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The title compound, 2C6H18N22+·P4O124−·2H2O, has been synthesized at room temperature and studied by single-crystal X-ray diffraction. The asymmetric unit consists of two hexanediaminium cations, four PO4 tetra­hedra and two water mol­ecules. The organic cations are linked to the cyclic P4O124− anions via N—H...O hydrogen bonds to form two-dimensional layers, and are further linked by water mol­ecules to form a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805024542/sj6127sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805024542/sj6127Isup2.hkl
Contains datablock I

CCDC reference: 283989

Key indicators

  • Single-crystal X-ray study
  • T = 546 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.036
  • wR factor = 0.102
  • Data-to-parameter ratio = 12.2

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 22
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992); cell refinement: CAD-4 EXPRESS; data reduction: MolEN (Fair, 1990); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS for Windows (Dowty, 1995) and ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis(1,6-hexanediaminium) cyclotetraphosphate dihydrate top
Crystal data top
2C6H18N22+·O12P44·2H2OF(000) = 1248
Mr = 588.36Dx = 1.530 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 25 reflections
a = 9.676 (3) Åθ = 10–15°
b = 19.118 (6) ŵ = 0.37 mm1
c = 13.882 (3) ÅT = 546 K
β = 95.90 (2)°Plate, colourless
V = 2554.2 (13) Å30.30 × 0.20 × 0.10 mm
Z = 4
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0.015
Radiation source: fine-focus sealed tubeθmax = 27.0°, θmin = 2.1°
Graphite monochromatorh = 012
ω/2θ scansk = 024
5890 measured reflectionsl = 1717
5566 independent reflections2 standard reflections every 60 min
4554 reflections with I > 2σ(I) intensity decay: 1.2%
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036Hydrogen site location: difference Fourier map
wR(F2) = 0.102H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0485P)2 + 2.0372P]
where P = (Fo2 + 2Fc2)/3
5566 reflections(Δ/σ)max < 0.001
457 parametersΔρmax = 0.59 e Å3
2 restraintsΔρmin = 0.38 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
P10.37604 (5)0.22109 (3)0.17914 (4)0.02037 (12)
P20.26907 (5)0.08844 (3)0.09225 (4)0.01963 (12)
P30.02008 (5)0.13349 (3)0.11070 (4)0.02056 (12)
P40.08477 (5)0.27245 (3)0.17212 (4)0.02275 (13)
O110.48286 (16)0.23765 (9)0.11336 (12)0.0320 (3)
O210.40309 (15)0.24133 (8)0.28307 (10)0.0274 (3)
O120.27136 (15)0.12247 (8)0.00390 (10)0.0267 (3)
O220.32860 (16)0.01734 (7)0.10873 (12)0.0300 (3)
O130.13558 (16)0.09450 (9)0.14686 (12)0.0348 (4)
O230.03507 (15)0.16307 (8)0.01089 (10)0.0252 (3)
