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Acta Cryst. (2008). E64, m1179-m1180    [ doi:10.1107/S1600536808026147 ]

Aquadipicrato(tetraethylene glycol)gadolinium(III) picrate methanol hemisolvate

E. Kusrini, M. I. Saleh, R. Kia and H.-K. Fun

Abstract top

The asymmetric unit of the title compound [systematic name: aquabis(2,4,6-trinitrophenolato)(3,6,9-trioxaundecane-1,11-diol)gadolinium(III) 2,4,6-trinitrophenolate methanol hemisolvate], [Gd(C6H2N3O7)2(C8H18O5)(H2O)](C6H2N3O7)·0.5CH4O, contains two crystallographically independent GdIII complex cations with two uncoordinated picrate anions and one methanol molecule. Each GdIII atom has nine coordination sites occupied by five O atoms of tetraethylene glycol as a pentadentate ligand, one O atom of a water molecule and three O atoms of the two picrate anions as bidentate and monodentate ligands. The geometry is distorted tricapped trigonal prismatic. The mean planes of the two coordinated mono- and bidentate picrate ligands to the GdIII center are almost perpendicular to each other, as indicated by the dihedral angles of 89.92 (8) and 86.60 (8)° in the two complex cations. The ions are arranged in a two-dimensional network parallel to the ac plane. Short O...O and N...O contacts between the nitro groups, intramolecular C-H...O hydrogen bonds, intermolecular O-H...O, O-H...N and C-H...O hydrogen bonds, and two [pi]-[pi] interactions between benzene rings [centroid-centroid distances = 3.8073 (10)-3.9831 (10) Å] are observed. The methanol solvent molecule is disordered over two positions, with site-occupancy factors of ca 0.6 and 0.4.

Comment top

The tetraethylene glycol (EO4) molecule was chosen as a ligand, based on the following considerations, (i) it is a flexible ligand and its donor oxygen atoms can be coordinated to LnIII ion in a pentadentate mode, (ii) shielding the encapsulated LnIII ion from further interaction with the surrounding atoms and/or water molecules, and (iii) its terminal hydroxy groups can act not only as oxygen donor atoms but also as hydrogen-bond donors (Kusrini et al., 2008). The lanthanide complexes with the EO4 ligand showed the formation of salt-type compounds with molecular formula of [Ln.Xn(EO4)], [Ln(OH2)y(EO4)][X]n or [Ln.Xn.(OH2)y(EO4)][X], where X can be halogen, NO3- and SCN- (Rogers, Rollins et al., 1991; Rogers Russel et al., 1991; Rogers & Henry, 1992; Rogers et al. 1997; Casellato et al., 1982). Meanwhile, the EO4—Ln-Pic complex coordinated to the LnIII ions in the coordination sphere have yet to be described in the literature where Pic = picrate anion. In the title structure, the [Gd(EO4)(Pic)2(H2O)][Pic].0.5CH3OH complex was obtained from a solution mixture containing EO4, picric acid (HPic) and gadolinium nitrate hexahydrate.

In the title compound (Fig. 1), each gadolinium has nine coordination sites occupied by five oxygen atoms from the tetraethylene glycol (EO4) as a pentadentate mode, an oxygen of water molecule, and three oxygen atoms of the two picrate anions as bidentate and monodentate ligands, respectively. Bond lengths and angles have normal values (Allen et al., 1987). The geometry is that of a distorted tricapped trigonal prism. The asymmetric unit of the crystal structure is composed of two crystallographically independent molecules of the complex, (A and B) with two uncoordinated picrate anions and one methanol solvent. The oxygen atom of the methanol molecule is disordered over two positions and the refined site-occupancy factors of the disordered parts are 0.603 (6) and 0.397 (6). The mean plane of the two coordinated mono- and bidentate picrate anions to the GdIII center are almost perpendicular to each other which can be indicated from the dihedral angles of 89.92 (8) and 86.60 (8)° in molecule A and B, respectively. In the crystal structure, molecules are arranged into 2-D infinite networks parallel to the ac plane. Because of the presence of many nitro-groups in the structure of the title compound, some of the intermolecular contacts, especially for the oxygen atoms, are shorter than the sum of the van der Waals radii of the relevant atoms (Allen et al., 1998) (Table 1). The crystal structure is stabilized by intramolecular C—H···O (× 4), intermolecular O—H···O (× 13), O—H···N (× 3), C—H···O (× 10) hydrogen bonds (Table 2). π-π interactions between the C15A–C20A (centroid Cg1) and C21A–C26A (centroid Cg2) rings in the molecule A [Cg1···Cg2i = 3.8073 (10) Å; symmetry code: (i) x, y, z] and the C15B–C20B (centroid Cg3) and C21B–C26B (centroid Cg4) rings in the molecule B [Cg3···Cg4i = 3.9831 (10) Å; symmetry code: (i) 1 + x, y, z] are observed.

Related literature top

For hydrogen-bond motifs, see: Bernstein et al. (1995). For bond-length data, see: Allen et al. (1987, 1998); For related literature, see, for example: Kusrini et al. (2008); Rogers, Rollins et al. (1991); Rogers, Russel et al. (1991); Rogers & Henry (1992); Rogers et al. (1997); Casellato et al. (1982).

Experimental top

Gd(NO3)3.6H2O (0.434 g, 1 mmol), EO4 (0.78 g, 4 mmol) and picric acid (0.91 g, 3.97 mmol) were dissolved in 15 ml mixture of acetonitrile-methanol (1:1 v/v) in a 50 ml beaker. A clear yellow solution was obtained and was then covered by aluminium foil to allow for slow evaporation at room temperature. Yellow crystalline solid was visible after one day with 80% yield. Decomposition point 480.8–499.2 K. Anal. Calc.: C, 29.03; H, 2.32; N, 11.72. Found: C, 30.02; H, 2.20; N, 11.63%.

Refinement top

The hydrogen atoms of the coordinated water molecules, hydroxy groups, and hydrogen atoms bound to the oxygen of the methanol solvent were initially located from the difference Fourier map and refined as riding with the parent atoms after using distance restraints. The rest of the hydrogen atoms were constrained and allowed to ride on the parent atoms. The C—O distances of the disordered methanol were refined with a C—O distance restraint of 1.359 (1) Å. The highest peak is located 0.69 Å from Gd1A and the deepest hole is located 0.49 Å from C21.

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2 (Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003).

Figures top
[Figure 1] Fig. 1. The molecular structure of (I), showing 40% probability displacement ellipsoids. For clarity, only hydrogen atoms involved in intramolecular interactions (shown as dashed lines) were drawn.
[Figure 2] Fig. 2. The crystal packing of (I), viewed down the a axis, showing chains along the c axis and stacking of these chains along the a axis. Intermolecular interactions are shown as dashed lines.
[Figure 3] Fig. 3. The crystal packing of (I), viewed down the b axis, showing chains along the c axis. Intermolecular interactions are shown as dashed lines.
aquabis(2,4,6-trinitrophenolato)(3,6,9-trioxaundecane-1,11- diol)gadolinium(III) 2,4,6-trinitrophenolate methanol hemisolvate top
Crystal data top
[Gd(C6H2N3O7)2(C8H18O5)(H2O)](C6H2N3O7)·0.5CH4OZ = 4
Mr = 1069.83F000 = 2136
Triclinic, P1Dx = 1.951 Mg m−3
Hall symbol: -P 1Mo Kα radiation
λ = 0.71073 Å
a = 8.1816 (6) ÅCell parameters from 9911 reflections
b = 18.6657 (14) Åθ = 2.5–37.5º
c = 24.9646 (18) ŵ = 1.94 mm−1
α = 104.188 (3)ºT = 100.0 (1) K
β = 96.445 (4)ºBlock, yellow
γ = 95.483 (4)º0.51 × 0.31 × 0.16 mm
V = 3642.7 (5) Å3
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer		38087 independent reflections
Radiation source: fine-focus sealed tube30033 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.041
T = 100.0(1) Kθmax = 37.5º
φ and ω scansθmin = 0.9º
Absorption correction: multi-scan
(SADABS; Bruker, 2005)		h = −13→13
Tmin = 0.432, Tmax = 0.736k = −31→31
125488 measured reflectionsl = −39→42
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)] = 0.033H-atom parameters constrained
wR(F2) = 0.092  w = 1/[σ2(Fo2) + (0.0417P)2 + 1.2298P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max = 0.004
38087 reflectionsΔρmax = 1.66 e Å−3
1158 parametersΔρmin = −1.65 e Å−3
2 restraintsExtinction correction: none
Primary atom site location: structure-invariant direct methods
Crystal data top
[Gd(C6H2N3O7)2(C8H18O5)(H2O)](C6H2N3O7)·0.5CH4Oγ = 95.483 (4)º
Mr = 1069.83V = 3642.7 (5) Å3
Triclinic, P1Z = 4
a = 8.1816 (6) ÅMo Kα
b = 18.6657 (14) ŵ = 1.94 mm−1
c = 24.9646 (18) ÅT = 100.0 (1) K
α = 104.188 (3)º0.51 × 0.31 × 0.16 mm
β = 96.445 (4)º
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer		38087 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2005)		30033 reflections with I > 2σ(I)
Tmin = 0.432, Tmax = 0.736Rint = 0.041
125488 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0332 restraints
wR(F2) = 0.092H-atom parameters constrained
S = 1.08Δρmax = 1.66 e Å−3
38087 reflectionsΔρmin = −1.65 e Å−3
1158 parameters
Special details top

Experimental. The low-temperature data was collected with the Oxford Cyrosystem Cobra low-temperature attachment.

