metal-organic compounds
The crystal structure of the title compound, {[Cu2(C10H8O6)2(C5H5N)4(H2O)2]·4H2O}n, consists of linear chains built from Cu(C10H8O6)(C5H5N)2(H2O) units (where the CuB atom lies on a general position) bridged through the dicarboxylate dianion to two other Cu(C10H8O6)(C5H5N)2(H2O) units (the CuA and CuC atoms lie on different inversion centers). The CuA and CuC atoms of the two units at the inversion centers are disordered over two sites, and the disorder is such that these atoms are five-coordinate in one component as both are coordinated by water molecules, whereas the CuA′ and CuC′ component atoms are only four-coordinate, as the metal–water distance exceeds 3 Å. The compound is formally a co-crystal, namely catena-poly[[[aquabis(pyridine-κN)copper(II)]-μ-1,3-phenylenedioxydiacetato-κ2-O:O′] dihydrate]–catena-poly[[[bis<(pyridine-κN)copper(II)]-μ-1,3-phenylenedioxydiacetato-κ2-O:O′] trihydrate] (1.5/0.5).
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804023037/sj6006sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804023037/sj6006Isup2.hkl |
CCDC reference: 252786
Computing details top
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
catena-poly[[[aquabis(pyridine-κN)copper(II)]-µ-1,3-phenylenedioxydiacetato- κ2-O:O']
dihydrate]–catena-poly[[[bis(pyridine-κN)copper(II)]-
µ-1,3-phenylenedioxydiacetato-κ2-O:O'] trihydrate] (1.5/0.5) top
Crystal data top
[Cu2(C10H8O6)2(C5H5N)4(H2O)2]·4H2O | Z = 2 |
Mr = 999.90 | F(000) = 1036 |
Triclinic, P1 | Dx = 1.503 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.046 (2) Å | Cell parameters from 20300 reflections |
b = 14.626 (3) Å | θ = 3.2–27.4° |
c = 17.588 (4) Å | µ = 1.04 mm−1 |
α = 104.40 (2)° | T = 295 K |
β = 100.20 (2)° | Prism, blue |
γ = 92.47 (2)° | 0.38 × 0.25 × 0.19 mm |
V = 2209.1 (8) Å3 |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 10073 independent reflections |
Radiation source: fine-focus sealed tube | 6123 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.049 |
ω scans | θmax = 27.5°, θmin = 3.0° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −11→11 |
Tmin = 0.432, Tmax = 0.827 | k = −18→18 |
21663 measured reflections | l = −21→22 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.058 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.135 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.01 | w = 1/[σ2(Fo2) + (0.066P)2] where P = (Fo2 + 2Fc2)/3 |
10073 reflections | (Δ/σ)max = 0.001 |
624 parameters | Δρmax = 0.67 e Å−3 |
21 restraints | Δρmin = −0.26 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cu1 | 0.0359 (3) | 1.03097 (15) | 0.02012 (13) | 0.0257 (6) | 0.2944 (14) |
Cu1' | 0.0000 | 1.0000 | 0.0000 | 0.0257 (6) | 0.41 |
Cu2 | 0.73956 (4) | 0.76487 (3) | 0.50556 (2) | 0.03527 (12) | |
Cu3 | 1.5346 (9) | 0.5295 (5) | 1.0166 (5) | 0.0318 (13) | 0.2496 (13) |
Cu3' | 1.5000 | 0.5000 | 1.0000 | 0.0318 (13) | 0.50 |
O1 | −0.0216 (3) | 0.9895 (2) | 0.10598 (17) | 0.0752 (10) | |
O2 | −0.1104 (4) | 0.8376 (3) | 0.06199 (17) | 0.0923 (12) | |
O3 | −0.1204 (3) | 0.8296 (2) | 0.21538 (16) | 0.0597 (7) | |
O4 | 0.4061 (2) | 0.79625 (18) | 0.23361 (13) | 0.0476 (6) | |
O5 | 0.6880 (2) | 0.75538 (17) | 0.38923 (12) | 0.0428 (6) | |
O6 | 0.5102 (3) | 0.85690 (19) | 0.39188 (14) | 0.0614 (7) | |
O7 | 0.8020 (2) | 0.75248 (16) | 0.61678 (12) | 0.0398 (5) | |
O8 | 0.9409 (3) | 0.63632 (17) | 0.57204 (14) | 0.0539 (7) | |
O9 | 1.0598 (2) | 0.63179 (17) | 0.72620 (15) | 0.0502 (6) | |
O10 | 1.5950 (3) | 0.64209 (19) | 0.76289 (15) | 0.0542 (7) | |
O11 | 1.5282 (3) | 0.5023 (2) | 0.89303 (16) | 0.0740 (10) | |
O12 | 1.5998 (4) | 0.6575 (3) | 0.91951 (16) | 0.0831 (10) | |
