metal-organic compounds
Di-μ3-acetato-bis{μ-6,6′-diethoxy-2,2′-[propane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}dicadmiumdisodium ethanol 0.67-solvate
aDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia, and bChemistry Department, King Abdulaziz University, PO Box 80203 Jeddah, Saudi Arabia
*Correspondence e-mail: seikweng@um.edu.my
In the crystal of the title compound, [Cd2Na2(C2H3O2)2(C21H24N2O4)2]·0.67C2H6O, the doubly deprotonated Schiff base ligand N,N′,O,O′-chelates to the CdII cation, which is also O,O′-chelated by the acetate ion. Two Cd–Schiff base units are connected to two Na+ atoms to form the tetranuclear complex, in which the Cd2+ and Na+ cations show distorted octahedral coordinations. The consists of half a tetranuclear molecule (lying on an inversion center) and a full tetranuclear molecule (lying on a general position) along with a lattice ethanol molecule, which links to the coordinating acetate ion via an O—H⋯O hydrogen bond. In the crystal, the propyl and ethyl groups of the complex molecule are disordered over two positions in a 1:1 ratio; the ethyl group of the lattice ethanol molecule is also equally disordered over two positions.
Related literature
For the synthesis and structure of the Schiff base ligand, see: Fun et al. (2009); Jia (2009).
Experimental
Crystal data
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Refinement
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Data collection: APEX2 (Bruker, 2009); cell SAINT (Bruker, 2009); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2010).
Supporting information
10.1107/S1600536812047356/xu5642sup1.cif
contains datablocks global, I. DOI:Structure factors: contains datablock I. DOI: 10.1107/S1600536812047356/xu5642Isup2.hkl
The Schiff base was synthesized according to the literatue proceduce (Fun et al., 2009; Jia 2009). Cadmium dichloride (1 mmol), sodium acetate (2 mmol) and the Schiff base (1 mmol) were dissolved in 25 mol e thanol. Light yellow crystals were isolated from the filtered solution after several days.
Carbon-bound H-atoms were placed in calculated positions (C—H 0.95 to 0.99 Å) and were included in the
in the riding model approximation, with U(H) set to 1.2 to 1.5U(C).The hydroxy H-atom was placed in a calculated position (O–H 0.84 Å) and its temperature factor tied by a factor of 1.5 times.
The
consists of a CdNa(CH3CO2)(C21H24N2O4)molecule that is near a center-of-inversion (that results in the formation of a centrosymmetric dimer), a dinculear [CdNa(CH3CO2)(C21H24N2O4)]2 molecule (that lies on a general position) and an ethanol of crystallization. In the both, the carbon segment of the N–CH2–CH(CH3)–N fragment is disordered over two positions. However, in the second dimer, one ethoxy group of each C21H24N2O4 dianion is disordered over two positions, one in respect of the ethoxy group and the other in respect of the ethyl fragment only. The solvent molecule is also disordered in the ethyl fragment. As the occupancy refined to nearly 1:1, the occupancy was then fixed as exactly 0.5 for all components.To treat the disorder, carbon-carbon distances were restrained to 1.50±0.01 Å, carbon–nitrogen distances to 1.45±0.01 Å and carbon-oxygen distances to 1.45±0.01 Å. The temperature factors of the primed atoms were set to those of the unprimed ones; the anisotropic temperature factors were also tightly restrained to be nearly isotropic.
The nitrogen atoms that are involved in coordination were also tightly restrained in the anisotropic temperature factors.
Omitted from the
were the reflections seriously affected by the beam stop: (1 0 0), (0 1 0), (0 0 1), (1 1 0), (0 1 1) and (1 0 1).The final difference Fourier map had a peak at 0.80 Å from Cd3 and a hole at 0.68 Å from the same atom.
Data collection: APEX2 (Bruker, 2009); cell
SAINT (Bruker, 2009); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2010).[Cd2Na2(C2H3O2)2(C21H24N2O4)2]·0.67C2H6O | Z = 3 |
Mr = 1156.42 | F(000) = 1768 |
Triclinic, P1 | Dx = 1.546 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 13.3568 (8) Å | Cell parameters from 9846 reflections |
b = 15.0271 (9) Å | θ = 2.3–28.3° |
c = 20.7493 (13) Å | µ = 0.94 mm−1 |
α = 71.359 (2)° | T = 100 K |
β = 71.551 (2)° | Prism, light yellow |
γ = 89.253 (2)° | 0.15 × 0.10 × 0.10 mm |
V = 3725.4 (4) Å3 |
Bruker SMART APEX diffractometer | 17030 independent reflections |
Radiation source: fine-focus sealed tube | 14709 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.017 |
ω scans | θmax = 27.5°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −17→17 |
Tmin = 0.872, Tmax = 0.912 | k = −19→19 |
35751 measured reflections | l = −26→26 |
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)] = 0.054 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.147 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0689P)2 + 10.728P] where P = (Fo2 + 2Fc2)/3 |
17030 reflections | (Δ/σ)max = 0.001 |
897 parameters | Δρmax = 2.21 e Å−3 |
176 restraints | Δρmin = −1.50 e Å−3 |
[Cd2Na2(C2H3O2)2(C21H24N2O4)2]·0.67C2H6O | γ = 89.253 (2)° |
Mr = 1156.42 | V = 3725.4 (4) Å3 |
Triclinic, P1 | Z = 3 |
a = 13.3568 (8) Å | Mo Kα radiation |
b = 15.0271 (9) Å | µ = 0.94 mm−1 |
c = 20.7493 (13) Å | T = 100 K |
α = 71.359 (2)° | 0.15 × 0.10 × 0.10 mm |
β = 71.551 (2)° |
Bruker SMART APEX diffractometer | 17030 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | 14709 reflections with I > 2σ(I) |
Tmin = 0.872, Tmax = 0.912 | Rint = 0.017 |
35751 measured reflections |
R[F2 > 2σ(F2)] = 0.054 | 176 restraints |
wR(F2) = 0.147 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0689P)2 + 10.728P] where P = (Fo2 + 2Fc2)/3 |
17030 reflections | Δρmax = 2.21 e Å−3 |
897 parameters | Δρmin = −1.50 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cd1 | 1.03035 (3) | 0.38345 (2) | 0.396852 (17) | 0.03411 (9) | |
Cd2 | −0.06583 (3) | 0.98869 (2) | 0.746595 (16) | 0.03469 (9) | |
Cd3 | 0.18049 (3) | 0.78325 (2) | 0.958660 (19) | 0.04274 (10) | |
Na1 | 0.86760 (12) | 0.48273 (12) | 0.52155 (9) | 0.0318 (3) | |
Na2 | 0.17651 (15) | 0.93330 (13) | 0.78200 (10) | 0.0415 (4) | |
Na3 | −0.04807 (17) | 0.81139 (12) | 0.90295 (9) | 0.0429 (4) | |
O1 | 0.7212 (3) | 0.3595 (2) | 0.59619 (18) | 0.0459 (8) | |
O2 | 0.8772 (2) | 0.3497 (2) | 0.48667 (17) | 0.0341 (6) | |
O3 | 1.1635 (2) | 0.3880 (2) | 0.43970 (16) | 0.0338 (6) | |
O4 | 1.2798 (2) | 0.4262 (2) | 0.50874 (17) | 0.0355 (6) | |
O5 | 1.0114 (2) | 0.5363 (2) | 0.41665 (17) | 0.0344 (6) | |
O6 | 1.0231 (4) | 0.5266 (3) | 0.3113 (2) | 0.0601 (10) | |
O7 | 0.2998 (3) | 0.9376 (2) | 0.6632 (2) | 0.0473 (8) | |
O8 | 0.1020 (2) | 0.9709 (2) | 0.68944 (15) | 0.0363 (7) | |
O9 | −0.1400 (3) | 0.8480 (2) | 0.82239 (17) | 0.0410 (7) | |
O10 | −0.1663 (4) | 0.6828 (3) | 0.9197 (2) | 0.0723 (13) | |
O11 | 0.0123 (3) | 0.9683 (2) | 0.84160 (16) | 0.0380 (7) | |
O12 | −0.0668 (4) | 1.0948 (2) | 0.8062 (2) | 0.0562 (10) | |
O13 | 0.2671 (9) | 1.0830 (8) | 0.7738 (7) | 0.045 (2) | 0.50 |
O14 | 0.2510 (3) | 0.9186 (2) | 0.8728 (2) | 0.0469 (8) | |
O15 | 0.0078 (3) | 0.7742 (2) | 1.00104 (17) | 0.0440 (8) | |
O16 | −0.1847 (3) | 0.8139 (3) | 1.01538 (18) | 0.0508 (9) | |
O17 | 0.2258 (4) | 0.6807 (3) | 0.8973 (2) | 0.0655 (12) | |
O18 | 0.1229 (3) | 0.7726 (2) | 0.8461 (2) | 0.0536 (9) | |
O19 | 0.3700 (3) | 0.5538 (3) | 0.9191 (2) | 0.0647 (11) | |
H19 | 0.3384 | 0.6020 | 0.9216 | 0.097* | |
N1 | 0.9465 (5) | 0.2741 (5) | 0.3691 (3) | 0.0831 (18) | |
N2 | 1.1589 (6) | 0.3265 (5) | 0.3226 (4) | 0.091 (2) | |
N3 | −0.0542 (4) | 1.0849 (4) | 0.6337 (3) | 0.0657 (14) | |
N4 | −0.2346 (4) | 0.9964 (5) | 0.7381 (3) | 0.0795 (17) | |
N5 | 0.3211 (5) | 0.8133 (4) | 0.9938 (3) | 0.0805 (17) | |
N6 | 0.1538 (4) | 0.6793 (4) | 1.0724 (3) | 0.0692 (14) | |
C1 | 0.6937 (6) | 0.3894 (5) | 0.7061 (3) | 0.0687 (18) | |
H1A | 0.6406 | 0.3869 | 0.7520 | 0.103* | |
H1B | 0.7250 | 0.4546 | 0.6790 | 0.103* | |
H1C | 0.7494 | 0.3492 | 0.7155 | 0.103* | |
C2 | 0.6421 (4) | 0.3551 (4) | 0.6633 (3) | 0.0609 (15) | |
H2A | 0.6100 | 0.2893 | 0.6904 | 0.073* | |
H2B | 0.5852 | 0.3949 | 0.6540 | 0.073* | |
C3 | 0.6979 (2) | 0.3133 (2) | 0.55485 (17) | 0.0455 (12) | |
C4 | 0.5973 (2) | 0.2725 (3) | 0.56842 (19) | 0.0617 (16) | |
H4 | 0.5394 | 0.2776 | 0.6075 | 0.074* | |
C5 | 0.5815 (2) | 0.2242 (3) | 0.5249 (2) | 0.082 (3) | |
H5 | 0.5127 | 0.1963 | 0.5341 | 0.098* | |
C6 | 0.6662 (3) | 0.2168 (2) | 0.4677 (2) | 0.0669 (19) | |
H6 | 0.6554 | 0.1838 | 0.4380 | 0.080* | |
C7 | 0.7668 (3) | 0.2576 (2) | 0.45416 (17) | 0.0549 (15) | |
C8 | 0.7827 (2) | 0.3059 (2) | 0.49772 (17) | 0.0394 (10) | |
C9 | 0.8499 (6) | 0.2395 (5) | 0.3953 (4) | 0.0722 (19) | |
H9 | 0.8297 | 0.1978 | 0.3745 | 0.087* | |
C10 | 1.0236 (11) | 0.2489 (11) | 0.3104 (7) | 0.097 (4) | 0.50 |
H10 | 0.9882 | 0.2330 | 0.2791 | 0.116* | 0.50 |
