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The title compound, C6H14N22+·2C7H3N2O6·H2O, is a mono­hydrate of a 1:2 hydrate adduct of 1,4-di­aza­bi­cyclo­[2.2.2]­octane (DABCO) and 3,5-di­nitro­benzoic acid. The (DABCOH2)2+ cation adopts the role of a donor in intermolecular N—H...O hydrogen bonding, while both the 3,5-di­nitro­benzoate anions act as multiple acceptors of N—H...O, O—H...O and C—H...O hydrogen bonds. These hydrogen bonds result in the formation of a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804015077/ci6387sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804015077/ci6387Isup2.hkl
Contains datablock I

CCDC reference: 245333

Key indicators

  • Single-crystal X-ray study
  • T = 183 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.053
  • wR factor = 0.128
  • Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT213_ALERT_2_C Atom C8 has ADP max/min Ratio ............. 3.30 prolat PLAT213_ALERT_2_C Atom O9 has ADP max/min Ratio ............. 3.40 oblate PLAT213_ALERT_2_C Atom C15 has ADP max/min Ratio ............. 3.10 prolat PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.38 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O11 - C20 .. 5.03 su PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.62 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.33 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.77 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C18 - C20 ... 1.53 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O1W .. C3 .. 2.95 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O1W .. C4 .. 3.01 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O2 .. C19 .. 2.99 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O7 .. C13 .. 2.96 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4 PLAT731_ALERT_1_C Bond Calc 0.94(3), Rep 0.940(10) ...... 3.00 su-Rat N2 -H1N2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.90(3), Rep 0.900(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.91(3), Rep 0.910(10) ...... 3.00 su-Rat O1W -H2W1 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 102(3), Rep 102.0(14) ...... 2.14 su-Rat H1W1 -O1W -H2W1 1.555 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.94(3), Rep 0.940(10) ...... 3.00 su-Rat N2 -H2# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.90(3), Rep 0.900(10) ...... 3.00 su-Rat O1W -H3# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.91(3), Rep 0.910(10) ...... 3.00 su-Rat O1W -H4# 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 23 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 12 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 1990).

1,4-Diazabicyclo[2.2.2]octanium 3,5-dinitrobenzoate hydrate (1/2/1) top
Crystal data top
C6H14N22+·2C7H3N2O6·H2OF(000) = 1152