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*/UeqOcc. (<1)
Gd1A0.608042 (9)0.265676 (4)0.296852 (3)0.00868 (2)
O1A0.70249 (16)0.40233 (7)0.32150 (6)0.0145 (2)
H1OA0.80470.42230.34280.022*
O2A0.38621 (15)0.34928 (7)0.29427 (6)0.0135 (2)
O3A0.33119 (15)0.21771 (7)0.31087 (6)0.0143 (2)
O4A0.59775 (16)0.15781 (7)0.33783 (6)0.0138 (2)
O5A0.76342 (16)0.16250 (7)0.25563 (6)0.0134 (2)
H5OA0.80250.15690.22480.020*
O6A0.59384 (15)0.31159 (7)0.39285 (5)0.0127 (2)
O7A0.88396 (15)0.28346 (8)0.35329 (6)0.0150 (2)
O8A1.07633 (18)0.27812 (9)0.41795 (7)0.0224 (3)
O9A1.15721 (19)0.48956 (9)0.57962 (7)0.0246 (3)
O10A0.9409 (2)0.52591 (10)0.61570 (7)0.0309 (4)
O11A0.3917 (2)0.36844 (13)0.52115 (8)0.0344 (4)
O12A0.36987 (19)0.40568 (9)0.44551 (7)0.0229 (3)
O13A0.46255 (16)0.21694 (7)0.20835 (5)0.0139 (2)
O14A0.40001 (19)0.06007 (9)0.17781 (7)0.0236 (3)
O15A0.6385 (2)0.03453 (8)0.15272 (7)0.0208 (3)
O16A0.6813 (3)0.10092 (10)−0.02582 (7)0.0300 (4)
O17A0.6941 (3)0.21908 (10)−0.02011 (8)0.0330 (4)
O18A0.5510 (2)0.38656 (8)0.14289 (7)0.0265 (3)
O19A0.3520 (2)0.34043 (9)0.17970 (7)0.0235 (3)
N1A0.94711 (17)0.29986 (8)0.40316 (6)0.0127 (2)
N2A1.0056 (2)0.48615 (9)0.57909 (7)0.0204 (3)
N3A0.45121 (19)0.38771 (9)0.48325 (7)0.0164 (3)
N4A0.52166 (19)0.07145 (8)0.15486 (7)0.0147 (3)
N5A0.6605 (2)0.16457 (10)−0.00207 (7)0.0208 (3)
N6A0.4659 (2)0.33349 (9)0.15173 (7)0.0178 (3)
C1A0.4220 (2)0.42868 (10)0.31465 (9)0.0183 (3)
H1AA0.41920.44390.35450.022*
H1AB0.34140.45290.29630.022*
C2A0.5933 (2)0.44906 (10)0.30162 (9)0.0174 (3)
H2AA0.59080.44170.26170.021*
H2AB0.63210.50100.31980.021*
C3A0.2176 (2)0.32386 (11)0.29847 (9)0.0188 (3)
H3AA0.14140.34320.27450.023*
H3AB0.19560.34110.33660.023*
C4A0.1945 (2)0.24033 (10)0.28073 (8)0.0153 (3)
H4AA0.09020.22060.28980.018*
H4AB0.19510.22270.24080.018*
C5A0.8040 (2)0.10940 (11)0.28633 (9)0.0168 (3)
H5AA0.89600.13100.31580.020*
H5AB0.83550.06560.26180.020*
C6A0.6532 (2)0.08899 (10)0.31061 (9)0.0181 (3)
H6AA0.56750.05940.28140.022*
H6AB0.67960.06030.33730.022*
C7A0.4518 (2)0.14620 (10)0.36443 (8)0.0152 (3)
H7AA0.45740.18500.39870.018*
H7AB0.44690.09850.37350.018*
C8A0.3011 (2)0.14796 (10)0.32535 (8)0.0167 (3)
H8AA0.28760.10630.29240.020*
H8AB0.20240.14610.34340.020*
C9A0.69105 (19)0.34734 (9)0.43571 (7)0.0110 (3)
C10A0.8676 (2)0.34773 (9)0.44433 (7)0.0116 (3)
C11A0.9715 (2)0.39089 (10)0.49124 (7)0.0135 (3)
H11A1.08550.38950.49480.016*
C12A0.9006 (2)0.43587 (10)0.53250 (7)0.0145 (3)
C13A0.7286 (2)0.43369 (10)0.53063 (8)0.0144 (3)
H13A0.68240.46100.56030.017*
C14A0.6309 (2)0.39024 (9)0.48405 (7)0.0123 (3)
C15A0.4911 (2)0.20371 (9)0.15823 (7)0.0120 (3)
C16A0.5279 (2)0.13263 (9)0.12793 (7)0.0119 (3)
O26B0.0053 (2)0.05816 (10)0.69472 (7)0.0287 (4)
O25B0.0163 (2)−0.02844 (9)0.62066 (8)0.0285 (3)
C17A0.5823 (2)0.11839 (10)0.07656 (7)0.0137 (3)
H17A0.60830.07150.05960.016*
C18A0.5970 (2)0.17664 (10)0.05095 (8)0.0154 (3)
C19A0.5578 (2)0.24678 (10)0.07571 (8)0.0165 (3)
H19A0.56840.28510.05800.020*
C20A0.5029 (2)0.25867 (9)0.12696 (8)0.0138 (3)
O20A−0.08406 (16)0.19331 (7)0.17167 (6)0.0145 (2)
O21A0.02614 (19)0.07122 (8)0.19759 (6)0.0192 (3)
O22A0.0011 (2)−0.02114 (8)0.12384 (7)0.0220 (3)
O23A0.2676 (2)0.03397 (9)−0.02551 (7)0.0271 (3)
O24A0.2653 (2)0.14258 (9)−0.04213 (7)0.0244 (3)
O25A0.10238 (18)0.33937 (8)0.08951 (7)0.0201 (3)
O26A−0.1005 (2)0.31757 (8)0.13400 (7)0.0239 (3)
N7A0.01859 (19)0.04607 (9)0.14720 (7)0.0148 (3)
N8A0.2310 (2)0.09754 (10)−0.01506 (7)0.0176 (3)
N9A0.01088 (19)0.29658 (9)0.10700 (7)0.0148 (3)
C21A−0.01043 (19)0.17214 (9)0.13013 (7)0.0118 (3)
C22A0.0393 (2)0.09818 (10)0.11261 (7)0.0129 (3)
C23A0.1114 (2)0.07294 (10)0.06538 (8)0.0140 (3)
H23A0.13610.02420.05540.017*
C24A0.1464 (2)0.12191 (10)0.03279 (8)0.0145 (3)
C25A0.1119 (2)0.19470 (10)0.04735 (8)0.0140 (3)
H25A0.13950.22720.02590.017*
C26A0.0361 (2)0.21845 (9)0.09399 (8)0.0128 (3)
O1WA0.78489 (17)0.30413 (7)0.23642 (6)0.0155 (2)
H1WA0.72880.32250.21350.023*
H2WA0.82260.26640.21740.023*
Gd1B0.623445 (9)0.270023 (4)0.795291 (3)0.00896 (2)
O1B0.76865 (16)0.16094 (7)0.75866 (6)0.0140 (2)
H1OB0.79830.15740.72710.021*
O2B0.62109 (17)0.17222 (7)0.84744 (6)0.0157 (2)
O3B0.35138 (16)0.20964 (8)0.80006 (6)0.0170 (3)
O4B0.39681 (15)0.35279 (7)0.79379 (6)0.0137 (2)
O5B0.71578 (16)0.40701 (7)0.81105 (6)0.0142 (2)
H5OB0.77440.43270.84210.021*
O6B0.59521 (15)0.32557 (7)0.88968 (5)0.0124 (2)
O7B0.89350 (16)0.29763 (8)0.85595 (6)0.0152 (2)
O8B1.07183 (17)0.28653 (9)0.92279 (6)0.0198 (3)
O9B1.13002 (17)0.49605 (8)1.08765 (6)0.0183 (3)
O10B0.9107 (2)0.50501 (9)1.12945 (7)0.0255 (3)
O11B0.37097 (19)0.37478 (13)1.01842 (8)0.0332 (4)
O12B0.36282 (17)0.41048 (9)0.94234 (6)0.0194 (3)
O13B0.49420 (16)0.23621 (7)0.70484 (5)0.0147 (2)
O14B0.4135 (2)0.35851 (9)0.66194 (8)0.0296 (4)
O15B0.6582 (2)0.39089 (9)0.64435 (9)0.0350 (4)
O16B0.7352 (2)0.20034 (11)0.47319 (7)0.0300 (4)
O17B0.6716 (3)0.08345 (10)0.46982 (7)0.0339 (4)
O18B0.6098 (2)0.03455 (8)0.65242 (7)0.0220 (3)
O19B0.40166 (19)0.08514 (9)0.68585 (7)0.0225 (3)
N1B0.94693 (17)0.31047 (8)0.90670 (6)0.0128 (2)
N2B0.9795 (2)0.48073 (9)1.08858 (7)0.0156 (3)
N3B0.43708 (19)0.39219 (9)0.98113 (7)0.0149 (3)
N4B0.5420 (2)0.34383 (9)0.64440 (7)0.0185 (3)
N5B0.6820 (2)0.15013 (11)0.49316 (7)0.0214 (3)
N6B0.5149 (2)0.08225 (9)0.65742 (7)0.0155 (3)
C1B0.7688 (3)0.09786 (11)0.78241 (9)0.0202 (4)
H1BA0.87060.07570.77800.024*
H1BB0.67580.06040.76410.024*
C2B0.7550 (3)0.12655 (11)0.84265 (9)0.0202 (3)
H2BA0.73240.08530.85910.024*
H2BB0.85820.15590.86230.024*
C3B0.4660 (3)0.13103 (12)0.84965 (10)0.0240 (4)
H3BA0.47080.11560.88410.029*
H3BB0.44280.08680.81860.029*
C4B0.3342 (3)0.17916 (13)0.84669 (10)0.0235 (4)
H4BA0.22600.15030.84180.028*
H4BB0.34590.21880.88080.028*
C5B0.2127 (2)0.24281 (11)0.77987 (8)0.0164 (3)
H5BA0.11090.22070.78910.020*
H5BB0.20290.23350.73960.020*
C6B0.2388 (2)0.32506 (11)0.80617 (9)0.0182 (3)
H6BA0.15100.34880.79090.022*
H6BB0.23930.33500.84620.022*
C7B0.4356 (2)0.43206 (10)0.81514 (9)0.0170 (3)
H7BA0.44700.44590.85560.020*
H7BB0.34870.45720.80080.020*
C8B0.5965 (2)0.45294 (10)0.79583 (8)0.0156 (3)
H8BA0.58000.44560.75570.019*
H8BB0.63650.50500.81310.019*
