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In the mol­ecule of the title hexa­peptide, Boc0–Gly1–ΔEPhe2–Gly3–Gly4–ΔEPhe5–Gly6–OH, C31H36N6O9, there are two overlapping β-turns, one of type II on the ΔEPhe2EPhe is isomer E of the α,β-dehydro­phenyl­alanine residue) and Gly3 residues and the second of type III′ on the Gly3 and Gly4 residues. All amino acids in the peptide are linked trans to each other. Three relatively strong intra­molecular N—H...O hydrogen bonds stabilize the crystal structure. Two of them, of the 4→1 type, are responsible for two β-turns in the peptide.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049841/lh2225sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049841/lh2225Isup2.hkl
Contains datablock I

CCDC reference: 633908

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.057
  • wR factor = 0.153
  • Data-to-parameter ratio = 8.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.93 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.88 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.26 Ratio PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6
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 76.73 From the CIF: _reflns_number_total 3590 Count of symmetry unique reflns 3845 Completeness (_total/calc) 93.37% 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 no
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2003); cell refinement: CrysAlis CCD; data reduction: CrysAlis CCD; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXL97.

N-[tert-butoxycarbonyl-glycyl-(E)-α,β-dehydrophenylalanylglycylglycyl- (E)-α,β-dehydrophenylalanyl]glycine top
Crystal data top
C31H36N6O9F(000) = 1344
Mr = 636.66Dx = 1.305 Mg m3
Orthorhombic, P212121Cu Kα radiation, λ = 1.5418 Å
Hall symbol: P 2ac 2abCell parameters from 20397 reflections
a = 9.552 (2) Åθ = 3–76°
b = 14.008 (3) ŵ = 0.81 mm1
c = 24.214 (5) ÅT = 100 K
V = 3239.9 (12) Å3Block, colourless
Z = 40.15 × 0.10 × 0.10 mm
Data collection top
Xcalibur PX κ-geometry CCD detector
diffractometer
3590 independent reflections
Radiation source: fine-focus sealed tube3139 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.066
ω and θ scansθmax = 76.7°, θmin = 3.7°
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2003)
h = 1111
Tmin = 0.900, Tmax = 0.948k = 816
25776 measured reflectionsl = 2930
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)] = 0.057H-atom parameters constrained
