Download citation
Download citation
link to html
The structure of title co-crystal consists of a 2,3,5,6-tetra­kis­(pyridin-2-yl)pyrazine coformer and hydrogen peroxide solvent mol­ecules in a ratio of 1:4.75.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989017015328/pk2607sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989017015328/pk2607Isup2.hkl
Contains datablock I

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S2056989017015328/pk2607Isup3.cml
Supplementary material

CCDC reference: 1581165

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.006 Å
  • Disorder in solvent or counterion
  • R factor = 0.090
  • wR factor = 0.191
  • Data-to-parameter ratio = 11.8

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.00609 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 15.693 Check PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.134 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.596 18 Report
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 7 Note PLAT005_ALERT_5_G No Embedded Refinement Details found in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 15 Report PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.50 Check PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 10.00 Why ? PLAT300_ALERT_4_G Atom Site Occupancy of O61 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H61 is Constrained at 0.5 Check PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2).. 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 3).. 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 4).. 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 7).. 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 8).. 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 9).. 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 10).. 100% Note PLAT304_ALERT_4_G Non-Integer Number of Atoms ( 3.38) in Resd. # 2 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms ( 3.56) in Resd. # 4 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms ( 0.62) in Resd. # 7 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms ( 0.44) in Resd. # 9 Check PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 3 Note PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2016 Note PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still 66% Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 24 ALERT level G = General information/check it is not something unexpected 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 6 ALERT type 3 Indicator that the structure quality may be low 14 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

2,3,5,6-Tetrakis(pyridin-2-yl)pyrazine hydrogen peroxide 4.75-solvate top
Crystal data top
C24H16N6·4.75H2O2F(000) = 1150
Mr = 550.00Dx = 1.414 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 5939 reflections
a = 19.000 (7) Åθ = 2.2–30.1°
b = 7.382 (3) ŵ = 0.11 mm1
c = 20.212 (7) ÅT = 150 K
β = 114.271 (5)°Prism, colourless
V = 2584.3 (16) Å30.40 × 0.40 × 0.30 mm
Z = 4
