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The asymmetric unit cell of the title compound, (C4H14N2)3[V10O28]·6H2O, consists of one half-deca­vanadate anion of Ci symmetry, three water mol­ecules, one butane-1,4-diammonium cation in a general position and one half-butane-1,4-diammonium cation in a special position of Ci symmetry. Water mol­ecules are located within cavities of a framework formed by the anions and cations. All mol­ecules are connected via hydrogen bonds into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806030480/gk2024sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806030480/gk2024Isup2.hkl
Contains datablock I

CCDC reference: 621321

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.037
  • wR factor = 0.090
  • Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.837(18) ...... 2.22 su-Ra O3W -H31W 1.555 1.555
Author Response: CIF was generated from SHELXL without any subsequent modification of s.u. values. SHELXL is using full covariance matrix for esd's calculation, but validation software is using only reported su's, which can lead to discrepancies (especially if constrained/restrained refinement is used, because this generally leads to higher su's).
PLAT735_ALERT_1_C D-H     Calc     0.84(4), Rep   0.837(18) ......       2.22 su-Ra
              O3W  -H31W    1.555   1.555

Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 5 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 0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997); cell refinement: COLLECT and DENZO; data reduction: COLLECT and DENZO; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL97 and publCIF (Westrip, 2006).

butane-1,4-diammonium decavanadate(V) hexahydrate top
Crystal data top
(C4H14N2)3[V10O28]·6H2OF(000) = 1340
Mr = 1336.01Dx = 2.156 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71070 Å
a = 10.6504 (4) ÅCell parameters from 7432 reflections
b = 17.6351 (4) Åθ = 1.0–27.5°
c = 10.9644 (4) ŵ = 2.27 mm1
β = 92.0375 (16)°T = 293 K
V = 2058.04 (12) Å3Prism, orange
Z = 20.50 × 0.13 × 0.08 mm
Data collection top
Nonius KappaCCD κ-axis
diffractometer
4706 independent reflections
Radiation source: fine-focus sealed tube3665 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
Detector resolution: 9.091 pixels mm-1θmax = 27.5°, θmin = 3.0°
ω and φ scansh = 013
Absorption correction: analytical
