supplementary materials


xu5642 scheme

Acta Cryst. (2012). E68, m1548-m1549    [ doi:10.1107/S1600536812047356 ]

Di-[mu]3-acetato-bis{[mu]-6,6'-diethoxy-2,2'-[propane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}dicadmiumdisodium ethanol 0.67-solvate

S. W. Ng

Abstract top

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 asymmetric unit 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.

Comment top

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.

Related literature top

For the synthesis and structure of the Schiff base ligand, see: Fun et al. (2009); Jia (2009).

Experimental top

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.

Refinement top

Carbon-bound H-atoms were placed in calculated positions (C—H 0.95 to 0.99 Å) and were included in the refinement 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 asymmetric unit 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 refinement 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.

Computing details top

Data collection: APEX2 (Bruker, 2009); cell refinement: 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).

Figures top
[Figure 1] Fig. 1. Thermal ellipsoid plot (Barbour, 2001) of [CdNa(CH3CO2)(C21H24N2O4)]2.0.67C2H5OH molecule that lies on a center-of-inversiongeneral position at the 70% probability level; hydrogen atoms are drawn as spheres of arbitrary radius. The disorder component and solvent molecule are not shown.
[Figure 2] Fig. 2. Thermal ellipsoid plot (Barbour, 2001) of [CdNa(CH3CO2)(C21H24N2O4)]2.0.67C2H5OH molecule that lies on a general position at the 70% probability level; hydrogen atoms are drawn as spheres of arbitrary radius. The disorder component and the solvent molecule are not shown.
Di-µ3-acetato-bis{µ-6,6'-diethoxy-2,2'-[propane-1,2- diylbis(nitrilomethanylylidene)]diphenolato}dicadmiumdisodium ethanol 0.67-solvate top
Crystal data top
[Cd2Na2(C2H3O2)2(C21H24N2O4)2]·0.67C2H6OZ = 3
Mr = 1156.42F(000) = 1768
Triclinic, P1Dx = 1.546 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 13.3568 (8) ÅCell parameters from 9846 reflections
b = 15.0271 (9) Åθ = 2.3–28.3°
c = 20.7493 (13) ŵ = 0.94 mm1
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
Data collection top
Bruker SMART APEX
diffractometer
17030 independent reflections
Radiation source: fine-focus sealed tube14709 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
ω scansθmax = 27.5°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1717
Tmin = 0.872, Tmax = 0.912k = 1919
35751 measured reflectionsl = 2626
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.054Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.147H-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 parametersΔρmax = 2.21 e Å3
176 restraintsΔρmin = 1.50 e Å3
Crystal data top
[Cd2Na2(C2H3O2)2(C21H24N2O4)2]·0.67C2H6Oγ = 89.253 (2)°
Mr = 1156.42V = 3725.4 (4) Å3
Triclinic, P1Z = 3
a = 13.3568 (8) ÅMo Kα radiation
b = 15.0271 (9) ŵ = 0.94 mm1
c = 20.7493 (13) ÅT = 100 K
α = 71.359 (2)°0.15 × 0.10 × 0.10 mm
β = 71.551 (2)°
Data collection top
Bruker SMART APEX
diffractometer
17030 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
14709 reflections with I > 2σ(I)
Tmin = 0.872, Tmax = 0.912Rint = 0.017
35751 measured reflectionsθmax = 27.5°
Refinement top
R[F2 > 2σ(F2)] = 0.054 w = 1/[σ2(Fo2) + (0.0689P)2 + 10.728P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.147Δρmax = 2.21 e Å3
S = 1.05Δρmin = 1.50 e Å3
17030 reflectionsAbsolute structure: ?
897 parametersFlack parameter: ?
176 restraintsRogers parameter: ?
H-atom parameters constrained
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cd11.03035 (3)0.38345 (2)0.396852 (17)0.03411 (9)
Cd20.06583 (3)0.98869 (2)0.746595 (16)0.03469 (9)
Cd30.18049 (3)0.78325 (2)0.958660 (19)0.04274 (10)
Na10.86760 (12)0.48273 (12)0.52155 (9)0.0318 (3)
Na20.17651 (15)0.93330 (13)0.78200 (10)0.0415 (4)
Na30.04807 (17)0.81139 (12)0.90295 (9)0.0429 (4)
O10.7212 (3)0.3595 (2)0.59619 (18)0.0459 (8)
O20.8772 (2)0.3497 (2)0.48667 (17)0.0341 (6)
O31.1635 (2)0.3880 (2)0.43970 (16)0.0338 (6)
O41.2798 (2)0.4262 (2)0.50874 (17)0.0355 (6)
O51.0114 (2)0.5363 (2)0.41665 (17)0.0344 (6)
O61.0231 (4)0.5266 (3)0.3113 (2)0.0601 (10)
O70.2998 (3)0.9376 (2)0.6632 (2)0.0473 (8)
O80.1020 (2)0.9709 (2)0.68944 (15)0.0363 (7)
O90.1400 (3)0.8480 (2)0.82239 (17)0.0410 (7)
O100.1663 (4)0.6828 (3)0.9197 (2)0.0723 (13)
O110.0123 (3)0.9683 (2)0.84160 (16)0.0380 (7)
O120.0668 (4)1.0948 (2)0.8062 (2)0.0562 (10)
O130.2671 (9)1.0830 (8)0.7738 (7)0.045 (2)0.50
O140.2510 (3)0.9186 (2)0.8728 (2)0.0469 (8)
O150.0078 (3)0.7742 (2)1.00104 (17)0.0440 (8)
O160.1847 (3)0.8139 (3)1.01538 (18)0.0508 (9)
O170.2258 (4)0.6807 (3)0.8973 (2)0.0655 (12)
O180.1229 (3)0.7726 (2)0.8461 (2)0.0536 (9)
O190.3700 (3)0.5538 (3)0.9191 (2)0.0647 (11)
H190.33840.60200.92160.097*
N10.9465 (5)0.2741 (5)0.3691 (3)0.0831 (18)
N21.1589 (6)0.3265 (5)0.3226 (4)0.091 (2)
N30.0542 (4)1.0849 (4)0.6337 (3)0.0657 (14)
N40.2346 (4)0.9964 (5)0.7381 (3)0.0795 (17)
N50.3211 (5)0.8133 (4)0.9938 (3)0.0805 (17)
N60.1538 (4)0.6793 (4)1.0724 (3)0.0692 (14)
C10.6937 (6)0.3894 (5)0.7061 (3)0.0687 (18)
H1A0.64060.38690.75200.103*
H1B0.72500.45460.67900.103*
H1C0.74940.34920.71550.103*
C20.6421 (4)0.3551 (4)0.6633 (3)0.0609 (15)
H2A0.61000.28930.69040.073*
H2B0.58520.39490.65400.073*
C30.6979 (2)0.3133 (2)0.55485 (17)0.0455 (12)
C40.5973 (2)0.2725 (3)0.56842 (19)0.0617 (16)
H40.53940.27760.60750.074*
C50.5815 (2)0.2242 (3)0.5249 (2)0.082 (3)
H50.51270.19630.53410.098*
C60.6662 (3)0.2168 (2)0.4677 (2)0.0669 (19)
H60.65540.18380.43800.080*
C70.7668 (3)0.2576 (2)0.45416 (17)0.0549 (15)
C80.7827 (2)0.3059 (2)0.49772 (17)0.0394 (10)
C90.8499 (6)0.2395 (5)0.3953 (4)0.0722 (19)
H90.82970.19780.37450.087*
C101.0236 (11)0.2489 (11)0.3104 (7)0.097 (4)0.50
H100.98820.23300.27910.116*0.50
C111.0697 (13)0.1638 (9)0.3495 (7)0.083 (3)0.50
H11A1.01280.11290.37950.125*0.50
H11B1.10320.18130.38010.125*0.50
H11C1.12270.14230.31420.125*0.50
C121.1181 (16)0.3192 (11)0.2667 (7)0.099 (4)0.50
H12A1.17050.29600.23140.118*0.50
H12B1.09760.38050.24100.118*0.50