wR(F2) = 0.153 w = 1/[σ2(Fo2) + (0.088P)2 + 1.68P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max < 0.001
3590 reflectionsΔρmax = 0.42 e Å3
420 parametersΔρmin = 0.30 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0031 (4)
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
N10.6756 (4)0.6195 (3)0.75417 (14)0.0339 (8)
H10.73490.65700.77160.041*
C60.7291 (5)0.5495 (3)0.71703 (17)0.0373 (10)
H6A0.67610.48930.72180.045*
H6B0.82830.53650.72620.045*
C70.7191 (4)0.5814 (3)0.65723 (17)0.0322 (9)
O30.6481 (3)0.6505 (2)0.64357 (12)0.0379 (7)
N20.7878 (4)0.5257 (2)0.62075 (13)0.0299 (7)
H20.84020.47870.63330.036*
C80.7787 (4)0.5403 (3)0.56322 (16)0.0274 (8)
C90.8936 (4)0.5340 (3)0.53164 (17)0.0326 (9)
H9A0.97940.52680.55110.039*
C100.9053 (4)0.5367 (3)0.47144 (17)0.0316 (9)
C111.0253 (5)0.5786 (3)0.4484 (2)0.0405 (10)
H11A1.09780.60120.47180.049*
C121.0387 (6)0.5872 (4)0.3914 (2)0.0492 (13)
H12A1.11960.61640.37610.059*
C130.9345 (6)0.5533 (4)0.3572 (2)0.0510 (13)
H13A0.94280.56080.31830.061*
C140.8183 (6)0.5087 (4)0.3792 (2)0.0472 (12)
H14A0.74800.48400.35540.057*
C150.8042 (5)0.5000 (3)0.43595 (18)0.0395 (10)
H15A0.72450.46850.45080.047*
C160.6313 (4)0.5573 (3)0.54315 (15)0.0269 (8)
O40.5338 (3)0.50456 (19)0.55643 (11)0.0295 (6)
N30.6155 (3)0.6351 (2)0.51123 (13)0.0301 (7)
H30.68910.67050.50350.036*
C170.4804 (4)0.6619 (3)0.48927 (17)0.0325 (9)
H17A0.44260.60770.46770.039*
H17B0.49330.71620.46360.039*
C180.3744 (4)0.6899 (3)0.53236 (17)0.0293 (8)
O50.2500 (3)0.7003 (2)0.51928 (13)0.0364 (7)
N40.4173 (4)0.7016 (2)0.58420 (14)0.0298 (7)
H40.50730.69950.59180.036*
C190.3176 (4)0.7178 (3)0.62820 (18)0.0319 (9)
H19A0.25930.77390.61890.038*
H19B0.36900.73240.66270.038*
C200.2234 (4)0.6327 (3)0.63788 (16)0.0279 (8)
O60.1055 (3)0.6420 (2)0.65831 (12)0.0339 (7)
N50.2774 (3)0.5459 (2)0.62490 (13)0.0260 (7)
H50.36550.54180.61460.031*
C210.1948 (4)0.4613 (3)0.62754 (15)0.0248 (7)
C220.1931 (4)0.4038 (3)0.58295 (16)0.0278 (8)
H22A0.24350.42590.55160.033*
C230.1227 (5)0.3108 (3)0.57685 (16)0.0310 (8)
C240.0750 (5)0.2860 (4)0.52410 (19)0.0430 (11)
H24A0.09190.32790.49400.052*
C250.0039 (6)0.2018 (4)0.5151 (2)0.0537 (13)
H25A0.02810.18620.47910.064*
C260.0204 (6)0.1410 (4)0.5580 (2)0.0542 (14)
H26A0.07120.08360.55200.065*
C270.0283 (6)0.1622 (3)0.6098 (2)0.0497 (12)
H27A0.01180.11900.63940.060*
C280.1018 (5)0.2468 (3)0.61976 (18)0.0371 (10)
H28A0.13720.26030.65560.045*
