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Three new manganese(II), lead(II) and cadmium(II) coordination complexes have been prepared by reaction of N-(1H-tetrazol-5-yl)cinnamamide (HNTCA) with divalent metal salts (MnCl2, PbCl2 and CdCl2) in a mixed-solvent system, affording mononuclear to trinuclear structures namely, bis(methanol-κO)bis[5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido-κ2N1,O]manganese(II), [Mn(C10H8N5O)2(CH3OH)2], (1), bis[μ-5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido]-κ3N1,O:N2;κ3N2:N1,O-bis{aqua[5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido-κ2N1,O]lead(II)}, [Pb2(C10H8N5O)4(H2O)2], (2), and hexakis[μ2-5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido-κ3N1,O:N2]tricadmium(II), [Cd3(C10H8N5O)6], (3). The structures of these three compounds reveal that the nature of the metal ions and the side groups of the organic building blocks have a significant effect on the structures of the coordination compounds formed. Intermolecular hydrogen bonds link the molecules into two-dimensional [complex (1)] and three-dimensional hydrogen-bonded networks. Complexes (2) and (3) show significant fluorescence, while complex (1) displays no fluorescence.
Supporting information
CCDC references: 1812400; 1812399; 1812398
For all structures, data collection: CrystalClear (Rigaku, 2002); cell refinement: CrystalClear (Rigaku, 2002); data reduction: CrystalClear (Rigaku, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 2004); software used to prepare material for publication: publCIF (Westrip, 2010).
Bis(methanol-
κO)bis[5-(3-phenylprop-2-enamido)-1
H-1,2,3,4-tetrazol-1-ido-
κ2N1,
O]manganese(II) (complex1)
top
Crystal data top
[Mn(C10H8N5O)2(CH4O)2] | Z = 1 |
Mr = 547.45 | F(000) = 283 |
Triclinic, P1 | Dx = 1.482 Mg m−3 |
a = 5.9328 (12) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.245 (2) Å | Cell parameters from 5174 reflections |
c = 10.853 (2) Å | θ = 3.6–27.5° |
α = 105.33 (3)° | µ = 0.59 mm−1 |
β = 103.20 (3)° | T = 293 K |
γ = 94.00 (3)° | Block, colourless |
V = 613.4 (2) Å3 | 0.26 × 0.15 × 0.08 mm |
Data collection top
Rigaku Saturn 724 CCD area-detector diffractometer | 1985 reflections with I > 2σ(I) |
ω scan | Rint = 0.040 |
Absorption correction: multi-scan (RAPID-AUTO; Rigaku, 1998) | θmax = 25.4°, θmin = 3.6° |
Tmin = 0.884, Tmax = 1.000 | h = −7→7 |
4428 measured reflections | k = −12→12 |
2204 independent reflections | l = −10→13 |
Refinement top
Refinement on F2 | 1 restraint |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.055 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.115 | w = 1/[σ2(Fo2) + (0.0283P)2 + 0.7141P] where P = (Fo2 + 2Fc2)/3 |
S = 1.09 | (Δ/σ)max < 0.001 |
2204 reflections | Δρmax = 0.25 e Å−3 |
172 parameters | Δρmin = −0.35 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Mn1 | 1.0000 | 0.5000 | 0.5000 | 0.0332 (2) | |
O1 | 0.8453 (4) | 0.4037 (2) | 0.6214 (2) | 0.0391 (6) | |
O2 | 0.6896 (4) | 0.3986 (2) | 0.3315 (2) | 0.0436 (6) | |
H2A | 0.572 (4) | 0.369 (4) | 0.351 (4) | 0.065* | |
N1 | 1.3099 (5) | 0.2705 (3) | 0.3871 (3) | 0.0400 (7) | |
N3 | 1.1742 (5) | 0.0904 (3) | 0.4302 (3) | 0.0413 (7) | |
N4 | 1.1535 (4) | 0.3104 (2) | 0.4585 (3) | 0.0333 (6) | |
N5 | 0.9138 (5) | 0.1828 (2) | 0.5528 (3) | 0.0366 (6) | |
H12 | 0.8723 | 0.1013 | 0.5541 | 0.044* | |
N2 | 1.3223 (5) | 0.1407 (3) | 0.3703 (3) | 0.0441 (7) | |
C11 | 0.7089 (8) | 0.3000 (4) | 0.2171 (4) | 0.0634 (11) | |
H11A | 0.5570 | 0.2690 | 0.1568 | 0.076* | |
H11B | 0.8102 | 0.3400 | 0.1755 | 0.076* | |
H11C | 0.7725 | 0.2240 | 0.2413 | 0.076* | |
C1 | 1.0766 (5) | 0.1965 (3) | 0.4818 (3) | 0.0315 (7) | |
C4 | 0.5350 (6) | 0.3112 (3) | 0.7578 (3) | 0.0376 (8) | |
H4 | 0.5434 | 0.4019 | 0.7567 | 0.045* | |
C5 | 0.3852 (6) | 0.2679 (3) | 0.8341 (3) | 0.0383 (8) | |
C2 | 0.8115 (5) | 0.2815 (3) | 0.6190 (3) | 0.0340 (7) | |
C9 | 0.1333 (7) | 0.3244 (5) | 0.9799 (4) | 0.0642 (12) | |
H9 | 0.0584 | 0.3891 | 1.0270 | 0.077* | |
C3 | 0.6586 (6) | 0.2326 (3) | 0.6907 (3) | 0.0376 (8) | |
H3 | 0.6483 | 0.1410 | 0.6887 | 0.045* | |
C10 | 0.2713 (6) | 0.3610 (4) | 0.9041 (4) | 0.0504 (9) | |
H10 | 0.2872 | 0.4508 | 0.9006 | 0.061* | |
C6 | 0.3548 (8) | 0.1346 (4) | 0.8402 (5) | 0.0691 (13) | |
H6 | 0.4292 | 0.0691 | 0.7935 | 0.083* | |
C7 | 0.2163 (10) | 0.0986 (4) | 0.9142 (5) | 0.0931 (19) | |
H7 | 0.1956 | 0.0084 | 0.9162 | 0.112* | |
C8 | 0.1081 (9) | 0.1933 (5) | 0.9850 (5) | 0.0777 (14) | |
H8 | 0.0173 | 0.1682 | 1.0367 | 0.093* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.0368 (4) | 0.0212 (3) | 0.0495 (5) | 0.0046 (3) | 0.0210 (3) | 0.0151 (3) |
O1 | 0.0506 (14) | 0.0243 (11) | 0.0535 (14) | 0.0065 (10) | 0.0287 (12) | 0.0165 (10) |
O2 | 0.0384 (13) | 0.0415 (13) | 0.0548 (15) | 0.0012 (11) | 0.0235 (12) | 0.0117 (12) |
N1 | 0.0401 (16) | 0.0306 (14) | 0.0604 (19) | 0.0084 (12) | 0.0289 (14) | 0.0169 (13) |
N3 | 0.0446 (16) | 0.0258 (13) | 0.0634 (19) | 0.0066 (12) | 0.0309 (15) | 0.0148 (13) |
