Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680402224X/wm6029sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680402224X/wm6029Isup2.hkl |
Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS (Dowty, 1999); software used to prepare material for publication: SHELXL97.
Ba19In9N9 | F(000) = 6272 |
Mr = 3768.93 | Dx = 5.456 Mg m−3 |
Monoclinic, C2/m | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -C 2y | Cell parameters from 880 reflections |
a = 57.334 (6) Å | θ = 3.1–29.1° |
b = 7.9101 (8) Å | µ = 20.42 mm−1 |
c = 10.1991 (10) Å | T = 293 K |
β = 97.237 (2)° | Plate, black |
V = 4588.6 (8) Å3 | 0.09 × 0.08 × 0.04 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 7053 independent reflections |
Radiation source: fine-focus sealed tube | 5072 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.087 |
ω scans | θmax = 30.0°, θmin = 1.4° |
Absorption correction: analytical face indexed (XPREP; Bruker, 1997) | h = −57→79 |
Tmin = 0.186, Tmax = 0.465 | k = −10→11 |
19778 measured reflections | l = −14→13 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.042 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.106 | w = 1/[σ2(Fo2) + (0.0447P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.95 | (Δ/σ)max = 0.001 |
7053 reflections | Δρmax = 10.26 e Å−3 |
198 parameters | Δρmin = −3.82 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
N1 | 0.22639 (18) | 0.7557 (11) | 0.8076 (9) | 0.031 (2) | |
N2 | 0.02974 (18) | 1.0000 | 1.1070 (11) | 0.019 (2) | |
N3 | 0.07203 (19) | 1.0000 | 0.3993 (10) | 0.017 (2) | |
N4 | 0.09761 (19) | 1.0000 | 0.7465 (10) | 0.018 (2) | |
N5 | 0.2104 (2) | 1.0000 | 1.1225 (12) | 0.027 (3) | |
N6 | 0.2537 (2) | 0.5000 | 0.5102 (12) | 0.028 (3) | |
N7 | 0.15528 (19) | 1.0000 | 0.9403 (11) | 0.021 (2) | |
N8 | 0.09420 (18) | 1.0000 | 1.0897 (10) | 0.017 (2) | |
Ba1 | 0.063603 (10) | 0.22985 (7) | 0.19207 (6) | 0.01940 (12) | |
Ba2 | 0.081006 (10) | 0.24282 (7) | 0.58247 (5) | 0.01767 (12) | |
Ba3 | 0.230497 (11) | 0.24686 (7) | 0.32465 (6) | 0.02327 (13) | |
Ba4 | 0.311643 (11) | 0.26118 (8) | 0.05405 (6) | 0.02532 (14) | |
Ba5 | 0.383561 (10) | 0.27429 (7) | 0.04020 (6) | 0.02082 (13) | |
Ba6 | 0.023824 (14) | 0.0000 | 0.37401 (9) | 0.02386 (19) | |