Data collection top
Bruker SMART APEXII
diffractometer
4563 independent reflections
Radiation source: fine-focus sealed tube3870 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.035
ω scansθmax = 25.1°, θmin = 1.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
h = 2222
Tmin = 0.957, Tmax = 0.967k = 88
16397 measured reflectionsl = 2423
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)] = 0.090H-atom parameters constrained
wR(F2) = 0.191 w = 1/[σ2(Fo2) + (0.010P)2 + 10.P]
where P = (Fo2 + 2Fc2)/3
S = 1.17(Δ/σ)max < 0.001
4563 reflectionsΔρmax = 0.39 e Å3
388 parametersΔρmin = 0.36 e Å3
3 restraintsExtinction correction: SHELXTL (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0017 (4)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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)
O110.3518 (4)0.0660 (7)0.4736 (3)0.0662 (16)0.846 (9)
H110.36400.03530.51480.099*0.846 (9)
O120.3037 (3)0.0865 (7)0.4355 (3)0.0500 (13)0.846 (9)
H120.26020.05370.41290.075*0.846 (9)
O130.302 (2)0.084 (3)0.4427 (16)0.0662 (16)0.154 (9)
H130.25740.06740.41700.099*0.154 (9)
O140.325 (2)0.101 (4)0.4650 (18)0.0500 (13)0.154 (9)
H140.34480.08460.50790.075*0.154 (9)
O210.1982 (4)0.8976 (8)0.5494 (5)0.046 (2)0.75 (2)
H210.24280.90080.57680.068*0.75 (2)
O220.1750 (5)1.0887 (9)0.5388 (5)0.045 (2)0.75 (2)
H220.15781.09530.49550.068*0.75 (2)
O230.2088 (15)1.053 (3)0.5761 (17)0.054 (6)0.25 (2)
H230.25131.01140.59610.081*0.25 (2)
O240.1651 (17)0.951 (3)0.5117 (15)0.056 (7)0.25 (2)
H240.14960.99920.47290.084*0.25 (2)
O310.0252 (3)0.9210 (7)0.5133 (3)0.0661 (17)0.891 (9)
H310.06610.96770.52240.099*0.891 (9)
O320.014 (2)0.952 (6)0.4653 (14)0.0661 (17)0.109 (9)
H320.03090.95950.47450.099*0.109 (9)
O410.15205 (18)0.9727 (4)0.35656 (18)0.0412 (8)
H410.12670.89120.36120.062*
O420.1137 (2)1.1114 (4)0.38369 (18)0.0440 (9)
H420.12001.19550.36180.066*
O510.35556 (18)0.9097 (5)0.64562 (18)0.0438 (8)
H510.38020.82600.64150.066*
O520.3959 (2)1.0412 (5)0.61765 (18)0.0496 (9)
H520.38511.12640.63620.074*
O610.4922 (9)0.0768 (15)0.5192 (8)0.149 (6)*0.50
H610.44620.07500.50460.224*0.50
N10.35882 (19)0.3326 (5)0.68106 (18)0.0299 (8)
N20.43995 (19)0.6236 (5)0.63149 (18)0.0310 (8)
N30.06552 (18)0.6947 (5)0.37238 (18)0.0276 (8)
N40.13565 (19)0.4025 (5)0.30774 (17)0.0270 (8)
N50.19869 (18)0.5011 (5)0.53122 (17)0.0232 (7)
N60.29935 (18)0.5095 (5)0.46312 (17)0.0243 (7)
C110.2751 (2)0.4834 (6)0.5698 (2)0.0242 (9)
C120.3013 (2)0.4523 (6)0.6494 (2)0.0255 (9)
C130.2670 (2)0.5469 (6)0.6880 (2)0.0307 (10)
H13A0.22540.62770.66390.037*
C140.2949 (3)0.5205 (7)0.7624 (2)0.0374 (11)
H14A0.27230.58260.79000.045*
C150.3561 (3)0.4026 (7)0.7959 (2)0.0414 (12)
H15A0.37720.38470.84700.050*
C160.3856 (3)0.3116 (7)0.7531 (2)0.0375 (11)
H16A0.42710.22960.77610.045*
C210.3263 (2)0.4994 (6)0.5354 (2)0.0248 (9)
C220.4120 (2)0.5050 (6)0.5756 (2)0.0287 (9)
C230.4586 (2)0.3985 (7)0.5539 (2)0.0329 (10)
H23A0.43670.31770.51400.039*
C240.5380 (2)0.4123 (7)0.5916 (2)0.0380 (11)
H24A0.57160.33980.57840.046*