C9B0.68495 (19)0.35609 (9)0.93546 (7)0.0107 (3)
C10B0.8610 (2)0.35562 (9)0.94724 (7)0.0116 (3)
C11B0.9585 (2)0.39483 (9)0.99652 (7)0.0126 (3)
H11B1.07290.39471.00110.015*
C12B0.8811 (2)0.43424 (10)1.03869 (7)0.0132 (3)
C13B0.7086 (2)0.42982 (10)1.03446 (7)0.0135 (3)
H13B0.65740.45111.06490.016*
C14B0.6169 (2)0.39315 (9)0.98415 (7)0.0121 (3)
C15B0.5251 (2)0.21481 (9)0.65524 (7)0.0123 (3)
C16B0.5606 (2)0.26544 (10)0.62181 (8)0.0143 (3)
C17B0.6144 (2)0.24619 (10)0.57067 (8)0.0165 (3)
H17B0.64210.28210.55200.020*
C18B0.6263 (2)0.17137 (11)0.54758 (8)0.0162 (3)
C19B0.5903 (2)0.11747 (10)0.57550 (8)0.0153 (3)
H19B0.59940.06770.55970.018*
C20B0.5405 (2)0.13945 (9)0.62743 (7)0.0133 (3)
O20B−0.07838 (16)0.18632 (7)0.67524 (6)0.0144 (2)
O21B0.0602 (2)0.32506 (8)0.67484 (7)0.0252 (3)
O22B0.0310 (3)0.33386 (10)0.59029 (8)0.0379 (5)
O23B0.2717 (2)0.15015 (10)0.46334 (7)0.0295 (4)
O24B0.2570 (3)0.03689 (11)0.47143 (8)0.0322 (4)
N7B0.0490 (2)0.29762 (9)0.62461 (8)0.0197 (3)
N8B0.2323 (2)0.10193 (11)0.48694 (8)0.0210 (3)
N9B0.0183 (2)0.03712 (9)0.64518 (7)0.0176 (3)
C21B0.0047 (2)0.16787 (10)0.63562 (7)0.0125 (3)
C22B0.0628 (2)0.21878 (10)0.60433 (8)0.0140 (3)
C23B0.1300 (2)0.19784 (11)0.55588 (8)0.0165 (3)
H23B0.15860.23250.53620.020*
C24B0.1545 (2)0.12411 (11)0.53678 (8)0.0162 (3)
C25B0.1153 (2)0.07156 (11)0.56596 (8)0.0162 (3)
H25B0.13570.02250.55310.019*
C26B0.0457 (2)0.09360 (10)0.61429 (8)0.0142 (3)
O1WB0.82835 (17)0.30080 (7)0.74100 (6)0.0173 (3)
H1WB0.82520.33560.72360.026*
H2WB0.85240.26370.71610.026*
C210.9877 (4)0.50655 (12)0.25975 (12)0.0486 (8)
H21A1.09390.51510.28250.073*0.603 (6)
H21B0.99010.53570.23300.073*0.603 (6)
H21C0.90410.52080.28300.073*0.603 (6)
H21D1.07290.48710.27960.073*0.397 (6)
H21E1.03650.53380.23630.073*0.397 (6)
H21F0.93300.53910.28600.073*0.397 (6)
O1X0.9553 (7)0.43300 (12)0.23294 (15)0.0384 (9)0.603 (6)
H1XA0.94240.42810.19910.058*0.603 (6)
O2X0.8802 (7)0.4470 (2)0.2285 (2)0.0384 (9)0.397 (6)
H1XB0.92780.40970.22300.058*0.397 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Gd1A0.00928 (3)0.00890 (3)0.00746 (4)0.00089 (2)0.00152 (2)0.00129 (2)
O1A0.0159 (5)0.0117 (5)0.0139 (6)0.0005 (4)−0.0007 (4)0.0013 (4)
O2A0.0133 (5)0.0126 (5)0.0144 (6)0.0030 (4)0.0028 (4)0.0023 (4)
O3A0.0109 (5)0.0158 (5)0.0167 (6)−0.0007 (4)0.0004 (4)0.0068 (5)
O4A0.0156 (5)0.0120 (5)0.0165 (6)0.0031 (4)0.0086 (4)0.0058 (4)
O5A0.0162 (5)0.0124 (5)0.0136 (6)0.0043 (4)0.0056 (4)0.0046 (4)
O6A0.0115 (5)0.0158 (5)0.0085 (5)−0.0007 (4)0.0007 (4)−0.0001 (4)
O7A0.0120 (5)0.0211 (6)0.0098 (6)0.0016 (4)0.0007 (4)0.0008 (5)
O8A0.0158 (6)0.0304 (8)0.0207 (7)0.0106 (5)−0.0005 (5)0.0046 (6)
O9A0.0236 (7)0.0241 (7)0.0213 (8)−0.0081 (6)−0.0079 (5)0.0060 (6)
O10A0.0424 (10)0.0256 (8)0.0157 (7)−0.0028 (7)−0.0006 (7)−0.0069 (6)
O11A0.0209 (7)0.0640 (13)0.0272 (9)0.0093 (8)0.0119 (6)0.0233 (9)
O12A0.0203 (6)0.0293 (8)0.0209 (7)0.0096 (6)0.0005 (5)0.0083 (6)
O13A0.0145 (5)0.0178 (6)0.0083 (5)0.0018 (4)0.0014 (4)0.0012 (4)
O14A0.0225 (6)0.0266 (7)0.0247 (8)−0.0016 (6)0.0078 (6)0.0119 (6)
O15A0.0280 (7)0.0145 (6)0.0216 (7)0.0075 (5)0.0053 (6)0.0053 (5)
O16A0.0508 (11)0.0251 (8)0.0191 (8)0.0156 (7)0.0177 (7)0.0056 (6)
O17A0.0573 (12)0.0258 (8)0.0220 (8)0.0049 (8)0.0190 (8)0.0116 (7)
O18A0.0382 (9)0.0136 (6)0.0271 (8)0.0030 (6)0.0040 (7)0.0042 (6)
O19A0.0295 (7)0.0247 (7)0.0174 (7)0.0130 (6)0.0054 (6)0.0031 (6)
N1A0.0112 (5)0.0149 (6)0.0114 (6)0.0021 (4)0.0012 (4)0.0026 (5)
N2A0.0284 (8)0.0160 (7)0.0138 (7)−0.0052 (6)−0.0041 (6)0.0041 (6)
N3A0.0152 (6)0.0191 (7)0.0147 (7)0.0051 (5)0.0039 (5)0.0021 (6)
N4A0.0184 (6)0.0125 (6)0.0122 (7)−0.0008 (5)0.0016 (5)0.0025 (5)
N5A0.0301 (8)0.0221 (8)0.0122 (7)0.0045 (6)0.0067 (6)0.0059 (6)
N6A0.0244 (7)0.0152 (7)0.0131 (7)0.0066 (5)−0.0004 (6)0.0023 (5)
C1A0.0213 (8)0.0116 (7)0.0233 (9)0.0061 (6)0.0062 (7)0.0042 (6)
C2A0.0210 (8)0.0126 (7)0.0187 (9)0.0017 (6)0.0024 (6)0.0047 (6)
C3A0.0119 (6)0.0195 (8)0.0263 (10)0.0048 (6)0.0062 (6)0.0057 (7)
C4A0.0099 (6)0.0196 (8)0.0159 (8)0.0019 (5)0.0015 (5)0.0039 (6)
C5A0.0172 (7)0.0176 (7)0.0208 (9)0.0069 (6)0.0077 (6)0.0107 (7)
C6A0.0193 (7)0.0140 (7)0.0245 (10)0.0038 (6)0.0083 (7)0.0086 (7)
C7A0.0176 (7)0.0148 (7)0.0157 (8)0.0018 (6)0.0079 (6)0.0063 (6)
C8A0.0156 (7)0.0151 (7)0.0194 (9)−0.0019 (6)0.0046 (6)0.0048 (6)
C9A0.0116 (6)0.0111 (6)0.0101 (7)0.0011 (5)0.0010 (5)0.0028 (5)
C10A0.0127 (6)0.0124 (6)0.0089 (7)0.0007 (5)0.0009 (5)0.0020 (5)
C11A0.0136 (6)0.0149 (7)0.0115 (7)−0.0017 (5)−0.0008 (5)0.0049 (6)
C12A0.0190 (7)0.0121 (7)0.0099 (7)−0.0022 (5)−0.0021 (5)0.0014 (5)
C13A0.0193 (7)0.0125 (7)0.0103 (7)0.0014 (5)0.0003 (6)0.0017 (5)
C14A0.0141 (6)0.0126 (6)0.0097 (7)0.0021 (5)0.0019 (5)0.0014 (5)
C15A0.0118 (6)0.0138 (7)0.0092 (7)0.0013 (5)0.0008 (5)0.0014 (5)
C16A0.0140 (6)0.0107 (6)0.0113 (7)0.0010 (5)0.0020 (5)0.0035 (5)
O26B0.0447 (10)0.0307 (8)0.0210 (8)0.0169 (7)0.0188 (7)0.0151 (7)
O25B0.0439 (10)0.0182 (7)0.0265 (9)0.0086 (6)0.0066 (7)0.0091 (6)
C17A0.0179 (7)0.0127 (7)0.0104 (7)0.0038 (5)0.0034 (5)0.0018 (5)
C18A0.0207 (7)0.0155 (7)0.0104 (7)0.0024 (6)0.0033 (6)0.0037 (6)
C19A0.0234 (8)0.0146 (7)0.0118 (8)0.0016 (6)0.0023 (6)0.0044 (6)
C20A0.0184 (7)0.0116 (6)0.0114 (7)0.0034 (5)0.0013 (5)0.0026 (5)
O20A0.0161 (5)0.0162 (5)0.0125 (6)0.0044 (4)0.0062 (4)0.0033 (4)
O21A0.0251 (6)0.0221 (6)0.0136 (6)0.0077 (5)0.0069 (5)0.0068 (5)
O22A0.0292 (7)0.0140 (6)0.0233 (8)0.0045 (5)0.0035 (6)0.0056 (5)
O23A0.0381 (9)0.0251 (7)0.0219 (8)0.0170 (7)0.0140 (7)0.0039 (6)
O24A0.0326 (8)0.0267 (7)0.0181 (7)0.0068 (6)0.0143 (6)0.0078 (6)
O25A0.0238 (6)0.0172 (6)0.0233 (7)0.0025 (5)0.0085 (5)0.0103 (5)
O26A0.0315 (7)0.0194 (6)0.0270 (8)0.0111 (6)0.0177 (6)0.0084 (6)
N7A0.0148 (6)0.0153 (6)0.0167 (7)0.0047 (5)0.0047 (5)0.0068 (5)
N8A0.0198 (7)0.0213 (7)0.0123 (7)0.0068 (6)0.0059 (5)0.0019 (6)
N9A0.0176 (6)0.0145 (6)0.0136 (7)0.0037 (5)0.0041 (5)0.0045 (5)
C21A0.0107 (6)0.0137 (6)0.0112 (7)0.0018 (5)0.0026 (5)0.0029 (5)
C22A0.0142 (6)0.0136 (7)0.0117 (7)0.0033 (5)0.0035 (5)0.0034 (6)
C23A0.0146 (6)0.0160 (7)0.0118 (7)0.0049 (5)0.0040 (5)0.0022 (6)
C24A0.0159 (7)0.0166 (7)0.0115 (7)0.0047 (5)0.0045 (5)0.0023 (6)
C25A0.0150 (6)0.0165 (7)0.0117 (7)0.0036 (5)0.0043 (5)0.0042 (6)
