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The title racemic compound, [Cu(C12H11NO5)(C4H6N2)], adopts a square-planar copper(II) coordination mode with the tridentate N-salicylidenglutamato Schiff base dianion and the 1-methylimidazole ligand. Dimers of centrosymmetrically related molecules are formed. The theoretical investigation of the electronic structure of the title compound by the B3LYP method is presented.
Supporting information
CCDC reference: 227771
Key indicators
- Single-crystal X-ray study
- T = 183 K
- Mean (C-C) = 0.003 Å
- R factor = 0.041
- wR factor = 0.144
- Data-to-parameter ratio = 24.4
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.07 Ratio
| Author Response: The methyl hydrogens on a long tail are indeed less localized
than the "core" hydrogens.
|
Alert level C
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) ..... 10 Ang.
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) ..... 10 Ang.
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.51 Ratio
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3
O2 -CU1 -O1 -C7 -35.60 1.20 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 4
O1 -CU1 -O2 -C12 44.00 1.20 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8
N2 -CU1 -N1 -C1 152.50 0.50 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 11
N2 -CU1 -N1 -C8 -20.60 0.60 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 14
N1 -CU1 -N2 -C15 38.80 0.70 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 17
N1 -CU1 -N2 -C13 -141.50 0.50 1.555 1.555 1.555 1.555
1 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
9 ALERT level C = Check and explain
0 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
1 ALERT type 3 Indicator that the structure quality may be low
8 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Siemens, 1995); cell refinement: SAINT (Siemens, 1995); data reduction: SAINT & SADABS (Sheldrick, 2002); program(s) used to solve structure: SHELXTL (Bruker, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: DIAMOND (Brandenburg, 2000); software used to prepare material for publication: SHELXTL.
(1-Methylimidazole)(
N-salicylidene-rac-glutamato)copper(II)
top
Crystal data top
[Cu(C12H11NO5)(C4H6N2)] | F(000) = 812 |
Mr = 394.87 | Dx = 1.593 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 7529 reflections |
a = 7.9294 (1) Å | θ = 2.2–32.9° |
b = 11.3305 (1) Å | µ = 1.36 mm−1 |
c = 18.5387 (1) Å | T = 183 K |
β = 98.707 (1)° | Prism, blue |
V = 1646.40 (3) Å3 | 0.20 × 0.20 × 0.06 mm |
Z = 4 | |
Data collection top
Bruker CCD area detector diffractometer | 5922 independent reflections |
Radiation source: fine-focus sealed tube | 4602 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.041 |
