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The title mol­ecular complex, C5H12NO2S+·C8H7O3-·2C8H8O3, contains (R)-methio­ninium cations, (R)-mandelate anions and (R)-mandelic acid mol­ecules. The (R)-methio­ninium cation assumes an anti conformation for all of its single bonds. Hydro­philic and hydro­phobic layers alternate in the crystal structure. Hydrogen-bond inter­actions and van der Waals contacts occur in the hydro­philic and hydro­phobic layers, respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680501620X/rz6082sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680501620X/rz6082Isup2.hkl
Contains datablock I

CCDC reference: 274621

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.015 Å
  • R factor = 0.086
  • wR factor = 0.250
  • Data-to-parameter ratio = 7.8

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 15
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 47 Perc. PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.83 PLAT213_ALERT_2_C Atom C11 has ADP max/min Ratio ............. 3.60 prolat PLAT213_ALERT_2_C Atom C23 has ADP max/min Ratio ............. 3.40 prolat PLAT213_ALERT_2_C Atom C33 has ADP max/min Ratio ............. 3.80 oblate PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.27 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.46 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.14 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.06 PLAT432_ALERT_2_C Short Inter X...Y Contact C11 .. C21 .. 3.15 Ang.
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C29 H35 N1 O11 S1 Atom count from _chemical_formula_moiety:C29 H35 N1 O11 REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _reflns_number_total 2974 Count of symmetry unique reflns 2975 Completeness (_total/calc) 99.97% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 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: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1993); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I) top
Crystal data top
C5H12NO2S+·C8H7O3·C8H8O3F(000) = 1280
Mr = 605.65Dx = 1.363 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 25 reflections
a = 9.562 (3) Åθ = 5.6–14.6°
b = 9.830 (3) ŵ = 0.17 mm1
c = 31.393 (5) ÅT = 298 K
V = 2950.8 (14) Å3Prism, colorless
Z = 40.20 × 0.18 × 0.16 mm
Data collection top
Rigaku AFC-7S
diffractometer
1383 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.017
Graphite monochromatorθmax = 25.0°, θmin = 2.2°
Detector resolution: 3 pixels mm-1h = 511
ω/2θ scansk = 511
3416 measured reflectionsl = 1937
2974 independent reflections
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)] = 0.086Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.250H-atom parameters constrained
