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The title nitro­gen-donor heterocyclic ligand, C25H22N4O2, contains a central (1,2,4-triazine) and three attached (two phenyl and a pyridine) rings, all of them having normal bond lengths and angles. The rings are not coplanar, but make dihedral angles with the central triazine ring of 35.96 (6) and 38.49 (8)° (phenyl groups) and 24.92 (3)° (pyridine).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807036926/bg2074sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807036926/bg2074Isup2.hkl
Contains datablock I

CCDC reference: 660250

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.064
  • wR factor = 0.207
  • Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT213_ALERT_2_B Atom O2 has ADP max/min Ratio ............. 4.30 prola PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.43 Ratio PLAT230_ALERT_2_B Hirshfeld Test Diff for O2 - C23 .. 11.26 su
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.657 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.66 e/A    PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.00 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O2 - C24 .. 5.55 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C24 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O2 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

1,2,4-Triazines are well known nitrogen-containing heterocyclic compounds which show interesting biological activities and pharmacological properties (Zhijian et al., 2003; Soudi et al., 2005). Some can be active as blood platelet aggregation inhibitors and others exhibit antiviral inhibitory activity, significant activity towards leukemia and ovarian cancer, and anti-HIV activity (Mashaly et al., 1999). Meanwhile, the 3,5,6-trisubstituted 1,2,4-triazines are a principal class of N-donor heterocyclic ligands (Eltayeb et al., 2006). This useful applications for the 1,2,4-triazine derivatives attracted our attention, and here we present a new 3,5,6-trisubstituted 1,2,4-triazine compound, 3-carbethoxy-5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine (I).

Fig. 1 shows a molecular diagram of (I). Bond distances in the central 1,2,4-triazine group are in good agreement with those found elsewhere (Jozsef et al., 1988). The rings in the structure are not coplanar, but subtend to the central triazine dihedral angles of 35.96 (6) and 38.49 (8)° (phenyl groups) and 24.92 (3)° (pyridine).

There are no significant H-bonds nor ππ contacts in the structure, the main stabilizing interactions being two very weak intermolecular C—H···π contacts with H···Cg distances of C10—H10···Cg (N2 C6)i: 2.93 Å; C18—H18···Cg (C9 C14)ii: 2.95 Å, (i): 2 - x, 2 - y, 2 - z; (ii): -1 + x, y, z.

Related literature top

For general background, see: Mashaly et al. (1999); Zhijian et al. (2003); Soudi et al. (2005); Eltayeb et al. (2006). For related literature, see: Jozsef et al. (1988).

Experimental top

0.01 mol quantities of 3-carboxhydrazide-5-carbethoxy-2, 6-Dimethylpyridine, benzil, and ammonium acetate were dissloved in 50 ml of glacial acetic acid. The reaction was refluxed for 4 h, and allowed to cool to room temperature. The reaction mixture was poured into crushed ice, then neutralized with ammonia solution (25%). The solid separated was filtered off, washed with water, dried and recrystallized from ethyl acetate afford pure product in a yield of 68% (m.p. 373 K–374 K). IR (ν, cm-1): 3413 (pyridine CH), 3058 (Ar CH), 1717 (C=O), 1496–1593 (C=C, C=N); 1H-NMR (500 MHz,CDCl3) δ 9.04 (s, 1H, pyridine CH), 7.37–7.68 (m, 10H, Ar CH), 4.41 (q, J=7.0 Hz, 2H, CH), 3.01 (s, 3H, pyridine CH), 2.93 (s, 3H, pyridine CH), 1.42 (t, J=7.0 Hz, 3H, CH); Element analysis, calculate for C25H22N4O2: C 73.15, H 5.40, N 13.65%; Found: C 73.31, H 5.39, N 13.49%. Single crystals suitable for X-ray analysis were obtained from ethyl acetate by slow evaporation at room temperature.

Refinement top

All H atoms were placed in calculated positions, with C—H = 0.93–0.97 Å, and included in the final cycles of refinement using a riding model, Uiso(H) = 1.2Ueq(C).