O1w | 0.1700 (4) | 1.1870 (2) | 0.1035 (2) | 0.0839 (10) | |
H1w1 | 0.246 (3) | 1.158 (3) | 0.112 (3) | 0.126* | |
H1w2 | 0.163 (6) | 1.201 (3) | 0.0591 (15) | 0.126* | |
O2w | 0.6276 (3) | 0.8977 (2) | 0.54763 (16) | 0.0600 (7) | |
H2w1 | 0.597 (4) | 0.921 (3) | 0.5907 (11) | 0.090* | |
H2w2 | 0.564 (4) | 0.905 (3) | 0.5081 (11) | 0.090* | |
O3w | 1.6454 (4) | 0.6794 (2) | 1.0805 (2) | 0.0809 (9) | |
H3w1 | 1.647 (5) | 0.704 (3) | 1.0413 (17) | 0.121* | |
H3w2 | 1.736 (2) | 0.678 (3) | 1.104 (3) | 0.121* | |
O4w | 0.5383 (4) | 0.9892 (2) | 0.6857 (2) | 0.0755 (9) | |
H4w1 | 0.615 (4) | 0.978 (3) | 0.717 (2) | 0.113* | |
H4w2 | 0.555 (5) | 1.0450 (17) | 0.680 (3) | 0.113* | |
O5w | 0.8019 (4) | 0.9138 (2) | 0.74496 (17) | 0.0708 (8) | |
H5w1 | 0.847 (5) | 0.908 (3) | 0.7904 (11) | 0.106* | |
H5w2 | 0.820 (5) | 0.867 (2) | 0.7088 (16) | 0.106* | |
O6w | 0.8937 (4) | 0.5522 (3) | 0.40163 (19) | 0.0830 (9) | |
H6w1 | 0.922 (6) | 0.582 (3) | 0.4511 (11) | 0.125* | |
H6w2 | 0.918 (6) | 0.4954 (14) | 0.396 (3) | 0.125* | |
N1 | 0.1965 (4) | 0.9413 (3) | 0.0096 (2) | 0.0712 (11) | |
N2 | 0.9379 (3) | 0.8374 (2) | 0.51565 (15) | 0.0408 (6) | |
N3 | 0.5557 (3) | 0.6756 (2) | 0.49020 (15) | 0.0383 (6) | |
N4 | 1.7005 (4) | 0.4472 (2) | 1.01872 (18) | 0.0573 (9) | |
C1 | 0.2237 (5) | 0.8724 (4) | −0.0501 (3) | 0.0780 (14) | |
H1 | 0.1487 | 0.8505 | −0.0956 | 0.094* | |
C2 | 0.3586 (6) | 0.8324 (4) | −0.0472 (3) | 0.0849 (16) | |
H2 | 0.3747 | 0.7847 | −0.0903 | 0.102* | |
C3 | 0.4671 (6) | 0.8629 (4) | 0.0187 (3) | 0.0865 (16) | |
H3 | 0.5600 | 0.8377 | 0.0215 | 0.104* | |
C4 | 0.4384 (6) | 0.9315 (4) | 0.0814 (3) | 0.102 (2) | |
H4 | 0.5102 | 0.9526 | 0.1284 | 0.123* | |
C5 | 0.3018 (6) | 0.9685 (4) | 0.0738 (3) | 0.0921 (18) | |
H5 | 0.2830 | 1.0155 | 0.1166 | 0.111* | |
C6 | −0.0751 (4) | 0.9122 (3) | 0.1137 (2) | 0.0513 (10) | |
C7 | −0.1009 (4) | 0.9181 (3) | 0.19792 (19) | 0.0447 (8) | |
H7a | −0.0155 | 0.9554 | 0.2360 | 0.054* | |
H7b | −0.1896 | 0.9515 | 0.2056 | 0.054* | |
C8 | 0.0073 (3) | 0.7831 (3) | 0.23268 (19) | 0.0424 (8) | |
C9 | −0.0168 (4) | 0.7035 (3) | 0.2594 (2) | 0.0504 (9) | |
H9 | −0.1132 | 0.6828 | 0.2631 | 0.061* | |
C10 | 0.1055 (4) | 0.6554 (3) | 0.2804 (2) | 0.0541 (9) | |
H10 | 0.0905 | 0.6023 | 0.2991 | 0.065* | |
C11 | 0.2500 (4) | 0.6842 (3) | 0.2743 (2) | 0.0489 (9) | |
H11 | 0.3313 | 0.6514 | 0.2892 | 0.059* | |
C12 | 0.2704 (3) | 0.7620 (2) | 0.24592 (18) | 0.0389 (7) | |
C13 | 0.1492 (4) | 0.8127 (3) | 0.22524 (18) | 0.0419 (8) | |
H13 | 0.1642 | 0.8660 | 0.2066 | 0.050* | |
C14 | 0.5403 (3) | 0.7599 (3) | 0.26649 (18) | 0.0457 (9) | |
H14a | 0.6234 | 0.7790 | 0.2441 | 0.055* | |
H14b | 0.5263 | 0.6912 | 0.2511 | 0.055* | |
C15 | 0.5805 (3) | 0.7944 (2) | 0.35696 (19) | 0.0395 (7) | |
C16 | 1.0282 (4) | 0.8067 (3) | 0.4643 (2) | 0.0508 (9) | |
H16 | 0.9964 | 0.7520 | 0.4231 | 0.061* | |
C17 | 1.1674 (4) | 0.8533 (3) | 0.4701 (3) | 0.0619 (11) | |
H17 | 1.2282 | 0.8300 | 0.4335 | 0.074* | |
C18 | 1.2147 (4) | 0.9336 (3) | 0.5299 (3) | 0.0619 (11) | |
H18 | 1.3080 | 0.9661 | 0.5347 | 0.074* | |
C19 | 1.1223 (4) | 0.9657 (3) | 0.5829 (2) | 0.0581 (10) | |
H19 | 1.1522 | 1.0204 | 0.6244 | 0.070* | |
C20 | 0.9850 (4) | 0.9161 (3) | 0.5741 (2) | 0.0483 (9) | |
H20 | 0.9227 | 0.9383 | 0.6101 | 0.058* | |
C21 | 0.4518 (4) | 0.6984 (3) | 0.5353 (2) | 0.0493 (9) | |
H21 | 0.4698 | 0.7542 | 0.5762 | 0.059* | |
C22 | 0.3199 (4) | 0.6429 (3) | 0.5237 (2) | 0.0586 (10) | |
H22 | 0.2487 | 0.6617 | 0.5553 | 0.070* | |
C23 | 0.2938 (4) | 0.5599 (3) | 0.4654 (2) | 0.0594 (10) | |
H23 | 0.2049 | 0.5211 | 0.4564 | 0.071* | |
C24 | 0.4020 (4) | 0.5349 (3) | 0.4202 (2) | 0.0518 (9) | |
H24 | 0.3878 | 0.4780 | 0.3806 | 0.062* | |
