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The title compound, 3K+·C2HN4O63-·2.5H2O, contains two diazeniumdiolate substituents which are nearly planar, with observed N-O and N-N double-bond distances in the range 1.276 (3)-1.309 (3) Å, revealing extensive double-bond delocalization over the four-atom groups. One water molecule lies on a twofold rotation axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805010834/bv6018sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805010834/bv6018Isup2.hkl
Contains datablock I

CCDC reference: 271830

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.037
  • wR factor = 0.098
  • Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............ 24.99 Deg.
Alert level C 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 PLAT213_ALERT_2_C Atom O3 has ADP max/min Ratio ............. 3.50 prolat PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.37 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3 PLAT731_ALERT_1_C Bond Calc 0.83(3), Rep 0.828(10) ...... 3.00 su-Rat O1W -H1W 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.83(3), Rep 0.830(10) ...... 3.00 su-Rat O2W -H2W 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.82(3), Rep 0.824(10) ...... 3.00 su-Rat O2W -H3W 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.83(3), Rep 0.828(10) ...... 3.00 su-Rat O1W -H1W 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.83(3), Rep 0.830(10) ...... 3.00 su-Rat O2W -H2W 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.85(3), Rep 1.847(14) ...... 2.14 su-Rat H2W -O3 1.555 5.656 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.97 Ratio PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 36.30 Deg. O6 -C2 -K1 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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: XSCANS (Bruker, 1996); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Tripotassium ethanoate-2,2-diylbis(diazeniumdiolate) 2.5-hydrate top
Crystal data top
3K+·C2HN4O63·2.5H2OF(000) = 1368
Mr = 339.41Dx = 1.978 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 27 reflections
a = 28.831 (3) Åθ = 5.0–12.5°
b = 9.3063 (12) ŵ = 1.24 mm1
c = 8.6456 (12) ÅT = 173 K