C131.2576 (6)0.3187 (6)0.3159 (4)0.078 (2)
H131.29750.29240.28090.094*
C141.3118 (2)0.3462 (2)0.35648 (16)0.0472 (11)
C151.4201 (3)0.3379 (3)0.33336 (16)0.0584 (15)
H151.45070.31740.29320.070*
C161.48359 (18)0.3595 (3)0.3690 (2)0.0641 (17)
H161.55760.35380.35330.077*
C171.4388 (2)0.3895 (3)0.42785 (19)0.0514 (13)
H171.48220.40430.45220.062*
C181.3305 (2)0.3978 (2)0.45097 (14)0.0375 (9)
C191.26703 (17)0.3762 (2)0.41529 (16)0.0359 (9)
C201.3438 (4)0.4527 (4)0.5448 (3)0.0440 (11)
H20A1.39420.50820.51140.053*
H20B1.38490.40010.56140.053*
C211.2722 (4)0.4760 (3)0.6078 (3)0.0433 (11)
H21A1.31480.49380.63340.065*
H21B1.22240.42080.64050.065*
H21C1.23260.52880.59080.065*
C221.0135 (4)0.5736 (3)0.3523 (3)0.0459 (11)
C231.0023 (7)0.6783 (4)0.3259 (5)0.091 (3)
H23A0.94760.69470.36350.136*
H23B0.98190.69390.28250.136*
H23C1.07010.71390.31470.136*
C240.4195 (6)0.8563 (6)0.7188 (4)0.076 (2)
H24A0.49440.84760.71270.115*
H24B0.38120.79610.72770.115*
H24C0.38880.87860.75970.115*
C250.4107 (4)0.9272 (4)0.6522 (3)0.0546 (13)
H25A0.44920.98830.64260.065*
H25B0.44200.90550.61030.065*
C260.2737 (2)1.0011 (2)0.60811 (16)0.0414 (10)
C270.34796 (19)1.0500 (3)0.54160 (18)0.0565 (14)
H270.42031.03780.53170.068*
C280.3164 (2)1.1166 (3)0.48959 (14)0.0633 (16)
H280.36711.15010.44410.076*
C290.2106 (3)1.1344 (2)0.50408 (15)0.0577 (14)
H290.18901.18000.46850.069*
C300.13632 (19)1.0855 (2)0.57058 (16)0.0451 (11)
C310.1679 (2)1.0189 (2)0.62260 (12)0.0371 (9)
C320.0296 (5)1.1133 (5)0.5777 (3)0.0631 (17)
H320.02071.15780.53600.076*
C330.1533 (7)1.1080 (10)0.6185 (6)0.065 (3)0.50
H330.14531.17600.58820.078*0.50
C340.1884 (13)1.0513 (12)0.5831 (7)0.083 (3)0.50
H34A0.13561.06100.53560.124*0.50
H34B0.25651.07000.57740.124*0.50
H34C0.19680.98440.61250.124*0.50
C350.2351 (11)1.0942 (8)0.6901 (5)0.077 (3)0.50
H35A0.30591.10350.68480.093*0.50
H35B0.21871.14060.71110.093*0.50
C360.3148 (5)0.9325 (6)0.7721 (4)0.078 (2)
H360.37710.94710.75970.094*
C370.3215 (3)0.8418 (3)0.8264 (2)0.0639 (17)
C380.4208 (3)0.7908 (4)0.8566 (3)0.099 (3)
H380.47820.81640.84140.118*
C390.4360 (3)0.7023 (4)0.9089 (3)0.121 (4)
H390.50390.66740.92950.145*
C400.3520 (4)0.6649 (3)0.9311 (3)0.104 (3)
H400.36240.60440.96680.125*
C410.2528 (3)0.7159 (3)0.9009 (2)0.073 (2)
C420.2375 (2)0.8044 (3)0.8486 (2)0.0511 (13)
C430.1590 (10)0.5889 (8)0.9701 (8)0.062 (3)0.50
H43A0.19480.54080.95940.074*0.50
H43B0.20050.58701.01950.074*0.50
C440.0521 (12)0.5591 (14)0.9709 (11)0.086 (3)0.50
H44A0.06020.49571.00600.129*0.50
H44B0.01640.60350.98430.129*0.50
H44C0.00970.55860.92290.129*0.50
C450.0190 (5)1.0469 (3)0.8456 (3)0.0468 (12)
C460.0037 (7)1.0817 (5)0.9010 (4)0.075 (2)
H46A0.07481.06720.90270.112*
H46B0.04901.05030.94850.112*
H46C0.00001.15010.88770.112*
C470.2941 (9)1.2067 (8)0.6528 (5)0.0560 (19)0.50
H47A0.26451.26370.63040.084*0.50
H47B0.29031.15960.62990.084*0.50
H47C0.36831.22240.64660.084*0.50
C480.2323 (8)1.1678 (6)0.7310 (5)0.0451 (16)0.50
H48A0.23361.21780.75230.054*0.50
H48B0.15761.15330.73590.054*0.50
C490.3490 (3)1.0626 (3)0.80267 (18)0.0534 (13)
C500.4344 (4)1.1281 (3)0.7844 (2)0.088 (3)
H500.44481.18540.74530.105*
C510.5045 (3)1.1098 (4)0.8232 (2)0.116 (4)
H510.56291.15460.81070.139*
C520.4893 (3)1.0260 (4)0.8803 (2)0.087 (3)
H520.53721.01350.90680.104*
C530.4038 (3)0.9605 (3)0.89861 (19)0.0570 (14)
C540.3337 (2)0.9787 (2)0.85979 (19)0.0443 (11)
C550.3941 (5)0.8812 (6)0.9618 (4)0.079 (2)
H550.44880.87900.98220.095*
C560.3205 (16)0.7377 (10)1.0596 (7)0.100 (3)0.50
H560.39440.72671.05990.120*0.50
C570.2597 (15)0.7712 (12)1.1210 (10)0.083 (3)0.50
H57A0.29620.83011.11670.124*0.50
H57B0.25540.72311.16700.124*0.50
H57C0.18790.78221.11930.124*0.50
C580.2585 (9)0.6476 (11)1.0745 (9)0.070 (4)0.50
H58A0.29030.61851.03700.084*0.50
H58B0.25310.60201.12230.084*0.50
C590.0675 (5)0.6449 (4)1.1228 (3)0.0581 (15)
H590.07310.60421.16690.070*
C600.0402 (2)0.6607 (2)1.12096 (17)0.0475 (12)
C610.1212 (3)0.6108 (2)1.18367 (14)0.0569 (15)
H610.10480.56551.22200.068*
C620.2261 (3)0.6271 (2)1.19033 (14)0.0595 (16)
H620.28140.59291.23320.071*
C630.2500 (2)0.6933 (3)1.13429 (18)0.0582 (14)
H630.32170.70441.13880.070*
C640.1691 (3)0.7432 (2)1.07158 (14)0.0455 (11)
C650.0642 (2)0.7270 (2)1.06491 (13)0.0425 (11)
C660.2863 (5)0.8479 (4)1.0249 (3)0.0549 (13)
H66A0.31350.85781.07210.066*
H66B0.33680.80141.02360.066*
C670.2755 (5)0.9387 (4)0.9656 (3)0.0586 (14)
H67A0.34510.96300.97080.088*
H67B0.24810.92830.91910.088*
H67C0.22640.98460.96780.088*
C680.1780 (6)0.7045 (4)0.8514 (3)0.0600 (16)
C690.1894 (8)0.6469 (6)0.8019 (4)0.095 (3)
H69A0.17200.68390.75920.142*
H69B0.14100.58900.82740.142*
H69C0.26260.63070.78720.142*
C700.4124 (13)0.5377 (12)0.8513 (6)0.080 (3)0.50
H70A0.44260.59770.81150.097*0.50
H70B0.35700.50720.84090.097*0.50
C710.4968 (16)0.4739 (15)0.8615 (13)0.104 (5)0.50
H71A0.53140.46010.81690.156*0.50
H71B0.46500.41490.90080.156*0.50
H71C0.54940.50470.87330.156*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
H10B0.98200.20030.29950.116*0.50
H10C1.03120.16200.36350.116*0.50
C11'1.1161 (12)0.2803 (10)0.2833 (8)0.083 (3)0.50
H11'1.16990.24600.25710.100*0.50
C12'1.0774 (15)0.3605 (10)0.2315 (8)0.099 (4)0.50
H12C1.13830.40460.19650.148*0.50
H12D1.02750.39400.25910.148*0.50
H12E1.04200.33380.20610.148*0.50
C33'0.1538 (7)1.1340 (8)0.6426 (7)0.065 (3)0.50
H33B0.15291.18030.59610.078*0.50
H33C0.16211.16720.67800.078*0.50
C34'0.2418 (11)1.0565 (9)0.6694 (5)0.083 (3)0.50
H34'0.31091.08480.67870.099*0.50
C35'0.2249 (12)1.0239 (11)0.6053 (8)0.077 (3)0.50
H35C0.27930.97260.61750.116*0.50
H35D0.15461.00130.59260.116*0.50
H35E0.23001.07670.56440.116*0.50
C56'0.3217 (17)0.7587 (12)1.0664 (6)0.100 (3)0.50
H56'0.39540.74271.06390.120*0.50
C43'0.2037 (10)0.5897 (7)0.9698 (8)0.062 (3)0.50
H43C0.24300.55270.95210.074*0.50
H43D0.24790.59021.01800.074*0.50
C44'0.1002 (12)0.5566 (14)0.9692 (12)0.086 (3)0.50
H44D0.10990.49171.00250.129*0.50
H44E0.06250.59740.98430.129*0.50
H44F0.05880.55830.92040.129*0.50
C47'0.1999 (8)1.1895 (8)0.6973 (7)0.0560 (19)0.50
H47D0.20831.25210.66090.084*0.50
H47E0.14241.18720.74130.084*0.50
H47F0.18261.14140.67890.084*0.50
C48'0.3016 (8)1.1711 (6)0.7139 (5)0.0451 (16)0.50
