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Corrections are made to Table 1 in the article by van Genderen et al. [Acta Cryst. (2016), A72, 236–242].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053273318014079/td9026sup1.cif
Contains datablocks global, carbamazepine_single, carbamazepine_5x-merged, nicotinic_acid_single, nicotinic_acid_2x-merged

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053273318014079/td9026sup2.pdf
Supplementary material

CCDC references: 1438802; 1438803; 1438804; 1438805; 1438806

Computing details top

For all structures, program(s) used to solve structure: SHELXT 2014/5 (Sheldrick, 2014); program(s) used to refine structure: SHELXL2016/6 (Sheldrick, 2016).

(carbamazepine_single) top
Crystal data top
C15H12N2OZ = 4
Mr = 236.27F(000) = 201
Monoclinic, P21/nDx = 1.326 Mg m3
a = 7.578 (12) ÅMonochromatic beam radiation, λ = 0.02508 Å
b = 11.176 (2) ŵ = 0.000 mm1
c = 13.991 (13) ÅT = 293 K
β = 93.08 (6)°Irregular flat disc, unknown
V = 1183 (2) Å30.001 × 0.001 × 0.000 mm
Data collection top
Single axis tomography holder
diffractometer
1071 independent reflections
Radiation source: tansmission electron microscope754 reflections with I > 2σ(I)
Detector resolution: 18.1818 pixels mm-1Rint = 0.084
rotation method with profile fitting scansθmax = 0.9°, θmin = 0.1°
Absorption correction: empirical (using intensity measurements)h = 77
k = 1313
2202 measured reflectionsl = 1616
Refinement top
Refinement on F2144 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.248H-atom parameters constrained
wR(F2) = 0.548 w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
S = 2.01(Δ/σ)max = 1.591
1071 reflectionsΔρmax = 0.28 e Å3
163 parametersΔρmin = 0.28 e Å3
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.342 (4)0.6883 (10)0.5012 (13)0.029 (4)
O10.007 (4)0.8770 (11)0.4079 (14)0.041 (5)
N10.213 (3)0.7341 (10)0.4376 (12)0.034 (4)
C20.306 (4)0.6393 (14)0.5910 (15)0.044 (6)
H20.1894570.6321650.6085990.053*
N20.178 (3)0.9006 (11)0.5395 (14)0.035 (6)
H2A0.1296690.9665850.5556730.042*
H2B0.2658820.8720390.5739060.042*
C30.447 (4)0.6011 (13)0.6543 (16)0.042 (6)
H30.4247370.5672200.7131230.050*
C40.609 (4)0.6143 (11)0.6287 (15)0.043 (6)
H40.7007060.5912880.6713910.052*
C50.651 (4)0.6626 (12)0.5381 (15)0.038 (5)
H50.7686710.6703540.5230950.045*
C70.561 (4)0.7459 (13)0.3750 (16)0.042 (6)
H70.6624850.7919060.3714970.051*
C60.523 (4)0.6965 (10)0.4753 (14)0.033 (4)
C80.469 (4)0.7310 (11)0.2965 (16)0.036 (5)
H80.5155570.7630420.2419060.043*
C90.306 (4)0.6719 (11)0.2834 (14)0.035 (5)
C100.259 (4)0.6119 (12)0.1916 (15)0.046 (6)
H100.3394500.6124580.1437840.055*
C110.095 (5)0.5538 (13)0.1744 (15)0.049 (6)
H110.0657890.5159170.1165340.058*
C120.014 (4)0.5562 (13)0.2450 (14)0.048 (6)