Structure description top

1,2,4-Triazines are well known nitrogen-containing heterocyclic compounds which show interesting biological activities and pharmacological properties (Zhijian et al., 2003; Soudi et al., 2005). Some can be active as blood platelet aggregation inhibitors and others exhibit antiviral inhibitory activity, significant activity towards leukemia and ovarian cancer, and anti-HIV activity (Mashaly et al., 1999). Meanwhile, the 3,5,6-trisubstituted 1,2,4-triazines are a principal class of N-donor heterocyclic ligands (Eltayeb et al., 2006). This useful applications for the 1,2,4-triazine derivatives attracted our attention, and here we present a new 3,5,6-trisubstituted 1,2,4-triazine compound, 3-carbethoxy-5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine (I).

Fig. 1 shows a molecular diagram of (I). Bond distances in the central 1,2,4-triazine group are in good agreement with those found elsewhere (Jozsef et al., 1988). The rings in the structure are not coplanar, but subtend to the central triazine dihedral angles of 35.96 (6) and 38.49 (8)° (phenyl groups) and 24.92 (3)° (pyridine).

There are no significant H-bonds nor ππ contacts in the structure, the main stabilizing interactions being two very weak intermolecular C—H···π contacts with H···Cg distances of C10—H10···Cg (N2 C6)i: 2.93 Å; C18—H18···Cg (C9 C14)ii: 2.95 Å, (i): 2 - x, 2 - y, 2 - z; (ii): -1 + x, y, z.

For general background, see: Mashaly et al. (1999); Zhijian et al. (2003); Soudi et al. (2005); Eltayeb et al. (2006). For related literature, see: Jozsef et al. (1988).

