supplementary materials


pv2601 scheme

Acta Cryst. (2012). E68, m1500-m1501    [ doi:10.1107/S160053681204634X ]

A salen-type trinuclear Zn2Gd complex

Y.-M. Tian, H.-F. Li, B.-L. Han, Q. Zhang and W.-B. Sun

Abstract top

In the trinuclear title complex, di-[mu]-acetato-1:2[kappa]2O:O';2:3[kappa]2O:O'-bis{[mu]-6,6'-dimethoxy-2,2'-[cyclohexane-1,2-diylbis(methanylylidene)]diphenolato}-1:2[kappa]6O1,N,N',O1':O6,O6';2:3[kappa]6O6,O6':O1,N,N',O1'-2-gadolinium(III)-1,3-dizinc hexafluoridophosphate methanol monosolvate monohydrate, [GdZn2(C22H24N2O4)2(CH3COO)2]PF6·CH3OH·H2O, the two ZnII ions are located in the inner N2O2 cavities of two 6,6'-dimethoxy-2,2'-[cyclohexane-1,2-diylbis(methanylylidene)]diphenolate (L) ligands. Both ZnII ions are five-coordinated by two O atoms and two N atoms from the L ligand and one O atom of an acetic acid molecule, giving rise to a square-pyramidal geometry around the ZnII ions. The GdIII ion is nine-coordinated by four O atoms from the outer O2O2 sites of one ligand, and three O atoms from another ligand, in which there is one non-coordinating methoxy O atom. Two further O atom from different acetate ligands complete the nine-coordinate environment.

Comment top

The Schiff base heteronuclear M—Ln complexes (M = transition metal and Ln = rare earth) have attracted much attention for their magnetic properties. Several mutinuclear complexes are reported that have been derived from aromatic salen type Schiff base ligands (Wong et al., 2006; Wang et al., 2009). In this article, we report the preparation and crystal structure of a Zn—Gd—Zn trinuclear coordination complex of the ligand N,N'-bis(3-methoxysalicylidene)propane-1,2-cyclohexanediamine.

The hexadentate Schiff base ligand (L) links Zn and Gd atoms into a trinuclear complex (Fig. 1). The GdIII centre in the complex is nine-coordinated by seven oxygen atoms from ligand L and two oxygen atoms from two acetic acid molecules. The ZnII center is five-coordinated by two nitrogen atoms and two oxygen atoms from the ligand and one oxygen atom from acetic acid and result in a square-pyramidal coordination geometry.

Related literature top

For crystal structures of similar trinuclear complexes of salen-type Schiff base ligands, see: Wong et al. (2006); Wang et al. (2009).

Experimental top

To a 1:1 MeOH/CH2Cl2 solution (20 ml) of the Schiff ligand (L) (0.386 g, 1.0 mmol) was slowly added a solid [Dy(acac)3H2O; acac = acetylacetone] (0.491 g, 1.0 mmol), after stirring for 10 minutes solid [Zn(CH3COO)2H2O] (0.220 g, 1.0 mmol) and NH4PF6 (0.164 g, 1.0 mmol) were added after refluxing and stirring for 1 h, at ambient temperature. After stirring for 5 h, the title complex as yellow solid was collected by filtration and was washed with MeOH; yield = 0.952 g (68%). Single crystals suitable for X-ray determination were obtained by slow diffusion of diethylether into a methanol solution of the powder sample over one week.

Refinement top

H atoms bound to C atoms were placed in calculated positions and treated as riding on their parent atoms, with C—H = 0.93, 0.96, 0.97 and 0.98 Å, for aryl, methyl, methylene and methyne H-atoms, respectively. The Uiso(H) were allowed at 1.5Ueq(C methyl) or 1.2Ueq(C non-methyl). The hydroxyl and water H-atoms were located from a difference map and were included in the refinement with O—H = 0.85 Å and Uiso(H) = 1.2Ueq(hydroxy O) or 1.5Ueq(water O). The command 'ISOR 0.01 013 014 c72' was used to restrain the ADPs and the distance between O13 and C72 was restrain at 1.50(0.01) Å.

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The molecular structure of the title compound showing the atomic numbering and 30% probability displacement ellipsoids.
di-µ-acetato-1:2κ2O:O';2:3κ2O:O'-bis{µ- 6,6'-dimethoxy-2,2'-[cyclohexane-1,2-diylbis(methanylylidene)]diphenolato- 1:2κ6O1,N,N',O1':O6,O6'; 2:3κ6O6,O6':O1,N,N',O1'- 2-gadolinium(III)-1,3-dizinc hexafluoridophosphate methanol monosolvate monohydrate top
Crystal data top
[GdZn2(C22H24N2O4)2(C2H3O2)2]PF6·CH4O·H2OF(000) = 2748
Mr = 1361.97Dx = 1.644 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -p 2ynCell parameters from 25271 reflections
a = 15.8127 (12) Åθ = 3.0–27.5°
b = 20.6405 (16) ŵ = 2.17 mm1
c = 18.5036 (14) ÅT = 296 K
β = 114.369 (1)°Prism, yellow
V = 5501.2 (7) Å30.20 × 0.18 × 0.16 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
13701 independent reflections
Radiation source: fine-focus sealed tube6858 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.066
Detector resolution: 10.000 pixels mm-1θmax = 28.4°, θmin = 1.4°
ω scansh = 2121
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 2727
Tmin = 0.671, Tmax = 0.723l = 2415
39974 measured reflections
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)] = 0.053Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.157H-atom parameters constrained
S = 0.98 w = 1/[σ2(Fo2) + (0.0722P)2]
where P = (Fo2 + 2Fc2)/3
13701 reflections(Δ/σ)max = 0.002
695 parametersΔρmax = 1.02 e Å3
19 restraintsΔρmin = 0.71 e Å3
Crystal data top
[GdZn2(C22H24N2O4)2(C2H3O2)2]PF6·CH4O·H2OV = 5501.2 (7) Å3
Mr = 1361.97Z = 4
Monoclinic, P21/nMo Kα radiation
a = 15.8127 (12) ŵ = 2.17 mm1
b = 20.6405 (16) ÅT = 296 K
c = 18.5036 (14) Å0.20 × 0.18 × 0.16 mm
β = 114.369 (1)°
Data collection top
Rigaku R-AXIS RAPID
diffractometer
13701 independent reflections
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
6858 reflections with I > 2σ(I)
Tmin = 0.671, Tmax = 0.723Rint = 0.066
39974 measured reflectionsθmax = 28.4°
Refinement top
R[F2 > 2σ(F2)] = 0.053H-atom parameters constrained
wR(F2) = 0.157Δρmax = 1.02 e Å3
S = 0.98Δρmin = 0.71 e Å3
13701 reflectionsAbsolute structure: ?
695 parametersFlack parameter: ?
19 restraintsRogers parameter: ?
Special details top

Experimental. Analysis calculated for C49H60Cl0F6GdN4O14PZn2: C, 42.11; H, 4.33; N, 4.01; found: C, 42.01; H, 4.20; N, 3.93%.