H48C0.36211.17980.66920.054*0.50
H48D0.31591.21400.73820.054*0.50
C57'0.2763 (18)0.7969 (14)1.1273 (12)0.100 (3)0.50
H57D0.31520.85771.11610.150*0.50
H57E0.28280.75231.17170.150*0.50
H57F0.20130.80541.13370.150*0.50
C58'0.2512 (11)0.6699 (11)1.0909 (11)0.083 (3)0.50
H58C0.29220.62461.07000.099*0.50
H58D0.23160.64221.14390.099*0.50
C70'0.4573 (10)0.5599 (12)0.8546 (7)0.080 (3)0.50
H70C0.49370.62470.83270.097*0.50
H70D0.42950.54690.81930.097*0.50
C71'0.5348 (16)0.4910 (15)0.8714 (13)0.104 (5)0.50
H71D0.59280.49630.82690.156*0.50
H71E0.49890.42690.89260.156*0.50
H71F0.56340.50480.90560.156*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.04321 (18)0.03671 (17)0.03397 (16)0.00355 (13)0.01944 (13)0.02036 (13)
Cd20.03925 (17)0.03878 (17)0.02801 (15)0.00378 (13)0.01704 (13)0.00780 (12)
Cd30.0615 (2)0.03331 (17)0.04287 (19)0.01652 (15)0.03101 (17)0.01193 (14)
Na10.0275 (8)0.0355 (8)0.0398 (9)0.0010 (6)0.0123 (7)0.0210 (7)
Na20.0511 (11)0.0358 (9)0.0397 (9)0.0089 (8)0.0246 (8)0.0058 (7)
Na30.0635 (12)0.0334 (9)0.0298 (9)0.0043 (8)0.0205 (8)0.0029 (7)
O10.0356 (17)0.0483 (19)0.0443 (18)0.0107 (14)0.0079 (14)0.0074 (15)
O20.0344 (15)0.0329 (15)0.0447 (17)0.0042 (12)0.0224 (13)0.0160 (13)
O30.0298 (14)0.0446 (17)0.0361 (15)0.0092 (12)0.0116 (12)0.0248 (13)
O40.0273 (14)0.0431 (17)0.0412 (16)0.0036 (12)0.0149 (12)0.0173 (14)
O50.0306 (15)0.0360 (15)0.0432 (17)0.0010 (12)0.0138 (13)0.0205 (13)
O60.086 (3)0.059 (2)0.0393 (19)0.011 (2)0.030 (2)0.0132 (18)
O70.0414 (18)0.0452 (19)0.053 (2)0.0094 (15)0.0158 (16)0.0131 (16)
O80.0407 (16)0.0369 (16)0.0271 (14)0.0022 (13)0.0124 (12)0.0035 (12)
O90.0492 (19)0.0413 (17)0.0335 (16)0.0083 (14)0.0129 (14)0.0138 (13)
O100.089 (3)0.0356 (19)0.066 (3)0.009 (2)0.002 (2)0.0081 (19)
O110.0550 (19)0.0307 (15)0.0338 (15)0.0039 (13)0.0225 (14)0.0103 (12)
O120.091 (3)0.0356 (18)0.054 (2)0.0202 (18)0.038 (2)0.0166 (16)
O130.057 (3)0.036 (2)0.039 (4)0.017 (2)0.008 (3)0.015 (2)
O140.056 (2)0.0351 (17)0.057 (2)0.0094 (15)0.0331 (18)0.0104 (15)
O150.065 (2)0.0385 (17)0.0294 (15)0.0123 (15)0.0224 (15)0.0064 (13)
O160.064 (2)0.052 (2)0.0366 (17)0.0135 (17)0.0212 (16)0.0095 (15)
O170.113 (4)0.040 (2)0.051 (2)0.033 (2)0.036 (2)0.0188 (17)
O180.075 (3)0.0345 (17)0.0440 (19)0.0109 (17)0.0174 (18)0.0063 (15)
O190.060 (2)0.054 (2)0.063 (3)0.0015 (19)0.002 (2)0.014 (2)
N10.096 (4)0.093 (3)0.086 (3)0.014 (3)0.027 (3)0.066 (3)
N20.098 (4)0.128 (4)0.087 (3)0.018 (3)0.034 (3)0.083 (3)
N30.046 (2)0.074 (3)0.059 (3)0.008 (2)0.025 (2)0.009 (2)
N40.051 (3)0.100 (4)0.066 (3)0.009 (2)0.024 (2)0.007 (3)
N50.068 (3)0.084 (3)0.083 (3)0.012 (3)0.049 (3)0.004 (3)
N60.071 (3)0.068 (3)0.064 (3)0.016 (2)0.038 (2)0.001 (2)
C10.082 (4)0.059 (4)0.041 (3)0.001 (3)0.005 (3)0.009 (3)
C20.043 (3)0.059 (3)0.055 (3)0.001 (2)0.001 (2)0.001 (3)
C30.039 (2)0.034 (2)0.059 (3)0.0055 (19)0.027 (2)0.002 (2)
C40.044 (3)0.047 (3)0.085 (4)0.010 (2)0.035 (3)0.003 (3)
C50.069 (4)0.052 (3)0.132 (7)0.018 (3)0.074 (5)0.001 (4)
C60.075 (4)0.045 (3)0.105 (5)0.004 (3)0.066 (4)0.021 (3)
C70.069 (4)0.034 (2)0.079 (4)0.005 (2)0.054 (3)0.012 (2)
C80.044 (2)0.0239 (19)0.056 (3)0.0022 (17)0.035 (2)0.0026 (18)
C90.091 (5)0.066 (4)0.097 (5)0.001 (3)0.056 (4)0.051 (4)
C100.125 (6)0.093 (6)0.093 (5)0.013 (4)0.024 (4)0.069 (5)
C110.096 (5)0.101 (5)0.082 (5)0.017 (4)0.034 (4)0.066 (4)
C120.122 (6)0.102 (6)0.088 (6)0.012 (4)0.038 (4)0.049 (4)
C130.067 (4)0.120 (6)0.071 (4)0.026 (4)0.012 (3)0.073 (5)
C140.048 (3)0.044 (3)0.042 (3)0.005 (2)0.001 (2)0.018 (2)
C150.059 (3)0.049 (3)0.050 (3)0.014 (3)0.009 (3)0.019 (2)
C160.036 (3)0.061 (3)0.072 (4)0.012 (2)0.007 (3)0.016 (3)
C170.028 (2)0.051 (3)0.068 (3)0.005 (2)0.009 (2)0.016 (3)
C180.032 (2)0.033 (2)0.042 (2)0.0047 (17)0.0070 (18)0.0095 (18)
C190.037 (2)0.031 (2)0.034 (2)0.0047 (17)0.0047 (18)0.0112 (17)
C200.038 (2)0.046 (3)0.055 (3)0.004 (2)0.029 (2)0.012 (2)
C210.052 (3)0.041 (2)0.043 (3)0.000 (2)0.028 (2)0.010 (2)
C220.045 (3)0.037 (2)0.051 (3)0.003 (2)0.018 (2)0.006 (2)
C230.090 (5)0.040 (3)0.114 (6)0.012 (3)0.025 (5)0.004 (4)
C240.071 (4)0.093 (5)0.082 (5)0.052 (4)0.034 (4)0.045 (4)
C250.042 (3)0.058 (3)0.071 (4)0.012 (2)0.020 (3)0.030 (3)
C260.048 (3)0.031 (2)0.041 (2)0.0031 (19)0.014 (2)0.0087 (19)
C270.045 (3)0.053 (3)0.058 (3)0.004 (2)0.005 (2)0.014 (3)
C280.061 (4)0.062 (4)0.044 (3)0.014 (3)0.003 (3)0.002 (3)
C290.063 (3)0.054 (3)0.040 (3)0.012 (3)0.016 (2)0.006 (2)
C300.049 (3)0.049 (3)0.033 (2)0.008 (2)0.018 (2)0.004 (2)
C310.045 (2)0.031 (2)0.035 (2)0.0076 (18)0.0162 (19)0.0074 (17)
C320.053 (3)0.076 (4)0.042 (3)0.002 (3)0.026 (2)0.014 (3)
C330.058 (3)0.074 (5)0.059 (5)0.005 (3)0.033 (3)0.003 (3)
C340.076 (5)0.096 (5)0.074 (5)0.004 (4)0.036 (4)0.013 (4)
C350.071 (5)0.091 (5)0.072 (4)0.012 (4)0.037 (4)0.016 (4)
C360.035 (3)0.137 (7)0.057 (4)0.004 (3)0.012 (3)0.027 (4)
C370.046 (3)0.088 (5)0.059 (4)0.014 (3)0.002 (3)0.039 (3)
C380.047 (4)0.113 (7)0.128 (7)0.013 (4)0.000 (4)0.058 (6)
C390.070 (5)0.098 (7)0.160 (10)0.046 (5)0.018 (6)0.052 (7)
C400.077 (5)0.065 (5)0.129 (8)0.027 (4)0.023 (5)0.033 (5)
C410.072 (4)0.053 (3)0.075 (4)0.025 (3)0.015 (3)0.033 (3)
C420.051 (3)0.055 (3)0.046 (3)0.009 (2)0.001 (2)0.032 (2)
C430.053 (5)0.050 (3)0.066 (4)0.006 (4)0.008 (4)0.008 (3)
C440.092 (6)0.072 (4)0.087 (5)0.004 (5)0.027 (4)0.017 (4)
C450.068 (3)0.039 (2)0.040 (2)0.003 (2)0.023 (2)0.016 (2)
C460.118 (6)0.065 (4)0.071 (4)0.011 (4)0.052 (4)0.042 (3)
C470.060 (4)0.044 (3)0.066 (4)0.001 (3)0.033 (3)0.009 (3)
C480.044 (3)0.043 (3)0.044 (3)0.001 (3)0.011 (3)0.012 (3)
C490.058 (3)0.057 (3)0.040 (3)0.000 (3)0.005 (2)0.020 (2)
C500.098 (6)0.095 (5)0.047 (3)0.044 (5)0.009 (4)0.004 (3)
C510.093 (6)0.169 (10)0.054 (4)0.079 (6)0.003 (4)0.013 (5)
C520.043 (3)0.148 (8)0.067 (4)0.014 (4)0.015 (3)0.034 (5)
C530.036 (3)0.078 (4)0.057 (3)0.008 (3)0.016 (2)0.022 (3)
C540.038 (2)0.051 (3)0.049 (3)0.014 (2)0.013 (2)0.025 (2)
C550.048 (3)0.102 (6)0.084 (5)0.003 (3)0.040 (3)0.007 (4)
C560.100 (4)0.109 (5)0.096 (5)0.015 (4)0.058 (4)0.016 (4)
C570.082 (5)0.087 (5)0.080 (5)0.017 (4)0.050 (4)0.005 (4)
C580.076 (6)0.072 (6)0.065 (6)0.016 (4)0.032 (4)0.018 (4)
C590.087 (4)0.052 (3)0.040 (3)0.019 (3)0.038 (3)0.006 (2)
