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The seven isostructural complexes, [Cu5Ln(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2O, where LnIII = Pr, Nd, Sm, Eu, Gd, Dy and Ho, are representatives of the 15-metallacrown-5 family. Each dianion of glycinehydroxamic acid (GlyHA) links two CuII cations forming a cyclic [CuGlyHA]5 frame. The LnIII cations are located at the centre of the [CuGlyHA]5 rings and are bound by the five hydroxamate O atoms in the equatorial plane. Five water mol­ecules are coordinated to CuII cations, and one further water mol­ecule, located close to an inversion centre between two adjacent [Cu5Ln(GlyHA)5]2+ cations, is disordered around this inversion centre and coordinated to a CuII cation of either the first or second metallacrown ether. Another water mol­ecule and one of the two crystallographically independent sulfate anions are coordinated, the latter in a bidentate fashion, to the LnIII cation in the axial positions. The second sulfate anion is not coordinated to the cation, but is located in an inter­stitial position on a crystallographic inversion centre, thus leading to disorder of the O atoms around the centre of inversion. The Ln—O bond distances follow the trend of the lanthanide contraction. The apical Ln—O bond distances are very close to the sums of the ionic radii. However, the Ln—O distances within the metallacrown units are slightly compressed and the LnIII cations protrude significantly from the plane of the otherwise flat metallacrown ligand, thus indicating that the cavity is somewhat too small to accommodate the LnIII ions comfortably. This effect decreases with the size of the lanthanide cation from complex (I) (LnIII = Pr; 0.459 Å) to complex (VII) (LnIII = Ho; 0.422 Å), which indicates that the smaller lanthanide cations fit the cavity of the penta­copper metallacrown ring better than the larger ones. The diminished contraction of Ln—O distances within the metallacrown planes leads to an aniostropic contraction of the unit-cell parameters, with a, c and V following the trend of the lanthanide contraction. The b axes, which are mostly aligned with the rigid planes of the metallacrown units, show only a little variation between the seven compounds.

Supporting information

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Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270111021780/gd3394sup1.cif
Contains datablocks I, II, III, IV, V, VI, VII, global

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Structure factor file (CIF format) https://doi.org/10.1107/S0108270111021780/gd3394Isup2.hkl
Contains datablock I

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Structure factor file (CIF format) https://doi.org/10.1107/S0108270111021780/gd3394IIsup3.hkl
Contains datablocks II, Nd

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Structure factor file (CIF format) https://doi.org/10.1107/S0108270111021780/gd3394IIIsup4.hkl
Contains datablocks III, Sm

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Structure factor file (CIF format) https://doi.org/10.1107/S0108270111021780/gd3394IVsup5.hkl
Contains datablock IV

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Structure factor file (CIF format) https://doi.org/10.1107/S0108270111021780/gd3394Vsup6.hkl
Contains datablock V

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Structure factor file (CIF format) https://doi.org/10.1107/S0108270111021780/gd3394VIsup7.hkl
Contains datablock VI

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Structure factor file (CIF format) https://doi.org/10.1107/S0108270111021780/gd3394VIIsup8.hkl
Contains datablocks VII, Ho

CCDC references: 838139; 838140; 838141; 838142; 838143; 838144; 838145

Comment top

Mixed 3d–4f metal complexes continue to attract attention due to their potentially important properties, such as non-trivial magnetic behavior (Benelli & Gatteschi, 2002), catalytic activity (Shibasaki et al., 2008), luminescence (Sakamoto et al., 2001) and others. Magnetic ordering has been found in several 3d–4f heterometallic compounds (Novitchi et al., 2009), thus stimulating research in this area. 15-Metallacrown-5 complexes containing 3d and lanthanide metals are ideally suited for investigations of the influence of structure on magnetic properties, since complete series of these compounds that differ only in the nature of the lanthanide can be synthesized with relative ease. Complexes of this type can be used as sensors (Tegoni et al., 2009), as building blocks for coordination polymers and for the construction of supramolecular assemblies (Cutland et al., 2001), so the synthesis and characterization of new metallacrown complexes are of interest. Here, we report the structures of a series of isostructural heterohexanuclear copper–lanthanide complexes, {[Cu5Ln(GlyHA)5(SO4)(H2O)6.5]}2(SO4).6H2O, where LnIII = Pr, (I), Nd, (II), Sm, (III), Eu, (IV), Gd, (V), Dy, (VI), and Ho, (VII), derived from the dianion of glycinehydroxamic acid, H2N–CH2–C(O)–NHOH or GlyHA.

The compounds (I)–(VII) reported here (Fig. 1; Tables 1, 3, 5, 7, 9, 11 and 13) are isostructural in space group P1. Each unit cell contains two hexanuclear metallacrown cations, each with six coordinated water molecules, and one more coordinated water molecule that is disordered over two positions with occupation factors of 0.5 and coordinated to atom Cu2 of one of the two hexanuclear cations. Thus, the compound contains ([Cu5Ln(GlyHA)5(SO4)(H2O)6]+ and [Cu5Ln(GlyHA)5(SO4)(H2O)7]+) cations in a 1:1 ratio in each unit cell. In addition, the unit cell contains one non-coordinated sulfate dianion and six non-coordinated water molecules.

Since the seven compounds are isostructural, the structure will be described in general and only significant differences between the structures will be specifically noted. A common atom-numbering scheme was used for all the complexes. Compounds (I)–(VII) consist of hexanuclear metallacrown cations [Cu5Ln(GlyHA)5(SO4)(H2O)6]+ and [Cu5Ln(GlyHA)5(SO4)(H2O)7]+, which are charge-compensated by non-coordinated sulfate dianions (0.5 per Cu5Ln cation). One water molecule (that of O19) is equally disordered over two positions close to an inversion centre in between two different Cu5Ln cations and is coordinated to atom Cu2 of one of the two metallacrown cations, so that one Cu5Ln cation may be considered as being coordinated by six water molecules {with a composition of [Cu5Ln(GlyHA)5(SO4)(H2O)6]+} and the second as having seven coordinated water molecules {with a composition of [Cu5Ln(GlyHA)5(SO4)(H2O)7]+}. Since the two cations are crystallographically indentical (they are related through the above-mentioned inversion centre) they will herein be referred to simply as [Cu5Ln(GlyHA)5(SO4)(H2O)6.5]+.

Each of the [Cu5Ln(GlyHA)5(SO4)(H2O)6.5]+ cations consists of a cyclic pentacopper core, formed from five CuII cations and five doubly deprotonated GlyHA2- dianions (Fig. 2). Each GlyHA2- dianion is linked to two Cu2+ cations, and in turn each Cu2+ cation is bound by two hydroxamates. The coordination modes of all five GlyHA2- dianions are similar. The bonds that do not involve metal cations vary only insignificantly (both within the different complexes and between different ligands in one complex). All N—O bonds in complexes (I)–(VII) fall in the range 1.388 (3)–1.399 (4) Å, C—N(hydroxamate) in the range 1.288 (6)–1.301 (4) Å, C—C bonds in the range 1.495 (7)–1.515 (4) Å, C—N(amino) in the range 1.476 (6)–1.493 (3) Å and CO bonds in the range 1.286 (5)–1.304 (4) Å. The deviation of the N—O bonds from the highest value within one compound in all complexes varies between 0.27 and 0.79%. For the C—N(hydroxamate) bonds the deviation is 0.39–1.00%, for C—C bonds 0.60–1.19%, for C—N(amino) 0.47–1.00%, and for the CO bonds 0.08–1.00%. In contrast with the non-metal bonds, the variation within similar coordination bonds is higher, both between and within the seven complexes. Cu—N(amino) bond lengths are in the range 1.992 (4)–2.021 (2) Å, Cu—N(hydroxamate) bonds in the range 1.887 (3)–1.926 (2) Å, Cu—O(carboxylate) in the range 1.931 (3)–1.972 (2) Å and Cu—O(hydroxamate) in the range 1.915 (2)–1.946 (2) Å.

All the glycinehydroxamate dianions in (I)–(VII) are almost flat. The deviations of the C atoms from the mean planes of the GlyHA2- dianions (as defined by all non-H atoms) are generally higher than the deviations of the hydroxamate O and N atoms, but even the largest deviation from its corresponding mean plane does not exceed 0.163 (2) Å [for atom C2 in compound (V)].

The LnIII cations are located in the centre of the[CuGlyHA]5 ring and are bound by five O atoms of the hydroxamate ligands. All bond distances and angles in the [Cu5Ln(GlyHA)5(SO4)(H2O)6.5]+ cations of (I)–(VII) are in the ranges typical for metallacrowns (Stemmler et al., 1999). The CuII cations have - to a first approximation - a square-planar coordination which is augmented by more loosely coordinated water molecules in one or both of the axial positions of the CuII cations. The equatorial coordination environment of the CuII cations is made up of two N atoms (one from the amino group and one from the doubly deprotonated hydroxamate group) and two O atoms (one from the N—O group and one carbonyl O atom). The Cu—O and Cu—N distances range between 1.891 (3) and 2.016 (3) Å. In previously reported 15-MC-5 metallacrown complexes based on glycine hydroxamate, {Eu(NO3)2OH[15-MCCu(II)N(GlyHa)-5](H2O)4}.4H2O (Stemmler et al., 1999) and {Gd(NO3)(H2O)2[15-MCCuIIN(GlyHa)-5](NO3)(H2O)4}NO3.5H2O) (Parac-Vogt et al., 2006), in which EuIII and GdIII cations are encapsulated in the centre of the [Cu5(GlyHA)5] cation, the lengths of the equatorial Cu—O and Cu—N bonds are in the ranges 1.877 (1)–2.022 (2) Å for the EuIII complex and 1.875 (1)–2.033 (2) Å for the GdIII complex, which are in good agreement with the values found for (I)–(VII). Hence the influence, if any, of the counterion (sulfate or nitrate) on the bond lengths within the hexanuclear core is not significant.

Three of the five CuII cations in (I)–(VII), Cu3, Cu4 and Cu5, are in addition coordinated by a water molecule in their apical positions (O16, O17 and O18, respectively), which completes the coordination environments of these three cations to square-pyramidal, with an N2O3 donor set. These axial Cu—O bonds are significantly longer than the equatorial Cu—O bonds, evidencing a Jahn–Teller like distortion [for example, in compound (II), Cu3—O16 = 2.505 (2), Cu4—O17 = 2.470 (2) and Cu5—O18 = 2.380 (2) Å]. One of the CuII cations, Cu1, is coordinated by two water molecules (atoms O20 and O21) in both its apical positions and thus has a distorted octahedral N2O4 coordination environment. These Cu—O bonds are again longer than the Cu—O bonds within the equatorial plane [for example, in (II), Cu1—O20 = 2.591 (2) and Cu1—O21 = 2.732 (2) Å]. The last CuII cation, Cu2, again possesses a coordinated water molecule in one of its apical positions, but it is only half occupied due to the disorder of this molecule across the nearby inversion centre, so that 50% of the Cu2 cations are square-planar and 50% have a square-pyramidal environment [for example, in (II), Cu2—O19 = 2.370 (4) Å].

The coordination environments of the LnIII cations (Pr1, Nd1, Sm1, Eu1, Gd1, Dy1 and Ho1) contain five hydroxamate O atoms in their equatorial plane; the Ln1—O bond lengths decrease consecutively from complex (I) to complex (VII) due to the change of ionic radius of lanthanides [the Ln1—O bond lengths in the equatorial plane fall in the ranges 2.425 (2)–2.472 (2) Å for (I) (PrIII), 2.415 (2)–2.464 (2) Å for (II) (NdIII), 2.398 (4)–2.449 (3) Å for (III) (SmIII), 2.389 (3)–2.437 (3) Å for (IV) (EuIII), 2.378 (3)–2.434 (3) Å for (V) (GdIII), 2.364 (2)–2.423 (2) Å for (VI) (DyIII) and 2.356 (2)–2.416 (2) Å for (VII) (HoIII)] (Figs. 3 and 4). The equatorial Gd—O bonds in previously reported {Gd(NO3)(H2O)2[15-MCCuIIN(GlyHa)-5](NO3)(H2O)4}NO3.5H2O (Stemmler et al., 1999) are in the range 2.400 (1)–2.493 (1) Å, which is approximately 0.02–0.06 Å longer than in (V). Similarly, the Eu—O equatorial bonds in the earlier reported nitrate analogue, {Eu(NO3)2OH[15-MCCuIIN(GlyHa)-5](H2O)4}.4H2O [2.406 (1)–2.493 (1) Å; Parac-Vogt et al., 2006] are also longer by approximately 0.017–0.056 Å than in (IV). The higher degree of planarity found in the nitrate complexes compared with the sulfates (see below) might be one of the reasons for the longer equatorial Ln—O bonds in the former compounds than the latter. The equatorial Ln—O bond lengths in (I)–(VII) are shorter than the sums of the ionic radii of O2- and LnIII (for a coordination number of 8; Shannon, 1976), which provides evidence for some strain caused by trying to fit the lanthanide cations into the metallacrown cavity (a similar situation was observed in the aforementioned nitrate analogues). This observation is further substantiated by the fact that the LnIII cations are not perfectly in plane with the metallacrown units but protrude significantly from this plane, thus indicating that the cavity is somewhat too small to accommodate the LnIII cations comfortably (see below).

The coordination environment of the Ln1 cations is completed by O atoms from the sulfate anions and coordinated water molecules. One of the two crystallographically distinct sulfate dianions is coordinated to Ln1 through two O atoms, O11 and O12 [the Ln1—O11 bond lengths are in the range 2.417 (2)–2.525 (2)Å and Ln1—O12 in the range 2.414 (2)–2.528 (2) Å]. The coordination polyhedron of Ln1 is completed by atom O15 of a coordinated water molecule [the range of Ln1—O15 bond lengths is 2.357 (2)–2.495 (2) Å], so that the sulfate anion and water molecule are mutually trans and the coordination number of LnIII is 8. Similar to the Ln—O bonds in the equatorial plane, the Ln1—O11, Ln—O12 and Ln—O15 bond lengths decrease consecutively from (I) to (VII), so that the lowest values in the above ranges correspond to (VII) and the highest to (I) (Fig. 5). The values of the apical Ln—O bond distances are very close to the sums of the ionic radii of O2- and LnIII (for a coordination number of 8; Shannon, 1976). This indicates that, in contrast with the equatorial Ln—O bonds, there are no spatial restrictions for the sulfate coordination, as the SO42- anions can be located at any distance from the LnIII cation.

The separations between Ln1 and the CuII cations, and between adjacent CuII cations, in complexes (I)–(VII) are given in Table 16. While the Ln···Cu separations decrease consecutively from (I) to (VII), again evidencing the lanthanide contraction, there is no definite dependence in the change of Cu···Cu distances. The individual Cu···Cu distances are thus little affected by the nature of the lanthanide cation. However, the overall shape of the whole Cu5(GlyHA)5 metallacrown unit depends somewhat on the size of the LnIII cation. Opposite the sulfate anion, all the Cu5 crowns are noticeably bowed. The metallacrown fragments [Cu5Ln(GlyHA)5(SO4)(H2O)6.5]+ in (I)–(VII) are not planar but are slightly distorted, in that the Ln1 cations deviate from the mean plane of the five CuII cations. The amount by which the LnIII cations protrude from the mean plane of the CuII cations decreases consecutively with the size of the LnIII cation from (I) (0.459 Å) to (VII) (0.422 Å), which indicates that the smaller lanthanide cations better fit the cavity of the pentacopper metallacrown ring than the larger ones.

In the previously reported nitrate analogues, {Eu(NO3)2OH[15-MCCuIIN(GlyHa)-5](H2O)4}.4H2O (Stemmler et al., 1999) and {Gd(NO3)(H2O)2[15-MCCuIIN(GlyHa)-5](NO3)(H2O)4}NO3.5H2O (Parac-Vogt et al., 2006), the deviations of the LnIII cations from the mean planes of the CuII cations are 0.351 (for EuIII) and 0.405 Å (for GdIII), respectively, which are lower by 0.088 and 0.025 Å than the deviations of the LnIII cations from the Cu5 planes in (IV) and (V), respectively. The coordination of the sulfate anion to Cu5Ln(GlyHA)53+ thus seems to be leading to somewhat stronger distortion of the metallacrown cation from planarity than in the above-mentioned nitrate analogues, despite the similar coordination modes of SO42- and NO3-. Possible reasons may include the different sizes of sulfate and nitrate, and especially the different charges of these anions.

The largest deviation among non-H atoms from the mean plane of the five CuII cations is observed for atom O2; from (I) to (VII), this value increases systematically from 0.978 to 1.055 Å. The values for the Ln1 and O2 deviations from the pentacopper plane are given in Table 15 and the dependence of these values on the ionic radii of the lanthanides (for coordination number 8) are presented in Figs. 6 and 7. The r.m.s. deviations of the non-H atoms from the metallacrown plane of all non-H atoms increase consecutively from (I) (0.400 Å) to (VII) (0.421 Å).

The variations in geometry of (I)–(VII) that accompany the change in ionic radius of the lanthanides are not limited to the individual compexes, but also affect the unit-cell geometries and volumes. The b-axis values, which are mostly aligned with the rigid planes of the metallacrown units, show only a small change with atomic number and fluctuate around 11.57 Å. The a and c axes, on the other hand, are partially aligned with the axial Ln—O bonds and consequently follow the trend of the axial lanthanide bond lengths (see above). Except for the Eu metallacrown, (IV), the unit-cell parameters a and c decrease when going from the lightest lanthanide in the series [Pr, (I)] to the heaviest [Ho, (VII)], and decrease consecutively from 9.6649 (17) to 9.5859 (8) Å, and from 16.279 (3) to 16.1967 (14) Å, respectively (Fig. 8). The unit-cell volumes follow the trend of the a and c axes and decrease in the series (I)–(VII) (Fig. 9).

The crystal structures of (I)–(VII) also contain one non-coordinated sulfate dianion per pair of [Cu5Ln(GlyHA)5(SO4)(H2O)6.5]+ complex cations and interstitial uncoordinated water molecules. Both the sulfate anion and the water molecule are bound to the complex cation via a network of strong O—H···O hydrogen bonds (see hydrogen-bond Tables 2, 4, 6, 8, 10, 12 and 14 for numeric details). The sulfate anion is located on an inversion centre and its O atoms are disordered between two mutually exclusive positions with occupancy factors of 0.5.

In all the complexes (I)–(VII), the metallacrown units are monomeric and not bound to each other via covalent bonds. In particular, formation of polymers or stacks (dimers or trimers) is not observed. This seems to be typical behaviour for 15-MC-5 systems. For the nitrate-containing europium complex {Eu(NO3)2OH[15-MCCu(II)N(GlyHa)-5](H2O)4}.4H2O (Stemmler et al., 1999) and the gadolinium analogue {Gd(NO3)(H2O)2[15-MCCuIIN(GlyHa)-5](NO3)(H2O)4}NO3.5H2O (Parac-Vogt et al., 2006) of the metallacrowns based on glycinehydroxamic acid, for example, no such aggregation of neighbouring cations via covalent bonds was observed. In contrast, formation of dimers (Gaynor et al., 2001) or trimers (Pavlishchuk et al., 2010) from metallacrown units, as well as their aggregation in one-dimensional chains (Kurzak et al., 1991), have been described for 12-MC-4 systems. For 15-MC-5 cations, only a few examples of aggregation of via covalent bonds have been reported. One of the few examples is the SmIII–CuII complex obtained from phenylalanine hydroxamic acid, [{Sm(NO3)}{15-MCCuIIN(l-pheHA)-5}](NO3), in which neighbouring metallacrown units are bound through equatorial and apical Cu—O contacts (Cutland-Van Noord et al., 2002). In (I)–(VII), neighbouring [Cu5Ln(GlyHA)5(SO4)(H2O)6.5]+ complex cations are connected via an extended system of strong hydrogen bonds (O6···H17B, O10···H21B, O12···H8B, O15···H2A, O17···H16A, O18···H21A and O20···H10A; for the corresponding bond distances and symmetry operators, see the hydrogen-bond geometry Tables 2, 4, 6, 8, 10, 12 and 14). These strong hydrogen bonds between the heptanuclear cations [Cu5Ln(GlyHA)5(SO4)(H2O)6.5]+ and the non-coordinated sulfate dianions, and the electrostatic interactions between cations and anions, govern the packing of complexes (I)–(VII). The total solvent-accessible volume in (I)–(VII), as estimated using the program PLATON (Spek, 2009), is between 15.5 and 16.5% (267–285 Å3) of the unit-cell volumes for a probe molecule with r = 1.4 Å (all non-coordinated and coordinated water molecules were removed). This volume is completely occupied by water. In particular, there are three non-coordinated water molecules per [Cu5Ln(GlyHA)5(SO4)(H2O)6.5]+ complex cation in (I)–(VII), which occupy about 4.6–4.8% of the cell volume (79–84 Å3, calculated as above).

In summary, a series of isostructural lanthanide–copper complexes, [Cu5Ln(GlyHA)5(SO4)(H2O)6.5]2(SO4).6H2O (where GlyHA is the dianion of doubly deprotonated glycinehydroxamic acid and LnIII = Pr, Nd, Sm, Eu, Gd, Dy and Ho), were isolated and their crystal structures determined. The values of the unit-cell parameters (a, c and V) and the Ln—O bond lengths were found to be governed by lanthanide contraction. The complex metallacrown cation is not planar, with the lanthanide cation protruding from the plane of the metallacrown ligand. The degree of deviation from planarity was found to be governed by the radius of the lanthanide cation.

Related literature top

For related literature, see: Benelli & Gatteschi (2002); Cutland et al. (2001); Cutland-Van Noord, Kampf & Pecoraro (2002); Gaynor et al. (2001); Kurzak et al. (1991); Novitchi et al. (2009); Parac-Vogt, Pacco, Nockemann, Laurent, Muller, Wickleder, Meyer, Elst & Binnemans (2006); Pavlishchuk et al. (2010); Sakamoto et al. (2001); Shannon (1976); Shibasaki et al. (2008); Spek (2009); Stemmler et al. (1999); Tegoni et al. (2009).

Experimental top

All compounds were prepared by the following general method. Copper(II) sulfate pentahydrate (2.49 g, 10 mmol) was dissolved in water (10 ml) and mixed with a solution of Ln(NO3)3.xH2O (2 mmol) in water (5 ml), followed by the addition of a solution of the sodium salt of glycinehydroxamic acid, C2H5O2N2Na (1.12 g, 10 mmol), in water (10 ml) with stirring. Slow evaporation resulted in the formation of dark-blue crystals. The masses of Ln(NO3)3.xH2O used in the syntheses, the yields of (I)–(VII) and data for the elemental analyses are given in Table 15.

Refinement top

One of the sulfate anions is located on an inversion centre and its O atoms are 1:1 disordered. One of the water molecules is disordered over two crystallographically equivalent positions in between two crystallographically equivalent neighbouring molecules and is bonded to one or the other via one of the CuII cations of the metalla macrocycles.

Methylene and amine H atoms were placed in calculated positions and were refined as riding on their respective parent atoms, with C—H = 0.99 Å and N—H = 0.92 Å, and with Uiso(H) = 1.2Ueq(C,N). Water H atoms were located in difference density Fourier maps and refined with the O—H distances restrained to 0.84 (2) Å, and with Uiso(H) = 1.5Ueq(O).

Computing details top

For all compounds, data collection: APEX2 (Bruker, 2009); cell refinement: APEX2 (Bruker, 2009); data reduction: APEX2 (Bruker, 2009); program(s) used to solve structure: SHELXTL (Version 6.14; Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Version 6.14; Sheldrick, 2008); molecular graphics: SHELXTL (Version 6.14; Sheldrick, 2008) and Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXTL (Version 6.14; Sheldrick, 2008) and publCIF (Westrip, 2010).

Figures top
[Figure 1] Fig. 1. The crystal structure of (I), showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level. Dashed lines indicate disorder of the noncoordinated sulfate anion and of the half-occupied water molecule (O19). [Symmetry code: (ii) -x, -y, -z + 1.]
[Figure 2] Fig. 2. A view of the complete unit cell of the crystal structure of (I). Disorder of the sulfate O atoms and of the partially occupied water molecule has been omitted for clarity.
[Figure 3] Fig. 3. The dependence of the Ln—O1, Ln—O3, Ln—O5 and Ln—O7 bond lengths on the atomic number of the lanthanide in (I)–(VII).
[Figure 4] Fig. 4. The dependence of the Ln—O9 bond lengths on the atomic number of the lanthanide in (I)–(VII), and expected values calculated from the sum of the ionic radii.
[Figure 5] Fig. 5. The dependence of the Ln—O11, Ln—O12 and Ln—O15 bond lengths on the atomic number of the lanthanide in (I)–(VII).
[Figure 6] Fig. 6. The dependence of the deviation of Ln1 from the Cu1/Cu2/Cu3/Cu4/Cu5 plane on the ionic radii of the lanthanide (for coordination number 8) in (I)–(VII).
[Figure 7] Fig. 7. The dependence of the deviation of atom O2 from the Cu1/Cu2/Cu3/Cu4/Cu5 plane on the ionic radii of the lanthanide (for coordination number 8) in (I)–(VII).
[Figure 8] Fig. 8. Plots of unit-cell parameters a, b and c (Å) versus lanthanide atomic number Z in (I)–(VII). Solid lines are to guide the trend.
[Figure 9] Fig. 9. The dependence of the unit-cell volume V3) on the atomic number Z of the lanthanide in (I)–(VII).
(I) hexaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)praseodymium(III) heptaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)praseodymium(III) sulfate hexahydrate top
Crystal data top
[Cu5Pr(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2OZ = 1
Mr = 2428.56F(000) = 1202
Triclinic, P1Dx = 2.331 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.6649 (17) ÅCell parameters from 7858 reflections
b = 11.578 (2) Åθ = 2.2–30.6°
c = 16.279 (3) ŵ = 4.60 mm1
α = 99.518 (2)°T = 100 K
β = 91.296 (2)°Plate, blue
γ = 105.156 (2)°0.43 × 0.41 × 0.10 mm
V = 1730.0 (5) Å3
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
10309 independent reflections
Radiation source: fine-focus sealed tube8778 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.042
ω scansθmax = 31.5°, θmin = 1.3°
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
h = 1413
Tmin = 0.499, Tmax = 0.746k = 1616
34050 measured reflectionsl = 2323
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)] = 0.029Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.069H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0259P)2 + 1.7988P]
where P = (Fo2 + 2Fc2)/3
10309 reflections(Δ/σ)max = 0.001
562 parametersΔρmax = 1.64 e Å3
20 restraintsΔρmin = 1.29 e Å3
Crystal data top
[Cu5Pr(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2Oγ = 105.156 (2)°
Mr = 2428.56V = 1730.0 (5) Å3
Triclinic, P1Z = 1
a = 9.6649 (17) ÅMo Kα radiation
b = 11.578 (2) ŵ = 4.60 mm1
c = 16.279 (3) ÅT = 100 K
α = 99.518 (2)°0.43 × 0.41 × 0.10 mm
β = 91.296 (2)°
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
10309 independent reflections
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
8778 reflections with I > 2σ(I)
Tmin = 0.499, Tmax = 0.746Rint = 0.042
34050 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02920 restraints
wR(F2) = 0.069H atoms treated by a mixture of independent and constrained refinement
S = 1.05Δρmax = 1.64 e Å3
10309 reflectionsΔρmin = 1.29 e Å3
562 parameters
Special details top

Experimental. Reflections -6 - 12 7, -2 9 16, and -2 8 17 were located behind the beamstop, were not properly mapped out and were thus omitted from the refinement.

