Download citation
Download citation
link to html
The structure of the synthetic protected tripeptide methyl 1-{N-[N-(benzyl­oxy­carbonyl)-α-amino­isobutyryl]-α-am­ino­isobutyryl}-4-hydroxy­pyrrolidine-2-carboxyl­ate (Z–Aib–Aib–Hyp–OMe) ethanol solvate, C22H31N3O7.C2H6O, was determined by X-ray crystallography. The peptide backbone adopts a conformation, which lies in the right-handed helical region for Aib1, in the left-handed helical region for Aib2 and in the semi-extended region for Hyp3.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801007371/cf6053sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801007371/cf6053Isup2.hkl
Contains datablock I

CCDC reference: 170291

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.010 Å
  • Disorder in solvent or counterion
  • R factor = 0.078
  • wR factor = 0.211
  • Data-to-parameter ratio = 7.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
PLAT_302 Alert C Anion/Solvent Disorder ....................... 40.00 Perc. General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 69.95 From the CIF: _reflns_number_total 2622 Count of symmetry unique reflns 2623 Completeness (_total/calc) 99.96% 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 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.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check

Computing details top

Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: Xtal3.7 DIFDAT ABSORB ADDREF (du Bouley & Hall, 2000); program(s) used to solve structure: Xtal3.7 CRISP (du Bouley & Hall, 2000); program(s) used to refine structure: SHELXL97 (Sheldrick & Schneider, 1997); molecular graphics: Xtal3.7 PIG (du Bouley & Hall, 2000) and Xtal3.7 ORTEP (Davenport et al., 2000); software used to prepare material for publication: SHELXL97, and Xtal3.7 BONDLA and CIFIO (du Bouley & Hall, 2000).

(I) top
Crystal data top
C22H31N3O7·C2H6ODx = 1.225 Mg m3
Mr = 495.57Cu Kα radiation, λ = 1.54178 Å
Tetragonal, P41Cell parameters from 25 reflections
Hall symbol: P 41θ = 12.7–23.9°
a = 11.698 (2) ŵ = 0.76 mm1
c = 19.643 (15) ÅT = 293 K
V = 2688 (2) Å3Rod, colourless
Z = 40.4 × 0.2 × 0.2 mm
F(000) = 1064
Data collection top
Enraf-Nonius CAD-4
diffractometer
2018 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.052
Graphite monochromatorθmax = 70.0°, θmin = 49°
ω–2θ scansh = 1414
Absorption correction: analytical
(Xtal3.7 ABSORB; du Bouley & Hall, 2000)
k = 1414
Tmin = 0.80, Tmax = 0.88l = 2123
5671 measured reflections5 standard reflections every 3600 min
2622 independent reflections intensity decay: 13.9%
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.078 w = 1/[σ2(Fo2) + (0.1474P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.211(Δ/σ)max < 0.001
S = 1.08Δρmax = 0.43 e Å3
2622 reflectionsΔρmin = 0.41 e Å3
356 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
7 restraintsExtinction coefficient: 0.0078 (13)
Primary atom site location: structure-invariant direct methodsAbsolute structure: assumed from synthesis
Secondary atom site location: difference Fourier map
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.

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)
C010.4380 (6)0.6978 (6)0.1753 (4)0.0811 (18)
H010.48880.74750.15410.10 (3)*
C020.3987 (8)0.6033 (8)0.1409 (5)0.102 (2)
H020.42580.58860.09730.153*
C030.3239 (9)0.5332 (7)0.1682 (7)0.109 (3)
H030.29700.47080.14360.10 (3)*
C040.2843 (9)0.5534 (7)0.2353 (6)0.105 (3)
H040.23110.50470.25530.12 (3)*
C050.3258 (6)0.6454 (7)0.2700 (5)0.086 (2)
H050.30120.65810.31430.16 (5)*
C060.4025 (4)0.7198 (5)0.2414 (3)0.0602 (13)
C070.4422 (5)0.8228 (6)0.2792 (3)0.0672 (15)
H07A0.45450.80320.32660.09 (2)*
H07B0.51450.84840.26040.10 (2)*
