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The title compound, C8H15N3O2.0.94CDCl3, displays a folded conformation and cocrystallizes with deuterated chloro­form mol­ecules. The asymmetric unit contains two triazepan molecules and two solvent molecules with incomplete occupancy. The expected absolute configuration was confirmed from the Flack parameter using anomalous dispersion. Mol­ecules are linked by hydrogen bonds to form infinite planes which are perpendicular to the c axis. The network of these planes is sandwiched by a layer of organic solvent molecules through hydrogen bonds and van der Waals inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807014912/si2008sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807014912/si2008Isup2.hkl
Contains datablock I

CCDC reference: 647328

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.002 Å
  • Disorder in main residue
  • R factor = 0.028
  • wR factor = 0.073
  • Data-to-parameter ratio = 24.3

checkCIF/PLATON results

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Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT301_ALERT_3_C Main Residue Disorder ......................... 22.00 Perc. PLAT410_ALERT_2_C Short Intra H...H Contact H2A .. H52A .. 1.97 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H2B .. H52B .. 1.91 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl2B .. O12A .. 3.15 Ang.
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 30.03 From the CIF: _reflns_number_total 7948 Count of symmetry unique reflns 4427 Completeness (_total/calc) 179.53% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3521 Fraction of Friedel pairs measured 0.795 Are heavy atom types Z>Si present yes PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2A = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2B = . S
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: All authors were implied in this work : the synthese was carried out by G. Lena under the supervision of G. Guichard, and M. Gellenoncourt & E. Durain (master sudents) solved the structure under the supervision of E. Aubert & C. Didierjean

1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: COLLECT; data reduction: HKL Suite (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR92 (Altomare et al., 1994); 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) and PLATON (Spek, 2003).

7-Isopropyl-5-methyl-1,3,5-triazepane-2,6-dione deuterated chloroform 0.94-solvate top
Crystal data top
C8H15N3O2·0.94CDCl3F(000) = 1235.5
Mr = 298.20Dx = 1.455 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 115224 reflections
a = 11.8160 (2) Åθ = 3.4–35.9°
b = 12.5893 (3) ŵ = 0.63 mm1
c = 18.3033 (4) ÅT = 100 K
V = 2722.71 (10) Å3Prism, colorless
Z = 80.30 × 0.20 × 0.12 mm
Data collection top
Bruker–Nonius KappaCCD
diffractometer
7948 independent reflections
Radiation source: fine-focus sealed tube7592 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.043
oscillation scansθmax = 30.0°, θmin = 3.4°
Absorption correction: multi-scan
(SORTAV; Blessing, 1995)
h = 1616
Tmin = 0.86, Tmax = 0.93k = 1717
115224 measured reflectionsl = 2525
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)] = 0.028H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.073 w = 1/[σ2(Fo2) + (0.0396P)2 + 0.8038P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.003
7948 reflectionsΔρmax = 0.65 e Å3
327 parametersΔρmin = 0.39 e Å3
4 restraintsAbsolute structure: Flack (1983), 3529 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.02 (3)
Special details top

Experimental. There is no ambiguity in locating atoms H2A, H2B, H52A and H52B. The short H2A···H52A (1.97 A) and H2B···H52B (1.91 A) contacts are inevitable and are a characteristic of the molecule.

