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(NH4)2[Ni(H2O)6]3(HPO3)4 is a member of the isotypic (NH4)2[T(H2O)6]3(HPO3)4 family, where T = Co, Ni or Mg. The structure of (NH4)2[Ni(H2O)6]3(HPO3)4 is composed of the units [Ni(H2O)6]2+, (HPO3)2- and NH4+, which inter­act via an intricate network of hydrogen bonds. One of the Ni atoms is located at a site of 2/m symmetry, whereas the other central atoms, viz. the second Ni, the two P and ammonium N atom, are located at sites of m symmetry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805021720/wm6080sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805021720/wm6080Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](P-O) = 0.002 Å
  • R factor = 0.020
  • wR factor = 0.060
  • Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2004); cell refinement: CrysAlis RED (Oxford Diffraction, 2004); data reduction: CrysAlis RED; program(s) used to solve structure: SIR2002 (Burla et al., 2003); program(s) used to refine structure: JANA2000 (Petricek et al., 2000); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: JANA2000.

Diammonium tris[hexaaquanickel(II)] tetrakis[hydrogenphosphate(III)] top
Crystal data top
(NH4)2[Ni(H2O)6]3(HPO3)4F(000) = 892
Mr = 856.3Dx = 1.928 Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71069 Å
Hall symbol: -C 2yCell parameters from 9240 reflections
a = 34.1405 (15) Åθ = 3.3–26.4°
b = 7.0197 (3) ŵ = 2.22 mm1
c = 6.1550 (3) ÅT = 296 K
β = 91.371 (4)°Block, colorless
V = 1474.66 (12) Å30.17 × 0.13 × 0.06 mm
Z = 2
Data collection top
Oxford Diffraction CCD
diffractometer
1642 independent reflections
Radiation source: X-ray tube1377 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.024
Detector resolution: 8.3438 pixels mm-1θmax = 26.4°, θmin = 3.3°
ω scansh = 4242
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2004)
k = 88
Tmin = 0.578, Tmax = 0.776l = 77
9240 measured reflections
Refinement top
Refinement on F215 constraints
R[F > 3σ(F)] = 0.020H atoms treated by a mixture of independent and constrained refinement
wR(F) = 0.060Weighting scheme based on measured s.u.'s w = 1/[σ2(I) + 0.0016I2]
S = 1.08(Δ/σ)max = 0.001
1642 reflectionsΔρmax = 0.41 e Å3
143 parametersΔρmin = 0.27 e Å3
13 restraints
Special details top

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors are based on F, with F set to zero for negative F2. The threshold expression of F2 > n*σ(F2) is used only for calculating R-factors etc. and is not relevant to the choice of reflections for refinement.

The hydrogen atoms were localized from the difference Fourier map. Their coordinates were refined independently. The O—H distances were restrained to 0.82 Å with σ 0.01. The N—H distances were restrained to 0.87 Å with σ 0.01. The isotropic temperature parameters of hydrogen atoms were calculated as 1.2*Ueq of the parent atom.