Ba7 | 0.057961 (14) | 0.0000 | 0.87532 (8) | 0.01984 (17) | |
Ba8 | 0.114270 (13) | 0.0000 | 0.32886 (8) | 0.01869 (17) | |
Ba9 | 0.140743 (14) | 0.0000 | 0.69074 (8) | 0.01996 (17) | |
Ba10 | 0.170894 (14) | 0.0000 | 0.20401 (8) | 0.02143 (17) | |
Ba11 | 0.211182 (14) | 0.0000 | 0.63349 (8) | 0.02095 (17) | |
Ba12 | 0.247621 (18) | 0.0000 | 0.00768 (11) | 0.0459 (3) | |
Ba13 | 0.286464 (14) | 0.0000 | 0.35546 (8) | 0.02061 (17) | |
Ba14 | 0.0000 | 0.23430 (10) | 0.0000 | 0.02306 (18) | |
In1 | 0.163144 (13) | 0.30001 (9) | 0.46198 (7) | 0.02247 (16) | |
In2 | 0.022941 (14) | 0.31236 (11) | 0.67209 (8) | 0.03381 (19) | |
In3 | 0.139434 (19) | 0.5000 | 0.65137 (11) | 0.0280 (2) | |
In4 | 0.05582 (2) | 0.5000 | 0.87495 (10) | 0.0275 (2) | |
In5 | 0.023349 (19) | 0.5000 | 0.40531 (11) | 0.0288 (2) | |
In6 | 0.118691 (18) | 0.5000 | 0.34247 (11) | 0.0283 (2) | |
In7 | 0.16609 (2) | 0.5000 | 0.21988 (11) | 0.0331 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
N1 | 0.038 (5) | 0.021 (5) | 0.034 (5) | −0.004 (4) | 0.004 (4) | 0.003 (4) |
N2 | 0.011 (5) | 0.020 (6) | 0.023 (6) | 0.000 | −0.008 (4) | 0.000 |
N3 | 0.024 (6) | 0.012 (5) | 0.017 (5) | 0.000 | 0.004 (4) | 0.000 |
N4 | 0.022 (6) | 0.016 (5) | 0.017 (5) | 0.000 | 0.003 (4) | 0.000 |
N5 | 0.027 (7) | 0.021 (6) | 0.033 (7) | 0.000 | 0.006 (5) | 0.000 |
N6 | 0.036 (7) | 0.013 (6) | 0.034 (7) | 0.000 | 0.001 (6) | 0.000 |
N7 | 0.017 (6) | 0.016 (6) | 0.029 (6) | 0.000 | −0.006 (5) | 0.000 |
N8 | 0.018 (5) | 0.016 (5) | 0.016 (5) | 0.000 | 0.005 (4) | 0.000 |
Ba1 | 0.0233 (3) | 0.0136 (3) | 0.0210 (3) | 0.0003 (2) | 0.0016 (2) | 0.0001 (2) |
Ba2 | 0.0207 (3) | 0.0143 (3) | 0.0180 (3) | 0.00060 (19) | 0.0023 (2) | −0.0002 (2) |
Ba3 | 0.0248 (3) | 0.0172 (3) | 0.0268 (3) | 0.0011 (2) | −0.0004 (2) | 0.0017 (2) |
Ba4 | 0.0268 (3) | 0.0186 (3) | 0.0318 (3) | −0.0052 (2) | 0.0084 (2) | −0.0038 (2) |
Ba5 | 0.0224 (3) | 0.0155 (3) | 0.0250 (3) | 0.0000 (2) | 0.0049 (2) | 0.0031 (2) |
Ba6 | 0.0190 (4) | 0.0234 (4) | 0.0300 (5) | 0.000 | 0.0066 (3) | 0.000 |
Ba7 | 0.0198 (4) | 0.0212 (4) | 0.0185 (4) | 0.000 | 0.0020 (3) | 0.000 |
Ba8 | 0.0152 (4) | 0.0231 (4) | 0.0177 (4) | 0.000 | 0.0015 (3) | 0.000 |
Ba9 | 0.0188 (4) | 0.0248 (4) | 0.0166 (4) | 0.000 | 0.0033 (3) | 0.000 |