C290.1179 (4)0.4443 (2)0.67989 (15)0.0236 (7)
O70.0074 (3)0.42020 (19)0.68095 (11)0.0268 (6)
N60.1922 (3)0.4528 (2)0.72685 (13)0.0291 (7)
H60.28100.46930.72580.035*
C300.1241 (5)0.4343 (3)0.77908 (15)0.0319 (9)
H30A0.04010.47530.78210.038*
H30B0.18860.45170.80950.038*
C310.0813 (4)0.3313 (3)0.78571 (15)0.0298 (9)
O80.0078 (4)0.3209 (2)0.82781 (13)0.0409 (8)
H80.02420.26270.83280.061*
O90.1206 (3)0.2666 (2)0.75700 (11)0.0351 (7)
C50.5379 (4)0.6303 (3)0.76361 (17)0.0305 (8)
O20.4463 (3)0.5724 (2)0.75091 (12)0.0380 (7)
O10.5178 (4)0.7135 (2)0.78965 (14)0.0435 (8)
C10.3888 (5)0.7359 (3)0.82038 (19)0.0414 (11)
C40.2693 (6)0.7528 (4)0.7816 (2)0.0522 (13)
H4A0.24840.69380.76150.078*
H4B0.29470.80300.75530.078*
H4C0.18660.77270.80260.078*
C30.4332 (8)0.8268 (4)0.8504 (3)0.0676 (18)
H3A0.51440.81320.87380.101*
H3B0.35560.84970.87330.101*
H3C0.45790.87590.82320.101*
C20.3600 (6)0.6578 (4)0.8623 (2)0.0521 (13)
H2A0.44530.64490.88360.078*
H2B0.33070.59960.84310.078*
H2C0.28540.67850.88740.078*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N10.0221 (17)0.046 (2)0.0340 (18)0.0006 (14)0.0016 (14)0.0037 (16)
C60.035 (2)0.045 (2)0.032 (2)0.0110 (19)0.0005 (19)0.0008 (18)
C70.025 (2)0.038 (2)0.034 (2)0.0026 (17)0.0018 (17)0.0024 (17)
O30.0361 (17)0.0381 (17)0.0394 (16)0.0125 (13)0.0061 (13)0.0019 (13)
N20.0259 (17)0.0346 (18)0.0291 (16)0.0074 (14)0.0014 (14)0.0021 (13)
C80.0201 (18)0.0316 (19)0.0304 (19)0.0037 (15)0.0000 (16)0.0002 (15)
C90.0224 (19)0.040 (2)0.035 (2)0.0061 (17)0.0011 (17)0.0005 (17)
C100.026 (2)0.034 (2)0.035 (2)0.0038 (16)0.0031 (17)0.0007 (16)
C110.038 (2)0.036 (2)0.048 (3)0.0017 (19)0.008 (2)0.0064 (19)
C120.059 (3)0.039 (2)0.050 (3)0.005 (2)0.026 (3)0.001 (2)
C130.067 (4)0.041 (3)0.044 (3)0.017 (2)0.014 (3)0.002 (2)
C140.053 (3)0.053 (3)0.036 (2)0.015 (2)0.001 (2)0.006 (2)
C150.035 (2)0.047 (2)0.037 (2)0.006 (2)0.002 (2)0.0049 (19)
C160.0249 (19)0.0286 (19)0.0270 (18)0.0012 (15)0.0038 (16)0.0026 (14)
O40.0258 (14)0.0276 (13)0.0350 (14)0.0011 (11)0.0033 (12)0.0033 (11)
N30.0211 (16)0.0337 (17)0.0355 (17)0.0007 (13)0.0025 (14)0.0085 (14)
C170.023 (2)0.040 (2)0.035 (2)0.0051 (16)0.0017 (17)0.0083 (17)
C180.027 (2)0.0258 (18)0.035 (2)0.0010 (15)0.0008 (17)0.0077 (15)
O50.0257 (15)0.0388 (16)0.0449 (17)0.0054 (12)0.0041 (13)0.0067 (13)
N40.0226 (16)0.0277 (16)0.0392 (18)0.0005 (12)0.0021 (14)0.0004 (13)
C190.029 (2)0.0249 (18)0.041 (2)0.0018 (15)0.0058 (18)0.0015 (16)
