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Acta Cryst. (2007). E63, m2263-m2264    [ doi:10.1107/S1600536807037087 ]

catena-Poly[[[diaqua(3-nitrobenzoato-[kappa]2O,O')erbium(III)]-di-[mu]-3-nitrobenzoato-[kappa]4O:O'] 2,2'-diamino-4,4'-bi-1,3-thiazole]

B.-X. Liu, G.-H. Chen and L.-J. Zhang

Abstract top

In the title compound, {[Er(C7H4NO4)3(H2O)2]·C6H6N4S2}n, the ErIII ion displays a distorted tetragonal-antiprismatic coordination geometry, formed by five 3-nitrobenzoate anions and two water molecules. Among the three crystallographically independent nitrobenzoate anions, one chelates an ErIII ion and two bridge adjacent ErIII ions to form a one-dimensional polymeric chain extending along the a axis. The uncoordinated diaminobithiazole molecules are centrosymmetric and link with the ErIII complex via hydrogen bonding.

Comment top

As part of our ongoing investigation on metal complexes with diaminobithiazole (DABT) ligand (Wu et al., 2003; Luo et al., 2004; Liu & Xu, 2004), the title ErIII complex was recently prepared and its X-ray structure is presented here.

The molecular structure of the title compound is shown in Fig. 1. The ErIII has a distorted tetragonal antiprism coordination geometry (Table 1), formed by five 3-nitrobenzoate anions and two water molecules. One 3-nitrobenzoate anion chelates to ErIII ion by the carboxyl group, another four 3-nitrobenzoate anions bridge ErIII ions to form the polymeric complex chain. The C17-carboxyl group makes a dihedral angle of 28.2 (3)° with the benzene ring. The C2-carboxylate group and C37-carboxyl group make different dihedral angles with the benzene rings, 2.4 (4) and 17.5 (6)°, respectively. The average bond length 2.272 (3) Å of Er—Obridging is shorter than average Er—Ochelating bond length of 2.436 (3) Å.

The DABT molecules located on individual inversion centers display a trans configuration, which agrees with that found in a uncoordinated DABT (Liu et al., 2003). The DABT molecules linked two neighboring complex to form the supra-molecular chains by N—H···O and O—H···N hydrogen bonding (Fig. 1., Table 2). This bridging feature of DABT molecule agrees with that found in (C6H8N4S2)2+.2(C6H7N4S2)+.4(C7H4NO4)− reported previously (Liu et al., 2005).

Related literature top

For general background, see: Wu et al. (2003); Luo et al. (2004); Liu & Xu (2004). For related structures, see: Liu et al. (2003, 2005).

Experimental top

An ethanol solution (20 ml) containing diaminobithiazole (DABT) (0.23 g, 1.14 mmol) and ErCl3.6H2O (0.22 g, 0.57 mmol) was mixed with an aqueous solution (10 ml) of 3-nitrobenzoic acid (0.19 g, 1.14 mmol) and NaOH (0.05 g, 1.14 mmol). The mixture was refluxed for 6 h. After cooling to room temperature the solution was filtered. Single crystals of the title compound were obtained from the filtrate after 7 d.

Refinement top

Aromatic H atoms were placed in calculated positions with C—H = 0.93 Å and were included in the final cycles of refinement in riding mode with Uiso(H) = 1.2Ueq(C). H atoms of amino groups and water molecules were located in a difference Fourier map and refined as riding in their as-found relative positions with Uiso(H) = 1.2Ueq(N,O).