C600.083 (4)0.033 (2)0.036 (2)0.006 (2)0.030 (2)0.0123 (19)
C610.102 (5)0.037 (3)0.033 (2)0.004 (3)0.026 (3)0.009 (2)
C620.095 (5)0.043 (3)0.030 (2)0.006 (3)0.012 (3)0.008 (2)
C630.074 (4)0.056 (3)0.044 (3)0.000 (3)0.019 (3)0.015 (2)
C640.070 (3)0.038 (2)0.031 (2)0.003 (2)0.021 (2)0.0108 (19)
C650.073 (3)0.028 (2)0.035 (2)0.007 (2)0.027 (2)0.0130 (18)
C660.058 (3)0.065 (3)0.047 (3)0.014 (3)0.020 (3)0.023 (3)
C670.070 (4)0.067 (4)0.051 (3)0.027 (3)0.029 (3)0.028 (3)
C680.102 (5)0.032 (2)0.043 (3)0.015 (3)0.021 (3)0.011 (2)
C690.164 (9)0.069 (4)0.068 (4)0.034 (5)0.046 (5)0.039 (4)
C700.084 (6)0.082 (5)0.071 (4)0.012 (4)0.016 (4)0.030 (4)
C710.102 (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)
Geometric parameters (Å, º) top
Cd1—O22.219 (3)C26—C271.3900
Cd1—O32.236 (3)C26—C311.3900
Cd1—N22.277 (6)C27—C281.3900
Cd1—N12.312 (5)C27—H270.9500
Cd1—O62.335 (4)C28—C291.3900
Cd1—O52.456 (3)C28—H280.9500
Cd2—O92.206 (3)C29—C301.3900
Cd2—O82.237 (3)C29—H290.9500
Cd2—N32.282 (5)C30—C311.3900
Cd2—O122.308 (4)C30—C321.455 (6)
Cd2—N42.315 (5)C32—H320.9500
Cd2—O112.444 (3)C33—C341.454 (9)
Cd3—O152.181 (4)C33—C351.492 (9)
Cd3—O142.206 (3)C33—H331.0000
Cd3—O172.259 (4)C34—H34A0.9800
Cd3—N62.294 (5)C34—H34B0.9800
Cd3—N52.316 (6)C34—H34C0.9800
Na1—O52.313 (3)C35—H35A0.9900
Na1—O3i2.316 (3)C35—H35B0.9900
Na1—O5i2.324 (3)C36—C371.447 (9)
Na1—O22.323 (3)C36—H360.9500
Na1—O12.449 (3)C37—C381.3900
Na1—O4i2.511 (3)C37—C421.3900
Na2—O112.300 (4)C38—C391.3900
Na2—O142.347 (4)C38—H380.9500
Na2—O82.345 (3)C39—C401.3900
Na2—O182.346 (4)C39—H390.9500
Na2—O13'2.405 (12)C40—C411.3900
Na2—O72.475 (4)C40—H400.9500
Na2—O132.499 (12)C41—C421.3900
Na3—O152.288 (3)C43—C441.494 (10)
Na3—O92.301 (4)C43—H43A0.9900
Na3—O112.305 (3)C43—H43B0.9900
Na3—O102.377 (5)C44—H44A0.9800
Na3—O182.376 (5)C44—H44B0.9800
Na3—O162.477 (4)C44—H44C0.9800
O1—C31.367 (4)C45—C461.516 (7)
O1—C21.439 (7)C46—H46A0.9800
O2—C81.350 (3)C46—H46B0.9800
O3—C191.345 (3)C46—H46C0.9800
O3—Na1i2.316 (3)C47—C481.488 (9)
O4—C181.372 (4)C47—H47A0.9800
O4—C201.433 (5)C47—H47B0.9800
O4—Na1i2.511 (3)C47—H47C0.9800
O5—C221.263 (6)C48—H48A0.9900
O5—Na1i2.324 (3)C48—H48B0.9900
O6—C221.247 (7)C49—O13'1.379 (8)
O7—C261.373 (4)C49—C501.3900
O7—C251.441 (6)C49—C541.3900
O8—C311.350 (4)C50—C511.3900
O9—C421.330 (4)C50—H500.9500
O10—C411.370 (7)C51—C521.3900
O10—C43'1.431 (8)C51—H510.9500
O10—C431.487 (9)C52—C531.3900
O11—C451.266 (6)C52—H520.9500
O12—C451.239 (6)C53—C541.3900
O13—C491.393 (8)C53—C551.432 (8)
O13—C481.466 (9)C55—H550.9500
O14—C541.338 (4)C56—C581.488 (10)
O15—C651.340 (4)C56—C571.511 (10)
O16—C641.374 (4)C56—H561.0000
O16—C661.420 (7)C57—H57A0.9800
O17—C681.266 (7)C57—H57B0.9800
O18—C681.249 (7)C57—H57C0.9800
O19—C701.437 (9)C58—H58A0.9900
O19—C70'1.447 (9)C58—H58B0.9900
O19—H190.8399C59—C601.466 (7)
N1—C91.275 (9)C59—H590.9500
N1—C10'1.464 (9)C60—C611.3900
N1—C101.476 (9)C60—C651.3901
N2—C131.289 (9)C61—C621.3900
N2—C121.462 (9)C61—H610.9500
N2—C11'1.463 (9)C62—C631.3900
N3—C321.288 (8)C62—H620.9500
N3—C331.469 (8)C63—C641.3900
N3—C33'1.502 (9)C63—H630.9500
N4—C361.297 (9)C64—C651.3900
N4—C34'1.455 (9)C66—C671.489 (8)
N4—C351.490 (9)C66—H66A0.9900
N5—C551.270 (9)C66—H66B0.9900
N5—C561.470 (9)C67—H67A0.9800
N5—C56'1.470 (9)C67—H67B0.9800
N6—C591.263 (8)C67—H67C0.9800
N6—C58'1.460 (9)C68—C691.513 (8)
N6—C581.480 (9)C69—H69A0.9800
C1—C21.490 (10)C69—H69B0.9800
C1—H1A0.9800C69—H69C0.9800
C1—H1B0.9800C70—C711.493 (10)
C1—H1C0.9800C70—H70A0.9900
C2—H2A0.9900C70—H70B0.9900
C2—H2B0.9900C71—H71A0.9800
C3—C41.3900C71—H71B0.9800
C3—C81.3900C71—H71C0.9800
C4—C51.3900O13'—C48'1.455 (9)
C4—H40.9500C10'—C11'1.481 (10)
C5—C61.3900C10'—H10B0.9900
C5—H50.9500C10'—H10C0.9900
C6—C71.3900C11'—C12'1.542 (10)
C6—H60.9500C11'—H11'1.0000
C7—C81.3900C12'—H12C0.9800
C7—C91.464 (8)C12'—H12D0.9800
C9—H90.9500C12'—H12E0.9800
C10—C121.493 (10)C33'—C34'1.502 (9)
C10—C111.517 (10)C33'—H33B0.9900
C10—H101.0000C33'—H33C0.9900
C11—H11A0.9800C34'—C35'1.510 (9)
C11—H11B0.9800C34'—H34'1.0000
C11—H11C0.9800C35'—H35C0.9800
C12—H12A0.9900C35'—H35D0.9800
C12—H12B0.9900C35'—H35E0.9800
C13—C141.421 (7)C56'—C58'1.491 (10)
C13—H130.9500C56'—C57'1.504 (10)
C14—C151.3900C56'—H56'1.0000
C14—C191.3900C43'—C44'1.461 (10)
C15—C161.3900C43'—H43C0.9900
C15—H150.9500C43'—H43D0.9900
C16—C171.3900C44'—H44D0.9800
C16—H160.9500C44'—H44E0.9800
C17—C181.3900C44'—H44F0.9800
C17—H170.9500C47'—C48'1.505 (9)
C18—C191.3900C47'—H47D0.9800
C20—C211.496 (7)C47'—H47E0.9800
C20—H20A0.9900C47'—H47F0.9800
C20—H20B0.9900C48'—H48C0.9900
C21—H21A0.9800C48'—H48D0.9900
C21—H21B0.9800C57'—H57D0.9800
C21—H21C0.9800C57'—H57E0.9800
C22—C231.514 (8)C57'—H57F0.9800
C23—H23A0.9800C58'—H58C0.9900
C23—H23B0.9800C58'—H58D0.9900
C23—H23C0.9800C70'—C71'1.495 (10)
C24—C251.489 (9)C70'—H70C0.9900
C24—H24A0.9800C70'—H70D0.9900
C24—H24B0.9800C71'—H71D0.9800
C24—H24C0.9800C71'—H71E0.9800
C25—H25A0.9900C71'—H71F0.9800
C25—H25B0.9900
O2—Cd1—O3109.54 (10)H25A—C25—H25B108.5
O2—Cd1—N2145.9 (2)O7—C26—C27123.2 (2)
O3—Cd1—N279.30 (16)O7—C26—C31116.7 (3)
O2—Cd1—N179.55 (16)C27—C26—C31120.0
O3—Cd1—N1136.9 (2)C26—C27—C28120.0
N2—Cd1—N172.9 (2)C26—C27—H27120.0
O2—Cd1—O6107.98 (14)C28—C27—H27120.0
O3—Cd1—O6112.62 (14)C29—C28—C27120.0
N2—Cd1—O697.7 (2)C29—C28—H28120.0
N1—Cd1—O6103.4 (2)C27—C28—H28120.0
O2—Cd1—O580.03 (10)C28—C29—C30120.0
O3—Cd1—O580.08 (10)C28—C29—H29120.0
N2—Cd1—O5133.9 (2)C30—C29—H29120.0
N1—Cd1—O5142.31 (19)C29—C30—C31120.0
O6—Cd1—O554.44 (12)C29—C30—C32113.3 (3)
O9—Cd2—O8106.76 (12)C31—C30—C32126.7 (3)
O9—Cd2—N3138.91 (17)O8—C31—C30123.9 (2)
O8—Cd2—N381.96 (14)O8—C31—C26116.1 (2)
O9—Cd2—O12111.44 (13)C30—C31—C26120.0
O8—Cd2—O12109.27 (14)N3—C32—C30127.8 (4)
N3—Cd2—O12102.56 (19)N3—C32—H32116.1
O9—Cd2—N480.07 (17)C30—C32—H32116.1
O8—Cd2—N4143.63 (18)C34—C33—N3115.7 (11)
N3—Cd2—N471.44 (17)C34—C33—C35109.2 (8)
O12—Cd2—N4100.6 (2)N3—C33—C35105.2 (9)
O9—Cd2—O1178.18 (11)C34—C33—H33108.8
O8—Cd2—O1179.22 (11)N3—C33—H33108.8
N3—Cd2—O11142.30 (16)C35—C33—H33108.8
O12—Cd2—O1154.89 (11)C33—C34—H34A109.5
N4—Cd2—O11136.42 (17)C33—C34—H34B109.5
O15—Cd3—O14112.82 (12)H34A—C34—H34B109.5
O15—Cd3—O17108.23 (16)C33—C34—H34C109.5