C200.0240 (19)0.0285 (19)0.0312 (19)0.0022 (15)0.0026 (16)0.0023 (15)
O60.0264 (15)0.0338 (15)0.0415 (16)0.0021 (12)0.0067 (13)0.0033 (12)
N50.0197 (15)0.0242 (15)0.0342 (17)0.0008 (12)0.0001 (13)0.0001 (13)
C210.0193 (17)0.0248 (17)0.0302 (18)0.0022 (14)0.0052 (15)0.0017 (14)
C220.0242 (19)0.0293 (19)0.0299 (18)0.0007 (15)0.0024 (16)0.0015 (15)
C230.030 (2)0.034 (2)0.0284 (18)0.0007 (16)0.0051 (17)0.0045 (15)
C240.046 (3)0.047 (3)0.036 (2)0.003 (2)0.002 (2)0.0119 (19)
C250.057 (3)0.054 (3)0.051 (3)0.010 (3)0.000 (3)0.018 (2)
C260.048 (3)0.042 (3)0.072 (3)0.011 (2)0.006 (3)0.025 (2)
C270.058 (3)0.033 (2)0.058 (3)0.008 (2)0.016 (3)0.006 (2)
C280.046 (3)0.028 (2)0.037 (2)0.0027 (18)0.005 (2)0.0065 (16)
C290.0212 (18)0.0228 (17)0.0268 (18)0.0005 (14)0.0016 (16)0.0001 (13)
O70.0187 (13)0.0293 (13)0.0324 (14)0.0022 (10)0.0000 (11)0.0018 (10)
N60.0205 (16)0.0409 (18)0.0260 (15)0.0086 (14)0.0016 (13)0.0019 (13)
C300.036 (2)0.036 (2)0.0230 (17)0.0061 (18)0.0021 (17)0.0002 (15)
C310.024 (2)0.042 (2)0.0232 (17)0.0031 (16)0.0025 (16)0.0039 (16)
O80.0427 (18)0.0376 (16)0.0425 (17)0.0074 (14)0.0179 (15)0.0014 (13)
O90.0377 (17)0.0336 (15)0.0340 (15)0.0062 (12)0.0076 (13)0.0015 (11)
C50.028 (2)0.032 (2)0.0315 (19)0.0001 (16)0.0016 (16)0.0065 (15)
O20.0331 (16)0.0398 (17)0.0411 (16)0.0046 (13)0.0023 (14)0.0077 (13)
O10.0395 (18)0.0373 (17)0.0536 (19)0.0015 (14)0.0056 (15)0.0163 (14)
C10.041 (3)0.045 (3)0.039 (2)0.013 (2)0.000 (2)0.0150 (19)
C40.049 (3)0.061 (3)0.047 (3)0.023 (3)0.001 (2)0.008 (2)
C30.078 (4)0.060 (4)0.066 (4)0.017 (3)0.014 (3)0.033 (3)
C20.049 (3)0.066 (3)0.042 (3)0.019 (3)0.005 (2)0.003 (2)
Geometric parameters (Å, º) top
N1—C51.344 (5)N5—H50.8800
N1—C61.425 (5)C21—C221.347 (5)
N1—H10.8800C21—C291.484 (5)
C6—C71.518 (6)C22—C231.474 (6)
C6—H6A0.9900C22—H22A0.9500
C6—H6B0.9900C23—C281.387 (6)
C7—O31.228 (5)C23—C241.400 (6)
C7—N21.349 (5)C24—C251.378 (7)
N2—C81.411 (5)C24—H24A0.9500
N2—H20.8800C25—C261.364 (8)
C8—C91.341 (6)C25—H25A0.9500
C8—C161.509 (5)C26—C271.370 (8)
C9—C101.462 (6)C26—H26A0.9500
C9—H9A0.9500C27—C281.399 (6)
C10—C151.391 (6)C27—H27A0.9500
C10—C111.404 (6)C28—H28A0.9500
C11—C121.390 (7)C29—O71.244 (5)
C11—H11A0.9500C29—N61.346 (5)
C12—C131.380 (8)N6—C301.445 (5)
C12—H12A0.9500N6—H60.8800
C13—C141.381 (8)C30—C311.508 (6)
C13—H13A0.9500C30—H30A0.9900
C14—C151.386 (7)C30—H30B0.9900
C14—H14A0.9500C31—O91.202 (5)
C15—H15A0.9500C31—O81.336 (5)
C16—O41.232 (5)O8—H80.8400
