—Se3—Nb3 | 142.09 (2) |
Se1—Nb2—Nb3—Se3 | 135.88 (3) | Se2—Nb1—Se3—Nb3 | 49.57 (2) |
Se1i—Nb2—Nb3—Se3 | −44.12 (3) | Se3iii—Nb1—Se3—Nb3 | 95.89 (8) |
Se6iv—Nb2—Nb3—Se3 | −94.40 (4) | Se3ii—Nb1—Se3—Nb3 | −164.99 (3) |
Se6—Nb2—Nb3—Se3 | 85.60 (4) | Se3i—Nb1—Se3—Nb3 | 0.0 |
Se5—Nb2—Nb3—Se3 | 18.98 (4) | Nb3ii—Nb1—Se3—Nb3 | 180.0 |
Se5iv—Nb2—Nb3—Se3 | −161.02 (4) | Nb2—Se1—Se4—Nb3 | 85.38 (3) |
Se4i—Nb2—Nb3—Se3 | −112.46 (3) | Nb3—Se1—Se4—Nb2 | −85.38 (3) |
Se4—Nb2—Nb3—Se3 | 67.54 (3) | Se3i—Nb3—Se4—Se1 | 45.92 (4) |
Nb2iv—Nb2—Nb3—Se3 | −9 (93) | Se3—Nb3—Se4—Se1 | 164.66 (3) |
Se1—Nb2—Nb3—Se4i | −111.66 (3) | Se4i—Nb3—Se4—Se1 | −64.68 (2) |
Se1i—Nb2—Nb3—Se4i | 68.34 (3) | Se1i—Nb3—Se4—Se1 | −111.54 (4) |
Se6iv—Nb2—Nb3—Se4i | 18.06 (4) | Se2—Nb3—Se4—Se1 | 81.09 (3) |
Se6—Nb2—Nb3—Se4i | −161.94 (4) | Se2i—Nb3—Se4—Se1 | −172.35 (7) |
Se5—Nb2—Nb3—Se4i | 131.44 (4) | Nb1—Nb3—Se4—Se1 | 115.32 (2) |
Se5iv—Nb2—Nb3—Se4i | −48.56 (4) | Nb2—Nb3—Se4—Se1 | −64.68 (2) |
Se4—Nb2—Nb3—Se4i | 180.0 | Se3i—Nb3—Se4—Nb2 | 110.61 (4) |
Nb2iv—Nb2—Nb3—Se4i | 103 (91) | Se3—Nb3—Se4—Nb2 | −130.66 (3) |
Se1—Nb2—Nb3—Se4 | 68.34 (3) | Se4i—Nb3—Se4—Nb2 | 0.0 |
Se1i—Nb2—Nb3—Se4 | −111.66 (3) | Se1i—Nb3—Se4—Nb2 | −46.86 (2) |
Se6iv—Nb2—Nb3—Se4 | −161.94 (4) | Se1—Nb3—Se4—Nb2 | 64.68 (2) |
Se6—Nb2—Nb3—Se4 | 18.06 (4) | Se2—Nb3—Se4—Nb2 | 145.77 (2) |
Se5—Nb2—Nb3—Se4 | −48.56 (4) | Se2i—Nb3—Se4—Nb2 | −107.66 (6) |
Se5iv—Nb2—Nb3—Se4 | 131.44 (4) | Nb1—Nb3—Se4—Nb2 | 180.0 |
Se4i—Nb2—Nb3—Se4 | 180.0 | Se1i—Nb2—Se4—Se1 | 120.39 (4) |
Nb2iv—Nb2—Nb3—Se4 | −77 (89) | Se6iv—Nb2—Se4—Se1 | 156.18 (14) |
Se1—Nb2—Nb3—Se1i | 180.0 | Se6—Nb2—Se4—Se1 | −94.47 (3) |
Se6iv—Nb2—Nb3—Se1i | −50.28 (4) | Se5—Nb2—Se4—Se1 | −146.43 (4) |
Se6—Nb2—Nb3—Se1i | 129.72 (4) | Se5iv—Nb2—Se4—Se1 | −30.51 (6) |
Se5—Nb2—Nb3—Se1i | 63.10 (4) | Se4i—Nb2—Se4—Se1 | 70.79 (3) |
Se5iv—Nb2—Nb3—Se1i | −116.90 (4) | Nb2iv—Nb2—Se4—Se1 | −109.21 (3) |
Se4i—Nb2—Nb3—Se1i | −68.34 (3) | Nb3—Nb2—Se4—Se1 | 70.79 (3) |
Se4—Nb2—Nb3—Se1i | 111.66 (3) | Se1—Nb2—Se4—Nb3 | −70.79 (3) |
Nb2iv—Nb2—Nb3—Se1i | 35 (87) | Se1i—Nb2—Se4—Nb3 | 49.60 (2) |
Se1i—Nb2—Nb3—Se1 | 180.0 | Se6iv—Nb2—Se4—Nb3 | 85.39 (14) |
Se6iv—Nb2—Nb3—Se1 | 129.72 (4) | Se6—Nb2—Se4—Nb3 | −165.26 (3) |
Se6—Nb2—Nb3—Se1 | −50.28 (4) | Se5—Nb2—Se4—Nb3 | 142.78 (3) |
Se5—Nb2—Nb3—Se1 | −116.90 (4) | Se5iv—Nb2—Se4—Nb3 | −101.30 (5) |
Se5iv—Nb2—Nb3—Se1 | 63.10 (4) | Se4i—Nb2—Se4—Nb3 | 0.0 |
Se4i—Nb2—Nb3—Se1 | 111.66 (3) | Nb2iv—Nb2—Se4—Nb3 | 180.0 |
Se4—Nb2—Nb3—Se1 | −68.34 (3) | Se1—Nb2—Se5—Se6 | 41.01 (4) |
Nb2iv—Nb2—Nb3—Se1 | −145 (94) | Se1i—Nb2—Se5—Se6 | 158.15 (3) |
Se1—Nb2—Nb3—Se2 | 22.92 (3) | Se6iv—Nb2—Se5—Se6 | −116.02 (3) |
Se1i—Nb2—Nb3—Se2 | −157.08 (3) | Se5iv—Nb2—Se5—Se6 | −68.31 (3) |
Se6iv—Nb2—Nb3—Se2 | 152.64 (4) | Se4i—Nb2—Se5—Se6 | −177.90 (6) |
Se6—Nb2—Nb3—Se2 | −27.36 (4) | Se4—Nb2—Se5—Se6 | 76.17 (3) |
Se5—Nb2—Nb3—Se2 | −93.97 (4) | Nb2iv—Nb2—Se5—Se6 | −68.31 (3) |
Se5iv—Nb2—Nb3—Se2 | 86.03 (4) | Nb3—Nb2—Se5—Se6 | 111.69 (3) |
Se4i—Nb2—Nb3—Se2 | 134.59 (3) | Se1—Nb2—Se5—Nb2iv | 109.31 (4) |
Se4—Nb2—Nb3—Se2 | −45.41 (3) | Se1i—Nb2—Se5—Nb2iv | −133.55 (3) |
Nb2iv—Nb2—Nb3—Se2 | −122 (92) | Se6iv—Nb2—Se5—Nb2iv | −47.72 (3) |
Se1—Nb2—Nb3—Se2i | −157.08 (3) | Se6—Nb2—Se5—Nb2iv | 68.31 (3) |
Se1i—Nb2—Nb3—Se2i | 22.92 (3) | Se5iv—Nb2—Se5—Nb2iv | 0.0 |
Se6iv—Nb2—Nb3—Se2i | −27.36 (4) | Se4i—Nb2—Se5—Nb2iv | −109.60 (5) |
Se6—Nb2—Nb3—Se2i | 152.64 (4) | Se4—Nb2—Se5—Nb2iv | 144.47 (3) |
Se5—Nb2—Nb3—Se2i | 86.03 (4) | Nb3—Nb2—Se5—Nb2iv | 180.0 |
Se5iv—Nb2—Nb3—Se2i | −93.97 (4) | Nb2—Se5—Se6—Nb2iv | 82.97 (4) |
Se4i—Nb2—Nb3—Se2i | −45.41 (3) | Nb2iv—Se5—Se6—Nb2 | −82.97 (4) |
Se4—Nb2—Nb3—Se2i | 134.59 (3) | Se1—Nb2—Se6—Se5 | −149.71 (3) |
Nb2iv—Nb2—Nb3—Se2i | 58 (94) | Se1i—Nb2—Se6—Se5 | −35.25 (5) |
Se1—Nb2—Nb3—Nb1 | −35 (7) | Se6iv—Nb2—Se6—Se5 | 69.03 (3) |
Se1i—Nb2—Nb3—Nb1 | 145 (38) | Se5iv—Nb2—Se6—Se5 | 117.06 (3) |
Se6iv—Nb2—Nb3—Nb1 | 95 (7) | Se4i—Nb2—Se6—Se5 | 174.81 (14) |
Se6—Nb2—Nb3—Nb1 | −85 (7) | Se4—Nb2—Se6—Se5 | −96.75 (3) |
Se5—Nb2—Nb3—Nb1 | −152 (7) | Nb2iv—Nb2—Se6—Se5 | 69.03 (3) |
Se5iv—Nb2—Nb3—Nb1 | 28 (7) | Nb3—Nb2—Se6—Se5 | −110.97 (3) |
Se4i—Nb2—Nb3—Nb1 | 77 (7) | Se1—Nb2—Se6—Nb2iv | 141.26 (3) |
Se4—Nb2—Nb3—Nb1 | −103 (7) | Se1i—Nb2—Se6—Nb2iv | −104.28 (5) |
Nb2iv—Nb2—Nb3—Nb1 | 0 (22) | Se6iv—Nb2—Se6—Nb2iv | 0.0 |
Se1i—Nb2—Se1—Se4 | −64.30 (2) | Se5—Nb2—Se6—Nb2iv | −69.03 (3) |
Se6iv—Nb2—Se1—Se4 | −171.00 (6) | Se5iv—Nb2—Se6—Nb2iv | 48.03 (3) |
Se6—Nb2—Se1—Se4 | 77.50 (3) | Se4i—Nb2—Se6—Nb2iv | 105.78 (14) |
Se5—Nb2—Se1—Se4 | 46.09 (4) | Se4—Nb2—Se6—Nb2iv | −165.78 (3) |
Se5iv—Nb2—Se1—Se4 | 161.75 (4) | Nb3—Nb2—Se6—Nb2iv | 180.0 |
Symmetry codes: (i) −x, −y+1, z; (ii) −x, y, −z+1/2; (iii) x, −y+1, −z+1/2; (iv) −x, −y+1, −z+1. |
Crystal data top
Nb10Se40·3(I) | Z = 2 |
Mr = 4468.20 | F(000) = 3858 |
Monoclinic, P2/c | Dx = 5.236 Mg m−3 |
Hall symbol: -P 2yc | Cu Kα radiation, λ = 1.54184 Å |
a = 9.4415 (6) Å | µ = 58.22 mm−1 |
b = 9.4235 (7) Å | T = 100 K |
c = 31.883 (3) Å | Needle, black |
β = 92.352 (8)° | 0.38 × 0.05 × 0.05 mm |
V = 2834.3 (4) Å3 | |
Data collection top
SuperNova, Dual, Cu at zero, Atlas diffractometer | 3316 independent reflections |
Radiation source: SuperNova (Cu) X-ray Source | 2282 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.113 |
Detector resolution: 10.3953 pixels mm-1 | θmax = 71.6°, θmin = 8.4° |
ω scans | h = −11→11 |
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −11→11 |
Tmin = 0.017, Tmax = 0.159 | l = −34→37 |
20280 measured reflections | |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.058 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.153 | w = 1/[σ2(Fo2) + (0.0443P)2 + 108.1739P] where P = (Fo2 + 2Fc2)/3 |
S = 1.19 | (Δ/σ)max < 0.001 |
3316 reflections | Δρmax = 1.88 e Å−3 |
241 parameters | Δρmin = −1.56 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Nb1A | 0.0000 | 0.5009 (3) | 0.2500 | 0.0122 (5) | |
Nb1C | 0.5000 | 1.0013 (3) | 0.2500 | 0.0120 (5) | |
Nb2A | −0.00035 (16) | 0.5007 (2) | 0.45050 (4) | 0.0135 (4) | |
Nb2C | 0.49991 (16) | 1.0000 (2) | 0.45054 (4) | 0.0132 (4) | |
Nb3A | 0.00071 (16) | 0.50101 (19) | 0.34930 (4) | 0.0135 (4) | |
Nb3C | 0.49986 (16) | 1.0006 (2) | 0.34926 (4) | 0.0135 (4) | |
Se1A | −0.1277 (2) | 0.3155 (2) | 0.40105 (6) | 0.0141 (4) | |
Se1B | 0.1275 (2) | 0.6860 (2) | 0.40445 (5) | 0.0144 (4) | |
Se1C | 0.6845 (2) | 0.8729 (2) | 0.40468 (5) | 0.0147 (5) | |
Se1D | 0.3143 (2) | 1.1280 (2) | 0.40074 (6) | 0.0145 (5) | |
Se2A | −0.1913 (2) | 0.3793 (2) | 0.29447 (5) | 0.0146 (5) | |
Se2B | −0.1930 (2) | 0.6226 (2) | 0.20132 (5) | 0.0129 (4) | |
Se2C | 0.6222 (2) | 0.8090 (2) | 0.29792 (5) | 0.0147 (5) | |
Se2D | 0.3786 (2) | 1.1928 (2) | 0.29516 (5) | 0.0141 (4) | |