O14—Cd3—O17101.21 (15)H34A—C34—H34C109.5
O15—Cd3—N680.88 (15)H34B—C34—H34C109.5
O14—Cd3—N6150.75 (18)C33—C35—N4108.2 (9)
O17—Cd3—N698.34 (19)C33—C35—H35A110.1
O15—Cd3—N5136.80 (19)N4—C35—H35A110.1
O14—Cd3—N580.76 (16)C33—C35—H35B110.1
O17—Cd3—N5108.8 (2)N4—C35—H35B110.1
N6—Cd3—N572.4 (2)H35A—C35—H35B108.4
O5—Na1—O3i104.14 (12)N4—C36—C37128.4 (6)
O5—Na1—O5i86.92 (12)N4—C36—H36115.8
O3i—Na1—O5i81.32 (11)C37—C36—H36115.8
O5—Na1—O281.02 (11)C38—C37—C42120.0
O3i—Na1—O2173.24 (12)C38—C37—C36115.1 (4)
O5i—Na1—O2103.52 (12)C42—C37—C36124.9 (4)
O5—Na1—O1146.28 (13)C39—C38—C37120.0
O3i—Na1—O1108.46 (13)C39—C38—H38120.0
O5i—Na1—O1106.10 (13)C37—C38—H38120.0
O2—Na1—O165.85 (12)C38—C39—C40120.0
O5—Na1—O4i104.33 (12)C38—C39—H39120.0
O3i—Na1—O4i65.00 (11)C40—C39—H39120.0
O5i—Na1—O4i146.09 (12)C41—C40—C39120.0
O2—Na1—O4i109.74 (11)C41—C40—H40120.0
O1—Na1—O4i82.26 (12)C39—C40—H40120.0
O11—Na2—O1496.85 (14)O10—C41—C40123.1 (3)
O11—Na2—O880.10 (12)O10—C41—C42116.9 (3)
O14—Na2—O8171.82 (14)C40—C41—C42120.0
O11—Na2—O1889.21 (14)O9—C42—C41116.0 (3)
O14—Na2—O1882.25 (14)O9—C42—C37124.0 (3)
O8—Na2—O18105.19 (14)C41—C42—C37120.0
O11—Na2—O13'100.4 (3)O10—C43—C44119.0 (11)
O14—Na2—O13'67.1 (2)O10—C43—H43A107.6
O8—Na2—O13'105.8 (2)C44—C43—H43A107.6
O18—Na2—O13'148.7 (2)O10—C43—H43B107.6
O11—Na2—O7144.82 (13)C44—C43—H43B107.6
O14—Na2—O7116.68 (15)H43A—C43—H43B107.0
O8—Na2—O765.21 (12)C43—C44—H44A109.5
O18—Na2—O7104.81 (14)C43—C44—H44B109.5
O13'—Na2—O784.3 (4)H44A—C44—H44B109.5
O11—Na2—O1392.8 (3)C43—C44—H44C109.5
O14—Na2—O1365.4 (2)H44A—C44—H44C109.5
O8—Na2—O13107.0 (2)H44B—C44—H44C109.5
O18—Na2—O13147.6 (2)O12—C45—O11122.3 (4)
O13'—Na2—O137.9 (6)O12—C45—C46120.0 (5)
O7—Na2—O1391.9 (3)O11—C45—C46117.7 (5)
O15—Na3—O9167.48 (16)C45—C46—H46A109.5
O15—Na3—O11104.39 (14)C45—C46—H46B109.5
O9—Na3—O1179.27 (12)H46A—C46—H46B109.5
O15—Na3—O10107.70 (16)C45—C46—H46C109.5
O9—Na3—O1067.33 (15)H46A—C46—H46C109.5
O11—Na3—O10146.47 (17)H46B—C46—H46C109.5
O15—Na3—O1883.33 (14)C48—C47—H47A109.5
O9—Na3—O18108.90 (14)C48—C47—H47B109.5
O11—Na3—O1888.35 (14)H47A—C47—H47B109.5
O10—Na3—O18104.68 (16)C48—C47—H47C109.5
O15—Na3—O1665.39 (13)H47A—C47—H47C109.5
O9—Na3—O16102.18 (14)H47B—C47—H47C109.5
O11—Na3—O16103.52 (14)O13—C48—C47117.1 (10)
O10—Na3—O1681.57 (16)O13—C48—H48A108.0
O18—Na3—O16148.33 (14)C47—C48—H48A108.0
C3—O1—C2118.9 (4)O13—C48—H48B108.0
C3—O1—Na1109.8 (2)C47—C48—H48B108.0
C2—O1—Na1127.3 (3)H48A—C48—H48B107.3
C8—O2—Cd1133.1 (2)O13'—C49—C50121.8 (5)
C8—O2—Na1115.0 (2)O13'—C49—C54117.9 (5)
Cd1—O2—Na1102.00 (11)C50—C49—C54120.0
C19—O3—Cd1132.7 (2)C50—C49—O13122.5 (5)
C19—O3—Na1i113.3 (2)C54—C49—O13116.7 (6)
Cd1—O3—Na1i101.80 (12)C51—C50—C49120.0
C18—O4—C20117.5 (3)C51—C50—H50120.0
C18—O4—Na1i106.3 (2)C49—C50—H50120.0
C20—O4—Na1i123.6 (3)C50—C51—C52120.0
C22—O5—Na1129.6 (3)C50—C51—H51120.0
C22—O5—Na1i136.6 (3)C52—C51—H51120.0
Na1—O5—Na1i93.08 (12)C53—C52—C51120.0
C22—O5—Cd188.8 (3)C53—C52—H52120.0
Na1—O5—Cd195.49 (11)C51—C52—H52120.0
Na1i—O5—Cd195.24 (11)C52—C53—C54120.0
C22—O6—Cd194.8 (3)C52—C53—C55113.5 (4)
C26—O7—C25117.3 (4)C54—C53—C55126.3 (4)
C26—O7—Na2111.2 (2)O14—C54—C53123.8 (3)
C25—O7—Na2121.0 (3)O14—C54—C49116.2 (3)
C31—O8—Cd2130.8 (2)C53—C54—C49120.0
C31—O8—Na2116.2 (2)N5—C55—C53127.9 (5)
Cd2—O8—Na2102.36 (13)N5—C55—H55116.0
C42—O9—Cd2134.6 (3)C53—C55—H55116.0
C42—O9—Na3114.2 (3)N5—C56—C58114.8 (14)
Cd2—O9—Na3104.02 (13)N5—C56—C57105.4 (13)
C41—O10—C43'104.3 (6)C58—C56—C57103.4 (8)
C41—O10—C43127.9 (6)N5—C56—H56111.0
C41—O10—Na3109.9 (3)C58—C56—H56111.0
C43'—O10—Na3137.9 (7)C57—C56—H56111.0
C43—O10—Na3117.8 (7)C56—C57—H57A109.5
C45—O11—Na2129.8 (3)C56—C57—H57B109.5
C45—O11—Na3136.4 (3)H57A—C57—H57B109.5
Na2—O11—Na392.66 (13)C56—C57—H57C109.5
C45—O11—Cd287.9 (3)H57A—C57—H57C109.5
Na2—O11—Cd297.62 (12)H57B—C57—H57C109.5
Na3—O11—Cd296.82 (12)N6—C58—C56102.1 (11)
C45—O12—Cd294.9 (3)N6—C58—H58A111.4
C49—O13—C48136.3 (10)C56—C58—H58A111.4
C49—O13—Na2109.7 (6)N6—C58—H58B111.4
C48—O13—Na2113.1 (7)C56—C58—H58B111.4
C54—O14—Cd3132.8 (3)H58A—C58—H58B109.2
C54—O14—Na2119.3 (3)N6—C59—C60127.5 (4)
Cd3—O14—Na2106.76 (15)N6—C59—H59116.3
C65—O15—Cd3133.5 (2)C60—C59—H59116.3
C65—O15—Na3116.6 (3)C61—C60—C65120.0
Cd3—O15—Na3105.86 (14)C61—C60—C59115.2 (3)
C64—O16—C66118.8 (4)C65—C60—C59124.5 (3)
C64—O16—Na3107.6 (2)C60—C61—C62120.0
C66—O16—Na3128.9 (3)C60—C61—H61120.0
C68—O17—Cd3104.0 (3)C62—C61—H61120.0
C68—O18—Na2129.0 (4)C63—C62—C61120.0
C68—O18—Na3140.2 (4)C63—C62—H62120.0
Na2—O18—Na389.70 (14)C61—C62—H62120.0
C70—O19—H19120.5C62—C63—C64120.0
C70'—O19—H19119.3C62—C63—H63120.0
C9—N1—C10'112.9 (8)C64—C63—H63120.0
C9—N1—C10121.5 (8)O16—C64—C63124.0 (3)
C9—N1—Cd1129.5 (4)O16—C64—C65115.9 (3)
C10'—N1—Cd1115.8 (8)C63—C64—C65120.0
C10—N1—Cd1108.9 (7)O15—C65—C64115.8 (3)
C13—N2—C12120.6 (10)O15—C65—C60124.1 (3)
C13—N2—C11'116.0 (8)C64—C65—C60120.0
C13—N2—Cd1131.3 (4)O16—C66—C67108.1 (5)
C12—N2—Cd1106.7 (10)O16—C66—H66A110.1
C11'—N2—Cd1112.2 (7)C67—C66—H66A110.1
C32—N3—C33113.8 (6)O16—C66—H66B110.1
C32—N3—C33'123.9 (7)C67—C66—H66B110.1
C32—N3—Cd2127.6 (4)H66A—C66—H66B108.4
C33—N3—Cd2118.0 (5)C66—C67—H67A109.5
C33'—N3—Cd2105.8 (6)C66—C67—H67B109.5
C36—N4—C34'111.0 (7)H67A—C67—H67B109.5
C36—N4—C35126.7 (8)C66—C67—H67C109.5
C36—N4—Cd2127.9 (5)H67A—C67—H67C109.5
C34'—N4—Cd2115.8 (6)H67B—C67—H67C109.5
C35—N4—Cd2105.3 (6)O18—C68—O17122.4 (5)
C55—N5—C56121.7 (9)O18—C68—C69120.0 (6)
C55—N5—C56'112.4 (9)O17—C68—C69117.6 (6)
C55—N5—Cd3127.9 (4)C68—C69—H69A109.5
C56—N5—Cd3110.3 (8)C68—C69—H69B109.5
C56'—N5—Cd3118.9 (8)H69A—C69—H69B109.5
C59—N6—C58'117.5 (9)C68—C69—H69C109.5
C59—N6—C58123.9 (8)H69A—C69—H69C109.5
C59—N6—Cd3128.9 (4)H69B—C69—H69C109.5
C58'—N6—Cd3112.2 (8)O19—C70—C71103.9 (13)
C58—N6—Cd3106.8 (8)O19—C70—H70A111.0
C2—C1—H1A109.5C71—C70—H70A111.0
C2—C1—H1B109.5O19—C70—H70B111.0
H1A—C1—H1B109.5C71—C70—H70B111.0
C2—C1—H1C109.5H70A—C70—H70B109.0
H1A—C1—H1C109.5C70—C71—H71A109.5
H1B—C1—H1C109.5C70—C71—H71B109.5
O1—C2—C1108.6 (5)H71A—C71—H71B109.5
O1—C2—H2A110.0C70—C71—H71C109.5
C1—C2—H2A110.0H71A—C71—H71C109.5
O1—C2—H2B110.0H71B—C71—H71C109.5
C1—C2—H2B110.0C49—O13'—C48'107.8 (8)
H2A—C2—H2B108.4C49—O13'—Na2115.5 (6)