C16—N31.344 (5)C5—O21.232 (5)
N3—C171.446 (5)C5—O11.339 (5)
N3—H30.8800O1—C11.473 (6)
C17—C181.506 (6)C1—C41.497 (7)
C17—H17A0.9900C1—C21.518 (7)
C17—H17B0.9900C1—C31.526 (7)
C18—O51.239 (5)C4—H4A0.9800
C18—N41.330 (5)C4—H4B0.9800
N4—C191.447 (5)C4—H4C0.9800
N4—H40.8800C3—H3A0.9800
C19—C201.511 (5)C3—H3B0.9800
C19—H19A0.9900C3—H3C0.9800
C19—H19B0.9900C2—H2A0.9800
C20—O61.237 (5)C2—H2B0.9800
C20—N51.357 (5)C2—H2C0.9800
N5—C211.425 (4)
C5—N1—C6122.4 (4)C22—C21—N5117.9 (3)
C5—N1—H1118.8C22—C21—C29125.7 (3)
C6—N1—H1118.8N5—C21—C29116.5 (3)
N1—C6—C7112.1 (4)C21—C22—C23127.9 (4)
N1—C6—H6A109.2C21—C22—H22A116.1
C7—C6—H6A109.2C23—C22—H22A116.1
N1—C6—H6B109.2C28—C23—C24118.4 (4)
C7—C6—H6B109.2C28—C23—C22124.2 (4)
H6A—C6—H6B107.9C24—C23—C22117.4 (4)
O3—C7—N2123.3 (4)C25—C24—C23121.1 (5)
O3—C7—C6121.6 (4)C25—C24—H24A119.4
N2—C7—C6115.1 (4)C23—C24—H24A119.4
C7—N2—C8122.2 (3)C26—C25—C24119.9 (5)
C7—N2—H2118.9C26—C25—H25A120.0
C8—N2—H2118.9C24—C25—H25A120.0
C9—C8—N2120.2 (4)C25—C26—C27120.3 (5)
C9—C8—C16126.2 (4)C25—C26—H26A119.9
N2—C8—C16113.5 (3)C27—C26—H26A119.9
C8—C9—C10129.0 (4)C26—C27—C28120.8 (5)
C8—C9—H9A115.5C26—C27—H27A119.6
C10—C9—H9A115.5C28—C27—H27A119.6
C15—C10—C11118.4 (4)C23—C28—C27119.4 (4)
C15—C10—C9123.6 (4)C23—C28—H28A120.3
C11—C10—C9118.0 (4)C27—C28—H28A120.3
C12—C11—C10120.4 (5)O7—C29—N6120.9 (3)
C12—C11—H11A119.8O7—C29—C21122.5 (3)
C10—C11—H11A119.8N6—C29—C21116.5 (3)
C13—C12—C11120.0 (5)C29—N6—C30119.1 (3)
C13—C12—H12A120.0C29—N6—H6120.4
C11—C12—H12A120.0C30—N6—H6120.4
C12—C13—C14120.2 (5)N6—C30—C31112.7 (3)
C12—C13—H13A119.9N6—C30—H30A109.0
C14—C13—H13A119.9C31—C30—H30A109.0
C13—C14—C15120.0 (5)N6—C30—H30B109.0
C13—C14—H14A120.0C31—C30—H30B109.0
C15—C14—H14A120.0H30A—C30—H30B107.8
C14—C15—C10120.8 (5)O9—C31—O8123.9 (4)
C14—C15—H15A119.6O9—C31—C30125.1 (4)
C10—C15—H15A119.6O8—C31—C30111.0 (4)
O4—C16—N3123.5 (4)C31—O8—H8109.5
O4—C16—C8121.8 (3)O2—C5—O1126.1 (4)
N3—C16—C8114.7 (3)O2—C5—N1125.3 (4)
C16—N3—C17121.5 (3)O1—C5—N1108.6 (4)
C16—N3—H3119.2C5—O1—C1122.9 (4)
C17—N3—H3119.2O1—C1—C4110.8 (4)
N3—C17—C18114.4 (3)O1—C1—C2109.6 (4)
N3—C17—H17A108.7C4—C1—C2113.3 (5)
C18—C17—H17A108.7O1—C1—C3100.7 (4)
N3—C17—H17B108.7C4—C1—C3112.2 (4)
C18—C17—H17B108.7C2—C1—C3109.5 (4)
H17A—C17—H17B107.6C1—C4—H4A109.5
O5—C18—N4121.5 (4)C1—C4—H4B109.5
O5—C18—C17119.9 (4)H4A—C4—H4B109.5
N4—C18—C17118.6 (4)C1—C4—H4C109.5
C18—N4—C19120.8 (4)H4A—C4—H4C109.5
C18—N4—H4119.6H4B—C4—H4C109.5