C26A0.0154 (6)0.0108 (6)0.0130 (7)0.0027 (5)0.0051 (5)0.0026 (5)
O1WA0.0189 (6)0.0133 (5)0.0150 (6)0.0006 (4)0.0078 (5)0.0031 (5)
Gd1B0.00998 (3)0.00894 (3)0.00780 (4)0.00133 (2)0.00178 (2)0.00161 (2)
O1B0.0186 (5)0.0129 (5)0.0131 (6)0.0052 (4)0.0079 (4)0.0048 (4)
O2B0.0194 (6)0.0143 (5)0.0176 (6)0.0056 (4)0.0088 (5)0.0079 (5)
O3B0.0131 (5)0.0220 (6)0.0179 (7)−0.0014 (4)0.0018 (4)0.0103 (5)
O4B0.0122 (5)0.0132 (5)0.0158 (6)0.0023 (4)0.0033 (4)0.0028 (4)
O5B0.0141 (5)0.0105 (5)0.0164 (6)0.0018 (4)0.0012 (4)0.0008 (4)
O6B0.0120 (5)0.0152 (5)0.0086 (5)0.0007 (4)0.0009 (4)0.0009 (4)
O7B0.0126 (5)0.0227 (6)0.0093 (6)0.0025 (4)0.0018 (4)0.0022 (5)
O8B0.0145 (5)0.0257 (7)0.0187 (7)0.0095 (5)0.0002 (5)0.0034 (5)
O9B0.0174 (6)0.0166 (6)0.0180 (7)−0.0030 (5)−0.0038 (5)0.0038 (5)
O10B0.0275 (7)0.0297 (8)0.0127 (7)0.0056 (6)0.0005 (5)−0.0065 (6)
O11B0.0162 (6)0.0674 (13)0.0239 (8)0.0080 (7)0.0086 (6)0.0233 (9)
O12B0.0174 (6)0.0248 (7)0.0174 (7)0.0079 (5)0.0012 (5)0.0066 (5)
O13B0.0164 (5)0.0178 (6)0.0091 (5)0.0035 (4)0.0023 (4)0.0012 (4)
O14B0.0292 (8)0.0201 (7)0.0386 (10)0.0091 (6)0.0072 (7)0.0026 (7)
O15B0.0457 (10)0.0177 (7)0.0405 (11)−0.0059 (7)0.0152 (8)0.0049 (7)
O16B0.0370 (9)0.0382 (9)0.0189 (8)0.0030 (7)0.0121 (7)0.0120 (7)
O17B0.0593 (12)0.0299 (9)0.0176 (8)0.0200 (8)0.0163 (8)0.0057 (7)
O18B0.0315 (7)0.0131 (6)0.0230 (7)0.0065 (5)0.0054 (6)0.0055 (5)
O19B0.0255 (7)0.0226 (7)0.0216 (7)0.0003 (5)0.0089 (6)0.0081 (6)
N1B0.0116 (5)0.0156 (6)0.0111 (6)0.0013 (5)0.0022 (4)0.0031 (5)
N2B0.0207 (7)0.0120 (6)0.0121 (7)0.0017 (5)−0.0019 (5)0.0012 (5)
N3B0.0136 (6)0.0190 (7)0.0118 (7)0.0046 (5)0.0028 (5)0.0021 (5)
N4B0.0273 (8)0.0132 (6)0.0149 (7)0.0025 (6)0.0006 (6)0.0043 (5)
N5B0.0261 (8)0.0280 (9)0.0125 (7)0.0092 (7)0.0056 (6)0.0061 (6)
N6B0.0206 (6)0.0122 (6)0.0131 (7)−0.0005 (5)0.0012 (5)0.0035 (5)
C1B0.0291 (9)0.0188 (8)0.0192 (9)0.0118 (7)0.0119 (7)0.0098 (7)
C2B0.0239 (8)0.0206 (8)0.0200 (9)0.0082 (7)0.0066 (7)0.0091 (7)
C3B0.0229 (8)0.0246 (9)0.0299 (11)−0.0001 (7)0.0067 (8)0.0172 (8)
C4B0.0223 (8)0.0271 (10)0.0270 (11)0.0038 (7)0.0122 (8)0.0140 (8)
C5B0.0109 (6)0.0208 (8)0.0164 (8)−0.0007 (6)0.0007 (5)0.0043 (6)
C6B0.0107 (6)0.0211 (8)0.0216 (9)0.0011 (6)0.0040 (6)0.0025 (7)
C7B0.0164 (7)0.0129 (7)0.0226 (9)0.0056 (5)0.0053 (6)0.0040 (6)
C8B0.0181 (7)0.0121 (7)0.0176 (8)0.0030 (5)0.0043 (6)0.0045 (6)
C9B0.0116 (6)0.0100 (6)0.0104 (7)0.0011 (5)0.0020 (5)0.0028 (5)
C10B0.0118 (6)0.0124 (6)0.0103 (7)0.0008 (5)0.0018 (5)0.0022 (5)
C11B0.0124 (6)0.0130 (6)0.0123 (7)0.0004 (5)0.0008 (5)0.0038 (5)
C12B0.0148 (6)0.0130 (7)0.0104 (7)0.0010 (5)−0.0017 (5)0.0022 (5)
C13B0.0166 (7)0.0135 (7)0.0095 (7)0.0035 (5)0.0008 (5)0.0011 (5)
C14B0.0124 (6)0.0130 (6)0.0102 (7)0.0021 (5)0.0020 (5)0.0009 (5)
C15B0.0133 (6)0.0134 (7)0.0097 (7)0.0020 (5)0.0001 (5)0.0024 (5)
C16B0.0187 (7)0.0128 (7)0.0106 (7)0.0020 (5)0.0008 (5)0.0018 (6)
C17B0.0209 (7)0.0164 (7)0.0128 (8)0.0013 (6)0.0031 (6)0.0050 (6)
C18B0.0198 (7)0.0195 (8)0.0098 (7)0.0050 (6)0.0029 (6)0.0034 (6)
C19B0.0195 (7)0.0155 (7)0.0106 (7)0.0055 (6)0.0021 (6)0.0016 (6)
C20B0.0176 (7)0.0113 (6)0.0104 (7)0.0021 (5)0.0015 (5)0.0018 (5)
O20B0.0155 (5)0.0156 (5)0.0133 (6)0.0032 (4)0.0062 (4)0.0036 (4)
O21B0.0370 (8)0.0183 (6)0.0198 (7)−0.0018 (6)0.0134 (6)0.0017 (5)
O22B0.0700 (14)0.0245 (8)0.0275 (9)0.0178 (9)0.0126 (9)0.0154 (7)
O23B0.0364 (9)0.0365 (9)0.0220 (8)0.0075 (7)0.0175 (7)0.0125 (7)
O24B0.0472 (10)0.0344 (9)0.0222 (8)0.0225 (8)0.0188 (7)0.0080 (7)
N7B0.0229 (7)0.0174 (7)0.0224 (8)0.0056 (6)0.0106 (6)0.0071 (6)
N8B0.0222 (7)0.0287 (9)0.0151 (8)0.0096 (6)0.0085 (6)0.0064 (6)
N9B0.0202 (7)0.0191 (7)0.0179 (8)0.0081 (5)0.0068 (6)0.0091 (6)
C21B0.0122 (6)0.0149 (7)0.0105 (7)0.0018 (5)0.0020 (5)0.0031 (5)
C22B0.0163 (7)0.0148 (7)0.0132 (7)0.0045 (5)0.0050 (6)0.0059 (6)
C23B0.0160 (7)0.0223 (8)0.0145 (8)0.0055 (6)0.0059 (6)0.0079 (7)
C24B0.0169 (7)0.0225 (8)0.0112 (7)0.0058 (6)0.0053 (6)0.0054 (6)
C25B0.0176 (7)0.0195 (8)0.0139 (8)0.0075 (6)0.0060 (6)0.0052 (6)
C26B0.0164 (7)0.0164 (7)0.0115 (7)0.0043 (5)0.0046 (5)0.0045 (6)
O1WB0.0226 (6)0.0127 (5)0.0171 (6)−0.0002 (5)0.0111 (5)0.0019 (5)
C210.0408 (15)0.0489 (17)0.056 (2)−0.0168 (13)−0.0103 (13)0.0297 (15)
O1X0.078 (3)0.0113 (10)0.0331 (13)0.0103 (12)0.0302 (17)0.0080 (9)
O2X0.078 (3)0.0113 (10)0.0331 (13)0.0103 (12)0.0302 (17)0.0080 (9)
Geometric parameters (Å, °) top
Gd1A—O13A2.3115 (13)Gd1B—O3B2.4259 (12)
Gd1A—O6A2.3593 (13)Gd1B—O7B2.4676 (13)
Gd1A—O1WA2.3889 (12)Gd1B—O1B2.4874 (13)
Gd1A—O3A2.4492 (12)Gd1B—O2B2.4884 (13)
Gd1A—O4A2.4708 (12)Gd1B—O5B2.5169 (12)
Gd1A—O7A2.4708 (13)Gd1B—O4B2.5271 (13)
Gd1A—O5A2.4848 (13)O1B—C1B1.442 (2)
Gd1A—O1A2.4958 (13)O1B—H1OB0.8384
Gd1A—O2A2.5096 (13)O2B—C3B1.434 (2)
O1A—C2A1.438 (2)O2B—C2B1.449 (2)
O1A—H1OA0.9300O3B—C4B1.430 (2)
O2A—C1A1.434 (2)O3B—C5B1.443 (2)
O2A—C3A1.439 (2)O4B—C7B1.435 (2)
O3A—C4A1.432 (2)O4B—C6B1.441 (2)
O3A—C8A1.441 (2)O5B—C8B1.438 (2)
O4A—C6A1.439 (2)O5B—H5OB0.8661
O4A—C7A1.453 (2)O6B—C9B1.258 (2)
O5A—C5A1.435 (2)O7B—N1B1.249 (2)
O5A—H5OA0.8530O8B—N1B1.220 (2)
O6A—C9A1.257 (2)O9B—N2B1.241 (2)
O7A—N1A1.245 (2)O10B—N2B1.230 (2)
O8A—N1A1.219 (2)O11B—N3B1.222 (2)
O9A—N2A1.235 (2)O12B—N3B1.222 (2)
O10A—N2A1.232 (3)O13B—C15B1.266 (2)
O11A—N3A1.224 (2)O14B—N4B1.213 (3)
O12A—N3A1.225 (2)O15B—N4B1.232 (2)
O13A—C15A1.267 (2)O16B—N5B1.232 (2)
O14A—N4A1.229 (2)O17B—N5B1.228 (3)
O15A—N4A1.229 (2)O18B—N6B1.229 (2)
O16A—N5A1.228 (2)O19B—N6B1.226 (2)
O17A—N5A1.230 (2)N1B—C10B1.444 (2)
O18A—N6A1.235 (2)N2B—C12B1.437 (2)
O19A—N6A1.224 (2)N3B—C14B1.463 (2)
N1A—C10A1.446 (2)N4B—C16B1.463 (2)
N2A—C12A1.435 (2)N5B—C18B1.456 (3)
N3A—C14A1.464 (2)N6B—C20B1.459 (2)
N4A—C16A1.460 (2)C1B—C2B1.489 (3)
N5A—C18A1.450 (3)C1B—H1BA0.9700
N6A—C20A1.457 (2)C1B—H1BB0.9700
C1A—C2A1.509 (3)C2B—H2BA0.9700
C1A—H1AA0.9700C2B—H2BB0.9700
C1A—H1AB0.9700C3B—C4B1.474 (3)
C2A—H2AA0.9700C3B—H3BA0.9700
C2A—H2AB0.9700C3B—H3BB0.9700
C3A—C4A1.500 (3)C4B—H4BA0.9700
C3A—H3AA0.9700C4B—H4BB0.9700
C3A—H3AB0.9700C5B—C6B1.498 (3)
C4A—H4AA0.9700C5B—H5BA0.9700
C4A—H4AB0.9700C5B—H5BB0.9700
C5A—C6A1.492 (3)C6B—H6BA0.9700
C5A—H5AA0.9700C6B—H6BB0.9700
C5A—H5AB0.9700C7B—C8B1.501 (3)
C6A—H6AA0.9700C7B—H7BA0.9700