The program used for refinement, Jana2000, uses the weighting scheme based on the experimental expectations, see _refine_ls_weighting_details, that does not force S to be one. Therefore the values of S are usually larger then the ones from the SHELX program.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
P10.047159 (18)00.34182 (10)0.01445 (19)
P20.205272 (19)0.50.38138 (10)0.01521 (19)
Ni10.166658 (9)00.75185 (5)0.01621 (11)
Ni200.500.01638 (14)
O10.05781 (4)0.18031 (18)0.4679 (2)0.0213 (4)
O20.06364 (5)00.1138 (3)0.0216 (6)
O30.16078 (5)0.50.4108 (3)0.0236 (6)
O40.21902 (4)0.31857 (19)0.2693 (2)0.0215 (4)
O50.18991 (6)00.4425 (3)0.0212 (6)
O60.20454 (4)0.2109 (2)0.8475 (2)0.0243 (4)
O70.14102 (6)01.0527 (3)0.0424 (8)
O80.12926 (4)0.2196 (2)0.6565 (2)0.0215 (4)
O90.03594 (5)0.2958 (2)0.1279 (2)0.0279 (4)
O100.03699 (7)0.50.2646 (3)0.0345 (7)
N10.11724 (8)0.50.0156 (4)0.0309 (8)
H10.0085 (8)00.320 (4)0.0173*
H20.2209 (8)0.50.561 (4)0.0182*
H50.2024 (5)0.093 (2)0.408 (3)0.0254*
H610.2261 (4)0.212 (3)0.793 (3)0.0292*
H620.2067 (7)0.239 (3)0.9737 (17)0.0292*
H710.1538 (9)01.166 (3)0.0509*
H720.1177 (4)01.077 (6)0.0509*
H810.1396 (6)0.299 (2)0.576 (3)0.0258*
H820.1080 (4)0.199 (3)0.595 (3)0.0258*
H910.0436 (6)0.204 (2)0.059 (3)0.0335*
H920.0372 (7)0.274 (3)0.2570 (17)0.0335*
H1000.0421 (7)0.406 (2)0.337 (3)0.0414*
H1100.1298 (9)0.50.141 (3)0.037*
H1120.1218 (6)0.594 (2)0.074 (3)0.037*
H1130.0936 (5)0.50.065 (5)0.037*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
P10.0135 (3)0.0166 (3)0.0133 (3)00.0001 (2)0
P20.0150 (3)0.0156 (3)0.0151 (3)00.0016 (3)0
Ni10.01300 (18)0.0204 (2)0.01529 (18)00.00040 (13)0
Ni20.0195 (3)0.0157 (3)0.0139 (2)00.00000 (18)0
O10.0266 (7)0.0167 (7)0.0203 (6)0.0002 (6)0.0031 (5)0.0018 (5)
O20.0223 (10)0.0272 (10)0.0153 (9)00.0029 (7)0
O30.0154 (9)0.0273 (11)0.0282 (10)00.0043 (8)0
O40.0229 (7)0.0176 (7)0.0240 (6)0.0003 (6)0.0048 (5)0.0040 (6)
O50.0249 (11)0.0155 (10)0.0235 (10)00.0066 (8)0
O60.0174 (7)0.0341 (8)0.0214 (7)0.0045 (6)0.0014 (6)0.0074 (6)
O70.0157 (10)0.094 (2)0.0173 (10)00.0019 (8)0
O80.0143 (7)0.0233 (8)0.0269 (7)0.0009 (6)0.0011 (5)0.0021 (6)
O90.0421 (9)0.0242 (8)0.0176 (7)0.0120 (7)0.0058 (6)0.0009 (6)
O100.0604 (15)0.0150 (11)0.0270 (11)00.0245 (11)0
N10.0294 (14)0.0354 (15)0.0278 (14)00.0001 (11)0