N4 | 0.0345 (14) | 0.0228 (13) | 0.0522 (17) | 0.0065 (11) | 0.0228 (13) | 0.0161 (12) |
N5 | 0.0405 (15) | 0.0238 (13) | 0.0553 (17) | 0.0049 (11) | 0.0258 (14) | 0.0160 (12) |
N2 | 0.0473 (17) | 0.0309 (15) | 0.067 (2) | 0.0095 (13) | 0.0340 (16) | 0.0186 (14) |
C11 | 0.067 (3) | 0.071 (3) | 0.053 (2) | 0.011 (2) | 0.024 (2) | 0.010 (2) |
C1 | 0.0304 (16) | 0.0237 (15) | 0.0434 (18) | 0.0042 (12) | 0.0136 (14) | 0.0114 (14) |
C4 | 0.0429 (19) | 0.0311 (16) | 0.0428 (19) | 0.0034 (14) | 0.0156 (16) | 0.0139 (15) |
C5 | 0.0394 (18) | 0.0390 (18) | 0.0395 (18) | 0.0020 (15) | 0.0174 (15) | 0.0109 (15) |
C2 | 0.0357 (17) | 0.0287 (16) | 0.0426 (18) | 0.0051 (13) | 0.0147 (15) | 0.0144 (14) |
C9 | 0.061 (3) | 0.068 (3) | 0.079 (3) | 0.017 (2) | 0.045 (2) | 0.023 (2) |
C3 | 0.0450 (19) | 0.0267 (16) | 0.049 (2) | 0.0023 (14) | 0.0232 (16) | 0.0145 (15) |
C10 | 0.052 (2) | 0.048 (2) | 0.064 (2) | 0.0132 (18) | 0.030 (2) | 0.0224 (19) |
C6 | 0.101 (3) | 0.039 (2) | 0.088 (3) | 0.007 (2) | 0.067 (3) | 0.018 (2) |
C7 | 0.147 (5) | 0.042 (2) | 0.122 (4) | −0.001 (3) | 0.102 (4) | 0.022 (3) |
C8 | 0.088 (3) | 0.075 (3) | 0.090 (3) | 0.002 (3) | 0.063 (3) | 0.025 (3) |
Geometric parameters (Å, º) top
Mn1—O1i | 2.160 (2) | C11—H11B | 0.9600 |
Mn1—O1 | 2.160 (2) | C11—H11C | 0.9600 |
Mn1—N4 | 2.185 (2) | C4—C3 | 1.317 (4) |
Mn1—N4i | 2.185 (2) | C4—C5 | 1.465 (4) |
Mn1—O2i | 2.237 (3) | C4—H4 | 0.9300 |
Mn1—O2 | 2.237 (3) | C5—C10 | 1.373 (5) |
O1—C2 | 1.247 (3) | C5—C6 | 1.386 (5) |
O2—C11 | 1.412 (4) | C2—C3 | 1.464 (4) |
O2—H2A | 0.837 (10) | C9—C8 | 1.358 (6) |
N1—N2 | 1.303 (4) | C9—C10 | 1.383 (5) |
N1—N4 | 1.358 (3) | C9—H9 | 0.9300 |
N3—C1 | 1.321 (4) | C3—H3 | 0.9300 |
N3—N2 | 1.354 (4) | C10—H10 | 0.9300 |
N4—C1 | 1.329 (4) | C6—C7 | 1.368 (5) |
N5—C2 | 1.344 (4) | C6—H6 | 0.9300 |
N5—C1 | 1.387 (4) | C7—C8 | 1.365 (6) |
N5—H12 | 0.8582 | C7—H7 | 0.9300 |
C11—H11A | 0.9600 | C8—H8 | 0.9300 |
| | | |
O1i—Mn1—O1 | 180.00 (7) | H11A—C11—H11C | 109.5 |
O1i—Mn1—N4 | 97.49 (8) | H11B—C11—H11C | 109.5 |
O1—Mn1—N4 | 82.51 (8) | N3—C1—N4 | 112.9 (3) |
O1i—Mn1—N4i | 82.51 (8) | N3—C1—N5 | 120.5 (3) |
O1—Mn1—N4i | 97.50 (8) | N4—C1—N5 | 126.6 (3) |
N4—Mn1—N4i | 180.0 | C3—C4—C5 | 125.5 (3) |
O1i—Mn1—O2i | 88.01 (9) | C3—C4—H4 | 117.2 |
O1—Mn1—O2i | 91.99 (9) | C5—C4—H4 | 117.2 |
N4—Mn1—O2i | 91.27 (10) | C10—C5—C6 | 117.6 (3) |
N4i—Mn1—O2i | 88.73 (10) | C10—C5—C4 | 120.1 (3) |
O1i—Mn1—O2 | 91.99 (9) | C6—C5—C4 | 122.3 (3) |
O1—Mn1—O2 | 88.01 (9) | O1—C2—N5 | 123.7 (3) |
N4—Mn1—O2 | 88.73 (10) | O1—C2—C3 | 122.7 (3) |
N4i—Mn1—O2 | 91.27 (10) | N5—C2—C3 | 113.6 (3) |
O2i—Mn1—O2 | 180.0 | C8—C9—C10 | 119.6 (4) |
C2—O1—Mn1 | 131.2 (2) | C8—C9—H9 | 120.2 |
C11—O2—Mn1 | 122.2 (2) | C10—C9—H9 | 120.2 |
C11—O2—H2A | 106 (3) | C4—C3—C2 | 123.6 (3) |
Mn1—O2—H2A | 116 (3) | C4—C3—H3 | 118.2 |
N2—N1—N4 | 109.8 (2) | C2—C3—H3 | 118.2 |
C1—N3—N2 | 104.4 (2) | C5—C10—C9 | 121.6 (4) |
C1—N4—N1 | 103.6 (2) | C5—C10—H10 | 119.2 |
C1—N4—Mn1 | 124.40 (19) | C9—C10—H10 | 119.2 |
N1—N4—Mn1 | 131.08 (18) | C7—C6—C5 | 120.6 (4) |
C2—N5—C1 | 127.9 (3) | C7—C6—H6 | 119.7 |
C2—N5—H12 | 116.0 | C5—C6—H6 | 119.7 |
C1—N5—H12 | 116.1 | C8—C7—C6 | 120.8 (4) |
N1—N2—N3 | 109.2 (2) | C8—C7—H7 | 119.6 |
O2—C11—H11A | 109.5 | C6—C7—H7 | 119.6 |
O2—C11—H11B | 109.5 | C9—C8—C7 | 119.8 (4) |
H11A—C11—H11B | 109.5 | C9—C8—H8 | 120.1 |
O2—C11—H11C | 109.5 | C7—C8—H8 | 120.1 |
| | | |
N2—N1—N4—C1 | 0.0 (4) | Mn1—O1—C2—C3 | −166.3 (2) |
N2—N1—N4—Mn1 | −169.3 (2) | C1—N5—C2—O1 | 2.7 (6) |
N4—N1—N2—N3 | 0.0 (4) | C1—N5—C2—C3 | −176.2 (3) |
C1—N3—N2—N1 | 0.0 (4) | C5—C4—C3—C2 | −178.1 (3) |
N2—N3—C1—N4 | 0.0 (4) | O1—C2—C3—C4 | 3.6 (6) |
N2—N3—C1—N5 | −179.5 (3) | N5—C2—C3—C4 | −177.4 (3) |
N1—N4—C1—N3 | 0.0 (4) | C6—C5—C10—C9 | 0.9 (6) |
Mn1—N4—C1—N3 | 170.3 (2) | C4—C5—C10—C9 | −178.3 (4) |
N1—N4—C1—N5 | 179.4 (3) | C8—C9—C10—C5 | −0.4 (7) |
Mn1—N4—C1—N5 | −10.3 (5) | C10—C5—C6—C7 | −0.2 (7) |
C2—N5—C1—N3 | 174.9 (3) | C4—C5—C6—C7 | 179.0 (5) |
C2—N5—C1—N4 | −4.5 (6) | C5—C6—C7—C8 | −1.0 (9) |
C3—C4—C5—C10 | 177.6 (4) | C10—C9—C8—C7 | −0.9 (8) |
C3—C4—C5—C6 | −1.6 (6) | C6—C7—C8—C9 | 1.5 (9) |
Mn1—O1—C2—N5 | 14.9 (5) | | |
Symmetry code: (i) −x+2, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N5—H12···N3ii | 0.86 | 2.02 | 2.873 (4) | 171 |
O2—H2A···N1iii | 0.84 (1) | 1.96 (1) | 2.790 (3) | 171 (4) |
Symmetry codes: (ii) −x+2, −y, −z+1; (iii) x−1, y, z. |
Bis[µ-5-(3-phenylprop-2-enamido)-1
H-1,2,3,4-tetrazol-1-ido]-
κ3N1,
O:
N2;
κ3N2:
N1,
O-bis{aqua[5-(3-phenylprop-2-enamido)-1
H-1,2,3,4-tetrazol-1-ido-
κ2N1,
O]lead(II)} (complex2)
top
Crystal data top
[Pb2(C10H8N5O)4(H2O)2] | F(000) = 1256 |
Mr = 1307.27 | Dx = 1.963 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 9.1343 (18) Å | Cell parameters from 7470 reflections |
b = 14.260 (3) Å | θ = 3.1–27.5° |
c = 16.985 (3) Å | µ = 7.67 mm−1 |
β = 91.30 (3)° | T = 293 K |
V = 2211.8 (7) Å3 | Block, colourless |
Z = 2 | 0.48 × 0.29 × 0.13 mm |
Data collection top
Rigaku Saturn 724 CCD area-detector diffractometer | 4822 reflections with I > 2σ(I) |
ω scan | Rint = 0.061 |
