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Two new coordination polymers, namely poly[[hexathiocyanatotetrakis{μ3-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}tricadmium(II)] 3.5-hydrate], {[Cd3(SCN)6(C18H21N9)4]·3.5H2O}n (1), and poly[[hexathiocyanatotetrakis{μ3-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}trizinc(II)] 3.5-hydrate], {[Zn3(SCN)6(C18H21N9)4]·3.5H2O}n (2), have been synthesized under hydrothermal conditions and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction analysis. From the X-ray analysis, it is noteworthy that polymers 1 and 2 are isostructural, with their three-dimensional structures composed of three kinds of four-connection metal ions and two kinds of three-connection 2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene (TTTMB) ligand nodes. Each metal ion is six-coordinated in a slightly distorted octahedral geometry. The antioxidant activity against DPPH (2,2-diphenyl-1-picrylhydrazyl) and the antidiabetic activity against α-amylase of the synthesized compounds were evaluated in vitro. The results of the DPPH free-radical scavenging assay showed that polymers 1 and 2 exhibited strong antioxidant effects, with IC50 values of 3.81 and 2.56 mg ml−1, respectively. The IC50 value in the antidiabetic studies of polymer 1 was 3.94 mg ml−1, while polymer 2 exhibited no antidiabetic activity. Polymers 1 and 2 revealed different inhibitory activities on DPPH and α-amylase, which indicated that the metal ions play important roles in the biological activity of coordination polymers. In addition, the solid-state photoluminescence properties and thermal stability of 1 and 2 have been investigated.
Supporting information
CCDC references: 1934992; 1934991
For both structures, data collection: CrysAlis PRO (Agilent, 2014); cell refinement: CrysAlis PRO (Agilent, 2014); data reduction: CrysAlis PRO (Agilent, 2014). Program(s) used to solve structure: SHELXS97 (Sheldrick, 2008) for polymer1; olex2.solve (Bourhis et al., 2015) for polymer2. For both structures, program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).
Poly[[hexathiocyanatotetrakis{µ
3-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}tricadmium(II)] 3.5-hydrate] (polymer1)
top
Crystal data top
[Cd3(SCN)6(C18H21N9)4]·3.5H2O | F(000) = 4484 |
Mr = 2202.48 | Dx = 1.563 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 24.1578 (3) Å | Cell parameters from 7118 reflections |
b = 16.1342 (3) Å | θ = 3.7–70.9° |
c = 24.0155 (4) Å | µ = 7.25 mm−1 |
β = 90.4848 (12)° | T = 293 K |
V = 9360.1 (2) Å3 | Prism, colourless |
Z = 4 | 0.34 × 0.19 × 0.16 mm |
Data collection top
Agilent Xcalibur Eos Gemini diffractometer | 8329 independent reflections |
Radiation source: Enhance (Cu) X-ray Source | 6979 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.035 |
Detector resolution: 16.2312 pixels mm-1 | θmax = 67.1°, θmin = 3.7° |
ω scans | h = −28→17 |
Absorption correction: gaussian (CrysAlis PRO; Agilent, 2014) | k = −19→18 |
Tmin = 0.269, Tmax = 0.515 | l = −28→28 |
19725 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.040 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.114 | w = 1/[σ2(Fo2) + (0.0626P)2 + 7.2542P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.001 |
8329 reflections | Δρmax = 0.59 e Å−3 |
620 parameters | Δρmin = −0.62 e Å−3 |
8 restraints | |
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 | Occ. (<1) |
C1 | 0.41401 (14) | 0.3418 (2) | 0.52200 (14) | 0.0283 (7) | |
C2 | 0.38374 (14) | 0.2799 (2) | 0.54951 (15) | 0.0317 (8) | |
C3 | 0.39925 (14) | 0.1976 (2) | 0.54347 (15) | 0.0328 (8) | |
C4 | 0.44136 (14) | 0.1750 (2) | 0.50650 (15) | 0.0318 (7) | |
C5 | 0.47105 (13) | 0.2375 (2) | 0.47901 (14) | 0.0285 (7) | |
C6 | 0.45892 (13) | 0.3211 (2) | 0.48811 (14) | 0.0287 (7) | |
C7 | 0.39712 (15) | 0.4314 (2) | 0.52994 (15) | 0.0331 (8) | |
H7A | 0.415918 | 0.465611 | 0.502788 | 0.040* | |
H7B | 0.357590 | 0.436721 | 0.523478 | 0.040* | |
C8 | 0.49399 (17) | 0.3890 (3) | 0.46282 (19) | 0.0473 (10) | |
H8A | 0.527930 | 0.365670 | 0.449415 | 0.071* | |
H8B | 0.502128 | 0.430123 | 0.490580 | 0.071* | |
H8C | 0.474146 | 0.414157 | 0.432429 | 0.071* | |
C9 | 0.51573 (15) | 0.2144 (3) | 0.43781 (17) | 0.0376 (8) | |
H9A | 0.504648 | 0.164176 | 0.418496 | 0.045* | |
H9B | 0.518642 | 0.258144 | 0.410291 | 0.045* | |
C10 | 0.45306 (19) | 0.0843 (3) | 0.4962 (2) | 0.0534 (11) | |
H10A | 0.480595 | 0.078988 | 0.467830 | 0.080* | |
H10B | 0.419657 | 0.057079 | 0.484255 | 0.080* | |
H10C | 0.466346 | 0.059062 | 0.529970 | 0.080* | |
C11 | 0.37213 (15) | 0.1319 (3) | 0.57911 (16) | 0.0406 (9) | |
H11A | 0.334768 | 0.149055 | 0.588080 | 0.049* | |
H11B | 0.369863 | 0.080344 | 0.558427 | 0.049* | |
C12 | 0.33527 (17) | 0.3039 (3) | 0.58570 (18) | 0.0476 (10) | |
H12A | 0.344168 | 0.292563 | 0.623986 | 0.071* | |
H12B | 0.303269 | 0.272310 | 0.574816 | 0.071* | |
H12C | 0.327630 | 0.361892 | 0.581242 | 0.071* | |
C13 | 0.4079 (2) | 0.5367 (3) | 0.65656 (18) | 0.0497 (11) | |
H13 | 0.398809 | 0.579412 | 0.680825 | 0.060* | |
C14 | 0.44403 (16) | 0.4290 (3) | 0.62488 (16) | 0.0397 (9) | |
H14 | 0.464997 | 0.381186 | 0.620465 | 0.048* | |
C15 | 0.44062 (18) | 0.1460 (3) | 0.70739 (19) | 0.0525 (11) | |
H15 | 0.451358 | 0.173551 | 0.739733 | 0.063* | |
C16 | 0.43274 (18) | 0.0532 (3) | 0.64660 (19) | 0.0493 (10) | |
H16 | 0.435531 | 0.004111 | 0.626524 | 0.059* | |
C17 | 0.63332 (17) | 0.1446 (3) | 0.5103 (3) | 0.0629 (14) | |
H17 | 0.652739 | 0.107476 | 0.532776 | 0.075* | |
C18 | 0.61560 (16) | 0.2470 (3) | 0.46205 (17) | 0.0406 (9) | |
H18 | 0.618139 | 0.297563 | 0.443706 | 0.049* | |
C19 | 0.70493 (15) | 0.6960 (2) | 0.64801 (15) | 0.0322 (8) | |
C20 | 0.74185 (15) | 0.6692 (2) | 0.68974 (15) | 0.0323 (7) | |
C21 | 0.77025 (14) | 0.7286 (2) | 0.72147 (14) | 0.0285 (7) | |
C22 | 0.76264 (14) | 0.8131 (2) | 0.71178 (14) | 0.0301 (7) | |
C23 | 0.72779 (13) | 0.8386 (2) | 0.66761 (15) | 0.0294 (7) | |
C24 | 0.69914 (14) | 0.7796 (2) | 0.63555 (15) | 0.0315 (7) | |
C25 | 0.66747 (16) | 0.6334 (3) | 0.61929 (16) | 0.0387 (8) | |
H25A | 0.657790 | 0.653112 | 0.582323 | 0.046* | |
H25B | 0.686887 | 0.581093 | 0.615436 | 0.046* | |
C26 | 0.7504 (2) | 0.5779 (3) | 0.6996 (2) | 0.0534 (11) | |
H26A | 0.722404 | 0.557659 | 0.724209 | 0.080* | |
H26B | 0.786269 | 0.569013 | 0.716032 | 0.080* | |
H26C | 0.748013 | 0.548910 | 0.664736 | 0.080* | |
C27 | 0.80928 (15) | 0.7006 (3) | 0.76828 (15) | 0.0360 (8) | |
H27A | 0.825268 | 0.647434 | 0.758496 | 0.043* | |
H27B | 0.839256 | 0.740221 | 0.772025 | 0.043* | |
C28 | 0.7919 (2) | 0.8766 (3) | 0.7477 (2) | 0.0570 (12) | |
H28A | 0.816139 | 0.909194 | 0.725009 | 0.085* | |
H28B | 0.813091 | 0.848815 | 0.776035 | 0.085* | |
