Literature DB >> 23468754

Di-μ3-acetato-bis-{μ-6,6'-dieth-oxy-2,2'-[propane-1,2-diylbis(nitrilo-methanylyl-idene)]diphenolato}dicadmiumdisodium ethanol 0.67-solvate.

Seik Weng Ng1.   

Abstract

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 Cd(II) 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 tetra-nuclear complex, in which the Cd(2+) and Na(+) cations show distorted octa-hedral coordinations. The asymmetric unit consists of half a tetra-nuclear mol-ecule (lying on an inversion center) and a full tetra-nuclear mol-ecule (lying on a general position) along with a lattice ethanol mol-ecule, 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 mol-ecule are disordered over two positions in a 1:1 ratio; the ethyl group of the lattice ethanol mol-ecule is also equally disordered over two positions.

Entities:  

Year:  2012        PMID: 23468754      PMCID: PMC3588789          DOI: 10.1107/S1600536812047356

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN: 1600-5368


Related literature

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

Experimental

Crystal data

[Cd2Na2(C2H3O2)2(C21H24N2O4)2]·0.67C2H6O M = 1156.42 Triclinic, a = 13.3568 (8) Å b = 15.0271 (9) Å c = 20.7493 (13) Å α = 71.359 (2)° β = 71.551 (2)° γ = 89.253 (2)° V = 3725.4 (4) Å3 Z = 3 Mo Kα radiation μ = 0.94 mm−1 T = 100 K 0.15 × 0.10 × 0.10 mm

Data collection

Bruker SMART APEX diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.872, T max = 0.912 35751 measured reflections 17030 independent reflections 14709 reflections with I > 2σ(I) R int = 0.017