Mr = 554.44Dx = 1.600 Mg m3
Monoclinic, P21/nMelting point = 547–548 K
Hall symbol: -P 2ynMo Kα radiation, λ = 0.71073 Å
a = 11.6505 (5) ÅCell parameters from 10514 reflections
b = 10.4942 (5) Åθ = 2.7–25.0°
c = 19.4752 (9) ŵ = 0.14 mm1
β = 104.799 (1)°T = 183 K
V = 2302.10 (18) Å3Block, colorless
Z = 40.44 × 0.32 × 0.16 mm
Data collection top
Siemans SMART CCD area-detector
diffractometer
3987 independent reflections
Radiation source: fine-focus sealed tube2527 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.076
Detector resolution: 8.33 pixels mm-1θmax = 25.0°, θmin = 2.7°
ω scansh = 1313
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 1212
Tmin = 0.943, Tmax = 0.979l = 2023
10514 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)] = 0.053H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.128 w = 1/[σ2(Fo2) + (0.0309P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.94(Δ/σ)max < 0.001
4043 reflectionsΔρmax = 0.38 e Å3
367 parametersΔρmin = 0.44 e Å3
5 restraintsExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0103 (11)
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
O10.41254 (18)0.8045 (2)0.05850 (10)0.0277 (5)
O20.22084 (18)0.8344 (2)0.09265 (10)0.0295 (6)
O30.01936 (17)0.9737 (2)0.08401 (11)0.0318 (6)
O40.11981 (18)1.0762 (2)0.17760 (11)0.0288 (6)
O50.56178 (17)1.1103 (2)0.22600 (11)0.0257 (5)
O60.64253 (16)0.96043 (19)0.17053 (10)0.0210 (5)
O70.0168 (2)0.6351 (2)0.20386 (11)0.0347 (6)
O80.1735 (2)0.6359 (2)0.21563 (12)0.0415 (6)
O90.31627 (19)0.7500 (2)0.01027 (12)0.0419 (7)
O100.2002 (2)0.7230 (3)0.09475 (13)0.0444 (7)
O110.22504 (17)0.6257 (2)0.12702 (11)0.0293 (6)
O120.28812 (16)0.58126 (18)0.03045 (10)0.0205 (5)
N10.01735 (19)1.0356 (2)0.36656 (12)0.0137 (5)
H1N10.0861 (18)1.046 (3)0.4038 (12)0.049 (11)*
N20.16927 (19)1.0035 (2)0.26985 (12)0.0135 (5)
H1N20.237 (2)0.993 (4)0.2318 (14)0.088 (15)*
N30.3183 (2)0.8445 (2)0.04870 (12)0.0199 (6)
N40.1130 (2)1.0154 (2)0.12243 (13)0.0208 (6)
N50.0705 (2)0.6390 (2)0.17963 (13)0.0237 (6)
N60.2191 (2)0.7256 (2)0.03013 (15)0.0270 (6)
C10.0822 (2)1.0027 (3)0.39907 (15)0.0236 (7)
H1A0.10131.07670.42570.028*
H1B0.05880.93060.43260.028*
C20.1912 (3)0.9658 (3)0.33917 (15)0.0252 (8)
H2A0.20480.87270.34000.030*
H2B0.26271.00980.34590.030*
C30.0730 (2)0.9235 (3)0.25503 (16)0.0224 (7)
H3A0.05160.95500.21200.027*
H3B0.10030.83420.24650.027*
C40.0359 (2)0.9299 (3)0.31932 (15)0.0215 (7)
H4A0.04550.84810.34550.026*
H4B0.10850.94570.30310.026*
C50.0125 (3)1.1556 (3)0.32427 (16)0.0247 (7)
H5A0.04791.17240.29770.030*
H5B0.01321.22850.35640.030*
C60.1349 (3)1.1403 (3)0.27241 (16)0.0229 (7)
H6A0.19411.19250.28830.027*
H6B0.13231.16960.22450.027*
C70.3222 (2)0.9080 (3)0.01929 (14)0.0145 (6)
C80.2162 (2)0.9343 (3)0.03603 (14)0.0159 (6)