ω scans | θmax = 32.9°, θmin = 2.2° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2002) | h = −12→12 |
Tmin = 0.773, Tmax = 0.923 | k = −16→17 |
28068 measured reflections | l = −27→27 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.144 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
5922 reflections | (Δ/σ)max < 0.001 |
243 parameters | Δρmax = 1.22 e Å−3 |
6 restraints | Δρmin = −0.92 e Å−3 |
Special details top
Experimental. Data were collected at low temperature using a Siemens SMART CCD
diffractometer equiped with a LT-2 device. A full sphere of reciprocal space
was scanned by 0.3° steps in ω with a crystal–to–detector distance of 3.97 cm, 25 s per frame. Preliminary orientation matrix was obtained from the first
100 frames using SMART (Siemens, 1995). The collected frames were
integrated using the preliminary orientation matrix which was updated every
100 frames. Final cell parameters were obtained by refinement on the position
of 7529 reflections with I>10σ(I) after integration of all the frames data
using SAINT (Siemens, 1995). |
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 | x | y | z | Uiso*/Ueq | |
Cu1 | 0.85341 (3) | 0.12032 (2) | 0.041895 (12) | 0.02174 (9) | |
O1 | 0.78453 (19) | 0.00034 (13) | −0.02917 (8) | 0.0277 (3) | |
O2 | 0.9120 (2) | 0.24321 (12) | 0.11708 (8) | 0.0262 (3) | |
O3 | 0.8866 (2) | 0.28977 (14) | 0.23194 (9) | 0.0326 (3) | |
O4 | 1.2024 (3) | −0.1439 (2) | 0.28776 (15) | 0.0657 (7) | |
O5 | 1.4020 (2) | −0.03617 (14) | 0.24605 (9) | 0.0339 (3) | |
H5 | 1.4616 | −0.0968 | 0.2568 | 0.045 (9)* | |
N1 | 0.7779 (2) | 0.03554 (14) | 0.12081 (9) | 0.0218 (3) | |
N2 | 0.9296 (2) | 0.22374 (14) | −0.03125 (9) | 0.0233 (3) | |
N3 | 1.0603 (2) | 0.36462 (15) | −0.08194 (11) | 0.0281 (4) | |
C1 | 0.6900 (3) | −0.06051 (17) | 0.11472 (11) | 0.0238 (4) | |
H1 | 0.6540 | −0.0909 | 0.1577 | 0.041 (8)* | |
C2 | 0.6421 (2) | −0.12541 (16) | 0.04827 (11) | 0.0225 (4) | |
C3 | 0.5392 (3) | −0.22632 (19) | 0.05237 (13) | 0.0297 (4) | |
H3 | 0.5074 | −0.2477 | 0.0980 | 0.046 (8)* | |
C4 | 0.4841 (3) | −0.2940 (2) | −0.00784 (14) | 0.0338 (5) | |
H4 | 0.4148 | −0.3614 | −0.0042 | 0.068 (12)* | |
C5 | 0.5318 (3) | −0.26197 (19) | −0.07458 (13) | 0.0304 (4) | |
H5A | 0.4950 | −0.3086 | −0.1166 | 0.042 (8)* | |
C6 | 0.6309 (3) | −0.1643 (2) | −0.08050 (12) | 0.0287 (4) | |
H6 | 0.6612 | −0.1449 | −0.1267 | 0.052 (9)* | |
C7 | 0.6894 (2) | −0.09160 (17) | −0.01983 (11) | 0.0223 (3) | |
C8 | 0.8097 (3) | 0.09478 (18) | 0.19207 (11) | 0.0238 (4) | |
H8 | 0.7007 | 0.0993 | 0.2129 | 0.033 (7)* | |
C9 | 0.9443 (3) | 0.02901 (19) | 0.24587 (11) | 0.0269 (4) | |
H9A | 0.9485 | 0.0636 | 0.2952 | 0.039 (8)* | |
H9B | 0.9106 | −0.0549 | 0.2484 | 0.035 (7)* | |