Refinement

R[F 2 > 2σ(F 2)] = 0.054 wR(F 2) = 0.147 S = 1.05 17030 reflections 897 parameters 176 restraints H-atom parameters constrained Δρmax = 2.21 e Å−3 Δρmin = −1.50 e Å−3 Data collection: APEX2 (Bruker, 2009 ▶); cell refinement: 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 ▶). Click here for additional data file. Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536812047356/xu5642sup1.cif Click here for additional data file. Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812047356/xu5642Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[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
Bruker SMART APEX diffractometer17030 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 = −17→17
Tmin = 0.872, Tmax = 0.912k = −19→19
35751 measured reflectionsl = −26→26
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 = 1.05w = 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
xyzUiso*/UeqOcc. (<1)
Cd11.03035 (3)0.38345 (2)0.396852 (17)0.03411 (9)
Cd2−0.06583 (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)
Na3−0.04807 (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)
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)
O110.0123 (3)0.9683 (2)0.84160 (16)0.0380 (7)
O12−0.0668 (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)
O16−0.1847 (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)
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)
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*
C33−0.1533 (7)1.1080 (10)0.6185 (6)0.065 (3)0.50
H33−0.14531.17600.58820.078*0.50
C34−0.1884 (13)1.0513 (12)0.5831 (7)0.083 (3)0.50
H34A−0.13561.06100.53560.124*0.50
H34B−0.25651.07000.57740.124*0.50
H34C−0.19680.98440.61250.124*0.50
C35−0.2351 (11)1.0942 (8)0.6901 (5)0.077 (3)0.50
H35A−0.30591.10350.68480.093*0.50
H35B−0.21871.14060.71110.093*0.50
C36−0.3148 (5)0.9325 (6)0.7721 (4)0.078 (2)
H36−0.37710.94710.75970.094*
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)
H38−0.47820.81640.84140.118*
C39−0.4360 (3)0.7023 (4)0.9089 (3)0.121 (4)
H39−0.50390.66740.92950.145*
C40−0.3520 (4)0.6649 (3)0.9311 (3)0.104 (3)
H40−0.36240.60440.96680.125*
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−0.19480.54080.95940.074*0.50
H43B−0.20050.58701.01950.074*0.50
C44−0.0521 (12)0.5591 (14)0.9709 (11)0.086 (3)0.50
H44A−0.06020.49571.00600.129*0.50
H44B−0.01640.60350.98430.129*0.50
H44C−0.00970.55860.92290.129*0.50
C45−0.0190 (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*
H46B−0.04901.05030.94850.112*
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*
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)
H61−0.10480.56551.22200.068*
C62−0.2261 (3)0.6271 (2)1.19033 (14)0.0595 (16)
H62−0.28140.59291.23320.071*
C63−0.2500 (2)0.6933 (3)1.13429 (18)0.0582 (14)
H63−0.32170.70441.13880.070*
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−0.31350.85781.07210.066*
H66B−0.33680.80141.02360.066*
C67−0.2755 (5)0.9387 (4)0.9656 (3)0.0586 (14)
H67A−0.34510.96300.97080.088*
H67B−0.24810.92830.91910.088*
H67C−0.22640.98460.96780.088*
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
H33B−0.15291.18030.59610.078*0.50