Se3A | −0.0359 (2) | 0.7231 (2) | 0.30215 (5) | 0.0140 (4) | |
Se3B | −0.0380 (2) | 0.2793 (3) | 0.19703 (5) | 0.0151 (5) | |
Se3C | 0.2779 (2) | 0.9644 (2) | 0.29976 (5) | 0.0139 (4) | |
Se3D | 0.7213 (2) | 1.0381 (2) | 0.30527 (5) | 0.0146 (5) | |
Se4A | −0.2170 (2) | 0.5516 (2) | 0.39409 (5) | 0.0151 (5) | |
Se4B | 0.2179 (2) | 0.4508 (2) | 0.39951 (5) | 0.0151 (5) | |
Se4C | 0.4493 (2) | 0.7828 (3) | 0.39618 (5) | 0.0154 (5) | |
Se4D | 0.5493 (2) | 1.2178 (2) | 0.39748 (5) | 0.0144 (4) | |
Se5A | −0.1088 (2) | 0.6997 (2) | 0.49905 (5) | 0.0152 (5) | |
Se5C | 0.3003 (2) | 0.8910 (2) | 0.49768 (6) | 0.0146 (4) | |
Se6A | −0.2234 (2) | 0.4791 (2) | 0.49719 (5) | 0.0135 (4) | |
Se6C | 0.5210 (2) | 0.7765 (2) | 0.50023 (6) | 0.0143 (4) | |
I1 | 0.99927 (16) | 1.00295 (19) | 0.42179 (4) | 0.0261 (3) | |
I2 | 0.5000 | 0.5047 (3) | 0.2500 | 0.0361 (5) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Nb1A | 0.0084 (11) | 0.0122 (13) | 0.0159 (11) | 0.000 | −0.0002 (6) | 0.000 |
Nb1C | 0.0086 (11) | 0.0104 (12) | 0.0169 (11) | 0.000 | −0.0001 (6) | 0.000 |
Nb2A | 0.0088 (9) | 0.0116 (10) | 0.0200 (9) | −0.0005 (7) | 0.0001 (5) | −0.0012 (5) |
Nb2C | 0.0074 (8) | 0.0117 (10) | 0.0204 (9) | 0.0002 (7) | 0.0000 (5) | 0.0015 (5) |
Nb3A | 0.0088 (9) | 0.0116 (10) | 0.0201 (9) | 0.0002 (7) | 0.0005 (5) | 0.0042 (5) |
Nb3C | 0.0079 (9) | 0.0120 (10) | 0.0206 (9) | 0.0017 (7) | −0.0014 (5) | −0.0035 (5) |
Se1A | 0.0096 (11) | 0.0139 (12) | 0.0190 (11) | −0.0002 (9) | 0.0006 (6) | 0.0002 (6) |
Se1B | 0.0111 (11) | 0.0139 (12) | 0.0183 (11) | 0.0011 (9) | 0.0010 (6) | 0.0003 (6) |
Se1C | 0.0083 (11) | 0.0175 (13) | 0.0183 (11) | 0.0006 (9) | −0.0002 (6) | −0.0009 (6) |
Se1D | 0.0087 (11) | 0.0147 (13) | 0.0199 (11) | 0.0011 (9) | −0.0007 (6) | −0.0004 (6) |
Se2A | 0.0113 (11) | 0.0167 (13) | 0.0156 (11) | −0.0005 (9) | 0.0005 (6) | 0.0009 (6) |
Se2B | 0.0093 (10) | 0.0102 (12) | 0.0190 (11) | 0.0020 (9) | 0.0005 (6) | 0.0008 (6) |
Se2C | 0.0104 (11) | 0.0158 (13) | 0.0177 (11) | 0.0020 (9) | 0.0000 (6) | −0.0005 (6) |
Se2D | 0.0098 (11) | 0.0143 (12) | 0.0181 (11) | 0.0006 (9) | −0.0004 (6) | −0.0003 (6) |
Se3A | 0.0118 (11) | 0.0129 (12) | 0.0172 (11) | 0.0004 (9) | 0.0006 (6) | 0.0006 (6) |
Se3B | 0.0120 (11) | 0.0148 (12) | 0.0186 (11) | −0.0018 (9) | 0.0014 (6) | −0.0023 (6) |
Se3C | 0.0090 (10) | 0.0146 (13) | 0.0181 (10) | −0.0015 (9) | −0.0006 (6) | −0.0005 (6) |
Se3D | 0.0103 (11) | 0.0151 (13) | 0.0183 (10) | −0.0009 (9) | −0.0019 (6) | −0.0012 (6) |
Se4A | 0.0111 (11) | 0.0174 (13) | 0.0168 (10) | 0.0011 (9) | −0.0005 (6) | 0.0010 (6) |
Se4B | 0.0105 (11) | 0.0165 (13) | 0.0185 (10) | 0.0026 (9) | 0.0013 (6) | 0.0005 (6) |
Se4C | 0.0111 (11) | 0.0185 (13) | 0.0165 (11) | −0.0020 (9) | −0.0002 (6) | −0.0022 (6) |
Se4D | 0.0114 (11) | 0.0132 (12) | 0.0185 (11) | −0.0014 (9) | −0.0002 (6) | −0.0004 (6) |
Se5A | 0.0129 (11) | 0.0166 (13) | 0.0161 (11) | 0.0025 (9) | 0.0006 (6) | −0.0006 (6) |
Se5C | 0.0094 (11) | 0.0155 (12) | 0.0188 (11) | −0.0004 (9) | −0.0012 (6) | −0.0002 (6) |
Se6A | 0.0100 (11) | 0.0130 (12) | 0.0174 (10) | 0.0001 (9) | 0.0002 (6) | −0.0003 (6) |
Se6C | 0.0115 (11) | 0.0140 (12) | 0.0173 (10) | 0.0015 (9) | −0.0001 (6) | −0.0006 (6) |
I1 | 0.0120 (7) | 0.0165 (8) | 0.0497 (9) | 0.0005 (7) | −0.0005 (4) | 0.0006 (5) |
I2 | 0.0137 (13) | 0.0179 (15) | 0.0765 (18) | 0.000 | −0.0003 (8) | 0.000 |
Geometric parameters (Å, º) top
Nb1A—Se2Ai | 2.607 (2) | Nb2C—Se4D | 2.712 (3) |
Nb1A—Se2A | 2.607 (2) | Nb2C—Nb2Civ | 3.154 (3) |
Nb1A—Se2Bi | 2.610 (2) | Nb2C—Nb3C | 3.2292 (19) |
Nb1A—Se2B | 2.610 (2) | Nb3A—Se3Bi | 2.591 (3) |
Nb1A—Se3B | 2.701 (3) | Nb3A—Se3A | 2.592 (3) |
Nb1A—Se3Bi | 2.701 (3) | Nb3A—Se4B | 2.593 (3) |
Nb1A—Se3A | 2.704 (3) | Nb3A—Se4A | 2.595 (3) |
Nb1A—Se3Ai | 2.704 (3) | Nb3A—Se1B | 2.719 (3) |
Nb1A—Nb3A | 3.1656 (13) | Nb3A—Se2A | 2.720 (3) |
Nb1A—Nb3Ai | 3.1656 (13) | Nb3A—Se1A | 2.722 (3) |
Nb1C—Se2D | 2.604 (3) | Nb3A—Se2Bi | 2.730 (3) |
Nb1C—Se2Dii | 2.604 (3) | Nb3C—Se3D | 2.590 (3) |
Nb1C—Se2Cii | 2.609 (3) | Nb3C—Se4D | 2.591 (3) |
Nb1C—Se2C | 2.609 (3) | Nb3C—Se3C | 2.593 (2) |
Nb1C—Se3Dii | 2.700 (2) | Nb3C—Se4C | 2.595 (3) |
Nb1C—Se3D | 2.700 (2) | Nb3C—Se1C | 2.712 (3) |
Nb1C—Se3C | 2.703 (2) | Nb3C—Se2D | 2.721 (3) |
Nb1C—Se3Cii | 2.703 (2) | Nb3C—Se2C | 2.726 (3) |
Nb1C—Nb3Cii | 3.1648 (13) | Nb3C—Se1D | 2.728 (3) |
Nb1C—Nb3C | 3.1648 (13) | Se1A—Se4A | 2.386 (3) |
Nb2A—Se1B | 2.609 (3) | Se1B—Se4B | 2.382 (3) |
Nb2A—Se1A | 2.612 (3) | Se1C—Se4C | 2.382 (3) |
Nb2A—Se6A | 2.637 (3) | Se1D—Se4D | 2.381 (3) |
Nb2A—Se6Aiii | 2.644 (2) | Se2A—Se3Bi | 2.367 (3) |
Nb2A—Se5Aiii | 2.661 (3) | Se2B—Se3Ai | 2.366 (3) |
Nb2A—Se5A | 2.663 (3) | Se2B—Nb3Ai | 2.730 (3) |
Nb2A—Se4A | 2.710 (2) | Se2C—Se3D | 2.361 (3) |
Nb2A—Se4B | 2.718 (3) | Se2D—Se3C | 2.360 (3) |
Nb2A—Nb2Aiii | 3.156 (3) | Se3A—Se2Bi | 2.366 (3) |
Nb2A—Nb3A | 3.2272 (19) | Se3B—Se2Ai | 2.367 (3) |
Nb2C—Se1C | 2.611 (3) | Se3B—Nb3Ai | 2.591 (3) |
Nb2C—Se1D | 2.612 (3) | Se5A—Se6A | 2.344 (3) |
Nb2C—Se6C | 2.638 (3) | Se5A—Nb2Aiii | 2.661 (3) |
Nb2C—Se6Civ | 2.639 (3) | Se5C—Se6C | 2.345 (3) |
Nb2C—Se5Civ | 2.661 (2) | Se5C—Nb2Civ | 2.661 (2) |
Nb2C—Se5C | 2.664 (3) | Se6A—Nb2Aiii | 2.644 (2) |
Nb2C—Se4C | 2.712 (3) | Se6C—Nb2Civ | 2.639 (3) |
| | | |
Se2Ai—Nb1A—Se2A | 127.84 (14) | Se6C—Nb2C—Nb2Civ | 53.31 (6) |
Se2Ai—Nb1A—Se2Bi | 91.96 (6) | Se6Civ—Nb2C—Nb2Civ | 53.29 (7) |
Se2A—Nb1A—Se2Bi | 110.62 (6) | Se5Civ—Nb2C—Nb2Civ | 53.73 (6) |
Se2Ai—Nb1A—Se2B | 110.62 (6) | Se5C—Nb2C—Nb2Civ | 53.64 (6) |
Se2A—Nb1A—Se2B | 91.96 (6) | Se4C—Nb2C—Nb2Civ | 129.20 (10) |
Se2Bi—Nb1A—Se2B | 127.85 (14) | Se4D—Nb2C—Nb2Civ | 129.10 (10) |
Se2Ai—Nb1A—Se3B | 52.94 (7) | Se1C—Nb2C—Nb3C | 54.10 (6) |
Se2A—Nb1A—Se3B | 85.57 (9) | Se1D—Nb2C—Nb3C | 54.45 (6) |
Se2Bi—Nb1A—Se3B | 141.58 (8) | Se6C—Nb2C—Nb3C | 126.78 (8) |
Se2B—Nb1A—Se3B | 84.05 (7) | Se6Civ—Nb2C—Nb3C | 126.62 (8) |
Se2Ai—Nb1A—Se3Bi | 85.57 (9) | Se5Civ—Nb2C—Nb3C | 126.21 (7) |
Se2A—Nb1A—Se3Bi | 52.94 (7) | Se5C—Nb2C—Nb3C | 126.42 (7) |
Se2Bi—Nb1A—Se3Bi | 84.05 (7) | Se4C—Nb2C—Nb3C | 50.90 (6) |
Se2B—Nb1A—Se3Bi | 141.58 (8) | Se4D—Nb2C—Nb3C | 50.79 (6) |
Se3B—Nb1A—Se3Bi | 78.69 (11) | Nb2Civ—Nb2C—Nb3C | 179.90 (11) |
Se2Ai—Nb1A—Se3A | 141.45 (9) | Se3Bi—Nb3A—Se3A | 109.80 (8) |
Se2A—Nb1A—Se3A | 84.20 (7) | Se3Bi—Nb3A—Se4B | 94.71 (9) |
Se2Bi—Nb1A—Se3A | 52.85 (7) | Se3A—Nb3A—Se4B | 126.06 (10) |
Se2B—Nb1A—Se3A | 85.59 (9) | Se3Bi—Nb3A—Se4A | 126.24 (10) |
Se3B—Nb1A—Se3A | 165.17 (6) | Se3A—Nb3A—Se4A | 94.65 (9) |
Se3Bi—Nb1A—Se3A | 103.37 (6) | Se4B—Nb3A—Se4A | 108.54 (8) |
Se2Ai—Nb1A—Se3Ai | 84.20 (7) | Se3Bi—Nb3A—Se1B | 145.00 (9) |
Se2A—Nb1A—Se3Ai | 141.45 (9) | Se3A—Nb3A—Se1B | 84.38 (8) |
Se2Bi—Nb1A—Se3Ai | 85.59 (9) | Se4B—Nb3A—Se1B | 53.23 (7) |