Absorption correction: multi-scan (RAPID-AUTO; Rigaku, 1998) | θmax = 27.5°, θmin = 3.1° |
Tmin = 0.539, Tmax = 1.000 | h = −11→11 |
17727 measured reflections | k = −18→16 |
5037 independent reflections | l = −22→16 |
Refinement top
Refinement on F2 | Hydrogen site location: mixed |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.033 | w = 1/[σ2(Fo2) + (0.0543P)2 + 2.2723P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.092 | (Δ/σ)max = 0.001 |
S = 1.00 | Δρmax = 1.10 e Å−3 |
5037 reflections | Δρmin = −1.37 e Å−3 |
308 parameters | Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0038 (3) |
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 | x | y | z | Uiso*/Ueq | |
Pb1 | 0.71402 (2) | 0.50955 (2) | 0.44660 (2) | 0.02711 (10) | |
O1 | 0.7515 (4) | 0.5156 (2) | 0.3026 (2) | 0.0420 (9) | |
O1W | 0.9865 (4) | 0.6047 (3) | 0.4396 (2) | 0.0579 (11) | |
H1A | 1.0211 | 0.6328 | 0.4794 | 0.087* | |
H1B | 1.0542 | 0.6067 | 0.4070 | 0.087* | |
O2 | 0.8764 (3) | 0.3725 (2) | 0.40959 (17) | 0.0327 (7) | |
N1 | 0.4830 (4) | 0.5613 (3) | 0.3708 (2) | 0.0316 (8) | |
N2 | 0.3480 (4) | 0.5708 (3) | 0.4024 (2) | 0.0354 (8) | |
N3 | 0.2611 (4) | 0.6123 (3) | 0.3518 (2) | 0.0387 (9) | |
N4 | 0.3330 (4) | 0.6315 (3) | 0.2854 (2) | 0.0384 (9) | |
N5 | 0.5750 (4) | 0.6051 (3) | 0.2433 (2) | 0.0318 (8) | |
H5 | 0.5542 | 0.6377 | 0.2019 | 0.038* | |
N6 | 0.5729 (4) | 0.3653 (3) | 0.4267 (2) | 0.0303 (7) | |
N7 | 0.4377 (4) | 0.3515 (3) | 0.4545 (2) | 0.0333 (8) | |
N8 | 0.3877 (4) | 0.2708 (3) | 0.4293 (2) | 0.0350 (8) | |
N9 | 0.4896 (4) | 0.2288 (3) | 0.3857 (2) | 0.0339 (8) | |
N10 | 0.7262 (4) | 0.2732 (3) | 0.3424 (2) | 0.0309 (8) | |
H10 | 0.7206 | 0.2328 | 0.3048 | 0.037* | |
C1 | 0.4674 (4) | 0.5993 (3) | 0.2993 (2) | 0.0284 (8) | |
C2 | 0.7077 (5) | 0.5654 (3) | 0.2468 (2) | 0.0315 (9) | |
C3 | 0.7973 (5) | 0.5855 (3) | 0.1780 (2) | 0.0357 (10) | |
H3 | 0.7571 | 0.6212 | 0.1371 | 0.043* | |
C4 | 0.9336 (5) | 0.5544 (3) | 0.1722 (3) | 0.0358 (10) | |
H4 | 0.9691 | 0.5173 | 0.2134 | 0.043* | |
C5 | 1.0346 (5) | 0.5724 (3) | 0.1075 (3) | 0.0342 (9) | |
C6 | 0.9951 (5) | 0.6281 (4) | 0.0435 (3) | 0.0446 (12) | |
H6 | 0.9032 | 0.6561 | 0.0408 | 0.054* | |
C7 | 1.0923 (7) | 0.6417 (5) | −0.0159 (3) | 0.0581 (15) | |
H7 | 1.0658 | 0.6795 | −0.0585 | 0.070* | |
C8 | 1.2292 (6) | 0.6002 (5) | −0.0133 (3) | 0.0582 (15) | |
H8 | 1.2934 | 0.6087 | −0.0544 | 0.070* | |
C9 | 1.2697 (6) | 0.5459 (6) | 0.0509 (4) | 0.0607 (17) | |
H9 | 1.3621 | 0.5186 | 0.0536 | 0.073* | |
C10 | 1.1735 (6) | 0.5324 (4) | 0.1107 (3) | 0.0472 (12) | |
H10A | 1.2015 | 0.4960 | 0.1539 | 0.057* | |
C11 | 0.6012 (4) | 0.2885 (3) | 0.3858 (2) | 0.0264 (8) | |
C12 | 0.8553 (4) | 0.3165 (3) | 0.3549 (2) | 0.0273 (8) | |
C13 | 0.9661 (5) | 0.2940 (3) | 0.2976 (3) | 0.0347 (9) | |
H13 | 0.9451 | 0.2493 | 0.2591 | 0.042* | |
C14 | 1.0966 (4) | 0.3355 (3) | 0.2987 (2) | 0.0321 (9) | |
H14 | 1.1173 | 0.3758 | 0.3405 | 0.039* | |
C15 | 1.2106 (4) | 0.3238 (3) | 0.2403 (2) | 0.0304 (9) | |
C16 | 1.1853 (5) | 0.2728 (3) | 0.1716 (3) | 0.0355 (10) | |
H16 | 1.0959 | 0.2428 | 0.1634 | 0.043* | |
C17 | 1.2921 (6) | 0.2663 (4) | 0.1150 (3) | 0.0430 (11) | |
H17 | 1.2736 | 0.2332 | 0.0686 | 0.052* | |
C18 | 1.4253 (6) | 0.3090 (4) | 0.1279 (3) | 0.0468 (12) | |
H18 | 1.4972 | 0.3046 | 0.0902 | 0.056* | |
C19 | 1.4532 (5) | 0.3581 (4) | 0.1963 (3) | 0.0466 (12) | |
H19 | 1.5449 | 0.3849 | 0.2054 | 0.056* | |
C20 | 1.3455 (5) | 0.3678 (3) | 0.2513 (3) | 0.0361 (10) | |
H20 | 1.3632 | 0.4039 | 0.2961 | 0.043* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pb1 | 0.02563 (12) | 0.03211 (13) | 0.02365 (12) | −0.00077 (5) | 0.00198 (7) | −0.00189 (5) |
O1 | 0.048 (2) | 0.053 (2) | 0.0256 (18) | 0.0187 (16) | 0.0060 (15) | 0.0089 (14) |
O1W | 0.0358 (18) | 0.098 (3) | 0.040 (2) | −0.019 (2) | 0.0012 (15) | −0.006 (2) |
O2 | 0.0288 (14) | 0.0403 (18) | 0.0288 (15) | 0.0031 (13) | −0.0014 (12) | −0.0084 (13) |
N1 | 0.0321 (18) | 0.038 (2) | 0.0243 (17) | −0.0011 (15) | 0.0019 (13) | 0.0035 (15) |
N2 | 0.0336 (18) | 0.045 (2) | 0.0278 (18) | −0.0023 (17) | 0.0041 (14) | 0.0064 (16) |
N3 | 0.0269 (17) | 0.056 (3) | 0.034 (2) | 0.0026 (17) | 0.0049 (15) | 0.0062 (18) |
N4 | 0.0323 (19) | 0.051 (3) | 0.031 (2) | 0.0035 (18) | 0.0004 (15) | 0.0100 (18) |
N5 | 0.0323 (18) | 0.036 (2) | 0.0276 (18) | 0.0037 (15) | 0.0012 (14) | 0.0089 (15) |
N6 | 0.0263 (16) | 0.0349 (19) | 0.0299 (18) | 0.0005 (14) | 0.0068 (13) | −0.0024 (15) |
N7 | 0.0298 (18) | 0.042 (2) | 0.0286 (18) | −0.0006 (16) | 0.0069 (14) | −0.0061 (16) |
N8 | 0.0302 (18) | 0.042 (2) | 0.0333 (19) | −0.0049 (16) | 0.0063 (15) | −0.0024 (16) |
N9 | 0.0312 (18) | 0.038 (2) | 0.0322 (19) | −0.0059 (16) | 0.0059 (15) | −0.0076 (16) |
N10 | 0.0276 (17) | 0.0346 (19) | 0.0306 (18) | 0.0012 (15) | 0.0039 (14) | −0.0101 (15) |
C1 | 0.031 (2) | 0.028 (2) | 0.026 (2) | 0.0008 (16) | −0.0027 (16) | 0.0023 (16) |
C2 | 0.032 (2) | 0.038 (2) | 0.025 (2) | 0.0036 (18) | 0.0022 (16) | 0.0035 (17) |