H28C | 0.765018 | 0.912044 | 0.764740 | 0.085* | |
C29 | 0.72115 (14) | 0.9290 (2) | 0.65305 (17) | 0.0365 (8) | |
H29A | 0.747537 | 0.961391 | 0.674541 | 0.044* | |
H29B | 0.729240 | 0.936864 | 0.613909 | 0.044* | |
C30 | 0.66279 (19) | 0.8080 (3) | 0.58775 (19) | 0.0493 (11) | |
H30A | 0.624659 | 0.798613 | 0.596767 | 0.074* | |
H30B | 0.671955 | 0.777399 | 0.554805 | 0.074* | |
H30C | 0.668643 | 0.866048 | 0.581293 | 0.074* | |
C31 | 0.60017 (18) | 0.5544 (3) | 0.67988 (19) | 0.0463 (10) | |
H31 | 0.619004 | 0.504205 | 0.681259 | 0.056* | |
C32 | 0.54212 (18) | 0.6487 (3) | 0.69004 (18) | 0.0497 (10) | |
H32 | 0.510396 | 0.676546 | 0.701222 | 0.060* | |
C33 | 0.78862 (16) | 0.7346 (3) | 0.86840 (17) | 0.0402 (9) | |
H33 | 0.813576 | 0.778073 | 0.872747 | 0.048* | |
C34 | 0.72870 (16) | 0.6444 (3) | 0.88244 (16) | 0.0389 (8) | |
H34 | 0.702493 | 0.611988 | 0.900429 | 0.047* | |
C35 | 0.62667 (17) | 0.9294 (3) | 0.69840 (18) | 0.0440 (10) | |
H35 | 0.631524 | 0.883893 | 0.721686 | 0.053* | |
C36 | 0.59395 (18) | 1.0315 (3) | 0.6565 (2) | 0.0500 (11) | |
H36 | 0.569331 | 1.072516 | 0.645019 | 0.060* | |
C37 | 0.55458 (17) | 0.3179 (3) | 0.6735 (2) | 0.0480 (10) | |
C38 | 0.76228 (16) | 0.0457 (3) | 0.48304 (18) | 0.0462 (11) | |
C39 | 0.5767 (2) | 0.8192 (3) | 0.80717 (18) | 0.0513 (11) | |
Cd1 | 0.500000 | 0.46514 (2) | 0.750000 | 0.03365 (11) | |
Cd2 | 0.750000 | 0.250000 | 0.500000 | 0.03159 (10) | |
Cd3 | 0.500000 | 0.96313 (2) | 0.750000 | 0.03274 (10) | |
N1 | 0.55407 (18) | 0.3653 (3) | 0.70891 (18) | 0.0625 (11) | |
N2 | 0.77578 (19) | 0.1138 (3) | 0.4773 (2) | 0.0630 (11) | |
N3 | 0.54146 (18) | 0.8663 (3) | 0.80572 (19) | 0.0647 (12) | |
N4 | 0.44300 (14) | 0.4751 (2) | 0.67056 (14) | 0.0402 (8) | |
N5 | 0.38745 (16) | 0.5313 (2) | 0.60568 (15) | 0.0509 (10) | |
N6 | 0.41074 (12) | 0.46130 (18) | 0.58640 (13) | 0.0324 (7) | |
N7 | 0.40385 (13) | 0.1185 (2) | 0.63085 (14) | 0.0390 (7) | |
N8 | 0.40809 (16) | 0.1794 (3) | 0.66952 (16) | 0.0523 (9) | |
N9 | 0.45725 (14) | 0.0677 (3) | 0.69526 (15) | 0.0463 (8) | |
N10 | 0.57050 (12) | 0.2010 (2) | 0.46350 (14) | 0.0359 (7) | |
N11 | 0.58090 (16) | 0.1337 (3) | 0.4967 (2) | 0.0691 (13) | |
N12 | 0.65629 (13) | 0.2123 (2) | 0.48966 (15) | 0.0414 (8) | |
N13 | 0.55328 (14) | 0.5699 (2) | 0.70553 (14) | 0.0447 (8) | |
N14 | 0.57960 (16) | 0.6830 (3) | 0.65786 (16) | 0.0512 (9) | |
N15 | 0.61669 (13) | 0.6207 (2) | 0.65182 (13) | 0.0385 (7) | |
N16 | 0.78090 (12) | 0.6929 (2) | 0.82189 (13) | 0.0321 (6) | |
N17 | 0.74200 (14) | 0.6332 (2) | 0.82966 (13) | 0.0395 (7) | |
N18 | 0.75616 (13) | 0.7064 (2) | 0.90802 (13) | 0.0377 (7) | |
N19 | 0.66475 (12) | 0.95885 (19) | 0.66436 (13) | 0.0336 (7) | |
N20 | 0.64412 (15) | 1.0253 (2) | 0.63667 (18) | 0.0519 (10) | |
N21 | 0.58076 (13) | 0.9738 (2) | 0.69467 (15) | 0.0422 (8) | |
S1 | 0.55570 (7) | 0.25171 (9) | 0.62197 (7) | 0.0730 (4) | |
S2 | 0.74398 (5) | −0.04994 (9) | 0.49242 (6) | 0.0617 (3) | |
S3 | 0.62792 (7) | 0.75311 (10) | 0.80879 (7) | 0.0760 (4) | |
O1 | 0.8874 (3) | 0.0732 (4) | 0.4268 (3) | 0.142 (3) | |
H1A | 0.858 (2) | 0.090 (7) | 0.447 (4) | 0.213* | |
H1B | 0.905 (4) | 0.115 (4) | 0.410 (4) | 0.213* | |
O2 | 0.6772 (6) | 0.9231 (7) | 0.8716 (5) | 0.185 (5) | 0.75 |
H2A | 0.666 (8) | 0.883 (7) | 0.849 (5) | 0.278* | 0.75 |
H2B | 0.696 (6) | 0.925 (10) | 0.903 (4) | 0.278* | 0.75 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.0287 (16) | 0.0317 (18) | 0.0245 (15) | 0.0031 (14) | −0.0050 (13) | −0.0033 (14) |
C2 | 0.0248 (16) | 0.044 (2) | 0.0263 (17) | 0.0058 (14) | −0.0036 (14) | −0.0002 (15) |
C3 | 0.0260 (16) | 0.039 (2) | 0.0329 (18) | −0.0057 (14) | −0.0062 (14) | 0.0056 (16) |
C4 | 0.0249 (15) | 0.0335 (19) | 0.0368 (18) | 0.0040 (14) | −0.0090 (14) | −0.0032 (15) |
C5 | 0.0203 (15) | 0.0392 (19) | 0.0260 (16) | 0.0012 (13) | −0.0049 (13) | −0.0069 (14) |
C6 | 0.0265 (15) | 0.0332 (18) | 0.0264 (16) | −0.0021 (14) | −0.0058 (13) | −0.0022 (14) |
C7 | 0.0356 (18) | 0.0350 (19) | 0.0286 (17) | 0.0100 (15) | −0.0049 (14) | −0.0023 (15) |
C8 | 0.042 (2) | 0.041 (2) | 0.058 (3) | −0.0088 (18) | 0.0092 (19) | −0.001 (2) |
C9 | 0.0277 (17) | 0.048 (2) | 0.037 (2) | 0.0081 (15) | −0.0030 (15) | −0.0074 (17) |
C10 | 0.051 (2) | 0.034 (2) | 0.076 (3) | 0.0017 (18) | 0.002 (2) | −0.005 (2) |
C11 | 0.0321 (18) | 0.050 (2) | 0.040 (2) | −0.0088 (17) | −0.0092 (16) | 0.0121 (18) |
C12 | 0.037 (2) | 0.061 (3) | 0.045 (2) | 0.0127 (19) | 0.0143 (18) | 0.005 (2) |
C13 | 0.060 (3) | 0.048 (3) | 0.041 (2) | 0.022 (2) | −0.011 (2) | −0.0150 (19) |
C14 | 0.043 (2) | 0.038 (2) | 0.038 (2) | 0.0158 (17) | −0.0098 (16) | −0.0066 (17) |
C15 | 0.047 (2) | 0.068 (3) | 0.043 (2) | 0.012 (2) | −0.0047 (19) | −0.002 (2) |
C16 | 0.051 (2) | 0.049 (2) | 0.048 (2) | 0.007 (2) | −0.006 (2) | 0.006 (2) |
C17 | 0.031 (2) | 0.060 (3) | 0.098 (4) | 0.005 (2) | −0.006 (2) | 0.026 (3) |
C18 | 0.0326 (19) | 0.046 (2) | 0.043 (2) | 0.0007 (17) | 0.0027 (16) | 0.0108 (18) |
C19 | 0.0340 (18) | 0.0361 (19) | 0.0265 (17) | −0.0078 (15) | 0.0048 (14) | −0.0013 (15) |
C20 | 0.0387 (18) | 0.0294 (18) | 0.0288 (17) | −0.0014 (15) | 0.0072 (14) | −0.0002 (14) |
C21 | 0.0267 (16) | 0.0360 (18) | 0.0227 (16) | 0.0050 (14) | −0.0003 (13) | 0.0011 (14) |
C22 | 0.0290 (16) | 0.0342 (18) | 0.0272 (16) | 0.0005 (14) | 0.0016 (13) | −0.0053 (15) |
C23 | 0.0224 (15) | 0.0328 (18) | 0.0332 (17) | 0.0006 (13) | 0.0060 (13) | 0.0017 (14) |
C24 | 0.0261 (16) | 0.041 (2) | 0.0275 (17) | −0.0011 (14) | 0.0022 (14) | 0.0036 (15) |
C25 | 0.042 (2) | 0.043 (2) | 0.0314 (18) | −0.0097 (17) | 0.0030 (16) | −0.0028 (16) |
C26 | 0.076 (3) | 0.032 (2) | 0.052 (3) | 0.000 (2) | −0.009 (2) | −0.0001 (19) |
C27 | 0.0307 (17) | 0.047 (2) | 0.0303 (18) | 0.0070 (16) | 0.0014 (15) | −0.0007 (16) |
C28 | 0.076 (3) | 0.041 (2) | 0.053 (3) | −0.006 (2) | −0.024 (2) | −0.005 (2) |
C29 | 0.0259 (16) | 0.0348 (19) | 0.049 (2) | −0.0002 (15) | 0.0071 (15) | 0.0085 (17) |
C30 | 0.051 (2) | 0.053 (3) | 0.043 (2) | −0.010 (2) | −0.0143 (19) | 0.016 (2) |
C31 | 0.044 (2) | 0.044 (2) | 0.051 (2) | −0.0080 (18) | −0.0006 (19) | 0.0082 (19) |
C32 | 0.046 (2) | 0.059 (3) | 0.044 (2) | 0.004 (2) | 0.0073 (19) | 0.007 (2) |
C33 | 0.0372 (19) | 0.048 (2) | 0.035 (2) | −0.0096 (17) | −0.0021 (16) | −0.0033 (17) |
C34 | 0.0369 (19) | 0.045 (2) | 0.0353 (19) | −0.0047 (17) | 0.0038 (16) | −0.0002 (17) |
C35 | 0.041 (2) | 0.045 (2) | 0.046 (2) | 0.0086 (18) | 0.0143 (18) | 0.0183 (19) |
C36 | 0.040 (2) | 0.045 (2) | 0.065 (3) | 0.0150 (18) | 0.007 (2) | 0.022 (2) |
C37 | 0.038 (2) | 0.049 (2) | 0.057 (3) | 0.0124 (19) | 0.0056 (19) | 0.008 (2) |
C38 | 0.0321 (19) | 0.063 (3) | 0.044 (2) | 0.0141 (19) | 0.0011 (17) | −0.006 (2) |