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
C150.8093 (5)0.5417 (3)0.8460 (4)0.0542 (15)
C171.0251 (4)0.5705 (3)0.6400 (4)0.0572 (16)
C190.5217 (4)0.3534 (3)0.6962 (4)0.0623 (17)
C200.9052 (5)0.5368 (3)0.8676 (4)0.0579 (16)
C210.9314 (4)0.3318 (3)0.7457 (4)0.0562 (16)
C220.6815 (6)0.5833 (3)0.8827 (5)0.072 (2)
H22A0.66890.60550.92090.086*
C231.0793 (5)0.5207 (3)0.6260 (4)0.0678 (19)
H23A1.13480.53430.62490.081*
C240.9029 (4)0.6117 (3)0.6749 (4)0.0566 (16)
C250.9460 (4)0.5589 (3)0.6535 (4)0.0511 (15)
C260.4880 (4)0.3973 (4)0.7390 (4)0.0695 (19)
H26A0.44560.38070.75720.083*
C270.4768 (6)0.4935 (4)0.8043 (6)0.091 (3)
H27A0.50410.47470.85770.110*
C280.5987 (4)0.3649 (3)0.6782 (4)0.0534 (15)
C290.9993 (5)0.2873 (3)0.7438 (4)0.0678 (19)
C300.5880 (4)0.5536 (3)0.5878 (4)0.0557 (16)
C310.4745 (5)0.2935 (3)0.6750 (5)0.075 (2)
H31A0.42450.28550.68780.091*
C321.0496 (5)0.2956 (3)0.6943 (5)0.077 (2)
H32A1.09690.26610.70130.092*
C331.0239 (5)0.4909 (4)0.8334 (4)0.080 (2)
H33A1.06100.50900.88460.119*
H33B1.03750.51280.79370.119*
H33C1.03760.44560.83330.119*
C340.8923 (4)0.3213 (3)0.8004 (4)0.0589 (16)
C351.1788 (5)0.4331 (4)0.5599 (5)0.079 (2)
H35A1.13200.43820.50620.094*
H35B1.21020.47430.57690.094*
C360.7696 (4)0.4078 (3)0.4995 (4)0.0546 (16)
C370.7737 (5)0.6472 (3)0.6979 (5)0.077 (2)
H37A0.80470.68740.69870.116*
H37B0.76600.64250.74640.116*
H37C0.71400.64710.65390.116*
C380.8443 (6)0.6068 (3)0.9634 (4)0.075 (2)
H38A0.82460.62990.99680.091*
C390.5368 (5)0.5861 (3)0.5091 (4)0.075 (2)
H39A0.47940.60350.50680.112*
H39B0.52390.55510.46730.112*
H39C0.57410.62050.50300.112*
C400.5009 (5)0.2480 (4)0.6365 (5)0.083 (2)
H40A0.46610.21030.61960.099*
C411.0587 (5)0.6350 (4)0.6450 (5)0.086 (2)
H41A1.11230.64300.63730.104*
C420.7775 (5)0.5773 (3)0.8950 (4)0.0636 (18)
C430.7891 (5)0.3628 (4)0.8530 (4)0.083 (2)
H43A0.81710.32720.88830.124*
H43B0.72390.35470.82420.124*
H43C0.79780.40200.88320.124*
C440.9681 (5)0.5663 (3)0.9334 (4)0.0710 (19)
H44A1.03130.56280.94650.085*
C450.5130 (6)0.5643 (4)0.8099 (6)0.092 (3)
H45A0.47990.58330.75710.110*
C460.9355 (6)0.6026 (3)0.9818 (4)0.078 (2)
H46A0.97770.62361.02660.093*
C471.0930 (5)0.3472 (4)0.5980 (5)0.082 (2)
H47A1.04930.34710.54200.098*
C481.1323 (5)0.4146 (4)0.6139 (5)0.080 (2)
H48A1.18140.41410.66780.096*
C490.6957 (5)0.3883 (4)0.4187 (4)0.086 (2)
H49A0.63520.39570.41760.130*
H49B0.70250.34320.40950.130*
H49C0.70270.41370.37810.130*
C500.9808 (6)0.2245 (4)0.8471 (6)0.104 (3)
H50A0.99730.18870.88050.125*
C510.6292 (4)0.3143 (3)0.6436 (4)0.0580 (16)
C520.9369 (5)0.6744 (4)0.6782 (5)0.085 (2)
H52A0.90840.70880.69180.102*
C530.9153 (5)0.2685 (3)0.8499 (5)0.081 (2)
H53A0.88760.26210.88490.097*
C540.7392 (5)0.2789 (3)0.5959 (5)0.084 (2)
H54A0.79500.29350.59240.126*
H54B0.69240.27080.54360.126*
H54C0.75170.23970.62650.126*
C551.2101 (6)0.3149 (5)0.5481 (6)0.116 (3)
H55A1.26030.28470.55650.139*
H55B1.16480.31020.49370.139*
C561.2477 (6)0.3828 (5)0.5607 (7)0.113 (3)
H56A1.30130.38490.61120.136*
H56B1.26850.39310.51950.136*
C571.0206 (5)0.2342 (4)0.7947 (5)0.090 (3)
H57A1.06360.20420.79320.109*
C581.1641 (5)0.2978 (4)0.6045 (5)0.093 (3)
H58A1.13510.25550.59100.112*
H58B1.21080.29620.65870.112*
C590.5801 (5)0.2566 (3)0.6215 (4)0.073 (2)
H59A0.59960.22400.59720.088*
C601.0131 (6)0.6856 (3)0.6612 (5)0.091 (3)
H60A1.03350.72780.66070.109*
C640.3833 (7)0.6040 (5)0.8373 (7)0.132 (4)
H64A0.35520.62680.78710.159*
H64B0.36720.62720.87550.159*
C680.3431 (8)0.5361 (5)0.8271 (8)0.143 (5)
H68A0.36230.51600.87880.172*
H68B0.27590.53880.80350.172*
C690.3723 (6)0.4957 (5)0.7776 (6)0.112 (3)
H69A0.34410.51170.72360.135*
H69B0.34980.45200.77760.135*
C710.4879 (6)0.6046 (5)0.8652 (6)0.110 (3)
H71A0.50950.64870.86600.132*
H71B0.51730.58720.91860.132*
C720.2937 (6)0.1233 (5)0.5715 (7)0.134 (4)
H72A0.29390.11660.62290.200*
H72B0.26670.16470.55120.200*
H72C0.35630.12210.57580.200*
F10.2731 (10)0.3061 (4)0.9481 (7)0.301 (7)
F20.3984 (7)0.2862 (6)0.9409 (6)0.267 (5)
F30.2290 (6)0.3579 (4)0.8329 (7)0.266 (6)
F40.3428 (7)0.3875 (4)0.9315 (5)0.233 (4)
F50.3559 (9)0.3351 (5)0.8342 (7)0.267 (6)
F60.2767 (6)0.2580 (4)0.8468 (5)0.202 (3)
Gd10.78621 (2)0.458889 (15)0.683056 (19)0.05067 (11)
N10.6122 (4)0.5603 (3)0.8230 (4)0.0769 (17)
N20.5107 (4)0.4567 (3)0.7546 (4)0.0702 (16)
N31.0625 (3)0.4607 (2)0.6149 (3)0.0592 (13)