S = 0.98 w = 1/[σ2(Fo2) + (0.136P)2]
where P = (Fo2 + 2Fc2)/3
2974 reflections(Δ/σ)max < 0.001
380 parametersΔρmax = 0.42 e Å3
234 restraintsΔρmin = 0.48 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
S0.5694 (4)0.3925 (4)0.07515 (9)0.0748 (12)
O10.7771 (8)0.3428 (8)0.2153 (2)0.055 (2)
H10.79950.26970.23460.080*
O20.5594 (8)0.3282 (7)0.24108 (18)0.047 (2)
O110.9952 (7)1.0870 (7)0.18233 (19)0.0413 (18)
H111.08581.09120.19500.080*
O121.0059 (8)0.8825 (7)0.21361 (19)0.048 (2)
O130.7253 (8)0.8458 (7)0.20166 (19)0.047 (2)
H130.73360.85760.22910.080*
O210.0285 (7)0.6178 (8)0.20412 (19)0.0460 (19)
H210.02580.71540.21280.080*
O220.1891 (8)0.6227 (7)0.23157 (19)0.0453 (19)
O230.2497 (7)0.3827 (7)0.20448 (17)0.0386 (17)
H230.27840.32130.18630.080*
O310.4753 (9)1.0613 (8)0.1917 (2)0.051 (2)
O320.2541 (8)1.1170 (8)0.1855 (2)0.052 (2)
O330.4447 (8)0.8107 (6)0.16652 (18)0.0385 (17)
H330.53010.86040.17130.080*
N0.4853 (10)0.5696 (9)0.2144 (2)0.048 (2)
H1A0.48550.57450.24270.071*
H1B0.41860.51240.20600.071*
H1C0.46890.65170.20360.071*
C10.6473 (10)0.3811 (12)0.2212 (3)0.036 (3)
C20.6240 (11)0.5195 (11)0.1993 (3)0.037 (3)
H20.69620.58270.20920.044*
C30.6350 (11)0.5079 (11)0.1511 (3)0.044 (3)
H3A0.73120.48780.14370.052*
H3B0.61150.59520.13860.052*
C40.5397 (12)0.3979 (12)0.1313 (3)0.052 (3)
H4A0.44240.41920.13690.062*
H4B0.56040.30990.14380.062*
C50.4372 (15)0.2709 (14)0.0596 (4)0.082 (5)
H5A0.42710.27170.02920.123*
H5B0.34970.29470.07260.123*
H5C0.46460.18160.06880.123*
C110.9441 (13)0.9709 (11)0.1943 (3)0.044 (3)
C120.7902 (12)0.9568 (10)0.1805 (2)0.042 (3)
H120.73981.04090.18720.050*
C130.7901 (11)0.9346 (10)0.1329 (2)0.035 (2)
C140.7548 (13)1.0399 (11)0.1058 (3)0.055 (3)
H140.72521.12300.11670.066*
C150.7640 (15)1.0205 (15)0.0615 (3)0.066 (4)
H150.74711.09270.04310.079*
C160.7973 (15)0.8977 (16)0.0458 (4)0.083 (5)
H160.79640.88400.01650.099*
C170.8329 (14)0.7906 (13)0.0725 (3)0.068 (4)
H170.85970.70710.06120.082*
C180.8282 (13)0.8094 (11)0.1162 (3)0.052 (3)
H180.85060.73790.13440.062*
C210.0976 (10)0.5700 (12)0.2111 (3)0.035 (3)
C220.1168 (10)0.4307 (10)0.1901 (3)0.033 (2)
H220.04360.36890.20030.039*
C230.1075 (12)0.4425 (10)0.1419 (3)0.042 (3)
C240.1807 (12)0.5447 (11)0.1206 (3)0.052 (3)
H240.23630.60460.13610.062*
C250.1717 (14)0.5579 (12)0.0772 (3)0.062 (4)
H250.22110.62620.06330.074*
C260.0899 (14)0.4703 (15)0.0547 (3)0.070 (4)
H260.08610.47710.02510.083*
C270.0122 (14)0.3711 (13)0.0753 (3)0.062 (4)
H270.04560.31290.05990.075*
C280.0219 (12)0.3598 (12)0.1193 (3)0.048 (3)
H280.03110.29460.13340.058*
C310.3593 (13)1.0424 (12)0.1789 (3)0.040 (3)
C320.3286 (11)0.9033 (11)0.1578 (2)0.037 (3)
H320.24260.86550.16990.045*
