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The title compound, [Sr7(C7H3NO4)6(SO4)(H2O)6]n, has been synthesized by an ionothermal method using the ionic liquid 1-ethyl-3-methyl­imidazolium ([Emim]Br) as solvent, and characterized by elemental analysis, energy-dispersive X-ray spectroscopy, IR and single-crystal X-ray diffraction. The structure of the compound can be viewed as a three-dimensional coordination polymer composed of Sr2+ cations, pyridine-2,6-di­carboxyl­ate anions, sulfate anions and water mol­ecules. The compound not only exhibits a three-dimensional structure with a unique coordination mode of the sulfate anion, but also features the first example of a hepta­nuclear strontium(II) coordination polymer. The structure is further stabilized by O-H...O hydrogen bonds and [pi]-[pi] stacking inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S205322961401002X/wq3061sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205322961401002X/wq3061Isup2.hkl
Contains datablock I

CCDC reference: 1000733

Experimental top

Synthesis and crystallization top

All chemicals were of reagent grade quality obtained from commercial sources and were used without further purification. Compound (I) was prepared under ionothermal conditions using the ionic liquid 1-ethyl-3-methyl­imidazolium ([Emim]Br) as solvent. A mixture of Sr(CH3COO)2.0.5H2O (0.22 g, 1 mmol), Na2SO4.10H2O (0.48 g, 1.5 mmol), pyridine-2,6-di­carb­oxy­lic acid (0.08 g, 0.5 mmol) and [Emim]Br (1.0 g, 5.23 mmol) was stirred for 30 min, and then transferred into a Teflon-lined stainless steel autoclave (50 ml) and heated at 443 K for 8 d. After the mixture had been cooled slowly [Cooling rate?] to room temperature, colourless rod-shaped crystals of (I) were obtained. The product was filtered off, washed with deionized water, purified ultrasonically and dried in a vacuum desiccator at ambient temperature [yield 32%, based on Sr(CH3COO)2.0.5H2O]. Attempts to prepare (I) using H2O (1.0 g) as solvent were unsuccessful. However, it is worth noting that (I) can be obtained using the ionic liquid 1-methyl-3-butyl­imidazolium bromide ([Bmim]Br) as solvent instead of [Emim]Br. This indicates that the solvent ionic liquid plays a crucial role in the formation of (I). At the same time, it also reveals that ionothermal synthesis is a promising technique in preparing MOFs with new structural architectures.

Refinement top

Crystal data, data collection and structure refinement details are summarized in Table 1. C-bound H atoms were positioned geometrically and refined using a riding model, with C—H = 0.93 Å and Uiso(H) = 1.2Ueq(C). H atoms bonded to atoms O1W, O2W and O3W were located from a difference Fourier map and refined with distance restraints of O1W—H1WA = O1W—H1WB = O2W—H2WA = O3W—H3WA = O3W—H3WB = 0.83 (2) Å, and O2W—H2WB = 0.85 (2) Å. [Revised text OK?]

Comment top

Research into metal–organic frameworks (MOFs) is motivated by their intriguing architectures and their wide range of potential applications as functional materials (Lyhs et al., 2012; Schulz & Villinger, 2011; Costes et al., 2006). As is well known, in the design and synthesis of desirable MOFs, the organic ligands play an important role: they can adopt various conformations to meet the different coordination requirements of the metal centres. In some cases, even slight changes in flexibility, functional-group position, length and symmetry of the ligands can have a remarkable impact on the structures of the coordination polymers obtained. Therefore, the judicious choice of organic ligands is crucially important for preparing MOFs. In view of their various coordination modes, organic di­carb­oxy­lic acids are often used as bridging ligands to build MOFs. For example, pyridine-2,6-di­carb­oxy­lic acid shows a wide variation in its coordination behaviour, including chelating, bidentate bridging or chelating bridging modes (Sujit & Parimal, 2003; Qin et al., 2005), and may therefore provide greater opportunities for obtaining MOFs with variable structural features and new properties.

Up to now, a large number of MOFs containing transition metal ions and/or rare earth ions have been synthesized and reported (Ghosh & Bharadwaj, 2004; Lill et al., 2005; Rao et al., 2004). However, in comparison with such well characterized MOFs containing transition metal ions and/or rare earth ions, investigations of MOFs containing the alkaline earth cation Sr2+ are relatively rare (Chen et al., 2011). The sulfate anion SO42- can display several different coordination modes, which can be favourable for the formation of more complex structures. For example, it has been used as a bridging ligand in the preparation of polymetallic clusters and polymers (Paul et al., 2002). Thus, it was of particular inter­est to investigate whether the incorporation of pyridine-2,6-di­carb­oxy­lic acid, the alkaline earth cation Sr2+ and the sulfate anion (SO42-) might lead to novel MOFs with unexpected structures. In addition, ionothermal synthesis has received great attention and is becoming a promising technique in preparing MOFs due to the different chemistry of the ionic liquid solvent system compared with that of the traditionally used water or alcohols in hydro- and solvothermal methods (Himeur et al., 2010; Pamham & Morris, 2007). In view of the above, and employing sulfate and pyridine-2,6-di­carboxyl­ate (pdc2-) as ligands, we have obtained the title novel SrII metal–organic framework, [Sr7(pdc)6(SO4)(H2O)6]n, (I), containing a heptanuclear strontium(II) cluster, under ionothermal conditions using the ionic liquid 1-ethyl-3-methyl­imidazolium ([Emim]Br) as solvent.

Single-crystal X-ray diffraction analysis reveals that (I) crystallizes in the monoclinic space group P2/c. The asymmetric unit contains four crystallographically independent Sr sites and one S site. The four crystallographically independent SrII atoms show three different types of coordination geometry. Atoms Sr1 and Sr2 are both eight-coordinated. Atom Sr1 is bonded to one tridentate pdc2- ligand (one N atom and two O atoms), one bridging carboxyl­ate O atom, one sulfate anion (one O atom) and three coordinated water molecules, while atom Sr2 is coordinated to one tridentate pdc2- ligand (one N atom and two O atoms), three bridging carboxyl­ate O atoms, one sulfate anion (one O atom) and one coordinated water molecule. Atom Sr3 is ten-coordinated by eight bridging carboxyl­ate O atoms from four pdc2- ligands and two O atoms from [ONE?] sulfate anion. Atom Sr4 is nine-coordinated by one tridentate pdc2- ligand (one N atom and two O atoms), four bridging carboxyl­ate O atoms, one sulfate anion (one O atom) and one coordinated water molecule. The coordination environments of the SrII atoms are illustrated in Fig. 1. The Sr—O and Sr—N bond lengths are in the ranges 2.366 (5)–2.768 (5) and 2.641 (5)–2.699 (5) Å, respectively, well within the normal ranges and consistent with previously reported SrII-containing compounds (Chen et al., 2011; RoyChowdhury et al., 2004).

The sulfate group coordinates to seven surrounding Sr atoms via eight O—Sr coordination bonds to form a novel heptanuclear Sr7 cluster. These clusters involve the four crystallographically independent SrII atoms, plus their symmetry-related counterparts generated by the twofold axis passing through atoms Sr3 and S1. The sulfate O atoms are all involved in µ2- bridging inter­actions and each O atom inter­acts with a different Sr atom, except for O14 and O14(-x+2, y, -z+3/2) which coordinate to the same Sr atom (Sr3) (Fig. 2). The S—O bond lengths range from 1.466 (5) to 1.482 (5) Å. The sulfate anion has recently been used widely in the preparation of Ni and Fe metal coordination polymers [please supply some relevant references], but its integration as a bridging ligand in polymetallic Sr2+ coordination polymers has never been reported previously. In general, the observed coordination modes of the SO42- anion with metal ions are: µ2-(κ1:κ1), µ3-(κ1:κ2 or κ1:κ1:κ1) and µ5-(κ1:κ1:κ1:κ2) [please supply reference(s) to support or provide examples of this claim]. In (I), the SO42- anion embedded in the heptanuclear Sr7 cluster and coordinates to the Sr2+ ions in a µ7-(κ2:κ2:κ2:κ2) fashion. The Cambridge Structural Database (Version 1.16 with February 2014 updates; Allen, 2002) lists no other structures containing both the SO42- anion and the Sr2+ cation, nor structures of any transition metal complexes exhibiting the same sulfate coordination mode. Compound (I) thus enriches the family of Sr-containing coordination polymers.

Within the asymmetric unit unit of (I), the Sr···Sr distances are 4.150 (2) (Sr1···Sr2), 4.433 (2) (Sr2···Sr3), 4.768 (2) (Sr3···Sr4), 4.6986 (18) (Sr4···Sr1), 6.549 (4) (Sr1···Sr3) and 4.828 (2) Å (Sr2···Sr4). The heptanuclear Sr7 cluster contains six pdc2- ligands (two in a µ4-mode and four in a µ5-mode) [authors please check this, every pdc in my view of the cluster (not including connections outside the cluster) bridges just two Sr cations, so is mu2. However, two of the ligands are tridentate to one Sr and bidentate to the other giving 5 coordination bonds for these ligands, whereas for the other four it is tridentate to one Sr and monodentate to the other giving 4 coordination bonds. Perhaps the authors misunderstand the use of mu and need to rephrase this part], one sulfate anion and six coordinated water molecules of which four are bridging Sr centres (Fig. 2). These Sr7 groups as building blocks are further connected to each other via –[Sr7]–(µ2-O)2–[Sr7]–(µ2-O)2– linkages involving carboxyl­ate O atoms, leading to the formation of a three-dimensional coordination polymer (Fig. 3). [The pattern given tends to imply a chain structure, not a 3D structure. An alternative description for the authors to consider is the heptanuclear cluster as a node and describe the number of connections from one node to surrounding nodes.]

The structure of (I) is further stabilized by O—H···O hydrogen bonds involving the water molecules, the carboxyl­ate O atoms and the sulfate ligand in a three-dimensional framework; detailed information on the hydrogen bonds is given in the Supporting information. There are also ππ contacts between the pyridine rings of the pdc2- ligands, Cg1···Cg1i and Cg2···Cg2ii [symmetry codes: (i) -x + 1, -y + 2, -z; (ii) -x + 2, -y + 1, -z; Cg1 and Cg2 are the centroids of rings A (atoms N2/C9–C13) and B (atoms N3/C16–C20), respectively], which further stabilize the structure, with centroid-to-centroid distances of 4.096 (3) and 3.542 (6) Å, respectively.

The energy-dispersive X-ray spectroscopy (EDS) results for a single crystal of (I) indicate the presence of the elements Sr, S, O, N and C. Elemental analysis (C, H and N) was also performed, using a Perkin–Elmer 240 analyser. Analysis, calculated for (I): C 27.87, H 1.66, N 4.65%; found: C 28.14, H 1.41, N 4.93%. The results are consistent with the single-crystal X-ray structural analysis.

In the IR spectrum of (I) (Fig. 5), the peaks at 1647 and 1271 cm-1 can be ascribed to CO and C—O groups. In the low-frequency region, a series of absorptions in the range 1462–1086 cm-1 (1462, 1387, 1195, 1138 and 1086 cm-1) can be assigned to the pdc2- ligands. In addition, the absorption band at 3442 cm-1 indicates the presence of coordinated water molecules in (I).

In summary, the title novel three-dimensional alkaline earth SrII-containing coordination polymer has been synthesized under ionothermal conditions. The compound possesses a heptanuclear strontium(II) cluster and a unique coordination mode of the sulfate anion with Sr2+. It enriches the family of alkaline earth cation Sr2+ MOFs. The successful synthesis of (I) indicates that more SrII-containing coordination polymers with novel structures and physical properties may be obtained using a similar method.

Related literature top

For related literature, see: Chen et al. (2011); Costes et al. (2006); Ghosh & Bharadwaj (2004); Himeur et al. (2010); Lill et al. (2005); Lyhs et al. (2012); Pamham & Morris (2007); Paul et al. (2002); Qin et al. (2005); Rao et al. (2004); RoyChowdhury, Komiyama, Yukawa & Bhattacharyya (2004); Schulz & Villinger (2011); Sujit & Parimal (2003).

