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Dodecylnicotinate bis-adducts of binuclear copper carboxylates, of the general formula Cu2(O2CCn − 1H2n − 1)4(C5H4NCOOC12H25)2, were synthesized for n = 10, 12, 14, 16, 18 and 20, and their crystal structure, thermal behavior and magnetic properties studied. The molecular structure of the decyl derivative has been determined from single-crystal X-ray diffraction data. The dimer is centrosymmetric with the CuII ions in a square-pyramidal coordination with four O-alkyl O atoms [average d(Cu—O) 1.960 (6) Å] in the basal plane and the nicotine N atom at apical positions [d(Cu—N) 2.183 (3) Å]. The copper ions, 2.615 (1) Å apart, are bridged by four O-alkyl carboxylate groups. Both the n = 20 and n = 18 homologues exhibit lamellar phases, which can be related to the supramolecular arrangement found in the n = 10 derivative. The magnetic behavior of the decyl and octadecyl dimers was studied in the 2–300 K temperature range. They exhibit a strong intramolecular antiferromagnetic interaction (Cu–Cu superexchange coupling constant J = −347 cm−1 for the decyl derivative), which can be attributed to a large overlap of the metal 3d orbitals and the oxygen lone pair orbitals of the linking carboxylate groups.
Supporting information
CCDC reference: 148907
Data collection: Enraf-Nonius CAD4; cell refinement: Enraf-Nonius CAD4; data reduction: SDP (Frenz, 1983); program(s) used to solve structure: SHELXS86 (Sheldrick, 1990); program(s) used to refine structure: SHELXL93 (Sheldrick, 1993); molecular graphics: ORTEP (Johnson, 1965); software used to prepare material for publication: SHELXL93 (Sheldrick, 1993).
Tetrakis-µ-decylcarboxylato-bis(dodecylnicotinato)-dicopper (II)
top
Crystal data top
[Cu(C10H19O2)4(C18H29NO2)2] | F(000) = 758 |
Mr = 1394.93 | Dx = 1.132 Mg m−3 Dm = 1.12 Mg m−3 Dm measured by immersion |
Triclinic, P1 | Melting point: 42 K |
a = 10.231 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.878 (4) Å | Cell parameters from 23 reflections |
c = 16.804 (2) Å | θ = 9.8–15.7° |
α = 92.39 (2)° | µ = 0.57 mm−1 |
β = 104.31 (2)° | T = 293 K |
γ = 106.17 (3)° | Plate, blue-green |
V = 2045.8 (9) Å3 | 0.44 × 0.40 × 0.16 mm |
Z = 1 | |
Data collection top
Enraf-Nonius CAD4 diffractometer | 4529 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.036 |
Graphite monochromator | θmax = 25.0°, θmin = 1.3° |
ω–2θ scans | h = −12→11 |
Absorption correction: numerical Busing & Levy, 1957) | k = −15→15 |