[PLATON (Spek, 2003), analytical numeric absorption correction using a multifaceted crystal model based on de Meulenaar & Tompa (1965)]
k = 022
Tmin = 0.698, Tmax = 0.841l = 1414
15546 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.037H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.090 w = 1/[σ2(Fo2) + (0.0319P)2 + 2.7675P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.001
4706 reflectionsΔρmax = 0.43 e Å3
302 parametersΔρmin = 0.52 e Å3
9 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0010 (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
xyzUiso*/Ueq
N110.0914 (3)0.40898 (15)0.5146 (3)0.0290 (6)
H1A0.06840.39570.59050.043*
H1B0.13640.45150.51620.043*
H1C0.02320.41660.47160.043*
C110.1686 (3)0.34729 (19)0.4570 (3)0.0327 (8)
H11A0.20960.36600.38260.039*
H11B0.23320.33190.51210.039*
C120.0876 (3)0.27986 (19)0.4280 (3)0.0295 (8)
H12A0.02750.29490.36810.035*
H12B0.14040.24050.39170.035*
C130.0170 (4)0.24760 (19)0.5382 (3)0.0320 (8)
H13B0.03830.28620.57310.038*
H13A0.07650.23380.59940.038*
C140.0597 (3)0.17887 (19)0.5067 (3)0.0281 (7)
H14A0.00440.13550.49540.034*
H14B0.10070.18780.43050.034*
N120.1557 (3)0.16163 (17)0.6037 (3)0.0318 (7)
H2C0.20850.20060.61210.038*
H2B0.19820.12030.58350.038*
H2A0.11820.15370.67380.038*
N20.4686 (3)0.41834 (16)0.7493 (2)0.0266 (6)
H21N0.40780.41350.80240.040*
H22N0.53380.44230.78480.040*
H23N0.49270.37260.72500.040*
C210.4214 (3)0.46247 (19)0.6426 (3)0.0273 (8)
H21A0.38700.51020.67030.033*
H21B0.35440.43450.60070.033*
C220.5242 (3)0.47814 (19)0.5552 (3)0.0254 (7)
H22A0.55980.43050.52890.030*
H22B0.59050.50700.59670.030*
V10.36286 (5)0.10082 (3)0.36455 (5)0.01565 (13)
V20.53309 (5)0.19025 (3)0.55474 (5)0.01906 (14)
V30.72962 (5)0.05850 (3)0.56479 (5)0.01630 (14)
V40.64286 (5)0.13046 (3)0.31686 (5)0.01787 (14)
V50.44002 (4)0.03174 (3)0.62655 (4)0.01411 (13)
O10.2327 (2)0.11477 (12)0.2889 (2)0.0239 (5)
O20.5217 (2)0.27138 (12)0.6196 (2)0.0290 (5)
O30.7176 (2)0.16510 (12)0.2047 (2)0.0262 (5)
O40.36392 (19)0.01536 (11)0.73416 (18)0.0196 (5)
O50.37977 (19)0.18462 (11)0.45940 (19)0.0186 (4)
O60.67952 (19)0.15042 (11)0.62507 (19)0.0198 (5)
O70.8610 (2)0.04247 (12)0.6377 (2)0.0244 (5)
O80.47792 (19)0.12904 (11)0.25418 (18)0.0183 (4)
O90.6160 (2)0.21218 (11)0.41241 (19)0.0205 (5)
O100.30026 (18)0.04351 (11)0.50911 (18)0.0151 (4)
O110.44187 (19)0.12421 (11)0.67032 (18)0.0188 (4)
