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 |
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (In-In) = 0.001 Å
- R factor = 0.042
- wR factor = 0.106
- Data-to-parameter ratio = 35.6
checkCIF/PLATON results
No syntax errors found
Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 10.264 Test value = 5.600 PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 10.26 e/A 3
Alert level C DIFMX02_ALERT_1_C The minimum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.69 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 N PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 7 N
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion
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. |
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