C3 | 0.040 (2) | 0.042 (3) | 0.025 (2) | 0.007 (2) | 0.0034 (17) | 0.0084 (18) |
C4 | 0.038 (2) | 0.042 (3) | 0.028 (2) | 0.004 (2) | 0.0034 (17) | 0.0052 (19) |
C5 | 0.032 (2) | 0.036 (2) | 0.035 (2) | −0.0004 (18) | 0.0033 (17) | −0.0034 (18) |
C6 | 0.040 (3) | 0.057 (3) | 0.036 (3) | 0.003 (2) | 0.006 (2) | 0.008 (2) |
C7 | 0.058 (3) | 0.075 (4) | 0.041 (3) | −0.005 (3) | 0.006 (2) | 0.015 (3) |
C8 | 0.052 (3) | 0.073 (4) | 0.051 (3) | −0.016 (3) | 0.020 (3) | −0.005 (3) |
C9 | 0.035 (3) | 0.065 (5) | 0.082 (5) | 0.003 (3) | 0.018 (3) | −0.002 (3) |
C10 | 0.042 (3) | 0.048 (3) | 0.052 (3) | 0.002 (2) | 0.002 (2) | 0.003 (3) |
C11 | 0.0237 (18) | 0.032 (2) | 0.0233 (19) | −0.0005 (16) | 0.0014 (15) | −0.0017 (16) |
C12 | 0.0278 (19) | 0.030 (2) | 0.0243 (19) | 0.0043 (16) | −0.0042 (15) | 0.0002 (16) |
C13 | 0.031 (2) | 0.037 (2) | 0.037 (2) | 0.0026 (18) | 0.0031 (17) | −0.0091 (19) |
C14 | 0.028 (2) | 0.039 (2) | 0.030 (2) | 0.0016 (17) | −0.0008 (16) | −0.0053 (18) |
C15 | 0.029 (2) | 0.033 (2) | 0.030 (2) | 0.0028 (17) | −0.0008 (16) | 0.0026 (17) |
C16 | 0.035 (2) | 0.042 (3) | 0.030 (2) | −0.0010 (19) | 0.0041 (18) | 0.0000 (19) |
C17 | 0.046 (3) | 0.046 (3) | 0.037 (3) | 0.001 (2) | 0.012 (2) | −0.005 (2) |
C18 | 0.040 (3) | 0.050 (3) | 0.051 (3) | 0.000 (2) | 0.016 (2) | 0.003 (2) |
C19 | 0.032 (2) | 0.051 (3) | 0.057 (3) | −0.008 (2) | 0.010 (2) | 0.008 (2) |
C20 | 0.036 (2) | 0.036 (2) | 0.037 (2) | −0.0013 (19) | −0.0038 (19) | 0.0012 (19) |
Geometric parameters (Å, º) top
Pb1—N6 | 2.447 (4) | C4—H4 | 0.9300 |
Pb1—O1 | 2.479 (4) | C5—C6 | 1.388 (7) |
Pb1—O2 | 2.541 (3) | C5—C10 | 1.391 (7) |
Pb1—N1 | 2.556 (4) | C6—C7 | 1.372 (7) |
O1—C2 | 1.242 (5) | C6—H6 | 0.9300 |
O1W—H1A | 0.8409 | C7—C8 | 1.383 (8) |
O1W—H1B | 0.8387 | C7—H7 | 0.9300 |
O2—C12 | 1.237 (5) | C8—C9 | 1.380 (9) |
N1—C1 | 1.335 (5) | C8—H8 | 0.9300 |
N1—N2 | 1.363 (5) | C9—C10 | 1.372 (8) |
N2—N3 | 1.299 (5) | C9—H9 | 0.9300 |
N3—N4 | 1.348 (5) | C10—H10A | 0.9300 |
N4—C1 | 1.327 (5) | C12—C13 | 1.456 (6) |
N5—C2 | 1.338 (5) | C13—C14 | 1.331 (6) |
N5—C1 | 1.385 (5) | C13—H13 | 0.9300 |
N5—H5 | 0.8602 | C14—C15 | 1.464 (6) |
N6—C11 | 1.325 (5) | C14—H14 | 0.9300 |
N6—N7 | 1.347 (5) | C15—C16 | 1.390 (6) |
N7—N8 | 1.307 (5) | C15—C20 | 1.392 (6) |
N8—N9 | 1.343 (5) | C16—C17 | 1.388 (6) |
N9—C11 | 1.328 (5) | C16—H16 | 0.9300 |
N10—C12 | 1.344 (5) | C17—C18 | 1.374 (7) |
N10—C11 | 1.390 (5) | C17—H17 | 0.9300 |
N10—H10 | 0.8599 | C18—C19 | 1.375 (7) |
C2—C3 | 1.471 (6) | C18—H18 | 0.9300 |
C3—C4 | 1.327 (6) | C19—C20 | 1.379 (6) |
C3—H3 | 0.9300 | C19—H19 | 0.9300 |
C4—C5 | 1.473 (6) | C20—H20 | 0.9300 |
| | | |
N6—Pb1—O1 | 88.68 (12) | C5—C6—H6 | 120.1 |
N6—Pb1—O2 | 68.15 (11) | C6—C7—C8 | 121.0 (5) |
O1—Pb1—O2 | 71.83 (10) | C6—C7—H7 | 119.5 |
N6—Pb1—N1 | 75.32 (12) | C8—C7—H7 | 119.5 |
O1—Pb1—N1 | 67.90 (12) | C9—C8—C7 | 119.4 (5) |
O2—Pb1—N1 | 125.26 (11) | C9—C8—H8 | 120.3 |
C2—O1—Pb1 | 136.3 (3) | C7—C8—H8 | 120.3 |
H1A—O1W—H1B | 104.2 | C10—C9—C8 | 119.9 (6) |
C12—O2—Pb1 | 126.9 (3) | C10—C9—H9 | 120.1 |
C1—N1—N2 | 103.9 (3) | C8—C9—H9 | 120.1 |
C1—N1—Pb1 | 130.2 (3) | C9—C10—C5 | 120.9 (5) |
N2—N1—Pb1 | 125.0 (2) | C9—C10—H10A | 119.6 |
N3—N2—N1 | 109.3 (3) | C5—C10—H10A | 119.6 |
N2—N3—N4 | 110.1 (3) | N6—C11—N9 | 111.8 (4) |
C1—N4—N3 | 104.3 (3) | N6—C11—N10 | 125.5 (4) |
C2—N5—C1 | 126.8 (4) | N9—C11—N10 | 122.6 (4) |
C2—N5—H5 | 116.6 | O2—C12—N10 | 122.5 (4) |
C1—N5—H5 | 116.5 | O2—C12—C13 | 123.1 (4) |
C11—N6—N7 | 104.8 (3) | N10—C12—C13 | 114.4 (4) |
C11—N6—Pb1 | 131.2 (3) | C14—C13—C12 | 121.9 (4) |
N7—N6—Pb1 | 123.9 (3) | C14—C13—H13 | 119.1 |
N8—N7—N6 | 109.2 (3) | C12—C13—H13 | 119.1 |
N7—N8—N9 | 109.4 (3) | C13—C14—C15 | 126.2 (4) |
C11—N9—N8 | 104.8 (3) | C13—C14—H14 | 116.9 |
C12—N10—C11 | 124.9 (4) | C15—C14—H14 | 116.9 |
C12—N10—H10 | 117.5 | C16—C15—C20 | 118.6 (4) |
C11—N10—H10 | 117.6 | C16—C15—C14 | 121.4 (4) |
N4—C1—N1 | 112.4 (4) | C20—C15—C14 | 119.9 (4) |
N4—C1—N5 | 121.6 (4) | C17—C16—C15 | 120.7 (4) |
N1—C1—N5 | 125.9 (4) | C17—C16—H16 | 119.7 |
O1—C2—N5 | 123.5 (4) | C15—C16—H16 | 119.7 |
O1—C2—C3 | 122.8 (4) | C18—C17—C16 | 119.6 (5) |
N5—C2—C3 | 113.7 (4) | C18—C17—H17 | 120.2 |
C4—C3—C2 | 122.2 (4) | C16—C17—H17 | 120.2 |
C4—C3—H3 | 118.9 | C17—C18—C19 | 120.5 (5) |
C2—C3—H3 | 118.9 | C17—C18—H18 | 119.8 |
C3—C4—C5 | 127.0 (4) | C19—C18—H18 | 119.8 |
C3—C4—H4 | 116.5 | C18—C19—C20 | 120.1 (5) |
C5—C4—H4 | 116.5 | C18—C19—H19 | 119.9 |
C6—C5—C10 | 119.0 (4) | C20—C19—H19 | 119.9 |
C6—C5—C4 | 121.9 (4) | C19—C20—C15 | 120.4 (5) |
C10—C5—C4 | 119.1 (4) | C19—C20—H20 | 119.8 |
C7—C6—C5 | 119.7 (5) | C15—C20—H20 | 119.8 |
C7—C6—H6 | 120.1 | | |
| | | |
C1—N1—N2—N3 | −0.3 (5) | C7—C8—C9—C10 | 1.1 (10) |
Pb1—N1—N2—N3 | 169.8 (3) | C8—C9—C10—C5 | 0.3 (10) |
N1—N2—N3—N4 | 0.2 (5) | C6—C5—C10—C9 | −1.3 (8) |
N2—N3—N4—C1 | −0.1 (5) | C4—C5—C10—C9 | 178.7 (5) |
C11—N6—N7—N8 | −1.5 (5) | N7—N6—C11—N9 | 1.2 (5) |
Pb1—N6—N7—N8 | 175.4 (3) | Pb1—N6—C11—N9 | −175.3 (3) |
N6—N7—N8—N9 | 1.3 (5) | N7—N6—C11—N10 | 176.3 (4) |