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)
C10.4390 (3)0.2600 (2)0.50462 (16)0.0115 (5)
C20.3577 (3)0.2931 (3)0.57888 (17)0.0150 (5)
H2C0.31580.21990.60330.018*
H2D0.42430.35360.62210.018*
C30.6800 (3)0.0418 (2)0.24967 (16)0.0123 (5)
C40.6934 (4)0.0378 (3)0.31199 (17)0.0178 (6)
H4C0.63320.12150.29130.021*
H4D0.79450.04080.31820.021*
C50.7926 (3)0.3492 (2)0.03165 (16)0.0117 (5)
C60.8901 (3)0.2717 (3)0.00032 (18)0.0158 (5)
H6C0.88270.25620.06210.019*
H6D0.99100.31540.01890.019*
C70.5268 (3)0.7016 (2)0.12849 (16)0.0115 (5)
C80.6035 (3)0.7522 (2)0.05714 (17)0.0122 (5)
H8C0.53480.73640.00790.015*
H8D0.64410.84120.07330.015*
C90.2200 (3)0.5882 (2)0.39020 (17)0.0128 (5)
C100.1705 (3)0.6985 (3)0.38174 (18)0.0172 (6)
H10C0.06470.67500.37110.021*
H10D0.19560.75820.43440.021*
Cu10.57114 (4)0.15198 (3)0.38911 (2)0.01249 (7)
Cu20.71991 (4)0.16363 (3)0.12444 (2)0.01392 (7)
Cu30.68689 (4)0.53667 (3)0.07935 (2)0.01079 (7)
Cu40.35219 (4)0.65100 (3)0.24810 (2)0.01085 (7)
Cu50.28350 (4)0.40370 (3)0.44485 (2)0.01174 (7)
Pr10.482183 (15)0.356361 (13)0.242001 (8)0.00917 (4)
N10.4224 (2)0.3133 (2)0.44248 (14)0.0119 (4)
N20.2415 (3)0.3443 (2)0.55301 (14)0.0148 (5)
H2A0.23460.40760.59360.018*
H2B0.15510.28550.54670.018*
N30.6122 (3)0.1224 (2)0.27349 (14)0.0129 (4)
N40.6475 (3)0.0090 (2)0.39456 (15)0.0169 (5)
H4A0.72460.03120.43350.020*
H4B0.57760.05160.41130.020*
N50.7058 (2)0.3079 (2)0.08623 (14)0.0113 (4)
N60.8501 (2)0.1538 (2)0.03024 (14)0.0124 (4)
H6A0.93170.13610.04850.015*
H6B0.80410.09260.01270.015*
N70.5588 (2)0.6060 (2)0.14584 (14)0.0123 (4)
N80.7211 (2)0.6933 (2)0.03566 (14)0.0124 (4)
H8A0.80770.74490.05840.015*
H8B0.72530.67820.02140.015*
N90.2972 (2)0.5547 (2)0.33172 (14)0.0112 (4)
N100.2393 (3)0.7548 (2)0.31182 (15)0.0154 (5)
H10A0.29950.83040.33280.019*
H10B0.16960.76480.27630.019*
O10.4981 (2)0.28598 (17)0.37326 (11)0.0126 (4)
O20.5183 (2)0.18568 (18)0.50518 (12)0.0141 (4)
O30.6064 (2)0.19761 (18)0.21573 (12)0.0161 (4)
O40.7347 (2)0.02843 (17)0.17785 (12)0.0133 (4)
O50.6188 (2)0.38224 (17)0.11673 (11)0.0117 (4)
O60.8014 (2)0.45178 (17)0.00745 (12)0.0142 (4)
O70.4862 (2)0.55840 (17)0.21116 (12)0.0133 (4)
O80.4351 (2)0.75088 (17)0.16709 (12)0.0137 (4)
O90.3487 (2)0.45592 (17)0.34263 (12)0.0123 (4)
O100.1872 (2)0.53341 (18)0.45304 (12)0.0152 (4)
O110.2791 (2)0.16354 (18)0.21899 (12)0.0158 (4)
O120.2602 (2)0.31862 (17)0.14553 (12)0.0137 (4)
O130.1358 (2)0.10956 (18)0.08632 (12)0.0159 (4)
O140.0503 (2)0.2117 (2)0.20753 (13)0.0204 (4)
O150.7318 (2)0.46209 (19)0.30205 (13)0.0161 (4)
H15A0.771 (4)0.423 (3)0.328 (2)0.024*
H15B0.783 (3)0.495 (3)0.2666 (19)0.024*
O160.8874 (2)0.5795 (2)0.18988 (14)0.0189 (4)
H16A0.965 (3)0.565 (3)0.180 (2)0.028*
H16B0.902 (4)0.651 (2)0.214 (2)0.028*
O170.1445 (2)0.52467 (19)0.15350 (12)0.0157 (4)
H17A0.163 (4)0.462 (2)0.159 (2)0.024*
H17B0.159 (4)0.533 (3)0.1053 (13)0.024*
O180.0750 (2)0.2544 (2)0.37801 (13)0.0183 (4)
H18A0.047 (4)0.192 (2)0.398 (2)0.027*
H18B0.067 (4)0.238 (3)0.3269 (12)0.027*
O190.5252 (6)0.0434 (6)0.0311 (3)0.0387 (14)0.50
H19A0.466 (11)0.009 (8)0.052 (6)0.058*0.50
H19B0.533 (15)0.023 (11)0.021 (2)0.058*0.50
O200.3083 (2)0.02309 (19)0.35121 (14)0.0193 (4)
H20A0.250 (3)0.024 (4)0.386 (2)0.029*
H20B0.288 (4)0.062 (3)0.316 (2)0.029*
O210.8262 (2)0.3285 (2)0.39700 (14)0.0231 (5)
H21A0.904 (3)0.312 (4)0.392 (3)0.035*
H21B0.829 (4)0.372 (3)0.4440 (15)0.035*
O220.9736 (3)0.8135 (2)0.27213 (15)0.0269 (5)
H22A0.980 (5)0.860 (3)0.3177 (17)0.040*
H22B0.975 (5)0.857 (3)0.236 (2)0.040*
O230.9376 (2)0.90831 (19)0.13533 (13)0.0165 (4)
H23A0.877 (3)0.947 (3)0.144 (2)0.025*
H23B1.003 (3)0.956 (3)0.116 (2)0.025*
O240.3397 (4)0.9423 (3)0.12403 (16)0.0400 (7)
H24A0.340 (6)1.001 (3)0.161 (2)0.060*
H24B0.369 (5)0.889 (4)0.141 (3)0.060*
O250.1616 (5)0.0331 (5)0.4919 (3)0.0245 (10)0.50
O260.0317 (5)0.0167 (4)0.5819 (2)0.0192 (9)0.50
O270.0487 (5)0.1036 (4)0.4764 (3)0.0211 (9)0.50
O280.0616 (5)0.1094 (4)0.4360 (3)0.0212 (9)0.50
S10.17598 (7)0.19782 (6)0.16402 (4)0.01259 (12)
S20.00000.00000.50000.01413 (18)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0106 (12)0.0118 (12)0.0122 (11)0.0028 (10)0.0027 (9)0.0022 (10)
C20.0196 (14)0.0174 (13)0.0119 (12)0.0089 (11)0.0036 (10)0.0069 (10)
C30.0110 (12)0.0128 (12)0.0135 (12)0.0030 (10)0.0032 (9)0.0038 (10)
C40.0285 (16)0.0165 (13)0.0141 (12)0.0135 (12)0.0056 (11)0.0060 (11)
C50.0112 (12)0.0139 (12)0.0111 (11)0.0047 (10)0.0021 (9)0.0035 (10)
C60.0163 (13)0.0153 (13)0.0176 (13)0.0059 (11)0.0079 (10)0.0042 (11)
C70.0117 (12)0.0097 (12)0.0121 (11)0.0010 (10)0.0011 (9)0.0018 (9)
C80.0128 (12)0.0127 (12)0.0137 (12)0.0058 (10)0.0035 (10)0.0061 (10)
C90.0123 (12)0.0143 (12)0.0129 (12)0.0052 (10)0.0023 (9)0.0032 (10)
C100.0209 (15)0.0202 (14)0.0161 (13)0.0126 (12)0.0083 (11)0.0063 (11)
Cu10.01633 (17)0.01362 (16)0.01128 (15)0.00853 (13)0.00467 (12)0.00507 (12)
Cu20.01818 (17)0.01211 (16)0.01541 (16)0.00782 (13)0.00949 (13)0.00639 (13)
Cu30.01220 (15)0.01035 (15)0.01141 (14)0.00395 (12)0.00525 (12)0.00436 (12)
Cu40.01185 (15)0.01088 (15)0.01224 (15)0.00533 (12)0.00484 (12)0.00475 (12)
Cu50.01317 (16)0.01362 (16)0.01165 (15)0.00666 (13)0.00563 (12)0.00575 (12)
Pr10.00934 (7)0.00931 (7)0.01035 (7)0.00351 (5)0.00376 (5)0.00394 (5)
N10.0136 (11)0.0133 (11)0.0115 (10)0.0064 (9)0.0055 (8)0.0050 (8)
N20.0165 (12)0.0169 (11)0.0148 (11)0.0084 (9)0.0068 (9)0.0068 (9)
N30.0173 (12)0.0144 (11)0.0120 (10)0.0093 (9)0.0047 (9)0.0079 (9)
N40.0243 (13)0.0177 (12)0.0148 (11)0.0125 (10)0.0081 (10)0.0075 (9)
N50.0121 (11)0.0124 (10)0.0120 (10)0.0076 (9)0.0044 (8)0.0016 (8)
N60.0120 (11)0.0132 (11)0.0133 (10)0.0054 (9)0.0034 (8)0.0021 (8)
N70.0141 (11)0.0109 (10)0.0139 (10)0.0038 (9)0.0070 (9)0.0059 (8)
N80.0129 (11)0.0114 (10)0.0135 (10)0.0027 (9)0.0041 (8)0.0040 (8)
N90.0127 (11)0.0112 (10)0.0142 (10)0.0085 (9)0.0045 (8)0.0059 (8)
N100.0163 (12)0.0121 (11)0.0207 (12)0.0062 (9)0.0067 (9)0.0062 (9)
O10.0156 (9)0.0152 (9)0.0107 (8)0.0078 (8)0.0083 (7)0.0055 (7)
O20.0173 (10)0.0168 (10)0.0121 (9)0.0099 (8)0.0034 (7)0.0045 (7)
O30.0233 (11)0.0165 (10)0.0153 (9)0.0123 (8)0.0105 (8)0.0099 (8)
O40.0156 (10)0.0123 (9)0.0148 (9)0.0065 (8)0.0054 (7)0.0049 (7)
O50.0126 (9)0.0126 (9)0.0133 (9)0.0074 (7)0.0060 (7)0.0045 (7)
O60.0177 (10)0.0130 (9)0.0144 (9)0.0061 (8)0.0079 (7)0.0055 (7)
O70.0155 (10)0.0137 (9)0.0144 (9)0.0055 (8)0.0090 (7)0.0088 (7)
O80.0137 (9)0.0122 (9)0.0189 (9)0.0066 (7)0.0067 (7)0.0070 (8)
O90.0170 (10)0.0118 (9)0.0131 (9)0.0095 (8)0.0050 (7)0.0063 (7)
O100.0193 (10)0.0170 (10)0.0142 (9)0.0101 (8)0.0075 (8)0.0071 (8)
O110.0171 (10)0.0141 (9)0.0153 (9)0.0009 (8)0.0016 (8)0.0056 (8)
O120.0141 (9)0.0116 (9)0.0153 (9)0.0017 (7)0.0019 (7)0.0051 (7)
O130.0170 (10)0.0162 (10)0.0138 (9)0.0037 (8)0.0011 (7)0.0021 (8)
O140.0132 (10)0.0285 (12)0.0180 (10)0.0032 (9)0.0056 (8)0.0031 (9)
O150.0138 (10)0.0209 (11)0.0150 (9)0.0048 (8)0.0029 (8)0.0067 (8)
O160.0137 (10)0.0209 (11)0.0217 (11)0.0040 (9)0.0058 (8)0.0029 (9)
O170.0194 (10)0.0164 (10)0.0136 (9)0.0066 (8)0.0041 (8)0.0062 (8)
O180.0182 (10)0.0204 (11)0.0163 (10)0.0046 (9)0.0046 (8)0.0033 (8)
O190.028 (3)0.052 (4)0.023 (2)0.013 (3)0.003 (2)0.010 (2)
O200.0218 (11)0.0178 (10)0.0201 (11)0.0062 (9)0.0072 (9)0.0066 (8)
O210.0203 (11)0.0364 (13)0.0153 (10)0.0159 (10)0.0002 (8)0.0009 (9)
O220.0333 (13)0.0314 (13)0.0216 (11)0.0185 (11)0.0011 (10)0.0047 (10)
O230.0140 (10)0.0137 (10)0.0225 (10)0.0045 (8)0.0063 (8)0.0030 (8)
O240.073 (2)0.0319 (15)0.0224 (13)0.0350 (15)0.0135 (13)0.0050 (11)
O250.013 (2)0.041 (3)0.020 (2)0.0043 (19)0.0027 (16)0.011 (2)
O260.026 (2)0.021 (2)0.0131 (19)0.0066 (18)0.0072 (16)0.0075 (16)
O270.024 (2)0.017 (2)0.026 (2)0.0080 (18)0.0046 (18)0.0094 (17)
O280.028 (2)0.015 (2)0.017 (2)0.0000 (18)0.0034 (17)0.0010 (16)
S10.0122 (3)0.0134 (3)0.0116 (3)0.0013 (2)0.0021 (2)0.0038 (2)
S20.0128 (4)0.0132 (4)0.0167 (4)0.0037 (4)0.0007 (3)0.0035 (4)
Geometric parameters (Å, º) top
C1—O21.295 (3)Pr1—O122.528 (2)
C1—N11.296 (3)Pr1—S13.1557 (8)
C1—C21.508 (4)N1—O11.395 (3)
C2—N21.482 (4)N2—H2A0.9200
C2—H2C0.9900N2—H2B0.9200
C2—H2D0.9900N3—O31.393 (3)
C3—N31.289 (3)N4—H4A0.9200
C3—O41.297 (3)N4—H4B0.9200
C3—C41.504 (4)N5—O51.396 (3)
C4—N41.486 (3)N6—H6A0.9200
C4—H4C0.9900N6—H6B0.9200
C4—H4D0.9900N7—O71.397 (3)
C5—O61.295 (3)N8—H8A0.9200
C5—N51.299 (3)N8—H8B0.9200
C5—C61.508 (4)N9—O91.396 (3)
C6—N61.489 (3)N10—H10A0.9200
C6—H6C0.9900N10—H10B0.9200
C6—H6D0.9900O11—S11.495 (2)
C7—O81.295 (3)O12—S11.5049 (19)
C7—N71.296 (3)O13—S11.462 (2)
C7—C81.509 (3)O14—S11.452 (2)
C8—N81.490 (3)O15—H15A0.820 (18)
C8—H8C0.9900O15—H15B0.841 (18)
C8—H8D0.9900O16—H16A0.830 (18)
C9—O101.294 (3)O16—H16B0.825 (18)
C9—N91.294 (3)O17—H17A0.813 (18)
C9—C101.501 (4)O17—H17B0.816 (18)
C10—N101.489 (3)O18—H18A0.820 (18)
C10—H10C0.9900O18—H18B0.819 (18)
C10—H10D0.9900O19—H19A0.84 (2)
Cu1—O11.9157 (19)O19—H19B0.85 (2)
Cu1—N31.926 (2)O20—H20A0.807 (18)
Cu1—O21.9716 (19)O20—H20B0.838 (18)
Cu1—N41.995 (2)O21—H21A0.825 (19)
Cu2—N51.912 (2)O21—H21B0.838 (19)
Cu2—O31.9165 (19)O22—H22A0.835 (19)
Cu2—O41.9463 (19)O22—H22B0.836 (19)
Cu2—N62.013 (2)O23—H23A0.824 (18)
Cu2—O192.364 (6)O23—H23B0.823 (18)
Cu3—N71.908 (2)O24—H24A0.829 (19)
Cu3—O51.9400 (18)O24—H24B0.826 (19)
Cu3—O61.9510 (19)O25—S21.522 (4)
Cu3—N82.007 (2)O25—O26i1.671 (6)
Cu4—N91.898 (2)O25—O28i1.801 (6)
Cu4—O71.9328 (19)O26—S21.408 (4)
Cu4—O81.9458 (18)O26—O28i1.580 (6)
Cu4—N102.009 (2)O26—O27i1.626 (6)
Cu5—N11.903 (2)O26—O25i1.671 (6)
Cu5—O91.9268 (18)O27—S21.500 (4)
Cu5—O101.9520 (19)O27—O26i1.626 (6)
Cu5—N22.006 (2)O27—O28i1.743 (6)
Cu5—O182.386 (2)O28—S21.478 (4)
Pr1—O12.4247 (18)O28—O26i1.580 (6)
Pr1—O32.4332 (19)O28—O27i1.743 (6)
Pr1—O92.4344 (18)O28—O25i1.801 (6)
Pr1—O72.4634 (19)S2—O26i1.408 (4)
Pr1—O52.4716 (18)S2—O28i1.478 (4)
Pr1—O152.495 (2)S2—O27i1.500 (4)
Pr1—O112.525 (2)S2—O25i1.522 (4)
O2—C1—N1124.5 (2)C3—N3—Cu1118.50 (18)
O2—C1—C2121.6 (2)O3—N3—Cu1126.01 (16)
N1—C1—C2113.9 (2)C4—N4—Cu1111.01 (16)
N2—C2—C1110.0 (2)C4—N4—H4A109.4
N2—C2—H2C109.7Cu1—N4—H4A109.4
C1—C2—H2C109.7C4—N4—H4B109.4
N2—C2—H2D109.7Cu1—N4—H4B109.4
C1—C2—H2D109.7H4A—N4—H4B108.0
H2C—C2—H2D108.2C5—N5—O5114.7 (2)
N3—C3—O4123.9 (2)C5—N5—Cu2118.65 (18)
N3—C3—C4115.2 (2)O5—N5—Cu2126.35 (15)
O4—C3—C4121.0 (2)C6—N6—Cu2109.91 (16)
N4—C4—C3111.0 (2)C6—N6—H6A109.7
N4—C4—H4C109.4Cu2—N6—H6A109.7
C3—C4—H4C109.4C6—N6—H6B109.7
N4—C4—H4D109.4Cu2—N6—H6B109.7
C3—C4—H4D109.4H6A—N6—H6B108.2
H4C—C4—H4D108.0C7—N7—O7114.5 (2)
O6—C5—N5123.7 (2)C7—N7—Cu3119.77 (17)
O6—C5—C6120.9 (2)O7—N7—Cu3125.59 (16)
N5—C5—C6115.4 (2)C8—N8—Cu3110.47 (15)
N6—C6—C5110.6 (2)C8—N8—H8A109.6
N6—C6—H6C109.5Cu3—N8—H8A109.6
C5—C6—H6C109.5C8—N8—H8B109.6
N6—C6—H6D109.5Cu3—N8—H8B109.6
C5—C6—H6D109.5H8A—N8—H8B108.1
H6C—C6—H6D108.1C9—N9—O9114.8 (2)
O8—C7—N7124.1 (2)C9—N9—Cu4119.75 (18)
O8—C7—C8121.2 (2)O9—N9—Cu4124.89 (15)
N7—C7—C8114.7 (2)C10—N10—Cu4111.07 (17)
N8—C8—C7109.4 (2)C10—N10—H10A109.4
N8—C8—H8C109.8Cu4—N10—H10A109.4
C7—C8—H8C109.8C10—N10—H10B109.4
N8—C8—H8D109.8Cu4—N10—H10B109.4
C7—C8—H8D109.8H10A—N10—H10B108.0
H8C—C8—H8D108.2N1—O1—Cu1107.66 (14)
O10—C9—N9123.8 (3)N1—O1—Pr1125.01 (14)
O10—C9—C10120.7 (2)Cu1—O1—Pr1125.31 (9)
N9—C9—C10115.5 (2)C1—O2—Cu1105.16 (16)
N10—C10—C9110.3 (2)N3—O3—Cu2109.97 (14)
N10—C10—H10C109.6N3—O3—Pr1121.41 (14)
C9—C10—H10C109.6Cu2—O3—Pr1128.42 (9)
N10—C10—H10D109.6C3—O4—Cu2107.60 (16)
C9—C10—H10D109.6N5—O5—Cu3108.26 (14)
H10C—C10—H10D108.1N5—O5—Pr1123.09 (14)
O1—Cu1—N391.72 (8)Cu3—O5—Pr1123.67 (8)
O1—Cu1—O285.19 (8)C5—O6—Cu3107.44 (16)
N3—Cu1—O2176.29 (9)N7—O7—Cu4108.90 (14)
O1—Cu1—N4174.88 (9)N7—O7—Pr1123.12 (14)
N3—Cu1—N483.24 (9)Cu4—O7—Pr1125.71 (8)
O2—Cu1—N499.82 (9)C7—O8—Cu4107.67 (16)
N5—Cu2—O390.08 (8)N9—O9—Cu5109.10 (14)
N5—Cu2—O4172.59 (9)N9—O9—Pr1124.88 (13)
O3—Cu2—O483.83 (8)Cu5—O9—Pr1125.84 (8)
N5—Cu2—N683.09 (9)C9—O10—Cu5107.71 (17)
O3—Cu2—N6171.83 (9)S1—O11—Pr1100.28 (10)
O4—Cu2—N6102.62 (9)S1—O12—Pr199.87 (9)
N5—Cu2—O1991.34 (18)Pr1—O15—H15A116 (3)
O3—Cu2—O1996.10 (15)Pr1—O15—H15B112 (3)
O4—Cu2—O1993.50 (17)H15A—O15—H15B114 (4)
N6—Cu2—O1988.56 (15)H16A—O16—H16B109 (4)
N7—Cu3—O592.01 (8)H17A—O17—H17B105 (4)
N7—Cu3—O6174.24 (10)Cu5—O18—H18A118 (3)
O5—Cu3—O684.15 (8)Cu5—O18—H18B119 (3)
N7—Cu3—N881.95 (9)H18A—O18—H18B110 (4)
O5—Cu3—N8170.02 (9)Cu2—O19—H19A114 (8)
O6—Cu3—N8101.23 (8)Cu2—O19—H19B123 (9)
N9—Cu4—O789.99 (8)H19A—O19—H19B115 (10)
N9—Cu4—O8172.27 (9)H20A—O20—H20B106 (4)
O7—Cu4—O884.59 (8)H21A—O21—H21B109 (4)
N9—Cu4—N1082.96 (9)H22A—O22—H22B105 (4)
O7—Cu4—N10166.77 (10)H23A—O23—H23B103 (4)
O8—Cu4—N10101.24 (9)H24A—O24—H24B114 (5)
N1—Cu5—O989.93 (8)S2—O25—O26i52.10 (19)
N1—Cu5—O10164.53 (10)S2—O25—O28i52.0 (2)
O9—Cu5—O1084.47 (8)O26i—O25—O28i88.1 (3)
N1—Cu5—N282.71 (9)S2—O26—O28i58.9 (2)
O9—Cu5—N2172.19 (9)S2—O26—O27i58.7 (2)
O10—Cu5—N2101.98 (9)O28i—O26—O27i97.7 (3)
N1—Cu5—O18102.29 (9)S2—O26—O25i58.5 (2)
O9—Cu5—O1894.09 (8)O28i—O26—O25i95.1 (3)
O10—Cu5—O1892.50 (8)O27i—O26—O25i93.6 (3)
N2—Cu5—O1890.06 (9)S2—O27—O26i53.4 (2)
O1—Pr1—O373.93 (6)S2—O27—O28i53.6 (2)
O1—Pr1—O971.10 (6)O26i—O27—O28i91.6 (3)
O3—Pr1—O9144.60 (6)S2—O28—O26i54.7 (2)
O1—Pr1—O7131.44 (6)S2—O28—O27i54.8 (2)
O3—Pr1—O7142.08 (6)O26i—O28—O27i93.0 (3)
O9—Pr1—O770.03 (6)S2—O28—O25i54.2 (2)
O1—Pr1—O5139.65 (6)O26i—O28—O25i90.7 (3)
O3—Pr1—O571.42 (6)O27i—O28—O25i85.4 (3)
O9—Pr1—O5142.87 (6)O14—S1—O13111.34 (13)
O7—Pr1—O572.85 (6)O14—S1—O11111.01 (12)
O1—Pr1—O1575.60 (7)O13—S1—O11110.98 (12)
O3—Pr1—O1576.83 (7)O14—S1—O12109.92 (12)
O9—Pr1—O1599.41 (7)O13—S1—O12109.73 (11)
O7—Pr1—O1583.19 (7)O11—S1—O12103.60 (11)
O5—Pr1—O1576.94 (7)O14—S1—Pr1118.75 (9)
O1—Pr1—O1178.47 (6)O13—S1—Pr1129.89 (9)
O3—Pr1—O1176.98 (7)O11—S1—Pr151.94 (8)
O9—Pr1—O1190.73 (7)O12—S1—Pr152.11 (8)
O7—Pr1—O11129.42 (7)O26i—S2—O26180.000 (1)
O5—Pr1—O11112.47 (6)O26i—S2—O28i113.7 (2)
O15—Pr1—O11147.22 (7)O26—S2—O28i66.3 (2)
O1—Pr1—O12127.32 (6)O26i—S2—O2866.3 (2)
O3—Pr1—O12113.79 (7)O26—S2—O28113.7 (2)
O9—Pr1—O1284.01 (7)O28i—S2—O28180.000 (1)
O7—Pr1—O1275.60 (6)O26i—S2—O2767.9 (2)
O5—Pr1—O1285.99 (6)O26—S2—O27112.1 (2)
O15—Pr1—O12155.97 (6)O28i—S2—O2771.6 (2)
O11—Pr1—O1255.63 (6)O28—S2—O27108.4 (2)
O1—Pr1—S1102.09 (5)O26i—S2—O27i112.1 (2)
O3—Pr1—S197.42 (6)O26—S2—O27i67.9 (2)
O9—Pr1—S184.71 (5)O28i—S2—O27i108.4 (2)
O7—Pr1—S1102.15 (5)O28—S2—O27i71.6 (2)
O5—Pr1—S1102.27 (5)O27—S2—O27i179.999 (1)
O15—Pr1—S1174.18 (5)O26i—S2—O25i110.6 (2)
O11—Pr1—S127.79 (5)O26—S2—O25i69.4 (2)
O12—Pr1—S128.02 (4)O28i—S2—O25i106.2 (3)
C1—N1—O1115.2 (2)O28—S2—O25i73.8 (3)
C1—N1—Cu5119.72 (18)O27—S2—O25i74.6 (2)
O1—N1—Cu5124.56 (16)O27i—S2—O25i105.4 (2)
C2—N2—Cu5109.90 (16)O26i—S2—O2569.4 (2)
C2—N2—H2A109.7O26—S2—O25110.6 (2)
Cu5—N2—H2A109.7O28i—S2—O2573.8 (3)
C2—N2—H2B109.7O28—S2—O25106.2 (3)
Cu5—N2—H2B109.7O27—S2—O25105.4 (2)
H2A—N2—H2B108.2O27i—S2—O2574.6 (2)
C3—N3—O3113.8 (2)O25i—S2—O25180.0 (3)
O2—C1—C2—N2161.3 (2)N8—Cu3—O6—C5177.64 (18)
N1—C1—C2—N219.3 (3)C7—N7—O7—Cu43.4 (3)
N3—C3—C4—N410.3 (4)Cu3—N7—O7—Cu4172.68 (13)
O4—C3—C4—N4169.3 (3)C7—N7—O7—Pr1167.14 (18)
O6—C5—C6—N6174.7 (2)Cu3—N7—O7—Pr18.9 (3)
N5—C5—C6—N67.8 (4)N9—Cu4—O7—N7178.33 (17)
O8—C7—C8—N8169.3 (2)O8—Cu4—O7—N73.86 (16)
N7—C7—C8—N811.7 (3)N10—Cu4—O7—N7120.8 (4)
O10—C9—C10—N10171.8 (3)N9—Cu4—O7—Pr118.46 (13)
N9—C9—C10—N107.5 (4)O8—Cu4—O7—Pr1167.07 (12)
O2—C1—N1—O10.3 (4)N10—Cu4—O7—Pr176.0 (4)
C2—C1—N1—O1179.1 (2)O1—Pr1—O7—N7139.97 (17)
O2—C1—N1—Cu5171.9 (2)O3—Pr1—O7—N717.8 (2)
C2—C1—N1—Cu58.7 (3)O9—Pr1—O7—N7178.7 (2)
O9—Cu5—N1—C1174.6 (2)O5—Pr1—O7—N72.34 (17)
O10—Cu5—N1—C1106.1 (3)O15—Pr1—O7—N776.05 (18)
N2—Cu5—N1—C12.8 (2)O11—Pr1—O7—N7107.66 (18)
O18—Cu5—N1—C191.2 (2)O12—Pr1—O7—N792.56 (19)
O9—Cu5—N1—O113.9 (2)S1—Pr1—O7—N7101.62 (18)
O10—Cu5—N1—O182.5 (4)O1—Pr1—O7—Cu459.07 (15)
N2—Cu5—N1—O1168.7 (2)O3—Pr1—O7—Cu4178.77 (10)
O18—Cu5—N1—O180.3 (2)O9—Pr1—O7—Cu420.38 (11)
C1—C2—N2—Cu520.4 (3)O5—Pr1—O7—Cu4158.61 (13)
N1—Cu5—N2—C213.27 (19)O15—Pr1—O7—Cu4123.00 (12)
O10—Cu5—N2—C2151.77 (18)O11—Pr1—O7—Cu453.29 (15)
O18—Cu5—N2—C2115.66 (19)O12—Pr1—O7—Cu468.40 (12)
O4—C3—N3—O31.9 (4)S1—Pr1—O7—Cu459.34 (12)
C4—C3—N3—O3177.7 (2)N7—C7—O8—Cu43.0 (3)
O4—C3—N3—Cu1167.8 (2)C8—C7—O8—Cu4175.9 (2)
C4—C3—N3—Cu111.8 (3)O7—Cu4—O8—C73.67 (18)
O1—Cu1—N3—C3173.6 (2)N10—Cu4—O8—C7171.66 (18)
N4—Cu1—N3—C37.3 (2)C9—N9—O9—Cu50.0 (3)
O1—Cu1—N3—O39.6 (2)Cu4—N9—O9—Cu5171.54 (13)
N4—Cu1—N3—O3171.3 (2)C9—N9—O9—Pr1175.25 (18)
C3—C4—N4—Cu14.5 (3)Cu4—N9—O9—Pr113.2 (3)
N3—Cu1—N4—C40.8 (2)N1—Cu5—O9—N9164.19 (17)
O2—Cu1—N4—C4178.7 (2)O10—Cu5—O9—N91.36 (16)
O6—C5—N5—O51.1 (4)O18—Cu5—O9—N993.49 (16)
C6—C5—N5—O5178.5 (2)N1—Cu5—O9—Pr120.58 (13)
O6—C5—N5—Cu2173.4 (2)O10—Cu5—O9—Pr1173.86 (13)
C6—C5—N5—Cu24.1 (3)O18—Cu5—O9—Pr181.74 (12)
O3—Cu2—N5—C5165.1 (2)O1—Pr1—O9—N9168.0 (2)
N6—Cu2—N5—C510.4 (2)O3—Pr1—O9—N9177.37 (16)
O19—Cu2—N5—C598.8 (3)O7—Pr1—O9—N917.74 (18)
O3—Cu2—N5—O58.6 (2)O5—Pr1—O9—N916.1 (2)
N6—Cu2—N5—O5175.9 (2)O15—Pr1—O9—N996.90 (19)
O19—Cu2—N5—O587.5 (2)O11—Pr1—O9—N9114.41 (18)
C5—C6—N6—Cu214.9 (3)O12—Pr1—O9—N959.09 (18)
N5—Cu2—N6—C613.69 (19)S1—Pr1—O9—N987.25 (18)
O4—Cu2—N6—C6161.52 (18)O1—Pr1—O9—Cu517.46 (11)
O19—Cu2—N6—C6105.2 (2)O3—Pr1—O9—Cu58.1 (2)
O8—C7—N7—O70.3 (4)O7—Pr1—O9—Cu5167.76 (14)
C8—C7—N7—O7179.2 (2)O5—Pr1—O9—Cu5169.36 (9)
O8—C7—N7—Cu3176.0 (2)O15—Pr1—O9—Cu588.60 (12)
C8—C7—N7—Cu32.8 (3)O11—Pr1—O9—Cu560.09 (12)
O5—Cu3—N7—C7160.3 (2)O12—Pr1—O9—Cu5115.41 (12)
N8—Cu3—N7—C711.7 (2)S1—Pr1—O9—Cu587.25 (11)
O5—Cu3—N7—O715.6 (2)N9—C9—O10—Cu53.4 (3)
N8—Cu3—N7—O7172.4 (2)C10—C9—O10—Cu5175.8 (2)
C7—C8—N8—Cu319.8 (3)N1—Cu5—O10—C966.8 (4)
N7—Cu3—N8—C817.16 (18)O9—Cu5—O10—C92.42 (18)
O6—Cu3—N8—C8157.97 (17)N2—Cu5—O10—C9173.12 (19)
O10—C9—N9—O92.4 (4)O18—Cu5—O10—C996.29 (19)
C10—C9—N9—O9176.9 (2)O1—Pr1—O11—S1147.73 (11)
O10—C9—N9—Cu4174.4 (2)O3—Pr1—O11—S1136.33 (11)
C10—C9—N9—Cu44.8 (3)O9—Pr1—O11—S177.19 (10)
O7—Cu4—N9—C9168.2 (2)O7—Pr1—O11—S112.76 (14)
N10—Cu4—N9—C90.6 (2)O5—Pr1—O11—S173.05 (11)
O7—Cu4—N9—O93.0 (2)O15—Pr1—O11—S1174.05 (9)
N10—Cu4—N9—O9171.8 (2)O12—Pr1—O11—S15.05 (8)
C9—C10—N10—Cu46.7 (3)O1—Pr1—O12—S129.31 (13)
N9—Cu4—N10—C103.7 (2)O3—Pr1—O12—S158.15 (11)
O7—Cu4—N10—C1061.9 (5)O9—Pr1—O12—S190.00 (10)
O8—Cu4—N10—C10177.10 (19)O7—Pr1—O12—S1160.88 (11)
C1—N1—O1—Cu111.2 (3)O5—Pr1—O12—S1125.82 (10)
Cu5—N1—O1—Cu1160.68 (13)O15—Pr1—O12—S1170.31 (12)
C1—N1—O1—Pr1175.63 (18)O11—Pr1—O12—S15.01 (8)
Cu5—N1—O1—Pr13.8 (3)Pr1—O11—S1—O14110.72 (12)
N3—Cu1—O1—N1165.11 (16)Pr1—O11—S1—O13124.90 (10)
O2—Cu1—O1—N112.84 (16)Pr1—O11—S1—O127.21 (12)
N3—Cu1—O1—Pr10.69 (13)Pr1—O12—S1—O14111.49 (11)
O2—Cu1—O1—Pr1177.26 (12)Pr1—O12—S1—O13125.75 (10)
O3—Pr1—O1—N1167.21 (19)Pr1—O12—S1—O117.19 (12)
O9—Pr1—O1—N17.18 (17)O1—Pr1—S1—O1462.79 (12)
O7—Pr1—O1—N145.6 (2)O3—Pr1—S1—O14137.87 (11)
O5—Pr1—O1—N1161.14 (16)O9—Pr1—S1—O146.57 (11)
O15—Pr1—O1—N1112.63 (19)O7—Pr1—S1—O1474.80 (11)
O11—Pr1—O1—N187.61 (18)O5—Pr1—S1—O14149.62 (11)
O12—Pr1—O1—N159.3 (2)O11—Pr1—S1—O1495.14 (15)
S1—Pr1—O1—N172.86 (18)O12—Pr1—S1—O1493.74 (14)
O3—Pr1—O1—Cu15.42 (11)O1—Pr1—S1—O13118.80 (12)
O9—Pr1—O1—Cu1168.97 (13)O3—Pr1—S1—O1343.73 (12)
O7—Pr1—O1—Cu1152.64 (10)O9—Pr1—S1—O13171.84 (12)
O5—Pr1—O1—Cu137.07 (17)O7—Pr1—S1—O13103.60 (12)
O15—Pr1—O1—Cu185.59 (12)O5—Pr1—S1—O1328.78 (12)
O11—Pr1—O1—Cu174.18 (12)O11—Pr1—S1—O1386.45 (15)
O12—Pr1—O1—Cu1102.53 (12)O12—Pr1—S1—O1384.66 (14)
S1—Pr1—O1—Cu188.93 (11)O1—Pr1—S1—O1132.35 (11)
N1—C1—O2—Cu110.2 (3)O3—Pr1—S1—O1142.72 (11)
C2—C1—O2—Cu1170.4 (2)O9—Pr1—S1—O11101.71 (11)
O1—Cu1—O2—C112.43 (17)O7—Pr1—S1—O11169.95 (11)
N4—Cu1—O2—C1166.52 (18)O5—Pr1—S1—O11115.23 (11)
C3—N3—O3—Cu25.7 (3)O12—Pr1—S1—O11171.11 (14)
Cu1—N3—O3—Cu2158.94 (14)O1—Pr1—S1—O12156.54 (10)
C3—N3—O3—Pr1178.97 (19)O3—Pr1—S1—O12128.39 (10)
Cu1—N3—O3—Pr116.4 (3)O9—Pr1—S1—O1287.18 (11)
N5—Cu2—O3—N3167.95 (18)O7—Pr1—S1—O1218.94 (11)
O4—Cu2—O3—N37.81 (17)O5—Pr1—S1—O1255.88 (11)
O19—Cu2—O3—N3100.7 (2)O11—Pr1—S1—O12171.11 (14)
N5—Cu2—O3—Pr16.94 (14)O27i—O26—S2—O28i123.3 (3)
O4—Cu2—O3—Pr1177.30 (14)O25i—O26—S2—O28i119.4 (3)
O19—Cu2—O3—Pr184.4 (2)O28i—O26—S2—O28180.0
O1—Pr1—O3—N311.36 (18)O27i—O26—S2—O2856.7 (3)
O9—Pr1—O3—N32.2 (3)O25i—O26—S2—O2860.6 (3)
O7—Pr1—O3—N3150.02 (16)O28i—O26—S2—O2756.7 (3)
O5—Pr1—O3—N3170.4 (2)O27i—O26—S2—O27180.002 (2)
O15—Pr1—O3—N389.91 (19)O25i—O26—S2—O2762.7 (3)
O11—Pr1—O3—N370.19 (18)O28i—O26—S2—O27i123.3 (3)
O12—Pr1—O3—N3112.87 (18)O25i—O26—S2—O27i117.3 (3)
S1—Pr1—O3—N389.14 (18)O28i—O26—S2—O25i119.4 (3)
O1—Pr1—O3—Cu2163.00 (15)O27i—O26—S2—O25i117.3 (3)
O9—Pr1—O3—Cu2172.19 (10)O28i—O26—S2—O2560.6 (3)
O7—Pr1—O3—Cu224.3 (2)O27i—O26—S2—O2562.7 (3)
O5—Pr1—O3—Cu24.01 (12)O25i—O26—S2—O25179.999 (1)
O15—Pr1—O3—Cu284.45 (13)O27i—O28—S2—O26i125.3 (3)
O11—Pr1—O3—Cu2115.44 (14)O25i—O28—S2—O26i121.9 (3)
O12—Pr1—O3—Cu272.76 (14)O26i—O28—S2—O26180.0
S1—Pr1—O3—Cu296.50 (13)O27i—O28—S2—O2654.7 (3)
N3—C3—O4—Cu28.3 (3)O25i—O28—S2—O2658.1 (3)
C4—C3—O4—Cu2171.3 (2)O26i—O28—S2—O2754.7 (3)
O3—Cu2—O4—C38.47 (18)O27i—O28—S2—O27179.999 (2)
N6—Cu2—O4—C3166.45 (18)O25i—O28—S2—O2767.2 (3)
O19—Cu2—O4—C3104.2 (2)O26i—O28—S2—O27i125.3 (3)
C5—N5—O5—Cu310.2 (3)O25i—O28—S2—O27i112.8 (3)
Cu2—N5—O5—Cu3163.71 (13)O26i—O28—S2—O25i121.9 (3)
C5—N5—O5—Pr1165.98 (18)O27i—O28—S2—O25i112.8 (3)
Cu2—N5—O5—Pr17.9 (3)O26i—O28—S2—O2558.1 (3)
N7—Cu3—O5—N5172.86 (16)O27i—O28—S2—O2567.2 (3)
O6—Cu3—O5—N511.45 (15)O25i—O28—S2—O25180.0
N7—Cu3—O5—Pr117.27 (12)O28i—O27—S2—O26i126.2 (3)
O6—Cu3—O5—Pr1167.04 (12)O26i—O27—S2—O26180.000 (2)
O1—Pr1—O5—N530.1 (2)O28i—O27—S2—O2653.8 (3)
O3—Pr1—O5—N52.09 (17)O26i—O27—S2—O28i126.2 (3)
O9—Pr1—O5—N5166.57 (16)O26i—O27—S2—O2853.8 (3)
O7—Pr1—O5—N5165.00 (19)O28i—O27—S2—O28180.000 (2)
O15—Pr1—O5—N578.19 (18)O26i—O27—S2—O25i120.4 (3)
O11—Pr1—O5—N568.74 (18)O28i—O27—S2—O25i113.4 (3)
O12—Pr1—O5—N5118.84 (18)O26i—O27—S2—O2559.6 (3)
S1—Pr1—O5—N595.89 (17)O28i—O27—S2—O2566.6 (3)
O1—Pr1—O5—Cu3122.02 (11)O28i—O25—S2—O26i123.8 (3)
O3—Pr1—O5—Cu3154.16 (13)O26i—O25—S2—O26180.000 (1)
O9—Pr1—O5—Cu314.50 (18)O28i—O25—S2—O2656.2 (3)
O7—Pr1—O5—Cu312.93 (10)O26i—O25—S2—O28i123.8 (3)
O15—Pr1—O5—Cu373.88 (11)O26i—O25—S2—O2856.2 (3)
O11—Pr1—O5—Cu3139.19 (10)O28i—O25—S2—O28180.0
O12—Pr1—O5—Cu389.09 (11)O26i—O25—S2—O2758.7 (3)
S1—Pr1—O5—Cu3112.04 (10)O28i—O25—S2—O2765.1 (3)
N5—C5—O6—Cu38.6 (3)O26i—O25—S2—O27i121.3 (3)
C6—C5—O6—Cu3168.7 (2)O28i—O25—S2—O27i114.9 (3)
O5—Cu3—O6—C510.85 (18)
Symmetry code: (i) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···O15ii0.922.032.929 (3)164
N2—H2B···O270.922.563.434 (5)159
N2—H2B···O28i0.922.072.855 (5)142
N4—H4B···O2iii0.922.263.124 (3)156
N4—H4A···O25iii0.921.982.769 (5)143
N4—H4A···O27iv0.922.183.041 (5)155
N6—H6A···O13iv0.922.173.082 (3)174
N6—H6B···O24v0.922.172.951 (4)142
N8—H8B···O12v0.922.032.942 (3)169
N8—H8A···O230.922.152.999 (3)153
N10—H10A···O20vi0.922.182.957 (3)142
N10—H10B···O22vii0.922.122.908 (3)144
O15—H15B···O160.84 (2)1.87 (2)2.706 (3)174 (4)
O15—H15A···O210.82 (2)1.85 (2)2.661 (3)169 (4)
O16—H16A···O17iv0.83 (2)1.94 (2)2.774 (3)178 (4)
O16—H16B···O220.83 (2)1.91 (2)2.720 (3)169 (4)
O17—H17B···O6v0.82 (2)1.91 (2)2.727 (3)178 (4)
O17—H17A···O120.81 (2)2.09 (2)2.874 (3)162 (4)
O18—H18B···O140.82 (2)1.91 (2)2.731 (3)176 (4)
O18—H18A···O26i0.82 (2)2.08 (2)2.859 (5)159 (4)
O18—H18A···O270.82 (2)1.88 (2)2.638 (5)153 (4)
O19—H19B···O24v0.85 (2)2.14 (7)2.878 (6)146 (11)
O19—H19A···O24viii0.84 (2)1.76 (5)2.547 (6)155 (11)
O20—H20B···O110.84 (2)2.13 (2)2.954 (3)169 (4)
O20—H20A···O250.81 (2)1.94 (2)2.723 (5)162 (4)
O20—H20A···O26i0.81 (2)2.17 (3)2.897 (5)150 (4)
O21—H21B···O10ii0.84 (2)1.88 (2)2.714 (3)173 (4)
O21—H21A···O18iv0.83 (2)1.94 (2)2.763 (3)173 (4)
O22—H22B···O230.84 (2)1.89 (2)2.694 (3)162 (4)
O22—H22A···O26ii0.84 (2)2.17 (2)2.982 (5)165 (4)
O22—H22A···O28ix0.84 (2)1.97 (3)2.728 (5)151 (4)
O23—H23A···O4vi0.82 (2)1.91 (2)2.725 (3)173 (4)
O23—H23B···O13ix0.82 (2)2.05 (2)2.843 (3)163 (4)
O24—H24B···O80.83 (2)1.97 (2)2.794 (3)173 (5)
O24—H24A···O11vi0.83 (2)2.19 (3)2.969 (3)156 (5)
Symmetry codes: (i) x, y, z+1; (ii) x+1, y+1, z+1; (iii) x+1, y, z+1; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y+1, z; (vii) x1, y, z; (viii) x, y1, z; (ix) x+1, y+1, z.
(II) hexaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)neodymium(III) heptaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)neodymium(III) sulfate hexahydrate top
Crystal data top
[Cu5Nd(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2OZ = 1
Mr = 2435.08F(000) = 1204
Triclinic, P1Dx = 2.345 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.655 (2) ÅCell parameters from 9941 reflections
b = 11.564 (2) Åθ = 2.4–31.1°
c = 16.278 (3) ŵ = 4.71 mm1
α = 99.697 (2)°T = 100 K
β = 91.304 (2)°Plate, blue
γ = 105.236 (2)°0.55 × 0.21 × 0.10 mm
V = 1724.2 (6) Å3
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
10271 independent reflections
Radiation source: fine-focus sealed tube9453 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
ω scansθmax = 31.4°, θmin = 1.9°
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
h = 1314
Tmin = 0.443, Tmax = 0.746k = 1616
30967 measured reflectionsl = 2222
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)] = 0.022Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.071H atoms treated by a mixture of independent and constrained refinement
S = 1.12 w = 1/[σ2(Fo2) + (0.0344P)2 + 1.7538P]
where P = (Fo2 + 2Fc2)/3
10271 reflections(Δ/σ)max = 0.001
562 parametersΔρmax = 1.19 e Å3
22 restraintsΔρmin = 1.25 e Å3
Crystal data top
[Cu5Nd(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2Oγ = 105.236 (2)°
Mr = 2435.08V = 1724.2 (6) Å3
Triclinic, P1Z = 1
a = 9.655 (2) ÅMo Kα radiation
b = 11.564 (2) ŵ = 4.71 mm1
c = 16.278 (3) ÅT = 100 K
α = 99.697 (2)°0.55 × 0.21 × 0.10 mm
β = 91.304 (2)°
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
10271 independent reflections
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
9453 reflections with I > 2σ(I)
Tmin = 0.443, Tmax = 0.746Rint = 0.029
30967 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02222 restraints
wR(F2) = 0.071H atoms treated by a mixture of independent and constrained refinement
S = 1.12Δρmax = 1.19 e Å3
10271 reflectionsΔρmin = 1.25 e Å3
562 parameters
Special details top

Experimental. The structure is isostructural with the Dy analogue (AVP65_10mz125_0m) and was solved by isomorphous replacement. The water molecule of O19 is disordered over two mutually exclusive positions across an inversion centre and was refined as half occupied. The non-coordinated sulfate anion is located on an inversion centre and the O atoms are disordered over two sets of positions with half occupancy.