O010.3600 (4)0.9139 (4)0.2748 (2)0.0643 (10)
C080.2880 (5)0.9287 (5)0.3282 (3)0.0565 (12)
O080.2966 (4)0.8729 (4)0.3818 (2)0.0733 (12)
N10.2107 (4)1.0074 (4)0.3155 (2)0.0539 (10)
H10.20221.03190.27460.081*
C1A0.1380 (4)1.0546 (4)0.3704 (2)0.0512 (11)
C1L0.0550 (6)1.1383 (5)0.3365 (3)0.0682 (15)
H1LA0.00951.09830.30350.09 (3)*
H1LB0.09741.19780.31430.055 (15)*
H1LC0.00591.17120.37040.09 (2)*
C1R0.2110 (6)1.1149 (6)0.4234 (3)0.0708 (16)
H1RA0.26261.06100.44380.08 (2)*
H1RB0.16261.14700.45800.13 (3)*
H1RC0.25411.17490.40200.061 (16)*
C10.0697 (4)0.9567 (4)0.4024 (2)0.0486 (10)
O10.0557 (3)0.9513 (3)0.46626 (16)0.0586 (9)
N20.0207 (4)0.8816 (3)0.36094 (18)0.0491 (9)
H20.02150.89540.31790.074*
C2A0.0352 (4)0.7760 (4)0.3847 (3)0.0517 (11)
C2L0.0539 (5)0.6979 (5)0.4172 (4)0.0695 (15)
H2LA0.08900.73660.45490.09 (2)*
H2LB0.11120.67860.38420.08 (2)*
H2LC0.01750.62930.43310.069 (18)*
C2R0.0894 (6)0.7164 (6)0.3233 (3)0.0694 (15)
H2RA0.14490.76620.30290.08 (2)*
H2RB0.12610.64730.33800.069 (18)*
H2RC0.03120.69840.29060.11 (3)*
C20.1318 (4)0.7993 (4)0.4351 (2)0.0519 (11)
O20.1450 (4)0.7303 (4)0.48328 (19)0.0677 (10)
N30.2095 (4)0.8803 (4)0.4252 (2)0.0563 (10)
C3A0.3111 (5)0.8828 (5)0.4683 (3)0.0608 (13)
H3A0.28900.88420.51640.08 (2)*
C3B0.3710 (5)0.9939 (5)0.4490 (3)0.0645 (14)
H3BA0.35011.05490.48010.08 (2)*
H3BB0.45340.98450.44990.054 (15)*
C3G0.3292 (5)1.0205 (5)0.3762 (3)0.0608 (13)
H3G0.37700.98220.34220.09 (2)*
O3G0.3286 (4)1.1392 (4)0.3662 (2)0.0768 (12)
H300.28881.15470.33300.115*
C3D0.2073 (6)0.9735 (6)0.3752 (3)0.0717 (16)
H3DA0.18750.94500.33040.08 (2)*
H3DB0.15271.03190.38830.124*
C30.3842 (5)0.7793 (5)0.4538 (3)0.0626 (14)
O30.3849 (4)0.7257 (5)0.4011 (2)0.0815 (13)
O40.4534 (5)0.7578 (5)0.5060 (3)0.0910 (17)
C40.5364 (9)0.6683 (8)0.4964 (6)0.108 (3)*
H4A0.58590.66480.53540.161*
H4B0.49780.59640.49110.09 (2)*
H4C0.58090.68400.45640.11 (3)*
O120.1710 (6)1.2613 (5)0.4516 (4)0.120 (2)
H120.22761.22680.42650.180*
C1210.1622 (12)1.3781 (10)0.4296 (7)0.089 (3)0.67
H12A10.19191.38630.38370.134*0.67
H12B10.08311.40280.43000.134*0.67
C1310.229 (3)1.4456 (14)0.4771 (16)0.189 (14)0.67
H13A10.25631.39740.51330.283*0.67
H13B10.29371.47840.45370.283*0.67
H13C10.18291.50550.49560.283*0.67
C1220.217 (3)1.3651 (19)0.4777 (15)0.114 (10)0.33
H12A20.17901.38750.51950.171*0.33
H12B20.29841.35820.48610.171*0.33
C1320.194 (6)1.447 (3)0.423 (2)0.19 (3)0.33
H13A20.17671.40650.38160.288*0.33
H13B20.12961.49400.43510.288*0.33
H13C20.25971.49460.41590.288*0.33
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C010.082 (4)0.092 (4)0.070 (4)0.016 (4)0.009 (3)0.005 (3)
C020.117 (6)0.103 (6)0.086 (5)0.006 (5)0.004 (5)0.034 (5)
C030.123 (7)0.080 (5)0.123 (8)0.012 (5)0.043 (6)0.013 (5)
C040.112 (6)0.080 (5)0.122 (8)0.025 (5)0.018 (6)0.030 (5)
C050.082 (4)0.087 (4)0.088 (5)0.010 (3)0.000 (4)0.019 (4)
C060.049 (2)0.070 (3)0.062 (3)0.005 (2)0.002 (2)0.001 (3)
C070.051 (3)0.089 (4)0.062 (3)0.003 (3)0.002 (2)0.003 (3)
O010.073 (2)0.073 (2)0.0466 (19)0.0014 (19)0.0147 (17)0.0028 (17)
C080.061 (3)0.071 (3)0.037 (2)0.004 (2)0.005 (2)0.003 (2)
O080.086 (3)0.091 (3)0.044 (2)0.011 (2)0.0043 (19)0.0160 (19)
N10.066 (2)0.061 (2)0.0348 (19)0.001 (2)0.0045 (17)0.0004 (17)
C1A0.064 (3)0.054 (2)0.035 (2)0.001 (2)0.003 (2)0.0042 (19)
C1L0.084 (4)0.055 (3)0.066 (3)0.009 (3)0.003 (3)0.011 (3)
C1R0.085 (4)0.077 (4)0.050 (3)0.029 (3)0.000 (3)0.009 (3)
C10.058 (3)0.057 (3)0.032 (2)0.003 (2)0.0003 (18)0.0022 (18)
O10.072 (2)0.078 (2)0.0255 (15)0.0077 (18)0.0011 (14)0.0002 (14)
N20.063 (2)0.052 (2)0.0321 (18)0.0003 (17)0.0030 (16)0.0009 (16)
C2A0.062 (3)0.053 (2)0.041 (2)0.001 (2)0.005 (2)0.000 (2)
C2L0.072 (3)0.063 (3)0.074 (4)0.011 (3)0.005 (3)0.011 (3)