H120.1171370.5120500.2335990.058*
C130.001 (4)0.6139 (13)0.3344 (15)0.043 (6)
H130.0902760.6144160.3775620.052*
C140.175 (3)0.6750 (10)0.3517 (13)0.028 (4)
C150.117 (4)0.8414 (11)0.4599 (15)0.030 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.061 (10)0.003 (5)0.023 (7)0.007 (6)0.013 (6)0.004 (5)
O10.061 (15)0.023 (6)0.040 (10)0.017 (6)0.011 (9)0.016 (6)
N10.069 (11)0.009 (5)0.025 (7)0.018 (5)0.013 (7)0.005 (4)
C20.073 (17)0.030 (8)0.032 (10)0.000 (9)0.013 (10)0.016 (7)
N20.054 (17)0.017 (6)0.035 (9)0.016 (6)0.021 (9)0.011 (5)
C30.079 (17)0.019 (7)0.028 (10)0.002 (8)0.005 (10)0.002 (7)
C40.078 (16)0.008 (6)0.044 (10)0.012 (7)0.013 (10)0.004 (6)
C50.065 (12)0.015 (7)0.035 (9)0.007 (7)0.014 (8)0.004 (6)
C70.075 (16)0.021 (7)0.032 (8)0.009 (8)0.022 (8)0.003 (6)
C60.062 (10)0.002 (5)0.038 (9)0.009 (6)0.021 (8)0.004 (6)
C80.070 (14)0.011 (6)0.030 (8)0.002 (6)0.026 (8)0.003 (6)
C90.067 (13)0.008 (6)0.032 (8)0.004 (6)0.026 (8)0.011 (5)
C100.091 (17)0.019 (7)0.031 (9)0.008 (7)0.019 (9)0.015 (6)
C110.090 (18)0.025 (7)0.032 (11)0.008 (7)0.018 (10)0.024 (7)
C120.092 (18)0.016 (7)0.039 (10)0.007 (8)0.022 (10)0.020 (6)
C130.065 (14)0.029 (7)0.038 (9)0.005 (7)0.027 (9)0.024 (7)
C140.063 (13)0.005 (5)0.018 (7)0.015 (5)0.018 (6)0.004 (4)
C150.050 (14)0.003 (5)0.038 (10)0.004 (5)0.021 (9)0.005 (5)
Geometric parameters (Å, º) top
C1—N11.39 (3)C5—H50.9300
C1—C21.41 (2)C7—C81.28 (4)
C1—C61.44 (3)C7—C61.55 (2)
O1—C151.22 (4)C7—H70.9300
N1—C141.39 (3)C8—C91.40 (4)
N1—C151.45 (2)C8—H80.9300
C2—C31.42 (4)C9—C141.41 (2)
C2—H20.9300C9—C101.48 (3)
N2—C151.36 (3)C10—C111.41 (5)
N2—H2A0.8600C10—H100.9300
N2—H2B0.8600C11—C121.32 (3)
C3—C41.30 (3)C11—H110.9300
C3—H30.9300C12—C131.41 (3)
C4—C51.43 (2)C12—H120.9300
C4—H40.9300C13—C141.51 (4)
C5—C61.33 (4)C13—H130.9300
N1—C1—C2123 (2)C1—C6—C7118 (2)
N1—C1—C6117.7 (16)C7—C8—C9127.4 (17)
C2—C1—C6119 (2)C7—C8—H8116.3
C1—N1—C14119.0 (13)C9—C8—H8116.3
C1—N1—C15121.0 (18)C8—C9—C14123.0 (19)
C14—N1—C15120 (2)C8—C9—C10119.9 (18)
C1—C2—C3120 (3)C14—C9—C10117 (2)
C1—C2—H2120.2C11—C10—C9121.9 (19)
C3—C2—H2120.2C11—C10—H10119.0
C15—N2—H2A120.0C9—C10—H10119.0
C15—N2—H2B120.0C12—C11—C10116 (2)
H2A—N2—H2B120.0C12—C11—H11121.8
C4—C3—C2119 (2)C10—C11—H11121.8
C4—C3—H3120.5C11—C12—C13131 (3)
C2—C3—H3120.5C11—C12—H12114.5
C3—C4—C5123 (3)C13—C12—H12114.5
C3—C4—H4118.5C12—C13—C14111.7 (18)
C5—C4—H4118.5C12—C13—H13124.2
C6—C5—C4120 (3)C14—C13—H13124.2
C6—C5—H5120.0N1—C14—C9119 (2)
C4—C5—H5120.0N1—C14—C13119.5 (15)
C8—C7—C6128 (2)C9—C14—C13121.9 (18)
C8—C7—H7116.1O1—C15—N2123.3 (15)
C6—C7—H7116.1O1—C15—N1121 (2)
C5—C6—C1119.2 (17)N2—C15—N1115 (2)
C5—C6—C7122 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···O1i0.862.062.915 (18)178
Symmetry code: (i) x, y+2, z+1.