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Figures top
[Figure 1] Fig. 1. The molecular structure of the title compound with 30% probability displacement ellipsoids (arbitrary spheres for H atoms), dashed lines showing the hydrogen bonding [symmetry codes: (i) −x,1 − y,1 − z; (ii) 1 − x, 1 − y, 1 − z; (iii) −x, 2 − y, 1 − z; (iv) x, 1 + y, z; (v) −2 − x, 1 − y, −z].
catena-Poly[[[diaqua(3-nitrobenzoato-κ2O,O')erbium(III)]-di-µ-3-\ nitrobenzoato-κ4O:O'] 2,2'-diamino-4,4'-bi-1,3-thiazole] top
Crystal data top
[Er(C7H4NO4)3(H2O)2]·C6H6N4S2Z = 2
Mr = 899.90F000 = 890
Triclinic, P1Dx = 1.814 Mg m−3
Hall symbol: -P 1Mo Kα radiation
λ = 0.71073 Å
a = 9.6739 (7) ÅCell parameters from 5670 reflections
b = 12.993 (1) Åθ = 2.0–25.0º
c = 14.5927 (11) ŵ = 2.75 mm−1
α = 68.148 (1)ºT = 295 (2) K
β = 86.352 (1)ºPrism, red
γ = 75.553 (1)º0.20 × 0.17 × 0.14 mm
V = 1647.7 (2) Å3
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer		5731 independent reflections
Radiation source: fine-focus sealed tube5127 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.022
Detector resolution: 10.0 pixels mm-1θmax = 25.0º
T = 295(2) Kθmin = 2.1º
ω scansh = −9→11
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)		k = −12→15
Tmin = 0.560, Tmax = 0.680l = −16→17
8623 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.032H-atom parameters constrained
wR(F2) = 0.066  w = 1/[σ2(Fo2) + (0.0253P)2 + 0.8606P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.001
5731 reflectionsΔρmax = 0.56 e Å−3
460 parametersΔρmin = −0.73 e Å−3
Primary atom site location: structure-invariant direct methodsExtinction correction: none
Crystal data top
[Er(C7H4NO4)3(H2O)2]·C6H6N4S2γ = 75.553 (1)º
Mr = 899.90V = 1647.7 (2) Å3
Triclinic, P1Z = 2
a = 9.6739 (7) ÅMo Kα
b = 12.993 (1) ŵ = 2.75 mm−1
c = 14.5927 (11) ÅT = 295 (2) K
α = 68.148 (1)º0.20 × 0.17 × 0.14 mm
β = 86.352 (1)º
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer		5731 independent reflections
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)		5127 reflections with I > 2σ(I)
Tmin = 0.560, Tmax = 0.680Rint = 0.022
8623 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.032460 parameters
wR(F2) = 0.066H-atom parameters constrained
S = 1.04Δρmax = 0.56 e Å−3
5731 reflectionsΔρmin = −0.73 e Å−3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Er0.23836 (2)0.534282 (16)0.488335 (14)0.02794 (7)