Ba10 | 0.0197 (4) | 0.0242 (4) | 0.0210 (4) | 0.000 | 0.0051 (3) | 0.000 |
Ba11 | 0.0195 (4) | 0.0152 (4) | 0.0282 (4) | 0.000 | 0.0030 (3) | 0.000 |
Ba12 | 0.0319 (6) | 0.0562 (8) | 0.0549 (7) | 0.000 | 0.0260 (5) | 0.000 |
Ba13 | 0.0210 (4) | 0.0150 (4) | 0.0256 (4) | 0.000 | 0.0017 (3) | 0.000 |
Ba14 | 0.0195 (4) | 0.0179 (4) | 0.0319 (4) | 0.000 | 0.0037 (3) | 0.000 |
In1 | 0.0260 (4) | 0.0126 (3) | 0.0280 (4) | 0.0018 (3) | 0.0001 (3) | 0.0001 (3) |
In2 | 0.0330 (4) | 0.0258 (4) | 0.0422 (5) | 0.0011 (3) | 0.0029 (3) | 0.0035 (4) |
In3 | 0.0320 (6) | 0.0239 (5) | 0.0298 (6) | 0.000 | 0.0112 (4) | 0.000 |
In4 | 0.0346 (6) | 0.0218 (5) | 0.0254 (5) | 0.000 | 0.0014 (4) | 0.000 |
In5 | 0.0258 (6) | 0.0250 (6) | 0.0374 (6) | 0.000 | 0.0113 (4) | 0.000 |
In6 | 0.0192 (5) | 0.0252 (5) | 0.0386 (6) | 0.000 | −0.0036 (4) | 0.000 |
In7 | 0.0501 (7) | 0.0234 (6) | 0.0294 (6) | 0.000 | 0.0185 (5) | 0.000 |
N1—Ba13i | 2.663 (9) | Ba6—In2 | 3.9228 (12) |
N1—Ba11ii | 2.694 (9) | Ba6—In2xi | 3.9228 (12) |
N1—Ba4iii | 2.743 (10) | Ba6—In5 | 3.9683 (4) |
N1—Ba12iv | 2.959 (9) | Ba6—In5x | 3.9683 (4) |
N1—Ba3iii | 2.962 (10) | Ba6—Ba6xv | 3.9794 (17) |
N1—Ba12i | 3.026 (9) | Ba7—N4x | 2.765 (11) |
N2—Ba14v | 2.658 (7) | Ba7—N8x | 2.820 (10) |
N2—Ba14iv | 2.658 (7) | Ba7—N2x | 3.027 (12) |
N2—Ba1iv | 2.721 (7) | Ba7—In2xi | 3.6584 (10) |
N2—Ba1vi | 2.721 (7) | Ba7—In2 | 3.6584 (10) |
N2—Ba6iv | 2.786 (11) | Ba7—Ba1xvii | 3.6856 (9) |
N2—Ba7ii | 3.027 (12) | Ba7—Ba1xviii | 3.6856 (9) |
N3—Ba8ii | 2.612 (11) | Ba7—Ba5i | 3.8005 (10) |
N3—Ba2ii | 2.684 (7) | Ba7—Ba5xiii | 3.8005 (10) |
N3—Ba2vii | 2.684 (7) | Ba7—Ba2xi | 3.9179 (9) |
N3—Ba6ii | 2.743 (11) | Ba7—In4x | 3.9569 (4) |
N3—Ba1vii | 2.784 (8) | Ba8—N8ix | 2.563 (10) |
N3—Ba1ii | 2.784 (8) | Ba8—N3x | 2.612 (11) |
N4—Ba9ii | 2.606 (11) | Ba8—Ba1xi | 3.5594 (9) |
N4—Ba2vii | 2.644 (7) | Ba8—Ba10 | 3.6335 (12) |
N4—Ba2ii | 2.644 (7) | Ba8—In1 | 3.7905 (9) |
N4—Ba7ii | 2.765 (11) | Ba8—In1xi | 3.7905 (9) |
N4—Ba5viii | 2.914 (8) | Ba8—Ba9 | 3.8098 (11) |
N4—Ba5iii | 2.914 (8) | Ba8—Ba2xi | 3.9064 (9) |
N5—Ba10iv | 2.508 (12) | Ba8—In6 | 3.9645 (4) |
N5—Ba12iv | 2.562 (12) | Ba8—In6x | 3.9645 (4) |
N5—Ba4iii | 2.799 (9) | Ba9—N7x | 2.576 (11) |
N5—Ba4viii | 2.799 (9) | Ba9—N4x | 2.606 (11) |