Computing details top

Data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
Fig. 1. The coordination environments of the Sr atoms in (I), showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. [Symmetry codes: (A) -x + 2, -y + 2, -z + 1; (B) -x + 2, y, -z + 3/2; (C) x, y - 1, z; (D) -x + 1, y, -z + 3/2; (E) -x + 2, y - 1, -z + 3/2; (F) x + 1, y, z.]

Fig. 2. The structure of (I) containing a heptanuclear Sr7 cluster. Displacement ellipsoids are drawn at the 30% probability level.

Fig. 3. A packing diagram for (I), viewed down the a axis. Dashed lines indicate hydrogen bonds. [None are visible - please clarify]

Fig. 4. The IR spectrum of (I).
Poly[hexaaquatetrakis(µ5-pyridine-2,6-dicarboxylato)bis(µ4-pyridine-2,6-dicarboxylato)(µ7-sulfato)heptastrontium(II)] top
Crystal data top
[Sr7(C7H3NO4)6(SO4)(H2O)6]F(000) = 1756
Mr = 1808.12Dx = 2.284 Mg m3
Monoclinic, P2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P2ycCell parameters from 2084 reflections
a = 10.820 (6) Åθ = 2.7–25.5°
b = 10.690 (6) ŵ = 7.20 mm1
c = 22.803 (12) ÅT = 296 K
β = 94.628 (10)°Rod, colourless
V = 2629 (2) Å30.24 × 0.22 × 0.16 mm
Z = 2
Data collection top
Bruker APEXII CCD area-detector
diffractometer
4606 independent reflections
Radiation source: fine-focus sealed tube3109 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.089
ϕ and ω scansθmax = 25.0°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
h = 1212
Tmin = 0.277, Tmax = 0.392k = 1112
13023 measured reflectionsl = 2027
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)] = 0.049Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.099H atoms treated by a mixture of independent and constrained refinement
S = 1.01 w = 1/[σ2(Fo2) + (0.0286P)2]
where P = (Fo2 + 2Fc2)/3
4606 reflections(Δ/σ)max = 0.001
425 parametersΔρmax = 1.07 e Å3
6 restraintsΔρmin = 1.12 e Å3
Crystal data top
[Sr7(C7H3NO4)6(SO4)(H2O)6]V = 2629 (2) Å3
Mr = 1808.12Z = 2
Monoclinic, P2/cMo Kα radiation
a = 10.820 (6) ŵ = 7.20 mm1
b = 10.690 (6) ÅT = 296 K
c = 22.803 (12) Å0.24 × 0.22 × 0.16 mm
β = 94.628 (10)°
Data collection top
Bruker APEXII CCD area-detector
diffractometer
4606 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
3109 reflections with I > 2σ(I)
Tmin = 0.277, Tmax = 0.392Rint = 0.089
13023 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0496 restraints
wR(F2) = 0.099H atoms treated by a mixture of independent and constrained refinement
S = 1.01Δρmax = 1.07 e Å3
4606 reflectionsΔρmin = 1.12 e Å3
425 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*/Ueq
Sr10.83314 (7)1.20624 (6)0.70260 (3)0.01768 (19)
Sr20.66692 (6)0.85660 (6)0.70483 (3)0.01735 (18)
Sr31.00000.62374 (9)0.75000.0157 (2)
Sr41.01685 (6)0.90364 (6)0.58804 (2)0.01701 (18)
C10.7479 (7)1.5185 (7)0.7026 (3)0.0202 (17)
C20.6254 (7)1.4606 (7)0.6847 (3)0.0212 (17)
C30.5193 (8)1.5300 (8)0.6752 (4)0.045 (2)
H30.52181.61660.67910.055*
C40.4111 (9)1.4711 (9)0.6600 (4)0.055 (3)
H40.33801.51650.65360.066*
C50.4102 (8)1.3449 (8)0.6543 (4)0.039 (2)
H50.33651.30310.64330.046*
C60.5187 (7)1.2791 (7)0.6647 (3)0.0277 (19)
C70.5240 (8)1.1413 (8)0.6598 (3)0.0263 (19)
C80.3572 (8)0.8393 (7)0.6460 (3)0.0211 (18)
C90.4287 (7)0.8347 (7)0.5924 (3)0.0219 (18)
C100.3649 (8)0.8446 (8)0.5374 (3)0.038 (2)
H100.27920.85450.53330.046*
C110.4331 (8)0.8391 (10)0.4897 (3)0.052 (3)
H110.39320.84100.45200.062*
C120.5565 (8)0.8312 (9)0.4966 (3)0.044 (3)
H120.60270.82700.46400.053*
C130.6142 (7)0.8293 (7)0.5526 (3)0.0231 (18)
C140.7501 (7)0.8388 (7)0.5641 (3)0.0227 (18)
C151.0725 (7)0.5968 (7)0.6274 (3)0.0208 (17)
C161.1092 (6)0.5888 (7)0.5661 (3)0.0159 (16)
C171.1527 (8)0.4820 (7)0.5417 (3)0.035 (2)
H171.16330.40920.56390.042*
C181.1805 (8)0.4841 (7)0.4842 (3)0.034 (2)
H181.21030.41290.46670.041*
C191.1639 (8)0.5910 (7)0.4535 (3)0.028 (2)
H191.17930.59350.41400.034*
C201.1249 (7)0.6944 (6)0.4804 (3)0.0170 (17)
C211.1066 (7)0.8177 (7)0.4500 (3)0.0166 (17)
N10.6257 (5)1.3369 (5)0.6792 (2)0.0180 (14)
N20.5495 (5)0.8281 (5)0.5996 (2)0.0166 (14)
N31.0965 (5)0.6952 (5)0.5359 (2)0.0159 (13)
O10.8399 (5)1.4479 (4)0.70789 (18)0.0208 (11)
O20.7504 (5)1.6320 (5)0.7126 (2)0.0295 (13)
O30.6247 (5)1.0892 (5)0.6687 (2)0.0290 (13)
O40.4223 (5)1.0886 (5)0.6468 (2)0.0364 (14)
O50.4215 (5)0.8221 (5)0.69454 (18)0.0240 (12)
O60.2466 (5)0.8616 (5)0.63994 (19)0.0279 (13)
O70.7920 (4)0.8628 (5)0.61553 (19)0.0282 (13)
O80.8192 (5)0.8244 (5)0.52284 (19)0.0258 (13)
O91.0162 (5)0.6911 (4)0.64218 (18)0.0231 (12)
O101.1010 (5)0.5076 (5)0.66161 (18)0.0271 (13)
O111.0750 (4)0.9093 (4)0.47810 (18)0.0211 (12)
O121.1266 (5)0.8208 (5)0.39705 (19)0.0364 (15)
O130.9899 (5)1.0077 (4)0.69683 (18)0.0290 (13)
O140.8902 (4)0.8467 (4)0.7468 (2)0.0266 (12)
O2W0.7429 (5)1.0526 (5)0.77500 (19)0.0261 (13)
O1W1.1661 (5)1.1096 (6)0.5932 (2)0.0318 (14)
O3W1.0712 (5)1.2675 (5)0.6920 (2)0.0267 (13)
S11.00000.9275 (3)0.75000.0255 (7)
H1WB1.237 (3)1.081 (7)0.596 (3)0.031*
H1WA1.172 (7)1.135 (6)0.5591 (14)0.031*
H3WB1.064 (7)1.341 (3)0.681 (3)0.031*
H3WA1.098 (7)1.220 (6)0.667 (2)0.031*
H2WB0.690 (5)1.081 (6)0.797 (3)0.031*
H2WA0.791 (6)1.015 (6)0.799 (2)0.031*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.0199 (4)0.0185 (4)0.0147 (3)0.0001 (3)0.0018 (3)0.0001 (3)
Sr20.0158 (4)0.0169 (4)0.0197 (3)0.0002 (3)0.0031 (3)0.0004 (3)
Sr30.0171 (6)0.0149 (6)0.0149 (4)0.0000.0009 (4)0.000
Sr40.0183 (4)0.0177 (4)0.0154 (3)0.0002 (3)0.0040 (3)0.0006 (3)
C10.009 (5)0.021 (5)0.030 (4)0.003 (4)0.006 (3)0.001 (4)
C20.014 (5)0.023 (5)0.027 (4)0.004 (3)0.001 (3)0.006 (3)
C30.018 (6)0.027 (6)0.089 (7)0.002 (4)0.005 (5)0.012 (5)
C40.027 (6)0.044 (7)0.091 (7)0.011 (5)0.006 (5)0.006 (6)
C50.014 (5)0.032 (6)0.069 (6)0.006 (4)0.010 (4)0.012 (4)
C60.024 (5)0.030 (5)0.030 (4)0.005 (4)0.002 (4)0.001 (4)
C70.024 (5)0.036 (6)0.019 (4)0.011 (4)0.002 (3)0.003 (4)
C80.027 (6)0.019 (5)0.016 (4)0.001 (4)0.001 (3)0.005 (3)