O1—C3—C4123.9 (2)C48'—O13'—Na2136.7 (6)
O1—C3—C8116.1 (2)N1—C10'—C11'107.7 (11)
C4—C3—C8120.0N1—C10'—H10B110.2
C5—C4—C3120.0C11'—C10'—H10B110.2
C5—C4—H4120.0N1—C10'—H10C110.2
C3—C4—H4120.0C11'—C10'—H10C110.2
C4—C5—C6120.0H10B—C10'—H10C108.5
C4—C5—H5120.0N2—C11'—C10'112.5 (13)
C6—C5—H5120.0N2—C11'—C12'105.0 (11)
C7—C6—C5120.0C10'—C11'—C12'102.1 (8)
C7—C6—H6120.0N2—C11'—H11'112.2
C5—C6—H6120.0C10'—C11'—H11'112.2
C8—C7—C6120.0C12'—C11'—H11'112.2
C8—C7—C9125.6 (3)C11'—C12'—H12C109.5
C6—C7—C9114.3 (3)C11'—C12'—H12D109.5
O2—C8—C7123.4 (2)H12C—C12'—H12D109.5
O2—C8—C3116.5 (2)C11'—C12'—H12E109.5
C7—C8—C3120.0H12C—C12'—H12E109.5
N1—C9—C7126.5 (4)H12D—C12'—H12E109.5
N1—C9—H9116.7N3—C33'—C34'104.8 (9)
C7—C9—H9116.7N3—C33'—H33B110.8
N1—C10—C12114.9 (14)C34'—C33'—H33B110.8
N1—C10—C11103.9 (11)N3—C33'—H33C110.8
C12—C10—C11103.6 (9)C34'—C33'—H33C110.8
N1—C10—H10111.3H33B—C33'—H33C108.9
C12—C10—H10111.3N4—C34'—C33'104.2 (9)
C11—C10—H10111.3N4—C34'—C35'123.5 (12)
C10—C11—H11A109.5C33'—C34'—C35'103.1 (8)
C10—C11—H11B109.5N4—C34'—H34'108.4
H11A—C11—H11B109.5C33'—C34'—H34'108.4
C10—C11—H11C109.5C35'—C34'—H34'108.4
H11A—C11—H11C109.5C34'—C35'—H35C109.5
H11B—C11—H11C109.5C34'—C35'—H35D109.5
N2—C12—C10101.2 (11)H35C—C35'—H35D109.5
N2—C12—H12A111.5C34'—C35'—H35E109.5
C10—C12—H12A111.5H35C—C35'—H35E109.5
N2—C12—H12B111.5H35D—C35'—H35E109.5
C10—C12—H12B111.5N5—C56'—C58'107.0 (13)
H12A—C12—H12B109.3N5—C56'—C57'119.7 (16)
N2—C13—C14125.6 (5)C58'—C56'—C57'102.1 (8)
N2—C13—H13117.2N5—C56'—H56'109.2
C14—C13—H13117.2C58'—C56'—H56'109.2
C15—C14—C19120.0C57'—C56'—H56'109.2
C15—C14—C13113.1 (3)O10—C43'—C44'97.4 (11)
C19—C14—C13126.8 (3)O10—C43'—H43C112.3
C14—C15—C16120.0C44'—C43'—H43C112.3
C14—C15—H15120.0O10—C43'—H43D112.3
C16—C15—H15120.0C44'—C43'—H43D112.3
C17—C16—C15120.0H43C—C43'—H43D109.9
C17—C16—H16120.0C43'—C44'—H44D109.5
C15—C16—H16120.0C43'—C44'—H44E109.5
C16—C17—C18120.0H44D—C44'—H44E109.5
C16—C17—H17120.0C43'—C44'—H44F109.5
C18—C17—H17120.0H44D—C44'—H44F109.5
O4—C18—C19116.2 (2)H44E—C44'—H44F109.5
O4—C18—C17123.8 (2)C48'—C47'—H47D109.5
C19—C18—C17120.0C48'—C47'—H47E109.5
O3—C19—C18116.6 (2)H47D—C47'—H47E109.5
O3—C19—C14123.3 (2)C48'—C47'—H47F109.5
C18—C19—C14120.0H47D—C47'—H47F109.5
O4—C20—C21108.4 (4)H47E—C47'—H47F109.5
O4—C20—H20A110.0O13'—C48'—C47'104.4 (8)
C21—C20—H20A110.0O13'—C48'—H48C110.9
O4—C20—H20B110.0C47'—C48'—H48C110.9
C21—C20—H20B110.0O13'—C48'—H48D110.9
H20A—C20—H20B108.4C47'—C48'—H48D110.9
C20—C21—H21A109.5H48C—C48'—H48D108.9
C20—C21—H21B109.5C56'—C57'—H57D109.5
H21A—C21—H21B109.5C56'—C57'—H57E109.5
C20—C21—H21C109.5H57D—C57'—H57E109.5
H21A—C21—H21C109.5C56'—C57'—H57F109.5
H21B—C21—H21C109.5H57D—C57'—H57F109.5
O6—C22—O5121.9 (4)H57E—C57'—H57F109.5
O6—C22—C23120.1 (6)N6—C58'—C56'115.9 (13)
O5—C22—C23118.0 (6)N6—C58'—H58C108.3
C22—C23—H23A109.5C56'—C58'—H58C108.3
C22—C23—H23B109.5N6—C58'—H58D108.3
H23A—C23—H23B109.5C56'—C58'—H58D108.3
C22—C23—H23C109.5H58C—C58'—H58D107.4
H23A—C23—H23C109.5O19—C70'—C71'111.0 (13)
H23B—C23—H23C109.5O19—C70'—H70C109.4
C25—C24—H24A109.5C71'—C70'—H70C109.4
C25—C24—H24B109.5O19—C70'—H70D109.4
H24A—C24—H24B109.5C71'—C70'—H70D109.4
C25—C24—H24C109.5H70C—C70'—H70D108.0
H24A—C24—H24C109.5C70'—C71'—H71D109.5
H24B—C24—H24C109.5C70'—C71'—H71E109.5
O7—C25—C24107.7 (5)H71D—C71'—H71E109.5
O7—C25—H25A110.2C70'—C71'—H71F109.5
C24—C25—H25A110.2H71D—C71'—H71F109.5
O7—C25—H25B110.2H71E—C71'—H71F109.5
C24—C25—H25B110.2
O5—Na1—O1—C321.7 (4)O8—Cd2—N4—C34'46.1 (9)
O3i—Na1—O1—C3142.8 (2)N3—Cd2—N4—C34'0.9 (8)
O5i—Na1—O1—C3131.1 (2)O12—Cd2—N4—C34'98.9 (8)
O2—Na1—O1—C333.2 (2)O11—Cd2—N4—C34'148.1 (7)
O4i—Na1—O1—C382.5 (3)O9—Cd2—N4—C35175.7 (6)
O5—Na1—O1—C2178.6 (4)O8—Cd2—N4—C3579.5 (7)
O3i—Na1—O1—C214.1 (4)N3—Cd2—N4—C3534.4 (6)
O5i—Na1—O1—C272.0 (4)O12—Cd2—N4—C3565.5 (6)
O2—Na1—O1—C2169.9 (4)O11—Cd2—N4—C35114.7 (5)
O4i—Na1—O1—C274.4 (4)O15—Cd3—N5—C55117.5 (7)
O3—Cd1—O2—C8151.3 (3)O14—Cd3—N5—C553.8 (8)
N2—Cd1—O2—C851.3 (5)O17—Cd3—N5—C5595.0 (8)
N1—Cd1—O2—C815.1 (3)N6—Cd3—N5—C55172.0 (8)
O6—Cd1—O2—C885.7 (3)O15—Cd3—N5—C5665.9 (10)
O5—Cd1—O2—C8133.1 (3)O14—Cd3—N5—C56179.5 (9)
O3—Cd1—O2—Na166.45 (14)O17—Cd3—N5—C5681.7 (9)
N2—Cd1—O2—Na1166.4 (3)N6—Cd3—N5—C5611.3 (9)
N1—Cd1—O2—Na1157.3 (2)O15—Cd3—N5—C56'52.1 (11)
O6—Cd1—O2—Na156.53 (15)O14—Cd3—N5—C56'165.7 (11)
O5—Cd1—O2—Na19.20 (11)O17—Cd3—N5—C56'95.5 (11)
O5—Na1—O2—C8140.7 (2)N6—Cd3—N5—C56'2.4 (10)
O5i—Na1—O2—C8134.7 (2)O15—Cd3—N6—C591.6 (6)
O1—Na1—O2—C832.8 (2)O14—Cd3—N6—C59122.7 (6)
O4i—Na1—O2—C838.6 (3)O17—Cd3—N6—C59105.7 (6)
O5—Na1—O2—Cd19.74 (12)N5—Cd3—N6—C59147.2 (7)
O5i—Na1—O2—Cd174.87 (14)O15—Cd3—N6—C58'164.4 (8)
O1—Na1—O2—Cd1176.69 (15)O14—Cd3—N6—C58'43.3 (9)
O4i—Na1—O2—Cd1111.84 (12)O17—Cd3—N6—C58'88.3 (8)
O2—Cd1—O3—C19156.1 (3)N5—Cd3—N6—C58'18.8 (8)
N2—Cd1—O3—C1910.2 (4)O15—Cd3—N6—C58174.0 (7)
N1—Cd1—O3—C1960.5 (4)O14—Cd3—N6—C5864.9 (8)
O6—Cd1—O3—C1983.7 (3)O17—Cd3—N6—C5866.7 (7)
O5—Cd1—O3—C19128.3 (3)N5—Cd3—N6—C5840.4 (6)
O2—Cd1—O3—Na1i66.05 (14)C3—O1—C2—C1166.2 (4)
N2—Cd1—O3—Na1i148.1 (2)Na1—O1—C2—C138.7 (6)
N1—Cd1—O3—Na1i161.6 (2)C2—O1—C3—C49.2 (5)
O6—Cd1—O3—Na1i54.13 (16)Na1—O1—C3—C4149.98 (19)
O5—Cd1—O3—Na1i9.56 (12)C2—O1—C3—C8168.8 (4)
O3i—Na1—O5—C2291.2 (4)Na1—O1—C3—C832.0 (3)
O5i—Na1—O5—C22171.5 (4)O1—C3—C4—C5177.9 (3)
O2—Na1—O5—C2284.3 (4)C8—C3—C4—C50.0
O1—Na1—O5—C2273.7 (5)C3—C4—C5—C60.0
O4i—Na1—O5—C2223.9 (4)C4—C5—C6—C70.0
O3i—Na1—O5—Na1i80.24 (12)C5—C6—C7—C80.0
O5i—Na1—O5—Na1i0.0C5—C6—C7—C9176.4 (4)
O2—Na1—O5—Na1i104.21 (12)Cd1—O2—C8—C710.1 (4)
O1—Na1—O5—Na1i114.8 (2)Na1—O2—C8—C7148.72 (19)
O4i—Na1—O5—Na1i147.57 (12)Cd1—O2—C8—C3168.0 (2)
O3i—Na1—O5—Cd1175.82 (10)Na1—O2—C8—C329.3 (3)
O5i—Na1—O5—Cd195.57 (12)C6—C7—C8—O2178.0 (3)
O2—Na1—O5—Cd18.64 (10)C9—C7—C8—O26.0 (5)
O1—Na1—O5—Cd119.3 (3)C6—C7—C8—C30.0
O4i—Na1—O5—Cd1116.86 (11)C9—C7—C8—C3176.0 (5)
O2—Cd1—O5—C22120.6 (3)O1—C3—C8—O23.8 (3)
O3—Cd1—O5—C22127.4 (3)C4—C3—C8—O2178.1 (3)
N2—Cd1—O5—C2262.8 (4)O1—C3—C8—C7178.1 (3)
N1—Cd1—O5—C2262.5 (4)C4—C3—C8—C70.0
O6—Cd1—O5—C220.2 (3)C10'—N1—C9—C7160.2 (10)
O2—Cd1—O5—Na19.08 (11)C10—N1—C9—C7178.7 (9)
O3—Cd1—O5—Na1102.97 (12)Cd1—N1—C9—C73.7 (12)
N2—Cd1—O5—Na1167.5 (2)C8—C7—C9—N19.0 (10)
N1—Cd1—O5—Na167.2 (3)C6—C7—C9—N1174.8 (7)
