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The accurate crystal structure of nicotinamide, 3-pyridinecarboxamide, was determined from X-ray and neutron diffraction experiments: C6H6N2O, Mr = 122.13, monoclinic, P21/c, Z = 4. The electron distribution at 150 K was determined by the maximum entropy method and the electrostatic potential in the crystal was calculated by Fourier convolution of the electron distribution. The electrostatic properties of the nico­tinamide molecule depend on the molecular conformation. The asymmetric electrostatic potential field observed above and below the pyridine-ring plane is related to the rotation of the carboxamide group with respect to the pyridine plane. The positive potential peak at the C4 atom of the pyridine ring extends to the C=O-group side of the plane. The asymmetry of the potential on the C4 atom is consistent with the stereospecificity of hydride transfer in NAD+/NADH oxidoreduction.

Supporting information

cif

Crystallographic Information File (CIF)
Contains datablocks text, NAD150X, NAD295X, NAD295N

hkl

Structure factor file (CIF format)
Contains datablock NAD295X

hkl

Structure factor file (CIF format)
Contains datablock NAD295N

hkl

Structure factor file (CIF format)
Contains datablock NAD150X

CCDC references: 131756; 131757; 131758

Computing details top

Data collection: Rigaku/AFC5 for NAD150X, NAD295X; 4CND for NAD295N. Cell refinement: MSC/AFC (MSC, 1988) for NAD150X, NAD295X. Data reduction: MSC/AFC (MSC, 1988) for NAD150X, NAD295X; 4CND software for NAD295N. For all compounds, program(s) used to solve structure: MULTAN88(Main et al., 1988). Program(s) used to refine structure: Full-MATRIX LEAST-SQUARE for NAD150X; Full-matrix least-squares for NAD295X, NAD295N. For all compounds, molecular graphics: KPPXRAY; software used to prepare material for publication: EDCIF-J.