C330.3110 (12)0.9169 (11)0.1096 (3)0.044 (3)
C340.1916 (13)0.9750 (14)0.0928 (3)0.064 (4)
H340.12131.00370.11120.077*
C350.1734 (15)0.9918 (15)0.0494 (4)0.075 (4)
H350.09431.03550.03900.090*
C360.2743 (13)0.9427 (14)0.0218 (3)0.067 (4)
H360.26290.95170.00750.080*
C370.3920 (14)0.8805 (13)0.0381 (3)0.066 (4)
H370.45970.84590.01980.079*
C380.4090 (12)0.8697 (11)0.0815 (3)0.047 (3)
H380.48970.82890.09200.056*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S0.105 (3)0.089 (3)0.0302 (14)0.007 (3)0.0112 (17)0.0053 (18)
O10.062 (5)0.056 (5)0.047 (4)0.004 (5)0.006 (4)0.021 (4)
O20.055 (5)0.059 (5)0.028 (3)0.007 (4)0.015 (4)0.012 (3)
O110.053 (5)0.035 (4)0.037 (4)0.002 (4)0.008 (3)0.003 (3)
O120.071 (5)0.038 (4)0.036 (4)0.003 (4)0.000 (4)0.004 (4)
O130.068 (5)0.049 (4)0.023 (3)0.003 (4)0.006 (4)0.003 (3)
O210.047 (5)0.053 (5)0.038 (4)0.003 (4)0.006 (3)0.006 (4)
O220.057 (5)0.050 (4)0.030 (3)0.000 (4)0.010 (4)0.003 (3)
O230.052 (5)0.039 (4)0.024 (3)0.004 (4)0.010 (3)0.006 (3)
O310.075 (6)0.045 (5)0.031 (4)0.007 (5)0.016 (4)0.003 (3)
O320.050 (5)0.052 (5)0.054 (4)0.001 (5)0.009 (4)0.013 (4)
O330.055 (5)0.032 (4)0.029 (3)0.006 (4)0.009 (3)0.004 (3)
N0.082 (7)0.035 (5)0.027 (4)0.000 (5)0.011 (5)0.003 (4)
C10.023 (5)0.072 (8)0.015 (4)0.000 (6)0.010 (4)0.002 (5)
C20.051 (7)0.039 (6)0.021 (5)0.002 (6)0.011 (5)0.008 (4)
C30.060 (7)0.048 (7)0.023 (5)0.003 (6)0.010 (5)0.007 (5)
C40.067 (8)0.060 (7)0.029 (5)0.003 (8)0.004 (5)0.002 (5)
C50.091 (11)0.100 (11)0.056 (7)0.013 (10)0.033 (8)0.037 (8)
C110.084 (9)0.041 (6)0.007 (4)0.007 (7)0.001 (5)0.003 (4)
C120.084 (8)0.029 (5)0.013 (4)0.002 (6)0.003 (5)0.002 (4)
C130.050 (6)0.045 (6)0.012 (4)0.002 (6)0.013 (4)0.000 (4)
C140.086 (9)0.050 (7)0.029 (5)0.007 (8)0.006 (6)0.005 (5)
C150.087 (10)0.078 (9)0.032 (6)0.008 (9)0.016 (6)0.009 (6)
C160.102 (11)0.113 (13)0.033 (6)0.011 (11)0.027 (7)0.009 (8)
C170.107 (10)0.069 (8)0.029 (5)0.015 (8)0.008 (7)0.027 (6)
C180.087 (9)0.045 (6)0.024 (5)0.002 (7)0.008 (6)0.009 (5)
C210.021 (5)0.070 (8)0.014 (4)0.002 (6)0.008 (4)0.004 (5)
C220.042 (6)0.037 (6)0.019 (4)0.009 (5)0.018 (4)0.002 (4)
C230.081 (8)0.034 (6)0.011 (4)0.005 (6)0.013 (5)0.005 (4)
C240.079 (8)0.050 (7)0.026 (5)0.008 (7)0.003 (5)0.000 (5)
C250.101 (10)0.058 (8)0.027 (5)0.010 (8)0.010 (6)0.003 (5)
C260.093 (10)0.095 (10)0.020 (5)0.014 (10)0.010 (6)0.015 (6)
C270.096 (9)0.061 (8)0.031 (5)0.003 (8)0.037 (6)0.009 (6)
C280.067 (8)0.060 (7)0.018 (4)0.005 (7)0.008 (5)0.002 (5)
C310.054 (7)0.049 (7)0.018 (5)0.002 (7)0.010 (5)0.003 (5)
C320.051 (6)0.045 (6)0.016 (4)0.005 (6)0.008 (4)0.000 (4)
C330.068 (8)0.049 (6)0.014 (4)0.011 (6)0.023 (5)0.004 (4)
C340.067 (8)0.104 (10)0.021 (5)0.002 (8)0.003 (6)0.002 (6)