β = 100.642 (10)°Rectangular prism, colorless
V = 2279.8 (5) Å30.32 × 0.24 × 0.10 mm
Z = 8
Data collection top
Bruker P4
diffractometer
1737 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.025
Graphite monochromatorθmax = 25.0°, θmin = 2.3°
ω scansh = 134
Absorption correction: ψ scan
(North et al., 1968)
k = 111
Tmin = 0.625, Tmax = 0.883l = 1010
2403 measured reflections3 standard reflections every 97 reflections
1991 independent reflections intensity decay: 1%
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)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.098H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0492P)2 + 7.4865P]
where P = (Fo2 + 2Fc2)/3
1991 reflections(Δ/σ)max = 0.023
175 parametersΔρmax = 0.72 e Å3
5 restraintsΔρmin = 0.49 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
K10.35772 (2)0.39011 (7)0.97062 (7)0.01813 (19)
K20.50722 (3)0.23500 (9)0.48580 (10)0.0333 (2)
K30.24972 (2)0.58523 (7)0.68176 (7)0.01532 (18)
O10.35377 (7)0.3522 (2)0.2843 (2)0.0161 (4)
N10.33734 (8)0.2321 (3)0.3317 (3)0.0131 (5)
N20.31392 (9)0.1358 (3)0.2399 (3)0.0160 (5)
O20.30721 (8)0.1684 (3)0.0941 (2)0.0225 (5)
O30.41977 (10)0.1167 (3)0.5634 (4)0.0543 (10)
N30.39080 (9)0.2223 (3)0.5762 (3)0.0209 (6)
N40.40364 (9)0.3434 (3)0.6391 (3)0.0215 (6)
O40.44821 (8)0.3517 (3)0.6965 (3)0.0308 (6)
C10.34113 (10)0.2065 (3)0.5000 (3)0.0168 (6)
H10.33150.10480.51450.020*
C20.30846 (10)0.3065 (4)0.5767 (3)0.0182 (7)
O50.28639 (8)0.4013 (2)0.4934 (3)0.0233 (5)
O60.30695 (9)0.2768 (3)0.7161 (3)0.0333 (6)
O1W0.50000.0054 (4)0.25000.0395 (9)
H1W0.4743 (9)0.034 (5)0.219 (5)0.047*
O2W0.59716 (10)0.1356 (3)0.5823 (3)0.0365 (6)
H2W0.5957 (16)0.057 (2)0.537 (5)0.044*
H3W0.6201 (10)0.122 (5)0.653 (4)0.044*
O3W0.44623 (9)0.3590 (3)0.2423 (4)0.0357 (6)
H4W0.4491 (16)0.4462 (14)0.231 (5)0.043*
H5W0.4194 (7)0.344 (5)0.259 (5)0.043*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
K10.0180 (3)0.0193 (4)0.0168 (3)0.0003 (3)0.0024 (2)0.0001 (2)
K20.0252 (4)0.0345 (5)0.0405 (5)0.0037 (3)0.0071 (3)0.0011 (4)
K30.0145 (3)0.0160 (3)0.0161 (3)0.0003 (2)0.0047 (2)0.0012 (2)
O10.0178 (10)0.0141 (10)0.0177 (10)0.0035 (8)0.0064 (8)0.0022 (8)
N10.0141 (12)0.0108 (12)0.0145 (12)0.0003 (10)0.0030 (9)0.0005 (9)