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
(NAD150X) top
Crystal data top
C6H6N2OF(000) = 256
Mr = 122.13Dx = 1.446 Mg m3
Dm = 1.398 (at room temp.) Mg m3
Dm measured by ?
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 3.877 (4) ÅCell parameters from 25 reflections
b = 15.60 (1) Åθ = 8.4–13.5°
c = 9.375 (6) ŵ = 0.10 mm1
β = 98.45 (7)°T = 150 K
V = 560.8 Å3, colorless
Z = 40.70 × 0.70 × 0.60 mm
Data collection top
Rigaku AFC5-RU200
diffractometer
Rint = 0.024
Radiation source: rotarixθmax = 55°, θmin = 1°
Graphite monochromatorh = 08
ω/2θ scansk = 035
6781 measured reflectionsl = 2121
6199 independent reflections3 standard reflections every 150 reflections
4810 reflections with F > 3σ(F) intensity decay: 8%
Refinement top
Refinement on FRefxyz all from D-map
Least-squares matrix: Full-matrix least-squaresw = 1/[σ2(F) + 0.08F2]
R[F2 > 2σ(F2)] = 0.054(Δ/σ)max = 0.01
wR(F2) = 0.056Δρmax = 0.47 e Å3
4810 reflectionsΔρmin = 0.26 e Å3
106 parameters
Crystal data top
C6H6N2OV = 560.8 Å3
Mr = 122.13Z = 4
Monoclinic, P21/cMo Kα radiation
a = 3.877 (4) ŵ = 0.10 mm1
b = 15.60 (1) ÅT = 150 K
c = 9.375 (6) Å0.70 × 0.70 × 0.60 mm
β = 98.45 (7)°
Data collection top
Rigaku AFC5-RU200
diffractometer
Rint = 0.024
6781 measured reflections3 standard reflections every 150 reflections
6199 independent reflections intensity decay: 8%
4810 reflections with F > 3σ(F)
Refinement top
R[F2 > 2σ(F2)] = 0.054Refxyz all from D-map
wR(F2) = 0.056Δρmax = 0.47 e Å3
4810 reflectionsΔρmin = 0.26 e Å3
106 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C20.0384 (2)0.33937 (4)0.19344 (6)0.01989 (8)
C30.1528 (1)0.35815 (4)0.32749 (5)0.01734 (8)
C40.1745 (2)0.44285 (4)0.37152 (6)0.0231 (1)
C50.0184 (2)0.50592 (4)0.28065 (7)0.0265 (2)
C60.1644 (2)0.48110 (4)0.14914 (7)0.0235 (2)
C70.3283 (2)0.29179 (4)0.42823 (5)0.01934 (8)
N10.1976 (1)0.39949 (3)0.10545 (5)0.02188 (8)
N20.4058 (2)0.21699 (4)0.37214 (6)0.0240 (1)
O10.3963 (1)0.30857 (3)0.55835 (4)0.0272 (1)
HC20.083 (3)0.2843 (6)0.158 (1)0.029 (3)*
HC40.312 (3)0.4549 (7)0.473 (1)0.039 (3)*
HC50.023 (3)0.5620 (8)0.314 (1)0.043 (3)*
HC60.275 (3)0.5229 (7)0.079 (1)0.034 (3)*
HN2A0.400 (3)0.2102 (7)0.278 (1)0.047 (3)*
HN2B0.511 (3)0.1770 (7)0.434 (1)0.052 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C20.0237 (2)0.0196 (2)0.0143 (2)0.0006 (2)0.0033 (2)0.0006 (1)
C30.0198 (2)0.0190 (2)0.0127 (2)0.0025 (2)0.0015 (1)0.0001 (1)
C40.0279 (3)0.0207 (2)0.0183 (2)0.0032 (2)0.0036 (2)0.0023 (1)
C50.0342 (3)0.0184 (2)0.0247 (3)0.0008 (2)0.0021 (2)0.0012 (2)
C60.0277 (3)0.0211 (2)0.0204 (2)0.0020 (2)0.0008 (2)0.0026 (1)
C70.0229 (2)0.0205 (2)0.0128 (2)0.0028 (2)0.0023 (1)0.0015 (1)
N10.0258 (2)0.0219 (2)0.0156 (2)0.0015 (2)0.0036 (1)0.0010 (1)
N20.0331 (3)0.0207 (2)0.0156 (2)0.0019 (2)0.0039 (2)0.0013 (1)
O10.0385 (3)0.0281 (2)0.0123 (1)0.0005 (2)0.0046 (1)0.0004 (1)