Tmin = 0.793, Tmax = 0.916 | l = 0→19 |
7627 measured reflections | 1 standard reflections every 30 min |
6369 independent reflections | intensity decay: 1.5% |
Refinement top
Refinement on F2 | Primary atom site location: Patterson |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.050 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.130 | H-atom parameters constrained |
S = 1.05 | Calculated w = 1/[σ2(Fo2) + (0.0878P)2 + 0.2591P] where P = (Fo2 + 2Fc2)/3 |
6369 reflections | (Δ/σ)max = −0.006 |
423 parameters | Δρmax = 0.39 e Å−3 |
0 restraints | Δρmin = −0.29 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement on F2 for ALL reflections except for 0 with very negative
F2 or flagged by the user for potential systematic errors. Weighted
R-factors wR and all goodnesses of fit S are based on
F2, conventional R-factors R are based on F,
with F set to zero for negative F2. The observed criterion of
F2 > 2σ(F2) is used only for calculating R factor
obs etc. and is not relevant to the choice of reflections for
refinement. R-factors based on F2 are statistically about
twice as large as those based on F, and R- factors based on ALL
data will be even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cu | 0.10395 (4) | 0.45719 (3) | 0.01842 (2) | 0.0564 (2) | |
O11 | 0.2103 (2) | 0.6037 (2) | 0.0749 (2) | 0.0755 (7) | |
O12 | 0.0340 (3) | 0.6753 (2) | 0.0450 (2) | 0.0738 (7) | |
C11 | 0.1594 (4) | 0.6801 (3) | 0.0795 (2) | 0.0635 (9) | |
C12 | 0.2546 (5) | 0.7861 (3) | 0.1286 (3) | 0.0900 (13) | |
H12A | 0.3035 (5) | 0.8291 (3) | 0.0927 (3) | 0.197 (8)* | |
H12B | 0.1965 (5) | 0.8260 (3) | 0.1456 (3) | 0.197 (8)* | |
C13 | 0.3620 (6) | 0.7753 (4) | 0.2037 (3) | 0.119 (2) | |
H13A | 0.4265 (6) | 0.8471 (4) | 0.2263 (3) | 0.197 (8)* | |
H13B | 0.4165 (6) | 0.7317 (4) | 0.1872 (3) | 0.197 (8)* | |
C14 | 0.3002 (5) | 0.7241 (4) | 0.2708 (3) | 0.1032 (15) | |
H14A | 0.2378 (5) | 0.7633 (4) | 0.2831 (3) | 0.197 (8)* | |
H14B | 0.2434 (5) | 0.6497 (4) | 0.2498 (3) | 0.197 (8)* | |
C15 | 0.4061 (8) | 0.7233 (5) | 0.3483 (4) | 0.149 (3) | |
H15A | 0.4688 (8) | 0.6856 (5) | 0.3343 (4) | 0.197 (8)* | |
H15B | 0.4623 (8) | 0.7982 (5) | 0.3678 (4) | 0.197 (8)* | |
C16 | 0.3615 (7) | 0.6762 (5) | 0.4168 (4) | 0.125 (2) | |
H16A | 0.3068 (7) | 0.6008 (5) | 0.3980 (4) | 0.197 (8)* | |
H16B | 0.2980 (7) | 0.7131 (5) | 0.4308 (4) | 0.197 (8)* | |
C17 | 0.4698 (9) | 0.6783 (6) | 0.4930 (4) | 0.156 (3) | |
H17A | 0.5344 (9) | 0.6439 (6) | 0.4774 (4) | 0.197 (8)* | |