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*/UeqOcc. (<1)
N1A0.18280 (9)0.46197 (9)0.41776 (6)0.0157 (2)
H1A0.1349 (13)0.5130 (11)0.4212 (10)0.019*
C2A0.30213 (10)0.49362 (10)0.40985 (7)0.0149 (2)
H2A0.34140.44180.37710.018*
C3A0.35538 (10)0.48808 (10)0.48609 (7)0.0154 (2)
N4A0.37041 (10)0.38847 (8)0.51205 (6)0.0164 (2)
C5A0.33685 (11)0.29656 (10)0.46875 (7)0.0161 (2)
H51A0.36570.23140.49260.019*
H52A0.37260.30160.41990.019*
N6A0.21434 (10)0.28717 (8)0.45962 (6)0.0161 (2)
H6A0.1844 (15)0.2291 (10)0.4740 (10)0.019*
C7A0.14228 (11)0.36686 (10)0.44210 (7)0.0146 (2)
O8A0.03741 (8)0.35363 (8)0.44631 (6)0.01946 (19)
C9A0.24199 (13)0.60880 (13)0.30426 (9)0.0274 (3)
H9C0.27040.55420.27080.041*
H9B0.25120.67900.28180.041*
H9A0.16170.59600.31430.041*
C10A0.30861 (11)0.60453 (10)0.37571 (8)0.0184 (2)
H10A0.27470.65670.41060.022*
C11A0.43219 (13)0.63583 (13)0.36188 (9)0.0285 (3)
H11B0.46470.58890.32470.043*
H11A0.47540.62910.40740.043*
H11C0.43540.70950.34470.043*
O12A0.37477 (10)0.56798 (8)0.52296 (6)0.0217 (2)
C13A0.40486 (12)0.37385 (11)0.58849 (7)0.0204 (3)
H13C0.46160.42740.60140.031*
H13B0.43720.30270.59470.031*
H13A0.33870.38170.62040.031*
C14A0.02087 (13)0.48301 (12)0.60569 (8)0.0218 (3)0.9332 (18)
D14A0.04210.49740.55370.026*0.9332 (18)
Cl1A0.12767 (3)0.48035 (4)0.61249 (2)0.03235 (11)0.9332 (18)
Cl2A0.07801 (4)0.58346 (3)0.66102 (3)0.03573 (12)0.9332 (18)
Cl3A0.07565 (4)0.35807 (3)0.63123 (2)0.03509 (12)0.9332 (18)
N1B0.88013 (9)0.52725 (8)0.41896 (6)0.0154 (2)
H1B0.9249 (13)0.4738 (11)0.4239 (10)0.018*
C2B0.76333 (10)0.50803 (10)0.39525 (7)0.0157 (2)
H2B0.73950.56700.36200.019*
C3B0.69020 (10)0.51173 (10)0.46466 (7)0.0166 (2)
N4B0.67715 (9)0.61094 (9)0.49265 (6)0.0163 (2)
C5B0.72761 (11)0.70217 (10)0.45606 (7)0.0161 (2)
H51B0.69840.76810.47870.019*
H52B0.70430.70210.40410.019*
N6B0.85092 (10)0.70216 (8)0.46013 (7)0.0174 (2)
H6B0.8784 (16)0.7625 (10)0.4727 (10)0.021*
C7B0.92158 (11)0.61942 (9)0.44700 (7)0.0148 (2)
O8B1.02506 (8)0.62679 (8)0.46138 (5)0.01870 (19)
C9B0.84041 (15)0.39590 (13)0.29207 (9)0.0289 (3)
H9F0.82650.45310.25690.043*
H9E0.83340.32710.26740.043*
H9D0.91680.40320.31220.043*
C10B0.75372 (12)0.40261 (11)0.35391 (8)0.0206 (3)
H10B0.76710.34280.38880.025*
C11B0.63368 (14)0.39284 (12)0.32243 (9)0.0284 (3)
H11D0.57860.39300.36240.043*
H11F0.62720.32630.29500.043*
H11E0.61870.45300.28980.043*
O12B0.65458 (9)0.43146 (8)0.49511 (6)0.0229 (2)
C13B0.63484 (12)0.62620 (11)0.56728 (8)0.0210 (3)
H13F0.59450.56220.58310.032*