Geometric parameters (Å, º) top
C2—C31.393 (1)C7—O11.238 (1)
C2—N11.338 (1)C2—HC20.928 (9)
C3—C41.383 (1)C4—HC41.037 (9)
C3—C71.496 (1)C5—HC50.93 (1)
C4—C51.381 (1)C6—HC60.98 (1)
C5—C61.384 (1)N2—HN2A0.88 (1)
C6—N11.338 (1)N2—HN2B0.91 (1)
C7—N21.332 (1)
C3—C2—N1123.01 (7)C3—C2—HC2124.3 (6)
C2—C3—C4118.10 (5)N1—C2—HC2112.5 (6)
C2—C3—C7123.81 (7)C3—C4—HC4116.6 (6)
C4—C3—C7118.07 (7)C5—C4—HC4123.8 (6)
C3—C4—C5119.62 (7)C4—C5—HC5118.6 (6)
C4—C5—C6118.08 (8)C6—C5—HC5123.1 (6)
C5—C6—N1123.55 (6)C5—C6—HC6121.9 (6)
C3—C7—N2117.70 (6)N1—C6—HC6114.5 (6)
C3—C7—O1119.16 (7)C7—N2—HN2A121.6 (7)
N2—C7—O1123.13 (6)C7—N2—HN2B117.2 (6)
C2—N1—C6117.59 (7)
C2—C3—C4—C52.1 (1)C4—C3—C7—O120.81 (9)
C2—C3—C7—N222.8 (1)C4—C5—C6—N10.0 (1)
C2—C3—C7—O1157.54 (6)C5—C6—N1—C21.4 (1)
C3—C2—N1—C61.0 (1)C7—C3—C4—C5179.37 (7)
C3—C4—C5—C61.9 (1)N1—C2—C3—C40.7 (1)
C4—C3—C7—N2158.81 (7)N1—C2—C3—C7179.10 (6)
(NAD295X) top
Crystal data top
C6H6N2OF(000) = 256
Mr = 122.13Dx = 1.403 Mg m3
Dm = 1.398 Mg m3
Dm measured by flotation
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 3.975 (5) ÅCell parameters from 25 reflections
b = 15.632 (8) Åθ = 8.1–13.5°
c = 9.422 (4) ŵ = 0.10 mm1
β = 99.03 (7)°T = 295 K
V = 578.2 Å3, colorless
Z = 40.80 × 0.70 × 0.60 mm
Data collection top
Rigaku AFC5-RU200
diffractometer
Rint = 0.009
Radiation source: rotarixθmax = 52.5°, θmin = 1°
Graphite monochromatorh = 08
ω/2θ scansk = 033
5771 measured reflectionsl = 2120
5246 independent reflections3 standard reflections every 150 reflections
3471 reflections with F > 3σ(F) intensity decay: 5%
Refinement top
Refinement on FRefxyz all from D-map
Least-squares matrix: Full-matrix least-squaresw = 1/[σ2(F) + 0.08F2]
R[F2 > 2σ(F2)] = 0.057(Δ/σ)max = 0.01
wR(F2) = 0.066Δρmax = 0.49 e Å3
3471 reflectionsΔρmin = 0.18 e Å3
106 parameters
Crystal data top
C6H6N2OV = 578.2 Å3
Mr = 122.13Z = 4
Monoclinic, P21/cMo Kα radiation
a = 3.975 (5) ŵ = 0.10 mm1
b = 15.632 (8) ÅT = 295 K
c = 9.422 (4) Å0.80 × 0.70 × 0.60 mm
β = 99.03 (7)°
Data collection top
Rigaku AFC5-RU200
diffractometer
Rint = 0.009
5771 measured reflections3 standard reflections every 150 reflections
5246 independent reflections intensity decay: 5%
3471 reflections with F > 3σ(F)
Refinement top
R[F2 > 2σ(F2)] = 0.057Refxyz all from D-map
wR(F2) = 0.066Δρmax = 0.49 e Å3
3471 reflectionsΔρmin = 0.18 e Å3
106 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C20.0311 (2)0.33966 (5)0.19385 (7)0.0373 (2)
C30.1575 (2)0.35848 (5)0.32724 (6)0.0332 (1)
C40.1764 (2)0.44290 (5)0.37032 (8)0.0453 (2)
C50.0192 (3)0.50513 (6)0.2801 (1)0.0521 (2)
C60.1597 (2)0.48025 (6)0.14974 (9)0.0465 (2)
C70.3328 (2)0.29227 (5)0.42755 (6)0.0369 (2)
N10.1914 (2)0.39915 (5)0.10621 (6)0.0427 (2)
N20.4104 (2)0.21807 (5)0.37194 (7)0.0461 (2)
O10.4007 (2)0.30880 (4)0.55698 (5)0.0528 (2)
HC20.067 (3)0.2827 (8)0.168 (1)0.054 (3)*