Geometric parameters (Å, º) top
P1—O11.5240 (13)O4—O52.6790 (17)
P1—O1i1.5240 (13)O4—O6viii2.7311 (18)
P1—O21.5245 (19)O4—O6ix2.7372 (18)
P1—H11.32 (3)O5—O62.932 (2)
P2—O31.5342 (19)O5—O6i2.932 (2)
P2—O41.5278 (14)O5—O7vi2.890 (3)
P2—O4ii1.5278 (14)O5—O82.920 (2)
P2—H21.22 (3)O5—O8i2.920 (2)
Ni1—O52.0801 (19)O5—H50.812 (16)
Ni1—O62.0433 (14)O5—H5i0.812 (16)
Ni1—O6i2.0433 (14)O6—O6i2.961 (2)
Ni1—O72.067 (2)O6—O72.936 (2)
Ni1—O82.0770 (13)O6—O8i2.8012 (18)
Ni1—O8i2.0770 (13)O6—H610.817 (15)
Ni2—O92.0557 (15)O6—H620.803 (12)
Ni2—O9iii2.0557 (15)O7—O82.905 (2)
Ni2—O9iv2.0557 (15)O7—O8i2.905 (2)
Ni2—O9ii2.0557 (15)O7—H710.81 (2)
Ni2—O102.037 (2)O7—H720.813 (15)
Ni2—O10iii2.037 (2)O8—N1x2.995 (3)
O1—O1i2.5314 (18)O8—H810.828 (18)
O1—O22.5321 (19)O8—H820.824 (14)
O1—O82.6906 (18)O9—O9iv2.947 (2)
O1—O9v2.7378 (18)O9—O9ii2.867 (2)
O1—O102.6577 (17)O9—O102.977 (3)
O2—O7vi2.678 (3)O9—O10iii2.809 (2)
O2—O9vii2.7111 (18)O9—H910.815 (18)
O2—O9iv2.7111 (18)O9—H920.811 (11)
O3—O42.533 (2)O10—H1000.811 (17)
O3—O4ii2.533 (2)O10—H100ii0.811 (17)
O3—O82.7199 (19)N1—H1100.87 (2)
O3—O8ii2.7199 (19)N1—H1120.876 (17)
O3—N12.820 (3)N1—H112ii0.876 (17)
O4—O4ii2.5472 (19)N1—H1130.870 (19)
O1—P1—O1i112.30 (8)O4xiii—O6—O4xii96.81 (5)
O1—P1—O2112.32 (6)O4xiii—O6—O5165.70 (7)
O1—P1—H1106.1 (6)O4xiii—O6—O6i106.03 (6)
O1—P1—H1xi77.5 (3)O4xiii—O6—O781.36 (6)
O1i—P1—O1112.30 (8)O4xiii—O6—O8i122.35 (6)
O1i—P1—O2112.32 (6)O5—O6—O6i59.67 (4)
O1i—P1—H1106.1 (6)O5—O6—O789.92 (6)
O1i—P1—H1xi77.5 (3)O5—O6—O8i61.19 (5)
O2—P1—H1107.1 (11)O5—O6—H6177.9 (14)
O2—P1—H1xi159.9 (5)O5—O6—H62163.1 (15)
O3—P2—O4111.66 (6)O6i—O6—O8i91.25 (6)
O3—P2—O4ii111.66 (6)O6i—O6—H6190.4 (16)
O3—P2—H2107.9 (13)O6i—O6—H62104.3 (15)
O4—P2—O4ii112.95 (8)O8i—O6—H61130.8 (13)
O4—P2—H2106.1 (6)O8i—O6—H62117.5 (16)
O4ii—P2—O4112.95 (8)H61—O6—H62110 (2)
O4ii—P2—H2106.1 (6)Ni1—O7—O2x124.48 (10)
O5—Ni1—O690.63 (5)Ni1—O7—O5x119.69 (9)
O5—Ni1—O6i90.63 (5)Ni1—O7—H71122 (2)
O5—Ni1—O7177.38 (8)Ni1—O7—H72127 (3)
O5—Ni1—O889.25 (5)O2x—O7—O5x115.83 (9)
O5—Ni1—O8i89.25 (5)O2x—O7—O6143.31 (6)
O6—Ni1—O6i92.85 (6)O2x—O7—O6i143.31 (6)
O6—Ni1—O791.17 (5)O2x—O7—O890.05 (7)
O6—Ni1—O8178.51 (5)O2x—O7—O8i90.05 (7)
O6—Ni1—O8i85.66 (5)O2x—O7—H71113 (2)
O6i—Ni1—O692.85 (6)O5x—O7—O686.52 (7)
O6i—Ni1—O791.17 (5)O5x—O7—O6i86.52 (7)