H80.14170.91440.00440.019*
C90.2240 (2)0.9906 (3)0.10078 (14)0.0152 (6)
C100.3310 (2)1.0250 (3)0.14709 (15)0.0173 (6)
H100.33251.06720.19050.021*
C110.4363 (2)0.9967 (3)0.12876 (14)0.0142 (6)
C120.4317 (2)0.9352 (3)0.06491 (14)0.0147 (6)
H120.50280.91210.05270.018*
C130.5553 (2)1.0275 (3)0.17985 (14)0.0163 (6)
C140.0487 (2)0.6517 (3)0.10205 (14)0.0159 (6)
C150.1440 (2)0.6832 (3)0.07411 (15)0.0181 (7)
H150.22170.69560.10380.022*
C160.1200 (2)0.6952 (3)0.00195 (15)0.0161 (6)
C170.0075 (2)0.6755 (2)0.04350 (15)0.0159 (6)
H170.00530.68460.09340.019*
C180.0858 (2)0.6422 (3)0.01395 (14)0.0139 (6)
C190.0645 (2)0.6300 (3)0.05930 (14)0.0149 (6)
H190.12710.60700.07990.018*
C200.2091 (2)0.6149 (3)0.06218 (16)0.0166 (7)
O1W0.0962 (2)0.7484 (2)0.21375 (14)0.0464 (7)
H1W10.052 (3)0.686 (2)0.226 (2)0.070*
H2W10.144 (3)0.704 (3)0.1921 (18)0.070*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0219 (13)0.0330 (13)0.0287 (13)0.0023 (10)0.0074 (10)0.0083 (10)
O20.0226 (13)0.0419 (15)0.0191 (12)0.0118 (10)0.0037 (10)0.0056 (10)
O30.0083 (12)0.0493 (15)0.0341 (14)0.0019 (10)0.0016 (10)0.0000 (11)
O40.0238 (13)0.0324 (14)0.0313 (14)0.0004 (10)0.0089 (10)0.0075 (11)
O50.0153 (12)0.0314 (13)0.0250 (13)0.0013 (9)0.0050 (9)0.0116 (10)
O60.0093 (11)0.0292 (12)0.0197 (12)0.0009 (9)0.0049 (8)0.0055 (9)
O70.0295 (14)0.0500 (16)0.0245 (13)0.0068 (11)0.0065 (11)0.0018 (11)
O80.0258 (15)0.0649 (18)0.0253 (13)0.0002 (12)0.0090 (11)0.0027 (12)
O90.0117 (13)0.0643 (18)0.0486 (16)0.0170 (11)0.0057 (11)0.0176 (13)
O100.0262 (14)0.080 (2)0.0309 (16)0.0099 (13)0.0135 (12)0.0059 (13)
O110.0149 (12)0.0540 (16)0.0150 (13)0.0100 (10)0.0034 (9)0.0027 (10)
O120.0072 (11)0.0328 (13)0.0192 (12)0.0041 (9)0.0009 (8)0.0013 (9)
N10.0053 (12)0.0188 (13)0.0139 (13)0.0023 (9)0.0033 (10)0.0010 (10)
N20.0046 (12)0.0191 (13)0.0137 (13)0.0006 (10)0.0035 (10)0.0004 (10)
N30.0184 (15)0.0202 (14)0.0173 (14)0.0070 (11)0.0024 (11)0.0007 (11)
N40.0122 (14)0.0228 (15)0.0253 (16)0.0015 (11)0.0013 (12)0.0067 (12)
N50.0216 (16)0.0247 (15)0.0202 (15)0.0028 (11)0.0031 (12)0.0008 (11)
N60.0115 (15)0.0336 (17)0.0363 (18)0.0068 (11)0.0068 (13)0.0083 (13)
C10.0101 (16)0.045 (2)0.0145 (16)0.0050 (14)0.0005 (12)0.0022 (14)
C20.0128 (16)0.042 (2)0.0181 (17)0.0092 (14)0.0004 (13)0.0029 (14)
C30.0092 (15)0.0291 (18)0.0247 (18)0.0031 (12)0.0033 (13)0.0141 (14)
C40.0098 (15)0.0269 (18)0.0245 (18)0.0023 (12)0.0018 (13)0.0077 (14)
C50.0201 (18)0.0200 (17)0.0247 (18)0.0042 (13)0.0117 (14)0.0034 (14)
C60.0181 (17)0.0171 (17)0.0248 (18)0.0025 (13)0.0101 (13)0.0016 (13)
C70.0149 (15)0.0137 (15)0.0115 (15)0.0027 (12)0.0026 (12)0.0025 (12)
C80.0083 (15)0.0165 (16)0.0168 (16)0.0032 (11)0.0078 (12)0.0058 (12)
C90.0081 (15)0.0168 (16)0.0181 (16)0.0001 (11)0.0017 (12)0.0028 (12)