H13E0.58310.68700.56830.032*
H13D0.69860.63960.60020.032*
C14B0.86173 (14)0.78060 (13)0.23789 (8)0.0247 (3)0.9438 (19)
D14B0.88640.81540.19140.030*0.9438 (19)
Cl1B0.71770 (4)0.74372 (4)0.22941 (2)0.03357 (11)0.9438 (19)
Cl2B0.87924 (4)0.87097 (3)0.31001 (2)0.03148 (10)0.9438 (19)
Cl3B0.94561 (4)0.66736 (4)0.25248 (3)0.03840 (12)0.9438 (19)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N1A0.0134 (5)0.0126 (5)0.0213 (5)0.0002 (4)0.0023 (4)
C2A0.0136 (5)0.0120 (5)0.0190 (5)0.0012 (4)0.0006 (4)
C3A0.0136 (5)0.0121 (5)0.0206 (6)0.0000 (4)0.0003 (4)
N4A0.0172 (5)0.0115 (4)0.0204 (5)0.0036 (4)0.0006 (4)
C5A0.0156 (5)0.0109 (5)0.0219 (6)0.0011 (4)0.0018 (4)
N6A0.0152 (5)0.0100 (4)0.0229 (5)0.0011 (4)0.0000 (4)
C7A0.0158 (5)0.0122 (5)0.0157 (5)0.0004 (4)0.0014 (4)
O8A0.0140 (4)0.0153 (4)0.0291 (5)0.0018 (4)0.0024 (4)
C9A0.0277 (7)0.0270 (7)0.0274 (7)0.0012 (6)0.0133 (6)
C10A0.0176 (6)0.0131 (5)0.0244 (6)0.0017 (5)0.0049 (5)
C11A0.0205 (7)0.0256 (7)0.0394 (8)0.0005 (6)0.0128 (6)
O12A0.0265 (5)0.0124 (4)0.0263 (5)0.0047 (4)0.0027 (3)
C13A0.0227 (6)0.0159 (5)0.0225 (6)0.0063 (5)0.0012 (5)
C14A0.0203 (6)0.0242 (7)0.0209 (6)0.0000 (5)0.0031 (5)
Cl1A0.01957 (17)0.0443 (2)0.0332 (2)0.00137 (15)0.00822 (18)
Cl2A0.0382 (2)0.02379 (19)0.0452 (2)0.00856 (19)0.00173 (17)
Cl3A0.0444 (3)0.0263 (2)0.0345 (2)0.01454 (18)0.00395 (16)
N1B0.0131 (4)0.0113 (4)0.0217 (5)0.0010 (4)0.0020 (4)
C2B0.0147 (5)0.0114 (5)0.0209 (6)0.0029 (4)0.0012 (4)
C3B0.0122 (5)0.0141 (5)0.0236 (6)0.0018 (4)0.0001 (5)
N4B0.0141 (5)0.0129 (5)0.0217 (5)0.0008 (4)0.0000 (4)
C5B0.0164 (5)0.0099 (5)0.0220 (6)0.0017 (5)0.0016 (4)
N6B0.0153 (5)0.0089 (4)0.0280 (6)0.0006 (4)0.0013 (4)
C7B0.0163 (5)0.0116 (5)0.0165 (5)0.0011 (4)0.0011 (4)
O8B0.0143 (4)0.0153 (4)0.0266 (5)0.0009 (3)0.0023 (4)
C9B0.0330 (8)0.0253 (7)0.0284 (7)0.0027 (6)0.0126 (6)
C10B0.0213 (6)0.0133 (6)0.0272 (7)0.0040 (5)0.0038 (5)
C11B0.0273 (7)0.0208 (6)0.0371 (8)0.0097 (6)0.0063 (6)
O12B0.0208 (5)0.0138 (4)0.0341 (5)0.0043 (4)0.0032 (4)
C13B0.0194 (6)0.0193 (6)0.0244 (6)0.0051 (5)0.0023 (5)
C14B0.0294 (8)0.0281 (7)0.0166 (6)0.0019 (5)0.0045 (5)
Cl1B0.0314 (2)0.0409 (2)0.02838 (19)0.00681 (15)0.00436 (16)
Cl2B0.0315 (2)0.0306 (2)0.0324 (2)0.00753 (16)0.00732 (16)
Cl3B0.0404 (2)0.0323 (2)0.0425 (2)0.01073 (19)0.00303 (18)
Geometric parameters (Å, º) top
N1A—C7A1.3643 (16)N1B—C7B1.3601 (16)
N1A—C2A1.4723 (16)N1B—C2B1.4669 (16)
N1A—H1A0.859 (9)N1B—H1B0.861 (9)
C2A—C10A1.5317 (17)C2B—C10B1.5318 (18)
C2A—C3A1.5323 (18)C2B—C3B1.5372 (18)