N7—N8—N9—C11 | −0.5 (5) | Pb1—N6—C11—N10 | −0.3 (6) |
N3—N4—C1—N1 | −0.1 (5) | N8—N9—C11—N6 | −0.5 (5) |
N3—N4—C1—N5 | 179.0 (4) | N8—N9—C11—N10 | −175.7 (4) |
N2—N1—C1—N4 | 0.2 (5) | C12—N10—C11—N6 | 23.3 (7) |
Pb1—N1—C1—N4 | −169.1 (3) | C12—N10—C11—N9 | −162.1 (4) |
N2—N1—C1—N5 | −178.9 (4) | Pb1—O2—C12—N10 | −48.8 (6) |
Pb1—N1—C1—N5 | 11.8 (6) | Pb1—O2—C12—C13 | 129.5 (4) |
C2—N5—C1—N4 | −171.3 (4) | C11—N10—C12—O2 | 3.1 (7) |
C2—N5—C1—N1 | 7.7 (7) | C11—N10—C12—C13 | −175.3 (4) |
Pb1—O1—C2—N5 | −32.7 (8) | O2—C12—C13—C14 | −2.8 (7) |
Pb1—O1—C2—C3 | 147.8 (4) | N10—C12—C13—C14 | 175.7 (4) |
C1—N5—C2—O1 | 0.9 (7) | C12—C13—C14—C15 | −174.6 (4) |
C1—N5—C2—C3 | −179.5 (4) | C13—C14—C15—C16 | 6.6 (7) |
O1—C2—C3—C4 | −2.5 (8) | C13—C14—C15—C20 | −176.4 (5) |
N5—C2—C3—C4 | 177.9 (5) | C20—C15—C16—C17 | −0.3 (7) |
C2—C3—C4—C5 | −178.0 (4) | C14—C15—C16—C17 | 176.7 (4) |
C3—C4—C5—C6 | 1.1 (8) | C15—C16—C17—C18 | 1.4 (8) |
C3—C4—C5—C10 | −178.8 (5) | C16—C17—C18—C19 | −0.2 (8) |
C10—C5—C6—C7 | 0.9 (8) | C17—C18—C19—C20 | −2.3 (8) |
C4—C5—C6—C7 | −179.1 (5) | C18—C19—C20—C15 | 3.5 (8) |
C5—C6—C7—C8 | 0.5 (9) | C16—C15—C20—C19 | −2.2 (7) |
C6—C7—C8—C9 | −1.5 (10) | C14—C15—C20—C19 | −179.2 (4) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1A···O2i | 0.84 | 2.09 | 2.845 (4) | 150 |
O1W—H1B···N3ii | 0.84 | 2.13 | 2.948 (5) | 165 |
N5—H5···N9iii | 0.86 | 2.01 | 2.863 (5) | 172 |
N10—H10···N4iv | 0.86 | 2.15 | 3.004 (5) | 170 |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) x+1, y, z; (iii) −x+1, y+1/2, −z+1/2; (iv) −x+1, y−1/2, −z+1/2. |
Hexakis[µ
2-5-(3-phenylprop-2-enamido)-1
H-1,2,3,4-tetrazol-1-ido-
κ3N1,
O:
N2]tricadmium(II) (complex3)
top
Crystal data top
[Cd3(C10H8N5O)6] | F(000) = 3240 |
Mr = 1622.48 | Dx = 1.667 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 20.035 (4) Å | Cell parameters from 24115 reflections |
b = 13.401 (3) Å | θ = 3.0–27.5° |
c = 25.119 (5) Å | µ = 1.06 mm−1 |
β = 106.58 (3)° | T = 293 K |
V = 6464 (3) Å3 | Block, colourless |
Z = 4 | 0.32 × 0.20 × 0.14 mm |
Data collection top
Rigaku Saturn 724 CCD area-detector diffractometer | 5710 reflections with I > 2σ(I) |
ω scan | Rint = 0.036 |
Absorption correction: multi-scan (RAPID-AUTO; Rigaku, 1998) | θmax = 27.4°, θmin = 3.0° |
Tmin = 0.785, Tmax = 1.000 | h = −25→25 |
30855 measured reflections | k = −17→17 |
7371 independent reflections | l = −32→28 |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.030 | H-atom parameters constrained |
wR(F2) = 0.069 | w = 1/[σ2(Fo2) + (0.0303P)2 + 8.452P] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max = 0.001 |
7371 reflections | Δρmax = 0.46 e Å−3 |
448 parameters | Δρmin = −0.49 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Cd1 | 0.32331 (2) | 0.04653 (2) | 0.11769 (2) | 0.02513 (6) | |
Cd2 | 0.5000 | 0.04790 (2) | 0.2500 | 0.02397 (7) | |
O1 | 0.30389 (9) | 0.01074 (18) | 0.02601 (7) | 0.0423 (5) | |
O2 | 0.21602 (10) | −0.01848 (18) | 0.11471 (8) | 0.0516 (6) | |
O3 | 0.25044 (10) | 0.18485 (16) | 0.08665 (7) | 0.0416 (5) | |
N1 | 0.43279 (10) | 0.04237 (17) | 0.11001 (8) | 0.0279 (5) | |
N2 | 0.49337 (10) | 0.04619 (18) | 0.15181 (8) | 0.0319 (5) | |
N3 | 0.54591 (11) | 0.0368 (2) | 0.13139 (9) | 0.0396 (6) | |
N4 | 0.52218 (11) | 0.0259 (2) | 0.07580 (8) | 0.0382 (6) | |
N5 | 0.41062 (11) | 0.02016 (19) | 0.01060 (8) | 0.0353 (6) | |
H5 | 0.4309 | 0.0219 | −0.0150 | 0.042* | |
N6 | 0.34942 (10) | −0.06654 (17) | 0.18920 (9) | 0.0325 (5) | |
N7 | 0.41090 (11) | −0.07405 (18) | 0.22982 (9) | 0.0349 (5) | |
N8 | 0.40333 (11) | −0.1311 (2) | 0.26955 (10) | 0.0422 (6) | |
N9 | 0.33722 (11) | −0.1637 (2) | 0.25707 (10) | 0.0433 (6) | |
N10 | 0.23634 (11) | −0.1382 (2) | 0.18205 (9) | 0.0428 (6) | |
H10 | 0.2173 | −0.1878 | 0.1938 | 0.051* | |
N11 | 0.35139 (10) | 0.16433 (17) | 0.18676 (8) | 0.0306 (5) | |
N12 | 0.40762 (11) | 0.16368 (18) | 0.23261 (9) | 0.0343 (5) | |
N13 | 0.39682 (12) | 0.2223 (2) | 0.27013 (10) | 0.0451 (7) | |
N14 | 0.33312 (12) | 0.2640 (2) | 0.25057 (10) | 0.0490 (7) | |
N15 | 0.24033 (11) | 0.2491 (2) | 0.16762 (9) | 0.0413 (6) | |
H15 | 0.2135 | 0.2811 | 0.1830 | 0.050* | |
C1 | 0.45318 (12) | 0.0293 (2) | 0.06489 (10) | 0.0287 (6) | |
C2 | 0.34075 (13) | 0.0088 (2) | −0.00585 (10) | 0.0337 (6) | |
C3 | 0.31250 (14) | −0.0083 (3) | −0.06584 (10) | 0.0395 (7) | |
H3 | 0.3419 | −0.0027 | −0.0884 | 0.047* | |
C4 | 0.24678 (15) | −0.0313 (3) | −0.08847 (12) | 0.0480 (8) | |
H4 | 0.2196 | −0.0391 | −0.0643 | 0.058* | |
C5 | 0.21162 (16) | −0.0460 (3) | −0.14760 (12) | 0.0521 (9) | |
C6 | 0.2473 (2) | −0.0514 (3) | −0.18716 (12) | 0.0579 (9) | |
H6 | 0.2956 | −0.0465 | −0.1766 | 0.069* | |
C7 | 0.2112 (3) | −0.0641 (3) | −0.24229 (14) | 0.0775 (13) | |
H7 | 0.2356 | −0.0680 | −0.2686 | 0.093* | |
C8 | 0.1410 (3) | −0.0709 (4) | −0.25882 (18) | 0.0989 (18) | |
H8 | 0.1174 | −0.0792 | −0.2962 | 0.119* | |
C9 | 0.1055 (3) | −0.0654 (6) | −0.2207 (2) | 0.134 (3) | |
H9 | 0.0571 | −0.0693 | −0.2320 | 0.161* | |
C10 | 0.1404 (2) | −0.0541 (4) | −0.16458 (17) | 0.0995 (19) | |