C39 | 0.062 (3) | 0.051 (3) | 0.041 (2) | −0.008 (2) | −0.002 (2) | 0.015 (2) |
Cd1 | 0.03400 (19) | 0.0401 (2) | 0.02684 (18) | 0.000 | −0.00257 (14) | 0.000 |
Cd2 | 0.02667 (17) | 0.0399 (2) | 0.02817 (18) | 0.00210 (14) | 0.00127 (13) | 0.00500 (15) |
Cd3 | 0.02751 (18) | 0.0395 (2) | 0.03127 (18) | 0.000 | 0.00140 (13) | 0.000 |
N1 | 0.066 (3) | 0.066 (3) | 0.056 (2) | 0.016 (2) | 0.000 (2) | −0.009 (2) |
N2 | 0.068 (3) | 0.044 (2) | 0.077 (3) | 0.007 (2) | 0.007 (2) | 0.000 (2) |
N3 | 0.059 (2) | 0.069 (3) | 0.066 (3) | 0.017 (2) | 0.006 (2) | 0.030 (2) |
N4 | 0.0429 (17) | 0.0442 (19) | 0.0331 (16) | 0.0089 (15) | −0.0125 (14) | −0.0065 (15) |
N5 | 0.064 (2) | 0.046 (2) | 0.0431 (19) | 0.0263 (18) | −0.0069 (17) | −0.0085 (16) |
N6 | 0.0353 (15) | 0.0286 (15) | 0.0331 (16) | 0.0107 (12) | −0.0023 (13) | −0.0050 (12) |
N7 | 0.0347 (15) | 0.0433 (19) | 0.0389 (17) | −0.0032 (14) | −0.0014 (14) | 0.0087 (15) |
N8 | 0.052 (2) | 0.058 (2) | 0.047 (2) | 0.0142 (18) | −0.0075 (17) | −0.0033 (18) |
N9 | 0.0428 (18) | 0.058 (2) | 0.0378 (18) | 0.0109 (17) | −0.0069 (15) | 0.0081 (17) |
N10 | 0.0256 (15) | 0.0398 (17) | 0.0424 (18) | 0.0047 (13) | 0.0029 (13) | 0.0008 (14) |
N11 | 0.042 (2) | 0.054 (2) | 0.111 (4) | 0.0047 (19) | −0.007 (2) | 0.024 (3) |
N12 | 0.0271 (15) | 0.051 (2) | 0.0462 (19) | −0.0015 (14) | −0.0021 (14) | 0.0103 (16) |
N13 | 0.0398 (18) | 0.056 (2) | 0.0387 (18) | −0.0072 (16) | 0.0014 (14) | 0.0081 (16) |
N14 | 0.053 (2) | 0.049 (2) | 0.051 (2) | −0.0014 (17) | 0.0050 (17) | 0.0092 (18) |
N15 | 0.0420 (17) | 0.0398 (18) | 0.0337 (16) | −0.0112 (14) | 0.0024 (14) | −0.0009 (14) |
N16 | 0.0261 (14) | 0.0401 (17) | 0.0302 (15) | 0.0030 (12) | −0.0042 (12) | 0.0023 (13) |
N17 | 0.0439 (17) | 0.0418 (18) | 0.0329 (16) | −0.0062 (15) | −0.0021 (14) | −0.0007 (14) |
N18 | 0.0376 (16) | 0.0463 (19) | 0.0292 (15) | −0.0051 (14) | −0.0021 (13) | −0.0070 (14) |
N19 | 0.0322 (15) | 0.0287 (15) | 0.0401 (17) | 0.0051 (12) | 0.0051 (13) | 0.0090 (13) |
N20 | 0.0427 (19) | 0.043 (2) | 0.070 (3) | 0.0112 (16) | 0.0108 (18) | 0.0237 (19) |
N21 | 0.0362 (17) | 0.045 (2) | 0.0454 (19) | 0.0089 (15) | 0.0094 (14) | 0.0111 (16) |
S1 | 0.0801 (9) | 0.0554 (8) | 0.0837 (10) | 0.0053 (7) | 0.0144 (8) | −0.0160 (7) |
S2 | 0.0522 (6) | 0.0599 (7) | 0.0729 (8) | −0.0090 (5) | −0.0032 (6) | 0.0040 (6) |
S3 | 0.0827 (9) | 0.0613 (8) | 0.0837 (10) | 0.0203 (7) | −0.0061 (8) | 0.0130 (7) |
O1 | 0.164 (6) | 0.100 (4) | 0.163 (6) | 0.020 (4) | 0.098 (5) | 0.031 (4) |
O2 | 0.237 (12) | 0.141 (9) | 0.176 (10) | −0.064 (9) | −0.112 (9) | 0.045 (8) |
Geometric parameters (Å, º) top
C1—C2 | 1.406 (5) | C31—N13 | 1.318 (6) |
C1—C6 | 1.402 (5) | C31—N15 | 1.327 (5) |
C1—C7 | 1.514 (5) | C32—N13 | 1.351 (6) |
C2—C3 | 1.389 (5) | C32—N14 | 1.317 (6) |
C2—C12 | 1.514 (5) | C33—N16 | 1.316 (5) |
C3—C4 | 1.404 (5) | C33—N18 | 1.319 (5) |
C3—C11 | 1.515 (5) | C34—N17 | 1.323 (5) |
C4—C5 | 1.405 (5) | C34—N18 | 1.347 (5) |
C4—C10 | 1.512 (5) | C35—N19 | 1.324 (5) |
C5—C6 | 1.398 (5) | C35—N21 | 1.323 (5) |
C5—C9 | 1.517 (5) | C36—N20 | 1.309 (6) |
C6—C8 | 1.515 (5) | C36—N21 | 1.347 (5) |
C7—N6 | 1.474 (4) | C37—N1 | 1.143 (6) |
C9—N10 | 1.471 (5) | C37—S1 | 1.635 (5) |
C11—N7 | 1.470 (5) | C38—N2 | 1.156 (6) |
C13—N4 | 1.347 (5) | C38—S2 | 1.621 (5) |
C13—N5 | 1.317 (5) | C39—N3 | 1.142 (6) |
C14—N4 | 1.326 (5) | C39—S3 | 1.633 (5) |
C14—N6 | 1.326 (5) | Cd1—N1i | 2.302 (4) |
C15—N8 | 1.313 (6) | Cd1—N1 | 2.302 (4) |
C15—N9 | 1.359 (6) | Cd1—N4 | 2.349 (3) |
C16—N7 | 1.318 (6) | Cd1—N4i | 2.349 (3) |
C16—N9 | 1.326 (6) | Cd1—N13 | 2.383 (4) |
C17—N11 | 1.317 (6) | Cd1—N13i | 2.383 (3) |
C17—N12 | 1.324 (6) | Cd2—N2ii | 2.349 (4) |
C18—N10 | 1.318 (5) | Cd2—N2 | 2.349 (4) |
C18—N12 | 1.306 (5) | Cd2—N12ii | 2.355 (3) |
C19—C20 | 1.404 (5) | Cd2—N12 | 2.355 (3) |
C19—C24 | 1.388 (5) | Cd2—N18iii | 2.324 (3) |
C19—C25 | 1.518 (5) | Cd2—N18iv | 2.324 (3) |
C20—C21 | 1.400 (5) | Cd3—N3i | 2.283 (4) |
C20—C26 | 1.506 (5) | Cd3—N3 | 2.283 (4) |
C21—C22 | 1.395 (5) | Cd3—N9v | 2.370 (4) |
C21—C27 | 1.530 (5) | Cd3—N9vi | 2.370 (3) |
C22—C23 | 1.410 (5) | Cd3—N21i | 2.376 (3) |
C22—C28 | 1.509 (5) | Cd3—N21 | 2.376 (3) |
C23—C24 | 1.403 (5) | N5—N6 | 1.346 (4) |
C23—C29 | 1.508 (5) | N7—N8 | 1.356 (5) |
C24—C30 | 1.511 (5) | N10—N11 | 1.369 (5) |
C25—N15 | 1.474 (5) | N14—N15 | 1.355 (5) |
C27—N16 | 1.469 (5) | N16—N17 | 1.360 (5) |
C29—N19 | 1.473 (4) | N19—N20 | 1.354 (4) |
| | | |
C2—C1—C7 | 118.5 (3) | N2ii—Cd2—N12ii | 89.47 (14) |
C6—C1—C2 | 120.8 (3) | N2ii—Cd2—N12 | 90.53 (14) |
C6—C1—C7 | 120.8 (3) | N2—Cd2—N12 | 89.47 (14) |
C1—C2—C12 | 119.8 (4) | N12—Cd2—N12ii | 180.0 |
C3—C2—C1 | 119.3 (3) | N18iii—Cd2—N2 | 87.51 (14) |
C3—C2—C12 | 121.0 (4) | N18iv—Cd2—N2ii | 87.51 (14) |
C2—C3—C4 | 120.8 (3) | N18iii—Cd2—N2ii | 92.49 (14) |
C2—C3—C11 | 119.5 (3) | N18iv—Cd2—N2 | 92.49 (14) |
C4—C3—C11 | 119.7 (4) | N18iv—Cd2—N12ii | 87.31 (12) |
C3—C4—C5 | 119.1 (3) | N18iv—Cd2—N12 | 92.69 (12) |
C3—C4—C10 | 119.5 (4) | N18iii—Cd2—N12 | 87.31 (12) |
C5—C4—C10 | 121.4 (3) | N18iii—Cd2—N12ii | 92.69 (12) |
C4—C5—C9 | 120.0 (3) | N18iv—Cd2—N18iii | 180.0 |
C6—C5—C4 | 120.7 (3) | N3i—Cd3—N3 | 93.7 (3) |
C6—C5—C9 | 119.3 (3) | N3i—Cd3—N9vi | 88.54 (17) |
C1—C6—C8 | 119.9 (3) | N3—Cd3—N9vi | 177.60 (16) |
C5—C6—C1 | 119.0 (3) | N3—Cd3—N9v | 88.54 (17) |
C5—C6—C8 | 121.1 (3) | N3i—Cd3—N9v | 177.60 (16) |
N6—C7—C1 | 111.7 (3) | N3i—Cd3—N21i | 91.10 (13) |
N10—C9—C5 | 113.9 (3) | N3—Cd3—N21 | 91.10 (13) |
N7—C11—C3 | 110.8 (3) | N3—Cd3—N21i | 94.60 (14) |
N5—C13—N4 | 114.4 (4) | N3i—Cd3—N21 | 94.60 (14) |
N4—C14—N6 | 109.9 (3) | N9v—Cd3—N9vi | 89.27 (19) |
N8—C15—N9 | 114.2 (4) | N9v—Cd3—N21i | 89.66 (12) |
N7—C16—N9 | 110.1 (4) | N9vi—Cd3—N21i | 84.41 (13) |
N11—C17—N12 | 114.9 (4) | N9v—Cd3—N21 | 84.41 (13) |
N12—C18—N10 | 111.4 (4) | N9vi—Cd3—N21 | 89.67 (12) |
C20—C19—C25 | 119.5 (3) | N21i—Cd3—N21 | 171.67 (18) |
C24—C19—C20 | 121.0 (3) | C37—N1—Cd1 | 142.8 (4) |
C24—C19—C25 | 119.4 (3) | C38—N2—Cd2 | 141.9 (4) |
C19—C20—C26 | 119.9 (4) | C39—N3—Cd3 | 142.8 (4) |
C21—C20—C19 | 118.9 (3) | C13—N4—Cd1 | 128.1 (3) |
C21—C20—C26 | 121.2 (4) | C14—N4—C13 | 102.9 (3) |
C20—C21—C27 | 119.6 (3) | C14—N4—Cd1 | 128.2 (3) |
C22—C21—C20 | 121.0 (3) | C13—N5—N6 | 102.7 (3) |
C22—C21—C27 | 119.4 (3) | C14—N6—C7 | 129.9 (3) |
C21—C22—C23 | 119.2 (3) | C14—N6—N5 | 110.0 (3) |
C21—C22—C28 | 120.5 (3) | N5—N6—C7 | 120.0 (3) |
C23—C22—C28 | 120.4 (4) | C16—N7—C11 | 129.1 (4) |
C22—C23—C29 | 121.2 (3) | C16—N7—N8 | 110.3 (4) |
C24—C23—C22 | 120.2 (3) | N8—N7—C11 | 120.5 (3) |
C24—C23—C29 | 118.5 (3) | C15—N8—N7 | 102.6 (4) |
C19—C24—C23 | 119.5 (3) | C15—N9—Cd3vii | 132.2 (3) |
C19—C24—C30 | 121.0 (4) | C16—N9—C15 | 102.8 (4) |