O10.0653 (3)0.7073 (2)0.4698 (2)0.0404 (8)
H1A−0.01400.69840.46540.048*
H1B0.06300.74450.50340.048*
O20.3274 (3)0.6254 (3)0.5816 (2)0.0411 (8)
H2A0.40530.59420.60990.049*
H2B0.30580.69200.57760.049*
O110.3646 (3)0.4181 (3)0.3984 (2)0.0411 (8)
O120.2065 (3)0.3474 (2)0.5022 (2)0.0378 (7)
O130.3152 (4)−0.0827 (3)0.5920 (3)0.0612 (10)
O140.3511 (4)−0.1456 (3)0.4731 (3)0.0708 (12)
O210.0899 (3)0.5813 (3)0.3549 (2)0.0439 (8)
O22−0.1017 (3)0.5123 (3)0.3786 (2)0.0446 (8)
O23−0.4305 (5)0.6104 (5)0.1072 (4)0.1089 (19)
O24−0.4168 (5)0.7462 (4)−0.0301 (3)0.1030 (17)
O310.3488 (3)0.6566 (3)0.3733 (2)0.0420 (8)
O320.5808 (3)0.5949 (3)0.4063 (2)0.0453 (8)
O330.7828 (6)1.0268 (5)0.1239 (4)0.124 (2)
O340.8555 (5)0.8901 (5)0.2628 (4)0.0907 (15)
N110.3339 (4)−0.0681 (4)0.5054 (4)0.0508 (11)
N21−0.3713 (6)0.6810 (5)0.0532 (4)0.0677 (15)
N310.7672 (6)0.9441 (5)0.1964 (4)0.0699 (14)
N410.0331 (4)0.8453 (3)0.5768 (3)0.0332 (8)
N420.0566 (5)0.6783 (3)0.7180 (3)0.0520 (11)
H42A0.07930.62830.69010.062*
H42B0.06190.65400.77980.062*
N51−0.8833 (4)0.5964 (3)−0.0659 (3)0.0472 (10)
N52−0.6912 (5)0.6844 (4)−0.0938 (4)0.0840 (17)
H52A−0.60390.6718−0.07330.101*
H52B−0.71970.7411−0.14940.101*
S41−0.00548 (15)0.88246 (11)0.73874 (9)0.0470 (3)
S51−0.70468 (15)0.51627 (13)0.08145 (11)0.0623 (4)
C110.3284 (5)0.2406 (4)0.4055 (3)0.0366 (11)
C120.3083 (4)0.1363 (4)0.4694 (4)0.0368 (11)
H120.27380.12690.53220.044*
C130.3416 (5)0.0458 (4)0.4361 (4)0.0421 (12)
C140.3832 (6)0.0586 (5)0.3419 (4)0.0569 (15)
H140.3995−0.00250.32070.068*
C150.4004 (6)0.1631 (5)0.2796 (4)0.0625 (16)
H150.42830.17370.21520.075*
C160.3765 (5)0.2529 (4)0.3121 (4)0.0468 (12)
H160.39310.32250.27040.056*
C170.2972 (5)0.3413 (4)0.4373 (3)0.0359 (11)
C21−0.0676 (5)0.6362 (4)0.2196 (3)0.0325 (10)
C22−0.1923 (5)0.6271 (4)0.1846 (3)0.0378 (11)
H22−0.24630.57950.22610.045*
C23−0.2346 (6)0.6900 (4)0.0871 (4)0.0494 (13)
C24−0.1618 (7)0.7615 (5)0.0232 (4)0.0625 (16)
H24−0.19470.8034−0.04180.075*
C25−0.0383 (7)0.7705 (5)0.0570 (4)0.0637 (16)
H250.01500.81770.01410.076*
C260.0088 (6)0.7088 (4)0.1561 (4)0.0506 (13)
H260.09160.71690.17880.061*
C27−0.0222 (4)0.5716 (4)0.3263 (3)0.0309 (10)
C310.4937 (5)0.7748 (4)0.2790 (3)0.0324 (10)
C320.6194 (5)0.8086 (4)0.2749 (3)0.0384 (11)
H320.69270.76530.32190.046*
C330.6337 (6)0.9073 (4)0.2003 (4)0.0456 (12)
C340.5288 (7)0.9735 (5)0.1300 (4)0.0635 (16)