Se2B—Nb1A—Se3Ai | 52.85 (7) | Se4A—Nb3A—Se1B | 82.18 (8) |
Se3B—Nb1A—Se3Ai | 103.37 (6) | Se3Bi—Nb3A—Se2A | 52.86 (7) |
Se3Bi—Nb1A—Se3Ai | 165.17 (6) | Se3A—Nb3A—Se2A | 84.16 (8) |
Se3A—Nb1A—Se3Ai | 78.48 (11) | Se4B—Nb3A—Se2A | 144.03 (10) |
Se2Ai—Nb1A—Nb3A | 124.82 (7) | Se4A—Nb3A—Se2A | 84.78 (8) |
Se2A—Nb1A—Nb3A | 55.21 (5) | Se1B—Nb3A—Se2A | 161.86 (10) |
Se2Bi—Nb1A—Nb3A | 55.42 (5) | Se3Bi—Nb3A—Se1A | 84.38 (8) |
Se2B—Nb1A—Nb3A | 124.56 (7) | Se3A—Nb3A—Se1A | 144.88 (9) |
Se3B—Nb1A—Nb3A | 128.35 (10) | Se4B—Nb3A—Se1A | 82.48 (8) |
Se3Bi—Nb1A—Nb3A | 51.69 (6) | Se4A—Nb3A—Se1A | 53.26 (7) |
Se3A—Nb1A—Nb3A | 51.68 (6) | Se1B—Nb3A—Se1A | 102.40 (7) |
Se3Ai—Nb1A—Nb3A | 128.28 (9) | Se2A—Nb3A—Se1A | 79.47 (8) |
Se2Ai—Nb1A—Nb3Ai | 55.21 (5) | Se3Bi—Nb3A—Se2Bi | 83.82 (8) |
Se2A—Nb1A—Nb3Ai | 124.82 (7) | Se3A—Nb3A—Se2Bi | 52.72 (7) |
Se2Bi—Nb1A—Nb3Ai | 124.56 (7) | Se4B—Nb3A—Se2Bi | 85.02 (8) |
Se2B—Nb1A—Nb3Ai | 55.42 (5) | Se4A—Nb3A—Se2Bi | 144.02 (10) |
Se3B—Nb1A—Nb3Ai | 51.69 (6) | Se1B—Nb3A—Se2Bi | 80.06 (8) |
Se3Bi—Nb1A—Nb3Ai | 128.35 (10) | Se2A—Nb3A—Se2Bi | 103.83 (7) |
Se3A—Nb1A—Nb3Ai | 128.28 (9) | Se1A—Nb3A—Se2Bi | 162.03 (10) |
Se3Ai—Nb1A—Nb3Ai | 51.68 (6) | Se3Bi—Nb3A—Nb1A | 54.86 (7) |
Nb3A—Nb1A—Nb3Ai | 179.96 (11) | Se3A—Nb3A—Nb1A | 54.93 (7) |
Se2D—Nb1C—Se2Dii | 92.24 (13) | Se4B—Nb3A—Nb1A | 125.91 (7) |
Se2D—Nb1C—Se2Cii | 127.69 (7) | Se4A—Nb3A—Nb1A | 125.54 (7) |
Se2Dii—Nb1C—Se2Cii | 110.59 (6) | Se1B—Nb3A—Nb1A | 129.04 (8) |
Se2D—Nb1C—Se2C | 110.59 (6) | Se2A—Nb3A—Nb1A | 51.91 (5) |
Se2Dii—Nb1C—Se2C | 127.69 (7) | Se1A—Nb3A—Nb1A | 128.55 (8) |
Se2Cii—Nb1C—Se2C | 91.98 (12) | Se2Bi—Nb3A—Nb1A | 51.91 (5) |
Se2D—Nb1C—Se3Dii | 85.73 (7) | Se3Bi—Nb3A—Nb2A | 125.12 (8) |
Se2Dii—Nb1C—Se3Dii | 84.06 (7) | Se3A—Nb3A—Nb2A | 125.08 (8) |
Se2Cii—Nb1C—Se3Dii | 52.79 (7) | Se4B—Nb3A—Nb2A | 54.36 (6) |
Se2C—Nb1C—Se3Dii | 141.56 (11) | Se4A—Nb3A—Nb2A | 54.18 (6) |
Se2D—Nb1C—Se3D | 84.06 (7) | Se1B—Nb3A—Nb2A | 51.18 (6) |
Se2Dii—Nb1C—Se3D | 85.73 (7) | Se2A—Nb3A—Nb2A | 127.80 (7) |
Se2Cii—Nb1C—Se3D | 141.56 (11) | Se1A—Nb3A—Nb2A | 51.22 (6) |
Se2C—Nb1C—Se3D | 52.79 (7) | Se2Bi—Nb3A—Nb2A | 128.37 (7) |
Se3Dii—Nb1C—Se3D | 165.24 (15) | Nb1A—Nb3A—Nb2A | 179.69 (7) |
Se2D—Nb1C—Se3C | 52.78 (7) | Se3D—Nb3C—Se4D | 94.81 (9) |
Se2Dii—Nb1C—Se3C | 141.58 (11) | Se3D—Nb3C—Se3C | 109.80 (7) |
Se2Cii—Nb1C—Se3C | 85.37 (7) | Se4D—Nb3C—Se3C | 125.91 (10) |
Se2C—Nb1C—Se3C | 84.36 (7) | Se3D—Nb3C—Se4C | 126.29 (10) |
Se3Dii—Nb1C—Se3C | 78.55 (6) | Se4D—Nb3C—Se4C | 108.39 (8) |
Se3D—Nb1C—Se3C | 103.39 (6) | Se3C—Nb3C—Se4C | 94.79 (9) |
Se2D—Nb1C—Se3Cii | 141.58 (11) | Se3D—Nb3C—Se1C | 84.36 (8) |
Se2Dii—Nb1C—Se3Cii | 52.78 (7) | Se4D—Nb3C—Se1C | 82.46 (8) |
Se2Cii—Nb1C—Se3Cii | 84.36 (7) | Se3C—Nb3C—Se1C | 145.04 (10) |
Se2C—Nb1C—Se3Cii | 85.37 (7) | Se4C—Nb3C—Se1C | 53.28 (7) |
Se3Dii—Nb1C—Se3Cii | 103.39 (6) | Se3D—Nb3C—Se2D | 83.91 (8) |
Se3D—Nb1C—Se3Cii | 78.55 (6) | Se4D—Nb3C—Se2D | 84.90 (8) |
Se3C—Nb1C—Se3Cii | 165.20 (14) | Se3C—Nb3C—Se2D | 52.67 (7) |
Se2D—Nb1C—Nb3Cii | 124.94 (8) | Se4C—Nb3C—Se2D | 144.01 (9) |
Se2Dii—Nb1C—Nb3Cii | 55.26 (5) | Se1C—Nb3C—Se2D | 161.95 (10) |
Se2Cii—Nb1C—Nb3Cii | 55.33 (6) | Se3D—Nb3C—Se2C | 52.68 (7) |
Se2C—Nb1C—Nb3Cii | 124.46 (8) | Se4D—Nb3C—Se2C | 144.04 (9) |
Se3Dii—Nb1C—Nb3Cii | 51.66 (5) | Se3C—Nb3C—Se2C | 84.20 (7) |
Se3D—Nb1C—Nb3Cii | 128.38 (5) | Se4C—Nb3C—Se2C | 85.11 (8) |
Se3C—Nb1C—Nb3Cii | 128.23 (5) | Se1C—Nb3C—Se2C | 79.66 (7) |
Se3Cii—Nb1C—Nb3Cii | 51.73 (5) | Se2D—Nb3C—Se2C | 103.76 (7) |
Se2D—Nb1C—Nb3C | 55.26 (5) | Se3D—Nb3C—Se1D | 144.96 (10) |
Se2Dii—Nb1C—Nb3C | 124.94 (8) | Se4D—Nb3C—Se1D | 53.11 (7) |
Se2Cii—Nb1C—Nb3C | 124.46 (8) | Se3C—Nb3C—Se1D | 84.33 (8) |
Se2C—Nb1C—Nb3C | 55.33 (6) | Se4C—Nb3C—Se1D | 82.14 (8) |
Se3Dii—Nb1C—Nb3C | 128.38 (5) | Se1C—Nb3C—Se1D | 102.41 (7) |
Se3D—Nb1C—Nb3C | 51.66 (5) | Se2D—Nb3C—Se1D | 79.89 (8) |
Se3C—Nb1C—Nb3C | 51.73 (5) | Se2C—Nb3C—Se1D | 162.05 (10) |
Se3Cii—Nb1C—Nb3C | 128.23 (5) | Se3D—Nb3C—Nb1C | 54.88 (5) |
Nb3Cii—Nb1C—Nb3C | 179.76 (11) | Se4D—Nb3C—Nb1C | 125.76 (9) |
Se1B—Nb2A—Se1A | 108.64 (8) | Se3C—Nb3C—Nb1C | 54.92 (5) |
Se1B—Nb2A—Se6A | 140.20 (10) | Se4C—Nb3C—Nb1C | 125.85 (9) |
Se1A—Nb2A—Se6A | 86.02 (8) | Se1C—Nb3C—Nb1C | 128.74 (7) |
Se1B—Nb2A—Se6Aiii | 86.02 (8) | Se2D—Nb3C—Nb1C | 51.84 (6) |
Se1A—Nb2A—Se6Aiii | 139.90 (10) | Se2C—Nb3C—Nb1C | 51.92 (6) |
Se6A—Nb2A—Se6Aiii | 106.60 (7) | Se1D—Nb3C—Nb1C | 128.86 (7) |
Se1B—Nb2A—Se5Aiii | 129.68 (9) | Se3D—Nb3C—Nb2C | 125.09 (7) |
Se1A—Nb2A—Se5Aiii | 92.74 (9) | Se4D—Nb3C—Nb2C | 54.22 (6) |
Se6A—Nb2A—Se5Aiii | 84.40 (8) | Se3C—Nb3C—Nb2C | 125.12 (7) |
Se6Aiii—Nb2A—Se5Aiii | 52.43 (7) | Se4C—Nb3C—Nb2C | 54.18 (6) |
Se1B—Nb2A—Se5A | 93.07 (9) | Se1C—Nb3C—Nb2C | 51.25 (5) |
Se1A—Nb2A—Se5A | 130.02 (9) | Se2D—Nb3C—Nb2C | 128.16 (8) |
Se6A—Nb2A—Se5A | 52.49 (7) | Se2C—Nb3C—Nb2C | 128.08 (8) |
Se6Aiii—Nb2A—Se5A | 84.21 (8) | Se1D—Nb3C—Nb2C | 51.16 (5) |
Se5Aiii—Nb2A—Se5A | 107.29 (7) | Nb1C—Nb3C—Nb2C | 179.96 (9) |
Se1B—Nb2A—Se4A | 82.09 (8) | Se4A—Se1A—Nb2A | 65.51 (8) |
Se1A—Nb2A—Se4A | 53.23 (7) | Se4A—Se1A—Nb3A | 60.63 (8) |
Se6A—Nb2A—Se4A | 77.86 (7) | Nb2A—Se1A—Nb3A | 74.43 (8) |
Se6Aiii—Nb2A—Se4A | 165.35 (11) | Se4B—Se1B—Nb2A | 65.80 (8) |
Se5Aiii—Nb2A—Se4A | 142.15 (10) | Se4B—Se1B—Nb3A | 60.68 (8) |
Se5A—Nb2A—Se4A | 87.91 (8) | Nb2A—Se1B—Nb3A | 74.53 (7) |
Se1B—Nb2A—Se4B | 53.09 (7) | Se4C—Se1C—Nb2C | 65.59 (8) |
Se1A—Nb2A—Se4B | 82.23 (8) | Se4C—Se1C—Nb3C | 60.84 (8) |
Se6A—Nb2A—Se4B | 165.32 (11) | Nb2C—Se1C—Nb3C | 74.66 (7) |
Se6Aiii—Nb2A—Se4B | 77.52 (7) | Se4D—Se1D—Nb2C | 65.62 (8) |
Se5Aiii—Nb2A—Se4B | 87.39 (8) | Se4D—Se1D—Nb3C | 60.48 (8) |
Se5A—Nb2A—Se4B | 142.06 (10) | Nb2C—Se1D—Nb3C | 74.39 (7) |
Se4A—Nb2A—Se4B | 101.76 (7) | Se3Bi—Se2A—Nb1A | 65.56 (8) |
Se1B—Nb2A—Nb2Aiii | 125.71 (10) | Se3Bi—Se2A—Nb3A | 60.77 (8) |
Se1A—Nb2A—Nb2Aiii | 125.65 (10) | Nb1A—Se2A—Nb3A | 72.88 (7) |
Se6A—Nb2A—Nb2Aiii | 53.41 (6) | Se3Ai—Se2B—Nb1A | 65.61 (8) |
Se6Aiii—Nb2A—Nb2Aiii | 53.18 (6) | Se3Ai—Se2B—Nb3Ai | 60.64 (8) |
Se5Aiii—Nb2A—Nb2Aiii | 53.67 (6) | Nb1A—Se2B—Nb3Ai | 72.67 (7) |
Se5A—Nb2A—Nb2Aiii | 53.62 (6) | Se3D—Se2C—Nb1C | 65.60 (8) |
Se4A—Nb2A—Nb2Aiii | 129.41 (9) | Se3D—Se2C—Nb3C | 60.70 (8) |
Se4B—Nb2A—Nb2Aiii | 128.83 (9) | Nb1C—Se2C—Nb3C | 72.75 (7) |
Se1B—Nb2A—Nb3A | 54.29 (6) | Se3C—Se2D—Nb1C | 65.78 (9) |
Se1A—Nb2A—Nb3A | 54.35 (6) | Se3C—Se2D—Nb3C | 60.89 (8) |
Se6A—Nb2A—Nb3A | 126.87 (7) | Nb1C—Se2D—Nb3C | 72.90 (7) |
Se6Aiii—Nb2A—Nb3A | 126.54 (7) | Se2Bi—Se3A—Nb3A | 66.65 (8) |
Se5Aiii—Nb2A—Nb3A | 126.01 (8) | Se2Bi—Se3A—Nb1A | 61.54 (7) |
Se5A—Nb2A—Nb3A | 126.70 (8) | Nb3A—Se3A—Nb1A | 73.38 (8) |
Se4A—Nb2A—Nb3A | 50.92 (5) | Se2Ai—Se3B—Nb3Ai | 66.36 (8) |