C23—C24—C30 | 119.5 (4) | C16—N9—Cd3vii | 123.6 (3) |
N15—C25—C19 | 110.3 (3) | C18—N10—C9 | 130.4 (4) |
N16—C27—C21 | 112.3 (3) | C18—N10—N11 | 108.3 (3) |
N19—C29—C23 | 111.8 (3) | N11—N10—C9 | 121.3 (3) |
N13—C31—N15 | 110.4 (4) | C17—N11—N10 | 102.1 (4) |
N14—C32—N13 | 114.9 (4) | C17—N12—Cd2 | 125.4 (3) |
N16—C33—N18 | 110.8 (4) | C18—N12—C17 | 103.1 (3) |
N17—C34—N18 | 114.6 (4) | C18—N12—Cd2 | 131.4 (3) |
N21—C35—N19 | 110.5 (3) | C31—N13—C32 | 102.7 (4) |
N20—C36—N21 | 114.8 (4) | C31—N13—Cd1 | 123.0 (3) |
N1—C37—S1 | 178.8 (5) | C32—N13—Cd1 | 133.1 (3) |
N2—C38—S2 | 178.7 (5) | C32—N14—N15 | 102.1 (4) |
N3—C39—S3 | 179.0 (5) | C31—N15—C25 | 129.5 (4) |
N1—Cd1—N1i | 91.1 (2) | C31—N15—N14 | 110.0 (3) |
N1i—Cd1—N4i | 91.76 (14) | N14—N15—C25 | 120.5 (3) |
N1—Cd1—N4 | 91.76 (14) | C33—N16—C27 | 129.6 (3) |
N1—Cd1—N4i | 93.75 (14) | C33—N16—N17 | 109.8 (3) |
N1i—Cd1—N4 | 93.75 (14) | N17—N16—C27 | 120.5 (3) |
N1—Cd1—N13 | 89.65 (16) | C34—N17—N16 | 102.0 (3) |
N1i—Cd1—N13i | 89.65 (16) | C33—N18—C34 | 102.8 (3) |
N1—Cd1—N13i | 178.01 (14) | C33—N18—Cd2viii | 128.7 (3) |
N1i—Cd1—N13 | 178.01 (14) | C34—N18—Cd2viii | 128.6 (3) |
N4i—Cd1—N4 | 172.13 (17) | C35—N19—C29 | 130.2 (3) |
N4—Cd1—N13i | 90.01 (12) | C35—N19—N20 | 109.4 (3) |
N4i—Cd1—N13i | 84.40 (12) | N20—N19—C29 | 120.4 (3) |
N4i—Cd1—N13 | 90.01 (12) | C36—N20—N19 | 102.7 (3) |
N4—Cd1—N13 | 84.40 (12) | C35—N21—C36 | 102.5 (3) |
N13—Cd1—N13i | 89.62 (19) | C35—N21—Cd3 | 127.9 (3) |
N2—Cd2—N2ii | 180.0 | C36—N21—Cd3 | 129.1 (3) |
N2—Cd2—N12ii | 90.53 (14) | | |
| | | |
C1—C2—C3—C4 | −5.8 (5) | C24—C19—C20—C26 | −175.5 (4) |
C1—C2—C3—C11 | 171.5 (3) | C24—C19—C25—N15 | −89.7 (4) |
C1—C7—N6—C14 | 15.4 (6) | C24—C23—C29—N19 | 67.9 (4) |
C1—C7—N6—N5 | −164.0 (3) | C25—C19—C20—C21 | −170.8 (3) |
C2—C1—C6—C5 | 4.2 (5) | C25—C19—C20—C26 | 9.4 (5) |
C2—C1—C6—C8 | −174.8 (3) | C25—C19—C24—C23 | 170.7 (3) |
C2—C1—C7—N6 | 71.2 (4) | C25—C19—C24—C30 | −9.7 (5) |
C2—C3—C4—C5 | 5.4 (5) | C26—C20—C21—C22 | 179.3 (4) |
C2—C3—C4—C10 | −173.4 (4) | C26—C20—C21—C27 | −2.0 (5) |
C2—C3—C11—N7 | −91.2 (4) | C27—C21—C22—C23 | 178.3 (3) |
C3—C4—C5—C6 | −0.1 (5) | C27—C21—C22—C28 | −1.0 (5) |
C3—C4—C5—C9 | −178.5 (3) | C27—N16—N17—C34 | 177.3 (3) |
C3—C11—N7—C16 | −111.6 (5) | C28—C22—C23—C24 | −177.8 (4) |
C3—C11—N7—N8 | 65.7 (5) | C28—C22—C23—C29 | 3.3 (5) |
C4—C3—C11—N7 | 86.1 (4) | C29—C23—C24—C19 | 179.6 (3) |
C4—C5—C6—C1 | −4.6 (5) | C29—C23—C24—C30 | 0.0 (5) |
C4—C5—C6—C8 | 174.4 (3) | C29—N19—N20—C36 | 178.5 (4) |
C4—C5—C9—N10 | −86.9 (4) | C32—N14—N15—C25 | −178.3 (3) |
C5—C9—N10—C18 | −107.5 (5) | C32—N14—N15—C31 | −0.2 (5) |
C5—C9—N10—N11 | 70.0 (5) | C33—N16—N17—C34 | 0.2 (4) |
C6—C1—C2—C3 | 0.9 (5) | C35—N19—N20—C36 | 0.1 (5) |
C6—C1—C2—C12 | −179.8 (3) | N4—C13—N5—N6 | 0.7 (6) |
C6—C1—C7—N6 | −108.6 (4) | N4—C14—N6—C7 | −178.2 (4) |
C6—C5—C9—N10 | 94.8 (4) | N4—C14—N6—N5 | 1.2 (5) |
C7—C1—C2—C3 | −178.9 (3) | N5—C13—N4—C14 | 0.0 (6) |
C7—C1—C2—C12 | 0.4 (5) | N5—C13—N4—Cd1 | 170.4 (3) |
C7—C1—C6—C5 | −176.0 (3) | N6—C14—N4—C13 | −0.8 (5) |
C7—C1—C6—C8 | 5.0 (5) | N6—C14—N4—Cd1 | −171.1 (3) |
C9—C5—C6—C1 | 173.8 (3) | N7—C16—N9—C15 | 0.3 (5) |
C9—C5—C6—C8 | −7.3 (5) | N7—C16—N9—Cd3vii | 168.1 (3) |
C9—N10—N11—C17 | 179.5 (4) | N8—C15—N9—C16 | −0.1 (6) |
C10—C4—C5—C6 | 178.6 (4) | N8—C15—N9—Cd3vii | −166.4 (3) |
C10—C4—C5—C9 | 0.3 (5) | N9—C15—N8—N7 | −0.1 (5) |
C11—C3—C4—C5 | −171.9 (3) | N9—C16—N7—C11 | 177.1 (4) |
C11—C3—C4—C10 | 9.3 (5) | N9—C16—N7—N8 | −0.4 (5) |
C11—N7—N8—C15 | −177.5 (4) | N10—C18—N12—C17 | −2.7 (5) |
C12—C2—C3—C4 | 174.9 (3) | N10—C18—N12—Cd2 | 174.4 (3) |
C12—C2—C3—C11 | −7.8 (5) | N11—C17—N12—C18 | 1.1 (7) |
C13—N5—N6—C7 | 178.4 (4) | N11—C17—N12—Cd2 | −176.3 (4) |
C13—N5—N6—C14 | −1.1 (5) | N12—C17—N11—N10 | 0.9 (7) |
C16—N7—N8—C15 | 0.3 (5) | N12—C18—N10—C9 | −178.8 (4) |
C18—N10—N11—C17 | −2.5 (6) | N12—C18—N10—N11 | 3.4 (5) |
C19—C20—C21—C22 | −0.6 (5) | N13—C31—N15—C25 | 177.0 (4) |
C19—C20—C21—C27 | 178.1 (3) | N13—C31—N15—N14 | −0.8 (5) |
C19—C25—N15—C31 | −111.5 (5) | N13—C32—N14—N15 | 1.1 (5) |
C19—C25—N15—N14 | 66.2 (5) | N14—C32—N13—C31 | −1.6 (5) |
C20—C19—C24—C23 | −4.3 (5) | N14—C32—N13—Cd1 | −169.1 (3) |
C20—C19—C24—C30 | 175.2 (4) | N15—C31—N13—C32 | 1.4 (5) |
C20—C19—C25—N15 | 85.4 (4) | N15—C31—N13—Cd1 | 170.5 (3) |
C20—C21—C22—C23 | −3.0 (5) | N16—C33—N18—C34 | 0.6 (5) |
C20—C21—C22—C28 | 177.7 (4) | N16—C33—N18—Cd2viii | 178.7 (3) |
C20—C21—C27—N16 | −90.1 (4) | N17—C34—N18—C33 | −0.4 (5) |
C21—C22—C23—C24 | 3.0 (5) | N17—C34—N18—Cd2viii | −178.6 (3) |
C21—C22—C23—C29 | −175.9 (3) | N18—C33—N16—C27 | −177.3 (3) |
C21—C27—N16—C33 | −116.0 (4) | N18—C33—N16—N17 | −0.5 (5) |
C21—C27—N16—N17 | 67.5 (4) | N18—C34—N17—N16 | 0.1 (5) |
C22—C21—C27—N16 | 88.6 (4) | N19—C35—N21—C36 | −0.1 (5) |
C22—C23—C24—C19 | 0.7 (5) | N19—C35—N21—Cd3 | −173.6 (3) |
C22—C23—C24—C30 | −178.9 (3) | N20—C36—N21—C35 | 0.2 (6) |
C22—C23—C29—N19 | −113.1 (4) | N20—C36—N21—Cd3 | 173.5 (3) |
C23—C29—N19—C35 | 22.4 (6) | N21—C35—N19—C29 | −178.2 (4) |
C23—C29—N19—N20 | −155.7 (4) | N21—C35—N19—N20 | 0.0 (5) |
C24—C19—C20—C21 | 4.3 (5) | N21—C36—N20—N19 | −0.2 (6) |
Symmetry codes: (i) −x+1, y, −z+3/2; (ii) −x+3/2, −y+1/2, −z+1; (iii) −x+3/2, y−1/2, −z+3/2; (iv) x, −y+1, z−1/2; (v) −x+1, y+1, −z+3/2; (vi) x, y+1, z; (vii) x, y−1, z; (viii) −x+3/2, y+1/2, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1A···N2 | 0.90 (2) | 2.16 (3) | 3.038 (7) | 164 (9) |
O1—H1B···S1ii | 0.89 (2) | 2.48 (2) | 3.356 (6) | 169 (10) |
O2—H2A···S3 | 0.89 (2) | 2.48 (3) | 3.344 (10) | 164 (12) |
O2—H2B···N2ix | 0.89 (2) | 2.68 (4) | 3.518 (11) | 158 (10) |
Symmetry codes: (ii) −x+3/2, −y+1/2, −z+1; (ix) x, −y+1, z+1/2. |
Poly[[hexathiocyanatotetrakis{µ
3-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}trizinc(II)] 3.5-hydrate] (polymer2)
top
Crystal data top
[Zn3(SCN)6(C18H21N9)4]·3.5H2O | F(000) = 4268 |
Mr = 2061.40 | Dx = 1.493 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54178 Å |
a = 23.8845 (4) Å | Cell parameters from 10976 reflections |
b = 16.2220 (3) Å | θ = 4.1–70.9° |
c = 23.6679 (4) Å | µ = 5.59 mm−1 |
β = 90.502 (1)° | T = 293 K |
V = 9169.9 (3) Å3 | Prism, colourless |
Z = 4 | 0.26 × 0.17 × 0.13 mm |
Data collection top
Agilent Xcalibur Eos Gemini diffractometer | 8164 independent reflections |
Radiation source: Enhance (Cu) X-ray Source | 7237 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
Detector resolution: 16.2312 pixels mm-1 | θmax = 67.1°, θmin = 3.7° |
ω scans | h = −28→16 |
Absorption correction: gaussian (CrysAlis PRO; Agilent, 2014) | k = −19→15 |
Tmin = 0.597, Tmax = 0.745 | l = −28→28 |