H33C−0.16211.16720.67800.078*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
H35C−0.27930.97260.61750.116*0.50
H35D−0.15461.00130.59260.116*0.50
H35E−0.23001.07670.56440.116*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
H43C−0.24300.55270.95210.074*0.50
H43D−0.24790.59021.01800.074*0.50
C44'−0.1002 (12)0.5566 (14)0.9692 (12)0.086 (3)0.50
H44D−0.10990.49171.00250.129*0.50
H44E−0.06250.59740.98430.129*0.50
H44F−0.05880.55830.92040.129*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
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)
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—C3−21.7 (4)O8—Cd2—N4—C34'−46.1 (9)
O3i—Na1—O1—C3142.8 (2)N3—Cd2—N4—C34'−0.9 (8)
O5i—Na1—O1—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—C382.5 (3)O9—Cd2—N4—C35175.7 (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—C272.0 (4)O12—Cd2—N4—C3565.5 (6)
O2—Na1—O1—C2169.9 (4)O11—Cd2—N4—C35114.7 (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—C5595.0 (8)
N1—Cd1—O2—C8−15.1 (3)N6—Cd3—N5—C55−172.0 (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—C56−81.7 (9)
N2—Cd1—O2—Na1166.4 (3)N6—Cd3—N5—C5611.3 (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—C8134.7 (2)O15—Cd3—N6—C591.6 (6)
O1—Na1—O2—C832.8 (2)O14—Cd3—N6—C59122.7 (6)
O4i—Na1—O2—C8−38.6 (3)O17—Cd3—N6—C59−105.7 (6)
O5—Na1—O2—Cd19.74 (12)N5—Cd3—N6—C59147.2 (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—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—C58−64.9 (8)
O6—Cd1—O3—C19−83.7 (3)O17—Cd3—N6—C5866.7 (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—C1166.2 (4)
N2—Cd1—O3—Na1i148.1 (2)Na1—O1—C2—C1−38.7 (6)
N1—Cd1—O3—Na1i−161.6 (2)C2—O1—C3—C49.2 (5)
O6—Cd1—O3—Na1i54.13 (16)Na1—O1—C3—C4−149.98 (19)
O5—Cd1—O3—Na1i9.56 (12)C2—O1—C3—C8−168.8 (4)
O3i—Na1—O5—C22−91.2 (4)Na1—O1—C3—C832.0 (3)
O5i—Na1—O5—C22−171.5 (4)O1—C3—C4—C5−177.9 (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—C22−23.9 (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—Na1i−104.21 (12)Cd1—O2—C8—C710.1 (4)
O1—Na1—O5—Na1i−114.8 (2)Na1—O2—C8—C7148.72 (19)
O4i—Na1—O5—Na1i147.57 (12)Cd1—O2—C8—C3−168.0 (2)
O3i—Na1—O5—Cd1175.82 (10)Na1—O2—C8—C3−29.3 (3)
O5i—Na1—O5—Cd195.57 (12)C6—C7—C8—O2−178.0 (3)
O2—Na1—O5—Cd1−8.64 (10)C9—C7—C8—O26.0 (5)
O1—Na1—O5—Cd1−19.3 (3)C6—C7—C8—C30.0
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—C22127.4 (3)C4—C3—C8—O2178.1 (3)
N2—Cd1—O5—C2262.8 (4)O1—C3—C8—C7178.1 (3)
N1—Cd1—O5—C22−62.5 (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—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—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—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—Na1i160.8 (3)C10'—N1—C10—C11−24 (4)
O6—Cd1—O5—Na1i−136.60 (19)Cd1—N1—C10—C1191.5 (10)
O2—Cd1—O6—C2262.7 (3)C13—N2—C12—C10130.0 (12)
O3—Cd1—O6—C22−58.3 (4)C11'—N2—C12—C1046 (2)
N2—Cd1—O6—C22−139.9 (4)Cd1—N2—C12—C10−62.4 (11)
N1—Cd1—O6—C22145.9 (3)N1—C10—C12—N255.6 (14)
O5—Cd1—O6—C22−0.2 (3)C11—C10—C12—N2−57.0 (15)
O11—Na2—O7—C2619.7 (4)C12—N2—C13—C14164.0 (9)
O14—Na2—O7—C26−141.1 (2)C11'—N2—C13—C14−170.8 (9)
O8—Na2—O7—C2630.1 (2)Cd1—N2—C13—C14−0.1 (14)
O18—Na2—O7—C26130.3 (3)N2—C13—C14—C15−174.4 (8)
O13'—Na2—O7—C26−80.2 (3)N2—C13—C14—C197.7 (12)