O6i—Ni1—O885.66 (5)O5x—O7—O8139.69 (6)
O6i—Ni1—O8i178.51 (5)O5x—O7—O8i139.69 (6)
O7—Ni1—O889.00 (5)O5x—O7—H72113 (3)
O7—Ni1—O8i89.00 (5)O6—O7—O6i60.56 (6)
O8—Ni1—O8i95.82 (5)O6—O7—O889.72 (7)
O8i—Ni1—O895.82 (5)O6—O7—O8i57.32 (5)
O9—Ni2—O9iii180O6—O7—H7188.9 (18)
O9—Ni2—O9iv91.57 (6)O6—O7—H72144.6 (13)
O9—Ni2—O9ii88.43 (6)O6i—O7—O660.56 (6)
O9—Ni2—O1093.34 (6)O6i—O7—O857.32 (5)
O9—Ni2—O10iii86.66 (6)O6i—O7—O8i89.72 (7)
O9iii—Ni2—O9180O6i—O7—H7188.9 (18)
O9iii—Ni2—O9iv88.43 (6)O6i—O7—H72144.6 (13)
O9iii—Ni2—O9ii91.57 (6)O8—O7—O8i64.10 (6)
O9iii—Ni2—O1086.66 (6)O8—O7—H71141.2 (11)
O9iii—Ni2—O10iii93.34 (6)O8—O7—H7292 (2)
O9iv—Ni2—O991.57 (6)O8i—O7—O864.10 (6)
O9iv—Ni2—O9iii88.43 (6)O8i—O7—H71141.2 (11)
O9iv—Ni2—O9ii180O8i—O7—H7292 (2)
O9iv—Ni2—O1086.66 (6)H71—O7—H72111 (3)
O9iv—Ni2—O10iii93.34 (6)Ni1—O8—O1126.21 (7)
O9iv—Ni2—H9181.0 (4)Ni1—O8—O3116.46 (6)
O9ii—Ni2—O988.43 (6)Ni1—O8—N1x111.93 (7)
O9ii—Ni2—O9iii91.57 (6)Ni1—O8—H81113.6 (13)
O9ii—Ni2—O9iv180Ni1—O8—H82122.2 (16)
O9ii—Ni2—O1093.34 (6)O1—O8—O3101.58 (6)
O9ii—Ni2—O10iii86.66 (6)O1—O8—O5113.36 (6)
O10—Ni2—O10iii180O1—O8—O6i172.82 (7)
O10iii—Ni2—O10180O1—O8—O7114.44 (7)
P1—O1—O8120.51 (7)O1—O8—N1x104.30 (7)
P1—O1—O9v129.91 (8)O1—O8—H81101.7 (13)
P1—O1—O10113.82 (7)O3—O8—O580.62 (5)
O1i—O1—O260.01 (4)O3—O8—O6i82.99 (6)
O1i—O1—O895.88 (6)O3—O8—O7143.35 (7)
O1i—O1—O9v107.22 (6)O3—O8—N1x89.87 (6)
O1i—O1—O10147.61 (7)O3—O8—H82102.9 (14)
O2—O1—O8109.49 (7)O5—O8—O6i61.61 (5)
O2—O1—O9v163.53 (7)O5—O8—O790.76 (6)
O2—O1—O1092.44 (6)O5—O8—N1x142.26 (8)
O8—O1—O9v80.88 (5)O5—O8—H8176.6 (13)
O8—O1—O10110.25 (7)O5—O8—H82109.2 (13)
O9v—O1—O1095.86 (7)O6i—O8—O761.91 (6)
P1—O2—O7vi121.09 (10)O6i—O8—N1x81.09 (7)
P1—O2—O9vii111.93 (7)O6i—O8—H8182.4 (13)
P1—O2—O9iv111.93 (7)O6i—O8—H82168.5 (15)
O1—O2—O1i59.98 (6)O7—O8—N1x75.40 (5)
O1—O2—O7vi102.64 (7)O7—O8—H81143.8 (13)
O1—O2—O9vii145.23 (8)O7—O8—H82113.5 (14)
O1—O2—O9iv93.20 (5)N1x—O8—H8194.0 (12)
O1i—O2—O159.98 (6)N1x—O8—H82108.5 (14)
O1i—O2—O7vi102.64 (7)H81—O8—H82102.7 (19)
O1i—O2—O9vii93.20 (5)Ni2—O9—O1v137.11 (7)
O1i—O2—O9iv145.23 (8)Ni2—O9—O2vii121.84 (7)
O7vi—O2—O9vii104.80 (6)Ni2—O9—H91122.8 (15)
O7vi—O2—O9iv104.80 (6)Ni2—O9—H92123.5 (16)
O9vii—O2—O9iv99.97 (7)O1v—O9—O2vii99.95 (6)
O9iv—O2—O9vii99.97 (7)O1v—O9—O9iv137.24 (7)