C100.0150 (16)0.0167 (16)0.0179 (16)0.0014 (12)0.0002 (13)0.0006 (13)
C110.0094 (15)0.0127 (15)0.0155 (16)0.0023 (11)0.0056 (12)0.0041 (12)
C120.0117 (15)0.0131 (15)0.0166 (16)0.0001 (11)0.0014 (12)0.0043 (12)
C130.0111 (15)0.0207 (17)0.0130 (16)0.0022 (12)0.0046 (12)0.0012 (13)
C140.0113 (15)0.0170 (16)0.0156 (16)0.0002 (12)0.0031 (12)0.0030 (12)
C150.0064 (15)0.0162 (16)0.0262 (18)0.0001 (11)0.0059 (12)0.0066 (13)
C160.0075 (15)0.0174 (15)0.0244 (18)0.0012 (12)0.0055 (12)0.0057 (13)
C170.0144 (16)0.0143 (15)0.0173 (17)0.0001 (12)0.0009 (12)0.0037 (12)
C180.0078 (15)0.0116 (15)0.0199 (17)0.0004 (11)0.0009 (12)0.0021 (12)
C190.0110 (15)0.0136 (15)0.0187 (17)0.0002 (11)0.0017 (12)0.0010 (12)
C200.0072 (15)0.0147 (16)0.0245 (18)0.0002 (11)0.0023 (13)0.0036 (13)
O1W0.0463 (18)0.0461 (17)0.0503 (18)0.0009 (13)0.0187 (14)0.0066 (14)
Geometric parameters (Å, º) top
O1—N31.235 (3)C3—H3B0.99
O2—N31.240 (3)C4—H4A0.99
O3—N41.234 (3)C4—H4B0.99
O4—N41.234 (3)C5—C61.531 (4)
O5—C131.238 (3)C5—H5A0.99
O6—C131.286 (3)C5—H5B0.99
O7—N51.227 (3)C6—H6A0.99
O8—N51.225 (3)C6—H6B0.99
O9—N61.229 (3)C7—C81.383 (4)
O10—N61.221 (3)C7—C121.385 (4)
O11—C201.234 (3)C8—C91.375 (4)
O12—C201.283 (3)C8—H80.95
N1—C41.491 (3)C9—C101.387 (4)
N1—C51.497 (3)C10—C111.395 (4)
N1—C11.497 (3)C10—H100.95
N1—H1N10.94 (1)C11—C121.390 (4)
N2—C31.487 (3)C11—C131.521 (4)
N2—C61.488 (4)C12—H120.95
N2—C21.490 (3)C14—C191.387 (4)
N2—H1N20.94 (1)C14—C151.395 (4)
N3—C71.473 (3)C15—C161.367 (4)
N4—C91.482 (3)C15—H150.95
N5—C141.473 (4)C16—C171.397 (4)
N6—C161.482 (3)C17—C181.398 (4)
C1—C21.538 (4)C17—H170.95
C1—H1A0.99C18—C191.390 (4)
C1—H1B0.99C18—C201.529 (4)
C2—H2A0.99C19—H190.95
C2—H2B0.99O1W—H1W10.90 (1)
C3—C41.539 (4)O1W—H2W10.91 (1)
C3—H3A0.99
C4—N1—C5109.6 (2)C6—C5—H5B109.9
C4—N1—C1109.8 (2)H5A—C5—H5B108.3
C5—N1—C1109.3 (2)N2—C6—C5108.7 (2)
C4—N1—H1N1109 (2)N2—C6—H6A110.0
C5—N1—H1N1111 (2)C5—C6—H6A110.0
C1—N1—H1N1107 (2)N2—C6—H6B110.0
C3—N2—C6110.0 (2)C5—C6—H6B110.0
C3—N2—C2109.8 (2)H6A—C6—H6B108.3
C6—N2—C2109.4 (2)C8—C7—C12122.6 (3)
C3—N2—H1N2108 (3)C8—C7—N3118.5 (2)
C6—N2—H1N2108 (3)C12—C7—N3118.8 (2)
C2—N2—H1N2112 (3)C9—C8—C7116.6 (2)
O1—N3—O2123.9 (2)C9—C8—H8121.7
O1—N3—C7117.9 (2)C7—C8—H8121.7
O2—N3—C7118.1 (2)C8—C9—C10123.1 (3)
O4—N4—O3124.1 (2)C8—C9—N4118.6 (2)
O4—N4—C9118.1 (2)C10—C9—N4118.3 (2)
O3—N4—C9117.7 (2)C9—C10—C11118.8 (3)
O8—N5—O7124.5 (3)C9—C10—H10120.6
O8—N5—C14118.5 (2)C11—C10—H10120.6
O7—N5—C14117.0 (2)C12—C11—C10119.5 (2)
O10—N6—O9124.0 (2)C12—C11—C13120.3 (2)
O10—N6—C16118.3 (2)C10—C11—C13120.1 (3)
O9—N6—C16117.7 (3)C7—C12—C11119.3 (2)
N1—C1—C2108.4 (2)C7—C12—H12120.4
N1—C1—H1A110.0C11—C12—H12120.4
C2—C1—H1A110.0O5—C13—O6125.6 (3)
N1—C1—H1B110.0O5—C13—C11120.0 (2)
C2—C1—H1B110.0O6—C13—C11114.3 (2)
H1A—C1—H1B108.4C19—C14—C15122.3 (3)
N2—C2—C1108.7 (2)C19—C14—N5119.3 (2)