H17B | 0.5227 (9) | 0.7543 (6) | 0.5111 (4) | 0.197 (8)* | |
C18 | 0.4390 (8) | 0.6327 (6) | 0.5634 (4) | 0.150 (2) | |
H18A | 0.3862 (8) | 0.5566 (6) | 0.5458 (4) | 0.197 (8)* | |
H18B | 0.3750 (8) | 0.6673 (6) | 0.5796 (4) | 0.197 (8)* | |
C19 | 0.5486 (11) | 0.6364 (7) | 0.6368 (5) | 0.193 (4) | |
H19A | 0.6106 (11) | 0.6005 (7) | 0.6196 (5) | 0.197 (8)* | |
H19B | 0.6027 (11) | 0.7126 (7) | 0.6521 (5) | 0.197 (8)* | |
C110 | 0.5294 (12) | 0.5972 (8) | 0.7081 (6) | 0.243 (5) | |
H11A | 0.505 (9) | 0.649 (3) | 0.740 (2) | 0.312 (19)* | |
H11B | 0.615 (3) | 0.586 (6) | 0.740 (3) | 0.312 (19)* | |
H11C | 0.455 (6) | 0.530 (4) | 0.6955 (6) | 0.312 (19)* | |
O21 | 0.1358 (2) | 0.5074 (2) | −0.08604 (14) | 0.0690 (6) | |
O22 | −0.0400 (3) | 0.5803 (2) | −0.1173 (2) | 0.0776 (7) | |
C21 | 0.0622 (4) | 0.5559 (3) | −0.1319 (2) | 0.0652 (9) | |
C22 | 0.1020 (5) | 0.5869 (5) | −0.2092 (3) | 0.107 (2) | |
H22A | 0.1787 (5) | 0.6545 (5) | −0.1949 (3) | 0.225 (10)* | |
H22B | 0.1391 (5) | 0.5316 (5) | −0.2280 (3) | 0.225 (10)* | |
C23 | −0.0062 (4) | 0.6012 (4) | −0.2789 (2) | 0.0834 (12) | |
H23A | −0.0416 (4) | 0.6580 (4) | −0.2609 (2) | 0.225 (10)* | |
H23B | −0.0841 (4) | 0.5343 (4) | −0.2927 (2) | 0.225 (10)* | |
C24 | 0.0357 (5) | 0.6294 (4) | −0.3555 (2) | 0.0963 (14) | |
H24A | 0.1132 (5) | 0.6965 (4) | −0.3414 (2) | 0.225 (10)* | |
H24B | 0.0724 (5) | 0.5730 (4) | −0.3728 (2) | 0.225 (10)* | |
C25 | −0.0698 (5) | 0.6432 (5) | −0.4265 (3) | 0.111 (2) | |
H25A | −0.1060 (5) | 0.6997 (5) | −0.4089 (3) | 0.225 (10)* | |
H25B | −0.1475 (5) | 0.5762 (5) | −0.4398 (3) | 0.225 (10)* | |
C26 | −0.0331 (6) | 0.6702 (4) | −0.5030 (3) | 0.1043 (15) | |
H26A | 0.0022 (6) | 0.6134 (4) | −0.5212 (3) | 0.225 (10)* | |
H26B | 0.0450 (6) | 0.7370 (4) | −0.4898 (3) | 0.225 (10)* | |
C27 | −0.1412 (7) | 0.6847 (6) | −0.5740 (3) | 0.136 (2) | |
H27A | −0.2201 (7) | 0.6186 (6) | −0.5857 (3) | 0.225 (10)* | |
H27B | −0.1746 (7) | 0.7426 (6) | −0.5558 (3) | 0.225 (10)* | |
C28 | −0.1105 (7) | 0.7088 (5) | −0.6513 (3) | 0.132 (2) | |
H28A | −0.0763 (7) | 0.6514 (5) | −0.6695 (3) | 0.225 (10)* | |
H28B | −0.0325 (7) | 0.7755 (5) | −0.6400 (3) | 0.225 (10)* | |
C29 | −0.2204 (9) | 0.7217 (8) | −0.7215 (4) | 0.195 (4) | |
H29A | −0.2980 (9) | 0.6547 (8) | −0.7322 (4) | 0.225 (10)* | |
H29B | −0.2548 (9) | 0.7785 (8) | −0.7026 (4) | 0.225 (10)* | |
C210 | −0.1972 (10) | 0.7449 (7) | −0.7960 (4) | 0.206 (4) | |
H21A | −0.139 (8) | 0.819 (2) | −0.7909 (13) | 0.312 (19)* | |