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)
C10.4399 (2)0.26056 (19)0.50431 (13)0.0099 (4)
C20.3584 (3)0.2935 (2)0.57893 (14)0.0127 (4)
H2C0.31670.22000.60320.015*
H2D0.42500.35440.62220.015*
C30.6797 (2)0.04173 (19)0.24966 (14)0.0107 (4)
C40.6930 (3)0.0375 (2)0.31167 (15)0.0169 (4)
H4C0.63270.12140.29080.020*
H4D0.79420.04040.31770.020*
C50.7919 (2)0.3491 (2)0.03182 (13)0.0106 (4)
C60.8897 (3)0.2710 (2)0.00047 (15)0.0140 (4)
H6C0.88150.25490.06230.017*
H6D0.99080.31500.01850.017*
C70.5268 (2)0.7008 (2)0.12856 (14)0.0113 (4)
C80.6033 (2)0.7520 (2)0.05772 (14)0.0112 (4)
H8C0.53430.73660.00860.013*
H8D0.64420.84120.07450.013*
C90.2194 (2)0.5872 (2)0.38995 (14)0.0116 (4)
C100.1692 (3)0.6967 (2)0.38071 (15)0.0159 (4)
H10C0.06350.67210.36890.019*
H10D0.19230.75640.43370.019*
Cu10.57191 (3)0.15242 (2)0.389110 (17)0.01102 (6)
Cu20.71939 (3)0.16346 (3)0.124463 (18)0.01265 (6)
Cu30.68669 (3)0.53643 (2)0.079603 (16)0.00937 (5)
Cu40.35168 (3)0.65017 (2)0.248100 (17)0.00943 (5)
Cu50.28313 (3)0.40305 (2)0.444557 (16)0.01003 (5)
Nd10.482538 (11)0.356506 (10)0.242164 (7)0.00763 (3)
N10.4225 (2)0.31329 (18)0.44219 (12)0.0115 (3)
N20.2416 (2)0.34422 (18)0.55272 (12)0.0130 (4)
H2A0.23460.40780.59330.016*
H2B0.15520.28510.54640.016*
N30.6120 (2)0.12266 (17)0.27342 (12)0.0116 (3)
N40.6474 (2)0.00890 (19)0.39450 (13)0.0165 (4)
H4A0.72460.03090.43350.020*
H4B0.57710.05180.41100.020*
N50.7055 (2)0.30755 (17)0.08622 (12)0.0102 (3)
N60.8502 (2)0.15377 (18)0.03026 (12)0.0120 (3)
H6A0.93200.13660.04870.014*
H6B0.80430.09200.01270.014*
N70.5586 (2)0.60555 (17)0.14631 (12)0.0107 (3)
N80.7209 (2)0.69291 (18)0.03560 (12)0.0117 (3)
H8A0.80800.74470.05810.014*
H8B0.72430.67730.02150.014*
N90.2968 (2)0.55356 (17)0.33149 (12)0.0112 (3)
N100.2389 (2)0.75467 (18)0.31201 (13)0.0143 (4)
H10A0.29950.83010.33380.017*
H10B0.16970.76540.27650.017*
O10.49817 (17)0.28667 (15)0.37287 (10)0.0114 (3)
O20.51954 (18)0.18658 (15)0.50523 (10)0.0133 (3)
O30.60541 (19)0.19791 (16)0.21603 (10)0.0154 (3)
O40.73496 (18)0.02858 (15)0.17763 (10)0.0122 (3)
O50.61840 (17)0.38160 (14)0.11706 (10)0.0104 (3)
O60.80082 (18)0.45139 (15)0.00742 (10)0.0132 (3)
O70.48587 (17)0.55732 (15)0.21114 (10)0.0115 (3)
O80.43499 (17)0.75026 (14)0.16766 (10)0.0119 (3)
O90.34821 (18)0.45501 (15)0.34184 (10)0.0119 (3)
O100.18578 (18)0.53214 (15)0.45276 (10)0.0135 (3)
O110.28061 (18)0.16464 (15)0.21954 (10)0.0144 (3)
O120.26261 (17)0.31961 (15)0.14568 (10)0.0123 (3)
O130.13759 (19)0.10974 (15)0.08646 (10)0.0149 (3)
O140.05125 (19)0.21314 (18)0.20716 (11)0.0190 (4)
O150.73085 (18)0.46191 (16)0.30216 (11)0.0146 (3)
H15A0.766 (3)0.417 (3)0.327 (2)0.022*
H15B0.778 (3)0.489 (3)0.2653 (17)0.022*
O160.88709 (19)0.57953 (17)0.19038 (12)0.0181 (3)
H16A0.962 (3)0.560 (3)0.177 (2)0.027*
H16B0.910 (4)0.6518 (18)0.213 (2)0.027*
O170.14426 (19)0.52374 (16)0.15303 (10)0.0140 (3)
H17A0.160 (3)0.459 (2)0.158 (2)0.021*
H17B0.162 (4)0.533 (3)0.1052 (13)0.021*
O180.07403 (19)0.25395 (17)0.37793 (11)0.0168 (3)
H18A0.054 (4)0.190 (2)0.397 (2)0.025*
H18B0.068 (4)0.246 (3)0.3274 (11)0.025*
O190.5239 (5)0.0438 (5)0.0301 (3)0.0342 (11)0.50
H19A0.455 (7)0.010 (6)0.043 (5)0.051*0.50
H19B0.497 (13)0.013 (10)0.020 (3)0.051*0.50
O200.3082 (2)0.02329 (17)0.35133 (12)0.0187 (4)
H20A0.248 (3)0.027 (3)0.3853 (18)0.028*
H20B0.283 (4)0.055 (3)0.3139 (17)0.028*
O210.8261 (2)0.32873 (19)0.39707 (11)0.0217 (4)
H21A0.907 (2)0.318 (3)0.393 (2)0.033*
H21B0.822 (4)0.366 (3)0.4447 (14)0.033*
O220.9740 (2)0.8138 (2)0.27188 (13)0.0263 (4)
H22A0.975 (4)0.857 (3)0.3182 (15)0.039*
H22B0.974 (4)0.852 (3)0.2334 (18)0.039*
O230.93805 (19)0.90924 (16)0.13508 (11)0.0157 (3)
H23A0.874 (2)0.945 (3)0.145 (2)0.024*
H23B1.006 (2)0.958 (3)0.118 (2)0.024*
O240.3396 (3)0.9422 (2)0.12447 (13)0.0391 (6)
H24A0.332 (5)0.999 (3)0.160 (2)0.059*
H24B0.365 (5)0.891 (3)0.147 (2)0.059*
O250.1622 (4)0.0340 (4)0.4924 (2)0.0213 (8)0.50
O260.0313 (4)0.0171 (3)0.5820 (2)0.0189 (7)0.50
O270.0491 (4)0.1036 (3)0.4767 (2)0.0206 (7)0.50
O280.0617 (4)0.1099 (3)0.4361 (2)0.0203 (7)0.50
S10.17757 (6)0.19877 (5)0.16412 (3)0.01094 (10)
S20.00000.00000.50000.01276 (14)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0119 (9)0.0090 (9)0.0096 (9)0.0040 (7)0.0008 (7)0.0021 (7)
C20.0171 (10)0.0145 (10)0.0094 (9)0.0088 (8)0.0023 (8)0.0034 (8)
C30.0098 (9)0.0089 (9)0.0132 (10)0.0022 (7)0.0019 (7)0.0016 (7)
C40.0249 (12)0.0175 (11)0.0124 (10)0.0131 (9)0.0031 (8)0.0025 (8)
C50.0120 (9)0.0118 (9)0.0089 (9)0.0049 (8)0.0014 (7)0.0014 (7)
C60.0150 (10)0.0112 (10)0.0169 (10)0.0050 (8)0.0071 (8)0.0022 (8)
C70.0102 (9)0.0124 (10)0.0108 (9)0.0026 (8)0.0010 (7)0.0016 (7)
C80.0123 (10)0.0104 (9)0.0122 (9)0.0038 (8)0.0032 (7)0.0038 (7)
C90.0110 (9)0.0139 (10)0.0109 (9)0.0059 (8)0.0005 (7)0.0016 (8)
C100.0198 (11)0.0194 (11)0.0145 (10)0.0133 (9)0.0073 (8)0.0057 (8)
Cu10.01569 (13)0.01220 (12)0.00896 (12)0.00908 (10)0.00307 (9)0.00361 (9)
Cu20.01742 (13)0.01127 (12)0.01341 (13)0.00873 (10)0.00838 (10)0.00506 (10)
Cu30.01147 (12)0.00907 (12)0.00910 (12)0.00438 (9)0.00385 (9)0.00294 (9)
Cu40.01086 (12)0.00959 (12)0.01009 (12)0.00557 (9)0.00308 (9)0.00323 (9)
Cu50.01188 (12)0.01262 (12)0.00890 (12)0.00732 (10)0.00405 (9)0.00426 (9)
Nd10.00849 (5)0.00817 (5)0.00776 (5)0.00413 (4)0.00223 (4)0.00247 (4)
N10.0130 (8)0.0167 (9)0.0077 (8)0.0080 (7)0.0050 (6)0.0036 (7)
N20.0151 (9)0.0165 (9)0.0116 (8)0.0094 (7)0.0053 (7)0.0056 (7)
N30.0154 (9)0.0122 (8)0.0111 (8)0.0080 (7)0.0033 (7)0.0060 (7)
N40.0251 (10)0.0174 (9)0.0135 (9)0.0139 (8)0.0079 (8)0.0071 (7)
N50.0118 (8)0.0111 (8)0.0100 (8)0.0067 (7)0.0038 (6)0.0019 (6)
N60.0115 (8)0.0130 (8)0.0121 (8)0.0051 (7)0.0016 (6)0.0014 (7)
N70.0127 (9)0.0097 (8)0.0111 (8)0.0041 (7)0.0053 (6)0.0037 (6)
N80.0131 (9)0.0128 (8)0.0104 (8)0.0048 (7)0.0028 (6)0.0034 (7)
N90.0127 (8)0.0130 (8)0.0110 (8)0.0080 (7)0.0031 (6)0.0031 (7)
N100.0164 (9)0.0117 (9)0.0183 (9)0.0076 (7)0.0058 (7)0.0059 (7)
O10.0137 (7)0.0154 (7)0.0092 (7)0.0091 (6)0.0062 (6)0.0045 (6)
O20.0157 (8)0.0162 (8)0.0115 (7)0.0091 (6)0.0025 (6)0.0045 (6)
O30.0238 (9)0.0183 (8)0.0119 (7)0.0146 (7)0.0096 (6)0.0093 (6)
O40.0159 (8)0.0125 (7)0.0113 (7)0.0086 (6)0.0047 (6)0.0031 (6)
O50.0126 (7)0.0092 (7)0.0117 (7)0.0068 (6)0.0051 (5)0.0017 (5)
O60.0161 (8)0.0150 (8)0.0117 (7)0.0073 (6)0.0066 (6)0.0053 (6)
O70.0137 (7)0.0121 (7)0.0122 (7)0.0064 (6)0.0073 (6)0.0059 (6)
O80.0134 (7)0.0108 (7)0.0145 (7)0.0066 (6)0.0048 (6)0.0048 (6)
O90.0161 (8)0.0122 (7)0.0120 (7)0.0099 (6)0.0055 (6)0.0050 (6)
O100.0164 (8)0.0162 (8)0.0122 (7)0.0100 (6)0.0059 (6)0.0053 (6)
O110.0163 (8)0.0135 (8)0.0132 (8)0.0025 (6)0.0020 (6)0.0044 (6)
O120.0136 (7)0.0119 (7)0.0113 (7)0.0026 (6)0.0003 (6)0.0029 (6)
O130.0181 (8)0.0132 (8)0.0111 (7)0.0023 (6)0.0007 (6)0.0004 (6)
O140.0132 (8)0.0271 (9)0.0152 (8)0.0043 (7)0.0039 (6)0.0015 (7)
O150.0125 (8)0.0190 (8)0.0125 (8)0.0035 (6)0.0011 (6)0.0049 (6)
O160.0126 (8)0.0207 (9)0.0196 (9)0.0030 (7)0.0026 (6)0.0020 (7)
O170.0191 (8)0.0135 (8)0.0110 (7)0.0066 (6)0.0021 (6)0.0034 (6)
O180.0165 (8)0.0210 (9)0.0133 (8)0.0059 (7)0.0029 (6)0.0028 (7)
O190.030 (2)0.039 (3)0.022 (2)0.010 (2)0.0021 (17)0.0029 (19)
O200.0217 (9)0.0169 (8)0.0192 (9)0.0067 (7)0.0053 (7)0.0049 (7)
O210.0185 (9)0.0353 (11)0.0135 (8)0.0158 (8)0.0005 (7)0.0027 (7)
O220.0332 (11)0.0318 (11)0.0200 (9)0.0198 (9)0.0018 (8)0.0048 (8)
O230.0137 (8)0.0134 (8)0.0205 (8)0.0054 (6)0.0038 (6)0.0016 (6)
O240.0761 (17)0.0282 (11)0.0205 (10)0.0365 (12)0.0183 (11)0.0078 (8)
O250.0137 (16)0.034 (2)0.0200 (17)0.0070 (15)0.0018 (13)0.0135 (15)
O260.0237 (18)0.0185 (17)0.0138 (16)0.0036 (14)0.0048 (13)0.0041 (13)
O270.0235 (18)0.0162 (17)0.0253 (19)0.0090 (14)0.0035 (14)0.0063 (14)
O280.0282 (19)0.0103 (15)0.0170 (17)0.0018 (14)0.0001 (14)0.0016 (13)
S10.0107 (2)0.0124 (2)0.0092 (2)0.00217 (18)0.00075 (17)0.00213 (18)
S20.0124 (3)0.0107 (3)0.0147 (3)0.0036 (3)0.0024 (3)0.0010 (3)
Geometric parameters (Å, º) top
C1—O21.294 (3)Nd1—O122.5108 (17)
C1—N11.295 (3)Nd1—S13.1365 (7)
C1—C21.511 (3)N1—O11.393 (2)
C2—N21.486 (3)N2—H2A0.9200
C2—H2C0.9900N2—H2B0.9200
C2—H2D0.9900N3—O31.391 (2)
C3—N31.290 (3)N4—H4A0.9200
C3—O41.302 (3)N4—H4B0.9200
C3—C41.497 (3)N5—O51.395 (2)
C4—N41.485 (3)N6—H6A0.9200
C4—H4C0.9900N6—H6B0.9200
C4—H4D0.9900N7—O71.394 (2)
C5—O61.292 (3)N8—H8A0.9200
C5—N51.295 (3)N8—H8B0.9200
C5—C61.515 (3)N9—O91.390 (2)
C6—N61.482 (3)N10—H10A0.9200
C6—H6C0.9900N10—H10B0.9200
C6—H6D0.9900O11—S11.4983 (17)
C7—N71.293 (3)O12—S11.5055 (17)
C7—O81.299 (3)O13—S11.4620 (17)
C7—C81.505 (3)O14—S11.4534 (18)
C8—N81.493 (3)O15—H15A0.836 (18)
C8—H8C0.9900O15—H15B0.817 (18)
C8—H8D0.9900O16—H16A0.835 (18)
C9—N91.294 (3)O16—H16B0.825 (18)
C9—O101.297 (3)O17—H17A0.818 (18)
C9—C101.498 (3)O17—H17B0.819 (18)
C10—N101.484 (3)O18—H18A0.826 (18)
C10—H10C0.9900O18—H18B0.810 (18)
C10—H10D0.9900O19—H19A0.84 (2)
Cu1—O11.9229 (16)O19—H19B0.84 (2)
Cu1—N31.9234 (19)O20—H20A0.816 (18)
Cu1—O21.9702 (17)O20—H20B0.823 (18)
Cu1—N41.994 (2)O21—H21A0.821 (18)
Cu2—N51.9091 (19)O21—H21B0.829 (18)
Cu2—O31.9226 (16)O22—H22A0.832 (18)
Cu2—O41.9433 (16)O22—H22B0.824 (18)
Cu2—N62.0156 (19)O23—H23A0.833 (17)
Cu2—O192.369 (4)O23—H23B0.837 (17)
Cu3—N71.9072 (19)O24—H24A0.821 (18)
Cu3—O51.9437 (16)O24—H24B0.827 (18)
Cu3—O61.9497 (16)O25—S21.524 (4)
Cu3—N82.007 (2)O25—O26i1.679 (5)
Cu4—N91.898 (2)O25—O28i1.795 (6)
Cu4—O71.9346 (16)O26—S21.409 (4)
Cu4—O81.9417 (17)O26—O28i1.585 (5)
Cu4—N102.0118 (19)O26—O27i1.623 (5)
Cu5—N11.9008 (19)O26—O25i1.679 (5)
Cu5—O91.9337 (16)O27—S21.500 (4)
Cu5—O101.9509 (16)O27—O26i1.623 (5)
Cu5—N22.004 (2)O27—O28i1.739 (5)
Cu5—O182.3803 (19)O28—S21.477 (3)
Nd1—O12.4145 (16)O28—O26i1.585 (5)
Nd1—O32.4199 (16)O28—O27i1.739 (5)
Nd1—O92.4212 (16)O28—O25i1.795 (6)
Nd1—O72.4507 (16)S2—O26i1.409 (4)
Nd1—O52.4642 (16)S2—O28i1.477 (3)
Nd1—O152.4787 (18)S2—O27i1.500 (4)
Nd1—O112.5056 (17)S2—O25i1.524 (4)
O2—C1—N1124.8 (2)C3—N3—Cu1118.13 (15)
O2—C1—C2121.21 (19)O3—N3—Cu1125.89 (14)
N1—C1—C2113.97 (19)C4—N4—Cu1110.55 (14)
N2—C2—C1109.70 (18)C4—N4—H4A109.5
N2—C2—H2C109.7Cu1—N4—H4A109.5
C1—C2—H2C109.7C4—N4—H4B109.5
N2—C2—H2D109.7Cu1—N4—H4B109.5
C1—C2—H2D109.7H4A—N4—H4B108.1
H2C—C2—H2D108.2C5—N5—O5114.73 (18)
N3—C3—O4123.6 (2)C5—N5—Cu2119.04 (15)
N3—C3—C4115.3 (2)O5—N5—Cu2125.96 (14)
O4—C3—C4121.07 (19)C6—N6—Cu2110.10 (14)
N4—C4—C3111.42 (19)C6—N6—H6A109.6
N4—C4—H4C109.3Cu2—N6—H6A109.6
C3—C4—H4C109.3C6—N6—H6B109.6
N4—C4—H4D109.3Cu2—N6—H6B109.6
C3—C4—H4D109.3H6A—N6—H6B108.2
H4C—C4—H4D108.0C7—N7—O7115.15 (18)
O6—C5—N5124.1 (2)C7—N7—Cu3119.27 (16)
O6—C5—C6120.7 (2)O7—N7—Cu3125.43 (13)
N5—C5—C6115.15 (19)C8—N8—Cu3110.20 (14)
N6—C6—C5110.56 (18)C8—N8—H8A109.6
N6—C6—H6C109.5Cu3—N8—H8A109.6
C5—C6—H6C109.5C8—N8—H8B109.6
N6—C6—H6D109.5Cu3—N8—H8B109.6
C5—C6—H6D109.5H8A—N8—H8B108.1
H6C—C6—H6D108.1C9—N9—O9115.16 (18)
N7—C7—O8123.6 (2)C9—N9—Cu4119.56 (16)
N7—C7—C8115.33 (19)O9—N9—Cu4124.77 (14)
O8—C7—C8121.1 (2)C10—N10—Cu4110.43 (14)
N8—C8—C7109.35 (18)C10—N10—H10A109.6
N8—C8—H8C109.8Cu4—N10—H10A109.6
C7—C8—H8C109.8C10—N10—H10B109.6
N8—C8—H8D109.8Cu4—N10—H10B109.6
C7—C8—H8D109.8H10A—N10—H10B108.1
H8C—C8—H8D108.3N1—O1—Cu1107.11 (12)
N9—C9—O10123.9 (2)N1—O1—Nd1125.42 (12)
N9—C9—C10115.2 (2)Cu1—O1—Nd1125.46 (7)
O10—C9—C10120.98 (19)C1—O2—Cu1104.86 (13)
N10—C10—C9111.03 (18)N3—O3—Cu2109.54 (12)
N10—C10—H10C109.4N3—O3—Nd1121.88 (12)
C9—C10—H10C109.4Cu2—O3—Nd1128.35 (8)
N10—C10—H10D109.4C3—O4—Cu2107.60 (13)
C9—C10—H10D109.4N5—O5—Cu3107.98 (12)
H10C—C10—H10D108.0N5—O5—Nd1123.42 (12)
O1—Cu1—N391.32 (7)Cu3—O5—Nd1123.61 (7)
O1—Cu1—O285.39 (7)C5—O6—Cu3107.12 (14)
N3—Cu1—O2176.09 (7)N7—O7—Cu4108.59 (12)
O1—Cu1—N4174.71 (8)N7—O7—Nd1123.52 (12)
N3—Cu1—N483.53 (8)Cu4—O7—Nd1125.75 (7)
O2—Cu1—N499.71 (7)C7—O8—Cu4107.80 (14)
N5—Cu2—O390.14 (7)N9—O9—Cu5108.80 (12)
N5—Cu2—O4172.73 (7)N9—O9—Nd1125.20 (12)
O3—Cu2—O484.06 (7)Cu5—O9—Nd1125.86 (7)
N5—Cu2—N682.93 (8)C9—O10—Cu5107.46 (13)
O3—Cu2—N6171.69 (8)S1—O11—Nd1100.08 (8)
O4—Cu2—N6102.48 (7)S1—O12—Nd199.65 (8)
N5—Cu2—O1990.84 (15)Nd1—O15—H15A112 (2)
O3—Cu2—O1996.17 (14)Nd1—O15—H15B108 (2)
O4—Cu2—O1994.13 (14)H15A—O15—H15B115 (3)
N6—Cu2—O1988.53 (13)H16A—O16—H16B108 (3)
N7—Cu3—O591.82 (7)H17A—O17—H17B106 (3)
N7—Cu3—O6174.12 (8)Cu5—O18—H18A114 (2)
O5—Cu3—O684.25 (7)Cu5—O18—H18B114 (3)
N7—Cu3—N882.26 (8)H18A—O18—H18B115 (3)
O5—Cu3—N8170.01 (7)Cu2—O19—H19A125 (6)
O6—Cu3—N8100.99 (7)Cu2—O19—H19B146 (8)
N9—Cu4—O789.81 (7)H19A—O19—H19B87 (10)
N9—Cu4—O8172.08 (8)H20A—O20—H20B103 (4)
O7—Cu4—O884.65 (7)H21A—O21—H21B109 (4)
N9—Cu4—N1083.18 (8)H22A—O22—H22B112 (4)
O7—Cu4—N10166.70 (8)H23A—O23—H23B107 (2)
O8—Cu4—N10101.09 (8)H24A—O24—H24B110 (3)
N1—Cu5—O989.87 (7)S2—O25—O26i51.92 (17)
N1—Cu5—O10164.65 (8)S2—O25—O28i52.08 (17)
O9—Cu5—O1084.61 (7)O26i—O25—O28i87.9 (2)
N1—Cu5—N282.76 (8)S2—O26—O28i58.76 (19)
O9—Cu5—N2172.18 (7)S2—O26—O27i58.78 (19)
O10—Cu5—N2101.86 (7)O28i—O26—O27i97.7 (3)
N1—Cu5—O18102.71 (8)S2—O26—O25i58.36 (18)
O9—Cu5—O1894.05 (7)O28i—O26—O25i94.9 (3)
O10—Cu5—O1891.98 (7)O27i—O26—O25i93.4 (3)
N2—Cu5—O1890.15 (8)S2—O27—O26i53.47 (17)
O1—Nd1—O373.87 (5)S2—O27—O28i53.65 (17)
O1—Nd1—O971.18 (5)O26i—O27—O28i91.7 (3)
O3—Nd1—O9144.53 (5)S2—O28—O26i54.66 (17)
O1—Nd1—O7131.64 (5)S2—O28—O27i54.86 (17)
O3—Nd1—O7142.27 (5)O26i—O28—O27i93.1 (3)
O9—Nd1—O770.18 (5)S2—O28—O25i54.49 (17)
O1—Nd1—O5139.73 (5)O26i—O28—O25i90.6 (3)
O3—Nd1—O571.51 (5)O27i—O28—O25i85.7 (2)
O9—Nd1—O5143.01 (5)O14—S1—O13111.28 (11)
O7—Nd1—O572.86 (5)O14—S1—O11111.17 (11)
O1—Nd1—O1575.56 (6)O13—S1—O11110.87 (10)
O3—Nd1—O1576.95 (6)O14—S1—O12109.91 (11)
O9—Nd1—O1599.78 (6)O13—S1—O12109.81 (10)
O7—Nd1—O1583.48 (6)O11—S1—O12103.54 (10)
O5—Nd1—O1577.14 (6)O14—S1—Nd1118.92 (8)
O1—Nd1—O1178.28 (6)O13—S1—Nd1129.79 (7)
O3—Nd1—O1176.81 (6)O11—S1—Nd151.86 (7)
O9—Nd1—O1190.29 (6)O12—S1—Nd152.11 (6)
O7—Nd1—O11129.28 (6)O26i—S2—O26180.000 (1)
O5—Nd1—O11112.47 (5)O26i—S2—O28i113.4 (2)
O15—Nd1—O11147.06 (6)O26—S2—O28i66.6 (2)
O1—Nd1—O12127.66 (5)O26i—S2—O2866.6 (2)
O3—Nd1—O12113.81 (6)O26—S2—O28113.4 (2)
O9—Nd1—O1283.77 (6)O28i—S2—O28180.000 (1)
O7—Nd1—O1275.04 (5)O26i—S2—O2767.7 (2)
O5—Nd1—O1285.58 (6)O26—S2—O27112.3 (2)
O15—Nd1—O12155.66 (6)O28i—S2—O2771.5 (2)
O11—Nd1—O1256.12 (5)O28—S2—O27108.5 (2)
O1—Nd1—S1102.19 (4)O26i—S2—O27i112.3 (2)
O3—Nd1—S197.38 (5)O26—S2—O27i67.7 (2)
O9—Nd1—S184.31 (4)O28i—S2—O27i108.5 (2)
O7—Nd1—S1101.77 (4)O28—S2—O27i71.5 (2)
O5—Nd1—S1102.05 (4)O27—S2—O27i179.996 (1)
O15—Nd1—S1174.26 (4)O26i—S2—O2569.7 (2)
O11—Nd1—S128.05 (4)O26—S2—O25110.3 (2)
O12—Nd1—S128.24 (4)O28i—S2—O2573.4 (2)
C1—N1—O1115.49 (18)O28—S2—O25106.6 (2)
C1—N1—Cu5119.80 (15)O27—S2—O25105.3 (2)
O1—N1—Cu5124.25 (14)O27i—S2—O2574.7 (2)
C2—N2—Cu5110.04 (14)O26i—S2—O25i110.3 (2)
C2—N2—H2A109.7O26—S2—O25i69.7 (2)
Cu5—N2—H2A109.7O28i—S2—O25i106.6 (2)
C2—N2—H2B109.7O28—S2—O25i73.4 (2)
Cu5—N2—H2B109.7O27—S2—O25i74.7 (2)
H2A—N2—H2B108.2O27i—S2—O25i105.3 (2)
C3—N3—O3114.26 (18)O25—S2—O25i179.997 (1)
O2—C1—C2—N2161.4 (2)N8—Cu3—O6—C5177.66 (14)
N1—C1—C2—N219.0 (3)C7—N7—O7—Cu43.0 (2)
N3—C3—C4—N410.2 (3)Cu3—N7—O7—Cu4172.57 (11)
O4—C3—C4—N4169.0 (2)C7—N7—O7—Nd1167.20 (15)
O6—C5—C6—N6174.78 (19)Cu3—N7—O7—Nd18.3 (2)
N5—C5—C6—N67.4 (3)N9—Cu4—O7—N7178.10 (14)
N7—C7—C8—N811.1 (3)O8—Cu4—O7—N73.77 (13)
O8—C7—C8—N8169.34 (19)N10—Cu4—O7—N7120.1 (3)
N9—C9—C10—N108.7 (3)N9—Cu4—O7—Nd118.11 (10)
O10—C9—C10—N10171.3 (2)O8—Cu4—O7—Nd1167.56 (10)
O2—C1—N1—O10.6 (3)N10—Cu4—O7—Nd176.1 (4)
C2—C1—N1—O1178.90 (18)O1—Nd1—O7—N7139.78 (14)
O2—C1—N1—Cu5171.95 (17)O3—Nd1—O7—N717.0 (2)
C2—C1—N1—Cu58.5 (3)O9—Nd1—O7—N7178.60 (16)
O9—Cu5—N1—C1174.52 (19)O5—Nd1—O7—N72.79 (14)
O10—Cu5—N1—C1105.8 (3)O15—Nd1—O7—N775.72 (15)
N2—Cu5—N1—C12.85 (18)O11—Nd1—O7—N7108.14 (15)
O18—Cu5—N1—C191.35 (18)O12—Nd1—O7—N792.73 (15)
O9—Cu5—N1—O113.60 (17)S1—Nd1—O7—N7101.93 (14)
O10—Cu5—N1—O182.3 (3)O1—Nd1—O7—Cu458.72 (12)
N2—Cu5—N1—O1169.03 (18)O3—Nd1—O7—Cu4178.49 (8)
O18—Cu5—N1—O180.52 (17)O9—Nd1—O7—Cu419.91 (9)
C1—C2—N2—Cu520.3 (2)O5—Nd1—O7—Cu4158.70 (11)
N1—Cu5—N2—C213.28 (15)O15—Nd1—O7—Cu4122.79 (10)
O10—Cu5—N2—C2151.87 (15)O11—Nd1—O7—Cu453.36 (12)
O18—Cu5—N2—C2116.08 (15)O12—Nd1—O7—Cu468.76 (10)
O4—C3—N3—O31.4 (3)S1—Nd1—O7—Cu459.56 (10)
C4—C3—N3—O3177.82 (19)N7—C7—O8—Cu43.6 (3)
O4—C3—N3—Cu1167.41 (17)C8—C7—O8—Cu4175.93 (16)
C4—C3—N3—Cu111.9 (3)O7—Cu4—O8—C73.94 (14)
O1—Cu1—N3—C3173.77 (18)N10—Cu4—O8—C7171.82 (14)
N4—Cu1—N3—C37.47 (18)C9—N9—O9—Cu50.3 (2)
O1—Cu1—N3—O39.59 (18)Cu4—N9—O9—Cu5171.40 (11)
N4—Cu1—N3—O3171.64 (19)C9—N9—O9—Nd1175.64 (15)
C3—C4—N4—Cu14.2 (3)Cu4—N9—O9—Nd112.6 (2)
N3—Cu1—N4—C41.10 (17)N1—Cu5—O9—N9163.86 (14)
O2—Cu1—N4—C4178.89 (16)O10—Cu5—O9—N91.79 (13)
O6—C5—N5—O50.8 (3)O18—Cu5—O9—N993.40 (13)
C6—C5—N5—O5178.55 (18)N1—Cu5—O9—Nd120.20 (10)
O6—C5—N5—Cu2173.47 (17)O10—Cu5—O9—Nd1174.15 (10)
C6—C5—N5—Cu24.2 (3)O18—Cu5—O9—Nd182.54 (10)
O3—Cu2—N5—C5165.09 (18)O1—Nd1—O9—N9167.61 (17)
N6—Cu2—N5—C510.32 (17)O3—Nd1—O9—N9177.82 (14)
O19—Cu2—N5—C598.7 (2)O7—Nd1—O9—N917.27 (15)
O3—Cu2—N5—O58.52 (17)O5—Nd1—O9—N915.1 (2)
N6—Cu2—N5—O5176.08 (17)O15—Nd1—O9—N996.63 (16)
O19—Cu2—N5—O587.7 (2)O11—Nd1—O9—N9114.89 (16)
C5—C6—N6—Cu214.5 (2)O12—Nd1—O9—N959.04 (15)
N5—Cu2—N6—C613.41 (15)S1—Nd1—O9—N987.44 (15)
O4—Cu2—N6—C6161.66 (14)O1—Nd1—O9—Cu517.10 (9)
O19—Cu2—N6—C6104.4 (2)O3—Nd1—O9—Cu56.88 (17)
O8—C7—N7—O70.5 (3)O7—Nd1—O9—Cu5167.44 (11)