C11 | 1.0697 (13) | 0.1638 (9) | 0.3495 (7) | 0.083 (3) | 0.50 |
H11A | 1.0128 | 0.1129 | 0.3795 | 0.125* | 0.50 |
H11B | 1.1032 | 0.1813 | 0.3801 | 0.125* | 0.50 |
H11C | 1.1227 | 0.1423 | 0.3142 | 0.125* | 0.50 |
C12 | 1.1181 (16) | 0.3192 (11) | 0.2667 (7) | 0.099 (4) | 0.50 |
H12A | 1.1705 | 0.2960 | 0.2314 | 0.118* | 0.50 |
H12B | 1.0976 | 0.3805 | 0.2410 | 0.118* | 0.50 |
C13 | 1.2576 (6) | 0.3187 (6) | 0.3159 (4) | 0.078 (2) | |
H13 | 1.2975 | 0.2924 | 0.2809 | 0.094* | |
C14 | 1.3118 (2) | 0.3462 (2) | 0.35648 (16) | 0.0472 (11) | |
C15 | 1.4201 (3) | 0.3379 (3) | 0.33336 (16) | 0.0584 (15) | |
H15 | 1.4507 | 0.3174 | 0.2932 | 0.070* | |
C16 | 1.48359 (18) | 0.3595 (3) | 0.3690 (2) | 0.0641 (17) | |
H16 | 1.5576 | 0.3538 | 0.3533 | 0.077* | |
C17 | 1.4388 (2) | 0.3895 (3) | 0.42785 (19) | 0.0514 (13) | |
H17 | 1.4822 | 0.4043 | 0.4522 | 0.062* | |
C18 | 1.3305 (2) | 0.3978 (2) | 0.45097 (14) | 0.0375 (9) | |
C19 | 1.26703 (17) | 0.3762 (2) | 0.41529 (16) | 0.0359 (9) | |
C20 | 1.3438 (4) | 0.4527 (4) | 0.5448 (3) | 0.0440 (11) | |
H20A | 1.3942 | 0.5082 | 0.5114 | 0.053* | |
H20B | 1.3849 | 0.4001 | 0.5614 | 0.053* | |
C21 | 1.2722 (4) | 0.4760 (3) | 0.6078 (3) | 0.0433 (11) | |
H21A | 1.3148 | 0.4938 | 0.6334 | 0.065* | |
H21B | 1.2224 | 0.4208 | 0.6405 | 0.065* | |
H21C | 1.2326 | 0.5288 | 0.5908 | 0.065* | |
C22 | 1.0135 (4) | 0.5736 (3) | 0.3523 (3) | 0.0459 (11) | |
C23 | 1.0023 (7) | 0.6783 (4) | 0.3259 (5) | 0.091 (3) | |
H23A | 0.9476 | 0.6947 | 0.3635 | 0.136* | |
H23B | 0.9819 | 0.6939 | 0.2825 | 0.136* | |
H23C | 1.0701 | 0.7139 | 0.3147 | 0.136* | |
C24 | 0.4195 (6) | 0.8563 (6) | 0.7188 (4) | 0.076 (2) | |
H24A | 0.4944 | 0.8476 | 0.7127 | 0.115* | |
H24B | 0.3812 | 0.7961 | 0.7277 | 0.115* | |
H24C | 0.3888 | 0.8786 | 0.7597 | 0.115* | |
C25 | 0.4107 (4) | 0.9272 (4) | 0.6522 (3) | 0.0546 (13) | |
H25A | 0.4492 | 0.9883 | 0.6426 | 0.065* | |
H25B | 0.4420 | 0.9055 | 0.6103 | 0.065* | |
C26 | 0.2737 (2) | 1.0011 (2) | 0.60811 (16) | 0.0414 (10) | |
C27 | 0.34796 (19) | 1.0500 (3) | 0.54160 (18) | 0.0565 (14) | |
H27 | 0.4203 | 1.0378 | 0.5317 | 0.068* | |
C28 | 0.3164 (2) | 1.1166 (3) | 0.48959 (14) | 0.0633 (16) | |
H28 | 0.3671 | 1.1501 | 0.4441 | 0.076* | |
C29 | 0.2106 (3) | 1.1344 (2) | 0.50408 (15) | 0.0577 (14) | |
H29 | 0.1890 | 1.1800 | 0.4685 | 0.069* | |
C30 | 0.13632 (19) | 1.0855 (2) | 0.57058 (16) | 0.0451 (11) | |
C31 | 0.1679 (2) | 1.0189 (2) | 0.62260 (12) | 0.0371 (9) | |
C32 | 0.0296 (5) | 1.1133 (5) | 0.5777 (3) | 0.0631 (17) | |
H32 | 0.0207 | 1.1578 | 0.5360 | 0.076* | |
C33 | −0.1533 (7) | 1.1080 (10) | 0.6185 (6) | 0.065 (3) | 0.50 |
H33 | −0.1453 | 1.1760 | 0.5882 | 0.078* | 0.50 |
C34 | −0.1884 (13) | 1.0513 (12) | 0.5831 (7) | 0.083 (3) | 0.50 |
H34A | −0.1356 | 1.0610 | 0.5356 | 0.124* | 0.50 |
H34B | −0.2565 | 1.0700 | 0.5774 | 0.124* | 0.50 |
H34C | −0.1968 | 0.9844 | 0.6125 | 0.124* | 0.50 |
C35 | −0.2351 (11) | 1.0942 (8) | 0.6901 (5) | 0.077 (3) | 0.50 |
H35A | −0.3059 | 1.1035 | 0.6848 | 0.093* | 0.50 |
H35B | −0.2187 | 1.1406 | 0.7111 | 0.093* | 0.50 |
C36 | −0.3148 (5) | 0.9325 (6) | 0.7721 (4) | 0.078 (2) | |
H36 | −0.3771 | 0.9471 | 0.7597 | 0.094* | |
C37 | −0.3215 (3) | 0.8418 (3) | 0.8264 (2) | 0.0639 (17) | |
C38 | −0.4208 (3) | 0.7908 (4) | 0.8566 (3) | 0.099 (3) | |
H38 | −0.4782 | 0.8164 | 0.8414 | 0.118* | |
C39 | −0.4360 (3) | 0.7023 (4) | 0.9089 (3) | 0.121 (4) | |
H39 | −0.5039 | 0.6674 | 0.9295 | 0.145* | |
C40 | −0.3520 (4) | 0.6649 (3) | 0.9311 (3) | 0.104 (3) | |
H40 | −0.3624 | 0.6044 | 0.9668 | 0.125* | |
C41 | −0.2528 (3) | 0.7159 (3) | 0.9009 (2) | 0.073 (2) | |
C42 | −0.2375 (2) | 0.8044 (3) | 0.8486 (2) | 0.0511 (13) | |
C43 | −0.1590 (10) | 0.5889 (8) | 0.9701 (8) | 0.062 (3) | 0.50 |
H43A | −0.1948 | 0.5408 | 0.9594 | 0.074* | 0.50 |
H43B | −0.2005 | 0.5870 | 1.0195 | 0.074* | 0.50 |
C44 | −0.0521 (12) | 0.5591 (14) | 0.9709 (11) | 0.086 (3) | 0.50 |
H44A | −0.0602 | 0.4957 | 1.0060 | 0.129* | 0.50 |
H44B | −0.0164 | 0.6035 | 0.9843 | 0.129* | 0.50 |
H44C | −0.0097 | 0.5586 | 0.9229 | 0.129* | 0.50 |
C45 | −0.0190 (5) | 1.0469 (3) | 0.8456 (3) | 0.0468 (12) | |
C46 | 0.0037 (7) | 1.0817 (5) | 0.9010 (4) | 0.075 (2) | |
H46A | 0.0748 | 1.0672 | 0.9027 | 0.112* | |
H46B | −0.0490 | 1.0503 | 0.9485 | 0.112* | |
H46C | 0.0000 | 1.1501 | 0.8877 | 0.112* | |
C47 | 0.2941 (9) | 1.2067 (8) | 0.6528 (5) | 0.0560 (19) | 0.50 |
H47A | 0.2645 | 1.2637 | 0.6304 | 0.084* | 0.50 |
H47B | 0.2903 | 1.1596 | 0.6299 | 0.084* | 0.50 |
H47C | 0.3683 | 1.2224 | 0.6466 | 0.084* | 0.50 |
C48 | 0.2323 (8) | 1.1678 (6) | 0.7310 (5) | 0.0451 (16) | 0.50 |
H48A | 0.2336 | 1.2178 | 0.7523 | 0.054* | 0.50 |
H48B | 0.1576 | 1.1533 | 0.7359 | 0.054* | 0.50 |
C49 | 0.3490 (3) | 1.0626 (3) | 0.80267 (18) | 0.0534 (13) | |
C50 | 0.4344 (4) | 1.1281 (3) | 0.7844 (2) | 0.088 (3) | |
H50 | 0.4448 | 1.1854 | 0.7453 | 0.105* | |
C51 | 0.5045 (3) | 1.1098 (4) | 0.8232 (2) | 0.116 (4) | |
H51 | 0.5629 | 1.1546 | 0.8107 | 0.139* | |
C52 | 0.4893 (3) | 1.0260 (4) | 0.8803 (2) | 0.087 (3) | |
H52 | 0.5372 | 1.0135 | 0.9068 | 0.104* | |
C53 | 0.4038 (3) | 0.9605 (3) | 0.89861 (19) | 0.0570 (14) | |
C54 | 0.3337 (2) | 0.9787 (2) | 0.85979 (19) | 0.0443 (11) | |
C55 | 0.3941 (5) | 0.8812 (6) | 0.9618 (4) | 0.079 (2) | |
H55 | 0.4488 | 0.8790 | 0.9822 | 0.095* | |
C56 | 0.3205 (16) | 0.7377 (10) | 1.0596 (7) | 0.100 (3) | 0.50 |
H56 | 0.3944 | 0.7267 | 1.0599 | 0.120* | 0.50 |
C57 | 0.2597 (15) | 0.7712 (12) | 1.1210 (10) | 0.083 (3) | 0.50 |
H57A | 0.2962 | 0.8301 | 1.1167 | 0.124* | 0.50 |
H57B | 0.2554 | 0.7231 | 1.1670 | 0.124* | 0.50 |
H57C | 0.1879 | 0.7822 | 1.1193 | 0.124* | 0.50 |
C58 | 0.2585 (9) | 0.6476 (11) | 1.0745 (9) | 0.070 (4) | 0.50 |
H58A | 0.2903 | 0.6185 | 1.0370 | 0.084* | 0.50 |
H58B | 0.2531 | 0.6020 | 1.1223 | 0.084* | 0.50 |
C59 | 0.0675 (5) | 0.6449 (4) | 1.1228 (3) | 0.0581 (15) | |
H59 | 0.0731 | 0.6042 | 1.1669 | 0.070* | |
C60 | −0.0402 (2) | 0.6607 (2) | 1.12096 (17) | 0.0475 (12) | |
C61 | −0.1212 (3) | 0.6108 (2) | 1.18367 (14) | 0.0569 (15) | |
H61 | −0.1048 | 0.5655 | 1.2220 | 0.068* | |
C62 | −0.2261 (3) | 0.6271 (2) | 1.19033 (14) | 0.0595 (16) | |
H62 | −0.2814 | 0.5929 | 1.2332 | 0.071* | |
C63 | −0.2500 (2) | 0.6933 (3) | 1.13429 (18) | 0.0582 (14) | |
H63 | −0.3217 | 0.7044 | 1.1388 | 0.070* | |
C64 | −0.1691 (3) | 0.7432 (2) | 1.07158 (14) | 0.0455 (11) | |
C65 | −0.0642 (2) | 0.7270 (2) | 1.06491 (13) | 0.0425 (11) | |
C66 | −0.2863 (5) | 0.8479 (4) | 1.0249 (3) | 0.0549 (13) | |
H66A | −0.3135 | 0.8578 | 1.0721 | 0.066* | |
H66B | −0.3368 | 0.8014 | 1.0236 | 0.066* | |
C67 | −0.2755 (5) | 0.9387 (4) | 0.9656 (3) | 0.0586 (14) | |
H67A | −0.3451 | 0.9630 | 0.9708 | 0.088* | |
H67B | −0.2481 | 0.9283 | 0.9191 | 0.088* | |
H67C | −0.2264 | 0.9846 | 0.9678 | 0.088* | |
C68 | 0.1780 (6) | 0.7045 (4) | 0.8514 (3) | 0.0600 (16) | |
C69 | 0.1894 (8) | 0.6469 (6) | 0.8019 (4) | 0.095 (3) | |
H69A | 0.1720 | 0.6839 | 0.7592 | 0.142* | |
H69B | 0.1410 | 0.5890 | 0.8274 | 0.142* | |
H69C | 0.2626 | 0.6307 | 0.7872 | 0.142* | |
C70 | 0.4124 (13) | 0.5377 (12) | 0.8513 (6) | 0.080 (3) | 0.50 |
H70A | 0.4426 | 0.5977 | 0.8115 | 0.097* | 0.50 |
H70B | 0.3570 | 0.5072 | 0.8409 | 0.097* | 0.50 |
C71 | 0.4968 (16) | 0.4739 (15) | 0.8615 (13) | 0.104 (5) | 0.50 |
H71A | 0.5314 | 0.4601 | 0.8169 | 0.156* | 0.50 |
H71B | 0.4650 | 0.4149 | 0.9008 | 0.156* | 0.50 |
H71C | 0.5494 | 0.5047 | 0.8733 | 0.156* | 0.50 |
O13' | 0.2838 (10) | 1.0734 (8) | 0.7613 (7) | 0.045 (2) | 0.50 |
C10' | 1.0163 (13) | 0.2196 (9) | 0.3295 (8) | 0.097 (4) | 0.50 |
H10B | 0.9820 | 0.2003 | 0.2995 | 0.116* | 0.50 |
H10C | 1.0312 | 0.1620 | 0.3635 | 0.116* | 0.50 |
C11' | 1.1161 (12) | 0.2803 (10) | 0.2833 (8) | 0.083 (3) | 0.50 |
H11' | 1.1699 | 0.2460 | 0.2571 | 0.100* | 0.50 |
C12' | 1.0774 (15) | 0.3605 (10) | 0.2315 (8) | 0.099 (4) | 0.50 |
H12C | 1.1383 | 0.4046 | 0.1965 | 0.148* | 0.50 |
H12D | 1.0275 | 0.3940 | 0.2591 | 0.148* | 0.50 |
H12E | 1.0420 | 0.3338 | 0.2061 | 0.148* | 0.50 |
C33' | −0.1538 (7) | 1.1340 (8) | 0.6426 (7) | 0.065 (3) | 0.50 |
H33B | −0.1529 | 1.1803 | 0.5961 | 0.078* | 0.50 |
H33C | −0.1621 | 1.1672 | 0.6780 | 0.078* | 0.50 |
C34' | −0.2418 (11) | 1.0565 (9) | 0.6694 (5) | 0.083 (3) | 0.50 |
H34' | −0.3109 | 1.0848 | 0.6787 | 0.099* | 0.50 |
C35' | −0.2249 (12) | 1.0239 (11) | 0.6053 (8) | 0.077 (3) | 0.50 |
H35C | −0.2793 | 0.9726 | 0.6175 | 0.116* | 0.50 |
H35D | −0.1546 | 1.0013 | 0.5926 | 0.116* | 0.50 |
H35E | −0.2300 | 1.0767 | 0.5644 | 0.116* | 0.50 |
C56' | 0.3217 (17) | 0.7587 (12) | 1.0664 (6) | 0.100 (3) | 0.50 |
H56' | 0.3954 | 0.7427 | 1.0639 | 0.120* | 0.50 |
C43' | −0.2037 (10) | 0.5897 (7) | 0.9698 (8) | 0.062 (3) | 0.50 |
H43C | −0.2430 | 0.5527 | 0.9521 | 0.074* | 0.50 |
H43D | −0.2479 | 0.5902 | 1.0180 | 0.074* | 0.50 |