C6A—H6AB0.9700C7B—H7BB0.9700
C7A—C8A1.492 (3)C8B—H8BA0.9700
C7A—H7AA0.9700C8B—H8BB0.9700
C7A—H7AB0.9700C9B—C10B1.438 (2)
C8A—H8AA0.9700C9B—C14B1.442 (2)
C8A—H8AB0.9700C10B—C11B1.383 (2)
C9A—C10A1.435 (2)C11B—C12B1.382 (3)
C9A—C14A1.440 (3)C11B—H11B0.9300
C10A—C11A1.388 (2)C12B—C13B1.397 (2)
C11A—C12A1.381 (3)C13B—C14B1.370 (2)
C11A—H11A0.9300C13B—H13B0.9300
C12A—C13A1.399 (3)C15B—C20B1.432 (2)
C13A—C14A1.362 (2)C15B—C16B1.436 (2)
C13A—H13A0.9300C16B—C17B1.372 (3)
C15A—C16A1.435 (2)C17B—C18B1.391 (3)
C15A—C20A1.436 (2)C17B—H17B0.9300
C16A—C17A1.377 (2)C18B—C19B1.385 (3)
O26B—N9B1.223 (2)C19B—C20B1.380 (3)
O25B—N9B1.224 (2)C19B—H19B0.9300
C17A—C18A1.392 (2)O20B—C21B1.260 (2)
C17A—H17A0.9300O21B—N7B1.222 (2)
C18A—C19A1.388 (3)O22B—N7B1.220 (2)
C19A—C20A1.377 (3)O23B—N8B1.228 (2)
C19A—H19A0.9300O24B—N8B1.224 (3)
O20A—C21A1.257 (2)N7B—C22B1.454 (3)
O21A—N7A1.222 (2)N8B—C24B1.449 (3)
O22A—N7A1.234 (2)N9B—C26B1.466 (2)
O23A—N8A1.225 (2)C21B—C26B1.444 (3)
O24A—N8A1.232 (2)C21B—C22B1.449 (2)
O25A—N9A1.2325 (19)C22B—C23B1.370 (3)
O26A—N9A1.231 (2)C23B—C24B1.383 (3)
N7A—C22A1.461 (2)C23B—H23B0.9300
N8A—C24A1.446 (2)C24B—C25B1.392 (3)
N9A—C26A1.454 (2)C25B—C26B1.380 (3)
C21A—C26A1.450 (2)C25B—H25B0.9300
C21A—C22A1.454 (3)O1WB—H1WB0.8669
C22A—C23A1.377 (3)O1WB—H2WB0.8651
C23A—C24A1.395 (3)C21—O1X1.3577 (10)
C23A—H23A0.9300C21—O2X1.3612 (10)
C24A—C25A1.383 (3)C21—H21A0.9600
C25A—C26A1.378 (2)C21—H21B0.9600
C25A—H25A0.9300C21—H21C0.9600
O1WA—H1WA0.8508C21—H21D0.9601
O1WA—H2WA0.8529C21—H21E0.9601
Gd1B—O13B2.2920 (13)C21—H21F0.9599
Gd1B—O6B2.3771 (13)O1X—H1XA0.8200
Gd1B—O1WB2.3844 (13)O2X—H1XB0.8200
N2A···O22Bi2.948 (3)O9B···O25Aii2.924 (2)
N2B···O25Aii2.916 (2)O17B···O24Biii3.035 (3)
O13A—Gd1A—O6A146.72 (4)O6B—Gd1B—O7B68.43 (4)
O13A—Gd1A—O1WA75.58 (5)O1WB—Gd1B—O7B72.66 (5)
O6A—Gd1A—O1WA132.29 (4)O3B—Gd1B—O7B134.81 (5)
O13A—Gd1A—O3A74.46 (5)O13B—Gd1B—O1B81.08 (5)
O6A—Gd1A—O3A74.17 (4)O6B—Gd1B—O1B127.90 (4)
O1WA—Gd1A—O3A148.75 (5)O1WB—Gd1B—O1B68.98 (4)
O13A—Gd1A—O4A103.27 (5)O3B—Gd1B—O1B101.48 (5)
O6A—Gd1A—O4A72.79 (4)O7B—Gd1B—O1B76.26 (5)
O1WA—Gd1A—O4A131.76 (5)O13B—Gd1B—O2B117.26 (5)
O3A—Gd1A—O4A64.88 (4)O6B—Gd1B—O2B71.23 (5)
O13A—Gd1A—O7A144.09 (5)O1WB—Gd1B—O2B127.23 (5)
O6A—Gd1A—O7A68.48 (4)O3B—Gd1B—O2B64.45 (5)
O1WA—Gd1A—O7A78.21 (5)O7B—Gd1B—O2B75.21 (5)
O3A—Gd1A—O7A132.67 (4)O1B—Gd1B—O2B63.39 (4)
O4A—Gd1A—O7A76.87 (4)O13B—Gd1B—O5B102.85 (5)
O13A—Gd1A—O5A76.82 (5)O6B—Gd1B—O5B74.30 (4)
O6A—Gd1A—O5A125.43 (5)O1WB—Gd1B—O5B64.47 (5)
O1WA—Gd1A—O5A69.90 (4)O3B—Gd1B—O5B128.12 (5)
O3A—Gd1A—O5A111.15 (4)O7B—Gd1B—O5B73.34 (5)
O4A—Gd1A—O5A63.22 (4)O1B—Gd1B—O5B129.92 (4)
O7A—Gd1A—O5A71.34 (4)O2B—Gd1B—O5B139.80 (5)
O13A—Gd1A—O1A115.13 (5)O13B—Gd1B—O4B75.10 (5)
O6A—Gd1A—O1A73.13 (4)O6B—Gd1B—O4B72.90 (4)
O1WA—Gd1A—O1A65.41 (5)O1WB—Gd1B—O4B110.12 (5)
O3A—Gd1A—O1A121.11 (5)O3B—Gd1B—O4B66.24 (4)
O4A—Gd1A—O1A141.43 (4)O7B—Gd1B—O4B127.97 (4)
O7A—Gd1A—O1A74.25 (5)O1B—Gd1B—O4B155.24 (4)
O5A—Gd1A—O1A127.74 (4)O2B—Gd1B—O4B122.65 (4)
O13A—Gd1A—O2A77.31 (5)O5B—Gd1B—O4B63.52 (4)
O6A—Gd1A—O2A78.86 (5)C1B—O1B—Gd1B122.80 (11)
O1WA—Gd1A—O2A101.63 (5)C1B—O1B—H1OB119.5
O3A—Gd1A—O2A63.10 (4)Gd1B—O1B—H1OB116.1
O4A—Gd1A—O2A125.57 (4)C3B—O2B—C2B112.64 (15)
O7A—Gd1A—O2A132.38 (4)C3B—O2B—Gd1B119.06 (12)
O5A—Gd1A—O2A154.05 (4)C2B—O2B—Gd1B116.83 (10)
O1A—Gd1A—O2A63.43 (4)C4B—O3B—C5B117.09 (15)
C2A—O1A—Gd1A117.66 (10)C4B—O3B—Gd1B117.22 (11)
C2A—O1A—H1OA121.2C5B—O3B—Gd1B115.53 (10)
Gd1A—O1A—H1OA121.2C7B—O4B—C6B112.49 (14)
C1A—O2A—C3A111.27 (14)C7B—O4B—Gd1B120.06 (10)
C1A—O2A—Gd1A121.82 (11)C6B—O4B—Gd1B116.47 (11)
C3A—O2A—Gd1A120.70 (11)C8B—O5B—Gd1B118.23 (10)
C4A—O3A—C8A116.74 (13)C8B—O5B—H5OB106.7
C4A—O3A—Gd1A116.00 (10)Gd1B—O5B—H5OB121.0
C8A—O3A—Gd1A121.43 (10)C9B—O6B—Gd1B139.38 (11)
C6A—O4A—C7A112.60 (13)N1B—O7B—Gd1B138.21 (11)
C6A—O4A—Gd1A121.51 (10)C15B—O13B—Gd1B141.15 (12)
C7A—O4A—Gd1A114.86 (10)O8B—N1B—O7B121.40 (16)
C5A—O5A—Gd1A119.68 (11)O8B—N1B—C10B119.14 (15)
C5A—O5A—H5OA114.7O7B—N1B—C10B119.46 (15)
Gd1A—O5A—H5OA125.5O10B—N2B—O9B123.20 (16)
C9A—O6A—Gd1A137.01 (11)O10B—N2B—C12B118.89 (16)
N1A—O7A—Gd1A139.42 (11)O9B—N2B—C12B117.88 (16)
C15A—O13A—Gd1A138.11 (11)O11B—N3B—O12B124.03 (16)
O8A—N1A—O7A121.72 (16)O11B—N3B—C14B117.75 (16)
O8A—N1A—C10A119.21 (15)O12B—N3B—C14B118.20 (15)
O7A—N1A—C10A119.04 (15)O14B—N4B—O15B124.07 (19)
O10A—N2A—O9A122.84 (17)O14B—N4B—C16B118.19 (16)
O10A—N2A—C12A118.80 (18)O15B—N4B—C16B117.74 (18)
O9A—N2A—C12A118.30 (18)O17B—N5B—O16B124.09 (19)
O11A—N3A—O12A123.95 (17)O17B—N5B—C18B118.13 (17)
O11A—N3A—C14A117.41 (16)O16B—N5B—C18B117.78 (18)
O12A—N3A—C14A118.63 (16)O19B—N6B—O18B124.67 (16)
O15A—N4A—O14A124.46 (16)O19B—N6B—C20B118.20 (16)
O15A—N4A—C16A117.52 (15)O18B—N6B—C20B117.13 (16)
O14A—N4A—C16A118.01 (16)O1B—C1B—C2B106.55 (16)
O16A—N5A—O17A123.64 (18)O1B—C1B—H1BA110.4
O16A—N5A—C18A118.34 (17)C2B—C1B—H1BA110.4
O17A—N5A—C18A118.00 (18)O1B—C1B—H1BB110.4
O19A—N6A—O18A123.54 (18)C2B—C1B—H1BB110.4
O19A—N6A—C20A118.57 (16)H1BA—C1B—H1BB108.6
O18A—N6A—C20A117.88 (17)O2B—C2B—C1B108.43 (16)
O2A—C1A—C2A106.13 (15)O2B—C2B—H2BA110.0
O2A—C1A—H1AA110.5C1B—C2B—H2BA110.0
C2A—C1A—H1AA110.5O2B—C2B—H2BB110.0
O2A—C1A—H1AB110.5C1B—C2B—H2BB110.0
C2A—C1A—H1AB110.5H2BA—C2B—H2BB108.4
H1AA—C1A—H1AB108.7O2B—C3B—C4B108.57 (16)
O1A—C2A—C1A108.34 (15)O2B—C3B—H3BA110.0
O1A—C2A—H2AA110.0C4B—C3B—H3BA110.0
C1A—C2A—H2AA110.0O2B—C3B—H3BB110.0
O1A—C2A—H2AB110.0C4B—C3B—H3BB110.0
C1A—C2A—H2AB110.0H3BA—C3B—H3BB108.4
H2AA—C2A—H2AB108.4O3B—C4B—C3B107.09 (17)
O2A—C3A—C4A107.84 (15)O3B—C4B—H4BA110.3
O2A—C3A—H3AA110.1C3B—C4B—H4BA110.3
C4A—C3A—H3AA110.1O3B—C4B—H4BB110.3
O2A—C3A—H3AB110.1C3B—C4B—H4BB110.3
C4A—C3A—H3AB110.1H4BA—C4B—H4BB108.6
H3AA—C3A—H3AB108.5O3B—C5B—C6B109.37 (14)
O3A—C4A—C3A105.85 (14)O3B—C5B—H5BA109.8
O3A—C4A—H4AA110.6C6B—C5B—H5BA109.8
C3A—C4A—H4AA110.6O3B—C5B—H5BB109.8
O3A—C4A—H4AB110.6C6B—C5B—H5BB109.8
C3A—C4A—H4AB110.6H5BA—C5B—H5BB108.2
H4AA—C4A—H4AB108.7O4B—C6B—C5B106.48 (15)
O5A—C5A—C6A107.10 (15)O4B—C6B—H6BA110.4
O5A—C5A—H5AA110.3C5B—C6B—H6BA110.4
C6A—C5A—H5AA110.3O4B—C6B—H6BB110.4
O5A—C5A—H5AB110.3C5B—C6B—H6BB110.4
C6A—C5A—H5AB110.3H6BA—C6B—H6BB108.6
H5AA—C5A—H5AB108.6O4B—C7B—C8B106.22 (15)
O4A—C6A—C5A106.64 (14)O4B—C7B—H7BA110.5