HC40.311 (3)0.4568 (8)0.469 (1)0.072 (4)*
HC50.033 (3)0.5624 (9)0.305 (1)0.068 (4)*
HC60.267 (3)0.5207 (9)0.074 (1)0.071 (4)*
HN2A0.400 (3)0.2127 (7)0.277 (1)0.060 (3)*
HN2B0.521 (3)0.1763 (7)0.425 (1)0.061 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C20.0458 (4)0.0390 (4)0.0251 (2)0.0012 (3)0.0032 (2)0.0018 (2)
C30.0364 (3)0.0381 (2)0.0232 (2)0.0058 (2)0.0003 (2)0.0001 (2)
C40.0545 (4)0.0416 (4)0.0356 (3)0.0074 (3)0.0048 (3)0.0059 (3)
C50.0683 (6)0.0370 (4)0.0478 (4)0.0018 (4)0.0007 (4)0.0030 (3)
C60.0547 (5)0.0432 (4)0.0399 (4)0.0044 (3)0.0020 (3)0.0064 (3)
C70.0436 (4)0.0418 (4)0.0228 (2)0.0065 (3)0.0021 (2)0.0023 (2)
N10.0509 (4)0.0459 (4)0.0282 (2)0.0034 (3)0.0042 (2)0.0018 (2)
N20.0642 (5)0.0418 (4)0.0280 (3)0.0038 (3)0.0046 (3)0.0030 (2)
O10.0754 (4)0.0574 (4)0.0220 (2)0.0004 (3)0.0058 (2)0.0003 (2)
Geometric parameters (Å, º) top
C2—C31.390 (1)C7—O11.2343 (9)
C2—N11.337 (1)C2—HC20.93 (1)
C3—C41.379 (1)C4—HC41.02 (1)
C3—C71.498 (1)C5—HC50.93 (1)
C4—C51.376 (1)C6—HC61.00 (1)
C5—C61.375 (2)N2—HN2A0.89 (1)
C6—N11.332 (1)N2—HN2B0.89 (1)
C7—N21.329 (1)
C3—C2—N1123.25 (8)C3—C2—HC2119.1 (6)
C2—C3—C4117.73 (7)N1—C2—HC2117.3 (6)
C2—C3—C7123.76 (8)C3—C4—HC4117.9 (7)
C4—C3—C7118.49 (7)C5—C4—HC4122.4 (7)
C3—C4—C5119.75 (8)C4—C5—HC5121.2 (6)
C4—C5—C6118.22 (9)C6—C5—HC5120.6 (6)
C5—C6—N1123.69 (8)C5—C6—HC6123.9 (7)
C3—C7—N2117.92 (6)N1—C6—HC6112.3 (6)
C3—C7—O1119.13 (8)C7—N2—HN2A120.1 (7)
N2—C7—O1122.96 (7)C7—N2—HN2B122.5 (6)
C2—N1—C6117.31 (7)
C2—C3—C4—C51.8 (1)C4—C3—C7—O121.0 (1)
C2—C3—C7—N223.1 (1)C4—C5—C6—N10.5 (2)
C2—C3—C7—O1157.38 (8)C5—C6—N1—C21.9 (1)
C3—C2—N1—C61.4 (1)C7—C3—C4—C5179.69 (9)
C3—C4—C5—C61.4 (1)N1—C2—C3—C40.4 (1)
C4—C3—C7—N2158.50 (8)N1—C2—C3—C7178.82 (8)
(NAD295N) top
Crystal data top
C6H6N2OZ = 4
Mr = 122.13Dx = 1.403 Mg m3
Dm = 1.398 Mg m3
Dm measured by floatation
Monoclinic, P21/cNeutron radiation, λ = 1.005 (3) Å
a = 3.975 (5) ŵ = 0.83 mm1
b = 15.632 (8) ÅT = 295 K
c = 9.422 (4) Å, colorless
β = 99.03 (7)°6.0 × 4.0 × 4.0 mm
V = 578.2 Å3
Data collection top
Four-circle
diffractometer
Rint = 0.022
Radiation source: KURθmax = 45°, θmin = 1°
Cu(220) monochromatorh = 05
ω/2θ scansk = 017
1748 measured reflectionsl = 1010
1739 independent reflections1 standard reflections every 200 reflections
1026 reflections with F > 3σ(F) intensity decay: 1.5%
Refinement top
Refinement on F137 parameters
Least-squares matrix: Full-matrix least-squaresAll H-atom parameters refined
R[F2 > 2σ(F2)] = 0.060w = 1/[σ2(F) + 0.04F2]
wR(F2) = 0.068(Δ/σ)max = 0.01
1026 reflectionsExtinction correction: Zachariasen (1967) approximation
Crystal data top
C6H6N2OV = 578.2 Å3
Mr = 122.13Z = 4
Monoclinic, P21/cNeutron radiation, λ = 1.005 (3) Å
a = 3.975 (5) ŵ = 0.83 mm1
b = 15.632 (8) ÅT = 295 K
c = 9.422 (4) Å6.0 × 4.0 × 4.0 mm
β = 99.03 (7)°
Data collection top
Four-circle
diffractometer
Rint = 0.022