O120.77757 (18)0.09557 (11)0.41881 (19)0.0177 (4)
O130.60929 (18)0.00838 (11)0.67872 (18)0.0159 (4)
O140.53993 (18)0.06896 (10)0.46803 (17)0.0146 (4)
O1W0.8558 (3)0.55833 (14)0.5882 (2)0.0315 (6)
H11W0.867 (4)0.5405 (19)0.657 (2)0.047*
H12W0.813 (3)0.5979 (15)0.588 (3)0.047*
O2W0.7146 (3)0.68284 (14)0.6460 (2)0.0412 (7)
H21W0.749 (4)0.689 (2)0.715 (2)0.062*
H22W0.699 (4)0.7264 (15)0.616 (3)0.062*
O3W0.4579 (3)0.64908 (14)0.6780 (2)0.0354 (6)
H31W0.432 (3)0.6858 (18)0.636 (4)0.053*
H32W0.5354 (17)0.649 (2)0.682 (4)0.053*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N110.0359 (17)0.0251 (15)0.0259 (15)0.0057 (12)0.0011 (13)0.0005 (12)
C110.0284 (19)0.0325 (19)0.036 (2)0.0034 (15)0.0105 (16)0.0014 (15)
C120.033 (2)0.0269 (18)0.0282 (19)0.0003 (15)0.0059 (15)0.0050 (14)
C130.038 (2)0.0302 (19)0.0275 (19)0.0110 (15)0.0031 (16)0.0033 (15)
C140.0293 (19)0.0318 (18)0.0233 (18)0.0053 (14)0.0026 (14)0.0048 (14)
N120.0272 (16)0.0346 (17)0.0339 (17)0.0089 (12)0.0051 (13)0.0012 (13)
N20.0197 (14)0.0373 (16)0.0228 (15)0.0009 (12)0.0006 (11)0.0048 (12)
C210.0221 (17)0.0331 (19)0.0269 (18)0.0007 (14)0.0019 (14)0.0116 (14)
C220.0241 (17)0.0276 (18)0.0246 (18)0.0003 (13)0.0029 (14)0.0024 (14)
V10.0137 (3)0.0161 (3)0.0170 (3)0.00222 (19)0.0011 (2)0.00265 (19)
V20.0208 (3)0.0146 (3)0.0218 (3)0.0004 (2)0.0010 (2)0.0017 (2)
V30.0134 (3)0.0175 (3)0.0178 (3)0.00080 (19)0.0021 (2)0.00123 (19)
V40.0163 (3)0.0187 (3)0.0188 (3)0.0003 (2)0.0020 (2)0.0033 (2)
V50.0139 (3)0.0150 (3)0.0134 (3)0.00147 (18)0.00043 (19)0.00092 (18)
O10.0187 (11)0.0268 (12)0.0260 (13)0.0034 (9)0.0035 (9)0.0029 (9)
O20.0351 (14)0.0176 (11)0.0343 (14)0.0003 (10)0.0015 (11)0.0074 (10)
O30.0237 (12)0.0294 (12)0.0259 (13)0.0007 (9)0.0065 (10)0.0079 (10)
O40.0192 (11)0.0239 (11)0.0158 (11)0.0009 (9)0.0029 (9)0.0014 (9)
O50.0176 (11)0.0168 (11)0.0214 (11)0.0016 (8)0.0006 (9)0.0016 (8)
O60.0207 (11)0.0172 (11)0.0213 (12)0.0023 (8)0.0021 (9)0.0025 (8)
O70.0180 (11)0.0277 (12)0.0269 (12)0.0003 (9)0.0082 (9)0.0025 (9)
O80.0177 (11)0.0209 (11)0.0161 (11)0.0017 (8)0.0003 (8)0.0047 (8)
O90.0206 (11)0.0173 (11)0.0236 (12)0.0014 (8)0.0008 (9)0.0015 (8)
O100.0124 (10)0.0168 (10)0.0160 (10)0.0019 (8)0.0001 (8)0.0006 (8)
O110.0222 (11)0.0168 (10)0.0174 (11)0.0013 (8)0.0009 (9)0.0038 (8)
O120.0134 (10)0.0184 (11)0.0215 (11)0.0009 (8)0.0019 (8)0.0011 (8)
O130.0166 (10)0.0167 (10)0.0143 (10)0.0001 (8)0.0015 (8)0.0002 (8)