N5—Ba3iv | 2.965 (9) | Ba9—In1xi | 3.6715 (10) |
N5—Ba3vi | 2.965 (9) | Ba9—In1 | 3.6715 (10) |
N6—Ba11i | 2.635 (13) | Ba9—Ba5i | 3.6910 (9) |
N6—Ba3iii | 2.662 (8) | Ba9—Ba5xiii | 3.6910 (9) |
N6—Ba3i | 2.662 (8) | Ba9—Ba2xi | 3.9606 (9) |
N6—Ba13i | 2.825 (13) | Ba9—In3x | 3.9751 (4) |
N6—Ba3 | 2.954 (9) | Ba9—In3 | 3.9751 (4) |
N6—Ba3vii | 2.954 (9) | Ba9—Ba4i | 4.0008 (10) |
N7—Ba9ii | 2.576 (11) | Ba10—N5ix | 2.508 (12) |
N7—Ba4viii | 2.672 (8) | Ba10—N7ix | 2.726 (11) |
N7—Ba4iii | 2.672 (8) | Ba10—Ba4xix | 3.4874 (10) |
N7—Ba10iv | 2.726 (11) | Ba10—Ba4xiv | 3.4874 (10) |
N7—Ba5iii | 2.881 (9) | Ba10—In1 | 3.6119 (10) |
N7—Ba5viii | 2.881 (9) | Ba10—In1xi | 3.6119 (10) |
N8—Ba8iv | 2.563 (10) | Ba10—In7x | 3.9693 (4) |
N8—Ba5viii | 2.644 (8) | Ba10—In7 | 3.9693 (4) |
N8—Ba5iii | 2.644 (8) | Ba10—Ba3xi | 3.9931 (10) |
N8—Ba1vi | 2.817 (8) | Ba10—Ba5xix | 4.1449 (10) |
N8—Ba1iv | 2.817 (8) | Ba11—N6i | 2.635 (13) |
N8—Ba7ii | 2.820 (10) | Ba11—N1vii | 2.694 (9) |
Ba1—N2ix | 2.721 (7) | Ba11—N1x | 2.694 (9) |
Ba1—N3x | 2.784 (8) | Ba11—Ba3i | 3.8747 (10) |
Ba1—N8ix | 2.817 (8) | Ba11—Ba3xiii | 3.8747 (10) |
Ba1—Ba8 | 3.5594 (9) | Ba11—In1xi | 3.8811 (10) |
Ba1—Ba6 | 3.6079 (10) | Ba11—In1 | 3.8811 (10) |
Ba1—Ba1xi | 3.6362 (11) | Ba11—Ba13i | 3.9585 (4) |
Ba1—Ba7xii | 3.6856 (9) | Ba11—Ba13xx | 3.9585 (4) |
Ba1—In4xii | 3.8552 (11) | Ba11—Ba3xi | 3.9800 (10) |
Ba1—Ba14 | 3.9162 (7) | Ba11—Ba4i | 4.0605 (10) |
Ba1—In6 | 3.9591 (10) | Ba12—N5ix | 2.562 (12) |
Ba1—Ba2 | 3.9824 (9) | Ba12—N1ix | 2.959 (9) |
Ba1—In5 | 3.9859 (11) | Ba12—N1xxi | 2.959 (9) |
Ba2—N4x | 2.644 (7) | Ba12—N1xiii | 3.026 (9) |
Ba2—N3x | 2.684 (7) | Ba12—N1i | 3.026 (9) |
Ba2—In2 | 3.6038 (11) | Ba12—Ba4xix | 3.8693 (12) |
Ba2—Ba2xi | 3.8415 (11) | Ba12—Ba4xiv | 3.8693 (12) |
Ba2—In3 | 3.9066 (11) | Ba12—Ba13 | 3.9434 (15) |
Ba2—Ba8 | 3.9064 (9) | Ba12—Ba12xiv | 3.9689 (4) |
Ba2—Ba7 | 3.9179 (9) | Ba12—Ba12xxii | 3.9689 (4) |
Ba2—Ba9 | 3.9606 (9) | Ba12—Ba3xi | 4.0034 (12) |
Ba2—In6 | 4.0164 (12) | Ba13—N1i | 2.663 (9) |
Ba2—In4 | 4.0259 (11) | Ba13—N1xiii | 2.663 (9) |
Ba2—Ba2vii | 4.0686 (11) | Ba13—N6i | 2.825 (13) |
Ba3—N6i | 2.662 (8) | Ba13—In1i | 3.6002 (10) |
Ba3—N1xiii | 2.962 (10) | Ba13—In1xiii | 3.6002 (10) |
Ba3—N5ix | 2.965 (9) | Ba13—Ba3xi | 3.7355 (10) |
