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Single crystals of nonadecabarium nonaindium nonanitride, Ba19In9N9, were synthesized by the Na flux method under N2 pressure. The compound crystallizes in the monoclinic space group C2/m, with Z = 2. Polyanionic indium clusters [In5]5- and [In8]12- are surrounded by Ba2+ cations and are located in a flat cage built of linked nitro­gen-centred NBa6 octahedra. The structural formula is expressed as (Ba38N18)[In5]2[In8].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680402224X/wm6029sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680402224X/wm6029Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](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

Computing details top

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.

(I) top
Crystal data top
Ba19In9N9F(000) = 6272
Mr = 3768.93Dx = 5.456 Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71069 Å
Hall symbol: -C 2yCell parameters from 880 reflections
a = 57.334 (6) Åθ = 3.1–29.1°
b = 7.9101 (8) ŵ = 20.42 mm1
c = 10.1991 (10) ÅT = 293 K
β = 97.237 (2)°Plate, black
V = 4588.6 (8) Å30.09 × 0.08 × 0.04 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
7053 independent reflections
Radiation source: fine-focus sealed tube5072 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.087
ω scansθmax = 30.0°, θmin = 1.4°
Absorption correction: analytical
face indexed (XPREP; Bruker, 1997)
h = 5779
Tmin = 0.186, Tmax = 0.465k = 1011
19778 measured reflectionsl = 1413
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.042Secondary 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 reflectionsΔρmax = 10.26 e Å3
198 parametersΔρmin = 3.82 e Å3
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
xyzUiso*/Ueq
N10.22639 (18)0.7557 (11)0.8076 (9)0.031 (2)
N20.02974 (18)1.00001.1070 (11)0.019 (2)
N30.07203 (19)1.00000.3993 (10)0.017 (2)
N40.09761 (19)1.00000.7465 (10)0.018 (2)
N50.2104 (2)1.00001.1225 (12)0.027 (3)
N60.2537 (2)0.50000.5102 (12)0.028 (3)
N70.15528 (19)1.00000.9403 (11)0.021 (2)
N80.09420 (18)1.00001.0897 (10)0.017 (2)
Ba10.063603 (10)0.22985 (7)0.19207 (6)0.01940 (12)