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. The molecular structure of the title molecule, with the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level.
[Figure 2] Fig. 2. The formation of the title compound.
Ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylnicotinate top
Crystal data top
C25H22N4O2F(000) = 864
Mr = 410.47Dx = 1.263 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 3681 reflections
a = 8.9520 (13) Åθ = 2.5–27.3°
b = 27.347 (4) ŵ = 0.08 mm1
c = 9.2555 (13) ÅT = 273 K
β = 107.626 (2)°Block, yellow
V = 2159.4 (5) Å30.30 × 0.20 × 0.20 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
3819 independent reflections
Radiation source: fine-focus sealed tube2899 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
φ and ω scansθmax = 25.1°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 108
Tmin = 0.97, Tmax = 0.98k = 3132
11100 measured reflectionsl = 1010
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.064Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.208H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.1109P)2 + 1.2017P]
where P = (Fo2 + 2Fc2)/3
3819 reflections(Δ/σ)max = 0.001
284 parametersΔρmax = 0.66 e Å3
1 restraintΔρmin = 0.34 e Å3
Crystal data top
C25H22N4O2V = 2159.4 (5) Å3
Mr = 410.47Z = 4
Monoclinic, P21/nMo Kα radiation
a = 8.9520 (13) ŵ = 0.08 mm1
b = 27.347 (4) ÅT = 273 K
c = 9.2555 (13) Å0.30 × 0.20 × 0.20 mm
β = 107.626 (2)°
Data collection top
Bruker SMART CCD area-detector
diffractometer
3819 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
2899 reflections with I > 2σ(I)
Tmin = 0.97, Tmax = 0.98Rint = 0.020
11100 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0641 restraint
wR(F2) = 0.208H-atom parameters constrained
S = 1.03Δρmax = 0.66 e Å3
3819 reflectionsΔρmin = 0.34 e Å3
284 parameters
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
C11.1163 (4)0.84669 (10)0.5849 (4)0.0622 (8)
C21.2772 (3)0.85283 (9)0.6130 (3)0.0563 (7)
C31.2660 (3)0.93299 (9)0.6957 (3)0.0457 (6)
C41.1032 (3)0.92964 (9)0.6701 (3)0.0455 (6)
C51.0320 (3)0.88554 (10)0.6165 (3)0.0597 (8)
H50.92500.88190.60140.072*
C61.0030 (3)0.97025 (9)0.6923 (3)0.0450 (6)
C70.8047 (3)1.03660 (9)0.7319 (3)0.0434 (6)
C80.9678 (3)1.04098 (8)0.8068 (3)0.0421 (6)
C91.0435 (3)1.08365 (8)0.8995 (3)0.0442 (6)
C101.1687 (3)1.07663 (10)1.0289 (3)0.0528 (7)
H101.20221.04511.05970.063*
C111.2443 (4)1.11606 (12)1.1128 (4)0.0687 (9)
H111.32641.11101.20120.082*
C121.1978 (4)1.16274 (12)1.0653 (5)0.0779 (10)
H121.24881.18941.12140.093*
C131.0758 (4)1.17022 (11)0.9348 (5)0.0758 (10)
H131.04631.20190.90190.091*
C140.9973 (3)1.13108 (10)0.8528 (4)0.0586 (7)
H140.91331.13640.76610.070*
C150.6798 (3)1.06761 (9)0.7592 (3)0.0434 (6)
C160.6864 (3)1.08346 (11)0.9026 (3)0.0568 (7)
H160.77361.07600.98420.068*
C170.5656 (4)1.11024 (12)0.9265 (4)0.0685 (9)
H170.57121.12051.02380.082*
C180.4363 (4)1.12181 (12)0.8058 (4)0.0667 (8)
H180.35501.14020.82130.080*
C190.4280 (3)1.10616 (11)0.6629 (4)0.0636 (8)
H190.34111.11410.58160.076*
C200.5471 (3)1.07877 (10)0.6384 (3)0.0527 (7)
H200.53911.06770.54140.063*
C211.3629 (3)0.97780 (10)0.7517 (4)0.0588 (7)