C90.026 (5)0.020 (5)0.020 (4)0.004 (4)0.006 (3)0.002 (3)
C100.013 (5)0.073 (7)0.028 (4)0.006 (4)0.000 (3)0.005 (4)
C110.015 (6)0.124 (10)0.016 (4)0.007 (5)0.005 (3)0.003 (5)
C120.021 (6)0.093 (8)0.021 (4)0.008 (5)0.009 (4)0.010 (4)
C130.017 (5)0.023 (5)0.029 (4)0.007 (3)0.000 (3)0.001 (3)
C140.014 (5)0.019 (5)0.037 (4)0.006 (3)0.011 (4)0.001 (4)
C150.024 (5)0.023 (5)0.016 (3)0.002 (4)0.005 (3)0.003 (3)
C160.017 (4)0.017 (4)0.013 (3)0.001 (3)0.001 (3)0.000 (3)
C170.054 (6)0.020 (5)0.031 (4)0.012 (4)0.010 (4)0.001 (4)
C180.052 (6)0.021 (5)0.031 (4)0.018 (4)0.011 (4)0.006 (4)
C190.048 (6)0.018 (5)0.020 (4)0.003 (4)0.010 (4)0.001 (3)
C200.022 (5)0.016 (4)0.013 (3)0.001 (3)0.001 (3)0.004 (3)
C210.014 (4)0.018 (5)0.019 (4)0.004 (3)0.004 (3)0.002 (3)
N10.013 (4)0.018 (4)0.023 (3)0.000 (3)0.000 (3)0.004 (3)
N20.016 (4)0.019 (4)0.016 (3)0.000 (3)0.009 (3)0.003 (2)
N30.019 (4)0.014 (4)0.015 (3)0.000 (3)0.001 (2)0.001 (2)
O10.018 (3)0.015 (3)0.029 (3)0.001 (2)0.002 (2)0.005 (2)
O20.030 (4)0.013 (3)0.045 (3)0.001 (3)0.004 (3)0.004 (2)
O30.034 (4)0.014 (3)0.037 (3)0.001 (3)0.010 (3)0.002 (2)
O40.032 (4)0.029 (4)0.050 (3)0.006 (3)0.009 (3)0.002 (3)
O50.022 (3)0.032 (3)0.018 (2)0.004 (2)0.006 (2)0.001 (2)
O60.014 (3)0.042 (4)0.027 (3)0.000 (3)0.000 (2)0.008 (2)
O70.015 (3)0.045 (4)0.024 (3)0.003 (3)0.002 (2)0.001 (2)
O80.023 (3)0.029 (3)0.027 (3)0.006 (2)0.012 (2)0.003 (2)
O90.028 (3)0.025 (3)0.017 (2)0.007 (3)0.005 (2)0.000 (2)
O100.035 (4)0.019 (3)0.027 (3)0.007 (3)0.001 (2)0.010 (2)
O110.025 (3)0.019 (3)0.020 (2)0.002 (2)0.005 (2)0.005 (2)
O120.062 (5)0.033 (4)0.015 (3)0.002 (3)0.009 (3)0.004 (2)
O130.039 (4)0.020 (3)0.029 (3)0.001 (3)0.006 (2)0.007 (2)
O140.015 (3)0.016 (3)0.048 (3)0.004 (2)0.002 (2)0.001 (2)
O2W0.026 (4)0.031 (4)0.021 (3)0.001 (3)0.002 (2)0.000 (2)
O1W0.021 (3)0.046 (4)0.028 (3)0.001 (3)0.001 (3)0.012 (3)
O3W0.035 (4)0.021 (3)0.025 (3)0.002 (3)0.006 (2)0.000 (2)
S10.0223 (18)0.0239 (17)0.0311 (14)0.0000.0073 (12)0.000
Geometric parameters (Å, º) top
Sr1—O12i2.366 (5)C8—O61.217 (8)
Sr1—O2W2.576 (5)C8—O51.273 (8)
Sr1—O12.587 (5)C8—C91.498 (10)
Sr1—O3Wii2.623 (5)C9—N21.305 (9)
Sr1—O32.640 (5)C9—C101.386 (9)
Sr1—N12.661 (6)C10—C111.365 (11)
Sr1—O3W2.688 (6)C10—H100.9300
Sr1—O132.726 (5)C11—C121.334 (11)
Sr2—O142.529 (5)C11—H110.9300
Sr2—O72.535 (5)C12—C131.377 (10)
Sr2—O2iii2.566 (5)C12—H120.9300
Sr2—O5iv2.583 (4)C13—N21.327 (8)
Sr2—N22.641 (5)C13—C141.476 (10)
Sr2—O32.648 (5)C14—O71.250 (8)
Sr2—O52.672 (5)C14—O81.257 (8)
Sr2—O2W2.723 (5)C15—O91.238 (8)
Sr3—O9ii2.581 (4)C15—O101.255 (8)
Sr3—O92.581 (4)C15—C161.484 (8)
Sr3—O14ii2.661 (5)C16—N31.332 (8)
Sr3—O142.661 (5)C16—C171.370 (9)
Sr3—O102.675 (5)C17—C181.369 (9)
Sr3—O10ii2.675 (5)C17—H170.9300
Sr3—O1iii2.681 (5)C18—C191.344 (10)
Sr3—O1v2.681 (5)C18—H180.9300
Sr3—O2v2.768 (5)C19—C201.349 (9)
Sr3—O2iii2.768 (5)C19—H190.9300
Sr4—O92.586 (5)C20—N31.325 (7)
Sr4—O72.598 (5)C20—C211.496 (9)
Sr4—O112.634 (4)C21—O111.234 (7)
Sr4—O82.644 (5)C21—O121.243 (7)
Sr4—O11i2.649 (5)O1—Sr3vii2.681 (5)
Sr4—N32.699 (5)O2—Sr2vii2.566 (5)
Sr4—O6vi2.703 (5)O2—Sr3vii2.768 (5)
Sr4—O1W2.728 (6)O5—Sr2iv2.583 (4)
Sr4—O132.756 (5)O6—Sr4viii2.703 (5)
C1—O21.234 (8)O11—Sr4i2.649 (5)
C1—O11.247 (8)O12—Sr1i2.366 (5)
C1—C21.489 (10)S1—O14ii1.466 (5)
C2—N11.329 (9)S1—O13ii1.482 (5)
C2—C31.369 (11)O13—S11.482 (5)
C3—C41.350 (12)O14—S11.466 (5)
C3—H30.9300O2W—H2WB0.85 (2)
C4—C51.355 (11)O2W—H2WA0.83 (2)
C4—H40.9300O1W—H1WB0.83 (2)
C5—C61.372 (11)O1W—H1WA0.83 (2)
C5—H50.9300O3W—Sr1ii2.623 (5)
C6—N11.330 (9)O3W—H3WB0.83 (2)
C6—C71.479 (11)O3W—H3WA0.83 (2)
C7—O31.226 (9)S1—Sr1ii3.605 (3)
C7—O41.250 (9)
O12i—Sr1—O2W130.27 (17)O9—Sr4—O887.36 (15)
O12i—Sr1—O199.21 (16)O7—Sr4—O849.53 (14)
O2W—Sr1—O1128.14 (15)O11—Sr4—O873.55 (15)
O12i—Sr1—O3Wii145.22 (19)O9—Sr4—O11i156.86 (15)
O2W—Sr1—O3Wii73.36 (16)O7—Sr4—O11i87.04 (15)
O1—Sr1—O3Wii72.56 (15)O11—Sr4—O11i63.15 (18)
O12i—Sr1—O383.12 (18)O8—Sr4—O11i70.86 (15)
O2W—Sr1—O361.74 (16)O9—Sr4—N359.90 (15)
O1—Sr1—O3120.47 (16)O7—Sr4—N3107.85 (17)
O3Wii—Sr1—O3130.65 (16)O11—Sr4—N359.36 (15)
O12i—Sr1—N195.11 (18)O8—Sr4—N376.15 (16)
O2W—Sr1—N196.10 (18)O11i—Sr4—N3119.38 (15)
O1—Sr1—N160.36 (17)O9—Sr4—O6vi71.51 (16)
O3Wii—Sr1—N1108.48 (17)O7—Sr4—O6vi135.45 (15)
O3—Sr1—N160.20 (17)O11—Sr4—O6vi97.96 (15)
O12i—Sr1—O3W71.99 (17)O8—Sr4—O6vi150.09 (15)
O2W—Sr1—O3W128.95 (17)O11i—Sr4—O6vi131.62 (15)
O1—Sr1—O3W74.76 (16)N3—Sr4—O6vi74.97 (15)
O3Wii—Sr1—O3W73.25 (17)O9—Sr4—O1W135.47 (15)
O3—Sr1—O3W153.06 (15)O7—Sr4—O1W133.48 (17)
N1—Sr1—O3W130.77 (18)O11—Sr4—O1W80.57 (15)
O12i—Sr1—O1372.24 (16)O8—Sr4—O1W137.07 (15)
O2W—Sr1—O1378.70 (16)O11i—Sr4—O1W66.99 (15)
O1—Sr1—O13139.84 (16)N3—Sr4—O1W118.42 (17)
O3Wii—Sr1—O1392.16 (15)O6vi—Sr4—O1W66.09 (16)
O3—Sr1—O1397.88 (16)O9—Sr4—O1385.44 (14)
N1—Sr1—O13156.46 (16)O7—Sr4—O1371.41 (15)
O3W—Sr1—O1365.22 (16)O11—Sr4—O13153.92 (15)
O12i—Sr1—S193.46 (13)O8—Sr4—O13119.73 (15)
O2W—Sr1—S159.15 (13)O11i—Sr4—O1398.38 (14)
O1—Sr1—S1143.14 (11)N3—Sr4—O13142.25 (15)
O3Wii—Sr1—S177.33 (12)O6vi—Sr4—O1380.41 (15)
O3—Sr1—S195.25 (12)O1W—Sr4—O1374.98 (15)
N1—Sr1—S1152.63 (13)O9—Sr4—C1480.98 (18)
O3W—Sr1—S176.59 (12)O7—Sr4—C1424.74 (16)
O13—Sr1—S121.95 (9)O11—Sr4—C1497.67 (18)
O12i—Sr1—Sr1ii106.66 (15)O8—Sr4—C1424.96 (16)
O2W—Sr1—Sr1ii91.46 (12)O11i—Sr4—C1475.96 (17)
O1—Sr1—Sr1ii87.40 (11)N3—Sr4—C1493.81 (19)
O3Wii—Sr1—Sr1ii40.80 (12)O6vi—Sr4—C14152.35 (18)
O3—Sr1—Sr1ii149.20 (11)O1W—Sr4—C14139.31 (18)
N1—Sr1—Sr1ii143.83 (12)O13—Sr4—C1495.03 (18)
O3W—Sr1—Sr1ii39.61 (10)O9—Sr4—C21i152.67 (17)
O13—Sr1—Sr1ii59.69 (10)O7—Sr4—C21i81.37 (17)
S1—Sr1—Sr1ii55.76 (3)O11—Sr4—C21i81.62 (16)
O12i—Sr1—Sr290.88 (13)O8—Sr4—C21i81.46 (16)
O2W—Sr1—Sr239.73 (11)O11i—Sr4—C21i19.63 (13)
O1—Sr1—Sr2155.43 (11)N3—Sr4—C21i139.00 (15)
O3Wii—Sr1—Sr2110.68 (12)O6vi—Sr4—C21i126.47 (16)
O3—Sr1—Sr238.36 (11)O1W—Sr4—C21i61.05 (17)
N1—Sr1—Sr296.65 (14)O13—Sr4—C21i78.75 (15)
O3W—Sr1—Sr2129.80 (12)C14—Sr4—C21i78.40 (19)