C8—C7—N7—O7179.09 (18)O5—Nd1—O9—Cu5169.64 (7)
O8—C7—N7—Cu3176.31 (16)O15—Nd1—O9—Cu588.07 (10)
C8—C7—N7—Cu33.3 (3)O11—Nd1—O9—Cu560.40 (10)
O5—Cu3—N7—C7160.13 (18)O12—Nd1—O9—Cu5116.25 (10)
N8—Cu3—N7—C711.79 (18)S1—Nd1—O9—Cu587.86 (9)
O5—Cu3—N7—O715.24 (17)N9—C9—O10—Cu53.9 (3)
N8—Cu3—N7—O7172.84 (18)C10—C9—O10—Cu5176.16 (18)
C7—C8—N8—Cu319.1 (2)N1—Cu5—O10—C966.5 (3)
N7—Cu3—N8—C816.81 (14)O9—Cu5—O10—C92.89 (15)
O6—Cu3—N8—C8158.22 (14)N2—Cu5—O10—C9172.66 (15)
O10—C9—N9—O92.5 (3)O18—Cu5—O10—C996.78 (15)
C10—C9—N9—O9177.49 (19)O1—Nd1—O11—S1147.98 (9)
O10—C9—N9—Cu4174.73 (17)O3—Nd1—O11—S1136.08 (9)
C10—C9—N9—Cu45.3 (3)O9—Nd1—O11—S177.27 (9)
O7—Cu4—N9—C9168.24 (18)O7—Nd1—O11—S112.99 (12)
N10—Cu4—N9—C90.43 (18)O5—Nd1—O11—S172.79 (9)
O7—Cu4—N9—O93.15 (17)O15—Nd1—O11—S1174.06 (8)
N10—Cu4—N9—O9171.83 (18)O12—Nd1—O11—S15.02 (7)
C9—C10—N10—Cu47.9 (2)O1—Nd1—O12—S129.18 (11)
N9—Cu4—N10—C104.43 (16)O3—Nd1—O12—S158.35 (9)
O7—Cu4—N10—C1063.1 (4)O9—Nd1—O12—S189.57 (8)
O8—Cu4—N10—C10177.68 (15)O7—Nd1—O12—S1160.67 (9)
C1—N1—O1—Cu111.4 (2)O5—Nd1—O12—S1125.90 (8)
Cu5—N1—O1—Cu1160.76 (11)O15—Nd1—O12—S1170.47 (10)
C1—N1—O1—Nd1175.94 (15)O11—Nd1—O12—S14.99 (7)
Cu5—N1—O1—Nd13.7 (2)Nd1—O11—S1—O14110.81 (10)
N3—Cu1—O1—N1164.84 (14)Nd1—O11—S1—O13124.85 (9)
O2—Cu1—O1—N113.05 (13)Nd1—O11—S1—O127.15 (10)
N3—Cu1—O1—Nd10.35 (10)Nd1—O12—S1—O14111.71 (9)
O2—Cu1—O1—Nd1177.54 (10)Nd1—O12—S1—O13125.56 (9)
O3—Nd1—O1—N1166.78 (17)Nd1—O12—S1—O117.13 (10)
O9—Nd1—O1—N17.07 (15)O1—Nd1—S1—O1463.12 (10)
O7—Nd1—O1—N145.60 (18)O3—Nd1—S1—O14138.13 (10)
O5—Nd1—O1—N1161.66 (14)O9—Nd1—S1—O146.20 (10)
O15—Nd1—O1—N1112.91 (16)O7—Nd1—S1—O1474.55 (10)
O11—Nd1—O1—N187.29 (16)O5—Nd1—S1—O14149.29 (10)
O12—Nd1—O1—N158.86 (17)O11—Nd1—S1—O1495.21 (13)
S1—Nd1—O1—N172.51 (16)O12—Nd1—S1—O1493.62 (12)
O3—Nd1—O1—Cu15.05 (9)O1—Nd1—S1—O13118.38 (10)
O9—Nd1—O1—Cu1168.80 (11)O3—Nd1—S1—O1343.37 (10)
O7—Nd1—O1—Cu1152.67 (8)O9—Nd1—S1—O13172.30 (10)
O5—Nd1—O1—Cu136.61 (14)O7—Nd1—S1—O13103.94 (10)
O15—Nd1—O1—Cu185.36 (10)O5—Nd1—S1—O1329.21 (10)
O11—Nd1—O1—Cu174.43 (10)O11—Nd1—S1—O1386.30 (13)
O12—Nd1—O1—Cu1102.87 (10)O12—Nd1—S1—O1384.88 (12)
S1—Nd1—O1—Cu189.22 (9)O1—Nd1—S1—O1132.09 (9)
N1—C1—O2—Cu110.2 (3)O3—Nd1—S1—O1142.93 (10)
C2—C1—O2—Cu1170.32 (17)O9—Nd1—S1—O11101.41 (9)
O1—Cu1—O2—C112.52 (14)O7—Nd1—S1—O11169.76 (9)
N4—Cu1—O2—C1166.04 (15)O5—Nd1—S1—O11115.51 (9)
C3—N3—O3—Cu25.9 (2)O12—Nd1—S1—O11171.18 (12)
Cu1—N3—O3—Cu2158.80 (11)O1—Nd1—S1—O12156.74 (9)
C3—N3—O3—Nd1179.10 (15)O3—Nd1—S1—O12128.25 (9)
Cu1—N3—O3—Nd116.2 (2)O9—Nd1—S1—O1287.42 (9)
N5—Cu2—O3—N3167.85 (15)O7—Nd1—S1—O1219.06 (9)
O4—Cu2—O3—N37.76 (14)O5—Nd1—S1—O1255.67 (9)
O19—Cu2—O3—N3101.30 (19)O11—Nd1—S1—O12171.18 (12)
N5—Cu2—O3—Nd16.73 (12)O27i—O26—S2—O28i123.4 (3)
O4—Cu2—O3—Nd1177.65 (12)O25i—O26—S2—O28i119.4 (3)
O19—Cu2—O3—Nd184.12 (17)O28i—O26—S2—O28180.0
O1—Nd1—O3—N311.11 (15)O27i—O26—S2—O2856.6 (3)
O9—Nd1—O3—N31.0 (2)O25i—O26—S2—O2860.6 (3)
O7—Nd1—O3—N3150.26 (14)O28i—O26—S2—O2756.6 (3)
O5—Nd1—O3—N3170.20 (17)O27i—O26—S2—O27179.999 (2)
O15—Nd1—O3—N389.61 (16)O25i—O26—S2—O2762.9 (3)
O11—Nd1—O3—N370.30 (16)O28i—O26—S2—O27i123.4 (3)
O12—Nd1—O3—N3113.47 (15)O25i—O26—S2—O27i117.1 (3)
S1—Nd1—O3—N389.51 (15)O28i—O26—S2—O2560.6 (3)
O1—Nd1—O3—Cu2162.88 (13)O27i—O26—S2—O2562.9 (3)
O9—Nd1—O3—Cu2172.95 (8)O25i—O26—S2—O25179.997 (1)
O7—Nd1—O3—Cu223.73 (17)O28i—O26—S2—O25i119.4 (3)
O5—Nd1—O3—Cu23.78 (10)O27i—O26—S2—O25i117.1 (3)
O15—Nd1—O3—Cu284.38 (11)O27i—O28—S2—O26i125.5 (3)
O11—Nd1—O3—Cu2115.72 (12)O25i—O28—S2—O26i121.5 (2)
O12—Nd1—O3—Cu272.54 (12)O26i—O28—S2—O26180.0
S1—Nd1—O3—Cu296.51 (11)O27i—O28—S2—O2654.5 (3)
N3—C3—O4—Cu27.8 (3)O25i—O28—S2—O2658.5 (2)
C4—C3—O4—Cu2171.43 (17)O26i—O28—S2—O2754.5 (3)
O3—Cu2—O4—C38.23 (15)O27i—O28—S2—O27180.003 (1)
N6—Cu2—O4—C3166.57 (14)O25i—O28—S2—O2767.0 (2)
O19—Cu2—O4—C3104.02 (19)O26i—O28—S2—O27i125.5 (3)
C5—N5—O5—Cu310.1 (2)O25i—O28—S2—O27i113.0 (2)
Cu2—N5—O5—Cu3163.74 (11)O26i—O28—S2—O2558.5 (2)
C5—N5—O5—Nd1165.80 (14)O27i—O28—S2—O2567.0 (2)
Cu2—N5—O5—Nd18.0 (2)O25i—O28—S2—O25180.0
N7—Cu3—O5—N5172.95 (13)O26i—O28—S2—O25i121.5 (2)
O6—Cu3—O5—N511.45 (13)O27i—O28—S2—O25i113.0 (2)
N7—Cu3—O5—Nd117.30 (10)O28i—O27—S2—O26i126.2 (2)
O6—Cu3—O5—Nd1167.09 (10)O26i—O27—S2—O26180.000 (2)
O1—Nd1—O5—N529.75 (18)O28i—O27—S2—O2653.8 (2)
O3—Nd1—O5—N52.27 (14)O26i—O27—S2—O28i126.2 (2)
O9—Nd1—O5—N5167.28 (13)O26i—O27—S2—O2853.8 (2)
O7—Nd1—O5—N5165.11 (15)O28i—O27—S2—O28180.000 (1)
O15—Nd1—O5—N578.06 (15)O26i—O27—S2—O2560.0 (2)
O11—Nd1—O5—N568.77 (15)O28i—O27—S2—O2566.2 (2)
O12—Nd1—O5—N5119.19 (15)O26i—O27—S2—O25i120.0 (2)
S1—Nd1—O5—N596.12 (14)O28i—O27—S2—O25i113.8 (2)
O1—Nd1—O5—Cu3122.22 (9)O28i—O25—S2—O26i123.5 (2)
O3—Nd1—O5—Cu3154.24 (10)O26i—O25—S2—O26180.000 (1)
O9—Nd1—O5—Cu315.31 (15)O28i—O25—S2—O2656.5 (2)
O7—Nd1—O5—Cu313.14 (8)O26i—O25—S2—O28i123.5 (2)
O15—Nd1—O5—Cu373.91 (9)O26i—O25—S2—O2856.5 (2)
O11—Nd1—O5—Cu3139.26 (8)O28i—O25—S2—O28180.0
O12—Nd1—O5—Cu388.84 (9)O26i—O25—S2—O2758.7 (2)
S1—Nd1—O5—Cu3111.91 (8)O28i—O25—S2—O2764.8 (2)
N5—C5—O6—Cu38.9 (3)O26i—O25—S2—O27i121.3 (2)
C6—C5—O6—Cu3168.74 (17)O28i—O25—S2—O27i115.2 (2)
O5—Cu3—O6—C510.94 (14)
Symmetry code: (i) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···O15ii0.922.032.924 (3)163
N2—H2B···O270.922.553.425 (4)159
N2—H2B···O28i0.922.062.846 (4)143
N4—H4B···O2iii0.922.273.134 (3)155
N4—H4A···O25iii0.921.972.766 (4)143
N4—H4A···O27iv0.922.183.036 (5)155
N6—H6A···O13iv0.922.183.095 (3)175
N6—H6B···O24v0.922.182.952 (3)141
N8—H8B···O12v0.922.032.940 (3)168
N8—H8A···O230.922.153.000 (3)153
N10—H10A···O20vi0.922.182.954 (3)141
N10—H10B···O22vii0.922.112.904 (3)144
O15—H15B···O160.82 (2)1.90 (2)2.705 (3)170 (3)
O15—H15A···O210.84 (2)1.84 (2)2.662 (3)169 (3)
O16—H16A···O17iv0.84 (2)1.95 (2)2.780 (3)176 (4)
O16—H16B···O220.83 (2)1.89 (2)2.711 (3)175 (4)
O17—H17B···O6v0.82 (2)1.91 (2)2.724 (2)178 (4)
O17—H17A···O120.82 (2)2.09 (2)2.867 (2)159 (3)
O18—H18B···O140.81 (2)1.93 (2)2.734 (3)175 (4)
O18—H18A···O26i0.83 (2)2.04 (2)2.850 (4)166 (3)
O18—H18A···O270.83 (2)1.91 (3)2.638 (4)146 (3)
O19—H19B···O24v0.84 (2)2.37 (11)2.876 (5)119 (10)
O19—H19A···O24viii0.84 (2)1.82 (5)2.557 (5)146 (9)
O20—H20B···O110.82 (2)2.16 (2)2.954 (3)163 (3)
O20—H20A···O250.82 (2)1.95 (2)2.724 (4)159 (4)
O20—H20A···O26i0.82 (2)2.15 (2)2.896 (4)152 (3)
O21—H21B···O10ii0.83 (2)1.89 (2)2.713 (3)173 (4)
O21—H21A···O18iv0.82 (2)1.95 (2)2.758 (3)167 (4)
O22—H22B···O230.82 (2)1.89 (2)2.700 (3)167 (4)
O22—H22A···O26ii0.83 (2)2.18 (2)2.977 (4)160 (4)
O22—H22A···O28ix0.83 (2)1.95 (2)2.729 (4)155 (4)
O23—H23A···O4vi0.83 (2)1.89 (2)2.719 (2)175 (3)
O23—H23B···O13ix0.84 (2)2.02 (2)2.838 (2)164 (3)
O24—H24B···O80.83 (2)2.00 (2)2.800 (3)164 (4)
O24—H24A···O11vi0.82 (2)2.18 (2)2.967 (3)162 (4)
Symmetry codes: (i) x, y, z+1; (ii) x+1, y+1, z+1; (iii) x+1, y, z+1; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y+1, z; (vii) x1, y, z; (viii) x, y1, z; (ix) x+1, y+1, z.
(III) hexaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)samarium(III) heptaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)samarium(III) sulfate hexahydrate top
Crystal data top
[Cu5Sm(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2OZ = 1
Mr = 2447.30F(000) = 1208
Triclinic, P1Dx = 2.363 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.6359 (15) ÅCell parameters from 4014 reflections
b = 11.5787 (18) Åθ = 2.4–31.1°
c = 16.249 (3) ŵ = 4.92 mm1
α = 99.676 (2)°T = 100 K
β = 91.446 (2)°Plate, blue
γ = 105.230 (2)°0.43 × 0.41 × 0.10 mm
V = 1719.8 (5) Å3
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
9817 independent reflections
Radiation source: fine-focus sealed tube8537 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.040
ω scansθmax = 31.2°, θmin = 1.3°
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
h = 1313
Tmin = 0.369, Tmax = 0.746k = 1616
18813 measured reflectionsl = 2323
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)] = 0.051Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.137H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0749P)2 + 8.9348P]
where P = (Fo2 + 2Fc2)/3
9817 reflections(Δ/σ)max < 0.001
562 parametersΔρmax = 5.55 e Å3
20 restraintsΔρmin = 2.56 e Å3
Crystal data top
[Cu5Sm(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2Oγ = 105.230 (2)°
Mr = 2447.30V = 1719.8 (5) Å3
Triclinic, P1Z = 1
a = 9.6359 (15) ÅMo Kα radiation
b = 11.5787 (18) ŵ = 4.92 mm1
c = 16.249 (3) ÅT = 100 K
α = 99.676 (2)°0.43 × 0.41 × 0.10 mm
β = 91.446 (2)°
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
9817 independent reflections
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
8537 reflections with I > 2σ(I)
Tmin = 0.369, Tmax = 0.746Rint = 0.040
18813 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.05120 restraints
wR(F2) = 0.137H atoms treated by a mixture of independent and constrained refinement
S = 1.02Δρmax = 5.55 e Å3
9817 reflectionsΔρmin = 2.56 e Å3
562 parameters
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*/UeqOcc. (<1)
C10.4415 (5)0.2618 (4)0.5046 (3)0.0129 (8)
C20.3601 (6)0.2942 (5)0.5788 (3)0.0179 (9)
H2C0.31960.22100.60340.022*
H2D0.42650.35580.62190.022*
C30.6792 (5)0.0417 (5)0.2495 (3)0.0162 (9)
C40.6925 (6)0.0377 (5)0.3116 (3)0.0197 (10)
H4C0.63170.12150.29070.024*
H4D0.79380.04090.31770.024*
C50.7914 (5)0.3492 (5)0.0318 (3)0.0159 (9)
C60.8880 (6)0.2714 (5)0.0007 (3)0.0175 (9)
H6C0.87900.25530.06260.021*
H6D0.98960.31550.01790.021*
C70.5266 (5)0.6998 (5)0.1294 (3)0.0160 (9)
C80.6029 (5)0.7526 (5)0.0584 (3)0.0155 (9)
H8C0.53350.73820.00930.019*
H8D0.64450.84150.07580.019*
C90.2179 (5)0.5851 (4)0.3898 (3)0.0146 (8)
C100.1668 (6)0.6942 (5)0.3805 (3)0.0188 (10)
H10C0.06110.66900.36730.023*
H10D0.18810.75330.43380.023*
Cu10.57274 (7)0.15305 (6)0.38919 (4)0.01568 (13)
Cu20.71845 (7)0.16353 (6)0.12444 (4)0.01716 (13)
Cu30.68647 (6)0.53627 (6)0.08005 (4)0.01410 (12)
Cu40.35081 (6)0.64891 (6)0.24812 (4)0.01380 (12)
Cu50.28185 (6)0.40134 (6)0.44390 (4)0.01467 (12)
Sm10.48306 (2)0.35679 (2)0.242486 (14)0.01241 (7)
N10.4233 (5)0.3136 (4)0.4418 (3)0.0151 (8)
N20.2416 (5)0.3434 (4)0.5525 (3)0.0188 (8)
H2A0.23400.40690.59300.023*
H2B0.15550.28370.54640.023*
N30.6112 (5)0.1222 (4)0.2732 (3)0.0161 (8)
N40.6473 (5)0.0088 (4)0.3944 (3)0.0208 (9)
H4A0.72470.03030.43350.025*
H4B0.57650.05160.41080.025*
N50.7048 (4)0.3074 (4)0.0862 (3)0.0155 (8)
N60.8493 (5)0.1533 (4)0.0303 (3)0.0161 (8)
H6A0.93170.13670.04890.019*
H6B0.80350.09140.01260.019*
N70.5584 (5)0.6051 (4)0.1470 (3)0.0160 (8)
N80.7203 (5)0.6924 (4)0.0357 (3)0.0168 (8)
H8A0.80790.74390.05780.020*
H8B0.72270.67650.02150.020*
N90.2951 (5)0.5508 (4)0.3308 (3)0.0152 (8)
N100.2392 (5)0.7530 (4)0.3125 (3)0.0178 (8)
H10A0.30070.82760.33530.021*
H10B0.17110.76550.27690.021*
O10.4985 (4)0.2862 (3)0.3721 (2)0.0152 (6)
O20.5218 (4)0.1884 (3)0.5057 (2)0.0173 (7)
O30.6048 (4)0.1990 (3)0.2163 (2)0.0175 (7)
O40.7339 (4)0.0283 (3)0.1773 (2)0.0170 (7)
O50.6180 (4)0.3818 (3)0.1180 (2)0.0150 (6)
O60.7998 (4)0.4510 (3)0.0075 (2)0.0167 (7)
O70.4865 (4)0.5565 (3)0.2115 (2)0.0165 (7)
O80.4335 (4)0.7498 (3)0.1680 (2)0.0164 (7)
O90.3466 (4)0.4526 (3)0.3407 (2)0.0159 (7)
O100.1836 (4)0.5298 (3)0.4523 (2)0.0175 (7)
O110.2831 (4)0.1664 (3)0.2207 (2)0.0173 (7)
O120.2657 (4)0.3210 (3)0.1462 (2)0.0169 (7)
O130.1405 (4)0.1112 (4)0.0867 (2)0.0194 (7)
O140.0530 (4)0.2154 (4)0.2067 (2)0.0227 (8)
O150.7280 (4)0.4612 (4)0.3020 (2)0.0177 (7)
H15A0.761 (8)0.410 (5)0.321 (4)0.027*
H15B0.774 (7)0.496 (6)0.266 (4)0.027*
O160.8868 (4)0.5789 (4)0.1908 (3)0.0223 (8)
H16A0.960 (5)0.557 (7)0.178 (5)0.034*
H16B0.907 (8)0.653 (2)0.211 (5)0.034*
O170.1434 (4)0.5233 (4)0.1526 (2)0.0195 (7)
H17A0.152 (8)0.455 (3)0.158 (5)0.029*
H17B0.162 (8)0.539 (7)0.105 (2)0.029*
O180.0723 (4)0.2525 (4)0.3771 (2)0.0216 (8)
H18A0.058 (8)0.188 (4)0.396 (5)0.032*
H18B0.067 (8)0.248 (7)0.3253 (14)0.032*
O190.5235 (11)0.0426 (13)0.0296 (6)0.041 (3)0.50
H19A0.453 (14)0.008 (18)0.054 (12)0.061*0.50
H19B0.51 (3)0.03 (2)0.023 (2)0.061*0.50
O200.3090 (4)0.0237 (4)0.3515 (3)0.0233 (8)
H20A0.244 (6)0.029 (7)0.384 (4)0.035*
H20B0.293 (9)0.063 (6)0.316 (4)0.035*
O210.8257 (4)0.3302 (4)0.3969 (2)0.0240 (8)
H21A0.904 (5)0.312 (7)0.395 (5)0.036*
H21B0.834 (9)0.370 (7)0.446 (2)0.036*
O220.9740 (5)0.8143 (4)0.2715 (3)0.0288 (9)
H22A0.986 (9)0.854 (7)0.320 (2)0.043*
H22B0.980 (9)0.857 (7)0.234 (4)0.043*
O230.9397 (4)0.9105 (4)0.1346 (2)0.0201 (7)
H23A0.884 (7)0.952 (6)0.153 (5)0.030*
H23B1.005 (6)0.965 (5)0.118 (5)0.030*
O240.3398 (7)0.9428 (5)0.1252 (3)0.0427 (14)
H24A0.354 (11)1.010 (5)0.157 (5)0.064*
H24B0.362 (11)0.890 (7)0.147 (6)0.064*
O250.1628 (8)0.0368 (9)0.4930 (5)0.0271 (18)0.50
O260.0308 (9)0.0156 (8)0.5823 (4)0.0225 (16)0.50
O270.0509 (9)0.1042 (7)0.4770 (5)0.0221 (15)0.50
O280.0618 (9)0.1097 (7)0.4357 (5)0.0243 (16)0.50
S10.17983 (13)0.20032 (11)0.16443 (7)0.0151 (2)
S20.00000.00000.50000.0170 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.018 (2)0.0064 (19)0.013 (2)0.0015 (16)0.0050 (15)0.0011 (15)
C20.025 (2)0.020 (2)0.013 (2)0.0106 (19)0.0070 (17)0.0071 (17)
C30.019 (2)0.018 (2)0.014 (2)0.0079 (18)0.0045 (16)0.0054 (17)
C40.032 (3)0.018 (2)0.017 (2)0.016 (2)0.0079 (19)0.0092 (18)
C50.017 (2)0.018 (2)0.013 (2)0.0054 (18)0.0027 (16)0.0032 (17)
C60.023 (2)0.013 (2)0.018 (2)0.0059 (18)0.0097 (17)0.0046 (17)
C70.017 (2)0.016 (2)0.016 (2)0.0058 (18)0.0046 (16)0.0033 (17)
C80.020 (2)0.017 (2)0.013 (2)0.0081 (18)0.0087 (16)0.0060 (16)
C90.018 (2)0.013 (2)0.015 (2)0.0070 (17)0.0047 (16)0.0035 (16)
C100.025 (2)0.021 (3)0.018 (2)0.017 (2)0.0112 (18)0.0082 (18)
Cu10.0225 (3)0.0163 (3)0.0127 (3)0.0105 (2)0.0067 (2)0.0058 (2)
Cu20.0250 (3)0.0148 (3)0.0166 (3)0.0103 (2)0.0116 (2)0.0072 (2)
Cu30.0191 (3)0.0139 (3)0.0120 (3)0.0067 (2)0.0074 (2)0.0054 (2)
Cu40.0185 (3)0.0131 (3)0.0130 (3)0.0074 (2)0.0067 (2)0.0056 (2)
Cu50.0193 (3)0.0165 (3)0.0121 (3)0.0086 (2)0.0073 (2)0.0064 (2)
Sm10.01607 (12)0.01252 (13)0.01103 (12)0.00598 (9)0.00550 (8)0.00473 (8)
N10.0210 (19)0.015 (2)0.0125 (18)0.0073 (15)0.0070 (14)0.0054 (14)
N20.023 (2)0.023 (2)0.0145 (19)0.0095 (17)0.0079 (15)0.0083 (16)
N30.024 (2)0.017 (2)0.0122 (17)0.0111 (16)0.0081 (15)0.0075 (15)
N40.027 (2)0.022 (2)0.019 (2)0.0131 (18)0.0110 (17)0.0090 (17)
N50.0176 (18)0.019 (2)0.0129 (18)0.0094 (16)0.0060 (14)0.0024 (15)
N60.0196 (19)0.016 (2)0.0158 (18)0.0082 (16)0.0057 (14)0.0047 (15)
N70.0187 (19)0.018 (2)0.0134 (18)0.0055 (16)0.0066 (14)0.0069 (15)
N80.0206 (19)0.016 (2)0.0164 (19)0.0075 (16)0.0082 (15)0.0049 (15)
N90.0209 (19)0.015 (2)0.0140 (18)0.0098 (16)0.0060 (14)0.0055 (14)
N100.022 (2)0.013 (2)0.022 (2)0.0074 (16)0.0096 (16)0.0048 (15)
O10.0196 (16)0.0177 (17)0.0121 (15)0.0088 (13)0.0084 (12)0.0064 (12)
O20.0226 (17)0.0206 (19)0.0123 (15)0.0105 (14)0.0053 (12)0.0046 (13)
O30.0295 (18)0.0149 (17)0.0157 (16)0.0144 (15)0.0131 (14)0.0092 (13)
O40.0223 (17)0.0166 (18)0.0158 (16)0.0099 (14)0.0081 (13)0.0046 (13)
O50.0182 (15)0.0152 (17)0.0152 (15)0.0092 (13)0.0095 (12)0.0043 (12)
O60.0239 (17)0.0159 (17)0.0147 (16)0.0096 (14)0.0096 (13)0.0070 (13)
O70.0197 (16)0.0135 (17)0.0196 (17)0.0054 (13)0.0093 (13)0.0096 (13)
O80.0200 (16)0.0147 (17)0.0180 (16)0.0078 (13)0.0080 (13)0.0067 (13)
O90.0225 (17)0.0145 (17)0.0160 (16)0.0103 (14)0.0071 (13)0.0082 (13)
O100.0244 (17)0.0201 (19)0.0141 (16)0.0122 (14)0.0090 (13)0.0083 (13)
O110.0227 (17)0.0131 (17)0.0164 (16)0.0038 (13)0.0013 (13)0.0056 (13)
O120.0199 (16)0.0173 (18)0.0151 (16)0.0046 (14)0.0036 (12)0.0072 (13)
O130.0239 (18)0.0201 (19)0.0139 (16)0.0051 (14)0.0036 (13)0.0032 (13)
O140.0211 (17)0.032 (2)0.0166 (17)0.0081 (16)0.0064 (13)0.0047 (15)
O150.0193 (16)0.0215 (19)0.0153 (16)0.0074 (14)0.0057 (13)0.0080 (13)
O160.0203 (17)0.026 (2)0.0218 (19)0.0069 (16)0.0072 (14)0.0067 (15)
O170.0264 (18)0.022 (2)0.0142 (16)0.0102 (15)0.0058 (13)0.0070 (14)
O180.0255 (18)0.024 (2)0.0173 (17)0.0080 (16)0.0082 (14)0.0051 (15)
O190.039 (5)0.053 (7)0.021 (4)0.004 (5)0.008 (4)0.005 (4)
O200.0275 (19)0.025 (2)0.0211 (19)0.0098 (16)0.0107 (15)0.0086 (15)
O210.0238 (18)0.034 (2)0.0164 (17)0.0147 (17)0.0023 (14)0.0006 (15)
O220.039 (2)0.030 (2)0.023 (2)0.019 (2)0.0021 (17)0.0065 (17)
O230.0228 (18)0.0145 (18)0.0252 (19)0.0070 (14)0.0088 (14)0.0059 (14)
O240.079 (4)0.032 (3)0.024 (2)0.035 (3)0.016 (2)0.0049 (19)
O250.018 (3)0.045 (5)0.021 (4)0.007 (3)0.006 (3)0.016 (4)
O260.033 (4)0.026 (4)0.012 (3)0.006 (3)0.010 (3)0.011 (3)
O270.032 (4)0.010 (3)0.027 (4)0.007 (3)0.003 (3)0.008 (3)
O280.030 (4)0.016 (4)0.021 (4)0.003 (3)0.001 (3)0.000 (3)
S10.0182 (5)0.0155 (6)0.0124 (5)0.0043 (4)0.0041 (4)0.0046 (4)
S20.0202 (8)0.0152 (8)0.0166 (8)0.0063 (6)0.0021 (6)0.0037 (6)
Geometric parameters (Å, º) top
C1—O21.293 (6)Sm1—O112.484 (4)
C1—N11.298 (6)Sm1—S13.1125 (13)
C1—C21.503 (6)N1—O11.396 (5)
C2—N21.486 (7)N2—H2A0.9200
C2—H2C0.9900N2—H2B0.9200
C2—H2D0.9900N3—O31.397 (5)
C3—N31.288 (6)N4—H4A0.9200
C3—O41.301 (6)N4—H4B0.9200
C3—C41.499 (7)N5—O51.399 (5)
C4—N41.482 (6)N6—H6A0.9200
C4—H4C0.9900N6—H6B0.9200
C4—H4D0.9900N7—O71.387 (5)
C5—O61.288 (6)N8—H8A0.9200
C5—N51.297 (6)N8—H8B0.9200
C5—C61.504 (7)N9—O91.386 (5)
C6—N61.495 (6)N10—H10A0.9200
C6—H6C0.9900N10—H10B0.9200
C6—H6D0.9900O11—S11.504 (4)
C7—N71.287 (6)O12—S11.506 (4)