21113 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.053 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.152 | w = 1/[σ2(Fo2) + (0.0948P)2 + 9.3933P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
8164 reflections | Δρmax = 1.81 e Å−3 |
620 parameters | Δρmin = −0.44 e Å−3 |
5 restraints | |
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 | Occ. (<1) |
C1 | 0.55473 (13) | 0.6699 (2) | 0.67949 (14) | 0.0429 (7) | |
C2 | 0.42795 (14) | 0.1730 (2) | 0.69465 (13) | 0.0433 (7) | |
C3 | 0.73898 (13) | 0.5534 (2) | 0.51659 (13) | 0.0438 (7) | |
C4 | 0.53627 (14) | 0.3515 (2) | 0.68987 (14) | 0.0475 (7) | |
H4 | 0.503585 | 0.324907 | 0.700728 | 0.057* | |
C5 | 0.59771 (13) | 0.4423 (2) | 0.68211 (13) | 0.0415 (7) | |
H5 | 0.618221 | 0.490900 | 0.685038 | 0.050* | |
C6 | 0.66444 (13) | 0.3630 (2) | 0.61996 (12) | 0.0400 (7) | |
H6A | 0.684802 | 0.414386 | 0.616244 | 0.048* | |
H6B | 0.654710 | 0.343674 | 0.582340 | 0.048* | |
C7 | 0.70124 (11) | 0.29976 (18) | 0.64917 (11) | 0.0322 (6) | |
C8 | 0.73880 (11) | 0.32541 (17) | 0.69172 (11) | 0.0314 (6) | |
C9 | 0.76694 (11) | 0.26531 (18) | 0.72394 (11) | 0.0305 (5) | |
C10 | 0.75865 (11) | 0.18151 (17) | 0.71330 (11) | 0.0311 (5) | |
C11 | 0.72390 (11) | 0.15765 (17) | 0.66862 (11) | 0.0308 (5) | |
C12 | 0.69512 (11) | 0.21614 (18) | 0.63625 (11) | 0.0327 (6) | |
C13 | 0.65877 (15) | 0.1897 (2) | 0.58706 (14) | 0.0499 (8) | |
H13A | 0.664139 | 0.131968 | 0.580086 | 0.075* | |
H13B | 0.668857 | 0.220532 | 0.554054 | 0.075* | |
H13C | 0.620194 | 0.199824 | 0.595747 | 0.075* | |
C14 | 0.74775 (16) | 0.4163 (2) | 0.70245 (14) | 0.0497 (8) | |
H14A | 0.718220 | 0.436925 | 0.725803 | 0.075* | |
H14B | 0.747605 | 0.445359 | 0.667117 | 0.075* | |
H14C | 0.783103 | 0.424355 | 0.721254 | 0.075* | |
C15 | 0.80611 (12) | 0.2921 (2) | 0.77162 (11) | 0.0359 (6) | |
H15A | 0.835851 | 0.251744 | 0.775713 | 0.043* | |
H15B | 0.823114 | 0.344359 | 0.761733 | 0.043* | |
C16 | 0.78795 (19) | 0.1176 (2) | 0.75005 (16) | 0.0603 (10) | |
H16A | 0.763578 | 0.071271 | 0.755433 | 0.090* | |
H16B | 0.797177 | 0.141523 | 0.786049 | 0.090* | |
H16C | 0.821604 | 0.099691 | 0.731881 | 0.090* | |
C17 | 0.71684 (12) | 0.06728 (18) | 0.65351 (14) | 0.0383 (6) | |
H17A | 0.725267 | 0.059503 | 0.613854 | 0.046* | |
H17B | 0.743226 | 0.034683 | 0.675463 | 0.046* | |
C18 | 0.72621 (12) | 0.3523 (2) | 0.88740 (12) | 0.0383 (6) | |
H18 | 0.700825 | 0.386147 | 0.905849 | 0.046* | |
C19 | 0.78365 (13) | 0.25716 (19) | 0.87292 (12) | 0.0377 (6) | |
H19 | 0.807040 | 0.211682 | 0.877031 | 0.045* | |
C20 | 0.62091 (13) | 0.0666 (2) | 0.69863 (14) | 0.0441 (7) | |
H20 | 0.625702 | 0.111904 | 0.722251 | 0.053* | |
C21 | 0.58811 (14) | −0.0343 (2) | 0.65612 (16) | 0.0506 (8) | |
H21 | 0.563117 | −0.074724 | 0.644141 | 0.061* | |
C22 | 0.44595 (13) | 0.56718 (19) | 0.62970 (13) | 0.0400 (7) | |
H22 | 0.467827 | 0.614246 | 0.625923 | 0.048* | |
C23 | 0.40814 (16) | 0.4609 (2) | 0.66025 (14) | 0.0511 (8) | |
H23 | 0.398388 | 0.417930 | 0.684250 | 0.061* | |
C24 | 0.39827 (12) | 0.56932 (18) | 0.53340 (12) | 0.0355 (6) | |
H24A | 0.358311 | 0.564246 | 0.526602 | 0.043* | |
H24B | 0.417365 | 0.535781 | 0.505633 | 0.043* | |
C25 | 0.41549 (11) | 0.65858 (17) | 0.52618 (10) | 0.0298 (5) | |
C26 | 0.38467 (11) | 0.71943 (18) | 0.55376 (11) | 0.0315 (6) | |
C27 | 0.40001 (11) | 0.80223 (18) | 0.54769 (11) | 0.0315 (6) | |
C28 | 0.44318 (11) | 0.82463 (17) | 0.51054 (11) | 0.0327 (6) | |
C29 | 0.47354 (11) | 0.76247 (18) | 0.48306 (11) | 0.0306 (5) | |
C30 | 0.46104 (11) | 0.67923 (17) | 0.49234 (11) | 0.0306 (5) | |
C31 | 0.49697 (14) | 0.6124 (2) | 0.46662 (16) | 0.0499 (8) | |
H31A | 0.511191 | 0.577130 | 0.496002 | 0.075* | |
H31B | 0.527676 | 0.637122 | 0.446957 | 0.075* | |
H31C | 0.474830 | 0.580454 | 0.440583 | 0.075* | |
C32 | 0.33537 (14) | 0.6958 (2) | 0.59020 (15) | 0.0491 (8) | |
H32A | 0.325497 | 0.639342 | 0.583140 | 0.074* | |
H32B | 0.304041 | 0.730638 | 0.581232 | 0.074* | |
H32C | 0.345333 | 0.702438 | 0.629320 | 0.074* | |
C33 | 0.37174 (12) | 0.8682 (2) | 0.58265 (12) | 0.0401 (7) | |
H33A | 0.369433 | 0.918930 | 0.561088 | 0.048* | |
H33B | 0.333966 | 0.850917 | 0.591617 | 0.048* | |
C34 | 0.45549 (15) | 0.9148 (2) | 0.50016 (16) | 0.0505 (8) | |
H34A | 0.473631 | 0.937930 | 0.532873 | 0.076* | |
H34B | 0.421081 | 0.943700 | 0.492916 | 0.076* | |
H34C | 0.479577 | 0.920123 | 0.468100 | 0.076* | |
C35 | 0.51939 (12) | 0.7856 (2) | 0.44197 (12) | 0.0381 (6) | |
H35A | 0.522268 | 0.742795 | 0.413563 | 0.046* | |
H35B | 0.508851 | 0.836300 | 0.422878 | 0.046* | |
C36 | 0.43976 (14) | 0.8586 (2) | 0.71371 (13) | 0.0479 (8) | |
H36 | 0.450048 | 0.832719 | 0.747296 | 0.057* | |
C37 | 0.43328 (14) | 0.9480 (2) | 0.65033 (13) | 0.0439 (7) | |
H37 | 0.436553 | 0.996009 | 0.629184 | 0.053* | |
C38 | 0.62019 (12) | 0.75157 (19) | 0.46475 (13) | 0.0387 (7) | |
H38 | 0.622667 | 0.703022 | 0.444020 | 0.046* | |
C39 | 0.63776 (14) | 0.8507 (2) | 0.51772 (16) | 0.0541 (9) | |
H39 | 0.656963 | 0.885860 | 0.542132 | 0.065* | |
N1 | 0.54964 (13) | 0.61723 (19) | 0.71168 (12) | 0.0506 (7) | |
N2 | 0.46122 (12) | 0.12175 (19) | 0.69953 (13) | 0.0503 (7) | |
N3 | 0.72797 (13) | 0.6229 (2) | 0.52229 (12) | 0.0528 (7) | |
N4 | 0.54953 (10) | 0.42900 (17) | 0.70694 (10) | 0.0393 (5) | |
N5 | 0.57324 (12) | 0.31732 (18) | 0.65694 (12) | 0.0487 (6) | |
N6 | 0.61302 (10) | 0.37711 (16) | 0.65237 (10) | 0.0374 (5) | |
N7 | 0.77747 (9) | 0.30081 (15) | 0.82557 (9) | 0.0327 (5) | |
N8 | 0.74012 (11) | 0.36301 (17) | 0.83454 (10) | 0.0403 (6) | |
N9 | 0.75193 (10) | 0.28757 (16) | 0.91302 (10) | 0.0367 (5) | |
N10 | 0.65966 (10) | 0.03812 (15) | 0.66449 (10) | 0.0365 (5) | |
N11 | 0.63927 (12) | −0.02843 (19) | 0.63633 (14) | 0.0550 (8) | |
N12 | 0.57464 (11) | 0.02296 (16) | 0.69514 (11) | 0.0396 (6) | |
N13 | 0.44495 (11) | 0.52006 (16) | 0.67518 (10) | 0.0378 (5) | |
N14 | 0.38710 (13) | 0.46872 (18) | 0.60901 (12) | 0.0511 (7) | |
N15 | 0.41173 (10) | 0.53846 (15) | 0.59038 (10) | 0.0346 (5) | |
N16 | 0.40350 (10) | 0.88263 (16) | 0.63510 (10) | 0.0377 (5) | |
N17 | 0.40675 (13) | 0.8241 (2) | 0.67587 (12) | 0.0515 (7) | |
N18 | 0.45754 (10) | 0.93516 (17) | 0.69957 (10) | 0.0400 (6) | |
N19 | 0.57430 (10) | 0.79708 (16) | 0.46876 (10) | 0.0374 (5) | |
N20 | 0.58503 (12) | 0.8619 (2) | 0.50361 (15) | 0.0576 (8) | |
N21 | 0.66183 (10) | 0.78419 (17) | 0.49400 (11) | 0.0398 (6) | |
S1 | 0.56153 (5) | 0.74219 (6) | 0.63164 (5) | 0.0645 (3) | |
S2 | 0.37934 (5) | 0.24334 (6) | 0.68865 (5) | 0.0636 (3) | |
S3 | 0.75446 (4) | 0.45627 (6) | 0.50905 (5) | 0.0599 (3) | |
Zn1 | 0.500000 | 0.52520 (3) | 0.750000 | 0.03436 (15) | |
Zn2 | 0.750000 | 0.750000 | 0.500000 | 0.03252 (15) | |
Zn3 | 0.500000 | 0.03041 (3) | 0.750000 | 0.03376 (15) | |
O1 | 0.6147 (2) | 0.5693 (3) | 0.5745 (3) | 0.1308 (19) | |