O140.0135 (10)0.0141 (10)0.0160 (10)0.0011 (8)0.0009 (8)0.0002 (8)
O1W0.0436 (16)0.0306 (14)0.0204 (13)0.0098 (11)0.0004 (11)0.0018 (10)
O2W0.0540 (18)0.0337 (15)0.0348 (16)0.0158 (13)0.0115 (13)0.0020 (12)
O3W0.0418 (16)0.0315 (14)0.0330 (15)0.0028 (12)0.0020 (12)0.0072 (11)
Geometric parameters (Å, º) top
N11—C111.490 (4)V1—O13ii2.0080 (19)
N11—H1A0.8900V1—O142.2377 (19)
N11—H1B0.8900V2—O21.604 (2)
N11—H1C0.8900V2—O51.910 (2)
C11—C121.509 (5)V2—O61.853 (2)
C11—H11A0.9700V2—O91.861 (2)
C11—H11B0.9700V2—O111.998 (2)
C12—C131.511 (5)V2—O142.3429 (19)
C12—H12A0.9700V3—O61.837 (2)
C12—H12B0.9700V3—O71.611 (2)
C13—C141.508 (4)V3—O10ii1.9939 (19)
C13—H13B0.9700V3—O121.819 (2)
C13—H13A0.9700V3—O132.024 (2)
C14—N121.480 (4)V3—O142.2558 (19)
C14—H14A0.9700V4—O31.609 (2)
C14—H14B0.9700V4—O4ii2.106 (2)
N12—H2C0.8900V4—O81.864 (2)
N12—H2B0.8900V4—O91.810 (2)
N12—H2A0.8900V4—O121.890 (2)
N2—C211.478 (4)V4—O142.292 (2)
N2—H21N0.8900V5—O41.675 (2)
N2—H22N0.8900V5—O101.944 (2)
N2—H23N0.8900V5—O111.6998 (19)
C21—C221.507 (4)V5—O131.917 (2)
C21—H21A0.9700V5—O142.171 (2)
C21—H21B0.9700V5—O14ii2.0713 (19)
C22—C22i1.510 (6)O1W—H11W0.826 (18)
C22—H22A0.9700O1W—H12W0.832 (18)
C22—H22B0.9700O2W—H21W0.838 (18)
V1—O11.609 (2)O2W—H22W0.852 (18)
V1—O51.812 (2)O3W—H31W0.837 (18)
V1—O81.822 (2)O3W—H32W0.826 (18)
V1—O102.013 (2)
C11—N11—H1A109.5O12—V3—O1480.30 (8)
C11—N11—H1B109.5O6—V3—O1480.23 (8)
H1A—N11—H1B109.5O10ii—V3—O1475.84 (7)
C11—N11—H1C109.5O13—V3—O1475.51 (7)
H1A—N11—H1C109.5O7—V3—V1ii89.70 (8)
H1B—N11—H1C109.5O12—V3—V1ii130.58 (7)
N11—C11—C12110.7 (3)O6—V3—V1ii127.87 (7)
N11—C11—H11A109.5O10ii—V3—V1ii39.89 (6)
C12—C11—H11A109.5O13—V3—V1ii39.89 (6)
N11—C11—H11B109.5O14—V3—V1ii84.49 (5)
C12—C11—H11B109.5O7—V3—V4136.97 (8)
H11A—C11—H11B108.1O12—V3—V433.72 (6)
C11—C12—C13113.6 (3)O6—V3—V482.72 (7)
C11—C12—H12A108.9O10ii—V3—V488.55 (6)
C13—C12—H12A108.9O13—V3—V4122.85 (6)
C11—C12—H12B108.9O14—V3—V447.34 (5)
C13—C12—H12B108.9V1ii—V3—V4120.23 (2)
H12A—C12—H12B107.7O3—V4—O9103.45 (11)
C14—C13—C12112.2 (3)O3—V4—O8102.06 (10)
C14—C13—H13B109.2O9—V4—O893.31 (9)
C12—C13—H13B109.2O3—V4—O12100.93 (10)
C14—C13—H13A109.2O9—V4—O1292.81 (9)
C12—C13—H13A109.2O8—V4—O12154.09 (9)
H13B—C13—H13A107.9O3—V4—O4ii100.14 (10)
N12—C14—C13111.5 (3)O9—V4—O4ii156.39 (9)
N12—C14—H14A109.3O8—V4—O4ii82.31 (8)
C13—C14—H14A109.3O12—V4—O4ii82.04 (8)