H340.54151.04010.08020.076*
C350.4040 (7)0.9397 (5)0.1343 (4)0.0663 (17)
H350.33140.98350.08690.080*
C360.3857 (5)0.8404 (4)0.2091 (4)0.0502 (13)
H360.30080.81820.21210.060*
C370.4740 (5)0.6664 (3)0.3589 (3)0.0297 (9)
C410.0016 (4)0.9632 (3)0.5521 (3)0.0314 (10)
C42−0.0232 (5)0.9975 (4)0.6293 (3)0.0407 (11)
H42−0.04681.07340.62400.049*
C430.0330 (5)0.7925 (4)0.6719 (3)0.0365 (11)
C51−0.9334 (5)0.5121 (4)0.0086 (3)0.0415 (11)
C52−0.8513 (5)0.4608 (5)0.0911 (4)0.0544 (14)
H52−0.87100.40250.14680.065*
C53−0.7648 (6)0.6076 (4)−0.0381 (4)0.0516 (13)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Er0.02554 (11)0.02397 (11)0.03386 (12)−0.00788 (8)−0.00287 (8)−0.00838 (8)
O10.0322 (17)0.0376 (18)0.056 (2)−0.0026 (14)−0.0047 (15)−0.0251 (16)
O20.0345 (17)0.0352 (18)0.058 (2)−0.0059 (14)−0.0066 (15)−0.0228 (16)
O110.0404 (18)0.0341 (18)0.054 (2)−0.0135 (15)0.0042 (15)−0.0201 (16)
O120.0384 (18)0.0296 (17)0.0514 (19)−0.0152 (14)0.0035 (15)−0.0176 (15)
O130.051 (2)0.043 (2)0.080 (3)−0.0158 (18)−0.005 (2)−0.008 (2)
O140.063 (2)0.034 (2)0.124 (4)−0.0105 (18)−0.001 (2)−0.039 (2)
O210.0432 (19)0.042 (2)0.0489 (19)−0.0117 (15)−0.0143 (16)−0.0164 (16)
O220.0453 (19)0.049 (2)0.0373 (18)−0.0163 (16)0.0048 (15)−0.0105 (16)
O230.084 (4)0.136 (5)0.108 (4)−0.049 (3)−0.039 (3)−0.025 (4)
O240.115 (4)0.098 (4)0.077 (3)0.009 (3)−0.060 (3)−0.024 (3)
O310.0346 (18)0.0390 (19)0.0487 (19)−0.0168 (15)0.0032 (15)−0.0073 (16)
O320.0420 (19)0.0265 (17)0.056 (2)−0.0037 (15)−0.0204 (16)−0.0017 (15)
O330.148 (5)0.100 (4)0.128 (4)−0.095 (4)0.034 (4)−0.011 (4)
O340.085 (3)0.102 (4)0.113 (4)−0.063 (3)0.011 (3)−0.047 (3)
N110.030 (2)0.037 (3)0.084 (4)−0.0081 (19)−0.007 (2)−0.020 (3)
N210.069 (4)0.068 (4)0.068 (4)0.005 (3)−0.032 (3)−0.035 (3)
N310.087 (4)0.063 (4)0.080 (4)−0.051 (3)0.023 (3)−0.032 (3)
N410.036 (2)0.031 (2)0.033 (2)−0.0119 (16)0.0000 (16)−0.0103 (17)
N420.081 (3)0.031 (2)0.037 (2)−0.012 (2)0.004 (2)−0.0067 (19)
N510.048 (3)0.043 (2)0.047 (2)−0.015 (2)−0.006 (2)−0.009 (2)
N520.062 (3)0.083 (4)0.084 (4)−0.035 (3)−0.013 (3)0.009 (3)
S410.0646 (8)0.0419 (7)0.0350 (6)−0.0115 (6)0.0013 (6)−0.0157 (6)
S510.0514 (8)0.0658 (10)0.0603 (9)−0.0205 (7)−0.0158 (7)−0.0058 (7)
C110.035 (3)0.026 (2)0.046 (3)−0.0019 (19)−0.011 (2)−0.012 (2)
C120.030 (2)0.031 (3)0.052 (3)−0.0052 (19)−0.004 (2)−0.019 (2)
C130.034 (3)0.028 (3)0.062 (3)−0.006 (2)−0.010 (2)−0.013 (2)