Ba20.081006 (10)0.24282 (7)0.58247 (5)0.01767 (12)
Ba30.230497 (11)0.24686 (7)0.32465 (6)0.02327 (13)
Ba40.311643 (11)0.26118 (8)0.05405 (6)0.02532 (14)
Ba50.383561 (10)0.27429 (7)0.04020 (6)0.02082 (13)
Ba60.023824 (14)0.00000.37401 (9)0.02386 (19)
Ba70.057961 (14)0.00000.87532 (8)0.01984 (17)
Ba80.114270 (13)0.00000.32886 (8)0.01869 (17)
Ba90.140743 (14)0.00000.69074 (8)0.01996 (17)
Ba100.170894 (14)0.00000.20401 (8)0.02143 (17)
Ba110.211182 (14)0.00000.63349 (8)0.02095 (17)
Ba120.247621 (18)0.00000.00768 (11)0.0459 (3)
Ba130.286464 (14)0.00000.35546 (8)0.02061 (17)
Ba140.00000.23430 (10)0.00000.02306 (18)
In10.163144 (13)0.30001 (9)0.46198 (7)0.02247 (16)
In20.022941 (14)0.31236 (11)0.67209 (8)0.03381 (19)
In30.139434 (19)0.50000.65137 (11)0.0280 (2)
In40.05582 (2)0.50000.87495 (10)0.0275 (2)
In50.023349 (19)0.50000.40531 (11)0.0288 (2)
In60.118691 (18)0.50000.34247 (11)0.0283 (2)
In70.16609 (2)0.50000.21988 (11)0.0331 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N10.038 (5)0.021 (5)0.034 (5)0.004 (4)0.004 (4)0.003 (4)
N20.011 (5)0.020 (6)0.023 (6)0.0000.008 (4)0.000
N30.024 (6)0.012 (5)0.017 (5)0.0000.004 (4)0.000
N40.022 (6)0.016 (5)0.017 (5)0.0000.003 (4)0.000
N50.027 (7)0.021 (6)0.033 (7)0.0000.006 (5)0.000
N60.036 (7)0.013 (6)0.034 (7)0.0000.001 (6)0.000
N70.017 (6)0.016 (6)0.029 (6)0.0000.006 (5)0.000
N80.018 (5)0.016 (5)0.016 (5)0.0000.005 (4)0.000
Ba10.0233 (3)0.0136 (3)0.0210 (3)0.0003 (2)0.0016 (2)0.0001 (2)
Ba20.0207 (3)0.0143 (3)0.0180 (3)0.00060 (19)0.0023 (2)0.0002 (2)
Ba30.0248 (3)0.0172 (3)0.0268 (3)0.0011 (2)0.0004 (2)0.0017 (2)
Ba40.0268 (3)0.0186 (3)0.0318 (3)0.0052 (2)0.0084 (2)0.0038 (2)
Ba50.0224 (3)0.0155 (3)0.0250 (3)0.0000 (2)0.0049 (2)0.0031 (2)
Ba60.0190 (4)0.0234 (4)0.0300 (5)0.0000.0066 (3)0.000
Ba70.0198 (4)0.0212 (4)0.0185 (4)0.0000.0020 (3)0.000
Ba80.0152 (4)0.0231 (4)0.0177 (4)0.0000.0015 (3)0.000
Ba90.0188 (4)0.0248 (4)0.0166 (4)0.0000.0033 (3)0.000
Ba100.0197 (4)0.0242 (4)0.0210 (4)0.0000.0051 (3)0.000
Ba110.0195 (4)0.0152 (4)0.0282 (4)0.0000.0030 (3)0.000
Ba120.0319 (6)0.0562 (8)0.0549 (7)0.0000.0260 (5)0.000
Ba130.0210 (4)0.0150 (4)0.0256 (4)0.0000.0017 (3)0.000
Ba140.0195 (4)0.0179 (4)0.0319 (4)0.0000.0037 (3)0.000