C250.5674 (2)0.5328 (8)0.6485 (3)0.0444 (13)
H25A0.62170.54590.67470.053*
C260.5169 (2)0.6350 (7)0.6671 (3)0.0396 (11)
H26A0.53780.71660.70680.048*
C310.1721 (2)0.5232 (5)0.45945 (19)0.0199 (8)
C320.0876 (2)0.5562 (5)0.42050 (19)0.0215 (8)
C330.0354 (2)0.4529 (6)0.4356 (2)0.0240 (9)
H33A0.05300.35720.47000.029*
C340.0424 (2)0.4894 (6)0.4006 (2)0.0283 (9)
H34A0.07910.41960.41020.034*
C350.0658 (2)0.6309 (7)0.3507 (2)0.0371 (11)
H35A0.11900.65980.32560.045*
C360.0101 (2)0.7290 (7)0.3384 (2)0.0356 (11)
H36A0.02650.82520.30420.043*
C410.2231 (2)0.5160 (5)0.4245 (2)0.0217 (8)
C420.1960 (2)0.5127 (6)0.3444 (2)0.0249 (9)
C430.2327 (2)0.6153 (6)0.3100 (2)0.0294 (9)
H43A0.27570.68930.33760.035*
C440.2056 (2)0.6080 (7)0.2353 (2)0.0334 (10)
H44A0.22990.67630.21070.040*
C450.1427 (3)0.4993 (7)0.1970 (2)0.0372 (11)
H45A0.12250.49320.14560.045*
C460.1094 (3)0.3989 (6)0.2350 (2)0.0329 (10)
H46A0.06620.32450.20830.039*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O110.075 (4)0.052 (3)0.057 (3)0.014 (3)0.013 (3)0.001 (2)
O120.053 (3)0.051 (3)0.046 (3)0.002 (2)0.020 (3)0.005 (3)
O130.075 (4)0.052 (3)0.057 (3)0.014 (3)0.013 (3)0.001 (2)
O140.053 (3)0.051 (3)0.046 (3)0.002 (2)0.020 (3)0.005 (3)
O210.045 (3)0.022 (3)0.062 (5)0.006 (2)0.015 (3)0.009 (3)
O220.054 (5)0.034 (4)0.051 (4)0.011 (3)0.026 (4)0.008 (3)
O230.053 (12)0.050 (12)0.054 (14)0.018 (9)0.017 (11)0.002 (10)
O240.067 (15)0.039 (12)0.054 (12)0.013 (10)0.015 (12)0.015 (10)
O310.046 (3)0.066 (4)0.084 (4)0.006 (2)0.023 (3)0.019 (3)
O320.046 (3)0.066 (4)0.084 (4)0.006 (2)0.023 (3)0.019 (3)
O410.0441 (19)0.0314 (18)0.060 (2)0.0005 (15)0.0332 (17)0.0008 (16)
O420.062 (2)0.0319 (19)0.055 (2)0.0017 (16)0.0406 (18)0.0050 (16)
O510.0428 (19)0.040 (2)0.053 (2)0.0024 (16)0.0236 (16)0.0053 (16)
O520.062 (2)0.044 (2)0.050 (2)0.0047 (18)0.0307 (18)0.0026 (17)
N10.0267 (18)0.034 (2)0.0260 (18)0.0024 (16)0.0076 (14)0.0065 (15)
N20.0246 (18)0.033 (2)0.0324 (19)0.0004 (15)0.0087 (15)0.0069 (16)
N30.0224 (17)0.032 (2)0.0316 (18)0.0030 (15)0.0143 (14)0.0028 (15)
N40.0268 (18)0.031 (2)0.0245 (17)0.0013 (15)0.0114 (14)0.0026 (15)
N50.0201 (16)0.0252 (18)0.0246 (17)0.0034 (14)0.0096 (13)0.0016 (14)
N60.0235 (17)0.0241 (18)0.0271 (17)0.0006 (14)0.0123 (14)0.0058 (14)
C110.0234 (19)0.024 (2)0.0248 (19)0.0030 (16)0.0097 (16)0.0010 (16)
C120.0208 (19)0.031 (2)0.025 (2)0.0072 (17)0.0096 (16)0.0005 (17)
C130.026 (2)0.039 (3)0.027 (2)0.0044 (19)0.0112 (17)0.0007 (18)
C140.039 (2)0.046 (3)0.031 (2)0.012 (2)0.017 (2)0.003 (2)
C150.043 (3)0.050 (3)0.024 (2)0.013 (2)0.007 (2)0.004 (2)
C160.033 (2)0.045 (3)0.029 (2)0.003 (2)0.0070 (19)0.008 (2)
C210.0216 (19)0.026 (2)0.025 (2)0.0003 (17)0.0082 (16)0.0015 (17)
C220.023 (2)0.037 (3)0.024 (2)0.0014 (18)0.0079 (16)0.0115 (19)
C230.024 (2)0.051 (3)0.026 (2)0.006 (2)0.0129 (17)0.011 (2)
C240.026 (2)0.051 (3)0.040 (2)0.010 (2)0.017 (2)0.020 (2)
C250.019 (2)0.063 (4)0.047 (3)0.004 (2)0.009 (2)0.019 (3)
C260.028 (2)0.041 (3)0.039 (2)0.009 (2)0.0039 (19)0.008 (2)