C2R0.093 (4)0.071 (4)0.044 (3)0.012 (3)0.005 (3)0.009 (3)
C20.062 (3)0.057 (2)0.036 (2)0.007 (2)0.000 (2)0.0032 (19)
O20.079 (2)0.080 (3)0.044 (2)0.003 (2)0.0035 (17)0.0182 (18)
N30.062 (2)0.065 (2)0.042 (2)0.001 (2)0.0078 (18)0.0065 (18)
C3A0.065 (3)0.074 (3)0.043 (2)0.002 (3)0.007 (2)0.002 (2)
C3B0.065 (3)0.081 (3)0.047 (3)0.004 (3)0.011 (2)0.002 (3)
C3G0.068 (3)0.072 (3)0.042 (3)0.010 (3)0.003 (2)0.003 (2)
O3G0.108 (3)0.078 (3)0.045 (2)0.007 (2)0.009 (2)0.0005 (19)
C3D0.089 (4)0.074 (3)0.053 (3)0.012 (3)0.013 (3)0.017 (3)
C30.063 (3)0.076 (3)0.049 (3)0.001 (3)0.001 (2)0.003 (3)
O30.085 (3)0.101 (3)0.059 (3)0.013 (3)0.004 (2)0.018 (2)
O40.102 (4)0.103 (4)0.067 (3)0.040 (3)0.027 (3)0.011 (3)
O120.158 (6)0.079 (3)0.123 (5)0.016 (3)0.071 (5)0.009 (3)
C1210.113 (9)0.089 (8)0.066 (7)0.009 (7)0.002 (6)0.018 (6)
C1310.25 (3)0.062 (8)0.26 (4)0.004 (12)0.09 (3)0.010 (14)
C1220.12 (2)0.10 (2)0.12 (3)0.008 (16)0.03 (2)0.017 (18)
C1330.35 (9)0.13 (4)0.09 (3)0.06 (5)0.05 (4)0.05 (3)
Geometric parameters (Å, º) top
C01—C021.375 (11)C2R—H2RB0.960
C01—C061.388 (10)C2R—H2RC0.960
C01—H010.930C2—O21.254 (6)
C02—C031.314 (15)C2—N31.327 (7)
C02—H020.930N3—C3A1.460 (7)
C03—C041.417 (17)N3—C3D1.468 (7)
C03—H030.930C3A—C31.509 (9)
C04—C051.363 (13)C3A—C3B1.525 (9)
C04—H040.930C3A—H3A0.980
C05—C061.370 (9)C3B—C3G1.544 (7)
C05—H050.930C3B—H3BA0.970
C06—C071.489 (8)C3B—H3BB0.970
C07—O011.438 (7)C3G—O3G1.403 (7)
C07—H07A0.970C3G—C3D1.528 (8)
C07—H07B0.970C3G—H3G0.980
O01—C081.356 (6)O3G—H121.9628
C08—O081.243 (7)O3G—H300.820
C08—N11.315 (7)C3D—H3DA0.970
N1—C1A1.480 (6)C3D—H3DB0.970
N1—H10.860C3—O31.210 (7)
C1A—C1R1.521 (7)C3—O41.330 (8)
C1A—C11.531 (7)O4—C41.440 (11)
C1A—C1L1.532 (7)C4—H4A0.960
C1L—H1LA0.960C4—H4B0.960
C1L—H1LB0.960C4—H4C0.960
C1L—H1LC0.960O12—C1221.424 (19)
C1R—H1RA0.960O12—C1211.437 (12)
C1R—H1RB0.960O12—H120.9188
C1R—H1RC0.960C121—C1311.454 (17)
C1—O11.267 (6)C121—H12A10.970
C1—N21.327 (6)C121—H12B10.970
N2—C2A1.474 (6)C131—H13A10.960
N2—H20.860C131—H13B10.960
C2A—C2L1.526 (8)C131—H13C10.960
C2A—C21.527 (7)C122—C1321.47 (2)
C2A—C2R1.530 (8)C122—H12A20.970
C2L—H2LA0.960C122—H12B20.970
C2L—H2LB0.960C132—H13A20.960
C2L—H2LC0.960C132—H13B20.960
C2R—H2RA0.960C132—H13C20.960
C01···H022.000 (8)C1R···C12.515 (8)
C01···C032.347 (12)C1R···O12.770 (8)
C01···H033.187 (8)C1R···N23.994 (8)
C01···C043.974 (14)C1R···N23.730 (8)
C01···C042.734 (13)C1R···H23.286 (7)
C01···H043.665 (8)C1R···H23.975 (7)
C01···H043.529 (8)C1R···C2R3.886 (9)
C01···C052.358 (12)C1R···H2RA3.972 (7)
C01···C053.908 (12)C1R···H2RC3.056 (7)
C01···H053.374 (8)H1RA···H1RB1.5681 (2)
C01···H053.199 (8)H1RA···H1RC1.5683 (4)
C01···C072.512 (10)H1RA···C12.691 (5)
C01···H07A3.223 (8)H1RA···O12.775 (4)
C01···H07B2.588 (8)H1RA···N23.720 (4)
C01···O013.323 (9)H1RA···N23.881 (4)
C01···C084.404 (10)H1RA···H23.0939 (15)
C01···C1R3.928 (10)H1RA···C2A3.941 (6)
C01···H1RB3.830 (8)H1RA···C2R3.103 (7)
C01···H1RC3.162 (8)H1RA···H2RA3.2415 (11)
C01···C2L4.208 (10)H1RA···H2RC2.2329 (12)
C01···H2LB3.684 (8)H1RA···H3BB3.4427 (5)
C01···H2LC4.015 (8)H1RB···H1RC1.5683 (6)
C01···C43.574 (13)H1RB···C12.707 (5)
C01···H4A3.665 (8)H1RB···O12.614 (4)
C01···H4B3.252 (8)H1RB···N23.387 (4)
C01···H4C3.244 (8)H1RB···N24.004 (4)
H01···C022.006 (9)H1RB···H22.6974 (13)
H01···H022.2898 (5)H1RB···C2R3.845 (7)
H01···C033.175 (10)H1RB···H2RC3.1014 (7)
H01···C043.664 (10)H1RC···C13.341 (5)
H01···C043.421 (12)H1RC···O13.717 (4)
H01···H042.939 (2)C1···O13.912 (6)
H01···C053.321 (9)C1···N24.202 (7)
H01···C053.201 (9)C1···H23.363 (5)
H01···H052.7126 (9)C1···H21.894 (5)
H01···C062.018 (6)C1···C2A2.469 (7)
H01···C072.667 (7)C1···C2L3.047 (8)
H01···H07A3.474 (3)C1···H2LA2.783 (5)
H01···H07B2.4173 (14)C1···H2LB3.307 (5)