O140.00051 (18)0.30751 (8)0.09092 (12)0.0366 (4)
O240.10670 (17)0.30707 (8)0.26836 (11)0.0323 (4)
OL120.34189 (16)0.13870 (7)0.17637 (10)0.0266 (3)
OL140.23270 (15)0.25563 (7)0.13208 (10)0.0237 (3)
OL230.11458 (15)0.08340 (7)0.12375 (11)0.0253 (3)
OL340.02556 (15)0.19512 (8)0.18858 (10)0.0265 (3)
N10.2364 (2)0.73036 (10)0.04833 (15)0.0276 (4)
N20.3424 (2)0.40175 (11)0.34598 (15)0.0287 (4)
N30.9509 (2)0.42017 (11)0.36055 (15)0.0293 (4)
N40.8492 (2)0.75284 (11)0.08496 (16)0.0318 (4)
C110.3395 (2)0.67269 (12)0.06278 (18)0.0307 (5)
C210.2720 (3)0.60639 (13)0.0922 (2)0.0355 (5)
C310.3776 (3)0.54779 (12)0.11740 (19)0.0360 (5)
C410.3089 (3)0.48172 (14)0.1505 (2)0.0393 (6)
C510.4115 (3)0.42320 (14)0.18039 (19)0.0410 (6)
C610.4597 (3)0.41940 (13)0.28756 (18)0.0338 (5)
C120.8576 (3)0.46014 (15)0.2882 (2)0.0372 (5)
C220.9334 (3)0.47839 (15)0.2014 (2)0.0412 (6)
C320.8463 (4)0.52106 (17)0.1251 (2)0.0526 (7)
C420.8298 (3)0.59833 (15)0.1530 (2)0.0464 (6)
C520.7363 (3)0.63724 (17)0.0772 (2)0.0524 (7)
C620.7192 (3)0.71329 (15)0.0966 (2)0.0421 (6)
OW10.2171 (2)0.18866 (15)0.69922 (18)0.0721 (7)
OW20.6355 (2)0.14395 (11)0.01614 (14)0.0382 (4)
H1W10.14830.21820.66610.050*
H2W10.30200.18470.66550.050*
H1W20.576 (4)0.1651 (19)0.052 (3)0.066 (10)*
H2W20.688 (4)0.1238 (19)0.057 (3)0.059 (10)*
H1N10.200 (3)0.7365 (13)0.104 (2)0.032 (7)*
H2N10.279 (3)0.7694 (16)0.033 (2)0.043 (8)*
H3N10.166 (3)0.7192 (14)0.005 (2)0.037 (7)*
H1N20.375 (3)0.3858 (16)0.400 (2)0.048 (8)*
H2N20.295 (3)0.4378 (16)0.361 (2)0.041 (8)*
H3N20.285 (3)0.3680 (16)0.317 (2)0.044 (8)*
H1N30.906 (3)0.4072 (15)0.408 (2)0.047 (8)*
H2N30.987 (3)0.3815 (16)0.333 (2)0.041 (8)*
H3N31.021 (3)0.4500 (18)0.388 (2)0.055 (9)*
H1N40.911 (3)0.7501 (16)0.136 (2)0.043 (8)*
H2N40.896 (4)0.7347 (18)0.032 (3)0.061 (10)*
H3N40.831 (3)0.7952 (19)0.075 (2)0.055 (9)*
H1110.381 (3)0.6662 (15)0.007 (2)0.043 (8)*
H2110.416 (3)0.6881 (15)0.111 (2)0.045 (8)*
H1210.203 (3)0.5915 (13)0.0431 (19)0.028 (6)*
H2210.220 (3)0.6151 (16)0.149 (2)0.055 (9)*
H1310.422 (3)0.5356 (14)0.056 (2)0.038 (7)*
H2310.452 (3)0.5610 (17)0.173 (2)0.055 (9)*
H1410.265 (3)0.4969 (18)0.210 (3)0.065 (10)*
H2410.238 (3)0.4669 (17)0.094 (2)0.059 (9)*
H1510.497 (3)0.4291 (16)0.146 (2)0.053 (9)*
H2510.366 (3)0.3770 (18)0.161 (2)0.063 (10)*
H1610.532 (3)0.3839 (16)0.302 (2)0.044 (8)*
H2610.501 (3)0.4627 (17)0.311 (2)0.052 (9)*
H1120.826 (3)0.5011 (17)0.321 (2)0.055 (9)*
H2120.782 (3)0.4334 (15)0.272 (2)0.042 (8)*
H1221.018 (4)0.5090 (19)0.224 (2)0.068 (10)*
H2220.959 (4)0.431 (2)0.169 (3)0.079 (12)*
H1320.890 (4)0.512 (2)0.060 (3)0.093 (13)*
H2320.758 (4)0.4961 (18)0.119 (2)0.065 (10)*
H1420.922 (3)0.6219 (17)0.164 (2)0.055 (9)*
H2420.782 (4)0.601 (2)0.214 (3)0.094 (14)*