C25 | 0.5306 (4) | 0.5938 (2) | 0.43369 (19) | 0.0431 (8) | |
H25 | 0.6027 | 0.5763 | 0.4025 | 0.052* | |
C26 | 0.8897 (3) | 0.6877 (2) | 0.62555 (18) | 0.0370 (7) | |
C27 | 0.9246 (3) | 0.6759 (3) | 0.70985 (19) | 0.0461 (9) | |
H27a | 0.9335 | 0.7378 | 0.7475 | 0.055* | |
H27b | 0.8411 | 0.6382 | 0.7182 | 0.055* | |
C28 | 1.1927 (3) | 0.6844 (2) | 0.73252 (18) | 0.0389 (7) | |
C29 | 1.2032 (4) | 0.7764 (2) | 0.7240 (2) | 0.0479 (9) | |
H29 | 1.1172 | 0.8078 | 0.7149 | 0.057* | |
C30 | 1.3440 (4) | 0.8198 (3) | 0.7295 (2) | 0.0527 (9) | |
H30 | 1.3526 | 0.8811 | 0.7236 | 0.063* | |
C31 | 1.4727 (4) | 0.7746 (3) | 0.7436 (2) | 0.0508 (9) | |
H31 | 1.5670 | 0.8054 | 0.7476 | 0.061* | |
C32 | 1.4606 (3) | 0.6829 (3) | 0.75173 (18) | 0.0406 (8) | |
C33 | 1.3215 (4) | 0.6377 (2) | 0.74692 (18) | 0.0399 (8) | |
H33 | 1.3136 | 0.5765 | 0.7532 | 0.048* | |
C34 | 1.5926 (4) | 0.5583 (3) | 0.79006 (19) | 0.0468 (9) | |
H34a | 1.6866 | 0.5298 | 0.7853 | 0.056* | |
H34b | 1.5113 | 0.5133 | 0.7558 | 0.056* | |
C35 | 1.5717 (4) | 0.5760 (3) | 0.8760 (2) | 0.0510 (10) | |
C36 | 1.7369 (5) | 0.3768 (3) | 0.9637 (2) | 0.0700 (13) | |
H36 | 1.6669 | 0.3501 | 0.9169 | 0.084* | |
C37 | 1.8770 (5) | 0.3421 (4) | 0.9741 (3) | 0.0813 (15) | |
H37 | 1.9002 | 0.2928 | 0.9345 | 0.098* | |
C38 | 1.9794 (5) | 0.3793 (4) | 1.0413 (3) | 0.0848 (16) | |
H38 | 2.0744 | 0.3572 | 1.0486 | 0.102* | |
C39 | 1.9404 (6) | 0.4508 (4) | 1.0989 (3) | 0.0919 (17) | |
H39 | 2.0082 | 0.4780 | 1.1464 | 0.110* | |
C40 | 1.7993 (6) | 0.4816 (3) | 1.0851 (3) | 0.0765 (14) | |
H40 | 1.7726 | 0.5293 | 1.1249 | 0.092* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0299 (13) | 0.0211 (16) | 0.0174 (12) | −0.0029 (10) | −0.0035 (9) | −0.0045 (9) |
Cu1' | 0.0299 (13) | 0.0211 (16) | 0.0174 (12) | −0.0029 (10) | −0.0035 (9) | −0.0045 (9) |
Cu2 | 0.02741 (19) | 0.0477 (3) | 0.0304 (2) | −0.00092 (17) | 0.00153 (14) | 0.01325 (17) |
Cu3 | 0.035 (3) | 0.032 (4) | 0.025 (3) | 0.002 (2) | 0.003 (2) | 0.004 (2) |
Cu3' | 0.035 (3) | 0.032 (4) | 0.025 (3) | 0.002 (2) | 0.003 (2) | 0.004 (2) |
O1 | 0.088 (2) | 0.096 (2) | 0.079 (2) | 0.053 (2) | 0.0506 (18) | 0.0611 (18) |
O2 | 0.072 (2) | 0.134 (3) | 0.0454 (16) | 0.015 (2) | −0.0023 (15) | −0.0153 (19) |
O3 | 0.0328 (13) | 0.0810 (19) | 0.0800 (18) | 0.0083 (13) | 0.0115 (13) | 0.0471 (16) |
O4 | 0.0320 (12) | 0.0739 (17) | 0.0430 (13) | 0.0092 (12) | 0.0034 (10) | 0.0287 (12) |
O5 | 0.0313 (11) | 0.0643 (15) | 0.0370 (12) | 0.0074 (11) | 0.0045 (10) | 0.0218 (11) |
O6 | 0.0663 (17) | 0.0664 (17) | 0.0455 (14) | 0.0227 (15) | −0.0009 (13) | 0.0087 (13) |
O7 | 0.0320 (11) | 0.0544 (14) | 0.0325 (11) | 0.0055 (11) | 0.0015 (9) | 0.0136 (10) |
O8 | 0.0627 (17) | 0.0526 (15) | 0.0433 (14) | 0.0068 (13) | 0.0147 (12) | 0.0037 (12) |
O9 | 0.0320 (12) | 0.0624 (16) | 0.0646 (16) | 0.0060 (12) | 0.0037 (11) | 0.0358 (13) |
O10 | 0.0357 (13) | 0.0742 (18) | 0.0670 (16) | 0.0168 (13) | 0.0191 (12) | 0.0360 (14) |
O11 | 0.093 (2) | 0.099 (2) | 0.0636 (18) | 0.055 (2) | 0.0461 (17) | 0.0535 (17) |
O12 | 0.087 (2) | 0.102 (3) | 0.0440 (16) | 0.018 (2) | 0.0020 (15) | −0.0036 (17) |
O1w | 0.094 (2) | 0.075 (2) | 0.093 (2) | 0.0174 (19) | 0.031 (2) | 0.0304 (19) |
O2w | 0.0564 (16) | 0.0701 (18) | 0.0531 (15) | 0.0181 (14) | 0.0073 (13) | 0.0157 (14) |
O3w | 0.093 (2) | 0.078 (2) | 0.077 (2) | 0.0084 (19) | 0.0158 (19) | 0.0305 (17) |
O4w | 0.086 (2) | 0.0553 (18) | 0.083 (2) | 0.0062 (17) | 0.0139 (18) | 0.0159 (16) |
O5w | 0.077 (2) | 0.0650 (19) | 0.0593 (17) | 0.0053 (16) | 0.0046 (16) | 0.0013 (15) |
O6w | 0.081 (2) | 0.086 (2) | 0.077 (2) | 0.012 (2) | 0.0169 (18) | 0.0100 (17) |