N41.0354 (4)0.3387 (3)0.6428 (4)0.0648 (15)
O10.7533 (3)0.5113 (2)0.7804 (3)0.0581 (11)
O20.6459 (3)0.42001 (19)0.6928 (3)0.0596 (11)
O30.9274 (3)0.4990 (2)0.8165 (3)0.0650 (12)
O40.7073 (3)0.3274 (2)0.6334 (3)0.0687 (12)
O50.9064 (3)0.50117 (18)0.6495 (2)0.0510 (10)
O60.9029 (3)0.38335 (19)0.6990 (2)0.0566 (10)
O70.8278 (3)0.59487 (19)0.6900 (3)0.0623 (11)
O80.8311 (3)0.3694 (2)0.7990 (3)0.0659 (12)
O90.5511 (3)0.5546 (2)0.6358 (3)0.0659 (12)
O100.6651 (3)0.5276 (2)0.6023 (3)0.0599 (11)
O110.7443 (3)0.4268 (2)0.5507 (3)0.0613 (11)
O120.8534 (3)0.4006 (2)0.5098 (3)0.0630 (12)
O130.2345 (9)0.0677 (6)0.5128 (7)0.257 (5)
H1310.17780.06310.48130.386*
O140.1290 (6)0.1453 (5)0.4517 (6)0.217 (4)
H1420.12150.17130.41390.325*
H1410.08800.12610.46230.325*
P10.3108 (2)0.32265 (15)0.88998 (18)0.1102 (8)
Zn20.94810 (4)0.41679 (3)0.61748 (4)0.05187 (19)
Zn30.61201 (5)0.50326 (4)0.73265 (5)0.0604 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C150.072 (4)0.045 (3)0.045 (4)0.001 (3)0.024 (3)0.000 (3)
C170.061 (4)0.052 (4)0.062 (4)0.007 (3)0.029 (3)0.000 (3)
C190.059 (4)0.058 (4)0.066 (5)0.003 (3)0.022 (4)0.010 (3)
C200.073 (4)0.048 (3)0.049 (4)0.001 (3)0.020 (4)0.006 (3)
C210.059 (4)0.047 (3)0.057 (4)0.004 (3)0.019 (3)0.004 (3)
C220.101 (6)0.062 (4)0.076 (5)0.004 (4)0.061 (5)0.009 (4)
C230.060 (4)0.068 (5)0.081 (5)0.014 (3)0.034 (4)0.001 (4)
C240.065 (4)0.046 (3)0.061 (4)0.005 (3)0.028 (3)0.001 (3)
C250.056 (3)0.047 (3)0.044 (4)0.011 (3)0.014 (3)0.004 (3)
C260.061 (4)0.070 (5)0.087 (5)0.009 (4)0.040 (4)0.009 (4)
C270.105 (6)0.070 (5)0.133 (8)0.005 (4)0.083 (6)0.009 (5)
C280.045 (3)0.057 (4)0.052 (4)0.005 (3)0.013 (3)0.003 (3)
C290.067 (4)0.049 (4)0.087 (5)0.012 (3)0.032 (4)0.014 (4)
C300.054 (4)0.047 (4)0.065 (4)0.004 (3)0.023 (3)0.004 (3)
C310.065 (4)0.062 (4)0.101 (6)0.008 (4)0.035 (4)0.010 (4)
C320.059 (4)0.063 (4)0.117 (7)0.016 (3)0.044 (5)0.016 (5)
C330.063 (4)0.106 (6)0.063 (5)0.002 (4)0.019 (4)0.005 (5)
C340.060 (4)0.050 (4)0.060 (4)0.001 (3)0.019 (3)0.010 (3)
C350.056 (4)0.097 (5)0.094 (6)0.005 (4)0.041 (4)0.013 (5)
C360.055 (4)0.048 (3)0.056 (4)0.010 (3)0.017 (3)0.004 (3)
C370.081 (5)0.065 (4)0.094 (6)0.001 (4)0.044 (5)0.009 (4)
C380.112 (6)0.061 (4)0.056 (5)0.000 (4)0.038 (5)0.001 (4)
C390.069 (4)0.079 (5)0.077 (5)0.013 (4)0.031 (4)0.011 (4)
C400.073 (5)0.059 (4)0.108 (7)0.019 (4)0.029 (5)0.000 (5)
C410.092 (5)0.078 (5)0.108 (7)0.030 (4)0.060 (5)0.014 (5)
C420.092 (5)0.044 (4)0.052 (4)0.004 (3)0.027 (4)0.003 (3)
C430.088 (5)0.095 (6)0.076 (5)0.006 (4)0.046 (5)0.016 (5)
C440.069 (4)0.063 (4)0.067 (5)0.001 (4)0.014 (4)0.007 (4)
C450.087 (5)0.102 (6)0.120 (7)0.010 (5)0.075 (6)0.022 (6)
C460.095 (6)0.064 (5)0.056 (5)0.014 (4)0.013 (4)0.007 (4)
C470.078 (5)0.071 (5)0.117 (7)0.010 (4)0.061 (5)0.003 (5)
C480.076 (5)0.078 (5)0.108 (6)0.009 (4)0.061 (5)0.006 (5)
C490.064 (4)0.127 (7)0.060 (5)0.018 (4)0.016 (4)0.023 (5)
C500.101 (6)0.084 (6)0.140 (8)0.034 (5)0.061 (6)0.068 (6)
C510.059 (4)0.052 (4)0.060 (4)0.000 (3)0.021 (3)0.003 (3)
C520.096 (6)0.057 (4)0.106 (7)0.011 (4)0.047 (5)0.018 (4)
C530.084 (5)0.066 (5)0.094 (6)0.011 (4)0.039 (5)0.016 (4)
C540.091 (5)0.061 (4)0.110 (7)0.004 (4)0.051 (5)0.023 (4)
C550.089 (6)0.142 (9)0.137 (9)0.024 (6)0.066 (6)0.006 (7)
C560.100 (6)0.117 (8)0.150 (9)0.018 (6)0.079 (7)0.015 (7)
C570.089 (5)0.068 (5)0.125 (7)0.029 (4)0.054 (6)0.040 (5)
C580.083 (5)0.086 (5)0.130 (8)0.016 (4)0.064 (6)0.010 (5)
C590.068 (4)0.058 (4)0.084 (5)0.010 (3)0.023 (4)0.000 (4)
C600.108 (6)0.052 (4)0.140 (8)0.033 (4)0.079 (6)0.023 (5)
C640.104 (7)0.129 (9)0.182 (12)0.006 (6)0.076 (8)0.032 (8)
C680.132 (9)0.125 (9)0.213 (14)0.020 (7)0.113 (10)0.027 (9)
C690.108 (7)0.115 (7)0.145 (9)0.029 (6)0.084 (7)0.041 (7)
C710.111 (7)0.113 (7)0.117 (8)0.004 (6)0.057 (6)0.022 (6)
C720.083 (5)0.135 (7)0.198 (9)0.013 (5)0.073 (6)0.013 (7)
F10.56 (2)0.176 (8)0.393 (15)0.020 (10)0.424 (16)0.004 (8)
F20.237 (10)0.314 (13)0.179 (8)0.091 (10)0.013 (8)0.008 (9)
F30.206 (8)0.193 (9)0.272 (12)0.078 (7)0.030 (8)0.040 (8)
F40.324 (11)0.155 (7)0.159 (7)0.036 (7)0.039 (7)0.061 (6)
F50.399 (15)0.215 (9)0.345 (14)0.019 (10)0.311 (13)0.025 (9)
F60.254 (9)0.143 (6)0.236 (9)0.032 (6)0.127 (8)0.059 (6)
Gd10.05211 (18)0.05026 (18)0.0530 (2)0.00167 (14)0.02512 (15)0.00155 (16)
N10.087 (4)0.070 (4)0.089 (5)0.010 (3)0.051 (4)0.020 (4)