C44' | −0.1002 (12) | 0.5566 (14) | 0.9692 (12) | 0.086 (3) | 0.50 |
H44D | −0.1099 | 0.4917 | 1.0025 | 0.129* | 0.50 |
H44E | −0.0625 | 0.5974 | 0.9843 | 0.129* | 0.50 |
H44F | −0.0588 | 0.5583 | 0.9204 | 0.129* | 0.50 |
C47' | 0.1999 (8) | 1.1895 (8) | 0.6973 (7) | 0.0560 (19) | 0.50 |
H47D | 0.2083 | 1.2521 | 0.6609 | 0.084* | 0.50 |
H47E | 0.1424 | 1.1872 | 0.7413 | 0.084* | 0.50 |
H47F | 0.1826 | 1.1414 | 0.6789 | 0.084* | 0.50 |
C48' | 0.3016 (8) | 1.1711 (6) | 0.7139 (5) | 0.0451 (16) | 0.50 |
H48C | 0.3621 | 1.1798 | 0.6692 | 0.054* | 0.50 |
H48D | 0.3159 | 1.2140 | 0.7382 | 0.054* | 0.50 |
C57' | 0.2763 (18) | 0.7969 (14) | 1.1273 (12) | 0.100 (3) | 0.50 |
H57D | 0.3152 | 0.8577 | 1.1161 | 0.150* | 0.50 |
H57E | 0.2828 | 0.7523 | 1.1717 | 0.150* | 0.50 |
H57F | 0.2013 | 0.8054 | 1.1337 | 0.150* | 0.50 |
C58' | 0.2512 (11) | 0.6699 (11) | 1.0909 (11) | 0.083 (3) | 0.50 |
H58C | 0.2922 | 0.6246 | 1.0700 | 0.099* | 0.50 |
H58D | 0.2316 | 0.6422 | 1.1439 | 0.099* | 0.50 |
C70' | 0.4573 (10) | 0.5599 (12) | 0.8546 (7) | 0.080 (3) | 0.50 |
H70C | 0.4937 | 0.6247 | 0.8327 | 0.097* | 0.50 |
H70D | 0.4295 | 0.5469 | 0.8193 | 0.097* | 0.50 |
C71' | 0.5348 (16) | 0.4910 (15) | 0.8714 (13) | 0.104 (5) | 0.50 |
H71D | 0.5928 | 0.4963 | 0.8269 | 0.156* | 0.50 |
H71E | 0.4989 | 0.4269 | 0.8926 | 0.156* | 0.50 |
H71F | 0.5634 | 0.5048 | 0.9056 | 0.156* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.04321 (18) | 0.03671 (17) | 0.03397 (16) | 0.00355 (13) | −0.01944 (13) | −0.02036 (13) |
Cd2 | 0.03925 (17) | 0.03878 (17) | 0.02801 (15) | 0.00378 (13) | −0.01704 (13) | −0.00780 (12) |
Cd3 | 0.0615 (2) | 0.03331 (17) | 0.04287 (19) | 0.01652 (15) | −0.03101 (17) | −0.01193 (14) |
Na1 | 0.0275 (8) | 0.0355 (8) | 0.0398 (9) | 0.0010 (6) | −0.0123 (7) | −0.0210 (7) |
Na2 | 0.0511 (11) | 0.0358 (9) | 0.0397 (9) | 0.0089 (8) | −0.0246 (8) | −0.0058 (7) |
Na3 | 0.0635 (12) | 0.0334 (9) | 0.0298 (9) | 0.0043 (8) | −0.0205 (8) | −0.0029 (7) |
O1 | 0.0356 (17) | 0.0483 (19) | 0.0443 (18) | −0.0107 (14) | −0.0079 (14) | −0.0074 (15) |
O2 | 0.0344 (15) | 0.0329 (15) | 0.0447 (17) | −0.0042 (12) | −0.0224 (13) | −0.0160 (13) |
O3 | 0.0298 (14) | 0.0446 (17) | 0.0361 (15) | 0.0092 (12) | −0.0116 (12) | −0.0248 (13) |
O4 | 0.0273 (14) | 0.0431 (17) | 0.0412 (16) | 0.0036 (12) | −0.0149 (12) | −0.0173 (14) |
O5 | 0.0306 (15) | 0.0360 (15) | 0.0432 (17) | 0.0010 (12) | −0.0138 (13) | −0.0205 (13) |
O6 | 0.086 (3) | 0.059 (2) | 0.0393 (19) | 0.011 (2) | −0.030 (2) | −0.0132 (18) |
O7 | 0.0414 (18) | 0.0452 (19) | 0.053 (2) | 0.0094 (15) | −0.0158 (16) | −0.0131 (16) |
O8 | 0.0407 (16) | 0.0369 (16) | 0.0271 (14) | −0.0022 (13) | −0.0124 (12) | −0.0035 (12) |
O9 | 0.0492 (19) | 0.0413 (17) | 0.0335 (16) | −0.0083 (14) | −0.0129 (14) | −0.0138 (13) |
O10 | 0.089 (3) | 0.0356 (19) | 0.066 (3) | −0.009 (2) | 0.002 (2) | −0.0081 (19) |
O11 | 0.0550 (19) | 0.0307 (15) | 0.0338 (15) | 0.0039 (13) | −0.0225 (14) | −0.0103 (12) |
O12 | 0.091 (3) | 0.0356 (18) | 0.054 (2) | 0.0202 (18) | −0.038 (2) | −0.0166 (16) |
O13 | 0.057 (3) | 0.036 (2) | 0.039 (4) | 0.017 (2) | −0.008 (3) | −0.015 (2) |
O14 | 0.056 (2) | 0.0351 (17) | 0.057 (2) | 0.0094 (15) | −0.0331 (18) | −0.0104 (15) |
O15 | 0.065 (2) | 0.0385 (17) | 0.0294 (15) | 0.0123 (15) | −0.0224 (15) | −0.0064 (13) |
O16 | 0.064 (2) | 0.052 (2) | 0.0366 (17) | 0.0135 (17) | −0.0212 (16) | −0.0095 (15) |
O17 | 0.113 (4) | 0.040 (2) | 0.051 (2) | 0.033 (2) | −0.036 (2) | −0.0188 (17) |
O18 | 0.075 (3) | 0.0345 (17) | 0.0440 (19) | 0.0109 (17) | −0.0174 (18) | −0.0063 (15) |
O19 | 0.060 (2) | 0.054 (2) | 0.063 (3) | 0.0015 (19) | −0.002 (2) | −0.014 (2) |
N1 | 0.096 (4) | 0.093 (3) | 0.086 (3) | −0.014 (3) | −0.027 (3) | −0.066 (3) |
N2 | 0.098 (4) | 0.128 (4) | 0.087 (3) | 0.018 (3) | −0.034 (3) | −0.083 (3) |
N3 | 0.046 (2) | 0.074 (3) | 0.059 (3) | 0.008 (2) | −0.025 (2) | 0.009 (2) |
N4 | 0.051 (3) | 0.100 (4) | 0.066 (3) | 0.009 (2) | −0.024 (2) | 0.007 (3) |
N5 | 0.068 (3) | 0.084 (3) | 0.083 (3) | 0.012 (3) | −0.049 (3) | 0.004 (3) |
N6 | 0.071 (3) | 0.068 (3) | 0.064 (3) | 0.016 (2) | −0.038 (2) | 0.001 (2) |
C1 | 0.082 (4) | 0.059 (4) | 0.041 (3) | 0.001 (3) | 0.005 (3) | −0.009 (3) |
C2 | 0.043 (3) | 0.059 (3) | 0.055 (3) | 0.001 (2) | 0.001 (2) | −0.001 (3) |
C3 | 0.039 (2) | 0.034 (2) | 0.059 (3) | −0.0055 (19) | −0.027 (2) | 0.002 (2) |
C4 | 0.044 (3) | 0.047 (3) | 0.085 (4) | −0.010 (2) | −0.035 (3) | 0.003 (3) |
C5 | 0.069 (4) | 0.052 (3) | 0.132 (7) | −0.018 (3) | −0.074 (5) | −0.001 (4) |
C6 | 0.075 (4) | 0.045 (3) | 0.105 (5) | −0.004 (3) | −0.066 (4) | −0.021 (3) |
C7 | 0.069 (4) | 0.034 (2) | 0.079 (4) | −0.005 (2) | −0.054 (3) | −0.012 (2) |
C8 | 0.044 (2) | 0.0239 (19) | 0.056 (3) | −0.0022 (17) | −0.035 (2) | −0.0026 (18) |
C9 | 0.091 (5) | 0.066 (4) | 0.097 (5) | −0.001 (3) | −0.056 (4) | −0.051 (4) |
C10 | 0.125 (6) | 0.093 (6) | 0.093 (5) | −0.013 (4) | −0.024 (4) | −0.069 (5) |
C11 | 0.096 (5) | 0.101 (5) | 0.082 (5) | 0.017 (4) | −0.034 (4) | −0.066 (4) |
C12 | 0.122 (6) | 0.102 (6) | 0.088 (6) | 0.012 (4) | −0.038 (4) | −0.049 (4) |
C13 | 0.067 (4) | 0.120 (6) | 0.071 (4) | 0.026 (4) | −0.012 (3) | −0.073 (5) |
C14 | 0.048 (3) | 0.044 (3) | 0.042 (3) | 0.005 (2) | −0.001 (2) | −0.018 (2) |
C15 | 0.059 (3) | 0.049 (3) | 0.050 (3) | 0.014 (3) | 0.009 (3) | −0.019 (2) |
C16 | 0.036 (3) | 0.061 (3) | 0.072 (4) | 0.012 (2) | 0.007 (3) | −0.016 (3) |
C17 | 0.028 (2) | 0.051 (3) | 0.068 (3) | 0.005 (2) | −0.009 (2) | −0.016 (3) |
C18 | 0.032 (2) | 0.033 (2) | 0.042 (2) | 0.0047 (17) | −0.0070 (18) | −0.0095 (18) |
C19 | 0.037 (2) | 0.031 (2) | 0.034 (2) | 0.0047 (17) | −0.0047 (18) | −0.0112 (17) |
C20 | 0.038 (2) | 0.046 (3) | 0.055 (3) | 0.004 (2) | −0.029 (2) | −0.012 (2) |
C21 | 0.052 (3) | 0.041 (2) | 0.043 (3) | 0.000 (2) | −0.028 (2) | −0.010 (2) |
C22 | 0.045 (3) | 0.037 (2) | 0.051 (3) | 0.003 (2) | −0.018 (2) | −0.006 (2) |
C23 | 0.090 (5) | 0.040 (3) | 0.114 (6) | 0.012 (3) | −0.025 (5) | 0.004 (4) |
C24 | 0.071 (4) | 0.093 (5) | 0.082 (5) | 0.052 (4) | −0.034 (4) | −0.045 (4) |
C25 | 0.042 (3) | 0.058 (3) | 0.071 (4) | 0.012 (2) | −0.020 (3) | −0.030 (3) |
C26 | 0.048 (3) | 0.031 (2) | 0.041 (2) | −0.0031 (19) | −0.014 (2) | −0.0087 (19) |
C27 | 0.045 (3) | 0.053 (3) | 0.058 (3) | −0.004 (2) | −0.005 (2) | −0.014 (3) |
C28 | 0.061 (4) | 0.062 (4) | 0.044 (3) | −0.014 (3) | −0.003 (3) | −0.002 (3) |
C29 | 0.063 (3) | 0.054 (3) | 0.040 (3) | −0.012 (3) | −0.016 (2) | 0.006 (2) |
C30 | 0.049 (3) | 0.049 (3) | 0.033 (2) | −0.008 (2) | −0.018 (2) | −0.004 (2) |
C31 | 0.045 (2) | 0.031 (2) | 0.035 (2) | −0.0076 (18) | −0.0162 (19) | −0.0074 (17) |
C32 | 0.053 (3) | 0.076 (4) | 0.042 (3) | −0.002 (3) | −0.026 (2) | 0.014 (3) |
C33 | 0.058 (3) | 0.074 (5) | 0.059 (5) | 0.005 (3) | −0.033 (3) | −0.003 (3) |
C34 | 0.076 (5) | 0.096 (5) | 0.074 (5) | 0.004 (4) | −0.036 (4) | −0.013 (4) |
C35 | 0.071 (5) | 0.091 (5) | 0.072 (4) | 0.012 (4) | −0.037 (4) | −0.016 (4) |
C36 | 0.035 (3) | 0.137 (7) | 0.057 (4) | −0.004 (3) | −0.012 (3) | −0.027 (4) |
C37 | 0.046 (3) | 0.088 (5) | 0.059 (4) | −0.014 (3) | −0.002 (3) | −0.039 (3) |
C38 | 0.047 (4) | 0.113 (7) | 0.128 (7) | −0.013 (4) | 0.000 (4) | −0.058 (6) |
C39 | 0.070 (5) | 0.098 (7) | 0.160 (10) | −0.046 (5) | 0.018 (6) | −0.052 (7) |
C40 | 0.077 (5) | 0.065 (5) | 0.129 (8) | −0.027 (4) | 0.023 (5) | −0.033 (5) |
C41 | 0.072 (4) | 0.053 (3) | 0.075 (4) | −0.025 (3) | 0.015 (3) | −0.033 (3) |
C42 | 0.051 (3) | 0.055 (3) | 0.046 (3) | −0.009 (2) | 0.001 (2) | −0.032 (2) |
C43 | 0.053 (5) | 0.050 (3) | 0.066 (4) | −0.006 (4) | −0.008 (4) | −0.008 (3) |
C44 | 0.092 (6) | 0.072 (4) | 0.087 (5) | 0.004 (5) | −0.027 (4) | −0.017 (4) |
C45 | 0.068 (3) | 0.039 (2) | 0.040 (2) | −0.003 (2) | −0.023 (2) | −0.016 (2) |
C46 | 0.118 (6) | 0.065 (4) | 0.071 (4) | 0.011 (4) | −0.052 (4) | −0.042 (3) |
C47 | 0.060 (4) | 0.044 (3) | 0.066 (4) | −0.001 (3) | −0.033 (3) | −0.009 (3) |
C48 | 0.044 (3) | 0.043 (3) | 0.044 (3) | 0.001 (3) | −0.011 (3) | −0.012 (3) |
C49 | 0.058 (3) | 0.057 (3) | 0.040 (3) | 0.000 (3) | −0.005 (2) | −0.020 (2) |
C50 | 0.098 (6) | 0.095 (5) | 0.047 (3) | −0.044 (5) | −0.009 (4) | −0.004 (3) |
C51 | 0.093 (6) | 0.169 (10) | 0.054 (4) | −0.079 (6) | −0.003 (4) | −0.013 (5) |
C52 | 0.043 (3) | 0.148 (8) | 0.067 (4) | −0.014 (4) | −0.015 (3) | −0.034 (5) |
C53 | 0.036 (3) | 0.078 (4) | 0.057 (3) | 0.008 (3) | −0.016 (2) | −0.022 (3) |
C54 | 0.038 (2) | 0.051 (3) | 0.049 (3) | 0.014 (2) | −0.013 (2) | −0.025 (2) |
C55 | 0.048 (3) | 0.102 (6) | 0.084 (5) | 0.003 (3) | −0.040 (3) | −0.007 (4) |
C56 | 0.100 (4) | 0.109 (5) | 0.096 (5) | 0.015 (4) | −0.058 (4) | −0.016 (4) |
C57 | 0.082 (5) | 0.087 (5) | 0.080 (5) | 0.017 (4) | −0.050 (4) | −0.005 (4) |
C58 | 0.076 (6) | 0.072 (6) | 0.065 (6) | 0.016 (4) | −0.032 (4) | −0.018 (4) |