H1520.780 (3)0.6342 (17)0.0211 (14)0.050*
H2520.6495 (17)0.6170 (15)0.068 (2)0.050*
H1620.698 (3)0.7191 (16)0.161 (2)0.052 (9)*
H2620.645 (3)0.7338 (16)0.046 (2)0.054 (9)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
P10.0210 (2)0.0204 (3)0.0192 (2)0.00141 (19)0.00022 (18)0.00183 (19)
P20.0221 (2)0.0159 (2)0.0207 (2)0.00216 (18)0.00119 (18)0.00013 (18)
P30.0191 (2)0.0207 (2)0.0215 (2)0.00121 (19)0.00025 (18)0.00067 (19)
P40.0249 (3)0.0201 (3)0.0217 (3)0.0053 (2)0.00470 (19)0.00561 (19)
O110.0303 (8)0.0336 (8)0.0334 (8)0.0043 (7)0.0096 (7)0.0013 (7)
O210.0264 (7)0.0320 (8)0.0223 (7)0.0018 (6)0.0041 (6)0.0054 (6)
O120.0319 (8)0.0276 (8)0.0212 (7)0.0031 (6)0.0053 (6)0.0022 (6)
O220.0313 (8)0.0184 (7)0.0398 (9)0.0060 (6)0.0014 (7)0.0006 (6)
O130.0257 (8)0.0367 (9)0.0425 (10)0.0066 (7)0.0063 (7)0.0067 (7)
O230.0274 (7)0.0257 (7)0.0211 (7)0.0001 (6)0.0042 (6)0.0005 (6)
O140.0415 (9)0.0243 (8)0.0393 (9)0.0084 (7)0.0178 (7)0.0019 (7)
O240.0352 (8)0.0328 (8)0.0276 (8)0.0056 (7)0.0027 (6)0.0149 (7)
OL120.0338 (8)0.0203 (7)0.0241 (7)0.0022 (6)0.0045 (6)0.0001 (6)
OL140.0254 (7)0.0258 (7)0.0191 (7)0.0024 (6)0.0015 (5)0.0006 (6)
OL230.0233 (7)0.0239 (7)0.0289 (8)0.0021 (6)0.0037 (6)0.0054 (6)
OL340.0313 (8)0.0271 (8)0.0208 (7)0.0021 (6)0.0011 (6)0.0037 (6)
N10.0300 (10)0.0251 (10)0.0271 (10)0.0048 (8)0.0004 (8)0.0025 (8)
N20.0361 (10)0.0235 (10)0.0252 (10)0.0042 (8)0.0032 (8)0.0020 (8)
N30.0291 (10)0.0278 (10)0.0315 (10)0.0018 (8)0.0049 (8)0.0025 (8)
N40.0328 (11)0.0291 (11)0.0313 (10)0.0038 (8)0.0066 (9)0.0078 (8)
C110.0313 (12)0.0291 (11)0.0317 (12)0.0091 (9)0.0032 (10)0.0040 (9)
C210.0402 (13)0.0289 (12)0.0380 (13)0.0051 (10)0.0065 (11)0.0049 (10)
C310.0431 (14)0.0274 (12)0.0381 (13)0.0054 (10)0.0066 (11)0.0058 (10)
C410.0489 (15)0.0340 (13)0.0348 (13)0.0035 (11)0.0035 (11)0.0055 (10)
C510.0591 (17)0.0303 (13)0.0353 (13)0.0073 (12)0.0130 (12)0.0043 (10)
C610.0361 (12)0.0274 (12)0.0377 (13)0.0044 (10)0.0029 (10)0.0041 (10)
C120.0320 (12)0.0387 (13)0.0402 (13)0.0051 (11)0.0012 (10)0.0068 (11)
C220.0500 (16)0.0365 (14)0.0374 (13)0.0073 (12)0.0063 (11)0.0033 (11)
C320.070 (2)0.0463 (17)0.0391 (15)0.0032 (15)0.0036 (14)0.0055 (13)
C420.0554 (17)0.0400 (15)0.0428 (15)0.0035 (13)0.0011 (13)0.0015 (12)
C520.0480 (16)0.0464 (16)0.0604 (19)0.0098 (13)0.0067 (14)0.0080 (14)
C620.0352 (13)0.0451 (15)0.0459 (15)0.0064 (11)0.0042 (11)0.0106 (12)
OW10.0490 (13)0.099 (2)0.0683 (15)0.0107 (13)0.0046 (11)0.0250 (14)
OW20.0323 (9)0.0447 (10)0.0376 (10)0.0040 (8)0.0033 (8)0.0019 (8)
Geometric parameters (Å, º) top
P1—O111.482 (2)C21—C311.532 (3)
P1—O211.491 (2)C21—H1210.94 (3)
P1—OL121.609 (2)C21—H2211.00 (3)
P1—OL141.613 (2)C31—C411.520 (4)