N20.074 (4)0.065 (4)0.087 (4)0.001 (3)0.049 (3)0.004 (3)
N30.059 (3)0.056 (3)0.071 (4)0.001 (3)0.035 (3)0.003 (3)
N40.061 (3)0.055 (3)0.088 (4)0.010 (3)0.041 (3)0.015 (3)
O10.058 (2)0.064 (3)0.055 (3)0.011 (2)0.026 (2)0.014 (2)
O20.066 (3)0.049 (2)0.072 (3)0.009 (2)0.036 (2)0.007 (2)
O30.062 (3)0.071 (3)0.061 (3)0.001 (2)0.024 (2)0.001 (3)
O40.075 (3)0.054 (3)0.087 (4)0.005 (2)0.043 (3)0.010 (3)
O50.055 (2)0.044 (2)0.058 (3)0.0039 (18)0.028 (2)0.002 (2)
O60.061 (2)0.051 (2)0.064 (3)0.006 (2)0.032 (2)0.009 (2)
O70.066 (3)0.049 (2)0.080 (3)0.004 (2)0.037 (2)0.000 (2)
O80.082 (3)0.063 (3)0.066 (3)0.004 (2)0.043 (3)0.010 (2)
O90.069 (3)0.062 (3)0.075 (3)0.009 (2)0.037 (3)0.002 (2)
O100.056 (2)0.057 (3)0.066 (3)0.006 (2)0.025 (2)0.002 (2)
O110.059 (3)0.067 (3)0.055 (3)0.001 (2)0.022 (2)0.010 (2)
O120.055 (3)0.072 (3)0.061 (3)0.004 (2)0.023 (2)0.015 (2)
O130.309 (9)0.271 (9)0.243 (9)0.026 (8)0.165 (8)0.022 (7)
O140.206 (7)0.276 (9)0.183 (7)0.028 (7)0.095 (6)0.033 (6)
P10.135 (2)0.115 (2)0.098 (2)0.0004 (19)0.065 (2)0.0109 (18)
Zn20.0487 (4)0.0502 (4)0.0584 (5)0.0007 (3)0.0239 (4)0.0012 (3)
Zn30.0629 (5)0.0566 (4)0.0713 (5)0.0020 (4)0.0374 (4)0.0042 (4)
Geometric parameters (Å, º) top
C15—O11.328 (7)C47—N41.473 (8)
C15—C201.403 (9)C47—C581.485 (9)
C15—C421.411 (9)C47—C481.502 (10)
C17—C251.394 (8)C47—H47A0.9800
C17—C411.424 (9)C48—N31.464 (8)
C17—C231.428 (9)C48—H48A0.9800
C19—C281.410 (8)C49—H49A0.9600
C19—C311.412 (9)C49—H49B0.9600
C19—C261.443 (9)C49—H49C0.9600
C20—C441.358 (9)C50—C571.370 (11)
C20—O31.379 (7)C50—C531.394 (10)
C21—O61.326 (7)C50—H50A0.9300
C21—C341.404 (9)C51—O41.351 (7)
C21—C291.425 (9)C51—C591.388 (8)
C22—N11.282 (9)C52—C601.384 (10)
C22—C421.444 (10)C52—H52A0.9300
C22—H22A0.9300C53—H53A0.9300
C23—N31.265 (8)C54—O41.422 (7)
C23—H23A0.9300C54—H54A0.9600
C24—O71.371 (7)C54—H54B0.9600
C24—C521.393 (9)C54—H54C0.9600
C24—C251.426 (8)C55—C561.503 (12)
C25—O51.333 (6)C55—C581.539 (11)
C26—N21.277 (8)C55—H55A0.9700
C26—H26A0.9300C55—H55B0.9700
C27—N21.457 (9)C56—H56A0.9700
C27—C691.517 (11)C56—H56B0.9700
C27—C451.558 (11)C57—H57A0.9300
C27—H27A0.9800C58—H58A0.9700
C28—O21.326 (7)C58—H58B0.9700
C28—C511.408 (8)C59—H59A0.9300
C29—C571.393 (9)C60—H60A0.9300
C29—C321.450 (10)C64—C711.517 (12)
C30—O91.248 (7)C64—C681.518 (13)
C30—O101.254 (7)C64—H64A0.9700
C30—C391.501 (9)C64—H64B0.9700
C31—C401.345 (10)C68—C691.448 (12)
C31—H31A0.9300C68—H68A0.9700
C32—N41.255 (8)C68—H68B0.9700
C32—H32A0.9300C69—H69A0.9700
C33—O31.434 (7)C69—H69B0.9700
C33—H33A0.9600C71—H71A0.9700
C33—H33B0.9600C71—H71B0.9700
C33—H33C0.9600C72—O131.592 (8)
C34—C531.373 (9)C72—H72A0.9600
C34—O81.379 (7)C72—H72B0.9600
C35—C561.500 (10)C72—H72C0.9600
C35—C481.512 (10)F1—P11.469 (8)
C35—H35A0.9700F2—P11.515 (9)
C35—H35B0.9700F3—P11.480 (8)
C36—O111.234 (7)F4—P11.522 (8)
C36—O121.267 (7)F5—P11.499 (8)
C36—C491.524 (8)F6—P11.534 (7)
C37—O71.422 (7)Gd1—O12.337 (4)
C37—H37A0.9600Gd1—O62.340 (4)
C37—H37B0.9600Gd1—O112.353 (4)
C37—H37C0.9600Gd1—O102.356 (4)
C38—C461.341 (10)Gd1—O52.394 (4)
C38—C421.409 (9)Gd1—O22.435 (4)
C38—H38A0.9300Gd1—O32.686 (4)
C39—H39A0.9600Gd1—O82.696 (4)
C39—H39B0.9600Gd1—O72.874 (4)
C39—H39C0.9600Gd1—Zn23.3679 (8)
C40—C591.401 (10)Gd1—Zn33.3697 (8)
C40—H40A0.9300N1—Zn32.044 (6)
C41—C601.369 (10)N2—Zn32.046 (6)
C41—H41A0.9300N3—Zn22.041 (5)
C43—O81.415 (8)N4—Zn22.047 (5)
C43—H43A0.9600O1—Zn32.042 (4)
C43—H43B0.9600O2—Zn32.027 (4)
C43—H43C0.9600O5—Zn22.035 (4)
C44—C461.417 (10)O6—Zn22.038 (4)
C44—H44A0.9300O9—Zn31.960 (5)
C45—N11.488 (9)O12—Zn21.965 (4)
C45—C711.492 (11)O13—H1310.8500
C45—H45A0.9800O14—H1420.8500
C46—H46A0.9300O14—H1410.8500
O1—C15—C20117.5 (6)C41—C60—H60A119.7
O1—C15—C42123.5 (6)C52—C60—H60A119.7
C20—C15—C42119.0 (6)C71—C64—C68113.0 (9)
C25—C17—C41119.2 (6)C71—C64—H64A109.0
C25—C17—C23124.0 (6)C68—C64—H64A109.0
C41—C17—C23116.7 (6)C71—C64—H64B109.0
C28—C19—C31119.4 (7)C68—C64—H64B109.0
C28—C19—C26125.1 (6)H64A—C64—H64B107.8
C31—C19—C26115.5 (6)C69—C68—C64112.6 (9)
C44—C20—O3124.7 (6)C69—C68—H68A109.1
C44—C20—C15121.9 (7)C64—C68—H68A109.1
O3—C20—C15113.4 (6)C69—C68—H68B109.1
O6—C21—C34117.5 (6)C64—C68—H68B109.1
O6—C21—C29123.9 (6)H68A—C68—H68B107.8
C34—C21—C29118.6 (6)C68—C69—C27113.6 (9)
N1—C22—C42125.0 (7)C68—C69—H69A108.9
N1—C22—H22A117.5C27—C69—H69A108.9
C42—C22—H22A117.5C68—C69—H69B108.9