C59 | 0.087 (4) | 0.052 (3) | 0.040 (3) | 0.019 (3) | −0.038 (3) | −0.006 (2) |
C60 | 0.083 (4) | 0.033 (2) | 0.036 (2) | 0.006 (2) | −0.030 (2) | −0.0123 (19) |
C61 | 0.102 (5) | 0.037 (3) | 0.033 (2) | 0.004 (3) | −0.026 (3) | −0.009 (2) |
C62 | 0.095 (5) | 0.043 (3) | 0.030 (2) | −0.006 (3) | −0.012 (3) | −0.008 (2) |
C63 | 0.074 (4) | 0.056 (3) | 0.044 (3) | 0.000 (3) | −0.019 (3) | −0.015 (2) |
C64 | 0.070 (3) | 0.038 (2) | 0.031 (2) | 0.003 (2) | −0.021 (2) | −0.0108 (19) |
C65 | 0.073 (3) | 0.028 (2) | 0.035 (2) | 0.007 (2) | −0.027 (2) | −0.0130 (18) |
C66 | 0.058 (3) | 0.065 (3) | 0.047 (3) | 0.014 (3) | −0.020 (3) | −0.023 (3) |
C67 | 0.070 (4) | 0.067 (4) | 0.051 (3) | 0.027 (3) | −0.029 (3) | −0.028 (3) |
C68 | 0.102 (5) | 0.032 (2) | 0.043 (3) | 0.015 (3) | −0.021 (3) | −0.011 (2) |
C69 | 0.164 (9) | 0.069 (4) | 0.068 (4) | 0.034 (5) | −0.046 (5) | −0.039 (4) |
C70 | 0.084 (6) | 0.082 (5) | 0.071 (4) | 0.012 (4) | −0.016 (4) | −0.030 (4) |
C71 | 0.102 (6) | 0.102 (6) | 0.106 (6) | 0.022 (5) | −0.020 (4) | −0.045 (4) |
O13' | 0.057 (3) | 0.036 (2) | 0.039 (4) | 0.017 (2) | −0.008 (3) | −0.015 (2) |
C10' | 0.125 (6) | 0.093 (6) | 0.093 (5) | −0.013 (4) | −0.024 (4) | −0.069 (5) |
C11' | 0.096 (5) | 0.101 (5) | 0.082 (5) | 0.017 (4) | −0.034 (4) | −0.066 (4) |
C12' | 0.122 (6) | 0.102 (6) | 0.088 (6) | 0.012 (4) | −0.038 (4) | −0.049 (4) |
C33' | 0.058 (3) | 0.074 (5) | 0.059 (5) | 0.005 (3) | −0.033 (3) | −0.003 (3) |
C34' | 0.076 (5) | 0.096 (5) | 0.074 (5) | 0.004 (4) | −0.036 (4) | −0.013 (4) |
C35' | 0.071 (5) | 0.091 (5) | 0.072 (4) | 0.012 (4) | −0.037 (4) | −0.016 (4) |
C56' | 0.100 (4) | 0.109 (5) | 0.096 (5) | 0.015 (4) | −0.058 (4) | −0.016 (4) |
C43' | 0.053 (5) | 0.050 (3) | 0.066 (4) | −0.006 (4) | −0.008 (4) | −0.008 (3) |
C44' | 0.092 (6) | 0.072 (4) | 0.087 (5) | 0.004 (5) | −0.027 (4) | −0.017 (4) |
C47' | 0.060 (4) | 0.044 (3) | 0.066 (4) | −0.001 (3) | −0.033 (3) | −0.009 (3) |
C48' | 0.044 (3) | 0.043 (3) | 0.044 (3) | 0.001 (3) | −0.011 (3) | −0.012 (3) |
C57' | 0.100 (4) | 0.109 (5) | 0.096 (5) | 0.015 (4) | −0.058 (4) | −0.016 (4) |
C58' | 0.082 (5) | 0.087 (5) | 0.080 (5) | 0.017 (4) | −0.050 (4) | −0.005 (4) |
C70' | 0.084 (6) | 0.082 (5) | 0.071 (4) | 0.012 (4) | −0.016 (4) | −0.030 (4) |
C71' | 0.102 (6) | 0.102 (6) | 0.106 (6) | 0.022 (5) | −0.020 (4) | −0.045 (4) |
Cd1—O2 | 2.219 (3) | C26—C27 | 1.3900 |
Cd1—O3 | 2.236 (3) | C26—C31 | 1.3900 |
Cd1—N2 | 2.277 (6) | C27—C28 | 1.3900 |
Cd1—N1 | 2.312 (5) | C27—H27 | 0.9500 |
Cd1—O6 | 2.335 (4) | C28—C29 | 1.3900 |
Cd1—O5 | 2.456 (3) | C28—H28 | 0.9500 |
Cd2—O9 | 2.206 (3) | C29—C30 | 1.3900 |
Cd2—O8 | 2.237 (3) | C29—H29 | 0.9500 |
Cd2—N3 | 2.282 (5) | C30—C31 | 1.3900 |
Cd2—O12 | 2.308 (4) | C30—C32 | 1.455 (6) |
Cd2—N4 | 2.315 (5) | C32—H32 | 0.9500 |
Cd2—O11 | 2.444 (3) | C33—C34 | 1.454 (9) |
Cd3—O15 | 2.181 (4) | C33—C35 | 1.492 (9) |
Cd3—O14 | 2.206 (3) | C33—H33 | 1.0000 |
Cd3—O17 | 2.259 (4) | C34—H34A | 0.9800 |
Cd3—N6 | 2.294 (5) | C34—H34B | 0.9800 |
Cd3—N5 | 2.316 (6) | C34—H34C | 0.9800 |
Na1—O5 | 2.313 (3) | C35—H35A | 0.9900 |
Na1—O3i | 2.316 (3) | C35—H35B | 0.9900 |
Na1—O5i | 2.324 (3) | C36—C37 | 1.447 (9) |
Na1—O2 | 2.323 (3) | C36—H36 | 0.9500 |
Na1—O1 | 2.449 (3) | C37—C38 | 1.3900 |
Na1—O4i | 2.511 (3) | C37—C42 | 1.3900 |
Na2—O11 | 2.300 (4) | C38—C39 | 1.3900 |
Na2—O14 | 2.347 (4) | C38—H38 | 0.9500 |
Na2—O8 | 2.345 (3) | C39—C40 | 1.3900 |
Na2—O18 | 2.346 (4) | C39—H39 | 0.9500 |
Na2—O13' | 2.405 (12) | C40—C41 | 1.3900 |
Na2—O7 | 2.475 (4) | C40—H40 | 0.9500 |
Na2—O13 | 2.499 (12) | C41—C42 | 1.3900 |
Na3—O15 | 2.288 (3) | C43—C44 | 1.494 (10) |
Na3—O9 | 2.301 (4) | C43—H43A | 0.9900 |
Na3—O11 | 2.305 (3) | C43—H43B | 0.9900 |
Na3—O10 | 2.377 (5) | C44—H44A | 0.9800 |
Na3—O18 | 2.376 (5) | C44—H44B | 0.9800 |
Na3—O16 | 2.477 (4) | C44—H44C | 0.9800 |
O1—C3 | 1.367 (4) | C45—C46 | 1.516 (7) |
O1—C2 | 1.439 (7) | C46—H46A | 0.9800 |
O2—C8 | 1.350 (3) | C46—H46B | 0.9800 |
O3—C19 | 1.345 (3) | C46—H46C | 0.9800 |
O3—Na1i | 2.316 (3) | C47—C48 | 1.488 (9) |
O4—C18 | 1.372 (4) | C47—H47A | 0.9800 |
O4—C20 | 1.433 (5) | C47—H47B | 0.9800 |
O4—Na1i | 2.511 (3) | C47—H47C | 0.9800 |
O5—C22 | 1.263 (6) | C48—H48A | 0.9900 |
O5—Na1i | 2.324 (3) | C48—H48B | 0.9900 |
O6—C22 | 1.247 (7) | C49—O13' | 1.379 (8) |
O7—C26 | 1.373 (4) | C49—C50 | 1.3900 |
O7—C25 | 1.441 (6) | C49—C54 | 1.3900 |
O8—C31 | 1.350 (4) | C50—C51 | 1.3900 |
O9—C42 | 1.330 (4) | C50—H50 | 0.9500 |
O10—C41 | 1.370 (7) | C51—C52 | 1.3900 |
O10—C43' | 1.431 (8) | C51—H51 | 0.9500 |
O10—C43 | 1.487 (9) | C52—C53 | 1.3900 |
O11—C45 | 1.266 (6) | C52—H52 | 0.9500 |
O12—C45 | 1.239 (6) | C53—C54 | 1.3900 |
O13—C49 | 1.393 (8) | C53—C55 | 1.432 (8) |
O13—C48 | 1.466 (9) | C55—H55 | 0.9500 |
O14—C54 | 1.338 (4) | C56—C58 | 1.488 (10) |
O15—C65 | 1.340 (4) | C56—C57 | 1.511 (10) |
O16—C64 | 1.374 (4) | C56—H56 | 1.0000 |
O16—C66 | 1.420 (7) | C57—H57A | 0.9800 |
O17—C68 | 1.266 (7) | C57—H57B | 0.9800 |
O18—C68 | 1.249 (7) | C57—H57C | 0.9800 |
O19—C70 | 1.437 (9) | C58—H58A | 0.9900 |
O19—C70' | 1.447 (9) | C58—H58B | 0.9900 |
O19—H19 | 0.8399 | C59—C60 | 1.466 (7) |
N1—C9 | 1.275 (9) | C59—H59 | 0.9500 |
N1—C10' | 1.464 (9) | C60—C61 | 1.3900 |
N1—C10 | 1.476 (9) | C60—C65 | 1.3901 |
N2—C13 | 1.289 (9) | C61—C62 | 1.3900 |
N2—C12 | 1.462 (9) | C61—H61 | 0.9500 |
N2—C11' | 1.463 (9) | C62—C63 | 1.3900 |
N3—C32 | 1.288 (8) | C62—H62 | 0.9500 |
N3—C33 | 1.469 (8) | C63—C64 | 1.3900 |
N3—C33' | 1.502 (9) | C63—H63 | 0.9500 |
N4—C36 | 1.297 (9) | C64—C65 | 1.3900 |
N4—C34' | 1.455 (9) | C66—C67 | 1.489 (8) |
N4—C35 | 1.490 (9) | C66—H66A | 0.9900 |
N5—C55 | 1.270 (9) | C66—H66B | 0.9900 |
N5—C56 | 1.470 (9) | C67—H67A | 0.9800 |
N5—C56' | 1.470 (9) | C67—H67B | 0.9800 |
N6—C59 | 1.263 (8) | C67—H67C | 0.9800 |
N6—C58' | 1.460 (9) | C68—C69 | 1.513 (8) |
N6—C58 | 1.480 (9) | C69—H69A | 0.9800 |
C1—C2 | 1.490 (10) | C69—H69B | 0.9800 |
C1—H1A | 0.9800 | C69—H69C | 0.9800 |
C1—H1B | 0.9800 | C70—C71 | 1.493 (10) |
C1—H1C | 0.9800 | C70—H70A | 0.9900 |
C2—H2A | 0.9900 | C70—H70B | 0.9900 |
C2—H2B | 0.9900 | C71—H71A | 0.9800 |
C3—C4 | 1.3900 | C71—H71B | 0.9800 |
C3—C8 | 1.3900 | C71—H71C | 0.9800 |
C4—C5 | 1.3900 | O13'—C48' | 1.455 (9) |
C4—H4 | 0.9500 | C10'—C11' | 1.481 (10) |
C5—C6 | 1.3900 | C10'—H10B | 0.9900 |
C5—H5 | 0.9500 | C10'—H10C | 0.9900 |
C6—C7 | 1.3900 | C11'—C12' | 1.542 (10) |
C6—H6 | 0.9500 | C11'—H11' | 1.0000 |
C7—C8 | 1.3900 | C12'—H12C | 0.9800 |
C7—C9 | 1.464 (8) | C12'—H12D | 0.9800 |
C9—H9 | 0.9500 | C12'—H12E | 0.9800 |
C10—C12 | 1.493 (10) | C33'—C34' | 1.502 (9) |
C10—C11 | 1.517 (10) | C33'—H33B | 0.9900 |
C10—H10 | 1.0000 | C33'—H33C | 0.9900 |
C11—H11A | 0.9800 | C34'—C35' | 1.510 (9) |
C11—H11B | 0.9800 | C34'—H34' | 1.0000 |
C11—H11C | 0.9800 | C35'—H35C | 0.9800 |
C12—H12A | 0.9900 | C35'—H35D | 0.9800 |
C12—H12B | 0.9900 | C35'—H35E | 0.9800 |
C13—C14 | 1.421 (7) | C56'—C58' | 1.491 (10) |
C13—H13 | 0.9500 | C56'—C57' | 1.504 (10) |
C14—C15 | 1.3900 | C56'—H56' | 1.0000 |
C14—C19 | 1.3900 | C43'—C44' | 1.461 (10) |
C15—C16 | 1.3900 | C43'—H43C | 0.9900 |
C15—H15 | 0.9500 | C43'—H43D | 0.9900 |
C16—C17 | 1.3900 | C44'—H44D | 0.9800 |
C16—H16 | 0.9500 | C44'—H44E | 0.9800 |
C17—C18 | 1.3900 | C44'—H44F | 0.9800 |
C17—H17 | 0.9500 | C47'—C48' | 1.505 (9) |
C18—C19 | 1.3900 | C47'—H47D | 0.9800 |
C20—C21 | 1.496 (7) | C47'—H47E | 0.9800 |
C20—H20A | 0.9900 | C47'—H47F | 0.9800 |
C20—H20B | 0.9900 | C48'—H48C | 0.9900 |
C21—H21A | 0.9800 | C48'—H48D | 0.9900 |
C21—H21B | 0.9800 | C57'—H57D | 0.9800 |
C21—H21C | 0.9800 | C57'—H57E | 0.9800 |
C22—C23 | 1.514 (8) | C57'—H57F | 0.9800 |
C23—H23A | 0.9800 | C58'—H58C | 0.9900 |
C23—H23B | 0.9800 | C58'—H58D | 0.9900 |
C23—H23C | 0.9800 | C70'—C71' | 1.495 (10) |
C24—C25 | 1.489 (9) | C70'—H70C | 0.9900 |
C24—H24A | 0.9800 | C70'—H70D | 0.9900 |
C24—H24B | 0.9800 | C71'—H71D | 0.9800 |
C24—H24C | 0.9800 | C71'—H71E | 0.9800 |
C25—H25A | 0.9900 | C71'—H71F | 0.9800 |
C25—H25B | 0.9900 | ||
O2—Cd1—O3 | 109.54 (10) | H25A—C25—H25B | 108.5 |
O2—Cd1—N2 | 145.9 (2) | O7—C26—C27 | 123.2 (2) |
O3—Cd1—N2 | 79.30 (16) | O7—C26—C31 | 116.7 (3) |
O2—Cd1—N1 | 79.55 (16) | C27—C26—C31 | 120.0 |
O3—Cd1—N1 | 136.9 (2) | C26—C27—C28 | 120.0 |
N2—Cd1—N1 | 72.9 (2) | C26—C27—H27 | 120.0 |
O2—Cd1—O6 | 107.98 (14) | C28—C27—H27 | 120.0 |
O3—Cd1—O6 | 112.62 (14) | C29—C28—C27 | 120.0 |
N2—Cd1—O6 | 97.7 (2) | C29—C28—H28 | 120.0 |
N1—Cd1—O6 | 103.4 (2) | C27—C28—H28 | 120.0 |
O2—Cd1—O5 | 80.03 (10) | C28—C29—C30 | 120.0 |
O3—Cd1—O5 | 80.08 (10) | C28—C29—H29 | 120.0 |
N2—Cd1—O5 | 133.9 (2) | C30—C29—H29 | 120.0 |
N1—Cd1—O5 | 142.31 (19) | C29—C30—C31 | 120.0 |
O6—Cd1—O5 | 54.44 (12) | C29—C30—C32 | 113.3 (3) |
O9—Cd2—O8 | 106.76 (12) | C31—C30—C32 | 126.7 (3) |