N1 | 0.082 (3) | 0.099 (3) | 0.065 (2) | 0.056 (2) | 0.042 (2) | 0.053 (2) |
N2 | 0.0324 (14) | 0.0523 (18) | 0.0381 (15) | −0.0012 (13) | 0.0025 (12) | 0.0163 (13) |
N3 | 0.0309 (13) | 0.0496 (17) | 0.0344 (14) | −0.0040 (13) | 0.0020 (11) | 0.0153 (13) |
N4 | 0.069 (2) | 0.068 (2) | 0.0475 (18) | 0.0333 (19) | 0.0225 (16) | 0.0254 (16) |
C1 | 0.066 (3) | 0.109 (4) | 0.069 (3) | 0.040 (3) | 0.021 (2) | 0.030 (3) |
C2 | 0.083 (3) | 0.101 (4) | 0.077 (3) | 0.053 (3) | 0.027 (3) | 0.019 (3) |
C3 | 0.075 (3) | 0.103 (4) | 0.098 (4) | 0.052 (3) | 0.031 (3) | 0.038 (3) |
C4 | 0.093 (4) | 0.127 (5) | 0.081 (3) | 0.052 (4) | 0.009 (3) | 0.014 (3) |
C5 | 0.116 (4) | 0.107 (4) | 0.072 (3) | 0.065 (4) | 0.041 (3) | 0.031 (3) |
C6 | 0.0399 (19) | 0.083 (3) | 0.0363 (19) | 0.029 (2) | 0.0066 (16) | 0.022 (2) |
C7 | 0.0392 (18) | 0.059 (2) | 0.0408 (18) | 0.0136 (17) | 0.0125 (15) | 0.0180 (16) |
C8 | 0.0307 (16) | 0.059 (2) | 0.0382 (17) | 0.0033 (16) | 0.0019 (14) | 0.0163 (16) |
C9 | 0.044 (2) | 0.058 (2) | 0.052 (2) | −0.0055 (18) | 0.0078 (17) | 0.0200 (18) |
C10 | 0.061 (2) | 0.048 (2) | 0.056 (2) | 0.0012 (19) | 0.0080 (19) | 0.0228 (18) |
C11 | 0.049 (2) | 0.050 (2) | 0.049 (2) | 0.0100 (18) | 0.0034 (17) | 0.0174 (17) |
C12 | 0.0342 (17) | 0.053 (2) | 0.0278 (15) | 0.0028 (15) | 0.0008 (13) | 0.0112 (14) |
C13 | 0.0381 (18) | 0.057 (2) | 0.0364 (17) | 0.0048 (16) | 0.0038 (14) | 0.0250 (16) |
C14 | 0.0313 (16) | 0.070 (2) | 0.0364 (17) | 0.0094 (17) | 0.0024 (14) | 0.0179 (17) |
C15 | 0.0292 (16) | 0.048 (2) | 0.0427 (18) | 0.0022 (15) | 0.0055 (14) | 0.0160 (16) |
C16 | 0.0415 (19) | 0.056 (2) | 0.058 (2) | 0.0005 (18) | 0.0171 (17) | 0.0153 (18) |
C17 | 0.042 (2) | 0.074 (3) | 0.079 (3) | 0.006 (2) | 0.027 (2) | 0.026 (2) |
C18 | 0.0348 (19) | 0.075 (3) | 0.082 (3) | −0.011 (2) | 0.005 (2) | 0.039 (3) |
C19 | 0.050 (2) | 0.063 (3) | 0.052 (2) | −0.020 (2) | −0.0057 (18) | 0.0132 (19) |
C20 | 0.046 (2) | 0.057 (2) | 0.0379 (18) | −0.0061 (18) | 0.0037 (15) | 0.0087 (17) |
C21 | 0.048 (2) | 0.055 (2) | 0.046 (2) | −0.0041 (18) | 0.0148 (16) | 0.0135 (17) |
C22 | 0.045 (2) | 0.069 (3) | 0.070 (3) | 0.000 (2) | 0.0221 (19) | 0.026 (2) |
C23 | 0.041 (2) | 0.069 (3) | 0.069 (3) | −0.013 (2) | 0.0013 (19) | 0.030 (2) |
C24 | 0.056 (2) | 0.049 (2) | 0.043 (2) | −0.0127 (19) | −0.0030 (17) | 0.0110 (17) |
C25 | 0.0427 (19) | 0.052 (2) | 0.0349 (17) | −0.0019 (17) | 0.0041 (15) | 0.0147 (16) |
C26 | 0.0286 (15) | 0.0448 (19) | 0.0357 (17) | −0.0053 (15) | 0.0029 (13) | 0.0106 (15) |
C27 | 0.0293 (16) | 0.072 (2) | 0.0446 (19) | 0.0087 (17) | 0.0084 (15) | 0.0267 (18) |
C28 | 0.0312 (16) | 0.052 (2) | 0.0354 (17) | 0.0021 (15) | 0.0024 (13) | 0.0173 (15) |
C29 | 0.0403 (19) | 0.050 (2) | 0.053 (2) | 0.0104 (17) | 0.0014 (16) | 0.0173 (17) |
C30 | 0.050 (2) | 0.042 (2) | 0.064 (2) | −0.0021 (17) | −0.0007 (18) | 0.0184 (18) |
C31 | 0.0409 (19) | 0.056 (2) | 0.056 (2) | −0.0043 (18) | 0.0066 (17) | 0.0182 (19) |
C32 | 0.0311 (16) | 0.057 (2) | 0.0382 (17) | 0.0089 (16) | 0.0094 (14) | 0.0187 (16) |
C33 | 0.0400 (18) | 0.0449 (19) | 0.0415 (18) | 0.0091 (16) | 0.0103 (14) | 0.0210 (15) |
C34 | 0.0389 (18) | 0.068 (2) | 0.0431 (19) | 0.0240 (18) | 0.0157 (15) | 0.0240 (17) |
C35 | 0.0410 (19) | 0.079 (3) | 0.0365 (19) | 0.030 (2) | 0.0076 (15) | 0.017 (2) |
C36 | 0.064 (3) | 0.089 (3) | 0.054 (2) | 0.033 (3) | 0.011 (2) | 0.008 (2) |
C37 | 0.073 (3) | 0.090 (3) | 0.070 (3) | 0.038 (3) | 0.010 (2) | −0.002 (3) |
C38 | 0.064 (3) | 0.090 (4) | 0.091 (3) | 0.036 (3) | 0.001 (3) | 0.010 (3) |
C39 | 0.082 (3) | 0.098 (4) | 0.074 (3) | 0.031 (3) | −0.014 (3) | 0.000 (3) |
C40 | 0.096 (4) | 0.077 (3) | 0.055 (3) | 0.035 (3) | 0.017 (3) | 0.008 (2) |