H01···O013.418 (4)C1···H2LC3.925 (5)
H01···C2L3.383 (6)C1···C2R4.222 (8)
H01···H2LA3.6135 (5)C1···C2R3.712 (8)
H01···H2LB2.7965 (3)C1···H2RA3.884 (5)
H01···H2LC3.2532 (4)C1···H2RA3.720 (5)
H01···C43.714 (11)C1···H2RC3.916 (5)
H01···H4B3.6105 (7)C1···H2RC3.840 (5)
H01···H4C3.1729 (4)C1···C23.059 (7)
C02···H031.954 (9)C1···O23.981 (7)
C02···C043.788 (15)C1···N33.416 (7)
C02···C042.360 (15)C1···C3D3.290 (8)
C02···H043.197 (10)C1···H3DA3.327 (5)
C02···H043.519 (10)C1···H3DA3.886 (5)
C02···C052.720 (13)C1···H3DB2.760 (5)
C02···C053.828 (13)O1···N23.044 (5)
C02···H053.567 (10)O1···N22.263 (5)
C02···H053.649 (10)O1···H23.014 (4)
C02···C062.401 (11)O1···H22.233 (4)
C02···C073.773 (12)O1···C2A2.812 (6)
C02···H07B3.945 (10)O1···C2A3.853 (6)
C02···C1R4.018 (12)O1···C2L3.117 (7)
C02···H1RC3.113 (10)O1···H2LA2.551 (4)
C02···C43.854 (14)O1···H2LB3.632 (4)
C02···H4B3.932 (10)O1···H2LC3.849 (4)
C02···H4B3.278 (10)O1···C2R4.280 (7)
C02···H4C3.587 (10)O1···C2R3.428 (7)
H02···C033.873 (13)O1···H2RA2.916 (4)
H02···C031.944 (12)O1···H2RC3.231 (4)
H02···H032.2344 (4)O1···C22.889 (6)
H02···C043.203 (12)O1···O23.508 (6)
H02···C043.046 (11)O1···N33.312 (6)
H02···H042.9268 (9)O1···C3A4.365 (7)
H02···C053.148 (8)O1···C3D3.569 (8)
H02···C053.649 (9)O1···C3D3.647 (8)
H02···H053.0768 (4)O1···H3DA2.768 (4)
H02···C063.233 (6)O1···H3DA3.902 (4)
H02···C064.020 (6)O1···H3DB3.734 (4)
H02···H1RC3.6276 (5)O1···H3DB3.030 (4)
H02···C43.825 (11)N2···C2L2.449 (8)
H02···H4B3.6180 (17)N2···H2LA2.631 (4)
H02···H4B3.1217 (11)N2···H2LB2.639 (4)
C03···H042.054 (12)N2···H2LC3.275 (4)
C03···C052.392 (15)N2···C2R2.437 (8)
C03···H053.231 (12)N2···H2RA2.622 (4)
C03···C062.772 (12)N2···H2RB3.265 (4)
C03···C074.261 (12)N2···H2RC2.620 (4)
C03···C1R3.865 (12)N2···C22.497 (6)
C03···H1RA3.926 (10)N2···O23.560 (6)
C03···H1RC3.056 (9)N2···N32.975 (6)
C03···C3B4.344 (12)N2···C3D2.889 (8)
C03···H3BA3.996 (11)N2···H3DA2.615 (4)
C03···C3G4.356 (12)N2···H3DB2.738 (4)
C03···O3G3.382 (11)H2···C2A2.028 (5)
C03···H303.859 (10)H2···C2L3.049 (7)
C03···C44.312 (15)H2···H2LA3.3640 (17)
C03···H4B3.519 (11)H2···H2LB3.0369 (6)
H03···C042.049 (11)H2···C2R2.466 (7)
H03···H042.3595 (16)H2···H2RA2.4820 (3)
H03···C053.232 (9)H2···H2RB3.4000 (5)
H03···C063.702 (6)H2···H2RC2.4439 (4)
H03···H1RC3.5263 (5)H2···C23.127 (5)
H03···C3B3.889 (6)H2···N33.432 (5)
H03···H3BA3.5927 (7)H2···C3D3.044 (7)
H03···C3G3.651 (6)H2···H3DA2.5247 (4)
H03···O3G2.543 (5)H2···H3DB2.9351 (6)
H03···H302.9536 (5)C2A···H2LA2.055 (5)
C04···H051.987 (11)C2A···H2LB2.056 (5)
C04···C062.391 (11)C2A···H2LC2.056 (5)
C04···C073.754 (11)C2A···H2RA2.059 (5)
C04···H07A3.965 (10)C2A···H2RB2.059 (5)
C04···O014.378 (10)C2A···H2RC2.059 (5)
C04···C1R3.606 (12)C2A···O22.385 (7)
C04···H1RA3.482 (10)C2A···N32.506 (7)
C04···H1RB3.729 (9)C2A···C3A3.831 (8)
C04···H1RC3.065 (10)C2A···C3D3.070 (8)
C04···H2LB3.848 (11)C2A···H3DA2.867 (5)
C04···C3B4.074 (12)C2A···H3DA4.009 (6)
C04···H3BA3.587 (10)C2A···H3DB3.295 (5)
C04···H3BB3.762 (10)C2A···C34.302 (8)
C04···O3G3.908 (11)C2A···O34.146 (7)
C04···H4B3.710 (10)C2L···C2R2.503 (10)
H04···C052.005 (8)C2L···H2RA3.331 (7)
H04···H052.2881 (5)C2L···H2RA3.861 (7)
H04···C063.229 (5)C2L···H2RB2.685 (7)
H04···C1R3.937 (7)C2L···H2RC2.680 (8)
H04···H1RA3.5817 (5)C2L···C22.500 (8)
H04···H1RC3.5381 (10)C2L···O22.690 (8)
H04···H2LB3.5386 (14)C2L···N33.751 (8)
H04···C3B3.372 (6)C2L···C3G4.207 (10)
H04···H3BA2.7865 (3)C2L···H3G3.571 (8)
H04···H3BB3.1411 (5)C2L···C3D4.244 (10)
H04···O3G3.587 (5)C2L···H3DA3.473 (8)
C05···C072.490 (10)H2LA···H2LB1.5668 (9)
C05···H07A2.629 (8)H2LA···H2LC1.5679 (2)
C05···H07B3.248 (8)H2LA···C2R3.839 (7)
C05···O013.168 (9)H2LA···C2R3.331 (7)
C05···C083.534 (10)H2LA···H2RA2.9149 (10)