C140.061 (4)0.048 (3)0.073 (4)−0.007 (3)−0.011 (3)−0.037 (3)
C150.086 (4)0.056 (4)0.049 (3)−0.010 (3)−0.005 (3)−0.026 (3)
C160.058 (3)0.034 (3)0.045 (3)−0.009 (2)−0.013 (2)−0.010 (2)
C170.031 (2)0.029 (2)0.047 (3)−0.004 (2)−0.011 (2)−0.013 (2)
C210.037 (2)0.028 (2)0.033 (2)−0.0051 (19)0.0001 (19)−0.013 (2)
C220.039 (3)0.035 (3)0.039 (3)−0.005 (2)−0.004 (2)−0.016 (2)
C230.057 (3)0.043 (3)0.045 (3)−0.001 (3)−0.018 (3)−0.016 (3)
C240.096 (5)0.046 (3)0.035 (3)−0.007 (3)−0.012 (3)−0.008 (3)
C250.089 (5)0.048 (3)0.046 (3)−0.025 (3)0.015 (3)−0.005 (3)
C260.057 (3)0.043 (3)0.055 (3)−0.020 (3)0.003 (3)−0.017 (3)
C270.029 (2)0.027 (2)0.036 (2)−0.0031 (19)−0.001 (2)−0.014 (2)
C310.036 (2)0.025 (2)0.034 (2)−0.0071 (19)−0.0001 (19)−0.0084 (19)
C320.043 (3)0.030 (3)0.044 (3)−0.010 (2)0.003 (2)−0.015 (2)
C330.061 (3)0.039 (3)0.048 (3)−0.027 (3)0.016 (3)−0.020 (2)
C340.099 (5)0.038 (3)0.047 (3)−0.027 (3)0.011 (3)−0.002 (3)
C350.080 (4)0.049 (3)0.051 (3)−0.012 (3)−0.019 (3)0.004 (3)
C360.046 (3)0.045 (3)0.049 (3)−0.010 (2)−0.008 (2)−0.004 (3)
C370.035 (3)0.026 (2)0.033 (2)−0.0092 (19)−0.001 (2)−0.0144 (19)
C410.029 (2)0.028 (2)0.038 (2)−0.0084 (19)0.0013 (19)−0.012 (2)
C420.050 (3)0.030 (3)0.041 (3)−0.009 (2)−0.004 (2)−0.012 (2)
C430.040 (3)0.034 (3)0.040 (3)−0.012 (2)0.001 (2)−0.017 (2)
C510.040 (3)0.039 (3)0.041 (3)−0.008 (2)−0.002 (2)−0.009 (2)
C520.050 (3)0.054 (3)0.052 (3)−0.018 (3)−0.004 (3)−0.008 (3)
C530.048 (3)0.045 (3)0.054 (3)−0.014 (3)−0.003 (3)−0.008 (3)
Geometric parameters (Å, °) top
Er—O12.378 (3)S51—C521.721 (5)
Er—O22.419 (3)S51—C531.742 (5)
Er—O112.417 (3)C11—C161.376 (6)
Er—O122.455 (3)C11—C121.382 (6)
Er—O212.293 (3)C11—C171.502 (6)
Er—O22i2.254 (3)C12—C131.392 (6)
Er—O312.262 (3)C12—H120.9300
Er—O32ii2.280 (3)C13—C141.368 (7)
Er—C172.791 (4)C14—C151.369 (8)
O1—H1A0.8137C14—H140.9300
O1—H1B0.8020C15—C161.378 (7)
O2—H2A0.8155C15—H150.9300
O2—H2B0.8188C16—H160.9300
O11—C171.265 (5)C21—C261.379 (6)
O12—C171.261 (5)C21—C221.387 (6)
O13—N111.214 (5)C21—C271.500 (6)
O14—N111.235 (5)C22—C231.379 (6)
O21—C271.238 (5)C22—H220.9300
O22—C271.245 (5)C23—C241.351 (8)
O22—Eri2.254 (3)C24—C251.368 (8)
O23—N211.207 (7)C24—H240.9300
O24—N211.227 (6)C25—C261.407 (7)
O31—C371.246 (5)C25—H250.9300
O32—C371.242 (5)C26—H260.9300
O32—Erii2.280 (3)C31—C361.379 (6)
O33—N311.229 (6)C31—C321.383 (6)
O34—N311.209 (6)C31—C371.504 (6)