H21B | −0.2858 (13) | 0.736 (7) | −0.8361 (13) | 0.312 (19)* | |
H21C | −0.150 (8) | 0.697 (5) | −0.814 (2) | 0.312 (19)* | |
N3 | 0.2843 (3) | 0.3929 (3) | 0.0471 (2) | 0.0620 (7) | |
C31 | 0.2706 (4) | 0.2926 (3) | 0.0172 (2) | 0.0650 (9) | |
H31 | 0.1807 (4) | 0.2451 (3) | −0.0067 (2) | 0.091 (7)* | |
C32 | 0.3890 (4) | 0.2567 (3) | 0.0207 (2) | 0.0731 (10) | |
C33 | 0.5196 (4) | 0.3283 (4) | 0.0548 (3) | 0.0857 (13) | |
H33 | 0.5999 (4) | 0.3074 (4) | 0.0556 (3) | 0.091 (7)* | |
C34 | 0.5326 (4) | 0.4298 (4) | 0.0875 (3) | 0.0880 (13) | |
H34 | 0.6212 (4) | 0.4781 (4) | 0.1132 (3) | 0.091 (7)* | |
C35 | 0.4130 (4) | 0.4599 (4) | 0.0821 (2) | 0.0749 (11) | |
H35 | 0.4221 (4) | 0.5300 (4) | 0.1036 (2) | 0.091 (7)* | |
C36 | 0.3746 (5) | 0.1470 (4) | −0.0151 (3) | 0.0896 (13) | |
O31 | 0.4702 (4) | 0.1206 (3) | −0.0311 (3) | 0.1292 (13) | |
O32 | 0.2456 (4) | 0.0796 (2) | −0.0285 (2) | 0.0933 (9) | |
C37 | 0.2233 (7) | −0.0308 (4) | −0.0645 (4) | 0.123 (2) | |
H37A | 0.2844 (7) | −0.0650 (4) | −0.0283 (4) | 0.186 (6)* | |
H37B | 0.2450 (7) | −0.0297 (4) | −0.1176 (4) | 0.186 (6)* | |
C38 | 0.0733 (8) | −0.0924 (4) | −0.0752 (4) | 0.132 (2) | |
H38A | 0.0534 (8) | −0.0885 (4) | −0.0218 (4) | 0.186 (6)* | |
H38B | 0.0604 (8) | −0.1682 (4) | −0.0923 (4) | 0.186 (6)* | |
C39 | −0.0347 (7) | −0.0551 (5) | −0.1366 (4) | 0.128 (2) | |
H39A | −0.1277 (7) | −0.0921 (5) | −0.1307 (4) | 0.186 (6)* | |
H39B | −0.0170 (7) | 0.0223 (5) | −0.1223 (4) | 0.186 (6)* | |
C310 | −0.0369 (8) | −0.0738 (5) | −0.2247 (5) | 0.144 (2) | |
H31A | 0.0570 (8) | −0.0387 (5) | −0.2301 (5) | 0.186 (6)* | |
H31B | −0.0572 (8) | −0.1514 (5) | −0.2393 (5) | 0.186 (6)* | |
C311 | −0.1377 (7) | −0.0354 (6) | −0.2844 (5) | 0.149 (2) | |
H31C | −0.1214 (7) | 0.0408 (6) | −0.2665 (5) | 0.186 (6)* | |
H31D | −0.2315 (7) | −0.0743 (6) | −0.2807 (5) | 0.186 (6)* | |
C312 | −0.1397 (8) | −0.0449 (6) | −0.3740 (5) | 0.145 (2) | |
H31E | −0.0445 (8) | −0.0105 (6) | −0.3777 (5) | 0.186 (6)* | |
H31F | −0.1633 (8) | −0.1216 (6) | −0.3933 (5) | 0.186 (6)* | |
C313 | −0.2330 (8) | 0.0001 (6) | −0.4301 (5) | 0.157 (3) | |
H31G | −0.2119 (8) | 0.0759 (6) | −0.4089 (5) | 0.186 (6)* | |
H31H | −0.3283 (8) | −0.0365 (6) | −0.4275 (5) | 0.186 (6)* | |
C314 | −0.2346 (8) | −0.0035 (5) | −0.5189 (5) | 0.144 (2) | |
H31I | −0.1393 (8) | 0.0324 (5) | −0.5219 (5) | 0.186 (6)* | |
H31J | −0.2578 (8) | −0.0792 (5) | −0.5408 (5) | 0.186 (6)* | |
C315 | −0.3294 (8) | 0.0446 (6) | −0.5730 (5) | 0.161 (3) | |