O4A—C6A—H6AA110.4C8B—C7B—H7BA110.5
C5A—C6A—H6AA110.4O4B—C7B—H7BB110.5
O4A—C6A—H6AB110.4C8B—C7B—H7BB110.5
C5A—C6A—H6AB110.4H7BA—C7B—H7BB108.7
H6AA—C6A—H6AB108.6O5B—C8B—C7B108.86 (14)
O4A—C7A—C8A108.83 (15)O5B—C8B—H8BA109.9
O4A—C7A—H7AA109.9C7B—C8B—H8BA109.9
C8A—C7A—H7AA109.9O5B—C8B—H8BB109.9
O4A—C7A—H7AB109.9C7B—C8B—H8BB109.9
C8A—C7A—H7AB109.9H8BA—C8B—H8BB108.3
H7AA—C7A—H7AB108.3O6B—C9B—C10B125.98 (16)
O3A—C8A—C7A104.41 (13)O6B—C9B—C14B122.12 (15)
O3A—C8A—H8AA110.9C10B—C9B—C14B111.82 (14)
C7A—C8A—H8AA110.9C11B—C10B—C9B124.59 (16)
O3A—C8A—H8AB110.9C11B—C10B—N1B115.40 (15)
C7A—C8A—H8AB110.9C9B—C10B—N1B119.99 (15)
H8AA—C8A—H8AB108.9C12B—C11B—C10B118.05 (16)
O6A—C9A—C10A126.04 (16)C12B—C11B—H11B121.0
O6A—C9A—C14A121.60 (15)C10B—C11B—H11B121.0
C10A—C9A—C14A112.27 (14)C11B—C12B—C13B121.77 (16)
C11A—C10A—C9A124.20 (16)C11B—C12B—N2B119.60 (16)
C11A—C10A—N1A115.87 (15)C13B—C12B—N2B118.63 (17)
C9A—C10A—N1A119.93 (14)C14B—C13B—C12B117.98 (17)
C12A—C11A—C10A117.97 (16)C14B—C13B—H13B121.0
C12A—C11A—H11A121.0C12B—C13B—H13B121.0
C10A—C11A—H11A121.0C13B—C14B—C9B124.87 (16)
C11A—C12A—C13A122.05 (16)C13B—C14B—N3B116.05 (16)
C11A—C12A—N2A119.35 (17)C9B—C14B—N3B119.08 (14)
C13A—C12A—N2A118.60 (17)O13B—C15B—C20B124.78 (16)
C14A—C13A—C12A117.88 (17)O13B—C15B—C16B122.86 (16)
C14A—C13A—H13A121.1C20B—C15B—C16B112.22 (16)
C12A—C13A—H13A121.1C17B—C16B—C15B124.94 (17)
C13A—C14A—C9A124.99 (16)C17B—C16B—N4B117.34 (16)
C13A—C14A—N3A117.08 (16)C15B—C16B—N4B117.70 (16)
C9A—C14A—N3A117.93 (14)C16B—C17B—C18B118.02 (16)
O13A—C15A—C16A123.02 (16)C16B—C17B—H17B121.0
O13A—C15A—C20A124.34 (16)C18B—C17B—H17B121.0
C16A—C15A—C20A112.48 (15)C19B—C18B—C17B121.77 (17)
C17A—C16A—C15A125.07 (15)C19B—C18B—N5B119.65 (17)
C17A—C16A—N4A116.28 (15)C17B—C18B—N5B118.57 (17)
C15A—C16A—N4A118.43 (15)C20B—C19B—C18B118.34 (17)
C16A—C17A—C18A117.67 (16)C20B—C19B—H19B120.8
C16A—C17A—H17A121.2C18B—C19B—H19B120.8
C18A—C17A—H17A121.2C19B—C20B—C15B124.58 (16)
C19A—C18A—C17A121.76 (17)C19B—C20B—N6B116.97 (16)
C19A—C18A—N5A119.02 (16)C15B—C20B—N6B118.27 (15)
C17A—C18A—N5A119.18 (17)O22B—N7B—O21B122.95 (19)
C20A—C19A—C18A118.81 (16)O22B—N7B—C22B117.86 (18)
C20A—C19A—H19A120.6O21B—N7B—C22B119.16 (17)
C18A—C19A—H19A120.6O24B—N8B—O23B124.03 (18)
C19A—C20A—C15A123.98 (17)O24B—N8B—C24B118.31 (17)
C19A—C20A—N6A116.84 (16)O23B—N8B—C24B117.65 (18)
C15A—C20A—N6A119.05 (16)O26B—N9B—O25B123.34 (17)
O21A—N7A—O22A123.80 (16)O26B—N9B—C26B118.20 (17)
O21A—N7A—C22A118.47 (15)O25B—N9B—C26B118.39 (17)
O22A—N7A—C22A117.66 (16)O20B—C21B—C26B124.48 (15)
O23A—N8A—O24A123.88 (17)O20B—C21B—C22B123.17 (16)
O23A—N8A—C24A118.09 (16)C26B—C21B—C22B112.28 (15)
O24A—N8A—C24A118.01 (17)C23B—C22B—C21B124.42 (17)
O26A—N9A—O25A122.42 (16)C23B—C22B—N7B116.63 (15)
O26A—N9A—C26A119.82 (14)C21B—C22B—N7B118.94 (16)
O25A—N9A—C26A117.76 (15)C22B—C23B—C24B118.60 (16)
O20A—C21A—C26A124.27 (16)C22B—C23B—H23B120.7
O20A—C21A—C22A124.02 (15)C24B—C23B—H23B120.7
C26A—C21A—C22A111.71 (15)C23B—C24B—C25B121.72 (17)
C23A—C22A—C21A124.54 (16)C23B—C24B—N8B119.13 (17)
C23A—C22A—N7A115.74 (16)C25B—C24B—N8B119.05 (18)
C21A—C22A—N7A119.69 (15)C26B—C25B—C24B118.74 (18)
C22A—C23A—C24A118.65 (17)C26B—C25B—H25B120.6
C22A—C23A—H23A120.7C24B—C25B—H25B120.6
C24A—C23A—H23A120.7C25B—C26B—C21B123.78 (16)
C25A—C24A—C23A121.38 (17)C25B—C26B—N9B116.07 (16)
C25A—C24A—N8A119.25 (16)C21B—C26B—N9B120.13 (15)
C23A—C24A—N8A119.23 (16)Gd1B—O1WB—H1WB124.5
C26A—C25A—C24A119.15 (16)Gd1B—O1WB—H2WB115.3
C26A—C25A—H25A120.4H1WB—O1WB—H2WB102.7
C24A—C25A—H25A120.4O1X—C21—H21A108.4
C25A—C26A—C21A124.43 (16)O1X—C21—H21B109.9
C25A—C26A—N9A114.98 (15)O1X—C21—H21C110.2
C21A—C26A—N9A120.54 (15)H21A—C21—H21B109.5
Gd1A—O1WA—H1WA109.3H21A—C21—H21C109.5
Gd1A—O1WA—H2WA109.6H21B—C21—H21C109.5
H1WA—O1WA—H2WA107.4O2X—C21—H21D106.8
O13B—Gd1B—O6B145.32 (5)O2X—C21—H21E110.5
O13B—Gd1B—O1WB74.54 (5)O2X—C21—H21F111.1
O6B—Gd1B—O1WB129.49 (4)H21D—C21—H21E109.5
O13B—Gd1B—O3B75.49 (5)H21D—C21—H21F109.5
O6B—Gd1B—O3B79.67 (5)H21E—C21—H21F109.5
O1WB—Gd1B—O3B149.62 (5)C21—O1X—H1XA109.5
O13B—Gd1B—O7B145.06 (5)C21—O2X—H1XB109.5
O13A—Gd1A—O1A—C2A37.40 (14)O13B—Gd1B—O1B—C1B−122.69 (14)
O6A—Gd1A—O1A—C2A−107.95 (13)O6B—Gd1B—O1B—C1B36.19 (15)
O1WA—Gd1A—O1A—C2A96.27 (13)O1WB—Gd1B—O1B—C1B160.53 (15)
O3A—Gd1A—O1A—C2A−49.01 (14)O3B—Gd1B—O1B—C1B−49.58 (15)
O4A—Gd1A—O1A—C2A−136.79 (12)O7B—Gd1B—O1B—C1B84.10 (14)
O7A—Gd1A—O1A—C2A−179.73 (13)O2B—Gd1B—O1B—C1B3.98 (13)
O5A—Gd1A—O1A—C2A129.96 (12)O5B—Gd1B—O1B—C1B137.98 (13)
O2A—Gd1A—O1A—C2A−22.20 (12)O4B—Gd1B—O1B—C1B−106.79 (16)
O13A—Gd1A—O2A—C1A−135.34 (14)O13B—Gd1B—O2B—C3B−52.70 (15)
O6A—Gd1A—O2A—C1A68.06 (13)O6B—Gd1B—O2B—C3B90.62 (15)
O1WA—Gd1A—O2A—C1A−63.22 (14)O1WB—Gd1B—O2B—C3B−143.56 (14)
O3A—Gd1A—O2A—C1A145.82 (14)O3B—Gd1B—O2B—C3B3.34 (14)
O4A—Gd1A—O2A—C1A127.29 (13)O7B—Gd1B—O2B—C3B162.44 (15)
O7A—Gd1A—O2A—C1A21.35 (15)O1B—Gd1B—O2B—C3B−115.76 (15)
O5A—Gd1A—O2A—C1A−130.95 (13)O5B—Gd1B—O2B—C3B122.97 (14)
O1A—Gd1A—O2A—C1A−8.52 (13)O4B—Gd1B—O2B—C3B36.53 (16)
O13A—Gd1A—O2A—C3A74.76 (13)O13B—Gd1B—O2B—C2B88.06 (13)
O6A—Gd1A—O2A—C3A−81.84 (13)O6B—Gd1B—O2B—C2B−128.62 (13)
O1WA—Gd1A—O2A—C3A146.88 (13)O1WB—Gd1B—O2B—C2B−2.79 (15)
O3A—Gd1A—O2A—C3A−4.08 (13)O3B—Gd1B—O2B—C2B144.10 (14)
O4A—Gd1A—O2A—C3A−22.61 (15)O7B—Gd1B—O2B—C2B−56.79 (13)
O7A—Gd1A—O2A—C3A−128.55 (13)O1B—Gd1B—O2B—C2B25.01 (12)
O5A—Gd1A—O2A—C3A79.15 (16)O5B—Gd1B—O2B—C2B−96.27 (14)
O1A—Gd1A—O2A—C3A−158.42 (14)O4B—Gd1B—O2B—C2B177.30 (12)
O13A—Gd1A—O3A—C4A−49.70 (12)O13B—Gd1B—O3B—C4B156.89 (15)
O6A—Gd1A—O3A—C4A119.05 (13)O6B—Gd1B—O3B—C4B−47.52 (14)
O1WA—Gd1A—O3A—C4A−32.70 (17)O1WB—Gd1B—O3B—C4B147.19 (14)
O4A—Gd1A—O3A—C4A−162.88 (13)O7B—Gd1B—O3B—C4B−2.59 (17)
O7A—Gd1A—O3A—C4A157.79 (11)O1B—Gd1B—O3B—C4B79.37 (14)
O5A—Gd1A—O3A—C4A−118.52 (12)O2B—Gd1B—O3B—C4B26.50 (14)
O1A—Gd1A—O3A—C4A60.61 (13)O5B—Gd1B—O3B—C4B−108.01 (14)
O2A—Gd1A—O3A—C4A33.71 (11)O4B—Gd1B—O3B—C4B−123.26 (15)
O13A—Gd1A—O3A—C8A102.51 (13)O13B—Gd1B—O3B—C5B−58.70 (12)
O6A—Gd1A—O3A—C8A−88.75 (13)O6B—Gd1B—O3B—C5B96.89 (13)
O1WA—Gd1A—O3A—C8A119.51 (13)O1WB—Gd1B—O3B—C5B−68.40 (17)
O4A—Gd1A—O3A—C8A−10.67 (12)O7B—Gd1B—O3B—C5B141.82 (12)
O7A—Gd1A—O3A—C8A−50.01 (15)O1B—Gd1B—O3B—C5B−136.23 (12)
O5A—Gd1A—O3A—C8A33.68 (14)O2B—Gd1B—O3B—C5B170.90 (14)