In10.0260 (4)0.0126 (3)0.0280 (4)0.0018 (3)0.0001 (3)0.0001 (3)
In20.0330 (4)0.0258 (4)0.0422 (5)0.0011 (3)0.0029 (3)0.0035 (4)
In30.0320 (6)0.0239 (5)0.0298 (6)0.0000.0112 (4)0.000
In40.0346 (6)0.0218 (5)0.0254 (5)0.0000.0014 (4)0.000
In50.0258 (6)0.0250 (6)0.0374 (6)0.0000.0113 (4)0.000
In60.0192 (5)0.0252 (5)0.0386 (6)0.0000.0036 (4)0.000
In70.0501 (7)0.0234 (6)0.0294 (6)0.0000.0185 (5)0.000
Geometric parameters (Å, º) top
N1—Ba13i2.663 (9)Ba6—In23.9228 (12)
N1—Ba11ii2.694 (9)Ba6—In2xi3.9228 (12)
N1—Ba4iii2.743 (10)Ba6—In53.9683 (4)
N1—Ba12iv2.959 (9)Ba6—In5x3.9683 (4)
N1—Ba3iii2.962 (10)Ba6—Ba6xv3.9794 (17)
N1—Ba12i3.026 (9)Ba7—N4x2.765 (11)
N2—Ba14v2.658 (7)Ba7—N8x2.820 (10)
N2—Ba14iv2.658 (7)Ba7—N2x3.027 (12)
N2—Ba1iv2.721 (7)Ba7—In2xi3.6584 (10)
N2—Ba1vi2.721 (7)Ba7—In23.6584 (10)
N2—Ba6iv2.786 (11)Ba7—Ba1xvii3.6856 (9)
N2—Ba7ii3.027 (12)Ba7—Ba1xviii3.6856 (9)
N3—Ba8ii2.612 (11)Ba7—Ba5i3.8005 (10)
N3—Ba2ii2.684 (7)Ba7—Ba5xiii3.8005 (10)
N3—Ba2vii2.684 (7)Ba7—Ba2xi3.9179 (9)
N3—Ba6ii2.743 (11)Ba7—In4x3.9569 (4)
N3—Ba1vii2.784 (8)Ba8—N8ix2.563 (10)
N3—Ba1ii2.784 (8)Ba8—N3x2.612 (11)
N4—Ba9ii2.606 (11)Ba8—Ba1xi3.5594 (9)
N4—Ba2vii2.644 (7)Ba8—Ba103.6335 (12)
N4—Ba2ii2.644 (7)Ba8—In13.7905 (9)
N4—Ba7ii2.765 (11)Ba8—In1xi3.7905 (9)
N4—Ba5viii2.914 (8)Ba8—Ba93.8098 (11)
N4—Ba5iii2.914 (8)Ba8—Ba2xi3.9064 (9)
N5—Ba10iv2.508 (12)Ba8—In63.9645 (4)
N5—Ba12iv2.562 (12)Ba8—In6x3.9645 (4)
N5—Ba4iii2.799 (9)Ba9—N7x2.576 (11)
N5—Ba4viii2.799 (9)Ba9—N4x2.606 (11)
N5—Ba3iv2.965 (9)Ba9—In1xi3.6715 (10)
N5—Ba3vi2.965 (9)Ba9—In13.6715 (10)
N6—Ba11i2.635 (13)Ba9—Ba5i3.6910 (9)
N6—Ba3iii2.662 (8)Ba9—Ba5xiii3.6910 (9)
N6—Ba3i2.662 (8)Ba9—Ba2xi3.9606 (9)
N6—Ba13i2.825 (13)Ba9—In3x3.9751 (4)
N6—Ba32.954 (9)Ba9—In33.9751 (4)
N6—Ba3vii2.954 (9)Ba9—Ba4i4.0008 (10)
N7—Ba9ii2.576 (11)Ba10—N5ix2.508 (12)
N7—Ba4viii2.672 (8)Ba10—N7ix2.726 (11)
N7—Ba4iii2.672 (8)Ba10—Ba4xix3.4874 (10)
N7—Ba10iv2.726 (11)Ba10—Ba4xiv3.4874 (10)
N7—Ba5iii2.881 (9)Ba10—In13.6119 (10)
N7—Ba5viii2.881 (9)Ba10—In1xi3.6119 (10)
N8—Ba8iv2.563 (10)Ba10—In7x3.9693 (4)
N8—Ba5viii2.644 (8)Ba10—In73.9693 (4)
N8—Ba5iii2.644 (8)Ba10—Ba3xi3.9931 (10)
N8—Ba1vi2.817 (8)Ba10—Ba5xix4.1449 (10)