O13—Sr1—Sr264.62 (11)O9—Sr4—Sr4i145.56 (10)
S1—Sr1—Sr257.24 (4)O7—Sr4—Sr4i106.38 (10)
Sr1ii—Sr1—Sr2111.20 (2)O11—Sr4—Sr4i31.67 (10)
O12i—Sr1—Sr442.51 (13)O8—Sr4—Sr4i68.98 (10)
O2W—Sr1—Sr496.70 (12)O11i—Sr4—Sr4i31.48 (10)
O1—Sr1—Sr4134.57 (10)N3—Sr4—Sr4i89.45 (11)
O3Wii—Sr1—Sr4121.89 (12)O6vi—Sr4—Sr4i118.16 (11)
O3—Sr1—Sr484.30 (12)O1W—Sr4—Sr4i70.97 (10)
N1—Sr1—Sr4129.61 (12)O13—Sr4—Sr4i127.69 (10)
O3W—Sr1—Sr470.49 (11)C14—Sr4—Sr4i86.29 (14)
O13—Sr1—Sr431.19 (9)C21i—Sr4—Sr4i50.23 (11)
S1—Sr1—Sr451.20 (3)O2—C1—O1124.8 (7)
Sr1ii—Sr1—Sr484.14 (3)O2—C1—C2117.7 (7)
Sr2—Sr1—Sr465.79 (3)O1—C1—C2117.5 (7)
O12i—Sr1—H3WB71.2 (14)O2—C1—Sr3vii64.4 (4)
O2W—Sr1—H3WB141.7 (11)O1—C1—Sr3vii60.5 (4)
O1—Sr1—H3WB60.0 (9)C2—C1—Sr3vii174.7 (5)
O3Wii—Sr1—H3WB75.8 (13)N1—C2—C3122.2 (7)
O3—Sr1—H3WB153.5 (13)N1—C2—C1115.5 (7)
N1—Sr1—H3WB114.9 (8)C3—C2—C1122.3 (8)
O3W—Sr1—H3WB15.9 (8)C4—C3—C2119.1 (9)
O13—Sr1—H3WB80.5 (9)C4—C3—H3120.5
S1—Sr1—H3WB92.5 (8)C2—C3—H3120.5
Sr1ii—Sr1—H3WB50.3 (11)C3—C4—C5119.3 (9)
Sr2—Sr1—H3WB144.4 (9)C3—C4—H4120.4
Sr4—Sr1—H3WB80.9 (11)C5—C4—H4120.4
O14—Sr2—O775.50 (15)C4—C5—C6119.6 (8)
O14—Sr2—O2iii67.32 (16)C4—C5—H5120.2
O7—Sr2—O2iii82.66 (17)C6—C5—H5120.2
O14—Sr2—O5iv93.93 (16)N1—C6—C5121.4 (8)
O7—Sr2—O5iv167.79 (16)N1—C6—C7116.3 (7)
O2iii—Sr2—O5iv87.65 (16)C5—C6—C7122.3 (8)
O14—Sr2—N2135.60 (17)O3—C7—O4126.1 (8)
O7—Sr2—N261.45 (16)O3—C7—C6118.6 (7)
O2iii—Sr2—N295.47 (16)O4—C7—C6115.3 (8)
O5iv—Sr2—N2127.25 (17)O6—C8—O5126.2 (7)
O14—Sr2—O3107.03 (16)O6—C8—C9118.8 (6)
O7—Sr2—O379.35 (17)O5—C8—C9115.0 (7)
O2iii—Sr2—O3161.99 (16)N2—C9—C10122.6 (7)
O5iv—Sr2—O3110.08 (16)N2—C9—C8118.5 (6)
N2—Sr2—O376.55 (15)C10—C9—C8118.8 (7)
O14—Sr2—O5160.03 (14)C11—C10—C9117.1 (8)
O7—Sr2—O5121.61 (14)C11—C10—H10121.4
O2iii—Sr2—O5102.64 (16)C9—C10—H10121.4
O5iv—Sr2—O567.77 (16)C12—C11—C10120.6 (7)
N2—Sr2—O560.16 (15)C12—C11—H11119.7
O3—Sr2—O587.53 (16)C10—C11—H11119.7
O14—Sr2—O2W64.89 (16)C11—C12—C13119.0 (7)
O7—Sr2—O2W107.23 (16)C11—C12—H12120.5
O2iii—Sr2—O2W126.27 (16)C13—C12—H12120.5
O5iv—Sr2—O2W72.76 (15)N2—C13—C12121.3 (7)
N2—Sr2—O2W136.32 (16)N2—C13—C14116.2 (6)
O3—Sr2—O2W59.77 (15)C12—C13—C14122.3 (7)
O5—Sr2—O2W114.11 (16)O7—C14—O8122.3 (7)
O14—Sr2—C1492.15 (17)O7—C14—C13117.5 (6)
O7—Sr2—C1417.51 (16)O8—C14—C13120.2 (7)
O2iii—Sr2—C1483.94 (16)O7—C14—Sr460.4 (4)
O5iv—Sr2—C14166.83 (16)O8—C14—Sr462.6 (4)
N2—Sr2—C1444.12 (18)C13—C14—Sr4170.4 (5)
O3—Sr2—C1479.13 (16)O8—C14—Sr2158.4 (5)
O5—Sr2—C14104.22 (16)C13—C14—Sr280.6 (4)
O2W—Sr2—C14120.41 (16)Sr4—C14—Sr298.1 (2)
O14—Sr2—Sr168.94 (11)O9—C15—O10123.4 (6)
O7—Sr2—Sr172.93 (12)O9—C15—C16118.6 (6)
O2iii—Sr2—Sr1133.87 (13)O10—C15—C16118.0 (7)
O5iv—Sr2—Sr1109.34 (11)O9—C15—Sr359.5 (3)
N2—Sr2—Sr1105.67 (12)O10—C15—Sr363.9 (3)
O3—Sr2—Sr138.22 (12)C16—C15—Sr3177.8 (5)
O5—Sr2—Sr1123.48 (11)N3—C16—C17121.7 (6)
O2W—Sr2—Sr137.20 (11)N3—C16—C15114.4 (6)
C14—Sr2—Sr183.75 (12)C17—C16—C15123.9 (6)
O14—Sr2—Sr2iv129.23 (12)C18—C17—C16119.0 (7)
O7—Sr2—Sr2iv155.26 (11)C18—C17—H17120.5
O2iii—Sr2—Sr2iv105.76 (12)C16—C17—H17120.5
O5iv—Sr2—Sr2iv35.78 (11)C19—C18—C17118.9 (7)
N2—Sr2—Sr2iv94.25 (13)C19—C18—H18120.6
O3—Sr2—Sr2iv91.06 (12)C17—C18—H18120.6
O5—Sr2—Sr2iv34.40 (9)C18—C19—C20119.5 (6)
O2W—Sr2—Sr2iv86.80 (12)C18—C19—H19120.2
C14—Sr2—Sr2iv138.34 (13)C20—C19—H19120.2
Sr1—Sr2—Sr2iv112.80 (2)N3—C20—C19123.0 (6)
O14—Sr2—Sr332.24 (11)N3—C20—C21113.9 (6)
O7—Sr2—Sr374.02 (11)C19—C20—C21123.1 (6)
O2iii—Sr2—Sr335.27 (12)O11—C21—O12124.1 (6)
O5iv—Sr2—Sr393.78 (11)O11—C21—C20119.3 (6)
N2—Sr2—Sr3117.96 (12)O12—C21—C20116.6 (6)
O3—Sr2—Sr3135.75 (12)O11—C21—Sr4i46.2 (3)
O5—Sr2—Sr3136.60 (11)O12—C21—Sr4i79.8 (4)
O2W—Sr2—Sr395.40 (12)C20—C21—Sr4i159.9 (5)
C14—Sr2—Sr385.18 (13)C2—N1—C6118.5 (6)
Sr1—Sr2—Sr399.41 (4)C2—N1—Sr1120.8 (5)
Sr2iv—Sr2—Sr3125.97 (3)C6—N1—Sr1120.6 (5)
O9ii—Sr3—O9147.6 (2)C9—N2—C13119.1 (6)
O9ii—Sr3—O14ii77.82 (15)C9—N2—Sr2120.7 (4)
O9—Sr3—O14ii73.23 (15)C13—N2—Sr2119.1 (5)
O9ii—Sr3—O1473.23 (15)C20—N3—C16117.8 (6)
O9—Sr3—O1477.82 (15)C20—N3—Sr4122.2 (4)
O14ii—Sr3—O1452.8 (2)C16—N3—Sr4120.0 (4)
O9ii—Sr3—O10155.58 (15)C1—O1—Sr1125.5 (5)
O9—Sr3—O1049.32 (14)C1—O1—Sr3vii95.7 (4)
O14ii—Sr3—O10103.13 (15)Sr1—O1—Sr3vii137.0 (2)
O14—Sr3—O10127.14 (14)C1—O2—Sr2vii154.7 (5)
O9ii—Sr3—O10ii49.32 (14)C1—O2—Sr3vii91.8 (4)
O9—Sr3—O10ii155.58 (15)Sr2vii—O2—Sr3vii112.35 (18)
O14ii—Sr3—O10ii127.14 (14)C7—O3—Sr1124.1 (5)
O14—Sr3—O10ii103.13 (15)C7—O3—Sr2127.3 (5)
O10—Sr3—O10ii124.7 (2)Sr1—O3—Sr2103.42 (18)
O9ii—Sr3—O1iii116.42 (14)C8—O5—Sr2iv122.5 (5)
O9—Sr3—O1iii86.90 (15)C8—O5—Sr2121.8 (5)
O14ii—Sr3—O1iii155.73 (14)Sr2iv—O5—Sr2109.82 (16)
O14—Sr3—O1iii110.12 (15)C8—O6—Sr4viii160.6 (4)
O10—Sr3—O1iii72.33 (15)C14—O7—Sr2124.9 (5)
O10ii—Sr3—O1iii69.70 (14)C14—O7—Sr494.8 (4)
O9ii—Sr3—O1v86.90 (14)Sr2—O7—Sr4140.29 (19)
O9—Sr3—O1v116.42 (14)C14—O8—Sr492.5 (4)
O14ii—Sr3—O1v110.12 (15)C15—O9—Sr396.1 (4)
O14—Sr3—O1v155.73 (14)C15—O9—Sr4124.3 (4)
O10—Sr3—O1v69.70 (14)Sr3—O9—Sr4134.64 (19)
O10ii—Sr3—O1v72.33 (15)C15—O10—Sr391.2 (4)
O1iii—Sr3—O1v91.0 (2)C21—O11—Sr4125.0 (4)
O9ii—Sr3—O2v80.63 (15)C21—O11—Sr4i114.2 (4)
O9—Sr3—O2v98.34 (15)Sr4—O11—Sr4i116.85 (18)
O14ii—Sr3—O2v62.66 (15)C21—O12—Sr1i171.5 (5)
O14—Sr3—O2v113.72 (15)S1—O13—Sr1114.6 (3)
O10—Sr3—O2v78.41 (15)S1—O13—Sr4119.8 (3)
O10ii—Sr3—O2v103.33 (15)Sr1—O13—Sr4117.98 (16)
O1iii—Sr3—O2v135.99 (15)S1—O14—Sr2137.7 (3)
O1v—Sr3—O2v47.58 (15)S1—O14—Sr399.7 (3)
O9ii—Sr3—O2iii98.34 (15)Sr2—O14—Sr3117.30 (18)
O9—Sr3—O2iii80.63 (15)Sr1—O2W—Sr2103.07 (16)
O14ii—Sr3—O2iii113.72 (15)Sr1—O2W—H2WB118 (5)
O14—Sr3—O2iii62.66 (15)Sr2—O2W—H2WB116 (5)
O10—Sr3—O2iii103.33 (15)Sr1—O2W—H2WA119 (5)
O10ii—Sr3—O2iii78.41 (15)Sr2—O2W—H2WA99 (5)
O1iii—Sr3—O2iii47.58 (15)H2WB—O2W—H2WA101 (6)
O1v—Sr3—O2iii135.99 (16)Sr4—O1W—H1WB105 (6)
O2v—Sr3—O2iii176.4 (2)Sr4—O1W—H1WA108 (5)
O9ii—Sr3—C15164.67 (19)H1WB—O1W—H1WA93 (7)
O9—Sr3—C1524.41 (17)Sr1ii—O3W—Sr199.58 (17)
O14ii—Sr3—C1587.77 (18)Sr1ii—O3W—H3WB122 (5)