C10 | 1.1210 (3) | 0.03620 (18) | 0.22315 (11) | 0.0266 (4) | |
H10A | 1.1092 | 0.0277 | 0.1695 | 0.014 (5)* | |
H10B | 1.1693 | 0.1154 | 0.2359 | 0.027 (7)* | |
C11 | 1.2444 (3) | −0.0559 (2) | 0.25814 (12) | 0.0315 (4) | |
C12 | 0.8724 (2) | 0.21985 (18) | 0.17953 (11) | 0.0247 (4) | |
C13 | 0.8828 (3) | 0.2172 (2) | −0.10574 (12) | 0.0302 (4) | |
H13 | 0.8060 | 0.1612 | −0.1307 | 0.043 (8)* | |
C14 | 0.9641 (3) | 0.3038 (2) | −0.13796 (12) | 0.0334 (5) | |
H14 | 0.9561 | 0.3192 | −0.1887 | 0.042 (8)* | |
C15 | 1.0372 (2) | 0.31413 (17) | −0.01938 (11) | 0.0250 (4) | |
H15 | 1.0905 | 0.3393 | 0.0275 | 0.022 (6)* | |
C16 | 1.1693 (3) | 0.4671 (2) | −0.08974 (17) | 0.0425 (6) | |
H16A | 1.0981 | 0.5341 | −0.1089 | 0.085 (8)* | |
H16B | 1.2490 | 0.4478 | −0.1236 | 0.085 (8)* | |
H16C | 1.2335 | 0.4877 | −0.0420 | 0.085 (8)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.02773 (14) | 0.01699 (13) | 0.02019 (13) | −0.00594 (8) | 0.00267 (9) | 0.00101 (8) |
O1 | 0.0362 (8) | 0.0236 (7) | 0.0237 (6) | −0.0115 (6) | 0.0057 (6) | −0.0002 (5) |
O2 | 0.0358 (8) | 0.0182 (6) | 0.0239 (6) | −0.0050 (5) | 0.0024 (5) | −0.0008 (5) |
O3 | 0.0371 (8) | 0.0303 (8) | 0.0314 (8) | −0.0072 (6) | 0.0087 (6) | −0.0125 (6) |
O4 | 0.0493 (12) | 0.0733 (15) | 0.0784 (16) | 0.0149 (11) | 0.0220 (11) | 0.0529 (13) |
O5 | 0.0312 (8) | 0.0280 (8) | 0.0431 (9) | 0.0052 (6) | 0.0070 (7) | 0.0071 (7) |
N1 | 0.0248 (7) | 0.0182 (7) | 0.0227 (7) | −0.0032 (6) | 0.0041 (6) | −0.0011 (6) |
N2 | 0.0268 (8) | 0.0183 (7) | 0.0252 (8) | −0.0022 (6) | 0.0050 (6) | 0.0024 (6) |
N3 | 0.0286 (8) | 0.0191 (8) | 0.0384 (10) | −0.0024 (6) | 0.0107 (7) | 0.0037 (7) |
C1 | 0.0271 (9) | 0.0203 (8) | 0.0255 (9) | −0.0021 (7) | 0.0087 (7) | 0.0018 (7) |
C2 | 0.0221 (8) | 0.0178 (8) | 0.0283 (9) | −0.0021 (6) | 0.0058 (7) | −0.0022 (7) |
C3 | 0.0321 (10) | 0.0240 (9) | 0.0349 (11) | −0.0085 (8) | 0.0113 (8) | −0.0012 (8) |
C4 | 0.0296 (10) | 0.0262 (10) | 0.0469 (13) | −0.0117 (8) | 0.0101 (9) | −0.0067 (9) |
C5 | 0.0262 (9) | 0.0266 (10) | 0.0373 (11) | −0.0049 (7) | 0.0017 (8) | −0.0088 (8) |
C6 | 0.0292 (10) | 0.0286 (10) | 0.0281 (10) | −0.0047 (8) | 0.0041 (8) | −0.0034 (8) |
C7 | 0.0212 (8) | 0.0194 (8) | 0.0258 (9) | −0.0025 (6) | 0.0023 (7) | −0.0002 (7) |
C8 | 0.0247 (9) | 0.0241 (9) | 0.0235 (9) | −0.0034 (7) | 0.0067 (7) | −0.0027 (7) |
C9 | 0.0288 (9) | 0.0312 (10) | 0.0209 (8) | −0.0018 (8) | 0.0049 (7) | 0.0044 (7) |
C10 | 0.0287 (9) | 0.0256 (9) | 0.0259 (9) | 0.0000 (7) | 0.0050 (7) | 0.0035 (7) |
C11 | 0.0350 (11) | 0.0323 (11) | 0.0273 (10) | 0.0028 (9) | 0.0054 (8) | 0.0081 (8) |
C12 | 0.0235 (9) | 0.0213 (9) | 0.0295 (9) | −0.0015 (7) | 0.0043 (7) | −0.0036 (7) |