C05···O083.467 (10)H2LA···H2RB3.5631 (12)
C05···C1R3.537 (11)H2LA···H2RC3.548 (2)
C05···H1RA3.605 (8)H2LA···C22.713 (5)
C05···H1RB3.302 (8)H2LA···O22.794 (4)
C05···H1RC3.142 (9)H2LA···N33.919 (5)
C05···C2L4.343 (11)H2LA···C3G3.682 (6)
C05···H2LB3.389 (8)H2LA···H3G3.1198 (18)
C05···O34.356 (10)H2LA···C3D3.486 (7)
C05···C44.230 (12)H2LA···H3DA2.6501 (18)
C05···H4A4.038 (8)H2LB···H2LC1.5677 (5)
C05···H4B3.650 (8)H2LB···C2R2.671 (7)
C05···H4C3.847 (9)H2LB···H2RA3.5457 (7)
H05···C061.992 (6)H2LB···H2RB2.9434 (5)
H05···C072.629 (6)H2LB···H2RC2.4916 (11)
H05···H07A2.4809 (3)H2LB···C23.327 (5)
H05···H07B3.5075 (5)H2LB···O23.624 (4)
H05···O013.167 (4)H2LC···C2R2.693 (6)
H05···C083.181 (6)H2LC···H2RA3.5657 (14)
H05···O082.842 (5)H2LC···H2RB2.5211 (11)
H05···C1R3.841 (7)H2LC···H2RC2.969 (2)
H05···H1RB3.4661 (10)H2LC···C22.647 (5)
H05···C2L3.561 (7)H2LC···O22.446 (4)
H05···H2LB2.6237 (6)H2LC···N33.962 (5)
H05···H4C3.128 (2)H2LC···C3G3.850 (6)
C06···H07A2.029 (6)H2LC···H3G3.126 (2)
C06···H07B2.029 (5)H2LC···H3DA3.6273 (18)
C06···O012.415 (7)C2R···C22.451 (8)
C06···C083.266 (8)C2R···O23.214 (7)
C06···O083.512 (8)C2R···N33.108 (8)
C06···N14.297 (7)C2R···C3A4.316 (9)
C06···C1R3.710 (8)C2R···H3BB4.011 (6)
C06···H1RB3.355 (5)C2R···C3D3.462 (9)
C06···H1RC3.205 (5)C2R···H3DA2.913 (7)
C06···O34.004 (8)C2R···H3DB3.975 (7)
C06···C43.779 (11)C2R···C34.359 (9)
C06···H4A3.552 (5)C2R···O33.782 (9)
C06···H4B3.448 (5)C2R···O43.796 (9)
C06···H4C3.736 (5)C2R···C43.841 (12)
C07···C082.390 (8)C2R···H4A3.340 (7)
C07···O082.703 (8)C2R···H4C3.849 (7)
C07···N13.536 (7)H2RA···H2RB1.5678 (3)
C07···H13.724 (6)H2RA···H2RC1.5667 (2)
C07···C1R4.374 (9)H2RA···C22.630 (5)
C07···H1RB3.730 (6)H2RA···O23.568 (5)
C07···C2L3.982 (9)H2RA···N32.850 (5)
C07···H2LA3.880 (6)H2RA···C3A4.024 (6)
C07···H2LC3.441 (6)H2RA···C3G3.946 (6)
C07···H3BB4.038 (7)H2RA···C3D2.904 (7)
C07···C3G4.016 (8)H2RA···H3DA2.2170 (4)
C07···H3G3.079 (6)H2RA···H3DB3.5331 (8)
C07···C34.018 (9)H2RA···O33.440 (5)
C07···O33.336 (8)H2RA···O43.941 (6)
C07···C44.318 (12)H2RA···C43.638 (10)
C07···H4A3.806 (6)H2RA···H4A3.0858 (4)
C07···H4C3.851 (7)H2RA···H4C3.5068 (8)
H07A···H07B1.5695 (8)H2RB···H2RC1.5678 (4)
H07A···O011.983 (4)H2RB···C22.608 (5)
H07A···C082.439 (6)H2RB···O23.023 (4)
H07A···O082.292 (5)H2RB···N33.364 (5)
H07A···N13.726 (4)H2RB···C3D4.000 (7)
H07A···C3A4.017 (6)H2RB···H3DA3.5589 (6)
H07A···C3B3.863 (6)H2RB···O33.398 (5)
H07A···H3BB3.3948 (13)H2RB···O43.096 (6)
H07A···C3G3.717 (6)H2RB···C43.272 (11)
H07A···H3G2.8921 (3)H2RB···H4A2.7507 (5)
H07A···C33.143 (6)H2RB···H4C3.4958 (15)
H07A···O32.549 (5)H2RC···C23.291 (5)
H07A···O43.723 (6)H2RC···N33.983 (5)
H07A···C43.691 (12)H2RC···H3BB3.3807 (8)
H07A···H4A3.6290 (4)H2RC···H3DA3.5027 (5)
H07A···H4C2.9354 (17)H2RC···O43.844 (6)
H07B···O011.983 (4)C2···C3A2.404 (8)
H07B···C083.111 (5)C2···H3A2.632 (5)
H07B···O083.502 (5)C2···C3B3.618 (8)
H07B···C2L3.042 (7)C2···H3BA4.030 (5)
H07B···H2LA2.9112 (5)C2···C3G3.656 (8)
H07B···H2LB3.1714 (15)C2···C3G4.248 (8)
H07B···H2LC2.5632 (7)C2···H3G4.017 (5)
H07B···C3G3.545 (6)C2···O3G3.860 (7)
H07B···H3G2.5774 (8)C2···H303.094 (5)
H07B···O33.331 (5)C2···C3D2.513 (8)
H07B···H4A3.5723 (5)C2···C3D4.169 (8)
O01···O082.280 (6)C2···H3DA2.749 (5)
O01···N12.210 (6)C2···H3DA3.598 (5)
O01···H12.305 (4)C2···H3DB2.882 (5)
O01···C1A3.603 (6)C2···C32.985 (8)
O01···H1LC3.867 (4)C2···O33.155 (7)
O01···C1R3.785 (8)C2···O44.041 (8)
O01···C1R4.134 (8)O2···N32.225 (6)
O01···H1RA3.909 (5)O2···C3A2.654 (7)
O01···H1RB2.955 (4)O2···H3A2.551 (4)
O01···H1RC3.790 (4)O2···C3B4.117 (8)
O01···C14.250 (7)O2···C3G3.238 (7)
O01···N24.331 (6)O2···H3G3.127 (4)
O01···H2LC3.717 (4)O2···O3G2.701 (6)
O01···C3G4.329 (7)O2···H301.974 (4)
O01···H3G3.443 (4)O2···C3D3.511 (8)