O14—Sr3—C15102.23 (18)Sr1—O3W—H3WB101 (6)
O10—Sr3—C1524.91 (16)Sr1ii—O3W—H3WA110 (5)
O10ii—Sr3—C15144.82 (19)Sr1—O3W—H3WA107 (5)
O1iii—Sr3—C1578.91 (17)H3WB—O3W—H3WA114 (7)
O1v—Sr3—C1593.27 (18)O14—S1—O14ii107.8 (4)
O2v—Sr3—C1588.17 (18)O14—S1—O13ii112.8 (3)
O2iii—Sr3—C1592.18 (18)O14ii—S1—O13ii107.1 (3)
O9ii—Sr3—C15ii24.41 (17)O14—S1—O13107.1 (3)
O9—Sr3—C15ii164.67 (19)O14ii—S1—O13112.8 (3)
O14ii—Sr3—C15ii102.23 (18)O13ii—S1—O13109.3 (4)
O14—Sr3—C15ii87.77 (18)O14—S1—Sr353.9 (2)
O10—Sr3—C15ii144.82 (19)O14ii—S1—Sr353.9 (2)
O10ii—Sr3—C15ii24.91 (16)O13ii—S1—Sr3125.4 (2)
O1iii—Sr3—C15ii93.27 (18)O13—S1—Sr3125.4 (2)
O1v—Sr3—C15ii78.91 (17)O14—S1—Sr1ii152.4 (2)
O2v—Sr3—C15ii92.18 (18)O14ii—S1—Sr1ii95.1 (2)
O2iii—Sr3—C15ii88.17 (18)O13—S1—Sr1ii76.6 (2)
C15—Sr3—C15ii168.9 (3)O14—S1—Sr195.1 (2)
O9—Sr4—O772.47 (16)O14ii—S1—Sr1152.4 (2)
O9—Sr4—O11118.99 (15)O13ii—S1—Sr176.6 (2)
O7—Sr4—O11122.27 (14)
O12i—Sr1—Sr2—O1497.37 (18)O3—Sr2—O5—C857.9 (5)
O2W—Sr1—Sr2—O1475.8 (2)O2W—Sr2—O5—C8113.0 (5)
O1—Sr1—Sr2—O14147.9 (3)C14—Sr2—O5—C820.2 (5)
O3Wii—Sr1—Sr2—O1454.73 (17)Sr1—Sr2—O5—C871.6 (5)
O3—Sr1—Sr2—O14175.1 (2)Sr2iv—Sr2—O5—C8153.4 (6)
N1—Sr1—Sr2—O14167.38 (16)Sr3—Sr2—O5—C8118.4 (5)
O3W—Sr1—Sr2—O1430.31 (18)O14—Sr2—O5—Sr2iv42.2 (5)
O13—Sr1—Sr2—O1427.55 (16)O7—Sr2—O5—Sr2iv171.40 (17)
S1—Sr1—Sr2—O143.83 (12)O2iii—Sr2—O5—Sr2iv99.51 (18)
Sr1ii—Sr1—Sr2—O1410.90 (12)O5iv—Sr2—O5—Sr2iv17.4 (2)
Sr4—Sr1—Sr2—O1461.98 (12)N2—Sr2—O5—Sr2iv171.4 (2)
O12i—Sr1—Sr2—O716.72 (18)O3—Sr2—O5—Sr2iv95.51 (18)
O2W—Sr1—Sr2—O7156.5 (2)O2W—Sr2—O5—Sr2iv40.4 (2)
O1—Sr1—Sr2—O7131.5 (3)C14—Sr2—O5—Sr2iv173.64 (18)
O3Wii—Sr1—Sr2—O7135.38 (17)Sr1—Sr2—O5—Sr2iv81.75 (17)
O3—Sr1—Sr2—O794.4 (2)Sr3—Sr2—O5—Sr2iv88.21 (19)
N1—Sr1—Sr2—O7111.97 (16)O5—C8—O6—Sr4viii174.6 (10)
O3W—Sr1—Sr2—O750.35 (17)C9—C8—O6—Sr4viii8 (2)
O13—Sr1—Sr2—O753.10 (15)O8—C14—O7—Sr2168.8 (5)
S1—Sr1—Sr2—O776.83 (12)C13—C14—O7—Sr212.1 (9)
Sr1ii—Sr1—Sr2—O791.56 (12)Sr4—C14—O7—Sr2178.6 (5)
Sr4—Sr1—Sr2—O718.67 (11)O8—C14—O7—Sr49.7 (7)
O12i—Sr1—Sr2—O2iii78.0 (2)C13—C14—O7—Sr4169.4 (5)
O2W—Sr1—Sr2—O2iii95.2 (2)Sr2—C14—O7—Sr4178.6 (5)
O1—Sr1—Sr2—O2iii167.3 (3)O14—Sr2—O7—C14161.5 (6)
O3Wii—Sr1—Sr2—O2iii74.1 (2)O2iii—Sr2—O7—C1493.1 (6)
O3—Sr1—Sr2—O2iii155.7 (2)O5iv—Sr2—O7—C14130.8 (8)
N1—Sr1—Sr2—O2iii173.24 (18)N2—Sr2—O7—C147.2 (5)
O3W—Sr1—Sr2—O2iii10.9 (2)O3—Sr2—O7—C1487.6 (6)
O13—Sr1—Sr2—O2iii8.17 (18)O5—Sr2—O7—C147.2 (6)
S1—Sr1—Sr2—O2iii15.55 (15)O2W—Sr2—O7—C14141.1 (6)
Sr1ii—Sr1—Sr2—O2iii30.28 (15)Sr1—Sr2—O7—C14126.5 (6)
Sr4—Sr1—Sr2—O2iii42.60 (15)Sr2iv—Sr2—O7—C1418.9 (8)
O12i—Sr1—Sr2—O5iv175.91 (18)Sr3—Sr2—O7—C14128.1 (6)
O2W—Sr1—Sr2—O5iv10.9 (2)O14—Sr2—O7—Sr416.2 (3)
O1—Sr1—Sr2—O5iv61.2 (3)O2iii—Sr2—O7—Sr484.6 (3)
O3Wii—Sr1—Sr2—O5iv31.99 (17)O5iv—Sr2—O7—Sr446.9 (10)
O3—Sr1—Sr2—O5iv98.2 (2)N2—Sr2—O7—Sr4175.0 (4)
N1—Sr1—Sr2—O5iv80.66 (16)O3—Sr2—O7—Sr494.6 (3)
O3W—Sr1—Sr2—O5iv117.02 (18)O5—Sr2—O7—Sr4175.0 (3)
O13—Sr1—Sr2—O5iv114.27 (15)O2W—Sr2—O7—Sr441.1 (4)
S1—Sr1—Sr2—O5iv90.54 (12)C14—Sr2—O7—Sr4177.7 (8)
Sr1ii—Sr1—Sr2—O5iv75.81 (12)Sr1—Sr2—O7—Sr455.8 (3)
Sr4—Sr1—Sr2—O5iv148.69 (12)Sr2iv—Sr2—O7—Sr4163.36 (10)
O12i—Sr1—Sr2—N236.03 (19)Sr3—Sr2—O7—Sr449.7 (3)
O2W—Sr1—Sr2—N2150.8 (2)O9—Sr4—O7—C14107.0 (5)
O1—Sr1—Sr2—N278.7 (3)O11—Sr4—O7—C146.7 (5)
O3Wii—Sr1—Sr2—N2171.87 (18)O8—Sr4—O7—C145.1 (4)
O3—Sr1—Sr2—N241.7 (2)O11i—Sr4—O7—C1462.1 (4)
N1—Sr1—Sr2—N259.22 (17)N3—Sr4—O7—C1457.9 (5)
O3W—Sr1—Sr2—N2103.09 (18)O6vi—Sr4—O7—C14144.4 (4)
O13—Sr1—Sr2—N2105.85 (16)O1W—Sr4—O7—C14116.0 (4)
S1—Sr1—Sr2—N2129.58 (13)O13—Sr4—O7—C14162.0 (5)
Sr1ii—Sr1—Sr2—N2144.30 (13)C21i—Sr4—O7—C1481.0 (4)
Sr4—Sr1—Sr2—N271.42 (13)Sr4i—Sr4—O7—C1437.0 (4)
O12i—Sr1—Sr2—O377.7 (2)O9—Sr4—O7—Sr271.1 (3)
O2W—Sr1—Sr2—O3109.1 (3)O11—Sr4—O7—Sr2175.2 (3)
O1—Sr1—Sr2—O337.0 (3)O8—Sr4—O7—Sr2173.0 (4)
O3Wii—Sr1—Sr2—O3130.2 (2)O11i—Sr4—O7—Sr2119.8 (3)
N1—Sr1—Sr2—O317.5 (2)N3—Sr4—O7—Sr2120.3 (3)
O3W—Sr1—Sr2—O3144.8 (2)O6vi—Sr4—O7—Sr233.8 (5)
O13—Sr1—Sr2—O3147.5 (2)O1W—Sr4—O7—Sr265.8 (4)
S1—Sr1—Sr2—O3171.27 (17)O13—Sr4—O7—Sr219.9 (3)
Sr1ii—Sr1—Sr2—O3174.00 (17)C14—Sr4—O7—Sr2178.1 (7)
Sr4—Sr1—Sr2—O3113.12 (18)C21i—Sr4—O7—Sr2100.9 (4)
O12i—Sr1—Sr2—O5100.30 (18)Sr4i—Sr4—O7—Sr2144.9 (3)
O2W—Sr1—Sr2—O586.5 (2)O7—C14—O8—Sr49.5 (7)
O1—Sr1—Sr2—O514.4 (3)C13—C14—O8—Sr4169.5 (6)
O3Wii—Sr1—Sr2—O5107.60 (17)Sr2—C14—O8—Sr428.2 (13)
O3—Sr1—Sr2—O522.6 (2)O9—Sr4—O8—C1474.2 (4)
N1—Sr1—Sr2—O55.05 (16)O7—Sr4—O8—C145.1 (4)
O3W—Sr1—Sr2—O5167.37 (17)O11—Sr4—O8—C14164.6 (4)
O13—Sr1—Sr2—O5170.12 (15)O11i—Sr4—O8—C1497.9 (4)
S1—Sr1—Sr2—O5166.15 (11)N3—Sr4—O8—C14133.8 (4)
Sr1ii—Sr1—Sr2—O5151.42 (11)O6vi—Sr4—O8—C14118.4 (4)
Sr4—Sr1—Sr2—O5135.69 (11)O1W—Sr4—O8—C14109.2 (4)
O12i—Sr1—Sr2—O2W173.2 (2)O13—Sr4—O8—C149.1 (4)
O1—Sr1—Sr2—O2W72.1 (3)C21i—Sr4—O8—C1480.8 (4)
O3Wii—Sr1—Sr2—O2W21.1 (2)Sr4i—Sr4—O8—C14131.4 (4)
O3—Sr1—Sr2—O2W109.1 (3)O10—C15—O9—Sr30.9 (8)
N1—Sr1—Sr2—O2W91.6 (2)C16—C15—O9—Sr3178.7 (5)
O3W—Sr1—Sr2—O2W106.1 (2)O10—C15—O9—Sr4159.1 (5)
O13—Sr1—Sr2—O2W103.4 (2)C16—C15—O9—Sr420.5 (9)
S1—Sr1—Sr2—O2W79.7 (2)Sr3—C15—O9—Sr4158.2 (5)
Sr1ii—Sr1—Sr2—O2W64.9 (2)O9ii—Sr3—O9—C15152.0 (5)
Sr4—Sr1—Sr2—O2W137.8 (2)O14ii—Sr3—O9—C15124.4 (5)
O12i—Sr1—Sr2—C142.64 (19)O14—Sr3—O9—C15178.9 (5)
O2W—Sr1—Sr2—C14170.6 (2)O10—Sr3—O9—C150.5 (4)
O1—Sr1—Sr2—C14117.4 (3)O10ii—Sr3—O9—C1586.1 (6)
O3Wii—Sr1—Sr2—C14149.46 (18)O1iii—Sr3—O9—C1569.7 (5)
O3—Sr1—Sr2—C1480.4 (2)O1v—Sr3—O9—C1519.9 (5)
N1—Sr1—Sr2—C1497.88 (17)O2v—Sr3—O9—C1566.4 (5)
O3W—Sr1—Sr2—C1464.43 (18)O2iii—Sr3—O9—C15117.2 (5)
O13—Sr1—Sr2—C1467.19 (16)C15ii—Sr3—O9—C15160.8 (6)
S1—Sr1—Sr2—C1490.91 (13)O9ii—Sr3—O9—Sr42.5 (2)
Sr1ii—Sr1—Sr2—C14105.64 (13)O14ii—Sr3—O9—Sr430.1 (3)
Sr4—Sr1—Sr2—C1432.76 (13)O14—Sr3—O9—Sr424.4 (3)
O12i—Sr1—Sr2—Sr2iv137.64 (14)O10—Sr3—O9—Sr4155.0 (4)
O2W—Sr1—Sr2—Sr2iv49.16 (19)O10ii—Sr3—O9—Sr4119.4 (4)
O1—Sr1—Sr2—Sr2iv22.9 (2)O1iii—Sr3—O9—Sr4135.8 (3)
O3Wii—Sr1—Sr2—Sr2iv70.26 (13)O1v—Sr3—O9—Sr4134.6 (3)
O3—Sr1—Sr2—Sr2iv59.92 (18)O2v—Sr3—O9—Sr488.2 (3)