N12—C14—H14B109.3O3—V4—O14174.06 (10)
C13—C14—H14B109.3O9—V4—O1482.46 (8)
H14A—C14—H14B108.0O8—V4—O1477.97 (8)
C14—N12—H2C109.5O12—V4—O1477.93 (8)
C14—N12—H2B109.5O4ii—V4—O1473.94 (7)
H2C—N12—H2B109.5O3—V4—V5ii131.55 (8)
C14—N12—H2A109.5O9—V4—V5ii124.99 (7)
H2C—N12—H2A109.5O8—V4—V5ii77.74 (6)
H2B—N12—H2A109.5O12—V4—V5ii78.14 (6)
C21—N2—H21N109.5O4ii—V4—V5ii31.41 (6)
C21—N2—H22N109.5O14—V4—V5ii42.53 (5)
H21N—N2—H22N109.5O3—V4—V2136.87 (8)
C21—N2—H23N109.5O9—V4—V233.43 (7)
H21N—N2—H23N109.5O8—V4—V286.31 (7)
H22N—N2—H23N109.5O12—V4—V285.05 (6)
N2—C21—C22111.5 (3)O4ii—V4—V2122.96 (6)
N2—C21—H21A109.3O14—V4—V249.03 (5)
C22—C21—H21A109.3V5ii—V4—V291.565 (18)
N2—C21—H21B109.3O3—V4—V1134.45 (8)
C22—C21—H21B109.3O9—V4—V182.15 (7)
H21A—C21—H21B108.0O8—V4—V132.60 (6)
C21—C22—C22i111.6 (3)O12—V4—V1124.17 (6)
C21—C22—H22A109.3O4ii—V4—V181.82 (6)
C22i—C22—H22A109.3O14—V4—V146.25 (5)
C21—C22—H22B109.3V5ii—V4—V161.387 (16)
C22i—C22—H22B109.3V2—V4—V161.138 (16)
H22A—C22—H22B108.0O3—V4—V3133.08 (8)
O1—V1—O5103.74 (10)O9—V4—V382.37 (7)
O1—V1—O8101.72 (10)O8—V4—V3124.31 (6)
O5—V1—O895.91 (9)O12—V4—V332.29 (6)
O1—V1—O13ii99.01 (10)O4ii—V4—V381.10 (6)
O5—V1—O13ii154.84 (9)O14—V4—V346.36 (5)
O8—V1—O13ii89.80 (9)V5ii—V4—V361.368 (16)
O1—V1—O10100.34 (10)V2—V4—V360.647 (16)
O5—V1—O1089.22 (9)V1—V4—V392.385 (19)
O8—V1—O10155.43 (9)O4—V5—O11106.13 (10)
O13ii—V1—O1076.13 (8)O4—V5—O1399.02 (9)
O1—V1—O14174.25 (9)O11—V5—O1396.92 (9)
O5—V1—O1481.32 (8)O4—V5—O1098.12 (9)
O8—V1—O1480.26 (8)O11—V5—O1094.90 (9)
O13ii—V1—O1475.53 (7)O13—V5—O10155.56 (9)
O10—V1—O1476.79 (7)O4—V5—O14ii89.35 (9)
O1—V1—V3ii89.53 (8)O11—V5—O14ii164.47 (9)
O5—V1—V3ii128.65 (7)O13—V5—O14ii81.52 (8)
O8—V1—V3ii130.08 (7)O10—V5—O14ii81.38 (8)
O13ii—V1—V3ii40.28 (6)O4—V5—O14167.59 (9)
O10—V1—V3ii39.42 (6)O11—V5—O1486.27 (9)
O14—V1—V3ii85.11 (5)O13—V5—O1479.71 (8)
O1—V1—V4134.89 (8)O10—V5—O1479.81 (8)
O5—V1—V483.25 (7)O14ii—V5—O1478.24 (8)
O8—V1—V433.44 (6)O4—V5—V4ii40.92 (7)
O13ii—V1—V488.32 (6)O11—V5—V4ii147.04 (7)
O10—V1—V4124.52 (6)O13—V5—V4ii90.78 (6)
O14—V1—V447.73 (5)O10—V5—V4ii90.83 (6)
V3ii—V1—V4121.00 (2)O14ii—V5—V4ii48.43 (5)
O2—V2—O6103.25 (11)O14—V5—V4ii126.68 (5)
O2—V2—O9103.41 (11)O4—V5—V2143.01 (7)
O6—V2—O990.59 (9)O11—V5—V236.89 (7)
O2—V2—O5102.27 (11)O13—V5—V287.90 (6)
O6—V2—O5153.96 (9)O10—V5—V288.83 (6)
O9—V2—O588.49 (9)O14ii—V5—V2127.64 (6)
O2—V2—O11101.11 (10)O14—V5—V249.40 (5)