O13—Na2—O7—C26−77.8 (3)C19—C14—C15—C160.0
O11—Na2—O7—C25163.6 (3)C13—C14—C15—C16−178.1 (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—C25−85.9 (4)C20—O4—C18—C19−177.5 (3)
O13'—Na2—O7—C2563.6 (4)Na1i—O4—C18—C19−34.2 (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—C31−88.9 (3)C16—C17—C18—C190.0
N4—Cd2—O8—C3154.4 (4)Cd1—O3—C19—C18170.7 (2)
O11—Cd2—O8—C31−135.6 (3)Na1i—O3—C19—C1836.4 (3)
O9—Cd2—O8—Na2−67.66 (14)Cd1—O3—C19—C14−7.8 (4)
N3—Cd2—O8—Na2153.5 (2)Na1i—O3—C19—C14−142.12 (19)
O12—Cd2—O8—Na252.99 (15)O4—C18—C19—O31.9 (3)
N4—Cd2—O8—Na2−163.7 (3)C17—C18—C19—O3−178.5 (3)
O11—Cd2—O8—Na26.37 (12)O4—C18—C19—C14−179.5 (3)
O11—Na2—O8—C31141.9 (3)C17—C18—C19—C140.0
O18—Na2—O8—C31−131.7 (3)C15—C14—C19—O3178.4 (3)
O13'—Na2—O8—C3143.8 (4)C13—C14—C19—O3−3.7 (6)
O7—Na2—O8—C31−32.1 (2)C15—C14—C19—C180.0
O13—Na2—O8—C3152.0 (4)C13—C14—C19—C18177.9 (5)
O11—Na2—O8—Cd2−6.76 (12)C18—O4—C20—C21−177.1 (3)
O18—Na2—O8—Cd279.70 (16)Na1i—O4—C20—C2146.4 (5)
O13'—Na2—O8—Cd2−104.9 (4)Cd1—O6—C22—O50.3 (5)
O7—Na2—O8—Cd2179.28 (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—O696.1 (6)
N3—Cd2—O9—C42−51.2 (5)Cd1—O5—C22—O6−0.3 (5)
O12—Cd2—O9—C4292.5 (4)Na1—O5—C22—C2382.7 (6)
N4—Cd2—O9—C42−5.1 (4)Na1i—O5—C22—C23−84.8 (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—Na3−54.56 (18)C25—O7—C26—C274.5 (5)
N4—Cd2—O9—Na3−152.1 (2)Na2—O7—C26—C27149.8 (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—C4232.8 (3)C31—C26—C27—C280.0
O18—Na3—O9—C42131.3 (3)C26—C27—C28—C290.0
O16—Na3—O9—C42−42.5 (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—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—Cd2112.35 (15)Cd2—O8—C31—C26168.7 (2)
O15—Na3—O10—C41136.5 (3)Na2—O8—C31—C2630.9 (3)
O9—Na3—O10—C41−31.2 (3)C29—C30—C31—O8177.4 (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—C260.0
O16—Na3—O10—C4175.8 (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—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—C30−165.7 (8)
O15—Na3—O10—C43−21.8 (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—N3−175.8 (6)
O18—Na3—O10—C4365.7 (8)C31—C30—C32—N33.1 (10)
O16—Na3—O10—C43−82.5 (8)C32—N3—C33—C3474.7 (12)
O14—Na2—O11—C4584.8 (4)C33'—N3—C33—C34−167 (2)
O8—Na2—O11—C45−87.5 (4)Cd2—N3—C33—C34−97.3 (10)
O18—Na2—O11—C45166.9 (4)C32—N3—C33—C35−164.7 (8)
O13'—Na2—O11—C4516.9 (4)C33'—N3—C33—C35−46.9 (13)
O7—Na2—O11—C45−78.0 (5)Cd2—N3—C33—C3523.2 (11)
O13—Na2—O11—C4519.3 (4)C34—C33—C35—N469.7 (13)
O14—Na2—O11—Na3−84.33 (13)N3—C33—C35—N4−55.1 (12)
O8—Na2—O11—Na3103.34 (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—C3361.1 (9)
O7—Na2—O11—Na3112.9 (2)C34'—N4—C36—C37155.9 (9)
O13—Na2—O11—Na3−149.9 (2)C35—N4—C36—C37−170.7 (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—Cd2−99.48 (13)N4—C36—C37—C42−4.6 (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—C45−83.0 (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—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—Na284.88 (15)C43—O10—C41—C42−175.7 (9)
O9—Na3—O11—Na2−107.39 (13)Na3—O10—C41—C4228.7 (4)
O10—Na3—O11—Na2−112.3 (3)C39—C40—C41—O10−179.3 (5)
O18—Na3—O11—Na22.20 (13)C39—C40—C41—C420.0
O16—Na3—O11—Na2152.51 (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—C375.4 (5)