Ba3—Ba13 | 3.7355 (10) | Ba13—Ba11i | 3.9585 (4) |
Ba3—Ba11i | 3.8747 (10) | Ba13—Ba11xx | 3.9585 (4) |
Ba3—Ba3xi | 3.9054 (12) | Ba13—Ba3i | 4.0496 (10) |
Ba3—Ba3i | 3.9728 (12) | Ba13—Ba3xiii | 4.0496 (10) |
Ba3—Ba11 | 3.9800 (10) | Ba14—N2ix | 2.658 (7) |
Ba3—Ba10 | 3.9931 (10) | Ba14—N2v | 2.658 (7) |
Ba3—Ba12 | 4.0034 (12) | Ba14—Ba14xxiii | 3.7067 (17) |
Ba3—Ba3vii | 4.0047 (12) | Ba14—In2xvi | 3.7953 (9) |
Ba4—N7viii | 2.672 (8) | Ba14—In2xii | 3.7953 (9) |
Ba4—N1xiii | 2.743 (10) | Ba14—Ba1xxiv | 3.9162 (7) |
Ba4—N5viii | 2.799 (9) | Ba14—Ba7xv | 4.1424 (9) |
Ba4—Ba10xiv | 3.4874 (10) | Ba14—Ba7xii | 4.1424 (9) |
Ba4—Ba4vii | 3.7781 (13) | Ba14—Ba14xxv | 4.2034 (17) |
Ba4—In7xiv | 3.8213 (11) | Ba14—Ba6xxiii | 4.3057 (9) |
Ba4—Ba12xiv | 3.8693 (12) | In1—In7 | 2.9552 (12) |
Ba4—Ba9i | 4.0008 (9) | In1—In3 | 2.9569 (12) |
Ba4—Ba11i | 4.0605 (10) | In1—In6 | 3.1147 (11) |
Ba4—Ba13 | 4.1135 (10) | In1—In1vii | 3.1639 (14) |
Ba4—Ba4xi | 4.1320 (13) | In2—In2vii | 2.9685 (17) |
Ba4—Ba5 | 4.1448 (10) | In2—In4 | 3.0090 (12) |
Ba5—N8viii | 2.644 (8) | In2—In5v | 3.0565 (13) |
Ba5—N7viii | 2.881 (9) | In2—In5 | 3.1021 (13) |
Ba5—N4viii | 2.914 (8) | In2—In2xvi | 4.1128 (17) |
Ba5—Ba5vii | 3.5708 (12) | In2—In2v | 5.0722 (17) |
Ba5—Ba9i | 3.6910 (9) | In3—In1vii | 2.9569 (12) |
Ba5—Ba7i | 3.8005 (10) | In3—In6 | 3.2243 (16) |
Ba5—Ba1xiv | 4.0740 (9) | In4—In2vii | 3.0090 (12) |
Ba5—In4i | 4.0962 (11) | In4—In4v | 9.334 (2) |
Ba5—Ba2i | 4.1214 (9) | In5—In2xvi | 3.0564 (13) |
Ba5—Ba10xiv | 4.1449 (10) | In5—In2v | 3.0564 (13) |
Ba5—Ba8xiv | 4.1821 (10) | In5—In2vii | 3.1021 (13) |
Ba6—N3x | 2.743 (11) | In5—In5v | 3.493 (2) |
Ba6—N2ix | 2.786 (11) | In6—In1vii | 3.1147 (11) |
Ba6—Ba1xi | 3.6079 (10) | In6—In7 | 3.1312 (16) |
Ba6—In2xv | 3.6328 (11) | In7—In1vii | 2.9552 (12) |
Ba6—In2xvi | 3.6328 (11) | ||
Ba13i—N1—Ba11ii | 95.3 (3) | Ba11i—N6—Ba3i | 97.4 (3) |
Ba13i—N1—Ba4iii | 99.1 (3) | Ba3iii—N6—Ba3i | 94.4 (4) |
Ba11ii—N1—Ba4iii | 96.6 (3) | Ba11i—N6—Ba13i | 175.3 (5) |
Ba13i—N1—Ba12iv | 169.8 (4) | Ba3iii—N6—Ba13i | 85.8 (3) |
Ba11ii—N1—Ba12iv | 93.3 (2) | Ba3i—N6—Ba13i | 85.8 (3) |
Ba4iii—N1—Ba12iv | 85.4 (3) | Ba11i—N6—Ba3 | 87.6 (3) |
Ba13i—N1—Ba3iii | 83.0 (3) | Ba3iii—N6—Ba3 | 172.9 (4) |
Ba11ii—N1—Ba3iii | 86.3 (3) | Ba3i—N6—Ba3 | 89.89 (4) |