H21A1.38180.98100.85900.088*
H21B1.30781.00610.70130.088*
H21C1.46110.97500.73050.088*
C221.3846 (4)0.81431 (12)0.5858 (5)0.0842 (11)
H22A1.48910.82710.61030.126*
H22B1.34980.80470.48110.126*
H22C1.38360.78640.64850.126*
C231.0342 (5)0.80023 (13)0.5232 (6)0.1055 (16)
C240.8112 (11)0.7428 (3)0.5597 (12)0.232 (5)
H24A0.87840.71440.56880.279*
H24B0.75480.74230.63420.279*
C250.7089 (14)0.7541 (3)0.3971 (10)0.226 (4)
H25A0.64120.78120.39840.239*
H25B0.64670.72590.35550.239*
H25C0.77490.76210.33590.239*
N11.3472 (3)0.89480 (8)0.6680 (3)0.0533 (6)
N20.8542 (3)0.96875 (8)0.6040 (3)0.0604 (7)
N30.7536 (3)1.00124 (8)0.6299 (3)0.0588 (6)
N41.0635 (2)1.00556 (7)0.7928 (2)0.0453 (5)
O11.0835 (4)0.77057 (12)0.4538 (6)0.1622 (19)
O20.8981 (4)0.79630 (11)0.5471 (6)0.167 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0636 (18)0.0408 (15)0.073 (2)0.0006 (13)0.0062 (15)0.0113 (13)
C20.0665 (18)0.0415 (14)0.0588 (17)0.0069 (13)0.0156 (14)0.0015 (12)
C30.0518 (15)0.0410 (13)0.0435 (14)0.0006 (11)0.0132 (11)0.0013 (10)
C40.0478 (14)0.0390 (13)0.0455 (14)0.0002 (10)0.0078 (11)0.0029 (10)
C50.0500 (15)0.0463 (15)0.0738 (19)0.0004 (12)0.0050 (14)0.0090 (13)
C60.0450 (13)0.0394 (13)0.0460 (14)0.0016 (10)0.0068 (11)0.0030 (10)
C70.0440 (13)0.0400 (13)0.0429 (13)0.0003 (10)0.0081 (10)0.0024 (10)
C80.0433 (13)0.0376 (12)0.0437 (14)0.0007 (10)0.0109 (10)0.0025 (10)
C90.0426 (13)0.0394 (13)0.0524 (15)0.0036 (10)0.0172 (11)0.0051 (11)
C100.0489 (15)0.0496 (15)0.0566 (16)0.0051 (12)0.0110 (12)0.0062 (12)
C110.0586 (18)0.073 (2)0.070 (2)0.0156 (15)0.0137 (15)0.0237 (16)
C120.072 (2)0.058 (2)0.106 (3)0.0209 (16)0.030 (2)0.0367 (19)
C130.072 (2)0.0389 (15)0.119 (3)0.0041 (14)0.033 (2)0.0110 (17)
C140.0559 (17)0.0409 (14)0.077 (2)0.0001 (12)0.0176 (14)0.0000 (13)
C150.0402 (13)0.0411 (13)0.0481 (14)0.0033 (10)0.0121 (11)0.0039 (10)
C160.0535 (16)0.0703 (18)0.0458 (15)0.0084 (13)0.0138 (12)0.0053 (13)
C170.069 (2)0.084 (2)0.0581 (18)0.0143 (16)0.0267 (16)0.0016 (16)
C180.0558 (18)0.071 (2)0.080 (2)0.0131 (15)0.0306 (16)0.0060 (16)
C190.0451 (15)0.0709 (19)0.070 (2)0.0093 (14)0.0094 (14)0.0069 (15)
C200.0475 (15)0.0558 (16)0.0511 (15)0.0001 (12)0.0096 (12)0.0001 (12)
C210.0529 (16)0.0486 (15)0.0764 (19)0.0070 (12)0.0220 (14)0.0073 (14)
C220.085 (2)0.0569 (19)0.116 (3)0.0132 (17)0.038 (2)0.0128 (19)
C230.084 (3)0.049 (2)0.158 (4)0.0046 (19)0.001 (3)0.039 (2)
C240.106 (8)0.109 (5)0.133 (14)0.017 (5)0.010 (8)0.064 (7)
C250.128 (13)0.102 (6)0.126 (10)0.022 (7)0.047 (9)0.051 (6)
N10.0554 (13)0.0464 (12)0.0588 (14)0.0037 (10)0.0181 (11)0.0023 (10)
N20.0529 (13)0.0544 (13)0.0614 (15)0.0071 (11)0.0012 (11)0.0152 (11)
N30.0496 (13)0.0539 (13)0.0628 (15)0.0059 (10)0.0017 (11)0.0124 (11)
N40.0437 (11)0.0388 (11)0.0501 (12)0.0009 (9)0.0094 (9)0.0046 (9)
O10.115 (3)0.086 (2)0.262 (5)0.0002 (18)0.021 (3)0.099 (3)
O20.098 (2)0.081 (2)0.116 (6)0.0437 (18)0.052 (3)0.086 (3)
Geometric parameters (Å, º) top
C1—C51.385 (4)C14—H140.9300
C1—C21.394 (4)C15—C161.380 (4)
C1—C231.492 (4)C15—C201.397 (4)
C2—N11.332 (3)C16—C171.378 (4)
C2—C221.498 (4)C16—H160.9300
C3—N11.341 (3)C17—C181.381 (4)
C3—C41.407 (4)C17—H170.9300
C3—C211.500 (4)C18—C191.370 (5)