C310.0243 (19)0.0136 (19)0.0240 (19)0.0047 (15)0.0121 (16)0.0011 (15)
C320.0224 (19)0.024 (2)0.0203 (18)0.0004 (16)0.0112 (15)0.0025 (16)
C330.025 (2)0.029 (2)0.0189 (18)0.0030 (17)0.0103 (16)0.0022 (16)
C340.0204 (19)0.040 (3)0.026 (2)0.0063 (18)0.0105 (16)0.0057 (19)
C350.018 (2)0.054 (3)0.036 (2)0.006 (2)0.0076 (18)0.002 (2)
C360.027 (2)0.041 (3)0.039 (2)0.007 (2)0.0141 (19)0.008 (2)
C410.0215 (19)0.019 (2)0.027 (2)0.0008 (16)0.0120 (16)0.0035 (16)
C420.0221 (19)0.028 (2)0.027 (2)0.0058 (17)0.0122 (16)0.0016 (17)
C430.022 (2)0.040 (3)0.030 (2)0.0027 (18)0.0144 (17)0.0044 (19)
C440.033 (2)0.044 (3)0.031 (2)0.006 (2)0.0208 (19)0.009 (2)
C450.044 (3)0.049 (3)0.023 (2)0.012 (2)0.0183 (19)0.001 (2)
C460.035 (2)0.038 (3)0.024 (2)0.001 (2)0.0107 (18)0.0081 (19)
Geometric parameters (Å, º) top
O11—H110.8000C12—C131.392 (6)
O12—H120.8001C13—C141.387 (6)
O13—H130.8000C13—H13A0.9500
O14—H140.7999C14—C151.386 (7)
O21—O221.467 (12)C14—H14A0.9500
O21—H210.8000C15—C161.383 (7)
O22—H220.8002C15—H15A0.9500
O23—O241.44 (4)C16—H16A0.9500
O23—H230.8001C21—C221.491 (5)
O24—H240.7998C22—C231.384 (6)
O31—O31i1.465 (9)C23—C241.386 (6)
O31—H310.7999C23—H23A0.9500
O31—H320.8813C24—C251.378 (7)
O32—O32i1.463 (13)C24—H24A0.9500
O32—H320.7999C25—C261.389 (7)
O41—O421.486 (4)C25—H25A0.9500
O41—H410.7997C26—H26A0.9500
O42—H420.8001C31—C411.415 (5)
O51—O521.485 (5)C31—C321.489 (5)
O51—H510.8002C32—C331.382 (5)
O52—H520.8001C33—C341.377 (5)
O61—O61ii1.471 (10)C33—H33A0.9500
O61—H610.7999C34—C351.391 (6)
N1—C161.340 (5)C34—H34A0.9500
N1—C121.345 (5)C35—C361.387 (6)
N2—C261.340 (5)C35—H35A0.9500
N2—C221.354 (6)C36—H36A0.9500
N3—C361.338 (5)C41—C421.483 (5)
N3—C321.353 (5)C42—C431.394 (6)
N4—C461.345 (5)C43—C441.381 (6)
N4—C421.352 (5)C43—H43A0.9500
N5—C311.336 (5)C44—C451.383 (6)
N5—C111.342 (5)C44—H44A0.9500
N6—C411.335 (5)C45—C461.391 (6)
N6—C211.337 (5)C45—H45A0.9500
C11—C211.416 (5)C46—H46A0.9500
C11—C121.493 (5)
O12—O11—H11100.6C22—C23—C24118.6 (4)
O11—O12—H12110.1C22—C23—H23A120.7
H12—O12—H14128.2C24—C23—H23A120.7
H13—O12—H14107.7C25—C24—C23118.8 (4)
O14—O13—H1399.5C25—C24—H24A120.6
H11—O14—H12115.4C23—C24—H24A120.6
O13—O14—H1497.8C24—C25—C26119.2 (4)
O22—O21—H21104.0C24—C25—H25A120.4
O21—O22—H22100.4C26—C25—H25A120.4
O24—O23—H23110.2N2—C26—C25122.9 (5)
O23—O24—H24119.8N2—C26—H26A118.5
O31i—O31—H3199.7C25—C26—H26A118.5
O32i—O32—H3278.8N5—C31—C41120.5 (3)
O42—O41—H4193.7N5—C31—C32116.0 (3)
O41—O42—H4297.0C41—C31—C32123.5 (3)
O52—O51—H5192.9N3—C32—C33122.5 (4)
O51—O52—H5293.7N3—C32—C31116.9 (3)
O61ii—O61—H61102.7C33—C32—C31120.6 (3)
C16—N1—C12117.7 (4)C34—C33—C32119.6 (4)
C26—N2—C22117.1 (4)C34—C33—H33A120.2
C36—N3—C32117.5 (4)C32—C33—H33A120.2
C46—N4—C42117.5 (4)C33—C34—C35118.4 (4)
C31—N5—C11118.6 (3)C33—C34—H34A120.8
C41—N6—C21118.5 (3)C35—C34—H34A120.8
N5—C11—C21120.2 (3)C36—C35—C34118.8 (4)
N5—C11—C12116.4 (3)C36—C35—H35A120.6
C21—C11—C12123.4 (3)C34—C35—H35A120.6
N1—C12—C13122.6 (4)N3—C36—C35123.2 (4)
N1—C12—C11117.4 (4)N3—C36—H36A118.4
C13—C12—C11120.0 (4)C35—C36—H36A118.4
C14—C13—C12118.6 (4)N6—C41—C31120.7 (3)