1748 measured reflections1 standard reflections every 200 reflections
1739 independent reflections intensity decay: 1.5%
1026 reflections with F > 3σ(F)
Refinement top
R[F2 > 2σ(F2)] = 0.060137 parameters
wR(F2) = 0.068All H-atom parameters refined
1026 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C20.0309 (2)0.33933 (5)0.19415 (8)0.0392 (2)
C30.1567 (2)0.35806 (5)0.32705 (7)0.0335 (2)
C40.1769 (3)0.44289 (5)0.37108 (9)0.0467 (3)
C50.0186 (3)0.50563 (6)0.2804 (1)0.0535 (3)
C60.1626 (3)0.48076 (5)0.14954 (9)0.0476 (3)
C70.3326 (2)0.29247 (5)0.42746 (7)0.0385 (2)
N10.1911 (2)0.39919 (4)0.10646 (6)0.0444 (2)
N20.4113 (2)0.21779 (4)0.37183 (6)0.0474 (2)
O10.4022 (3)0.30864 (7)0.55649 (9)0.0521 (3)
HC20.0645 (6)0.2747 (1)0.1560 (2)0.0653 (7)
HC40.3135 (8)0.4578 (1)0.4781 (2)0.0833 (9)
HC50.0309 (9)0.5724 (2)0.3109 (3)0.094 (1)
HC60.2889 (8)0.5278 (1)0.0762 (3)0.0798 (9)
HN2A0.3942 (6)0.2097 (1)0.2656 (2)0.0614 (6)
HN2B0.5358 (6)0.1733 (1)0.4388 (2)0.0624 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C20.0499 (4)0.0371 (4)0.0288 (4)0.0019 (3)0.0002 (3)0.0018 (3)
C30.0400 (4)0.0340 (4)0.0257 (3)0.0045 (3)0.0024 (3)0.0005 (2)
C40.0574 (5)0.0409 (5)0.0381 (4)0.0078 (4)0.0041 (4)0.0058 (3)
C50.0707 (6)0.0359 (5)0.0521 (5)0.0021 (4)0.0035 (4)0.0014 (3)
C60.0632 (6)0.0369 (5)0.0421 (4)0.0049 (4)0.0059 (4)0.0025 (3)
C70.0488 (4)0.0414 (4)0.0236 (4)0.0034 (3)0.0006 (3)0.0011 (2)
N10.0539 (4)0.0441 (4)0.0321 (3)0.0033 (2)0.0025 (2)0.0015 (2)
N20.0663 (4)0.0403 (2)0.0330 (3)0.0035 (3)0.0001 (2)0.0021 (2)
O10.0737 (7)0.0546 (6)0.0256 (4)0.0007 (5)0.0007 (4)0.0000 (4)
HC20.092 (1)0.049 (1)0.0477 (8)0.0002 (9)0.0088 (9)0.0088 (7)
HC40.118 (2)0.064 (1)0.059 (1)0.014 (1)0.016 (1)0.0144 (9)
HC50.137 (2)0.050 (1)0.086 (2)0.002 (1)0.011 (2)0.006 (1)
HC60.117 (2)0.047 (1)0.070 (1)0.015 (1)0.001 (1)0.0109 (8)
HN2A0.086 (1)0.055 (1)0.0417 (9)0.006 (1)0.0080 (8)0.0032 (7)
HN2B0.080 (1)0.054 (1)0.0491 (9)0.0007 (9)0.0037 (8)0.0079 (7)
Geometric parameters (Å, º) top
C2—C31.384 (1)C7—O11.230 (1)
C2—N11.341 (1)C2—HC21.074 (2)
C3—C41.388 (1)C4—HC41.092 (2)
C3—C71.492 (1)C5—HC51.082 (3)
C4—C51.385 (1)C6—HC61.077 (2)
C5—C61.383 (1)N2—HN2A1.000 (2)
C6—N11.338 (1)N2—HN2B1.015 (2)
C7—N21.337 (1)
C3—C2—N1123.10 (8)C3—C2—HC2121.51 (19)
C2—C3—C4118.03 (9)N1—C2—HC2115.36 (18)
C2—C3—C7124.08 (8)C3—C4—HC4118.5 (2)
C4—C3—C7117.87 (9)C5—C4—HC4122.0 (2)
C3—C4—C5119.52 (10)C4—C5—HC5121.5 (3)
C4—C5—C6118.27 (9)C6—C5—HC5120.2 (3)
C5—C6—N1123.10 (9)C5—C6—HC6120.4 (2)
C3—C7—N2117.81 (8)N1—C6—HC6116.5 (2)
C3—C7—O1119.72 (10)C7—N2—HN2A121.3 (2)
N2—C7—O1122.46 (11)C7—N2—HN2B118.5 (2)
C2—N1—C6117.95 (9)
C2—C3—C4—C51.7 (1)C4—C3—C7—O121.0 (1)
C2—C3—C7—N223.0 (1)C4—C5—C6—N10.2 (2)
C2—C3—C7—O1157.6 (1)C5—C6—N1—C21.1 (1)
C3—C2—N1—C61.0 (1)C7—C3—C4—C5179.62 (9)
C3—C4—C5—C61.6 (2)N1—C2—C3—C40.4 (1)
C4—C3—C7—N2158.45 (8)N1—C2—C3—C7178.98 (8)