Geometric parameters (Å, º) top
Cu1—O1 | 1.905 (4) | C2—H2 | 0.9300 |
Cu1—O1i | 2.143 (4) | C3—C4 | 1.365 (7) |
Cu1—N1 | 2.001 (4) | C3—H3 | 0.9300 |
Cu1—N1i | 2.156 (4) | C4—C5 | 1.369 (6) |
Cu1—O1w | 2.509 (4) | C4—H4 | 0.9300 |
Cu1'—O1 | 1.951 (3) | C5—H5 | 0.9300 |
Cu1'—O1i | 1.951 (3) | C6—C7 | 1.522 (5) |
Cu1'—N1 | 2.006 (3) | C7—H7a | 0.9700 |
Cu1'—N1i | 2.006 (3) | C7—H7b | 0.9700 |
Cu2—O5 | 1.985 (2) | C8—C13 | 1.376 (4) |
Cu2—O7 | 1.993 (2) | C8—C9 | 1.381 (5) |
Cu2—N2 | 2.001 (3) | C9—C10 | 1.381 (5) |
Cu2—N3 | 2.006 (3) | C9—H9 | 0.9300 |
Cu2—O2w | 2.251 (2) | C10—C11 | 1.386 (5) |
Cu3—O11 | 2.100 (9) | C10—H10 | 0.9300 |
Cu3—O11ii | 1.931 (9) | C11—C12 | 1.370 (5) |
Cu3—N4 | 1.966 (9) | C11—H11 | 0.9300 |
Cu3—N4ii | 2.173 (9) | C12—C13 | 1.396 (4) |
Cu3—O3w | 2.293 (7) | C13—H13 | 0.9300 |
Cu3'—O11 | 1.951 (2) | C14—C15 | 1.516 (4) |
Cu3'—O11ii | 1.951 (2) | C14—H14a | 0.9700 |
Cu3'—N4 | 2.008 (3) | C14—H14b | 0.9700 |
Cu3'—N4ii | 2.008 (3) | C16—C17 | 1.380 (5) |
O1—C6 | 1.258 (5) | C16—H16 | 0.9300 |
O1—Cu1i | 2.143 (4) | C17—C18 | 1.361 (6) |
O2—C6 | 1.222 (5) | C17—H17 | 0.9300 |
O3—C8 | 1.392 (4) | C18—C19 | 1.372 (5) |
O3—C7 | 1.413 (4) | C18—H18 | 0.9300 |
O4—C12 | 1.378 (4) | C19—C20 | 1.375 (5) |
O4—C14 | 1.432 (3) | C19—H19 | 0.9300 |
O5—C15 | 1.268 (3) | C20—H20 | 0.9300 |
O6—C15 | 1.235 (4) | C21—C22 | 1.368 (5) |
O7—C26 | 1.283 (4) | C21—H21 | 0.9300 |
O8—C26 | 1.223 (3) | C22—C23 | 1.361 (6) |
O9—C28 | 1.371 (4) | C22—H22 | 0.9300 |
O9—C27 | 1.425 (3) | C23—C24 | 1.373 (5) |
O10—C32 | 1.382 (3) | C23—H23 | 0.9300 |
O10—C34 | 1.423 (4) | C24—C25 | 1.366 (5) |
O11—C35 | 1.254 (5) | C24—H24 | 0.9300 |
O11—Cu3ii | 1.931 (10) | C25—H25 | 0.9300 |
O12—C35 | 1.233 (5) | C26—C27 | 1.514 (4) |
O1w—H1w1 | 0.84 (1) | C27—H27a | 0.9700 |
O1w—H1w2 | 0.85 (1) | C27—H27b | 0.9700 |
O2w—H2w1 | 0.85 (1) | C28—C33 | 1.393 (4) |
O2w—H2w2 | 0.85 (1) | C28—C29 | 1.391 (5) |
O3w—H3w1 | 0.86 (1) | C29—C30 | 1.375 (5) |
O3w—H3w2 | 0.85 (1) | C29—H29 | 0.9300 |
O4w—H4w1 | 0.86 (1) | C30—C31 | 1.378 (5) |
O4w—H4w2 | 0.86 (1) | C30—H30 | 0.9300 |
O5w—H5w1 | 0.86 (1) | C31—C32 | 1.386 (5) |
O5w—H5w2 | 0.86 (1) | C31—H31 | 0.9300 |
O6w—H6w1 | 0.86 (1) | C32—C33 | 1.374 (5) |
O6w—H6w2 | 0.86 (1) | C33—H33 | 0.9300 |
N1—C5 | 1.306 (6) | C34—C35 | 1.515 (4) |
N1—C1 | 1.328 (5) | C34—H34a | 0.9700 |
N1—Cu1i | 2.156 (4) | C34—H34b | 0.9700 |
N2—C20 | 1.333 (4) | C36—C37 | 1.385 (5) |
N2—C16 | 1.333 (4) | C36—H36 | 0.9300 |
N3—C25 | 1.332 (4) | C37—C38 | 1.342 (6) |
N3—C21 | 1.336 (4) | C37—H37 | 0.9300 |
N4—C40 | 1.310 (5) | C38—C39 | 1.369 (6) |
N4—C36 | 1.323 (5) | C38—H38 | 0.9300 |
N4—Cu3ii | 2.173 (9) | C39—C40 | 1.373 (6) |
C1—C2 | 1.375 (5) | C39—H39 | 0.9300 |
C1—H1 | 0.9300 | C40—H40 | 0.9300 |
C2—C3 | 1.345 (7) | ||
O1—Cu1—O1i | 149.2 (1) | H7a—C7—H7b | 107.6 |
O1—Cu1—O1w | 96.6 (2) | C13—C8—C9 | 120.9 (3) |
O1—Cu1—N1 | 92.6 (2) | C13—C8—O3 | 123.9 (3) |
O1—Cu1—N1i | 85.9 (2) | C9—C8—O3 | 115.2 (3) |
O1i—Cu1—N1 | 83.9 (1) | C10—C9—C8 | 118.6 (3) |
O1i—Cu1—N1i | 82.1 (1) | C10—C9—H9 | 120.7 |
O1i—Cu1—O1w | 114.0 (2) | C8—C9—H9 | 120.7 |
O1w—Cu1—N1 | 105.4 (2) | C9—C10—C11 | 121.8 (3) |
O1w—Cu1—N1i | 105.0 (2) | C9—C10—H10 | 119.1 |
N1—Cu1—N1i | 149.6 (1) | C11—C10—H10 | 119.1 |
O1—Cu1'—O1i | 180 | C12—C11—C10 | 118.5 (3) |
O1—Cu1'—N1 | 91.1 (1) | C12—C11—H11 | 120.7 |
O1—Cu1'—N1i | 88.9 (1) | C10—C11—H11 | 120.7 |
O1i—Cu1'—N1 | 88.9 (1) | C11—C12—O4 | 124.9 (3) |
O1i—Cu1'—N1i | 91.1 (1) | C11—C12—C13 | 120.9 (3) |
N1—Cu1'—N1i | 180 | O4—C12—C13 | 114.2 (3) |
O5—Cu2—O7 | 170.4 (1) | C8—C13—C12 | 119.2 (3) |
O5—Cu2—N2 | 91.5 (1) | C8—C13—H13 | 120.4 |
O5—Cu2—N3 | 87.5 (1) | C12—C13—H13 | 120.4 |