Se4B—Nb2A—Nb3A | 50.84 (5) | Se2Ai—Se3B—Nb1A | 61.50 (7) |
Nb2Aiii—Nb2A—Nb3A | 179.64 (10) | Nb3Ai—Se3B—Nb1A | 73.45 (8) |
Se1C—Nb2C—Se1D | 108.55 (8) | Se2D—Se3C—Nb3C | 66.44 (8) |
Se1C—Nb2C—Se6C | 86.23 (8) | Se2D—Se3C—Nb1C | 61.45 (9) |
Se1D—Nb2C—Se6C | 140.00 (9) | Nb3C—Se3C—Nb1C | 73.35 (6) |
Se1C—Nb2C—Se6Civ | 140.10 (9) | Se2C—Se3D—Nb3C | 66.62 (8) |
Se1D—Nb2C—Se6Civ | 85.89 (8) | Se2C—Se3D—Nb1C | 61.61 (9) |
Se6C—Nb2C—Se6Civ | 106.60 (7) | Nb3C—Se3D—Nb1C | 73.46 (6) |
Se1C—Nb2C—Se5Civ | 93.00 (8) | Se1A—Se4A—Nb3A | 66.11 (8) |
Se1D—Nb2C—Se5Civ | 129.77 (10) | Se1A—Se4A—Nb2A | 61.26 (8) |
Se6C—Nb2C—Se5Civ | 84.36 (8) | Nb3A—Se4A—Nb2A | 74.90 (7) |
Se6Civ—Nb2C—Se5Civ | 52.51 (7) | Se1B—Se4B—Nb3A | 66.09 (8) |
Se1C—Nb2C—Se5C | 129.99 (10) | Se1B—Se4B—Nb2A | 61.11 (8) |
Se1D—Nb2C—Se5C | 92.78 (8) | Nb3A—Se4B—Nb2A | 74.80 (7) |
Se6C—Nb2C—Se5C | 52.49 (7) | Se1C—Se4C—Nb3C | 65.88 (8) |
Se6Civ—Nb2C—Se5C | 84.28 (8) | Se1C—Se4C—Nb2C | 61.28 (8) |
Se5Civ—Nb2C—Se5C | 107.37 (7) | Nb3C—Se4C—Nb2C | 74.92 (8) |
Se1C—Nb2C—Se4C | 53.13 (7) | Se1D—Se4D—Nb3C | 66.41 (8) |
Se1D—Nb2C—Se4C | 82.16 (8) | Se1D—Se4D—Nb2C | 61.29 (8) |
Se6C—Nb2C—Se4C | 77.78 (8) | Nb3C—Se4D—Nb2C | 74.99 (8) |
Se6Civ—Nb2C—Se4C | 165.24 (9) | Se6A—Se5A—Nb2Aiii | 63.41 (8) |
Se5Civ—Nb2C—Se4C | 142.16 (9) | Se6A—Se5A—Nb2A | 63.17 (8) |
Se5C—Nb2C—Se4C | 87.67 (8) | Nb2Aiii—Se5A—Nb2A | 72.71 (7) |
Se1C—Nb2C—Se4D | 82.08 (8) | Se6C—Se5C—Nb2Civ | 63.26 (8) |
Se1D—Nb2C—Se4D | 53.09 (7) | Se6C—Se5C—Nb2C | 63.19 (8) |
Se6C—Nb2C—Se4D | 165.48 (9) | Nb2Civ—Se5C—Nb2C | 72.63 (7) |
Se6Civ—Nb2C—Se4D | 77.64 (8) | Se5A—Se6A—Nb2A | 64.33 (8) |
Se5Civ—Nb2C—Se4D | 87.67 (8) | Se5A—Se6A—Nb2Aiii | 64.15 (8) |
Se5C—Nb2C—Se4D | 141.93 (9) | Nb2A—Se6A—Nb2Aiii | 73.40 (7) |
Se4C—Nb2C—Se4D | 101.69 (7) | Se5C—Se6C—Nb2C | 64.33 (8) |
Se1C—Nb2C—Nb2Civ | 125.94 (9) | Se5C—Se6C—Nb2Civ | 64.23 (8) |
Se1D—Nb2C—Nb2Civ | 125.51 (9) | Nb2C—Se6C—Nb2Civ | 73.40 (7) |
| | | |
Se2Ai—Nb1A—Nb3A—Se3Bi | −47.99 (12) | Se2C—Nb3C—Se1D—Nb2C | 94.8 (3) |
Se2A—Nb1A—Nb3A—Se3Bi | 67.27 (9) | Nb1C—Nb3C—Se1D—Nb2C | −179.96 (10) |
Se2Bi—Nb1A—Nb3A—Se3Bi | −112.60 (9) | Se2Ai—Nb1A—Se2A—Se3Bi | 44.82 (6) |
Se2B—Nb1A—Nb3A—Se3Bi | 131.93 (12) | Se2Bi—Nb1A—Se2A—Se3Bi | −64.98 (10) |
Se3B—Nb1A—Nb3A—Se3Bi | 19.31 (13) | Se2B—Nb1A—Se2A—Se3Bi | 163.05 (10) |
Se3A—Nb1A—Nb3A—Se3Bi | −179.63 (9) | Se3B—Nb1A—Se2A—Se3Bi | 79.17 (11) |
Se3Ai—Nb1A—Nb3A—Se3Bi | −161.06 (8) | Se3A—Nb1A—Se2A—Se3Bi | −111.59 (8) |
Nb3Ai—Nb1A—Nb3A—Se3Bi | −170 (100) | Se3Ai—Nb1A—Se2A—Se3Bi | −174.87 (14) |
Se2Ai—Nb1A—Nb3A—Se3A | 131.64 (13) | Nb3A—Nb1A—Se2A—Se3Bi | −65.09 (7) |
Se2A—Nb1A—Nb3A—Se3A | −113.09 (9) | Nb3Ai—Nb1A—Se2A—Se3Bi | 114.95 (12) |
Se2Bi—Nb1A—Nb3A—Se3A | 67.04 (9) | Se2Ai—Nb1A—Se2A—Nb3A | 109.91 (6) |
Se2B—Nb1A—Nb3A—Se3A | −48.44 (12) | Se2Bi—Nb1A—Se2A—Nb3A | 0.11 (10) |
Se3B—Nb1A—Nb3A—Se3A | −161.05 (8) | Se2B—Nb1A—Se2A—Nb3A | −131.86 (9) |
Se3Bi—Nb1A—Nb3A—Se3A | 179.63 (9) | Se3B—Nb1A—Se2A—Nb3A | 144.26 (8) |
Se3Ai—Nb1A—Nb3A—Se3A | 18.57 (13) | Se3Bi—Nb1A—Se2A—Nb3A | 65.09 (7) |
Nb3Ai—Nb1A—Nb3A—Se3A | 9 (100) | Se3A—Nb1A—Se2A—Nb3A | −46.50 (7) |
Se2Ai—Nb1A—Nb3A—Se4B | 19.33 (18) | Se3Ai—Nb1A—Se2A—Nb3A | −109.78 (14) |
Se2A—Nb1A—Nb3A—Se4B | 134.59 (13) | Nb3Ai—Nb1A—Se2A—Nb3A | −179.96 (12) |
Se2Bi—Nb1A—Nb3A—Se4B | −45.28 (12) | Se3A—Nb3A—Se2A—Se3Bi | 120.30 (9) |
Se2B—Nb1A—Nb3A—Se4B | −160.75 (12) | Se4B—Nb3A—Se2A—Se3Bi | −29.78 (15) |
Se3B—Nb1A—Nb3A—Se4B | 86.63 (12) | Se4A—Nb3A—Se2A—Se3Bi | −144.47 (10) |
Se3Bi—Nb1A—Nb3A—Se4B | 67.32 (12) | Se1B—Nb3A—Se2A—Se3Bi | 171.4 (3) |
Se3A—Nb1A—Nb3A—Se4B | −112.32 (12) | Se1A—Nb3A—Se2A—Se3Bi | −90.91 (9) |
Se3Ai—Nb1A—Nb3A—Se4B | −93.75 (13) | Se2Bi—Nb3A—Se2A—Se3Bi | 71.01 (9) |
Nb3Ai—Nb1A—Nb3A—Se4B | −103 (100) | Nb1A—Nb3A—Se2A—Se3Bi | 71.11 (9) |
Se2Ai—Nb1A—Nb3A—Se4A | −160.67 (12) | Nb2A—Nb3A—Se2A—Se3Bi | −109.02 (11) |
Se2A—Nb1A—Nb3A—Se4A | −45.41 (12) | Se3Bi—Nb3A—Se2A—Nb1A | −71.11 (9) |
Se2Bi—Nb1A—Nb3A—Se4A | 134.72 (13) | Se3A—Nb3A—Se2A—Nb1A | 49.19 (8) |
Se2B—Nb1A—Nb3A—Se4A | 19.25 (17) | Se4B—Nb3A—Se2A—Nb1A | −100.89 (15) |
Se3B—Nb1A—Nb3A—Se4A | −93.37 (12) | Se4A—Nb3A—Se2A—Nb1A | 144.42 (9) |
Se3Bi—Nb1A—Nb3A—Se4A | −112.68 (12) | Se1B—Nb3A—Se2A—Nb1A | 100.3 (3) |
Se3A—Nb1A—Nb3A—Se4A | 67.68 (12) | Se1A—Nb3A—Se2A—Nb1A | −162.02 (9) |
Se3Ai—Nb1A—Nb3A—Se4A | 86.25 (11) | Se2Bi—Nb3A—Se2A—Nb1A | −0.10 (9) |
Nb3Ai—Nb1A—Nb3A—Se4A | 77 (100) | Nb2A—Nb3A—Se2A—Nb1A | 179.87 (10) |
Se2Ai—Nb1A—Nb3A—Se1B | 87.97 (16) | Se2Ai—Nb1A—Se2B—Se3Ai | −65.12 (10) |
Se2A—Nb1A—Nb3A—Se1B | −156.77 (12) | Se2A—Nb1A—Se2B—Se3Ai | 162.90 (10) |
Se2Bi—Nb1A—Nb3A—Se1B | 23.36 (11) | Se2Bi—Nb1A—Se2B—Se3Ai | 44.68 (6) |
Se2B—Nb1A—Nb3A—Se1B | −92.11 (12) | Se3B—Nb1A—Se2B—Se3Ai | −111.75 (8) |
Se3B—Nb1A—Nb3A—Se1B | 155.27 (10) | Se3Bi—Nb1A—Se2B—Se3Ai | −175.11 (14) |
Se3Bi—Nb1A—Nb3A—Se1B | 135.96 (12) | Se3A—Nb1A—Se2B—Se3Ai | 78.88 (11) |
Se3A—Nb1A—Nb3A—Se1B | −43.67 (10) | Nb3A—Nb1A—Se2B—Se3Ai | 114.95 (12) |
Se3Ai—Nb1A—Nb3A—Se1B | −25.10 (13) | Nb3Ai—Nb1A—Se2B—Se3Ai | −65.01 (7) |
Nb3Ai—Nb1A—Nb3A—Se1B | −34 (100) | Se2Ai—Nb1A—Se2B—Nb3Ai | −0.11 (10) |
Se2Ai—Nb1A—Nb3A—Se2A | −115.26 (17) | Se2A—Nb1A—Se2B—Nb3Ai | −132.09 (9) |
Se2Bi—Nb1A—Nb3A—Se2A | −179.87 (11) | Se2Bi—Nb1A—Se2B—Nb3Ai | 109.69 (6) |
Se2B—Nb1A—Nb3A—Se2A | 64.66 (11) | Se3B—Nb1A—Se2B—Nb3Ai | −46.75 (7) |
Se3B—Nb1A—Nb3A—Se2A | −47.96 (9) | Se3Bi—Nb1A—Se2B—Nb3Ai | −110.10 (14) |
Se3Bi—Nb1A—Nb3A—Se2A | −67.27 (9) | Se3A—Nb1A—Se2B—Nb3Ai | 143.89 (8) |
Se3A—Nb1A—Nb3A—Se2A | 113.09 (9) | Se3Ai—Nb1A—Se2B—Nb3Ai | 65.01 (7) |
Se3Ai—Nb1A—Nb3A—Se2A | 131.66 (10) | Nb3A—Nb1A—Se2B—Nb3Ai | 179.96 (12) |
Nb3Ai—Nb1A—Nb3A—Se2A | 122 (100) | Se2D—Nb1C—Se2C—Se3D | −64.90 (10) |
Se2Ai—Nb1A—Nb3A—Se1A | −92.43 (13) | Se2Dii—Nb1C—Se2C—Se3D | 45.17 (12) |
Se2A—Nb1A—Nb3A—Se1A | 22.83 (11) | Se2Cii—Nb1C—Se2C—Se3D | 163.30 (9) |
Se2Bi—Nb1A—Nb3A—Se1A | −157.04 (12) | Se3Dii—Nb1C—Se2C—Se3D | −175.10 (6) |
Se2B—Nb1A—Nb3A—Se1A | 87.49 (15) | Se3C—Nb1C—Se2C—Se3D | −111.55 (9) |
Se3B—Nb1A—Nb3A—Se1A | −25.13 (13) | Se3Cii—Nb1C—Se2C—Se3D | 79.13 (8) |
Se3Bi—Nb1A—Nb3A—Se1A | −44.44 (10) | Nb3Cii—Nb1C—Se2C—Se3D | 115.11 (9) |
Se3A—Nb1A—Nb3A—Se1A | 135.93 (12) | Nb3C—Nb1C—Se2C—Se3D | −65.05 (8) |
Se3Ai—Nb1A—Nb3A—Se1A | 154.50 (10) | Se2D—Nb1C—Se2C—Nb3C | 0.15 (9) |
Nb3Ai—Nb1A—Nb3A—Se1A | 145 (100) | Se2Dii—Nb1C—Se2C—Nb3C | 110.22 (11) |
Se2Ai—Nb1A—Nb3A—Se2Bi | 64.61 (11) | Se2Cii—Nb1C—Se2C—Nb3C | −131.65 (8) |
Se2A—Nb1A—Nb3A—Se2Bi | 179.87 (11) | Se3Dii—Nb1C—Se2C—Nb3C | −110.05 (10) |
Se2B—Nb1A—Nb3A—Se2Bi | −115.47 (17) | Se3D—Nb1C—Se2C—Nb3C | 65.05 (8) |
Se3B—Nb1A—Nb3A—Se2Bi | 131.91 (10) | Se3C—Nb1C—Se2C—Nb3C | −46.50 (7) |
Se3Bi—Nb1A—Nb3A—Se2Bi | 112.60 (9) | Se3Cii—Nb1C—Se2C—Nb3C | 144.18 (8) |