N11—C131.467 (6)C32—C331.371 (6)
N21—C231.487 (7)C32—H320.9300
N31—C331.476 (7)C33—C341.364 (7)
N41—C431.299 (5)C34—C351.375 (8)
N41—C411.392 (5)C34—H340.9300
N42—C431.347 (5)C35—C361.387 (7)
N42—H42A0.8667C35—H350.9300
N42—H42B0.8371C36—H360.9300
N51—C531.299 (6)C41—C421.346 (6)
N51—C511.388 (6)C41—C41iii1.461 (8)
N52—C531.357 (7)C42—H420.9300
N52—H52A0.8698C51—C521.336 (6)
N52—H52B0.8715C51—C51iv1.457 (9)
S41—C421.716 (5)C52—H520.9300
S41—C431.744 (4)
O22i—Er—O31152.41 (12)C13—C14—C15118.6 (5)
O22i—Er—O32ii84.35 (12)C13—C14—H14120.7
O31—Er—O32ii104.12 (11)C15—C14—H14120.7
O22i—Er—O21105.35 (11)C14—C15—C16120.2 (5)
O31—Er—O2181.29 (11)C14—C15—H15119.9
O32ii—Er—O21148.41 (11)C16—C15—H15119.9
O22i—Er—O175.53 (11)C11—C16—C15120.8 (5)
O31—Er—O181.78 (11)C11—C16—H16119.6
O32ii—Er—O1140.33 (11)C15—C16—H16119.6
O21—Er—O170.92 (10)O12—C17—O11121.3 (4)
O22i—Er—O11129.54 (11)O12—C17—C11120.1 (4)
O31—Er—O1177.98 (11)O11—C17—C11118.6 (4)
O32ii—Er—O1175.16 (11)O12—C17—Er61.6 (2)
O21—Er—O1175.68 (11)O11—C17—Er59.8 (2)
O1—Er—O11143.06 (10)C11—C17—Er177.6 (3)
O22i—Er—O281.49 (11)C26—C21—C22118.9 (4)
O31—Er—O276.92 (11)C26—C21—C27121.4 (4)
O32ii—Er—O270.61 (10)C22—C21—C27119.6 (4)
O21—Er—O2139.80 (11)C23—C22—C21118.7 (5)
O1—Er—O272.82 (10)C23—C22—H22120.6
O11—Er—O2130.44 (10)C21—C22—H22120.6
O22i—Er—O1276.80 (11)C24—C23—C22123.6 (5)
O31—Er—O12130.58 (11)C24—C23—N21119.2 (5)
O32ii—Er—O1275.58 (10)C22—C23—N21117.1 (5)
O21—Er—O1277.55 (10)C23—C24—C25118.0 (5)
O1—Er—O12130.06 (10)C23—C24—H24121.0
O11—Er—O1253.73 (10)C25—C24—H24121.0
O2—Er—O12141.23 (10)C24—C25—C26120.5 (5)
O22i—Er—C17103.32 (13)C24—C25—H25119.7
O31—Er—C17104.25 (13)C26—C25—H25119.7
O32ii—Er—C1774.21 (12)C21—C26—C25120.2 (5)
O21—Er—C1774.30 (11)C21—C26—H26119.9
O1—Er—C17143.33 (11)C25—C26—H26119.9
O11—Er—C1726.90 (12)O21—C27—O22125.5 (4)
O2—Er—C17143.84 (11)O21—C27—C21117.9 (4)
O12—Er—C1726.84 (11)O22—C27—C21116.6 (4)
Er—O1—H1A109.2C36—C31—C32119.9 (4)
Er—O1—H1B124.7C36—C31—C37119.6 (4)
H1A—O1—H1B109.5C32—C31—C37120.5 (4)
Er—O2—H2A118.2C33—C32—C31118.7 (4)
Er—O2—H2B130.3C33—C32—H32120.7
H2A—O2—H2B108.8C31—C32—H32120.7
C17—O11—Er93.3 (3)C34—C33—C32122.6 (5)
C17—O12—Er91.6 (3)C34—C33—N31118.7 (5)
C27—O21—Er145.7 (3)C32—C33—N31118.7 (5)
C27—O22—Eri150.7 (3)C33—C34—C35118.6 (5)
C37—O31—Er135.7 (3)C33—C34—H34120.7
C37—O32—Erii172.3 (3)C35—C34—H34120.7