C08···H11.890 (5)O2···C3D3.624 (8)
C08···C1A2.436 (7)O2···H3DA3.168 (4)
C08···C1L3.670 (8)O2···H3DA3.947 (4)
C08···H1LA3.845 (6)O2···H3DB3.992 (4)
C08···H1LB3.867 (6)O2···H3DB3.591 (4)
C08···C1R4.002 (9)O2···C32.915 (7)
C08···C1R3.009 (9)O2···O33.237 (6)
C08···H1RA2.764 (6)O2···O43.649 (7)
C08···H1RB3.072 (5)N3···H3A2.020 (5)
C08···H1RB3.895 (6)N3···C3B2.357 (8)
C08···H1RC3.249 (6)N3···H3BA2.835 (5)
C08···C12.958 (7)N3···H3BB3.140 (5)
C08···O13.849 (7)N3···C3G2.361 (7)
C08···N23.239 (7)N3···H3G2.814 (5)
C08···H23.148 (6)N3···O3G3.529 (6)
C08···C2A4.326 (7)N3···H303.733 (5)
C08···C2L4.225 (9)N3···H303.801 (5)
C08···H2LB3.747 (6)N3···H3DA2.027 (5)
C08···H3BB3.910 (5)N3···H3DB2.028 (4)
C08···H3G3.978 (6)N3···C32.426 (7)
O08···N12.276 (6)N3···O32.775 (7)
O08···H13.019 (5)N3···O43.565 (7)
O08···C1A2.830 (7)C3A···H3BA2.077 (6)
O08···C1L4.292 (8)C3A···H3BB2.078 (6)
O08···C1R3.112 (8)C3A···C3G2.432 (8)
O08···H1RA2.546 (5)C3A···H3G2.843 (6)
O08···H1RB3.859 (5)C3A···O3G3.614 (7)
O08···H1RB3.870 (5)C3A···O3G4.313 (7)
O08···H1RC3.590 (5)C3A···H303.529 (6)
O08···C12.858 (7)C3A···C3D2.438 (9)
O08···O13.397 (6)C3A···H3DA3.156 (6)
O08···N23.255 (6)C3A···H3DB2.991 (6)
O08···H23.464 (5)C3A···O32.421 (8)
O08···C2A4.044 (7)C3A···O42.336 (8)
O08···C2L3.569 (8)C3A···C43.681 (12)
O08···H2LA3.241 (5)C3A···H4B4.024 (6)
O08···H2LB3.141 (5)C3A···H4C3.927 (6)
O08···C2R3.791 (8)H3A···C3B2.077 (6)
O08···H2RA3.447 (5)H3A···H3BA2.2362 (4)
O08···H2RC3.316 (5)H3A···H3BB2.6028 (6)
O08···C3B4.343 (8)H3A···C3G3.216 (6)
O08···H3BB3.471 (5)H3A···O3G3.622 (5)
O08···C34.140 (7)H3A···H302.8782 (5)
O08···O34.122 (7)H3A···C3D3.114 (7)
O08···O44.039 (7)H3A···H3DB3.4437 (14)
O08···C43.823 (12)H3A···C32.064 (6)
O08···H4C3.014 (5)H3A···O33.134 (5)
N1···C1L2.415 (8)H3A···O42.434 (6)
N1···H1LA2.593 (5)H3A···C43.861 (10)
N1···H1LB2.592 (4)C3B···H3G2.103 (6)
N1···H1LC3.863 (5)C3B···O3G2.404 (7)
N1···H1LC3.252 (4)C3B···H303.107 (6)
N1···C1R3.946 (8)C3B···C3D2.414 (9)
N1···C1R2.465 (8)C3B···H3DA3.219 (6)
N1···H1RA2.667 (4)C3B···H3DB2.853 (6)
N1···H1RB2.995 (4)C3B···C32.517 (9)
N1···H1RB3.289 (4)C3B···O33.279 (8)
N1···H1RC2.642 (4)C3B···O43.132 (8)
N1···C12.447 (7)C3B···C44.372 (12)
N1···O13.681 (6)H3BA···H3BB1.5782 (2)
N1···O13.535 (6)H3BA···C3G2.095 (6)
N1···N22.811 (6)H3BA···H3G2.857 (2)
N1···H22.572 (5)H3BA···O3G2.458 (4)
N1···C2A4.177 (7)H3BA···H303.198 (2)
H1···C1A2.044 (5)H3BA···C3D2.818 (7)
H1···C1A4.013 (5)H3BA···H3DB2.9421 (9)
H1···C1L3.904 (7)H3BA···C33.289 (6)
H1···C1L2.448 (7)H3BA···O43.715 (6)
H1···H1LA2.4510 (4)H3BB···C3G2.094 (6)
H1···H1LB2.4244 (3)H3BB···H3G2.2967 (15)
H1···H1LC3.082 (2)H3BB···O3G2.848 (5)
H1···H1LC3.3868 (9)H3BB···H303.5978 (11)
H1···C1R3.082 (7)H3BB···C3D3.234 (7)
H1···C1R3.615 (7)H3BB···C32.534 (6)
H1···H1RA3.415 (2)H3BB···O33.274 (5)
H1···H1RB2.7027 (6)H3BB···O42.872 (6)
H1···H1RC3.0705 (16)H3BB···C43.932 (10)
H1···C13.927 (5)C3G···H301.846 (6)
H1···C13.079 (5)C3G···H3DA2.083 (6)
H1···O13.313 (4)C3G···H3DB2.083 (6)
H1···N23.236 (4)C3G···C33.271 (8)
H1···H22.7824 (4)C3G···O33.544 (8)
H1···H3DB3.6241 (15)C3G···O44.249 (8)
C1A···H1LA2.061 (5)H3G···O3G1.979 (5)
C1A···H1LB2.061 (5)H3G···H302.2735 (3)
C1A···H1LC2.061 (5)H3G···C3D2.091 (7)
C1A···H1RA2.052 (5)H3G···H3DA2.2709 (4)
C1A···H1RB2.052 (5)H3G···H3DB2.8358 (5)
C1A···H1RC2.051 (5)H3G···C33.232 (6)
C1A···O13.949 (6)H3G···O33.218 (5)
C1A···O12.436 (6)O3G···C3D2.409 (8)
C1A···N22.452 (6)O3G···H3DA2.895 (5)
C1A···H23.918 (5)O3G···H3DB2.449 (5)
C1A···H22.528 (5)H30···C3D2.468 (7)
C1A···C2A3.848 (7)H30···H3DA2.7249 (4)
C1A···C2L4.385 (8)H30···H3DB2.4038 (4)
C1A···H2RC3.980 (5)H30···C33.779 (6)
C1A···C3D4.150 (8)H30···O43.846 (6)
C1A···H3DB3.429 (5)C3D···C33.439 (9)