O5—Cu2—O2w | 97.3 (1) | O4—C14—C15 | 112.6 (2) |
O7—Cu2—N2 | 89.9 (1) | O4—C14—H14a | 109.1 |
O7—Cu2—N3 | 89.8 (1) | C15—C14—H14a | 109.1 |
O7—Cu2—O2w | 92.2 (1) | O4—C14—H14b | 109.1 |
O2w—Cu2—N2 | 92.7 (1) | C15—C14—H14b | 109.1 |
O2w—Cu2—N3 | 95.5 (1) | H14a—C14—H14b | 107.8 |
N2—Cu2—N3 | 171.8 (1) | O6—C15—O5 | 126.4 (3) |
O11—Cu3—O11ii | 150.9 (3) | O6—C15—C14 | 119.0 (3) |
O11—Cu3—O3w | 110.1 (4) | O5—C15—C14 | 114.6 (3) |
O11—Cu3—N4 | 86.3 (3) | N2—C16—C17 | 122.3 (4) |
O11—Cu3—N4ii | 82.4 (3) | N2—C16—H16 | 118.9 |
O11ii—Cu3—N4 | 92.5 (4) | C17—C16—H16 | 118.9 |
O11ii—Cu3—N4ii | 85.2 (4) | C18—C17—C16 | 119.3 (4) |
O11ii—Cu3—O3w | 98.3 (3) | C18—C17—H17 | 120.3 |
O3w—Cu3—N4 | 105.1 (3) | C16—C17—H17 | 120.3 |
O3w—Cu3—N4ii | 103.0 (3) | C17—C18—C19 | 118.8 (4) |
N4—Cu3—N4ii | 151.9 (3) | C17—C18—H18 | 120.6 |
O11—Cu3'—O11ii | 180 | C19—C18—H18 | 120.6 |
O11—Cu3'—N4 | 89.3 (1) | C18—C19—C20 | 119.2 (4) |
O11—Cu3'—N4ii | 90.7 (1) | C18—C19—H19 | 120.4 |
O11ii—Cu3'—N4 | 90.7 (1) | C20—C19—H19 | 120.4 |
O11ii—Cu3'—N4ii | 89.3 (1) | N2—C20—C19 | 122.4 (3) |
N4—Cu3'—N4ii | 180 | N2—C20—H20 | 118.8 |
C6—O1—Cu1 | 134.9 (3) | C19—C20—H20 | 118.8 |
C6—O1—Cu1' | 119.3 (3) | N3—C21—C22 | 122.5 (4) |
C6—O1—Cu1i | 105.3 (3) | N3—C21—H21 | 118.7 |
Cu1—O1—Cu1i | 30.85 (11) | C22—C21—H21 | 118.7 |
C8—O3—C7 | 118.1 (3) | C23—C22—C21 | 119.3 (4) |
C12—O4—C14 | 117.8 (3) | C23—C22—H22 | 120.3 |
C15—O5—Cu2 | 124.2 (2) | C21—C22—H22 | 120.3 |
C26—O7—Cu2 | 116.21 (18) | C22—C23—C24 | 118.3 (4) |
C28—O9—C27 | 116.6 (3) | C22—C23—H23 | 120.8 |
C32—O10—C34 | 117.0 (3) | C24—C23—H23 | 120.8 |
C35—O11—Cu3ii | 137.0 (3) | C25—C24—C23 | 119.8 (4) |
C35—O11—Cu3' | 123.2 (3) | C25—C24—H24 | 120.1 |
C35—O11—Cu3 | 110.3 (3) | C23—C24—H24 | 120.1 |
Cu1—O1w—H1w1 | 87 (3) | N3—C25—C24 | 122.0 (3) |
Cu1—O1w—H1w2 | 84 (3) | N3—C25—H25 | 119.0 |
H1w1—O1w—H1w2 | 110.6 (18) | C24—C25—H25 | 119.0 |
Cu2—O2w—H2w1 | 132 (2) | O8—C26—O7 | 125.2 (3) |
Cu2—O2w—H2w2 | 108 (2) | O8—C26—C27 | 120.5 (3) |
H2w1—O2w—H2w2 | 109.1 (17) | O7—C26—C27 | 114.3 (3) |
Cu3—O3w—H3w1 | 102 (3) | O9—C27—C26 | 113.3 (2) |
Cu3—O3w—H3w2 | 111 (3) | O9—C27—H27a | 108.9 |
H3w1—O3w—H3w2 | 108.4 (17) | C26—C27—H27a | 108.9 |
H4w1—O4w—H4w2 | 108.0 (17) | O9—C27—H27b | 108.9 |
H5w1—O5w—H5w2 | 107.7 (16) | C26—C27—H27b | 108.9 |
H6w1—O6w—H6w2 | 107.7 (17) | H27a—C27—H27b | 107.7 |
C5—N1—C1 | 117.5 (3) | O9—C28—C33 | 114.6 (3) |
C5—N1—Cu1 | 108.0 (3) | O9—C28—C29 | 124.6 (3) |
C1—N1—Cu1 | 133.8 (3) | C33—C28—C29 | 120.9 (3) |
C5—N1—Cu1' | 122.0 (3) | C30—C29—C28 | 118.3 (3) |
C1—N1—Cu1' | 120.5 (3) | C30—C29—H29 | 120.8 |
C5—N1—Cu1i | 134.3 (3) | C28—C29—H29 | 120.8 |
C1—N1—Cu1i | 107.6 (3) | C29—C30—C31 | 121.6 (3) |
C20—N2—C16 | 118.1 (3) | C29—C30—H30 | 119.2 |
C20—N2—Cu2 | 121.6 (2) | C31—C30—H30 | 119.2 |
C16—N2—Cu2 | 120.3 (3) | C30—C31—C32 | 119.4 (3) |
C25—N3—C21 | 118.0 (3) | C30—C31—H31 | 120.3 |
C25—N3—Cu2 | 121.7 (2) | C32—C31—H31 | 120.3 |
C21—N3—Cu2 | 120.3 (2) | C33—C32—O10 | 124.2 (3) |
C40—N4—C36 | 118.1 (3) | C33—C32—C31 | 120.3 (3) |
C40—N4—Cu3 | 108.6 (3) | O10—C32—C31 | 115.4 (3) |
C36—N4—Cu3 | 132.5 (3) | C32—C33—C28 | 119.4 (3) |
C40—N4—Cu3' | 121.2 (2) | C32—C33—H33 | 120.3 |
C36—N4—Cu3' | 120.7 (3) | C28—C33—H33 | 120.3 |
C40—N4—Cu3ii | 132.0 (3) | O10—C34—C35 | 113.2 (3) |
C36—N4—Cu3ii | 109.4 (3) | O10—C34—H34a | 108.9 |
N1—C1—C2 | 122.5 (5) | C35—C34—H34a | 108.9 |
N1—C1—H1 | 118.8 | O10—C34—H34b | 108.9 |
C2—C1—H1 | 118.8 | C35—C34—H34b | 108.9 |
C3—C2—C1 | 119.2 (4) | H34a—C34—H34b | 107.8 |
C3—C2—H2 | 120.4 | O12—C35—O11 | 128.6 (4) |
C1—C2—H2 | 120.4 | O12—C35—C34 | 118.3 (4) |
C2—C3—C4 | 118.8 (4) | O11—C35—C34 | 113.1 (4) |
C2—C3—H3 | 120.6 | N4—C36—C37 | 121.5 (4) |