C350.096 (10)0.089 (10)0.040 (7)0.008 (9)0.024 (7)0.012 (7)
C360.088 (10)0.099 (10)0.015 (5)0.002 (10)0.006 (6)0.001 (6)
C370.105 (10)0.071 (8)0.023 (5)0.000 (9)0.018 (6)0.001 (6)
C380.064 (7)0.053 (7)0.022 (5)0.004 (7)0.000 (5)0.001 (5)
Geometric parameters (Å, º) top
C1—O11.310 (12)C13—C181.387 (14)
C1—O21.170 (11)C14—C151.406 (14)
C11—O111.296 (12)C14—H140.9300
C11—O121.214 (12)C15—C161.342 (18)
C21—O211.312 (11)C15—H150.9300
C21—O221.204 (11)C16—C171.389 (17)
C31—O311.194 (12)C16—H160.9300
C31—O321.262 (13)C17—C181.384 (13)
S—C41.785 (9)C17—H170.9300
S—C51.807 (13)C18—H180.9300
O1—H10.9645C21—C221.530 (15)
O11—H110.9543C22—C231.521 (11)
O13—C121.420 (11)C22—H220.9800
O13—H130.8717C23—C281.354 (13)
O21—H210.9978C23—C241.394 (14)
O23—C221.428 (11)C24—C251.371 (14)
O23—H230.8746C24—H240.9300
O33—C321.462 (12)C25—C261.362 (16)
O33—H330.9637C25—H250.9300
N—C21.492 (12)C26—C271.387 (17)
N—H1A0.8900C26—H260.9300
N—H1B0.8900C27—C281.388 (13)
N—H1C0.8900C27—H270.9300
C1—C21.541 (14)C28—H280.9300
C2—C31.520 (12)C31—C321.547 (14)
C2—H20.9800C32—C331.526 (11)
C3—C41.545 (15)C32—H320.9800
C3—H3A0.9700C33—C381.369 (14)
C3—H3B0.9700C33—C341.381 (15)
C4—H4A0.9700C34—C351.383 (14)
C4—H4B0.9700C34—H340.9300
C5—H5A0.9600C35—C361.385 (17)
C5—H5B0.9600C35—H350.9300
C5—H5C0.9600C36—C371.379 (16)
C11—C121.541 (16)C36—H360.9300
C12—C131.509 (11)C37—C381.376 (12)
C12—H120.9800C37—H370.9300
C13—C141.383 (13)C38—H380.9300
C4—S—C5100.1 (6)C15—C16—H16119.4
O1—C1—O2129.0 (11)C17—C16—H16119.4
O11—C11—O12126.3 (12)C18—C17—C16119.3 (11)
O21—C21—O22127.0 (11)C18—C17—H17120.4
O31—C31—O32126.4 (11)C16—C17—H17120.4
C1—O1—H1109.6C17—C18—C13120.1 (10)
C11—O11—H11105.1C17—C18—H18119.9
C12—O13—H13108.6C13—C18—H18119.9
C21—O21—H21106.0O22—C21—C22121.9 (9)
C22—O23—H23107.5O21—C21—C22111.1 (8)
C32—O33—H33110.9O23—C22—C23113.1 (8)
C2—N—H1A109.5O23—C22—C21105.5 (7)
C2—N—H1B109.5C23—C22—C21110.6 (8)
H1A—N—H1B109.5O23—C22—H22109.2
C2—N—H1C109.5C23—C22—H22109.2
H1A—N—H1C109.5C21—C22—H22109.2
H1B—N—H1C109.5C28—C23—C24119.0 (8)
O2—C1—C2121.8 (10)C28—C23—C22120.7 (9)
O1—C1—C2109.1 (9)C24—C23—C22120.2 (9)
N—C2—C3113.8 (8)C25—C24—C23120.8 (11)
N—C2—C1106.1 (8)C25—C24—H24119.6
C3—C2—C1111.6 (8)C23—C24—H24119.6
N—C2—H2108.4C26—C25—C24119.5 (11)
C3—C2—H2108.4C26—C25—H25120.2
C1—C2—H2108.4C24—C25—H25120.2
C2—C3—C4114.4 (9)C25—C26—C27120.6 (10)
C2—C3—H3A108.7C25—C26—H26119.7
C4—C3—H3A108.7C27—C26—H26119.7
C2—C3—H3B108.7C26—C27—C28119.0 (11)
C4—C3—H3B108.7C26—C27—H27120.5
H3A—C3—H3B107.6C28—C27—H27120.5
C3—C4—S109.0 (7)C23—C28—C27120.9 (11)
C3—C4—H4A109.9C23—C28—H28119.5
S—C4—H4A109.9C27—C28—H28119.5
C3—C4—H4B109.9O31—C31—C32117.3 (11)
S—C4—H4B109.9O32—C31—C32115.7 (10)
H4A—C4—H4B108.3O33—C32—C33108.9 (8)