P2—O221.485 (2)C31—H1311.03 (3)
P2—O121.487 (2)C31—H2311.03 (3)
P2—OL231.603 (2)C41—C511.524 (4)
P2—OL121.617 (2)C41—H1411.01 (3)
P3—O131.474 (2)C41—H2411.03 (3)
P3—O231.490 (2)C51—C611.514 (4)
P3—OL231.612 (2)C51—H1511.00 (3)
P3—OL341.629 (2)C51—H2511.01 (3)
P4—O241.487 (2)C61—H1610.98 (3)
P4—O141.486 (2)C61—H2610.96 (3)
P4—OL341.610 (2)C12—C221.514 (4)
P4—OL141.620 (2)C12—H1120.97 (3)
N1—C111.487 (3)C12—H2120.90 (3)
N1—H1N10.89 (3)C22—C321.521 (4)
N1—H2N10.89 (3)C22—H1221.03 (4)
N1—H3N10.89 (3)C22—H2221.04 (4)
N2—C611.499 (3)C32—C421.540 (4)
N2—H1N20.84 (3)C32—H1321.05 (4)
N2—H2N20.86 (3)C32—H2320.97 (4)
N2—H3N20.92 (3)C42—C521.511 (4)
N3—C121.491 (3)C42—H1421.00 (3)
N3—H1N30.87 (3)C42—H2421.01 (4)
N3—H2N30.91 (3)C52—C621.491 (4)
N3—H3N30.94 (3)C52—H1520.92 (1)
N4—C621.491 (3)C52—H2520.92 (1)
N4—H1N40.88 (3)C62—H1620.94 (3)
N4—H2N40.97 (4)C62—H2621.03 (3)
N4—H3N40.84 (4)OW1—H1W10.95
C11—C211.501 (3)OW1—H2W10.99
C11—H1110.92 (3)OW2—H1W20.89 (4)
C11—H2110.99 (3)OW2—H2W20.81 (4)
O11—P1—O21118.48 (9)H121—C21—H221104 (2)
O11—P1—OL12110.42 (9)C41—C31—C21112.0 (2)
O21—P1—OL12107.00 (8)C41—C31—H131107 (2)
O11—P1—OL14106.75 (9)C21—C31—H131108 (2)
O21—P1—OL14110.11 (8)C41—C31—H231106 (2)
OL12—P1—OL14103.02 (8)C21—C31—H231113 (2)
O22—P2—O12119.84 (9)H131—C31—H231111 (2)
O22—P2—OL23105.12 (8)C31—C41—C51113.6 (2)
O12—P2—OL23111.81 (8)C31—C41—H141104 (2)
O22—P2—OL12107.42 (9)C51—C41—H141108 (2)
O12—P2—OL12110.03 (9)C31—C41—H241106 (2)
OL23—P2—OL12100.84 (8)C51—C41—H241112 (2)
O13—P3—O23120.27 (9)H141—C41—H241114 (3)
O13—P3—OL23107.08 (9)C61—C51—C41115.4 (2)
O23—P3—OL23109.28 (8)C61—C51—H151107 (2)
O13—P3—OL34107.65 (9)C41—C51—H151109 (2)
O23—P3—OL34109.67 (8)C61—C51—H251107 (2)
OL23—P3—OL34101.20 (8)C41—C51—H251108 (2)
O24—P4—O14119.9 (1)H151—C51—H251109 (3)
O24—P4—OL34107.53 (9)N2—C61—C51111.6 (2)
O14—P4—OL34110.11 (9)N2—C61—H161107 (2)
O24—P4—OL14110.32 (9)C51—C61—H161112 (2)
O14—P4—OL14105.69 (9)N2—C61—H261109 (2)
OL34—P4—OL14101.90 (8)C51—C61—H261111 (2)
P1—OL12—P2132.2 (1)H161—C61—H261105 (2)
P1—OL14—P4134.09 (9)N3—C12—C22110.2 (2)
P2—OL23—P3134.4 (1)N3—C12—H112107 (2)
P4—OL34—P3130.2 (1)C22—C12—H112113 (2)
C11—N1—H1N1108 (2)N3—C12—H212107 (2)
C11—N1—H2N1109 (2)C22—C12—H212112 (2)
H1N1—N1—H2N1109 (2)H112—C12—H212107 (3)
C11—N1—H3N1112 (2)C12—C22—C32113.5 (3)
H1N1—N1—H3N1106 (2)C12—C22—H122109 (2)
H2N1—N1—H3N1113 (3)C32—C22—H122106 (2)
C61—N2—H1N2109 (2)C12—C22—H222107 (2)
C61—N2—H2N2113 (2)C32—C22—H222108 (2)
H1N2—N2—H2N2104 (3)H122—C22—H222114 (3)
C61—N2—H3N2112 (2)C22—C32—C42113.8 (3)
H1N2—N2—H3N2107 (3)C22—C32—H132106 (2)
H2N2—N2—H3N2111 (3)C42—C32—H132116 (2)
C12—N3—H1N3110 (2)C22—C32—H232102 (2)
C12—N3—H2N3111 (2)C42—C32—H232112 (2)