(carbamazepine_5x-merged) top
Crystal data top
C15H12N2OZ = 4
Mr = 236.27F(000) = 201
Monoclinic, P21/nDx = 1.327 Mg m3
a = 7.576 (12) ÅMonochromatic beam radiation, λ = 0.02508 Å
b = 11.188 (2) ŵ = 0.000 mm1
c = 13.967 (13) ÅT = 293 K
β = 87.03 (6)°Not applicable, data merged from 5 xtals, unknown
V = 1182 (2) Å3
Data collection top
Single axis tomography holder
diffractometer
1880 independent reflections
Radiation source: tansmission electron microscope1157 reflections with I > 2σ(I)
Detector resolution: 18.1818 pixels mm-1Rint = 0.448
rotation method with profile fitting scansθmax = 0.9°, θmin = 0.1°
Absorption correction: empirical (using intensity measurements)h = 99
k = 013
6780 measured reflectionsl = 015
Refinement top
Refinement on F2144 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.396H-atom parameters constrained
wR(F2) = 0.699 w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
S = 2.44(Δ/σ)max = 0.874
1880 reflectionsΔρmax = 0.36 e Å3
163 parametersΔρmin = 0.41 e Å3
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.349 (2)0.6897 (13)0.4992 (13)0.022 (3)
N10.207 (2)0.7358 (10)0.5597 (12)0.022 (3)
O10.009 (2)0.8762 (12)0.5913 (12)0.034 (4)
N20.179 (3)0.9013 (13)0.4585 (14)0.045 (6)
H2A0.1269620.9655490.4410310.053*
H2B0.2681230.8739840.4249030.053*
C20.305 (3)0.6408 (16)0.4092 (15)0.037 (4)
H20.1887210.6344990.3920240.044*
C30.446 (3)0.6025 (18)0.3478 (18)0.046 (5)
H30.4221240.5667990.2897840.055*
C40.616 (3)0.6161 (13)0.3704 (15)0.033 (4)
H40.7085000.5979960.3262210.040*
C50.651 (3)0.6586 (17)0.4630 (16)0.040 (5)
H50.7661290.6579550.4823930.048*
C60.520 (2)0.7005 (14)0.5245 (14)0.025 (3)
C70.573 (2)0.7410 (14)0.6169 (14)0.029 (4)
H70.6824720.7787790.6188330.035*
C80.475 (2)0.7281 (15)0.7029 (15)0.025 (4)
H80.5275540.7566110.7571240.030*
C90.300 (2)0.6755 (15)0.7189 (14)0.024 (3)
C100.258 (3)0.6148 (14)0.8050 (15)0.031 (4)
H100.3415910.6161300.8516730.037*
C110.108 (3)0.5553 (16)0.8249 (14)0.034 (4)
H110.0861720.5146610.8823880.040*
C120.012 (3)0.5583 (17)0.7542 (14)0.035 (4)
H120.1180580.5178820.7671240.042*
C130.007 (2)0.6136 (14)0.6682 (13)0.021 (4)
H130.0816210.6127530.6242810.025*
C140.175 (2)0.6747 (13)0.6492 (13)0.020 (3)
C150.116 (2)0.8397 (12)0.5432 (13)0.024 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.020 (6)0.014 (7)0.031 (8)0.010 (5)0.012 (5)0.006 (5)
N10.023 (6)0.001 (5)0.040 (7)0.003 (4)0.016 (5)0.006 (4)
O10.031 (8)0.029 (7)0.041 (10)0.021 (5)0.028 (7)0.013 (5)
N20.054 (12)0.015 (7)0.059 (12)0.021 (7)0.048 (9)0.021 (6)
C20.034 (9)0.042 (11)0.032 (9)0.007 (7)0.013 (7)0.001 (6)
C30.046 (9)0.046 (11)0.043 (12)0.002 (7)0.025 (7)0.010 (8)
C40.042 (8)0.012 (8)0.042 (9)0.011 (6)0.029 (8)0.008 (6)
C50.032 (8)0.044 (11)0.040 (10)0.015 (7)0.030 (7)0.002 (7)
C60.020 (6)0.023 (8)0.031 (8)0.017 (5)0.013 (5)0.005 (5)
C70.020 (8)0.034 (9)0.030 (8)0.006 (6)0.014 (5)0.008 (5)
C80.004 (6)0.040 (9)0.029 (8)0.003 (5)0.007 (6)0.001 (6)
C90.010 (6)0.033 (8)0.029 (8)0.003 (5)0.008 (5)0.002 (6)
C100.034 (9)0.024 (8)0.032 (9)0.007 (6)0.011 (6)0.005 (6)