N8—Ba1iv2.817 (8)Ba11—N6i2.635 (13)
N8—Ba7ii2.820 (10)Ba11—N1vii2.694 (9)
Ba1—N2ix2.721 (7)Ba11—N1x2.694 (9)
Ba1—N3x2.784 (8)Ba11—Ba3i3.8747 (10)
Ba1—N8ix2.817 (8)Ba11—Ba3xiii3.8747 (10)
Ba1—Ba83.5594 (9)Ba11—In1xi3.8811 (10)
Ba1—Ba63.6079 (10)Ba11—In13.8811 (10)
Ba1—Ba1xi3.6362 (11)Ba11—Ba13i3.9585 (4)
Ba1—Ba7xii3.6856 (9)Ba11—Ba13xx3.9585 (4)
Ba1—In4xii3.8552 (11)Ba11—Ba3xi3.9800 (10)
Ba1—Ba143.9162 (7)Ba11—Ba4i4.0605 (10)
Ba1—In63.9591 (10)Ba12—N5ix2.562 (12)
Ba1—Ba23.9824 (9)Ba12—N1ix2.959 (9)
Ba1—In53.9859 (11)Ba12—N1xxi2.959 (9)
Ba2—N4x2.644 (7)Ba12—N1xiii3.026 (9)
Ba2—N3x2.684 (7)Ba12—N1i3.026 (9)
Ba2—In23.6038 (11)Ba12—Ba4xix3.8693 (12)
Ba2—Ba2xi3.8415 (11)Ba12—Ba4xiv3.8693 (12)
Ba2—In33.9066 (11)Ba12—Ba133.9434 (15)
Ba2—Ba83.9064 (9)Ba12—Ba12xiv3.9689 (4)
Ba2—Ba73.9179 (9)Ba12—Ba12xxii3.9689 (4)
Ba2—Ba93.9606 (9)Ba12—Ba3xi4.0034 (12)
Ba2—In64.0164 (12)Ba13—N1i2.663 (9)
Ba2—In44.0259 (11)Ba13—N1xiii2.663 (9)
Ba2—Ba2vii4.0686 (11)Ba13—N6i2.825 (13)
Ba3—N6i2.662 (8)Ba13—In1i3.6002 (10)
Ba3—N1xiii2.962 (10)Ba13—In1xiii3.6002 (10)
Ba3—N5ix2.965 (9)Ba13—Ba3xi3.7355 (10)
Ba3—Ba133.7355 (10)Ba13—Ba11i3.9585 (4)
Ba3—Ba11i3.8747 (10)Ba13—Ba11xx3.9585 (4)
Ba3—Ba3xi3.9054 (12)Ba13—Ba3i4.0496 (10)
Ba3—Ba3i3.9728 (12)Ba13—Ba3xiii4.0496 (10)
Ba3—Ba113.9800 (10)Ba14—N2ix2.658 (7)
Ba3—Ba103.9931 (10)Ba14—N2v2.658 (7)
Ba3—Ba124.0034 (12)Ba14—Ba14xxiii3.7067 (17)
Ba3—Ba3vii4.0047 (12)Ba14—In2xvi3.7953 (9)
Ba4—N7viii2.672 (8)Ba14—In2xii3.7953 (9)
Ba4—N1xiii2.743 (10)Ba14—Ba1xxiv3.9162 (7)
Ba4—N5viii2.799 (9)Ba14—Ba7xv4.1424 (9)
Ba4—Ba10xiv3.4874 (10)Ba14—Ba7xii4.1424 (9)
Ba4—Ba4vii3.7781 (13)Ba14—Ba14xxv4.2034 (17)
Ba4—In7xiv3.8213 (11)Ba14—Ba6xxiii4.3057 (9)
Ba4—Ba12xiv3.8693 (12)In1—In72.9552 (12)
Ba4—Ba9i4.0008 (9)In1—In32.9569 (12)
Ba4—Ba11i4.0605 (10)In1—In63.1147 (11)
Ba4—Ba134.1135 (10)In1—In1vii3.1639 (14)
Ba4—Ba4xi4.1320 (13)In2—In2vii2.9685 (17)
Ba4—Ba54.1448 (10)In2—In43.0090 (12)
Ba5—N8viii2.644 (8)In2—In5v3.0565 (13)
Ba5—N7viii2.881 (9)In2—In53.1021 (13)
Ba5—N4viii2.914 (8)In2—In2xvi4.1128 (17)
Ba5—Ba5vii3.5708 (12)In2—In2v5.0722 (17)
Ba5—Ba9i3.6910 (9)In3—In1vii2.9569 (12)
Ba5—Ba7i3.8005 (10)In3—In63.2243 (16)