C7—O81.308 (6)O13—S11.461 (4)
C7—C81.513 (7)O14—S11.453 (4)
C8—N81.500 (6)O15—H15A0.84 (2)
C8—H8C0.9900O15—H15B0.84 (2)
C8—H8D0.9900O16—H16A0.83 (2)
C9—O101.295 (6)O16—H16B0.84 (2)
C9—N91.301 (6)O17—H17A0.84 (2)
C9—C101.500 (7)O17—H17B0.84 (2)
C10—N101.487 (6)O18—H18A0.84 (2)
C10—H10C0.9900O18—H18B0.83 (2)
C10—H10D0.9900O19—H19A0.84 (2)
Cu1—O11.918 (4)O19—H19B0.84 (2)
Cu1—N31.923 (4)O20—H20A0.83 (2)
Cu1—O21.972 (3)O20—H20B0.83 (2)
Cu1—N41.998 (5)O21—H21A0.83 (2)
Cu2—N51.907 (4)O21—H21B0.84 (2)
Cu2—O31.926 (3)O22—H22A0.84 (2)
Cu2—O41.944 (4)O22—H22B0.84 (2)
Cu2—N62.015 (4)O23—H23A0.84 (2)
Cu2—O192.369 (11)O23—H23B0.85 (2)
Cu3—N71.907 (4)O24—H24A0.83 (2)
Cu3—O51.946 (4)O24—H24B0.83 (2)
Cu3—O61.948 (3)O25—S21.526 (8)
Cu3—N82.008 (4)O25—O26i1.684 (11)
Cu4—N91.900 (4)O25—O28i1.778 (12)
Cu4—O71.942 (4)O26—S21.409 (7)
Cu4—O81.942 (4)O26—O28i1.570 (11)
Cu4—N102.005 (4)O26—O27i1.653 (11)
Cu5—N11.900 (4)O26—O25i1.684 (11)
Cu5—O91.935 (3)O27—S21.513 (7)
Cu5—O101.951 (4)O27—O26i1.653 (11)
Cu5—N22.004 (4)O27—O28i1.746 (11)
Cu5—O182.378 (4)O28—S21.478 (8)
Sm1—O12.398 (3)O28—O26i1.570 (11)
Sm1—O92.405 (3)O28—O27i1.746 (11)
Sm1—O32.405 (3)O28—O25i1.778 (12)
Sm1—O72.440 (4)S2—O26i1.409 (7)
Sm1—O152.441 (4)S2—O28i1.478 (8)
Sm1—O52.450 (3)S2—O27i1.513 (7)
Sm1—O122.484 (4)S2—O25i1.526 (8)
O2—C1—N1124.6 (4)C3—N3—Cu1118.2 (3)
O2—C1—C2121.2 (4)O3—N3—Cu1125.0 (3)
N1—C1—C2114.2 (4)C4—N4—Cu1110.7 (3)
N2—C2—C1110.0 (4)C4—N4—H4A109.5
N2—C2—H2C109.7Cu1—N4—H4A109.5
C1—C2—H2C109.7C4—N4—H4B109.5
N2—C2—H2D109.7Cu1—N4—H4B109.5
C1—C2—H2D109.7H4A—N4—H4B108.1
H2C—C2—H2D108.2C5—N5—O5114.9 (4)
N3—C3—O4123.6 (4)C5—N5—Cu2119.2 (3)
N3—C3—C4115.3 (4)O5—N5—Cu2125.6 (3)
O4—C3—C4121.0 (4)C6—N6—Cu2109.6 (3)
N4—C4—C3111.3 (4)C6—N6—H6A109.8
N4—C4—H4C109.4Cu2—N6—H6A109.8
C3—C4—H4C109.4C6—N6—H6B109.8
N4—C4—H4D109.4Cu2—N6—H6B109.8
C3—C4—H4D109.4H6A—N6—H6B108.2
H4C—C4—H4D108.0C7—N7—O7115.4 (4)
O6—C5—N5124.1 (5)C7—N7—Cu3119.2 (3)
O6—C5—C6120.8 (4)O7—N7—Cu3125.2 (3)
N5—C5—C6115.1 (4)C8—N8—Cu3110.5 (3)
N6—C6—C5110.9 (4)C8—N8—H8A109.6
N6—C6—H6C109.5Cu3—N8—H8A109.6
C5—C6—H6C109.5C8—N8—H8B109.6
N6—C6—H6D109.5Cu3—N8—H8B109.6
C5—C6—H6D109.5H8A—N8—H8B108.1
H6C—C6—H6D108.0C9—N9—O9115.5 (4)
N7—C7—O8124.2 (4)C9—N9—Cu4119.1 (3)
N7—C7—C8115.9 (4)O9—N9—Cu4124.8 (3)
O8—C7—C8119.9 (4)C10—N10—Cu4110.8 (3)
N8—C8—C7108.7 (4)C10—N10—H10A109.5
N8—C8—H8C110.0Cu4—N10—H10A109.5
C7—C8—H8C110.0C10—N10—H10B109.5
N8—C8—H8D110.0Cu4—N10—H10B109.5
C7—C8—H8D110.0H10A—N10—H10B108.1
H8C—C8—H8D108.3N1—O1—Cu1107.0 (3)
O10—C9—N9123.8 (4)N1—O1—Sm1125.2 (3)
O10—C9—C10120.8 (4)Cu1—O1—Sm1126.08 (16)
N9—C9—C10115.4 (4)C1—O2—Cu1104.9 (3)
N10—C10—C9110.5 (4)N3—O3—Cu2108.8 (3)
N10—C10—H10C109.6N3—O3—Sm1122.4 (3)
C9—C10—H10C109.6Cu2—O3—Sm1128.64 (16)
N10—C10—H10D109.6C3—O4—Cu2107.4 (3)
C9—C10—H10D109.6N5—O5—Cu3107.7 (3)
H10C—C10—H10D108.1N5—O5—Sm1123.8 (3)
O1—Cu1—N391.07 (16)Cu3—O5—Sm1123.84 (16)
O1—Cu1—O285.58 (15)C5—O6—Cu3107.3 (3)
N3—Cu1—O2176.05 (17)N7—O7—Cu4108.2 (3)
O1—Cu1—N4174.17 (17)N7—O7—Sm1124.0 (3)
N3—Cu1—N483.37 (18)Cu4—O7—Sm1125.61 (16)
O2—Cu1—N499.91 (17)C7—O8—Cu4106.9 (3)
N5—Cu2—O389.88 (16)N9—O9—Cu5108.3 (3)
N5—Cu2—O4172.93 (16)N9—O9—Sm1125.5 (3)
O3—Cu2—O484.47 (14)Cu5—O9—Sm1126.12 (16)
N5—Cu2—N683.09 (17)C9—O10—Cu5107.1 (3)
O3—Cu2—N6171.50 (17)S1—O11—Sm199.69 (18)
O4—Cu2—N6102.17 (16)S1—O12—Sm199.63 (17)
N5—Cu2—O1991.3 (4)Sm1—O15—H15A107 (5)
O3—Cu2—O1996.7 (3)Sm1—O15—H15B109 (5)
O4—Cu2—O1993.6 (4)H15A—O15—H15B117 (7)
N6—Cu2—O1988.3 (3)H16A—O16—H16B112 (8)
N7—Cu3—O591.55 (16)H17A—O17—H17B112 (7)
N7—Cu3—O6173.90 (18)Cu5—O18—H18A112 (5)
O5—Cu3—O684.36 (14)Cu5—O18—H18B112 (6)
N7—Cu3—N882.38 (17)H18A—O18—H18B118 (8)
O5—Cu3—N8169.90 (16)Cu2—O19—H19A113 (10)
O6—Cu3—N8101.00 (16)Cu2—O19—H19B134 (10)
N9—Cu4—O789.57 (16)H19A—O19—H19B114 (10)
N9—Cu4—O8172.51 (17)H20A—O20—H20B102 (8)
O7—Cu4—O885.02 (15)H21A—O21—H21B101 (8)
N9—Cu4—N1083.33 (18)H22A—O22—H22B114 (8)
O7—Cu4—N10166.05 (18)H23A—O23—H23B100 (7)
O8—Cu4—N10100.84 (16)H24A—O24—H24B114 (10)
N1—Cu5—O989.44 (16)S2—O25—O26i51.8 (3)
N1—Cu5—O10164.17 (18)S2—O25—O28i52.5 (4)
O9—Cu5—O1085.00 (14)O26i—O25—O28i88.8 (5)
N1—Cu5—N282.98 (17)S2—O26—O28i59.2 (4)
O9—Cu5—N2171.98 (17)S2—O26—O27i58.6 (4)
O10—Cu5—N2101.62 (17)O28i—O26—O27i97.8 (6)
N1—Cu5—O18103.36 (17)S2—O26—O25i58.4 (4)
O9—Cu5—O1893.89 (15)O28i—O26—O25i96.2 (6)
O10—Cu5—O1891.82 (16)O27i—O26—O25i92.4 (6)
N2—Cu5—O1890.46 (17)S2—O27—O26i52.6 (4)
O1—Sm1—O971.55 (11)S2—O27—O28i53.3 (4)
O1—Sm1—O373.69 (11)O26i—O27—O28i90.9 (5)
O9—Sm1—O3144.57 (11)S2—O28—O26i55.0 (4)
O1—Sm1—O7132.01 (12)S2—O28—O27i55.2 (4)
O9—Sm1—O770.48 (11)O26i—O28—O27i93.2 (5)
O3—Sm1—O7142.27 (12)S2—O28—O25i55.0 (4)
O1—Sm1—O1575.82 (12)O26i—O28—O25i91.7 (6)
O9—Sm1—O15100.38 (13)O27i—O28—O25i86.2 (5)
O3—Sm1—O1577.32 (13)O14—S1—O13111.4 (2)
O7—Sm1—O1583.28 (13)O14—S1—O11111.5 (2)
O1—Sm1—O5139.67 (11)O13—S1—O11110.8 (2)
O9—Sm1—O5143.20 (12)O14—S1—O12109.7 (2)
O3—Sm1—O571.53 (11)O13—S1—O12109.9 (2)
O7—Sm1—O572.78 (11)O11—S1—O12103.3 (2)
O15—Sm1—O577.20 (12)O14—S1—Sm1119.05 (17)
O1—Sm1—O12127.83 (12)O13—S1—Sm1129.55 (16)
O9—Sm1—O1283.29 (12)O11—S1—Sm151.87 (14)
O3—Sm1—O12113.65 (13)O12—S1—Sm151.88 (14)
O7—Sm1—O1274.84 (12)O26i—S2—O26180.000 (2)
O15—Sm1—O12155.24 (12)O26i—S2—O28i114.2 (5)
O5—Sm1—O1285.26 (12)O26—S2—O28i65.8 (5)
O1—Sm1—O1177.62 (12)O26i—S2—O2865.8 (5)
O9—Sm1—O1189.57 (12)O26—S2—O28114.2 (5)
O3—Sm1—O1176.47 (13)O28i—S2—O28180.000 (1)
O7—Sm1—O11129.64 (12)O26i—S2—O27i111.2 (5)
O15—Sm1—O11146.87 (12)O26—S2—O27i68.8 (5)
O5—Sm1—O11112.68 (12)O28i—S2—O27i108.6 (5)
O12—Sm1—O1156.76 (12)O28—S2—O27i71.4 (5)
O1—Sm1—S1102.02 (9)O26i—S2—O2768.8 (5)
O9—Sm1—S183.62 (9)O26—S2—O27111.2 (5)
O3—Sm1—S197.17 (10)O28i—S2—O2771.4 (5)
O7—Sm1—S1101.79 (9)O28—S2—O27108.6 (5)
O15—Sm1—S1174.43 (9)O27i—S2—O27180.0 (5)
O5—Sm1—S1101.95 (9)O26i—S2—O25i110.1 (5)
O12—Sm1—S128.50 (9)O26—S2—O25i69.9 (5)
O11—Sm1—S128.44 (8)O28i—S2—O25i107.4 (5)
C1—N1—O1115.6 (4)O28—S2—O25i72.6 (5)
C1—N1—Cu5119.4 (3)O27i—S2—O25i104.8 (5)
O1—N1—Cu5124.5 (3)O27—S2—O25i75.2 (5)
C2—N2—Cu5109.7 (3)O26i—S2—O2569.9 (5)
C2—N2—H2A109.7O26—S2—O25110.1 (5)
Cu5—N2—H2A109.7O28i—S2—O2572.6 (5)
C2—N2—H2B109.7O28—S2—O25107.4 (5)
Cu5—N2—H2B109.7O27i—S2—O2575.2 (5)
H2A—N2—H2B108.2O27—S2—O25104.8 (5)
C3—N3—O3114.8 (4)O25i—S2—O25180.000 (1)
O2—C1—C2—N2160.9 (4)O5—Cu3—O6—C510.9 (3)
N1—C1—C2—N219.1 (6)N8—Cu3—O6—C5177.7 (3)
N3—C3—C4—N410.6 (7)C7—N7—O7—Cu43.3 (5)
O4—C3—C4—N4169.2 (5)Cu3—N7—O7—Cu4172.2 (2)
O6—C5—C6—N6174.9 (4)C7—N7—O7—Sm1167.2 (3)
N5—C5—C6—N66.9 (6)Cu3—N7—O7—Sm18.3 (5)
N7—C7—C8—N810.5 (6)N9—Cu4—O7—N7178.7 (3)
O8—C7—C8—N8170.4 (4)O8—Cu4—O7—N73.9 (3)
O10—C9—C10—N10170.7 (5)N10—Cu4—O7—N7119.5 (7)
N9—C9—C10—N1010.3 (7)N9—Cu4—O7—Sm117.7 (2)
O2—C1—N1—O10.5 (7)O8—Cu4—O7—Sm1167.5 (2)
C2—C1—N1—O1179.4 (4)N10—Cu4—O7—Sm176.9 (7)
O2—C1—N1—Cu5171.5 (4)O1—Sm1—O7—N7139.9 (3)
C2—C1—N1—Cu58.6 (6)O9—Sm1—O7—N7179.4 (4)
O9—Cu5—N1—C1174.5 (4)O3—Sm1—O7—N716.8 (4)
O10—Cu5—N1—C1105.2 (6)O15—Sm1—O7—N775.9 (3)
N2—Cu5—N1—C12.8 (4)O5—Sm1—O7—N72.8 (3)
O18—Cu5—N1—C191.6 (4)O12—Sm1—O7—N792.4 (3)
O9—Cu5—N1—O114.3 (4)O11—Sm1—O7—N7108.3 (3)
O10—Cu5—N1—O183.6 (7)S1—Sm1—O7—N7101.8 (3)
N2—Cu5—N1—O1168.4 (4)O1—Sm1—O7—Cu459.0 (3)
O18—Cu5—N1—O179.6 (4)O9—Sm1—O7—Cu419.5 (2)
C1—C2—N2—Cu520.3 (5)O3—Sm1—O7—Cu4177.87 (18)
N1—Cu5—N2—C213.2 (4)O15—Sm1—O7—Cu4123.0 (2)
O10—Cu5—N2—C2151.4 (3)O5—Sm1—O7—Cu4158.3 (2)
O18—Cu5—N2—C2116.6 (4)O12—Sm1—O7—Cu468.7 (2)
O4—C3—N3—O32.4 (7)O11—Sm1—O7—Cu452.8 (3)
C4—C3—N3—O3177.4 (4)S1—Sm1—O7—Cu459.3 (2)
O4—C3—N3—Cu1167.2 (4)N7—C7—O8—Cu43.2 (6)
C4—C3—N3—Cu112.6 (6)C8—C7—O8—Cu4175.9 (4)
O1—Cu1—N3—C3173.6 (4)O7—Cu4—O8—C73.8 (3)
N4—Cu1—N3—C38.2 (4)N10—Cu4—O8—C7171.0 (3)
O1—Cu1—N3—O310.5 (4)C9—N9—O9—Cu50.3 (5)
N4—Cu1—N3—O3171.3 (4)Cu4—N9—O9—Cu5170.6 (2)
C3—C4—N4—Cu14.0 (6)C9—N9—O9—Sm1176.9 (3)
N3—Cu1—N4—C41.5 (4)Cu4—N9—O9—Sm112.2 (5)
O2—Cu1—N4—C4179.3 (4)N1—Cu5—O9—N9163.1 (3)
O6—C5—N5—O50.1 (7)O10—Cu5—O9—N92.1 (3)
C6—C5—N5—O5178.2 (4)O18—Cu5—O9—N993.6 (3)
O6—C5—N5—Cu2173.6 (4)N1—Cu5—O9—Sm119.8 (2)
C6—C5—N5—Cu24.6 (6)O10—Cu5—O9—Sm1175.1 (2)
O3—Cu2—N5—C5164.8 (4)O18—Cu5—O9—Sm183.6 (2)
N6—Cu2—N5—C510.4 (4)O1—Sm1—O9—N9167.0 (4)
O19—Cu2—N5—C598.5 (5)O3—Sm1—O9—N9178.5 (3)
O3—Cu2—N5—O58.1 (4)O7—Sm1—O9—N916.9 (3)
N6—Cu2—N5—O5176.7 (4)O15—Sm1—O9—N995.9 (4)
O19—Cu2—N5—O588.6 (4)O5—Sm1—O9—N913.4 (5)
C5—C6—N6—Cu213.9 (5)O12—Sm1—O9—N959.4 (3)
N5—Cu2—N6—C613.0 (3)O11—Sm1—O9—N9115.9 (4)
O4—Cu2—N6—C6162.2 (3)S1—Sm1—O9—N988.0 (3)
O19—Cu2—N6—C6104.5 (5)O1—Sm1—O9—Cu516.3 (2)
O8—C7—N7—O70.0 (7)O3—Sm1—O9—Cu54.7 (4)
C8—C7—N7—O7179.2 (4)O7—Sm1—O9—Cu5166.4 (3)
O8—C7—N7—Cu3175.7 (4)O15—Sm1—O9—Cu587.4 (2)
C8—C7—N7—Cu33.4 (6)O5—Sm1—O9—Cu5169.88 (17)
O5—Cu3—N7—C7160.3 (4)O12—Sm1—O9—Cu5117.4 (2)
N8—Cu3—N7—C711.6 (4)O11—Sm1—O9—Cu560.8 (2)
O5—Cu3—N7—O715.0 (4)S1—Sm1—O9—Cu588.7 (2)
N8—Cu3—N7—O7173.1 (4)N9—C9—O10—Cu54.7 (6)
C7—C8—N8—Cu318.3 (5)C10—C9—O10—Cu5176.4 (4)
N7—Cu3—N8—C816.4 (3)N1—Cu5—O10—C966.4 (7)
O5—Cu3—N8—C837.1 (11)O9—Cu5—O10—C93.5 (3)
O6—Cu3—N8—C8158.5 (3)N2—Cu5—O10—C9171.9 (3)
O10—C9—N9—O93.2 (7)O18—Cu5—O10—C997.2 (3)
C10—C9—N9—O9177.9 (4)O1—Sm1—O11—S1148.5 (2)
O10—C9—N9—Cu4174.6 (4)O9—Sm1—O11—S177.33 (18)
C10—C9—N9—Cu46.4 (6)O3—Sm1—O11—S1135.5 (2)
O7—Cu4—N9—C9167.3 (4)O7—Sm1—O11—S113.4 (3)
N10—Cu4—N9—C90.7 (4)O15—Sm1—O11—S1174.12 (17)
O7—Cu4—N9—O93.2 (4)O5—Sm1—O11—S172.5 (2)
N10—Cu4—N9—O9171.2 (4)O12—Sm1—O11—S14.92 (15)
C9—C10—N10—Cu49.3 (5)O1—Sm1—O12—S128.6 (2)
N9—Cu4—N10—C105.2 (4)O9—Sm1—O12—S188.99 (18)
O7—Cu4—N10—C1065.0 (8)O3—Sm1—O12—S158.6 (2)
O8—Cu4—N10—C10178.9 (3)O7—Sm1—O12—S1160.5 (2)
C1—N1—O1—Cu111.4 (5)O15—Sm1—O12—S1170.8 (2)
Cu5—N1—O1—Cu1160.1 (2)O5—Sm1—O12—S1126.05 (19)
C1—N1—O1—Sm1177.0 (3)O11—Sm1—O12—S14.91 (15)
Cu5—N1—O1—Sm15.4 (5)Sm1—O11—S1—O14110.7 (2)
N3—Cu1—O1—N1164.8 (3)Sm1—O11—S1—O13124.59 (19)
O2—Cu1—O1—N113.1 (3)Sm1—O11—S1—O127.0 (2)
N3—Cu1—O1—Sm10.5 (2)Sm1—O12—S1—O14112.0 (2)
O2—Cu1—O1—Sm1178.4 (2)Sm1—O12—S1—O13125.25 (19)
O9—Sm1—O1—N15.7 (3)Sm1—O12—S1—O117.0 (2)
O3—Sm1—O1—N1167.3 (4)O1—Sm1—S1—O1464.1 (2)
O7—Sm1—O1—N145.0 (4)O9—Sm1—S1—O145.4 (2)
O15—Sm1—O1—N1112.0 (4)O3—Sm1—S1—O14138.9 (2)
O5—Sm1—O1—N1161.4 (3)O7—Sm1—S1—O1473.9 (2)
O12—Sm1—O1—N159.7 (4)O5—Sm1—S1—O14148.5 (2)
O11—Sm1—O1—N188.0 (3)O12—Sm1—S1—O1493.1 (3)
S1—Sm1—O1—N173.3 (3)O11—Sm1—S1—O1495.6 (3)
O9—Sm1—O1—Cu1168.5 (2)O1—Sm1—S1—O13117.8 (2)
O3—Sm1—O1—Cu14.5 (2)O9—Sm1—S1—O13172.6 (2)
O7—Sm1—O1—Cu1152.25 (18)O3—Sm1—S1—O1343.1 (2)
O15—Sm1—O1—Cu185.2 (2)O7—Sm1—S1—O13104.1 (2)
O5—Sm1—O1—Cu135.8 (3)O5—Sm1—S1—O1329.5 (2)
O12—Sm1—O1—Cu1103.0 (2)O12—Sm1—S1—O1384.9 (3)
O11—Sm1—O1—Cu174.8 (2)O11—Sm1—S1—O1386.4 (3)
S1—Sm1—O1—Cu189.5 (2)O1—Sm1—S1—O1131.4 (2)
N1—C1—O2—Cu110.3 (6)O9—Sm1—S1—O11101.0 (2)
C2—C1—O2—Cu1169.7 (4)O3—Sm1—S1—O1143.3 (2)
O1—Cu1—O2—C112.7 (3)O7—Sm1—S1—O11169.5 (2)
N4—Cu1—O2—C1165.4 (3)O5—Sm1—S1—O11115.9 (2)
C3—N3—O3—Cu25.1 (5)O12—Sm1—S1—O11171.3 (3)
Cu1—N3—O3—Cu2158.5 (3)O1—Sm1—S1—O12157.2 (2)
C3—N3—O3—Sm1179.3 (3)O9—Sm1—S1—O1287.7 (2)
Cu1—N3—O3—Sm117.0 (5)O3—Sm1—S1—O12128.0 (2)
N5—Cu2—O3—N3168.4 (3)O7—Sm1—S1—O1219.2 (2)
O4—Cu2—O3—N37.3 (3)O5—Sm1—S1—O1255.4 (2)
O19—Cu2—O3—N3100.3 (4)O11—Sm1—S1—O12171.3 (3)
N5—Cu2—O3—Sm16.8 (3)O25i—O26—S2—O26i165 (100)
O4—Cu2—O3—Sm1177.5 (3)O27i—O26—S2—O28i123.3 (6)
O19—Cu2—O3—Sm184.5 (4)O25i—O26—S2—O28i120.9 (6)
O1—Sm1—O3—N311.4 (3)O28i—O26—S2—O28180.000 (1)
O9—Sm1—O3—N30.1 (5)O27i—O26—S2—O2856.7 (6)
O7—Sm1—O3—N3150.9 (3)O25i—O26—S2—O2859.1 (6)
O15—Sm1—O3—N390.1 (4)O28i—O26—S2—O27i123.3 (6)
O5—Sm1—O3—N3170.6 (4)O25i—O26—S2—O27i115.8 (6)
O12—Sm1—O3—N3113.4 (3)O28i—O26—S2—O2756.7 (6)
O11—Sm1—O3—N369.5 (3)O27i—O26—S2—O27180.000 (4)
S1—Sm1—O3—N389.1 (3)O25i—O26—S2—O2764.2 (6)
O1—Sm1—O3—Cu2163.2 (3)O28i—O26—S2—O25i120.9 (6)
O9—Sm1—O3—Cu2174.67 (18)O27i—O26—S2—O25i115.8 (6)
O7—Sm1—O3—Cu223.7 (4)O28i—O26—S2—O2559.1 (6)
O15—Sm1—O3—Cu284.5 (2)O27i—O26—S2—O2564.2 (6)
O5—Sm1—O3—Cu24.0 (2)O25i—O26—S2—O25180.000 (3)
O12—Sm1—O3—Cu272.0 (3)O27i—O28—S2—O26i124.7 (5)
O11—Sm1—O3—Cu2115.9 (3)O25i—O28—S2—O26i122.4 (5)
S1—Sm1—O3—Cu296.3 (2)O26i—O28—S2—O26180.0
N3—C3—O4—Cu28.3 (6)O27i—O28—S2—O2655.3 (5)
C4—C3—O4—Cu2171.5 (4)O25i—O28—S2—O2657.6 (5)
O3—Cu2—O4—C38.3 (3)O26i—O28—S2—O27i124.7 (5)
N6—Cu2—O4—C3166.3 (3)O25i—O28—S2—O27i112.9 (5)
O19—Cu2—O4—C3104.7 (4)O26i—O28—S2—O2755.3 (5)
C5—N5—O5—Cu39.4 (5)O27i—O28—S2—O27180.001 (2)
Cu2—N5—O5—Cu3163.8 (2)O25i—O28—S2—O2767.1 (5)
C5—N5—O5—Sm1165.8 (3)O26i—O28—S2—O25i122.4 (5)
Cu2—N5—O5—Sm17.4 (5)O27i—O28—S2—O25i112.9 (5)
N7—Cu3—O5—N5173.5 (3)O26i—O28—S2—O2557.6 (5)
O6—Cu3—O5—N511.0 (3)O27i—O28—S2—O2567.1 (5)
N8—Cu3—O5—N5133.7 (9)O25i—O28—S2—O25180.000 (1)
N7—Cu3—O5—Sm117.2 (2)O28i—O27—S2—O26i126.4 (5)
O6—Cu3—O5—Sm1167.4 (2)O26i—O27—S2—O26180.000 (4)
N8—Cu3—O5—Sm170.0 (10)O28i—O27—S2—O2653.6 (5)
O1—Sm1—O5—N529.8 (4)O26i—O27—S2—O28i126.4 (5)
O9—Sm1—O5—N5169.1 (3)O26i—O27—S2—O2853.6 (5)
O3—Sm1—O5—N51.9 (3)O28i—O27—S2—O28180.000 (3)
O7—Sm1—O5—N5165.7 (4)O26i—O27—S2—O25i119.0 (5)
O15—Sm1—O5—N578.9 (3)O28i—O27—S2—O25i114.6 (5)
O12—Sm1—O5—N5118.7 (3)O26i—O27—S2—O2561.0 (5)
O11—Sm1—O5—N567.8 (3)O28i—O27—S2—O2565.4 (5)
S1—Sm1—O5—N595.5 (3)O28i—O25—S2—O26i124.9 (5)
O1—Sm1—O5—Cu3122.8 (2)O26i—O25—S2—O26180.000 (3)
O9—Sm1—O5—Cu316.5 (3)O28i—O25—S2—O2655.1 (5)
O3—Sm1—O5—Cu3154.5 (2)O26i—O25—S2—O28i124.9 (5)
O7—Sm1—O5—Cu313.05 (18)O26i—O25—S2—O2855.1 (5)
O15—Sm1—O5—Cu373.8 (2)O28i—O25—S2—O28180.000 (2)
O12—Sm1—O5—Cu388.6 (2)O26i—O25—S2—O27i119.7 (5)
O11—Sm1—O5—Cu3139.52 (18)O28i—O25—S2—O27i115.4 (5)
S1—Sm1—O5—Cu3111.85 (18)O26i—O25—S2—O2760.3 (5)
N5—C5—O6—Cu39.2 (6)O28i—O25—S2—O2764.6 (5)
C6—C5—O6—Cu3168.8 (4)
Symmetry code: (i) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···O15ii0.922.042.935 (6)163
N2—H2B···O270.922.543.420 (9)159
N2—H2B···O28i0.922.052.843 (9)143
N4—H4B···O2iii0.922.293.151 (6)156
N4—H4A···O25iii0.921.972.763 (9)143
N4—H4A···O27iv0.922.163.016 (10)155
N6—H6A···O13iv0.922.203.112 (6)174
N6—H6B···O24v0.922.182.950 (6)141
N8—H8B···O12v0.922.042.942 (5)168
N8—H8A···O230.922.173.015 (6)152
N10—H10A···O20vi0.922.222.980 (6)139
N10—H10B···O22vii0.922.122.917 (6)144
O15—H15B···O160.84 (2)1.87 (2)2.708 (5)176 (8)
O15—H15A···O210.84 (2)1.85 (3)2.651 (6)161 (7)
O16—H16A···O17iv0.83 (2)1.95 (2)2.774 (5)173 (8)
O16—H16B···O220.84 (2)1.89 (3)2.719 (7)170 (8)
O17—H17B···O6v0.84 (2)1.89 (2)2.721 (5)171 (8)
O17—H17A···O120.84 (2)2.11 (4)2.874 (5)152 (7)
O18—H18B···O140.83 (2)1.89 (2)2.725 (5)173 (8)
O18—H18A···O26i0.84 (2)2.03 (3)2.857 (9)168 (8)
O18—H18A···O270.84 (2)1.93 (5)2.637 (9)142 (7)
O19—H19A···O24viii0.84 (2)1.74 (6)2.560 (12)165 (20)
O19—H19B···O24v0.84 (2)2.25 (19)2.878 (11)131 (22)
O20—H20B···O110.83 (2)2.12 (2)2.946 (5)172 (8)
O20—H20A···O250.83 (2)1.96 (4)2.730 (9)154 (8)
O20—H20A···O26i0.83 (2)2.12 (4)2.899 (9)156 (8)
O21—H21B···O10ii0.84 (2)1.89 (3)2.718 (5)167 (8)
O21—H21A···O18iv0.83 (2)1.93 (2)2.762 (6)172 (8)
O22—H22B···O230.84 (2)1.89 (3)2.701 (6)161 (9)
O22—H22A···O26ii0.84 (2)2.17 (4)2.962 (9)157 (8)
O22—H22A···O28ix0.84 (2)1.94 (4)2.725 (9)155 (9)
O23—H23A···O4vi0.84 (2)1.90 (2)2.729 (5)170 (8)
O23—H23B···O13ix0.85 (2)2.00 (2)2.841 (5)170 (8)
O24—H24B···O80.83 (2)1.99 (4)2.801 (6)164 (10)
O24—H24A···O11vi0.83 (2)2.21 (5)2.973 (6)153 (10)
Symmetry codes: (i) x, y, z+1; (ii) x+1, y+1, z+1; (iii) x+1, y, z+1; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y+1, z; (vii) x1, y, z; (viii) x, y1, z; (ix) x+1, y+1, z.
(IV) hexaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)europium(III) heptaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)europium(III) sulfate hexahydrate top
Crystal data top
[Cu5Eu(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2OZ = 1
Mr = 2450.68F(000) = 1210
Triclinic, P1Dx = 2.364 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.651 (3) ÅCell parameters from 8154 reflections
b = 11.571 (3) Åθ = 2.4–30.7°
c = 16.254 (4) ŵ = 5.03 mm1
α = 99.720 (4)°T = 100 K
β = 91.000 (4)°Plate, blue
γ = 105.398 (4)°0.20 × 0.20 × 0.08 mm
V = 1721.1 (8) Å3
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
10033 independent reflections
Radiation source: fine-focus sealed tube8634 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
ω scansθmax = 31.3°, θmin = 1.3°
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
h = 1413
Tmin = 0.524, Tmax = 0.746k = 1516
19621 measured reflectionsl = 2323
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.092H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.037P)2 + 6.4552P]
where P = (Fo2 + 2Fc2)/3
10033 reflections(Δ/σ)max = 0.001
562 parametersΔρmax = 2.67 e Å3
22 restraintsΔρmin = 1.53 e Å3
Crystal data top
[Cu5Eu(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2Oγ = 105.398 (4)°
Mr = 2450.68V = 1721.1 (8) Å3
Triclinic, P1Z = 1
a = 9.651 (3) ÅMo Kα radiation
b = 11.571 (3) ŵ = 5.03 mm1
c = 16.254 (4) ÅT = 100 K
α = 99.720 (4)°0.20 × 0.20 × 0.08 mm
β = 91.000 (4)°
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
10033 independent reflections
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
8634 reflections with I > 2σ(I)
Tmin = 0.524, Tmax = 0.746Rint = 0.027
19621 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03822 restraints
wR(F2) = 0.092H atoms treated by a mixture of independent and constrained refinement
S = 1.05Δρmax = 2.67 e Å3
10033 reflectionsΔρmin = 1.53 e Å3
562 parameters
Special details top