N20.0152 (12)0.0182 (13)0.0148 (12)0.0017 (10)0.0033 (9)0.0031 (10)
O20.0256 (12)0.0277 (13)0.0132 (11)0.0051 (10)0.0015 (8)0.0010 (9)
O30.0421 (17)0.0245 (15)0.079 (2)0.0209 (13)0.0340 (15)0.0238 (14)
N30.0229 (14)0.0141 (13)0.0218 (13)0.0040 (11)0.0058 (11)0.0001 (10)
N40.0163 (13)0.0194 (14)0.0269 (14)0.0004 (11)0.0008 (10)0.0039 (11)
O40.0164 (11)0.0295 (13)0.0415 (14)0.0026 (10)0.0080 (10)0.0077 (11)
C10.0208 (15)0.0134 (14)0.0147 (14)0.0043 (12)0.0004 (11)0.0008 (11)
C20.0186 (16)0.0237 (16)0.0136 (14)0.0127 (13)0.0063 (12)0.0067 (13)
O50.0225 (12)0.0251 (12)0.0239 (11)0.0005 (10)0.0083 (9)0.0075 (10)
O60.0360 (14)0.0503 (17)0.0155 (11)0.0272 (12)0.0094 (10)0.0048 (11)
O1W0.030 (2)0.037 (2)0.047 (2)0.0000.0037 (17)0.000
O2W0.0440 (16)0.0248 (14)0.0396 (16)0.0001 (12)0.0052 (12)0.0062 (12)
O3W0.0247 (13)0.0260 (13)0.0591 (17)0.0040 (12)0.0149 (12)0.0067 (13)
Geometric parameters (Å, º) top
K1—O62.628 (2)N1—N21.301 (3)
K1—O1i2.758 (2)N1—C11.458 (4)
K1—O2Wii2.780 (3)N1—K3x3.122 (2)
K1—O2i2.845 (2)N2—O21.276 (3)
K1—O5iii2.861 (2)N2—K3viii2.918 (3)
K1—O1iii2.880 (2)N2—K3x3.174 (3)
K1—N4iii3.051 (3)O2—K3xi2.745 (2)
K1—O3Wi3.146 (3)O2—K1ix2.845 (2)
K1—C2iii3.363 (3)O2—K3x3.008 (2)
K1—N43.400 (3)O3—N31.307 (4)
K1—K3iii3.8961 (10)N3—N41.277 (4)
K2—O2W2.734 (3)N3—C11.469 (4)
K2—O3W2.736 (3)N4—O41.291 (3)
K2—O3Wiv2.828 (3)N4—K1x3.051 (3)
K2—O42.922 (3)O4—K2ii3.012 (3)
K2—O1W2.934 (3)C1—C21.557 (4)
K2—O32.940 (4)C1—H11.0000
K2—O4ii3.012 (3)C2—O51.238 (4)
K2—O1Wv3.232 (3)C2—O61.245 (4)
K2—K2iv4.0212 (18)C2—K1x3.363 (3)
K2—K1ii4.1044 (11)O5—K3x2.709 (2)
K3—O6vi2.676 (2)O5—K1x2.861 (2)
K3—O52.709 (2)O6—K3xii2.676 (2)
K3—O5iii2.709 (2)O1W—K2iv2.934 (3)
K3—O2vii2.745 (2)O1W—K2v3.231 (3)
K3—N2viii2.918 (3)O1W—K2xiii3.232 (3)
K3—O2iii3.008 (2)O1W—H1W0.828 (10)
K3—O1iii3.024 (2)O2W—K1ii2.780 (3)
K3—N1iii3.122 (2)O2W—H2W0.830 (10)
K3—N2iii3.174 (3)O2W—H3W0.824 (10)
K3—O63.297 (3)O3W—K2iv2.828 (3)
O1—N11.309 (3)O3W—K1ix3.146 (3)
O1—K1ix2.758 (2)O3W—H4W0.824 (10)
O1—K1x2.880 (2)O3W—H5W0.825 (10)
O1—K3x3.024 (2)
O6—K1—O1i130.86 (7)O6vi—K3—O1iii114.09 (7)
O6—K1—O2Wii74.07 (9)O5—K3—O1iii79.73 (6)
O1i—K1—O2Wii99.10 (7)O5iii—K3—O1iii61.03 (6)
O6—K1—O2i77.21 (7)O2vii—K3—O1iii127.02 (6)