O1A—Gd1A—O3A—C8A−147.19 (12)O5B—Gd1B—O3B—C5B36.40 (14)
O2A—Gd1A—O3A—C8A−174.08 (14)O4B—Gd1B—O3B—C5B21.14 (12)
O13A—Gd1A—O4A—C6A54.64 (13)O13B—Gd1B—O4B—C7B−127.71 (13)
O6A—Gd1A—O4A—C6A−159.66 (13)O6B—Gd1B—O4B—C7B65.83 (13)
O1WA—Gd1A—O4A—C6A−27.76 (15)O1WB—Gd1B—O4B—C7B−60.74 (13)
O3A—Gd1A—O4A—C6A120.14 (14)O3B—Gd1B—O4B—C7B151.85 (14)
O7A—Gd1A—O4A—C6A−88.45 (13)O7B—Gd1B—O4B—C7B22.56 (14)
O5A—Gd1A—O4A—C6A−12.94 (12)O1B—Gd1B—O4B—C7B−143.97 (13)
O1A—Gd1A—O4A—C6A−130.76 (12)O2B—Gd1B—O4B—C7B119.18 (13)
O2A—Gd1A—O4A—C6A138.39 (12)O5B—Gd1B—O4B—C7B−14.79 (12)
O13A—Gd1A—O4A—C7A−86.70 (12)O13B—Gd1B—O4B—C6B90.85 (13)
O6A—Gd1A—O4A—C7A59.00 (11)O6B—Gd1B—O4B—C6B−75.60 (12)
O1WA—Gd1A—O4A—C7A−169.10 (11)O1WB—Gd1B—O4B—C6B157.82 (12)
O3A—Gd1A—O4A—C7A−21.20 (11)O3B—Gd1B—O4B—C6B10.41 (12)
O7A—Gd1A—O4A—C7A130.21 (12)O7B—Gd1B—O4B—C6B−118.88 (12)
O5A—Gd1A—O4A—C7A−154.28 (13)O1B—Gd1B—O4B—C6B74.59 (16)
O1A—Gd1A—O4A—C7A87.90 (13)O2B—Gd1B—O4B—C6B−22.25 (14)
O2A—Gd1A—O4A—C7A−2.95 (13)O5B—Gd1B—O4B—C6B−156.22 (14)
O13A—Gd1A—O5A—C5A−130.62 (12)O13B—Gd1B—O5B—C8B49.29 (13)
O6A—Gd1A—O5A—C5A21.89 (13)O6B—Gd1B—O5B—C8B−95.01 (12)
O1WA—Gd1A—O5A—C5A150.14 (13)O1WB—Gd1B—O5B—C8B114.97 (13)
O3A—Gd1A—O5A—C5A−63.30 (13)O3B—Gd1B—O5B—C8B−32.22 (14)
O4A—Gd1A—O5A—C5A−18.14 (11)O7B—Gd1B—O5B—C8B−166.67 (13)
O7A—Gd1A—O5A—C5A66.23 (12)O1B—Gd1B—O5B—C8B138.34 (12)
O1A—Gd1A—O5A—C5A117.65 (12)O2B—Gd1B—O5B—C8B−126.76 (12)
O2A—Gd1A—O5A—C5A−135.02 (12)O4B—Gd1B—O5B—C8B−16.62 (11)
O13A—Gd1A—O6A—C9A−166.15 (15)O13B—Gd1B—O6B—C9B−159.64 (15)
O1WA—Gd1A—O6A—C9A−25.58 (19)O1WB—Gd1B—O6B—C9B−33.91 (19)
O3A—Gd1A—O6A—C9A173.81 (18)O3B—Gd1B—O6B—C9B155.67 (18)
O4A—Gd1A—O6A—C9A105.78 (17)O7B—Gd1B—O6B—C9B8.27 (16)
O7A—Gd1A—O6A—C9A23.45 (16)O1B—Gd1B—O6B—C9B59.10 (18)
O5A—Gd1A—O6A—C9A68.83 (18)O2B—Gd1B—O6B—C9B89.32 (17)
O1A—Gd1A—O6A—C9A−55.87 (17)O5B—Gd1B—O6B—C9B−69.65 (17)
O2A—Gd1A—O6A—C9A−121.24 (17)O4B—Gd1B—O6B—C9B−136.20 (18)
O13A—Gd1A—O7A—N1A−164.30 (15)O13B—Gd1B—O7B—N1B−172.77 (15)
O6A—Gd1A—O7A—N1A6.72 (17)O6B—Gd1B—O7B—N1B19.24 (17)
O1WA—Gd1A—O7A—N1A151.92 (18)O1WB—Gd1B—O7B—N1B166.36 (18)
O3A—Gd1A—O7A—N1A−33.6 (2)O3B—Gd1B—O7B—N1B−29.1 (2)
O4A—Gd1A—O7A—N1A−69.72 (17)O1B—Gd1B—O7B—N1B−121.73 (18)
O5A—Gd1A—O7A—N1A−135.54 (18)O2B—Gd1B—O7B—N1B−56.08 (17)
O1A—Gd1A—O7A—N1A84.43 (18)O5B—Gd1B—O7B—N1B98.56 (18)
O2A—Gd1A—O7A—N1A56.86 (19)O4B—Gd1B—O7B—N1B64.03 (19)
O6A—Gd1A—O13A—C15A167.51 (15)O6B—Gd1B—O13B—C15B167.67 (16)
O1WA—Gd1A—O13A—C15A16.53 (17)O1WB—Gd1B—O13B—C15B28.21 (18)
O3A—Gd1A—O13A—C15A−172.48 (19)O3B—Gd1B—O13B—C15B−146.72 (19)
O4A—Gd1A—O13A—C15A−113.71 (18)O7B—Gd1B—O13B—C15B7.5 (2)
O7A—Gd1A—O13A—C15A−27.8 (2)O1B—Gd1B—O13B—C15B−42.32 (18)
O5A—Gd1A—O13A—C15A−55.76 (18)O2B—Gd1B—O13B—C15B−96.10 (18)
O1A—Gd1A—O13A—C15A70.01 (19)O5B—Gd1B—O13B—C15B86.77 (19)
O2A—Gd1A—O13A—C15A122.27 (18)O4B—Gd1B—O13B—C15B144.50 (19)
Gd1A—O7A—N1A—O8A152.05 (15)Gd1B—O7B—N1B—O8B142.15 (15)
Gd1A—O7A—N1A—C10A−29.8 (2)Gd1B—O7B—N1B—C10B−38.9 (2)
C3A—O2A—C1A—C2A−173.25 (16)Gd1B—O1B—C1B—C2B−29.5 (2)
Gd1A—O2A—C1A—C2A34.3 (2)C3B—O2B—C2B—C1B93.15 (19)
Gd1A—O1A—C2A—C1A48.18 (19)Gd1B—O2B—C2B—C1B−50.05 (18)
O2A—C1A—C2A—O1A−50.3 (2)O1B—C1B—C2B—O2B48.4 (2)
C1A—O2A—C3A—C4A−175.54 (16)C2B—O2B—C3B—C4B−172.34 (18)
Gd1A—O2A—C3A—C4A−22.8 (2)Gd1B—O2B—C3B—C4B−30.0 (2)
C8A—O3A—C4A—C3A148.50 (16)C5B—O3B—C4B—C3B164.41 (17)
Gd1A—O3A—C4A—C3A−57.95 (16)Gd1B—O3B—C4B—C3B−51.7 (2)
O2A—C3A—C4A—O3A49.0 (2)O2B—C3B—C4B—O3B50.3 (2)
Gd1A—O5A—C5A—C6A43.90 (19)C4B—O3B—C5B—C6B94.69 (19)
C7A—O4A—C6A—C5A−178.99 (15)Gd1B—O3B—C5B—C6B−49.76 (18)
Gd1A—O4A—C6A—C5A38.88 (19)C7B—O4B—C6B—C5B178.08 (16)
O5A—C5A—C6A—O4A−49.7 (2)Gd1B—O4B—C6B—C5B−37.65 (18)
C6A—O4A—C7A—C8A−95.23 (18)O3B—C5B—C6B—O4B55.6 (2)
Gd1A—O4A—C7A—C8A49.54 (17)C6B—O4B—C7B—C8B−176.32 (16)
C4A—O3A—C8A—C7A−170.05 (15)Gd1B—O4B—C7B—C8B40.84 (19)
Gd1A—O3A—C8A—C7A37.94 (18)Gd1B—O5B—C8B—C7B43.71 (18)
O4A—C7A—C8A—O3A−53.99 (19)O4B—C7B—C8B—O5B−52.1 (2)
Gd1A—O6A—C9A—C10A−27.5 (3)Gd1B—O6B—C9B—C10B−12.3 (3)
Gd1A—O6A—C9A—C14A156.26 (13)Gd1B—O6B—C9B—C14B171.18 (12)
O6A—C9A—C10A—C11A176.71 (16)O6B—C9B—C10B—C11B174.38 (16)
C14A—C9A—C10A—C11A−6.7 (2)C14B—C9B—C10B—C11B−8.8 (2)
O6A—C9A—C10A—N1A−4.6 (3)O6B—C9B—C10B—N1B−7.3 (3)
C14A—C9A—C10A—N1A171.90 (15)C14B—C9B—C10B—N1B169.49 (14)
O8A—N1A—C10A—C11A26.8 (2)O8B—N1B—C10B—C11B27.3 (2)
O7A—N1A—C10A—C11A−151.38 (15)O7B—N1B—C10B—C11B−151.68 (15)
O8A—N1A—C10A—C9A−151.94 (16)O8B—N1B—C10B—C9B−151.20 (16)
O7A—N1A—C10A—C9A29.9 (2)O7B—N1B—C10B—C9B29.8 (2)
C9A—C10A—C11A—C12A0.6 (3)C9B—C10B—C11B—C12B3.6 (3)
N1A—C10A—C11A—C12A−178.12 (15)N1B—C10B—C11B—C12B−174.84 (15)
C10A—C11A—C12A—C13A6.1 (3)C10B—C11B—C12B—C13B5.8 (3)
C10A—C11A—C12A—N2A−174.37 (15)C10B—C11B—C12B—N2B−174.67 (15)
O10A—N2A—C12A—C11A−179.86 (18)O10B—N2B—C12B—C11B−167.39 (17)
O9A—N2A—C12A—C11A2.8 (3)O9B—N2B—C12B—C11B14.5 (2)
O10A—N2A—C12A—C13A−0.4 (3)O10B—N2B—C12B—C13B12.1 (3)
O9A—N2A—C12A—C13A−177.72 (17)O9B—N2B—C12B—C13B−165.94 (16)
C11A—C12A—C13A—C14A−5.7 (3)C11B—C12B—C13B—C14B−8.7 (3)
N2A—C12A—C13A—C14A174.76 (16)N2B—C12B—C13B—C14B171.80 (16)
C12A—C13A—C14A—C9A−1.5 (3)C12B—C13B—C14B—C9B2.5 (3)
C12A—C13A—C14A—N3A179.02 (16)C12B—C13B—C14B—N3B−177.93 (15)
O6A—C9A—C14A—C13A−176.05 (17)O6B—C9B—C14B—C13B−177.35 (16)
C10A—C9A—C14A—C13A7.2 (2)C10B—C9B—C14B—C13B5.7 (2)
O6A—C9A—C14A—N3A3.5 (2)O6B—C9B—C14B—N3B3.0 (2)
C10A—C9A—C14A—N3A−173.24 (15)C10B—C9B—C14B—N3B−173.88 (15)
O11A—N3A—C14A—C13A−56.5 (2)O11B—N3B—C14B—C13B−48.4 (2)
O12A—N3A—C14A—C13A122.63 (19)O12B—N3B—C14B—C13B129.93 (18)
O11A—N3A—C14A—C9A124.0 (2)O11B—N3B—C14B—C9B131.3 (2)
O12A—N3A—C14A—C9A−56.9 (2)O12B—N3B—C14B—C9B−50.4 (2)
Gd1A—O13A—C15A—C16A94.2 (2)Gd1B—O13B—C15B—C20B83.0 (2)
Gd1A—O13A—C15A—C20A−80.9 (2)Gd1B—O13B—C15B—C16B−92.4 (2)
O13A—C15A—C16A—C17A−170.43 (16)O13B—C15B—C16B—C17B171.62 (18)
C20A—C15A—C16A—C17A5.2 (2)C20B—C15B—C16B—C17B−4.2 (3)
O13A—C15A—C16A—N4A4.1 (2)O13B—C15B—C16B—N4B−6.9 (3)
C20A—C15A—C16A—N4A179.66 (14)C20B—C15B—C16B—N4B177.29 (15)
O15A—N4A—C16A—C17A42.2 (2)O14B—N4B—C16B—C17B131.0 (2)
O14A—N4A—C16A—C17A−137.38 (18)O15B—N4B—C16B—C17B−49.0 (3)
O15A—N4A—C16A—C15A−132.75 (17)O14B—N4B—C16B—C15B−50.5 (2)
O14A—N4A—C16A—C15A47.6 (2)O15B—N4B—C16B—C15B129.6 (2)
C15A—C16A—C17A—C18A−2.5 (3)C15B—C16B—C17B—C18B4.1 (3)