Ba4iii—N1—Ba3iii | 176.1 (4) | Ba13i—N6—Ba3 | 88.9 (3) |
Ba12iv—N1—Ba3iii | 92.0 (3) | Ba11i—N6—Ba3vii | 87.6 (3) |
Ba13i—N1—Ba12i | 87.5 (2) | Ba3iii—N6—Ba3vii | 89.89 (4) |
Ba11ii—N1—Ba12i | 169.5 (4) | Ba3i—N6—Ba3vii | 172.9 (4) |
Ba4iii—N1—Ba12i | 92.9 (3) | Ba13i—N6—Ba3vii | 88.9 (3) |
Ba12iv—N1—Ba12i | 83.1 (2) | Ba3—N6—Ba3vii | 85.3 (3) |
Ba3iii—N1—Ba12i | 83.9 (3) | Ba9ii—N7—Ba4viii | 99.3 (3) |
Ba14v—N2—Ba14iv | 88.4 (3) | Ba9ii—N7—Ba4iii | 99.3 (3) |
Ba14v—N2—Ba1iv | 172.7 (5) | Ba4viii—N7—Ba4iii | 90.0 (3) |
Ba14iv—N2—Ba1iv | 93.44 (4) | Ba9ii—N7—Ba10iv | 179.7 (5) |
Ba14v—N2—Ba1vi | 93.44 (4) | Ba4viii—N7—Ba10iv | 80.5 (2) |
Ba14iv—N2—Ba1vi | 172.7 (5) | Ba4iii—N7—Ba10iv | 80.5 (2) |
Ba1iv—N2—Ba1vi | 83.9 (3) | Ba9ii—N7—Ba5iii | 84.9 (3) |
Ba14v—N2—Ba6iv | 104.5 (3) | Ba4viii—N7—Ba5iii | 171.6 (4) |
Ba14iv—N2—Ba6iv | 104.5 (3) | Ba4iii—N7—Ba5iii | 96.49 (5) |
Ba1iv—N2—Ba6iv | 81.9 (3) | Ba10iv—N7—Ba5iii | 95.3 (3) |
Ba1vi—N2—Ba6iv | 81.9 (3) | Ba9ii—N7—Ba5viii | 84.9 (3) |
Ba14v—N2—Ba7ii | 93.3 (3) | Ba4viii—N7—Ba5viii | 96.49 (5) |
Ba14iv—N2—Ba7ii | 93.3 (3) | Ba4iii—N7—Ba5viii | 171.6 (4) |
Ba1iv—N2—Ba7ii | 79.6 (3) | Ba10iv—N7—Ba5viii | 95.3 (3) |
Ba1vi—N2—Ba7ii | 79.6 (3) | Ba5iii—N7—Ba5viii | 76.6 (3) |
Ba6iv—N2—Ba7ii | 154.9 (4) | Ba8iv—N8—Ba5viii | 106.8 (3) |
Ba8ii—N3—Ba2ii | 95.1 (3) | Ba8iv—N8—Ba5iii | 106.8 (3) |
Ba8ii—N3—Ba2vii | 95.1 (3) | Ba5viii—N8—Ba5iii | 84.9 (3) |
Ba2ii—N3—Ba2vii | 91.4 (3) | Ba8iv—N8—Ba1vi | 82.7 (3) |
Ba8ii—N3—Ba6ii | 158.8 (4) | Ba5viii—N8—Ba1vi | 169.6 (4) |
Ba2ii—N3—Ba6ii | 99.7 (3) | Ba5iii—N8—Ba1vi | 96.43 (5) |
Ba2vii—N3—Ba6ii | 99.7 (3) | Ba8iv—N8—Ba1iv | 82.7 (3) |
Ba8ii—N3—Ba1vii | 82.5 (3) | Ba5viii—N8—Ba1iv | 96.43 (5) |
Ba2ii—N3—Ba1vii | 174.7 (3) | Ba5iii—N8—Ba1iv | 169.6 (4) |
Ba2vii—N3—Ba1vii | 93.49 (3) | Ba1vi—N8—Ba1iv | 80.4 (3) |
Ba6ii—N3—Ba1vii | 81.5 (3) | Ba8iv—N8—Ba7ii | 159.5 (4) |
Ba8ii—N3—Ba1ii | 82.5 (3) | Ba5viii—N8—Ba7ii | 88.1 (3) |
Ba2ii—N3—Ba1ii | 93.49 (3) | Ba5iii—N8—Ba7ii | 88.1 (3) |
Ba2vii—N3—Ba1ii | 174.7 (3) | Ba1vi—N8—Ba7ii | 81.7 (2) |
Ba6ii—N3—Ba1ii | 81.5 (3) | Ba1iv—N8—Ba7ii | 81.7 (2) |
Ba1vii—N3—Ba1ii | 81.6 (3) | In7—In1—In3 | 109.80 (3) |
Ba9ii—N4—Ba2vii | 97.9 (3) | In7—In1—In6 | 62.04 (3) |