H31K | −0.3081 (8) | 0.1193 (6) | −0.5492 (5) | 0.186 (6)* | |
H31L | −0.4245 (8) | 0.0069 (6) | −0.5707 (5) | 0.186 (6)* | |
C316 | −0.3324 (8) | 0.0469 (5) | −0.6608 (5) | 0.139 (2) | |
H31M | −0.3522 (8) | −0.0274 (5) | −0.6850 (5) | 0.186 (6)* | |
H31N | −0.2385 (8) | 0.0866 (5) | −0.6638 (5) | 0.186 (6)* | |
C317 | −0.4337 (11) | 0.0948 (8) | −0.7127 (6) | 0.201 (4) | |
H31O | −0.5268 (11) | 0.0545 (8) | −0.7087 (6) | 0.186 (6)* | |
H31P | −0.4138 (11) | 0.1684 (8) | −0.6871 (6) | 0.186 (6)* | |
C318 | −0.4441 (11) | 0.1012 (7) | −0.7969 (6) | 0.198 (4) | |
H31Q | −0.360 (4) | 0.152 (5) | −0.8031 (6) | 0.312 (19)* | |
H31R | −0.524 (5) | 0.125 (7) | −0.8215 (13) | 0.312 (19)* | |
H31S | −0.455 (9) | 0.0308 (17) | −0.8238 (11) | 0.312 (19)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu | 0.0438 (2) | 0.0714 (3) | 0.0595 (3) | 0.0268 (2) | 0.0123 (2) | 0.0128 (2) |
O11 | 0.0576 (14) | 0.077 (2) | 0.083 (2) | 0.0239 (13) | 0.0014 (12) | −0.0027 (14) |
O12 | 0.060 (2) | 0.070 (2) | 0.088 (2) | 0.0222 (12) | 0.0107 (13) | 0.0037 (13) |
C11 | 0.061 (2) | 0.064 (2) | 0.063 (2) | 0.015 (2) | 0.016 (2) | 0.008 (2) |
C12 | 0.081 (3) | 0.076 (3) | 0.089 (3) | 0.006 (2) | −0.001 (2) | 0.002 (2) |
C13 | 0.118 (4) | 0.102 (4) | 0.099 (4) | 0.001 (3) | 0.000 (3) | −0.007 (3) |
C14 | 0.102 (4) | 0.107 (4) | 0.087 (3) | 0.016 (3) | 0.019 (3) | 0.007 (3) |
C15 | 0.175 (7) | 0.132 (5) | 0.103 (4) | 0.008 (5) | 0.017 (4) | 0.005 (4) |
C16 | 0.146 (5) | 0.118 (4) | 0.102 (4) | 0.023 (4) | 0.033 (4) | 0.014 (3) |
C17 | 0.194 (7) | 0.153 (6) | 0.096 (4) | 0.035 (5) | 0.014 (5) | 0.003 (4) |
C18 | 0.200 (7) | 0.150 (6) | 0.101 (4) | 0.053 (5) | 0.043 (5) | 0.022 (4) |
C19 | 0.261 (10) | 0.215 (9) | 0.104 (5) | 0.088 (8) | 0.030 (6) | 0.036 (6) |
C110 | 0.336 (15) | 0.272 (12) | 0.152 (8) | 0.122 (11) | 0.082 (9) | 0.066 (8) |
O21 | 0.0535 (13) | 0.101 (2) | 0.0644 (14) | 0.0353 (13) | 0.0203 (11) | 0.0233 (13) |
O22 | 0.066 (2) | 0.115 (2) | 0.072 (2) | 0.0473 (15) | 0.0284 (13) | 0.0356 (15) |
C21 | 0.050 (2) | 0.088 (3) | 0.057 (2) | 0.020 (2) | 0.013 (2) | 0.014 (2) |
C22 | 0.073 (3) | 0.190 (5) | 0.076 (3) | 0.054 (3) | 0.030 (2) | 0.055 (3) |
C23 | 0.081 (3) | 0.115 (3) | 0.063 (2) | 0.037 (2) | 0.021 (2) | 0.026 (2) |
C24 | 0.090 (3) | 0.139 (4) | 0.066 (3) | 0.038 (3) | 0.025 (2) | 0.032 (3) |
C25 | 0.110 (4) | 0.164 (5) | 0.072 (3) | 0.055 (4) | 0.028 (3) | 0.043 (3) |
C26 | 0.115 (4) | 0.130 (4) | 0.069 (3) | 0.036 (3) | 0.025 (3) | 0.031 (3) |