O1i—K1—O2i54.64 (6)N2viii—K3—O1iii134.43 (7)
O2Wii—K1—O2i74.41 (8)O2iii—K3—O1iii50.49 (6)
O6—K1—O5iii91.93 (8)O6vi—K3—N1iii89.81 (8)
O1i—K1—O5iii81.87 (6)O5—K3—N1iii102.60 (7)
O2Wii—K1—O5iii162.43 (8)O5iii—K3—N1iii54.86 (6)
O2i—K1—O5iii92.42 (7)O2vii—K3—N1iii121.04 (7)
O6—K1—O1iii84.69 (7)N2viii—K3—N1iii141.52 (7)
O1i—K1—O1iii130.71 (5)O2iii—K3—N1iii41.23 (6)
O2Wii—K1—O1iii126.07 (7)O1iii—K3—N1iii24.53 (6)
O2i—K1—O1iii147.57 (7)O6vi—K3—N2iii77.10 (8)
O5iii—K1—O1iii61.23 (6)O5—K3—N2iii109.34 (7)
O6—K1—N4iii148.35 (8)O5iii—K3—N2iii72.28 (6)
O1i—K1—N4iii74.20 (7)O2vii—K3—N2iii98.32 (7)
O2Wii—K1—N4iii126.57 (8)N2viii—K3—N2iii155.93 (4)
O2i—K1—N4iii128.13 (7)O2iii—K3—N2iii23.62 (6)
O5iii—K1—N4iii70.72 (7)O1iii—K3—N2iii43.78 (6)
O1iii—K1—N4iii63.84 (7)N1iii—K3—N2iii23.82 (6)
O6—K1—O3Wi146.88 (8)O6vi—K3—O6151.19 (5)
O1i—K1—O3Wi55.19 (7)O5—K3—O642.22 (6)
O2Wii—K1—O3Wi72.83 (8)O5iii—K3—O681.61 (6)
O2i—K1—O3Wi93.09 (7)O2vii—K3—O6122.18 (6)
O5iii—K1—O3Wi120.36 (7)N2viii—K3—O672.00 (6)
O1iii—K1—O3Wi115.92 (7)O2iii—K3—O6113.36 (6)
N4iii—K1—O3Wi59.86 (7)O1iii—K3—O671.84 (6)
O6—K1—C2iii111.55 (8)N1iii—K3—O694.80 (6)
O1i—K1—C2iii75.12 (7)N2iii—K3—O6115.49 (6)
O2Wii—K1—C2iii173.69 (8)O6vi—K3—C2170.29 (8)
O2i—K1—C2iii103.62 (7)O5—K3—C220.74 (7)
O5iii—K1—C2iii21.02 (7)O5iii—K3—C2100.58 (7)
O1iii—K1—C2iii58.56 (6)O2vii—K3—C2103.66 (7)
N4iii—K1—C2iii49.87 (7)N2viii—K3—C283.51 (7)
O3Wi—K1—C2iii101.47 (7)O2iii—K3—C2101.20 (7)
O6—K1—N459.08 (7)O1iii—K3—C272.64 (6)
O1i—K1—N4154.94 (7)N1iii—K3—C297.16 (7)
O2Wii—K1—N459.05 (8)N2iii—K3—C2111.76 (7)
O2i—K1—N4121.99 (7)O6—K3—C221.71 (7)
O5iii—K1—N4122.78 (7)O6vi—K3—K1x134.83 (6)
O1iii—K1—N467.42 (6)O5—K3—K1x47.24 (5)
N4iii—K1—N4107.70 (7)O5iii—K3—K1x105.33 (5)
O3Wi—K1—N4103.25 (7)O2vii—K3—K1x88.72 (5)
C2iii—K1—N4125.94 (7)N2viii—K3—K1x137.85 (5)
O6—K1—C216.29 (7)O2iii—K3—K1x46.50 (4)
O1i—K1—C2147.05 (7)O1iii—K3—K1x44.81 (4)
O2Wii—K1—C276.73 (8)N1iii—K3—K1x60.46 (5)
O2i—K1—C293.42 (7)N2iii—K3—K1x62.15 (5)
O5iii—K1—C292.85 (7)O6—K3—K1x70.33 (4)
O1iii—K1—C271.10 (7)C2—K3—K1x54.88 (5)
N4iii—K1—C2134.59 (8)N1—O1—K1ix120.03 (16)
O3Wi—K1—C2145.81 (7)N1—O1—K1x120.99 (15)
C2iii—K1—C2109.48 (9)K1ix—O1—K1x116.04 (7)
N4—K1—C246.18 (6)N1—O1—K3x81.92 (14)