O9—Cd2—N3 | 138.91 (17) | O8—C31—C30 | 123.9 (2) |
O8—Cd2—N3 | 81.96 (14) | O8—C31—C26 | 116.1 (2) |
O9—Cd2—O12 | 111.44 (13) | C30—C31—C26 | 120.0 |
O8—Cd2—O12 | 109.27 (14) | N3—C32—C30 | 127.8 (4) |
N3—Cd2—O12 | 102.56 (19) | N3—C32—H32 | 116.1 |
O9—Cd2—N4 | 80.07 (17) | C30—C32—H32 | 116.1 |
O8—Cd2—N4 | 143.63 (18) | C34—C33—N3 | 115.7 (11) |
N3—Cd2—N4 | 71.44 (17) | C34—C33—C35 | 109.2 (8) |
O12—Cd2—N4 | 100.6 (2) | N3—C33—C35 | 105.2 (9) |
O9—Cd2—O11 | 78.18 (11) | C34—C33—H33 | 108.8 |
O8—Cd2—O11 | 79.22 (11) | N3—C33—H33 | 108.8 |
N3—Cd2—O11 | 142.30 (16) | C35—C33—H33 | 108.8 |
O12—Cd2—O11 | 54.89 (11) | C33—C34—H34A | 109.5 |
N4—Cd2—O11 | 136.42 (17) | C33—C34—H34B | 109.5 |
O15—Cd3—O14 | 112.82 (12) | H34A—C34—H34B | 109.5 |
O15—Cd3—O17 | 108.23 (16) | C33—C34—H34C | 109.5 |
O14—Cd3—O17 | 101.21 (15) | H34A—C34—H34C | 109.5 |
O15—Cd3—N6 | 80.88 (15) | H34B—C34—H34C | 109.5 |
O14—Cd3—N6 | 150.75 (18) | C33—C35—N4 | 108.2 (9) |
O17—Cd3—N6 | 98.34 (19) | C33—C35—H35A | 110.1 |
O15—Cd3—N5 | 136.80 (19) | N4—C35—H35A | 110.1 |
O14—Cd3—N5 | 80.76 (16) | C33—C35—H35B | 110.1 |
O17—Cd3—N5 | 108.8 (2) | N4—C35—H35B | 110.1 |
N6—Cd3—N5 | 72.4 (2) | H35A—C35—H35B | 108.4 |
O5—Na1—O3i | 104.14 (12) | N4—C36—C37 | 128.4 (6) |
O5—Na1—O5i | 86.92 (12) | N4—C36—H36 | 115.8 |
O3i—Na1—O5i | 81.32 (11) | C37—C36—H36 | 115.8 |
O5—Na1—O2 | 81.02 (11) | C38—C37—C42 | 120.0 |
O3i—Na1—O2 | 173.24 (12) | C38—C37—C36 | 115.1 (4) |
O5i—Na1—O2 | 103.52 (12) | C42—C37—C36 | 124.9 (4) |
O5—Na1—O1 | 146.28 (13) | C39—C38—C37 | 120.0 |
O3i—Na1—O1 | 108.46 (13) | C39—C38—H38 | 120.0 |
O5i—Na1—O1 | 106.10 (13) | C37—C38—H38 | 120.0 |
O2—Na1—O1 | 65.85 (12) | C38—C39—C40 | 120.0 |
O5—Na1—O4i | 104.33 (12) | C38—C39—H39 | 120.0 |
O3i—Na1—O4i | 65.00 (11) | C40—C39—H39 | 120.0 |
O5i—Na1—O4i | 146.09 (12) | C41—C40—C39 | 120.0 |
O2—Na1—O4i | 109.74 (11) | C41—C40—H40 | 120.0 |
O1—Na1—O4i | 82.26 (12) | C39—C40—H40 | 120.0 |
O11—Na2—O14 | 96.85 (14) | O10—C41—C40 | 123.1 (3) |
O11—Na2—O8 | 80.10 (12) | O10—C41—C42 | 116.9 (3) |
O14—Na2—O8 | 171.82 (14) | C40—C41—C42 | 120.0 |
O11—Na2—O18 | 89.21 (14) | O9—C42—C41 | 116.0 (3) |
O14—Na2—O18 | 82.25 (14) | O9—C42—C37 | 124.0 (3) |
O8—Na2—O18 | 105.19 (14) | C41—C42—C37 | 120.0 |
O11—Na2—O13' | 100.4 (3) | O10—C43—C44 | 119.0 (11) |
O14—Na2—O13' | 67.1 (2) | O10—C43—H43A | 107.6 |
O8—Na2—O13' | 105.8 (2) | C44—C43—H43A | 107.6 |
O18—Na2—O13' | 148.7 (2) | O10—C43—H43B | 107.6 |
O11—Na2—O7 | 144.82 (13) | C44—C43—H43B | 107.6 |
O14—Na2—O7 | 116.68 (15) | H43A—C43—H43B | 107.0 |
O8—Na2—O7 | 65.21 (12) | C43—C44—H44A | 109.5 |
O18—Na2—O7 | 104.81 (14) | C43—C44—H44B | 109.5 |
O13'—Na2—O7 | 84.3 (4) | H44A—C44—H44B | 109.5 |
O11—Na2—O13 | 92.8 (3) | C43—C44—H44C | 109.5 |
O14—Na2—O13 | 65.4 (2) | H44A—C44—H44C | 109.5 |
O8—Na2—O13 | 107.0 (2) | H44B—C44—H44C | 109.5 |
O18—Na2—O13 | 147.6 (2) | O12—C45—O11 | 122.3 (4) |
O13'—Na2—O13 | 7.9 (6) | O12—C45—C46 | 120.0 (5) |
O7—Na2—O13 | 91.9 (3) | O11—C45—C46 | 117.7 (5) |
O15—Na3—O9 | 167.48 (16) | C45—C46—H46A | 109.5 |
O15—Na3—O11 | 104.39 (14) | C45—C46—H46B | 109.5 |
O9—Na3—O11 | 79.27 (12) | H46A—C46—H46B | 109.5 |
O15—Na3—O10 | 107.70 (16) | C45—C46—H46C | 109.5 |
O9—Na3—O10 | 67.33 (15) | H46A—C46—H46C | 109.5 |
O11—Na3—O10 | 146.47 (17) | H46B—C46—H46C | 109.5 |
O15—Na3—O18 | 83.33 (14) | C48—C47—H47A | 109.5 |
O9—Na3—O18 | 108.90 (14) | C48—C47—H47B | 109.5 |
O11—Na3—O18 | 88.35 (14) | H47A—C47—H47B | 109.5 |
O10—Na3—O18 | 104.68 (16) | C48—C47—H47C | 109.5 |
O15—Na3—O16 | 65.39 (13) | H47A—C47—H47C | 109.5 |
O9—Na3—O16 | 102.18 (14) | H47B—C47—H47C | 109.5 |
O11—Na3—O16 | 103.52 (14) | O13—C48—C47 | 117.1 (10) |
O10—Na3—O16 | 81.57 (16) | O13—C48—H48A | 108.0 |
O18—Na3—O16 | 148.33 (14) | C47—C48—H48A | 108.0 |
C3—O1—C2 | 118.9 (4) | O13—C48—H48B | 108.0 |
C3—O1—Na1 | 109.8 (2) | C47—C48—H48B | 108.0 |
C2—O1—Na1 | 127.3 (3) | H48A—C48—H48B | 107.3 |
C8—O2—Cd1 | 133.1 (2) | O13'—C49—C50 | 121.8 (5) |
C8—O2—Na1 | 115.0 (2) | O13'—C49—C54 | 117.9 (5) |
Cd1—O2—Na1 | 102.00 (11) | C50—C49—C54 | 120.0 |
C19—O3—Cd1 | 132.7 (2) | C50—C49—O13 | 122.5 (5) |
C19—O3—Na1i | 113.3 (2) | C54—C49—O13 | 116.7 (6) |
Cd1—O3—Na1i | 101.80 (12) | C51—C50—C49 | 120.0 |
C18—O4—C20 | 117.5 (3) | C51—C50—H50 | 120.0 |
C18—O4—Na1i | 106.3 (2) | C49—C50—H50 | 120.0 |
C20—O4—Na1i | 123.6 (3) | C50—C51—C52 | 120.0 |
C22—O5—Na1 | 129.6 (3) | C50—C51—H51 | 120.0 |
C22—O5—Na1i | 136.6 (3) | C52—C51—H51 | 120.0 |
Na1—O5—Na1i | 93.08 (12) | C53—C52—C51 | 120.0 |
C22—O5—Cd1 | 88.8 (3) | C53—C52—H52 | 120.0 |
Na1—O5—Cd1 | 95.49 (11) | C51—C52—H52 | 120.0 |
Na1i—O5—Cd1 | 95.24 (11) | C52—C53—C54 | 120.0 |
C22—O6—Cd1 | 94.8 (3) | C52—C53—C55 | 113.5 (4) |
C26—O7—C25 | 117.3 (4) | C54—C53—C55 | 126.3 (4) |
C26—O7—Na2 | 111.2 (2) | O14—C54—C53 | 123.8 (3) |
C25—O7—Na2 | 121.0 (3) | O14—C54—C49 | 116.2 (3) |
C31—O8—Cd2 | 130.8 (2) | C53—C54—C49 | 120.0 |
C31—O8—Na2 | 116.2 (2) | N5—C55—C53 | 127.9 (5) |
Cd2—O8—Na2 | 102.36 (13) | N5—C55—H55 | 116.0 |
C42—O9—Cd2 | 134.6 (3) | C53—C55—H55 | 116.0 |
C42—O9—Na3 | 114.2 (3) | N5—C56—C58 | 114.8 (14) |
Cd2—O9—Na3 | 104.02 (13) | N5—C56—C57 | 105.4 (13) |
C41—O10—C43' | 104.3 (6) | C58—C56—C57 | 103.4 (8) |
C41—O10—C43 | 127.9 (6) | N5—C56—H56 | 111.0 |
C41—O10—Na3 | 109.9 (3) | C58—C56—H56 | 111.0 |
C43'—O10—Na3 | 137.9 (7) | C57—C56—H56 | 111.0 |
C43—O10—Na3 | 117.8 (7) | C56—C57—H57A | 109.5 |
C45—O11—Na2 | 129.8 (3) | C56—C57—H57B | 109.5 |
C45—O11—Na3 | 136.4 (3) | H57A—C57—H57B | 109.5 |
Na2—O11—Na3 | 92.66 (13) | C56—C57—H57C | 109.5 |
C45—O11—Cd2 | 87.9 (3) | H57A—C57—H57C | 109.5 |
Na2—O11—Cd2 | 97.62 (12) | H57B—C57—H57C | 109.5 |
Na3—O11—Cd2 | 96.82 (12) | N6—C58—C56 | 102.1 (11) |
C45—O12—Cd2 | 94.9 (3) | N6—C58—H58A | 111.4 |
C49—O13—C48 | 136.3 (10) | C56—C58—H58A | 111.4 |
C49—O13—Na2 | 109.7 (6) | N6—C58—H58B | 111.4 |
C48—O13—Na2 | 113.1 (7) | C56—C58—H58B | 111.4 |
C54—O14—Cd3 | 132.8 (3) | H58A—C58—H58B | 109.2 |
C54—O14—Na2 | 119.3 (3) | N6—C59—C60 | 127.5 (4) |
Cd3—O14—Na2 | 106.76 (15) | N6—C59—H59 | 116.3 |
C65—O15—Cd3 | 133.5 (2) | C60—C59—H59 | 116.3 |
C65—O15—Na3 | 116.6 (3) | C61—C60—C65 | 120.0 |
Cd3—O15—Na3 | 105.86 (14) | C61—C60—C59 | 115.2 (3) |
C64—O16—C66 | 118.8 (4) | C65—C60—C59 | 124.5 (3) |
C64—O16—Na3 | 107.6 (2) | C60—C61—C62 | 120.0 |
C66—O16—Na3 | 128.9 (3) | C60—C61—H61 | 120.0 |
C68—O17—Cd3 | 104.0 (3) | C62—C61—H61 | 120.0 |
C68—O18—Na2 | 129.0 (4) | C63—C62—C61 | 120.0 |
C68—O18—Na3 | 140.2 (4) | C63—C62—H62 | 120.0 |
Na2—O18—Na3 | 89.70 (14) | C61—C62—H62 | 120.0 |
C70—O19—H19 | 120.5 | C62—C63—C64 | 120.0 |
C70'—O19—H19 | 119.3 | C62—C63—H63 | 120.0 |
C9—N1—C10' | 112.9 (8) | C64—C63—H63 | 120.0 |
C9—N1—C10 | 121.5 (8) | O16—C64—C63 | 124.0 (3) |
C9—N1—Cd1 | 129.5 (4) | O16—C64—C65 | 115.9 (3) |
C10'—N1—Cd1 | 115.8 (8) | C63—C64—C65 | 120.0 |
C10—N1—Cd1 | 108.9 (7) | O15—C65—C64 | 115.8 (3) |
C13—N2—C12 | 120.6 (10) | O15—C65—C60 | 124.1 (3) |
C13—N2—C11' | 116.0 (8) | C64—C65—C60 | 120.0 |
C13—N2—Cd1 | 131.3 (4) | O16—C66—C67 | 108.1 (5) |
C12—N2—Cd1 | 106.7 (10) | O16—C66—H66A | 110.1 |
C11'—N2—Cd1 | 112.2 (7) | C67—C66—H66A | 110.1 |
C32—N3—C33 | 113.8 (6) | O16—C66—H66B | 110.1 |
C32—N3—C33' | 123.9 (7) | C67—C66—H66B | 110.1 |
C32—N3—Cd2 | 127.6 (4) | H66A—C66—H66B | 108.4 |
C33—N3—Cd2 | 118.0 (5) | C66—C67—H67A | 109.5 |
C33'—N3—Cd2 | 105.8 (6) | C66—C67—H67B | 109.5 |
C36—N4—C34' | 111.0 (7) | H67A—C67—H67B | 109.5 |
C36—N4—C35 | 126.7 (8) | C66—C67—H67C | 109.5 |
C36—N4—Cd2 | 127.9 (5) | H67A—C67—H67C | 109.5 |
C34'—N4—Cd2 | 115.8 (6) | H67B—C67—H67C | 109.5 |
C35—N4—Cd2 | 105.3 (6) | O18—C68—O17 | 122.4 (5) |
C55—N5—C56 | 121.7 (9) | O18—C68—C69 | 120.0 (6) |
C55—N5—C56' | 112.4 (9) | O17—C68—C69 | 117.6 (6) |
C55—N5—Cd3 | 127.9 (4) | C68—C69—H69A | 109.5 |
C56—N5—Cd3 | 110.3 (8) | C68—C69—H69B | 109.5 |
C56'—N5—Cd3 | 118.9 (8) | H69A—C69—H69B | 109.5 |
C59—N6—C58' | 117.5 (9) | C68—C69—H69C | 109.5 |
C59—N6—C58 | 123.9 (8) | H69A—C69—H69C | 109.5 |
C59—N6—Cd3 | 128.9 (4) | H69B—C69—H69C | 109.5 |
C58'—N6—Cd3 | 112.2 (8) | O19—C70—C71 | 103.9 (13) |
C58—N6—Cd3 | 106.8 (8) | O19—C70—H70A | 111.0 |
C2—C1—H1A | 109.5 | C71—C70—H70A | 111.0 |
C2—C1—H1B | 109.5 | O19—C70—H70B | 111.0 |
H1A—C1—H1B | 109.5 | C71—C70—H70B | 111.0 |
C2—C1—H1C | 109.5 | H70A—C70—H70B | 109.0 |
H1A—C1—H1C | 109.5 | C70—C71—H71A | 109.5 |
H1B—C1—H1C | 109.5 | C70—C71—H71B | 109.5 |
O1—C2—C1 | 108.6 (5) | H71A—C71—H71B | 109.5 |
O1—C2—H2A | 110.0 | C70—C71—H71C | 109.5 |
C1—C2—H2A | 110.0 | H71A—C71—H71C | 109.5 |
O1—C2—H2B | 110.0 | H71B—C71—H71C | 109.5 |
C1—C2—H2B | 110.0 | C49—O13'—C48' | 107.8 (8) |
H2A—C2—H2B | 108.4 | C49—O13'—Na2 | 115.5 (6) |
O1—C3—C4 | 123.9 (2) | C48'—O13'—Na2 | 136.7 (6) |
O1—C3—C8 | 116.1 (2) | N1—C10'—C11' | 107.7 (11) |
C4—C3—C8 | 120.0 | N1—C10'—H10B | 110.2 |
C5—C4—C3 | 120.0 | C11'—C10'—H10B | 110.2 |