N1—Sr1—Sr2—Sr2iv42.39 (12)O2iii—Sr3—O9—Sr488.3 (3)
O3W—Sr1—Sr2—Sr2iv155.29 (13)C15—Sr3—O9—Sr4154.5 (6)
O13—Sr1—Sr2—Sr2iv152.54 (10)C15ii—Sr3—O9—Sr444.7 (9)
S1—Sr1—Sr2—Sr2iv128.81 (4)O7—Sr4—O9—C15138.5 (6)
Sr1ii—Sr1—Sr2—Sr2iv114.08 (4)O11—Sr4—O9—C1520.8 (6)
Sr4—Sr1—Sr2—Sr2iv173.04 (3)O8—Sr4—O9—C1590.4 (6)
O12i—Sr1—Sr2—Sr386.67 (14)O11i—Sr4—O9—C15109.8 (6)
O2W—Sr1—Sr2—Sr386.53 (19)N3—Sr4—O9—C1514.9 (5)
O1—Sr1—Sr2—Sr3158.6 (2)O6vi—Sr4—O9—C1568.1 (6)
O3Wii—Sr1—Sr2—Sr365.43 (13)O1W—Sr4—O9—C1586.4 (6)
O3—Sr1—Sr2—Sr3164.39 (17)O13—Sr4—O9—C15149.5 (6)
N1—Sr1—Sr2—Sr3178.08 (11)C14—Sr4—O9—C15114.6 (6)
O3W—Sr1—Sr2—Sr319.60 (13)C21i—Sr4—O9—C15156.0 (5)
O13—Sr1—Sr2—Sr316.85 (10)Sr4i—Sr4—O9—C1545.0 (7)
S1—Sr1—Sr2—Sr36.878 (13)O7—Sr4—O9—Sr372.7 (3)
Sr1ii—Sr1—Sr2—Sr321.60 (3)O11—Sr4—O9—Sr3169.6 (2)
Sr4—Sr1—Sr2—Sr351.28 (3)O8—Sr4—O9—Sr3120.8 (3)
O2—C1—C2—N1174.6 (6)O11i—Sr4—O9—Sr3101.4 (4)
O1—C1—C2—N13.5 (9)N3—Sr4—O9—Sr3163.6 (4)
O2—C1—C2—C34.7 (10)O6vi—Sr4—O9—Sr380.7 (3)
O1—C1—C2—C3177.3 (7)O1W—Sr4—O9—Sr362.4 (4)
N1—C2—C3—C40.3 (13)O13—Sr4—O9—Sr30.7 (3)
C1—C2—C3—C4178.9 (8)C14—Sr4—O9—Sr396.6 (3)
C2—C3—C4—C50.3 (14)C21i—Sr4—O9—Sr355.2 (5)
C3—C4—C5—C60.9 (13)Sr4i—Sr4—O9—Sr3166.25 (12)
C4—C5—C6—N11.5 (12)O9—C15—O10—Sr30.8 (8)
C4—C5—C6—C7179.4 (7)C16—C15—O10—Sr3178.7 (6)
N1—C6—C7—O30.5 (10)O9ii—Sr3—O10—C15142.7 (5)
C5—C6—C7—O3178.7 (7)O9—Sr3—O10—C150.4 (4)
N1—C6—C7—O4179.2 (6)O14ii—Sr3—O10—C1553.3 (4)
C5—C6—C7—O41.6 (10)O14—Sr3—O10—C150.3 (5)
O6—C8—C9—N2170.6 (7)O10ii—Sr3—O10—C15150.3 (4)
O5—C8—C9—N27.5 (10)O1iii—Sr3—O10—C15101.9 (4)
O6—C8—C9—C105.9 (11)O1v—Sr3—O10—C15160.2 (4)
O5—C8—C9—C10176.0 (7)O2v—Sr3—O10—C15111.4 (4)
N2—C9—C10—C114.1 (13)O2iii—Sr3—O10—C1565.3 (4)
C8—C9—C10—C11179.6 (8)C15ii—Sr3—O10—C15171.6 (3)
C9—C10—C11—C123.4 (14)O12—C21—O11—Sr4175.5 (5)
C10—C11—C12—C130.4 (15)C20—C21—O11—Sr45.6 (9)
C11—C12—C13—N23.9 (14)Sr4i—C21—O11—Sr4156.9 (6)
C11—C12—C13—C14171.1 (8)O12—C21—O11—Sr4i18.6 (9)
N2—C13—C14—O710.1 (10)C20—C21—O11—Sr4i162.5 (5)
C12—C13—C14—O7165.2 (8)O9—Sr4—O11—C212.5 (6)
N2—C13—C14—O8170.8 (6)O7—Sr4—O11—C2189.2 (6)
C12—C13—C14—O813.9 (11)O8—Sr4—O11—C2179.9 (5)
N2—C13—C14—Sr22.6 (5)O11i—Sr4—O11—C21156.3 (6)
C12—C13—C14—Sr2172.6 (8)N3—Sr4—O11—C213.5 (5)
O9—Sr4—C14—O767.4 (4)O6vi—Sr4—O11—C2170.8 (5)
O11—Sr4—C14—O7174.3 (4)O1W—Sr4—O11—C21134.8 (5)
O8—Sr4—C14—O7170.8 (7)O13—Sr4—O11—C21155.2 (5)
O11i—Sr4—C14—O7114.5 (4)C14—Sr4—O11—C2186.4 (5)
N3—Sr4—C14—O7126.1 (4)C21i—Sr4—O11—C21163.4 (5)
O6vi—Sr4—C14—O761.8 (6)Sr4i—Sr4—O11—C21156.3 (6)
O1W—Sr4—C14—O789.9 (5)O9—Sr4—O11—Sr4i153.87 (18)
O13—Sr4—C14—O717.1 (4)O7—Sr4—O11—Sr4i67.2 (2)
C21i—Sr4—C14—O794.6 (4)O8—Sr4—O11—Sr4i76.5 (2)
Sr4i—Sr4—C14—O7144.7 (4)O11i—Sr4—O11—Sr4i0.0
O9—Sr4—C14—O8103.3 (4)N3—Sr4—O11—Sr4i159.9 (3)
O7—Sr4—C14—O8170.8 (7)O6vi—Sr4—O11—Sr4i132.91 (19)
O11—Sr4—C14—O814.9 (4)O1W—Sr4—O11—Sr4i68.9 (2)
O11i—Sr4—C14—O874.7 (4)O13—Sr4—O11—Sr4i48.5 (4)
N3—Sr4—C14—O844.6 (4)C14—Sr4—O11—Sr4i70.0 (2)
O6vi—Sr4—C14—O8109.0 (5)C21i—Sr4—O11—Sr4i7.03 (19)
O1W—Sr4—C14—O899.4 (4)O12i—Sr1—O13—S1164.6 (3)
O13—Sr4—C14—O8172.1 (4)O2W—Sr1—O13—S125.5 (3)
C21i—Sr4—C14—O894.7 (4)O1—Sr1—O13—S1112.2 (3)
Sr4i—Sr4—C14—O844.6 (4)O3Wii—Sr1—O13—S147.1 (3)
O9—Sr4—C14—Sr266.52 (17)O3—Sr1—O13—S184.5 (3)
O7—Sr4—C14—Sr20.9 (3)N1—Sr1—O13—S1104.7 (4)
O11—Sr4—C14—Sr2175.20 (16)O3W—Sr1—O13—S1117.5 (3)
O8—Sr4—C14—Sr2169.9 (5)Sr1ii—Sr1—O13—S173.0 (3)
O11i—Sr4—C14—Sr2115.43 (19)Sr2—Sr1—O13—S164.8 (3)
N3—Sr4—C14—Sr2125.22 (17)Sr4—Sr1—O13—S1149.5 (4)
O6vi—Sr4—C14—Sr260.9 (4)O12i—Sr1—O13—Sr415.1 (2)
O1W—Sr4—C14—Sr290.8 (3)O2W—Sr1—O13—Sr4124.0 (2)
O13—Sr4—C14—Sr218.04 (18)O1—Sr1—O13—Sr498.3 (2)
C21i—Sr4—C14—Sr295.45 (19)O3Wii—Sr1—O13—Sr4163.4 (2)
Sr4i—Sr4—C14—Sr2145.58 (15)O3—Sr1—O13—Sr465.0 (2)
O14—Sr2—C14—O717.9 (6)N1—Sr1—O13—Sr444.8 (5)
O2iii—Sr2—C14—O784.8 (6)O3W—Sr1—O13—Sr493.0 (2)
O5iv—Sr2—C14—O7135.4 (7)S1—Sr1—O13—Sr4149.5 (4)
N2—Sr2—C14—O7170.9 (7)Sr1ii—Sr1—O13—Sr4137.5 (2)
O3—Sr2—C14—O789.0 (6)Sr2—Sr1—O13—Sr484.68 (18)
O5—Sr2—C14—O7173.6 (6)O9—Sr4—O13—S18.1 (3)
O2W—Sr2—C14—O744.0 (6)O7—Sr4—O13—S181.1 (3)
Sr1—Sr2—C14—O750.6 (6)O11—Sr4—O13—S1152.5 (3)
Sr2iv—Sr2—C14—O7168.2 (5)O8—Sr4—O13—S192.4 (3)
Sr3—Sr2—C14—O749.4 (6)O11i—Sr4—O13—S1165.1 (3)
O14—Sr2—C14—O88.5 (13)N3—Sr4—O13—S114.3 (5)
O7—Sr2—C14—O826.4 (11)O6vi—Sr4—O13—S163.9 (3)
O2iii—Sr2—C14—O858.4 (13)O1W—Sr4—O13—S1131.6 (3)
O5iv—Sr2—C14—O8109.0 (14)C14—Sr4—O13—S188.6 (3)
N2—Sr2—C14—O8162.8 (14)C21i—Sr4—O13—S1165.7 (3)
O3—Sr2—C14—O8115.4 (13)Sr4i—Sr4—O13—S1177.8 (2)
O5—Sr2—C14—O8160.0 (13)O9—Sr4—O13—Sr1139.8 (2)
O2W—Sr2—C14—O870.4 (13)O7—Sr4—O13—Sr166.8 (2)
Sr1—Sr2—C14—O877.0 (13)O11—Sr4—O13—Sr159.7 (4)
Sr2iv—Sr2—C14—O8165.4 (12)O8—Sr4—O13—Sr155.5 (2)
Sr3—Sr2—C14—O823.0 (13)O11i—Sr4—O13—Sr117.2 (2)
O14—Sr2—C14—C13172.9 (4)N3—Sr4—O13—Sr1162.2 (2)
O7—Sr2—C14—C13169.2 (8)O6vi—Sr4—O13—Sr1148.2 (2)
O2iii—Sr2—C14—C13106.0 (4)O1W—Sr4—O13—Sr180.5 (2)
O5iv—Sr2—C14—C1355.5 (9)C14—Sr4—O13—Sr159.3 (2)
N2—Sr2—C14—C131.7 (4)C21i—Sr4—O13—Sr117.8 (2)
O3—Sr2—C14—C1380.1 (4)Sr4i—Sr4—O13—Sr129.9 (3)
O5—Sr2—C14—C134.5 (4)O7—Sr2—O14—S165.1 (4)
O2W—Sr2—C14—C13125.1 (4)O2iii—Sr2—O14—S1153.1 (5)
Sr1—Sr2—C14—C13118.5 (4)O5iv—Sr2—O14—S1121.1 (4)
Sr2iv—Sr2—C14—C130.9 (5)N2—Sr2—O14—S179.3 (5)
Sr3—Sr2—C14—C13141.4 (4)O3—Sr2—O14—S18.7 (4)
O14—Sr2—C14—Sr416.6 (2)O5—Sr2—O14—S1144.0 (4)
O7—Sr2—C14—Sr41.3 (5)O2W—Sr2—O14—S152.2 (4)
O2iii—Sr2—C14—Sr483.5 (2)C14—Sr2—O14—S170.6 (4)
O5iv—Sr2—C14—Sr4134.1 (7)Sr1—Sr2—O14—S111.8 (4)
N2—Sr2—C14—Sr4172.1 (3)Sr2iv—Sr2—O14—S1114.6 (4)
O3—Sr2—C14—Sr490.3 (2)Sr3—Sr2—O14—S1148.1 (6)
O5—Sr2—C14—Sr4174.91 (17)O7—Sr2—O14—Sr382.9 (2)
O2W—Sr2—C14—Sr445.3 (3)O2iii—Sr2—O14—Sr35.06 (17)
Sr1—Sr2—C14—Sr451.91 (15)O5iv—Sr2—O14—Sr390.9 (2)
Sr2iv—Sr2—C14—Sr4169.51 (4)N2—Sr2—O14—Sr368.7 (3)
Sr3—Sr2—C14—Sr448.13 (16)O3—Sr2—O14—Sr3156.74 (18)
O9ii—Sr3—C15—O972.0 (10)O5—Sr2—O14—Sr367.9 (5)
O14ii—Sr3—C15—O952.2 (4)O2W—Sr2—O14—Sr3159.7 (2)