P2—O3—O8118.14 (7)O1v—O9—O9ii107.22 (6)
P2—O3—O8ii118.14 (7)O1v—O9—O1097.47 (6)
P2—O3—N1113.65 (11)O1v—O9—O10iii159.18 (8)
O4—O3—O4ii60.36 (6)O1v—O9—H9198.5 (14)
O4—O3—O898.72 (4)O2vii—O9—O9iv89.48 (6)
O4—O3—O8ii151.55 (8)O2vii—O9—O9ii139.98 (7)
O4—O3—N196.04 (8)O2vii—O9—O10143.35 (8)
O4—O3—H254.6 (6)O2vii—O9—O10iii85.52 (5)
O4ii—O3—O460.36 (6)O2vii—O9—H92111.6 (16)
O4ii—O3—O8151.55 (8)O9iv—O9—O9ii90
O4ii—O3—O8ii98.72 (4)O9iv—O9—O1056.60 (6)
O4ii—O3—N196.04 (8)O9iv—O9—O10iii62.25 (6)
O8—O3—O8ii92.73 (7)O9iv—O9—H9189.0 (15)
O8—O3—N1105.80 (7)O9iv—O9—H92126.0 (16)
O8—O3—H298.2 (5)O9ii—O9—O9iv90
O8ii—O3—O892.73 (7)O9ii—O9—O1061.22 (5)
O8ii—O3—N1105.80 (7)O9ii—O9—O10iii59.31 (4)
P2—O4—O5113.27 (7)O9ii—O9—H91142.6 (13)
P2—O4—O6viii119.20 (8)O9ii—O9—H92100.8 (17)
P2—O4—O6ix127.45 (8)O10—O9—O10iii89.48 (7)
O3—O4—O4ii59.82 (5)O10—O9—H91141.9 (15)
O3—O4—O588.91 (6)O10—O9—H9282.9 (16)
O3—O4—O6viii153.05 (7)O10iii—O9—O1089.48 (7)
O3—O4—O6ix109.84 (7)O10iii—O9—H9187.6 (13)
O4ii—O4—O5146.59 (7)O10iii—O9—H92159.7 (17)
O4ii—O4—O6viii94.34 (6)H91—O9—H92110 (2)
O4ii—O4—O6ix106.03 (6)Ni2—O10—O1122.01 (5)
O5—O4—O6viii114.05 (7)Ni2—O10—O1ii122.01 (5)
O5—O4—O6ix94.97 (6)Ni2—O10—H100124.1 (14)
O6viii—O4—O6ix83.19 (5)Ni2—O10—H100ii124.1 (14)
O6ix—O4—O6viii83.19 (5)O1—O10—O1ii115.21 (9)
Ni1—O5—O4121.18 (5)O1—O10—O986.50 (5)
Ni1—O5—O4i121.18 (5)O1—O10—O9iii146.47 (8)
Ni1—O5—O7vi122.31 (9)O1—O10—O9iv88.37 (5)
Ni1—O5—H5116.9 (14)O1—O10—O9ii138.77 (9)
Ni1—O5—H5i116.9 (14)O1—O10—H100ii111.9 (13)
O4—O5—O4i113.18 (8)O1ii—O10—O1115.21 (9)
O4—O5—O6134.64 (8)O1ii—O10—O9138.77 (9)
O4—O5—O6i81.93 (5)O1ii—O10—O9iii88.37 (5)
O4—O5—O7vi83.22 (6)O1ii—O10—O9iv146.47 (8)
O4—O5—O890.73 (4)O1ii—O10—O9ii86.50 (5)
O4—O5—O8i153.37 (7)O9—O10—O9iii90.52 (7)
O4—O5—H5111.6 (12)O9—O10—O9iv61.15 (5)
O4i—O5—O4113.18 (8)O9—O10—O9ii57.57 (6)
O4i—O5—O681.93 (5)O9—O10—H10086.1 (15)
O4i—O5—O6i134.64 (8)O9—O10—H100ii135.5 (16)
O4i—O5—O7vi83.22 (6)O9iii—O10—O990.52 (7)
O4i—O5—O8153.37 (7)O9iii—O10—O9iv61.38 (6)
O4i—O5—O8i90.73 (4)O9iii—O10—O9ii61.15 (5)
O4i—O5—H5i111.6 (12)O9iii—O10—H100152.3 (14)
O6—O5—O6i60.65 (5)O9iii—O10—H100ii93.3 (13)
O6—O5—O7vi142.12 (6)O9iv—O10—O961.15 (5)
O6—O5—O889.50 (6)O9iv—O10—O9iii61.38 (6)
O6—O5—O8i57.20 (5)O9iv—O10—O9ii90.52 (7)
O6—O5—H574.6 (14)O9iv—O10—H10093.3 (13)