H1A | 0.599 (4) | 0.614 (3) | 0.587 (4) | 0.196* | |
H1B | 0.642 (3) | 0.586 (6) | 0.554 (3) | 0.196* | |
O2 | 0.8252 (4) | 0.5716 (4) | 0.6280 (3) | 0.140 (3) | 0.75 |
H2A | 0.832 (6) | 0.618 (4) | 0.644 (6) | 0.211* | 0.75 |
H2B | 0.797 (3) | 0.588 (9) | 0.608 (4) | 0.211* | 0.75 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.0400 (15) | 0.0417 (18) | 0.0469 (17) | −0.0081 (13) | 0.0031 (12) | −0.0064 (14) |
C2 | 0.0523 (18) | 0.0408 (17) | 0.0369 (15) | −0.0063 (15) | −0.0009 (13) | 0.0101 (13) |
C3 | 0.0358 (15) | 0.054 (2) | 0.0411 (16) | −0.0070 (14) | −0.0028 (12) | 0.0036 (14) |
C4 | 0.0459 (17) | 0.0490 (19) | 0.0476 (17) | −0.0053 (14) | 0.0067 (14) | −0.0056 (14) |
C5 | 0.0431 (16) | 0.0370 (16) | 0.0445 (16) | 0.0033 (13) | 0.0034 (13) | −0.0037 (13) |
C6 | 0.0441 (16) | 0.0445 (17) | 0.0316 (13) | 0.0111 (13) | 0.0056 (11) | 0.0042 (12) |
C7 | 0.0335 (13) | 0.0360 (15) | 0.0271 (12) | 0.0051 (11) | 0.0050 (10) | 0.0008 (11) |
C8 | 0.0402 (14) | 0.0261 (13) | 0.0279 (12) | 0.0001 (11) | 0.0073 (10) | −0.0025 (10) |
C9 | 0.0313 (13) | 0.0352 (14) | 0.0249 (12) | −0.0031 (11) | 0.0041 (10) | −0.0013 (10) |
C10 | 0.0342 (13) | 0.0297 (14) | 0.0294 (12) | 0.0018 (11) | 0.0038 (10) | 0.0035 (10) |
C11 | 0.0288 (12) | 0.0269 (13) | 0.0369 (14) | −0.0017 (10) | 0.0082 (10) | −0.0025 (11) |
C12 | 0.0306 (13) | 0.0397 (16) | 0.0279 (13) | 0.0016 (11) | 0.0033 (10) | −0.0044 (11) |
C13 | 0.0523 (18) | 0.055 (2) | 0.0426 (17) | 0.0068 (16) | −0.0116 (14) | −0.0135 (15) |
C14 | 0.072 (2) | 0.0289 (16) | 0.0484 (18) | −0.0021 (15) | −0.0056 (16) | −0.0009 (13) |
C15 | 0.0335 (14) | 0.0442 (16) | 0.0301 (13) | −0.0060 (12) | 0.0015 (11) | −0.0013 (12) |
C16 | 0.084 (3) | 0.0386 (19) | 0.058 (2) | 0.0077 (18) | −0.0255 (19) | 0.0078 (16) |
C17 | 0.0344 (14) | 0.0302 (15) | 0.0503 (17) | −0.0017 (11) | 0.0074 (12) | −0.0078 (12) |
C18 | 0.0384 (14) | 0.0440 (17) | 0.0324 (14) | 0.0079 (13) | 0.0021 (11) | 0.0005 (12) |
C19 | 0.0391 (15) | 0.0419 (17) | 0.0320 (14) | 0.0073 (12) | 0.0012 (12) | 0.0036 (12) |
C20 | 0.0434 (16) | 0.0408 (17) | 0.0483 (17) | −0.0079 (13) | 0.0117 (13) | −0.0154 (14) |
C21 | 0.0450 (17) | 0.0450 (19) | 0.062 (2) | −0.0163 (14) | 0.0106 (15) | −0.0213 (16) |
C22 | 0.0472 (16) | 0.0322 (15) | 0.0405 (15) | −0.0135 (13) | −0.0089 (12) | 0.0067 (12) |
C23 | 0.063 (2) | 0.0439 (19) | 0.0462 (18) | −0.0203 (16) | −0.0066 (15) | 0.0155 (14) |
C24 | 0.0423 (15) | 0.0314 (15) | 0.0327 (14) | −0.0075 (12) | −0.0053 (11) | 0.0018 (11) |
C25 | 0.0336 (13) | 0.0290 (14) | 0.0268 (12) | −0.0034 (10) | −0.0048 (10) | 0.0027 (10) |
C26 | 0.0295 (13) | 0.0371 (15) | 0.0279 (13) | −0.0044 (11) | 0.0006 (10) | −0.0002 (11) |
C27 | 0.0290 (12) | 0.0361 (14) | 0.0294 (13) | 0.0014 (11) | −0.0037 (10) | −0.0048 (11) |
C28 | 0.0327 (13) | 0.0291 (14) | 0.0362 (14) | −0.0052 (11) | −0.0058 (11) | 0.0049 (11) |
C29 | 0.0266 (12) | 0.0366 (14) | 0.0284 (13) | −0.0014 (11) | −0.0008 (10) | 0.0037 (11) |
C30 | 0.0293 (12) | 0.0328 (14) | 0.0297 (12) | 0.0013 (11) | −0.0031 (10) | 0.0013 (10) |
C31 | 0.0495 (18) | 0.0380 (17) | 0.062 (2) | 0.0075 (14) | 0.0117 (15) | −0.0013 (15) |
C32 | 0.0426 (17) | 0.0515 (19) | 0.0536 (19) | −0.0118 (15) | 0.0169 (14) | −0.0077 (15) |
C33 | 0.0360 (14) | 0.0425 (17) | 0.0417 (15) | 0.0051 (12) | −0.0066 (12) | −0.0094 (13) |
C34 | 0.0543 (19) | 0.0312 (16) | 0.066 (2) | −0.0042 (14) | 0.0037 (16) | 0.0049 (15) |
C35 | 0.0340 (14) | 0.0463 (18) | 0.0340 (14) | −0.0053 (12) | 0.0021 (11) | 0.0068 (12) |
C36 | 0.0535 (18) | 0.053 (2) | 0.0369 (15) | −0.0112 (15) | −0.0049 (13) | 0.0053 (14) |
C37 | 0.0516 (18) | 0.0390 (17) | 0.0409 (16) | −0.0034 (14) | −0.0047 (13) | −0.0014 (13) |
C38 | 0.0356 (15) | 0.0416 (17) | 0.0391 (15) | −0.0019 (12) | 0.0035 (12) | −0.0099 (12) |
C39 | 0.0391 (17) | 0.054 (2) | 0.070 (2) | −0.0046 (15) | −0.0003 (15) | −0.0206 (17) |
N1 | 0.0575 (17) | 0.0461 (16) | 0.0481 (15) | −0.0099 (13) | 0.0030 (12) | 0.0025 (13) |
N2 | 0.0512 (16) | 0.0441 (16) | 0.0555 (16) | 0.0037 (13) | −0.0009 (12) | 0.0108 (13) |
N3 | 0.0579 (17) | 0.0490 (18) | 0.0515 (16) | −0.0088 (14) | 0.0043 (13) | −0.0005 (13) |
N4 | 0.0376 (12) | 0.0430 (14) | 0.0373 (12) | 0.0041 (11) | 0.0024 (10) | −0.0053 (11) |
N5 | 0.0526 (15) | 0.0435 (16) | 0.0500 (15) | −0.0001 (12) | 0.0079 (12) | −0.0086 (12) |
N6 | 0.0405 (13) | 0.0383 (13) | 0.0333 (12) | 0.0071 (10) | 0.0007 (9) | −0.0001 (10) |
N7 | 0.0327 (11) | 0.0361 (12) | 0.0292 (11) | −0.0012 (10) | −0.0015 (9) | −0.0014 (9) |
N8 | 0.0461 (14) | 0.0411 (14) | 0.0338 (12) | 0.0065 (11) | −0.0001 (10) | 0.0024 (10) |
N9 | 0.0372 (12) | 0.0447 (14) | 0.0282 (11) | 0.0054 (10) | 0.0015 (9) | 0.0061 (10) |
N10 | 0.0392 (13) | 0.0298 (12) | 0.0405 (13) | −0.0057 (10) | 0.0055 (10) | −0.0095 (10) |
N11 | 0.0505 (16) | 0.0465 (17) | 0.0680 (19) | −0.0121 (13) | 0.0124 (14) | −0.0266 (14) |
N12 | 0.0405 (13) | 0.0347 (13) | 0.0436 (14) | −0.0048 (10) | 0.0074 (10) | −0.0042 (10) |
N13 | 0.0450 (13) | 0.0340 (13) | 0.0343 (12) | −0.0041 (10) | −0.0040 (10) | 0.0054 (10) |
N14 | 0.0617 (17) | 0.0423 (16) | 0.0492 (15) | −0.0249 (13) | −0.0102 (13) | 0.0140 (12) |
N15 | 0.0384 (12) | 0.0298 (12) | 0.0354 (12) | −0.0103 (10) | −0.0027 (9) | 0.0053 (9) |
N16 | 0.0360 (12) | 0.0391 (14) | 0.0378 (12) | 0.0016 (10) | −0.0012 (10) | −0.0083 (10) |
N17 | 0.0566 (16) | 0.0542 (18) | 0.0435 (14) | −0.0164 (14) | −0.0033 (12) | 0.0034 (13) |
N18 | 0.0379 (12) | 0.0441 (15) | 0.0380 (13) | −0.0049 (11) | −0.0018 (10) | −0.0057 (11) |
N19 | 0.0337 (12) | 0.0406 (13) | 0.0381 (13) | −0.0069 (10) | 0.0064 (9) | −0.0023 (10) |
N20 | 0.0416 (15) | 0.0491 (17) | 0.082 (2) | −0.0022 (13) | 0.0012 (14) | −0.0211 (16) |
N21 | 0.0328 (12) | 0.0464 (15) | 0.0402 (13) | −0.0024 (10) | 0.0025 (10) | −0.0089 (11) |
S1 | 0.0775 (7) | 0.0476 (5) | 0.0688 (6) | −0.0077 (4) | 0.0124 (5) | 0.0131 (4) |
S2 | 0.0717 (6) | 0.0480 (5) | 0.0709 (6) | 0.0160 (4) | −0.0045 (5) | 0.0095 (4) |
S3 | 0.0581 (5) | 0.0484 (5) | 0.0731 (6) | 0.0069 (4) | −0.0034 (4) | 0.0012 (4) |
Zn1 | 0.0385 (3) | 0.0347 (3) | 0.0299 (3) | 0.000 | 0.0003 (2) | 0.000 |
Zn2 | 0.0325 (3) | 0.0381 (3) | 0.0270 (3) | −0.0042 (2) | 0.0034 (2) | −0.0048 (2) |
Zn3 | 0.0340 (3) | 0.0326 (3) | 0.0347 (3) | 0.000 | 0.0008 (2) | 0.000 |
O1 | 0.149 (4) | 0.097 (3) | 0.148 (4) | −0.012 (3) | 0.084 (3) | −0.024 (3) |
O2 | 0.182 (7) | 0.086 (4) | 0.152 (6) | −0.035 (4) | −0.097 (5) | 0.016 (4) |
Geometric parameters (Å, º) top
C1—N1 | 1.152 (4) | C24—H24B | 0.9700 |
C1—S1 | 1.639 (3) | C24—C25 | 1.515 (4) |
C2—N2 | 1.155 (4) | C24—N15 | 1.471 (3) |
C2—S2 | 1.633 (4) | C25—C26 | 1.397 (4) |
C3—N3 | 1.166 (5) | C25—C30 | 1.397 (4) |