C27 | 0.141 (5) | 0.205 (7) | 0.083 (3) | 0.077 (5) | 0.032 (3) | 0.059 (4) |
C28 | 0.164 (6) | 0.152 (5) | 0.075 (3) | 0.044 (4) | 0.025 (3) | 0.035 (3) |
C29 | 0.208 (8) | 0.318 (11) | 0.095 (4) | 0.128 (8) | 0.037 (5) | 0.085 (6) |
C210 | 0.296 (12) | 0.217 (8) | 0.086 (4) | 0.074 (8) | 0.017 (6) | 0.044 (5) |
N3 | 0.049 (2) | 0.083 (2) | 0.062 (2) | 0.0293 (15) | 0.0163 (13) | 0.021 (2) |
C31 | 0.059 (2) | 0.082 (3) | 0.067 (2) | 0.038 (2) | 0.020 (2) | 0.019 (2) |
C32 | 0.068 (3) | 0.098 (3) | 0.074 (2) | 0.052 (2) | 0.026 (2) | 0.028 (2) |
C33 | 0.058 (2) | 0.124 (4) | 0.097 (3) | 0.054 (3) | 0.024 (2) | 0.040 (3) |
C34 | 0.049 (2) | 0.116 (4) | 0.099 (3) | 0.033 (2) | 0.008 (2) | 0.025 (3) |
C35 | 0.051 (2) | 0.094 (3) | 0.079 (3) | 0.027 (2) | 0.008 (2) | 0.016 (2) |
C36 | 0.091 (3) | 0.109 (4) | 0.098 (3) | 0.065 (3) | 0.035 (3) | 0.035 (3) |
O31 | 0.118 (3) | 0.139 (3) | 0.179 (4) | 0.089 (2) | 0.067 (3) | 0.030 (3) |
O32 | 0.103 (2) | 0.089 (2) | 0.110 (2) | 0.056 (2) | 0.037 (2) | 0.017 (2) |
C37 | 0.144 (5) | 0.094 (4) | 0.156 (5) | 0.068 (4) | 0.049 (4) | 0.021 (3) |
C38 | 0.164 (6) | 0.084 (4) | 0.172 (6) | 0.049 (4) | 0.071 (5) | 0.026 (4) |
C39 | 0.135 (5) | 0.122 (5) | 0.141 (5) | 0.040 (4) | 0.058 (4) | 0.006 (4) |
C310 | 0.175 (7) | 0.123 (5) | 0.158 (6) | 0.059 (5) | 0.070 (5) | 0.011 (4) |
C311 | 0.119 (5) | 0.163 (6) | 0.147 (6) | 0.037 (5) | 0.018 (4) | −0.018 (5) |
C312 | 0.152 (6) | 0.127 (5) | 0.149 (6) | 0.035 (5) | 0.037 (5) | −0.004 (4) |
C313 | 0.124 (5) | 0.175 (7) | 0.153 (7) | 0.039 (5) | 0.016 (5) | −0.023 (5) |
C314 | 0.134 (6) | 0.124 (5) | 0.157 (6) | 0.024 (4) | 0.031 (5) | −0.009 (5) |
C315 | 0.137 (6) | 0.159 (6) | 0.170 (7) | 0.044 (5) | 0.017 (6) | −0.022 (6) |
C316 | 0.136 (6) | 0.119 (5) | 0.155 (6) | 0.026 (4) | 0.042 (5) | −0.001 (5) |
C317 | 0.222 (10) | 0.186 (8) | 0.196 (9) | 0.093 (8) | 0.029 (8) | −0.010 (7) |
C318 | 0.308 (12) | 0.186 (8) | 0.143 (7) | 0.093 (8) | 0.112 (8) | 0.037 (6) |
Geometric parameters (Å, º) top
Cu—O12i | 1.950 (3) | C26—C27 | 1.470 (7) |
Cu—O11 | 1.960 (3) | C27—C28 | 1.436 (6) |
Cu—O22i | 1.962 (2) | C28—C29 | 1.466 (8) |
Cu—O21 | 1.966 (2) | C29—C210 | 1.360 (8) |
Cu—N3 | 2.183 (3) | N3—C31 | 1.323 (4) |
Cu—Cui | 2.6146 (10) | N3—C35 | 1.329 (4) |
O11—C11 | 1.242 (4) | C31—C32 | 1.401 (5) |
O12—C11 | 1.254 (4) | C32—C33 | 1.362 (6) |
O12—Cui | 1.950 (3) | C32—C36 | 1.466 (6) |
C11—C12 | 1.504 (5) | C33—C34 | 1.356 (6) |
C12—C13 | 1.495 (6) | C34—C35 | 1.366 (5) |