Experimental. The structure is isostructural with the Dy analogue (AVP65_10mz125_0m) and was solved by isomorphous replacement. The water molecule of O19 is disordered over two mutually exclusive positions across an inversion centre and was refined as half occupied. The non-coordinated sulfate anion is located on an inversion centre and the O atoms are disordered over two sets of positions with half occupancy.

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)
C10.4443 (4)0.2625 (4)0.5051 (2)0.0137 (7)
C20.3620 (5)0.2936 (4)0.5797 (3)0.0174 (8)
H2C0.32170.21990.60410.021*
H2D0.42770.35530.62300.021*
C30.6807 (4)0.0428 (4)0.2492 (3)0.0130 (7)
C40.6937 (5)0.0366 (4)0.3110 (3)0.0187 (8)
H4C0.63300.12050.29010.022*
H4D0.79490.03970.31660.022*
C50.7893 (4)0.3482 (4)0.0308 (2)0.0153 (7)
C60.8857 (5)0.2704 (4)0.0031 (3)0.0206 (9)
H6C0.87430.25300.06490.025*
H6D0.98750.31510.01370.025*
C70.5242 (4)0.6985 (4)0.1295 (2)0.0143 (7)
C80.6021 (4)0.7510 (4)0.0587 (3)0.0147 (7)
H8C0.53330.73760.00990.018*
H8D0.64460.83980.07640.018*
C90.2160 (4)0.5813 (4)0.3902 (2)0.0156 (7)
C100.1643 (5)0.6898 (4)0.3807 (3)0.0191 (8)
H10C0.05900.66360.36700.023*
H10D0.18340.74840.43420.023*
Cu10.57551 (6)0.15464 (5)0.38944 (3)0.01578 (10)
Cu20.71814 (6)0.16383 (5)0.12380 (3)0.01656 (11)
Cu30.68453 (5)0.53534 (4)0.07955 (3)0.01302 (10)
Cu40.34866 (5)0.64607 (5)0.24850 (3)0.01336 (10)
Cu50.28415 (5)0.40054 (5)0.44508 (3)0.01379 (10)
Eu10.48330 (2)0.355860 (17)0.243006 (12)0.01066 (5)
N10.4261 (4)0.3141 (3)0.4427 (2)0.0146 (6)
N20.2439 (4)0.3420 (3)0.5540 (2)0.0168 (7)
H2A0.23590.40540.59450.020*
H2B0.15810.28190.54800.020*
N30.6130 (4)0.1241 (3)0.2739 (2)0.0153 (6)
N40.6483 (4)0.0096 (4)0.3942 (2)0.0203 (7)
H4A0.72520.03060.43310.024*
H4B0.57690.05080.41050.024*
N50.7032 (4)0.3071 (3)0.0857 (2)0.0139 (6)
N60.8489 (4)0.1539 (3)0.0293 (2)0.0171 (7)
H6A0.93180.13870.04790.021*
H6B0.80380.09080.01310.021*
N70.5566 (4)0.6033 (3)0.1471 (2)0.0145 (6)
N80.7177 (4)0.6911 (3)0.0352 (2)0.0145 (6)
H8A0.80560.74270.05650.017*
H8B0.71920.67500.02220.017*
N90.2932 (4)0.5481 (3)0.3312 (2)0.0147 (6)
N100.2372 (4)0.7501 (3)0.3140 (2)0.0172 (7)
H10A0.29880.82430.33740.021*
H10B0.16980.76360.27870.021*
O10.5027 (3)0.2885 (3)0.37309 (18)0.0165 (6)
O20.5260 (3)0.1899 (3)0.50609 (19)0.0180 (6)
O30.6063 (3)0.1996 (3)0.21654 (18)0.0180 (6)
O40.7348 (3)0.0295 (3)0.17699 (18)0.0166 (6)
O50.6168 (3)0.3812 (3)0.11840 (17)0.0135 (5)
O60.7976 (3)0.4515 (3)0.00640 (18)0.0167 (6)
O70.4840 (3)0.5539 (3)0.21162 (18)0.0157 (6)
O80.4319 (3)0.7474 (3)0.16844 (18)0.0159 (6)
O90.3475 (3)0.4505 (3)0.34117 (18)0.0154 (6)
O100.1850 (3)0.5276 (3)0.45352 (18)0.0176 (6)
O110.2854 (4)0.1666 (3)0.2222 (2)0.0267 (7)
O120.2707 (4)0.3195 (3)0.1459 (2)0.0242 (7)
O130.1417 (4)0.1110 (3)0.0860 (2)0.0242 (7)
O140.0553 (4)0.2151 (4)0.2075 (2)0.0323 (8)
O150.7267 (3)0.4627 (3)0.30051 (19)0.0172 (6)
H15A0.767 (6)0.428 (5)0.331 (3)0.026*
H15B0.780 (5)0.492 (5)0.265 (3)0.026*
O160.8855 (3)0.5807 (3)0.1899 (2)0.0229 (7)
H16A0.960 (4)0.561 (6)0.176 (4)0.034*
H16B0.908 (7)0.653 (2)0.214 (4)0.034*
O170.1407 (3)0.5214 (3)0.15339 (19)0.0188 (6)
H17A0.149 (6)0.453 (3)0.156 (4)0.028*
H17B0.159 (6)0.532 (5)0.1049 (18)0.028*
O180.0732 (3)0.2529 (3)0.3784 (2)0.0224 (6)
H18A0.048 (7)0.184 (3)0.392 (4)0.034*
H18B0.076 (7)0.227 (6)0.3275 (15)0.034*
O190.5212 (11)0.0377 (11)0.0299 (6)0.047 (2)0.50
H19A0.458 (18)0.011 (15)0.051 (11)0.071*0.50
H19B0.53 (3)0.02 (2)0.022 (4)0.071*0.50
O200.3116 (4)0.0210 (3)0.3528 (2)0.0290 (8)
H20A0.249 (6)0.033 (6)0.385 (3)0.043*
H20B0.301 (8)0.055 (6)0.313 (3)0.043*
O210.8296 (4)0.3338 (4)0.3957 (2)0.0303 (8)
H21A0.911 (4)0.323 (6)0.389 (4)0.045*
H21B0.831 (8)0.384 (5)0.439 (3)0.045*
O220.9774 (4)0.8165 (4)0.2715 (2)0.0286 (8)
H22A0.978 (7)0.861 (5)0.319 (2)0.043*
H22B0.979 (7)0.860 (5)0.235 (3)0.043*
O230.9374 (3)0.9091 (3)0.1338 (2)0.0213 (6)
H23A0.877 (4)0.949 (4)0.148 (4)0.032*
H23B1.008 (4)0.960 (4)0.119 (4)0.032*
O240.3449 (6)0.9433 (4)0.1255 (3)0.0510 (13)
H24A0.323 (9)0.995 (6)0.162 (3)0.076*
H24B0.364 (9)0.892 (5)0.151 (4)0.076*
O250.1620 (7)0.0401 (7)0.4948 (4)0.0297 (16)0.50
O260.0322 (7)0.0176 (6)0.5837 (4)0.0244 (13)0.50
O270.0514 (8)0.1032 (6)0.4798 (5)0.0266 (14)0.50
O280.0586 (7)0.1087 (6)0.4365 (4)0.0246 (14)0.50
S10.18236 (12)0.20013 (11)0.16439 (7)0.0223 (2)
S20.00000.00000.50000.0157 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0131 (17)0.0136 (17)0.0161 (18)0.0047 (14)0.0019 (13)0.0051 (14)
C20.021 (2)0.021 (2)0.0146 (18)0.0100 (16)0.0053 (15)0.0073 (15)
C30.0088 (16)0.0121 (17)0.0184 (18)0.0035 (13)0.0012 (13)0.0026 (14)
C40.023 (2)0.021 (2)0.0175 (19)0.0141 (17)0.0014 (15)0.0049 (16)
C50.0174 (18)0.0172 (19)0.0112 (17)0.0052 (15)0.0014 (14)0.0017 (14)
C60.023 (2)0.017 (2)0.024 (2)0.0076 (16)0.0120 (17)0.0067 (16)
C70.0153 (18)0.0141 (18)0.0138 (17)0.0036 (14)0.0003 (14)0.0038 (14)
C80.0148 (17)0.0168 (18)0.0153 (18)0.0057 (14)0.0045 (14)0.0078 (14)
C90.0150 (18)0.020 (2)0.0144 (18)0.0073 (15)0.0000 (14)0.0051 (15)
C100.020 (2)0.027 (2)0.0185 (19)0.0161 (17)0.0063 (15)0.0087 (16)
Cu10.0214 (2)0.0169 (2)0.0144 (2)0.0122 (2)0.00504 (18)0.00615 (18)
Cu20.0210 (3)0.0149 (2)0.0181 (2)0.00969 (19)0.00956 (19)0.00615 (19)
Cu30.0141 (2)0.0137 (2)0.0129 (2)0.00501 (17)0.00435 (17)0.00472 (17)
Cu40.0140 (2)0.0154 (2)0.0141 (2)0.00816 (18)0.00281 (17)0.00550 (18)
Cu50.0149 (2)0.0166 (2)0.0137 (2)0.00849 (18)0.00533 (17)0.00604 (18)
Eu10.01026 (9)0.01168 (9)0.01144 (9)0.00446 (6)0.00259 (6)0.00338 (6)
N10.0159 (16)0.0165 (16)0.0144 (15)0.0088 (13)0.0067 (12)0.0037 (13)
N20.0178 (16)0.0186 (17)0.0166 (16)0.0081 (13)0.0042 (13)0.0052 (13)
N30.0190 (17)0.0157 (16)0.0158 (16)0.0095 (13)0.0036 (13)0.0073 (13)
N40.0264 (19)0.0233 (19)0.0176 (17)0.0135 (15)0.0081 (14)0.0102 (14)
N50.0129 (15)0.0147 (16)0.0165 (16)0.0075 (12)0.0051 (12)0.0029 (12)
N60.0152 (16)0.0187 (17)0.0192 (17)0.0074 (13)0.0043 (13)0.0037 (13)
N70.0173 (16)0.0141 (16)0.0145 (16)0.0050 (13)0.0044 (12)0.0074 (12)
N80.0156 (16)0.0136 (15)0.0143 (15)0.0027 (12)0.0036 (12)0.0040 (12)
N90.0159 (16)0.0181 (17)0.0154 (16)0.0111 (13)0.0045 (12)0.0071 (13)
N100.0175 (16)0.0140 (16)0.0213 (17)0.0064 (13)0.0030 (13)0.0030 (13)
O10.0227 (15)0.0183 (14)0.0149 (13)0.0129 (12)0.0093 (11)0.0083 (11)
O20.0213 (15)0.0207 (15)0.0186 (14)0.0133 (12)0.0056 (11)0.0088 (12)
O30.0249 (15)0.0180 (14)0.0182 (14)0.0131 (12)0.0103 (12)0.0101 (11)
O40.0190 (14)0.0160 (14)0.0180 (14)0.0093 (11)0.0053 (11)0.0044 (11)
O50.0128 (13)0.0151 (13)0.0165 (13)0.0086 (10)0.0066 (10)0.0052 (11)
O60.0208 (14)0.0158 (14)0.0158 (14)0.0069 (11)0.0072 (11)0.0054 (11)
O70.0187 (14)0.0172 (14)0.0161 (14)0.0095 (11)0.0093 (11)0.0083 (11)
O80.0172 (14)0.0147 (14)0.0197 (14)0.0079 (11)0.0048 (11)0.0071 (11)
O90.0186 (14)0.0161 (14)0.0170 (14)0.0112 (11)0.0068 (11)0.0072 (11)
O100.0227 (15)0.0221 (15)0.0142 (13)0.0141 (12)0.0077 (11)0.0070 (11)
O110.0249 (17)0.0207 (16)0.0352 (19)0.0059 (13)0.0015 (14)0.0074 (14)
O120.0221 (16)0.0263 (17)0.0217 (16)0.0002 (13)0.0018 (12)0.0088 (13)
O130.0241 (16)0.0220 (16)0.0241 (16)0.0013 (13)0.0031 (13)0.0050 (13)
O140.0210 (17)0.045 (2)0.0278 (18)0.0059 (15)0.0030 (14)0.0037 (16)
O150.0136 (13)0.0237 (16)0.0144 (14)0.0039 (11)0.0023 (10)0.0056 (11)
O160.0164 (15)0.0271 (17)0.0237 (16)0.0033 (13)0.0045 (12)0.0041 (13)
O170.0240 (15)0.0201 (15)0.0139 (14)0.0068 (12)0.0021 (11)0.0064 (12)
O180.0183 (15)0.0222 (16)0.0270 (17)0.0067 (13)0.0013 (13)0.0036 (13)
O190.042 (5)0.057 (6)0.032 (4)0.003 (4)0.004 (4)0.003 (4)
O200.0277 (18)0.0238 (18)0.033 (2)0.0041 (14)0.0110 (15)0.0023 (14)
O210.0256 (18)0.050 (2)0.0211 (17)0.0248 (17)0.0016 (14)0.0013 (15)
O220.0330 (19)0.034 (2)0.0251 (18)0.0204 (16)0.0021 (15)0.0048 (15)
O230.0147 (14)0.0207 (16)0.0306 (17)0.0073 (12)0.0056 (12)0.0054 (13)
O240.088 (4)0.040 (3)0.034 (2)0.043 (3)0.016 (2)0.0043 (19)
O250.015 (3)0.048 (5)0.030 (4)0.005 (3)0.002 (3)0.021 (3)
O260.027 (3)0.028 (3)0.020 (3)0.009 (3)0.005 (3)0.006 (3)
O270.028 (4)0.020 (3)0.036 (4)0.010 (3)0.004 (3)0.012 (3)
O280.029 (3)0.019 (3)0.023 (3)0.002 (3)0.002 (3)0.003 (3)
S10.0201 (5)0.0238 (5)0.0228 (5)0.0046 (4)0.0009 (4)0.0062 (4)
S20.0137 (6)0.0156 (6)0.0183 (7)0.0051 (5)0.0013 (5)0.0031 (5)
Geometric parameters (Å, º) top
C1—N11.292 (5)Eu1—O122.467 (3)
C1—O21.296 (5)Eu1—S13.1030 (13)
C1—C21.508 (6)N1—O11.395 (4)
C2—N21.479 (5)N2—H2A0.9200
C2—H2C0.9900N2—H2B0.9200
C2—H2D0.9900N3—O31.392 (4)
C3—O41.295 (5)N4—H4A0.9200
C3—N31.296 (5)N4—H4B0.9200
C3—C41.495 (6)N5—O51.398 (4)
C4—N41.486 (5)N6—H6A0.9200
C4—H4C0.9900N6—H6B0.9200
C4—H4D0.9900N7—O71.391 (4)
C5—N51.293 (5)N8—H8A0.9200
C5—O61.304 (5)N8—H8B0.9200
C5—C61.508 (6)N9—O91.396 (4)
C6—N61.487 (5)N10—H10A0.9200
C6—H6C0.9900N10—H10B0.9200
C6—H6D0.9900O11—S11.522 (4)
C7—N71.296 (5)O12—S11.500 (3)
C7—O81.297 (5)O13—S11.472 (4)
C7—C81.509 (5)O14—S11.459 (4)
C8—N81.485 (5)O15—H15A0.84 (2)
C8—H8C0.9900O15—H15B0.84 (2)
C8—H8D0.9900O16—H16A0.83 (2)
C9—O101.289 (5)O16—H16B0.83 (2)
C9—N91.294 (5)O17—H17A0.83 (2)
C9—C101.499 (6)O17—H17B0.83 (2)
C10—N101.475 (5)O18—H18A0.84 (2)
C10—H10C0.9900O18—H18B0.83 (2)
C10—H10D0.9900O19—H19A0.84 (2)
Cu1—N31.911 (4)O19—H19B0.84 (2)
Cu1—O11.917 (3)O20—H20A0.83 (2)
Cu1—O21.966 (3)O20—H20B0.83 (2)
Cu1—N41.996 (4)O21—H21A0.83 (2)
Cu2—N51.904 (3)O21—H21B0.83 (2)
Cu2—O31.922 (3)O22—H22A0.84 (2)
Cu2—O41.942 (3)O22—H22B0.83 (2)
Cu2—N62.013 (3)O23—H23A0.843 (19)
Cu2—O192.397 (10)O23—H23B0.846 (19)
Cu3—N71.902 (3)O24—H24A0.85 (2)
Cu3—O61.941 (3)O24—H24B0.84 (2)
Cu3—O51.945 (3)O25—S21.516 (7)
Cu3—N82.003 (3)O25—O26i1.709 (10)
Cu4—N91.896 (3)O25—O28i1.742 (10)
Cu4—O71.938 (3)O26—S21.436 (6)
Cu4—O81.940 (3)O26—O28i1.582 (9)
Cu4—N102.009 (4)O26—O27i1.674 (10)
Cu5—N11.896 (3)O26—O25i1.709 (10)
Cu5—O91.934 (3)O27—S21.490 (6)
Cu5—O101.944 (3)O27—O26i1.674 (10)
Cu5—N22.008 (3)O27—O28i1.694 (10)
Cu5—O182.385 (3)O28—S21.460 (7)
Eu1—O92.389 (3)O28—O26i1.582 (9)
Eu1—O12.394 (3)O28—O27i1.694 (10)
Eu1—O32.399 (3)O28—O25i1.742 (10)
Eu1—O72.429 (3)S2—O26i1.436 (6)
Eu1—O152.431 (3)S2—O28i1.460 (7)
Eu1—O52.437 (3)S2—O27i1.490 (6)
Eu1—O112.463 (3)S2—O25i1.516 (7)
N1—C1—O2124.7 (4)C3—N3—Cu1118.3 (3)
N1—C1—C2114.3 (3)O3—N3—Cu1125.7 (3)
O2—C1—C2121.0 (3)C4—N4—Cu1110.4 (3)
N2—C2—C1109.8 (3)C4—N4—H4A109.6
N2—C2—H2C109.7Cu1—N4—H4A109.6
C1—C2—H2C109.7C4—N4—H4B109.6
N2—C2—H2D109.7Cu1—N4—H4B109.6
C1—C2—H2D109.7H4A—N4—H4B108.1
H2C—C2—H2D108.2C5—N5—O5115.5 (3)
O4—C3—N3123.8 (4)C5—N5—Cu2118.6 (3)
O4—C3—C4121.1 (3)O5—N5—Cu2125.5 (2)
N3—C3—C4115.1 (4)C6—N6—Cu2109.9 (3)
N4—C4—C3111.4 (3)C6—N6—H6A109.7
N4—C4—H4C109.3Cu2—N6—H6A109.7
C3—C4—H4C109.3C6—N6—H6B109.7
N4—C4—H4D109.3Cu2—N6—H6B109.7
C3—C4—H4D109.3H6A—N6—H6B108.2
H4C—C4—H4D108.0C7—N7—O7115.4 (3)
N5—C5—O6123.6 (4)C7—N7—Cu3119.1 (3)
N5—C5—C6115.8 (4)O7—N7—Cu3125.3 (2)
O6—C5—C6120.6 (4)C8—N8—Cu3110.5 (2)
N6—C6—C5110.5 (3)C8—N8—H8A109.6
N6—C6—H6C109.6Cu3—N8—H8A109.6
C5—C6—H6C109.6C8—N8—H8B109.6
N6—C6—H6D109.6Cu3—N8—H8B109.6
C5—C6—H6D109.6H8A—N8—H8B108.1
H6C—C6—H6D108.1C9—N9—O9115.6 (3)
N7—C7—O8123.9 (4)C9—N9—Cu4119.4 (3)
N7—C7—C8115.2 (4)O9—N9—Cu4124.3 (2)
O8—C7—C8120.9 (3)C10—N10—Cu4110.5 (3)
N8—C8—C7109.5 (3)C10—N10—H10A109.6
N8—C8—H8C109.8Cu4—N10—H10A109.6
C7—C8—H8C109.8C10—N10—H10B109.6
N8—C8—H8D109.8Cu4—N10—H10B109.6
C7—C8—H8D109.8H10A—N10—H10B108.1
H8C—C8—H8D108.2N1—O1—Cu1106.6 (2)
O10—C9—N9123.9 (4)N1—O1—Eu1125.1 (2)
O10—C9—C10121.1 (4)Cu1—O1—Eu1125.79 (14)
N9—C9—C10115.0 (4)C1—O2—Cu1104.5 (2)
N10—C10—C9110.9 (3)N3—O3—Cu2109.4 (2)
N10—C10—H10C109.5N3—O3—Eu1121.9 (2)
C9—C10—H10C109.5Cu2—O3—Eu1128.60 (14)
N10—C10—H10D109.5C3—O4—Cu2107.6 (2)
C9—C10—H10D109.5N5—O5—Cu3107.4 (2)
H10C—C10—H10D108.0N5—O5—Eu1124.0 (2)
N3—Cu1—O190.98 (13)Cu3—O5—Eu1124.14 (13)
N3—Cu1—O2176.15 (14)C5—O6—Cu3107.0 (2)
O1—Cu1—O285.72 (12)N7—O7—Cu4108.0 (2)
N3—Cu1—N483.60 (14)N7—O7—Eu1123.9 (2)
O1—Cu1—N4174.29 (14)Cu4—O7—Eu1126.06 (13)
O2—Cu1—N499.62 (13)C7—O8—Cu4107.3 (2)
N5—Cu2—O389.80 (13)N9—O9—Cu5107.8 (2)
N5—Cu2—O4172.71 (14)N9—O9—Eu1125.7 (2)
O3—Cu2—O484.31 (12)Cu5—O9—Eu1126.37 (13)
N5—Cu2—N683.30 (14)C9—O10—Cu5107.4 (2)
O3—Cu2—N6171.29 (14)S1—O11—Eu199.56 (17)
O4—Cu2—N6102.14 (14)S1—O12—Eu1100.07 (16)
N5—Cu2—O1992.1 (3)Eu1—O15—H15A117 (4)
O3—Cu2—O1997.0 (3)Eu1—O15—H15B113 (4)
O4—Cu2—O1992.9 (3)H15A—O15—H15B113 (6)
N6—Cu2—O1988.6 (3)H16A—O16—H16B109 (6)
N7—Cu3—O6173.96 (14)H17A—O17—H17B106 (6)
N7—Cu3—O591.23 (13)Cu5—O18—H18A120 (4)
O6—Cu3—O584.90 (12)Cu5—O18—H18B116 (4)
N7—Cu3—N882.54 (14)H18A—O18—H18B95 (6)
O6—Cu3—N8100.63 (13)Cu2—O19—H19A115 (10)
O5—Cu3—N8169.99 (13)Cu2—O19—H19B120 (10)
N9—Cu4—O789.43 (13)H19A—O19—H19B120 (10)
N9—Cu4—O8172.29 (14)H20A—O20—H20B106 (7)
O7—Cu4—O885.08 (12)H21A—O21—H21B111 (7)
N9—Cu4—N1083.13 (15)H22A—O22—H22B108 (6)
O7—Cu4—N10165.70 (14)H23A—O23—H23B105 (3)
O8—Cu4—N10101.03 (14)H24A—O24—H24B106 (3)
N1—Cu5—O989.42 (13)S2—O25—O26i52.5 (3)
N1—Cu5—O10164.18 (15)S2—O25—O28i52.7 (3)
O9—Cu5—O1085.16 (12)O26i—O25—O28i89.3 (5)
N1—Cu5—N282.89 (14)S2—O26—O28i57.6 (3)
O9—Cu5—N2172.06 (13)S2—O26—O27i56.6 (3)
O10—Cu5—N2101.74 (13)O28i—O26—O27i95.7 (5)
N1—Cu5—O18104.43 (14)S2—O26—O25i56.8 (3)
O9—Cu5—O1893.02 (13)O28i—O26—O25i94.2 (5)
O10—Cu5—O1890.71 (13)O27i—O26—O25i89.5 (5)
N2—Cu5—O1890.83 (14)S2—O27—O26i53.6 (3)
O9—Eu1—O171.53 (10)S2—O27—O28i54.1 (3)
O9—Eu1—O3144.59 (10)O26i—O27—O28i92.1 (5)
O1—Eu1—O373.79 (10)S2—O28—O26i56.2 (3)
O9—Eu1—O770.40 (9)S2—O28—O27i55.8 (3)
O1—Eu1—O7131.59 (10)O26i—O28—O27i94.2 (5)
O3—Eu1—O7142.33 (10)S2—O28—O25i55.7 (3)
O9—Eu1—O15100.27 (11)O26i—O28—O25i92.7 (5)
O1—Eu1—O1575.38 (10)O27i—O28—O25i87.8 (5)
O3—Eu1—O1577.49 (11)O14—S1—O13111.1 (2)
O7—Eu1—O1583.14 (11)O14—S1—O12110.8 (2)
O9—Eu1—O5143.15 (9)O13—S1—O12109.50 (19)
O1—Eu1—O5139.38 (10)O14—S1—O11110.4 (2)
O3—Eu1—O571.53 (9)O13—S1—O11112.2 (2)
O7—Eu1—O572.80 (9)O12—S1—O11102.56 (19)
O15—Eu1—O577.04 (10)O14—S1—Eu1118.51 (16)
O9—Eu1—O1189.45 (11)O13—S1—Eu1130.41 (14)
O1—Eu1—O1178.68 (11)O12—S1—Eu151.51 (13)
O3—Eu1—O1176.88 (11)O11—S1—Eu151.50 (13)
O7—Eu1—O11129.05 (11)O26i—S2—O26180.000 (2)
O15—Eu1—O11147.60 (11)O26i—S2—O28i113.8 (4)
O5—Eu1—O11112.67 (11)O26—S2—O28i66.2 (4)
O9—Eu1—O1284.30 (11)O26i—S2—O2866.2 (4)
O1—Eu1—O12129.73 (11)O26—S2—O28113.8 (4)
O3—Eu1—O12113.33 (11)O28i—S2—O28180.000 (1)
O7—Eu1—O1274.18 (11)O26i—S2—O2769.8 (4)
O15—Eu1—O12153.91 (10)O26—S2—O27110.2 (4)
O5—Eu1—O1283.98 (10)O28i—S2—O2770.1 (4)
O11—Eu1—O1257.16 (11)O28—S2—O27109.9 (4)
O9—Eu1—S183.93 (8)O26i—S2—O27i110.2 (4)
O1—Eu1—S1103.75 (8)O26—S2—O27i69.8 (4)
O3—Eu1—S197.58 (8)O28i—S2—O27i109.9 (4)
O7—Eu1—S1100.82 (8)O28—S2—O27i70.1 (4)
O15—Eu1—S1175.06 (8)O27—S2—O27i179.999 (2)
O5—Eu1—S1101.19 (7)O26i—S2—O25i109.3 (4)
O11—Eu1—S128.93 (8)O26—S2—O25i70.7 (4)
O12—Eu1—S128.42 (8)O28i—S2—O25i108.4 (4)
C1—N1—O1115.7 (3)O28—S2—O25i71.6 (4)
C1—N1—Cu5119.5 (3)O27—S2—O25i75.2 (4)
O1—N1—Cu5124.3 (2)O27i—S2—O25i104.8 (4)
C2—N2—Cu5109.8 (2)O26i—S2—O2570.7 (4)
C2—N2—H2A109.7O26—S2—O25109.3 (4)
Cu5—N2—H2A109.7O28i—S2—O2571.6 (4)
C2—N2—H2B109.7O28—S2—O25108.4 (4)
Cu5—N2—H2B109.7O27—S2—O25104.8 (4)
H2A—N2—H2B108.2O27i—S2—O2575.2 (4)
C3—N3—O3114.1 (3)O25i—S2—O25179.999 (1)
N1—C1—C2—N218.9 (5)C6—C5—O6—Cu3169.3 (3)
O2—C1—C2—N2161.4 (4)O5—Cu3—O6—C510.6 (3)
O4—C3—C4—N4169.5 (4)N8—Cu3—O6—C5177.8 (3)
N3—C3—C4—N410.2 (5)C7—N7—O7—Cu42.9 (4)
N5—C5—C6—N65.6 (5)Cu3—N7—O7—Cu4172.00 (19)
O6—C5—C6—N6175.9 (4)C7—N7—O7—Eu1167.8 (3)
N7—C7—C8—N89.5 (5)Cu3—N7—O7—Eu17.2 (4)
O8—C7—C8—N8170.6 (3)N9—Cu4—O7—N7178.3 (3)
O10—C9—C10—N10168.3 (4)O8—Cu4—O7—N73.8 (2)
N9—C9—C10—N1011.3 (5)N10—Cu4—O7—N7119.9 (5)
O2—C1—N1—O10.6 (6)N9—Cu4—O7—Eu117.25 (19)
C2—C1—N1—O1179.1 (3)O8—Cu4—O7—Eu1168.18 (19)
O2—C1—N1—Cu5171.8 (3)N10—Cu4—O7—Eu175.7 (6)
C2—C1—N1—Cu58.6 (5)O9—Eu1—O7—N7178.5 (3)
O9—Cu5—N1—C1175.3 (3)O1—Eu1—O7—N7138.5 (3)
O10—Cu5—N1—C1105.5 (5)O3—Eu1—O7—N715.9 (4)
N2—Cu5—N1—C12.7 (3)O15—Eu1—O7—N775.0 (3)
O18—Cu5—N1—C191.7 (3)O5—Eu1—O7—N73.5 (3)
O9—Cu5—N1—O113.0 (3)O11—Eu1—O7—N7109.1 (3)
O10—Cu5—N1—O182.8 (6)O12—Eu1—O7—N792.0 (3)
N2—Cu5—N1—O1169.0 (3)S1—Eu1—O7—N7102.0 (3)
O18—Cu5—N1—O180.0 (3)O9—Eu1—O7—Cu419.41 (16)
C1—C2—N2—Cu519.9 (4)O1—Eu1—O7—Cu459.5 (2)
N1—Cu5—N2—C213.0 (3)O3—Eu1—O7—Cu4177.93 (14)
O10—Cu5—N2—C2151.6 (3)O15—Eu1—O7—Cu4122.92 (19)
O18—Cu5—N2—C2117.5 (3)O5—Eu1—O7—Cu4158.6 (2)
O4—C3—N3—O31.7 (6)O11—Eu1—O7—Cu453.0 (2)
C4—C3—N3—O3178.0 (3)O12—Eu1—O7—Cu470.09 (18)
O4—C3—N3—Cu1167.1 (3)S1—Eu1—O7—Cu460.08 (17)
C4—C3—N3—Cu112.6 (5)N7—C7—O8—Cu43.7 (5)
O1—Cu1—N3—C3173.4 (3)C8—C7—O8—Cu4176.2 (3)
N4—Cu1—N3—C38.4 (3)O7—Cu4—O8—C74.0 (3)
O1—Cu1—N3—O39.9 (3)N10—Cu4—O8—C7170.9 (3)
N4—Cu1—N3—O3171.9 (3)C9—N9—O9—Cu50.3 (4)
C3—C4—N4—Cu13.5 (4)Cu4—N9—O9—Cu5169.80 (19)
N3—Cu1—N4—C41.9 (3)C9—N9—O9—Eu1176.5 (3)
O2—Cu1—N4—C4179.8 (3)Cu4—N9—O9—Eu113.4 (4)
O6—C5—N5—O50.0 (6)N1—Cu5—O9—N9163.5 (3)
C6—C5—N5—O5178.4 (3)O10—Cu5—O9—N91.6 (2)
O6—C5—N5—Cu2173.3 (3)O18—Cu5—O9—N992.1 (2)
C6—C5—N5—Cu25.2 (5)N1—Cu5—O9—Eu119.70 (19)
O3—Cu2—N5—C5164.5 (3)O10—Cu5—O9—Eu1175.18 (19)
N6—Cu2—N5—C510.2 (3)O18—Cu5—O9—Eu184.72 (18)
O19—Cu2—N5—C598.5 (4)O1—Eu1—O9—N9167.0 (3)
O3—Cu2—N5—O58.0 (3)O3—Eu1—O9—N9179.1 (3)
N6—Cu2—N5—O5177.3 (3)O7—Eu1—O9—N917.4 (3)
O19—Cu2—N5—O589.0 (4)O15—Eu1—O9—N996.3 (3)
C5—C6—N6—Cu212.6 (4)O5—Eu1—O9—N914.2 (4)
N5—Cu2—N6—C612.3 (3)O11—Eu1—O9—N9114.8 (3)
O4—Cu2—N6—C6162.8 (3)O12—Eu1—O9—N957.8 (3)
O19—Cu2—N6—C6104.6 (4)S1—Eu1—O9—N986.3 (3)
O8—C7—N7—O70.5 (6)O1—Eu1—O9—Cu516.79 (17)
C8—C7—N7—O7179.4 (3)O3—Eu1—O9—Cu54.6 (3)
O8—C7—N7—Cu3175.8 (3)O7—Eu1—O9—Cu5166.3 (2)
C8—C7—N7—Cu34.1 (5)O15—Eu1—O9—Cu587.46 (19)
O5—Cu3—N7—C7160.5 (3)O5—Eu1—O9—Cu5169.51 (14)
N8—Cu3—N7—C711.7 (3)O11—Eu1—O9—Cu561.46 (19)
O5—Cu3—N7—O714.3 (3)O12—Eu1—O9—Cu5118.49 (19)
N8—Cu3—N7—O7173.6 (3)S1—Eu1—O9—Cu589.92 (17)
C7—C8—N8—Cu317.5 (4)N9—C9—O10—Cu53.5 (5)
N7—Cu3—N8—C815.9 (3)C10—C9—O10—Cu5176.0 (3)
O6—Cu3—N8—C8158.9 (3)N1—Cu5—O10—C967.7 (6)
O5—Cu3—N8—C836.0 (9)O9—Cu5—O10—C92.7 (3)
O10—C9—N9—O92.3 (6)N2—Cu5—O10—C9173.4 (3)
C10—C9—N9—O9177.2 (3)O18—Cu5—O10—C995.6 (3)
O10—C9—N9—Cu4172.9 (3)O9—Eu1—O11—S178.40 (17)
C10—C9—N9—Cu46.6 (5)O1—Eu1—O11—S1149.67 (19)
O7—Cu4—N9—C9167.5 (3)O3—Eu1—O11—S1134.55 (19)
N10—Cu4—N9—C90.3 (3)O7—Eu1—O11—S114.5 (2)
O7—Cu4—N9—O92.3 (3)O15—Eu1—O11—S1173.07 (14)
N10—Cu4—N9—O9170.0 (3)O5—Eu1—O11—S171.28 (19)
C9—C10—N10—Cu410.5 (4)O12—Eu1—O11—S15.17 (15)
N9—Cu4—N10—C106.0 (3)O9—Eu1—O12—S187.78 (17)
O7—Cu4—N10—C1065.1 (7)O1—Eu1—O12—S127.6 (2)
O8—Cu4—N10—C10179.4 (3)O3—Eu1—O12—S160.32 (19)
C1—N1—O1—Cu112.4 (4)O7—Eu1—O12—S1158.99 (19)
Cu5—N1—O1—Cu1159.5 (2)O15—Eu1—O12—S1170.46 (18)
C1—N1—O1—Eu1175.4 (3)O5—Eu1—O12—S1127.22 (18)
Cu5—N1—O1—Eu13.5 (4)O11—Eu1—O12—S15.26 (15)
N3—Cu1—O1—N1163.7 (2)Eu1—O12—S1—O14110.5 (2)
O2—Cu1—O1—N114.3 (2)Eu1—O12—S1—O13126.66 (18)
N3—Cu1—O1—Eu10.9 (2)Eu1—O12—S1—O117.3 (2)
O2—Cu1—O1—Eu1177.10 (19)Eu1—O11—S1—O14110.8 (2)
O9—Eu1—O1—N17.0 (3)Eu1—O11—S1—O13124.74 (17)
O3—Eu1—O1—N1165.7 (3)Eu1—O11—S1—O127.3 (2)
O7—Eu1—O1—N146.7 (3)O9—Eu1—S1—O145.6 (2)
O15—Eu1—O1—N1113.4 (3)O1—Eu1—S1—O1463.6 (2)
O5—Eu1—O1—N1162.0 (2)O3—Eu1—S1—O14138.7 (2)
O11—Eu1—O1—N186.2 (3)O7—Eu1—S1—O1474.3 (2)
O12—Eu1—O1—N158.6 (3)O5—Eu1—S1—O14148.7 (2)
S1—Eu1—O1—N171.7 (3)O11—Eu1—S1—O1494.3 (3)
O9—Eu1—O1—Cu1166.8 (2)O12—Eu1—S1—O1494.9 (3)
O3—Eu1—O1—Cu15.92 (17)O9—Eu1—S1—O13172.5 (2)
O7—Eu1—O1—Cu1153.51 (15)O1—Eu1—S1—O13118.2 (2)
O15—Eu1—O1—Cu186.87 (19)O3—Eu1—S1—O1343.1 (2)
O5—Eu1—O1—Cu138.2 (3)O7—Eu1—S1—O13103.9 (2)
O11—Eu1—O1—Cu173.54 (19)O5—Eu1—S1—O1329.5 (2)
O12—Eu1—O1—Cu1101.2 (2)O11—Eu1—S1—O1387.6 (3)
S1—Eu1—O1—Cu188.11 (17)O12—Eu1—S1—O1383.3 (3)
N1—C1—O2—Cu111.2 (5)O9—Eu1—S1—O1289.23 (19)
C2—C1—O2—Cu1169.2 (3)O1—Eu1—S1—O12158.50 (19)
O1—Cu1—O2—C113.8 (3)O3—Eu1—S1—O12126.41 (19)
N4—Cu1—O2—C1164.2 (3)O7—Eu1—S1—O1220.56 (19)
C3—N3—O3—Cu25.3 (4)O5—Eu1—S1—O1253.83 (19)
Cu1—N3—O3—Cu2158.8 (2)O11—Eu1—S1—O12170.8 (3)
C3—N3—O3—Eu1178.6 (3)O9—Eu1—S1—O1199.93 (19)
Cu1—N3—O3—Eu117.3 (4)O1—Eu1—S1—O1130.65 (19)
N5—Cu2—O3—N3168.4 (3)O3—Eu1—S1—O1144.44 (19)
O4—Cu2—O3—N37.3 (3)O7—Eu1—S1—O11168.59 (19)
O19—Cu2—O3—N399.5 (4)O5—Eu1—S1—O11117.02 (19)
N5—Cu2—O3—Eu17.3 (2)O12—Eu1—S1—O11170.8 (3)
O4—Cu2—O3—Eu1177.0 (2)O27i—O26—S2—O28i124.0 (5)
O19—Cu2—O3—Eu184.8 (3)O25i—O26—S2—O28i121.3 (5)
O9—Eu1—O3—N30.1 (4)O28i—O26—S2—O28180.000 (1)
O1—Eu1—O3—N312.1 (3)O27i—O26—S2—O2856.0 (5)
O7—Eu1—O3—N3151.1 (2)O25i—O26—S2—O2858.7 (5)
O15—Eu1—O3—N390.3 (3)O28i—O26—S2—O2756.0 (5)
O5—Eu1—O3—N3170.6 (3)O27i—O26—S2—O27180.000 (3)
O11—Eu1—O3—N369.7 (3)O25i—O26—S2—O2765.3 (5)
O12—Eu1—O3—N3114.7 (3)O28i—O26—S2—O27i124.0 (5)
S1—Eu1—O3—N390.1 (3)O25i—O26—S2—O27i114.7 (5)
O9—Eu1—O3—Cu2175.16 (15)O28i—O26—S2—O25i121.3 (5)
O1—Eu1—O3—Cu2163.2 (2)O27i—O26—S2—O25i114.7 (5)
O7—Eu1—O3—Cu224.2 (3)O28i—O26—S2—O2558.7 (5)
O15—Eu1—O3—Cu285.0 (2)O27i—O26—S2—O2565.3 (5)
O5—Eu1—O3—Cu24.66 (18)O25i—O26—S2—O25180.000 (2)
O11—Eu1—O3—Cu2115.0 (2)O27i—O28—S2—O26i124.1 (5)
O12—Eu1—O3—Cu270.0 (2)O25i—O28—S2—O26i121.8 (4)
S1—Eu1—O3—Cu294.66 (19)O26i—O28—S2—O26180.0
N3—C3—O4—Cu27.6 (5)O27i—O28—S2—O2655.9 (5)
C4—C3—O4—Cu2172.1 (3)O25i—O28—S2—O2658.2 (4)
O3—Cu2—O4—C37.9 (3)O26i—O28—S2—O2755.9 (5)
N6—Cu2—O4—C3166.2 (3)O27i—O28—S2—O27180.001 (2)
O19—Cu2—O4—C3104.7 (3)O25i—O28—S2—O2765.9 (4)
C5—N5—O5—Cu39.0 (4)O26i—O28—S2—O27i124.1 (5)
Cu2—N5—O5—Cu3163.7 (2)O25i—O28—S2—O27i114.1 (4)
C5—N5—O5—Eu1165.9 (3)O26i—O28—S2—O25i121.8 (4)
Cu2—N5—O5—Eu16.8 (4)O27i—O28—S2—O25i114.1 (4)
N7—Cu3—O5—N5174.0 (2)O26i—O28—S2—O2558.2 (4)
O6—Cu3—O5—N510.7 (2)O27i—O28—S2—O2565.9 (4)
N8—Cu3—O5—N5134.7 (7)O25i—O28—S2—O25180.001 (1)
N7—Cu3—O5—Eu117.14 (18)O28i—O27—S2—O26i126.2 (4)
O6—Cu3—O5—Eu1167.51 (17)O26i—O27—S2—O26180.000 (3)
N8—Cu3—O5—Eu168.4 (8)O28i—O27—S2—O2653.8 (4)
O9—Eu1—O5—N5169.6 (2)O26i—O27—S2—O28i126.2 (4)
O1—Eu1—O5—N531.5 (3)O26i—O27—S2—O2853.8 (4)
O3—Eu1—O5—N51.2 (3)O28i—O27—S2—O28180.000 (2)
O7—Eu1—O5—N5166.4 (3)O26i—O27—S2—O25i117.5 (4)
O15—Eu1—O5—N579.7 (3)O28i—O27—S2—O25i116.3 (4)
O11—Eu1—O5—N567.7 (3)O26i—O27—S2—O2562.5 (4)
O12—Eu1—O5—N5118.3 (3)O28i—O27—S2—O2563.7 (4)
S1—Eu1—O5—N595.6 (3)O28i—O25—S2—O26i124.5 (4)
O9—Eu1—O5—Cu316.5 (3)O26i—O25—S2—O26180.000 (2)
O1—Eu1—O5—Cu3121.59 (17)O28i—O25—S2—O2655.5 (4)
O3—Eu1—O5—Cu3154.31 (19)O26i—O25—S2—O28i124.5 (4)
O7—Eu1—O5—Cu313.36 (15)O26i—O25—S2—O2855.5 (4)
O15—Eu1—O5—Cu373.37 (16)O28i—O25—S2—O28180.000 (1)
O11—Eu1—O5—Cu3139.20 (16)O26i—O25—S2—O2761.9 (4)
O12—Eu1—O5—Cu388.62 (17)O28i—O25—S2—O2762.6 (4)
S1—Eu1—O5—Cu3111.35 (15)O26i—O25—S2—O27i118.1 (4)
N5—C5—O6—Cu39.0 (5)O28i—O25—S2—O27i117.4 (4)
Symmetry code: (i) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···O15ii0.922.042.935 (5)163
N2—H2B···O270.922.553.433 (8)160
N2—H2B···O28i0.922.042.845 (7)145
N4—H4B···O2iii0.922.313.176 (5)156
N4—H4A···O25iii0.921.992.781 (8)142
N4—H4A···O27iv0.922.173.032 (8)156
N6—H6A···O13iv0.922.233.145 (5)176
N6—H6B···O24v0.922.222.975 (6)139
N8—H8B···O12v0.922.032.930 (5)167
N8—H8A···O230.922.183.017 (5)152
N10—H10A···O20vi0.922.222.977 (5)140
N10—H10B···O22vii0.922.112.915 (5)145
O15—H15B···O160.84 (2)1.87 (2)2.695 (4)171 (6)
O15—H15A···O210.84 (2)1.83 (2)2.667 (5)171 (6)
O16—H16A···O17iv0.83 (2)1.95 (2)2.775 (5)174 (6)
O16—H16B···O220.83 (2)1.90 (2)2.729 (5)174 (6)
O17—H17B···O6v0.83 (2)1.89 (2)2.726 (4)177 (6)
O17—H17A···O120.83 (2)2.16 (3)2.917 (5)152 (6)
O18—H18B···O140.83 (2)1.94 (3)2.734 (5)160 (6)
O18—H18A···O26i0.84 (2)2.00 (3)2.820 (8)167 (6)
O18—H18A···O270.84 (2)1.96 (4)2.663 (8)141 (6)
O19—H19A···O24viii0.84 (2)1.69 (8)2.486 (12)156 (20)
O19—H19B···O24v0.84 (2)2.11 (12)2.872 (11)150 (21)
O20—H20B···O110.83 (2)2.15 (2)2.970 (5)173 (7)
O20—H20A···O250.83 (2)1.98 (4)2.752 (8)154 (7)
O20—H20A···O26i0.83 (2)2.13 (4)2.897 (8)153 (6)
O21—H21B···O10ii0.83 (2)1.90 (2)2.721 (5)169 (7)
O21—H21A···O18iv0.83 (2)1.94 (3)2.754 (5)164 (7)
O22—H22B···O230.83 (2)1.91 (3)2.703 (5)160 (7)
O22—H22A···O26ii0.84 (2)2.14 (3)2.948 (8)160 (6)
O22—H22A···O28ix0.84 (2)1.95 (4)2.733 (8)155 (7)
O23—H23A···O4vi0.84 (2)1.88 (2)2.725 (4)177 (6)
O23—H23B···O13ix0.85 (2)2.03 (3)2.859 (5)165 (5)
O24—H24B···O80.84 (2)2.01 (3)2.803 (5)158 (7)
O24—H24A···O11vi0.85 (2)2.18 (3)2.988 (5)160 (7)
Symmetry codes: (i) x, y, z+1; (ii) x+1, y+1, z+1; (iii) x+1, y, z+1; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y+1, z; (vii) x1, y, z; (viii) x, y1, z; (ix) x+1, y+1, z.
(V) hexaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)gadolinium(III) heptaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)gadolinium(III) sulfate hexahydrate top
Crystal data top
[Cu5Gd(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2OZ = 1
Mr = 2461.10F(000) = 1212
Triclinic, P1Dx = 2.395 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.603 (3) ÅCell parameters from 4881 reflections
b = 11.555 (3) Åθ = 2.2–30.7°
c = 16.220 (5) ŵ = 5.18 mm1
α = 99.700 (4)°T = 100 K
β = 91.472 (5)°Plate, blue
γ = 105.356 (4)°0.12 × 0.12 × 0.04 mm
V = 1706.1 (8) Å3
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
10795 independent reflections
Radiation source: fine-focus sealed tube8342 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.037
ω scansθmax = 32.1°, θmin = 1.3°
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
h = 1413
Tmin = 0.621, Tmax = 0.746k = 1617
20703 measured reflectionsl = 2423
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0273P)2 + 2.6378P]
where P = (Fo2 + 2Fc2)/3
10795 reflections(Δ/σ)max = 0.002
562 parametersΔρmax = 1.53 e Å3
20 restraintsΔρmin = 1.42 e Å3
Crystal data top
[Cu5Gd(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2Oγ = 105.356 (4)°
Mr = 2461.10V = 1706.1 (8) Å3
Triclinic, P1Z = 1
a = 9.603 (3) ÅMo Kα radiation
b = 11.555 (3) ŵ = 5.18 mm1
c = 16.220 (5) ÅT = 100 K
α = 99.700 (4)°0.12 × 0.12 × 0.04 mm
β = 91.472 (5)°
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
10795 independent reflections
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
8342 reflections with I > 2σ(I)
Tmin = 0.621, Tmax = 0.746Rint = 0.037
20703 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03820 restraints
wR(F2) = 0.082H atoms treated by a mixture of independent and constrained refinement
S = 1.03Δρmax = 1.53 e Å3
10795 reflectionsΔρmin = 1.42 e Å3
562 parameters
Special details top