O6—V2—O1186.34 (9)V4ii—V5—V2176.05 (2)
O9—V2—O11155.34 (9)V5—O4—V4ii107.67 (10)
O5—V2—O1183.76 (9)V1—O5—V2114.96 (10)
O2—V2—O14176.41 (10)V3—O6—V2115.83 (11)
O6—V2—O1477.59 (8)V1—O8—V4113.96 (11)
O9—V2—O1480.03 (8)V4—O9—V2114.16 (11)
O5—V2—O1476.63 (8)V5—O10—V3ii106.27 (9)
O11—V2—O1475.41 (7)V5—O10—V1107.93 (9)
O2—V2—V5131.81 (9)V3ii—O10—V1100.69 (9)
O6—V2—V579.82 (6)V5—O11—V2112.40 (11)
O9—V2—V5124.76 (7)V3—O12—V4113.98 (10)
O5—V2—V579.40 (6)V5—O13—V1ii106.31 (9)
O11—V2—V530.71 (6)V5—O13—V3109.36 (9)
O14—V2—V544.73 (5)V1ii—O13—V399.84 (9)
O2—V2—V4135.82 (9)V5ii—O14—V5101.76 (8)
O6—V2—V483.31 (7)V5ii—O14—V193.52 (8)
O9—V2—V432.41 (6)V5—O14—V193.07 (7)
O5—V2—V482.05 (6)V5ii—O14—V393.37 (7)
O11—V2—V4123.01 (6)V5—O14—V393.16 (7)
O14—V2—V447.63 (5)V1—O14—V3169.59 (9)
V5—V2—V492.353 (18)V5ii—O14—V489.03 (7)
O7—V3—O12103.53 (10)V5—O14—V4169.21 (9)
O7—V3—O6103.55 (10)V1—O14—V486.02 (7)
O12—V3—O695.37 (9)V3—O14—V486.30 (7)
O7—V3—O10ii99.59 (10)V5ii—O14—V2172.36 (10)
O12—V3—O10ii90.71 (9)V5—O14—V285.87 (7)
O6—V3—O10ii153.92 (9)V1—O14—V286.49 (6)
O7—V3—O13100.05 (10)V3—O14—V285.65 (7)
O12—V3—O13154.65 (9)V4—O14—V283.34 (6)
O6—V3—O1387.99 (9)H11W—O1W—H12W112 (3)
O10ii—V3—O1376.20 (8)H21W—O2W—H22W108 (3)
O7—V3—O14174.19 (9)H31W—O3W—H32W110 (3)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N11—H1A···O8iii0.891.892.785 (3)178
N11—H1B···O1Wiv0.892.052.817 (4)144
N11—H1C···O1Wi0.891.972.845 (4)167
N12—H2A···O3Wv0.891.842.729 (4)173
N12—H2B···O100.891.932.810 (3)168
N12—H2C···O3iii0.892.583.308 (4)140
N12—H2C···O50.892.542.938 (4)108
N2—H21N···O12iii0.891.922.815 (3)179
N2—H22N···O1vi0.892.342.890 (3)120
N2—H22N···O7vii0.892.243.076 (3)156
N2—H23N···O20.892.153.019 (4)164
O1W—H11W···O13vii0.83 (2)1.89 (2)2.716 (3)175 (4)
O1W—H12W···O2W0.83 (2)1.95 (2)2.748 (3)161 (3)
O2W—H21W···O6vii0.84 (2)2.01 (2)2.774 (3)152 (4)
O2W—H22W···O5i0.85 (2)1.95 (2)2.780 (3)165 (4)
O3W—H31W···O9i0.84 (2)1.94 (2)2.744 (3)162 (4)
O3W—H32W···O2W0.83 (2)2.05 (2)2.833 (4)157 (4)
C13—H13B···O3iii0.972.503.409 (4)155
C13—H13B···O8iii0.972.583.217 (4)123
C14—H14B···O10.972.493.270 (4)137
C21—H21A···O3W0.972.563.335 (4)136
C21—H21B···O3iii0.972.573.216 (4)124
Symmetry codes: (i) x+1, y+1, z+1; (iii) x1/2, y+1/2, z+1/2; (iv) x1, y, z; (v) x+1/2, y1/2, z+3/2; (vi) x+1/2, y+1/2, z+1/2; (vii) x+3/2, y+1/2, z+3/2.
 

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