C13 | 0.0372 (11) | 0.0271 (10) | 0.0258 (9) | −0.0056 (8) | 0.0035 (8) | 0.0026 (8) |
C14 | 0.0425 (12) | 0.0298 (11) | 0.0285 (10) | −0.0024 (9) | 0.0077 (9) | 0.0062 (8) |
C15 | 0.0246 (9) | 0.0191 (8) | 0.0316 (10) | −0.0013 (7) | 0.0055 (7) | 0.0010 (7) |
C16 | 0.0419 (13) | 0.0276 (11) | 0.0615 (16) | −0.0097 (9) | 0.0194 (12) | 0.0079 (11) |
Geometric parameters (Å, º) top
Cu1—O1 | 1.9142 (15) | C4—C5 | 1.395 (3) |
Cu1—N1 | 1.9199 (16) | C4—H4 | 0.9500 |
Cu1—N2 | 1.9559 (16) | C5—C6 | 1.371 (3) |
Cu1—O2 | 1.9752 (14) | C5—H5A | 0.9500 |
O1—C7 | 1.313 (2) | C6—C7 | 1.415 (3) |
O2—C12 | 1.272 (2) | C6—H6 | 0.9500 |
O3—C12 | 1.245 (3) | C8—C12 | 1.531 (3) |
O4—C11 | 1.210 (3) | C8—C9 | 1.538 (3) |
O5—C11 | 1.322 (3) | C8—H8 | 1.0000 |
O5—H5 | 0.8400 | C9—C10 | 1.525 (3) |
N1—C1 | 1.288 (2) | C9—H9A | 0.9900 |
N1—C8 | 1.469 (2) | C9—H9B | 0.9900 |
N2—C15 | 1.330 (2) | C10—C11 | 1.508 (3) |
N2—C13 | 1.377 (3) | C10—H10A | 0.9900 |
N3—C15 | 1.330 (3) | C10—H10B | 0.9900 |
N3—C14 | 1.376 (3) | C13—C14 | 1.361 (3) |
N3—C16 | 1.468 (3) | C13—H13 | 0.9500 |
C1—C2 | 1.436 (3) | C14—H14 | 0.9500 |
C1—H1 | 0.9500 | C15—H15 | 0.9500 |
C2—C3 | 1.414 (3) | C16—H16A | 0.9800 |
C2—C7 | 1.423 (3) | C16—H16B | 0.9800 |
C3—C4 | 1.370 (3) | C16—H16C | 0.9800 |
C3—H3 | 0.9500 | | |
| | | |
O1—Cu1—N1 | 94.58 (6) | N1—C8—C12 | 107.56 (16) |
O1—Cu1—N2 | 91.96 (7) | N1—C8—C9 | 111.67 (16) |
N1—Cu1—N2 | 173.09 (7) | C12—C8—C9 | 109.73 (16) |
O1—Cu1—O2 | 176.80 (6) | N1—C8—H8 | 109.3 |
N1—Cu1—O2 | 83.23 (6) | C12—C8—H8 | 109.3 |
N2—Cu1—O2 | 90.15 (6) | C9—C8—H8 | 109.3 |
C7—O1—Cu1 | 125.63 (13) | C10—C9—C8 | 111.79 (16) |
C12—O2—Cu1 | 115.56 (13) | C10—C9—H9A | 109.3 |
C11—O5—H5 | 109.5 | C8—C9—H9A | 109.3 |
C1—N1—C8 | 118.79 (16) | C10—C9—H9B | 109.3 |
C1—N1—Cu1 | 125.65 (14) | C8—C9—H9B | 109.3 |
C8—N1—Cu1 | 115.20 (12) | H9A—C9—H9B | 107.9 |
C15—N2—C13 | 106.05 (17) | C11—C10—C9 | 114.05 (18) |
C15—N2—Cu1 | 127.20 (14) | C11—C10—H10A | 108.7 |
C13—N2—Cu1 | 126.75 (14) | C9—C10—H10A | 108.7 |
C15—N3—C14 | 108.01 (17) | C11—C10—H10B | 108.7 |
C15—N3—C16 | 125.9 (2) | C9—C10—H10B | 108.7 |
C14—N3—C16 | 126.1 (2) | H10A—C10—H10B | 107.6 |
N1—C1—C2 | 125.27 (18) | O4—C11—O5 | 123.2 (2) |
N1—C1—H1 | 117.4 | O4—C11—C10 | 124.1 (2) |
C2—C1—H1 | 117.4 | O5—C11—C10 | 112.28 (18) |
C3—C2—C7 | 119.84 (18) | O3—C12—O2 | 124.9 (2) |
C3—C2—C1 | 116.62 (19) | O3—C12—C8 | 117.61 (19) |
C7—C2—C1 | 123.52 (17) | O2—C12—C8 | 117.46 (17) |
C4—C3—C2 | 121.6 (2) | C14—C13—N2 | 109.11 (19) |
C4—C3—H3 | 119.2 | C14—C13—H13 | 125.4 |
C2—C3—H3 | 119.2 | N2—C13—H13 | 125.4 |
C3—C4—C5 | 118.78 (19) | C13—C14—N3 | 105.96 (19) |
C3—C4—H4 | 120.6 | C13—C14—H14 | 127.0 |
C5—C4—H4 | 120.6 | N3—C14—H14 | 127.0 |