N2—C2—H2A109.9C15—C14—N5118.4 (2)
C1—C2—H2A109.9C16—C15—C14116.7 (3)
N2—C2—H2B109.9C16—C15—H15121.7
C1—C2—H2B109.9C14—C15—H15121.7
H2A—C2—H2B108.3C15—C16—C17123.4 (2)
N2—C3—C4108.8 (2)C15—C16—N6118.5 (2)
N2—C3—H3A109.9C17—C16—N6118.1 (3)
C4—C3—H3A109.9C16—C17—C18118.6 (3)
N2—C3—H3B109.9C16—C17—H17120.7
C4—C3—H3B109.9C18—C17—H17120.7
H3A—C3—H3B108.3C19—C18—C17119.5 (2)
N1—C4—C3108.4 (2)C19—C18—C20120.4 (2)
N1—C4—H4A110.0C17—C18—C20120.1 (2)
C3—C4—H4A110.0C14—C19—C18119.6 (2)
N1—C4—H4B110.0C14—C19—H19120.2
C3—C4—H4B110.0C18—C19—H19120.2
H4A—C4—H4B108.4O11—C20—O12125.4 (3)
N1—C5—C6108.7 (2)O11—C20—C18118.9 (2)
N1—C5—H5A109.9O12—C20—C18115.7 (2)
C6—C5—H5A109.9H1W1—O1W—H2W1102.0 (14)
N1—C5—H5B109.9
C4—N1—C1—C252.7 (3)N3—C7—C12—C11179.2 (2)
C5—N1—C1—C267.6 (3)C10—C11—C12—C72.7 (4)
C3—N2—C2—C167.8 (3)C13—C11—C12—C7179.9 (2)
C6—N2—C2—C153.0 (3)C12—C11—C13—O5160.3 (3)
N1—C1—C2—N212.7 (3)C10—C11—C13—O522.4 (4)
C6—N2—C3—C467.6 (3)C12—C11—C13—O620.5 (4)
C2—N2—C3—C452.8 (3)C10—C11—C13—O6156.8 (2)
C5—N1—C4—C352.5 (3)O8—N5—C14—C19167.2 (3)
C1—N1—C4—C367.6 (3)O7—N5—C14—C1914.3 (4)
N2—C3—C4—N112.6 (3)O8—N5—C14—C1511.8 (4)
C4—N1—C5—C667.9 (3)O7—N5—C14—C15166.7 (3)
C1—N1—C5—C652.6 (3)C19—C14—C15—C161.7 (4)
C3—N2—C6—C552.3 (3)N5—C14—C15—C16179.4 (2)
C2—N2—C6—C568.3 (3)C14—C15—C16—C171.1 (4)
N1—C5—C6—N213.0 (3)C14—C15—C16—N6178.6 (2)
O1—N3—C7—C8169.4 (2)O10—N6—C16—C15172.4 (3)
O2—N3—C7—C810.7 (4)O9—N6—C16—C156.5 (4)
O1—N3—C7—C128.4 (4)O10—N6—C16—C175.2 (4)
O2—N3—C7—C12171.5 (2)O9—N6—C16—C17175.9 (3)
C12—C7—C8—C90.6 (4)C15—C16—C17—C180.2 (4)
N3—C7—C8—C9178.4 (2)N6—C16—C17—C18177.7 (2)
C7—C8—C9—C102.4 (4)C16—C17—C18—C190.2 (4)
C7—C8—C9—N4177.3 (2)C16—C17—C18—C20177.6 (2)
O4—N4—C9—C8173.6 (2)C15—C14—C19—C181.3 (4)
O3—N4—C9—C86.4 (4)N5—C14—C19—C18179.8 (2)
O4—N4—C9—C106.7 (4)C17—C18—C19—C140.3 (4)
O3—N4—C9—C10173.3 (3)C20—C18—C19—C14178.2 (2)
C8—C9—C10—C112.7 (4)C19—C18—C20—O11179.5 (3)
N4—C9—C10—C11177.0 (2)C17—C18—C20—O111.7 (4)
C9—C10—C11—C120.1 (4)C19—C18—C20—O120.1 (4)
C9—C10—C11—C13177.2 (2)C17—C18—C20—O12178.0 (2)
C8—C7—C12—C113.1 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1N1···O11i0.94 (1)2.56 (2)3.119 (3)118 (2)
N1—H1N1···O12i0.94 (1)1.72 (2)2.658 (3)174 (3)
N2—H1N2···O6ii0.94 (1)1.63 (3)2.566 (3)174 (4)
O1W—H1W1···O5iii0.90 (1)1.97 (3)2.823 (3)156 (3)
O1W—H2W1···O110.91 (1)1.95 (3)2.839 (3)168 (3)
C1—H1B···O1iv0.992.503.332 (4)141
C3—H3A···O40.992.603.409 (3)139
C3—H3B···O5iii0.992.433.306 (4)148
C6—H6B···O2v0.992.513.397 (4)149
C6—H6B···O7v0.992.543.189 (4)123
C8—H8···O3v0.952.493.264 (3)138
C17—H17···O1W0.952.413.315 (4)160
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) x1, y, z; (iii) x+1/2, y1/2, z+1/2; (iv) x1/2, y+3/2, z+1/2; (v) x, y+2, z.
 

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