N3—C23—C17129.2 (6)C27—C69—H69B108.9
N3—C23—H23A115.4H69A—C69—H69B107.7
C17—C23—H23A115.4C45—C71—C64108.9 (8)
O7—C24—C52125.3 (6)C45—C71—H71A109.9
O7—C24—C25114.6 (5)C64—C71—H71A109.9
C52—C24—C25120.1 (6)C45—C71—H71B109.9
O5—C25—C17125.4 (6)C64—C71—H71B109.9
O5—C25—C24115.5 (5)H71A—C71—H71B108.3
C17—C25—C24119.0 (5)O13—C72—H72A109.5
N2—C26—C19126.4 (6)O13—C72—H72B109.5
N2—C26—H26A116.8H72A—C72—H72B109.5
C19—C26—H26A116.8O13—C72—H72C109.5
N2—C27—C69116.4 (8)H72A—C72—H72C109.5
N2—C27—C45108.1 (6)H72B—C72—H72C109.5
C69—C27—C45108.3 (7)O1—Gd1—O6128.77 (15)
N2—C27—H27A107.9O1—Gd1—O11151.18 (15)
C69—C27—H27A107.9O6—Gd1—O1179.19 (15)
C45—C27—H27A107.9O1—Gd1—O1080.13 (15)
O2—C28—C51117.3 (5)O6—Gd1—O10150.90 (15)
O2—C28—C19124.4 (6)O11—Gd1—O1072.75 (15)
C51—C28—C19118.2 (6)O1—Gd1—O5118.96 (14)
C57—C29—C21117.7 (7)O6—Gd1—O566.83 (13)
C57—C29—C32118.6 (6)O11—Gd1—O575.26 (14)
C21—C29—C32123.7 (6)O10—Gd1—O598.10 (14)
O9—C30—O10123.6 (6)O1—Gd1—O266.18 (14)
O9—C30—C39117.3 (6)O6—Gd1—O2117.80 (13)
O10—C30—C39119.1 (6)O11—Gd1—O296.33 (14)
C40—C31—C19120.9 (7)O10—Gd1—O273.61 (14)
C40—C31—H31A119.5O5—Gd1—O2169.83 (14)
C19—C31—H31A119.5O1—Gd1—O360.92 (14)
N4—C32—C29126.2 (6)O6—Gd1—O377.05 (14)
N4—C32—H32A116.9O11—Gd1—O3144.44 (14)
C29—C32—H32A116.9O10—Gd1—O3123.19 (14)
O3—C33—H33A109.5O5—Gd1—O371.23 (13)
O3—C33—H33B109.5O2—Gd1—O3118.10 (14)
H33A—C33—H33B109.5O1—Gd1—O876.86 (14)
O3—C33—H33C109.5O6—Gd1—O860.53 (13)
H33A—C33—H33C109.5O11—Gd1—O8120.28 (14)
H33B—C33—H33C109.5O10—Gd1—O8142.69 (14)
C53—C34—O8125.1 (7)O5—Gd1—O8118.69 (13)
C53—C34—C21121.9 (6)O2—Gd1—O870.35 (14)
O8—C34—C21113.0 (5)O3—Gd1—O868.51 (14)
C56—C35—C48111.6 (7)O1—Gd1—O768.47 (14)
C56—C35—H35A109.3O6—Gd1—O7119.41 (13)
C48—C35—H35A109.3O11—Gd1—O7106.41 (14)
C56—C35—H35B109.3O10—Gd1—O763.37 (13)
C48—C35—H35B109.3O5—Gd1—O757.58 (12)
H35A—C35—H35B108.0O2—Gd1—O7121.16 (13)
O11—C36—O12124.8 (6)O3—Gd1—O764.52 (13)
O11—C36—C49118.5 (6)O8—Gd1—O7130.82 (13)
O12—C36—C49116.7 (6)O1—Gd1—Zn2147.29 (10)
O7—C37—H37A109.5O6—Gd1—Zn236.53 (10)
O7—C37—H37B109.5O11—Gd1—Zn258.79 (10)
H37A—C37—H37B109.5O10—Gd1—Zn2117.82 (11)
O7—C37—H37C109.5O5—Gd1—Zn236.68 (9)
H37A—C37—H37C109.5O2—Gd1—Zn2142.45 (10)
H37B—C37—H37C109.5O3—Gd1—Zn286.76 (10)
C46—C38—C42122.0 (7)O8—Gd1—Zn296.93 (9)
C46—C38—H38A119.0O7—Gd1—Zn294.24 (9)
C42—C38—H38A119.0O1—Gd1—Zn336.59 (10)
C30—C39—H39A109.5O6—Gd1—Zn3146.88 (10)
C30—C39—H39B109.5O11—Gd1—Zn3116.70 (10)
H39A—C39—H39B109.5O10—Gd1—Zn357.79 (11)
C30—C39—H39C109.5O5—Gd1—Zn3142.85 (9)
H39A—C39—H39C109.5O2—Gd1—Zn336.61 (9)
H39B—C39—H39C109.5O3—Gd1—Zn397.40 (10)
C31—C40—C59120.9 (7)O8—Gd1—Zn386.88 (9)
C31—C40—H40A119.5O7—Gd1—Zn385.43 (9)
C59—C40—H40A119.5Zn2—Gd1—Zn3175.19 (2)
C60—C41—C17120.7 (7)C22—N1—C45126.0 (7)
C60—C41—H41A119.6C22—N1—Zn3129.0 (5)
C17—C41—H41A119.6C45—N1—Zn3104.7 (5)
C38—C42—C15117.9 (7)C26—N2—C27120.0 (6)
C38—C42—C22117.1 (7)C26—N2—Zn3125.2 (5)
C15—C42—C22125.0 (6)C27—N2—Zn3113.8 (5)
O8—C43—H43A109.5C23—N3—C48121.9 (6)
O8—C43—H43B109.5C23—N3—Zn2124.1 (5)
H43A—C43—H43B109.5C48—N3—Zn2113.1 (4)
O8—C43—H43C109.5C32—N4—C47123.6 (6)
H43A—C43—H43C109.5C32—N4—Zn2128.7 (5)
H43B—C43—H43C109.5C47—N4—Zn2107.0 (4)
C20—C44—C46118.8 (7)C15—O1—Zn3129.2 (4)
C20—C44—H44A120.6C15—O1—Gd1130.3 (4)
C46—C44—H44A120.6Zn3—O1—Gd1100.39 (17)
N1—C45—C71118.7 (7)C28—O2—Zn3126.2 (4)
N1—C45—C27107.0 (6)C28—O2—Gd1136.1 (4)
C71—C45—C27111.9 (7)Zn3—O2—Gd197.65 (15)
N1—C45—H45A106.1C20—O3—C33117.7 (5)
C71—C45—H45A106.1C20—O3—Gd1117.0 (4)
C27—C45—H45A106.1C33—O3—Gd1124.8 (4)
C38—C46—C44120.5 (7)C51—O4—C54117.2 (5)
C38—C46—H46A119.8C25—O5—Zn2125.4 (4)
C44—C46—H46A119.8C25—O5—Gd1135.8 (4)
N4—C47—C58119.7 (7)Zn2—O5—Gd198.68 (15)
N4—C47—C48107.6 (6)C21—O6—Zn2128.7 (4)
C58—C47—C48112.5 (6)C21—O6—Gd1130.9 (4)
N4—C47—H47A105.3Zn2—O6—Gd1100.36 (16)
C58—C47—H47A105.3C24—O7—C37115.9 (5)
C48—C47—H47A105.3C24—O7—Gd1116.1 (3)
N3—C48—C47110.5 (6)C37—O7—Gd1127.6 (4)
N3—C48—C35114.9 (6)C34—O8—C43116.6 (5)
C47—C48—C35112.2 (7)C34—O8—Gd1117.4 (4)
N3—C48—H48A106.2C43—O8—Gd1125.6 (4)
C47—C48—H48A106.2C30—O9—Zn3116.3 (4)
C35—C48—H48A106.2C30—O10—Gd1148.9 (4)
C36—C49—H49A109.5C36—O11—Gd1147.9 (4)
C36—C49—H49B109.5C36—O12—Zn2116.5 (4)
H49A—C49—H49B109.5C72—O13—H131134.9
C36—C49—H49C109.5H142—O14—H141128.6
H49A—C49—H49C109.5F1—P1—F397.9 (7)
H49B—C49—H49C109.5F1—P1—F5174.9 (7)