N4A—C16A—C17A—C18A−177.11 (15)N4B—C16B—C17B—C18B−177.42 (17)
C16A—C17A—C18A—C19A−0.3 (3)C16B—C17B—C18B—C19B−2.0 (3)
C16A—C17A—C18A—N5A177.40 (17)C16B—C17B—C18B—N5B179.54 (17)
O16A—N5A—C18A—C19A−173.9 (2)O17B—N5B—C18B—C19B10.8 (3)
O17A—N5A—C18A—C19A7.7 (3)O16B—N5B—C18B—C19B−169.86 (19)
O16A—N5A—C18A—C17A8.3 (3)O17B—N5B—C18B—C17B−170.7 (2)
O17A—N5A—C18A—C17A−170.1 (2)O16B—N5B—C18B—C17B8.7 (3)
C17A—C18A—C19A—C20A0.0 (3)C17B—C18B—C19B—C20B0.4 (3)
N5A—C18A—C19A—C20A−177.77 (17)N5B—C18B—C19B—C20B178.90 (17)
C18A—C19A—C20A—C15A3.3 (3)C18B—C19B—C20B—C15B−0.8 (3)
C18A—C19A—C20A—N6A179.03 (17)C18B—C19B—C20B—N6B−175.80 (16)
O13A—C15A—C20A—C19A170.02 (17)O13B—C15B—C20B—C19B−173.23 (17)
C16A—C15A—C20A—C19A−5.5 (2)C16B—C15B—C20B—C19B2.5 (3)
O13A—C15A—C20A—N6A−5.7 (3)O13B—C15B—C20B—N6B1.7 (3)
C16A—C15A—C20A—N6A178.81 (15)C16B—C15B—C20B—N6B177.44 (15)
O19A—N6A—C20A—C19A145.80 (18)O19B—N6B—C20B—C19B−143.92 (18)
O18A—N6A—C20A—C19A−33.7 (3)O18B—N6B—C20B—C19B36.4 (2)
O19A—N6A—C20A—C15A−38.2 (2)O19B—N6B—C20B—C15B40.8 (2)
O18A—N6A—C20A—C15A142.31 (18)O18B—N6B—C20B—C15B−138.88 (17)
O20A—C21A—C22A—C23A176.06 (17)O20B—C21B—C22B—C23B−169.20 (18)
C26A—C21A—C22A—C23A−4.2 (2)C26B—C21B—C22B—C23B7.8 (3)
O20A—C21A—C22A—N7A−6.0 (3)O20B—C21B—C22B—N7B10.3 (3)
C26A—C21A—C22A—N7A173.65 (15)C26B—C21B—C22B—N7B−172.69 (16)
O21A—N7A—C22A—C23A148.56 (17)O22B—N7B—C22B—C23B29.3 (3)
O22A—N7A—C22A—C23A−28.6 (2)O21B—N7B—C22B—C23B−148.77 (18)
O21A—N7A—C22A—C21A−29.5 (2)O22B—N7B—C22B—C21B−150.2 (2)
O22A—N7A—C22A—C21A153.35 (16)O21B—N7B—C22B—C21B31.7 (3)
C21A—C22A—C23A—C24A2.8 (3)C21B—C22B—C23B—C24B−4.2 (3)
N7A—C22A—C23A—C24A−175.13 (16)N7B—C22B—C23B—C24B176.27 (17)
C22A—C23A—C24A—C25A0.7 (3)C22B—C23B—C24B—C25B−1.1 (3)
C22A—C23A—C24A—N8A176.37 (16)C22B—C23B—C24B—N8B−177.27 (17)
O23A—N8A—C24A—C25A176.42 (18)O24B—N8B—C24B—C23B178.1 (2)
O24A—N8A—C24A—C25A−1.9 (3)O23B—N8B—C24B—C23B−0.8 (3)
O23A—N8A—C24A—C23A0.6 (3)O24B—N8B—C24B—C25B1.8 (3)
O24A—N8A—C24A—C23A−177.70 (18)O23B—N8B—C24B—C25B−177.03 (19)
C23A—C24A—C25A—C26A−2.3 (3)C23B—C24B—C25B—C26B2.0 (3)
N8A—C24A—C25A—C26A−177.95 (16)N8B—C24B—C25B—C26B178.14 (17)
C24A—C25A—C26A—C21A0.5 (3)C24B—C25B—C26B—C21B2.4 (3)
C24A—C25A—C26A—N9A177.76 (16)C24B—C25B—C26B—N9B−175.79 (17)
O20A—C21A—C26A—C25A−177.75 (17)O20B—C21B—C26B—C25B170.14 (18)
C22A—C21A—C26A—C25A2.6 (2)C22B—C21B—C26B—C25B−6.9 (2)
O20A—C21A—C26A—N9A5.1 (3)O20B—C21B—C26B—N9B−11.7 (3)
C22A—C21A—C26A—N9A−174.60 (15)C22B—C21B—C26B—N9B171.29 (16)
O26A—N9A—C26A—C25A155.17 (18)O26B—N9B—C26B—C25B158.42 (19)
O25A—N9A—C26A—C25A−23.9 (2)O25B—N9B—C26B—C25B−18.7 (3)
O26A—N9A—C26A—C21A−27.4 (3)O26B—N9B—C26B—C21B−19.9 (3)
O25A—N9A—C26A—C21A153.52 (17)O25B—N9B—C26B—C21B163.01 (18)
Symmetry codes: (i) x+1, y, z; (ii) x+1, y, z+1; (iii) −x+1, −y, −z+1.
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
O1A—H1OA···O9Aiv0.932.182.822 (2)125
O1A—H1OA···O10Aiv0.932.233.156 (2)173
O1A—H1OA···N2Aiv0.932.513.374 (2)154
O5A—H5OA···O20Ai0.851.922.706 (2)153
O5A—H5OA···O21Ai0.852.583.132 (2)123
O1WA—H1WA···O26Ai0.852.542.879 (2)105
O1WA—H1WA···N6A0.852.563.344 (2)154
O1WA—H2WA···O20Ai0.851.842.686 (2)173
O1B—H1OB···O20Bi0.841.882.661 (2)155
O5B—H5OB···O9Bv0.871.952.805 (2)168
O5B—H5OB···N2Bv0.872.623.451 (2)160
O1WB—H1WB···O21Bi0.872.392.727 (2)104
O1WB—H2WB···O20Bi0.861.742.592 (2)170
O1WB—H2WB···O21Bi0.862.422.727 (2)101
O1X—H1XA···O10Bvi0.822.523.194 (4)140
O1X—H1XA···O26Ai0.822.262.811 (4)125
C4A—H4AB···O13A0.972.422.992 (2)117
C11B—H11B···O11Bi0.932.513.429 (2)170
C5A—H5AB···O21Ai0.972.373.016 (2)123
C7A—H7AA···O6A0.972.563.072 (2)113
C7A—H7AA···O23B0.972.493.004 (2)113
C7A—H7AB···O18Biii0.972.393.278 (2)152
C17A—H17A···O23Avii0.932.323.235 (3)167
C19B—H19B···O24Biii0.932.393.255 (3)155
C21—H21B···O10Bvi0.962.503.236 (3)133
C1B—H1BA···O26Bi0.972.433.085 (3)125
C3B—H3BB···O15Aiii0.972.593.111 (3)114
C5B—H5BB···O20B0.972.603.222 (2)122
C6B—H6BB···O12B0.972.513.375 (3)149
C7B—H7BA···O12B0.972.563.407 (3)146
Symmetry codes: (iv) −x+2, −y+1, −z+1; (i) x+1, y, z; (v) −x+2, −y+1, −z+2; (vi) x, y, z−1; (iii) −x+1, −y, −z+1; (vii) −x+1, −y, −z.
Table 1
Selected geometric parameters (Å) top
N2A···O22Bi2.948 (3)O9B···O25Aii2.924 (2)
N2B···O25Aii2.916 (2)O17B···O24Biii3.035 (3)
Symmetry codes: (i) x+1, y, z; (ii) x+1, y, z+1; (iii) −x+1, −y, −z+1.
Table 2
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
O1A—H1OA···O9Aiv0.932.182.822 (2)125
O1A—H1OA···O10Aiv0.932.233.156 (2)173
O1A—H1OA···N2Aiv0.932.513.374 (2)154
O5A—H5OA···O20Ai0.851.922.706 (2)153
O5A—H5OA···O21Ai0.852.583.132 (2)123
O1WA—H1WA···O26Ai0.852.542.879 (2)105
O1WA—H1WA···N6A0.852.563.344 (2)154
O1WA—H2WA···O20Ai0.851.842.686 (2)173
O1B—H1OB···O20Bi0.841.882.661 (2)155
O5B—H5OB···O9Bv0.871.952.805 (2)168
O5B—H5OB···N2Bv0.872.623.451 (2)160
O1WB—H1WB···O21Bi0.872.392.727 (2)104
O1WB—H2WB···O20Bi0.861.742.592 (2)170
O1WB—H2WB···O21Bi0.862.422.727 (2)101
O1X—H1XA···O10Bvi0.822.523.194 (4)140
O1X—H1XA···O26Ai0.822.262.811 (4)125
C4A—H4AB···O13A0.972.422.992 (2)117
C11B—H11B···O11Bi0.932.513.429 (2)170
C5A—H5AB···O21Ai0.972.373.016 (2)123
C7A—H7AA···O6A0.972.563.072 (2)113
C7A—H7AA···O23B0.972.493.004 (2)113
C7A—H7AB···O18Biii0.972.393.278 (2)152
C17A—H17A···O23Avii0.932.323.235 (3)167
C19B—H19B···O24Biii0.932.393.255 (3)155
C21—H21B···O10Bvi0.962.503.236 (3)133
C1B—H1BA···O26Bi0.972.433.085 (3)125
C3B—H3BB···O15Aiii0.972.593.111 (3)114
C5B—H5BB···O20B0.972.603.222 (2)122
C6B—H6BB···O12B0.972.513.375 (3)149
C7B—H7BA···O12B0.972.563.407 (3)146
Symmetry codes: (iv) −x+2, −y+1, −z+1; (i) x+1, y, z; (v) −x+2, −y+1, −z+2; (vi) x, y, z−1; (iii) −x+1, −y, −z+1; (vii) −x+1, −y, −z.
Acknowledgements top

We thank Universiti Sains Malaysia and the Malaysian Government for the research grants SAGA No. 304/PKIMIA/653010/A118 and FRGS No. 203/PKIMIA/671020. A postdoctoral fellowship from Universiti Sains Malaysia to EK is also greatly appreciated. HKF and RK thank the Malaysian Government and Universiti Sains Malaysia for the Science Fund grant No. 305/PFIZIK/613312. RK also thanks Universiti Sains Malaysia for a post-doctoral research fellowship.

references
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