Experimental details

(NAD150X)(NAD295X)(NAD295N)
Crystal data
Chemical formulaC6H6N2OC6H6N2OC6H6N2O
Mr122.13122.13122.13
Crystal system, space groupMonoclinic, P21/cMonoclinic, P21/cMonoclinic, P21/c
Temperature (K)150295295
a, b, c (Å)3.877 (4), 15.60 (1), 9.375 (6)3.975 (5), 15.632 (8), 9.422 (4)3.975 (5), 15.632 (8), 9.422 (4)
β (°) 98.45 (7) 99.03 (7) 99.03 (7)
V3)560.8578.2578.2
Z444
Radiation typeMo KαMo KαNeutron, λ = 1.005 (3) Å
µ (mm1)0.100.100.83
Crystal size (mm)0.70 × 0.70 × 0.600.80 × 0.70 × 0.606.0 × 4.0 × 4.0
Data collection
DiffractometerRigaku AFC5-RU200
diffractometer
Rigaku AFC5-RU200
diffractometer
Four-circle
diffractometer
Absorption correction
No. of measured, independent and
observed [F > 3σ(F)] reflections
6781, 6199, 4810 5771, 5246, 3471 1748, 1739, 1026
Rint0.0240.0090.022
(sin θ/λ)max1)1.1531.1160.704
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.054, 0.056, ? 0.057, 0.066, ? 0.060, 0.068, ?
No. of reflections481034711026
No. of parameters106106137
No. of restraints???
H-atom treatmentRefxyz all from D-mapRefxyz all from D-mapAll H-atom parameters refined
Δρmax, Δρmin (e Å3)0.47, 0.260.49, 0.18?, ?

Computer programs: Rigaku/AFC5, MSC/AFC (MSC, 1988), 4CND software, MULTAN88(Main et al., 1988), Full-MATRIX LEAST-SQUARE, Full-matrix least-squares, KPPXRAY, EDCIF-J.

Table 3. Selected bond lengths and angles (Å, ° ) top
X-ray diffractionneutron diffraction
150K295K295K
C2—C31.393 (1)1.390 (1)1.384 (1)
C2—N11.338 (1)1.337 (1)1.341 (1)
C3—C41.383 (1)1.379 (1)1.388 (1)
C3—C71.496 (1)1.498 (1)1.492 (1)
C4—C51.381 (1)1.376 (1)1.385 (1)
C5—C61.384 (1)1.375 (2)1,383 (1)
C6—N11.338 (1)1.332 (1)1.338 (1)
C7—N21.332 (1)1.329 (1)1.337 (1)
C7—O11.238 (1)1.234 (1)1.230 (1)
C2—HC20.928 (9)0.93 (1)1.074 (2)
C4—HC41.037 (9)1.02 (1)1.092 (2)
C5—HC50.93 (1)0.93 (1)1.082 (3)
C6—HC60.98 (1)1.00 (1)1.077 (2)
N2—HN2A0.88 (1)0.89 (1)1.000 (2)
N2—HN2B0.91 (1)0.89 (1)1.015 (2)
C3—C2—N1123.01 (7)123.25 (8)123.10 (8)
C2—C3—C4118.10 (5)117.73 (7)118.03 (9)
C2—C3—C7123.81 (7)123.76 (8)124.08 (8)
C4—C3—C7118.07 (7)118.49 (7)117.87 (9)
C3—C4—C5119.62 (7)119.75 (8)119.52 (10)
C4—C5—C6118.08 (8)118.22 (9)118.27 (9)
C5—C6—N1123.55 (6)123.69 (8)123.10 (9)
C3—C7—N2117.70 (6)117.92 (6)117.81 (8)
C3—C7—O1119.16 (7)119.13 (8)119.72 (10)
N2—C7—O1123.13 (6)122.96 (7)122.46 (11)
C2—N1—C6117.59 (7)117.31 (7)117.95 (9)
C3—C2—HC2124.3 (6)119.1 (6)121.51 (19)
N1—C2—HC2112.5 (6)117.3 (6)115.36 (18)
C3—C4—HC4116.6 (6)117.9 (7)118.45 (21)
C5—C4—HC4123.8 (6)122.4 (7)122.01 (24)
C4—C5—HC5118.6 (6)121.2 (6)121.48 (25)
C6—C5—HC5123.1 (6)120.6 (6)120.24 (25)
C5—C6—HC6121.9 (6)123.9 (7)120.36 (24)
N1—C6—HC6114.5 (6)112.3 (6)116.54 (21)
C7—N2—HN2A121.6 (7)120.1 (7)121.25 (21)
C7—N2—HN2B117.2 (6)122.5 (6)118.45 (21)
 
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