C110.039 (9)0.045 (10)0.016 (10)0.001 (7)0.014 (7)0.008 (7)
C120.031 (9)0.058 (11)0.013 (9)0.000 (7)0.021 (6)0.003 (6)
C130.010 (7)0.041 (9)0.010 (9)0.008 (6)0.010 (6)0.000 (6)
C140.005 (6)0.018 (7)0.036 (8)0.001 (5)0.007 (5)0.010 (5)
C150.029 (8)0.000 (6)0.040 (10)0.005 (5)0.027 (7)0.007 (5)
Geometric parameters (Å, º) top
C1—C61.37 (2)C5—H50.9300
C1—N11.43 (2)C6—C71.44 (3)
C1—C21.43 (3)C7—C81.39 (3)
N1—C151.379 (19)C7—H70.9300
N1—C141.43 (2)C8—C91.46 (2)
O1—C151.20 (2)C8—H80.9300
N2—C151.43 (2)C9—C141.39 (3)
N2—H2A0.8600C9—C101.40 (3)
N2—H2B0.8600C10—C111.34 (3)
C2—C31.40 (3)C10—H100.9300
C2—H20.9300C11—C121.38 (3)
C3—C41.35 (3)C11—H110.9300
C3—H30.9300C12—C131.35 (3)
C4—C51.41 (3)C12—H120.9300
C4—H40.9300C13—C141.46 (2)
C5—C61.36 (2)C13—H130.9300
C6—C1—N1120.6 (16)C6—C7—H7117.3
C6—C1—C2121.9 (17)C7—C8—C9128.1 (18)
N1—C1—C2117.2 (17)C7—C8—H8115.9
C15—N1—C1125.1 (13)C9—C8—H8115.9
C15—N1—C14119.0 (13)C14—C9—C10117.7 (17)
C1—N1—C14115.5 (12)C14—C9—C8122.8 (16)
C15—N2—H2A120.0C10—C9—C8119.3 (17)
C15—N2—H2B120.0C11—C10—C9125 (2)
H2A—N2—H2B120.0C11—C10—H10117.6
C3—C2—C1117 (2)C9—C10—H10117.6
C3—C2—H2121.6C10—C11—C12115.3 (19)
C1—C2—H2121.6C10—C11—H11122.4
C4—C3—C2122 (2)C12—C11—H11122.4
C4—C3—H3119.1C13—C12—C11127 (2)
C2—C3—H3119.1C13—C12—H12116.4
C3—C4—C5118.3 (19)C11—C12—H12116.4
C3—C4—H4120.9C12—C13—C14115.2 (18)
C5—C4—H4120.9C12—C13—H13122.4
C6—C5—C4122 (2)C14—C13—H13122.4
C6—C5—H5118.9C9—C14—N1121.1 (15)
C4—C5—H5118.9C9—C14—C13119.7 (16)
C5—C6—C1118.3 (19)N1—C14—C13119.1 (15)
C5—C6—C7116.4 (18)O1—C15—N1125.5 (14)
C1—C6—C7124.9 (16)O1—C15—N2121.2 (14)
C8—C7—C6125.3 (18)N1—C15—N2113.3 (14)
C8—C7—H7117.3
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···O1i0.862.042.90 (2)176
Symmetry code: (i) x, y+2, z+1.
(nicotinic_acid_single) top
Crystal data top
C6H5NO2Z = 4
Mr = 123.11F(000) = 95
Monoclinic, P21/cDx = 1.426 Mg m3
a = 7.303 (11) ÅMonochromatic beam radiation, λ = 0.02508 Å
b = 11.693 (2) ŵ = 0.000 mm1
c = 7.33 (3) ÅT = 293 K
β = 113.68 (14)°Flat rectangular, with irregular borders, unknown
V = 573 (2) Å30.002 × 0.001 × 0.000 mm
Data collection top
Single axis tomography holder
diffractometer
503 independent reflections
Radiation source: tansmission electron microscope302 reflections with I > 2σ(I)
Detector resolution: 18.1818 pixels mm-1Rint = 0.071
rotation method with profile fitting scansθmax = 1.0°, θmin = 0.1°
Absorption correction: empirical (using intensity measurements)h = 55
k = 1515
953 measured reflectionsl = 88
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.294H-atom parameters constrained
wR(F2) = 0.611 w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
S = 2.13(Δ/σ)max < 0.001
503 reflectionsΔρmax = 0.19 e Å3
38 parametersΔρmin = 0.24 e Å3
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
N10.751 (4)0.8887 (9)0.7043 (18)0.030 (3)*
C10.842 (4)0.7918 (9)0.7152 (19)0.032 (4)*
H10.9775390.7959180.7428350.038*
O10.801 (5)0.4845 (12)0.693 (2)0.054 (4)*
C20.759 (5)0.6823 (10)0.690 (2)0.032 (4)*
O21.068 (4)0.5888 (10)0.743 (2)0.044 (4)*
H21.1266570.5275020.7775260.065*