O14—Sr3—C15—O91.1 (5)C14—Sr2—O14—Sr377.5 (2)
O10—Sr3—C15—O9179.2 (7)Sr1—Sr2—O14—Sr3159.9 (2)
O10ii—Sr3—C15—O9134.3 (4)Sr2iv—Sr2—O14—Sr397.28 (18)
O1iii—Sr3—C15—O9107.4 (5)O9ii—Sr3—O14—S187.2 (2)
O1v—Sr3—C15—O9162.3 (4)O9—Sr3—O14—S178.1 (2)
O2v—Sr3—C15—O9114.9 (4)O14ii—Sr3—O14—S10.000 (1)
O2iii—Sr3—C15—O961.4 (5)O10—Sr3—O14—S177.5 (3)
C15ii—Sr3—C15—O9153.1 (4)O10ii—Sr3—O14—S1127.0 (2)
O9ii—Sr3—C15—O10108.8 (8)O1iii—Sr3—O14—S1160.1 (2)
O9—Sr3—C15—O10179.2 (7)O1v—Sr3—O14—S150.9 (5)
O14ii—Sr3—C15—O10128.6 (4)O2v—Sr3—O14—S115.8 (3)
O14—Sr3—C15—O10179.8 (4)O2iii—Sr3—O14—S1163.7 (3)
O10ii—Sr3—C15—O1044.9 (6)C15—Sr3—O14—S177.6 (3)
O1iii—Sr3—C15—O1071.8 (4)C15ii—Sr3—O14—S1107.2 (3)
O1v—Sr3—C15—O1018.6 (4)O9ii—Sr3—O14—Sr2113.9 (2)
O2v—Sr3—C15—O1065.9 (4)O9—Sr3—O14—Sr280.8 (2)
O2iii—Sr3—C15—O10117.7 (4)O14ii—Sr3—O14—Sr2158.8 (4)
C15ii—Sr3—C15—O1026.1 (4)O10—Sr3—O14—Sr281.3 (2)
O9—C15—C16—N311.4 (10)O10ii—Sr3—O14—Sr274.2 (2)
O10—C15—C16—N3168.2 (6)O1iii—Sr3—O14—Sr21.3 (2)
O9—C15—C16—C17168.7 (8)O1v—Sr3—O14—Sr2150.3 (3)
O10—C15—C16—C1711.7 (11)O2v—Sr3—O14—Sr2174.63 (17)
N3—C16—C17—C181.9 (12)O2iii—Sr3—O14—Sr24.88 (17)
C15—C16—C17—C18178.1 (7)C15—Sr3—O14—Sr281.2 (2)
C16—C17—C18—C190.1 (12)C15ii—Sr3—O14—Sr294.0 (2)
C17—C18—C19—C202.4 (12)O12i—Sr1—O2W—Sr28.9 (3)
C18—C19—C20—N32.9 (12)O1—Sr1—O2W—Sr2149.80 (16)
C18—C19—C20—C21178.7 (7)O3Wii—Sr1—O2W—Sr2159.4 (2)
N3—C20—C21—O114.1 (9)O3—Sr1—O2W—Sr241.75 (17)
C19—C20—C21—O11177.4 (7)N1—Sr1—O2W—Sr293.07 (19)
N3—C20—C21—O12176.9 (6)O3W—Sr1—O2W—Sr2108.4 (2)
C19—C20—C21—O121.6 (11)O13—Sr1—O2W—Sr263.69 (17)
N3—C20—C21—Sr4i35.0 (16)S1—Sr1—O2W—Sr274.48 (15)
C19—C20—C21—Sr4i143.5 (11)Sr1ii—Sr1—O2W—Sr2122.35 (15)
C3—C2—N1—C60.9 (10)Sr4—Sr1—O2W—Sr238.08 (16)
C1—C2—N1—C6178.4 (6)O14—Sr2—O2W—Sr187.8 (2)
C3—C2—N1—Sr1177.4 (6)O7—Sr2—O2W—Sr123.5 (2)
C1—C2—N1—Sr11.9 (8)O2iii—Sr2—O2W—Sr1117.1 (2)
C5—C6—N1—C21.4 (10)O5iv—Sr2—O2W—Sr1169.2 (2)
C7—C6—N1—C2179.4 (6)N2—Sr2—O2W—Sr142.9 (3)
C5—C6—N1—Sr1178.0 (5)O3—Sr2—O2W—Sr142.59 (18)
C7—C6—N1—Sr12.9 (8)O5—Sr2—O2W—Sr1114.20 (18)
O12i—Sr1—N1—C2101.4 (5)C14—Sr2—O2W—Sr110.9 (3)
O2W—Sr1—N1—C2127.2 (5)Sr2iv—Sr2—O2W—Sr1135.69 (16)
O1—Sr1—N1—C23.7 (4)Sr3—Sr2—O2W—Sr198.46 (16)
O3Wii—Sr1—N1—C252.7 (5)O12i—Sr1—O3W—Sr1ii150.0 (2)
O3—Sr1—N1—C2179.6 (5)O2W—Sr1—O3W—Sr1ii22.3 (3)
O3W—Sr1—N1—C230.8 (6)O1—Sr1—O3W—Sr1ii104.79 (17)
O13—Sr1—N1—C2157.2 (4)O3Wii—Sr1—O3W—Sr1ii28.8 (2)
S1—Sr1—N1—C2150.9 (4)O3—Sr1—O3W—Sr1ii126.6 (3)
Sr1ii—Sr1—N1—C226.2 (6)N1—Sr1—O3W—Sr1ii129.05 (18)
Sr2—Sr1—N1—C2167.1 (5)O13—Sr1—O3W—Sr1ii71.69 (16)
Sr4—Sr1—N1—C2128.9 (4)S1—Sr1—O3W—Sr1ii51.75 (12)
O12i—Sr1—N1—C682.2 (5)Sr2—Sr1—O3W—Sr1ii74.43 (18)
O2W—Sr1—N1—C649.3 (5)Sr4—Sr1—O3W—Sr1ii104.96 (16)
O1—Sr1—N1—C6179.9 (5)Sr2—O14—S1—O14ii151.5 (5)
O3Wii—Sr1—N1—C6123.7 (5)Sr3—O14—S1—O14ii0.000 (2)
O3—Sr1—N1—C63.2 (4)Sr2—O14—S1—O13ii90.4 (4)
O3W—Sr1—N1—C6152.8 (4)Sr3—O14—S1—O13ii118.1 (3)
O13—Sr1—N1—C626.4 (7)Sr2—O14—S1—O1329.9 (5)
S1—Sr1—N1—C625.5 (6)Sr3—O14—S1—O13121.6 (3)
Sr1ii—Sr1—N1—C6150.2 (4)Sr2—O14—S1—Sr3151.5 (5)
Sr2—Sr1—N1—C69.3 (5)Sr2—O14—S1—Sr1ii64.0 (6)
Sr4—Sr1—N1—C654.7 (5)Sr3—O14—S1—Sr1ii144.4 (3)
C10—C9—N2—C130.8 (11)Sr2—O14—S1—Sr112.8 (4)
C8—C9—N2—C13177.2 (6)Sr3—O14—S1—Sr1164.31 (12)
C10—C9—N2—Sr2167.2 (6)Sr1—O13—S1—O1479.0 (3)
C8—C9—N2—Sr29.2 (9)Sr4—O13—S1—O1469.9 (4)
C12—C13—N2—C93.3 (11)Sr1—O13—S1—O14ii162.6 (3)
C14—C13—N2—C9172.0 (6)Sr4—O13—S1—O14ii48.5 (4)
C12—C13—N2—Sr2171.5 (6)Sr1—O13—S1—O13ii43.54 (14)
C14—C13—N2—Sr23.8 (8)Sr4—O13—S1—O13ii167.5 (4)
O14—Sr2—N2—C9177.3 (5)Sr1—O13—S1—Sr3136.46 (14)
O7—Sr2—N2—C9167.0 (6)Sr4—O13—S1—Sr312.5 (4)
O2iii—Sr2—N2—C9114.4 (5)Sr1—O13—S1—Sr1ii72.7 (2)
O5iv—Sr2—N2—C923.2 (6)Sr4—O13—S1—Sr1ii138.4 (3)
O3—Sr2—N2—C982.0 (5)Sr4—O13—S1—Sr1148.9 (4)
O5—Sr2—N2—C913.0 (5)O9ii—Sr3—S1—O1484.8 (3)
O2W—Sr2—N2—C981.7 (6)O9—Sr3—S1—O1495.2 (3)
C14—Sr2—N2—C9170.1 (6)O14ii—Sr3—S1—O14180.000 (2)
Sr1—Sr2—N2—C9107.0 (5)O10—Sr3—S1—O14118.5 (3)
Sr2iv—Sr2—N2—C98.1 (5)O10ii—Sr3—S1—O1461.5 (3)
Sr3—Sr2—N2—C9143.1 (5)O1iii—Sr3—S1—O1426.6 (3)
O14—Sr2—N2—C1314.7 (6)O1v—Sr3—S1—O14153.4 (3)
O7—Sr2—N2—C131.0 (5)O2v—Sr3—S1—O14165.6 (2)
O2iii—Sr2—N2—C1377.6 (5)O2iii—Sr3—S1—O1414.4 (2)
O5iv—Sr2—N2—C13168.8 (4)C15—Sr3—S1—O14106.4 (3)
O3—Sr2—N2—C1386.0 (5)C15ii—Sr3—S1—O1473.6 (3)
O5—Sr2—N2—C13179.0 (5)O9ii—Sr3—S1—O14ii95.2 (3)
O2W—Sr2—N2—C1386.3 (5)O9—Sr3—S1—O14ii84.8 (3)
C14—Sr2—N2—C132.1 (4)O14—Sr3—S1—O14ii180.000 (2)
Sr1—Sr2—N2—C1361.0 (5)O10—Sr3—S1—O14ii61.5 (3)
Sr2iv—Sr2—N2—C13176.1 (5)O10ii—Sr3—S1—O14ii118.5 (3)
Sr3—Sr2—N2—C1349.0 (5)O1iii—Sr3—S1—O14ii153.4 (3)
C19—C20—N3—C161.0 (10)O1v—Sr3—S1—O14ii26.6 (3)
C21—C20—N3—C16179.4 (6)O2v—Sr3—S1—O14ii14.4 (2)
C19—C20—N3—Sr4179.5 (6)O2iii—Sr3—S1—O14ii165.6 (2)
C21—C20—N3—Sr41.0 (8)C15—Sr3—S1—O14ii73.6 (3)
C17—C16—N3—C201.5 (10)C15ii—Sr3—S1—O14ii106.4 (3)
C15—C16—N3—C20178.6 (6)O9ii—Sr3—S1—O13ii9.2 (3)
C17—C16—N3—Sr4178.1 (6)O9—Sr3—S1—O13ii170.8 (3)
C15—C16—N3—Sr41.9 (7)O14ii—Sr3—S1—O13ii86.0 (3)
O9—Sr4—N3—C20173.0 (6)O14—Sr3—S1—O13ii94.0 (3)
O7—Sr4—N3—C20116.5 (5)O10—Sr3—S1—O13ii147.4 (3)
O11—Sr4—N3—C200.9 (5)O10ii—Sr3—S1—O13ii32.6 (3)
O8—Sr4—N3—C2077.9 (5)O1iii—Sr3—S1—O13ii120.6 (3)
O11i—Sr4—N3—C2019.7 (6)O1v—Sr3—S1—O13ii59.4 (3)
O6vi—Sr4—N3—C20110.0 (5)O2v—Sr3—S1—O13ii71.5 (3)
O1W—Sr4—N3—C2058.5 (5)O2iii—Sr3—S1—O13ii108.5 (3)
O13—Sr4—N3—C20161.0 (5)C15—Sr3—S1—O13ii159.5 (3)
C14—Sr4—N3—C2095.7 (5)C15ii—Sr3—S1—O13ii20.5 (3)
C21i—Sr4—N3—C2019.0 (6)O9ii—Sr3—S1—O13170.8 (3)
Sr4i—Sr4—N3—C209.5 (5)O9—Sr3—S1—O139.2 (3)
O9—Sr4—N3—C167.4 (4)O14ii—Sr3—S1—O1394.0 (3)
O7—Sr4—N3—C1663.9 (5)O14—Sr3—S1—O1386.0 (3)
O11—Sr4—N3—C16178.6 (5)O10—Sr3—S1—O1332.6 (3)
O8—Sr4—N3—C16102.5 (5)O10ii—Sr3—S1—O13147.4 (3)
O11i—Sr4—N3—C16160.7 (4)O1iii—Sr3—S1—O1359.4 (3)
O6vi—Sr4—N3—C1669.6 (5)O1v—Sr3—S1—O13120.6 (3)
O1W—Sr4—N3—C16121.1 (5)O2v—Sr3—S1—O13108.5 (3)
O13—Sr4—N3—C1618.6 (6)O2iii—Sr3—S1—O1371.5 (3)
C14—Sr4—N3—C1684.7 (5)C15—Sr3—S1—O1320.5 (3)
C21i—Sr4—N3—C16161.4 (4)C15ii—Sr3—S1—O13159.5 (3)