O13—N11—O14123.1 (5)C34—C35—C36120.3 (5)
O13—N11—C13118.8 (4)C34—C35—H35119.8
O14—N11—C13118.0 (5)C36—C35—H35119.8
O23—N21—O24123.5 (6)C31—C36—C35119.9 (5)
O23—N21—C23119.4 (5)C31—C36—H36120.0
O24—N21—C23117.1 (6)C35—C36—H36120.0
O34—N31—O33124.0 (6)O32—C37—O31124.9 (4)
O34—N31—C33118.6 (5)O32—C37—C31118.8 (4)
O33—N31—C33117.4 (6)O31—C37—C31116.3 (4)
C43—N41—C41110.9 (4)C42—C41—N41114.9 (4)
C43—N42—H42A126.1C42—C41—C41iii126.5 (5)
C43—N42—H42B115.7N41—C41—C41iii118.6 (5)
H42A—N42—H42B117.5C41—C42—S41111.0 (3)
C53—N51—C51110.9 (4)C41—C42—H42124.5
C53—N52—H52A115.5S41—C42—H42124.5
C53—N52—H52B127.2N41—C43—N42124.7 (4)
H52A—N52—H52B117.2N41—C43—S41114.4 (3)
C42—S41—C4388.8 (2)N42—C43—S41120.9 (3)
C52—S51—C5388.2 (2)C52—C51—N51114.7 (4)
C16—C11—C12120.1 (4)C52—C51—C51iv126.3 (6)
C16—C11—C17119.6 (4)N51—C51—C51iv119.0 (5)
C12—C11—C17120.3 (4)C51—C52—S51111.5 (4)
C11—C12—C13117.5 (4)C51—C52—H52124.2
C11—C12—H12121.3S51—C52—H52124.2
C13—C12—H12121.3N51—C53—N52124.9 (5)
C14—C13—C12122.7 (5)N51—C53—S51114.6 (4)
C14—C13—N11118.8 (5)N52—C53—S51120.4 (4)
C12—C13—N11118.5 (5)
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) −x, −y+2, −z+1; (iv) −x−2, −y+1, −z.
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···O12i0.812.072.857 (4)163
O1—H1B···N410.801.942.737 (5)173
O2—H2A···O11ii0.822.192.903 (4)146
O2—H2B···O14v0.822.232.864 (5)135
N42—H42A···O22i0.872.353.208 (6)170
N42—H42B···N51vi0.842.152.973 (6)169
N52—H52A···O240.872.473.239 (7)148
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (v) x, y+1, z; (vi) x+1, y, z+1.
Table 1
Selected geometric parameters (Å) top
Er—O12.378 (3)Er—O212.293 (3)
Er—O22.419 (3)Er—O22i2.254 (3)
Er—O112.417 (3)Er—O312.262 (3)
Er—O122.455 (3)Er—O32ii2.280 (3)
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1.
Table 2
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···O12i0.812.072.857 (4)163
O1—H1B···N410.801.942.737 (5)173
O2—H2A···O11ii0.822.192.903 (4)146
O2—H2B···O14iii0.822.232.864 (5)135
N42—H42A···O22i0.872.353.208 (6)170
N42—H42B···N51iv0.842.152.973 (6)169
N52—H52A···O240.872.473.239 (7)148
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, y+1, z; (iv) x+1, y, z+1.
Acknowledgements top

The project was supported by the Educational Development Foundation of Shanghai Educational Committee, China (AB0448).

references
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