H10A | 0.1155 | −0.0520 | −0.1386 | 0.119* | |
C11 | 0.30680 (13) | −0.1226 (2) | 0.20791 (10) | 0.0327 (6) | |
C12 | 0.19499 (14) | −0.0838 (2) | 0.14043 (11) | 0.0395 (7) | |
C13 | 0.12079 (14) | −0.1097 (3) | 0.12880 (12) | 0.0442 (8) | |
H13 | 0.1091 | −0.1682 | 0.1440 | 0.053* | |
C14 | 0.07034 (14) | −0.0543 (2) | 0.09807 (11) | 0.0412 (7) | |
H14 | 0.0827 | 0.0053 | 0.0845 | 0.049* | |
C15 | −0.00424 (13) | −0.0792 (2) | 0.08338 (11) | 0.0388 (7) | |
C16 | −0.05153 (15) | −0.0213 (3) | 0.04426 (12) | 0.0421 (7) | |
H16 | −0.0364 | 0.0367 | 0.0310 | 0.051* | |
C17 | −0.12051 (14) | −0.0488 (3) | 0.02497 (12) | 0.0475 (8) | |
H17 | −0.1513 | −0.0105 | −0.0021 | 0.057* | |
C18 | −0.14382 (15) | −0.1319 (3) | 0.04540 (13) | 0.0542 (9) | |
H18 | −0.1902 | −0.1508 | 0.0319 | 0.065* | |
C19 | −0.09868 (16) | −0.1877 (3) | 0.08607 (15) | 0.0579 (9) | |
H19 | −0.1151 | −0.2428 | 0.1011 | 0.069* | |
C20 | −0.02900 (15) | −0.1622 (3) | 0.10472 (14) | 0.0539 (9) | |
H20A | 0.0014 | −0.2009 | 0.1317 | 0.065* | |
C21 | 0.30766 (13) | 0.2266 (2) | 0.19994 (10) | 0.0344 (6) | |
C22 | 0.21434 (14) | 0.2240 (2) | 0.11323 (11) | 0.0375 (6) | |
C23 | 0.14014 (16) | 0.2432 (3) | 0.08580 (13) | 0.0480 (8) | |
H23 | 0.1270 | 0.2458 | 0.0472 | 0.058* | |
C24 | 0.09117 (16) | 0.2568 (3) | 0.10929 (13) | 0.0491 (8) | |
H24 | 0.1048 | 0.2633 | 0.1478 | 0.059* | |
C25 | 0.01527 (16) | 0.2632 (3) | 0.08089 (14) | 0.0498 (8) | |
C26 | −0.01145 (18) | 0.2617 (3) | 0.02397 (15) | 0.0599 (9) | |
H26 | 0.0186 | 0.2592 | 0.0018 | 0.072* | |
C27 | −0.0833 (2) | 0.2641 (3) | −0.00061 (18) | 0.0744 (12) | |
H27 | −0.1010 | 0.2634 | −0.0391 | 0.089* | |
C28 | −0.1274 (2) | 0.2675 (3) | 0.0318 (2) | 0.0802 (14) | |
H28 | −0.1753 | 0.2676 | 0.0155 | 0.096* | |
C29 | −0.1011 (2) | 0.2710 (4) | 0.0886 (2) | 0.0827 (14) | |
H29 | −0.1311 | 0.2745 | 0.1107 | 0.099* | |
C30 | −0.03011 (19) | 0.2692 (3) | 0.11265 (17) | 0.0685 (11) | |
H30A | −0.0126 | 0.2720 | 0.1511 | 0.082* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.01687 (8) | 0.03991 (11) | 0.01992 (9) | −0.00059 (8) | 0.00736 (6) | 0.00007 (8) |
Cd2 | 0.01238 (10) | 0.03851 (15) | 0.02092 (11) | 0.000 | 0.00457 (8) | 0.000 |
O1 | 0.0228 (9) | 0.0813 (16) | 0.0243 (9) | 0.0002 (10) | 0.0093 (7) | −0.0083 (10) |
O2 | 0.0236 (10) | 0.0824 (17) | 0.0437 (11) | −0.0121 (10) | 0.0014 (8) | 0.0296 (11) |
O3 | 0.0361 (11) | 0.0537 (13) | 0.0316 (10) | 0.0120 (10) | 0.0042 (8) | 0.0016 (9) |
N1 | 0.0197 (9) | 0.0453 (13) | 0.0202 (9) | 0.0002 (9) | 0.0081 (8) | −0.0034 (9) |
N2 | 0.0194 (9) | 0.0546 (15) | 0.0233 (10) | −0.0006 (10) | 0.0083 (8) | −0.0029 (10) |
N3 | 0.0192 (10) | 0.0774 (19) | 0.0240 (10) | −0.0018 (11) | 0.0088 (8) | −0.0045 (11) |
N4 | 0.0206 (10) | 0.0739 (19) | 0.0223 (10) | −0.0009 (11) | 0.0098 (8) | −0.0034 (11) |
N5 | 0.0227 (10) | 0.0656 (17) | 0.0203 (10) | −0.0006 (10) | 0.0105 (8) | −0.0035 (10) |
N6 | 0.0175 (10) | 0.0478 (15) | 0.0296 (11) | −0.0050 (9) | 0.0025 (8) | 0.0083 (10) |
N7 | 0.0172 (10) | 0.0469 (14) | 0.0365 (12) | −0.0042 (9) | 0.0012 (9) | 0.0097 (10) |
N8 | 0.0230 (11) | 0.0568 (16) | 0.0421 (13) | −0.0077 (11) | 0.0016 (10) | 0.0180 (12) |
N9 | 0.0227 (11) | 0.0593 (17) | 0.0416 (13) | −0.0118 (11) | −0.0011 (10) | 0.0213 (12) |
N10 | 0.0227 (11) | 0.0569 (16) | 0.0424 (13) | −0.0144 (11) | −0.0012 (10) | 0.0212 (12) |
N11 | 0.0219 (10) | 0.0423 (14) | 0.0268 (10) | 0.0056 (9) | 0.0053 (8) | −0.0047 (9) |
N12 | 0.0200 (10) | 0.0488 (15) | 0.0312 (11) | 0.0062 (10) | 0.0026 (9) | −0.0085 (10) |
N13 | 0.0265 (12) | 0.0625 (17) | 0.0398 (13) | 0.0130 (11) | −0.0012 (10) | −0.0208 (12) |
N14 | 0.0296 (12) | 0.0654 (18) | 0.0448 (14) | 0.0172 (12) | −0.0011 (10) | −0.0262 (13) |
N15 | 0.0236 (11) | 0.0581 (16) | 0.0374 (12) | 0.0161 (11) | 0.0010 (9) | −0.0091 (12) |
C1 | 0.0211 (11) | 0.0438 (16) | 0.0229 (11) | 0.0014 (11) | 0.0090 (9) | −0.0014 (11) |
C2 | 0.0229 (12) | 0.0547 (18) | 0.0247 (12) | 0.0029 (12) | 0.0086 (10) | −0.0015 (12) |
C3 | 0.0269 (13) | 0.070 (2) | 0.0231 (13) | 0.0039 (14) | 0.0093 (10) | −0.0031 (13) |
C4 | 0.0318 (15) | 0.082 (3) | 0.0297 (14) | 0.0009 (15) | 0.0083 (12) | −0.0058 (15) |
C5 | 0.0372 (16) | 0.082 (3) | 0.0323 (15) | 0.0000 (17) | 0.0016 (12) | −0.0080 (16) |
C6 | 0.062 (2) | 0.078 (3) | 0.0318 (15) | 0.0036 (19) | 0.0104 (15) | −0.0085 (16) |
C7 | 0.116 (4) | 0.082 (3) | 0.0313 (17) | 0.002 (3) | 0.015 (2) | −0.0082 (18) |
C8 | 0.109 (4) | 0.125 (4) | 0.037 (2) | −0.013 (3) | −0.020 (2) | −0.007 (2) |
C9 | 0.061 (3) | 0.240 (8) | 0.072 (3) | −0.026 (4) | −0.029 (3) | −0.021 (4) |
C10 | 0.043 (2) | 0.196 (6) | 0.051 (2) | −0.019 (3) | −0.0016 (18) | −0.019 (3) |
C11 | 0.0200 (12) | 0.0426 (16) | 0.0321 (13) | −0.0047 (11) | 0.0019 (10) | 0.0091 (12) |
C12 | 0.0237 (13) | 0.0606 (19) | 0.0309 (14) | −0.0125 (13) | 0.0024 (11) | 0.0092 (13) |
C13 | 0.0235 (13) | 0.067 (2) | 0.0385 (15) | −0.0131 (13) | 0.0027 (11) | 0.0142 (15) |
C14 | 0.0262 (13) | 0.061 (2) | 0.0349 (14) | −0.0119 (13) | 0.0066 (11) | 0.0084 (14) |