C4—C51.384 (4)C18—H180.9300
C4—C61.481 (3)C19—C201.376 (4)
C5—H50.9300C19—H190.9300
C6—N41.336 (3)C20—H200.9300
C6—N21.335 (3)C21—H21A0.9600
C7—N31.331 (3)C21—H21B0.9600
C7—C81.419 (3)C21—H21C0.9600
C7—C151.485 (3)C22—H22A0.9600
C8—N41.325 (3)C22—H22B0.9600
C8—C91.485 (3)C22—H22C0.9600
C9—C101.384 (4)C23—O11.199 (5)
C9—C141.390 (4)C23—O21.307 (6)
C10—C111.380 (4)C24—C251.538 (11)
C10—H100.9300C24—O21.678 (9)
C11—C121.373 (5)C24—H24A0.9700
C11—H110.9300C24—H24B0.9700
C12—C131.376 (5)C25—H25A0.9600
C12—H120.9300C25—H25B0.9600
C13—C141.375 (4)C25—H25C0.9600
C13—H130.9300N2—N31.338 (3)
C5—C1—C2117.8 (3)C17—C16—H16119.5
C5—C1—C23119.8 (3)C15—C16—H16119.5
C2—C1—C23122.4 (3)C16—C17—C18119.9 (3)
N1—C2—C1121.0 (2)C16—C17—H17120.1
N1—C2—C22114.7 (3)C18—C17—H17120.1
C1—C2—C22124.3 (3)C19—C18—C17119.8 (3)
N1—C3—C4120.7 (2)C19—C18—H18120.1
N1—C3—C21114.3 (2)C17—C18—H18120.1
C4—C3—C21124.9 (2)C18—C19—C20120.7 (3)
C5—C4—C3117.3 (2)C18—C19—H19119.7
C5—C4—C6118.0 (2)C20—C19—H19119.7
C3—C4—C6124.6 (2)C19—C20—C15120.0 (3)
C4—C5—C1121.5 (3)C19—C20—H20120.0
C4—C5—H5119.3C15—C20—H20120.0
C1—C5—H5119.3C3—C21—H21A109.5
N4—C6—N2124.5 (2)C3—C21—H21B109.5
N4—C6—C4120.2 (2)H21A—C21—H21B109.5
N2—C6—C4115.2 (2)C3—C21—H21C109.5
N3—C7—C8119.3 (2)H21A—C21—H21C109.5
N3—C7—C15114.9 (2)H21B—C21—H21C109.5
C8—C7—C15125.8 (2)C2—C22—H22A109.5
N4—C8—C7119.4 (2)C2—C22—H22B109.5
N4—C8—C9115.8 (2)H22A—C22—H22B109.5
C7—C8—C9124.8 (2)C2—C22—H22C109.5
C10—C9—C14119.0 (2)H22A—C22—H22C109.5
C10—C9—C8120.0 (2)H22B—C22—H22C109.5
C14—C9—C8120.9 (2)O1—C23—O2123.2 (4)
C11—C10—C9120.6 (3)O1—C23—C1124.2 (5)
C11—C10—H10119.7O2—C23—C1112.5 (3)
C9—C10—H10119.7C25—C24—O284.7 (6)
C12—C11—C10119.8 (3)C25—C24—H24A114.5
C12—C11—H11120.1O2—C24—H24A114.5
C10—C11—H11120.1C25—C24—H24B114.5
C11—C12—C13120.1 (3)O2—C24—H24B114.5
C11—C12—H12119.9H24A—C24—H24B111.6
C13—C12—H12119.9C24—C25—H25A109.5
C12—C13—C14120.4 (3)C24—C25—H25B109.5
C12—C13—H13119.8H25A—C25—H25B109.5
C14—C13—H13119.8C24—C25—H25C109.5
C13—C14—C9120.0 (3)H25A—C25—H25C109.5
C13—C14—H14120.0H25B—C25—H25C109.5
C9—C14—H14120.0C2—N1—C3121.6 (2)
C16—C15—C20118.7 (2)C6—N2—N3118.1 (2)
C16—C15—C7121.9 (2)C7—N3—N2120.3 (2)
C20—C15—C7119.4 (2)C8—N4—C6117.3 (2)
C17—C16—C15120.9 (3)C23—O2—C24124.0 (4)

Experimental details

Crystal data
Chemical formulaC25H22N4O2
Mr410.47
Crystal system, space groupMonoclinic, P21/n
Temperature (K)273
a, b, c (Å)8.9520 (13), 27.347 (4), 9.2555 (13)
β (°) 107.626 (2)
V3)2159.4 (5)
Z4
Radiation typeMo Kα
µ (mm1)0.08
Crystal size (mm)0.30 × 0.20 × 0.20
Data collection
DiffractometerBruker SMART CCD area-detector
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.97, 0.98
No. of measured, independent and
observed [I > 2σ(I)] reflections
11100, 3819, 2899
Rint0.020
(sin θ/λ)max1)0.596
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.064, 0.208, 1.03
No. of reflections3819
No. of parameters284
No. of restraints1
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.66, 0.34

Computer programs: SMART (Bruker, 2000), SAINT (Bruker, 2000), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 2000), SHELXTL.

 

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