Se3A—Nb1A—Nb3A—Se2Bi | −67.04 (9) | Nb3Cii—Nb1C—Se2C—Nb3C | −179.84 (7) |
Se3Ai—Nb1A—Nb3A—Se2Bi | −48.47 (9) | Se4D—Nb3C—Se2C—Se3D | −29.39 (16) |
Nb3Ai—Nb1A—Nb3A—Se2Bi | −58 (100) | Se3C—Nb3C—Se2C—Se3D | 120.36 (9) |
Se2Ai—Nb1A—Nb3A—Nb2A | −135 (16) | Se4C—Nb3C—Se2C—Se3D | −144.31 (9) |
Se2A—Nb1A—Nb3A—Nb2A | −19 (16) | Se1C—Nb3C—Se2C—Se3D | −90.78 (8) |
Se2Bi—Nb1A—Nb3A—Nb2A | 161 (16) | Se2D—Nb3C—Se2C—Se3D | 71.09 (9) |
Se2B—Nb1A—Nb3A—Nb2A | 45 (16) | Se1D—Nb3C—Se2C—Se3D | 170.9 (3) |
Se3B—Nb1A—Nb3A—Nb2A | −67 (16) | Nb1C—Nb3C—Se2C—Se3D | 71.23 (8) |
Se3Bi—Nb1A—Nb3A—Nb2A | −87 (16) | Nb2C—Nb3C—Se2C—Se3D | −108.72 (10) |
Se3A—Nb1A—Nb3A—Nb2A | 94 (16) | Se3D—Nb3C—Se2C—Nb1C | −71.23 (8) |
Se3Ai—Nb1A—Nb3A—Nb2A | 112 (16) | Se4D—Nb3C—Se2C—Nb1C | −100.61 (15) |
Nb3Ai—Nb1A—Nb3A—Nb2A | 103 (100) | Se3C—Nb3C—Se2C—Nb1C | 49.14 (7) |
Se1B—Nb2A—Nb3A—Se3Bi | 136.01 (11) | Se4C—Nb3C—Se2C—Nb1C | 144.46 (8) |
Se1A—Nb2A—Nb3A—Se3Bi | −44.06 (11) | Se1C—Nb3C—Se2C—Nb1C | −162.01 (8) |
Se6A—Nb2A—Nb3A—Se3Bi | −93.93 (13) | Se2D—Nb3C—Se2C—Nb1C | −0.14 (8) |
Se6Aiii—Nb2A—Nb3A—Se3Bi | 85.74 (13) | Se1D—Nb3C—Se2C—Nb1C | 99.6 (3) |
Se5Aiii—Nb2A—Nb3A—Se3Bi | 19.28 (14) | Nb2C—Nb3C—Se2C—Nb1C | −179.95 (9) |
Se5A—Nb2A—Nb3A—Se3Bi | −160.96 (11) | Se2Dii—Nb1C—Se2D—Se3C | 162.72 (9) |
Se4A—Nb2A—Nb3A—Se3Bi | −112.56 (12) | Se2Cii—Nb1C—Se2D—Se3C | 44.36 (12) |
Se4B—Nb2A—Nb3A—Se3Bi | 67.63 (11) | Se2C—Nb1C—Se2D—Se3C | −65.33 (9) |
Nb2Aiii—Nb2A—Nb3A—Se3Bi | 47 (18) | Se3Dii—Nb1C—Se2D—Se3C | 78.86 (8) |
Se1B—Nb2A—Nb3A—Se3A | −44.06 (11) | Se3D—Nb1C—Se2D—Se3C | −111.81 (8) |
Se1A—Nb2A—Nb3A—Se3A | 135.88 (11) | Se3Cii—Nb1C—Se2D—Se3C | −174.91 (6) |
Se6A—Nb2A—Nb3A—Se3A | 86.01 (13) | Nb3Cii—Nb1C—Se2D—Se3C | 114.66 (9) |
Se6Aiii—Nb2A—Nb3A—Se3A | −94.33 (13) | Nb3C—Nb1C—Se2D—Se3C | −65.18 (7) |
Se5Aiii—Nb2A—Nb3A—Se3A | −160.78 (10) | Se2Dii—Nb1C—Se2D—Nb3C | −132.09 (8) |
Se5A—Nb2A—Nb3A—Se3A | 18.98 (14) | Se2Cii—Nb1C—Se2D—Nb3C | 109.54 (11) |
Se4A—Nb2A—Nb3A—Se3A | 67.37 (11) | Se2C—Nb1C—Se2D—Nb3C | −0.15 (9) |
Se4B—Nb2A—Nb3A—Se3A | −112.43 (12) | Se3Dii—Nb1C—Se2D—Nb3C | 144.04 (8) |
Nb2Aiii—Nb2A—Nb3A—Se3A | −133 (18) | Se3D—Nb1C—Se2D—Nb3C | −46.63 (7) |
Se1B—Nb2A—Nb3A—Se4B | 68.38 (9) | Se3C—Nb1C—Se2D—Nb3C | 65.18 (7) |
Se1A—Nb2A—Nb3A—Se4B | −111.69 (10) | Se3Cii—Nb1C—Se2D—Nb3C | −109.73 (10) |
Se6A—Nb2A—Nb3A—Se4B | −161.56 (13) | Nb3Cii—Nb1C—Se2D—Nb3C | 179.84 (7) |
Se6Aiii—Nb2A—Nb3A—Se4B | 18.11 (11) | Se3D—Nb3C—Se2D—Se3C | 120.64 (9) |
Se5Aiii—Nb2A—Nb3A—Se4B | −48.34 (11) | Se4D—Nb3C—Se2D—Se3C | −143.95 (9) |
Se5A—Nb2A—Nb3A—Se4B | 131.41 (12) | Se4C—Nb3C—Se2D—Se3C | −29.36 (15) |
Se4A—Nb2A—Nb3A—Se4B | 179.81 (12) | Se1C—Nb3C—Se2D—Se3C | 170.4 (3) |
Nb2Aiii—Nb2A—Nb3A—Se4B | −21 (18) | Se2C—Nb3C—Se2D—Se3C | 71.48 (9) |
Se1B—Nb2A—Nb3A—Se4A | −111.43 (10) | Se1D—Nb3C—Se2D—Se3C | −90.56 (9) |
Se1A—Nb2A—Nb3A—Se4A | 68.50 (9) | Nb1C—Nb3C—Se2D—Se3C | 71.34 (8) |
Se6A—Nb2A—Nb3A—Se4A | 18.64 (11) | Nb2C—Nb3C—Se2D—Se3C | −108.71 (10) |
Se6Aiii—Nb2A—Nb3A—Se4A | −161.70 (13) | Se3D—Nb3C—Se2D—Nb1C | 49.31 (7) |
Se5Aiii—Nb2A—Nb3A—Se4A | 131.85 (12) | Se4D—Nb3C—Se2D—Nb1C | 144.71 (8) |
Se5A—Nb2A—Nb3A—Se4A | −48.40 (11) | Se3C—Nb3C—Se2D—Nb1C | −71.34 (8) |
Se4B—Nb2A—Nb3A—Se4A | −179.81 (12) | Se4C—Nb3C—Se2D—Nb1C | −100.70 (14) |
Nb2Aiii—Nb2A—Nb3A—Se4A | 159 (18) | Se1C—Nb3C—Se2D—Nb1C | 99.1 (3) |
Se1A—Nb2A—Nb3A—Se1B | 179.93 (10) | Se2C—Nb3C—Se2D—Nb1C | 0.14 (8) |
Se6A—Nb2A—Nb3A—Se1B | 130.06 (13) | Se1D—Nb3C—Se2D—Nb1C | −161.89 (8) |
Se6Aiii—Nb2A—Nb3A—Se1B | −50.27 (11) | Nb2C—Nb3C—Se2D—Nb1C | 179.95 (9) |
Se5Aiii—Nb2A—Nb3A—Se1B | −116.72 (11) | Se3Bi—Nb3A—Se3A—Se2Bi | −65.30 (10) |
Se5A—Nb2A—Nb3A—Se1B | 63.03 (11) | Se4B—Nb3A—Se3A—Se2Bi | 46.43 (11) |
Se4A—Nb2A—Nb3A—Se1B | 111.43 (10) | Se4A—Nb3A—Se3A—Se2Bi | 163.43 (9) |
Se4B—Nb2A—Nb3A—Se1B | −68.38 (9) | Se1B—Nb3A—Se3A—Se2Bi | 81.77 (8) |
Nb2Aiii—Nb2A—Nb3A—Se1B | −89 (18) | Se2A—Nb3A—Se3A—Se2Bi | −112.32 (8) |
Se1B—Nb2A—Nb3A—Se2A | −156.86 (12) | Se1A—Nb3A—Se3A—Se2Bi | −174.62 (16) |
Se1A—Nb2A—Nb3A—Se2A | 23.08 (11) | Nb1A—Nb3A—Se3A—Se2Bi | −65.62 (6) |
Se6A—Nb2A—Nb3A—Se2A | −26.79 (16) | Nb2A—Nb3A—Se3A—Se2Bi | 114.75 (10) |
Se6Aiii—Nb2A—Nb3A—Se2A | 152.87 (11) | Se3Bi—Nb3A—Se3A—Nb1A | 0.32 (8) |
Se5Aiii—Nb2A—Nb3A—Se2A | 86.42 (13) | Se4B—Nb3A—Se3A—Nb1A | 112.05 (10) |
Se5A—Nb2A—Nb3A—Se2A | −93.82 (13) | Se4A—Nb3A—Se3A—Nb1A | −130.96 (7) |
Se4A—Nb2A—Nb3A—Se2A | −45.43 (11) | Se1B—Nb3A—Se3A—Nb1A | 147.39 (7) |
Se4B—Nb2A—Nb3A—Se2A | 134.77 (13) | Se2A—Nb3A—Se3A—Nb1A | −46.70 (6) |
Nb2Aiii—Nb2A—Nb3A—Se2A | 114 (18) | Se1A—Nb3A—Se3A—Nb1A | −109.01 (15) |
Se1B—Nb2A—Nb3A—Se1A | −179.93 (10) | Se2Bi—Nb3A—Se3A—Nb1A | 65.62 (6) |
Se6A—Nb2A—Nb3A—Se1A | −49.87 (11) | Nb2A—Nb3A—Se3A—Nb1A | −179.63 (8) |
Se6Aiii—Nb2A—Nb3A—Se1A | 129.80 (13) | Se2Ai—Nb1A—Se3A—Se2Bi | −28.12 (14) |
Se5Aiii—Nb2A—Nb3A—Se1A | 63.34 (11) | Se2A—Nb1A—Se3A—Se2Bi | 121.41 (9) |
Se5A—Nb2A—Nb3A—Se1A | −116.90 (12) | Se2B—Nb1A—Se3A—Se2Bi | −146.16 (9) |
Se4A—Nb2A—Nb3A—Se1A | −68.50 (9) | Se3B—Nb1A—Se3A—Se2Bi | 168.0 (4) |
Se4B—Nb2A—Nb3A—Se1A | 111.69 (10) | Se3Bi—Nb1A—Se3A—Se2Bi | 71.72 (8) |
Nb2Aiii—Nb2A—Nb3A—Se1A | 91 (18) | Se3Ai—Nb1A—Se3A—Se2Bi | −93.21 (9) |
Se1B—Nb2A—Nb3A—Se2Bi | 23.11 (11) | Nb3A—Nb1A—Se3A—Se2Bi | 72.01 (8) |
Se1A—Nb2A—Nb3A—Se2Bi | −156.95 (12) | Nb3Ai—Nb1A—Se3A—Se2Bi | −107.98 (8) |
Se6A—Nb2A—Nb3A—Se2Bi | 153.18 (11) | Se2Ai—Nb1A—Se3A—Nb3A | −100.14 (13) |
Se6Aiii—Nb2A—Nb3A—Se2Bi | −27.16 (16) | Se2A—Nb1A—Se3A—Nb3A | 49.40 (7) |
Se5Aiii—Nb2A—Nb3A—Se2Bi | −93.61 (13) | Se2Bi—Nb1A—Se3A—Nb3A | −72.01 (8) |
Se5A—Nb2A—Nb3A—Se2Bi | 86.15 (13) | Se2B—Nb1A—Se3A—Nb3A | 141.83 (8) |
Se4A—Nb2A—Nb3A—Se2Bi | 134.54 (13) | Se3B—Nb1A—Se3A—Nb3A | 96.0 (4) |
Se4B—Nb2A—Nb3A—Se2Bi | −45.26 (11) | Se3Bi—Nb1A—Se3A—Nb3A | −0.30 (8) |
Nb2Aiii—Nb2A—Nb3A—Se2Bi | −66 (18) | Se3Ai—Nb1A—Se3A—Nb3A | −165.22 (10) |
Se1B—Nb2A—Nb3A—Nb1A | −137 (16) | Nb3Ai—Nb1A—Se3A—Nb3A | −179.99 (2) |
Se1A—Nb2A—Nb3A—Nb1A | 42 (16) | Se2A—Nb1A—Se3B—Se2Ai | −146.06 (9) |
Se6A—Nb2A—Nb3A—Nb1A | −7 (16) | Se2Bi—Nb1A—Se3B—Se2Ai | −27.97 (14) |
Se6Aiii—Nb2A—Nb3A—Nb1A | 172 (100) | Se2B—Nb1A—Se3B—Se2Ai | 121.50 (9) |
Se5Aiii—Nb2A—Nb3A—Nb1A | 106 (16) | Se3Bi—Nb1A—Se3B—Se2Ai | −93.00 (9) |
Se5A—Nb2A—Nb3A—Nb1A | −74 (16) | Se3A—Nb1A—Se3B—Se2Ai | 167.4 (4) |
Se4A—Nb2A—Nb3A—Nb1A | −26 (16) | Se3Ai—Nb1A—Se3B—Se2Ai | 71.96 (8) |
Se4B—Nb2A—Nb3A—Nb1A | 154 (16) | Nb3A—Nb1A—Se3B—Se2Ai | −108.35 (9) |
Nb2Aiii—Nb2A—Nb3A—Nb1A | 133 (19) | Nb3Ai—Nb1A—Se3B—Se2Ai | 71.66 (8) |
Se2D—Nb1C—Nb3C—Se3D | −112.81 (11) | Se2Ai—Nb1A—Se3B—Nb3Ai | −71.66 (8) |
Se2Dii—Nb1C—Nb3C—Se3D | −48.05 (10) | Se2A—Nb1A—Se3B—Nb3Ai | 142.28 (8) |
Se2Cii—Nb1C—Nb3C—Se3D | 131.94 (12) | Se2Bi—Nb1A—Se3B—Nb3Ai | −99.63 (14) |
Se2C—Nb1C—Nb3C—Se3D | 67.02 (9) | Se2B—Nb1A—Se3B—Nb3Ai | 49.84 (7) |