C1L···C1R2.514 (10)C3D···O33.603 (8)
C1L···H1RA3.340 (7)H3DA···H3DB1.5788 (6)
C1L···H1RB2.700 (7)H3DA···C33.864 (6)
C1L···H1RC2.694 (7)H3DA···O33.721 (5)
C1L···C12.494 (8)C3···C42.357 (12)
C1L···O13.359 (7)C3···H4A3.151 (6)
C1L···O13.492 (7)C3···H4B2.623 (6)
C1L···N23.067 (7)C3···H4C2.557 (6)
C1L···H22.891 (6)O3···O42.241 (7)
C1L···C24.219 (9)O3···C42.662 (12)
C1L···O24.306 (8)O3···C43.813 (13)
C1L···N33.861 (8)O3···H4A3.603 (5)
C1L···C3A3.679 (9)O3···H4A2.861 (5)
C1L···H3A2.999 (6)O3···H4B2.674 (5)
C1L···C3B3.901 (9)O3···H4C2.583 (5)
C1L···H3BA3.241 (6)O4···H4A1.980 (6)
C1L···H304.027 (7)O4···H4B1.980 (6)
C1L···C3D4.335 (10)O4···H4C1.980 (6)
C1L···C3D3.703 (9)H4A···H4B1.5683 (4)
C1L···H3DA3.630 (6)H4A···H4C1.5691 (12)
C1L···H3DB3.906 (7)H4B···H4C1.5683 (3)
C1L···H3DB2.913 (7)O12···H12A11.994 (6)
H1LA···H1LB1.5675 (2)O12···H12B11.994 (6)
H1LA···H1LC1.5672 (8)O12···C1312.32 (2)
H1LA···C1R3.338 (7)O12···H13A12.236 (6)
H1LA···H1RB3.570 (2)O12···H13B12.918 (6)
H1LA···H1RC3.5675 (9)O12···H13C12.988 (6)
H1LA···C12.648 (5)O12···H12A21.992 (6)
H1LA···C13.613 (5)O12···H12B21.991 (7)
H1LA···O13.671 (4)O12···C1322.26 (4)
H1LA···O12.577 (4)O12···H13A22.186 (6)
H1LA···N22.777 (4)O12···H13B22.784 (6)
H1LA···H22.3944 (4)O12···H13C23.003 (6)
H1LA···C23.407 (5)H12···C1211.929 (12)
H1LA···O23.587 (4)H12···H12A12.0895 (4)
H1LA···N33.214 (5)H12···H12B12.6647 (3)
H1LA···C3A3.346 (6)H12···C1312.75 (2)
H1LA···H3A2.7673 (4)H12···H13A12.6450 (9)
H1LA···C3B3.798 (6)H12···H13B13.0893 (5)
H1LA···H3BA3.3222 (7)H12···H13C13.5693 (6)
H1LA···H303.5984 (6)H12···C1221.91 (2)
H1LA···C3D3.751 (7)H12···H12A22.6809 (10)
H1LA···C3D3.248 (7)H12···H12B22.1011 (5)
H1LA···H3DA2.9675 (4)H12···C1322.61 (4)
H1LA···H3DB3.317 (2)H12···H13A22.3569 (4)
H1LA···H3DB2.6417 (8)H12···H13B23.3335 (5)
H1LB···H1LC1.5674 (6)H12···H13C23.1621 (5)
H1LB···C1R2.702 (7)C121···H13A11.991 (14)
H1LB···H1RA3.5731 (14)C121···H13B11.992 (14)
H1LB···H1RB2.984 (2)C121···H13C11.990 (13)
H1LB···H1RC2.5289 (9)H12A1···H12B11.5762 (4)
H1LB···C13.325 (5)H12A1···C1312.01 (3)
H1LB···O13.927 (4)H12A1···H13A12.6580 (19)
H1LB···N23.915 (4)H12A1···H13B12.1141 (7)
H1LB···N33.733 (5)H12A1···H13C12.6052 (14)
H1LB···C3A3.408 (6)H12B1···C1312.01 (3)
H1LB···H3A2.8705 (4)H12B1···H13A12.6051 (8)
H1LB···C3B3.271 (6)H12B1···H13B12.6586 (4)
H1LB···H3BA2.4812 (9)H12B1···H13C12.1134 (6)
H1LB···C3D3.989 (7)H13A1···H13B11.5684 (7)
H1LB···H3DB3.580 (3)H13A1···H13C11.5676 (2)
H1LC···C1R2.697 (7)H13B1···H13C11.5678 (4)
H1LC···H1RA3.5720 (6)C122···H13A22.01 (3)
H1LC···H1RB2.5301 (9)C122···H13B22.00 (3)
H1LC···H1RC2.9682 (5)C122···H13C22.00 (3)
H1LC···C12.692 (5)H12A2···H12B21.5808 (3)
H1LC···O13.241 (4)H12A2···C1322.03 (4)
H1LC···N23.397 (4)H12A2···H13A22.718 (2)
H1LC···H23.3921 (6)H12A2···H13B22.1529 (10)
H1LC···C3A3.698 (6)H12A2···H13C22.5694 (12)
H1LC···H3A2.8457 (11)H12B2···C1322.03 (5)
H1LC···H3BA3.5075 (17)H12B2···H13A22.5612 (13)
H1LC···O3G3.932 (5)H12B2···H13B22.7252 (4)
H1LC···H303.5301 (6)H12B2···H13C22.1569 (7)
H1LC···C3D3.402 (7)H13A2···H13B21.5670 (6)
H1LC···H3DA3.5689 (4)H13A2···H13C21.5680 (3)
H1LC···H3DB2.4943 (3)H13B2···H13C21.5679 (3)
C02—C01—C06120.6 (7)H2RB—C2R—H2RC109.5
C02—C01—H01119.7O2—C2—N3119.1 (5)
C06—C01—H01119.7O2—C2—C2A117.7 (5)
C03—C02—C01121.6 (9)N3—C2—C2A122.7 (4)
C03—C02—H02119.2C2—N3—C3A119.2 (4)
C01—C02—H02119.2C2—N3—C3D128.0 (5)
C02—C03—C04119.6 (8)C3A—N3—C3D112.8 (4)
C02—C03—H03120.2N3—C3A—C3109.6 (5)
C04—C03—H03120.2N3—C3A—C3B104.3 (4)
C05—C04—C03118.7 (9)C3—C3A—C3B112.1 (5)
C05—C04—H04120.7N3—C3A—H3A110.2
C03—C04—H04120.7C3—C3A—H3A110.2
C04—C05—C06122.0 (9)C3B—C3A—H3A110.2
C04—C05—H05119.0C3A—C3B—C3G104.8 (4)
C06—C05—H05119.0C3A—C3B—H3BA110.8
C05—C06—C01117.5 (7)C3G—C3B—H3BA110.8