O10—Na3—O11—Cd2−14.3 (3)Na3—O9—C42—C37150.1 (3)
O18—Na3—O11—Cd2100.21 (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—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—C45−65.1 (4)C38—C37—C42—C410.0
O9—Cd2—O11—Na2103.45 (14)C36—C37—C42—C41−179.3 (5)
O8—Cd2—O11—Na2−6.40 (12)C41—O10—C43—C44166.7 (12)
N3—Cd2—O11—Na2−67.8 (3)C43'—O10—C43—C44168 (4)
O12—Cd2—O11—Na2−129.40 (19)Na3—O10—C43—C44−39.4 (18)
N4—Cd2—O11—Na2165.0 (3)Cd2—O12—C45—O110.9 (6)
O9—Cd2—O11—Na39.84 (13)Cd2—O12—C45—C46−178.9 (5)
O8—Cd2—O11—Na3−100.02 (13)Na2—O11—C45—O1297.3 (6)
N3—Cd2—O11—Na3−161.4 (2)Na3—O11—C45—O12−98.5 (6)
O12—Cd2—O11—Na3137.0 (2)Cd2—O11—C45—O12−0.8 (5)
N4—Cd2—O11—Na371.4 (3)Na2—O11—C45—C46−82.8 (6)
O9—Cd2—O12—C4556.5 (4)Na3—O11—C45—C4681.3 (7)
O8—Cd2—O12—C45−61.3 (4)Cd2—O11—C45—C46179.0 (5)
N3—Cd2—O12—C45−147.0 (3)C49—O13—C48—C4776.3 (19)
N4—Cd2—O12—C45139.9 (4)Na2—O13—C48—C47−91.8 (11)
O11—Cd2—O12—C45−0.5 (3)C48—O13—C49—O13'−103 (4)
O11—Na2—O13—C49125.7 (8)Na2—O13—C49—O13'65 (3)
O14—Na2—O13—C4929.5 (6)C48—O13—C49—C50−11.0 (19)
O8—Na2—O13—C49−153.8 (7)Na2—O13—C49—C50157.3 (3)
O18—Na2—O13—C4932.7 (12)C48—O13—C49—C54158.7 (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—C510.0
O14—Na2—O13—C48−159.2 (10)O13—C49—C50—C51169.4 (8)
O8—Na2—O13—C4817.5 (9)C49—C50—C51—C520.0
O18—Na2—O13—C48−156.0 (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—C55−175.5 (5)
O15—Cd3—O14—C54135.1 (4)Cd3—O14—C54—C537.0 (5)
O17—Cd3—O14—C54−109.5 (4)Na2—O14—C54—C53−159.0 (2)
N6—Cd3—O14—C5421.5 (6)Cd3—O14—C54—C49−174.6 (3)
N5—Cd3—O14—C54−2.0 (4)Na2—O14—C54—C4919.5 (4)
O15—Cd3—O14—Na2−57.65 (18)C52—C53—C54—O14178.4 (4)
O17—Cd3—O14—Na257.77 (19)C55—C53—C54—O14−6.6 (6)
N6—Cd3—O14—Na2−171.2 (3)C52—C53—C54—C490.0
N5—Cd3—O14—Na2165.2 (2)C55—C53—C54—C49174.9 (6)
O11—Na2—O14—C54−116.5 (3)O13'—C49—C54—O14−5.0 (8)
O18—Na2—O14—C54155.2 (3)C50—C49—C54—O14−178.6 (4)
O13'—Na2—O14—C54−18.1 (4)O13—C49—C54—O1411.4 (8)
O7—Na2—O14—C5452.5 (3)O13'—C49—C54—C53173.6 (8)
O13—Na2—O14—C54−26.5 (4)C50—C49—C54—C530.0
O11—Na2—O14—Cd374.19 (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—Cd3172.6 (4)C56'—N5—C55—C53−164.9 (11)
O7—Na2—O14—Cd3−116.81 (16)Cd3—N5—C55—C535.2 (14)
O13—Na2—O14—Cd3164.2 (4)C52—C53—C55—N5175.5 (8)
O14—Cd3—O15—C65−152.4 (3)C54—C53—C55—N50.3 (12)
O17—Cd3—O15—C6596.5 (4)C55—N5—C56—C58−157.2 (11)
N6—Cd3—O15—C650.6 (4)C56'—N5—C56—C58147 (6)
N5—Cd3—O15—C65−51.3 (4)Cd3—N5—C56—C5819.7 (15)
O14—Cd3—O15—Na352.04 (18)C55—N5—C56—C5789.7 (13)
O17—Cd3—O15—Na3−59.09 (17)C56'—N5—C56—C5734 (5)
N6—Cd3—O15—Na3−154.9 (2)Cd3—N5—C56—C57−93.4 (11)
N5—Cd3—O15—Na3153.2 (2)C59—N6—C58—C56−125.8 (11)
O9—Na3—O15—C6527.2 (8)C58'—N6—C58—C56−47 (3)
O11—Na3—O15—C65132.8 (3)Cd3—N6—C58—C5661.3 (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—N660.4 (14)
O16—Na3—O15—C6534.2 (3)C58'—N6—C59—C60167.3 (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—C601.9 (10)
O10—Na3—O15—Cd3123.03 (17)N6—C59—C60—C61177.6 (6)
O18—Na3—O15—Cd319.70 (15)N6—C59—C60—C65−8.7 (8)
O16—Na3—O15—Cd3−165.37 (18)C65—C60—C61—C620.0
O15—Na3—O16—C64−35.2 (2)C59—C60—C61—C62174.0 (4)
O9—Na3—O16—C64143.3 (3)C60—C61—C62—C630.0
O11—Na3—O16—C64−135.0 (3)C61—C62—C63—C640.0