Se3Dii—Nb1C—Nb3C—Se3D | −161.15 (19) | Se3Bi—Nb1A—Se3B—Nb3Ai | −164.66 (10) |
Se3C—Nb1C—Nb3C—Se3D | −179.82 (12) | Se3A—Nb1A—Se3B—Nb3Ai | 95.8 (4) |
Se3Cii—Nb1C—Nb3C—Se3D | 19.06 (12) | Se3Ai—Nb1A—Se3B—Nb3Ai | 0.29 (8) |
Nb3Cii—Nb1C—Nb3C—Se3D | 99.52 (19) | Nb3A—Nb1A—Se3B—Nb3Ai | 179.99 (2) |
Se2D—Nb1C—Nb3C—Se4D | −45.16 (10) | Nb1C—Se2D—Se3C—Nb3C | 83.19 (6) |
Se2Dii—Nb1C—Nb3C—Se4D | 19.60 (13) | Nb3C—Se2D—Se3C—Nb1C | −83.19 (6) |
Se2Cii—Nb1C—Nb3C—Se4D | −160.41 (11) | Se3D—Nb3C—Se3C—Se2D | −65.40 (10) |
Se2C—Nb1C—Nb3C—Se4D | 134.67 (12) | Se4D—Nb3C—Se3C—Se2D | 46.35 (11) |
Se3Dii—Nb1C—Nb3C—Se4D | −93.49 (15) | Se4C—Nb3C—Se3C—Se2D | 163.20 (9) |
Se3D—Nb1C—Nb3C—Se4D | 67.65 (11) | Se1C—Nb3C—Se3C—Se2D | −174.82 (14) |
Se3C—Nb1C—Nb3C—Se4D | −112.17 (12) | Se2C—Nb3C—Se3C—Se2D | −112.23 (9) |
Se3Cii—Nb1C—Nb3C—Se4D | 86.71 (16) | Se1D—Nb3C—Se3C—Se2D | 81.60 (9) |
Nb3Cii—Nb1C—Nb3C—Se4D | 167.17 (15) | Nb1C—Nb3C—Se3C—Se2D | −65.55 (9) |
Se2D—Nb1C—Nb3C—Se3C | 67.01 (9) | Nb2C—Nb3C—Se3C—Se2D | 114.43 (10) |
Se2Dii—Nb1C—Nb3C—Se3C | 131.77 (12) | Se3D—Nb3C—Se3C—Nb1C | 0.15 (10) |
Se2Cii—Nb1C—Nb3C—Se3C | −48.24 (10) | Se4D—Nb3C—Se3C—Nb1C | 111.91 (11) |
Se2C—Nb1C—Nb3C—Se3C | −113.16 (11) | Se4C—Nb3C—Se3C—Nb1C | −131.25 (9) |
Se3Dii—Nb1C—Nb3C—Se3C | 18.68 (13) | Se1C—Nb3C—Se3C—Nb1C | −109.27 (15) |
Se3D—Nb1C—Nb3C—Se3C | 179.82 (12) | Se2D—Nb3C—Se3C—Nb1C | 65.55 (9) |
Se3Cii—Nb1C—Nb3C—Se3C | −161.12 (18) | Se2C—Nb3C—Se3C—Nb1C | −46.67 (8) |
Nb3Cii—Nb1C—Nb3C—Se3C | −80.66 (15) | Se1D—Nb3C—Se3C—Nb1C | 147.15 (9) |
Se2D—Nb1C—Nb3C—Se4C | 134.57 (12) | Nb2C—Nb3C—Se3C—Nb1C | 179.98 (10) |
Se2Dii—Nb1C—Nb3C—Se4C | −160.66 (11) | Se2Dii—Nb1C—Se3C—Se2D | −28.52 (15) |
Se2Cii—Nb1C—Nb3C—Se4C | 19.33 (13) | Se2Cii—Nb1C—Se3C—Se2D | −146.29 (9) |
Se2C—Nb1C—Nb3C—Se4C | −45.60 (10) | Se2C—Nb1C—Se3C—Se2D | 121.26 (8) |
Se3Dii—Nb1C—Nb3C—Se4C | 86.24 (16) | Se3Dii—Nb1C—Se3C—Se2D | −93.35 (9) |
Se3D—Nb1C—Nb3C—Se4C | −112.61 (12) | Se3D—Nb1C—Se3C—Se2D | 71.67 (10) |
Se3C—Nb1C—Nb3C—Se4C | 67.56 (11) | Se3Cii—Nb1C—Se3C—Se2D | 167.53 (6) |
Se3Cii—Nb1C—Nb3C—Se4C | −93.56 (14) | Nb3Cii—Nb1C—Se3C—Se2D | −108.50 (13) |
Nb3Cii—Nb1C—Nb3C—Se4C | −13.09 (18) | Nb3C—Nb1C—Se3C—Se2D | 71.81 (8) |
Se2D—Nb1C—Nb3C—Se1C | −156.90 (13) | Se2D—Nb1C—Se3C—Nb3C | −71.81 (8) |
Se2Dii—Nb1C—Nb3C—Se1C | −92.14 (14) | Se2Dii—Nb1C—Se3C—Nb3C | −100.33 (11) |
Se2Cii—Nb1C—Nb3C—Se1C | 87.85 (12) | Se2Cii—Nb1C—Se3C—Nb3C | 141.90 (9) |
Se2C—Nb1C—Nb3C—Se1C | 22.93 (11) | Se2C—Nb1C—Se3C—Nb3C | 49.45 (8) |
Se3Dii—Nb1C—Nb3C—Se1C | 154.77 (13) | Se3Dii—Nb1C—Se3C—Nb3C | −165.16 (10) |
Se3D—Nb1C—Nb3C—Se1C | −44.08 (12) | Se3D—Nb1C—Se3C—Nb3C | −0.14 (10) |
Se3C—Nb1C—Nb3C—Se1C | 136.09 (13) | Se3Cii—Nb1C—Se3C—Nb3C | 95.73 (6) |
Se3Cii—Nb1C—Nb3C—Se1C | −25.03 (19) | Nb3Cii—Nb1C—Se3C—Nb3C | 179.70 (14) |
Nb3Cii—Nb1C—Nb3C—Se1C | 55.4 (2) | Nb1C—Se2C—Se3D—Nb3C | 83.17 (6) |
Se2Dii—Nb1C—Nb3C—Se2D | 64.76 (14) | Nb3C—Se2C—Se3D—Nb1C | −83.17 (6) |
Se2Cii—Nb1C—Nb3C—Se2D | −115.25 (9) | Se4D—Nb3C—Se3D—Se2C | 163.19 (9) |
Se2C—Nb1C—Nb3C—Se2D | 179.83 (10) | Se3C—Nb3C—Se3D—Se2C | −65.83 (10) |
Se3Dii—Nb1C—Nb3C—Se2D | −48.33 (13) | Se4C—Nb3C—Se3D—Se2C | 46.15 (11) |
Se3D—Nb1C—Nb3C—Se2D | 112.81 (11) | Se1C—Nb3C—Se3D—Se2C | 81.28 (9) |
Se3C—Nb1C—Nb3C—Se2D | −67.01 (9) | Se2D—Nb3C—Se3D—Se2C | −112.47 (8) |
Se3Cii—Nb1C—Nb3C—Se2D | 131.87 (15) | Se1D—Nb3C—Se3D—Se2C | −175.11 (14) |
Nb3Cii—Nb1C—Nb3C—Se2D | −147.67 (13) | Nb1C—Nb3C—Se3D—Se2C | −65.67 (9) |
Se2D—Nb1C—Nb3C—Se2C | −179.83 (10) | Nb2C—Nb3C—Se3D—Se2C | 114.34 (10) |
Se2Dii—Nb1C—Nb3C—Se2C | −115.07 (10) | Se4D—Nb3C—Se3D—Nb1C | −131.13 (9) |
Se2Cii—Nb1C—Nb3C—Se2C | 64.92 (14) | Se3C—Nb3C—Se3D—Nb1C | −0.15 (10) |
Se3Dii—Nb1C—Nb3C—Se2C | 131.84 (15) | Se4C—Nb3C—Se3D—Nb1C | 111.83 (11) |
Se3D—Nb1C—Nb3C—Se2C | −67.02 (9) | Se1C—Nb3C—Se3D—Nb1C | 146.95 (9) |
Se3C—Nb1C—Nb3C—Se2C | 113.16 (11) | Se2D—Nb3C—Se3D—Nb1C | −46.80 (8) |
Se3Cii—Nb1C—Nb3C—Se2C | −47.96 (13) | Se2C—Nb3C—Se3D—Nb1C | 65.67 (9) |
Nb3Cii—Nb1C—Nb3C—Se2C | 32.50 (18) | Se1D—Nb3C—Se3D—Nb1C | −109.44 (15) |
Se2D—Nb1C—Nb3C—Se1D | 23.13 (11) | Nb2C—Nb3C—Se3D—Nb1C | −179.98 (10) |
Se2Dii—Nb1C—Nb3C—Se1D | 87.90 (11) | Se2D—Nb1C—Se3D—Se2C | 121.54 (8) |
Se2Cii—Nb1C—Nb3C—Se1D | −92.11 (14) | Se2Dii—Nb1C—Se3D—Se2C | −145.75 (9) |
Se2C—Nb1C—Nb3C—Se1D | −157.04 (13) | Se2Cii—Nb1C—Se3D—Se2C | −27.51 (16) |
Se3Dii—Nb1C—Nb3C—Se1D | −25.20 (19) | Se3Dii—Nb1C—Se3D—Se2C | 167.97 (7) |
Se3D—Nb1C—Nb3C—Se1D | 135.95 (13) | Se3C—Nb1C—Se3D—Se2C | 72.08 (10) |
Se3C—Nb1C—Nb3C—Se1D | −43.88 (12) | Se3Cii—Nb1C—Se3D—Se2C | −92.89 (9) |
Se3Cii—Nb1C—Nb3C—Se1D | 155.00 (12) | Nb3Cii—Nb1C—Se3D—Se2C | −107.76 (13) |
Nb3Cii—Nb1C—Nb3C—Se1D | −124.53 (18) | Nb3C—Nb1C—Se3D—Se2C | 71.94 (8) |
Se2D—Nb1C—Nb3C—Nb2C | −92 (100) | Se2D—Nb1C—Se3D—Nb3C | 49.60 (8) |
Se2Dii—Nb1C—Nb3C—Nb2C | −27 (100) | Se2Dii—Nb1C—Se3D—Nb3C | 142.31 (9) |
Se2Cii—Nb1C—Nb3C—Nb2C | 153 (100) | Se2Cii—Nb1C—Se3D—Nb3C | −99.45 (11) |
Se2C—Nb1C—Nb3C—Nb2C | 88 (100) | Se2C—Nb1C—Se3D—Nb3C | −71.94 (8) |
Se3Dii—Nb1C—Nb3C—Nb2C | −140 (100) | Se3Dii—Nb1C—Se3D—Nb3C | 96.04 (6) |
Se3D—Nb1C—Nb3C—Nb2C | 21 (100) | Se3C—Nb1C—Se3D—Nb3C | 0.14 (10) |
Se3C—Nb1C—Nb3C—Nb2C | −159 (100) | Se3Cii—Nb1C—Se3D—Nb3C | −164.83 (10) |
Se3Cii—Nb1C—Nb3C—Nb2C | 40 (100) | Nb3Cii—Nb1C—Se3D—Nb3C | −179.70 (14) |
Nb3Cii—Nb1C—Nb3C—Nb2C | 120 (100) | Nb2A—Se1A—Se4A—Nb3A | 85.29 (7) |
Se1C—Nb2C—Nb3C—Se3D | −44.12 (11) | Nb3A—Se1A—Se4A—Nb2A | −85.29 (7) |
Se1D—Nb2C—Nb3C—Se3D | 135.97 (13) | Se3Bi—Nb3A—Se4A—Se1A | 45.69 (11) |
Se6C—Nb2C—Nb3C—Se3D | −94.14 (13) | Se3A—Nb3A—Se4A—Se1A | 164.43 (9) |
Se6Civ—Nb2C—Nb3C—Se3D | 85.81 (13) | Se4B—Nb3A—Se4A—Se1A | −65.00 (10) |
Se5Civ—Nb2C—Nb3C—Se3D | 19.13 (15) | Se1B—Nb3A—Se4A—Se1A | −111.90 (8) |
Se5C—Nb2C—Nb3C—Se3D | −160.98 (11) | Se2A—Nb3A—Se4A—Se1A | 80.74 (8) |
Se4C—Nb2C—Nb3C—Se3D | −112.64 (12) | Se2Bi—Nb3A—Se4A—Se1A | −172.84 (14) |
Se4D—Nb2C—Nb3C—Se3D | 67.66 (11) | Nb1A—Nb3A—Se4A—Se1A | 114.99 (11) |
Nb2Civ—Nb2C—Nb3C—Se3D | 69 (59) | Nb2A—Nb3A—Se4A—Se1A | −64.84 (8) |
Se1C—Nb2C—Nb3C—Se4D | −111.78 (10) | Se3Bi—Nb3A—Se4A—Nb2A | 110.53 (10) |
Se1D—Nb2C—Nb3C—Se4D | 68.31 (9) | Se3A—Nb3A—Se4A—Nb2A | −130.73 (8) |
Se6C—Nb2C—Nb3C—Se4D | −161.80 (12) | Se4B—Nb3A—Se4A—Nb2A | −0.17 (10) |
Se6Civ—Nb2C—Nb3C—Se4D | 18.15 (10) | Se1B—Nb3A—Se4A—Nb2A | −47.06 (7) |
Se5Civ—Nb2C—Nb3C—Se4D | −48.53 (11) | Se2A—Nb3A—Se4A—Nb2A | 145.58 (8) |
Se5C—Nb2C—Nb3C—Se4D | 131.36 (12) | Se1A—Nb3A—Se4A—Nb2A | 64.84 (8) |
Se4C—Nb2C—Nb3C—Se4D | 179.70 (10) | Se2Bi—Nb3A—Se4A—Nb2A | −108.00 (14) |
Nb2Civ—Nb2C—Nb3C—Se4D | 1 (59) | Nb1A—Nb3A—Se4A—Nb2A | 179.83 (10) |
Se1C—Nb2C—Nb3C—Se3C | 136.07 (13) | Se1B—Nb2A—Se4A—Se1A | 120.44 (9) |
Se1D—Nb2C—Nb3C—Se3C | −43.84 (11) | Se6A—Nb2A—Se4A—Se1A | −94.14 (9) |
Se6C—Nb2C—Nb3C—Se3C | 86.05 (13) | Se6Aiii—Nb2A—Se4A—Se1A | 156.5 (3) |