C3—S3 | 1.628 (4) | C26—C27 | 1.400 (4) |
C4—H4 | 0.9300 | C26—C32 | 1.515 (4) |
C4—N4 | 1.357 (4) | C27—C28 | 1.409 (4) |
C4—N5 | 1.306 (4) | C27—C33 | 1.515 (4) |
C5—H5 | 0.9300 | C28—C29 | 1.405 (4) |
C5—N4 | 1.315 (4) | C28—C34 | 1.513 (4) |
C5—N6 | 1.324 (4) | C29—C30 | 1.401 (4) |
C6—H6A | 0.9700 | C29—C35 | 1.518 (4) |
C6—H6B | 0.9700 | C30—C31 | 1.514 (4) |
C6—C7 | 1.514 (4) | C31—H31A | 0.9600 |
C6—N6 | 1.472 (4) | C31—H31B | 0.9600 |
C7—C8 | 1.406 (4) | C31—H31C | 0.9600 |
C7—C12 | 1.398 (4) | C32—H32A | 0.9600 |
C8—C9 | 1.405 (4) | C32—H32B | 0.9600 |
C8—C14 | 1.511 (4) | C32—H32C | 0.9600 |
C9—C10 | 1.396 (4) | C33—H33A | 0.9700 |
C9—C15 | 1.523 (4) | C33—H33B | 0.9700 |
C10—C11 | 1.393 (4) | C33—N16 | 1.468 (4) |
C10—C16 | 1.520 (4) | C34—H34A | 0.9600 |
C11—C12 | 1.397 (4) | C34—H34B | 0.9600 |
C11—C17 | 1.518 (4) | C34—H34C | 0.9600 |
C12—C13 | 1.508 (4) | C35—H35A | 0.9700 |
C13—H13A | 0.9600 | C35—H35B | 0.9700 |
C13—H13B | 0.9600 | C35—N19 | 1.463 (4) |
C13—H13C | 0.9600 | C36—H36 | 0.9300 |
C14—H14A | 0.9600 | C36—N17 | 1.313 (4) |
C14—H14B | 0.9600 | C36—N18 | 1.356 (4) |
C14—H14C | 0.9600 | C37—H37 | 0.9300 |
C15—H15A | 0.9700 | C37—N16 | 1.325 (4) |
C15—H15B | 0.9700 | C37—N18 | 1.314 (4) |
C15—N7 | 1.461 (3) | C38—H38 | 0.9300 |
C16—H16A | 0.9600 | C38—N19 | 1.325 (4) |
C16—H16B | 0.9600 | C38—N21 | 1.318 (4) |
C16—H16C | 0.9600 | C39—H39 | 0.9300 |
C17—H17A | 0.9700 | C39—N20 | 1.313 (5) |
C17—H17B | 0.9700 | C39—N21 | 1.347 (4) |
C17—N10 | 1.471 (4) | N1—Zn1 | 2.116 (3) |
C18—H18 | 0.9300 | N2—Zn3 | 2.112 (3) |
C18—N8 | 1.309 (4) | N3—Zn2 | 2.194 (3) |
C18—N9 | 1.356 (4) | N4—Zn1 | 2.212 (3) |
C19—H19 | 0.9300 | N5—N6 | 1.363 (4) |
C19—N7 | 1.333 (4) | N7—N8 | 1.365 (3) |
C19—N9 | 1.316 (4) | N9—Zn2i | 2.148 (2) |
C20—H20 | 0.9300 | N10—N11 | 1.357 (4) |
C20—N10 | 1.317 (4) | N12—Zn3 | 2.218 (2) |
C20—N12 | 1.314 (4) | N13—Zn1 | 2.198 (2) |
C21—H21 | 0.9300 | N14—N15 | 1.351 (3) |
C21—N11 | 1.316 (4) | N16—N17 | 1.356 (4) |
C21—N12 | 1.350 (4) | N18—Zn3ii | 2.195 (3) |
C22—H22 | 0.9300 | N19—N20 | 1.359 (4) |
C22—N13 | 1.321 (4) | N21—Zn2 | 2.181 (2) |
C22—N15 | 1.318 (4) | O1—H1A | 0.87 (2) |
C23—H23 | 0.9300 | O1—H1B | 0.86 (2) |
C23—N13 | 1.347 (4) | O2—H2A | 0.85 (2) |
C23—N14 | 1.315 (4) | O2—H2B | 0.859 (19) |
C24—H24A | 0.9700 | | |
| | | |
N1—C1—S1 | 177.7 (3) | N16—C33—C27 | 110.2 (2) |
N2—C2—S2 | 178.0 (3) | N16—C33—H33A | 109.6 |
N3—C3—S3 | 179.6 (4) | N16—C33—H33B | 109.6 |
N4—C4—H4 | 122.8 | C28—C34—H34A | 109.5 |
N5—C4—H4 | 122.8 | C28—C34—H34B | 109.5 |
N5—C4—N4 | 114.4 (3) | C28—C34—H34C | 109.5 |
N4—C5—H5 | 124.7 | H34A—C34—H34B | 109.5 |
N4—C5—N6 | 110.7 (3) | H34A—C34—H34C | 109.5 |
N6—C5—H5 | 124.7 | H34B—C34—H34C | 109.5 |
H6A—C6—H6B | 108.1 | C29—C35—H35A | 108.8 |
C7—C6—H6A | 109.5 | C29—C35—H35B | 108.8 |
C7—C6—H6B | 109.5 | H35A—C35—H35B | 107.7 |
N6—C6—H6A | 109.5 | N19—C35—C29 | 113.7 (2) |
N6—C6—H6B | 109.5 | N19—C35—H35A | 108.8 |
N6—C6—C7 | 110.6 (2) | N19—C35—H35B | 108.8 |
C8—C7—C6 | 119.4 (3) | N17—C36—H36 | 122.9 |
C12—C7—C6 | 119.9 (3) | N17—C36—N18 | 114.2 (3) |
C12—C7—C8 | 120.6 (3) | N18—C36—H36 | 122.9 |
C7—C8—C14 | 119.8 (3) | N16—C37—H37 | 124.9 |
C9—C8—C7 | 118.9 (3) | N18—C37—H37 | 124.9 |
C9—C8—C14 | 121.3 (3) | N18—C37—N16 | 110.3 (3) |
C8—C9—C15 | 119.5 (3) | N19—C38—H38 | 124.5 |
C10—C9—C8 | 120.7 (2) | N21—C38—H38 | 124.5 |
C10—C9—C15 | 119.8 (3) | N21—C38—N19 | 111.1 (3) |
C9—C10—C16 | 119.8 (3) | N20—C39—H39 | 122.7 |
C11—C10—C9 | 119.3 (2) | N20—C39—N21 | 114.6 (3) |
C11—C10—C16 | 120.9 (3) | N21—C39—H39 | 122.7 |
C10—C11—C12 | 121.0 (3) | C1—N1—Zn1 | 150.4 (3) |
C10—C11—C17 | 120.7 (3) | C2—N2—Zn3 | 149.2 (3) |
C12—C11—C17 | 118.3 (2) | C3—N3—Zn2 | 145.7 (3) |
C7—C12—C13 | 120.2 (3) | C4—N4—Zn1 | 131.8 (2) |
C11—C12—C7 | 119.3 (2) | C5—N4—C4 | 102.8 (3) |
C11—C12—C13 | 120.5 (3) | C5—N4—Zn1 | 124.3 (2) |
C12—C13—H13A | 109.5 | C4—N5—N6 | 102.8 (3) |
C12—C13—H13B | 109.5 | C5—N6—C6 | 129.6 (3) |
C12—C13—H13C | 109.5 | C5—N6—N5 | 109.3 (2) |
H13A—C13—H13B | 109.5 | N5—N6—C6 | 121.1 (3) |
H13A—C13—H13C | 109.5 | C19—N7—C15 | 129.4 (3) |
H13B—C13—H13C | 109.5 | C19—N7—N8 | 109.2 (2) |
C8—C14—H14A | 109.5 | N8—N7—C15 | 121.3 (2) |
C8—C14—H14B | 109.5 | C18—N8—N7 | 102.8 (2) |
C8—C14—H14C | 109.5 | C18—N9—Zn2i | 129.39 (19) |
H14A—C14—H14B | 109.5 | C19—N9—C18 | 103.2 (2) |
H14A—C14—H14C | 109.5 | C19—N9—Zn2i | 127.0 (2) |
H14B—C14—H14C | 109.5 | C20—N10—C17 | 130.8 (2) |
C9—C15—H15A | 109.0 | C20—N10—N11 | 109.2 (3) |
C9—C15—H15B | 109.0 | N11—N10—C17 | 119.9 (2) |
H15A—C15—H15B | 107.8 | C21—N11—N10 | 102.3 (3) |
N7—C15—C9 | 112.7 (2) | C20—N12—C21 | 102.0 (3) |
N7—C15—H15A | 109.0 | C20—N12—Zn3 | 127.9 (2) |
N7—C15—H15B | 109.0 | C21—N12—Zn3 | 129.5 (2) |
C10—C16—H16A | 109.5 | C22—N13—C23 | 102.4 (2) |
C10—C16—H16B | 109.5 | C22—N13—Zn1 | 128.3 (2) |
C10—C16—H16C | 109.5 | C23—N13—Zn1 | 128.5 (2) |
H16A—C16—H16B | 109.5 | C23—N14—N15 | 102.6 (2) |
H16A—C16—H16C | 109.5 | C22—N15—C24 | 131.0 (2) |
H16B—C16—H16C | 109.5 | C22—N15—N14 | 109.5 (2) |
C11—C17—H17A | 109.3 | N14—N15—C24 | 119.5 (2) |
C11—C17—H17B | 109.3 | C37—N16—C33 | 129.1 (3) |
H17A—C17—H17B | 107.9 | C37—N16—N17 | 109.9 (2) |
N10—C17—C11 | 111.7 (2) | N17—N16—C33 | 121.0 (3) |
N10—C17—H17A | 109.3 | C36—N17—N16 | 102.5 (3) |
N10—C17—H17B | 109.3 | C36—N18—Zn3ii | 130.9 (2) |
N8—C18—H18 | 122.8 | C37—N18—C36 | 103.1 (3) |
N8—C18—N9 | 114.4 (3) | C37—N18—Zn3ii | 124.7 (2) |
N9—C18—H18 | 122.8 | C38—N19—C35 | 129.6 (3) |
N7—C19—H19 | 124.8 | C38—N19—N20 | 108.8 (2) |
N9—C19—H19 | 124.8 | N20—N19—C35 | 121.6 (3) |
N9—C19—N7 | 110.3 (3) | C39—N20—N19 | 102.9 (3) |
N10—C20—H20 | 124.2 | C38—N21—C39 | 102.6 (3) |
N12—C20—H20 | 124.2 | C38—N21—Zn2 | 131.0 (2) |
N12—C20—N10 | 111.6 (3) | C39—N21—Zn2 | 126.3 (2) |
N11—C21—H21 | 122.5 | N1—Zn1—N1iii | 90.24 (17) |
N11—C21—N12 | 115.0 (3) | N1iii—Zn1—N4 | 177.66 (10) |
N12—C21—H21 | 122.5 | N1iii—Zn1—N4iii | 89.79 (11) |
N13—C22—H22 | 124.6 | N1—Zn1—N4iii | 177.66 (10) |
N15—C22—H22 | 124.6 | N1—Zn1—N4 | 89.79 (11) |
N15—C22—N13 | 110.8 (3) | N1iii—Zn1—N13 | 92.22 (10) |
N13—C23—H23 | 122.7 | N1—Zn1—N13 | 90.85 (10) |
N14—C23—H23 | 122.7 | N1—Zn1—N13iii | 92.21 (10) |
N14—C23—N13 | 114.6 (3) | N1iii—Zn1—N13iii | 90.85 (10) |
H24A—C24—H24B | 107.9 | N4iii—Zn1—N4 | 90.28 (14) |
C25—C24—H24A | 109.3 | N13—Zn1—N4 | 85.45 (9) |
C25—C24—H24B | 109.3 | N13iii—Zn1—N4 | 91.48 (9) |
N15—C24—H24A | 109.3 | N13iii—Zn1—N4iii | 85.45 (9) |
N15—C24—H24B | 109.3 | N13—Zn1—N4iii | 91.48 (9) |
N15—C24—C25 | 111.8 (2) | N13—Zn1—N13iii | 175.65 (13) |
C26—C25—C24 | 118.6 (2) | N3—Zn2—N3iv | 180.0 |
C26—C25—C30 | 121.0 (3) | N9v—Zn2—N3iv | 91.67 (11) |
C30—C25—C24 | 120.5 (3) | N9vi—Zn2—N3iv | 88.33 (11) |
C25—C26—C27 | 119.4 (2) | N9vi—Zn2—N3 | 91.67 (11) |