C19—N4—H4119.6C1—C3—H3A109.5
N4—C19—C20112.5 (3)C1—C3—H3B109.5
N4—C19—H19A109.1H3A—C3—H3B109.5
C20—C19—H19A109.1C1—C3—H3C109.5
N4—C19—H19B109.1H3A—C3—H3C109.5
C20—C19—H19B109.1H3B—C3—H3C109.5
H19A—C19—H19B107.8C1—C2—H2A109.5
O6—C20—N5122.2 (4)C1—C2—H2B109.5
O6—C20—C19121.4 (4)H2A—C2—H2B109.5
N5—C20—C19116.4 (3)C1—C2—H2C109.5
C20—N5—C21121.6 (3)H2A—C2—H2C109.5
C20—N5—H5119.2H2B—C2—H2C109.5
C21—N5—H5119.2
C5—N1—C6—C780.1 (5)O6—C20—N5—C218.1 (6)
N1—C6—C7—O313.1 (6)C19—C20—N5—C21174.4 (4)
N1—C6—C7—N2169.8 (4)C20—N5—C21—C22128.8 (4)
O3—C7—N2—C82.8 (7)C20—N5—C21—C2951.4 (5)
C6—C7—N2—C8174.2 (4)N5—C21—C22—C23176.4 (4)
C7—N2—C8—C9137.8 (4)C29—C21—C22—C233.4 (7)
C7—N2—C8—C1645.1 (5)C21—C22—C23—C2831.3 (7)
N2—C8—C9—C10173.1 (4)C21—C22—C23—C24149.1 (5)
C16—C8—C9—C103.6 (7)C28—C23—C24—C252.6 (7)
C8—C9—C10—C1533.5 (7)C22—C23—C24—C25177.8 (4)
C8—C9—C10—C11146.5 (5)C23—C24—C25—C260.3 (8)
C15—C10—C11—C123.1 (7)C24—C25—C26—C271.4 (9)
C9—C10—C11—C12176.9 (4)C25—C26—C27—C280.8 (9)
C10—C11—C12—C130.8 (7)C24—C23—C28—C273.2 (7)
C11—C12—C13—C141.6 (8)C22—C23—C28—C27177.3 (4)
C12—C13—C14—C151.7 (8)C26—C27—C28—C231.5 (8)
C13—C14—C15—C100.7 (7)C22—C21—C29—O746.7 (6)
C11—C10—C15—C143.1 (7)N5—C21—C29—O7133.5 (4)
C9—C10—C15—C14176.9 (4)C22—C21—C29—N6130.9 (4)
C9—C8—C16—O4127.5 (4)N5—C21—C29—N648.9 (5)
N2—C8—C16—O449.3 (5)O7—C29—N6—C300.6 (6)
C9—C8—C16—N354.1 (6)C21—C29—N6—C30178.2 (3)
N2—C8—C16—N3129.1 (4)C29—N6—C30—C3166.2 (5)
O4—C16—N3—C170.8 (6)N6—C30—C31—O913.6 (6)
C8—C16—N3—C17179.2 (4)N6—C30—C31—O8165.9 (3)
C16—N3—C17—C1865.0 (5)C6—N1—C5—O214.8 (7)
N3—C17—C18—O5169.2 (4)C6—N1—C5—O1166.0 (4)
N3—C17—C18—N49.9 (5)O2—C5—O1—C117.4 (7)
O5—C18—N4—C196.2 (6)N1—C5—O1—C1161.7 (4)
C17—C18—N4—C19173.0 (3)C5—O1—C1—C472.1 (6)
C18—N4—C19—C2065.5 (5)C5—O1—C1—C253.6 (5)
N4—C19—C20—O6154.4 (4)C5—O1—C1—C3169.0 (4)
N4—C19—C20—N528.1 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N4—H4···O30.881.962.728 (4)145
N5—H5···O40.882.203.013 (4)154
N6—H6···O20.882.223.007 (4)148
N1—H1···O9i0.882.182.848 (5)133
N2—H2···O7ii0.882.032.852 (4)155
N3—H3···O5iii0.881.982.740 (5)144
O8—H8···O6iv0.841.872.695 (4)166
C2—H2B···O20.982.523.064 (6)115
C4—H4A···O20.982.563.130 (6)117
C28—H28A···O90.952.463.339 (5)154
C6—H6B···O7ii0.992.513.222 (5)128
C11—H11A···O5ii0.952.323.234 (6)163
Symmetry codes: (i) x+1, y+1/2, z+3/2; (ii) x+1, y, z; (iii) x+1/2, y+3/2, z+1; (iv) x, y1/2, z+3/2.
 

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