H1N3—N3—H2N3109 (3)H132—C32—H232106 (3)
C12—N3—H3N3109 (2)C52—C42—C32111.5 (3)
H1N3—N3—H3N3105 (3)C52—C42—H142110 (2)
H2N3—N3—H3N3112 (3)C32—C42—H142111 (2)
C62—N4—H1N4113 (2)C52—C42—H242105 (2)
C62—N4—H2N4112 (2)C32—C42—H242109 (2)
H1N4—N4—H2N4105 (3)H142—C42—H242109 (3)
C62—N4—H3N4110 (2)C62—C52—C42115.1 (3)
H1N4—N4—H3N4108 (3)C62—C52—H152106 (2)
H2N4—N4—H3N4109 (3)C42—C52—H152105 (2)
N1—C11—C21111.0 (2)C62—C52—H252108 (2)
N1—C11—H111109 (2)C42—C52—H252111 (2)
C21—C11—H111111 (2)H152—C52—H252110 (3)
N1—C11—H211109 (2)C52—C62—N4111.4 (2)
C21—C11—H211113 (2)C52—C62—H162109 (2)
H111—C11—H211105 (2)N4—C62—H162108 (2)
C11—C21—C31112.4 (2)C52—C62—H262109 (2)
C11—C21—H121111 (2)N4—C62—H262106 (2)
C31—C21—H121110 (2)H162—C62—H262113 (3)
C11—C21—H221110 (2)H1W1—OW1—H2W1113
C31—C21—H221109 (2)H1W2—OW2—H2W2102 (3)
O11—P1—OL12—P266.84 (16)OL34—P3—OL23—P273.86 (15)
O21—P1—OL12—P2162.93 (13)O24—P4—OL34—P3178.97 (12)
OL14—P1—OL12—P246.84 (15)O14—P4—OL34—P346.79 (16)
O22—P2—OL12—P1150.65 (13)OL14—P4—OL34—P365.01 (13)
O12—P2—OL12—P118.62 (16)O13—P3—OL34—P4147.01 (12)
OL23—P2—OL12—P199.57 (14)O23—P3—OL34—P414.52 (15)
O11—P1—OL14—P4165.27 (13)OL23—P3—OL34—P4100.83 (13)
O21—P1—OL14—P435.45 (16)N1—C11—C21—C31174.3 (2)
OL12—P1—OL14—P478.39 (14)C11—C21—C31—C41178.0 (2)
O24—P4—OL14—P146.85 (16)C21—C31—C41—C51177.5 (2)
O14—P4—OL14—P1177.79 (12)C31—C41—C51—C6194.5 (3)
OL34—P4—OL14—P167.12 (14)C41—C51—C61—N265.1 (3)
O22—P2—OL23—P3167.97 (13)N3—C12—C22—C32178.5 (2)
O12—P2—OL23—P336.42 (17)C12—C22—C32—C4275.4 (4)
OL12—P2—OL23—P380.47 (15)C22—C32—C42—C52177.0 (3)
O13—P3—OL23—P2173.55 (13)C32—C42—C52—C62177.6 (3)
O23—P3—OL23—P241.79 (16)C42—C52—C62—N470.5 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
OW1—H1W1···O11i0.951.8902.826 (3)166.5 (2)
OW1—H2W1···O14ii0.992.2703.252 (4)171.8 (2)
OW2—H1W2···O110.90 (4)1.90 (4)2.760 (3)160 (4)
OW2—H2W2···O13iii0.81 (4)2.09 (4)2.875 (3)163 (4)
N1—H1N1···O21iv0.89 (3)1.95 (3)2.827 (3)171 (3)
N1—H2N1···OW2v0.89 (4)2.00 (4)2.888 (3)173 (3)
N1—H3N1···O14vi0.89 (3)2.03 (3)2.926 (3)178 (3)
N2—H1N2···O23ii0.84 (4)1.93 (4)2.761 (3)170 (3)
N2—H2N2···O22iv0.86 (3)2.01 (4)2.869 (3)175 (3)
N2—H3N2···O240.92 (4)2.13 (4)3.022 (3)163 (3)
N3—H1N3···O12ii0.87 (4)1.95 (4)2.810 (3)168 (3)
N3—H2N3···O24iii0.91 (3)2.10 (4)2.997 (3)168 (3)
N3—H3N3···O22vii0.94 (4)1.94 (4)2.828 (3)157 (3)
N4—H1N4···O21vii0.88 (4)2.03 (4)2.871 (3)160 (3)
N4—H2N4···O14v0.97 (4)2.22 (4)3.189 (4)179 (3)
N4—H3N4···O12v0.84 (4)2.05 (4)2.836 (3)155 (4)
Symmetry codes: (i) x1/2, y+1/2, z+1/2; (ii) x+1/2, y+1/2, z+1/2; (iii) x+1, y, z; (iv) x+1/2, y+1/2, z+1/2; (v) x+1, y+1, z; (vi) x, y+1, z; (vii) x+3/2, y+1/2, z+1/2.
 

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