O6—Cd1—O5—Na1129.79 (19)C9—N1—C10—C12157.2 (10)
O2—Cd1—O5—Na1i102.69 (12)C10'—N1—C10—C12136 (5)
O3—Cd1—O5—Na1i9.36 (11)Cd1—N1—C10—C1220.9 (13)
N2—Cd1—O5—Na1i73.9 (3)C9—N1—C10—C1190.4 (12)
N1—Cd1—O5—Na1i160.8 (3)C10'—N1—C10—C1124 (4)
O6—Cd1—O5—Na1i136.60 (19)Cd1—N1—C10—C1191.5 (10)
O2—Cd1—O6—C2262.7 (3)C13—N2—C12—C10130.0 (12)
O3—Cd1—O6—C2258.3 (4)C11'—N2—C12—C1046 (2)
N2—Cd1—O6—C22139.9 (4)Cd1—N2—C12—C1062.4 (11)
N1—Cd1—O6—C22145.9 (3)N1—C10—C12—N255.6 (14)
O5—Cd1—O6—C220.2 (3)C11—C10—C12—N257.0 (15)
O11—Na2—O7—C2619.7 (4)C12—N2—C13—C14164.0 (9)
O14—Na2—O7—C26141.1 (2)C11'—N2—C13—C14170.8 (9)
O8—Na2—O7—C2630.1 (2)Cd1—N2—C13—C140.1 (14)
O18—Na2—O7—C26130.3 (3)N2—C13—C14—C15174.4 (8)
O13'—Na2—O7—C2680.2 (3)N2—C13—C14—C197.7 (12)
O13—Na2—O7—C2677.8 (3)C19—C14—C15—C160.0
O11—Na2—O7—C25163.6 (3)C13—C14—C15—C16178.1 (5)
O14—Na2—O7—C252.7 (4)C14—C15—C16—C170.0
O8—Na2—O7—C25173.9 (4)C15—C16—C17—C180.0
O18—Na2—O7—C2585.9 (4)C20—O4—C18—C19177.5 (3)
O13'—Na2—O7—C2563.6 (4)Na1i—O4—C18—C1934.2 (3)
O13—Na2—O7—C2566.0 (4)C20—O4—C18—C173.0 (5)
O9—Cd2—O8—C31150.4 (3)Na1i—O4—C18—C17146.30 (18)
N3—Cd2—O8—C3111.6 (3)C16—C17—C18—O4179.5 (3)
O12—Cd2—O8—C3188.9 (3)C16—C17—C18—C190.0
N4—Cd2—O8—C3154.4 (4)Cd1—O3—C19—C18170.7 (2)
O11—Cd2—O8—C31135.6 (3)Na1i—O3—C19—C1836.4 (3)
O9—Cd2—O8—Na267.66 (14)Cd1—O3—C19—C147.8 (4)
N3—Cd2—O8—Na2153.5 (2)Na1i—O3—C19—C14142.12 (19)
O12—Cd2—O8—Na252.99 (15)O4—C18—C19—O31.9 (3)
N4—Cd2—O8—Na2163.7 (3)C17—C18—C19—O3178.5 (3)
O11—Cd2—O8—Na26.37 (12)O4—C18—C19—C14179.5 (3)
O11—Na2—O8—C31141.9 (3)C17—C18—C19—C140.0
O18—Na2—O8—C31131.7 (3)C15—C14—C19—O3178.4 (3)
O13'—Na2—O8—C3143.8 (4)C13—C14—C19—O33.7 (6)
O7—Na2—O8—C3132.1 (2)C15—C14—C19—C180.0
O13—Na2—O8—C3152.0 (4)C13—C14—C19—C18177.9 (5)
O11—Na2—O8—Cd26.76 (12)C18—O4—C20—C21177.1 (3)
O18—Na2—O8—Cd279.70 (16)Na1i—O4—C20—C2146.4 (5)
O13'—Na2—O8—Cd2104.9 (4)Cd1—O6—C22—O50.3 (5)
O7—Na2—O8—Cd2179.28 (16)Cd1—O6—C22—C23178.8 (5)
O13—Na2—O8—Cd296.7 (3)Na1—O5—C22—O696.4 (6)
O8—Cd2—O9—C42148.3 (3)Na1i—O5—C22—O696.1 (6)
N3—Cd2—O9—C4251.2 (5)Cd1—O5—C22—O60.3 (5)
O12—Cd2—O9—C4292.5 (4)Na1—O5—C22—C2382.7 (6)
N4—Cd2—O9—C425.1 (4)Na1i—O5—C22—C2384.8 (6)
O11—Cd2—O9—C42137.0 (4)Cd1—O5—C22—C23178.8 (5)
O8—Cd2—O9—Na364.69 (15)C26—O7—C25—C24179.2 (4)
N3—Cd2—O9—Na3161.7 (2)Na2—O7—C25—C2437.5 (6)
O12—Cd2—O9—Na354.56 (18)C25—O7—C26—C274.5 (5)
N4—Cd2—O9—Na3152.1 (2)Na2—O7—C26—C27149.8 (2)
O11—Cd2—O9—Na310.08 (13)C25—O7—C26—C31172.5 (3)
O15—Na3—O9—C4236.0 (8)Na2—O7—C26—C3127.2 (3)
O11—Na3—O9—C42144.2 (3)O7—C26—C27—C28176.9 (4)
O10—Na3—O9—C4232.8 (3)C31—C26—C27—C280.0
O18—Na3—O9—C42131.3 (3)C26—C27—C28—C290.0
O16—Na3—O9—C4242.5 (3)C27—C28—C29—C300.0
O15—Na3—O9—Cd2118.9 (6)C28—C29—C30—C310.0
O11—Na3—O9—Cd210.66 (14)C28—C29—C30—C32179.0 (4)
O10—Na3—O9—Cd2172.30 (19)Cd2—O8—C31—C308.8 (4)
O18—Na3—O9—Cd273.83 (17)Na2—O8—C31—C30146.6 (2)
O16—Na3—O9—Cd2112.35 (15)Cd2—O8—C31—C26168.7 (2)
O15—Na3—O10—C41136.5 (3)Na2—O8—C31—C2630.9 (3)
O9—Na3—O10—C4131.2 (3)C29—C30—C31—O8177.4 (3)
O11—Na3—O10—C4126.0 (5)C32—C30—C31—O81.5 (5)
O18—Na3—O10—C41135.9 (3)C29—C30—C31—C260.0
O16—Na3—O10—C4175.8 (3)C32—C30—C31—C26178.9 (5)
O15—Na3—O10—C43'6.0 (10)O7—C26—C31—O80.5 (4)
O9—Na3—O10—C43'173.7 (10)C27—C26—C31—O8177.6 (3)
O11—Na3—O10—C43'168.4 (10)O7—C26—C31—C30177.1 (3)
O18—Na3—O10—C43'81.6 (10)C27—C26—C31—C300.0
O16—Na3—O10—C43'66.7 (10)C33—N3—C32—C30165.7 (8)
O15—Na3—O10—C4321.8 (8)C33'—N3—C32—C30164.0 (7)
O9—Na3—O10—C43170.4 (8)Cd2—N3—C32—C305.4 (11)
O11—Na3—O10—C43175.7 (8)C29—C30—C32—N3175.8 (6)
O18—Na3—O10—C4365.7 (8)C31—C30—C32—N33.1 (10)
O16—Na3—O10—C4382.5 (8)C32—N3—C33—C3474.7 (12)
O14—Na2—O11—C4584.8 (4)C33'—N3—C33—C34167 (2)
O8—Na2—O11—C4587.5 (4)Cd2—N3—C33—C3497.3 (10)
O18—Na2—O11—C45166.9 (4)C32—N3—C33—C35164.7 (8)
O13'—Na2—O11—C4516.9 (4)C33'—N3—C33—C3546.9 (13)
O7—Na2—O11—C4578.0 (5)Cd2—N3—C33—C3523.2 (11)
O13—Na2—O11—C4519.3 (4)C34—C33—C35—N469.7 (13)
O14—Na2—O11—Na384.33 (13)N3—C33—C35—N455.1 (12)
O8—Na2—O11—Na3103.34 (12)C36—N4—C35—C33123.9 (10)
O18—Na2—O11—Na32.23 (14)C34'—N4—C35—C3353.0 (12)
O13'—Na2—O11—Na3152.3 (2)Cd2—N4—C35—C3361.1 (9)
O7—Na2—O11—Na3112.9 (2)C34'—N4—C36—C37155.9 (9)
O13—Na2—O11—Na3149.9 (2)C35—N4—C36—C37170.7 (8)
O14—Na2—O11—Cd2178.42 (12)Cd2—N4—C36—C373.1 (12)
O8—Na2—O11—Cd26.09 (11)N4—C36—C37—C38176.1 (7)
O18—Na2—O11—Cd299.48 (13)N4—C36—C37—C424.6 (11)
O13'—Na2—O11—Cd2110.5 (2)C42—C37—C38—C390.0
O7—Na2—O11—Cd215.6 (3)C36—C37—C38—C39179.4 (5)
O13—Na2—O11—Cd2112.9 (2)C37—C38—C39—C400.0
O15—Na3—O11—C4583.0 (5)C38—C39—C40—C410.0
O9—Na3—O11—C4584.8 (4)C43'—O10—C41—C403.1 (9)
O10—Na3—O11—C4579.8 (5)C43—O10—C41—C403.6 (11)
O18—Na3—O11—C45165.6 (4)Na3—O10—C41—C40152.0 (2)
O16—Na3—O11—C4515.3 (5)C43'—O10—C41—C42176.2 (8)
O15—Na3—O11—Na284.88 (15)C43—O10—C41—C42175.7 (9)
O9—Na3—O11—Na2107.39 (13)Na3—O10—C41—C4228.7 (4)
O10—Na3—O11—Na2112.3 (3)C39—C40—C41—O10179.3 (5)
O18—Na3—O11—Na22.20 (13)C39—C40—C41—C420.0
O16—Na3—O11—Na2152.51 (13)Cd2—O9—C42—C41175.0 (3)
O15—Na3—O11—Cd2177.12 (13)Na3—O9—C42—C4130.4 (4)
O9—Na3—O11—Cd29.39 (12)Cd2—O9—C42—C375.4 (5)
O10—Na3—O11—Cd214.3 (3)Na3—O9—C42—C37150.1 (3)
O18—Na3—O11—Cd2100.21 (14)O10—C41—C42—O90.3 (5)
O16—Na3—O11—Cd2109.48 (13)C40—C41—C42—O9179.6 (4)
O9—Cd2—O11—C45126.7 (3)O10—C41—C42—C37179.3 (4)
O8—Cd2—O11—C45123.5 (3)C40—C41—C42—C370.0
N3—Cd2—O11—C4562.1 (4)C38—C37—C42—O9179.5 (4)
O12—Cd2—O11—C450.5 (3)C36—C37—C42—O90.2 (6)
N4—Cd2—O11—C4565.1 (4)C38—C37—C42—C410.0
O9—Cd2—O11—Na2103.45 (14)C36—C37—C42—C41179.3 (5)
O8—Cd2—O11—Na26.40 (12)C41—O10—C43—C44166.7 (12)
N3—Cd2—O11—Na267.8 (3)C43'—O10—C43—C44168 (4)
O12—Cd2—O11—Na2129.40 (19)Na3—O10—C43—C4439.4 (18)
N4—Cd2—O11—Na2165.0 (3)Cd2—O12—C45—O110.9 (6)
O9—Cd2—O11—Na39.84 (13)Cd2—O12—C45—C46178.9 (5)
O8—Cd2—O11—Na3100.02 (13)Na2—O11—C45—O1297.3 (6)
N3—Cd2—O11—Na3161.4 (2)Na3—O11—C45—O1298.5 (6)
O12—Cd2—O11—Na3137.0 (2)Cd2—O11—C45—O120.8 (5)
N4—Cd2—O11—Na371.4 (3)Na2—O11—C45—C4682.8 (6)
O9—Cd2—O12—C4556.5 (4)Na3—O11—C45—C4681.3 (7)
O8—Cd2—O12—C4561.3 (4)Cd2—O11—C45—C46179.0 (5)
N3—Cd2—O12—C45147.0 (3)C49—O13—C48—C4776.3 (19)
N4—Cd2—O12—C45139.9 (4)Na2—O13—C48—C4791.8 (11)
O11—Cd2—O12—C450.5 (3)C48—O13—C49—O13'103 (4)
O11—Na2—O13—C49125.7 (8)Na2—O13—C49—O13'65 (3)