O6—O5—H5i123.3 (14)O9iv—O10—H100ii152.3 (14)
O6i—O5—O660.65 (5)O9ii—O10—O957.57 (6)
O6i—O5—O7vi142.12 (6)O9ii—O10—O9iii61.15 (5)
O6i—O5—O857.20 (5)O9ii—O10—O9iv90.52 (7)
O6i—O5—O8i89.50 (6)O9ii—O10—H100135.5 (16)
O6i—O5—H5123.3 (14)O9ii—O10—H100ii86.1 (15)
O6i—O5—H5i74.6 (14)H100—O10—H100ii108.2 (18)
O7vi—O5—O888.44 (7)O3—N1—O8vi123.90 (8)
O7vi—O5—O8i88.44 (7)O3—N1—O8xiv123.90 (8)
O7vi—O5—H594.6 (14)O3—N1—H112116.5 (13)
O7vi—O5—H5i94.6 (14)O3—N1—H112ii116.5 (13)
O8—O5—O8i63.71 (6)O3—N1—H113100 (2)
O8—O5—H5157.7 (13)O8vi—N1—O8xiv82.17 (8)
O8—O5—H5i94.2 (12)O8vi—N1—H110125.3 (11)
O8i—O5—O863.71 (6)O8vi—N1—H11290
O8i—O5—H594.2 (12)O8vi—N1—H113113.8 (14)
O8i—O5—H5i157.7 (13)O8xiv—N1—O8vi82.17 (8)
H5—O5—H5i107.6 (17)O8xiv—N1—H110125.3 (11)
Ni1—O6—O4xii118.13 (7)O8xiv—N1—H112ii90
Ni1—O6—O4xiii124.90 (7)O8xiv—N1—H113113.8 (14)
Ni1—O6—H61117.2 (15)H110—N1—H112117.7 (16)
Ni1—O6—H62120.0 (15)H110—N1—H112ii117.7 (16)
O4xii—O6—O4xiii96.81 (5)H110—N1—H11398 (3)
O4xii—O6—O583.25 (6)H112—N1—H112ii97.6 (16)
O4xii—O6—O6i85.66 (5)H112—N1—H113113.6 (18)
O4xii—O6—O7142.68 (7)H112ii—N1—H11297.6 (16)
O4xii—O6—O8i139.82 (6)H112ii—N1—H113113.6 (18)
Symmetry codes: (i) x, y, z; (ii) x, y+1, z; (iii) x, y+1, z; (iv) x, y, z; (v) x, y, z+1; (vi) x, y, z1; (vii) x, y, z; (viii) x+1/2, y+1/2, z+1; (ix) x, y, z1; (x) x, y, z+1; (xi) x, y, z+1; (xii) x+1/2, y1/2, z+1; (xiii) x, y, z+1; (xiv) x, y+1, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5···O4i0.812 (16)1.891 (16)2.6790 (17)163.1 (19)
O6—H61···O4xii0.817 (15)1.932 (14)2.7311 (18)166 (2)
O6—H62···O4xiii0.803 (12)1.940 (12)2.7372 (18)172 (2)
O7—H71···O5x0.81 (2)2.08 (2)2.890 (3)176 (3)
O7—H72···O2x0.813 (15)1.865 (14)2.677 (3)176 (4)
O8—H81···O30.828 (18)1.895 (18)2.7199 (19)173.8 (18)
O8—H82···O10.824 (14)1.871 (14)2.6906 (18)173 (2)
O9—H91···O2iv0.815 (18)1.897 (18)2.7111 (18)176.2 (19)
O9—H92···O1v0.811 (11)1.963 (15)2.7378 (18)159 (2)
O10—H100···O10.811 (11)1.852 (17)2.6577 (17)172 (2)
N1—H110···O30.87 (2)1.95 (2)2.820 (3)177 (3)
N1—H112···O8xiv0.876 (16)2.133 (17)2.995 (2)168.0 (16)
N1—H113···O100.870 (19)2.31 (2)3.171 (4)168 (3)
Symmetry codes: (i) x, y, z; (iv) x, y, z; (v) x, y, z+1; (x) x, y, z+1; (xii) x+1/2, y1/2, z+1; (xiii) x, y, z+1; (xiv) x, y+1, z1.
 

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