C57—C50—C53119.7 (7)F3—P1—F587.1 (7)
C57—C50—H50A120.2F1—P1—F288.4 (7)
C53—C50—H50A120.2F3—P1—F2173.5 (7)
O4—C51—C59124.2 (6)F5—P1—F286.6 (6)
O4—C51—C28114.8 (5)F1—P1—F489.2 (6)
C59—C51—C28121.0 (6)F3—P1—F486.4 (5)
C60—C52—C24120.2 (7)F5—P1—F492.4 (6)
C60—C52—H52A119.9F2—P1—F495.4 (6)
C24—C52—H52A119.9F1—P1—F691.0 (6)
C34—C53—C50119.3 (7)F3—P1—F692.3 (5)
C34—C53—H53A120.3F5—P1—F687.5 (5)
C50—C53—H53A120.3F2—P1—F685.8 (6)
O4—C54—H54A109.5F4—P1—F6178.8 (6)
O4—C54—H54B109.5O12—Zn2—O5103.75 (17)
H54A—C54—H54B109.5O12—Zn2—O6109.85 (18)
O4—C54—H54C109.5O5—Zn2—O679.60 (16)
H54A—C54—H54C109.5O12—Zn2—N3111.4 (2)
H54B—C54—H54C109.5O5—Zn2—N391.34 (18)
C56—C55—C58112.1 (8)O6—Zn2—N3138.8 (2)
C56—C55—H55A109.2O12—Zn2—N4105.0 (2)
C58—C55—H55A109.2O5—Zn2—N4151.2 (2)
C56—C55—H55B109.2O6—Zn2—N488.47 (19)
C58—C55—H55B109.2N3—Zn2—N480.5 (2)
H55A—C55—H55B107.9O12—Zn2—Gd191.96 (13)
C35—C56—C55113.8 (7)O5—Zn2—Gd144.64 (10)
C35—C56—H56A108.8O6—Zn2—Gd143.11 (11)
C55—C56—H56A108.8N3—Zn2—Gd1134.92 (15)
C35—C56—H56B108.8N4—Zn2—Gd1131.45 (16)
C55—C56—H56B108.8O9—Zn3—O2103.26 (18)
H56A—C56—H56B107.7O9—Zn3—O1112.88 (18)
C50—C57—C29122.7 (7)O2—Zn3—O179.67 (17)
C50—C57—H57A118.6O9—Zn3—N1105.7 (2)
C29—C57—H57A118.6O2—Zn3—N1151.0 (2)
C47—C58—C55110.0 (7)O1—Zn3—N188.1 (2)
C47—C58—H58A109.7O9—Zn3—N2107.8 (2)
C55—C58—H58A109.7O2—Zn3—N291.1 (2)
C47—C58—H58B109.7O1—Zn3—N2139.3 (2)
C55—C58—H58B109.7N1—Zn3—N281.1 (2)
H58A—C58—H58B108.2O9—Zn3—Gd192.65 (13)
C51—C59—C40119.2 (7)O2—Zn3—Gd145.74 (11)
C51—C59—H59A120.4O1—Zn3—Gd143.02 (12)
C40—C59—H59A120.4N1—Zn3—Gd1130.82 (18)
C41—C60—C52120.5 (7)N2—Zn3—Gd1136.11 (16)
O1—C15—C20—C44179.7 (6)O3—Gd1—O7—C2478.4 (4)
C42—C15—C20—C441.3 (9)O8—Gd1—O7—C2497.0 (4)
O1—C15—C20—O31.1 (8)Zn2—Gd1—O7—C246.0 (4)
C42—C15—C20—O3177.9 (5)Zn3—Gd1—O7—C24178.9 (4)
C25—C17—C23—N38.3 (12)O1—Gd1—O7—C3742.7 (5)
C41—C17—C23—N3175.8 (8)O6—Gd1—O7—C37166.1 (5)
C41—C17—C25—O5178.9 (6)O11—Gd1—O7—C37107.3 (5)
C23—C17—C25—O55.2 (10)O10—Gd1—O7—C3746.8 (5)
C41—C17—C25—C242.3 (10)O5—Gd1—O7—C37167.2 (6)
C23—C17—C25—C24173.5 (6)O2—Gd1—O7—C370.9 (6)
O7—C24—C25—O51.4 (8)O3—Gd1—O7—C37109.7 (5)
C52—C24—C25—O5177.8 (6)O8—Gd1—O7—C3791.1 (5)
O7—C24—C25—C17177.5 (5)Zn2—Gd1—O7—C37165.9 (5)
C52—C24—C25—C173.3 (10)Zn3—Gd1—O7—C379.2 (5)
C28—C19—C26—N213.6 (12)C53—C34—O8—C430.3 (9)
C31—C19—C26—N2169.6 (7)C21—C34—O8—C43179.4 (6)
C31—C19—C28—O2177.4 (6)C53—C34—O8—Gd1173.0 (5)
C26—C19—C28—O25.8 (10)C21—C34—O8—Gd17.8 (7)
C31—C19—C28—C513.6 (9)O1—Gd1—O8—C34157.9 (4)
C26—C19—C28—C51173.1 (6)O6—Gd1—O8—C347.4 (4)
O6—C21—C29—C57178.2 (6)O11—Gd1—O8—C3447.2 (4)
C34—C21—C29—C572.3 (10)O10—Gd1—O8—C34148.7 (4)
O6—C21—C29—C324.3 (11)O5—Gd1—O8—C3441.9 (4)
C34—C21—C29—C32175.2 (7)O2—Gd1—O8—C34133.0 (4)
C28—C19—C31—C401.4 (11)O3—Gd1—O8—C3494.3 (4)
C26—C19—C31—C40178.4 (7)O7—Gd1—O8—C34112.3 (4)
C57—C29—C32—N4176.2 (8)Zn2—Gd1—O8—C3410.6 (4)
C21—C29—C32—N46.3 (13)Zn3—Gd1—O8—C34166.5 (4)
O6—C21—C34—C53178.3 (6)O1—Gd1—O8—C4330.0 (5)
C29—C21—C34—C532.1 (10)O6—Gd1—O8—C43179.5 (6)
O6—C21—C34—O82.6 (8)O11—Gd1—O8—C43124.9 (5)
C29—C21—C34—O8177.0 (6)O10—Gd1—O8—C4323.4 (6)
C19—C31—C40—C594.8 (12)O5—Gd1—O8—C43146.1 (5)
C25—C17—C41—C601.4 (12)O2—Gd1—O8—C4339.0 (5)
C23—C17—C41—C60177.6 (8)O3—Gd1—O8—C4393.6 (5)
C46—C38—C42—C151.0 (10)O7—Gd1—O8—C4375.6 (5)
C46—C38—C42—C22178.0 (7)Zn2—Gd1—O8—C43177.4 (5)
O1—C15—C42—C38179.5 (6)Zn3—Gd1—O8—C435.6 (5)
C20—C15—C42—C380.5 (9)O10—C30—O9—Zn37.7 (8)
O1—C15—C42—C222.7 (10)C39—C30—O9—Zn3173.1 (4)
C20—C15—C42—C22176.2 (6)O9—C30—O10—Gd113.5 (12)
N1—C22—C42—C38178.8 (7)C39—C30—O10—Gd1167.3 (5)
N1—C22—C42—C154.4 (11)O1—Gd1—O10—C3039.6 (8)
O3—C20—C44—C46178.6 (6)O6—Gd1—O10—C30146.4 (7)
C15—C20—C44—C460.6 (10)O11—Gd1—O10—C30130.5 (8)
N2—C27—C45—N143.8 (9)O5—Gd1—O10—C30157.8 (8)
C69—C27—C45—N1170.8 (7)O2—Gd1—O10—C3028.3 (8)
N2—C27—C45—C71175.5 (7)O3—Gd1—O10—C3084.9 (8)
C69—C27—C45—C7157.6 (11)O8—Gd1—O10—C3012.9 (9)
C42—C38—C46—C441.8 (11)O7—Gd1—O10—C30110.4 (8)
C20—C44—C46—C381.0 (11)Zn2—Gd1—O10—C30169.5 (7)
N4—C47—C48—N340.2 (9)Zn3—Gd1—O10—C308.2 (7)
C58—C47—C48—N3174.1 (7)O12—C36—O11—Gd13.1 (12)
N4—C47—C48—C35169.9 (6)C49—C36—O11—Gd1173.7 (6)
C58—C47—C48—C3556.2 (10)O1—Gd1—O11—C36160.9 (7)
C56—C35—C48—N3178.7 (7)O6—Gd1—O11—C3631.8 (8)
C56—C35—C48—C4751.3 (10)O10—Gd1—O11—C36140.4 (8)
O2—C28—C51—O43.6 (8)O5—Gd1—O11—C3636.8 (8)
C19—C28—C51—O4175.4 (6)O2—Gd1—O11—C36149.0 (8)