C5—C4—H4 | 120.0 | N1—C10'—H10C | 110.2 |
C3—C4—H4 | 120.0 | C11'—C10'—H10C | 110.2 |
C4—C5—C6 | 120.0 | H10B—C10'—H10C | 108.5 |
C4—C5—H5 | 120.0 | N2—C11'—C10' | 112.5 (13) |
C6—C5—H5 | 120.0 | N2—C11'—C12' | 105.0 (11) |
C7—C6—C5 | 120.0 | C10'—C11'—C12' | 102.1 (8) |
C7—C6—H6 | 120.0 | N2—C11'—H11' | 112.2 |
C5—C6—H6 | 120.0 | C10'—C11'—H11' | 112.2 |
C8—C7—C6 | 120.0 | C12'—C11'—H11' | 112.2 |
C8—C7—C9 | 125.6 (3) | C11'—C12'—H12C | 109.5 |
C6—C7—C9 | 114.3 (3) | C11'—C12'—H12D | 109.5 |
O2—C8—C7 | 123.4 (2) | H12C—C12'—H12D | 109.5 |
O2—C8—C3 | 116.5 (2) | C11'—C12'—H12E | 109.5 |
C7—C8—C3 | 120.0 | H12C—C12'—H12E | 109.5 |
N1—C9—C7 | 126.5 (4) | H12D—C12'—H12E | 109.5 |
N1—C9—H9 | 116.7 | N3—C33'—C34' | 104.8 (9) |
C7—C9—H9 | 116.7 | N3—C33'—H33B | 110.8 |
N1—C10—C12 | 114.9 (14) | C34'—C33'—H33B | 110.8 |
N1—C10—C11 | 103.9 (11) | N3—C33'—H33C | 110.8 |
C12—C10—C11 | 103.6 (9) | C34'—C33'—H33C | 110.8 |
N1—C10—H10 | 111.3 | H33B—C33'—H33C | 108.9 |
C12—C10—H10 | 111.3 | N4—C34'—C33' | 104.2 (9) |
C11—C10—H10 | 111.3 | N4—C34'—C35' | 123.5 (12) |
C10—C11—H11A | 109.5 | C33'—C34'—C35' | 103.1 (8) |
C10—C11—H11B | 109.5 | N4—C34'—H34' | 108.4 |
H11A—C11—H11B | 109.5 | C33'—C34'—H34' | 108.4 |
C10—C11—H11C | 109.5 | C35'—C34'—H34' | 108.4 |
H11A—C11—H11C | 109.5 | C34'—C35'—H35C | 109.5 |
H11B—C11—H11C | 109.5 | C34'—C35'—H35D | 109.5 |
N2—C12—C10 | 101.2 (11) | H35C—C35'—H35D | 109.5 |
N2—C12—H12A | 111.5 | C34'—C35'—H35E | 109.5 |
C10—C12—H12A | 111.5 | H35C—C35'—H35E | 109.5 |
N2—C12—H12B | 111.5 | H35D—C35'—H35E | 109.5 |
C10—C12—H12B | 111.5 | N5—C56'—C58' | 107.0 (13) |
H12A—C12—H12B | 109.3 | N5—C56'—C57' | 119.7 (16) |
N2—C13—C14 | 125.6 (5) | C58'—C56'—C57' | 102.1 (8) |
N2—C13—H13 | 117.2 | N5—C56'—H56' | 109.2 |
C14—C13—H13 | 117.2 | C58'—C56'—H56' | 109.2 |
C15—C14—C19 | 120.0 | C57'—C56'—H56' | 109.2 |
C15—C14—C13 | 113.1 (3) | O10—C43'—C44' | 97.4 (11) |
C19—C14—C13 | 126.8 (3) | O10—C43'—H43C | 112.3 |
C14—C15—C16 | 120.0 | C44'—C43'—H43C | 112.3 |
C14—C15—H15 | 120.0 | O10—C43'—H43D | 112.3 |
C16—C15—H15 | 120.0 | C44'—C43'—H43D | 112.3 |
C17—C16—C15 | 120.0 | H43C—C43'—H43D | 109.9 |
C17—C16—H16 | 120.0 | C43'—C44'—H44D | 109.5 |
C15—C16—H16 | 120.0 | C43'—C44'—H44E | 109.5 |
C16—C17—C18 | 120.0 | H44D—C44'—H44E | 109.5 |
C16—C17—H17 | 120.0 | C43'—C44'—H44F | 109.5 |
C18—C17—H17 | 120.0 | H44D—C44'—H44F | 109.5 |
O4—C18—C19 | 116.2 (2) | H44E—C44'—H44F | 109.5 |
O4—C18—C17 | 123.8 (2) | C48'—C47'—H47D | 109.5 |
C19—C18—C17 | 120.0 | C48'—C47'—H47E | 109.5 |
O3—C19—C18 | 116.6 (2) | H47D—C47'—H47E | 109.5 |
O3—C19—C14 | 123.3 (2) | C48'—C47'—H47F | 109.5 |
C18—C19—C14 | 120.0 | H47D—C47'—H47F | 109.5 |
O4—C20—C21 | 108.4 (4) | H47E—C47'—H47F | 109.5 |
O4—C20—H20A | 110.0 | O13'—C48'—C47' | 104.4 (8) |
C21—C20—H20A | 110.0 | O13'—C48'—H48C | 110.9 |
O4—C20—H20B | 110.0 | C47'—C48'—H48C | 110.9 |
C21—C20—H20B | 110.0 | O13'—C48'—H48D | 110.9 |
H20A—C20—H20B | 108.4 | C47'—C48'—H48D | 110.9 |
C20—C21—H21A | 109.5 | H48C—C48'—H48D | 108.9 |
C20—C21—H21B | 109.5 | C56'—C57'—H57D | 109.5 |
H21A—C21—H21B | 109.5 | C56'—C57'—H57E | 109.5 |
C20—C21—H21C | 109.5 | H57D—C57'—H57E | 109.5 |
H21A—C21—H21C | 109.5 | C56'—C57'—H57F | 109.5 |
H21B—C21—H21C | 109.5 | H57D—C57'—H57F | 109.5 |
O6—C22—O5 | 121.9 (4) | H57E—C57'—H57F | 109.5 |
O6—C22—C23 | 120.1 (6) | N6—C58'—C56' | 115.9 (13) |
O5—C22—C23 | 118.0 (6) | N6—C58'—H58C | 108.3 |
C22—C23—H23A | 109.5 | C56'—C58'—H58C | 108.3 |
C22—C23—H23B | 109.5 | N6—C58'—H58D | 108.3 |
H23A—C23—H23B | 109.5 | C56'—C58'—H58D | 108.3 |
C22—C23—H23C | 109.5 | H58C—C58'—H58D | 107.4 |
H23A—C23—H23C | 109.5 | O19—C70'—C71' | 111.0 (13) |
H23B—C23—H23C | 109.5 | O19—C70'—H70C | 109.4 |
C25—C24—H24A | 109.5 | C71'—C70'—H70C | 109.4 |
C25—C24—H24B | 109.5 | O19—C70'—H70D | 109.4 |
H24A—C24—H24B | 109.5 | C71'—C70'—H70D | 109.4 |
C25—C24—H24C | 109.5 | H70C—C70'—H70D | 108.0 |
H24A—C24—H24C | 109.5 | C70'—C71'—H71D | 109.5 |
H24B—C24—H24C | 109.5 | C70'—C71'—H71E | 109.5 |
O7—C25—C24 | 107.7 (5) | H71D—C71'—H71E | 109.5 |
O7—C25—H25A | 110.2 | C70'—C71'—H71F | 109.5 |
C24—C25—H25A | 110.2 | H71D—C71'—H71F | 109.5 |
O7—C25—H25B | 110.2 | H71E—C71'—H71F | 109.5 |
C24—C25—H25B | 110.2 | ||
O5—Na1—O1—C3 | −21.7 (4) | O8—Cd2—N4—C34' | −46.1 (9) |
O3i—Na1—O1—C3 | 142.8 (2) | N3—Cd2—N4—C34' | −0.9 (8) |
O5i—Na1—O1—C3 | −131.1 (2) | O12—Cd2—N4—C34' | 98.9 (8) |
O2—Na1—O1—C3 | −33.2 (2) | O11—Cd2—N4—C34' | 148.1 (7) |
O4i—Na1—O1—C3 | 82.5 (3) | O9—Cd2—N4—C35 | 175.7 (6) |
O5—Na1—O1—C2 | −178.6 (4) | O8—Cd2—N4—C35 | −79.5 (7) |
O3i—Na1—O1—C2 | −14.1 (4) | N3—Cd2—N4—C35 | −34.4 (6) |
O5i—Na1—O1—C2 | 72.0 (4) | O12—Cd2—N4—C35 | 65.5 (6) |
O2—Na1—O1—C2 | 169.9 (4) | O11—Cd2—N4—C35 | 114.7 (5) |
O4i—Na1—O1—C2 | −74.4 (4) | O15—Cd3—N5—C55 | −117.5 (7) |
O3—Cd1—O2—C8 | −151.3 (3) | O14—Cd3—N5—C55 | −3.8 (8) |
N2—Cd1—O2—C8 | −51.3 (5) | O17—Cd3—N5—C55 | 95.0 (8) |
N1—Cd1—O2—C8 | −15.1 (3) | N6—Cd3—N5—C55 | −172.0 (8) |
O6—Cd1—O2—C8 | 85.7 (3) | O15—Cd3—N5—C56 | 65.9 (10) |
O5—Cd1—O2—C8 | 133.1 (3) | O14—Cd3—N5—C56 | 179.5 (9) |
O3—Cd1—O2—Na1 | 66.45 (14) | O17—Cd3—N5—C56 | −81.7 (9) |
N2—Cd1—O2—Na1 | 166.4 (3) | N6—Cd3—N5—C56 | 11.3 (9) |
N1—Cd1—O2—Na1 | −157.3 (2) | O15—Cd3—N5—C56' | 52.1 (11) |
O6—Cd1—O2—Na1 | −56.53 (15) | O14—Cd3—N5—C56' | 165.7 (11) |
O5—Cd1—O2—Na1 | −9.20 (11) | O17—Cd3—N5—C56' | −95.5 (11) |
O5—Na1—O2—C8 | −140.7 (2) | N6—Cd3—N5—C56' | −2.4 (10) |
O5i—Na1—O2—C8 | 134.7 (2) | O15—Cd3—N6—C59 | 1.6 (6) |
O1—Na1—O2—C8 | 32.8 (2) | O14—Cd3—N6—C59 | 122.7 (6) |
O4i—Na1—O2—C8 | −38.6 (3) | O17—Cd3—N6—C59 | −105.7 (6) |
O5—Na1—O2—Cd1 | 9.74 (12) | N5—Cd3—N6—C59 | 147.2 (7) |
O5i—Na1—O2—Cd1 | −74.87 (14) | O15—Cd3—N6—C58' | −164.4 (8) |
O1—Na1—O2—Cd1 | −176.69 (15) | O14—Cd3—N6—C58' | −43.3 (9) |
O4i—Na1—O2—Cd1 | 111.84 (12) | O17—Cd3—N6—C58' | 88.3 (8) |
O2—Cd1—O3—C19 | 156.1 (3) | N5—Cd3—N6—C58' | −18.8 (8) |
N2—Cd1—O3—C19 | 10.2 (4) | O15—Cd3—N6—C58 | 174.0 (7) |
N1—Cd1—O3—C19 | 60.5 (4) | O14—Cd3—N6—C58 | −64.9 (8) |
O6—Cd1—O3—C19 | −83.7 (3) | O17—Cd3—N6—C58 | 66.7 (7) |
O5—Cd1—O3—C19 | −128.3 (3) | N5—Cd3—N6—C58 | −40.4 (6) |
O2—Cd1—O3—Na1i | −66.05 (14) | C3—O1—C2—C1 | 166.2 (4) |
N2—Cd1—O3—Na1i | 148.1 (2) | Na1—O1—C2—C1 | −38.7 (6) |
N1—Cd1—O3—Na1i | −161.6 (2) | C2—O1—C3—C4 | 9.2 (5) |
O6—Cd1—O3—Na1i | 54.13 (16) | Na1—O1—C3—C4 | −149.98 (19) |
O5—Cd1—O3—Na1i | 9.56 (12) | C2—O1—C3—C8 | −168.8 (4) |
O3i—Na1—O5—C22 | −91.2 (4) | Na1—O1—C3—C8 | 32.0 (3) |
O5i—Na1—O5—C22 | −171.5 (4) | O1—C3—C4—C5 | −177.9 (3) |
O2—Na1—O5—C22 | 84.3 (4) | C8—C3—C4—C5 | 0.0 |
O1—Na1—O5—C22 | 73.7 (5) | C3—C4—C5—C6 | 0.0 |
O4i—Na1—O5—C22 | −23.9 (4) | C4—C5—C6—C7 | 0.0 |
O3i—Na1—O5—Na1i | 80.24 (12) | C5—C6—C7—C8 | 0.0 |
O5i—Na1—O5—Na1i | 0.0 | C5—C6—C7—C9 | 176.4 (4) |
O2—Na1—O5—Na1i | −104.21 (12) | Cd1—O2—C8—C7 | 10.1 (4) |
O1—Na1—O5—Na1i | −114.8 (2) | Na1—O2—C8—C7 | 148.72 (19) |
O4i—Na1—O5—Na1i | 147.57 (12) | Cd1—O2—C8—C3 | −168.0 (2) |
O3i—Na1—O5—Cd1 | 175.82 (10) | Na1—O2—C8—C3 | −29.3 (3) |
O5i—Na1—O5—Cd1 | 95.57 (12) | C6—C7—C8—O2 | −178.0 (3) |
O2—Na1—O5—Cd1 | −8.64 (10) | C9—C7—C8—O2 | 6.0 (5) |
O1—Na1—O5—Cd1 | −19.3 (3) | C6—C7—C8—C3 | 0.0 |
O4i—Na1—O5—Cd1 | −116.86 (11) | C9—C7—C8—C3 | −176.0 (5) |
O2—Cd1—O5—C22 | −120.6 (3) | O1—C3—C8—O2 | −3.8 (3) |
O3—Cd1—O5—C22 | 127.4 (3) | C4—C3—C8—O2 | 178.1 (3) |
N2—Cd1—O5—C22 | 62.8 (4) | O1—C3—C8—C7 | 178.1 (3) |
N1—Cd1—O5—C22 | −62.5 (4) | C4—C3—C8—C7 | 0.0 |
O6—Cd1—O5—C22 | 0.2 (3) | C10'—N1—C9—C7 | 160.2 (10) |
O2—Cd1—O5—Na1 | 9.08 (11) | C10—N1—C9—C7 | 178.7 (9) |
O3—Cd1—O5—Na1 | −102.97 (12) | Cd1—N1—C9—C7 | −3.7 (12) |
N2—Cd1—O5—Na1 | −167.5 (2) | C8—C7—C9—N1 | −9.0 (10) |
N1—Cd1—O5—Na1 | 67.2 (3) | C6—C7—C9—N1 | 174.8 (7) |
O6—Cd1—O5—Na1 | 129.79 (19) | C9—N1—C10—C12 | 157.2 (10) |
O2—Cd1—O5—Na1i | 102.69 (12) | C10'—N1—C10—C12 | −136 (5) |
O3—Cd1—O5—Na1i | −9.36 (11) | Cd1—N1—C10—C12 | −20.9 (13) |
N2—Cd1—O5—Na1i | −73.9 (3) | C9—N1—C10—C11 | −90.4 (12) |
N1—Cd1—O5—Na1i | 160.8 (3) | C10'—N1—C10—C11 | −24 (4) |
O6—Cd1—O5—Na1i | −136.60 (19) | Cd1—N1—C10—C11 | 91.5 (10) |
O2—Cd1—O6—C22 | 62.7 (3) | C13—N2—C12—C10 | 130.0 (12) |
O3—Cd1—O6—C22 | −58.3 (4) | C11'—N2—C12—C10 | 46 (2) |
N2—Cd1—O6—C22 | −139.9 (4) | Cd1—N2—C12—C10 | −62.4 (11) |
N1—Cd1—O6—C22 | 145.9 (3) | N1—C10—C12—N2 | 55.6 (14) |
O5—Cd1—O6—C22 | −0.2 (3) | C11—C10—C12—N2 | −57.0 (15) |
O11—Na2—O7—C26 | 19.7 (4) | C12—N2—C13—C14 | 164.0 (9) |
O14—Na2—O7—C26 | −141.1 (2) | C11'—N2—C13—C14 | −170.8 (9) |
O8—Na2—O7—C26 | 30.1 (2) | Cd1—N2—C13—C14 | −0.1 (14) |
O18—Na2—O7—C26 | 130.3 (3) | N2—C13—C14—C15 | −174.4 (8) |
O13'—Na2—O7—C26 | −80.2 (3) | N2—C13—C14—C19 | 7.7 (12) |
O13—Na2—O7—C26 | −77.8 (3) | C19—C14—C15—C16 | 0.0 |
O11—Na2—O7—C25 | 163.6 (3) | C13—C14—C15—C16 | −178.1 (5) |
O14—Na2—O7—C25 | 2.7 (4) | C14—C15—C16—C17 | 0.0 |