S—C5—H5A109.5O33—C32—C31109.0 (8)
S—C5—H5B109.5C33—C32—C31111.6 (8)
H5A—C5—H5B109.5O33—C32—H32109.1
S—C5—H5C109.5C33—C32—H32109.1
H5A—C5—H5C109.5C31—C32—H32109.1
H5B—C5—H5C109.5C38—C33—C34117.3 (9)
O12—C11—C12122.7 (10)C38—C33—C32122.3 (10)
O11—C11—C12111.0 (9)C34—C33—C32120.3 (10)
O13—C12—C13110.6 (8)C33—C34—C35122.0 (12)
O13—C12—C11110.8 (8)C33—C34—H34119.0
C13—C12—C11106.9 (8)C35—C34—H34119.0
O13—C12—H12109.5C34—C35—C36119.2 (13)
C13—C12—H12109.5C34—C35—H35120.4
C11—C12—H12109.5C36—C35—H35120.4
C14—C13—C18119.6 (8)C37—C36—C35119.3 (10)
C14—C13—C12120.2 (9)C37—C36—H36120.3
C18—C13—C12120.2 (8)C35—C36—H36120.3
C13—C14—C15119.6 (11)C38—C37—C36119.9 (12)
C13—C14—H14120.2C38—C37—H37120.1
C15—C14—H14120.2C36—C37—H37120.1
C16—C15—C14119.9 (12)C33—C38—C37122.1 (11)
C16—C15—H15120.0C33—C38—H38118.9
C14—C15—H15120.0C37—C38—H38118.9
C15—C16—C17121.3 (11)
O2—C1—C2—N7.8 (12)O23—C22—C23—C28112.7 (11)
O1—C1—C2—N168.9 (8)C21—C22—C23—C28129.3 (10)
O2—C1—C2—C3116.7 (10)O23—C22—C23—C2471.3 (12)
O1—C1—C2—C366.6 (11)C21—C22—C23—C2446.7 (13)
N—C2—C3—C466.6 (12)C28—C23—C24—C253.0 (17)
C1—C2—C3—C453.4 (12)C22—C23—C24—C25179.0 (11)
C2—C3—C4—S177.8 (8)C23—C24—C25—C260.2 (19)
C5—S—C4—C3174.9 (8)C24—C25—C26—C272 (2)
O12—C11—C12—O1313.7 (12)C25—C26—C27—C281.8 (19)
O11—C11—C12—O13166.5 (7)C24—C23—C28—C273.4 (17)
O12—C11—C12—C13106.9 (10)C22—C23—C28—C27179.4 (11)
O11—C11—C12—C1372.9 (10)C26—C27—C28—C231.1 (18)
O13—C12—C13—C14135.8 (10)O31—C31—C32—O3312.5 (12)
C11—C12—C13—C14103.4 (12)O32—C31—C32—O33158.9 (8)
O13—C12—C13—C1845.5 (15)O31—C31—C32—C33107.9 (11)
C11—C12—C13—C1875.2 (13)O32—C31—C32—C3380.8 (12)
C18—C13—C14—C152.8 (18)O33—C32—C33—C3811.8 (14)
C12—C13—C14—C15175.9 (11)C31—C32—C33—C38108.6 (13)
C13—C14—C15—C165 (2)O33—C32—C33—C34166.3 (10)
C14—C15—C16—C175 (2)C31—C32—C33—C3473.3 (14)
C15—C16—C17—C183 (2)C38—C33—C34—C353.2 (19)
C16—C17—C18—C131 (2)C32—C33—C34—C35178.6 (12)
C14—C13—C18—C171.0 (19)C33—C34—C35—C363 (2)
C12—C13—C18—C17177.7 (12)C34—C35—C36—C371 (2)
O22—C21—C22—O235.9 (12)C35—C36—C37—C381 (2)
O21—C21—C22—O23172.7 (7)C34—C33—C38—C370.9 (18)
O22—C21—C22—C23116.6 (10)C32—C33—C38—C37179.1 (11)
O21—C21—C22—C2364.7 (11)C36—C37—C38—C331.2 (19)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O22i0.961.802.751 (10)170
O11—H11···O32ii0.951.662.495 (10)144
O13—H13···O23iii0.872.112.978 (8)179
O21—H21···O12iv1.001.672.640 (10)163
O23—H23···O32v0.872.022.679 (10)131
O33—H33···O130.962.102.921 (11)142
N—H1A···O31i0.892.102.973 (9)168
N—H1B···O230.892.062.924 (11)164
N—H1C···O330.891.962.833 (10)166
Symmetry codes: (i) x+1, y1/2, z+1/2; (ii) x+1, y, z; (iii) x+1, y+1/2, z+1/2; (iv) x1, y, z; (v) x, y1, z.
 

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