Experimental. One sulfate anion is located in an inversion centre and its O atoms are 1:1 disordered. One water molecule is disordered over two crystallographically equivalent positions bonded to neighbouring molecules.

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)
C10.4428 (4)0.2623 (4)0.5044 (2)0.0103 (7)
C20.3616 (4)0.2948 (4)0.5790 (2)0.0134 (8)
H2C0.32180.22150.60400.016*
H2D0.42830.35720.62200.016*
C30.6790 (4)0.0422 (3)0.2489 (3)0.0107 (7)
C40.6932 (5)0.0367 (4)0.3111 (3)0.0160 (8)
H4C0.63270.12100.29010.019*
H4D0.79520.03910.31720.019*
C50.7900 (4)0.3486 (4)0.0323 (3)0.0119 (8)
C60.8875 (5)0.2708 (4)0.0007 (3)0.0145 (8)
H6C0.87800.25450.06270.017*
H6D0.98960.31520.01780.017*
C70.5262 (4)0.6996 (4)0.1299 (2)0.0107 (7)
C80.6023 (4)0.7510 (4)0.0591 (3)0.0130 (8)
H8C0.53230.73600.01000.016*
H8D0.64390.84020.07620.016*
C90.2162 (4)0.5822 (4)0.3891 (2)0.0107 (7)
C100.1659 (5)0.6921 (4)0.3802 (3)0.0147 (8)
H10C0.05990.66700.36660.018*
H10D0.18680.75050.43410.018*
Cu10.57416 (5)0.15421 (5)0.38924 (3)0.01125 (10)
Cu20.71754 (6)0.16352 (5)0.12434 (3)0.01286 (11)
Cu30.68578 (5)0.53573 (4)0.08041 (3)0.00980 (10)
Cu40.35034 (5)0.64777 (4)0.24855 (3)0.00960 (10)
Cu50.28147 (5)0.40000 (4)0.44361 (3)0.01019 (10)
Gd10.48332 (2)0.356940 (17)0.242913 (12)0.00737 (5)
N10.4238 (4)0.3135 (3)0.4419 (2)0.0102 (6)
N20.2418 (4)0.3427 (3)0.5527 (2)0.0127 (7)
H2A0.23390.40650.59310.015*
H2B0.15570.28240.54680.015*
N30.6116 (4)0.1232 (3)0.2731 (2)0.0107 (6)
N40.6474 (4)0.0094 (3)0.3944 (2)0.0160 (7)
H4A0.72470.03060.43380.019*
H4B0.57570.05110.41040.019*
N50.7031 (4)0.3069 (3)0.0863 (2)0.0107 (6)
N60.8491 (4)0.1534 (3)0.0302 (2)0.0120 (7)
H6A0.93180.13710.04910.014*
H6B0.80330.09110.01280.014*
N70.5588 (4)0.6047 (3)0.1479 (2)0.0109 (6)
N80.7200 (4)0.6920 (3)0.0359 (2)0.0114 (7)
H8A0.80810.74390.05790.014*
H8B0.72190.67610.02150.014*
N90.2929 (4)0.5489 (3)0.3303 (2)0.0093 (6)
N100.2388 (4)0.7524 (3)0.3135 (2)0.0145 (7)
H10A0.30090.82680.33710.017*
H10B0.17090.76580.27790.017*
O10.4996 (3)0.2877 (3)0.37193 (17)0.0110 (6)
O20.5240 (3)0.1896 (3)0.50562 (17)0.0120 (6)
O30.6045 (3)0.1999 (3)0.21635 (17)0.0133 (6)
O40.7341 (3)0.0290 (3)0.17727 (17)0.0116 (6)
O50.6162 (3)0.3812 (3)0.11830 (17)0.0106 (5)
O60.7984 (3)0.4510 (3)0.00758 (17)0.0123 (6)
O70.4866 (3)0.5553 (3)0.21249 (17)0.0111 (6)
O80.4337 (3)0.7488 (3)0.16884 (18)0.0128 (6)
O90.3465 (3)0.4506 (3)0.34040 (17)0.0116 (6)
O100.1823 (3)0.5280 (3)0.45172 (17)0.0131 (6)
O110.2853 (3)0.1685 (3)0.22162 (18)0.0137 (6)
O120.2700 (3)0.3216 (3)0.14598 (17)0.0117 (6)
O130.1430 (3)0.1116 (3)0.08670 (18)0.0163 (6)
O140.0551 (3)0.2171 (3)0.20625 (19)0.0192 (7)
O150.7248 (3)0.4612 (3)0.30137 (18)0.0132 (6)
H15A0.768 (5)0.422 (4)0.326 (3)0.020*
H15B0.783 (4)0.494 (4)0.268 (3)0.020*
O160.8865 (3)0.5787 (3)0.1913 (2)0.0169 (6)
H16A0.958 (4)0.553 (5)0.180 (3)0.025*
H16B0.906 (6)0.652 (2)0.216 (3)0.025*
O170.1422 (3)0.5218 (3)0.15236 (18)0.0143 (6)
H17A0.159 (6)0.457 (3)0.157 (3)0.021*
H17B0.152 (5)0.525 (5)0.1022 (15)0.021*
O180.0721 (3)0.2527 (3)0.3772 (2)0.0168 (6)
H18A0.044 (5)0.185 (3)0.392 (3)0.025*
H18B0.058 (6)0.236 (5)0.3260 (13)0.025*
O190.5198 (10)0.0411 (8)0.0291 (5)0.038 (2)0.50
H19A0.467 (14)0.022 (8)0.044 (9)0.057*0.50
H19B0.584 (12)0.018 (13)0.002 (9)0.057*0.50
O200.3097 (3)0.0229 (3)0.3513 (2)0.0180 (6)
H20A0.244 (4)0.018 (5)0.384 (3)0.027*
H20B0.294 (6)0.063 (4)0.316 (3)0.027*
O210.8261 (3)0.3315 (3)0.3973 (2)0.0200 (7)
H21A0.908 (3)0.324 (5)0.388 (3)0.030*
H21B0.839 (6)0.382 (4)0.442 (2)0.030*
O220.9737 (4)0.8138 (3)0.2709 (2)0.0256 (8)
H22A0.979 (7)0.854 (5)0.3195 (18)0.038*
H22B0.986 (6)0.853 (5)0.232 (3)0.038*
O230.9396 (3)0.9108 (3)0.1348 (2)0.0157 (6)
H23A0.878 (4)0.947 (4)0.149 (3)0.024*
H23B1.012 (4)0.962 (4)0.124 (3)0.024*
O240.3414 (5)0.9426 (4)0.1254 (2)0.0394 (11)
H24A0.342 (8)1.004 (4)0.160 (3)0.059*
H24B0.375 (7)0.896 (5)0.148 (4)0.059*
O250.1631 (6)0.0366 (6)0.4923 (4)0.0226 (14)0.50
O260.0305 (7)0.0167 (6)0.5823 (4)0.0193 (13)0.50
O270.0504 (7)0.1033 (6)0.4772 (4)0.0191 (13)0.50
O280.0613 (7)0.1091 (6)0.4356 (4)0.0226 (14)0.50
S10.18270 (11)0.20142 (9)0.16434 (6)0.01093 (18)
S20.00000.00000.50000.0137 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0100 (17)0.0091 (18)0.0111 (18)0.0008 (14)0.0041 (15)0.0022 (15)
C20.016 (2)0.017 (2)0.0092 (18)0.0071 (17)0.0031 (16)0.0031 (16)
C30.0096 (17)0.0070 (17)0.0158 (19)0.0039 (14)0.0002 (15)0.0010 (15)
C40.024 (2)0.016 (2)0.0123 (19)0.0143 (18)0.0016 (17)0.0005 (16)
C50.0122 (18)0.0121 (19)0.0111 (18)0.0037 (15)0.0027 (15)0.0002 (15)
C60.018 (2)0.0111 (19)0.016 (2)0.0063 (16)0.0079 (17)0.0023 (16)
C70.0100 (18)0.0125 (19)0.0103 (18)0.0056 (15)0.0020 (15)0.0006 (15)
C80.0151 (19)0.015 (2)0.0124 (19)0.0073 (16)0.0021 (16)0.0066 (16)
C90.0105 (18)0.0129 (19)0.0102 (18)0.0060 (15)0.0020 (15)0.0013 (15)
C100.020 (2)0.019 (2)0.0112 (19)0.0135 (18)0.0077 (16)0.0055 (16)
Cu10.0157 (2)0.0127 (2)0.0094 (2)0.0094 (2)0.00384 (19)0.00395 (19)
Cu20.0180 (3)0.0114 (2)0.0137 (2)0.0090 (2)0.0091 (2)0.00556 (19)
Cu30.0116 (2)0.0101 (2)0.0097 (2)0.00515 (19)0.00447 (18)0.00352 (18)
Cu40.0116 (2)0.0092 (2)0.0108 (2)0.00630 (18)0.00394 (18)0.00369 (18)
Cu50.0120 (2)0.0129 (2)0.0093 (2)0.00761 (19)0.00493 (18)0.00459 (18)
Gd10.00831 (9)0.00820 (9)0.00749 (9)0.00450 (7)0.00305 (7)0.00269 (7)
N10.0133 (16)0.0115 (16)0.0081 (15)0.0061 (13)0.0055 (13)0.0030 (13)
N20.0118 (16)0.0159 (17)0.0119 (16)0.0054 (14)0.0041 (13)0.0043 (14)
N30.0151 (16)0.0088 (15)0.0110 (16)0.0066 (13)0.0022 (13)0.0037 (13)
N40.0204 (18)0.0179 (18)0.0165 (18)0.0130 (15)0.0079 (15)0.0086 (15)
N50.0131 (16)0.0114 (16)0.0094 (15)0.0073 (13)0.0038 (13)0.0004 (13)
N60.0129 (16)0.0123 (16)0.0127 (16)0.0074 (13)0.0005 (13)0.0010 (13)
N70.0131 (16)0.0096 (16)0.0113 (16)0.0040 (13)0.0033 (13)0.0039 (13)
N80.0126 (16)0.0135 (16)0.0096 (15)0.0058 (13)0.0052 (13)0.0021 (13)
N90.0110 (15)0.0105 (15)0.0107 (15)0.0088 (13)0.0011 (13)0.0039 (13)
N100.0147 (17)0.0115 (17)0.0200 (18)0.0071 (14)0.0050 (14)0.0042 (14)
O10.0132 (14)0.0152 (14)0.0104 (13)0.0109 (12)0.0064 (11)0.0059 (11)
O20.0162 (14)0.0146 (14)0.0095 (13)0.0098 (12)0.0025 (11)0.0053 (11)
O30.0190 (15)0.0165 (15)0.0105 (14)0.0109 (12)0.0081 (12)0.0085 (12)
O40.0142 (14)0.0115 (13)0.0123 (14)0.0079 (11)0.0055 (11)0.0034 (11)
O50.0122 (13)0.0129 (14)0.0099 (13)0.0073 (11)0.0078 (11)0.0041 (11)
O60.0169 (14)0.0127 (14)0.0103 (13)0.0072 (12)0.0072 (11)0.0046 (11)
O70.0136 (14)0.0121 (14)0.0128 (14)0.0075 (11)0.0091 (11)0.0091 (11)
O80.0139 (14)0.0111 (14)0.0168 (15)0.0066 (11)0.0062 (12)0.0063 (12)
O90.0176 (14)0.0119 (14)0.0110 (13)0.0117 (12)0.0062 (11)0.0051 (11)
O100.0176 (15)0.0157 (14)0.0110 (14)0.0118 (12)0.0059 (11)0.0040 (11)
O110.0149 (14)0.0136 (14)0.0139 (14)0.0043 (12)0.0006 (12)0.0056 (12)
O120.0131 (14)0.0114 (14)0.0109 (13)0.0031 (11)0.0001 (11)0.0032 (11)
O130.0203 (16)0.0161 (15)0.0109 (14)0.0040 (12)0.0018 (12)0.0002 (12)
O140.0133 (15)0.0287 (18)0.0146 (15)0.0049 (13)0.0022 (12)0.0019 (13)
O150.0115 (14)0.0196 (16)0.0104 (14)0.0046 (12)0.0046 (11)0.0069 (12)
O160.0156 (15)0.0180 (16)0.0182 (16)0.0069 (13)0.0048 (13)0.0019 (13)
O170.0191 (15)0.0162 (15)0.0096 (14)0.0073 (13)0.0010 (12)0.0040 (12)
O180.0173 (15)0.0178 (16)0.0153 (15)0.0052 (13)0.0029 (13)0.0024 (13)
O190.030 (4)0.051 (6)0.023 (4)0.004 (4)0.005 (3)0.006 (4)
O200.0184 (16)0.0172 (16)0.0211 (17)0.0057 (13)0.0070 (13)0.0082 (13)
O210.0172 (16)0.0308 (19)0.0140 (15)0.0139 (15)0.0002 (13)0.0015 (13)
O220.0332 (19)0.031 (2)0.0196 (17)0.0192 (17)0.0003 (16)0.0064 (15)
O230.0125 (15)0.0154 (15)0.0201 (16)0.0056 (12)0.0052 (13)0.0016 (13)
O240.075 (3)0.031 (2)0.0205 (19)0.038 (2)0.0148 (19)0.0066 (16)
O250.010 (3)0.037 (4)0.024 (3)0.005 (3)0.005 (3)0.016 (3)
O260.024 (3)0.023 (3)0.014 (3)0.008 (3)0.003 (3)0.011 (3)
O270.022 (3)0.016 (3)0.025 (3)0.011 (3)0.004 (3)0.010 (3)
O280.031 (4)0.011 (3)0.021 (3)0.002 (3)0.005 (3)0.002 (3)
S10.0110 (4)0.0122 (5)0.0094 (4)0.0025 (4)0.0014 (4)0.0025 (4)
S20.0138 (7)0.0130 (7)0.0156 (7)0.0059 (6)0.0005 (6)0.0025 (6)
Geometric parameters (Å, º) top
C1—N11.288 (5)Gd1—O122.452 (3)
C1—O21.292 (5)Gd1—S13.0789 (12)
C1—C21.505 (5)N1—O11.397 (4)
C2—N21.484 (5)N2—H2A0.9200
C2—H2C0.9900N2—H2B0.9200
C2—H2D0.9900N3—O31.394 (4)
C3—N31.288 (5)N4—H4A0.9200
C3—O41.291 (5)N4—H4B0.9200
C3—C41.495 (6)N5—O51.397 (4)
C4—N41.489 (5)N6—H6A0.9200
C4—H4C0.9900N6—H6B0.9200
C4—H4D0.9900N7—O71.391 (4)
C5—N51.290 (5)N8—H8A0.9200
C5—O61.295 (5)N8—H8B0.9200
C5—C61.510 (5)N9—O91.396 (4)
C6—N61.483 (5)N10—H10A0.9200
C6—H6C0.9900N10—H10B0.9200
C6—H6D0.9900O11—S11.499 (3)
C7—N71.293 (5)O12—S11.502 (3)
C7—O81.299 (5)O13—S11.461 (3)
C7—C81.500 (5)O14—S11.454 (3)
C8—N81.492 (5)O15—H15A0.829 (19)
C8—H8C0.9900O15—H15B0.843 (19)
C8—H8D0.9900O16—H16A0.827 (19)
C9—O101.287 (5)O16—H16B0.841 (19)
C9—N91.289 (5)O17—H17A0.817 (19)
C9—C101.499 (5)O17—H17B0.827 (19)
C10—N101.476 (5)O18—H18A0.836 (19)
C10—H10C0.9900O18—H18B0.819 (19)
C10—H10D0.9900O19—H19A0.85 (2)
Cu1—N31.918 (3)O19—H19B0.84 (2)
Cu1—O11.922 (3)O20—H20A0.828 (19)
Cu1—O21.963 (3)O20—H20B0.835 (19)
Cu1—N41.992 (3)O21—H21A0.833 (19)
Cu2—N51.899 (3)O21—H21B0.831 (19)
Cu2—O31.922 (3)O22—H22A0.84 (2)
Cu2—O41.937 (3)O22—H22B0.838 (19)
Cu2—N62.014 (3)O23—H23A0.829 (19)
Cu2—O192.384 (9)O23—H23B0.833 (19)
Cu3—N71.900 (3)O24—H24A0.83 (2)
Cu3—O61.939 (3)O24—H24B0.83 (2)
Cu3—O51.943 (3)O25—S21.525 (6)
Cu3—N82.007 (3)O25—O26i1.676 (9)
Cu4—N91.892 (3)O25—O28i1.786 (9)
Cu4—O81.934 (3)O26—S21.408 (6)
Cu4—O71.940 (3)O26—O28i1.566 (9)
Cu4—N102.009 (3)O26—O27i1.631 (9)
Cu5—N11.893 (3)O26—O25i1.676 (9)
Cu5—O91.930 (3)O27—S21.497 (6)
Cu5—O101.949 (3)O27—O26i1.631 (9)
Cu5—N22.003 (3)O27—O28i1.734 (9)
Cu5—O182.358 (3)O28—S21.469 (6)
Gd1—O12.378 (3)O28—O26i1.566 (9)
Gd1—O92.384 (3)O28—O27i1.734 (9)
Gd1—O32.390 (3)O28—O25i1.786 (9)
Gd1—O152.398 (3)S2—O26i1.408 (6)
Gd1—O72.417 (3)S2—O28i1.469 (6)
Gd1—O52.434 (3)S2—O27i1.497 (6)
Gd1—O112.449 (3)S2—O25i1.525 (6)
N1—C1—O2124.8 (4)C3—N3—Cu1118.4 (3)
N1—C1—C2114.1 (3)O3—N3—Cu1125.0 (2)
O2—C1—C2121.1 (3)C4—N4—Cu1110.4 (2)
N2—C2—C1109.9 (3)C4—N4—H4A109.6
N2—C2—H2C109.7Cu1—N4—H4A109.6
C1—C2—H2C109.7C4—N4—H4B109.6
N2—C2—H2D109.7Cu1—N4—H4B109.6
C1—C2—H2D109.7H4A—N4—H4B108.1
H2C—C2—H2D108.2C5—N5—O5115.2 (3)
N3—C3—O4124.0 (4)C5—N5—Cu2118.8 (3)
N3—C3—C4115.1 (4)O5—N5—Cu2125.7 (2)
O4—C3—C4120.8 (3)C6—N6—Cu2109.6 (2)
N4—C4—C3111.5 (3)C6—N6—H6A109.8
N4—C4—H4C109.3Cu2—N6—H6A109.8
C3—C4—H4C109.3C6—N6—H6B109.8
N4—C4—H4D109.3Cu2—N6—H6B109.8
C3—C4—H4D109.3H6A—N6—H6B108.2
H4C—C4—H4D108.0C7—N7—O7115.7 (3)
N5—C5—O6124.0 (4)C7—N7—Cu3119.1 (3)
N5—C5—C6115.5 (4)O7—N7—Cu3125.1 (2)
O6—C5—C6120.5 (3)C8—N8—Cu3109.7 (2)
N6—C6—C5110.7 (3)C8—N8—H8A109.7
N6—C6—H6C109.5Cu3—N8—H8A109.7
C5—C6—H6C109.5C8—N8—H8B109.7
N6—C6—H6D109.5Cu3—N8—H8B109.7
C5—C6—H6D109.5H8A—N8—H8B108.2
H6C—C6—H6D108.1C9—N9—O9115.4 (3)
N7—C7—O8123.7 (4)C9—N9—Cu4119.5 (3)
N7—C7—C8115.4 (3)O9—N9—Cu4124.3 (2)
O8—C7—C8120.8 (3)C10—N10—Cu4110.2 (2)
N8—C8—C7109.7 (3)C10—N10—H10A109.6
N8—C8—H8C109.7Cu4—N10—H10A109.6
C7—C8—H8C109.7C10—N10—H10B109.6
N8—C8—H8D109.7Cu4—N10—H10B109.6
C7—C8—H8D109.7H10A—N10—H10B108.1
H8C—C8—H8D108.2N1—O1—Cu1106.2 (2)
O10—C9—N9124.5 (4)N1—O1—Gd1125.7 (2)
O10—C9—C10120.4 (3)Cu1—O1—Gd1126.08 (13)
N9—C9—C10115.0 (3)C1—O2—Cu1104.7 (2)
N10—C10—C9111.0 (3)N3—O3—Cu2108.4 (2)
N10—C10—H10C109.4N3—O3—Gd1122.5 (2)
C9—C10—H10C109.4Cu2—O3—Gd1128.98 (13)
N10—C10—H10D109.4C3—O4—Cu2107.2 (2)
C9—C10—H10D109.4N5—O5—Cu3107.3 (2)
H10C—C10—H10D108.0N5—O5—Gd1123.8 (2)
N3—Cu1—O190.87 (12)Cu3—O5—Gd1123.85 (13)
N3—Cu1—O2175.99 (13)C5—O6—Cu3107.0 (2)
O1—Cu1—O285.77 (11)N7—O7—Cu4107.7 (2)
N3—Cu1—N483.56 (14)N7—O7—Gd1124.1 (2)
O1—Cu1—N4174.05 (14)Cu4—O7—Gd1125.92 (13)
O2—Cu1—N499.71 (13)C7—O8—Cu4107.4 (2)
N5—Cu2—O389.47 (13)N9—O9—Cu5107.9 (2)
N5—Cu2—O4172.78 (13)N9—O9—Gd1125.5 (2)
O3—Cu2—O484.78 (12)Cu5—O9—Gd1126.56 (13)
N5—Cu2—N683.36 (14)C9—O10—Cu5106.9 (2)
O3—Cu2—N6171.16 (13)S1—O11—Gd199.67 (14)
O4—Cu2—N6101.95 (12)S1—O12—Gd199.47 (14)
N5—Cu2—O1991.3 (2)Gd1—O15—H15A117 (4)
O3—Cu2—O1996.8 (2)Gd1—O15—H15B116 (3)
O4—Cu2—O1993.7 (2)H15A—O15—H15B106 (5)
N6—Cu2—O1988.6 (2)H16A—O16—H16B115 (5)
N7—Cu3—O6174.10 (14)H17A—O17—H17B103 (5)
N7—Cu3—O591.33 (13)Cu5—O18—H18A120 (4)
O6—Cu3—O584.72 (11)Cu5—O18—H18B121 (4)
N7—Cu3—N882.58 (14)H18A—O18—H18B104 (5)
O6—Cu3—N8100.68 (12)Cu2—O19—H19A117 (10)
O5—Cu3—N8169.71 (13)Cu2—O19—H19B85 (10)
N9—Cu4—O8172.80 (13)H19A—O19—H19B106 (10)
N9—Cu4—O789.44 (12)H20A—O20—H20B108 (5)
O8—Cu4—O785.18 (11)H21A—O21—H21B104 (5)
N9—Cu4—N1083.29 (14)H22A—O22—H22B117 (6)
O8—Cu4—N10100.90 (13)H23A—O23—H23B108 (5)
O7—Cu4—N10165.58 (14)H24A—O24—H24B110 (7)
N1—Cu5—O989.27 (13)S2—O25—O26i51.9 (3)
N1—Cu5—O10164.04 (14)S2—O25—O28i52.0 (3)
O9—Cu5—O1085.19 (11)O26i—O25—O28i88.4 (4)
N1—Cu5—N282.98 (14)S2—O26—O28i58.9 (3)
O9—Cu5—N2171.77 (13)S2—O26—O27i58.5 (3)
O10—Cu5—N2101.56 (13)O28i—O26—O27i97.6 (5)
N1—Cu5—O18104.10 (13)S2—O26—O25i58.5 (3)
O9—Cu5—O1893.75 (12)O28i—O26—O25i95.6 (5)
O10—Cu5—O1891.21 (12)O27i—O26—O25i92.7 (5)
N2—Cu5—O1890.84 (13)S2—O27—O26i53.3 (3)
O1—Gd1—O971.39 (9)S2—O27—O28i53.5 (3)
O1—Gd1—O373.93 (9)O26i—O27—O28i91.6 (4)
O9—Gd1—O3144.53 (9)S2—O28—O26i55.2 (3)
O1—Gd1—O1575.79 (10)S2—O28—O27i55.0 (3)
O9—Gd1—O15100.54 (10)O26i—O28—O27i93.4 (5)
O3—Gd1—O1577.69 (10)S2—O28—O25i54.8 (3)
O1—Gd1—O7131.69 (10)O26i—O28—O25i91.7 (5)
O9—Gd1—O770.63 (9)O27i—O28—O25i85.7 (4)
O3—Gd1—O7142.29 (9)O14—S1—O13111.29 (18)
O15—Gd1—O782.96 (10)O14—S1—O11111.16 (18)
O1—Gd1—O5139.87 (9)O13—S1—O11111.29 (18)
O9—Gd1—O5143.49 (9)O14—S1—O12109.85 (18)
O3—Gd1—O571.44 (9)O13—S1—O12109.95 (17)
O15—Gd1—O577.59 (10)O11—S1—O12102.99 (17)
O7—Gd1—O572.97 (9)O14—S1—Gd1118.79 (14)
O1—Gd1—O1177.78 (10)O13—S1—Gd1129.90 (13)
O9—Gd1—O1189.09 (10)O11—S1—Gd151.64 (12)
O3—Gd1—O1176.49 (10)O12—S1—Gd151.76 (11)
O15—Gd1—O11147.13 (10)O26i—S2—O26180.000 (2)
O7—Gd1—O11129.66 (9)O26i—S2—O28i114.1 (4)
O5—Gd1—O11112.42 (10)O26—S2—O28i65.9 (4)
O1—Gd1—O12128.79 (9)O26i—S2—O2865.9 (4)
O9—Gd1—O1283.76 (10)O26—S2—O28114.1 (4)
O3—Gd1—O12113.23 (10)O28i—S2—O28180.000 (1)
O15—Gd1—O12154.38 (10)O26i—S2—O27i111.8 (4)
O7—Gd1—O1274.62 (9)O26—S2—O27i68.2 (4)
O5—Gd1—O1284.04 (9)O28i—S2—O27i108.4 (4)
O11—Gd1—O1257.27 (9)O28—S2—O27i71.6 (4)
O1—Gd1—S1102.59 (7)O26i—S2—O2768.2 (4)
O9—Gd1—S183.57 (8)O26—S2—O27111.8 (4)
O3—Gd1—S197.01 (8)O28i—S2—O2771.6 (4)
O15—Gd1—S1174.68 (8)O28—S2—O27108.4 (4)
O7—Gd1—S1101.67 (7)O27i—S2—O27179.998 (2)
O5—Gd1—S1101.15 (7)O26i—S2—O25i110.4 (4)
O11—Gd1—S128.69 (7)O26—S2—O25i69.6 (4)
O12—Gd1—S128.76 (7)O28i—S2—O25i106.8 (4)
C1—N1—O1116.0 (3)O28—S2—O25i73.2 (4)
C1—N1—Cu5119.7 (3)O27i—S2—O25i104.8 (3)
O1—N1—Cu5123.8 (2)O27—S2—O25i75.2 (3)
C2—N2—Cu5109.5 (2)O26i—S2—O2569.6 (4)
C2—N2—H2A109.8O26—S2—O25110.4 (4)
Cu5—N2—H2A109.8O28i—S2—O2573.2 (4)
C2—N2—H2B109.8O28—S2—O25106.8 (4)
Cu5—N2—H2B109.8O27i—S2—O2575.2 (3)
H2A—N2—H2B108.2O27—S2—O25104.8 (3)
C3—N3—O3114.8 (3)O25i—S2—O25179.999 (1)
N1—C1—C2—N219.4 (5)C6—C5—O6—Cu3168.7 (3)
O2—C1—C2—N2160.9 (4)O5—Cu3—O6—C511.4 (3)
N3—C3—C4—N49.7 (5)N8—Cu3—O6—C5177.5 (3)
O4—C3—C4—N4169.1 (4)C7—N7—O7—Cu43.1 (4)
N5—C5—C6—N66.5 (5)Cu3—N7—O7—Cu4171.48 (19)
O6—C5—C6—N6174.7 (4)C7—N7—O7—Gd1166.8 (3)
N7—C7—C8—N810.4 (5)Cu3—N7—O7—Gd17.8 (4)
O8—C7—C8—N8170.1 (4)N9—Cu4—O7—N7179.2 (2)
O10—C9—C10—N10169.5 (4)O8—Cu4—O7—N74.0 (2)
N9—C9—C10—N1010.7 (5)N10—Cu4—O7—N7119.7 (5)
O2—C1—N1—O10.9 (6)N9—Cu4—O7—Gd117.44 (18)
C2—C1—N1—O1178.8 (3)O8—Cu4—O7—Gd1167.35 (18)
O2—C1—N1—Cu5171.4 (3)N10—Cu4—O7—Gd177.0 (6)
C2—C1—N1—Cu58.9 (5)O1—Gd1—O7—N7139.7 (2)
O9—Cu5—N1—C1174.6 (3)O9—Gd1—O7—N7179.7 (3)
O10—Cu5—N1—C1105.0 (5)O3—Gd1—O7—N716.6 (4)
N2—Cu5—N1—C12.7 (3)O15—Gd1—O7—N775.9 (3)
O18—Cu5—N1—C191.8 (3)O5—Gd1—O7—N73.2 (3)
O9—Cu5—N1—O113.7 (3)O11—Gd1—O7—N7108.6 (3)
O10—Cu5—N1—O183.3 (6)O12—Gd1—O7—N791.6 (3)
N2—Cu5—N1—O1169.1 (3)S1—Gd1—O7—N7101.5 (3)
O18—Cu5—N1—O180.0 (3)O1—Gd1—O7—Cu459.6 (2)
C1—C2—N2—Cu520.4 (4)O9—Gd1—O7—Cu419.57 (16)
N1—Cu5—N2—C213.2 (3)O3—Gd1—O7—Cu4177.35 (13)
O10—Cu5—N2—C2151.3 (3)O15—Gd1—O7—Cu4123.38 (18)
O18—Cu5—N2—C2117.3 (3)O5—Gd1—O7—Cu4157.50 (19)
O4—C3—N3—O31.5 (6)O11—Gd1—O7—Cu452.2 (2)
C4—C3—N3—O3177.3 (3)O12—Gd1—O7—Cu469.12 (17)
O4—C3—N3—Cu1166.6 (3)S1—Gd1—O7—Cu459.26 (17)
C4—C3—N3—Cu112.2 (5)N7—C7—O8—Cu44.0 (5)
O1—Cu1—N3—C3173.9 (3)C8—C7—O8—Cu4175.5 (3)
N4—Cu1—N3—C38.3 (3)O7—Cu4—O8—C74.3 (3)
O1—Cu1—N3—O310.4 (3)N10—Cu4—O8—C7171.1 (3)
N4—Cu1—N3—O3171.7 (3)C9—N9—O9—Cu50.1 (4)
C3—C4—N4—Cu13.1 (4)Cu4—N9—O9—Cu5169.67 (18)
N3—Cu1—N4—C42.1 (3)C9—N9—O9—Gd1177.1 (3)
O2—Cu1—N4—C4179.7 (3)Cu4—N9—O9—Gd113.2 (4)
O6—C5—N5—O50.5 (6)N1—Cu5—O9—N9163.2 (2)
C6—C5—N5—O5178.2 (3)O10—Cu5—O9—N91.8 (2)
O6—C5—N5—Cu2173.8 (3)O18—Cu5—O9—N992.7 (2)
C6—C5—N5—Cu25.0 (5)N1—Cu5—O9—Gd119.71 (19)
O3—Cu2—N5—C5164.3 (3)O10—Cu5—O9—Gd1175.28 (18)
N6—Cu2—N5—C510.5 (3)O18—Cu5—O9—Gd184.38 (17)
O19—Cu2—N5—C599.0 (4)O1—Gd1—O9—N9167.0 (3)
O3—Cu2—N5—O58.2 (3)O3—Gd1—O9—N9179.6 (2)
N6—Cu2—N5—O5176.9 (3)O15—Gd1—O9—N996.1 (3)
O19—Cu2—N5—O588.5 (4)O7—Gd1—O9—N917.5 (3)
C5—C6—N6—Cu213.7 (4)O5—Gd1—O9—N912.8 (4)
N5—Cu2—N6—C613.0 (3)O11—Gd1—O9—N9115.5 (3)
O4—Cu2—N6—C6162.0 (3)O12—Gd1—O9—N958.4 (3)
O19—Cu2—N6—C6104.5 (3)S1—Gd1—O9—N987.3 (3)
O8—C7—N7—O70.6 (6)O1—Gd1—O9—Cu516.40 (16)
C8—C7—N7—O7178.8 (3)O3—Gd1—O9—Cu53.8 (3)
O8—C7—N7—Cu3175.6 (3)O15—Gd1—O9—Cu587.37 (18)
C8—C7—N7—Cu33.9 (5)O7—Gd1—O9—Cu5166.0 (2)
O5—Cu3—N7—C7159.6 (3)O5—Gd1—O9—Cu5170.70 (13)
N8—Cu3—N7—C712.1 (3)O11—Gd1—O9—Cu561.00 (18)
O5—Cu3—N7—O714.8 (3)O12—Gd1—O9—Cu5118.17 (18)
N8—Cu3—N7—O7173.5 (3)S1—Gd1—O9—Cu589.23 (17)
C7—C8—N8—Cu318.6 (4)N9—C9—O10—Cu54.6 (5)
N7—Cu3—N8—C816.6 (3)C10—C9—O10—Cu5175.6 (3)
O6—Cu3—N8—C8158.4 (3)N1—Cu5—O10—C966.9 (6)
O5—Cu3—N8—C837.5 (8)O9—Cu5—O10—C93.2 (3)
O10—C9—N9—O93.4 (6)N2—Cu5—O10—C9172.0 (3)
C10—C9—N9—O9176.8 (3)O18—Cu5—O10—C996.9 (3)
O10—C9—N9—Cu4173.5 (3)O1—Gd1—O11—S1149.37 (16)
C10—C9—N9—Cu46.6 (5)O9—Gd1—O11—S178.22 (15)
O7—Cu4—N9—C9166.8 (3)O3—Gd1—O11—S1134.48 (16)
N10—Cu4—N9—C90.7 (3)O15—Gd1—O11—S1173.57 (14)
O7—Cu4—N9—O92.4 (3)O7—Gd1—O11—S114.6 (2)
N10—Cu4—N9—O9169.9 (3)O5—Gd1—O11—S171.43 (16)
C9—C10—N10—Cu49.6 (4)O12—Gd1—O11—S14.94 (12)
N9—Cu4—N10—C105.3 (3)O1—Gd1—O12—S128.01 (19)
O8—Cu4—N10—C10179.3 (3)O9—Gd1—O12—S188.02 (14)
O7—Cu4—N10—C1065.5 (6)O3—Gd1—O12—S159.61 (16)
C1—N1—O1—Cu112.1 (4)O15—Gd1—O12—S1170.60 (17)
Cu5—N1—O1—Cu1159.95 (19)O7—Gd1—O12—S1159.60 (16)
C1—N1—O1—Gd1176.8 (3)O5—Gd1—O12—S1126.46 (15)
Cu5—N1—O1—Gd14.8 (4)O11—Gd1—O12—S14.93 (12)
N3—Cu1—O1—N1164.2 (2)Gd1—O11—S1—O14110.62 (17)
O2—Cu1—O1—N113.6 (2)Gd1—O11—S1—O13124.72 (16)
N3—Cu1—O1—Gd10.48 (18)Gd1—O11—S1—O126.97 (17)
O2—Cu1—O1—Gd1178.29 (18)Gd1—O12—S1—O14111.55 (16)
O9—Gd1—O1—N16.1 (3)Gd1—O12—S1—O13125.64 (15)
O3—Gd1—O1—N1166.4 (3)Gd1—O12—S1—O116.95 (17)
O15—Gd1—O1—N1112.6 (3)O1—Gd1—S1—O1464.51 (17)
O7—Gd1—O1—N145.8 (3)O9—Gd1—S1—O144.74 (17)
O5—Gd1—O1—N1162.5 (2)O3—Gd1—S1—O14139.54 (17)
O11—Gd1—O1—N187.1 (3)O7—Gd1—S1—O1473.40 (17)
O12—Gd1—O1—N159.2 (3)O5—Gd1—S1—O14148.08 (17)
S1—Gd1—O1—N172.6 (3)O11—Gd1—S1—O1495.2 (2)
O9—Gd1—O1—Cu1167.9 (2)O12—Gd1—S1—O1493.5 (2)
O3—Gd1—O1—Cu14.59 (16)O1—Gd1—S1—O13117.34 (18)
O15—Gd1—O1—Cu185.61 (17)O9—Gd1—S1—O13173.41 (18)
O7—Gd1—O1—Cu1152.36 (14)O3—Gd1—S1—O1342.31 (18)
O5—Gd1—O1—Cu135.7 (3)O7—Gd1—S1—O13104.76 (18)
O11—Gd1—O1—Cu174.67 (17)O5—Gd1—S1—O1330.07 (18)
O12—Gd1—O1—Cu1102.57 (17)O11—Gd1—S1—O1386.7 (2)
S1—Gd1—O1—Cu189.18 (16)O12—Gd1—S1—O1384.7 (2)
N1—C1—O2—Cu110.4 (5)O1—Gd1—S1—O1130.68 (16)
C2—C1—O2—Cu1169.9 (3)O9—Gd1—S1—O1199.93 (16)
O1—Cu1—O2—C113.1 (3)O3—Gd1—S1—O1144.35 (16)
N4—Cu1—O2—C1164.6 (3)O7—Gd1—S1—O11168.59 (16)
C3—N3—O3—Cu25.3 (4)O5—Gd1—S1—O11116.73 (16)
Cu1—N3—O3—Cu2158.63 (19)O12—Gd1—S1—O11171.3 (2)
C3—N3—O3—Gd1179.0 (3)O1—Gd1—S1—O12157.97 (15)
Cu1—N3—O3—Gd117.0 (4)O9—Gd1—S1—O1288.72 (16)
N5—Cu2—O3—N3168.5 (2)O3—Gd1—S1—O12127.00 (16)
O4—Cu2—O3—N37.1 (2)O7—Gd1—S1—O1220.07 (16)
O19—Cu2—O3—N3100.3 (3)O5—Gd1—S1—O1254.61 (16)
N5—Cu2—O3—Gd16.7 (2)O11—Gd1—S1—O12171.3 (2)
O4—Cu2—O3—Gd1177.62 (19)O27i—O26—S2—O28i123.5 (4)
O19—Cu2—O3—Gd184.5 (3)O25i—O26—S2—O28i120.3 (5)
O1—Gd1—O3—N311.4 (3)O28i—O26—S2—O28180.000 (1)
O9—Gd1—O3—N31.0 (4)O27i—O26—S2—O2856.5 (4)
O15—Gd1—O3—N390.0 (3)O25i—O26—S2—O2859.7 (5)
O7—Gd1—O3—N3150.8 (2)O28i—O26—S2—O27i123.5 (4)
O5—Gd1—O3—N3170.8 (3)O25i—O26—S2—O27i116.3 (4)
O11—Gd1—O3—N369.5 (3)O28i—O26—S2—O2756.5 (4)
O12—Gd1—O3—N3114.5 (3)O27i—O26—S2—O27180.000 (3)
S1—Gd1—O3—N389.7 (3)O25i—O26—S2—O2763.7 (4)
O1—Gd1—O3—Cu2163.3 (2)O28i—O26—S2—O25i120.3 (5)
O9—Gd1—O3—Cu2175.68 (14)O27i—O26—S2—O25i116.3 (4)
O15—Gd1—O3—Cu284.74 (19)O28i—O26—S2—O2559.7 (5)
O7—Gd1—O3—Cu223.9 (3)O27i—O26—S2—O2563.7 (4)
O5—Gd1—O3—Cu23.88 (17)O25i—O26—S2—O25180.000 (2)
O11—Gd1—O3—Cu2115.8 (2)O27i—O28—S2—O26i125.2 (4)
O12—Gd1—O3—Cu270.9 (2)O25i—O28—S2—O26i122.3 (4)
S1—Gd1—O3—Cu295.57 (18)O26i—O28—S2—O26180.0
N3—C3—O4—Cu27.3 (5)O27i—O28—S2—O2654.8 (4)
C4—C3—O4—Cu2171.4 (3)O25i—O28—S2—O2657.7 (4)
O3—Cu2—O4—C37.7 (3)O26i—O28—S2—O27i125.2 (4)
N6—Cu2—O4—C3166.5 (3)O25i—O28—S2—O27i112.5 (4)
O19—Cu2—O4—C3104.1 (3)O26i—O28—S2—O2754.8 (4)
C5—N5—O5—Cu39.3 (4)O27i—O28—S2—O27179.998 (2)
Cu2—N5—O5—Cu3163.48 (19)O25i—O28—S2—O2767.5 (4)
C5—N5—O5—Gd1165.0 (3)O26i—O28—S2—O25i122.3 (4)
Cu2—N5—O5—Gd17.7 (4)O27i—O28—S2—O25i112.5 (4)
N7—Cu3—O5—N5173.2 (2)O26i—O28—S2—O2557.7 (4)
O6—Cu3—O5—N511.2 (2)O27i—O28—S2—O2567.5 (4)
N8—Cu3—O5—N5133.4 (7)O25i—O28—S2—O25180.001 (1)
N7—Cu3—O5—Gd117.41 (17)O28i—O27—S2—O26i126.6 (4)
O6—Cu3—O5—Gd1166.97 (16)O26i—O27—S2—O26180.000 (3)
N8—Cu3—O5—Gd170.9 (8)O28i—O27—S2—O2653.4 (4)
O1—Gd1—O5—N529.5 (3)O26i—O27—S2—O28i126.6 (4)
O9—Gd1—O5—N5169.9 (2)O26i—O27—S2—O2853.4 (4)
O3—Gd1—O5—N52.1 (2)O28i—O27—S2—O28180.000 (2)
O15—Gd1—O5—N578.9 (3)O26i—O27—S2—O25i119.6 (4)
O7—Gd1—O5—N5165.3 (3)O28i—O27—S2—O25i113.8 (4)
O11—Gd1—O5—N568.2 (3)O26i—O27—S2—O2560.4 (4)
O12—Gd1—O5—N5119.0 (3)O28i—O27—S2—O2566.2 (4)
S1—Gd1—O5—N595.8 (3)O28i—O25—S2—O26i124.5 (4)
O1—Gd1—O5—Cu3122.28 (16)O26i—O25—S2—O26180.000 (2)
O9—Gd1—O5—Cu318.1 (3)O28i—O25—S2—O2655.5 (4)
O3—Gd1—O5—Cu3153.90 (18)O26i—O25—S2—O28i124.5 (4)
O15—Gd1—O5—Cu372.91 (16)O26i—O25—S2—O2855.5 (4)
O7—Gd1—O5—Cu313.44 (14)O28i—O25—S2—O28180.0
O11—Gd1—O5—Cu3140.00 (14)O26i—O25—S2—O27i120.5 (4)
O12—Gd1—O5—Cu389.14 (16)O28i—O25—S2—O27i114.9 (4)
S1—Gd1—O5—Cu3112.37 (14)O26i—O25—S2—O2759.5 (4)
N5—C5—O6—Cu39.9 (5)O28i—O25—S2—O2765.1 (4)
Symmetry code: (i) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···O15ii0.922.052.934 (5)162
N2—H2B···O270.922.533.406 (8)159
N2—H2B···O28i0.922.042.835 (7)144
N4—H4B···O2iii0.922.313.165 (5)155
N4—H4A···O25iii0.921.972.765 (7)143
N4—H4A···O27iv0.922.153.007 (7)155
N6—H6A···O13iv0.922.213.127 (5)174
N6—H6B···O24v0.922.182.948 (5)140
N8—H8B···O12v0.922.032.933 (4)168
N8—H8A···O230.922.173.008 (5)152
N10—H10A···O20vi0.922.222.969 (5)138
N10—H10B···O22vii0.922.122.914 (5)145
O15—H15B···O160.84 (2)1.87 (2)2.700 (4)170 (5)
O15—H15A···O210.83 (2)1.85 (2)2.663 (4)166 (5)
O16—H16A···O17iv0.83 (2)1.95 (2)2.767 (4)170 (5)
O16—H16B···O220.84 (2)1.87 (2)2.702 (5)173 (5)
O17—H17B···O6v0.83 (2)1.90 (2)2.722 (4)171 (5)
O17—H17A···O120.82 (2)2.11 (3)2.880 (4)158 (5)
O18—H18B···O140.82 (2)1.92 (2)2.728 (4)171 (5)
O18—H18A···O26i0.84 (2)2.03 (2)2.840 (7)164 (5)
O18—H18A···O270.84 (2)1.92 (4)2.639 (7)144 (5)
O19—H19A···O24viii0.85 (2)1.83 (10)2.524 (10)138 (13)
O19—H19B···O24v0.84 (2)2.28 (13)2.879 (9)128 (14)
O20—H20B···O110.84 (2)2.12 (2)2.947 (4)172 (5)
O20—H20A···O250.83 (2)1.94 (3)2.720 (7)156 (5)
O20—H20A···O26i0.83 (2)2.13 (3)2.903 (7)154 (5)
O21—H21B···O10ii0.83 (2)1.91 (2)2.717 (4)164 (6)
O21—H21A···O18iv0.83 (2)1.96 (3)2.755 (4)160 (6)
O22—H22B···O230.84 (2)1.89 (3)2.689 (5)159 (6)
O22—H22A···O26ii0.84 (2)2.19 (3)2.974 (8)157 (6)
O22—H22A···O28ix0.84 (2)1.93 (3)2.729 (7)159 (6)
O23—H23A···O4vi0.83 (2)1.89 (2)2.723 (4)178 (5)
O23—H23B···O13ix0.83 (2)2.04 (2)2.845 (4)162 (5)
O24—H24A···O11vi0.83 (2)2.19 (3)2.993 (5)161 (7)
O24—H24B···O80.83 (2)2.00 (3)2.802 (4)163 (7)
Symmetry codes: (i) x, y, z+1; (ii) x+1, y+1, z+1; (iii) x+1, y, z+1; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y+1, z; (vii) x1, y, z; (viii) x, y1, z; (ix) x+1, y+1, z.
(VI) hexaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)dysprosium(III) heptaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)dysprosium(III) sulfate hexahydrate top
Crystal data top
[Cu5Dy(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2OZ = 1
Mr = 2471.74F(000) = 1216
Triclinic, P1Dx = 2.403 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.5987 (8) ÅCell parameters from 9925 reflections
b = 11.5733 (10) Åθ = 2.5–30.9°
c = 16.2193 (14) ŵ = 5.42 mm1
α = 99.754 (1)°T = 100 K
β = 91.452 (1)°Plate, blue
γ = 105.290 (1)°0.43 × 0.41 × 0.10 mm
V = 1708.2 (3) Å3
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
9894 independent reflections
Radiation source: fine-focus sealed tube9303 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
ω scansθmax = 31.1°, θmin = 1.3°
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
h = 1313
Tmin = 0.401, Tmax = 0.746k = 1616
19309 measured reflectionsl = 2322
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)] = 0.024Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.064H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0266P)2 + 1.0842P]
where P = (Fo2 + 2Fc2)/3
9894 reflections(Δ/σ)max = 0.002
562 parametersΔρmax = 1.83 e Å3
20 restraintsΔρmin = 1.69 e Å3
Crystal data top
[Cu5Dy(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2Oγ = 105.290 (1)°
Mr = 2471.74V = 1708.2 (3) Å3
Triclinic, P1Z = 1
a = 9.5987 (8) ÅMo Kα radiation
b = 11.5733 (10) ŵ = 5.42 mm1
c = 16.2193 (14) ÅT = 100 K
α = 99.754 (1)°0.43 × 0.41 × 0.10 mm
β = 91.452 (1)°
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
9894 independent reflections
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
9303 reflections with I > 2σ(I)
Tmin = 0.401, Tmax = 0.746Rint = 0.030
19309 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02420 restraints
wR(F2) = 0.064H atoms treated by a mixture of independent and constrained refinement
S = 1.05Δρmax = 1.83 e Å3
9894 reflectionsΔρmin = 1.69 e Å3
562 parameters
Special details top

Experimental. The water molecule of O19 is disordered over two mutually exclusive positions across an inversion centre and was refined as half occupied. The non-coordinated sulfate anion is located on an inversion centre and the O atoms are disordered over two sets of positions with half occupancy.