C15 | 0.0211 (12) | 0.0601 (19) | 0.0321 (14) | −0.0047 (12) | 0.0024 (10) | 0.0070 (13) |
C16 | 0.0332 (15) | 0.057 (2) | 0.0371 (15) | 0.0027 (13) | 0.0119 (12) | 0.0107 (14) |
C17 | 0.0216 (13) | 0.076 (2) | 0.0398 (15) | 0.0063 (15) | 0.0005 (11) | 0.0103 (16) |
C18 | 0.0237 (14) | 0.083 (3) | 0.0511 (18) | −0.0076 (16) | 0.0033 (13) | −0.0004 (18) |
C19 | 0.0340 (17) | 0.069 (2) | 0.070 (2) | −0.0152 (16) | 0.0140 (16) | 0.0181 (19) |
C20 | 0.0272 (14) | 0.073 (2) | 0.0562 (19) | −0.0075 (15) | 0.0043 (13) | 0.0271 (18) |
C21 | 0.0239 (13) | 0.0459 (17) | 0.0319 (13) | 0.0094 (12) | 0.0057 (10) | −0.0090 (12) |
C22 | 0.0296 (14) | 0.0408 (17) | 0.0370 (14) | 0.0076 (12) | 0.0012 (11) | 0.0022 (13) |
C23 | 0.0362 (16) | 0.060 (2) | 0.0398 (16) | 0.0165 (15) | −0.0018 (13) | −0.0014 (15) |
C24 | 0.0373 (16) | 0.059 (2) | 0.0435 (17) | 0.0059 (15) | 0.0000 (13) | −0.0103 (15) |
C25 | 0.0342 (16) | 0.0477 (19) | 0.061 (2) | 0.0066 (14) | 0.0043 (14) | −0.0122 (16) |
C26 | 0.0448 (19) | 0.064 (2) | 0.063 (2) | 0.0093 (17) | 0.0017 (16) | −0.0093 (18) |
C27 | 0.056 (2) | 0.070 (3) | 0.074 (3) | 0.011 (2) | −0.017 (2) | −0.010 (2) |
C28 | 0.0347 (19) | 0.076 (3) | 0.113 (4) | 0.0036 (19) | −0.006 (2) | −0.023 (3) |
C29 | 0.039 (2) | 0.096 (3) | 0.113 (4) | 0.006 (2) | 0.020 (2) | −0.028 (3) |
C30 | 0.0434 (19) | 0.085 (3) | 0.071 (2) | 0.002 (2) | 0.0068 (18) | −0.023 (2) |
Geometric parameters (Å, º) top
Cd1—N1 | 2.257 (2) | C5—C10 | 1.371 (5) |
Cd1—O1 | 2.2744 (18) | C5—C6 | 1.381 (5) |
Cd1—N6 | 2.294 (2) | C6—C7 | 1.377 (5) |
Cd1—N11 | 2.294 (2) | C6—H6 | 0.9300 |
Cd1—O2 | 2.3008 (19) | C7—C8 | 1.351 (7) |
Cd1—O3 | 2.351 (2) | C7—H7 | 0.9300 |
Cd2—N12 | 2.358 (2) | C8—C9 | 1.349 (8) |
Cd2—N12i | 2.359 (2) | C8—H8 | 0.9300 |
Cd2—N7i | 2.366 (2) | C9—C10 | 1.391 (6) |
Cd2—N7 | 2.366 (2) | C9—H9 | 0.9300 |
Cd2—N2 | 2.432 (2) | C10—H10A | 0.9300 |
Cd2—N2i | 2.432 (2) | C12—C13 | 1.472 (4) |
O1—C2 | 1.234 (3) | C13—C14 | 1.313 (4) |
O2—C12 | 1.232 (3) | C13—H13 | 0.9300 |
O3—C22 | 1.232 (3) | C14—C15 | 1.471 (4) |
N1—C1 | 1.322 (3) | C14—H14 | 0.9300 |
N1—N2 | 1.360 (3) | C15—C20 | 1.386 (4) |
N2—N3 | 1.302 (3) | C15—C16 | 1.391 (4) |
N3—N4 | 1.349 (3) | C16—C17 | 1.378 (4) |
N4—C1 | 1.331 (3) | C16—H16 | 0.9300 |
N5—C2 | 1.350 (3) | C17—C18 | 1.363 (5) |
N5—C1 | 1.392 (3) | C17—H17 | 0.9300 |
N5—H5 | 0.8542 | C18—C19 | 1.376 (5) |
N6—C11 | 1.320 (3) | C18—H18 | 0.9300 |
N6—N7 | 1.361 (3) | C19—C20 | 1.383 (4) |
N7—N8 | 1.300 (3) | C19—H19 | 0.9300 |
N8—N9 | 1.344 (3) | C20—H20A | 0.9300 |
N9—C11 | 1.330 (3) | C22—C23 | 1.472 (4) |
N10—C12 | 1.348 (3) | C23—C24 | 1.294 (4) |
N10—C11 | 1.391 (3) | C23—H23 | 0.9300 |
N10—H10 | 0.8599 | C24—C25 | 1.486 (4) |
N11—C21 | 1.318 (3) | C24—H24 | 0.9300 |
N11—N12 | 1.362 (3) | C25—C30 | 1.372 (5) |
N12—N13 | 1.291 (3) | C25—C26 | 1.377 (5) |
N13—N14 | 1.351 (3) | C26—C27 | 1.395 (5) |
N14—C21 | 1.326 (3) | C26—H26 | 0.9300 |
N15—C22 | 1.359 (3) | C27—C28 | 1.363 (6) |
N15—C21 | 1.395 (3) | C27—H27 | 0.9300 |
N15—H15 | 0.8598 | C28—C29 | 1.373 (6) |
C2—C3 | 1.469 (3) | C28—H28 | 0.9300 |
C3—C4 | 1.314 (4) | C29—C30 | 1.377 (5) |
C3—H3 | 0.9300 | C29—H29 | 0.9300 |
C4—C5 | 1.464 (4) | C30—H30A | 0.9300 |
C4—H4 | 0.9300 | | |
| | | |
N1—Cd1—O1 | 78.34 (7) | C10—C5—C6 | 118.5 (3) |
N1—Cd1—N6 | 92.33 (8) | C10—C5—C4 | 118.9 (3) |
O1—Cd1—N6 | 126.05 (8) | C6—C5—C4 | 122.6 (3) |
N1—Cd1—N11 | 92.70 (8) | C7—C6—C5 | 120.0 (4) |
O1—Cd1—N11 | 147.69 (8) | C7—C6—H6 | 120.0 |
N6—Cd1—N11 | 84.86 (8) | C5—C6—H6 | 120.0 |
N1—Cd1—O2 | 155.46 (9) | C8—C7—C6 | 121.2 (4) |
O1—Cd1—O2 | 89.94 (8) | C8—C7—H7 | 119.4 |
N6—Cd1—O2 | 77.14 (7) | C6—C7—H7 | 119.4 |
N11—Cd1—O2 | 108.08 (9) | C9—C8—C7 | 119.5 (4) |
N1—Cd1—O3 | 121.20 (8) | C9—C8—H8 | 120.3 |
O1—Cd1—O3 | 85.40 (7) | C7—C8—H8 | 120.3 |
N6—Cd1—O3 | 139.64 (8) | C8—C9—C10 | 120.7 (5) |
N11—Cd1—O3 | 72.74 (7) | C8—C9—H9 | 119.7 |
O2—Cd1—O3 | 78.56 (8) | C10—C9—H9 | 119.7 |
N12—Cd2—N12i | 97.73 (12) | C5—C10—C9 | 120.1 (4) |
N12—Cd2—N7i | 176.68 (8) | C5—C10—H10A | 119.9 |
N12i—Cd2—N7i | 84.86 (8) | C9—C10—H10A | 119.9 |
N12—Cd2—N7 | 84.86 (8) | N6—C11—N9 | 113.2 (2) |
N12i—Cd2—N7 | 176.68 (8) | N6—C11—N10 | 126.3 (2) |
N7i—Cd2—N7 | 92.62 (11) | N9—C11—N10 | 120.4 (2) |
N12—Cd2—N2 | 90.32 (8) | O2—C12—N10 | 124.4 (2) |
N12i—Cd2—N2 | 90.40 (8) | O2—C12—C13 | 122.7 (3) |
N7i—Cd2—N2 | 91.74 (8) | N10—C12—C13 | 112.9 (2) |
N7—Cd2—N2 | 87.51 (8) | C14—C13—C12 | 123.2 (3) |
N12—Cd2—N2i | 90.40 (8) | C14—C13—H13 | 118.4 |
N12i—Cd2—N2i | 90.32 (8) | C12—C13—H13 | 118.4 |
N7i—Cd2—N2i | 87.51 (8) | C13—C14—C15 | 125.2 (3) |
N7—Cd2—N2i | 91.74 (8) | C13—C14—H14 | 117.4 |
N2—Cd2—N2i | 178.92 (12) | C15—C14—H14 | 117.4 |
C2—O1—Cd1 | 134.39 (17) | C20—C15—C16 | 118.3 (3) |
C12—O2—Cd1 | 135.10 (18) | C20—C15—C14 | 122.3 (3) |
C22—O3—Cd1 | 124.10 (18) | C16—C15—C14 | 119.3 (3) |
C1—N1—N2 | 103.94 (19) | C17—C16—C15 | 120.8 (3) |
C1—N1—Cd1 | 128.49 (16) | C17—C16—H16 | 119.6 |
N2—N1—Cd1 | 127.43 (14) | C15—C16—H16 | 119.6 |
N3—N2—N1 | 109.63 (19) | C18—C17—C16 | 120.2 (3) |