C2A—H2A1.0000C2B—H2B1.0000
C3A—O12A1.2328 (16)C3B—O12B1.2284 (16)
C3A—N4A1.3527 (16)C3B—N4B1.3587 (17)
N4A—C5A1.4575 (16)N4B—C5B1.4571 (16)
N4A—C13A1.4686 (17)N4B—C13B1.4672 (17)
C5A—N6A1.4619 (16)C5B—N6B1.4590 (17)
C5A—H51A0.9900C5B—H51B0.9900
C5A—H52A0.9900C5B—H52B0.9900
N6A—C7A1.3543 (16)N6B—C7B1.3564 (16)
N6A—H6A0.854 (9)N6B—H6B0.858 (9)
C7A—O8A1.2527 (16)C7B—O8B1.2542 (16)
C9A—C10A1.527 (2)C9B—C10B1.529 (2)
C9A—H9C0.9800C9B—H9F0.9800
C9A—H9B0.9800C9B—H9E0.9800
C9A—H9A0.9800C9B—H9D0.9800
C10A—C11A1.5334 (19)C10B—C11B1.536 (2)
C10A—H10A1.0000C10B—H10B1.0000
C11A—H11B0.9800C11B—H11D0.9800
C11A—H11A0.9800C11B—H11F0.9800
C11A—H11C0.9800C11B—H11E0.9800
C13A—H13C0.9800C13B—H13F0.9800
C13A—H13B0.9800C13B—H13E0.9800
C13A—H13A0.9800C13B—H13D0.9800
C14A—Cl2A1.7552 (17)C14B—Cl2B1.7550 (17)
C14A—Cl1A1.7599 (16)C14B—Cl3B1.7568 (17)
C14A—Cl3A1.7639 (15)C14B—Cl1B1.7708 (18)
C14A—D14A1.0000C14B—D14B1.0000
C7A—N1A—C2A127.28 (11)C7B—N1B—C2B126.24 (11)
C7A—N1A—H1A113.7 (12)C7B—N1B—H1B114.0 (12)
C2A—N1A—H1A115.9 (12)C2B—N1B—H1B118.7 (13)
N1A—C2A—C10A109.55 (10)N1B—C2B—C10B111.02 (10)
N1A—C2A—C3A106.95 (10)N1B—C2B—C3B106.22 (10)
C10A—C2A—C3A113.11 (11)C10B—C2B—C3B113.13 (11)
N1A—C2A—H2A109.0N1B—C2B—H2B108.8
C10A—C2A—H2A109.0C10B—C2B—H2B108.8
C3A—C2A—H2A109.0C3B—C2B—H2B108.8
O12A—C3A—N4A122.67 (12)O12B—C3B—N4B123.11 (12)
O12A—C3A—C2A122.53 (11)O12B—C3B—C2B122.86 (12)
N4A—C3A—C2A114.58 (11)N4B—C3B—C2B113.79 (11)
C3A—N4A—C5A120.61 (11)C3B—N4B—C5B120.32 (11)
C3A—N4A—C13A119.15 (11)C3B—N4B—C13B120.67 (11)
C5A—N4A—C13A119.60 (10)C5B—N4B—C13B117.65 (10)
N4A—C5A—N6A113.31 (10)N4B—C5B—N6B112.65 (10)
N4A—C5A—H51A108.9N4B—C5B—H51B109.1
N6A—C5A—H51A108.9N6B—C5B—H51B109.1
N4A—C5A—H52A108.9N4B—C5B—H52B109.1
N6A—C5A—H52A108.9N6B—C5B—H52B109.1
H51A—C5A—H52A107.7H51B—C5B—H52B107.8
C7A—N6A—C5A126.14 (11)C7B—N6B—C5B127.28 (11)
C7A—N6A—H6A116.5 (13)C7B—N6B—H6B119.6 (13)
C5A—N6A—H6A116.4 (13)C5B—N6B—H6B113.1 (13)
O8A—C7A—N6A120.59 (12)O8B—C7B—N6B120.41 (11)
O8A—C7A—N1A118.94 (11)O8B—C7B—N1B119.56 (11)
N6A—C7A—N1A120.45 (12)N6B—C7B—N1B120.03 (12)
C10A—C9A—H9C109.5C10B—C9B—H9F109.5
C10A—C9A—H9B109.5C10B—C9B—H9E109.5
H9C—C9A—H9B109.5H9F—C9B—H9E109.5
C10A—C9A—H9A109.5C10B—C9B—H9D109.5
H9C—C9A—H9A109.5H9F—C9B—H9D109.5
H9B—C9A—H9A109.5H9E—C9B—H9D109.5
C9A—C10A—C2A110.84 (11)C9B—C10B—C2B111.34 (11)
C9A—C10A—C11A109.90 (12)C9B—C10B—C11B109.67 (13)
C2A—C10A—C11A110.44 (11)C2B—C10B—C11B108.85 (11)
C9A—C10A—H10A108.5C9B—C10B—H10B109.0
C2A—C10A—H10A108.5C2B—C10B—H10B109.0