C05—C06—C07121.0 (6)C3A—C3B—H3BB110.8
C01—C06—C07121.5 (6)C3G—C3B—H3BB110.8
O01—C07—C06111.2 (4)H3BA—C3B—H3BB108.9
O01—C07—H07A109.4O3G—C3G—C3D110.5 (5)
C06—C07—H07A109.4O3G—C3G—C3B109.3 (5)
O01—C07—H07B109.4C3D—C3G—C3B103.6 (5)
C06—C07—H07B109.4O3G—C3G—H3G111.1
H07A—C07—H07B108.0C3D—C3G—H3G111.1
C08—O01—C07117.6 (5)C3B—C3G—H3G111.1
O08—C08—N1125.8 (5)C3G—O3G—H12115.8
O08—C08—O01122.5 (5)C3G—O3G—H30109.5
N1—C08—O01111.7 (5)H12—O3G—H3091.3
C08—N1—C1A121.2 (4)N3—C3D—C3G104.0 (5)
C08—N1—H1119.4N3—C3D—H3DA111.0
C1A—N1—H1119.4C3G—C3D—H3DA111.0
N1—C1A—C1R110.4 (4)N3—C3D—H3DB110.9
N1—C1A—C1108.6 (4)C3G—C3D—H3DB110.9
C1R—C1A—C1111.1 (4)H3DA—C3D—H3DB109.0
N1—C1A—C1L106.6 (4)O3—C3—O4123.9 (6)
C1R—C1A—C1L111.0 (5)O3—C3—C3A125.5 (5)
C1—C1A—C1L109.0 (4)O4—C3—C3A110.6 (5)
C1A—C1L—H1LA109.5C3—O4—C4116.6 (6)
C1A—C1L—H1LB109.5O4—C4—H4A109.5
H1LA—C1L—H1LB109.5O4—C4—H4B109.5
C1A—C1L—H1LC109.5H4A—C4—H4B109.5
H1LA—C1L—H1LC109.5O4—C4—H4C109.5
H1LB—C1L—H1LC109.5H4A—C4—H4C109.5
C1A—C1R—H1RA109.5H4B—C4—H4C109.5
C1A—C1R—H1RB109.5C121—O12—C12247.5 (13)
H1RA—C1R—H1RB109.5C121—O12—H12107.9
C1A—C1R—H1RC109.5C122—O12—H12107.1
H1RA—C1R—H1RC109.5O12—C121—C131106.5 (13)
H1RB—C1R—H1RC109.5O12—C121—H12A1110.4
O1—C1—N2121.2 (5)C131—C121—H12A1110.4
O1—C1—C1A120.7 (4)O12—C121—H12B1110.4
N2—C1—C1A118.0 (4)C131—C121—H12B1110.4
C1—N2—C2A123.5 (4)H12A1—C121—H12B1108.6
C1—N2—H2118.2C121—C131—H13A1109.5
C2A—N2—H2118.2C121—C131—H13B1109.5
N2—C2A—C2L109.4 (4)H13A1—C131—H13B1109.5
N2—C2A—C2112.5 (4)C121—C131—H13C1109.5
C2L—C2A—C2109.9 (5)H13A1—C131—H13C1109.5
N2—C2A—C2R108.4 (4)H13B1—C131—H13C1109.5
C2L—C2A—C2R109.9 (5)O12—C122—C132103 (2)
C2—C2A—C2R106.6 (4)O12—C122—H12A2111.2
C2A—C2L—H2LA109.5C132—C122—H12A2111.2
C2A—C2L—H2LB109.5O12—C122—H12B2111.2
H2LA—C2L—H2LB109.5C132—C122—H12B2111.2
C2A—C2L—H2LC109.5H12A2—C122—H12B2109.1
H2LA—C2L—H2LC109.5C122—C132—H13A2109.5
H2LB—C2L—H2LC109.5C122—C132—H13B2109.5
C2A—C2R—H2RA109.5H13A2—C132—H13B2109.5
C2A—C2R—H2RB109.5C122—C132—H13C2109.5
H2RA—C2R—H2RB109.5H13A2—C132—H13C2109.5
C2A—C2R—H2RC109.5H13B2—C132—H13C2109.5
H2RA—C2R—H2RC109.5
C06—C01—C02—C032.4 (14)C2R—C2A—C2—O298.0 (6)
C01—C02—C03—C041.6 (15)N2—C2A—C2—N345.2 (7)
C02—C03—C04—C050.2 (14)C2L—C2A—C2—N3167.3 (5)
C03—C04—C05—C061.2 (13)C2R—C2A—C2—N373.6 (6)
C04—C05—C06—C010.4 (11)O2—C2—N3—C3A3.3 (7)
C04—C05—C06—C07177.0 (7)C2A—C2—N3—C3A168.1 (5)
C02—C01—C06—C051.4 (11)O2—C2—N3—C3D175.8 (6)
C02—C01—C06—C07178.8 (7)C2A—C2—N3—C3D12.8 (9)
C05—C06—C07—O0180.6 (7)C2—N3—C3A—C367.1 (6)
C01—C06—C07—O0196.7 (7)C2—N3—C3A—C3B172.7 (5)
C06—C07—O01—C0898.8 (6)C3—C3A—C3B—C3G94.5 (5)
C07—O01—C08—O085.7 (8)C3A—C3B—C3G—O3G150.3 (5)
C07—O01—C08—N1174.3 (5)C3D—N3—C3A—C3113.7 (6)
O08—C08—N1—C1A12.4 (9)C3D—C3G—O3G—H1252.1
O01—C08—N1—C1A167.6 (4)C3B—C3G—O3G—H1261.3
C08—N1—C1A—C1R62.3 (7)C2—N3—C3D—C3G167.0 (5)
C08—N1—C1A—C159.7 (6)O3G—C3G—C3D—N3145.0 (5)
C08—N1—C1A—C1L177.0 (5)N3—C3A—C3—O324.8 (8)
N1—C1A—C1—O1139.0 (5)C3B—C3A—C3—O390.6 (7)
C1R—C1A—C1—O117.3 (7)N3—C3A—C3—O4158.5 (5)
C1L—C1A—C1—O1105.3 (6)C3B—C3A—C3—O486.1 (6)
N1—C1A—C1—N244.7 (6)O3—C3—O4—C43.0 (10)
C1R—C1A—C1—N2166.4 (5)C3A—C3—O4—C4173.8 (7)
C1L—C1A—C1—N271.0 (6)C122—O12—C121—C1311 (2)
O1—C1—N2—C2A11.5 (7)C121—O12—C122—C13211 (3)
C1A—C1—N2—C2A172.2 (4)N3—C3A—C3B—C3G24.1 (6)
C1—N2—C2A—C2L64.4 (6)C3A—C3B—C3G—C3D32.5 (6)
C1—N2—C2A—C258.1 (6)C3D—N3—C3A—C3B6.5 (6)
C1—N2—C2A—C2R175.7 (5)C3B—C3G—C3D—N328.0 (6)
N2—C2A—C2—O2143.3 (5)C3A—N3—C3D—C3G13.9 (7)
C2L—C2A—C2—O221.1 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···O12i0.862.273.003 (7)142
N2—H2···O1i0.862.233.045 (5)157
O3G—H30···O2i0.821.982.700 (6)147
O12—H12···O3G0.921.962.874 (8)171
Symmetry code: (i) y1, x+1, z1/4.
 

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