O6—K1—K3iii92.65 (6)K1ix—O1—K3x84.60 (6)
O1i—K1—K3iii50.59 (5)K1x—O1—K3x86.45 (6)
O2Wii—K1—K3iii124.47 (6)N2—N1—O1125.0 (2)
O2i—K1—K3iii50.07 (5)N2—N1—C1115.6 (2)
O5iii—K1—K3iii44.03 (4)O1—N1—C1119.2 (2)
O1iii—K1—K3iii105.11 (4)N2—N1—K3x80.35 (15)
N4iii—K1—K3iii92.43 (5)O1—N1—K3x73.55 (13)
O3Wi—K1—K3iii105.30 (5)C1—N1—K3x114.16 (17)
C2iii—K1—K3iii53.74 (5)O2—N2—N1114.0 (2)
N4—K1—K3iii150.68 (5)O2—N2—K3viii114.18 (17)
C2—K1—K3iii104.56 (5)N1—N2—K3viii128.44 (17)
O2W—K2—O3W144.67 (9)O2—N2—K3x70.85 (15)
O2W—K2—O3Wiv78.77 (9)N1—N2—K3x75.83 (15)
O3W—K2—O3Wiv67.16 (10)K3viii—N2—K3x103.89 (7)
O2W—K2—O4124.34 (8)N2—O2—K3xi138.48 (18)
O3W—K2—O487.56 (8)N2—O2—K1ix123.25 (17)
O3Wiv—K2—O4133.54 (8)K3xi—O2—K1ix98.27 (7)
O2W—K2—O1W84.68 (6)N2—O2—K3x85.53 (15)
O3W—K2—O1W79.60 (8)K3xi—O2—K3x99.49 (7)
O3Wiv—K2—O1W78.14 (7)K1ix—O2—K3x83.43 (7)
O4—K2—O1W136.82 (6)N3—O3—K2109.0 (2)
O2W—K2—O3127.50 (9)N4—N3—O3124.1 (3)
O3W—K2—O382.94 (8)N4—N3—C1117.5 (2)
O3Wiv—K2—O3148.13 (9)O3—N3—C1118.2 (3)
O4—K2—O351.26 (7)N3—N4—O4114.0 (3)
O1W—K2—O386.11 (7)N3—N4—K1x116.64 (18)
O2W—K2—O4ii67.85 (8)O4—N4—K1x116.63 (19)
O3W—K2—O4ii130.91 (8)N3—N4—K1110.15 (19)
O3Wiv—K2—O4ii108.13 (8)O4—N4—K1100.54 (18)
O4—K2—O4ii59.79 (8)K1x—N4—K195.53 (7)
O1W—K2—O4ii149.30 (7)N4—O4—K2113.00 (18)
O3—K2—O4ii99.57 (8)N4—O4—K2ii123.8 (2)
O2W—K2—O1Wv74.42 (6)K2—O4—K2ii103.59 (8)
O3W—K2—O1Wv136.02 (6)N1—C1—N3108.6 (2)
O3Wiv—K2—O1Wv151.18 (7)N1—C1—C2112.8 (2)
O4—K2—O1Wv72.29 (7)N3—C1—C2111.4 (2)
O1W—K2—O1Wv88.93 (2)N1—C1—H1108.0
O3—K2—O1Wv53.81 (6)N3—C1—H1108.0
O4ii—K2—O1Wv71.18 (7)C2—C1—H1108.0
O2W—K2—K2iv102.95 (7)O5—C2—O6128.0 (3)
O3W—K2—K2iv44.64 (6)O5—C2—C1117.7 (2)
O3Wiv—K2—K2iv42.83 (6)O6—C2—C1114.3 (3)
O4—K2—K2iv131.98 (6)O5—C2—K350.83 (15)
O1W—K2—K2iv46.74 (6)O6—C2—K378.3 (2)
O3—K2—K2iv107.39 (7)C1—C2—K3164.7 (2)
O4ii—K2—K2iv150.63 (5)O5—C2—K1x56.01 (15)
O1Wv—K2—K2iv135.12 (5)O6—C2—K1x122.9 (2)
O2W—K2—K1ii42.33 (6)C1—C2—K1x93.83 (16)
O3W—K2—K1ii112.72 (6)K3—C2—K1x71.38 (7)
O3Wiv—K2—K1ii49.93 (6)O5—C2—K1118.5 (2)
O4—K2—K1ii117.63 (5)O6—C2—K136.30 (14)
O1W—K2—K1ii105.32 (3)C1—C2—K1112.07 (17)
O3—K2—K1ii161.76 (7)K3—C2—K172.41 (6)
O4ii—K2—K1ii63.37 (5)K1x—C2—K187.89 (7)
O1Wv—K2—K1ii111.25 (2)C2—O5—K3108.42 (18)