C13—C14 | 1.513 (7) | C36—O31 | 1.206 (5) |
C14—C15 | 1.476 (7) | C36—O32 | 1.321 (5) |
C15—C16 | 1.437 (7) | O32—C37 | 1.457 (6) |
C16—C17 | 1.465 (8) | C37—C38 | 1.480 (8) |
C17—C18 | 1.408 (8) | C38—C39 | 1.513 (8) |
C18—C19 | 1.437 (9) | C39—C310 | 1.482 (7) |
C19—C110 | 1.358 (9) | C310—C311 | 1.458 (9) |
O21—C21 | 1.252 (4) | C311—C312 | 1.501 (8) |
O22—C21 | 1.247 (4) | C312—C313 | 1.429 (9) |
O22—Cui | 1.962 (2) | C313—C314 | 1.486 (8) |
C21—C22 | 1.493 (5) | C314—C315 | 1.449 (9) |
C22—C23 | 1.456 (5) | C315—C316 | 1.470 (8) |
C23—C24 | 1.482 (5) | C316—C317 | 1.473 (10) |
C24—C25 | 1.451 (6) | C317—C318 | 1.399 (9) |
C25—C26 | 1.456 (6) | | |
| | | |
O12i—Cu—O11 | 168.03 (9) | C23—C22—C21 | 118.6 (3) |
O12i—Cu—O22i | 90.31 (12) | C22—C23—C24 | 117.3 (4) |
O11—Cu—O22i | 89.42 (12) | C25—C24—C23 | 118.8 (4) |
O12i—Cu—O21 | 88.59 (11) | C24—C25—C26 | 120.5 (5) |
O11—Cu—O21 | 89.27 (11) | C25—C26—C27 | 119.6 (5) |
O22i—Cu—O21 | 168.33 (9) | C28—C27—C26 | 121.5 (6) |
O12i—Cu—N3 | 96.76 (11) | C27—C28—C29 | 120.5 (7) |
O11—Cu—N3 | 95.15 (11) | C210—C29—C28 | 123.0 (8) |
O22i—Cu—N3 | 97.00 (10) | C31—N3—C35 | 119.0 (3) |
O21—Cu—N3 | 94.66 (10) | C31—N3—Cu | 120.2 (2) |
O12i—Cu—Cui | 85.15 (8) | C35—N3—Cu | 119.7 (3) |
O11—Cu—Cui | 82.90 (8) | N3—C31—C32 | 121.2 (4) |
O22i—Cu—Cui | 85.18 (7) | C33—C32—C31 | 118.3 (4) |
O21—Cu—Cui | 83.16 (7) | C33—C32—C36 | 120.2 (4) |
N3—Cu—Cui | 177.08 (8) | C31—C32—C36 | 121.4 (4) |
C11—O11—Cu | 125.0 (2) | C34—C33—C32 | 120.0 (3) |
C11—O12—Cui | 122.5 (2) | C33—C34—C35 | 118.7 (4) |
O11—C11—O12 | 124.4 (3) | N3—C35—C34 | 122.6 (4) |
O11—C11—C12 | 118.1 (3) | O31—C36—O32 | 123.2 (5) |
O12—C11—C12 | 117.5 (3) | O31—C36—C32 | 123.7 (5) |
C13—C12—C11 | 114.9 (4) | O32—C36—C32 | 113.1 (4) |
C12—C13—C14 | 114.3 (5) | C36—O32—C37 | 116.1 (4) |
C15—C14—C13 | 114.5 (5) | O32—C37—C38 | 107.7 (4) |
C16—C15—C14 | 120.2 (6) | C37—C38—C39 | 116.2 (5) |
C15—C16—C17 | 118.5 (6) | C310—C39—C38 | 115.8 (6) |
C18—C17—C16 | 123.5 (7) | C311—C310—C39 | 116.3 (6) |
C17—C18—C19 | 121.6 (8) | C310—C311—C312 | 119.5 (7) |
C110—C19—C18 | 126.0 (10) | C313—C312—C311 | 118.1 (7) |
C21—O21—Cu | 124.4 (2) | C312—C313—C314 | 120.0 (7) |
C21—O22—Cui | 122.3 (2) | C315—C314—C313 | 118.0 (7) |
O22—C21—O21 | 124.9 (3) | C314—C315—C316 | 120.5 (7) |
O22—C21—C22 | 118.4 (3) | C315—C316—C317 | 117.7 (7) |
O21—C21—C22 | 116.7 (3) | C318—C317—C316 | 122.0 (9) |
Symmetry code: (i) −x, −y+1, −z. |
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