C6—C5—C4 | 121.1 (2) | N2—C15—N3 | 110.86 (19) |
C6—C5—H5A | 119.5 | N2—C15—H15 | 124.6 |
C4—C5—H5A | 119.5 | N3—C15—H15 | 124.6 |
C5—C6—C7 | 122.0 (2) | N3—C16—H16A | 109.5 |
C5—C6—H6 | 119.0 | N3—C16—H16B | 109.5 |
C7—C6—H6 | 119.0 | H16A—C16—H16B | 109.5 |
O1—C7—C6 | 118.88 (18) | N3—C16—H16C | 109.5 |
O1—C7—C2 | 124.38 (18) | H16A—C16—H16C | 109.5 |
C6—C7—C2 | 116.73 (18) | H16B—C16—H16C | 109.5 |
| | | |
N1—Cu1—O1—C7 | 10.93 (17) | C5—C6—C7—C2 | 0.7 (3) |
N2—Cu1—O1—C7 | −166.82 (17) | C3—C2—C7—O1 | −179.9 (2) |
O2—Cu1—O1—C7 | −35.6 (12) | C1—C2—C7—O1 | 1.6 (3) |
O1—Cu1—O2—C12 | 44.0 (12) | C3—C2—C7—C6 | −1.0 (3) |
N1—Cu1—O2—C12 | −2.77 (15) | C1—C2—C7—C6 | −179.46 (19) |
N2—Cu1—O2—C12 | 175.25 (15) | C1—N1—C8—C12 | −165.03 (17) |
O1—Cu1—N1—C1 | −8.49 (18) | Cu1—N1—C8—C12 | 8.57 (19) |
N2—Cu1—N1—C1 | 152.5 (5) | C1—N1—C8—C9 | 74.5 (2) |
O2—Cu1—N1—C1 | 169.17 (18) | Cu1—N1—C8—C9 | −111.88 (15) |
O1—Cu1—N1—C8 | 178.42 (13) | N1—C8—C9—C10 | 68.1 (2) |
N2—Cu1—N1—C8 | −20.6 (6) | C12—C8—C9—C10 | −51.0 (2) |
O2—Cu1—N1—C8 | −3.92 (13) | C8—C9—C10—C11 | −161.46 (18) |
O1—Cu1—N2—C15 | −160.24 (17) | C9—C10—C11—O4 | 16.4 (4) |
N1—Cu1—N2—C15 | 38.8 (7) | C9—C10—C11—O5 | −170.42 (19) |
O2—Cu1—N2—C15 | 22.16 (18) | Cu1—O2—C12—O3 | −174.03 (17) |
O1—Cu1—N2—C13 | 19.53 (19) | Cu1—O2—C12—C8 | 8.7 (2) |
N1—Cu1—N2—C13 | −141.5 (5) | N1—C8—C12—O3 | 171.34 (18) |
O2—Cu1—N2—C13 | −158.06 (18) | C9—C8—C12—O3 | −67.0 (2) |
C8—N1—C1—C2 | 177.09 (19) | N1—C8—C12—O2 | −11.2 (2) |
Cu1—N1—C1—C2 | 4.2 (3) | C9—C8—C12—O2 | 110.5 (2) |
N1—C1—C2—C3 | −177.4 (2) | C15—N2—C13—C14 | 0.4 (3) |
N1—C1—C2—C7 | 1.1 (3) | Cu1—N2—C13—C14 | −179.45 (15) |
C7—C2—C3—C4 | 0.6 (3) | N2—C13—C14—N3 | −0.7 (3) |
C1—C2—C3—C4 | 179.2 (2) | C15—N3—C14—C13 | 0.7 (2) |
C2—C3—C4—C5 | 0.1 (4) | C16—N3—C14—C13 | −179.3 (2) |
C3—C4—C5—C6 | −0.4 (4) | C13—N2—C15—N3 | 0.1 (2) |
C4—C5—C6—C7 | 0.0 (3) | Cu1—N2—C15—N3 | 179.91 (13) |
Cu1—O1—C7—C6 | 171.85 (15) | C14—N3—C15—N2 | −0.5 (2) |
Cu1—O1—C7—C2 | −9.2 (3) | C16—N3—C15—N2 | 179.5 (2) |
C5—C6—C7—O1 | 179.73 (19) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H5···O3i | 0.84 | 1.75 | 2.580 (2) | 168 |
C1—H1···O3ii | 0.95 | 2.51 | 3.443 (2) | 166 |
C15—H15···O2 | 0.95 | 2.58 | 2.965 (2) | 105 |
C16—H16A···O2iii | 0.98 | 2.53 | 3.369 (3) | 144 |
Symmetry codes: (i) −x+5/2, y−1/2, −z+1/2; (ii) −x+3/2, y−1/2, −z+1/2; (iii) −x+2, −y+1, −z. |
Bond distances d(Cu–X) (Å) and Mulliken population analysis (|e|)
for Cu and neighbouring atoms (X). topAtom X | d(Cu1–X) | Mulliken charges | Overlap population |
Cu1 | | 0.481 | |
N1 | 1.9202 | -0.293 | 0.183 |
N2 | 1.9559 | -0.312 | 0.185 |
O1 | 1.9139 | -0.380 | 0.185 |
O2 | 1.9757 | -0.381 | 0.189 |
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