K2iv—K2—K1ii90.68 (3)C2—O5—K3x132.54 (19)
O2W—K2—H2W15.7 (4)K3—O5—K3x116.40 (8)
O3W—K2—H2W138.9 (8)C2—O5—K1x102.97 (18)
O3Wiv—K2—H2W80.2 (9)K3—O5—K1x88.73 (7)
O4—K2—H2W133.6 (8)K3x—O5—K1x93.08 (7)
O1W—K2—H2W69.5 (5)C2—O6—K1127.41 (19)
O3—K2—H2W120.0 (8)C2—O6—K3xii126.90 (19)
O4ii—K2—H2W81.8 (5)K1—O6—K3xii105.69 (8)
O1Wv—K2—H2W71.2 (9)C2—O6—K379.9 (2)
K2iv—K2—H2W94.3 (8)K1—O6—K385.29 (7)
K1ii—K2—H2W54.3 (6)K3xii—O6—K3106.48 (8)
O2W—K2—H5W158.3 (6)K2—O1W—K2iv86.52 (12)
O3W—K2—H5W14.9 (5)K2—O1W—K2v91.07 (2)
O3Wiv—K2—H5W82.1 (5)K2iv—O1W—K2v171.82 (5)
O4—K2—H5W76.6 (7)K2—O1W—K2xiii171.82 (5)
O1W—K2—H5W81.6 (9)K2iv—O1W—K2xiii91.07 (2)
O3—K2—H5W68.2 (5)K2v—O1W—K2xiii92.36 (11)
O4ii—K2—H5W128.6 (9)K2—O1W—H1W120 (3)
O1Wv—K2—H5W121.8 (5)K2iv—O1W—H1W99 (3)
K2iv—K2—H5W55.6 (6)K2v—O1W—H1W75 (3)
K1ii—K2—H5W126.7 (6)K2xiii—O1W—H1W68 (3)
H2W—K2—H5W148.5 (10)K2—O2W—K1ii96.19 (9)
O6vi—K3—O5161.70 (7)K2—O2W—H2W101 (3)
O6vi—K3—O5iii77.92 (7)K1ii—O2W—H2W131 (3)
O5—K3—O5iii120.22 (7)K2—O2W—H3W150 (3)
O6vi—K3—O2vii78.20 (7)K1ii—O2W—H3W85 (3)
O5—K3—O2vii83.85 (7)H2W—O2W—H3W101 (5)
O5iii—K3—O2vii155.77 (7)K2—O3W—K2iv92.53 (8)
O6vi—K3—N2viii86.82 (8)K2—O3W—K1ix158.52 (10)
O5—K3—N2viii91.49 (7)K2iv—O3W—K1ix86.61 (8)
O5iii—K3—N2viii87.04 (7)K2—O3W—H4W116 (3)
O2vii—K3—N2viii95.72 (7)K2iv—O3W—H4W104 (3)
O6vi—K3—O2iii88.50 (8)K1ix—O3W—H4W85 (3)
O5—K3—O2iii92.06 (7)K2—O3W—H5W107 (3)
O5iii—K3—O2iii94.77 (6)K2iv—O3W—H5W130 (3)
O2vii—K3—O2iii80.51 (7)K1ix—O3W—H5W59 (3)
N2viii—K3—O2iii174.52 (7)H4W—O3W—H5W108 (5)
O1—N1—N2—O20.8 (4)O3—N3—N4—O42.9 (5)
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+3/2; (iii) x, y+1, z+1/2; (iv) x+1, y, z+1/2; (v) x+1, y, z+1; (vi) x+1/2, y+1/2, z+3/2; (vii) x+1/2, y+1/2, z+1/2; (viii) x+1/2, y+1/2, z+1; (ix) x, y, z1; (x) x, y+1, z1/2; (xi) x+1/2, y1/2, z+1/2; (xii) x+1/2, y1/2, z+3/2; (xiii) x, y, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W···O3xiii0.83 (1)2.02 (2)2.805 (3)158 (5)
O2W—H2W···O3v0.83 (1)1.85 (1)2.667 (4)169 (5)
O3W—H4W···O4x0.82 (1)1.90 (1)2.723 (4)174 (5)
O3W—H5W···O10.83 (1)1.95 (2)2.757 (3)168 (5)
Symmetry codes: (v) x+1, y, z+1; (x) x, y+1, z1/2; (xiii) x, y, z1/2.
 

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