N3—N2—Cd2 | 125.73 (15) | C18—C17—H17 | 119.9 |
N1—N2—Cd2 | 124.17 (15) | C16—C17—H17 | 119.9 |
N2—N3—N4 | 109.4 (2) | C17—C18—C19 | 120.0 (3) |
C1—N4—N3 | 104.4 (2) | C17—C18—H18 | 120.0 |
C2—N5—C1 | 127.0 (2) | C19—C18—H18 | 120.0 |
C2—N5—H5 | 116.6 | C18—C19—C20 | 120.2 (3) |
C1—N5—H5 | 116.4 | C18—C19—H19 | 119.9 |
C11—N6—N7 | 103.3 (2) | C20—C19—H19 | 119.9 |
C11—N6—Cd1 | 128.94 (16) | C19—C20—C15 | 120.4 (3) |
N7—N6—Cd1 | 126.26 (16) | C19—C20—H20A | 119.8 |
N8—N7—N6 | 109.9 (2) | C15—C20—H20A | 119.8 |
N8—N7—Cd2 | 119.21 (16) | N11—C21—N14 | 112.2 (2) |
N6—N7—Cd2 | 125.16 (17) | N11—C21—N15 | 126.3 (2) |
N7—N8—N9 | 109.6 (2) | N14—C21—N15 | 121.3 (2) |
C11—N9—N8 | 104.0 (2) | O3—C22—N15 | 122.3 (2) |
C12—N10—C11 | 126.8 (2) | O3—C22—C23 | 119.4 (3) |
C12—N10—H10 | 116.6 | N15—C22—C23 | 118.2 (3) |
C11—N10—H10 | 116.6 | C24—C23—C22 | 127.4 (3) |
C21—N11—N12 | 103.9 (2) | C24—C23—H23 | 116.3 |
C21—N11—Cd1 | 126.03 (17) | C22—C23—H23 | 116.3 |
N12—N11—Cd1 | 126.89 (16) | C23—C24—C25 | 126.5 (3) |
N13—N12—N11 | 110.0 (2) | C23—C24—H24 | 116.8 |
N13—N12—Cd2 | 123.43 (16) | C25—C24—H24 | 116.8 |
N11—N12—Cd2 | 125.23 (16) | C30—C25—C26 | 118.6 (3) |
N12—N13—N14 | 108.9 (2) | C30—C25—C24 | 118.8 (3) |
C21—N14—N13 | 104.9 (2) | C26—C25—C24 | 122.6 (3) |
C22—N15—C21 | 124.1 (2) | C25—C26—C27 | 120.4 (4) |
C22—N15—H15 | 117.8 | C25—C26—H26 | 119.8 |
C21—N15—H15 | 118.1 | C27—C26—H26 | 119.8 |
N1—C1—N4 | 112.6 (2) | C28—C27—C26 | 120.0 (4) |
N1—C1—N5 | 126.8 (2) | C28—C27—H27 | 120.0 |
N4—C1—N5 | 120.6 (2) | C26—C27—H27 | 120.0 |
O1—C2—N5 | 124.0 (2) | C27—C28—C29 | 120.0 (4) |
O1—C2—C3 | 122.8 (2) | C27—C28—H28 | 120.0 |
N5—C2—C3 | 113.2 (2) | C29—C28—H28 | 120.0 |
C4—C3—C2 | 121.7 (3) | C28—C29—C30 | 119.9 (4) |
C4—C3—H3 | 119.1 | C28—C29—H29 | 120.1 |
C2—C3—H3 | 119.1 | C30—C29—H29 | 120.1 |
C3—C4—C5 | 127.1 (3) | C25—C30—C29 | 121.2 (4) |
C3—C4—H4 | 116.4 | C25—C30—H30A | 119.4 |
C5—C4—H4 | 116.4 | C29—C30—H30A | 119.4 |
| | | |
C1—N1—N2—N3 | 0.7 (3) | N7—N6—C11—N10 | 178.5 (3) |
Cd1—N1—N2—N3 | 176.79 (19) | Cd1—N6—C11—N10 | 11.9 (4) |
C1—N1—N2—Cd2 | −171.86 (18) | N8—N9—C11—N6 | −0.3 (4) |
Cd1—N1—N2—Cd2 | 4.3 (3) | N8—N9—C11—N10 | −178.5 (3) |
N1—N2—N3—N4 | −0.4 (3) | C12—N10—C11—N6 | −15.7 (5) |
Cd2—N2—N3—N4 | 172.00 (18) | C12—N10—C11—N9 | 162.3 (3) |
N2—N3—N4—C1 | −0.1 (3) | Cd1—O2—C12—N10 | 0.7 (5) |
C11—N6—N7—N8 | −0.2 (3) | Cd1—O2—C12—C13 | −180.0 (2) |
Cd1—N6—N7—N8 | 166.80 (19) | C11—N10—C12—O2 | 8.9 (5) |
C11—N6—N7—Cd2 | −153.0 (2) | C11—N10—C12—C13 | −170.5 (3) |
Cd1—N6—N7—Cd2 | 14.0 (3) | O2—C12—C13—C14 | −13.1 (5) |
N6—N7—N8—N9 | 0.1 (3) | N10—C12—C13—C14 | 166.3 (3) |
Cd2—N7—N8—N9 | 154.7 (2) | C12—C13—C14—C15 | 177.3 (3) |
N7—N8—N9—C11 | 0.1 (3) | C13—C14—C15—C20 | 5.1 (5) |
C21—N11—N12—N13 | 0.1 (3) | C13—C14—C15—C16 | −171.0 (3) |
Cd1—N11—N12—N13 | −160.6 (2) | C20—C15—C16—C17 | −3.5 (5) |
C21—N11—N12—Cd2 | 167.36 (19) | C14—C15—C16—C17 | 172.7 (3) |
Cd1—N11—N12—Cd2 | 6.7 (3) | C15—C16—C17—C18 | 2.1 (5) |
N11—N12—N13—N14 | 0.0 (3) | C16—C17—C18—C19 | 1.1 (5) |
Cd2—N12—N13—N14 | −167.6 (2) | C17—C18—C19—C20 | −2.7 (6) |
N12—N13—N14—C21 | 0.0 (4) | C18—C19—C20—C15 | 1.2 (6) |
N2—N1—C1—N4 | −0.7 (3) | C16—C15—C20—C19 | 1.9 (5) |
Cd1—N1—C1—N4 | −176.80 (19) | C14—C15—C20—C19 | −174.2 (3) |
N2—N1—C1—N5 | 179.8 (3) | N12—N11—C21—N14 | −0.1 (3) |
Cd1—N1—C1—N5 | 3.7 (4) | Cd1—N11—C21—N14 | 160.8 (2) |
N3—N4—C1—N1 | 0.5 (3) | N12—N11—C21—N15 | −176.4 (3) |
N3—N4—C1—N5 | −179.9 (3) | Cd1—N11—C21—N15 | −15.6 (4) |
C2—N5—C1—N1 | −10.1 (5) | N13—N14—C21—N11 | 0.0 (4) |
C2—N5—C1—N4 | 170.5 (3) | N13—N14—C21—N15 | 176.6 (3) |
Cd1—O1—C2—N5 | 7.4 (5) | C22—N15—C21—N11 | −12.7 (5) |
Cd1—O1—C2—C3 | −174.0 (2) | C22—N15—C21—N14 | 171.2 (3) |
C1—N5—C2—O1 | 4.4 (5) | Cd1—O3—C22—N15 | 48.8 (4) |
C1—N5—C2—C3 | −174.4 (3) | Cd1—O3—C22—C23 | −130.3 (2) |
O1—C2—C3—C4 | −6.1 (5) | C21—N15—C22—O3 | −5.4 (5) |
N5—C2—C3—C4 | 172.7 (3) | C21—N15—C22—C23 | 173.7 (3) |
C2—C3—C4—C5 | 177.2 (3) | O3—C22—C23—C24 | 159.2 (4) |
C3—C4—C5—C10 | −169.7 (4) | N15—C22—C23—C24 | −19.9 (5) |
C3—C4—C5—C6 | 9.8 (6) | C22—C23—C24—C25 | −171.6 (3) |
C10—C5—C6—C7 | 0.4 (6) | C23—C24—C25—C30 | 174.3 (4) |
C4—C5—C6—C7 | −179.2 (4) | C23—C24—C25—C26 | −4.6 (6) |
C5—C6—C7—C8 | 0.4 (7) | C30—C25—C26—C27 | −1.4 (6) |
C6—C7—C8—C9 | −0.2 (9) | C24—C25—C26—C27 | 177.6 (4) |
C7—C8—C9—C10 | −0.8 (10) | C25—C26—C27—C28 | −0.2 (6) |
C6—C5—C10—C9 | −1.3 (8) | C26—C27—C28—C29 | 1.5 (7) |
C4—C5—C10—C9 | 178.3 (5) | C27—C28—C29—C30 | −1.1 (7) |
C8—C9—C10—C5 | 1.5 (10) | C26—C25—C30—C29 | 1.7 (6) |
N7—N6—C11—N9 | 0.3 (3) | C24—C25—C30—C29 | −177.2 (4) |
Cd1—N6—C11—N9 | −166.2 (2) | C28—C29—C30—C25 | −0.5 (7) |
Symmetry code: (i) −x+1, y, −z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N5—H5···N4ii | 0.85 | 2.11 | 2.928 (3) | 161 |
N10—H10···N14iii | 0.86 | 2.05 | 2.805 (3) | 146 |
N15—H15···N9iv | 0.86 | 2.17 | 3.006 (3) | 163 |
Symmetry codes: (ii) −x+1, −y, −z; (iii) −x+1/2, y−1/2, −z+1/2; (iv) −x+1/2, y+1/2, −z+1/2. |
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