C4—C3—H3 | 120.6 | N4—C36—H36 | 119.3 |
C5—C4—C3 | 118.7 (5) | C37—C36—H36 | 119.3 |
C5—C4—H4 | 120.7 | C38—C37—C36 | 120.2 (4) |
C3—C4—H4 | 120.7 | C38—C37—H37 | 119.9 |
N1—C5—C4 | 123.4 (4) | C36—C37—H37 | 119.9 |
N1—C5—H5 | 118.3 | C37—C38—C39 | 118.3 (4) |
C4—C5—H5 | 118.3 | C37—C38—H38 | 120.9 |
O2—C6—O1 | 127.6 (4) | C39—C38—H38 | 120.9 |
O2—C6—C7 | 119.3 (4) | C38—C39—C40 | 118.7 (4) |
O1—C6—C7 | 113.1 (4) | C38—C39—H39 | 120.6 |
O3—C7—C6 | 114.8 (3) | C40—C39—H39 | 120.6 |
O3—C7—H7a | 108.6 | N4—C40—C39 | 123.2 (4) |
C6—C7—H7a | 108.6 | N4—C40—H40 | 118.4 |
O3—C7—H7b | 108.6 | C39—C40—H40 | 118.4 |
C6—C7—H7b | 108.6 | ||
N1—Cu1—O1—C6 | −62.6 (4) | O11—Cu3'—N4—Cu3 | 100.2 (11) |
O1i—Cu1—O1—C6 | 19.9 (5) | O11ii—Cu3'—N4—Cu3ii | 100.2 (10) |
N1i—Cu1—O1—C6 | 87.0 (4) | O11—Cu3'—N4—Cu3ii | −79.8 (10) |
O1w—Cu1—O1—C6 | −168.4 (3) | C5—N1—C1—C2 | −2.3 (7) |
N1—Cu1—O1—Cu1' | −82.4 (3) | Cu1—N1—C1—C2 | 167.0 (4) |
O1i—Cu1—O1—Cu1' | 0.000 (1) | Cu1'—N1—C1—C2 | 177.8 (4) |
N1i—Cu1—O1—Cu1' | 67.1 (3) | Cu1i—N1—C1—C2 | −174.7 (4) |
O1w—Cu1—O1—Cu1' | 171.7 (3) | N1—C1—C2—C3 | 0.7 (8) |
N1—Cu1—O1—Cu1i | −82.4 (3) | C1—C2—C3—C4 | 1.4 (9) |
O1i—Cu1—O1—Cu1i | 0.0 | C2—C3—C4—C5 | −1.9 (9) |
N1i—Cu1—O1—Cu1i | 67.1 (3) | C1—N1—C5—C4 | 1.7 (8) |
O1w—Cu1—O1—Cu1i | 171.7 (3) | Cu1—N1—C5—C4 | −170.2 (5) |
N1—Cu1'—O1—C6 | −82.8 (3) | Cu1'—N1—C5—C4 | −178.4 (4) |
N1i—Cu1'—O1—C6 | 97.2 (3) | Cu1i—N1—C5—C4 | 171.5 (4) |
N1—Cu1'—O1—Cu1 | 81.1 (3) | C3—C4—C5—N1 | 0.4 (9) |
N1i—Cu1'—O1—Cu1 | −98.9 (3) | Cu1—O1—C6—O2 | −2.2 (6) |
N1—Cu1'—O1—Cu1i | −98.9 (3) | Cu1'—O1—C6—O2 | 4.1 (5) |
N1i—Cu1'—O1—Cu1i | 81.1 (3) | Cu1i—O1—C6—O2 | 8.2 (4) |
N2—Cu2—O5—C15 | −114.4 (3) | Cu1—O1—C6—C7 | 180.0 (2) |
N3—Cu2—O5—C15 | 73.7 (3) | Cu1'—O1—C6—C7 | −173.72 (19) |
O2w—Cu2—O5—C15 | −21.4 (3) | Cu1i—O1—C6—C7 | −169.6 (2) |
N2—Cu2—O7—C26 | −79.8 (2) | C8—O3—C7—C6 | 78.0 (4) |
N3—Cu2—O7—C26 | 92.0 (2) | O2—C6—C7—O3 | 18.7 (4) |
O2w—Cu2—O7—C26 | −172.5 (2) | O1—C6—C7—O3 | −163.3 (3) |
N4—Cu3'—O11—C35 | −100.3 (3) | C7—O3—C8—C13 | −7.5 (5) |
N4ii—Cu3'—O11—C35 | 79.7 (3) | C7—O3—C8—C9 | 171.9 (3) |
N4—Cu3'—O11—Cu3ii | 102.3 (10) | C13—C8—C9—C10 | 1.6 (5) |
N4ii—Cu3'—O11—Cu3ii | −77.7 (10) | O3—C8—C9—C10 | −177.8 (3) |
N4—Cu3'—O11—Cu3 | −77.7 (10) | C8—C9—C10—C11 | −0.9 (5) |
N4ii—Cu3'—O11—Cu3 | 102.3 (10) | C9—C10—C11—C12 | −0.6 (5) |
O11ii—Cu3—O11—C35 | 159.9 (9) | C10—C11—C12—O4 | −177.2 (3) |
N4—Cu3—O11—C35 | −111.5 (3) | C10—C11—C12—C13 | 1.5 (5) |
N4ii—Cu3—O11—C35 | 94.4 (3) | C14—O4—C12—C11 | −12.4 (5) |
O3w—Cu3—O11—C35 | −6.7 (5) | C14—O4—C12—C13 | 168.8 (3) |
O11ii—Cu3—O11—Cu3ii | 0.000 (3) | C9—C8—C13—C12 | −0.8 (5) |
N4—Cu3—O11—Cu3ii | 88.6 (10) | O3—C8—C13—C12 | 178.6 (3) |
N4ii—Cu3—O11—Cu3ii | −65.5 (9) | C11—C12—C13—C8 | −0.8 (5) |
O3w—Cu3—O11—Cu3ii | −166.6 (13) | O4—C12—C13—C8 | 178.0 (3) |
O11ii—Cu3—O11—Cu3' | 0.000 (2) | C12—O4—C14—C15 | −71.0 (4) |
N4—Cu3—O11—Cu3' | 88.6 (10) | Cu2—O5—C15—O6 | 14.2 (5) |
N4ii—Cu3—O11—Cu3' | −65.5 (9) | Cu2—O5—C15—C14 | −166.9 (2) |
O3w—Cu3—O11—Cu3' | −166.6 (13) | O4—C14—C15—O6 | −8.8 (5) |
O1—Cu1—N1—C5 | −67.4 (4) | O4—C14—C15—O5 | 172.1 (3) |
O1i—Cu1—N1—C5 | 143.3 (4) | C20—N2—C16—C17 | 0.3 (5) |
N1i—Cu1—N1—C5 | −153.6 (4) | Cu2—N2—C16—C17 | −178.5 (3) |
O1w—Cu1—N1—C5 | 30.1 (4) | N2—C16—C17—C18 | −0.3 (6) |
O1—Cu1—N1—C1 | 122.6 (5) | C16—C17—C18—C19 | 0.2 (6) |
O1i—Cu1—N1—C1 | −26.6 (5) | C17—C18—C19—C20 | −0.1 (6) |
N1i—Cu1—N1—C1 | 36.4 (6) | C16—N2—C20—C19 | −0.2 (5) |
O1w—Cu1—N1—C1 | −139.9 (5) | Cu2—N2—C20—C19 | 178.6 (3) |
O1—Cu1—N1—Cu1' | 86.2 (3) | C18—C19—C20—N2 | 0.2 (6) |
O1i—Cu1—N1—Cu1' | −63.0 (3) | C25—N3—C21—C22 | −2.3 (5) |
N1i—Cu1—N1—Cu1' | 0.0 | Cu2—N3—C21—C22 | 175.6 (3) |