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)
C10.4447 (2)0.2628 (2)0.50420 (13)0.0104 (4)
C20.3621 (3)0.2948 (2)0.57896 (14)0.0135 (4)
H2C0.32240.22140.60370.016*
H2D0.42840.35690.62220.016*
C30.6788 (2)0.0430 (2)0.24887 (13)0.0108 (4)
C40.6926 (3)0.0365 (2)0.31109 (14)0.0163 (4)
H4C0.63150.12040.29010.020*
H4D0.79440.03960.31700.020*
C50.7892 (2)0.3484 (2)0.03157 (13)0.0113 (4)
C60.8864 (3)0.2706 (2)0.00141 (14)0.0144 (4)
H6C0.87610.25400.06350.017*
H6D0.98850.31530.01660.017*
C70.5257 (2)0.6990 (2)0.13077 (13)0.0104 (4)
C80.6020 (2)0.7508 (2)0.05987 (14)0.0117 (4)
H8C0.53190.73640.01090.014*
H8D0.64370.83990.07730.014*
C90.2141 (2)0.5796 (2)0.38885 (13)0.0113 (4)
C100.1628 (3)0.6895 (2)0.37996 (15)0.0150 (4)
H10C0.05720.66380.36510.018*
H10D0.18150.74700.43420.018*
Cu10.57540 (3)0.15516 (3)0.389247 (16)0.01146 (6)
Cu20.71656 (3)0.16374 (3)0.123935 (17)0.01300 (6)
Cu30.68530 (3)0.53546 (2)0.080765 (16)0.00962 (5)
Cu40.34947 (3)0.64636 (2)0.248824 (16)0.00960 (6)
Cu50.28073 (3)0.39842 (2)0.443234 (16)0.00996 (6)
Dy10.483509 (10)0.356859 (8)0.243115 (6)0.00750 (3)
N10.4250 (2)0.31404 (17)0.44162 (11)0.0110 (3)
N20.2423 (2)0.34238 (19)0.55302 (12)0.0136 (4)
H2A0.23500.40640.59320.016*
H2B0.15630.28230.54750.016*
N30.6111 (2)0.12412 (18)0.27314 (12)0.0114 (3)
N40.6478 (2)0.00989 (19)0.39419 (13)0.0168 (4)
H4A0.72540.03070.43340.020*
H4B0.57600.05020.41040.020*
N50.7025 (2)0.30715 (17)0.08649 (12)0.0110 (3)
N60.8493 (2)0.15336 (18)0.02986 (12)0.0124 (3)
H6A0.93240.13790.04900.015*
H6B0.80410.09070.01300.015*
N70.5586 (2)0.60398 (17)0.14850 (11)0.0109 (3)
N80.7196 (2)0.69172 (17)0.03630 (12)0.0122 (3)
H8A0.80780.74340.05820.015*
H8B0.72120.67580.02110.015*
N90.2919 (2)0.54675 (17)0.32984 (11)0.0096 (3)
N100.2383 (2)0.75135 (18)0.31433 (13)0.0153 (4)
H10A0.30080.82490.33890.018*
H10B0.17160.76630.27870.018*
O10.50031 (17)0.28833 (15)0.37168 (9)0.0115 (3)
O20.52684 (18)0.19044 (15)0.50588 (10)0.0132 (3)
O30.60378 (18)0.20074 (15)0.21637 (10)0.0138 (3)
O40.73321 (18)0.02920 (15)0.17653 (10)0.0124 (3)
O50.61546 (17)0.38112 (14)0.11894 (10)0.0107 (3)
O60.79816 (18)0.45097 (15)0.00761 (10)0.0132 (3)
O70.48641 (17)0.55431 (15)0.21309 (10)0.0115 (3)
O80.43298 (18)0.74834 (15)0.16974 (10)0.0131 (3)
O90.34563 (17)0.44833 (14)0.33926 (10)0.0111 (3)
O100.18058 (18)0.52543 (15)0.45169 (10)0.0134 (3)
O110.28692 (18)0.16999 (15)0.22275 (10)0.0143 (3)
O120.27379 (17)0.32264 (15)0.14607 (10)0.0126 (3)
O130.14633 (18)0.11229 (15)0.08735 (10)0.0158 (3)
O140.05689 (18)0.21827 (18)0.20563 (11)0.0190 (3)
O150.72126 (18)0.46110 (16)0.30101 (10)0.0131 (3)
H15A0.762 (3)0.420 (3)0.3244 (19)0.020*
H15B0.768 (3)0.490 (3)0.2643 (16)0.020*
O160.88557 (19)0.57803 (17)0.19208 (11)0.0177 (3)
H16A0.959 (3)0.560 (3)0.176 (2)0.027*
H16B0.914 (4)0.646 (2)0.2211 (19)0.027*
O170.14176 (19)0.52054 (16)0.15229 (10)0.0149 (3)
H17A0.166 (3)0.459 (2)0.156 (2)0.022*
H17B0.157 (4)0.528 (3)0.1037 (13)0.022*
O180.07051 (19)0.25200 (17)0.37645 (11)0.0169 (3)
H18A0.048 (4)0.184 (2)0.391 (2)0.025*
H18B0.070 (4)0.242 (3)0.3260 (12)0.025*
O190.5198 (5)0.0416 (5)0.0281 (3)0.0348 (10)0.50
H19A0.463 (10)0.003 (7)0.056 (5)0.052*0.50
H19B0.534 (12)0.028 (9)0.024 (2)0.052*0.50
O200.3097 (2)0.02276 (17)0.35148 (12)0.0194 (3)
H20A0.249 (3)0.030 (3)0.3844 (19)0.029*
H20B0.291 (4)0.062 (3)0.3165 (18)0.029*
O210.8271 (2)0.33400 (19)0.39695 (11)0.0208 (4)
H21A0.908 (3)0.321 (3)0.392 (2)0.031*
H21B0.834 (4)0.377 (3)0.4450 (14)0.031*
O220.9753 (2)0.8142 (2)0.27086 (13)0.0264 (4)
H22A0.971 (4)0.856 (3)0.3176 (15)0.040*
H22B0.973 (4)0.855 (3)0.2337 (19)0.040*
O230.94053 (19)0.91220 (16)0.13437 (11)0.0163 (3)
H23A0.883 (3)0.954 (3)0.144 (2)0.024*
H23B1.007 (3)0.968 (3)0.122 (2)0.024*
O240.3410 (3)0.9425 (2)0.12650 (13)0.0381 (6)
H24A0.333 (5)1.005 (3)0.157 (2)0.057*
H24B0.362 (5)0.889 (3)0.150 (3)0.057*
O250.1635 (4)0.0375 (4)0.4926 (2)0.0223 (8)0.50
O260.0305 (4)0.0157 (3)0.5824 (2)0.0187 (7)0.50
O270.0510 (4)0.1040 (3)0.4777 (2)0.0192 (7)0.50
O280.0610 (4)0.1084 (3)0.4353 (2)0.0223 (7)0.50
S10.18540 (6)0.20247 (5)0.16464 (3)0.01095 (10)
S20.00000.00000.50000.01331 (14)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0116 (9)0.0091 (9)0.0103 (9)0.0032 (7)0.0002 (7)0.0010 (7)
C20.0174 (10)0.0157 (10)0.0111 (9)0.0091 (8)0.0045 (7)0.0048 (8)
C30.0094 (9)0.0094 (9)0.0137 (9)0.0030 (7)0.0012 (7)0.0017 (8)
C40.0257 (12)0.0142 (11)0.0135 (10)0.0131 (9)0.0013 (8)0.0024 (8)
C50.0109 (9)0.0122 (10)0.0111 (9)0.0043 (8)0.0018 (7)0.0011 (7)
C60.0151 (10)0.0122 (10)0.0170 (10)0.0050 (8)0.0066 (8)0.0034 (8)
C70.0103 (9)0.0083 (9)0.0128 (9)0.0029 (7)0.0008 (7)0.0019 (7)
C80.0130 (10)0.0106 (10)0.0137 (9)0.0050 (8)0.0024 (7)0.0055 (8)
C90.0105 (9)0.0123 (10)0.0127 (9)0.0061 (8)0.0004 (7)0.0021 (8)
C100.0165 (11)0.0172 (11)0.0162 (10)0.0108 (9)0.0057 (8)0.0057 (8)
Cu10.01586 (13)0.01182 (13)0.01032 (12)0.00896 (10)0.00239 (9)0.00346 (10)
Cu20.01753 (14)0.01005 (13)0.01520 (13)0.00791 (10)0.00845 (10)0.00502 (10)
Cu30.01134 (12)0.00838 (12)0.01059 (11)0.00395 (9)0.00407 (9)0.00322 (9)
Cu40.01058 (12)0.00860 (12)0.01171 (12)0.00507 (9)0.00290 (9)0.00335 (9)
Cu50.01117 (12)0.01145 (13)0.01014 (12)0.00640 (10)0.00376 (9)0.00418 (9)
Dy10.00779 (5)0.00703 (5)0.00887 (5)0.00336 (4)0.00184 (3)0.00241 (3)
N10.0137 (8)0.0110 (8)0.0102 (8)0.0068 (7)0.0040 (6)0.0017 (7)
N20.0134 (9)0.0171 (9)0.0132 (8)0.0077 (7)0.0045 (6)0.0050 (7)
N30.0144 (9)0.0110 (9)0.0128 (8)0.0078 (7)0.0029 (6)0.0058 (7)
N40.0224 (10)0.0180 (10)0.0168 (9)0.0136 (8)0.0073 (7)0.0083 (8)
N50.0106 (8)0.0114 (9)0.0134 (8)0.0067 (7)0.0044 (6)0.0023 (7)
N60.0127 (9)0.0118 (9)0.0137 (8)0.0052 (7)0.0017 (6)0.0020 (7)
N70.0126 (9)0.0104 (9)0.0118 (8)0.0042 (7)0.0044 (6)0.0052 (7)
N80.0141 (9)0.0107 (9)0.0124 (8)0.0036 (7)0.0032 (6)0.0034 (7)
N90.0115 (8)0.0073 (8)0.0120 (8)0.0058 (7)0.0026 (6)0.0017 (6)
N100.0157 (9)0.0099 (9)0.0225 (10)0.0061 (7)0.0065 (7)0.0044 (7)
O10.0135 (7)0.0152 (8)0.0100 (7)0.0091 (6)0.0046 (5)0.0051 (6)
O20.0170 (8)0.0145 (8)0.0118 (7)0.0092 (6)0.0022 (6)0.0045 (6)
O30.0204 (8)0.0132 (8)0.0137 (7)0.0102 (6)0.0067 (6)0.0089 (6)
O40.0162 (8)0.0097 (7)0.0136 (7)0.0067 (6)0.0048 (6)0.0028 (6)
O50.0120 (7)0.0101 (7)0.0131 (7)0.0071 (6)0.0053 (5)0.0039 (6)
O60.0152 (8)0.0114 (7)0.0144 (7)0.0046 (6)0.0062 (6)0.0040 (6)
O70.0131 (7)0.0124 (7)0.0125 (7)0.0062 (6)0.0065 (5)0.0071 (6)
O80.0145 (7)0.0116 (7)0.0166 (7)0.0072 (6)0.0051 (6)0.0054 (6)
O90.0149 (7)0.0106 (7)0.0122 (7)0.0093 (6)0.0045 (5)0.0046 (6)
O100.0160 (8)0.0151 (8)0.0135 (7)0.0098 (6)0.0056 (6)0.0053 (6)
O110.0145 (8)0.0128 (8)0.0151 (7)0.0015 (6)0.0030 (6)0.0054 (6)
O120.0135 (7)0.0107 (7)0.0136 (7)0.0021 (6)0.0008 (5)0.0046 (6)
O130.0181 (8)0.0133 (8)0.0134 (7)0.0011 (6)0.0014 (6)0.0005 (6)
O140.0114 (8)0.0282 (10)0.0156 (8)0.0037 (7)0.0024 (6)0.0018 (7)
O150.0118 (7)0.0151 (8)0.0129 (7)0.0036 (6)0.0006 (5)0.0043 (6)
O160.0129 (8)0.0199 (9)0.0201 (8)0.0042 (7)0.0024 (6)0.0032 (7)
O170.0189 (8)0.0155 (8)0.0132 (7)0.0083 (7)0.0026 (6)0.0045 (6)
O180.0171 (8)0.0179 (9)0.0152 (8)0.0044 (7)0.0030 (6)0.0019 (7)
O190.030 (2)0.036 (3)0.025 (2)0.0103 (19)0.0005 (16)0.0008 (18)
O200.0211 (9)0.0169 (9)0.0214 (9)0.0058 (7)0.0048 (7)0.0053 (7)
O210.0166 (8)0.0311 (10)0.0162 (8)0.0137 (8)0.0015 (6)0.0028 (7)
O220.0344 (11)0.0292 (11)0.0218 (9)0.0192 (9)0.0003 (8)0.0048 (8)
O230.0144 (8)0.0112 (8)0.0240 (8)0.0051 (6)0.0041 (6)0.0025 (7)
O240.0701 (17)0.0288 (12)0.0220 (10)0.0334 (12)0.0165 (10)0.0065 (9)
O250.0105 (16)0.035 (2)0.0222 (17)0.0042 (15)0.0015 (13)0.0117 (16)
O260.0224 (18)0.0207 (18)0.0149 (16)0.0054 (14)0.0053 (13)0.0083 (13)
O270.0212 (17)0.0156 (17)0.0248 (18)0.0089 (14)0.0039 (13)0.0082 (14)
O280.030 (2)0.0112 (16)0.0201 (17)0.0020 (14)0.0005 (14)0.0007 (13)
S10.0109 (2)0.0111 (2)0.0103 (2)0.00168 (18)0.00016 (17)0.00245 (18)
S20.0121 (3)0.0120 (3)0.0158 (3)0.0039 (3)0.0026 (3)0.0020 (3)
Geometric parameters (Å, º) top
C1—N11.293 (3)Dy1—O112.4334 (17)
C1—O21.295 (3)Dy1—S13.0576 (6)
C1—C21.512 (3)N1—O11.392 (2)
C2—N21.480 (3)N2—H2A0.9200
C2—H2C0.9900N2—H2B0.9200
C2—H2D0.9900N3—O31.395 (2)
C3—N31.291 (3)N4—H4A0.9200
C3—O41.299 (3)N4—H4B0.9200
C3—C41.501 (3)N5—O51.398 (2)
C4—N41.482 (3)N6—H6A0.9200
C4—H4C0.9900N6—H6B0.9200
C4—H4D0.9900N7—O71.392 (2)
C5—O61.293 (3)N8—H8A0.9200
C5—N51.299 (3)N8—H8B0.9200
C5—C61.507 (3)N9—O91.397 (2)
C6—N61.488 (3)N10—H10A0.9200
C6—H6C0.9900N10—H10B0.9200
C6—H6D0.9900O11—S11.4987 (17)
C7—N71.295 (3)O12—S11.5091 (16)
C7—O81.301 (3)O13—S11.4587 (17)
C7—C81.504 (3)O14—S11.4548 (17)
C8—N81.493 (3)O15—H15A0.818 (18)
C8—H8C0.9900O15—H15B0.817 (18)
C8—H8D0.9900O16—H16A0.827 (18)
C9—O101.289 (3)O16—H16B0.821 (18)
C9—N91.297 (3)O17—H17A0.815 (18)
C9—C101.506 (3)O17—H17B0.819 (18)
C10—N101.481 (3)O18—H18A0.840 (18)
C10—H10C0.9900O18—H18B0.806 (18)
C10—H10D0.9900O19—H19A0.84 (2)
Cu1—N31.9136 (19)O19—H19B0.85 (2)
Cu1—O11.9236 (16)O20—H20A0.813 (18)
Cu1—O21.9610 (16)O20—H20B0.825 (18)
Cu1—N41.994 (2)O21—H21A0.830 (18)
Cu2—N51.8967 (19)O21—H21B0.842 (18)
Cu2—O31.9267 (16)O22—H22A0.836 (19)
Cu2—O41.9370 (16)O22—H22B0.833 (18)
Cu2—N62.0206 (19)O23—H23A0.827 (18)
Cu2—O192.384 (5)O23—H23B0.830 (18)
Cu3—N71.8963 (18)O24—H24A0.828 (19)
Cu3—O61.9412 (16)O24—H24B0.843 (19)
Cu3—O51.9462 (16)O25—S21.527 (3)
Cu3—N82.0097 (19)O25—O26i1.679 (5)
Cu4—N91.8908 (18)O25—O28i1.780 (6)
Cu4—O81.9357 (16)O26—S21.407 (3)
Cu4—O71.9408 (16)O26—O28i1.550 (5)
Cu4—N102.012 (2)O26—O27i1.653 (5)
Cu5—N11.8915 (19)O26—O25i1.679 (5)
Cu5—O91.9388 (15)O27—S21.506 (3)
Cu5—O101.9462 (16)O27—O26i1.653 (5)
Cu5—N22.0064 (18)O27—O28i1.738 (5)
Cu5—O182.3623 (18)O28—S21.467 (4)
Dy1—O92.3640 (15)O28—O26i1.550 (5)
Dy1—O152.3665 (17)O28—O27i1.738 (5)
Dy1—O12.3694 (15)O28—O25i1.780 (6)
Dy1—O32.3760 (16)S2—O26i1.407 (3)
Dy1—O72.4092 (16)S2—O28i1.467 (4)
Dy1—O52.4234 (15)S2—O27i1.506 (3)
Dy1—O122.4278 (16)S2—O25i1.527 (3)
N1—C1—O2125.17 (19)C3—N3—Cu1117.97 (15)
N1—C1—C2113.87 (19)O3—N3—Cu1125.13 (14)
O2—C1—C2120.96 (18)C4—N4—Cu1110.37 (14)
N2—C2—C1110.20 (17)C4—N4—H4A109.6
N2—C2—H2C109.6Cu1—N4—H4A109.6
C1—C2—H2C109.6C4—N4—H4B109.6
N2—C2—H2D109.6Cu1—N4—H4B109.6
C1—C2—H2D109.6H4A—N4—H4B108.1
H2C—C2—H2D108.1C5—N5—O5115.49 (18)
N3—C3—O4123.9 (2)C5—N5—Cu2118.69 (15)
N3—C3—C4115.23 (19)O5—N5—Cu2125.50 (13)
O4—C3—C4120.87 (19)C6—N6—Cu2109.23 (13)
N4—C4—C3111.39 (18)C6—N6—H6A109.8
N4—C4—H4C109.4Cu2—N6—H6A109.8
C3—C4—H4C109.3C6—N6—H6B109.8
N4—C4—H4D109.3Cu2—N6—H6B109.8
C3—C4—H4D109.3H6A—N6—H6B108.3
H4C—C4—H4D108.0C7—N7—O7115.67 (17)
O6—C5—N5123.8 (2)C7—N7—Cu3119.06 (15)
O6—C5—C6120.64 (19)O7—N7—Cu3125.05 (13)
N5—C5—C6115.52 (19)C8—N8—Cu3109.70 (13)
N6—C6—C5111.05 (18)C8—N8—H8A109.7
N6—C6—H6C109.4Cu3—N8—H8A109.7
C5—C6—H6C109.4C8—N8—H8B109.7
N6—C6—H6D109.4Cu3—N8—H8B109.7
C5—C6—H6D109.4H8A—N8—H8B108.2
H6C—C6—H6D108.0C9—N9—O9115.61 (17)
N7—C7—O8124.0 (2)C9—N9—Cu4119.32 (15)
N7—C7—C8115.42 (19)O9—N9—Cu4124.30 (13)
O8—C7—C8120.59 (19)C10—N10—Cu4110.04 (14)
N8—C8—C7109.63 (17)C10—N10—H10A109.7
N8—C8—H8C109.7Cu4—N10—H10A109.7
C7—C8—H8C109.7C10—N10—H10B109.7
N8—C8—H8D109.7Cu4—N10—H10B109.7
C7—C8—H8D109.7H10A—N10—H10B108.2
H8C—C8—H8D108.2N1—O1—Cu1106.05 (11)
O10—C9—N9124.6 (2)N1—O1—Dy1125.80 (12)
O10—C9—C10120.41 (19)Cu1—O1—Dy1126.21 (7)
N9—C9—C10115.00 (19)C1—O2—Cu1104.06 (13)
N10—C10—C9110.87 (18)N3—O3—Cu2108.31 (12)
N10—C10—H10C109.5N3—O3—Dy1122.45 (12)
C9—C10—H10C109.5Cu2—O3—Dy1129.07 (7)
N10—C10—H10D109.5C3—O4—Cu2107.11 (14)
C9—C10—H10D109.5N5—O5—Cu3106.97 (11)
H10C—C10—H10D108.1N5—O5—Dy1123.99 (12)
N3—Cu1—O190.46 (7)Cu3—O5—Dy1124.10 (7)
N3—Cu1—O2175.98 (7)C5—O6—Cu3107.05 (13)
O1—Cu1—O286.20 (6)N7—O7—Cu4107.52 (12)
N3—Cu1—N483.82 (8)N7—O7—Dy1124.16 (12)
O1—Cu1—N4173.76 (8)Cu4—O7—Dy1125.98 (7)
O2—Cu1—N499.41 (7)C7—O8—Cu4107.04 (13)
N5—Cu2—O389.26 (7)N9—O9—Cu5107.33 (11)
N5—Cu2—O4172.69 (8)N9—O9—Dy1125.83 (11)
O3—Cu2—O484.96 (6)Cu5—O9—Dy1126.81 (7)
N5—Cu2—N683.65 (8)C9—O10—Cu5106.68 (13)
O3—Cu2—N6171.02 (8)S1—O11—Dy199.32 (8)
O4—Cu2—N6101.63 (7)S1—O12—Dy199.25 (8)
N5—Cu2—O1991.42 (15)Dy1—O15—H15A115 (2)
O3—Cu2—O1997.27 (13)Dy1—O15—H15B109 (2)
O4—Cu2—O1993.75 (14)H15A—O15—H15B112 (3)
N6—Cu2—O1988.44 (13)H16A—O16—H16B106 (3)
N7—Cu3—O6174.14 (8)H17A—O17—H17B102 (3)
N7—Cu3—O591.03 (7)Cu5—O18—H18A118 (2)
O6—Cu3—O584.99 (6)Cu5—O18—H18B113 (2)
N7—Cu3—N882.74 (8)H18A—O18—H18B109 (3)
O6—Cu3—N8100.55 (7)Cu2—O19—H19A107 (7)
O5—Cu3—N8169.69 (7)Cu2—O19—H19B118 (8)
N9—Cu4—O8172.81 (7)H19A—O19—H19B129 (10)
N9—Cu4—O789.11 (7)H20A—O20—H20B101 (3)
O8—Cu4—O785.50 (6)H21A—O21—H21B104 (4)
N9—Cu4—N1083.59 (8)H22A—O22—H22B109 (4)
O8—Cu4—N10100.56 (7)H23A—O23—H23B96 (3)
O7—Cu4—N10165.13 (8)H24A—O24—H24B118 (4)
N1—Cu5—O988.82 (7)S2—O25—O26i51.78 (16)
N1—Cu5—O10163.56 (8)S2—O25—O28i52.00 (16)
O9—Cu5—O1085.63 (6)O26i—O25—O28i88.8 (2)
N1—Cu5—N283.23 (8)S2—O26—O28i59.28 (19)
O9—Cu5—N2171.54 (7)S2—O26—O27i58.33 (18)
O10—Cu5—N2101.23 (7)O28i—O26—O27i97.8 (3)
N1—Cu5—O18105.07 (8)S2—O26—O25i58.55 (17)
O9—Cu5—O1893.39 (7)O28i—O26—O25i96.4 (3)
O10—Cu5—O1890.71 (7)O27i—O26—O25i92.2 (3)
N2—Cu5—O1891.49 (7)S2—O27—O26i52.63 (16)
O9—Dy1—O15100.72 (6)S2—O27—O28i53.20 (17)
O9—Dy1—O171.52 (5)O26i—O27—O28i91.1 (2)
O15—Dy1—O175.85 (6)S2—O28—O26i55.50 (18)
O9—Dy1—O3144.54 (5)S2—O28—O27i55.29 (17)
O15—Dy1—O378.29 (6)O26i—O28—O27i93.6 (3)
O1—Dy1—O373.98 (5)S2—O28—O25i55.11 (18)
O9—Dy1—O770.74 (5)O26i—O28—O25i92.4 (3)
O15—Dy1—O782.52 (6)O27i—O28—O25i86.1 (2)
O1—Dy1—O7131.56 (5)O14—S1—O13110.97 (10)
O3—Dy1—O7142.39 (5)O14—S1—O11111.16 (10)
O9—Dy1—O5143.51 (5)O13—S1—O11111.38 (10)
O15—Dy1—O577.72 (6)O14—S1—O12110.03 (10)
O1—Dy1—O5139.92 (5)O13—S1—O12110.06 (10)
O3—Dy1—O571.54 (5)O11—S1—O12102.96 (9)
O7—Dy1—O572.94 (5)O14—S1—Dy1119.09 (8)
O9—Dy1—O1283.72 (6)O13—S1—Dy1129.92 (7)
O15—Dy1—O12153.62 (5)O11—S1—Dy151.75 (6)
O1—Dy1—O12129.46 (5)O12—S1—Dy151.60 (6)
O3—Dy1—O12112.97 (6)O26i—S2—O26180.000 (1)
O7—Dy1—O1274.39 (5)O26i—S2—O28i114.8 (2)
O5—Dy1—O1283.38 (5)O26—S2—O28i65.2 (2)
O9—Dy1—O1188.42 (6)O26i—S2—O2865.2 (2)
O15—Dy1—O11147.34 (6)O26—S2—O28114.8 (2)
O1—Dy1—O1177.58 (5)O28i—S2—O28180.000 (1)
O3—Dy1—O1176.39 (6)O26i—S2—O27i111.0 (2)
O7—Dy1—O11129.83 (5)O26—S2—O27i69.0 (2)
O5—Dy1—O11112.73 (6)O28i—S2—O27i108.5 (2)
O12—Dy1—O1157.91 (5)O28—S2—O27i71.5 (2)
O9—Dy1—S183.19 (4)O26i—S2—O2769.0 (2)
O15—Dy1—S1175.07 (4)O26—S2—O27111.0 (2)
O1—Dy1—S1102.79 (4)O28i—S2—O2771.5 (2)
O3—Dy1—S196.78 (4)O28—S2—O27108.5 (2)
O7—Dy1—S1101.71 (4)O27i—S2—O27179.998 (1)
O5—Dy1—S1100.95 (4)O26i—S2—O2569.7 (2)
O12—Dy1—S129.15 (4)O26—S2—O25110.3 (2)
O11—Dy1—S128.93 (4)O28i—S2—O2572.9 (2)
C1—N1—O1115.89 (17)O28—S2—O25107.1 (2)
C1—N1—Cu5119.65 (15)O27i—S2—O2575.4 (2)
O1—N1—Cu5123.87 (13)O27—S2—O25104.6 (2)
C2—N2—Cu5109.49 (13)O26i—S2—O25i110.3 (2)
C2—N2—H2A109.8O26—S2—O25i69.7 (2)
Cu5—N2—H2A109.8O28i—S2—O25i107.1 (2)
C2—N2—H2B109.8O28—S2—O25i72.9 (2)
Cu5—N2—H2B109.8O27i—S2—O25i104.6 (2)
H2A—N2—H2B108.2O27—S2—O25i75.4 (2)
C3—N3—O3114.89 (17)O25—S2—O25i179.999 (1)
N1—C1—C2—N219.1 (3)C6—C5—O6—Cu3168.60 (17)
O2—C1—C2—N2161.1 (2)O5—Cu3—O6—C510.81 (14)
N3—C3—C4—N410.3 (3)N8—Cu3—O6—C5177.97 (14)
O4—C3—C4—N4169.3 (2)C7—N7—O7—Cu43.3 (2)
O6—C5—C6—N6175.81 (19)Cu3—N7—O7—Cu4171.11 (11)
N5—C5—C6—N66.5 (3)C7—N7—O7—Dy1166.81 (15)
N7—C7—C8—N810.2 (3)Cu3—N7—O7—Dy17.6 (2)
O8—C7—C8—N8170.26 (19)N9—Cu4—O7—N7179.58 (13)
O10—C9—C10—N10168.2 (2)O8—Cu4—O7—N74.34 (13)
N9—C9—C10—N1011.7 (3)N10—Cu4—O7—N7119.2 (3)
O2—C1—N1—O10.5 (3)N9—Cu4—O7—Dy117.34 (10)
C2—C1—N1—O1179.28 (18)O8—Cu4—O7—Dy1167.42 (10)
O2—C1—N1—Cu5171.05 (17)N10—Cu4—O7—Dy177.7 (3)
C2—C1—N1—Cu59.2 (3)O9—Dy1—O7—N7179.76 (16)
O9—Cu5—N1—C1175.15 (18)O15—Dy1—O7—N776.08 (15)
O10—Cu5—N1—C1105.0 (3)O1—Dy1—O7—N7139.59 (14)
N2—Cu5—N1—C11.94 (18)O3—Dy1—O7—N716.5 (2)
O18—Cu5—N1—C191.66 (18)O5—Dy1—O7—N73.32 (14)
O9—Cu5—N1—O114.06 (17)O12—Dy1—O7—N791.06 (15)
O10—Cu5—N1—O184.2 (3)O11—Dy1—O7—N7109.00 (15)
N2—Cu5—N1—O1168.86 (18)S1—Dy1—O7—N7101.33 (14)
O18—Cu5—N1—O179.14 (17)O9—Dy1—O7—Cu419.36 (9)
C1—C2—N2—Cu519.6 (2)O15—Dy1—O7—Cu4123.52 (10)
N1—Cu5—N2—C212.43 (16)O1—Dy1—O7—Cu460.00 (12)
O10—Cu5—N2—C2151.55 (15)O3—Dy1—O7—Cu4176.87 (8)
O18—Cu5—N2—C2117.43 (16)O5—Dy1—O7—Cu4157.09 (11)
O4—C3—N3—O32.0 (3)O12—Dy1—O7—Cu469.35 (10)
C4—C3—N3—O3177.57 (19)O11—Dy1—O7—Cu451.40 (12)
O4—C3—N3—Cu1166.68 (17)S1—Dy1—O7—Cu459.07 (9)
C4—C3—N3—Cu112.9 (3)N7—C7—O8—Cu44.3 (3)
O1—Cu1—N3—C3173.79 (18)C8—C7—O8—Cu4175.27 (16)
N4—Cu1—N3—C38.72 (18)O7—Cu4—O8—C74.59 (14)
O1—Cu1—N3—O310.79 (17)N10—Cu4—O8—C7170.89 (14)
N4—Cu1—N3—O3171.71 (18)C9—N9—O9—Cu50.7 (2)
C3—C4—N4—Cu13.3 (2)Cu4—N9—O9—Cu5169.16 (10)
N3—Cu1—N4—C42.22 (17)C9—N9—O9—Dy1177.49 (15)
O2—Cu1—N4—C4179.82 (16)Cu4—N9—O9—Dy112.7 (2)
O6—C5—N5—O50.6 (3)N1—Cu5—O9—N9162.29 (13)
C6—C5—N5—O5178.14 (18)O10—Cu5—O9—N92.23 (13)
O6—C5—N5—Cu2173.35 (17)O18—Cu5—O9—N992.68 (13)
C6—C5—N5—Cu24.2 (3)N1—Cu5—O9—Dy119.57 (10)
O3—Cu2—N5—C5164.81 (18)O10—Cu5—O9—Dy1175.92 (10)
N6—Cu2—N5—C59.66 (17)O18—Cu5—O9—Dy185.46 (10)
O19—Cu2—N5—C597.9 (2)O15—Dy1—O9—N995.15 (15)
O3—Cu2—N5—O58.43 (17)O1—Dy1—O9—N9166.14 (16)
N6—Cu2—N5—O5177.09 (18)O3—Dy1—O9—N9179.97 (13)
O19—Cu2—N5—O588.8 (2)O7—Dy1—O9—N917.07 (14)
C5—C6—N6—Cu213.0 (2)O5—Dy1—O9—N911.3 (2)
N5—Cu2—N6—C612.21 (15)O12—Dy1—O9—N958.55 (15)
O4—Cu2—N6—C6162.67 (14)O11—Dy1—O9—N9116.43 (15)
O19—Cu2—N6—C6103.8 (2)S1—Dy1—O9—N987.89 (15)
O8—C7—N7—O70.7 (3)O15—Dy1—O9—Cu587.04 (10)
C8—C7—N7—O7178.90 (17)O1—Dy1—O9—Cu516.04 (9)
O8—C7—N7—Cu3175.47 (17)O3—Dy1—O9—Cu52.21 (17)
C8—C7—N7—Cu34.1 (3)O7—Dy1—O9—Cu5165.11 (11)
O5—Cu3—N7—C7159.62 (17)O5—Dy1—O9—Cu5170.84 (8)
N8—Cu3—N7—C712.14 (17)O12—Dy1—O9—Cu5119.27 (10)
O5—Cu3—N7—O714.66 (17)O11—Dy1—O9—Cu561.39 (10)
N8—Cu3—N7—O7173.58 (17)S1—Dy1—O9—Cu589.93 (9)
C7—C8—N8—Cu318.3 (2)N9—C9—O10—Cu54.3 (3)
N7—Cu3—N8—C816.55 (14)C10—C9—O10—Cu5175.56 (17)
O6—Cu3—N8—C8158.54 (14)N1—Cu5—O10—C967.3 (3)
O5—Cu3—N8—C836.7 (5)O9—Cu5—O10—C93.36 (15)
O10—C9—N9—O92.6 (3)N2—Cu5—O10—C9171.64 (15)
C10—C9—N9—O9177.24 (18)O18—Cu5—O10—C996.70 (15)
O10—C9—N9—Cu4172.99 (17)O9—Dy1—O11—S178.75 (8)
C10—C9—N9—Cu46.9 (3)O15—Dy1—O11—S1173.69 (8)
O7—Cu4—N9—C9166.73 (18)O1—Dy1—O11—S1150.17 (9)
N10—Cu4—N9—C90.30 (17)O3—Dy1—O11—S1133.57 (9)
O7—Cu4—N9—O92.76 (16)O7—Dy1—O11—S115.67 (12)
N10—Cu4—N9—O9169.78 (17)O5—Dy1—O11—S170.61 (9)
C9—C10—N10—Cu410.8 (2)O12—Dy1—O11—S14.83 (7)
N9—Cu4—N10—C106.23 (16)O9—Dy1—O12—S187.28 (8)
O8—Cu4—N10—C10179.71 (15)O15—Dy1—O12—S1171.22 (10)
O7—Cu4—N10—C1067.3 (4)O1—Dy1—O12—S127.53 (11)
C1—N1—O1—Cu111.9 (2)O3—Dy1—O12—S160.22 (9)
Cu5—N1—O1—Cu1159.19 (11)O7—Dy1—O12—S1158.99 (9)
C1—N1—O1—Dy1176.81 (15)O5—Dy1—O12—S1126.92 (8)
Cu5—N1—O1—Dy15.7 (2)O11—Dy1—O12—S14.79 (7)
N3—Cu1—O1—N1163.99 (13)Dy1—O11—S1—O14111.02 (10)
O2—Cu1—O1—N113.78 (13)Dy1—O11—S1—O13124.67 (9)
N3—Cu1—O1—Dy10.82 (10)Dy1—O11—S1—O126.76 (10)
O2—Cu1—O1—Dy1178.59 (10)Dy1—O12—S1—O14111.80 (9)
O9—Dy1—O1—N15.41 (15)Dy1—O12—S1—O13125.61 (9)
O15—Dy1—O1—N1112.07 (16)Dy1—O12—S1—O116.77 (10)
O3—Dy1—O1—N1166.29 (17)O9—Dy1—S1—O144.10 (10)
O7—Dy1—O1—N145.83 (18)O1—Dy1—S1—O1465.14 (10)
O5—Dy1—O1—N1162.26 (13)O3—Dy1—S1—O14140.19 (10)
O12—Dy1—O1—N159.46 (18)O7—Dy1—S1—O1472.75 (10)
O11—Dy1—O1—N187.10 (16)O5—Dy1—S1—O14147.38 (10)
S1—Dy1—O1—N172.81 (15)O12—Dy1—S1—O1493.40 (12)
O9—Dy1—O1—Cu1167.33 (11)O11—Dy1—S1—O1495.02 (13)
O15—Dy1—O1—Cu186.02 (10)O9—Dy1—S1—O13174.00 (10)
O3—Dy1—O1—Cu14.38 (9)O1—Dy1—S1—O13116.77 (10)
O7—Dy1—O1—Cu1152.25 (8)O3—Dy1—S1—O1341.72 (10)
O5—Dy1—O1—Cu135.83 (15)O7—Dy1—S1—O13105.34 (10)
O12—Dy1—O1—Cu1102.45 (10)O5—Dy1—S1—O1330.71 (10)
O11—Dy1—O1—Cu174.82 (10)O12—Dy1—S1—O1384.70 (12)
S1—Dy1—O1—Cu189.10 (9)O11—Dy1—S1—O1386.89 (13)
N1—C1—O2—Cu111.0 (3)O9—Dy1—S1—O1199.11 (9)
C2—C1—O2—Cu1169.32 (17)O1—Dy1—S1—O1129.88 (9)
O1—Cu1—O2—C113.33 (14)O3—Dy1—S1—O1145.17 (9)
N4—Cu1—O2—C1163.92 (14)O7—Dy1—S1—O11167.77 (9)
C3—N3—O3—Cu25.1 (2)O5—Dy1—S1—O11117.60 (9)
Cu1—N3—O3—Cu2158.33 (11)O12—Dy1—S1—O11171.58 (12)
C3—N3—O3—Dy1179.18 (15)O9—Dy1—S1—O1289.30 (9)
Cu1—N3—O3—Dy117.4 (2)O1—Dy1—S1—O12158.54 (9)
N5—Cu2—O3—N3168.33 (14)O3—Dy1—S1—O12126.42 (9)
O4—Cu2—O3—N37.18 (13)O7—Dy1—S1—O1220.65 (9)
O19—Cu2—O3—N3100.33 (18)O5—Dy1—S1—O1253.98 (9)
N5—Cu2—O3—Dy16.98 (11)O11—Dy1—S1—O12171.58 (12)
O4—Cu2—O3—Dy1177.51 (11)O27i—O26—S2—O28i123.4 (3)
O19—Cu2—O3—Dy184.36 (17)O25i—O26—S2—O28i121.1 (3)
O9—Dy1—O3—N32.2 (2)O28i—O26—S2—O28180.0
O15—Dy1—O3—N389.88 (15)O27i—O26—S2—O2856.6 (3)
O1—Dy1—O3—N311.43 (15)O25i—O26—S2—O2858.9 (3)
O7—Dy1—O3—N3150.74 (13)O28i—O26—S2—O27i123.4 (3)
O5—Dy1—O3—N3170.69 (16)O25i—O26—S2—O27i115.5 (3)
O12—Dy1—O3—N3115.18 (15)O28i—O26—S2—O2756.6 (3)
O11—Dy1—O3—N369.32 (15)O27i—O26—S2—O27180.001 (2)
S1—Dy1—O3—N389.98 (15)O25i—O26—S2—O2764.5 (3)
O9—Dy1—O3—Cu2176.93 (8)O28i—O26—S2—O2558.9 (3)
O15—Dy1—O3—Cu284.84 (11)O27i—O26—S2—O2564.5 (3)
O1—Dy1—O3—Cu2163.29 (12)O25i—O26—S2—O25180.001 (1)
O7—Dy1—O3—Cu223.98 (17)O28i—O26—S2—O25i121.1 (3)
O5—Dy1—O3—Cu24.03 (10)O27i—O26—S2—O25i115.5 (3)
O12—Dy1—O3—Cu270.09 (12)O27i—O28—S2—O26i124.7 (2)
O11—Dy1—O3—Cu2115.96 (12)O25i—O28—S2—O26i122.8 (2)
S1—Dy1—O3—Cu295.29 (10)O26i—O28—S2—O26180.0
N3—C3—O4—Cu27.8 (3)O27i—O28—S2—O2655.3 (2)
C4—C3—O4—Cu2171.68 (17)O25i—O28—S2—O2657.2 (2)
O3—Cu2—O4—C37.95 (14)O26i—O28—S2—O27i124.7 (2)
N6—Cu2—O4—C3165.90 (14)O25i—O28—S2—O27i112.4 (2)
O19—Cu2—O4—C3104.93 (18)O26i—O28—S2—O2755.3 (2)
C5—N5—O5—Cu39.6 (2)O27i—O28—S2—O27179.998 (1)
Cu2—N5—O5—Cu3163.82 (11)O25i—O28—S2—O2767.6 (2)
C5—N5—O5—Dy1165.52 (14)O26i—O28—S2—O2557.2 (2)
Cu2—N5—O5—Dy17.9 (2)O27i—O28—S2—O2567.6 (2)
N7—Cu3—O5—N5173.25 (13)O25i—O28—S2—O25180.0
O6—Cu3—O5—N511.07 (13)O26i—O28—S2—O25i122.8 (2)
N8—Cu3—O5—N5134.1 (4)O27i—O28—S2—O25i112.4 (2)
N7—Cu3—O5—Dy117.39 (10)O28i—O27—S2—O26i127.0 (2)
O6—Cu3—O5—Dy1166.93 (10)O26i—O27—S2—O26180.000 (2)
N8—Cu3—O5—Dy170.0 (4)O28i—O27—S2—O2653.0 (2)
O9—Dy1—O5—N5170.97 (13)O26i—O27—S2—O28i127.0 (2)
O15—Dy1—O5—N579.48 (15)O26i—O27—S2—O2853.0 (2)
O1—Dy1—O5—N529.82 (19)O28i—O27—S2—O28180.000 (1)
O3—Dy1—O5—N52.10 (14)O26i—O27—S2—O2561.0 (2)
O7—Dy1—O5—N5165.32 (16)O28i—O27—S2—O2565.9 (2)
O12—Dy1—O5—N5119.03 (15)O26i—O27—S2—O25i119.0 (2)
O11—Dy1—O5—N567.97 (16)O28i—O27—S2—O25i114.1 (2)
S1—Dy1—O5—N595.66 (15)O28i—O25—S2—O26i125.6 (2)
O9—Dy1—O5—Cu319.11 (15)O26i—O25—S2—O26180.000 (1)
O15—Dy1—O5—Cu372.38 (9)O28i—O25—S2—O2654.4 (2)
O1—Dy1—O5—Cu3122.04 (9)O26i—O25—S2—O28i125.6 (2)
O3—Dy1—O5—Cu3153.96 (10)O26i—O25—S2—O2854.4 (2)
O7—Dy1—O5—Cu313.46 (8)O28i—O25—S2—O28180.0
O12—Dy1—O5—Cu389.11 (9)O26i—O25—S2—O27i119.4 (2)
O11—Dy1—O5—Cu3140.17 (8)O28i—O25—S2—O27i115.0 (2)
S1—Dy1—O5—Cu3112.48 (8)O26i—O25—S2—O2760.6 (2)
N5—C5—O6—Cu38.9 (3)O28i—O25—S2—O2765.0 (2)
Symmetry code: (i) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···O15ii0.922.052.935 (3)161
N2—H2B···O270.922.533.408 (4)159
N2—H2B···O28i0.922.052.847 (4)144
N4—H4B···O2iii0.922.333.190 (3)156
N4—H4A···O25iii0.921.982.766 (4)143
N4—H4A···O27iv0.922.143.004 (4)155
N6—H6A···O13iv0.922.243.155 (3)174
N6—H6B···O24v0.922.202.957 (3)140
N8—H8B···O12v0.922.032.938 (2)168
N8—H8A···O230.922.183.023 (3)152
N10—H10A···O20vi0.922.242.984 (3)137
N10—H10B···O22vii0.922.112.906 (3)145
O15—H15B···O160.82 (2)1.89 (2)2.696 (2)171 (3)
O15—H15A···O210.82 (2)1.86 (2)2.665 (2)167 (3)
O16—H16A···O17iv0.83 (2)1.95 (2)2.776 (2)173 (3)
O16—H16B···O220.82 (2)1.90 (2)2.714 (3)170 (3)
O17—H17B···O6v0.82 (2)1.91 (2)2.726 (2)177 (3)
O17—H17A···O120.82 (2)2.09 (2)2.885 (2)165 (3)
O18—H18B···O140.81 (2)1.92 (2)2.726 (2)177 (4)
O18—H18A···O26i0.84 (2)2.03 (2)2.855 (4)169 (3)
O18—H18A···O270.84 (2)1.94 (3)2.644 (4)140 (3)
O19—H19A···O24viii0.84 (2)1.73 (3)2.555 (5)164 (10)
O19—H19B···O24v0.85 (2)2.10 (5)2.881 (5)153 (10)
O20—H20B···O110.83 (2)2.13 (2)2.948 (2)169 (3)
O20—H20A···O250.81 (2)1.95 (2)2.719 (4)157 (4)
O20—H20A···O26i0.81 (2)2.15 (2)2.898 (4)154 (3)
O21—H21B···O10ii0.84 (2)1.89 (2)2.720 (2)171 (4)
O21—H21A···O18iv0.83 (2)1.94 (2)2.751 (3)167 (4)
O22—H22B···O230.83 (2)1.89 (2)2.704 (3)166 (4)
O22—H22A···O26ii0.84 (2)2.18 (2)2.964 (4)156 (4)
O22—H22A···O28ix0.84 (2)1.93 (2)2.727 (4)158 (4)
O23—H23A···O4vi0.83 (2)1.91 (2)2.727 (2)170 (3)
O23—H23B···O13ix0.83 (2)2.02 (2)2.847 (2)172 (3)
O24—H24B···O80.84 (2)1.99 (2)2.805 (3)162 (4)
O24—H24A···O11vi0.83 (2)2.18 (2)3.002 (3)172 (5)
Symmetry codes: (i) x, y, z+1; (ii) x+1, y+1, z+1; (iii) x+1, y, z+1; (iv) x+1, y, z; (v) x+1, y+1, z; (vi) x, y+1, z; (vii) x1, y, z; (viii) x, y1, z; (ix) x+1, y+1, z.
(VII) hexaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)holmium(III) heptaaquapentakis[µ3- glycinehydroxamato(2-)]sulfatopentacopper(II)holmium(III) sulfate hexahydrate top
Crystal data top
[Cu5Ho(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2OZ = 1
Mr = 2476.46F(000) = 1218
Triclinic, P1Dx = 2.416 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.5859 (8) ÅCell parameters from 9981 reflections
b = 11.5639 (10) Åθ = 2.4–30.6°
c = 16.1967 (14) ŵ = 5.57 mm1
α = 99.779 (1)°T = 100 K
β = 91.453 (1)°Plate, blue
γ = 105.284 (1)°0.43 × 0.41 × 0.10 mm
V = 1702.1 (3) Å3
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
9744 independent reflections
Radiation source: fine-focus sealed tube8636 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
ω scansθmax = 31.0°, θmin = 1.3°
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
h = 1313
Tmin = 0.459, Tmax = 0.746k = 1616
20988 measured reflectionsl = 2222
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)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.045P)2 + 2.4215P]
where P = (Fo2 + 2Fc2)/3
9744 reflections(Δ/σ)max = 0.001
562 parametersΔρmax = 3.27 e Å3
20 restraintsΔρmin = 2.35 e Å3
Crystal data top
[Cu5Ho(C2H4N2O2)5(SO4)(H2O)6.5]2(SO4)·6H2Oγ = 105.284 (1)°
Mr = 2476.46V = 1702.1 (3) Å3
Triclinic, P1Z = 1
a = 9.5859 (8) ÅMo Kα radiation
b = 11.5639 (10) ŵ = 5.57 mm1
c = 16.1967 (14) ÅT = 100 K
α = 99.779 (1)°0.43 × 0.41 × 0.10 mm
β = 91.453 (1)°
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
9744 independent reflections
Absorption correction: multi-scan
(APEX2; Bruker, 2009)
8636 reflections with I > 2σ(I)
Tmin = 0.459, Tmax = 0.746Rint = 0.029
20988 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03120 restraints
wR(F2) = 0.082H atoms treated by a mixture of independent and constrained refinement
S = 1.03Δρmax = 3.27 e Å3
9744 reflectionsΔρmin = 2.35 e Å3
562 parameters
Special details top

Experimental. The structure is isostructural with the Dy analogue (AVP85_10mz121_0m) and was solved by isomorphous replacement. The water molecule of O19 is disordered over two mutually exclusive positions across an inversion centre and was refined as half occupied. The non-coordinated sulfate anion is located on an inversion centre and the O atoms are disordered over two sets of positions with half occupancy.

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)
C10.4446 (3)0.2630 (3)0.50449 (19)0.0112 (5)
C20.3630 (4)0.2950 (3)0.5789 (2)0.0145 (6)
H2C0.32430.22180.60420.017*
H2D0.42940.35790.62190.017*
C30.6784 (3)0.0433 (3)0.24872 (19)0.0110 (5)
C40.6928 (4)0.0360 (3)0.3107 (2)0.0168 (6)
H4C0.63210.12010.28960.020*
H4D0.79490.03860.31650.020*
C50.7887 (3)0.3483 (3)0.03154 (19)0.0120 (6)
C60.8863 (4)0.2705 (3)0.0017 (2)0.0151 (6)
H6C0.87540.25320.06390.018*
H6D0.98860.31530.01600.018*
C70.5259 (3)0.6984 (3)0.13099 (19)0.0113 (6)
C80.6019 (3)0.7507 (3)0.05962 (19)0.0115 (6)
H8C0.53160.73600.01060.014*
H8D0.64370.83980.07700.014*
C90.2134 (3)0.5790 (3)0.38853 (19)0.0123 (6)
C100.1618 (4)0.6884 (3)0.3797 (2)0.0152 (6)
H10C0.05610.66250.36450.018*
H10D0.17960.74570.43420.018*
Cu10.57617 (4)0.15575 (4)0.38928 (2)0.01223 (8)
Cu20.71638 (4)0.16375 (4)0.12391 (2)0.01391 (8)
Cu30.68532 (4)0.53550 (3)0.08105 (2)0.01032 (8)
Cu40.34924 (4)0.64593 (3)0.24898 (2)0.01027 (8)
Cu50.28017 (4)0.39769 (4)0.44300 (2)0.01060 (8)
Ho10.483554 (14)0.356948 (12)0.243231 (8)0.00839 (4)
N10.4250 (3)0.3142 (2)0.44121 (16)0.0111 (5)
N20.2418 (3)0.3415 (3)0.55279 (17)0.0140 (5)
H2A0.23360.40530.59300.017*
H2B0.15620.28070.54710.017*
N30.6109 (3)0.1243 (2)0.27316 (16)0.0117 (5)
N40.6476 (3)0.0099 (3)0.39429 (18)0.0164 (6)
H4A0.72500.03030.43370.020*
H4B0.57530.05030.41020.020*
N50.7026 (3)0.3073 (2)0.08673 (16)0.0118 (5)
N60.8495 (3)0.1541 (3)0.03015 (17)0.0125 (5)
H6A0.93290.13920.04960.015*
H6B0.80480.09100.01270.015*
N70.5584 (3)0.6039 (2)0.14903 (16)0.0112 (5)
N80.7192 (3)0.6914 (2)0.03629 (17)0.0122 (5)
H8A0.80750.74320.05810.015*
H8B0.72070.67520.02120.015*
N90.2912 (3)0.5461 (2)0.32994 (16)0.0109 (5)
N100.2379 (3)0.7512 (3)0.31437 (19)0.0168 (6)
H10A0.30060.82460.33930.020*
H10B0.17150.76650.27870.020*
O10.5004 (2)0.2884 (2)0.37139 (13)0.0113 (4)
O20.5278 (3)0.1914 (2)0.50599 (14)0.0139 (4)
O30.6041 (3)0.2012 (2)0.21627 (14)0.0144 (5)
O40.7329 (3)0.0294 (2)0.17632 (14)0.0135 (4)
O50.6154 (2)0.3813 (2)0.11936 (14)0.0111 (4)
O60.7976 (3)0.4510 (2)0.00770 (14)0.0136 (4)
O70.4865 (2)0.5538 (2)0.21332 (14)0.0118 (4)
O80.4328 (2)0.7480 (2)0.16997 (14)0.0132 (4)
O90.3451 (2)0.4477 (2)0.33895 (14)0.0123 (4)
O100.1793 (3)0.5242 (2)0.45155 (14)0.0139 (4)
O110.2884 (3)0.1710 (2)0.22320 (14)0.0144 (4)
O120.2753 (2)0.3230 (2)0.14621 (14)0.0123 (4)
O130.1476 (3)0.1123 (2)0.08720 (15)0.0160 (5)
O140.0578 (3)0.2190 (3)0.20532 (15)0.0201 (5)
O150.7207 (3)0.4611 (2)0.30091 (15)0.0140 (4)
H15A0.764 (5)0.419 (4)0.324 (3)0.021*
H15B0.774 (4)0.493 (4)0.266 (2)0.021*
O160.8856 (3)0.5777 (2)0.19212 (16)0.0179 (5)
H16A0.963 (3)0.562 (4)0.179 (3)0.027*
H16B0.908 (5)0.652 (2)0.212 (3)0.027*
O170.1412 (3)0.5201 (2)0.15210 (15)0.0152 (5)
H17A0.165 (5)0.460 (3)0.159 (3)0.023*
H17B0.158 (5)0.531 (4)0.1035 (15)0.023*
O180.0699 (3)0.2514 (2)0.37602 (15)0.0175 (5)
H18A0.050 (5)0.182 (2)0.389 (3)0.026*
H18B0.073 (5)0.242 (4)0.3244 (13)0.026*
O190.5192 (7)0.0424 (8)0.0276 (4)0.0351 (15)0.50
H19A0.455 (12)0.006 (10)0.049 (8)0.053*0.50
H19B0.522 (18)0.022 (14)0.025 (2)0.053*0.50