C11A—C10A—H10A108.5C11B—C10B—H10B109.0
C10A—C11A—H11B109.5C10B—C11B—H11D109.5
C10A—C11A—H11A109.5C10B—C11B—H11F109.5
H11B—C11A—H11A109.5H11D—C11B—H11F109.5
C10A—C11A—H11C109.5C10B—C11B—H11E109.5
H11B—C11A—H11C109.5H11D—C11B—H11E109.5
H11A—C11A—H11C109.5H11F—C11B—H11E109.5
N4A—C13A—H13C109.5N4B—C13B—H13F109.5
N4A—C13A—H13B109.5N4B—C13B—H13E109.5
H13C—C13A—H13B109.5H13F—C13B—H13E109.5
N4A—C13A—H13A109.5N4B—C13B—H13D109.5
H13C—C13A—H13A109.5H13F—C13B—H13D109.5
H13B—C13A—H13A109.5H13E—C13B—H13D109.5
Cl2A—C14A—Cl1A110.88 (9)Cl2B—C14B—Cl3B110.19 (9)
Cl2A—C14A—Cl3A110.39 (8)Cl2B—C14B—Cl1B110.44 (9)
Cl1A—C14A—Cl3A109.28 (9)Cl3B—C14B—Cl1B110.05 (9)
Cl2A—C14A—D14A108.7Cl2B—C14B—D14B108.7
Cl1A—C14A—D14A108.7Cl3B—C14B—D14B108.7
Cl3A—C14A—D14A108.7Cl1B—C14B—D14B108.7
C7A—N1A—C2A—C10A176.12 (12)C7B—N1B—C2B—C10B169.45 (12)
C7A—N1A—C2A—C3A60.94 (16)C7B—N1B—C2B—C3B67.17 (15)
N1A—C2A—C3A—O12A103.50 (14)N1B—C2B—C3B—O12B102.33 (14)
C10A—C2A—C3A—O12A17.19 (17)C10B—C2B—C3B—O12B19.71 (18)
N1A—C2A—C3A—N4A71.16 (13)N1B—C2B—C3B—N4B72.17 (13)
C10A—C2A—C3A—N4A168.15 (11)C10B—C2B—C3B—N4B165.79 (11)
O12A—C3A—N4A—C5A174.51 (13)O12B—C3B—N4B—C5B176.14 (12)
C2A—C3A—N4A—C5A0.14 (17)C2B—C3B—N4B—C5B1.66 (17)
O12A—C3A—N4A—C13A3.66 (19)O12B—C3B—N4B—C13B9.8 (2)
C2A—C3A—N4A—C13A170.99 (11)C2B—C3B—N4B—C13B164.72 (11)
C3A—N4A—C5A—N6A67.95 (16)C3B—N4B—C5B—N6B68.76 (15)
C13A—N4A—C5A—N6A102.86 (13)C13B—N4B—C5B—N6B98.02 (13)
N4A—C5A—N6A—C7A45.31 (18)N4B—C5B—N6B—C7B46.51 (19)
C5A—N6A—C7A—O8A169.28 (12)C5B—N6B—C7B—O8B171.00 (13)
C5A—N6A—C7A—N1A12.43 (19)C5B—N6B—C7B—N1B8.1 (2)
C2A—N1A—C7A—O8A179.10 (12)C2B—N1B—C7B—O8B176.09 (12)
C2A—N1A—C7A—N6A2.58 (19)C2B—N1B—C7B—N6B4.77 (19)
N1A—C2A—C10A—C9A53.89 (14)N1B—C2B—C10B—C9B52.22 (15)
C3A—C2A—C10A—C9A173.10 (11)C3B—C2B—C10B—C9B171.53 (12)
N1A—C2A—C10A—C11A175.93 (11)N1B—C2B—C10B—C11B173.23 (12)
C3A—C2A—C10A—C11A64.86 (15)C3B—C2B—C10B—C11B67.46 (14)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1A—H1A···O8Bi0.86 (1)2.07 (1)2.9012 (15)163 (2)
N1B—H1B···O8Aii0.86 (1)2.06 (1)2.9123 (14)174 (2)
N6A—H6A···O12Biii0.85 (1)2.13 (1)2.9600 (15)165 (2)
N6B—H6B···O12Aiv0.86 (1)2.14 (1)2.9239 (14)153 (2)
C13B—H13E···O8Bv0.982.503.4100 (17)154
C13A—H13B···O8Avi0.982.423.3256 (17)154
C5A—H51A···O8Avi0.992.553.4071 (16)145
C14A—D14A···O8Bi1.002.363.2024 (18)142
Symmetry codes: (i) x1, y, z; (ii) x+1, y, z; (iii) x1/2, y+1/2, z+1; (iv) x+1/2, y+3/2, z+1; (v) x1/2, y+3/2, z+1; (vi) x+1/2, y+1/2, z+1.
 

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