O8—Na2—O7—C25 | 173.9 (4) | C15—C16—C17—C18 | 0.0 |
O18—Na2—O7—C25 | −85.9 (4) | C20—O4—C18—C19 | −177.5 (3) |
O13'—Na2—O7—C25 | 63.6 (4) | Na1i—O4—C18—C19 | −34.2 (3) |
O13—Na2—O7—C25 | 66.0 (4) | C20—O4—C18—C17 | 3.0 (5) |
O9—Cd2—O8—C31 | 150.4 (3) | Na1i—O4—C18—C17 | 146.30 (18) |
N3—Cd2—O8—C31 | 11.6 (3) | C16—C17—C18—O4 | 179.5 (3) |
O12—Cd2—O8—C31 | −88.9 (3) | C16—C17—C18—C19 | 0.0 |
N4—Cd2—O8—C31 | 54.4 (4) | Cd1—O3—C19—C18 | 170.7 (2) |
O11—Cd2—O8—C31 | −135.6 (3) | Na1i—O3—C19—C18 | 36.4 (3) |
O9—Cd2—O8—Na2 | −67.66 (14) | Cd1—O3—C19—C14 | −7.8 (4) |
N3—Cd2—O8—Na2 | 153.5 (2) | Na1i—O3—C19—C14 | −142.12 (19) |
O12—Cd2—O8—Na2 | 52.99 (15) | O4—C18—C19—O3 | 1.9 (3) |
N4—Cd2—O8—Na2 | −163.7 (3) | C17—C18—C19—O3 | −178.5 (3) |
O11—Cd2—O8—Na2 | 6.37 (12) | O4—C18—C19—C14 | −179.5 (3) |
O11—Na2—O8—C31 | 141.9 (3) | C17—C18—C19—C14 | 0.0 |
O18—Na2—O8—C31 | −131.7 (3) | C15—C14—C19—O3 | 178.4 (3) |
O13'—Na2—O8—C31 | 43.8 (4) | C13—C14—C19—O3 | −3.7 (6) |
O7—Na2—O8—C31 | −32.1 (2) | C15—C14—C19—C18 | 0.0 |
O13—Na2—O8—C31 | 52.0 (4) | C13—C14—C19—C18 | 177.9 (5) |
O11—Na2—O8—Cd2 | −6.76 (12) | C18—O4—C20—C21 | −177.1 (3) |
O18—Na2—O8—Cd2 | 79.70 (16) | Na1i—O4—C20—C21 | 46.4 (5) |
O13'—Na2—O8—Cd2 | −104.9 (4) | Cd1—O6—C22—O5 | 0.3 (5) |
O7—Na2—O8—Cd2 | 179.28 (16) | Cd1—O6—C22—C23 | −178.8 (5) |
O13—Na2—O8—Cd2 | −96.7 (3) | Na1—O5—C22—O6 | −96.4 (6) |
O8—Cd2—O9—C42 | −148.3 (3) | Na1i—O5—C22—O6 | 96.1 (6) |
N3—Cd2—O9—C42 | −51.2 (5) | Cd1—O5—C22—O6 | −0.3 (5) |
O12—Cd2—O9—C42 | 92.5 (4) | Na1—O5—C22—C23 | 82.7 (6) |
N4—Cd2—O9—C42 | −5.1 (4) | Na1i—O5—C22—C23 | −84.8 (6) |
O11—Cd2—O9—C42 | 137.0 (4) | Cd1—O5—C22—C23 | 178.8 (5) |
O8—Cd2—O9—Na3 | 64.69 (15) | C26—O7—C25—C24 | 179.2 (4) |
N3—Cd2—O9—Na3 | 161.7 (2) | Na2—O7—C25—C24 | 37.5 (6) |
O12—Cd2—O9—Na3 | −54.56 (18) | C25—O7—C26—C27 | 4.5 (5) |
N4—Cd2—O9—Na3 | −152.1 (2) | Na2—O7—C26—C27 | 149.8 (2) |
O11—Cd2—O9—Na3 | −10.08 (13) | C25—O7—C26—C31 | −172.5 (3) |
O15—Na3—O9—C42 | −36.0 (8) | Na2—O7—C26—C31 | −27.2 (3) |
O11—Na3—O9—C42 | −144.2 (3) | O7—C26—C27—C28 | −176.9 (4) |
O10—Na3—O9—C42 | 32.8 (3) | C31—C26—C27—C28 | 0.0 |
O18—Na3—O9—C42 | 131.3 (3) | C26—C27—C28—C29 | 0.0 |
O16—Na3—O9—C42 | −42.5 (3) | C27—C28—C29—C30 | 0.0 |
O15—Na3—O9—Cd2 | 118.9 (6) | C28—C29—C30—C31 | 0.0 |
O11—Na3—O9—Cd2 | 10.66 (14) | C28—C29—C30—C32 | 179.0 (4) |
O10—Na3—O9—Cd2 | −172.30 (19) | Cd2—O8—C31—C30 | −8.8 (4) |
O18—Na3—O9—Cd2 | −73.83 (17) | Na2—O8—C31—C30 | −146.6 (2) |
O16—Na3—O9—Cd2 | 112.35 (15) | Cd2—O8—C31—C26 | 168.7 (2) |
O15—Na3—O10—C41 | 136.5 (3) | Na2—O8—C31—C26 | 30.9 (3) |
O9—Na3—O10—C41 | −31.2 (3) | C29—C30—C31—O8 | 177.4 (3) |
O11—Na3—O10—C41 | −26.0 (5) | C32—C30—C31—O8 | −1.5 (5) |
O18—Na3—O10—C41 | −135.9 (3) | C29—C30—C31—C26 | 0.0 |
O16—Na3—O10—C41 | 75.8 (3) | C32—C30—C31—C26 | −178.9 (5) |
O15—Na3—O10—C43' | −6.0 (10) | O7—C26—C31—O8 | −0.5 (4) |
O9—Na3—O10—C43' | −173.7 (10) | C27—C26—C31—O8 | −177.6 (3) |
O11—Na3—O10—C43' | −168.4 (10) | O7—C26—C31—C30 | 177.1 (3) |
O18—Na3—O10—C43' | 81.6 (10) | C27—C26—C31—C30 | 0.0 |
O16—Na3—O10—C43' | −66.7 (10) | C33—N3—C32—C30 | −165.7 (8) |
O15—Na3—O10—C43 | −21.8 (8) | C33'—N3—C32—C30 | 164.0 (7) |
O9—Na3—O10—C43 | 170.4 (8) | Cd2—N3—C32—C30 | 5.4 (11) |
O11—Na3—O10—C43 | 175.7 (8) | C29—C30—C32—N3 | −175.8 (6) |
O18—Na3—O10—C43 | 65.7 (8) | C31—C30—C32—N3 | 3.1 (10) |
O16—Na3—O10—C43 | −82.5 (8) | C32—N3—C33—C34 | 74.7 (12) |
O14—Na2—O11—C45 | 84.8 (4) | C33'—N3—C33—C34 | −167 (2) |
O8—Na2—O11—C45 | −87.5 (4) | Cd2—N3—C33—C34 | −97.3 (10) |
O18—Na2—O11—C45 | 166.9 (4) | C32—N3—C33—C35 | −164.7 (8) |
O13'—Na2—O11—C45 | 16.9 (4) | C33'—N3—C33—C35 | −46.9 (13) |
O7—Na2—O11—C45 | −78.0 (5) | Cd2—N3—C33—C35 | 23.2 (11) |
O13—Na2—O11—C45 | 19.3 (4) | C34—C33—C35—N4 | 69.7 (13) |
O14—Na2—O11—Na3 | −84.33 (13) | N3—C33—C35—N4 | −55.1 (12) |
O8—Na2—O11—Na3 | 103.34 (12) | C36—N4—C35—C33 | −123.9 (10) |
O18—Na2—O11—Na3 | −2.23 (14) | C34'—N4—C35—C33 | −53.0 (12) |
O13'—Na2—O11—Na3 | −152.3 (2) | Cd2—N4—C35—C33 | 61.1 (9) |
O7—Na2—O11—Na3 | 112.9 (2) | C34'—N4—C36—C37 | 155.9 (9) |
O13—Na2—O11—Na3 | −149.9 (2) | C35—N4—C36—C37 | −170.7 (8) |
O14—Na2—O11—Cd2 | 178.42 (12) | Cd2—N4—C36—C37 | 3.1 (12) |
O8—Na2—O11—Cd2 | 6.09 (11) | N4—C36—C37—C38 | 176.1 (7) |
O18—Na2—O11—Cd2 | −99.48 (13) | N4—C36—C37—C42 | −4.6 (11) |
O13'—Na2—O11—Cd2 | 110.5 (2) | C42—C37—C38—C39 | 0.0 |
O7—Na2—O11—Cd2 | 15.6 (3) | C36—C37—C38—C39 | 179.4 (5) |
O13—Na2—O11—Cd2 | 112.9 (2) | C37—C38—C39—C40 | 0.0 |
O15—Na3—O11—C45 | −83.0 (5) | C38—C39—C40—C41 | 0.0 |
O9—Na3—O11—C45 | 84.8 (4) | C43'—O10—C41—C40 | 3.1 (9) |
O10—Na3—O11—C45 | 79.8 (5) | C43—O10—C41—C40 | 3.6 (11) |
O18—Na3—O11—C45 | −165.6 (4) | Na3—O10—C41—C40 | −152.0 (2) |
O16—Na3—O11—C45 | −15.3 (5) | C43'—O10—C41—C42 | −176.2 (8) |
O15—Na3—O11—Na2 | 84.88 (15) | C43—O10—C41—C42 | −175.7 (9) |
O9—Na3—O11—Na2 | −107.39 (13) | Na3—O10—C41—C42 | 28.7 (4) |
O10—Na3—O11—Na2 | −112.3 (3) | C39—C40—C41—O10 | −179.3 (5) |
O18—Na3—O11—Na2 | 2.20 (13) | C39—C40—C41—C42 | 0.0 |
O16—Na3—O11—Na2 | 152.51 (13) | Cd2—O9—C42—C41 | −175.0 (3) |
O15—Na3—O11—Cd2 | −177.12 (13) | Na3—O9—C42—C41 | −30.4 (4) |
O9—Na3—O11—Cd2 | −9.39 (12) | Cd2—O9—C42—C37 | 5.4 (5) |
O10—Na3—O11—Cd2 | −14.3 (3) | Na3—O9—C42—C37 | 150.1 (3) |
O18—Na3—O11—Cd2 | 100.21 (14) | O10—C41—C42—O9 | −0.3 (5) |
O16—Na3—O11—Cd2 | −109.48 (13) | C40—C41—C42—O9 | −179.6 (4) |
O9—Cd2—O11—C45 | −126.7 (3) | O10—C41—C42—C37 | 179.3 (4) |
O8—Cd2—O11—C45 | 123.5 (3) | C40—C41—C42—C37 | 0.0 |
N3—Cd2—O11—C45 | 62.1 (4) | C38—C37—C42—O9 | 179.5 (4) |
O12—Cd2—O11—C45 | 0.5 (3) | C36—C37—C42—O9 | 0.2 (6) |
N4—Cd2—O11—C45 | −65.1 (4) | C38—C37—C42—C41 | 0.0 |
O9—Cd2—O11—Na2 | 103.45 (14) | C36—C37—C42—C41 | −179.3 (5) |
O8—Cd2—O11—Na2 | −6.40 (12) | C41—O10—C43—C44 | 166.7 (12) |
N3—Cd2—O11—Na2 | −67.8 (3) | C43'—O10—C43—C44 | 168 (4) |
O12—Cd2—O11—Na2 | −129.40 (19) | Na3—O10—C43—C44 | −39.4 (18) |
N4—Cd2—O11—Na2 | 165.0 (3) | Cd2—O12—C45—O11 | 0.9 (6) |
O9—Cd2—O11—Na3 | 9.84 (13) | Cd2—O12—C45—C46 | −178.9 (5) |
O8—Cd2—O11—Na3 | −100.02 (13) | Na2—O11—C45—O12 | 97.3 (6) |
N3—Cd2—O11—Na3 | −161.4 (2) | Na3—O11—C45—O12 | −98.5 (6) |
O12—Cd2—O11—Na3 | 137.0 (2) | Cd2—O11—C45—O12 | −0.8 (5) |
N4—Cd2—O11—Na3 | 71.4 (3) | Na2—O11—C45—C46 | −82.8 (6) |
O9—Cd2—O12—C45 | 56.5 (4) | Na3—O11—C45—C46 | 81.3 (7) |
O8—Cd2—O12—C45 | −61.3 (4) | Cd2—O11—C45—C46 | 179.0 (5) |
N3—Cd2—O12—C45 | −147.0 (3) | C49—O13—C48—C47 | 76.3 (19) |
N4—Cd2—O12—C45 | 139.9 (4) | Na2—O13—C48—C47 | −91.8 (11) |
O11—Cd2—O12—C45 | −0.5 (3) | C48—O13—C49—O13' | −103 (4) |
O11—Na2—O13—C49 | 125.7 (8) | Na2—O13—C49—O13' | 65 (3) |
O14—Na2—O13—C49 | 29.5 (6) | C48—O13—C49—C50 | −11.0 (19) |
O8—Na2—O13—C49 | −153.8 (7) | Na2—O13—C49—C50 | 157.3 (3) |
O18—Na2—O13—C49 | 32.7 (12) | C48—O13—C49—C54 | 158.7 (13) |
O13'—Na2—O13—C49 | −72 (2) | Na2—O13—C49—C54 | −32.9 (9) |
O7—Na2—O13—C49 | −89.1 (8) | O13'—C49—C50—C51 | −173.3 (8) |
O11—Na2—O13—C48 | −63.0 (9) | C54—C49—C50—C51 | 0.0 |
O14—Na2—O13—C48 | −159.2 (10) | O13—C49—C50—C51 | 169.4 (8) |
O8—Na2—O13—C48 | 17.5 (9) | C49—C50—C51—C52 | 0.0 |
O18—Na2—O13—C48 | −156.0 (6) | C50—C51—C52—C53 | 0.0 |
O13'—Na2—O13—C48 | 100 (3) | C51—C52—C53—C54 | 0.0 |
O7—Na2—O13—C48 | 82.1 (9) | C51—C52—C53—C55 | −175.5 (5) |
O15—Cd3—O14—C54 | 135.1 (4) | Cd3—O14—C54—C53 | 7.0 (5) |
O17—Cd3—O14—C54 | −109.5 (4) | Na2—O14—C54—C53 | −159.0 (2) |
N6—Cd3—O14—C54 | 21.5 (6) | Cd3—O14—C54—C49 | −174.6 (3) |
N5—Cd3—O14—C54 | −2.0 (4) | Na2—O14—C54—C49 | 19.5 (4) |
O15—Cd3—O14—Na2 | −57.65 (18) | C52—C53—C54—O14 | 178.4 (4) |
O17—Cd3—O14—Na2 | 57.77 (19) | C55—C53—C54—O14 | −6.6 (6) |
N6—Cd3—O14—Na2 | −171.2 (3) | C52—C53—C54—C49 | 0.0 |
N5—Cd3—O14—Na2 | 165.2 (2) | C55—C53—C54—C49 | 174.9 (6) |
O11—Na2—O14—C54 | −116.5 (3) | O13'—C49—C54—O14 | −5.0 (8) |
O18—Na2—O14—C54 | 155.2 (3) | C50—C49—C54—O14 | −178.6 (4) |
O13'—Na2—O14—C54 | −18.1 (4) | O13—C49—C54—O14 | 11.4 (8) |
O7—Na2—O14—C54 | 52.5 (3) | O13'—C49—C54—C53 | 173.6 (8) |
O13—Na2—O14—C54 | −26.5 (4) | C50—C49—C54—C53 | 0.0 |
O11—Na2—O14—Cd3 | 74.19 (16) | O13—C49—C54—C53 | −170.0 (7) |
O18—Na2—O14—Cd3 | −14.08 (16) | C56—N5—C55—C53 | −178.4 (11) |
O13'—Na2—O14—Cd3 | 172.6 (4) | C56'—N5—C55—C53 | −164.9 (11) |
O7—Na2—O14—Cd3 | −116.81 (16) | Cd3—N5—C55—C53 | 5.2 (14) |
O13—Na2—O14—Cd3 | 164.2 (4) | C52—C53—C55—N5 | 175.5 (8) |
O14—Cd3—O15—C65 | −152.4 (3) | C54—C53—C55—N5 | 0.3 (12) |
O17—Cd3—O15—C65 | 96.5 (4) | C55—N5—C56—C58 | −157.2 (11) |
N6—Cd3—O15—C65 | 0.6 (4) | C56'—N5—C56—C58 | 147 (6) |
N5—Cd3—O15—C65 | −51.3 (4) | Cd3—N5—C56—C58 | 19.7 (15) |
O14—Cd3—O15—Na3 | 52.04 (18) | C55—N5—C56—C57 | 89.7 (13) |
O17—Cd3—O15—Na3 | −59.09 (17) | C56'—N5—C56—C57 | 34 (5) |
N6—Cd3—O15—Na3 | −154.9 (2) | Cd3—N5—C56—C57 | −93.4 (11) |
N5—Cd3—O15—Na3 | 153.2 (2) | C59—N6—C58—C56 | −125.8 (11) |