Sr4i—Sr4—N3—C16171.0 (5)O9ii—Sr3—S1—Sr1ii66.60 (12)
O2—C1—O1—Sr1170.2 (5)O9—Sr3—S1—Sr1ii113.40 (12)
C2—C1—O1—Sr17.7 (8)O14ii—Sr3—S1—Sr1ii28.6 (2)
Sr3vii—C1—O1—Sr1166.8 (5)O14—Sr3—S1—Sr1ii151.4 (2)
O2—C1—O1—Sr3vii3.5 (8)O10—Sr3—S1—Sr1ii90.07 (12)
C2—C1—O1—Sr3vii174.4 (5)O10ii—Sr3—S1—Sr1ii89.93 (12)
O12i—Sr1—O1—C196.8 (5)O1iii—Sr3—S1—Sr1ii177.96 (13)
O2W—Sr1—O1—C166.9 (5)O1v—Sr3—S1—Sr1ii2.04 (13)
O3Wii—Sr1—O1—C1118.0 (5)O2v—Sr3—S1—Sr1ii14.18 (10)
O3—Sr1—O1—C19.4 (6)O2iii—Sr3—S1—Sr1ii165.82 (10)
N1—Sr1—O1—C16.1 (5)C15—Sr3—S1—Sr1ii102.16 (15)
O3W—Sr1—O1—C1165.1 (5)C15ii—Sr3—S1—Sr1ii77.84 (15)
O13—Sr1—O1—C1170.1 (5)O9ii—Sr3—S1—Sr1113.40 (12)
S1—Sr1—O1—C1154.7 (4)O9—Sr3—S1—Sr166.60 (12)
Sr1ii—Sr1—O1—C1156.8 (5)O14ii—Sr3—S1—Sr1151.4 (2)
Sr2—Sr1—O1—C116.3 (7)O14—Sr3—S1—Sr128.6 (2)
Sr4—Sr1—O1—C1124.1 (5)O10—Sr3—S1—Sr189.93 (12)
O12i—Sr1—O1—Sr3vii102.8 (3)O10ii—Sr3—S1—Sr190.07 (12)
O2W—Sr1—O1—Sr3vii93.5 (3)O1iii—Sr3—S1—Sr12.04 (13)
O3Wii—Sr1—O1—Sr3vii42.4 (2)O1v—Sr3—S1—Sr1177.96 (13)
O3—Sr1—O1—Sr3vii169.8 (2)O2v—Sr3—S1—Sr1165.82 (10)
N1—Sr1—O1—Sr3vii166.6 (3)O2iii—Sr3—S1—Sr114.18 (10)
O3W—Sr1—O1—Sr3vii34.4 (2)C15—Sr3—S1—Sr177.84 (15)
O13—Sr1—O1—Sr3vii29.5 (4)C15ii—Sr3—S1—Sr1102.16 (15)
S1—Sr1—O1—Sr3vii5.8 (4)O12i—Sr1—S1—O1495.0 (2)
Sr1ii—Sr1—O1—Sr3vii3.7 (2)O2W—Sr1—S1—O1440.9 (2)
Sr2—Sr1—O1—Sr3vii144.15 (17)O1—Sr1—S1—O14154.6 (2)
Sr4—Sr1—O1—Sr3vii75.5 (3)O3Wii—Sr1—S1—O14118.9 (2)
O1—C1—O2—Sr2vii160.4 (7)O3—Sr1—S1—O1411.6 (2)
C2—C1—O2—Sr2vii21.7 (15)N1—Sr1—S1—O1413.1 (3)
Sr3vii—C1—O2—Sr2vii163.7 (11)O3W—Sr1—S1—O14165.6 (2)
O1—C1—O2—Sr3vii3.3 (7)O13—Sr1—S1—O14109.7 (3)
C2—C1—O2—Sr3vii174.6 (5)Sr1ii—Sr1—S1—O14157.15 (19)
O4—C7—O3—Sr1175.9 (5)Sr2—Sr1—S1—O146.19 (19)
C6—C7—O3—Sr13.8 (9)Sr4—Sr1—S1—O1489.98 (19)
O4—C7—O3—Sr225.6 (10)O12i—Sr1—S1—O14ii51.2 (5)
C6—C7—O3—Sr2154.2 (5)O2W—Sr1—S1—O14ii172.9 (5)
O12i—Sr1—O3—C7103.6 (5)O1—Sr1—S1—O14ii59.2 (5)
O2W—Sr1—O3—C7112.9 (6)O3Wii—Sr1—S1—O14ii94.9 (5)
O1—Sr1—O3—C76.9 (6)O3—Sr1—S1—O14ii134.6 (4)
O3Wii—Sr1—O3—C785.7 (6)N1—Sr1—S1—O14ii159.3 (5)
N1—Sr1—O3—C73.7 (5)O3W—Sr1—S1—O14ii19.4 (4)
O3W—Sr1—O3—C7125.9 (6)O13—Sr1—S1—O14ii36.5 (5)
O13—Sr1—O3—C7174.5 (5)Sr1ii—Sr1—S1—O14ii56.6 (4)
S1—Sr1—O3—C7163.5 (5)Sr2—Sr1—S1—O14ii140.0 (4)
Sr1ii—Sr1—O3—C7145.2 (4)Sr4—Sr1—S1—O14ii56.2 (4)
Sr2—Sr1—O3—C7156.2 (6)O12i—Sr1—S1—O13ii152.7 (3)
Sr4—Sr1—O3—C7146.4 (5)O2W—Sr1—S1—O13ii71.4 (2)
O12i—Sr1—O3—Sr2100.23 (19)O1—Sr1—S1—O13ii42.4 (3)
O2W—Sr1—O3—Sr243.30 (16)O3Wii—Sr1—S1—O13ii6.7 (2)
O1—Sr1—O3—Sr2163.11 (14)O3—Sr1—S1—O13ii123.9 (2)
O3Wii—Sr1—O3—Sr270.4 (3)N1—Sr1—S1—O13ii99.1 (3)
N1—Sr1—O3—Sr2159.8 (2)O3W—Sr1—S1—O13ii82.2 (2)
O3W—Sr1—O3—Sr277.9 (4)O13—Sr1—S1—O13ii138.1 (3)
O13—Sr1—O3—Sr229.31 (17)Sr1ii—Sr1—S1—O13ii44.9 (2)
S1—Sr1—O3—Sr27.36 (15)Sr2—Sr1—S1—O13ii118.4 (2)
Sr1ii—Sr1—O3—Sr211.0 (3)Sr4—Sr1—S1—O13ii157.8 (2)
Sr4—Sr1—O3—Sr257.46 (13)O12i—Sr1—S1—O1314.7 (3)
O14—Sr2—O3—C7159.9 (5)O2W—Sr1—S1—O13150.6 (3)
O7—Sr2—O3—C7129.0 (6)O1—Sr1—S1—O1395.7 (3)
O2iii—Sr2—O3—C7131.3 (6)O3Wii—Sr1—S1—O13131.4 (3)
O5iv—Sr2—O3—C759.0 (6)O3—Sr1—S1—O1398.1 (3)
N2—Sr2—O3—C766.1 (5)N1—Sr1—S1—O13122.8 (4)
O5—Sr2—O3—C76.2 (5)O3W—Sr1—S1—O1355.9 (3)
O2W—Sr2—O3—C7113.7 (6)Sr1ii—Sr1—S1—O1393.2 (3)
C14—Sr2—O3—C7111.2 (6)Sr2—Sr1—S1—O13103.5 (3)
Sr1—Sr2—O3—C7155.1 (6)Sr4—Sr1—S1—O1319.7 (3)
Sr2iv—Sr2—O3—C728.0 (5)O12i—Sr1—S1—Sr372.16 (14)
Sr3—Sr2—O3—C7177.5 (5)O2W—Sr1—S1—Sr363.74 (13)
O14—Sr2—O3—Sr14.8 (2)O1—Sr1—S1—Sr3177.48 (16)
O7—Sr2—O3—Sr175.88 (18)O3Wii—Sr1—S1—Sr3141.76 (12)
O2iii—Sr2—O3—Sr173.6 (5)O3—Sr1—S1—Sr311.23 (11)
O5iv—Sr2—O3—Sr196.07 (19)N1—Sr1—S1—Sr336.0 (3)
N2—Sr2—O3—Sr1138.8 (2)O3W—Sr1—S1—Sr3142.72 (11)
O5—Sr2—O3—Sr1161.30 (17)O13—Sr1—S1—Sr386.8 (3)
O2W—Sr2—O3—Sr141.41 (16)Sr1ii—Sr1—S1—Sr3180.0
C14—Sr2—O3—Sr193.70 (19)Sr2—Sr1—S1—Sr316.66 (2)
Sr2iv—Sr2—O3—Sr1127.07 (14)Sr4—Sr1—S1—Sr367.13 (3)
Sr3—Sr2—O3—Sr122.4 (2)O12i—Sr1—S1—Sr1ii107.84 (14)
O6—C8—O5—Sr2iv7.2 (11)O2W—Sr1—S1—Sr1ii116.26 (13)
C9—C8—O5—Sr2iv170.7 (4)O1—Sr1—S1—Sr1ii2.52 (16)
O6—C8—O5—Sr2157.3 (6)O3Wii—Sr1—S1—Sr1ii38.24 (12)
C9—C8—O5—Sr220.7 (8)O3—Sr1—S1—Sr1ii168.77 (11)
O14—Sr2—O5—C8164.4 (5)N1—Sr1—S1—Sr1ii144.0 (3)
O7—Sr2—O5—C818.0 (6)O3W—Sr1—S1—Sr1ii37.28 (11)
O2iii—Sr2—O5—C8107.1 (5)O13—Sr1—S1—Sr1ii93.2 (3)
O5iv—Sr2—O5—C8170.8 (5)Sr2—Sr1—S1—Sr1ii163.34 (2)
N2—Sr2—O5—C818.0 (5)Sr4—Sr1—S1—Sr1ii112.87 (3)
Symmetry codes: (i) x+2, y+2, z+1; (ii) x+2, y, z+3/2; (iii) x, y1, z; (iv) x+1, y, z+3/2; (v) x+2, y1, z+3/2; (vi) x+1, y, z; (vii) x, y+1, z; (viii) x1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3W—H3WA···O1W0.83 (2)2.23 (2)3.058 (7)174 (7)
O1W—H1WB···O4vi0.83 (2)2.23 (4)2.946 (8)145 (7)
O1W—H1WB···O6vi0.83 (2)2.55 (7)2.961 (8)112 (6)
O1W—H1WA···O8i0.83 (2)1.93 (2)2.755 (7)174 (7)
O3W—H3WB···O10vii0.83 (2)1.89 (3)2.685 (7)162 (8)
O2W—H2WB···O4iv0.85 (2)1.84 (3)2.653 (7)161 (7)
O2W—H2WA···O6iv0.83 (2)2.21 (6)2.812 (7)130 (7)
O2W—H2WA···O13ii0.83 (2)2.36 (6)2.950 (8)128 (6)
Symmetry codes: (i) x+2, y+2, z+1; (ii) x+2, y, z+3/2; (iv) x+1, y, z+3/2; (vi) x+1, y, z; (vii) x, y+1, z.

Experimental details

Crystal data
Chemical formula[Sr7(C7H3NO4)6(SO4)(H2O)6]
Mr1808.12
Crystal system, space groupMonoclinic, P2/c
Temperature (K)296
a, b, c (Å)10.820 (6), 10.690 (6), 22.803 (12)
β (°) 94.628 (10)
V3)2629 (2)
Z2
Radiation typeMo Kα
µ (mm1)7.20
Crystal size (mm)0.24 × 0.22 × 0.16
Data collection
DiffractometerBruker APEXII CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 2008)
Tmin, Tmax0.277, 0.392
No. of measured, independent and
observed [I > 2σ(I)] reflections
13023, 4606, 3109
Rint0.089
(sin θ/λ)max1)0.594
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.049, 0.099, 1.01
No. of reflections4606
No. of parameters425
No. of restraints6
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)1.07, 1.12

Computer programs: APEX2 (Bruker, 2008), SAINT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

 

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