C25—C26—C32 | 120.2 (3) | N9v—Zn2—N3 | 88.33 (11) |
C27—C26—C32 | 120.4 (3) | N9v—Zn2—N9vi | 180.0 |
C26—C27—C28 | 120.4 (3) | N9vi—Zn2—N21iv | 92.21 (9) |
C26—C27—C33 | 120.2 (3) | N9v—Zn2—N21 | 92.21 (9) |
C28—C27—C33 | 119.4 (3) | N9v—Zn2—N21iv | 87.79 (9) |
C27—C28—C34 | 119.7 (3) | N9vi—Zn2—N21 | 87.79 (9) |
C29—C28—C27 | 119.2 (3) | N21—Zn2—N3iv | 88.79 (11) |
C29—C28—C34 | 121.1 (3) | N21—Zn2—N3 | 91.22 (11) |
C28—C29—C35 | 119.8 (3) | N21iv—Zn2—N3iv | 91.21 (11) |
C30—C29—C28 | 120.5 (2) | N21iv—Zn2—N3 | 88.79 (11) |
C30—C29—C35 | 119.7 (3) | N21—Zn2—N21iv | 180.0 |
C25—C30—C29 | 119.3 (3) | N2iii—Zn3—N2 | 90.90 (17) |
C25—C30—C31 | 120.4 (3) | N2iii—Zn3—N12 | 91.06 (10) |
C29—C30—C31 | 120.3 (3) | N2iii—Zn3—N12iii | 93.32 (11) |
C30—C31—H31A | 109.5 | N2—Zn3—N12 | 93.32 (11) |
C30—C31—H31B | 109.5 | N2—Zn3—N12iii | 91.06 (10) |
C30—C31—H31C | 109.5 | N2iii—Zn3—N18vii | 178.15 (11) |
H31A—C31—H31B | 109.5 | N2—Zn3—N18viii | 178.15 (11) |
H31A—C31—H31C | 109.5 | N2—Zn3—N18vii | 89.32 (11) |
H31B—C31—H31C | 109.5 | N2iii—Zn3—N18viii | 89.32 (11) |
C26—C32—H32A | 109.5 | N12iii—Zn3—N12 | 173.75 (14) |
C26—C32—H32B | 109.5 | N18viii—Zn3—N12iii | 90.76 (9) |
C26—C32—H32C | 109.5 | N18viii—Zn3—N12 | 84.84 (10) |
H32A—C32—H32B | 109.5 | N18vii—Zn3—N12iii | 84.84 (10) |
H32A—C32—H32C | 109.5 | N18vii—Zn3—N12 | 90.76 (9) |
H32B—C32—H32C | 109.5 | N18vii—Zn3—N18viii | 90.52 (14) |
C27—C33—H33A | 109.6 | H1A—O1—H1B | 104 (9) |
C27—C33—H33B | 109.6 | H2A—O2—H2B | 97 (10) |
H33A—C33—H33B | 108.1 | | |
| | | |
C4—N5—N6—C5 | −0.2 (3) | C29—C35—N19—C38 | 111.0 (4) |
C4—N5—N6—C6 | 177.7 (3) | C29—C35—N19—N20 | −69.3 (4) |
C6—C7—C8—C9 | 171.1 (2) | C30—C25—C26—C27 | −0.5 (4) |
C6—C7—C8—C14 | −8.2 (4) | C30—C25—C26—C32 | 179.9 (3) |
C6—C7—C12—C11 | −171.6 (2) | C30—C29—C35—N19 | −93.3 (3) |
C6—C7—C12—C13 | 9.7 (4) | C32—C26—C27—C28 | −175.3 (3) |
C7—C6—N6—C5 | 109.1 (3) | C32—C26—C27—C33 | 7.0 (4) |
C7—C6—N6—N5 | −68.3 (3) | C33—C27—C28—C29 | 172.8 (2) |
C7—C8—C9—C10 | 1.2 (4) | C33—C27—C28—C34 | −8.1 (4) |
C7—C8—C9—C15 | −177.7 (2) | C33—N16—N17—C36 | 177.6 (3) |
C8—C7—C12—C11 | 4.3 (4) | C34—C28—C29—C30 | −178.9 (3) |
C8—C7—C12—C13 | −174.4 (3) | C34—C28—C29—C35 | −0.3 (4) |
C8—C9—C10—C11 | 2.8 (4) | C35—C29—C30—C25 | −174.2 (2) |
C8—C9—C10—C16 | −177.8 (3) | C35—C29—C30—C31 | 6.6 (4) |
C8—C9—C15—N7 | 89.4 (3) | C35—N19—N20—C39 | −179.1 (3) |
C9—C10—C11—C12 | −3.3 (4) | C37—N16—N17—C36 | −0.8 (4) |
C9—C10—C11—C17 | 176.1 (2) | C38—N19—N20—C39 | 0.7 (4) |
C9—C15—N7—C19 | 114.0 (3) | N4—C4—N5—N6 | −0.2 (4) |
C9—C15—N7—N8 | −69.8 (3) | N4—C5—N6—C6 | −177.1 (3) |
C10—C9—C15—N7 | −89.5 (3) | N4—C5—N6—N5 | 0.5 (4) |
C10—C11—C12—C7 | −0.2 (4) | N5—C4—N4—C5 | 0.4 (4) |
C10—C11—C12—C13 | 178.4 (3) | N5—C4—N4—Zn1 | 168.6 (2) |
C10—C11—C17—N10 | 113.1 (3) | N6—C5—N4—C4 | −0.5 (3) |
C11—C17—N10—C20 | −22.7 (5) | N6—C5—N4—Zn1 | −169.88 (19) |
C11—C17—N10—N11 | 156.4 (3) | N6—C6—C7—C8 | −85.6 (3) |
C12—C7—C8—C9 | −4.8 (4) | N6—C6—C7—C12 | 90.3 (3) |
C12—C7—C8—C14 | 175.9 (3) | N7—C19—N9—C18 | −0.1 (3) |
C12—C11—C17—N10 | −67.5 (3) | N7—C19—N9—Zn2i | −173.99 (19) |
C14—C8—C9—C10 | −179.5 (3) | N8—C18—N9—C19 | 0.1 (4) |
C14—C8—C9—C15 | 1.6 (4) | N8—C18—N9—Zn2i | 173.8 (2) |
C15—C9—C10—C11 | −178.3 (2) | N9—C18—N8—N7 | 0.0 (3) |
C15—C9—C10—C16 | 1.1 (4) | N9—C19—N7—C15 | 176.7 (3) |
C15—N7—N8—C18 | −177.0 (2) | N9—C19—N7—N8 | 0.1 (3) |
C16—C10—C11—C12 | 177.3 (3) | N10—C20—N12—C21 | −0.1 (4) |
C16—C10—C11—C17 | −3.3 (4) | N10—C20—N12—Zn3 | 170.9 (2) |
C17—C11—C12—C7 | −179.6 (2) | N11—C21—N12—C20 | 0.5 (5) |
C17—C11—C12—C13 | −0.9 (4) | N11—C21—N12—Zn3 | −170.3 (3) |
C17—N10—N11—C21 | −178.8 (3) | N12—C20—N10—C17 | 179.0 (3) |
C19—N7—N8—C18 | 0.0 (3) | N12—C20—N10—N11 | −0.3 (4) |
C20—N10—N11—C21 | 0.5 (4) | N12—C21—N11—N10 | −0.7 (5) |
C23—N14—N15—C22 | 1.1 (4) | N13—C22—N15—C24 | 179.6 (3) |
C23—N14—N15—C24 | −179.4 (3) | N13—C22—N15—N14 | −1.0 (4) |
C24—C25—C26—C27 | 179.9 (2) | N13—C23—N14—N15 | −0.9 (4) |
C24—C25—C26—C32 | 0.3 (4) | N14—C23—N13—C22 | 0.3 (4) |
C24—C25—C30—C29 | 175.4 (2) | N14—C23—N13—Zn1 | −170.4 (3) |
C24—C25—C30—C31 | −5.4 (4) | N15—C22—N13—C23 | 0.4 (4) |
C25—C24—N15—C22 | −17.4 (5) | N15—C22—N13—Zn1 | 171.1 (2) |
C25—C24—N15—N14 | 163.2 (3) | N15—C24—C25—C26 | −71.9 (3) |
C25—C26—C27—C28 | 5.1 (4) | N15—C24—C25—C30 | 108.5 (3) |
C25—C26—C27—C33 | −172.6 (2) | N16—C37—N18—C36 | −1.1 (4) |
C26—C25—C30—C29 | −4.3 (4) | N16—C37—N18—Zn3ii | −169.46 (19) |
C26—C25—C30—C31 | 174.9 (3) | N17—C36—N18—C37 | 0.6 (4) |
C26—C27—C28—C29 | −5.0 (4) | N17—C36—N18—Zn3ii | 168.0 (2) |
C26—C27—C28—C34 | 174.1 (3) | N18—C36—N17—N16 | 0.1 (4) |
C26—C27—C33—N16 | 91.9 (3) | N18—C37—N16—C33 | −177.0 (3) |
C27—C28—C29—C30 | 0.1 (4) | N18—C37—N16—N17 | 1.2 (4) |
C27—C28—C29—C35 | 178.8 (2) | N19—C38—N21—C39 | 2.2 (4) |
C27—C33—N16—C37 | 110.5 (3) | N19—C38—N21—Zn2 | −173.3 (2) |
C27—C33—N16—N17 | −67.5 (4) | N20—C39—N21—C38 | −1.8 (4) |
C28—C27—C33—N16 | −85.9 (3) | N20—C39—N21—Zn2 | 174.0 (3) |
C28—C29—C30—C25 | 4.4 (4) | N21—C38—N19—C35 | 177.8 (3) |
C28—C29—C30—C31 | −174.8 (3) | N21—C38—N19—N20 | −1.9 (4) |
C28—C29—C35—N19 | 88.0 (3) | N21—C39—N20—N19 | 0.8 (5) |
Symmetry codes: (i) −x+3/2, y−1/2, −z+3/2; (ii) x, y+1, z; (iii) −x+1, y, −z+3/2; (iv) −x+3/2, −y+3/2, −z+1; (v) x, −y+1, z−1/2; (vi) −x+3/2, y+1/2, −z+3/2; (vii) x, y−1, z; (viii) −x+1, y−1, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1A···S1 | 0.87 (2) | 2.50 (2) | 3.368 (5) | 174 (9) |
O1—H1B···N3 | 0.86 (2) | 2.27 (3) | 3.107 (5) | 164 (9) |
O2—H2A···S2ix | 0.85 (2) | 2.56 (4) | 3.386 (6) | 165 (13) |
O2—H2B···N3 | 0.86 (2) | 2.66 (3) | 3.498 (7) | 164 (10) |
Symmetry code: (ix) x+1/2, y+1/2, z. |
Hydrogen-bond geometry (Å, °) of 1 and 2 topD—H···A | D—H | H···A | D···A | D—H···A |
Polymer 1 | | | | |
O1—H1A···N2 | 0.904 (19) | 2.16 (3) | 3.038 (7) | 164 (9) |
O1—H1B···S1i | 0.891 (2) | 2.48 (2) | 3.356 (6) | 169 (10) |
O2—H2A···S3 | 0.89 (2) | 2.48 (3) | 3.344 (10) | 164 (12) |
O2—H2B···N2ii | 0.89 (2) | 2.68 (4) | 3.518 (11) | 158 (10) |
| | | | |
Polymer 2 | | | | |
O1—H1A···S1 | 0.87 (2) | 2.50 (2) | 3.368 (5) | 174 (9) |
O1—H1B···N3 | 0.86 (2) | 2.27 (3) | 3.107 (5) | 164 (9) |
O2—H2A···S2i | 0.85 (2) | 2.56 (4) | 3.386 (6) | 165 (13) |
O2—H2B···N3 | 0.859 (19) | 2.66 (3) | 3.498 (7) | 164 (10) |
Symmetry codes for 1:
(i) -x+3/2, -y+1/2, -z+1;
(ii) x, -y+1, z+1/2.
Symmetry code for 2:
(i) x+1/2, y+1/2, z. |
IC50 values of DPPH scavenging activity and α-amylase inhibitory activity
of samples topCompound | IC50 (DPPH mg ml-1) | IC50 (α-amylase mg ml-1) |
Polymer 1 | 3.81 | 3.94 |
Polymer 2 | 2.56 | - |
Vitamin E | 2.39 | - |
Acarbose | - | 2.89 |
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