Se6Civ—Nb2C—Nb3C—Se3C | −93.99 (13) | Se5Aiii—Nb2A—Se4A—Se1A | −30.21 (14) |
Se5Civ—Nb2C—Nb3C—Se3C | −160.67 (11) | Se5A—Nb2A—Se4A—Se1A | −146.16 (9) |
Se5C—Nb2C—Nb3C—Se3C | 19.21 (16) | Se4B—Nb2A—Se4A—Se1A | 70.86 (9) |
Se4C—Nb2C—Nb3C—Se3C | 67.55 (11) | Nb2Aiii—Nb2A—Se4A—Se1A | −109.13 (14) |
Se4D—Nb2C—Nb3C—Se3C | −112.14 (12) | Nb3A—Nb2A—Se4A—Se1A | 70.71 (8) |
Nb2Civ—Nb2C—Nb3C—Se3C | −111 (59) | Se1B—Nb2A—Se4A—Nb3A | 49.74 (8) |
Se1C—Nb2C—Nb3C—Se4C | 68.52 (10) | Se1A—Nb2A—Se4A—Nb3A | −70.71 (8) |
Se1D—Nb2C—Nb3C—Se4C | −111.39 (10) | Se6A—Nb2A—Se4A—Nb3A | −164.84 (9) |
Se6C—Nb2C—Nb3C—Se4C | 18.50 (10) | Se6Aiii—Nb2A—Se4A—Nb3A | 85.8 (3) |
Se6Civ—Nb2C—Nb3C—Se4C | −161.54 (11) | Se5Aiii—Nb2A—Se4A—Nb3A | −100.92 (14) |
Se5Civ—Nb2C—Nb3C—Se4C | 131.77 (12) | Se5A—Nb2A—Se4A—Nb3A | 143.13 (9) |
Se5C—Nb2C—Nb3C—Se4C | −48.34 (11) | Se4B—Nb2A—Se4A—Nb3A | 0.15 (9) |
Se4D—Nb2C—Nb3C—Se4C | −179.70 (10) | Nb2Aiii—Nb2A—Se4A—Nb3A | −179.84 (13) |
Nb2Civ—Nb2C—Nb3C—Se4C | −179 (100) | Nb2A—Se1B—Se4B—Nb3A | 85.24 (7) |
Se1D—Nb2C—Nb3C—Se1C | −179.91 (11) | Nb3A—Se1B—Se4B—Nb2A | −85.24 (7) |
Se6C—Nb2C—Nb3C—Se1C | −50.02 (11) | Se3Bi—Nb3A—Se4B—Se1B | 164.66 (9) |
Se6Civ—Nb2C—Nb3C—Se1C | 129.94 (12) | Se3A—Nb3A—Se4B—Se1B | 45.94 (11) |
Se5Civ—Nb2C—Nb3C—Se1C | 63.26 (11) | Se4A—Nb3A—Se4B—Se1B | −64.55 (10) |
Se5C—Nb2C—Nb3C—Se1C | −116.86 (13) | Se2A—Nb3A—Se4B—Se1B | −171.94 (14) |
Se4C—Nb2C—Nb3C—Se1C | −68.52 (10) | Se1A—Nb3A—Se4B—Se1B | −111.66 (8) |
Se4D—Nb2C—Nb3C—Se1C | 111.78 (10) | Se2Bi—Nb3A—Se4B—Se1B | 81.30 (9) |
Nb2Civ—Nb2C—Nb3C—Se1C | 113 (59) | Nb1A—Nb3A—Se4B—Se1B | 115.45 (11) |
Se1C—Nb2C—Nb3C—Se2D | −156.90 (12) | Nb2A—Nb3A—Se4B—Se1B | −64.72 (8) |
Se1D—Nb2C—Nb3C—Se2D | 23.19 (11) | Se3Bi—Nb3A—Se4B—Nb2A | −130.63 (8) |
Se6C—Nb2C—Nb3C—Se2D | 153.09 (10) | Se3A—Nb3A—Se4B—Nb2A | 110.66 (10) |
Se6Civ—Nb2C—Nb3C—Se2D | −26.96 (14) | Se4A—Nb3A—Se4B—Nb2A | 0.16 (10) |
Se5Civ—Nb2C—Nb3C—Se2D | −93.64 (13) | Se1B—Nb3A—Se4B—Nb2A | 64.72 (8) |
Se5C—Nb2C—Nb3C—Se2D | 86.24 (14) | Se2A—Nb3A—Se4B—Nb2A | −107.22 (14) |
Se4C—Nb2C—Nb3C—Se2D | 134.58 (12) | Se1A—Nb3A—Se4B—Nb2A | −46.94 (7) |
Se4D—Nb2C—Nb3C—Se2D | −45.11 (11) | Se2Bi—Nb3A—Se4B—Nb2A | 146.01 (8) |
Nb2Civ—Nb2C—Nb3C—Se2D | −44 (59) | Nb1A—Nb3A—Se4B—Nb2A | −179.84 (10) |
Se1C—Nb2C—Nb3C—Se2C | 22.87 (11) | Se1A—Nb2A—Se4B—Se1B | 120.39 (9) |
Se1D—Nb2C—Nb3C—Se2C | −157.04 (12) | Se6A—Nb2A—Se4B—Se1B | 157.6 (3) |
Se6C—Nb2C—Nb3C—Se2C | −27.15 (14) | Se6Aiii—Nb2A—Se4B—Se1B | −94.44 (9) |
Se6Civ—Nb2C—Nb3C—Se2C | 152.81 (11) | Se5Aiii—Nb2A—Se4B—Se1B | −146.48 (9) |
Se5Civ—Nb2C—Nb3C—Se2C | 86.13 (13) | Se5A—Nb2A—Se4B—Se1B | −31.31 (14) |
Se5C—Nb2C—Nb3C—Se2C | −93.99 (13) | Se4A—Nb2A—Se4B—Se1B | 70.59 (9) |
Se4C—Nb2C—Nb3C—Se2C | −45.65 (11) | Nb2Aiii—Nb2A—Se4B—Se1B | −109.42 (14) |
Se4D—Nb2C—Nb3C—Se2C | 134.66 (12) | Nb3A—Nb2A—Se4B—Se1B | 70.75 (8) |
Nb2Civ—Nb2C—Nb3C—Se2C | 136 (59) | Se1B—Nb2A—Se4B—Nb3A | −70.75 (8) |
Se1C—Nb2C—Nb3C—Se1D | 179.91 (11) | Se1A—Nb2A—Se4B—Nb3A | 49.65 (8) |
Se6C—Nb2C—Nb3C—Se1D | 129.89 (12) | Se6A—Nb2A—Se4B—Nb3A | 86.8 (3) |
Se6Civ—Nb2C—Nb3C—Se1D | −50.15 (11) | Se6Aiii—Nb2A—Se4B—Nb3A | −165.18 (9) |
Se5Civ—Nb2C—Nb3C—Se1D | −116.83 (12) | Se5Aiii—Nb2A—Se4B—Nb3A | 142.77 (9) |
Se5C—Nb2C—Nb3C—Se1D | 63.05 (11) | Se5A—Nb2A—Se4B—Nb3A | −102.06 (13) |
Se4C—Nb2C—Nb3C—Se1D | 111.39 (10) | Se4A—Nb2A—Se4B—Nb3A | −0.15 (9) |
Se4D—Nb2C—Nb3C—Se1D | −68.31 (9) | Nb2Aiii—Nb2A—Se4B—Nb3A | 179.84 (13) |
Nb2Civ—Nb2C—Nb3C—Se1D | −67 (59) | Nb2C—Se1C—Se4C—Nb3C | 85.44 (8) |
Se1C—Nb2C—Nb3C—Nb1C | −65 (100) | Nb3C—Se1C—Se4C—Nb2C | −85.44 (8) |
Se1D—Nb2C—Nb3C—Nb1C | 115 (100) | Se3D—Nb3C—Se4C—Se1C | 45.59 (11) |
Se6C—Nb2C—Nb3C—Nb1C | −115 (100) | Se4D—Nb3C—Se4C—Se1C | −65.13 (10) |
Se6Civ—Nb2C—Nb3C—Nb1C | 65 (100) | Se3C—Nb3C—Se4C—Se1C | 164.48 (9) |
Se5Civ—Nb2C—Nb3C—Nb1C | −2 (100) | Se2D—Nb3C—Se4C—Se1C | −172.49 (15) |
Se5C—Nb2C—Nb3C—Nb1C | 178 (100) | Se2C—Nb3C—Se4C—Se1C | 80.73 (8) |
Se4C—Nb2C—Nb3C—Nb1C | −133 (100) | Se1D—Nb3C—Se4C—Se1C | −111.93 (8) |
Se4D—Nb2C—Nb3C—Nb1C | 47 (100) | Nb1C—Nb3C—Se4C—Se1C | 115.10 (9) |
Nb2Civ—Nb2C—Nb3C—Nb1C | 48 (100) | Nb2C—Nb3C—Se4C—Se1C | −64.87 (7) |
Se1B—Nb2A—Se1A—Se4A | −64.31 (9) | Se3D—Nb3C—Se4C—Nb2C | 110.46 (10) |
Se6A—Nb2A—Se1A—Se4A | 77.81 (8) | Se4D—Nb3C—Se4C—Nb2C | −0.26 (9) |
Se6Aiii—Nb2A—Se1A—Se4A | −170.98 (13) | Se3C—Nb3C—Se4C—Nb2C | −130.65 (8) |
Se5Aiii—Nb2A—Se1A—Se4A | 161.99 (9) | Se1C—Nb3C—Se4C—Nb2C | 64.87 (7) |
Se5A—Nb2A—Se1A—Se4A | 46.61 (12) | Se2D—Nb3C—Se4C—Nb2C | −107.62 (14) |
Se4B—Nb2A—Se1A—Se4A | −111.02 (8) | Se2C—Nb3C—Se4C—Nb2C | 145.60 (8) |
Nb2Aiii—Nb2A—Se1A—Se4A | 116.07 (12) | Se1D—Nb3C—Se4C—Nb2C | −47.06 (7) |
Nb3A—Nb2A—Se1A—Se4A | −64.37 (7) | Nb1C—Nb3C—Se4C—Nb2C | 179.97 (8) |
Se1B—Nb2A—Se1A—Nb3A | 0.06 (9) | Se1D—Nb2C—Se4C—Se1C | 120.31 (9) |
Se6A—Nb2A—Se1A—Nb3A | 142.18 (8) | Se6C—Nb2C—Se4C—Se1C | −94.50 (9) |
Se6Aiii—Nb2A—Se1A—Nb3A | −106.60 (13) | Se6Civ—Nb2C—Se4C—Se1C | 156.5 (3) |
Se5Aiii—Nb2A—Se1A—Nb3A | −133.64 (8) | Se5Civ—Nb2C—Se4C—Se1C | −30.79 (15) |
Se5A—Nb2A—Se1A—Nb3A | 110.98 (11) | Se5C—Nb2C—Se4C—Se1C | −146.57 (9) |
Se4A—Nb2A—Se1A—Nb3A | 64.37 (7) | Se4D—Nb2C—Se4C—Se1C | 70.66 (9) |
Se4B—Nb2A—Se1A—Nb3A | −46.65 (7) | Nb2Civ—Nb2C—Se4C—Se1C | −109.58 (13) |
Nb2Aiii—Nb2A—Se1A—Nb3A | −179.56 (11) | Nb3C—Nb2C—Se4C—Se1C | 70.42 (8) |
Se3Bi—Nb3A—Se1A—Se4A | −144.56 (9) | Se1C—Nb2C—Se4C—Nb3C | −70.42 (8) |
Se3A—Nb3A—Se1A—Se4A | −27.71 (16) | Se1D—Nb2C—Se4C—Nb3C | 49.88 (7) |
Se4B—Nb3A—Se1A—Se4A | 119.92 (9) | Se6C—Nb2C—Se4C—Nb3C | −164.93 (8) |
Se1B—Nb3A—Se1A—Se4A | 70.25 (9) | Se6Civ—Nb2C—Se4C—Nb3C | 86.1 (3) |
Se2A—Nb3A—Se1A—Se4A | −91.34 (8) | Se5Civ—Nb2C—Se4C—Nb3C | −101.22 (14) |
Se2Bi—Nb3A—Se1A—Se4A | 166.3 (3) | Se5C—Nb2C—Se4C—Nb3C | 143.01 (8) |
Nb1A—Nb3A—Se1A—Se4A | −109.43 (10) | Se4D—Nb2C—Se4C—Nb3C | 0.24 (8) |
Nb2A—Nb3A—Se1A—Se4A | 70.30 (8) | Nb2Civ—Nb2C—Se4C—Nb3C | 180.00 (11) |
Se3Bi—Nb3A—Se1A—Nb2A | 145.14 (8) | Nb2C—Se1D—Se4D—Nb3C | 85.24 (8) |
Se3A—Nb3A—Se1A—Nb2A | −98.01 (15) | Nb3C—Se1D—Se4D—Nb2C | −85.24 (8) |
Se4B—Nb3A—Se1A—Nb2A | 49.62 (7) | Se3D—Nb3C—Se4D—Se1D | 164.61 (9) |
Se4A—Nb3A—Se1A—Nb2A | −70.30 (8) | Se3C—Nb3C—Se4D—Se1D | 45.89 (11) |
Se1B—Nb3A—Se1A—Nb2A | −0.05 (8) | Se4C—Nb3C—Se4D—Se1D | −64.55 (10) |
Se2A—Nb3A—Se1A—Nb2A | −161.64 (8) | Se1C—Nb3C—Se4D—Se1D | −111.74 (9) |
Se2Bi—Nb3A—Se1A—Nb2A | 96.0 (3) | Se2D—Nb3C—Se4D—Se1D | 81.18 (8) |
Nb1A—Nb3A—Se1A—Nb2A | −179.74 (9) | Se2C—Nb3C—Se4D—Se1D | −172.33 (15) |
Se1A—Nb2A—Se1B—Se4B | −64.42 (9) | Nb1C—Nb3C—Se4D—Se1D | 115.22 (9) |
Se6A—Nb2A—Se1B—Se4B | −171.30 (12) | Nb2C—Nb3C—Se4D—Se1D | −64.81 (7) |
Se6Aiii—Nb2A—Se1B—Se4B | 77.37 (8) | Se3D—Nb3C—Se4D—Nb2C | −130.58 (8) |
Se5Aiii—Nb2A—Se1B—Se4B | 45.79 (12) | Se3C—Nb3C—Se4D—Nb2C | 110.70 (10) |