Ba9ii—N4—Ba2ii | 97.9 (3) | In3—In1—In6 | 64.09 (3) |
Ba2vii—N4—Ba2ii | 93.2 (3) | In7—In1—In1vii | 57.634 (18) |
Ba9ii—N4—Ba7ii | 164.4 (4) | In3—In1—In1vii | 57.655 (18) |
Ba2vii—N4—Ba7ii | 92.8 (3) | In6—In1—In1vii | 59.475 (16) |
Ba2ii—N4—Ba7ii | 92.8 (3) | In2vii—In2—In4 | 60.445 (19) |
Ba9ii—N4—Ba5viii | 83.7 (3) | In2vii—In2—In5v | 60.947 (19) |
Ba2vii—N4—Ba5viii | 170.8 (3) | In4—In2—In5v | 112.73 (3) |
Ba2ii—N4—Ba5viii | 95.58 (4) | In2vii—In2—In5 | 61.415 (19) |
Ba7ii—N4—Ba5viii | 84.0 (3) | In4—In2—In5 | 107.09 (3) |
Ba9ii—N4—Ba5iii | 83.7 (3) | In5v—In2—In5 | 69.11 (4) |
Ba2vii—N4—Ba5iii | 95.58 (4) | In1—In3—In1vii | 64.69 (4) |
Ba2ii—N4—Ba5iii | 170.8 (3) | In1—In3—In6 | 60.33 (3) |
Ba7ii—N4—Ba5iii | 84.0 (3) | In1vii—In3—In6 | 60.33 (3) |
Ba5viii—N4—Ba5iii | 75.6 (2) | In2—In4—In2vii | 59.11 (4) |
Ba10iv—N5—Ba12iv | 172.2 (5) | In2xvi—In5—In2v | 58.11 (4) |
Ba10iv—N5—Ba4iii | 82.0 (3) | In2xvi—In5—In2vii | 110.89 (4) |
Ba12iv—N5—Ba4iii | 92.3 (3) | In2v—In5—In2vii | 83.80 (3) |
Ba10iv—N5—Ba4viii | 82.0 (3) | In2xvi—In5—In2 | 83.80 (3) |
Ba12iv—N5—Ba4viii | 92.3 (3) | In2v—In5—In2 | 110.89 (4) |
Ba4iii—N5—Ba4viii | 84.9 (3) | In2vii—In5—In2 | 57.17 (4) |
Ba10iv—N5—Ba3iv | 93.3 (3) | In1vii—In6—In1 | 61.05 (3) |
Ba12iv—N5—Ba3iv | 92.5 (3) | In1vii—In6—In7 | 56.48 (3) |
Ba4iii—N5—Ba3iv | 175.0 (5) | In1—In6—In7 | 56.48 (3) |
Ba4viii—N5—Ba3iv | 96.16 (3) | In1vii—In6—In3 | 55.58 (3) |
Ba10iv—N5—Ba3vi | 93.3 (3) | In1—In6—In3 | 55.58 (3) |
Ba12iv—N5—Ba3vi | 92.5 (3) | In7—In6—In3 | 99.11 (4) |
Ba4iii—N5—Ba3vi | 96.16 (3) | In1vii—In7—In1 | 64.73 (4) |
Ba4viii—N5—Ba3vi | 175.0 (5) | In1vii—In7—In6 | 61.48 (3) |
Ba3iv—N5—Ba3vi | 82.4 (3) | In1—In7—In6 | 61.48 (3) |
Ba11i—N6—Ba3iii | 97.4 (3) |
Symmetry codes: (i) −x+1/2, −y+1/2, −z+1; (ii) x, y+1, z; (iii) −x+1/2, y+1/2, −z+1; (iv) x, y+1, z+1; (v) −x, −y+1, −z+1; (vi) x, −y+1, z+1; (vii) x, −y+1, z; (viii) −x+1/2, −y+3/2, −z+1; (ix) x, y−1, z−1; (x) x, y−1, z; (xi) x, −y, z; (xii) x, y, z−1; (xiii) −x+1/2, y−1/2, −z+1; (xiv) −x+1/2, −y+1/2, −z; (xv) −x, −y, −z+1; (xvi) −x, y, −z+1; (xvii) x, y, z+1; (xviii) x, −y, z+1; (xix) −x+1/2, y−1/2, −z; (xx) −x+1/2, −y−1/2, −z+1; (xxi) x, −y+1, z−1; (xxii) −x+1/2, −y−1/2, −z; (xxiii) −x, −y, −z; (xxiv) −x, y, −z; (xxv) −x, −y+1, −z. |