O14—Na2—O13—C4929.5 (6)C48—O13—C49—C5011.0 (19)
O8—Na2—O13—C49153.8 (7)Na2—O13—C49—C50157.3 (3)
O18—Na2—O13—C4932.7 (12)C48—O13—C49—C54158.7 (13)
O13'—Na2—O13—C4972 (2)Na2—O13—C49—C5432.9 (9)
O7—Na2—O13—C4989.1 (8)O13'—C49—C50—C51173.3 (8)
O11—Na2—O13—C4863.0 (9)C54—C49—C50—C510.0
O14—Na2—O13—C48159.2 (10)O13—C49—C50—C51169.4 (8)
O8—Na2—O13—C4817.5 (9)C49—C50—C51—C520.0
O18—Na2—O13—C48156.0 (6)C50—C51—C52—C530.0
O13'—Na2—O13—C48100 (3)C51—C52—C53—C540.0
O7—Na2—O13—C4882.1 (9)C51—C52—C53—C55175.5 (5)
O15—Cd3—O14—C54135.1 (4)Cd3—O14—C54—C537.0 (5)
O17—Cd3—O14—C54109.5 (4)Na2—O14—C54—C53159.0 (2)
N6—Cd3—O14—C5421.5 (6)Cd3—O14—C54—C49174.6 (3)
N5—Cd3—O14—C542.0 (4)Na2—O14—C54—C4919.5 (4)
O15—Cd3—O14—Na257.65 (18)C52—C53—C54—O14178.4 (4)
O17—Cd3—O14—Na257.77 (19)C55—C53—C54—O146.6 (6)
N6—Cd3—O14—Na2171.2 (3)C52—C53—C54—C490.0
N5—Cd3—O14—Na2165.2 (2)C55—C53—C54—C49174.9 (6)
O11—Na2—O14—C54116.5 (3)O13'—C49—C54—O145.0 (8)
O18—Na2—O14—C54155.2 (3)C50—C49—C54—O14178.6 (4)
O13'—Na2—O14—C5418.1 (4)O13—C49—C54—O1411.4 (8)
O7—Na2—O14—C5452.5 (3)O13'—C49—C54—C53173.6 (8)
O13—Na2—O14—C5426.5 (4)C50—C49—C54—C530.0
O11—Na2—O14—Cd374.19 (16)O13—C49—C54—C53170.0 (7)
O18—Na2—O14—Cd314.08 (16)C56—N5—C55—C53178.4 (11)
O13'—Na2—O14—Cd3172.6 (4)C56'—N5—C55—C53164.9 (11)
O7—Na2—O14—Cd3116.81 (16)Cd3—N5—C55—C535.2 (14)
O13—Na2—O14—Cd3164.2 (4)C52—C53—C55—N5175.5 (8)
O14—Cd3—O15—C65152.4 (3)C54—C53—C55—N50.3 (12)
O17—Cd3—O15—C6596.5 (4)C55—N5—C56—C58157.2 (11)
N6—Cd3—O15—C650.6 (4)C56'—N5—C56—C58147 (6)
N5—Cd3—O15—C6551.3 (4)Cd3—N5—C56—C5819.7 (15)
O14—Cd3—O15—Na352.04 (18)C55—N5—C56—C5789.7 (13)
O17—Cd3—O15—Na359.09 (17)C56'—N5—C56—C5734 (5)
N6—Cd3—O15—Na3154.9 (2)Cd3—N5—C56—C5793.4 (11)
N5—Cd3—O15—Na3153.2 (2)C59—N6—C58—C56125.8 (11)
O9—Na3—O15—C6527.2 (8)C58'—N6—C58—C5647 (3)
O11—Na3—O15—C65132.8 (3)Cd3—N6—C58—C5661.3 (10)
O10—Na3—O15—C6537.4 (3)N5—C56—C58—N653.8 (15)
O18—Na3—O15—C65140.7 (3)C57—C56—C58—N660.4 (14)
O16—Na3—O15—C6534.2 (3)C58'—N6—C59—C60167.3 (9)
O9—Na3—O15—Cd3172.4 (6)C58—N6—C59—C60169.3 (8)
O11—Na3—O15—Cd366.86 (17)Cd3—N6—C59—C601.9 (10)
O10—Na3—O15—Cd3123.03 (17)N6—C59—C60—C61177.6 (6)
O18—Na3—O15—Cd319.70 (15)N6—C59—C60—C658.7 (8)
O16—Na3—O15—Cd3165.37 (18)C65—C60—C61—C620.0
O15—Na3—O16—C6435.2 (2)C59—C60—C61—C62174.0 (4)
O9—Na3—O16—C64143.3 (3)C60—C61—C62—C630.0
O11—Na3—O16—C64135.0 (3)C61—C62—C63—C640.0
O10—Na3—O16—C6478.8 (3)C66—O16—C64—C639.2 (5)
O18—Na3—O16—C6425.6 (4)Na3—O16—C64—C63148.61 (19)
O15—Na3—O16—C66170.0 (5)C66—O16—C64—C65166.8 (4)
O9—Na3—O16—C6611.6 (5)Na3—O16—C64—C6535.4 (3)
O11—Na3—O16—C6670.1 (5)C62—C63—C64—O16175.9 (4)
O10—Na3—O16—C6676.1 (5)C62—C63—C64—C650.0
O18—Na3—O16—C66179.6 (4)Cd3—O15—C65—C64177.5 (2)
O15—Cd3—O17—C6855.4 (4)Na3—O15—C65—C6428.9 (3)
O14—Cd3—O17—C6863.4 (4)Cd3—O15—C65—C606.5 (5)
N6—Cd3—O17—C68138.5 (4)Na3—O15—C65—C60147.1 (2)
N5—Cd3—O17—C68147.3 (4)O16—C64—C65—O157.6 (3)
O11—Na2—O18—C68167.6 (5)C63—C64—C65—O15176.2 (3)
O14—Na2—O18—C6870.6 (5)O16—C64—C65—C60176.2 (3)
O8—Na2—O18—C68112.9 (5)C63—C64—C65—C600.0
O13'—Na2—O18—C6858.7 (9)C61—C60—C65—O15175.8 (3)
O7—Na2—O18—C6845.0 (5)C59—C60—C65—O1510.8 (4)
O13—Na2—O18—C6873.6 (8)C61—C60—C65—C640.0
O11—Na2—O18—Na32.16 (13)C59—C60—C65—C64173.4 (4)
O14—Na2—O18—Na399.18 (15)C64—O16—C66—C67165.2 (4)
O8—Na2—O18—Na377.36 (15)Na3—O16—C66—C6742.3 (6)
O13'—Na2—O18—Na3111.1 (7)Na2—O18—C68—O1784.6 (7)
O7—Na2—O18—Na3145.18 (13)Na3—O18—C68—O1779.3 (9)
O13—Na2—O18—Na396.2 (6)Na2—O18—C68—C6995.3 (8)
O15—Na3—O18—C6860.7 (6)Na3—O18—C68—C69100.8 (7)
O9—Na3—O18—C68116.5 (6)Cd3—O17—C68—O181.7 (7)
O11—Na3—O18—C68165.4 (6)Cd3—O17—C68—C69178.3 (6)
O10—Na3—O18—C6845.9 (6)C70'—O19—C70—C7161 (2)
O16—Na3—O18—C6851.9 (7)C50—C49—O13'—C48'16.4 (13)
O15—Na3—O18—Na2106.85 (15)C54—C49—O13'—C48'170.1 (7)
O9—Na3—O18—Na275.91 (16)O13—C49—O13'—C48'81 (4)
O11—Na3—O18—Na22.16 (13)C50—C49—O13'—Na2162.5 (4)
O10—Na3—O18—Na2146.55 (16)C54—C49—O13'—Na211.0 (10)
O16—Na3—O18—Na2115.7 (3)O13—C49—O13'—Na2100 (4)
O2—Cd1—N1—C911.6 (7)O11—Na2—O13'—C49107.6 (8)
O3—Cd1—N1—C9119.1 (7)O14—Na2—O13'—C4914.5 (7)
N2—Cd1—N1—C9171.3 (8)O8—Na2—O13'—C49169.9 (8)
O6—Cd1—N1—C994.6 (7)O18—Na2—O13'—C491.6 (14)
O5—Cd1—N1—C946.6 (9)O7—Na2—O13'—C49107.6 (9)
O2—Cd1—N1—C10'151.9 (9)O13—Na2—O13'—C4990 (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—C10170.5 (8)O7—Na2—O13'—C48'70.8 (13)
O3—Cd1—N1—C1063.1 (8)O13—Na2—O13'—C48'92 (3)
N2—Cd1—N1—C1010.8 (8)C9—N1—C10'—C11'162.3 (10)
O6—Cd1—N1—C1083.3 (8)C10—N1—C10'—C11'41 (3)
O5—Cd1—N1—C10131.2 (7)Cd1—N1—C10'—C11'31.4 (15)
O2—Cd1—N2—C13115.5 (8)C13—N2—C11'—C10'129.8 (11)
O3—Cd1—N2—C136.3 (8)C12—N2—C11'—C10'123 (3)
N1—Cd1—N2—C13152.9 (9)Cd1—N2—C11'—C10'42.7 (12)
O6—Cd1—N2—C13105.4 (9)C13—N2—C11'—C12'120.0 (11)
O5—Cd1—N2—C1358.5 (10)C12—N2—C11'—C12'12 (3)
O2—Cd1—N2—C1278.8 (8)Cd1—N2—C11'—C12'67.4 (11)
O3—Cd1—N2—C12172.1 (7)N1—C10'—C11'—N248.1 (15)
N1—Cd1—N2—C1241.3 (7)N1—C10'—C11'—C12'63.9 (15)
O6—Cd1—N2—C1260.4 (7)C32—N3—C33'—C34'133.5 (9)
O5—Cd1—N2—C12107.2 (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—C32116.0 (6)C35—N4—C34'—C35'163 (2)
O8—Cd2—N3—C329.7 (6)Cd2—N4—C34'—C35'84.7 (12)
O12—Cd2—N3—C3298.4 (7)N3—C33'—C34'—N462.0 (11)
N4—Cd2—N3—C32164.5 (7)N3—C33'—C34'—C35'68.1 (11)
O11—Cd2—N3—C3250.9 (8)C55—N5—C56'—C58'166.9 (10)
O9—Cd2—N3—C3354.8 (8)C56—N5—C56'—C58'37 (5)
O8—Cd2—N3—C33161.1 (7)Cd3—N5—C56'—C58'22.0 (16)
O12—Cd2—N3—C3390.8 (7)C55—N5—C56'—C57'77.9 (16)
N4—Cd2—N3—C336.2 (7)C56—N5—C56'—C57'152 (6)
O11—Cd2—N3—C33138.4 (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—C360.8 (7)C59—N6—C58'—C56'128.0 (13)
O8—Cd2—N4—C36105.6 (7)C58—N6—C58'—C56'119 (4)
N3—Cd2—N4—C36150.8 (8)Cd3—N6—C58'—C56'39.7 (15)
O12—Cd2—N4—C36109.4 (7)N5—C56'—C58'—N639.9 (17)
O11—Cd2—N4—C3660.2 (8)C57'—C56'—C58'—N686.6 (17)
O9—Cd2—N4—C34'150.9 (8)C70—O19—C70'—C71'108 (3)
Symmetry code: (i) x+2, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O19—H19···O170.841.992.730 (7)146
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O19—H19···O170.841.992.730 (7)146
Acknowledgements top

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
References top

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