Ba5—Ba1xiv4.0740 (9)In4—In2vii3.0090 (12)
Ba5—In4i4.0962 (11)In4—In4v9.334 (2)
Ba5—Ba2i4.1214 (9)In5—In2xvi3.0564 (13)
Ba5—Ba10xiv4.1449 (10)In5—In2v3.0564 (13)
Ba5—Ba8xiv4.1821 (10)In5—In2vii3.1021 (13)
Ba6—N3x2.743 (11)In5—In5v3.493 (2)
Ba6—N2ix2.786 (11)In6—In1vii3.1147 (11)
Ba6—Ba1xi3.6079 (10)In6—In73.1312 (16)
Ba6—In2xv3.6328 (11)In7—In1vii2.9552 (12)
Ba6—In2xvi3.6328 (11)
Ba13i—N1—Ba11ii95.3 (3)Ba11i—N6—Ba3i97.4 (3)
Ba13i—N1—Ba4iii99.1 (3)Ba3iii—N6—Ba3i94.4 (4)
Ba11ii—N1—Ba4iii96.6 (3)Ba11i—N6—Ba13i175.3 (5)
Ba13i—N1—Ba12iv169.8 (4)Ba3iii—N6—Ba13i85.8 (3)
Ba11ii—N1—Ba12iv93.3 (2)Ba3i—N6—Ba13i85.8 (3)
Ba4iii—N1—Ba12iv85.4 (3)Ba11i—N6—Ba387.6 (3)
Ba13i—N1—Ba3iii83.0 (3)Ba3iii—N6—Ba3172.9 (4)
Ba11ii—N1—Ba3iii86.3 (3)Ba3i—N6—Ba389.89 (4)
Ba4iii—N1—Ba3iii176.1 (4)Ba13i—N6—Ba388.9 (3)
Ba12iv—N1—Ba3iii92.0 (3)Ba11i—N6—Ba3vii87.6 (3)
Ba13i—N1—Ba12i87.5 (2)Ba3iii—N6—Ba3vii89.89 (4)
Ba11ii—N1—Ba12i169.5 (4)Ba3i—N6—Ba3vii172.9 (4)
Ba4iii—N1—Ba12i92.9 (3)Ba13i—N6—Ba3vii88.9 (3)
Ba12iv—N1—Ba12i83.1 (2)Ba3—N6—Ba3vii85.3 (3)
Ba3iii—N1—Ba12i83.9 (3)Ba9ii—N7—Ba4viii99.3 (3)
Ba14v—N2—Ba14iv88.4 (3)Ba9ii—N7—Ba4iii99.3 (3)
Ba14v—N2—Ba1iv172.7 (5)Ba4viii—N7—Ba4iii90.0 (3)
Ba14iv—N2—Ba1iv93.44 (4)Ba9ii—N7—Ba10iv179.7 (5)
Ba14v—N2—Ba1vi93.44 (4)Ba4viii—N7—Ba10iv80.5 (2)
Ba14iv—N2—Ba1vi172.7 (5)Ba4iii—N7—Ba10iv80.5 (2)
Ba1iv—N2—Ba1vi83.9 (3)Ba9ii—N7—Ba5iii84.9 (3)
Ba14v—N2—Ba6iv104.5 (3)Ba4viii—N7—Ba5iii171.6 (4)
Ba14iv—N2—Ba6iv104.5 (3)Ba4iii—N7—Ba5iii96.49 (5)
Ba1iv—N2—Ba6iv81.9 (3)Ba10iv—N7—Ba5iii95.3 (3)
Ba1vi—N2—Ba6iv81.9 (3)Ba9ii—N7—Ba5viii84.9 (3)
Ba14v—N2—Ba7ii93.3 (3)Ba4viii—N7—Ba5viii96.49 (5)
Ba14iv—N2—Ba7ii93.3 (3)Ba4iii—N7—Ba5viii171.6 (4)
Ba1iv—N2—Ba7ii79.6 (3)Ba10iv—N7—Ba5viii95.3 (3)
Ba1vi—N2—Ba7ii79.6 (3)Ba5iii—N7—Ba5viii76.6 (3)
Ba6iv—N2—Ba7ii154.9 (4)Ba8iv—N8—Ba5viii106.8 (3)
Ba8ii—N3—Ba2ii95.1 (3)Ba8iv—N8—Ba5iii106.8 (3)
Ba8ii—N3—Ba2vii95.1 (3)Ba5viii—N8—Ba5iii84.9 (3)
Ba2ii—N3—Ba2vii91.4 (3)Ba8iv—N8—Ba1vi82.7 (3)
Ba8ii—N3—Ba6ii158.8 (4)Ba5viii—N8—Ba1vi169.6 (4)
Ba2ii—N3—Ba6ii99.7 (3)Ba5iii—N8—Ba1vi96.43 (5)
Ba2vii—N3—Ba6ii99.7 (3)Ba8iv—N8—Ba1iv82.7 (3)
Ba8ii—N3—Ba1vii82.5 (3)Ba5viii—N8—Ba1iv96.43 (5)