O9—Na3—O15—C65 | 27.2 (8) | C58'—N6—C58—C56 | −47 (3) |
O11—Na3—O15—C65 | 132.8 (3) | Cd3—N6—C58—C56 | 61.3 (10) |
O10—Na3—O15—C65 | −37.4 (3) | N5—C56—C58—N6 | −53.8 (15) |
O18—Na3—O15—C65 | −140.7 (3) | C57—C56—C58—N6 | 60.4 (14) |
O16—Na3—O15—C65 | 34.2 (3) | C58'—N6—C59—C60 | 167.3 (9) |
O9—Na3—O15—Cd3 | −172.4 (6) | C58—N6—C59—C60 | −169.3 (8) |
O11—Na3—O15—Cd3 | −66.86 (17) | Cd3—N6—C59—C60 | 1.9 (10) |
O10—Na3—O15—Cd3 | 123.03 (17) | N6—C59—C60—C61 | 177.6 (6) |
O18—Na3—O15—Cd3 | 19.70 (15) | N6—C59—C60—C65 | −8.7 (8) |
O16—Na3—O15—Cd3 | −165.37 (18) | C65—C60—C61—C62 | 0.0 |
O15—Na3—O16—C64 | −35.2 (2) | C59—C60—C61—C62 | 174.0 (4) |
O9—Na3—O16—C64 | 143.3 (3) | C60—C61—C62—C63 | 0.0 |
O11—Na3—O16—C64 | −135.0 (3) | C61—C62—C63—C64 | 0.0 |
O10—Na3—O16—C64 | 78.8 (3) | C66—O16—C64—C63 | 9.2 (5) |
O18—Na3—O16—C64 | −25.6 (4) | Na3—O16—C64—C63 | −148.61 (19) |
O15—Na3—O16—C66 | 170.0 (5) | C66—O16—C64—C65 | −166.8 (4) |
O9—Na3—O16—C66 | −11.6 (5) | Na3—O16—C64—C65 | 35.4 (3) |
O11—Na3—O16—C66 | 70.1 (5) | C62—C63—C64—O16 | −175.9 (4) |
O10—Na3—O16—C66 | −76.1 (5) | C62—C63—C64—C65 | 0.0 |
O18—Na3—O16—C66 | 179.6 (4) | Cd3—O15—C65—C64 | 177.5 (2) |
O15—Cd3—O17—C68 | 55.4 (4) | Na3—O15—C65—C64 | −28.9 (3) |
O14—Cd3—O17—C68 | −63.4 (4) | Cd3—O15—C65—C60 | −6.5 (5) |
N6—Cd3—O17—C68 | 138.5 (4) | Na3—O15—C65—C60 | 147.1 (2) |
N5—Cd3—O17—C68 | −147.3 (4) | O16—C64—C65—O15 | −7.6 (3) |
O11—Na2—O18—C68 | −167.6 (5) | C63—C64—C65—O15 | 176.2 (3) |
O14—Na2—O18—C68 | −70.6 (5) | O16—C64—C65—C60 | 176.2 (3) |
O8—Na2—O18—C68 | 112.9 (5) | C63—C64—C65—C60 | 0.0 |
O13'—Na2—O18—C68 | −58.7 (9) | C61—C60—C65—O15 | −175.8 (3) |
O7—Na2—O18—C68 | 45.0 (5) | C59—C60—C65—O15 | 10.8 (4) |
O13—Na2—O18—C68 | −73.6 (8) | C61—C60—C65—C64 | 0.0 |
O11—Na2—O18—Na3 | 2.16 (13) | C59—C60—C65—C64 | −173.4 (4) |
O14—Na2—O18—Na3 | 99.18 (15) | C64—O16—C66—C67 | 165.2 (4) |
O8—Na2—O18—Na3 | −77.36 (15) | Na3—O16—C66—C67 | −42.3 (6) |
O13'—Na2—O18—Na3 | 111.1 (7) | Na2—O18—C68—O17 | 84.6 (7) |
O7—Na2—O18—Na3 | −145.18 (13) | Na3—O18—C68—O17 | −79.3 (9) |
O13—Na2—O18—Na3 | 96.2 (6) | Na2—O18—C68—C69 | −95.3 (8) |
O15—Na3—O18—C68 | 60.7 (6) | Na3—O18—C68—C69 | 100.8 (7) |
O9—Na3—O18—C68 | −116.5 (6) | Cd3—O17—C68—O18 | 1.7 (7) |
O11—Na3—O18—C68 | 165.4 (6) | Cd3—O17—C68—C69 | −178.3 (6) |
O10—Na3—O18—C68 | −45.9 (6) | C70'—O19—C70—C71 | 61 (2) |
O16—Na3—O18—C68 | 51.9 (7) | C50—C49—O13'—C48' | −16.4 (13) |
O15—Na3—O18—Na2 | −106.85 (15) | C54—C49—O13'—C48' | 170.1 (7) |
O9—Na3—O18—Na2 | 75.91 (16) | O13—C49—O13'—C48' | 81 (4) |
O11—Na3—O18—Na2 | −2.16 (13) | C50—C49—O13'—Na2 | 162.5 (4) |
O10—Na3—O18—Na2 | 146.55 (16) | C54—C49—O13'—Na2 | −11.0 (10) |
O16—Na3—O18—Na2 | −115.7 (3) | O13—C49—O13'—Na2 | −100 (4) |
O2—Cd1—N1—C9 | 11.6 (7) | O11—Na2—O13'—C49 | 107.6 (8) |
O3—Cd1—N1—C9 | 119.1 (7) | O14—Na2—O13'—C49 | 14.5 (7) |
N2—Cd1—N1—C9 | 171.3 (8) | O8—Na2—O13'—C49 | −169.9 (8) |
O6—Cd1—N1—C9 | −94.6 (7) | O18—Na2—O13'—C49 | 1.6 (14) |
O5—Cd1—N1—C9 | −46.6 (9) | O7—Na2—O13'—C49 | −107.6 (9) |
O2—Cd1—N1—C10' | −151.9 (9) | O13—Na2—O13'—C49 | 90 (3) |
O3—Cd1—N1—C10' | −44.4 (9) | O11—Na2—O13'—C48' | −73.9 (14) |
N2—Cd1—N1—C10' | 7.9 (9) | O14—Na2—O13'—C48' | −167.0 (15) |
O6—Cd1—N1—C10' | 101.9 (9) | O8—Na2—O13'—C48' | 8.6 (14) |
O5—Cd1—N1—C10' | 149.9 (8) | O18—Na2—O13'—C48' | −179.9 (9) |
O2—Cd1—N1—C10 | −170.5 (8) | O7—Na2—O13'—C48' | 70.8 (13) |
O3—Cd1—N1—C10 | −63.1 (8) | O13—Na2—O13'—C48' | −92 (3) |
N2—Cd1—N1—C10 | −10.8 (8) | C9—N1—C10'—C11' | 162.3 (10) |
O6—Cd1—N1—C10 | 83.3 (8) | C10—N1—C10'—C11' | 41 (3) |
O5—Cd1—N1—C10 | 131.2 (7) | Cd1—N1—C10'—C11' | −31.4 (15) |
O2—Cd1—N2—C13 | −115.5 (8) | C13—N2—C11'—C10' | 129.8 (11) |
O3—Cd1—N2—C13 | −6.3 (8) | C12—N2—C11'—C10' | −123 (3) |
N1—Cd1—N2—C13 | −152.9 (9) | Cd1—N2—C11'—C10' | −42.7 (12) |
O6—Cd1—N2—C13 | 105.4 (9) | C13—N2—C11'—C12' | −120.0 (11) |
O5—Cd1—N2—C13 | 58.5 (10) | C12—N2—C11'—C12' | −12 (3) |
O2—Cd1—N2—C12 | 78.8 (8) | Cd1—N2—C11'—C12' | 67.4 (11) |
O3—Cd1—N2—C12 | −172.1 (7) | N1—C10'—C11'—N2 | 48.1 (15) |
N1—Cd1—N2—C12 | 41.3 (7) | N1—C10'—C11'—C12' | −63.9 (15) |
O6—Cd1—N2—C12 | −60.4 (7) | C32—N3—C33'—C34' | 133.5 (9) |
O5—Cd1—N2—C12 | −107.2 (7) | C33—N3—C33'—C34' | 56.4 (13) |
O2—Cd1—N2—C11' | 55.6 (9) | Cd2—N3—C33'—C34' | −63.9 (8) |
O3—Cd1—N2—C11' | 164.7 (8) | C36—N4—C34'—C33' | 171.8 (8) |
N1—Cd1—N2—C11' | 18.1 (8) | C35—N4—C34'—C33' | 46.1 (12) |
O6—Cd1—N2—C11' | −83.6 (8) | Cd2—N4—C34'—C33' | −31.9 (11) |
O5—Cd1—N2—C11' | −130.4 (7) | C36—N4—C34'—C35' | −71.6 (13) |
O9—Cd2—N3—C32 | −116.0 (6) | C35—N4—C34'—C35' | 163 (2) |
O8—Cd2—N3—C32 | −9.7 (6) | Cd2—N4—C34'—C35' | 84.7 (12) |
O12—Cd2—N3—C32 | 98.4 (7) | N3—C33'—C34'—N4 | 62.0 (11) |
N4—Cd2—N3—C32 | −164.5 (7) | N3—C33'—C34'—C35' | −68.1 (11) |
O11—Cd2—N3—C32 | 50.9 (8) | C55—N5—C56'—C58' | −166.9 (10) |
O9—Cd2—N3—C33 | 54.8 (8) | C56—N5—C56'—C58' | −37 (5) |
O8—Cd2—N3—C33 | 161.1 (7) | Cd3—N5—C56'—C58' | 22.0 (16) |
O12—Cd2—N3—C33 | −90.8 (7) | C55—N5—C56'—C57' | 77.9 (16) |
N4—Cd2—N3—C33 | 6.2 (7) | C56—N5—C56'—C57' | −152 (6) |
O11—Cd2—N3—C33 | −138.4 (7) | Cd3—N5—C56'—C57' | −93.2 (15) |
O9—Cd2—N3—C33' | 82.3 (6) | C41—O10—C43'—C44' | 165.7 (11) |
O8—Cd2—N3—C33' | −171.4 (5) | C43—O10—C43'—C44' | −13 (3) |
O12—Cd2—N3—C33' | −63.3 (5) | Na3—O10—C43'—C44' | −50.5 (17) |
N4—Cd2—N3—C33' | 33.8 (5) | C49—O13'—C48'—C47' | −154.6 (10) |
O11—Cd2—N3—C33' | −110.8 (5) | Na2—O13'—C48'—C47' | 26.8 (17) |
O9—Cd2—N4—C36 | 0.8 (7) | C59—N6—C58'—C56' | −128.0 (13) |
O8—Cd2—N4—C36 | 105.6 (7) | C58—N6—C58'—C56' | 119 (4) |
N3—Cd2—N4—C36 | 150.8 (8) | Cd3—N6—C58'—C56' | 39.7 (15) |
O12—Cd2—N4—C36 | −109.4 (7) | N5—C56'—C58'—N6 | −39.9 (17) |
O11—Cd2—N4—C36 | −60.2 (8) | C57'—C56'—C58'—N6 | 86.6 (17) |
O9—Cd2—N4—C34' | −150.9 (8) | C70—O19—C70'—C71' | −108 (3) |
Symmetry code: (i) −x+2, −y+1, −z+1. |
Experimental details
Crystal data | |
Chemical formula | [Cd2Na2(C2H3O2)2(C21H24N2O4)2]·0.67C2H6O |
Mr | 1156.42 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 100 |
a, b, c (Å) | 13.3568 (8), 15.0271 (9), 20.7493 (13) |
α, β, γ (°) | 71.359 (2), 71.551 (2), 89.253 (2) |
V (Å3) | 3725.4 (4) |
Z | 3 |
Radiation type | Mo Kα |
µ (mm−1) | 0.94 |
Crystal size (mm) | 0.15 × 0.10 × 0.10 |
Data collection | |
Diffractometer | Bruker SMART APEX diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 1996) |
Tmin, Tmax | 0.872, 0.912 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 35751, 17030, 14709 |
Rint | 0.017 |
(sin θ/λ)max (Å−1) | 0.650 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.054, 0.147, 1.05 |
No. of reflections | 17030 |
No. of parameters | 897 |
No. of restraints | 176 |
H-atom treatment | H-atom parameters constrained |
w = 1/[σ2(Fo2) + (0.0689P)2 + 10.728P] where P = (Fo2 + 2Fc2)/3 | |
Δρmax, Δρmin (e Å−3) | 2.21, −1.50 |
Computer programs: APEX2 (Bruker, 2009), SAINT (Bruker, 2009), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2010).
Acknowledgements
The author thanks Dr Kong Mun Lo for providing the crystal, and the Ministry of Higher Education of Malaysia (grant No. UM.C/HIR/MOHE/SC/12) for supporting this study.
References
Barbour, L. J. (2001). J. Supramol. Chem. 1, 189–191. CrossRef CAS Google Scholar
Bruker (2009). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Fun, H.-K., Kia, R., Kargar, H. & Jamshidvand, A. (2009). Acta Cryst. E65, o722–o723. Web of Science CSD CrossRef IUCr Journals Google Scholar
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Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925. Web of Science CrossRef CAS IUCr Journals Google Scholar
This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
Schiff bases derived from the condensation of salicylaldehyde-type of carbonyl compounds with ethylidenediamine-type of amines commonly N,N',O,O'-chelate to metal atoms. The crystal structure of the parent Schiff base in the two polymorphic forms (Fun et al., 2009; Jia, 2009) shows a splayed out conformation so that the deprotonated ligand has to wrap around the larger cadmium atom.
In the present study, the attempt to synthesize the cadmium derivative of the Schiff base required the use of sodium acetate; this reagent was, however, incorporated into the crystal structure along with an ethanol of crystallization (Scheme I). In tetranuclear Na2[Cd(CH3CO2)(C21H24N2O4)]2.0.67C2H5OH, the doubly-deprotonated Schiff-base ligand N,N',O,O'-chelates to cadmium, which is also O,O'-chelated by the acetate ion. Two Cd—(C21H24N2O4) units are connected to two Na atoms; the Cd and Na atoms show octahedral coordination. The asymmetric unit consists of half a tetranculear Na2[Cd(CH3CO2)(C21H24N2O4)]2 (lying on an inversion center) (Fig. 1) and a full tetranuclear molecule (lying on a general position) (Fig. 2) along with a solvent molecule. This large structure is disordered in several parts.