O2—C28—C51—C59175.7 (6)O3—Gd1—O11—C3616.9 (9)
C19—C28—C51—C595.3 (10)O8—Gd1—O11—C3678.1 (8)
O7—C24—C52—C60179.6 (7)O7—Gd1—O11—C3685.9 (8)
C25—C24—C52—C600.5 (12)Zn2—Gd1—O11—C361.0 (7)
O8—C34—C53—C50177.8 (7)Zn3—Gd1—O11—C36179.0 (7)
C21—C34—C53—C501.2 (11)O11—C36—O12—Zn23.3 (8)
C57—C50—C53—C340.5 (13)C49—C36—O12—Zn2173.5 (5)
C48—C35—C56—C5549.7 (12)C36—O12—Zn2—O545.7 (5)
C58—C55—C56—C3551.2 (12)C36—O12—Zn2—O638.0 (5)
C53—C50—C57—C290.7 (14)C36—O12—Zn2—N3142.7 (4)
C21—C29—C57—C501.6 (13)C36—O12—Zn2—N4131.9 (4)
C32—C29—C57—C50176.0 (8)C36—O12—Zn2—Gd12.1 (4)
N4—C47—C58—C55176.0 (7)C25—O5—Zn2—O12105.7 (4)
C48—C47—C58—C5556.2 (11)Gd1—O5—Zn2—O1278.60 (18)
C56—C55—C58—C4753.5 (11)C25—O5—Zn2—O6146.2 (5)
O4—C51—C59—C40178.7 (6)Gd1—O5—Zn2—O629.49 (15)
C28—C51—C59—C402.1 (10)C25—O5—Zn2—N36.6 (5)
C31—C40—C59—C513.1 (11)Gd1—O5—Zn2—N3169.00 (19)
C17—C41—C60—C524.3 (14)C25—O5—Zn2—N479.1 (6)
C24—C52—C60—C413.4 (14)Gd1—O5—Zn2—N496.5 (4)
C71—C64—C68—C6952.3 (15)C25—O5—Zn2—Gd1175.7 (5)
C64—C68—C69—C2752.9 (14)C21—O6—Zn2—O12107.7 (5)
N2—C27—C69—C68176.6 (8)Gd1—O6—Zn2—O1270.6 (2)
C45—C27—C69—C6854.6 (12)C21—O6—Zn2—O5151.3 (5)
N1—C45—C71—C64177.0 (8)Gd1—O6—Zn2—O530.40 (16)
C27—C45—C71—C6457.6 (11)C21—O6—Zn2—N371.3 (6)
C68—C64—C71—C4554.2 (13)Gd1—O6—Zn2—N3110.4 (3)
C42—C22—N1—C45178.3 (7)C21—O6—Zn2—N42.4 (5)
C42—C22—N1—Zn35.4 (11)Gd1—O6—Zn2—N4176.0 (2)
C71—C45—N1—C227.3 (13)C21—O6—Zn2—Gd1178.3 (6)
C27—C45—N1—C22120.5 (8)C23—N3—Zn2—O12101.1 (6)
C71—C45—N1—Zn3178.4 (7)C48—N3—Zn2—O1289.8 (5)
C27—C45—N1—Zn353.9 (7)C23—N3—Zn2—O54.3 (6)
C19—C26—N2—C27174.8 (7)C48—N3—Zn2—O5164.9 (5)
C19—C26—N2—Zn36.9 (11)C23—N3—Zn2—O679.9 (7)
C69—C27—N2—C2655.9 (11)C48—N3—Zn2—O689.2 (5)
C45—C27—N2—C26178.0 (7)C23—N3—Zn2—N4156.5 (6)
C69—C27—N2—Zn3134.9 (7)C48—N3—Zn2—N412.7 (5)
C45—C27—N2—Zn312.7 (9)C23—N3—Zn2—Gd115.2 (7)
C17—C23—N3—C48170.2 (7)C48—N3—Zn2—Gd1154.0 (4)
C17—C23—N3—Zn21.9 (11)C32—N4—Zn2—O12114.3 (7)
C47—C48—N3—C23178.9 (7)C47—N4—Zn2—O1275.2 (5)
C35—C48—N3—C2350.6 (10)C32—N4—Zn2—O560.8 (8)
C47—C48—N3—Zn211.7 (8)C47—N4—Zn2—O5109.7 (5)
C35—C48—N3—Zn2139.9 (6)C32—N4—Zn2—O64.1 (7)
C29—C32—N4—C47175.8 (7)C47—N4—Zn2—O6174.7 (5)
C29—C32—N4—Zn26.7 (12)C32—N4—Zn2—N3136.0 (7)
C58—C47—N4—C328.7 (12)C47—N4—Zn2—N334.5 (5)
C48—C47—N4—C32121.3 (8)C32—N4—Zn2—Gd17.8 (8)
C58—C47—N4—Zn2179.8 (6)C47—N4—Zn2—Gd1178.3 (4)
C48—C47—N4—Zn249.9 (7)O1—Gd1—Zn2—O12161.5 (2)
C20—C15—O1—Zn3176.8 (4)O6—Gd1—Zn2—O12117.4 (2)
C42—C15—O1—Zn32.2 (8)O11—Gd1—Zn2—O120.70 (18)
C20—C15—O1—Gd18.2 (8)O10—Gd1—Zn2—O1243.91 (17)
C42—C15—O1—Gd1172.9 (4)O5—Gd1—Zn2—O12107.7 (2)
O6—Gd1—O1—C1547.8 (5)O2—Gd1—Zn2—O1255.5 (2)
O11—Gd1—O1—C15148.3 (4)O3—Gd1—Zn2—O12170.07 (16)
O10—Gd1—O1—C15128.4 (5)O8—Gd1—Zn2—O12122.05 (16)
O5—Gd1—O1—C1534.6 (5)O7—Gd1—Zn2—O12105.94 (16)
O2—Gd1—O1—C15155.2 (5)O1—Gd1—Zn2—O553.8 (3)
O3—Gd1—O1—C158.6 (4)O6—Gd1—Zn2—O5134.9 (2)
O8—Gd1—O1—C1581.1 (5)O11—Gd1—Zn2—O5108.4 (2)
O7—Gd1—O1—C1563.3 (5)O10—Gd1—Zn2—O563.8 (2)
Zn2—Gd1—O1—C151.1 (6)O2—Gd1—Zn2—O5163.2 (2)
Zn3—Gd1—O1—C15176.1 (6)O3—Gd1—Zn2—O562.39 (19)
O6—Gd1—O1—Zn3136.08 (16)O8—Gd1—Zn2—O5130.27 (19)
O11—Gd1—O1—Zn327.8 (4)O7—Gd1—Zn2—O51.75 (18)
O10—Gd1—O1—Zn347.67 (17)O1—Gd1—Zn2—O681.1 (3)
O5—Gd1—O1—Zn3141.52 (15)O11—Gd1—Zn2—O6116.7 (2)
O2—Gd1—O1—Zn328.66 (15)O10—Gd1—Zn2—O6161.3 (2)
O3—Gd1—O1—Zn3175.2 (2)O5—Gd1—Zn2—O6134.9 (2)
O8—Gd1—O1—Zn3102.74 (18)O2—Gd1—Zn2—O661.9 (2)
O7—Gd1—O1—Zn3112.81 (19)O3—Gd1—Zn2—O672.5 (2)
Zn2—Gd1—O1—Zn3174.96 (5)O8—Gd1—Zn2—O64.6 (2)
C51—C28—O2—Zn3174.1 (4)O7—Gd1—Zn2—O6136.64 (19)
C19—C28—O2—Zn36.9 (9)O1—Gd1—Zn2—N338.2 (3)
C51—C28—O2—Gd15.0 (9)O6—Gd1—Zn2—N3119.3 (3)
C19—C28—O2—Gd1173.9 (4)O11—Gd1—Zn2—N3124.0 (3)
O1—Gd1—O2—C28152.0 (6)O10—Gd1—Zn2—N379.4 (2)
O6—Gd1—O2—C2829.3 (6)O5—Gd1—Zn2—N315.6 (3)
O11—Gd1—O2—C2851.8 (6)O2—Gd1—Zn2—N3178.8 (3)
O10—Gd1—O2—C28121.7 (6)O3—Gd1—Zn2—N346.8 (2)
O5—Gd1—O2—C2885.6 (9)O8—Gd1—Zn2—N3114.6 (2)
O3—Gd1—O2—C28119.0 (5)O7—Gd1—Zn2—N317.4 (2)
O8—Gd1—O2—C2868.1 (5)O1—Gd1—Zn2—N486.5 (3)
O7—Gd1—O2—C28165.3 (5)O6—Gd1—Zn2—N45.4 (3)
Zn2—Gd1—O2—C287.1 (6)O11—Gd1—Zn2—N4111.3 (3)
Zn3—Gd1—O2—C28179.3 (7)O10—Gd1—Zn2—N4155.9 (2)
O1—Gd1—O2—Zn328.65 (16)O5—Gd1—Zn2—N4140.3 (3)
O6—Gd1—O2—Zn3151.40 (15)O2—Gd1—Zn2—N456.5 (3)
O11—Gd1—O2—Zn3127.51 (17)O3—Gd1—Zn2—N477.9 (2)
O10—Gd1—O2—Zn357.60 (17)O8—Gd1—Zn2—N410.0 (2)
O5—Gd1—O2—Zn393.8 (7)O7—Gd1—Zn2—N4142.0 (2)