Ba2ii—N3—Ba1vii174.7 (3)Ba5iii—N8—Ba1iv169.6 (4)
Ba2vii—N3—Ba1vii93.49 (3)Ba1vi—N8—Ba1iv80.4 (3)
Ba6ii—N3—Ba1vii81.5 (3)Ba8iv—N8—Ba7ii159.5 (4)
Ba8ii—N3—Ba1ii82.5 (3)Ba5viii—N8—Ba7ii88.1 (3)
Ba2ii—N3—Ba1ii93.49 (3)Ba5iii—N8—Ba7ii88.1 (3)
Ba2vii—N3—Ba1ii174.7 (3)Ba1vi—N8—Ba7ii81.7 (2)
Ba6ii—N3—Ba1ii81.5 (3)Ba1iv—N8—Ba7ii81.7 (2)
Ba1vii—N3—Ba1ii81.6 (3)In7—In1—In3109.80 (3)
Ba9ii—N4—Ba2vii97.9 (3)In7—In1—In662.04 (3)
Ba9ii—N4—Ba2ii97.9 (3)In3—In1—In664.09 (3)
Ba2vii—N4—Ba2ii93.2 (3)In7—In1—In1vii57.634 (18)
Ba9ii—N4—Ba7ii164.4 (4)In3—In1—In1vii57.655 (18)
Ba2vii—N4—Ba7ii92.8 (3)In6—In1—In1vii59.475 (16)
Ba2ii—N4—Ba7ii92.8 (3)In2vii—In2—In460.445 (19)
Ba9ii—N4—Ba5viii83.7 (3)In2vii—In2—In5v60.947 (19)
Ba2vii—N4—Ba5viii170.8 (3)In4—In2—In5v112.73 (3)
Ba2ii—N4—Ba5viii95.58 (4)In2vii—In2—In561.415 (19)
Ba7ii—N4—Ba5viii84.0 (3)In4—In2—In5107.09 (3)
Ba9ii—N4—Ba5iii83.7 (3)In5v—In2—In569.11 (4)
Ba2vii—N4—Ba5iii95.58 (4)In1—In3—In1vii64.69 (4)
Ba2ii—N4—Ba5iii170.8 (3)In1—In3—In660.33 (3)
Ba7ii—N4—Ba5iii84.0 (3)In1vii—In3—In660.33 (3)
Ba5viii—N4—Ba5iii75.6 (2)In2—In4—In2vii59.11 (4)
Ba10iv—N5—Ba12iv172.2 (5)In2xvi—In5—In2v58.11 (4)
Ba10iv—N5—Ba4iii82.0 (3)In2xvi—In5—In2vii110.89 (4)
Ba12iv—N5—Ba4iii92.3 (3)In2v—In5—In2vii83.80 (3)
Ba10iv—N5—Ba4viii82.0 (3)In2xvi—In5—In283.80 (3)
Ba12iv—N5—Ba4viii92.3 (3)In2v—In5—In2110.89 (4)
Ba4iii—N5—Ba4viii84.9 (3)In2vii—In5—In257.17 (4)
Ba10iv—N5—Ba3iv93.3 (3)In1vii—In6—In161.05 (3)
Ba12iv—N5—Ba3iv92.5 (3)In1vii—In6—In756.48 (3)
Ba4iii—N5—Ba3iv175.0 (5)In1—In6—In756.48 (3)
Ba4viii—N5—Ba3iv96.16 (3)In1vii—In6—In355.58 (3)
Ba10iv—N5—Ba3vi93.3 (3)In1—In6—In355.58 (3)
Ba12iv—N5—Ba3vi92.5 (3)In7—In6—In399.11 (4)
Ba4iii—N5—Ba3vi96.16 (3)In1vii—In7—In164.73 (4)
Ba4viii—N5—Ba3vi175.0 (5)In1vii—In7—In661.48 (3)
Ba3iv—N5—Ba3vi82.4 (3)In1—In7—In661.48 (3)
Ba11i—N6—Ba3iii97.4 (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, y1, z1; (x) x, y1, z; (xi) x, y, z; (xii) x, y, z1; (xiii) x+1/2, y1/2, 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, y1/2, z; (xx) x+1/2, y1/2, z+1; (xxi) x, y+1, z1; (xxii) x+1/2, y1/2, z; (xxiii) x, y, z; (xxiv) x, y, z; (xxv) x, y+1, z.
 

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