C30.539 (5)0.6779 (11)0.652 (2)0.031 (4)*
H30.4712180.6092200.6398070.037*
C40.452 (6)0.7759 (13)0.636 (3)0.053 (5)*
H40.3161860.7780210.6068820.064*
C50.558 (5)0.8794 (12)0.663 (2)0.039 (4)*
H50.4861310.9467800.6509250.047*
C60.874 (5)0.5751 (10)0.7066 (19)0.026 (3)*
Geometric parameters (Å, º) top
N1—C11.30 (3)O2—C61.34 (4)
N1—C51.32 (5)O2—H20.8200
C1—C21.39 (2)C3—C41.29 (3)
C1—H10.9300C3—H30.9300
O1—C61.17 (3)C4—C51.40 (3)
C2—C61.49 (3)C4—H40.9300
C2—C31.52 (5)C5—H50.9300
C1—N1—C5114.5 (16)C2—C3—H3122.2
N1—C1—C2128 (3)C3—C4—C5122 (3)
N1—C1—H1116.2C3—C4—H4119.0
C2—C1—H1116.2C5—C4—H4119.0
C1—C2—C6124 (3)N1—C5—C4125 (2)
C1—C2—C3115.1 (19)N1—C5—H5117.4
C6—C2—C3120.5 (15)C4—C5—H5117.4
C6—O2—H2109.5O1—C6—O2122 (2)
C4—C3—C2116 (2)O1—C6—C2122 (3)
C4—C3—H3122.2O2—C6—C2115.5 (15)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2···N1i0.821.832.64 (2)167
Symmetry code: (i) x+2, y1/2, z+3/2.
(nicotinic_acid_2x-merged) top
Crystal data top
C6H5NO2Z = 4
Mr = 123.11F(000) = 95
Monoclinic, P21/cDx = 1.406 Mg m3
a = 7.41 (3) ÅMonochromatic beam radiation, λ = 0.02508 Å
b = 11.692 (2) ŵ = 0.000 mm1
c = 7.377 (11) ÅT = 293 K
β = 114.45 (14)°N/a, data merged from 2 crystals, n/a, data merged from 2 crystals
V = 581 (2) Å3
Data collection top
Single axis tomography holder
diffractometer
552 independent reflections
Radiation source: tansmission electron microscope303 reflections with I > 2σ(I)
Detector resolution: 18.1818 pixels mm-1Rint = 0.270
rotation method with profile fitting scansθmax = 1.0°, θmin = 0.1°
Absorption correction: empirical (using intensity measurements)h = 05
k = 150
1337 measured reflectionsl = 88
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.321H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.648 w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
S = 2.08(Δ/σ)max < 0.001
552 reflectionsΔρmax = 0.22 e Å3
39 parametersΔρmin = 0.31 e Å3
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C60.633 (4)0.5757 (10)0.2902 (18)0.020 (3)*
C10.661 (4)0.7921 (10)0.2828 (18)0.025 (4)*
H10.5287240.7959510.2617560.031*
O10.435 (5)0.5882 (11)0.253 (2)0.039 (4)*
HO0.3790220.5261410.2216780.026 (15)*
N10.761 (4)0.8903 (10)0.2927 (19)0.029 (4)*
O20.699 (6)0.4865 (15)0.305 (3)0.059 (5)*
C20.753 (5)0.6830 (11)0.303 (2)0.030 (4)*
C50.958 (5)0.8780 (13)0.331 (2)0.034 (4)*
H51.0350130.9404810.3294490.040*
C41.031 (6)0.7765 (14)0.368 (3)0.046 (5)*
H21.1691540.7775920.4273380.056*
C30.965 (5)0.6777 (12)0.346 (2)0.029 (4)*
H31.0379130.6113830.3553410.034*
Geometric parameters (Å, º) top
C6—O21.14 (3)N1—C51.38 (5)
C6—O11.38 (4)C2—C31.47 (5)
C6—C21.52 (3)C5—C41.29 (3)
C1—N11.35 (3)C5—H50.9300
C1—C21.42 (3)C4—C31.24 (3)
C1—H10.9300C4—H20.9300
O1—HO0.8200C3—H30.9300
O2—C6—O1120 (2)C3—C2—C6121.6 (15)
O2—C6—C2122 (3)C4—C5—N1117 (3)
O1—C6—C2117.9 (16)C4—C5—H5121.4
N1—C1—C2122 (3)N1—C5—H5121.4
N1—C1—H1118.9C3—C4—C5136 (4)
C2—C1—H1118.9C3—C4—H2111.8
C6—O1—HO109.5C5—C4—H2111.8
C1—N1—C5115.6 (17)C4—C3—C2108 (3)
C1—C2—C3119 (2)C4—C3—H3125.8
C1—C2—C6120 (3)C2—C3—H3125.8
 

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