O3—Gd1—O2—Zn361.7 (2)C30—O9—Zn3—O242.1 (5)
O8—Gd1—O2—Zn3112.56 (19)C30—O9—Zn3—O142.1 (5)
O7—Gd1—O2—Zn314.0 (2)C30—O9—Zn3—N1136.8 (5)
Zn2—Gd1—O2—Zn3172.17 (4)C30—O9—Zn3—N2137.7 (4)
C44—C20—O3—C330.8 (9)C30—O9—Zn3—Gd12.9 (4)
C15—C20—O3—C33180.0 (6)C28—O2—Zn3—O998.8 (5)
C44—C20—O3—Gd1173.2 (5)Gd1—O2—Zn3—O980.60 (19)
C15—C20—O3—Gd17.6 (6)C28—O2—Zn3—O1149.9 (5)
O1—Gd1—O3—C208.0 (4)Gd1—O2—Zn3—O130.69 (16)
O6—Gd1—O3—C20157.7 (4)C28—O2—Zn3—N183.4 (6)
O11—Gd1—O3—C20153.1 (4)Gd1—O2—Zn3—N197.2 (4)
O10—Gd1—O3—C2045.3 (4)C28—O2—Zn3—N29.8 (5)
O5—Gd1—O3—C20132.7 (4)Gd1—O2—Zn3—N2170.8 (2)
O2—Gd1—O3—C2042.8 (4)C28—O2—Zn3—Gd1179.4 (6)
O8—Gd1—O3—C2094.5 (4)C15—O1—Zn3—O9108.4 (5)
O7—Gd1—O3—C2070.5 (4)Gd1—O1—Zn3—O967.8 (2)
Zn2—Gd1—O3—C20166.7 (4)C15—O1—Zn3—O2151.4 (5)
Zn3—Gd1—O3—C2010.9 (4)Gd1—O1—Zn3—O232.39 (17)
O1—Gd1—O3—C33179.8 (5)C15—O1—Zn3—N12.1 (5)
O6—Gd1—O3—C3330.6 (5)Gd1—O1—Zn3—N1174.0 (2)
O11—Gd1—O3—C3318.7 (6)C15—O1—Zn3—N271.9 (6)
O10—Gd1—O3—C33126.5 (5)Gd1—O1—Zn3—N2112.0 (3)
O5—Gd1—O3—C3339.1 (5)C15—O1—Zn3—Gd1176.2 (6)
O2—Gd1—O3—C33145.4 (5)C22—N1—Zn3—O9117.0 (7)
O8—Gd1—O3—C3393.7 (5)C45—N1—Zn3—O968.9 (5)
O7—Gd1—O3—C33101.3 (5)C22—N1—Zn3—O260.8 (8)
Zn2—Gd1—O3—C335.1 (5)C45—N1—Zn3—O2113.3 (6)
Zn3—Gd1—O3—C33177.4 (5)C22—N1—Zn3—O13.7 (7)
C59—C51—O4—C541.6 (10)C45—N1—Zn3—O1177.9 (5)
C28—C51—O4—C54177.7 (6)C22—N1—Zn3—N2136.9 (7)
C17—C25—O5—Zn23.1 (8)C45—N1—Zn3—N237.2 (5)
C24—C25—O5—Zn2178.0 (4)C22—N1—Zn3—Gd19.1 (8)
C17—C25—O5—Gd1170.7 (4)C45—N1—Zn3—Gd1176.8 (4)
C24—C25—O5—Gd18.1 (8)C26—N2—Zn3—O9101.2 (6)
O1—Gd1—O5—C2524.8 (5)C27—N2—Zn3—O990.2 (6)
O6—Gd1—O5—C25147.6 (5)C26—N2—Zn3—O23.1 (7)
O11—Gd1—O5—C25128.0 (5)C27—N2—Zn3—O2165.5 (5)
O10—Gd1—O5—C2558.3 (5)C26—N2—Zn3—O178.5 (7)
O2—Gd1—O5—C2593.2 (9)C27—N2—Zn3—O190.1 (6)
O3—Gd1—O5—C2564.0 (5)C26—N2—Zn3—N1155.0 (7)
O8—Gd1—O5—C25115.2 (5)C27—N2—Zn3—N113.6 (6)
O7—Gd1—O5—C257.1 (5)C26—N2—Zn3—Gd112.6 (8)
Zn2—Gd1—O5—C25174.9 (6)C27—N2—Zn3—Gd1156.0 (5)
Zn3—Gd1—O5—C2513.1 (6)O1—Gd1—Zn3—O9121.4 (2)
O1—Gd1—O5—Zn2150.10 (15)O6—Gd1—Zn3—O9156.8 (2)
O6—Gd1—O5—Zn227.30 (15)O11—Gd1—Zn3—O944.04 (18)
O11—Gd1—O5—Zn257.05 (16)O10—Gd1—Zn3—O90.79 (18)
O10—Gd1—O5—Zn2126.74 (16)O5—Gd1—Zn3—O957.0 (2)
O2—Gd1—O5—Zn291.9 (7)O2—Gd1—Zn3—O9106.0 (2)
O3—Gd1—O5—Zn2110.87 (18)O3—Gd1—Zn3—O9125.58 (16)
O8—Gd1—O5—Zn259.71 (19)O8—Gd1—Zn3—O9166.57 (16)
O7—Gd1—O5—Zn2177.9 (2)O7—Gd1—Zn3—O962.04 (16)
Zn3—Gd1—O5—Zn2172.02 (4)O1—Gd1—Zn3—O2132.6 (2)
C34—C21—O6—Zn2176.5 (4)O6—Gd1—Zn3—O250.8 (3)
C29—C21—O6—Zn23.1 (9)O11—Gd1—Zn3—O262.0 (2)
C34—C21—O6—Gd15.7 (8)O10—Gd1—Zn3—O2106.8 (2)
C29—C21—O6—Gd1174.7 (5)O5—Gd1—Zn3—O2163.0 (2)
O1—Gd1—O6—C2145.0 (5)O3—Gd1—Zn3—O2128.4 (2)
O11—Gd1—O6—C21127.2 (5)O8—Gd1—Zn3—O260.6 (2)
O10—Gd1—O6—C21142.7 (5)O7—Gd1—Zn3—O2168.0 (2)
O5—Gd1—O6—C21154.3 (5)O6—Gd1—Zn3—O181.8 (3)
O2—Gd1—O6—C2135.7 (5)O11—Gd1—Zn3—O1165.4 (2)
O3—Gd1—O6—C2179.4 (5)O10—Gd1—Zn3—O1120.6 (2)
O8—Gd1—O6—C217.0 (5)O5—Gd1—Zn3—O164.3 (2)
O7—Gd1—O6—C21129.9 (5)O2—Gd1—Zn3—O1132.6 (2)
Zn2—Gd1—O6—C21178.3 (6)O3—Gd1—Zn3—O14.2 (2)
Zn3—Gd1—O6—C214.2 (6)O8—Gd1—Zn3—O172.0 (2)
O1—Gd1—O6—Zn2136.78 (16)O7—Gd1—Zn3—O159.3 (2)
O11—Gd1—O6—Zn251.05 (17)O1—Gd1—Zn3—N17.9 (3)
O10—Gd1—O6—Zn235.6 (4)O6—Gd1—Zn3—N189.7 (3)
O5—Gd1—O6—Zn227.41 (15)O11—Gd1—Zn3—N1157.5 (3)
O2—Gd1—O6—Zn2142.55 (15)O10—Gd1—Zn3—N1112.7 (3)
O3—Gd1—O6—Zn2102.29 (17)O5—Gd1—Zn3—N156.5 (3)
O8—Gd1—O6—Zn2174.7 (2)O2—Gd1—Zn3—N1140.5 (3)
O7—Gd1—O6—Zn251.8 (2)O3—Gd1—Zn3—N112.1 (3)
Zn3—Gd1—O6—Zn2174.04 (4)O8—Gd1—Zn3—N179.9 (3)
C52—C24—O7—C379.7 (10)O7—Gd1—Zn3—N151.5 (3)
C25—C24—O7—C37169.5 (6)O1—Gd1—Zn3—N2119.3 (3)
C52—C24—O7—Gd1177.5 (6)O6—Gd1—Zn3—N237.5 (3)
C25—C24—O7—Gd13.4 (7)O11—Gd1—Zn3—N275.3 (3)
O1—Gd1—O7—C24145.4 (4)O10—Gd1—Zn3—N2120.1 (3)
O6—Gd1—O7—C2422.0 (4)O5—Gd1—Zn3—N2176.4 (3)
O11—Gd1—O7—C2464.6 (4)O2—Gd1—Zn3—N213.3 (3)
O10—Gd1—O7—C24125.1 (4)O3—Gd1—Zn3—N2115.1 (3)
O5—Gd1—O7—C244.7 (4)O8—Gd1—Zn3—N247.2 (3)
O2—Gd1—O7—C24172.8 (4)O7—Gd1—Zn3—N2178.6 (3)
Acknowledgements top

The authors gratefully acknowledge financial support from the NSFC of China (No. 21102039), Heilongjiang Province (Nos. 11551336 and 11521205), the Undergraduate Open Experiment Programme of Heilongjiang University and the Undergraduate Science and Technique Innovation Programme of Students and Heilongjiang University (No. QL201021).

references
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