O1w—Cu1—N1—Cu1' | −176.3 (4) | N3—C21—C22—C23 | 1.7 (6) |
O1—Cu1—N1—Cu1i | 86.2 (3) | C21—C22—C23—C24 | 0.1 (6) |
O1i—Cu1—N1—Cu1i | −63.0 (3) | C22—C23—C24—C25 | −1.1 (6) |
N1i—Cu1—N1—Cu1i | 0.0 | C21—N3—C25—C24 | 1.2 (5) |
O1w—Cu1—N1—Cu1i | −176.3 (4) | Cu2—N3—C25—C24 | −176.6 (2) |
O1i—Cu1'—N1—C5 | 133.1 (4) | C23—C24—C25—N3 | 0.4 (5) |
O1—Cu1'—N1—C5 | −46.9 (4) | Cu2—O7—C26—O8 | 2.7 (4) |
O1i—Cu1'—N1—C1 | −46.9 (4) | Cu2—O7—C26—C27 | −175.6 (2) |
O1—Cu1'—N1—C1 | 133.1 (4) | C28—O9—C27—C26 | 70.9 (4) |
O1i—Cu1'—N1—Cu1 | 103.3 (3) | O8—C26—C27—O9 | 23.5 (5) |
O1—Cu1'—N1—Cu1 | −76.7 (3) | O7—C26—C27—O9 | −158.1 (3) |
O1i—Cu1'—N1—Cu1i | −76.7 (3) | C27—O9—C28—C33 | −178.8 (3) |
O1—Cu1'—N1—Cu1i | 103.3 (3) | C27—O9—C28—C29 | −0.1 (5) |
O5—Cu2—N2—C20 | 133.0 (3) | O9—C28—C29—C30 | −178.1 (3) |
O7—Cu2—N2—C20 | −56.5 (3) | C33—C28—C29—C30 | 0.6 (5) |
O2w—Cu2—N2—C20 | 35.6 (3) | C28—C29—C30—C31 | −0.4 (6) |
O5—Cu2—N2—C16 | −48.2 (3) | C29—C30—C31—C32 | 0.6 (6) |
O7—Cu2—N2—C16 | 122.3 (3) | C34—O10—C32—C33 | −15.8 (5) |
O2w—Cu2—N2—C16 | −145.6 (3) | C34—O10—C32—C31 | 165.6 (3) |
O5—Cu2—N3—C25 | 51.1 (2) | C30—C31—C32—C33 | −0.9 (5) |
O7—Cu2—N3—C25 | −119.6 (2) | C30—C31—C32—O10 | 177.8 (3) |
O2w—Cu2—N3—C25 | 148.2 (2) | O10—C32—C33—C28 | −177.6 (3) |
O5—Cu2—N3—C21 | −126.7 (2) | C31—C32—C33—C28 | 1.0 (5) |
O7—Cu2—N3—C21 | 62.5 (2) | O9—C28—C33—C32 | 177.9 (3) |
O2w—Cu2—N3—C21 | −29.6 (3) | C29—C28—C33—C32 | −0.9 (5) |
O11ii—Cu3—N4—C40 | −65.8 (4) | C32—O10—C34—C35 | −69.9 (4) |
O11—Cu3—N4—C40 | 143.3 (4) | Cu3ii—O11—C35—O12 | 6.3 (7) |
N4ii—Cu3—N4—C40 | −150.3 (10) | Cu3'—O11—C35—O12 | −2.2 (5) |
O3w—Cu3—N4—C40 | 33.5 (5) | Cu3—O11—C35—O12 | −7.9 (5) |
O11ii—Cu3—N4—C36 | 125.1 (5) | Cu3ii—O11—C35—C34 | −174.6 (4) |
O11—Cu3—N4—C36 | −25.8 (6) | Cu3'—O11—C35—C34 | 176.9 (2) |
N4ii—Cu3—N4—C36 | 40.6 (13) | Cu3—O11—C35—C34 | 171.3 (3) |
O3w—Cu3—N4—C36 | −135.6 (4) | O10—C34—C35—O12 | −19.4 (5) |
O11ii—Cu3—N4—Cu3' | 84.5 (10) | O10—C34—C35—O11 | 161.4 (3) |
O11—Cu3—N4—Cu3' | −66.4 (9) | C40—N4—C36—C37 | −2.1 (7) |
N4ii—Cu3—N4—Cu3' | 0.000 (3) | Cu3—N4—C36—C37 | 166.2 (5) |
O3w—Cu3—N4—Cu3' | −176.2 (13) | Cu3'—N4—C36—C37 | 177.3 (4) |
O11ii—Cu3—N4—Cu3ii | 84.5 (10) | Cu3ii—N4—C36—C37 | −174.8 (5) |
O11—Cu3—N4—Cu3ii | −66.4 (9) | N4—C36—C37—C38 | 0.3 (8) |
N4ii—Cu3—N4—Cu3ii | 0.000 (2) | C36—C37—C38—C39 | 1.0 (9) |
O3w—Cu3—N4—Cu3ii | −176.2 (13) | C37—C38—C39—C40 | −0.5 (9) |
O11ii—Cu3'—N4—C40 | −46.5 (4) | C36—N4—C40—C39 | 2.6 (8) |
O11—Cu3'—N4—C40 | 133.5 (4) | Cu3—N4—C40—C39 | −168.3 (5) |
O11ii—Cu3'—N4—C36 | 134.1 (3) | Cu3'—N4—C40—C39 | −176.8 (4) |
O11—Cu3'—N4—C36 | −45.9 (3) | Cu3ii—N4—C40—C39 | 173.4 (5) |
O11ii—Cu3'—N4—Cu3 | −79.8 (11) | C38—C39—C40—N4 | −1.3 (9) |
Symmetry codes: (i) −x, −y+2, −z; (ii) −x+3, −y+1, −z+2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w2···O2i | 0.85 (1) | 2.02 (3) | 2.792 (5) | 151 (5) |
O1w—H1w2···O12iii | 0.85 (1) | 2.83 (5) | 3.166 (5) | 106 (4) |
O2w—H2w2···O6 | 0.85 (1) | 1.95 (2) | 2.663 (4) | 140 (3) |
O2w—H2w1···O4w | 0.85 (1) | 1.90 (1) | 2.741 (4) | 172 (5) |
O3w—H3w2···O3iv | 0.85 (1) | 2.67 (4) | 3.189 (5) | 121 (4) |
O3w—H3w1···O12 | 0.86 (1) | 2.04 (3) | 2.722 (4) | 136 (4) |
O4w—H4w2···O6v | 0.86 (1) | 2.17 (2) | 2.919 (4) | 146 (4) |
O4w—H4w1···O5w | 0.86 (1) | 2.02 (2) | 2.812 (4) | 154 (5) |
O5w—H5w1···O1v | 0.86 (1) | 2.34 (4) | 2.982 (5) | 132 (4) |
O5w—H5w2···O7 | 0.86 (1) | 1.99 (2) | 2.830 (3) | 165 (5) |
O6w—H6w1···O8 | 0.86 (1) | 2.05 (2) | 2.889 (4) | 165 (6) |
O6w—H6w2···O9vi | 0.86 (1) | 2.52 (3) | 3.146 (4) | 131 (4) |
Symmetry codes: (i) −x, −y+2, −z; (iii) −x+2, −y+2, −z+1; (iv) x+2, y, z+1; (v) −x+1, −y+2, −z+1; (vi) −x+2, −y+1, −z+1. |