Se5A—Nb2A—Se1B—Se4B | 161.34 (9) | Se4C—Nb3C—Se4D—Nb2C | 0.26 (9) |
Se4A—Nb2A—Se1B—Se4B | −111.21 (8) | Se1C—Nb3C—Se4D—Nb2C | −46.93 (7) |
Nb2Aiii—Nb2A—Se1B—Se4B | 115.20 (12) | Se2D—Nb3C—Se4D—Nb2C | 145.99 (8) |
Nb3A—Nb2A—Se1B—Se4B | −64.36 (7) | Se2C—Nb3C—Se4D—Nb2C | −107.52 (15) |
Se1A—Nb2A—Se1B—Nb3A | −0.06 (9) | Se1D—Nb3C—Se4D—Nb2C | 64.81 (7) |
Se6A—Nb2A—Se1B—Nb3A | −106.94 (12) | Nb1C—Nb3C—Se4D—Nb2C | −179.97 (8) |
Se6Aiii—Nb2A—Se1B—Nb3A | 141.73 (8) | Se1C—Nb2C—Se4D—Se1D | 120.41 (9) |
Se5Aiii—Nb2A—Se1B—Nb3A | 110.15 (11) | Se6C—Nb2C—Se4D—Se1D | 157.1 (4) |
Se5A—Nb2A—Se1B—Nb3A | −134.30 (8) | Se6Civ—Nb2C—Se4D—Se1D | −94.17 (9) |
Se4A—Nb2A—Se1B—Nb3A | −46.85 (7) | Se5Civ—Nb2C—Se4D—Se1D | −146.24 (9) |
Se4B—Nb2A—Se1B—Nb3A | 64.36 (7) | Se5C—Nb2C—Se4D—Se1D | −30.60 (14) |
Nb2Aiii—Nb2A—Se1B—Nb3A | 179.56 (11) | Se4C—Nb2C—Se4D—Se1D | 70.76 (9) |
Se3Bi—Nb3A—Se1B—Se4B | −27.37 (16) | Nb2Civ—Nb2C—Se4D—Se1D | −109.00 (13) |
Se3A—Nb3A—Se1B—Se4B | −144.29 (9) | Nb3C—Nb2C—Se4D—Se1D | 71.00 (8) |
Se4A—Nb3A—Se1B—Se4B | 120.22 (9) | Se1C—Nb2C—Se4D—Nb3C | 49.41 (7) |
Se2A—Nb3A—Se1B—Se4B | 164.7 (3) | Se1D—Nb2C—Se4D—Nb3C | −71.00 (8) |
Se1A—Nb3A—Se1B—Se4B | 70.64 (9) | Se6C—Nb2C—Se4D—Nb3C | 86.1 (4) |
Se2Bi—Nb3A—Se1B—Se4B | −91.21 (9) | Se6Civ—Nb2C—Se4D—Nb3C | −165.17 (8) |
Nb1A—Nb3A—Se1B—Se4B | −109.68 (11) | Se5Civ—Nb2C—Se4D—Nb3C | 142.76 (8) |
Nb2A—Nb3A—Se1B—Se4B | 70.58 (8) | Se5C—Nb2C—Se4D—Nb3C | −101.60 (14) |
Se3Bi—Nb3A—Se1B—Nb2A | −97.95 (15) | Se4C—Nb2C—Se4D—Nb3C | −0.24 (8) |
Se3A—Nb3A—Se1B—Nb2A | 145.13 (8) | Nb2Civ—Nb2C—Se4D—Nb3C | 180.00 (11) |
Se4B—Nb3A—Se1B—Nb2A | −70.58 (8) | Se1B—Nb2A—Se5A—Se6A | 158.23 (9) |
Se4A—Nb3A—Se1B—Nb2A | 49.63 (7) | Se1A—Nb2A—Se5A—Se6A | 40.65 (12) |
Se2A—Nb3A—Se1B—Nb2A | 94.1 (3) | Se6Aiii—Nb2A—Se5A—Se6A | −116.09 (8) |
Se1A—Nb3A—Se1B—Nb2A | 0.05 (8) | Se5Aiii—Nb2A—Se5A—Se6A | −68.42 (8) |
Se2Bi—Nb3A—Se1B—Nb2A | −161.79 (8) | Se4A—Nb2A—Se5A—Se6A | 76.28 (8) |
Nb1A—Nb3A—Se1B—Nb2A | 179.73 (9) | Se4B—Nb2A—Se5A—Se6A | −177.18 (13) |
Se1D—Nb2C—Se1C—Se4C | −64.44 (10) | Nb2Aiii—Nb2A—Se5A—Se6A | −68.42 (8) |
Se6C—Nb2C—Se1C—Se4C | 77.53 (9) | Nb3A—Nb2A—Se5A—Se6A | 111.79 (10) |
Se6Civ—Nb2C—Se1C—Se4C | −170.90 (13) | Se1B—Nb2A—Se5A—Nb2Aiii | −133.35 (9) |
Se5Civ—Nb2C—Se1C—Se4C | 161.67 (9) | Se1A—Nb2A—Se5A—Nb2Aiii | 109.07 (12) |
Se5C—Nb2C—Se1C—Se4C | 45.94 (11) | Se6A—Nb2A—Se5A—Nb2Aiii | 68.42 (8) |
Se4D—Nb2C—Se1C—Se4C | −111.11 (8) | Se6Aiii—Nb2A—Se5A—Nb2Aiii | −47.67 (6) |
Nb2Civ—Nb2C—Se1C—Se4C | 115.60 (13) | Se5Aiii—Nb2A—Se5A—Nb2Aiii | 0.0 |
Nb3C—Nb2C—Se1C—Se4C | −64.51 (8) | Se4A—Nb2A—Se5A—Nb2Aiii | 144.70 (10) |
Se1D—Nb2C—Se1C—Nb3C | 0.08 (10) | Se4B—Nb2A—Se5A—Nb2Aiii | −108.76 (14) |
Se6C—Nb2C—Se1C—Nb3C | 142.05 (8) | Nb3A—Nb2A—Se5A—Nb2Aiii | −179.79 (11) |
Se6Civ—Nb2C—Se1C—Nb3C | −106.38 (13) | Se1C—Nb2C—Se5C—Se6C | 41.23 (11) |
Se5Civ—Nb2C—Se1C—Nb3C | −133.82 (8) | Se1D—Nb2C—Se5C—Se6C | 158.38 (10) |
Se5C—Nb2C—Se1C—Nb3C | 110.45 (10) | Se6Civ—Nb2C—Se5C—Se6C | −116.03 (8) |
Se4C—Nb2C—Se1C—Nb3C | 64.51 (8) | Se5Civ—Nb2C—Se5C—Se6C | −68.28 (8) |
Se4D—Nb2C—Se1C—Nb3C | −46.59 (7) | Se4C—Nb2C—Se5C—Se6C | 76.35 (9) |
Nb2Civ—Nb2C—Se1C—Nb3C | −179.88 (12) | Se4D—Nb2C—Se5C—Se6C | −177.57 (14) |
Se3D—Nb3C—Se1C—Se4C | −144.65 (10) | Nb2Civ—Nb2C—Se5C—Se6C | −68.28 (8) |
Se4D—Nb3C—Se1C—Se4C | 119.72 (9) | Nb3C—Nb2C—Se5C—Se6C | 111.82 (11) |
Se3C—Nb3C—Se1C—Se4C | −27.74 (15) | Se1C—Nb2C—Se5C—Nb2Civ | 109.51 (11) |
Se2D—Nb3C—Se1C—Se4C | 165.7 (3) | Se1D—Nb2C—Se5C—Nb2Civ | −133.34 (10) |
Se2C—Nb3C—Se1C—Se4C | −91.61 (9) | Se6C—Nb2C—Se5C—Nb2Civ | 68.28 (8) |
Se1D—Nb3C—Se1C—Se4C | 70.20 (9) | Se6Civ—Nb2C—Se5C—Nb2Civ | −47.76 (7) |
Nb1C—Nb3C—Se1C—Se4C | −109.77 (12) | Se5Civ—Nb2C—Se5C—Nb2Civ | 0.0 |
Nb2C—Nb3C—Se1C—Se4C | 70.27 (8) | Se4C—Nb2C—Se5C—Nb2Civ | 144.63 (10) |
Se3D—Nb3C—Se1C—Nb2C | 145.08 (9) | Se4D—Nb2C—Se5C—Nb2Civ | −109.29 (15) |
Se4D—Nb3C—Se1C—Nb2C | 49.45 (8) | Nb3C—Nb2C—Se5C—Nb2Civ | −179.90 (12) |
Se3C—Nb3C—Se1C—Nb2C | −98.01 (15) | Nb2Aiii—Se5A—Se6A—Nb2A | −83.15 (7) |
Se4C—Nb3C—Se1C—Nb2C | −70.27 (8) | Nb2A—Se5A—Se6A—Nb2Aiii | 83.15 (7) |
Se2D—Nb3C—Se1C—Nb2C | 95.4 (3) | Se1B—Nb2A—Se6A—Se5A | −35.34 (13) |
Se2C—Nb3C—Se1C—Nb2C | −161.88 (9) | Se1A—Nb2A—Se6A—Se5A | −149.99 (9) |
Se1D—Nb3C—Se1C—Nb2C | −0.07 (9) | Se6Aiii—Nb2A—Se6A—Se5A | 68.81 (8) |
Nb1C—Nb3C—Se1C—Nb2C | 179.96 (10) | Se5Aiii—Nb2A—Se6A—Se5A | 116.86 (8) |
Se1C—Nb2C—Se1D—Se4D | −64.29 (10) | Se4A—Nb2A—Se6A—Se5A | −96.77 (9) |
Se6C—Nb2C—Se1D—Se4D | −171.28 (14) | Se4B—Nb2A—Se6A—Se5A | 173.1 (3) |
Se6Civ—Nb2C—Se1D—Se4D | 77.63 (9) | Nb2Aiii—Nb2A—Se6A—Se5A | 68.81 (8) |
Se5Civ—Nb2C—Se1D—Se4D | 46.26 (11) | Nb3A—Nb2A—Se6A—Se5A | −111.47 (11) |
Se5C—Nb2C—Se1D—Se4D | 161.68 (9) | Se1B—Nb2A—Se6A—Nb2Aiii | −104.15 (14) |
Se4C—Nb2C—Se1D—Se4D | −111.05 (8) | Se1A—Nb2A—Se6A—Nb2Aiii | 141.20 (10) |
Nb2Civ—Nb2C—Se1D—Se4D | 115.67 (13) | Se6Aiii—Nb2A—Se6A—Nb2Aiii | 0.0 |
Nb3C—Nb2C—Se1D—Se4D | −64.22 (8) | Se5Aiii—Nb2A—Se6A—Nb2Aiii | 48.05 (7) |
Se1C—Nb2C—Se1D—Nb3C | −0.08 (9) | Se5A—Nb2A—Se6A—Nb2Aiii | −68.81 (8) |
Se6C—Nb2C—Se1D—Nb3C | −107.06 (13) | Se4A—Nb2A—Se6A—Nb2Aiii | −165.58 (11) |
Se6Civ—Nb2C—Se1D—Nb3C | 141.84 (8) | Se4B—Nb2A—Se6A—Nb2Aiii | 104.3 (3) |
Se5Civ—Nb2C—Se1D—Nb3C | 110.47 (10) | Nb3A—Nb2A—Se6A—Nb2Aiii | 179.72 (13) |
Se5C—Nb2C—Se1D—Nb3C | −134.10 (8) | Nb2Civ—Se5C—Se6C—Nb2C | −83.11 (7) |
Se4C—Nb2C—Se1D—Nb3C | −46.83 (7) | Nb2C—Se5C—Se6C—Nb2Civ | 83.11 (7) |
Se4D—Nb2C—Se1D—Nb3C | 64.22 (8) | Se1C—Nb2C—Se6C—Se5C | −149.60 (9) |
Nb2Civ—Nb2C—Se1D—Nb3C | 179.88 (12) | Se1D—Nb2C—Se6C—Se5C | −34.92 (14) |
Se3D—Nb3C—Se1D—Se4D | −27.42 (15) | Se6Civ—Nb2C—Se6C—Se5C | 68.90 (8) |
Se3C—Nb3C—Se1D—Se4D | −144.24 (10) | Se5Civ—Nb2C—Se6C—Se5C | 117.01 (8) |
Se4C—Nb3C—Se1D—Se4D | 120.12 (9) | Se4C—Nb2C—Se6C—Se5C | −96.54 (9) |
Se1C—Nb3C—Se1D—Se4D | 70.54 (9) | Se4D—Nb2C—Se6C—Se5C | 174.0 (4) |
Se2D—Nb3C—Se1D—Se4D | −91.20 (9) | Nb2Civ—Nb2C—Se6C—Se5C | 68.90 (8) |
Se2C—Nb3C—Se1D—Se4D | 165.3 (3) | Nb3C—Nb2C—Se6C—Se5C | −111.14 (10) |
Nb1C—Nb3C—Se1D—Se4D | −109.49 (12) | Se1C—Nb2C—Se6C—Nb2Civ | 141.50 (9) |
Nb2C—Nb3C—Se1D—Se4D | 70.47 (8) | Se1D—Nb2C—Se6C—Nb2Civ | −103.82 (14) |
Se3D—Nb3C—Se1D—Nb2C | −97.89 (14) | Se6Civ—Nb2C—Se6C—Nb2Civ | 0.0 |
Se4D—Nb3C—Se1D—Nb2C | −70.47 (8) | Se5Civ—Nb2C—Se6C—Nb2Civ | 48.11 (6) |
Se3C—Nb3C—Se1D—Nb2C | 145.30 (9) | Se5C—Nb2C—Se6C—Nb2Civ | −68.90 (8) |
Se4C—Nb3C—Se1D—Nb2C | 49.65 (7) | Se4C—Nb2C—Se6C—Nb2Civ | −165.44 (9) |
Se1C—Nb3C—Se1D—Nb2C | 0.07 (9) | Se4D—Nb2C—Se6C—Nb2Civ | 105.1 (4) |
Se2D—Nb3C—Se1D—Nb2C | −161.67 (9) | Nb3C—Nb2C—Se6C—Nb2Civ | 179.96 (11) |
Symmetry codes: (i) −x, y, −z+1/2; (ii) −x+1, y, −z+1/2; (iii) −x, −y+1, −z+1; (iv) −x+1, −y+2, −z+1. |
Subscribe to Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.