O10—Na3—O16—C6478.8 (3)C66—O16—C64—C639.2 (5)
O18—Na3—O16—C64−25.6 (4)Na3—O16—C64—C63−148.61 (19)
O15—Na3—O16—C66170.0 (5)C66—O16—C64—C65−166.8 (4)
O9—Na3—O16—C66−11.6 (5)Na3—O16—C64—C6535.4 (3)
O11—Na3—O16—C6670.1 (5)C62—C63—C64—O16−175.9 (4)
O10—Na3—O16—C66−76.1 (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—C64−28.9 (3)
O14—Cd3—O17—C68−63.4 (4)Cd3—O15—C65—C60−6.5 (5)
N6—Cd3—O17—C68138.5 (4)Na3—O15—C65—C60147.1 (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—O15176.2 (3)
O14—Na2—O18—C68−70.6 (5)O16—C64—C65—C60176.2 (3)
O8—Na2—O18—C68112.9 (5)C63—C64—C65—C600.0
O13'—Na2—O18—C68−58.7 (9)C61—C60—C65—O15−175.8 (3)
O7—Na2—O18—C6845.0 (5)C59—C60—C65—O1510.8 (4)
O13—Na2—O18—C68−73.6 (8)C61—C60—C65—C640.0
O11—Na2—O18—Na32.16 (13)C59—C60—C65—C64−173.4 (4)
O14—Na2—O18—Na399.18 (15)C64—O16—C66—C67165.2 (4)
O8—Na2—O18—Na3−77.36 (15)Na3—O16—C66—C67−42.3 (6)
O13'—Na2—O18—Na3111.1 (7)Na2—O18—C68—O1784.6 (7)
O7—Na2—O18—Na3−145.18 (13)Na3—O18—C68—O17−79.3 (9)
O13—Na2—O18—Na396.2 (6)Na2—O18—C68—C69−95.3 (8)
O15—Na3—O18—C6860.7 (6)Na3—O18—C68—C69100.8 (7)
O9—Na3—O18—C68−116.5 (6)Cd3—O17—C68—O181.7 (7)
O11—Na3—O18—C68165.4 (6)Cd3—O17—C68—C69−178.3 (6)
O10—Na3—O18—C68−45.9 (6)C70'—O19—C70—C7161 (2)
O16—Na3—O18—C6851.9 (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—Na275.91 (16)O13—C49—O13'—C48'81 (4)
O11—Na3—O18—Na2−2.16 (13)C50—C49—O13'—Na2162.5 (4)
O10—Na3—O18—Na2146.55 (16)C54—C49—O13'—Na2−11.0 (10)
O16—Na3—O18—Na2−115.7 (3)O13—C49—O13'—Na2−100 (4)
O2—Cd1—N1—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'—C49−169.9 (8)
O6—Cd1—N1—C9−94.6 (7)O18—Na2—O13'—C491.6 (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'—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—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—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—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—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—C12−172.1 (7)N1—C10'—C11'—N248.1 (15)
N1—Cd1—N2—C1241.3 (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—C3298.4 (7)N3—C33'—C34'—N462.0 (11)
N4—Cd2—N3—C32−164.5 (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—C33−90.8 (7)C55—N5—C56'—C57'77.9 (16)
N4—Cd2—N3—C336.2 (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—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—C36−109.4 (7)N5—C56'—C58'—N6−39.9 (17)
O11—Cd2—N4—C36−60.2 (8)C57'—C56'—C58'—N686.6 (17)
O9—Cd2—N4—C34'−150.9 (8)C70—O19—C70'—C71'−108 (3)
D—H···AD—HH···AD···AD—H···A
O19—H19···O170.841.992.730 (7)146
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A D—HH⋯A DA D—H⋯A
O19—H19⋯O170.841.992.730 (7)146
  3 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  6,6'-Dieth-oxy-2,2'-[propane-1,2-diyl-bis(nitrilo-methyl-idyne)]diphenol.

Authors:  Zhen Jia
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-02-28

3.  A second tricilinc polymorph of 6,6'-dieth-oxy-2,2'-[propane-1,2-diylbis(nitrilo-methyl-idyne)]diphenol.

Authors:  Hoong-Kun Fun; Reza Kia; Hadi Kargar; Arezoo Jamshidvand
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-03-11
  3 in total

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