C14—C13—H13A120.7N6—C41—C42116.3 (3)
C12—C13—H13A120.7C31—C41—C42122.9 (3)
C15—C14—C13119.2 (4)N4—C42—C43122.6 (4)
C15—C14—H14A120.4N4—C42—C41116.4 (3)
C13—C14—H14A120.4C43—C42—C41121.0 (4)
C16—C15—C14118.3 (4)C44—C43—C42119.1 (4)
C16—C15—H15A120.9C44—C43—H43A120.5
C14—C15—H15A120.9C42—C43—H43A120.5
N1—C16—C15123.6 (4)C43—C44—C45118.8 (4)
N1—C16—H16A118.2C43—C44—H44A120.6
C15—C16—H16A118.2C45—C44—H44A120.6
N6—C21—C11120.6 (3)C44—C45—C46119.0 (4)
N6—C21—C22115.8 (3)C44—C45—H45A120.5
C11—C21—C22123.5 (3)C46—C45—H45A120.5
N2—C22—C23123.3 (4)N4—C46—C45123.0 (4)
N2—C22—C21116.0 (4)N4—C46—H46A118.5
C23—C22—C21120.6 (4)C45—C46—H46A118.5
C31—N5—C11—C213.9 (6)C41—C31—C32—N347.1 (5)
C31—N5—C11—C12177.8 (4)N5—C31—C32—C3345.2 (5)
C16—N1—C12—C133.0 (6)C41—C31—C32—C33135.2 (4)
C16—N1—C12—C11176.3 (4)N3—C32—C33—C340.4 (6)
N5—C11—C12—N1140.0 (4)C31—C32—C33—C34178.0 (3)
C21—C11—C12—N141.8 (6)C32—C33—C34—C350.1 (6)
N5—C11—C12—C1340.7 (6)C33—C34—C35—C360.0 (6)
C21—C11—C12—C13137.6 (4)C32—N3—C36—C350.5 (7)
N1—C12—C13—C142.0 (6)C34—C35—C36—N30.2 (7)
C11—C12—C13—C14177.3 (4)C21—N6—C41—C313.8 (6)
C12—C13—C14—C150.5 (7)C21—N6—C41—C42175.4 (4)
C13—C14—C15—C161.8 (7)N5—C31—C41—N68.3 (6)
C12—N1—C16—C151.6 (7)C32—C31—C41—N6171.2 (4)
C14—C15—C16—N10.7 (7)N5—C31—C41—C42170.9 (4)
C41—N6—C21—C114.3 (6)C32—C31—C41—C429.6 (6)
C41—N6—C21—C22176.0 (4)C46—N4—C42—C432.3 (6)
N5—C11—C21—N68.4 (6)C46—N4—C42—C41179.2 (4)
C12—C11—C21—N6173.4 (4)N6—C41—C42—N4135.6 (4)
N5—C11—C21—C22171.9 (4)C31—C41—C42—N443.6 (5)
C12—C11—C21—C226.2 (7)N6—C41—C42—C4342.8 (6)
C26—N2—C22—C230.4 (6)C31—C41—C42—C43137.9 (4)
C26—N2—C22—C21178.1 (4)N4—C42—C43—C441.5 (6)
N6—C21—C22—N2130.8 (4)C41—C42—C43—C44179.9 (4)
C11—C21—C22—N249.6 (6)C42—C43—C44—C450.2 (6)
N6—C21—C22—C2347.0 (6)C43—C44—C45—C461.0 (7)
C11—C21—C22—C23132.7 (4)C42—N4—C46—C451.6 (6)
N2—C22—C23—C240.6 (6)C44—C45—C46—N40.1 (7)
C21—C22—C23—C24178.1 (4)H11—O11—O12—H12116.1
C22—C23—C24—C250.8 (6)H13—O13—O14—H14127.8
C23—C24—C25—C260.9 (7)H21—O21—O22—H22125.3
C22—N2—C26—C250.5 (6)H23—O23—O24—H24118.1
C24—C25—C26—N20.8 (7)H31—O31—O31i—H31i180.0
C11—N5—C31—C414.1 (6)H32—O32—O32i—H32i180.0
C11—N5—C31—C32175.5 (4)H41—O41—O42—H42152.1
C36—N3—C32—C330.6 (6)H51—O51—O52—H52158.2
C36—N3—C32—C31178.3 (4)H61—O61—O61ii—H61ii180.0
N5—C31—C32—N3132.5 (4)
Symmetry codes: (i) x, y+2, z+1; (ii) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O11—H11···O52iii0.801.992.793 (7)179
O12—H12···O41iii0.801.992.789 (7)180
O13—H13···O41iii0.801.892.69 (4)180
O14—H14···O52iii0.802.052.85 (3)179
O21—H21···O510.802.022.820 (9)180
O22—H22···O420.802.072.866 (11)180
O23—H23···O510.801.962.77 (3)180
O24—H24···O420.801.842.64 (3)180
O31—H31···O220.802.152.947 (9)176
O32—H32···O240.802.343.14 (5)173
O41—H41···N30.801.932.729 (5)180
O42—H42···N4iv0.801.972.770 (5)180
O51—H51···N20.801.942.737 (5)180
O52—H52···N1iv0.801.942.740 (5)180
O61—H61···O110.801.642.440 (17)178
Symmetry codes: (iii) x, y1, z; (iv) x, y+1, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds