

Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989015010956/pk2554sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2056989015010956/pk2554Isup2.hkl |
CCDC reference: 1405348
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean
(V-O) = 0.006 Å
- H-atom completeness 86%
- R factor = 0.053
- wR factor = 0.115
- Data-to-parameter ratio = 15.8
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O35W Check
Author Response: Explained in the Refinement. |
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O36W Check
Author Response: Explained in the Refinement. |
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O37W Check
Author Response: Explained in the Refinement. |
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O38W Check
Author Response: Explained in the Refinement. |
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O39W Check
Author Response: Explained in the Refinement. |
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O40W Check
Author Response: Explained in the Refinement. |
PLAT420_ALERT_2_B D-H Without Acceptor O10W - H10B .. Please Check
Author Response: We think no problem. |
PLAT420_ALERT_2_B D-H Without Acceptor O11W - H11B .. Please Check
Author Response: We think no problem. |
PLAT420_ALERT_2_B D-H Without Acceptor O17W - H17B .. Please Check
Author Response: We think no problem. |
PLAT430_ALERT_2_B Short Inter D...A Contact O24T .. O38W .. 2.83 Ang.
Author Response: Because of short HY bond. |
PLAT430_ALERT_2_B Short Inter D...A Contact O26T .. O38W .. 2.84 Ang.
Author Response: Because of short HY bond. |
PLAT430_ALERT_2_B Short Inter D...A Contact O35W .. O38W .. 2.73 Ang.
Author Response: Because of short HY bond. |
PLAT430_ALERT_2_B Short Inter D...A Contact O39W .. O40W .. 2.79 Ang.
Author Response: Because of short HY bond. |
PLAT971_ALERT_2_B Check Calcd Residual Density 2.70A From O17W 2.78 eA-3
Author Response: Explained in the Refinement. |
PLAT971_ALERT_2_B Check Calcd Residual Density 0.76A From Pt2 2.62 eA-3
Author Response: Explained in the Refinement. |
PLAT971_ALERT_2_B Check Calcd Residual Density 0.81A From Pt1 2.60 eA-3
Author Response: Explained in the Refinement. |
PLAT971_ALERT_2_B Check Calcd Residual Density 0.81A From Pt1 2.53 eA-3
Author Response: Explained in the Refinement. |
PLAT973_ALERT_2_B Check Calcd Positive Residual Density on Pt1 1.71 eA-3 PLAT973_ALERT_2_B Check Calcd Positive Residual Density on Pt2 1.57 eA-3
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT043_ALERT_1_C Calculated and Reported Mol. Weight Differ by .. 12.10 Check PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... Please Check PLAT213_ALERT_2_C Atom O3C has ADP max/min Ratio ..... 3.4 oblate PLAT214_ALERT_2_C Atom O3W (Anion/Solvent) ADP max/min Ratio 4.5 prolat PLAT417_ALERT_2_C Short Inter D-H..H-D H9A .. H19A .. 2.13 Ang. PLAT430_ALERT_2_C Short Inter D...A Contact O15B .. O50T .. 2.89 Ang.
Author Response: Because of short HY bond. |
PLAT430_ALERT_2_C Short Inter D...A Contact O27T .. O37W .. 2.85 Ang.
Author Response: Because of short HY bond. |
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 6.057 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 142 Report PLAT971_ALERT_2_C Check Calcd Residual Density 0.87A From Pt2 2.14 eA-3
Author Response: Explained in the Refinement. |
PLAT971_ALERT_2_C Check Calcd Residual Density 1.32A From Na6 1.68 eA-3
Author Response: Explained in the Refinement. |
PLAT971_ALERT_2_C Check Calcd Residual Density 0.76A From Pt2 1.65 eA-3
Author Response: Explained in the Refinement. |
PLAT971_ALERT_2_C Check Calcd Residual Density 1.29A From Na1 1.65 eA-3
Author Response: Explained in the Refinement. |
PLAT972_ALERT_2_C Check Calcd Residual Density 0.90A From Pt1 -2.37 eA-3 PLAT972_ALERT_2_C Check Calcd Residual Density 1.54A From O53T -2.30 eA-3 PLAT972_ALERT_2_C Check Calcd Residual Density 0.78A From Pt2 -2.14 eA-3 PLAT972_ALERT_2_C Check Calcd Residual Density 0.88A From Pt1 -1.94 eA-3 PLAT972_ALERT_2_C Check Calcd Residual Density 0.94A From Pt1 -1.93 eA-3 PLAT972_ALERT_2_C Check Calcd Residual Density 1.51A From O26T -1.93 eA-3 PLAT972_ALERT_2_C Check Calcd Residual Density 1.03A From Pt2 -1.92 eA-3 PLAT972_ALERT_2_C Check Calcd Residual Density 0.77A From Pt2 -1.88 eA-3 PLAT972_ALERT_2_C Check Calcd Residual Density 0.81A From Pt2 -1.70 eA-3 PLAT972_ALERT_2_C Check Calcd Residual Density 0.87A From Pt1 -1.60 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.97A From O2W 1.11 eA-3 PLAT975_ALERT_2_C Check Calcd Residual Density 0.89A From O10W 1.06 eA-3
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: H42.5 Na4.5 O48 Pt1 V9 Atom count from _chemical_formula_moiety:H85 Na9 O96 Pt2 V18 FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:H42.5 Na4.5 O48 Pt1 V9 Atom count from the _atom_site data: H36.5 Na4.5 O48 Pt1 V9 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum H42.50 Na4.50 O48 Pt V9 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff H 170.00 146.00 24.00 Na 18.00 18.00 0.00 O 192.00 192.00 0.00 Pt 4.00 4.00 0.00 V 36.00 36.00 0.00 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 43 Note PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 46 Report PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 66.14 Why ? PLAT112_ALERT_2_G ADDSYM Detects Additional (Pseudo) Symm. Elem... A Check PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00100 Degree PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 7 Report PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 10 Note H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 12 Note H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 13 Note H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 22 Note H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 23 Note H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 25 Note H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 26 Note H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 27 Note H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 36 Note H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 37 Note O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 39 Note O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 47 Note Na PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 48 Note Na PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 38 Note PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Th(Min) ... 2 Report PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 1420 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 19 ALERT level B = A potentially serious problem, consider carefully 26 ALERT level C = Check. Ensure it is not caused by an omission or oversight 28 ALERT level G = General information/check it is not something unexpected 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 44 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 15 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
The decavanadate, [V10O28]6- (Evans, 1966), is a common isopolyanion in vanadium systems, although no corresponding framework species have been observed in Mo and W systems. The decavanadate framework has been substituted with PtIV, and we have previously reported structural studies and 195Pt and 51V NMR studies of the sodium salt, Na5[H2PtV9O28]·21H2O (Lee et al., 2008). The same heteropolyanions were also reported as the guanidinium salt, (CH6N3)5 [H2PtV9O28] (Joo et al., 2011) and as the potassium salt, K5 [H2PtV9O28]·9H2O (Joo & Lee, 2015).
Konaka et al. (2011) reported heteropolyanions that belong to the decavanadate structure type, including the Te derivative, [HnTeV9O28](5-n)- (n = 1 or 2). However, the Te heteroatom in that polyanion was disordered over two sites, which correspond to the Pt1 or Pt2 and V4 or V13 sites in the title compound. In contrast, the Pt atom shows no disorder in any of the three [H2PtV9O28]5- polyanions reported thus far. Recently, the crystal structures of Fe- and Ni-substituted decaniobates, [H2FeIIINb9O28]6- and [H3NiIINb9O28]6- were reported as tetramethylammonium salts (Son et al., 2013).
In our studies of Anderson-type heteropolyoxometalates (Anderson, 1937) containing PtIV, [PtHnM6O24](8-n)- (M = Mo or W), we have found that gradual protonation is a typical characteristic of these compounds (Lee & Joo, 2004; Izarova et al., 2012; Joo et al., 2015). We herein report the crystal structure of the title compound, a double salt containing stepwise-protonated nonavanadoplatinate (IV) by two and three H+ ions.
The title compound contains doubly and triply protonated nonavanadoplatinates, [H2PtIVV9O28]5- [polyanion (A)] and [H3PtIVV9O28]7- [polyanion (B)]. Fig. 1 shows the structure of the title compound while Fig. 2 shows the structure of polyanions (A) and (B). The framework of [V10O28]6- has been studied in detail previously (Evans, 1966; Nowogrocki et al., 1997). The O atoms of the clusters were designated as OT (terminal V═O atom), OB (O-bridged µ2-O atom; V—O—V or V—O—Pt), OC {µ3-O atom; (V)3—O or (V)2—O—Pt} and OD {µ4-O atom; (V)4—O or (V)3—O—PT}. The nine [VO6] octahedra in the polyanions are distorted [V—O ranges 1.578 (6)–2.419 (5)Å], whereas in the [PtO6] octahedron, the Pt—O distances are all very similar [Pt—O ranges 1.966 (5)–2.025 (5) Å] . The H atoms of the protonated O atoms were found in difference Fourier maps and confirmed by the presence of interpolyanion hydrogen bonds (Fig. 2), bond-distance elongation of V—OH (Table 1), and the bond-valence sum (BVS; Brown & Altermatt, 1985; Brese & O'Keeffe, 1991) analysis.
The two (Pt and V)-bound µ2-O atoms, O7B, O8B in polyanion (A) and O35B, O36B in polyanion (B), are protonated. In addition, one (V2)-bound µ2-O, O44B in polyanion (B), is also protonated. These protons are particularly important in the solid state. Polyanion A and B are involved in forming a dimeric assembly, {H5[PtV9O28]2}9-, which is held together by two (Pt and V)-bound µ2-O(8B and 35B)–H(8 and 35)···(V2)-bound µ2-O(43B and 16B) (bridged O atom), two (Pt and V)-bound µ2-O(7B and 36B)— H(7 and 36)···(Pt and V2)-bound µ3-O(4C and 32C), and one (V2)-bound µ2-O44B—H44··· µ1-O21T (terminal O atom) hydrogen bonds (Fig. 2 and Table 2), respectively. The O44B···O21T distance of 2.724 (8) Å is shorter than that of O15B···O50T [2.889 (8) Å] because O44B—H44···O21T forms hydrogen bonds. Considering the bond-distance elongation of V10—O44B and V18—O44B in polyanion (B) and the bond angles of V10—O44B—V18, the O44B atoms should be protonated by H44 in polyanion (B) (Table 1).
Confirmation of the protonated O atoms was strongly supported by the BVS analysis. The BVSs for O7B and O8B in polyanion (A), and for O35B, O36B, and O44B in polyanion (B) are 1.20, 1.15, 1.19, 1.22, and 1.42 valence units (v.u.), respectively, if the valence of the O—H bond is not included. Because the BVS value around the µ2-O (OB) atom should be 2.0 v.u., the missing valences of O7B, O8B, O35B, O36B, and O44B are 0.80, 0.85, 0.81, 0.78, and 0.58 v.u., respectively, corresponding to the valence of the O—H bonds. The BVSs around the other unprotonated µ2-O atoms in polyanion (B) for O41B–-O43B and O45B—O48B are 1.82, 1.80, 1.71, 1.81, 1.79, 1.79, and 1.83 v.u., respectively, if the valence of the OB···H—OW hydrogen bonds and OB···K+ interactions are not included. The missing valences of these OB atoms correspond to the valences of the OB···H—OW hydrogen bonds and OB···K+ interactions. The smallest BVS value in the other unprotonated µ2-OB and µ3-OC atoms in polyanion (A) is 1.69 v.u. for O16B. O16B in polyanion (A) corresponds to O44B in polyanion (B), which is protonated. Similar results were observed for the sodium (Lee et al., 2008), guanidinium (Joo et al., 2011), and potassium (Joo & Lee, 2015) salts of [H2PtV9O28]5-.
The Na1–Na6 ions are coordinated by six OW in the range 2.339 (8)–2.742 (9) Å, and the Na7 and Na8 ions are coordinated by five OW and one OT atoms in the range 2.373 (6)–2.454 (6) Å. The Na9 ions are coordinated by four OW atoms in the range 2.204 (11)–2.410 (9) Å.
Polyanions (A) and (B) are involved in forming the dimeric assembly, {H5[PtV9O28]2}9-. Furthermore, the polyanion dimers are three-dimensionally linked via Na+···OT interactions. All water molecules except O15W, O26W, O27W, O30W and O32W are involved in an extensive hydrogen-bonding network with O atoms of the polyanions. (see Table 2).
Potential hydrogen-bond distances of O35W–O40W molecules are: O35W···O8Wiv 2.845 (10); O35W···O38W 2.735 (12); O36W···O1W 2.814 (11); O36W···O5Wviii 2.846 (11); O37W···O27Tvi 2.844 (9); O37W···O55T 2.952 (9); O38W···O24Tviii 2.828 (10); O39W···O40W 2.793 (14); O40W···O1W 2.778 (13); O40W···O50T 2.913 (11) (symmetry codes correspond to those in Table 2).
A number of nonavanadoplatinate (IV) heteropolyoxomolybdates have been reported: Na5[H2PtV9O28]·21H2O (Lee et al., 2008); (CH6N3)5 [H2PtV9O28] (Joo et al., 2011); K5 [H2PtV9O28]·9H2O (Joo & Lee, 2015). In addition, related structures of nonavanadotellurate(VI), and nonaniobatoferrate(III) and nonaniobatonickelate(II) have been reported: [HnTeV9O28](5-n)- (n = 1 or 2) (Konaka et al., 2011); [H2FeIIINb9O28]6- and [H3NiIINb9O28]6- (Son et al., 2013).
Single crystals of the title compound were obtained in the same way as the sodium salt reported by Lee et al. (2008), using K2Pt(OH)6 and KVO3 at pH 2.0.
Crystal data, data collection and structure refinement details are summarized in Table 3. All H atoms in the polyanions and water molecules O1W–O11W were found in difference Fourier maps, and were refined using 1,2 and 1,3 distance restraints of O—H = 0.85 (3) Å and H···H = 1.50 (2) Å, respectively using the command DFIX in SHELXL2014/7 (Sheldrick, 2015) and were included in the refinement with Uiso(H) = 1.5 Ueq(O). The H atoms of O12W–O26W were positioned geometrically and refined using a riding model (HFIX 23), with OW—H = 0.99 Å and Uiso (H) = 1.5Ueq (O). The H atoms of O27W–O34W were positioned geometrically and refined using a riding model (HFIX 137), with OW-–H = 0.98 Å and Uiso (H) = 1.5Ueq (O). All invalid H atoms were removed in the final step of refinement. The H atoms of O35W–O40W were omitted in the refinement because they were not coordinated to Na+ ions and because they generated level A alerts in the checkCIF program due to short intermolecular D—H···H—D contacts. The highest peak in the difference map was 1.78 Å from H17B and the largest hole is 0.87 Å from Pt2. The highest peak was considered as a half-occupancy water molecule but it was excluded in the final stage of refinement because it was too close to the neighboring water molecule.
Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXL2014 (Sheldrick, 2015); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 1998); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).
Na9[H2PtV9O28][H3PtV9O28]·40H2O | Z = 4 |
Mr = 1567.84 | F(000) = 3044 |
Triclinic, P1 | Dx = 2.498 Mg m−3 |
a = 12.706 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.875 (1) Å | Cell parameters from 7031 reflections |
c = 28.319 (2) Å | θ = 2.5–28.3° |
α = 93.760 (1)° | µ = 5.44 mm−1 |
β = 98.449 (1)° | T = 173 K |
γ = 113.318 (1)° | Block, dark brown |
V = 4168.9 (5) Å3 | 0.40 × 0.20 × 0.20 mm |
Bruker SMART CCD diffractometer | 19046 independent reflections |
Radiation source: fine-focus sealed tube | 13416 reflections with I > 2σ(I) |
Detector resolution: 10.0 pixels mm-1 | Rint = 0.039 |
ϕ and ω scans | θmax = 28.3°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Bruker, 1997) | h = −16→16 |
Tmin = 0.515, Tmax = 0.746 | k = −16→16 |
37312 measured reflections | l = −36→36 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.053 | Only H-atom coordinates refined |
wR(F2) = 0.115 | w = 1/[σ2(Fo2) + (0.0047P)2 + 66.1402P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.001 |
19046 reflections | Δρmax = 2.99 e Å−3 |
1203 parameters | Δρmin = −2.15 e Å−3 |
38 restraints | Extinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00027 (2) |
Na9[H2PtV9O28][H3PtV9O28]·40H2O | γ = 113.318 (1)° |
Mr = 1567.84 | V = 4168.9 (5) Å3 |
Triclinic, P1 | Z = 4 |
a = 12.706 (1) Å | Mo Kα radiation |
b = 12.875 (1) Å | µ = 5.44 mm−1 |
c = 28.319 (2) Å | T = 173 K |
α = 93.760 (1)° | 0.40 × 0.20 × 0.20 mm |
β = 98.449 (1)° |
Bruker SMART CCD diffractometer | 19046 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 1997) | 13416 reflections with I > 2σ(I) |
Tmin = 0.515, Tmax = 0.746 | Rint = 0.039 |
37312 measured reflections |
R[F2 > 2σ(F2)] = 0.053 | 38 restraints |
wR(F2) = 0.115 | Only H-atom coordinates refined |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0047P)2 + 66.1402P] where P = (Fo2 + 2Fc2)/3 |
19046 reflections | Δρmax = 2.99 e Å−3 |
1203 parameters | Δρmin = −2.15 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
Pt1 | 0.45003 (2) | 0.74403 (2) | 0.33507 (2) | 0.00550 (7) | |
V1 | 0.71159 (11) | 0.91128 (11) | 0.33797 (5) | 0.0103 (3) | |
V2 | 0.18401 (11) | 0.58053 (11) | 0.33073 (5) | 0.0110 (3) | |
V3 | 0.26993 (11) | 0.45141 (12) | 0.40609 (5) | 0.0121 (3) | |
V4 | 0.53061 (10) | 0.61272 (11) | 0.41324 (5) | 0.0085 (3) | |
V5 | 0.78830 (11) | 0.78352 (11) | 0.41622 (5) | 0.0114 (3) | |
V6 | 0.60439 (11) | 0.88428 (11) | 0.43233 (5) | 0.0092 (3) | |
V7 | 0.34669 (11) | 0.71757 (11) | 0.42932 (5) | 0.0097 (3) | |
V8 | 0.36930 (11) | 0.48243 (11) | 0.31023 (5) | 0.0107 (3) | |
V9 | 0.63138 (10) | 0.64442 (11) | 0.31612 (5) | 0.0092 (3) | |
O1D | 0.5982 (4) | 0.7545 (4) | 0.37248 (18) | 0.0073 (10) | |
O2D | 0.3762 (4) | 0.6130 (4) | 0.36978 (19) | 0.0097 (11) | |
O3C | 0.4450 (4) | 0.8409 (4) | 0.39323 (18) | 0.0077 (10) | |
O4C | 0.4671 (4) | 0.6306 (4) | 0.28785 (18) | 0.0090 (11) | |
O5C | 0.5095 (4) | 0.7303 (4) | 0.45092 (18) | 0.0079 (10) | |
O6C | 0.5283 (4) | 0.5341 (4) | 0.35301 (18) | 0.0085 (11) | |
O7B | 0.5441 (4) | 0.8818 (4) | 0.30612 (19) | 0.0097 (11)* | |
H7 | 0.539 (7) | 0.871 (7) | 0.2760 (12) | 0.015* | |
O8B | 0.2886 (4) | 0.7184 (5) | 0.30061 (19) | 0.0099 (11) | |
H8 | 0.300 (7) | 0.719 (7) | 0.2716 (15) | 0.015* | |
O9B | 0.1471 (4) | 0.4637 (4) | 0.36745 (19) | 0.0120 (11) | |
O10B | 0.4427 (4) | 0.5006 (4) | 0.43593 (19) | 0.0107 (11) | |
O11B | 0.6689 (4) | 0.6432 (4) | 0.43874 (19) | 0.0108 (11) | |
O12B | 0.8313 (4) | 0.8977 (4) | 0.37779 (19) | 0.0113 (11) | |
O13B | 0.6724 (4) | 0.9768 (4) | 0.39029 (19) | 0.0110 (11) | |
O14B | 0.2173 (4) | 0.6896 (5) | 0.38265 (19) | 0.0126 (12) | |
O15B | 0.2350 (4) | 0.4964 (5) | 0.2887 (2) | 0.0133 (12) | |
O16B | 0.6928 (4) | 0.7852 (4) | 0.29471 (19) | 0.0119 (11) | |
O17B | 0.7368 (4) | 0.8638 (4) | 0.45617 (18) | 0.0104 (11) | |
O18B | 0.2870 (4) | 0.5785 (5) | 0.4484 (2) | 0.0138 (12) | |
O19B | 0.3080 (4) | 0.3884 (4) | 0.35454 (19) | 0.0125 (11) | |
O20B | 0.7577 (4) | 0.6737 (4) | 0.36218 (19) | 0.0114 (11) | |
O21T | 0.7782 (4) | 1.0172 (5) | 0.3111 (2) | 0.0138 (12) | |
O22T | 0.0600 (5) | 0.5678 (5) | 0.3020 (2) | 0.0159 (12) | |
O23T | 0.2087 (5) | 0.3473 (5) | 0.4344 (2) | 0.0182 (13) | |
O24T | 0.9056 (5) | 0.7901 (5) | 0.4468 (2) | 0.0197 (13) | |
O25T | 0.5988 (5) | 0.9681 (5) | 0.47535 (19) | 0.0147 (12) | |
O26T | 0.3380 (5) | 0.7994 (5) | 0.4727 (2) | 0.0155 (12) | |
O27T | 0.3765 (5) | 0.3963 (5) | 0.2688 (2) | 0.0173 (12) | |
O28T | 0.6421 (5) | 0.5584 (5) | 0.2754 (2) | 0.0153 (12) | |
Pt2 | 0.53911 (2) | 0.75266 (2) | 0.16508 (2) | 0.00586 (7) | |
V10 | 0.80443 (11) | 0.91131 (12) | 0.17061 (5) | 0.0122 (3) | |
V11 | 0.27684 (11) | 0.58186 (11) | 0.16058 (5) | 0.0115 (3) | |
V12 | 0.20221 (11) | 0.71474 (11) | 0.08364 (5) | 0.0114 (3) | |
V13 | 0.46057 (11) | 0.88413 (11) | 0.08640 (5) | 0.0086 (3) | |
V14 | 0.72497 (11) | 1.04265 (11) | 0.09456 (5) | 0.0119 (3) | |
V15 | 0.64396 (11) | 0.77619 (11) | 0.07139 (5) | 0.0097 (3) | |
V16 | 0.38604 (11) | 0.61354 (11) | 0.06679 (5) | 0.0098 (3) | |
V17 | 0.35747 (11) | 0.84849 (11) | 0.18413 (5) | 0.0102 (3) | |
V18 | 0.61454 (11) | 1.01700 (11) | 0.18801 (5) | 0.0102 (3) | |
O29D | 0.6175 (4) | 0.8848 (4) | 0.13261 (18) | 0.0088 (11) | |
O30D | 0.3927 (4) | 0.7441 (4) | 0.12588 (19) | 0.0087 (11) | |
O31C | 0.5470 (4) | 0.6575 (4) | 0.10733 (18) | 0.0086 (11) | |
O32C | 0.5210 (4) | 0.8660 (4) | 0.21187 (18) | 0.0095 (11) | |
O33C | 0.4847 (4) | 0.7683 (4) | 0.04911 (19) | 0.0109 (11) | |
O34C | 0.4619 (4) | 0.9637 (4) | 0.14678 (18) | 0.0096 (11) | |
O35B | 0.6982 (4) | 0.7753 (5) | 0.20013 (19) | 0.0102 (11) | |
H35 | 0.708 (7) | 0.790 (7) | 0.2306 (11) | 0.015* | |
O36B | 0.4423 (4) | 0.6146 (4) | 0.19353 (18) | 0.0095 (11) | |
H36 | 0.456 (7) | 0.622 (7) | 0.2239 (11) | 0.014* | |
O37B | 0.1590 (4) | 0.5998 (5) | 0.12020 (19) | 0.0126 (11) | |
O38B | 0.3245 (4) | 0.8564 (5) | 0.05981 (18) | 0.0113 (11) | |
O39B | 0.5532 (4) | 0.9973 (5) | 0.06518 (19) | 0.0121 (11) | |
O40B | 0.8440 (4) | 1.0311 (5) | 0.13493 (19) | 0.0132 (12) | |
O41B | 0.7744 (4) | 0.8063 (4) | 0.11859 (18) | 0.0107 (11) | |
O42B | 0.3181 (4) | 0.5186 (4) | 0.10828 (18) | 0.0108 (11) | |
O43B | 0.2940 (4) | 0.7090 (5) | 0.20421 (19) | 0.0129 (11) | |
O44B | 0.7532 (4) | 0.9993 (5) | 0.21330 (19) | 0.0119 (11) | |
H44 | 0.792 (7) | 1.017 (7) | 0.2416 (15) | 0.018* | |
O45B | 0.7080 (4) | 0.9175 (4) | 0.05283 (19) | 0.0116 (11) | |
O46B | 0.2550 (4) | 0.6353 (5) | 0.04306 (19) | 0.0125 (11) | |
O47B | 0.2332 (4) | 0.8236 (5) | 0.13672 (19) | 0.0132 (12) | |
O48B | 0.6835 (4) | 1.1086 (4) | 0.14703 (19) | 0.0121 (11) | |
O49T | 0.9260 (5) | 0.9248 (5) | 0.2009 (2) | 0.0199 (13) | |
O50T | 0.2067 (5) | 0.4744 (5) | 0.1849 (2) | 0.0183 (13) | |
O51T | 0.0834 (5) | 0.7074 (5) | 0.0525 (2) | 0.0178 (13) | |
O52T | 0.7884 (5) | 1.1476 (5) | 0.0677 (2) | 0.0180 (13) | |
O53T | 0.6564 (5) | 0.6969 (5) | 0.0290 (2) | 0.0153 (12) | |
O54T | 0.3952 (5) | 0.5322 (5) | 0.02373 (19) | 0.0143 (12) | |
O55T | 0.6068 (5) | 1.0995 (5) | 0.2310 (2) | 0.0179 (12) | |
O56T | 0.3456 (5) | 0.9345 (5) | 0.2243 (2) | 0.0169 (12) | |
Na1 | 0.1461 (3) | 0.1283 (3) | 0.07263 (15) | 0.0339 (9) | |
Na2 | 0.5008 (3) | 0.3083 (3) | 0.11131 (12) | 0.0174 (7) | |
Na3 | 0.7943 (3) | 0.4930 (3) | 0.11847 (12) | 0.0194 (7) | |
Na4 | 0.2007 (3) | 1.0129 (3) | 0.38164 (12) | 0.0167 (7) | |
Na5 | 0.4888 (3) | 1.1888 (3) | 0.38675 (11) | 0.0155 (7) | |
Na6 | 0.7798 (3) | 1.3553 (3) | 0.38754 (14) | 0.0265 (8) | |
Na7 | 0.9239 (3) | 0.5954 (3) | 0.23834 (12) | 0.0199 (7) | |
Na8 | 0.0689 (3) | 0.9108 (3) | 0.26382 (12) | 0.0197 (7) | |
Na9 | 0.1092 (4) | 0.4763 (4) | 0.48275 (18) | 0.0510 (12) | |
O1W | 0.0600 (6) | 0.2091 (6) | 0.1273 (3) | 0.0383 (17) | |
H1A | 0.033 (8) | 0.165 (9) | 0.098 (2) | 0.057* | |
H1B | −0.008 (5) | 0.194 (10) | 0.137 (3) | 0.057* | |
O2W | 0.1628 (7) | −0.0001 (6) | 0.1445 (3) | 0.0374 (18) | |
H2A | 0.093 (5) | −0.031 (8) | 0.125 (4) | 0.056* | |
H2B | 0.184 (8) | −0.057 (6) | 0.143 (4) | 0.056* | |
O3W | 0.5461 (8) | 0.2114 (6) | 0.0491 (2) | 0.044 (2) | |
H3A | 0.540 (11) | 0.142 (4) | 0.050 (4) | 0.065* | |
H3B | 0.519 (10) | 0.215 (9) | 0.0197 (18) | 0.065* | |
O4W | 0.9156 (5) | 0.6885 (6) | 0.1140 (2) | 0.0226 (14) | |
H4A | 0.954 (7) | 0.696 (8) | 0.092 (3) | 0.034* | |
H4B | 0.866 (7) | 0.717 (8) | 0.110 (3) | 0.034* | |
O5W | 0.8156 (6) | 0.3811 (6) | 0.0545 (2) | 0.0289 (15) | |
H5A | 0.879 (6) | 0.441 (6) | 0.052 (3) | 0.043* | |
H5B | 0.779 (7) | 0.355 (8) | 0.0253 (16) | 0.043* | |
O6W | 0.6875 (5) | 0.3288 (5) | 0.1561 (2) | 0.0205 (13) | |
H6A | 0.711 (8) | 0.349 (7) | 0.1864 (12) | 0.031* | |
H6B | 0.698 (8) | 0.270 (5) | 0.148 (3) | 0.031* | |
O7W | 0.7774 (6) | 0.4251 (6) | 0.2556 (2) | 0.0247 (14) | |
H7A | 0.734 (7) | 0.440 (8) | 0.271 (3) | 0.037* | |
H7B | 0.803 (8) | 0.378 (7) | 0.266 (3) | 0.037* | |
O8W | 0.1747 (6) | 1.1174 (6) | 0.4471 (2) | 0.0305 (16) | |
H8A | 0.187 (9) | 1.110 (8) | 0.4771 (15) | 0.046* | |
H8B | 0.212 (9) | 1.186 (4) | 0.443 (3) | 0.046* | |
O9W | 0.4860 (6) | 1.0706 (6) | 0.3198 (2) | 0.0271 (15) | |
H9A | 0.495 (9) | 1.009 (5) | 0.321 (3) | 0.041* | |
H9B | 0.478 (9) | 1.085 (8) | 0.2913 (16) | 0.041* | |
O10W | 0.4923 (8) | 1.3096 (7) | 0.4538 (3) | 0.046 (2) | |
H10A | 0.503 (9) | 1.295 (11) | 0.4835 (19) | 0.069* | |
H10B | 0.418 (4) | 1.294 (12) | 0.447 (4) | 0.069* | |
O11W | 0.8894 (6) | 1.5425 (5) | 0.3708 (2) | 0.0250 (14) | |
H11A | 0.938 (6) | 1.568 (8) | 0.351 (3) | 0.037* | |
H11B | 0.823 (4) | 1.497 (7) | 0.351 (3) | 0.037* | |
O12W | 0.3096 (5) | 0.3022 (5) | 0.0720 (2) | 0.0181 (12) | |
H12A | 0.2971 | 0.3655 | 0.0884 | 0.027* | |
H12B | 0.3131 | 0.3156 | 0.0382 | 0.027* | |
O13W | 0.6077 (5) | 0.4766 (5) | 0.0792 (2) | 0.0170 (12) | |
H13A | 0.5905 | 0.5421 | 0.0898 | 0.025* | |
H13B | 0.5972 | 0.4646 | 0.0437 | 0.025* | |
O14W | 0.7541 (5) | 0.5871 (5) | 0.1854 (2) | 0.0174 (12) | |
H14A | 0.7569 | 0.6633 | 0.1802 | 0.026* | |
H14B | 0.6802 | 0.5398 | 0.1954 | 0.026* | |
O15W | 1.0571 (5) | 0.7556 (5) | 0.2066 (2) | 0.0243 (14) | |
H15A | 1.0246 | 0.7608 | 0.1733 | 0.036* | |
H15B | 1.1339 | 0.7524 | 0.2075 | 0.036* | |
O16W | 0.9349 (5) | 0.7502 (5) | 0.2956 (2) | 0.0228 (14) | |
H16A | 0.8580 | 0.7534 | 0.2946 | 0.027* | |
H16B | 0.9671 | 0.7449 | 0.3289 | 0.027* | |
O17W | 0.9596 (5) | 0.4918 (6) | 0.1720 (2) | 0.0279 (15) | |
H17A | 1.0350 | 0.5346 | 0.1622 | 0.042* | |
H17B | 0.9514 | 0.4142 | 0.1778 | 0.042* | |
O18W | 0.0315 (5) | 1.0158 (5) | 0.3297 (2) | 0.0209 (13) | |
H18A | 0.0396 | 1.0934 | 0.3238 | 0.031* | |
H18B | −0.0434 | 0.9730 | 0.3399 | 0.031* | |
O19W | 0.2389 (5) | 0.9159 (5) | 0.3135 (2) | 0.0183 (13) | |
H19A | 0.3121 | 0.9625 | 0.3029 | 0.027* | |
H19B | 0.2354 | 0.8393 | 0.3185 | 0.027* | |
O20W | 0.3058 (5) | 1.1735 (5) | 0.3436 (2) | 0.0173 (12) | |
H20A | 0.2959 | 1.1550 | 0.3083 | 0.026* | |
H20B | 0.2893 | 1.2409 | 0.3515 | 0.026* | |
O21W | 0.5954 (5) | 1.3463 (5) | 0.3459 (2) | 0.0210 (13) | |
H21A | 0.5822 | 1.3258 | 0.3106 | 0.032* | |
H21B | 0.5828 | 1.4160 | 0.3539 | 0.032* | |
O22W | 0.3846 (5) | 1.0217 (5) | 0.4204 (2) | 0.0161 (12) | |
H22A | 0.3965 | 1.0342 | 0.4560 | 0.024* | |
H22B | 0.3996 | 0.9551 | 0.4094 | 0.024* | |
O23W | 0.6749 (5) | 1.1915 (5) | 0.4225 (2) | 0.0183 (13) | |
H23A | 0.6906 | 1.2049 | 0.4582 | 0.027* | |
H23B | 0.6860 | 1.1230 | 0.4109 | 0.027* | |
O24W | 0.7492 (8) | 1.4650 (6) | 0.4535 (3) | 0.050 (2) | |
H24A | 0.7406 | 1.5324 | 0.4417 | 0.075* | |
H24B | 0.6753 | 1.4174 | 0.4633 | 0.075* | |
O25W | 0.9619 (6) | 1.3470 (7) | 0.4175 (3) | 0.0397 (18) | |
H25A | 1.0010 | 1.3506 | 0.3895 | 0.059* | |
H25B | 0.9422 | 1.2695 | 0.4266 | 0.059* | |
O26W | 0.0268 (7) | 0.6045 (7) | 0.4655 (3) | 0.055 (2) | |
H26A | −0.0103 | 0.5943 | 0.4312 | 0.082* | |
H26B | 0.0808 | 0.6852 | 0.4767 | 0.082* | |
O27W | 0.0246 (7) | 0.1633 (7) | 0.0101 (3) | 0.047 (2) | |
H27A | 0.0433 | 0.2452 | 0.0132 | 0.070* | |
H27B | −0.0572 | 0.1211 | 0.0126 | 0.070* | |
O28W | −0.0237 (6) | −0.0493 (7) | 0.0732 (3) | 0.0438 (19) | |
H28A | −0.0259 | −0.1086 | 0.0490 | 0.066* | |
H28B | −0.0949 | −0.0364 | 0.0655 | 0.066* | |
O29W | 0.2076 (5) | 0.0083 (5) | 0.0286 (2) | 0.0237 (14) | |
H29A | 0.2398 | −0.0317 | 0.0508 | 0.036* | |
H29B | 0.2678 | 0.0544 | 0.0115 | 0.036* | |
O30W | 0.4040 (5) | 0.1487 (5) | 0.1495 (2) | 0.0260 (15) | |
H30A | 0.3196 | 0.1262 | 0.1414 | 0.039* | |
H30B | 0.4302 | 0.1690 | 0.1845 | 0.039* | |
O31W | 0.5088 (5) | 0.4329 (5) | 0.1786 (2) | 0.0239 (14) | |
H31A | 0.4989 | 0.3920 | 0.2067 | 0.036* | |
H31B | 0.4461 | 0.4589 | 0.1715 | 0.036* | |
O32W | 0.1998 (6) | 1.0926 (6) | 0.2446 (2) | 0.0375 (18) | |
H32A | 0.1630 | 1.1466 | 0.2458 | 0.056* | |
H32B | 0.2152 | 1.0820 | 0.2121 | 0.056* | |
O33W | 0.0827 (5) | 0.8155 (5) | 0.3844 (2) | 0.0197 (13) | |
H33A | 0.0498 | 0.8084 | 0.4139 | 0.030* | |
H33B | 0.1310 | 0.7721 | 0.3844 | 0.030* | |
O34W | 0.7955 (7) | 1.2617 (6) | 0.3126 (3) | 0.0394 (18) | |
H34A | 0.7285 | 1.1878 | 0.3033 | 0.059* | |
H34B | 0.8677 | 1.2499 | 0.3175 | 0.059* | |
O35W | 0.9524 (6) | 1.1264 (6) | 0.4358 (3) | 0.0367 (17) | |
O36W | 0.0339 (7) | 0.3635 (6) | 0.0656 (3) | 0.044 (2) | |
O37W | 0.4813 (7) | 1.2430 (8) | 0.2503 (3) | 0.047 (2) | |
O38W | 0.1417 (7) | 0.8435 (8) | 0.4863 (3) | 0.057 (2) | |
O39W | 0.0156 (8) | 0.2317 (7) | 0.3108 (3) | 0.059 (2) | |
O40W | 0.1094 (9) | 0.2640 (8) | 0.2269 (3) | 0.073 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pt1 | 0.00654 (13) | 0.00628 (15) | 0.00492 (15) | 0.00380 (11) | 0.00147 (10) | 0.00062 (11) |
V1 | 0.0093 (6) | 0.0106 (7) | 0.0091 (7) | 0.0024 (5) | 0.0014 (5) | 0.0012 (5) |
V2 | 0.0090 (6) | 0.0123 (7) | 0.0117 (7) | 0.0048 (5) | 0.0006 (5) | 0.0015 (5) |
V3 | 0.0111 (6) | 0.0116 (7) | 0.0145 (7) | 0.0044 (5) | 0.0044 (5) | 0.0046 (6) |
V4 | 0.0099 (6) | 0.0100 (6) | 0.0075 (6) | 0.0062 (5) | 0.0014 (5) | 0.0020 (5) |
V5 | 0.0102 (6) | 0.0138 (7) | 0.0108 (7) | 0.0063 (5) | 0.0004 (5) | 0.0010 (6) |
V6 | 0.0111 (6) | 0.0097 (6) | 0.0072 (6) | 0.0049 (5) | 0.0017 (5) | −0.0013 (5) |
V7 | 0.0105 (6) | 0.0112 (7) | 0.0088 (7) | 0.0055 (5) | 0.0042 (5) | 0.0001 (5) |
V8 | 0.0115 (6) | 0.0079 (6) | 0.0125 (7) | 0.0034 (5) | 0.0038 (5) | −0.0004 (5) |
V9 | 0.0098 (6) | 0.0098 (6) | 0.0089 (7) | 0.0053 (5) | 0.0021 (5) | −0.0013 (5) |
O1D | 0.008 (2) | 0.008 (3) | 0.004 (3) | 0.003 (2) | 0.0004 (18) | −0.001 (2) |
O2D | 0.010 (2) | 0.011 (3) | 0.011 (3) | 0.005 (2) | 0.004 (2) | 0.003 (2) |
O3C | 0.009 (2) | 0.005 (3) | 0.008 (3) | 0.003 (2) | 0.0015 (19) | −0.004 (2) |
O4C | 0.010 (2) | 0.009 (3) | 0.009 (3) | 0.005 (2) | 0.003 (2) | 0.002 (2) |
O5C | 0.011 (2) | 0.010 (3) | 0.006 (3) | 0.007 (2) | 0.0017 (19) | 0.002 (2) |
O6C | 0.009 (2) | 0.009 (3) | 0.008 (3) | 0.003 (2) | 0.0025 (19) | 0.005 (2) |
O8B | 0.008 (2) | 0.016 (3) | 0.008 (3) | 0.007 (2) | 0.003 (2) | 0.002 (2) |
O9B | 0.011 (2) | 0.010 (3) | 0.015 (3) | 0.004 (2) | 0.003 (2) | 0.000 (2) |
O10B | 0.013 (2) | 0.009 (3) | 0.012 (3) | 0.006 (2) | 0.003 (2) | 0.004 (2) |
O11B | 0.009 (2) | 0.014 (3) | 0.012 (3) | 0.008 (2) | 0.000 (2) | 0.001 (2) |
O12B | 0.010 (2) | 0.012 (3) | 0.009 (3) | 0.002 (2) | 0.001 (2) | −0.002 (2) |
O13B | 0.012 (2) | 0.010 (3) | 0.008 (3) | 0.001 (2) | 0.000 (2) | −0.001 (2) |
O14B | 0.010 (2) | 0.017 (3) | 0.015 (3) | 0.010 (2) | 0.003 (2) | 0.003 (2) |
O15B | 0.011 (2) | 0.016 (3) | 0.015 (3) | 0.007 (2) | 0.003 (2) | 0.003 (2) |
O16B | 0.014 (3) | 0.012 (3) | 0.011 (3) | 0.005 (2) | 0.008 (2) | 0.002 (2) |
O17B | 0.014 (3) | 0.008 (3) | 0.007 (3) | 0.005 (2) | −0.001 (2) | −0.002 (2) |
O18B | 0.012 (3) | 0.014 (3) | 0.018 (3) | 0.006 (2) | 0.008 (2) | 0.008 (2) |
O19B | 0.013 (3) | 0.011 (3) | 0.015 (3) | 0.006 (2) | 0.003 (2) | 0.005 (2) |
O20B | 0.009 (2) | 0.013 (3) | 0.015 (3) | 0.007 (2) | 0.002 (2) | 0.001 (2) |
O21T | 0.012 (3) | 0.009 (3) | 0.017 (3) | 0.001 (2) | 0.004 (2) | 0.003 (2) |
O22T | 0.015 (3) | 0.019 (3) | 0.016 (3) | 0.010 (2) | 0.002 (2) | 0.003 (2) |
O23T | 0.018 (3) | 0.014 (3) | 0.023 (3) | 0.004 (2) | 0.007 (2) | 0.008 (3) |
O24T | 0.016 (3) | 0.028 (4) | 0.016 (3) | 0.011 (3) | 0.000 (2) | 0.003 (3) |
O25T | 0.019 (3) | 0.014 (3) | 0.010 (3) | 0.006 (2) | 0.004 (2) | −0.004 (2) |
O26T | 0.015 (3) | 0.019 (3) | 0.017 (3) | 0.011 (2) | 0.006 (2) | −0.002 (2) |
O27T | 0.018 (3) | 0.017 (3) | 0.019 (3) | 0.009 (2) | 0.005 (2) | −0.002 (2) |
O28T | 0.016 (3) | 0.015 (3) | 0.018 (3) | 0.009 (2) | 0.007 (2) | −0.002 (2) |
Pt2 | 0.00667 (13) | 0.00671 (15) | 0.00512 (15) | 0.00362 (11) | 0.00141 (10) | 0.00057 (11) |
V10 | 0.0097 (6) | 0.0157 (7) | 0.0116 (7) | 0.0056 (5) | 0.0016 (5) | 0.0026 (6) |
V11 | 0.0106 (6) | 0.0118 (7) | 0.0104 (7) | 0.0026 (5) | 0.0024 (5) | 0.0020 (5) |
V12 | 0.0096 (6) | 0.0140 (7) | 0.0109 (7) | 0.0058 (5) | 0.0006 (5) | 0.0008 (6) |
V13 | 0.0105 (6) | 0.0097 (6) | 0.0079 (6) | 0.0063 (5) | 0.0022 (5) | 0.0022 (5) |
V14 | 0.0127 (6) | 0.0102 (7) | 0.0148 (7) | 0.0057 (5) | 0.0052 (5) | 0.0036 (6) |
V15 | 0.0124 (6) | 0.0105 (7) | 0.0088 (7) | 0.0067 (5) | 0.0044 (5) | 0.0010 (5) |
V16 | 0.0111 (6) | 0.0102 (7) | 0.0080 (6) | 0.0048 (5) | 0.0012 (5) | −0.0009 (5) |
V17 | 0.0101 (6) | 0.0124 (7) | 0.0092 (7) | 0.0051 (5) | 0.0041 (5) | 0.0001 (5) |
V18 | 0.0125 (6) | 0.0076 (6) | 0.0102 (7) | 0.0039 (5) | 0.0027 (5) | −0.0010 (5) |
O29D | 0.008 (2) | 0.009 (3) | 0.009 (3) | 0.003 (2) | 0.003 (2) | 0.001 (2) |
O30D | 0.007 (2) | 0.008 (3) | 0.012 (3) | 0.004 (2) | 0.0003 (19) | 0.000 (2) |
O31C | 0.011 (2) | 0.007 (3) | 0.011 (3) | 0.006 (2) | 0.004 (2) | 0.003 (2) |
O32C | 0.013 (2) | 0.011 (3) | 0.005 (3) | 0.006 (2) | 0.000 (2) | −0.002 (2) |
O33C | 0.011 (2) | 0.013 (3) | 0.010 (3) | 0.006 (2) | 0.003 (2) | 0.003 (2) |
O34C | 0.010 (2) | 0.009 (3) | 0.008 (3) | 0.004 (2) | −0.001 (2) | 0.001 (2) |
O35B | 0.009 (2) | 0.012 (3) | 0.009 (3) | 0.004 (2) | 0.001 (2) | 0.001 (2) |
O36B | 0.015 (3) | 0.009 (3) | 0.006 (2) | 0.004 (2) | 0.004 (2) | 0.003 (2) |
O37B | 0.009 (2) | 0.013 (3) | 0.010 (3) | 0.001 (2) | −0.002 (2) | −0.001 (2) |
O38B | 0.011 (2) | 0.014 (3) | 0.009 (3) | 0.005 (2) | 0.002 (2) | 0.002 (2) |
O39B | 0.013 (3) | 0.016 (3) | 0.009 (3) | 0.008 (2) | 0.002 (2) | 0.003 (2) |
O40B | 0.010 (2) | 0.015 (3) | 0.013 (3) | 0.003 (2) | 0.004 (2) | 0.000 (2) |
O41B | 0.011 (2) | 0.013 (3) | 0.010 (3) | 0.006 (2) | 0.004 (2) | 0.002 (2) |
O42B | 0.016 (3) | 0.011 (3) | 0.004 (3) | 0.005 (2) | −0.002 (2) | 0.001 (2) |
O43B | 0.012 (2) | 0.014 (3) | 0.011 (3) | 0.003 (2) | 0.001 (2) | 0.002 (2) |
O44B | 0.015 (3) | 0.012 (3) | 0.008 (3) | 0.006 (2) | −0.004 (2) | −0.001 (2) |
O45B | 0.011 (2) | 0.012 (3) | 0.012 (3) | 0.005 (2) | 0.005 (2) | 0.001 (2) |
O46B | 0.010 (2) | 0.017 (3) | 0.012 (3) | 0.007 (2) | 0.000 (2) | 0.003 (2) |
O47B | 0.013 (3) | 0.020 (3) | 0.011 (3) | 0.011 (2) | 0.002 (2) | 0.003 (2) |
O48B | 0.015 (3) | 0.009 (3) | 0.013 (3) | 0.005 (2) | 0.005 (2) | 0.001 (2) |
O49T | 0.014 (3) | 0.022 (3) | 0.022 (3) | 0.006 (2) | 0.002 (2) | 0.008 (3) |
O50T | 0.021 (3) | 0.020 (3) | 0.012 (3) | 0.007 (2) | 0.003 (2) | 0.007 (2) |
O51T | 0.012 (3) | 0.024 (3) | 0.017 (3) | 0.010 (2) | −0.001 (2) | 0.001 (3) |
O52T | 0.021 (3) | 0.015 (3) | 0.020 (3) | 0.008 (2) | 0.008 (2) | 0.007 (3) |
O53T | 0.024 (3) | 0.016 (3) | 0.011 (3) | 0.012 (2) | 0.008 (2) | 0.005 (2) |
O54T | 0.020 (3) | 0.013 (3) | 0.011 (3) | 0.008 (2) | 0.003 (2) | −0.001 (2) |
O55T | 0.023 (3) | 0.016 (3) | 0.014 (3) | 0.007 (2) | 0.004 (2) | 0.000 (2) |
O56T | 0.020 (3) | 0.019 (3) | 0.013 (3) | 0.011 (2) | 0.003 (2) | −0.003 (2) |
Na1 | 0.035 (2) | 0.027 (2) | 0.040 (2) | 0.0101 (17) | 0.0161 (18) | 0.0027 (18) |
Na2 | 0.0203 (16) | 0.0149 (17) | 0.0182 (18) | 0.0082 (14) | 0.0041 (13) | 0.0035 (14) |
Na3 | 0.0195 (16) | 0.0193 (18) | 0.0210 (19) | 0.0094 (14) | 0.0050 (14) | 0.0011 (15) |
Na4 | 0.0174 (15) | 0.0157 (17) | 0.0167 (18) | 0.0082 (13) | 0.0003 (13) | −0.0009 (14) |
Na5 | 0.0170 (15) | 0.0152 (17) | 0.0138 (17) | 0.0063 (13) | 0.0024 (12) | 0.0009 (13) |
Na6 | 0.0232 (18) | 0.0217 (18) | 0.039 (2) | 0.0115 (15) | 0.0097 (16) | 0.0091 (16) |
Na7 | 0.0176 (16) | 0.0214 (18) | 0.0189 (18) | 0.0072 (14) | 0.0011 (13) | 0.0009 (14) |
Na8 | 0.0191 (16) | 0.0192 (18) | 0.0192 (18) | 0.0078 (14) | 0.0001 (13) | 0.0018 (14) |
Na9 | 0.047 (3) | 0.060 (3) | 0.051 (3) | 0.023 (2) | 0.017 (2) | 0.009 (2) |
O1W | 0.031 (4) | 0.031 (4) | 0.050 (5) | 0.010 (3) | 0.009 (3) | −0.001 (3) |
O2W | 0.060 (5) | 0.021 (4) | 0.047 (5) | 0.028 (4) | 0.024 (4) | 0.007 (3) |
O3W | 0.111 (7) | 0.028 (4) | 0.006 (3) | 0.044 (5) | 0.007 (4) | 0.004 (3) |
O4W | 0.023 (3) | 0.032 (4) | 0.025 (4) | 0.019 (3) | 0.012 (3) | 0.011 (3) |
O5W | 0.047 (4) | 0.024 (4) | 0.011 (3) | 0.013 (3) | −0.002 (3) | −0.003 (3) |
O6W | 0.025 (3) | 0.015 (3) | 0.022 (3) | 0.011 (3) | 0.001 (3) | −0.002 (3) |
O7W | 0.028 (3) | 0.027 (4) | 0.024 (4) | 0.014 (3) | 0.010 (3) | 0.003 (3) |
O8W | 0.046 (4) | 0.029 (4) | 0.022 (4) | 0.021 (3) | 0.005 (3) | 0.007 (3) |
O9W | 0.049 (4) | 0.026 (4) | 0.015 (3) | 0.026 (3) | 0.007 (3) | 0.000 (3) |
O10W | 0.093 (7) | 0.046 (5) | 0.026 (4) | 0.052 (5) | 0.017 (4) | 0.015 (4) |
O11W | 0.033 (4) | 0.020 (3) | 0.024 (3) | 0.011 (3) | 0.010 (3) | 0.005 (3) |
O12W | 0.024 (3) | 0.013 (3) | 0.018 (3) | 0.008 (2) | 0.005 (2) | 0.001 (2) |
O13W | 0.021 (3) | 0.018 (3) | 0.016 (3) | 0.012 (2) | 0.005 (2) | 0.003 (2) |
O14W | 0.018 (3) | 0.019 (3) | 0.018 (3) | 0.011 (2) | 0.005 (2) | 0.004 (3) |
O15W | 0.018 (3) | 0.027 (4) | 0.026 (4) | 0.006 (3) | 0.009 (3) | 0.000 (3) |
O16W | 0.017 (3) | 0.026 (3) | 0.025 (4) | 0.007 (3) | 0.010 (3) | 0.003 (3) |
O17W | 0.021 (3) | 0.028 (4) | 0.033 (4) | 0.010 (3) | 0.003 (3) | −0.001 (3) |
O18W | 0.017 (3) | 0.023 (3) | 0.026 (3) | 0.012 (3) | 0.003 (2) | 0.003 (3) |
O19W | 0.018 (3) | 0.017 (3) | 0.022 (3) | 0.008 (2) | 0.007 (2) | 0.004 (3) |
O20W | 0.020 (3) | 0.013 (3) | 0.022 (3) | 0.011 (2) | 0.003 (2) | 0.001 (2) |
O21W | 0.024 (3) | 0.018 (3) | 0.025 (3) | 0.012 (3) | 0.006 (3) | 0.007 (3) |
O22W | 0.019 (3) | 0.019 (3) | 0.014 (3) | 0.013 (2) | 0.001 (2) | 0.004 (2) |
O23W | 0.018 (3) | 0.016 (3) | 0.022 (3) | 0.008 (2) | 0.002 (2) | 0.001 (3) |
O24W | 0.089 (6) | 0.039 (4) | 0.060 (5) | 0.046 (5) | 0.061 (5) | 0.037 (4) |
O25W | 0.031 (4) | 0.051 (5) | 0.051 (5) | 0.025 (4) | 0.016 (3) | 0.031 (4) |
O26W | 0.044 (5) | 0.048 (5) | 0.069 (6) | 0.018 (4) | 0.000 (4) | 0.019 (5) |
O27W | 0.050 (5) | 0.035 (4) | 0.053 (5) | 0.019 (4) | 0.002 (4) | 0.002 (4) |
O28W | 0.031 (4) | 0.049 (5) | 0.057 (5) | 0.020 (4) | 0.016 (4) | 0.012 (4) |
O29W | 0.030 (3) | 0.032 (4) | 0.020 (3) | 0.019 (3) | 0.014 (3) | 0.014 (3) |
O30W | 0.026 (3) | 0.022 (3) | 0.033 (4) | 0.013 (3) | 0.008 (3) | 0.005 (3) |
O31W | 0.033 (3) | 0.023 (3) | 0.021 (4) | 0.018 (3) | 0.004 (3) | −0.003 (3) |
O32W | 0.043 (4) | 0.035 (4) | 0.023 (4) | 0.005 (3) | 0.004 (3) | −0.001 (3) |
O33W | 0.023 (3) | 0.019 (3) | 0.022 (3) | 0.011 (3) | 0.010 (2) | 0.005 (3) |
O34W | 0.052 (5) | 0.025 (4) | 0.041 (4) | 0.018 (3) | −0.001 (4) | −0.001 (3) |
O35W | 0.033 (4) | 0.029 (4) | 0.038 (4) | 0.007 (3) | −0.005 (3) | −0.001 (3) |
O36W | 0.052 (5) | 0.026 (4) | 0.044 (5) | 0.016 (4) | −0.014 (4) | −0.009 (4) |
O37W | 0.061 (5) | 0.069 (5) | 0.031 (4) | 0.054 (5) | 0.002 (4) | −0.009 (4) |
O38W | 0.044 (5) | 0.065 (6) | 0.059 (6) | 0.023 (4) | 0.003 (4) | −0.003 (5) |
O39W | 0.058 (6) | 0.034 (5) | 0.081 (7) | 0.013 (4) | 0.013 (5) | 0.013 (5) |
O40W | 0.075 (7) | 0.045 (5) | 0.064 (7) | −0.002 (5) | −0.015 (5) | 0.015 (5) |
Pt1—O1D | 1.970 (5) | V17—O34C | 2.035 (5) |
Pt1—O2D | 1.982 (5) | V17—O30D | 2.265 (5) |
Pt1—O4C | 2.012 (5) | V17—V18 | 3.1050 (18) |
Pt1—O7B | 2.012 (5) | V18—O55T | 1.603 (6) |
Pt1—O3C | 2.025 (5) | V18—O48B | 1.779 (5) |
Pt1—O8B | 2.025 (5) | V18—O44B | 1.907 (5) |
Pt1—V8 | 3.1038 (14) | V18—O34C | 1.942 (5) |
Pt1—V6 | 3.1065 (13) | V18—O32C | 2.057 (5) |
Pt1—V7 | 3.1239 (13) | V18—O29D | 2.253 (5) |
Pt1—V9 | 3.1393 (13) | O35B—H35 | 0.85 (3) |
Pt1—V1 | 3.1495 (13) | O36B—H36 | 0.84 (3) |
Pt1—V4 | 3.1627 (13) | O44B—H44 | 0.84 (3) |
V1—O21T | 1.603 (5) | O49T—Na8ii | 2.420 (7) |
V1—O12B | 1.830 (5) | Na1—O29W | 2.353 (7) |
V1—O16B | 1.882 (5) | Na1—O27W | 2.360 (9) |
V1—O13B | 1.882 (5) | Na1—O12W | 2.379 (7) |
V1—O7B | 2.058 (5) | Na1—O1W | 2.421 (8) |
V1—O1D | 2.340 (5) | Na1—O28W | 2.448 (8) |
V1—V5 | 3.1109 (19) | Na1—O2W | 2.742 (9) |
V2—O22T | 1.604 (5) | Na2—O3W | 2.361 (7) |
V2—O9B | 1.832 (6) | Na2—O30W | 2.364 (7) |
V2—O14B | 1.841 (6) | Na2—O31W | 2.372 (7) |
V2—O15B | 1.904 (5) | Na2—O13W | 2.378 (6) |
V2—O8B | 2.076 (5) | Na2—O6W | 2.425 (7) |
V2—O2D | 2.387 (5) | Na2—O12W | 2.488 (7) |
V2—V3 | 3.1190 (19) | Na2—Na3 | 3.506 (4) |
V3—O23T | 1.595 (6) | Na3—O5W | 2.355 (7) |
V3—O9B | 1.837 (5) | Na3—O13W | 2.387 (6) |
V3—O19B | 1.840 (5) | Na3—O4W | 2.399 (7) |
V3—O18B | 1.883 (6) | Na3—O14W | 2.407 (6) |
V3—O10B | 2.054 (5) | Na3—O17W | 2.409 (7) |
V3—O2D | 2.382 (5) | Na3—O6W | 2.429 (7) |
V3—V4 | 3.1027 (18) | Na4—O8W | 2.358 (8) |
V4—O10B | 1.674 (5) | Na4—O22W | 2.387 (6) |
V4—O11B | 1.675 (5) | Na4—O20W | 2.397 (7) |
V4—O6C | 1.916 (5) | Na4—O33W | 2.400 (7) |
V4—O5C | 1.922 (5) | Na4—O18W | 2.436 (6) |
V4—O2D | 2.159 (5) | Na4—O19W | 2.441 (6) |
V4—O1D | 2.174 (5) | Na5—O9W | 2.339 (7) |
V5—O24T | 1.578 (6) | Na5—O10W | 2.357 (8) |
V5—O17B | 1.838 (5) | Na5—O22W | 2.382 (6) |
V5—O12B | 1.842 (6) | Na5—O20W | 2.389 (6) |
V5—O20B | 1.896 (5) | Na5—O23W | 2.418 (6) |
V5—O11B | 2.059 (5) | Na5—O21W | 2.425 (7) |
V5—O1D | 2.419 (5) | Na5—H10B | 2.59 (12) |
V6—O25T | 1.602 (5) | Na6—O23W | 2.375 (7) |
V6—O13B | 1.805 (5) | Na6—O11W | 2.380 (7) |
V6—O17B | 1.843 (5) | Na6—O25W | 2.390 (7) |
V6—O3C | 2.001 (5) | Na6—O21W | 2.417 (7) |
V6—O5C | 2.023 (5) | Na6—O24W | 2.436 (8) |
V6—O1D | 2.271 (5) | Na6—O34W | 2.444 (8) |
V6—V7 | 3.1090 (18) | Na7—O7W | 2.385 (7) |
V7—O26T | 1.610 (5) | Na7—O14W | 2.399 (6) |
V7—O18B | 1.802 (5) | Na7—O15W | 2.419 (7) |
V7—O14B | 1.847 (5) | Na7—O16W | 2.432 (7) |
V7—O5C | 2.007 (5) | Na7—O17W | 2.432 (7) |
V7—O3C | 2.036 (5) | Na7—O22Tii | 2.454 (6) |
V7—O2D | 2.255 (5) | Na8—O19W | 2.373 (6) |
V8—O27T | 1.599 (6) | Na8—O49Ti | 2.420 (7) |
V8—O15B | 1.808 (5) | Na8—O16Wi | 2.428 (7) |
V8—O19B | 1.840 (5) | Na8—O32W | 2.428 (8) |
V8—O4C | 2.024 (5) | Na8—O15Wi | 2.431 (7) |
V8—O6C | 2.026 (5) | Na8—O18W | 2.444 (7) |
V8—O2D | 2.268 (5) | Na9—O24Wiii | 2.204 (11) |
V9—O28T | 1.603 (5) | Na9—O26W | 2.319 (9) |
V9—O20B | 1.805 (5) | Na9—O26Wiv | 2.395 (10) |
V9—O16B | 1.851 (5) | Na9—O25Wv | 2.410 (9) |
V9—O6C | 1.987 (5) | O1W—H1A | 0.92 (3) |
V9—O4C | 2.056 (5) | O1W—H1B | 0.90 (3) |
V9—O1D | 2.260 (5) | O2W—H2A | 0.90 (3) |
O7B—H7 | 0.85 (3) | O2W—H2B | 0.88 (3) |
O8B—H8 | 0.86 (3) | O3W—H3A | 0.86 (3) |
O15B—O50T | 2.889 (8) | O3W—H3B | 0.87 (3) |
O18B—Na9 | 2.498 (7) | O4W—H4A | 0.84 (3) |
O22T—Na7i | 2.454 (6) | O4W—H4B | 0.84 (3) |
O23T—Na9 | 2.847 (7) | O5W—H5A | 0.87 (3) |
Pt2—O29D | 1.966 (5) | O5W—H5B | 0.86 (3) |
Pt2—O30D | 1.980 (5) | O6W—H6A | 0.85 (3) |
Pt2—O32C | 2.010 (5) | O6W—H6B | 0.84 (3) |
Pt2—O35B | 2.015 (5) | O7W—H7A | 0.83 (3) |
Pt2—O31C | 2.017 (5) | O7W—H7B | 0.84 (3) |
Pt2—O36B | 2.017 (5) | O8W—H8A | 0.86 (3) |
Pt2—V17 | 3.1101 (13) | O8W—H8B | 0.85 (3) |
Pt2—V15 | 3.1193 (13) | O9W—H9A | 0.85 (3) |
Pt2—V16 | 3.1202 (13) | O9W—H9B | 0.84 (3) |
Pt2—V18 | 3.1413 (14) | O10W—H10A | 0.88 (3) |
Pt2—V10 | 3.1485 (13) | O10W—H10B | 0.87 (3) |
Pt2—V11 | 3.1613 (13) | O11W—H11A | 0.87 (3) |
V10—O49T | 1.590 (6) | O11W—H11B | 0.89 (3) |
V10—O41B | 1.820 (5) | O12W—H12A | 0.9900 |
V10—O40B | 1.841 (6) | O12W—H12B | 0.9900 |
V10—O44B | 1.950 (6) | O13W—H13A | 0.9900 |
V10—O35B | 2.059 (5) | O13W—H13B | 0.9900 |
V10—O29D | 2.340 (5) | O14W—H14A | 0.9900 |
V10—V14 | 3.1158 (19) | O14W—H14B | 0.9900 |
V11—O50T | 1.585 (6) | O15W—H15A | 0.9900 |
V11—O37B | 1.846 (5) | O15W—H15B | 0.9900 |
V11—O42B | 1.882 (5) | O16W—H16A | 0.9900 |
V11—O43B | 1.905 (6) | O16W—H16B | 0.9900 |
V11—O36B | 2.035 (5) | O17W—H17A | 0.9900 |
V11—O30D | 2.399 (5) | O17W—H17B | 0.9900 |
V12—O51T | 1.596 (5) | O18W—H18A | 0.9900 |
V12—O37B | 1.813 (6) | O18W—H18B | 0.9900 |
V12—O46B | 1.853 (5) | O19W—H19A | 0.9900 |
V12—O47B | 1.869 (6) | O19W—H19B | 0.9900 |
V12—O38B | 2.103 (5) | O20W—H20A | 0.9900 |
V12—O30D | 2.408 (5) | O20W—H20B | 0.9900 |
V13—O38B | 1.666 (5) | O21W—H21A | 0.9900 |
V13—O39B | 1.683 (5) | O21W—H21B | 0.9900 |
V13—O33C | 1.919 (5) | O22W—H22A | 0.9900 |
V13—O34C | 1.929 (5) | O22W—H22B | 0.9900 |
V13—O30D | 2.136 (5) | O23W—H23A | 0.9900 |
V13—O29D | 2.215 (5) | O23W—H23B | 0.9900 |
V14—O52T | 1.583 (6) | O24W—H24A | 0.9900 |
V14—O40B | 1.819 (5) | O24W—H24B | 0.9900 |
V14—O45B | 1.854 (5) | O25W—H25A | 0.9900 |
V14—O48B | 1.904 (5) | O25W—H25B | 0.9900 |
V14—O39B | 2.048 (5) | O26W—H26A | 0.9900 |
V14—O29D | 2.383 (5) | O26W—H26B | 0.9900 |
V15—O53T | 1.591 (5) | O27W—H27A | 0.9800 |
V15—O45B | 1.824 (5) | O27W—H27B | 0.9800 |
V15—O41B | 1.859 (5) | O28W—H28A | 0.9800 |
V15—O33C | 1.989 (5) | O28W—H28B | 0.9800 |
V15—O31C | 1.992 (5) | O29W—H29A | 0.9800 |
V15—O29D | 2.302 (5) | O29W—H29B | 0.9800 |
V15—V16 | 3.0899 (18) | O30W—H30A | 0.9800 |
V16—O54T | 1.603 (5) | O30W—H30B | 0.9800 |
V16—O42B | 1.808 (5) | O31W—H31A | 0.9800 |
V16—O46B | 1.834 (5) | O31W—H31B | 0.9800 |
V16—O31C | 2.032 (5) | O32W—H32A | 0.9800 |
V16—O33C | 2.033 (5) | O32W—H32B | 0.9800 |
V16—O30D | 2.260 (5) | O33W—H33A | 0.9800 |
V17—O56T | 1.601 (5) | O33W—H33B | 0.9800 |
V17—O47B | 1.821 (5) | O34W—H34A | 0.9801 |
V17—O43B | 1.822 (6) | O34W—H34B | 0.9801 |
V17—O32C | 2.027 (5) | ||
O1D—Pt1—O2D | 85.0 (2) | O40B—V10—O35B | 157.9 (2) |
O1D—Pt1—O4C | 85.4 (2) | O44B—V10—O35B | 83.5 (2) |
O2D—Pt1—O4C | 86.0 (2) | O49T—V10—O29D | 174.4 (3) |
O1D—Pt1—O7B | 87.7 (2) | O41B—V10—O29D | 77.4 (2) |
O2D—Pt1—O7B | 172.5 (2) | O40B—V10—O29D | 80.7 (2) |
O4C—Pt1—O7B | 95.1 (2) | O44B—V10—O29D | 73.9 (2) |
O1D—Pt1—O3C | 85.4 (2) | O35B—V10—O29D | 77.41 (19) |
O2D—Pt1—O3C | 85.2 (2) | O49T—V10—V14 | 135.4 (2) |
O4C—Pt1—O3C | 167.8 (2) | O41B—V10—V14 | 83.73 (17) |
O7B—Pt1—O3C | 92.5 (2) | O40B—V10—V14 | 31.43 (16) |
O1D—Pt1—O8B | 173.5 (2) | O44B—V10—V14 | 81.89 (17) |
O2D—Pt1—O8B | 88.5 (2) | O35B—V10—V14 | 126.73 (15) |
O4C—Pt1—O8B | 94.3 (2) | O29D—V10—V14 | 49.32 (13) |
O7B—Pt1—O8B | 98.8 (2) | O49T—V10—Pt2 | 136.6 (2) |
O3C—Pt1—O8B | 93.9 (2) | O41B—V10—Pt2 | 77.74 (16) |
O1D—Pt1—V8 | 89.71 (15) | O40B—V10—Pt2 | 119.20 (17) |
O2D—Pt1—V8 | 46.83 (15) | O44B—V10—Pt2 | 76.50 (16) |
O4C—Pt1—V8 | 39.88 (15) | O35B—V10—Pt2 | 38.88 (14) |
O7B—Pt1—V8 | 134.92 (15) | O29D—V10—Pt2 | 38.55 (13) |
O3C—Pt1—V8 | 132.08 (15) | V14—V10—Pt2 | 87.86 (4) |
O8B—Pt1—V8 | 85.95 (16) | O50T—V11—O37B | 102.3 (3) |
O1D—Pt1—V6 | 46.84 (14) | O50T—V11—O42B | 103.7 (3) |
O2D—Pt1—V6 | 89.20 (15) | O37B—V11—O42B | 91.4 (2) |
O4C—Pt1—V6 | 132.19 (14) | O50T—V11—O43B | 104.1 (3) |
O7B—Pt1—V6 | 84.60 (15) | O37B—V11—O43B | 90.0 (2) |
O3C—Pt1—V6 | 39.23 (14) | O42B—V11—O43B | 151.2 (2) |
O8B—Pt1—V6 | 133.10 (15) | O50T—V11—O36B | 99.6 (3) |
V8—Pt1—V6 | 123.87 (4) | O37B—V11—O36B | 158.1 (2) |
O1D—Pt1—V7 | 89.07 (14) | O42B—V11—O36B | 83.3 (2) |
O2D—Pt1—V7 | 46.00 (15) | O43B—V11—O36B | 84.7 (2) |
O4C—Pt1—V7 | 131.97 (15) | O50T—V11—O30D | 176.9 (3) |
O7B—Pt1—V7 | 132.36 (15) | O37B—V11—O30D | 80.8 (2) |
O3C—Pt1—V7 | 39.83 (15) | O42B—V11—O30D | 75.7 (2) |
O8B—Pt1—V7 | 86.34 (15) | O43B—V11—O30D | 76.2 (2) |
V8—Pt1—V7 | 92.55 (3) | O36B—V11—O30D | 77.27 (19) |
V6—Pt1—V7 | 59.87 (3) | O50T—V11—Pt2 | 138.2 (2) |
O1D—Pt1—V9 | 45.75 (14) | O37B—V11—Pt2 | 119.53 (17) |
O2D—Pt1—V9 | 88.58 (14) | O42B—V11—Pt2 | 77.15 (16) |
O4C—Pt1—V9 | 40.01 (14) | O43B—V11—Pt2 | 77.21 (16) |
O7B—Pt1—V9 | 87.51 (15) | O36B—V11—Pt2 | 38.53 (15) |
O3C—Pt1—V9 | 131.16 (14) | O30D—V11—Pt2 | 38.74 (12) |
O8B—Pt1—V9 | 134.34 (15) | O51T—V12—O37B | 105.4 (3) |
V8—Pt1—V9 | 60.05 (3) | O51T—V12—O46B | 104.2 (3) |
V6—Pt1—V9 | 92.40 (3) | O37B—V12—O46B | 91.9 (2) |
V7—Pt1—V9 | 121.82 (3) | O51T—V12—O47B | 104.1 (3) |
O1D—Pt1—V1 | 47.87 (15) | O37B—V12—O47B | 91.5 (2) |
O2D—Pt1—V1 | 132.90 (15) | O46B—V12—O47B | 149.5 (2) |
O4C—Pt1—V1 | 89.57 (14) | O51T—V12—O38B | 100.7 (3) |
O7B—Pt1—V1 | 39.84 (15) | O37B—V12—O38B | 153.9 (2) |
O3C—Pt1—V1 | 90.19 (14) | O46B—V12—O38B | 82.4 (2) |
O8B—Pt1—V1 | 138.59 (15) | O47B—V12—O38B | 81.4 (2) |
V8—Pt1—V1 | 120.36 (3) | O51T—V12—O30D | 173.4 (3) |
V6—Pt1—V1 | 60.49 (3) | O37B—V12—O30D | 81.2 (2) |
V7—Pt1—V1 | 120.36 (3) | O46B—V12—O30D | 75.2 (2) |
V9—Pt1—V1 | 60.34 (3) | O47B—V12—O30D | 75.5 (2) |
O1D—Pt1—V4 | 42.71 (15) | O38B—V12—O30D | 72.73 (19) |
O2D—Pt1—V4 | 42.31 (14) | O38B—V13—O39B | 108.8 (3) |
O4C—Pt1—V4 | 84.03 (15) | O38B—V13—O33C | 99.2 (2) |
O7B—Pt1—V4 | 130.38 (15) | O39B—V13—O33C | 97.2 (2) |
O3C—Pt1—V4 | 83.75 (15) | O38B—V13—O34C | 98.1 (2) |
O8B—Pt1—V4 | 130.82 (15) | O39B—V13—O34C | 97.4 (2) |
V8—Pt1—V4 | 61.95 (3) | O33C—V13—O34C | 152.3 (2) |
V6—Pt1—V4 | 61.92 (3) | O38B—V13—O30D | 89.0 (2) |
V7—Pt1—V4 | 61.13 (3) | O39B—V13—O30D | 162.2 (2) |
V9—Pt1—V4 | 60.69 (3) | O33C—V13—O30D | 79.4 (2) |
V1—Pt1—V4 | 90.58 (3) | O34C—V13—O30D | 79.5 (2) |
O21T—V1—O12B | 102.9 (3) | O38B—V13—O29D | 164.9 (2) |
O21T—V1—O16B | 102.5 (3) | O39B—V13—O29D | 86.3 (2) |
O12B—V1—O16B | 91.3 (2) | O33C—V13—O29D | 79.6 (2) |
O21T—V1—O13B | 104.3 (3) | O34C—V13—O29D | 78.1 (2) |
O12B—V1—O13B | 91.2 (2) | O30D—V13—O29D | 75.97 (19) |
O16B—V1—O13B | 151.8 (2) | O38B—V13—Pt2 | 126.97 (19) |
O21T—V1—O7B | 97.3 (2) | O39B—V13—Pt2 | 124.23 (18) |
O12B—V1—O7B | 159.8 (2) | O33C—V13—Pt2 | 76.42 (16) |
O16B—V1—O7B | 85.8 (2) | O34C—V13—Pt2 | 75.92 (16) |
O13B—V1—O7B | 82.2 (2) | O30D—V13—Pt2 | 38.00 (13) |
O21T—V1—O1D | 174.6 (2) | O29D—V13—Pt2 | 37.97 (13) |
O12B—V1—O1D | 82.5 (2) | O52T—V14—O40B | 103.9 (3) |
O16B—V1—O1D | 76.5 (2) | O52T—V14—O45B | 103.4 (3) |
O13B—V1—O1D | 75.9 (2) | O40B—V14—O45B | 91.3 (2) |
O7B—V1—O1D | 77.38 (19) | O52T—V14—O48B | 103.8 (3) |
O21T—V1—V5 | 135.1 (2) | O40B—V14—O48B | 90.9 (2) |
O12B—V1—V5 | 32.21 (17) | O45B—V14—O48B | 151.2 (2) |
O16B—V1—V5 | 84.60 (17) | O52T—V14—O39B | 101.8 (3) |
O13B—V1—V5 | 82.68 (17) | O40B—V14—O39B | 154.3 (2) |
O7B—V1—V5 | 127.61 (16) | O45B—V14—O39B | 83.7 (2) |
O1D—V1—V5 | 50.29 (12) | O48B—V14—O39B | 82.0 (2) |
O21T—V1—Pt1 | 136.0 (2) | O52T—V14—O29D | 176.2 (3) |
O12B—V1—Pt1 | 121.12 (17) | O40B—V14—O29D | 79.9 (2) |
O16B—V1—Pt1 | 77.65 (16) | O45B—V14—O29D | 76.9 (2) |
O13B—V1—Pt1 | 77.00 (16) | O48B—V14—O29D | 75.3 (2) |
O7B—V1—Pt1 | 38.78 (15) | O39B—V14—O29D | 74.43 (19) |
O1D—V1—Pt1 | 38.63 (12) | O52T—V14—V10 | 135.7 (2) |
V5—V1—Pt1 | 88.92 (4) | O40B—V14—V10 | 31.87 (17) |
O22T—V2—O9B | 104.1 (3) | O45B—V14—V10 | 82.04 (17) |
O22T—V2—O14B | 103.9 (3) | O48B—V14—V10 | 84.85 (17) |
O9B—V2—O14B | 93.1 (2) | O39B—V14—V10 | 122.54 (16) |
O22T—V2—O15B | 104.7 (3) | O29D—V14—V10 | 48.14 (12) |
O9B—V2—O15B | 89.2 (2) | O53T—V15—O45B | 102.3 (3) |
O14B—V2—O15B | 149.8 (2) | O53T—V15—O41B | 103.9 (3) |
O22T—V2—O8B | 97.8 (3) | O45B—V15—O41B | 92.5 (2) |
O9B—V2—O8B | 158.1 (2) | O53T—V15—O33C | 102.1 (3) |
O14B—V2—O8B | 83.4 (2) | O45B—V15—O33C | 90.3 (2) |
O15B—V2—O8B | 83.3 (2) | O41B—V15—O33C | 152.6 (2) |
O22T—V2—O2D | 175.0 (3) | O53T—V15—O31C | 100.0 (3) |
O9B—V2—O2D | 80.9 (2) | O45B—V15—O31C | 156.3 (2) |
O14B—V2—O2D | 75.8 (2) | O41B—V15—O31C | 89.7 (2) |
O15B—V2—O2D | 74.9 (2) | O33C—V15—O31C | 77.4 (2) |
O8B—V2—O2D | 77.25 (19) | O53T—V15—O29D | 177.4 (2) |
O22T—V2—V3 | 135.9 (2) | O45B—V15—O29D | 79.6 (2) |
O9B—V2—V3 | 31.83 (16) | O41B—V15—O29D | 77.7 (2) |
O14B—V2—V3 | 84.70 (17) | O33C—V15—O29D | 76.0 (2) |
O15B—V2—V3 | 81.58 (17) | O31C—V15—O29D | 77.85 (19) |
O8B—V2—V3 | 126.31 (15) | O53T—V15—V16 | 91.9 (2) |
O2D—V2—V3 | 49.08 (13) | O45B—V15—V16 | 130.58 (17) |
O22T—V2—Pt1 | 136.4 (2) | O41B—V15—V16 | 129.82 (17) |
O9B—V2—Pt1 | 119.47 (17) | O33C—V15—V16 | 40.32 (15) |
O14B—V2—Pt1 | 76.32 (16) | O31C—V15—V16 | 40.33 (15) |
O15B—V2—Pt1 | 76.36 (16) | O29D—V15—V16 | 85.47 (13) |
O8B—V2—Pt1 | 38.68 (14) | O53T—V15—Pt2 | 139.1 (2) |
O2D—V2—Pt1 | 38.58 (12) | O45B—V15—Pt2 | 118.55 (17) |
V3—V2—Pt1 | 87.65 (4) | O41B—V15—Pt2 | 78.08 (16) |
O23T—V3—O9B | 103.8 (3) | O33C—V15—Pt2 | 76.71 (15) |
O23T—V3—O19B | 105.1 (3) | O31C—V15—Pt2 | 39.20 (15) |
O9B—V3—O19B | 92.0 (2) | O29D—V15—Pt2 | 38.98 (13) |
O23T—V3—O18B | 102.5 (3) | V16—V15—Pt2 | 60.33 (3) |
O9B—V3—O18B | 89.7 (2) | O54T—V16—O42B | 104.9 (3) |
O19B—V3—O18B | 151.1 (2) | O54T—V16—O46B | 103.4 (3) |
O23T—V3—O10B | 101.3 (3) | O42B—V16—O46B | 94.8 (2) |
O9B—V3—O10B | 154.8 (2) | O54T—V16—O31C | 98.2 (2) |
O19B—V3—O10B | 83.7 (2) | O42B—V16—O31C | 91.3 (2) |
O18B—V3—O10B | 82.6 (2) | O46B—V16—O31C | 155.2 (2) |
O23T—V3—O2D | 174.7 (3) | O54T—V16—O33C | 99.6 (3) |
O9B—V3—O2D | 81.0 (2) | O42B—V16—O33C | 153.6 (2) |
O19B—V3—O2D | 76.7 (2) | O46B—V16—O33C | 88.8 (2) |
O18B—V3—O2D | 75.1 (2) | O31C—V16—O33C | 75.5 (2) |
O10B—V3—O2D | 73.89 (19) | O54T—V16—O30D | 173.3 (2) |
O23T—V3—V4 | 131.2 (2) | O42B—V16—O30D | 80.8 (2) |
O9B—V3—V4 | 124.91 (17) | O46B—V16—O30D | 79.4 (2) |
O19B—V3—V4 | 77.94 (17) | O31C—V16—O30D | 77.92 (19) |
O18B—V3—V4 | 77.53 (16) | O33C—V16—O30D | 74.2 (2) |
O10B—V3—V4 | 29.94 (15) | O54T—V16—V15 | 89.4 (2) |
O2D—V3—V4 | 43.96 (12) | O42B—V16—V15 | 130.56 (17) |
O23T—V3—V2 | 135.5 (2) | O46B—V16—V15 | 128.07 (18) |
O9B—V3—V2 | 31.72 (17) | O31C—V16—V15 | 39.37 (14) |
O19B—V3—V2 | 84.66 (17) | O33C—V16—V15 | 39.29 (14) |
O18B—V3—V2 | 81.72 (17) | O30D—V16—V15 | 84.14 (13) |
O10B—V3—V2 | 123.10 (16) | O54T—V16—Pt2 | 137.5 (2) |
O2D—V3—V2 | 49.23 (12) | O42B—V16—Pt2 | 79.19 (17) |
V4—V3—V2 | 93.19 (5) | O46B—V16—Pt2 | 118.62 (18) |
O23T—V3—Na9 | 60.4 (2) | O31C—V16—Pt2 | 39.41 (14) |
O9B—V3—Na9 | 76.93 (19) | O33C—V16—Pt2 | 76.17 (15) |
O19B—V3—Na9 | 157.87 (19) | O30D—V16—Pt2 | 39.23 (12) |
O18B—V3—Na9 | 49.40 (18) | V15—V16—Pt2 | 60.30 (3) |
O10B—V3—Na9 | 114.31 (18) | O56T—V17—O47B | 102.2 (3) |
O2D—V3—Na9 | 119.39 (16) | O56T—V17—O43B | 104.6 (3) |
V4—V3—Na9 | 124.12 (10) | O47B—V17—O43B | 95.4 (2) |
V2—V3—Na9 | 94.90 (10) | O56T—V17—O32C | 98.3 (3) |
O10B—V4—O11B | 108.3 (3) | O47B—V17—O32C | 156.0 (2) |
O10B—V4—O6C | 98.3 (2) | O43B—V17—O32C | 91.3 (2) |
O11B—V4—O6C | 97.8 (2) | O56T—V17—O34C | 99.4 (3) |
O10B—V4—O5C | 98.0 (2) | O47B—V17—O34C | 88.9 (2) |
O11B—V4—O5C | 98.3 (2) | O43B—V17—O34C | 154.1 (2) |
O6C—V4—O5C | 152.2 (2) | O32C—V17—O34C | 75.5 (2) |
O10B—V4—O2D | 87.7 (2) | O56T—V17—O30D | 173.4 (3) |
O11B—V4—O2D | 163.9 (2) | O47B—V17—O30D | 80.1 (2) |
O6C—V4—O2D | 79.0 (2) | O43B—V17—O30D | 81.3 (2) |
O5C—V4—O2D | 79.2 (2) | O32C—V17—O30D | 78.16 (19) |
O10B—V4—O1D | 163.8 (2) | O34C—V17—O30D | 74.30 (19) |
O11B—V4—O1D | 87.8 (2) | O56T—V17—V18 | 89.8 (2) |
O6C—V4—O1D | 78.9 (2) | O47B—V17—V18 | 126.52 (18) |
O5C—V4—O1D | 79.2 (2) | O43B—V17—V18 | 131.95 (17) |
O2D—V4—O1D | 76.10 (19) | O32C—V17—V18 | 40.86 (15) |
O10B—V4—V3 | 37.78 (18) | O34C—V17—V18 | 37.60 (14) |
O11B—V4—V3 | 146.1 (2) | O30D—V17—V18 | 83.91 (13) |
O6C—V4—V3 | 88.88 (15) | O56T—V17—Pt2 | 137.7 (2) |
O5C—V4—V3 | 90.29 (15) | O47B—V17—Pt2 | 119.53 (17) |
O2D—V4—V3 | 49.98 (14) | O43B—V17—Pt2 | 79.64 (17) |
O1D—V4—V3 | 126.07 (14) | O32C—V17—Pt2 | 39.42 (14) |
O10B—V4—Pt1 | 125.93 (18) | O34C—V17—Pt2 | 76.02 (15) |
O11B—V4—Pt1 | 125.73 (19) | O30D—V17—Pt2 | 39.42 (12) |
O6C—V4—Pt1 | 75.88 (15) | V18—V17—Pt2 | 60.72 (3) |
O5C—V4—Pt1 | 76.31 (15) | O55T—V18—O48B | 105.3 (3) |
O2D—V4—Pt1 | 38.18 (14) | O55T—V18—O44B | 101.9 (3) |
O1D—V4—Pt1 | 37.92 (13) | O48B—V18—O44B | 92.8 (2) |
V3—V4—Pt1 | 88.15 (4) | O55T—V18—O34C | 103.1 (3) |
O24T—V5—O17B | 104.5 (3) | O48B—V18—O34C | 92.5 (2) |
O24T—V5—O12B | 105.9 (3) | O44B—V18—O34C | 152.0 (2) |
O17B—V5—O12B | 92.4 (2) | O55T—V18—O32C | 96.5 (3) |
O24T—V5—O20B | 103.6 (3) | O48B—V18—O32C | 157.5 (2) |
O17B—V5—O20B | 150.0 (2) | O44B—V18—O32C | 88.1 (2) |
O12B—V5—O20B | 89.8 (2) | O34C—V18—O32C | 76.9 (2) |
O24T—V5—O11B | 100.5 (3) | O55T—V18—O29D | 173.5 (3) |
O17B—V5—O11B | 83.9 (2) | O48B—V18—O29D | 81.1 (2) |
O12B—V5—O11B | 153.4 (2) | O44B—V18—O29D | 76.8 (2) |
O20B—V5—O11B | 81.0 (2) | O34C—V18—O29D | 76.9 (2) |
O24T—V5—O1D | 173.9 (3) | O32C—V18—O29D | 77.16 (19) |
O17B—V5—O1D | 76.0 (2) | O55T—V18—V17 | 90.8 (2) |
O12B—V5—O1D | 80.0 (2) | O48B—V18—V17 | 132.26 (18) |
O20B—V5—O1D | 74.98 (19) | O44B—V18—V17 | 128.03 (18) |
O11B—V5—O1D | 73.46 (19) | O34C—V18—V17 | 39.74 (15) |
O24T—V5—V1 | 137.9 (2) | O32C—V18—V17 | 40.16 (14) |
O17B—V5—V1 | 83.64 (17) | O29D—V18—V17 | 85.18 (13) |
O12B—V5—V1 | 31.96 (16) | O55T—V18—Pt2 | 135.1 (2) |
O20B—V5—V1 | 82.54 (17) | O48B—V18—Pt2 | 119.60 (18) |
O11B—V5—V1 | 121.53 (15) | O44B—V18—Pt2 | 77.19 (17) |
O1D—V5—V1 | 48.09 (12) | O34C—V18—Pt2 | 76.33 (16) |
O25T—V6—O13B | 104.8 (3) | O32C—V18—Pt2 | 38.89 (14) |
O25T—V6—O17B | 102.3 (3) | O29D—V18—Pt2 | 38.49 (13) |
O13B—V6—O17B | 94.0 (2) | V17—V18—Pt2 | 59.72 (3) |
O25T—V6—O3C | 98.7 (2) | Pt2—O29D—V13 | 98.2 (2) |
O13B—V6—O3C | 91.9 (2) | Pt2—O29D—V18 | 96.0 (2) |
O17B—V6—O3C | 155.9 (2) | V13—O29D—V18 | 90.60 (19) |
O25T—V6—O5C | 100.9 (3) | Pt2—O29D—V15 | 93.6 (2) |
O13B—V6—O5C | 153.2 (2) | V13—O29D—V15 | 90.63 (19) |
O17B—V6—O5C | 88.0 (2) | V18—O29D—V15 | 170.1 (3) |
O3C—V6—O5C | 76.5 (2) | Pt2—O29D—V10 | 93.6 (2) |
O25T—V6—O1D | 175.2 (2) | V13—O29D—V10 | 167.9 (3) |
O13B—V6—O1D | 79.2 (2) | V18—O29D—V10 | 91.21 (18) |
O17B—V6—O1D | 79.8 (2) | V15—O29D—V10 | 85.57 (17) |
O3C—V6—O1D | 78.45 (19) | Pt2—O29D—V14 | 175.8 (3) |
O5C—V6—O1D | 74.86 (19) | V13—O29D—V14 | 85.67 (18) |
O25T—V6—Pt1 | 138.3 (2) | V18—O29D—V14 | 85.54 (18) |
O13B—V6—Pt1 | 79.13 (17) | V15—O29D—V14 | 84.72 (17) |
O17B—V6—Pt1 | 119.03 (16) | V10—O29D—V14 | 82.54 (16) |
O3C—V6—Pt1 | 39.77 (14) | Pt2—O30D—V13 | 100.4 (2) |
O5C—V6—Pt1 | 76.55 (15) | Pt2—O30D—V16 | 94.5 (2) |
O1D—V6—Pt1 | 39.24 (12) | V13—O30D—V16 | 93.9 (2) |
O25T—V6—V7 | 91.0 (2) | Pt2—O30D—V17 | 94.0 (2) |
O13B—V6—V7 | 131.65 (17) | V13—O30D—V17 | 93.8 (2) |
O17B—V6—V7 | 127.32 (17) | V16—O30D—V17 | 167.3 (2) |
O3C—V6—V7 | 40.04 (15) | Pt2—O30D—V11 | 91.9 (2) |
O5C—V6—V7 | 39.33 (14) | V13—O30D—V11 | 167.7 (2) |
O1D—V6—V7 | 84.38 (13) | V16—O30D—V11 | 85.03 (17) |
Pt1—V6—V7 | 60.35 (3) | V17—O30D—V11 | 85.29 (17) |
O26T—V7—O18B | 102.9 (3) | Pt2—O30D—V12 | 172.9 (3) |
O26T—V7—O14B | 104.7 (3) | V13—O30D—V12 | 86.73 (18) |
O18B—V7—O14B | 94.4 (2) | V16—O30D—V12 | 85.41 (17) |
O26T—V7—O5C | 100.3 (2) | V17—O30D—V12 | 84.97 (16) |
O18B—V7—O5C | 90.7 (2) | V11—O30D—V12 | 80.97 (15) |
O14B—V7—O5C | 152.6 (2) | V15—O31C—Pt2 | 102.2 (2) |
O26T—V7—O3C | 98.2 (3) | V15—O31C—V16 | 100.3 (2) |
O18B—V7—O3C | 156.8 (2) | Pt2—O31C—V16 | 100.8 (2) |
O14B—V7—O3C | 89.3 (2) | Pt2—O32C—V17 | 100.8 (2) |
O5C—V7—O3C | 76.1 (2) | Pt2—O32C—V18 | 101.1 (2) |
O26T—V7—O2D | 174.8 (2) | V17—O32C—V18 | 99.0 (2) |
O18B—V7—O2D | 80.0 (2) | V13—O33C—V15 | 110.5 (3) |
O14B—V7—O2D | 79.2 (2) | V13—O33C—V16 | 108.7 (2) |
O5C—V7—O2D | 75.24 (19) | V15—O33C—V16 | 100.4 (2) |
O3C—V7—O2D | 78.27 (19) | V13—O34C—V18 | 110.3 (2) |
O26T—V7—V6 | 90.4 (2) | V13—O34C—V17 | 108.4 (2) |
O18B—V7—V6 | 130.40 (17) | V18—O34C—V17 | 102.7 (2) |
O14B—V7—V6 | 128.33 (18) | Pt2—O35B—V10 | 101.2 (2) |
O5C—V7—V6 | 39.71 (15) | Pt2—O35B—H35 | 114 (6) |
O3C—V7—V6 | 39.24 (14) | V10—O35B—H35 | 112 (6) |
O2D—V7—V6 | 84.51 (13) | Pt2—O36B—V11 | 102.6 (2) |
O26T—V7—Pt1 | 137.7 (2) | Pt2—O36B—H36 | 115 (6) |
O18B—V7—Pt1 | 119.17 (18) | V11—O36B—H36 | 117 (6) |
O14B—V7—Pt1 | 77.68 (16) | V12—O37B—V11 | 117.1 (3) |
O5C—V7—Pt1 | 76.32 (14) | V13—O38B—V12 | 111.6 (3) |
O3C—V7—Pt1 | 39.57 (14) | V13—O39B—V14 | 113.6 (3) |
O2D—V7—Pt1 | 39.22 (13) | V14—O40B—V10 | 116.7 (3) |
V6—V7—Pt1 | 59.79 (3) | V10—O41B—V15 | 118.0 (3) |
O27T—V8—O15B | 104.2 (3) | V16—O42B—V11 | 117.2 (3) |
O27T—V8—O19B | 102.8 (3) | V17—O43B—V11 | 116.0 (3) |
O15B—V8—O19B | 94.1 (2) | V18—O44B—V10 | 116.6 (3) |
O27T—V8—O4C | 98.2 (3) | V18—O44B—H44 | 129 (6) |
O15B—V8—O4C | 92.4 (2) | V10—O44B—H44 | 114 (6) |
O19B—V8—O4C | 155.8 (2) | V15—O45B—V14 | 118.3 (3) |
O27T—V8—O6C | 101.4 (3) | V16—O46B—V12 | 118.4 (3) |
O15B—V8—O6C | 153.1 (2) | V17—O47B—V12 | 117.7 (3) |
O19B—V8—O6C | 88.1 (2) | V18—O48B—V14 | 117.5 (3) |
O4C—V8—O6C | 75.9 (2) | V11—O50T—O15B | 118.8 (3) |
O27T—V8—O2D | 175.0 (2) | O29W—Na1—O27W | 100.4 (3) |
O15B—V8—O2D | 79.8 (2) | O29W—Na1—O12W | 96.9 (2) |
O19B—V8—O2D | 79.7 (2) | O27W—Na1—O12W | 93.8 (3) |
O4C—V8—O2D | 78.5 (2) | O29W—Na1—O1W | 165.5 (3) |
O6C—V8—O2D | 74.26 (19) | O27W—Na1—O1W | 86.1 (3) |
O27T—V8—Pt1 | 137.5 (2) | O12W—Na1—O1W | 95.6 (3) |
O15B—V8—Pt1 | 79.50 (18) | O29W—Na1—O28W | 83.7 (3) |
O19B—V8—Pt1 | 119.27 (18) | O27W—Na1—O28W | 85.7 (3) |
O4C—V8—Pt1 | 39.58 (14) | O12W—Na1—O28W | 179.3 (3) |
O6C—V8—Pt1 | 76.10 (15) | O1W—Na1—O28W | 83.9 (3) |
O2D—V8—Pt1 | 39.60 (13) | O29W—Na1—O2W | 83.8 (2) |
O28T—V9—O20B | 103.0 (3) | O27W—Na1—O2W | 147.5 (3) |
O28T—V9—O16B | 104.0 (3) | O12W—Na1—O2W | 117.8 (3) |
O20B—V9—O16B | 94.6 (2) | O1W—Na1—O2W | 83.9 (3) |
O28T—V9—O6C | 100.5 (3) | O28W—Na1—O2W | 62.6 (3) |
O20B—V9—O6C | 91.2 (2) | O3W—Na2—O30W | 97.7 (3) |
O16B—V9—O6C | 152.8 (2) | O3W—Na2—O31W | 165.1 (3) |
O28T—V9—O4C | 98.4 (2) | O30W—Na2—O31W | 90.3 (2) |
O20B—V9—O4C | 156.8 (2) | O3W—Na2—O13W | 85.3 (3) |
O16B—V9—O4C | 88.8 (2) | O30W—Na2—O13W | 175.3 (3) |
O6C—V9—O4C | 76.0 (2) | O31W—Na2—O13W | 86.0 (2) |
O28T—V9—O1D | 174.6 (2) | O3W—Na2—O6W | 84.5 (3) |
O20B—V9—O1D | 80.9 (2) | O30W—Na2—O6W | 90.2 (2) |
O16B—V9—O1D | 79.2 (2) | O31W—Na2—O6W | 82.9 (2) |
O6C—V9—O1D | 75.5 (2) | O13W—Na2—O6W | 86.4 (2) |
O4C—V9—O1D | 77.26 (19) | O3W—Na2—O12W | 101.4 (3) |
O28T—V9—Pt1 | 137.3 (2) | O30W—Na2—O12W | 90.3 (2) |
O20B—V9—Pt1 | 119.51 (17) | O31W—Na2—O12W | 91.2 (2) |
O16B—V9—Pt1 | 78.31 (16) | O13W—Na2—O12W | 92.8 (2) |
O6C—V9—Pt1 | 75.68 (15) | O6W—Na2—O12W | 174.0 (2) |
O4C—V9—Pt1 | 38.97 (14) | O5W—Na3—O13W | 93.8 (3) |
O1D—V9—Pt1 | 38.65 (12) | O5W—Na3—O4W | 107.2 (3) |
Pt1—O1D—V4 | 99.4 (2) | O13W—Na3—O4W | 101.7 (2) |
Pt1—O1D—V9 | 95.6 (2) | O5W—Na3—O14W | 173.2 (3) |
V4—O1D—V9 | 91.78 (19) | O13W—Na3—O14W | 83.7 (2) |
Pt1—O1D—V6 | 93.9 (2) | O4W—Na3—O14W | 79.6 (2) |
V4—O1D—V6 | 93.01 (19) | O5W—Na3—O17W | 93.2 (3) |
V9—O1D—V6 | 168.5 (2) | O13W—Na3—O17W | 167.2 (3) |
Pt1—O1D—V1 | 93.5 (2) | O4W—Na3—O17W | 86.4 (2) |
V4—O1D—V1 | 167.1 (2) | O14W—Na3—O17W | 88.2 (2) |
V9—O1D—V1 | 86.79 (17) | O5W—Na3—O6W | 93.6 (2) |
V6—O1D—V1 | 86.21 (17) | O13W—Na3—O6W | 86.1 (2) |
Pt1—O1D—V5 | 175.0 (3) | O4W—Na3—O6W | 157.1 (3) |
V4—O1D—V5 | 85.52 (18) | O14W—Na3—O6W | 80.0 (2) |
V9—O1D—V5 | 85.31 (17) | O17W—Na3—O6W | 82.8 (2) |
V6—O1D—V5 | 84.66 (17) | O8W—Na4—O22W | 95.2 (2) |
V1—O1D—V5 | 81.62 (16) | O8W—Na4—O20W | 96.8 (3) |
Pt1—O2D—V4 | 99.5 (2) | O22W—Na4—O20W | 87.9 (2) |
Pt1—O2D—V7 | 94.8 (2) | O8W—Na4—O33W | 106.4 (3) |
V4—O2D—V7 | 92.8 (2) | O22W—Na4—O33W | 98.9 (2) |
Pt1—O2D—V8 | 93.6 (2) | O20W—Na4—O33W | 155.0 (2) |
V4—O2D—V8 | 93.51 (19) | O8W—Na4—O18W | 91.8 (2) |
V7—O2D—V8 | 168.6 (2) | O22W—Na4—O18W | 169.3 (2) |
Pt1—O2D—V3 | 174.3 (3) | O20W—Na4—O18W | 83.3 (2) |
V4—O2D—V3 | 86.07 (18) | O33W—Na4—O18W | 86.8 (2) |
V7—O2D—V3 | 85.94 (17) | O8W—Na4—O19W | 176.3 (3) |
V8—O2D—V3 | 85.00 (18) | O22W—Na4—O19W | 83.1 (2) |
Pt1—O2D—V2 | 92.8 (2) | O20W—Na4—O19W | 79.8 (2) |
V4—O2D—V2 | 167.7 (3) | O33W—Na4—O19W | 77.2 (2) |
V7—O2D—V2 | 85.56 (17) | O18W—Na4—O19W | 89.4 (2) |
V8—O2D—V2 | 86.25 (18) | O9W—Na5—O10W | 179.4 (3) |
V3—O2D—V2 | 81.69 (16) | O9W—Na5—O22W | 88.5 (2) |
V6—O3C—Pt1 | 101.0 (2) | O10W—Na5—O22W | 92.2 (3) |
V6—O3C—V7 | 100.7 (2) | O9W—Na5—O20W | 84.9 (2) |
Pt1—O3C—V7 | 100.6 (2) | O10W—Na5—O20W | 95.0 (3) |
Pt1—O4C—V8 | 100.5 (2) | O22W—Na5—O20W | 88.2 (2) |
Pt1—O4C—V9 | 101.0 (2) | O9W—Na5—O23W | 88.6 (2) |
V8—O4C—V9 | 99.9 (2) | O10W—Na5—O23W | 91.5 (3) |
V4—O5C—V7 | 108.9 (2) | O22W—Na5—O23W | 92.0 (2) |
V4—O5C—V6 | 109.7 (2) | O20W—Na5—O23W | 173.5 (2) |
V7—O5C—V6 | 101.0 (2) | O9W—Na5—O21W | 85.8 (3) |
V4—O6C—V9 | 109.3 (2) | O10W—Na5—O21W | 93.6 (3) |
V4—O6C—V8 | 109.8 (2) | O22W—Na5—O21W | 174.3 (2) |
V9—O6C—V8 | 102.2 (2) | O20W—Na5—O21W | 91.7 (2) |
Pt1—O7B—V1 | 101.4 (2) | O23W—Na5—O21W | 87.5 (2) |
Pt1—O7B—H7 | 115 (6) | O23W—Na6—O11W | 166.4 (3) |
V1—O7B—H7 | 108 (6) | O23W—Na6—O25W | 91.9 (2) |
Pt1—O8B—V2 | 101.5 (2) | O11W—Na6—O25W | 87.3 (3) |
Pt1—O8B—H8 | 100 (6) | O23W—Na6—O21W | 88.7 (2) |
V2—O8B—H8 | 128 (6) | O11W—Na6—O21W | 94.2 (2) |
V2—O9B—V3 | 116.5 (3) | O25W—Na6—O21W | 171.0 (3) |
V4—O10B—V3 | 112.3 (3) | O23W—Na6—O24W | 86.0 (2) |
V4—O11B—V5 | 113.2 (3) | O11W—Na6—O24W | 81.0 (3) |
V1—O12B—V5 | 115.8 (3) | O25W—Na6—O24W | 104.2 (3) |
V6—O13B—V1 | 117.5 (3) | O21W—Na6—O24W | 84.8 (3) |
V2—O14B—V7 | 117.6 (3) | O23W—Na6—O34W | 99.5 (3) |
V8—O15B—V2 | 118.1 (3) | O11W—Na6—O34W | 93.9 (3) |
V8—O15B—O50T | 106.1 (2) | O25W—Na6—O34W | 83.6 (3) |
V2—O15B—O50T | 129.2 (3) | O21W—Na6—O34W | 87.5 (3) |
V9—O16B—V1 | 115.7 (3) | O24W—Na6—O34W | 170.4 (3) |
V5—O17B—V6 | 118.3 (3) | O7W—Na7—O14W | 78.9 (2) |
V7—O18B—V3 | 118.2 (3) | O7W—Na7—O15W | 170.2 (3) |
V3—O19B—V8 | 117.3 (3) | O14W—Na7—O15W | 94.0 (2) |
V9—O20B—V5 | 117.9 (3) | O7W—Na7—O16W | 106.5 (2) |
O29D—Pt2—O30D | 85.5 (2) | O14W—Na7—O16W | 94.8 (2) |
O29D—Pt2—O32C | 85.2 (2) | O15W—Na7—O16W | 80.7 (2) |
O30D—Pt2—O32C | 85.7 (2) | O7W—Na7—O17W | 92.0 (2) |
O29D—Pt2—O35B | 87.8 (2) | O14W—Na7—O17W | 87.8 (2) |
O30D—Pt2—O35B | 173.2 (2) | O15W—Na7—O17W | 80.9 (2) |
O32C—Pt2—O35B | 94.9 (2) | O16W—Na7—O17W | 161.5 (3) |
O29D—Pt2—O31C | 85.7 (2) | O7W—Na7—O22Tii | 86.9 (2) |
O30D—Pt2—O31C | 85.2 (2) | O14W—Na7—O22Tii | 165.3 (2) |
O32C—Pt2—O31C | 167.6 (2) | O15W—Na7—O22Tii | 100.5 (2) |
O35B—Pt2—O31C | 93.2 (2) | O16W—Na7—O22Tii | 85.5 (2) |
O29D—Pt2—O36B | 173.7 (2) | O17W—Na7—O22Tii | 96.5 (2) |
O30D—Pt2—O36B | 88.2 (2) | O19W—Na8—O49Ti | 166.9 (2) |
O32C—Pt2—O36B | 95.0 (2) | O19W—Na8—O16Wi | 94.8 (2) |
O35B—Pt2—O36B | 98.5 (2) | O49Ti—Na8—O16Wi | 96.9 (2) |
O31C—Pt2—O36B | 93.1 (2) | O19W—Na8—O32W | 84.5 (2) |
O29D—Pt2—V17 | 90.02 (14) | O49Ti—Na8—O32W | 85.0 (2) |
O30D—Pt2—V17 | 46.60 (15) | O16Wi—Na8—O32W | 169.4 (3) |
O32C—Pt2—V17 | 39.82 (14) | O19W—Na8—O15Wi | 92.8 (2) |
O35B—Pt2—V17 | 134.64 (15) | O49Ti—Na8—O15Wi | 83.3 (2) |
O31C—Pt2—V17 | 131.80 (14) | O16Wi—Na8—O15Wi | 80.5 (2) |
O36B—Pt2—V17 | 86.12 (15) | O32W—Na8—O15Wi | 110.1 (3) |
O29D—Pt2—V15 | 47.45 (15) | O19W—Na8—O18W | 90.8 (2) |
O30D—Pt2—V15 | 88.06 (15) | O49Ti—Na8—O18W | 96.8 (2) |
O32C—Pt2—V15 | 132.61 (15) | O16Wi—Na8—O18W | 81.1 (2) |
O35B—Pt2—V15 | 86.57 (15) | O32W—Na8—O18W | 88.3 (3) |
O31C—Pt2—V15 | 38.63 (14) | O15Wi—Na8—O18W | 161.5 (3) |
O36B—Pt2—V15 | 131.77 (15) | O24Wiii—Na9—O26W | 114.8 (4) |
V17—Pt2—V15 | 123.17 (3) | O24Wiii—Na9—O26Wiv | 88.6 (3) |
O29D—Pt2—V16 | 90.58 (15) | O26W—Na9—O26Wiv | 90.2 (3) |
O30D—Pt2—V16 | 46.23 (15) | O24Wiii—Na9—O25Wv | 158.6 (3) |
O32C—Pt2—V16 | 131.88 (14) | O26W—Na9—O25Wv | 86.1 (3) |
O35B—Pt2—V16 | 132.89 (15) | O26Wiv—Na9—O25Wv | 86.9 (3) |
O31C—Pt2—V16 | 39.78 (14) | O24Wiii—Na9—O18B | 77.0 (3) |
O36B—Pt2—V16 | 84.62 (15) | O26W—Na9—O18B | 94.9 (3) |
V17—Pt2—V16 | 92.42 (3) | O26Wiv—Na9—O18B | 165.5 (3) |
V15—Pt2—V16 | 59.37 (3) | O25Wv—Na9—O18B | 107.0 (3) |
O29D—Pt2—V18 | 45.50 (15) | O24Wiii—Na9—O23T | 93.2 (3) |
O30D—Pt2—V18 | 87.66 (15) | O26W—Na9—O23T | 138.4 (3) |
O32C—Pt2—V18 | 39.97 (15) | O26Wiv—Na9—O23T | 122.2 (3) |
O35B—Pt2—V18 | 88.41 (15) | O25Wv—Na9—O23T | 71.8 (2) |
O31C—Pt2—V18 | 131.12 (14) | O18B—Na9—O23T | 60.72 (19) |
O36B—Pt2—V18 | 134.92 (15) | H1A—O1W—H1B | 100 (4) |
V17—Pt2—V18 | 59.56 (3) | H2A—O2W—H2B | 101 (4) |
V15—Pt2—V18 | 92.92 (3) | H3A—O3W—H3B | 107 (5) |
V16—Pt2—V18 | 121.99 (4) | H4A—O4W—H4B | 114 (5) |
O29D—Pt2—V10 | 47.89 (14) | H5A—O5W—H5B | 106 (5) |
O30D—Pt2—V10 | 133.33 (15) | H6A—O6W—H6B | 110 (5) |
O32C—Pt2—V10 | 91.75 (15) | H7A—O7W—H7B | 116 (5) |
O35B—Pt2—V10 | 39.90 (15) | H8A—O8W—H8B | 110 (5) |
O31C—Pt2—V10 | 88.43 (14) | H9A—O9W—H9B | 111 (5) |
O36B—Pt2—V10 | 138.32 (15) | H10A—O10W—H10B | 103 (5) |
V17—Pt2—V10 | 122.46 (4) | H11A—O11W—H11B | 104 (4) |
V15—Pt2—V10 | 60.42 (3) | H12A—O12W—H12B | 107.5 |
V16—Pt2—V10 | 119.75 (4) | H13A—O13W—H13B | 110.2 |
V18—Pt2—V10 | 62.92 (3) | H14A—O14W—H14B | 110.6 |
O29D—Pt2—V11 | 134.82 (15) | H15A—O15W—H15B | 109.6 |
O30D—Pt2—V11 | 49.32 (15) | H16A—O16W—H16B | 109.6 |
O32C—Pt2—V11 | 90.33 (15) | H17A—O17W—H17B | 110.7 |
O35B—Pt2—V11 | 137.40 (15) | H18A—O18W—H18B | 111.0 |
O31C—Pt2—V11 | 90.06 (14) | H19A—O19W—H19B | 110.8 |
O36B—Pt2—V11 | 38.92 (15) | H20A—O20W—H20B | 110.7 |
V17—Pt2—V11 | 60.53 (4) | H21A—O21W—H21B | 110.7 |
V15—Pt2—V11 | 119.55 (4) | H22A—O22W—H22B | 110.6 |
V16—Pt2—V11 | 60.19 (3) | H23A—O23W—H23B | 110.6 |
V18—Pt2—V11 | 120.09 (3) | H24A—O24W—H24B | 107.6 |
V10—Pt2—V11 | 176.76 (4) | H25A—O25W—H25B | 106.3 |
O49T—V10—O41B | 105.2 (3) | H26A—O26W—H26B | 110.9 |
O49T—V10—O40B | 104.0 (3) | H28A—O28W—H28B | 109.5 |
O41B—V10—O40B | 93.0 (2) | H29A—O29W—H29B | 109.5 |
O49T—V10—O44B | 102.9 (3) | H30A—O30W—H30B | 109.5 |
O41B—V10—O44B | 150.8 (2) | H31A—O31W—H31B | 109.5 |
O40B—V10—O44B | 87.8 (2) | H32A—O32W—H32B | 109.5 |
O49T—V10—O35B | 97.7 (3) | H33A—O33W—H33B | 109.5 |
O41B—V10—O35B | 85.0 (2) | H34A—O34W—H34B | 109.5 |
Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) −x+1, −y+2, −z+1; (iv) −x, −y+1, −z+1; (v) x−1, y−1, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O7B—H7···O32C | 0.85 (3) | 1.79 (3) | 2.627 (7) | 171 (8) |
O8B—H8···O43B | 0.86 (3) | 1.89 (3) | 2.737 (7) | 169 (8) |
O35B—H35···O16B | 0.85 (3) | 1.86 (4) | 2.685 (7) | 164 (9) |
O36B—H36···O4C | 0.84 (3) | 1.79 (3) | 2.628 (7) | 174 (8) |
O44B—H44···O21T | 0.84 (3) | 2.00 (6) | 2.724 (8) | 144 (8) |
O1W—H1B···O40Bv | 0.90 (3) | 2.18 (9) | 2.845 (9) | 130 (9) |
O2W—H2B···O47Bvi | 0.88 (3) | 1.88 (3) | 2.757 (8) | 178 (12) |
O3W—H3A···O39Bvi | 0.86 (3) | 2.01 (4) | 2.856 (9) | 168 (10) |
O3W—H3B···O33Cvii | 0.87 (3) | 1.97 (6) | 2.795 (8) | 159 (12) |
O4W—H4A···O51Tii | 0.84 (3) | 2.08 (3) | 2.893 (8) | 163 (8) |
O4W—H4B···O41B | 0.84 (3) | 1.96 (4) | 2.780 (8) | 165 (10) |
O5W—H5B···O46Bvii | 0.86 (3) | 1.94 (5) | 2.743 (8) | 154 (9) |
O6W—H6A···O7W | 0.85 (3) | 2.03 (3) | 2.872 (9) | 170 (9) |
O6W—H6B···O48Bvi | 0.84 (3) | 2.02 (5) | 2.810 (8) | 158 (9) |
O7W—H7A···O28T | 0.83 (3) | 2.26 (5) | 2.951 (8) | 141 (8) |
O7W—H7B···O34Wvi | 0.84 (3) | 2.05 (6) | 2.794 (10) | 148 (8) |
O8W—H8A···O17Biii | 0.86 (3) | 1.93 (5) | 2.760 (8) | 161 (9) |
O8W—H8B···O23Tviii | 0.85 (3) | 2.12 (7) | 2.872 (9) | 148 (10) |
O9W—H9A···O7B | 0.85 (3) | 2.01 (5) | 2.826 (8) | 161 (9) |
O9W—H9B···O37W | 0.84 (3) | 2.39 (6) | 3.073 (11) | 138 (8) |
O10W—H10A···O5Ciii | 0.88 (3) | 1.92 (4) | 2.782 (9) | 165 (11) |
O11W—H11A···O22Tix | 0.87 (3) | 2.23 (5) | 3.061 (8) | 158 (9) |
O12W—H12A···O42B | 0.99 | 1.92 | 2.861 (8) | 159 |
O12W—H12B···O53Tvii | 0.99 | 2.00 | 2.956 (8) | 160 |
O13W—H13A···O31C | 0.99 | 1.84 | 2.831 (7) | 176 |
O13W—H13B···O54Tvii | 0.99 | 1.93 | 2.905 (8) | 169 |
O14W—H14A···O35B | 0.99 | 1.96 | 2.806 (8) | 142 |
O14W—H14B···O31W | 0.99 | 2.03 | 2.928 (8) | 151 |
O15W—H15A···O4W | 0.99 | 1.92 | 2.819 (9) | 149 |
O16W—H16A···O20B | 0.99 | 2.51 | 3.054 (7) | 115 |
O16W—H16B···O33Wii | 0.99 | 1.88 | 2.764 (9) | 147 |
O17W—H17A···O37Bii | 0.99 | 2.06 | 3.013 (8) | 162 |
O17W—H17A···O50Tii | 0.99 | 2.60 | 3.205 (8) | 119 |
O18W—H18A···O39Wviii | 0.99 | 1.97 | 2.942 (10) | 167 |
O18W—H18B···O12Bi | 0.99 | 2.01 | 2.977 (8) | 165 |
O19W—H19A···O9W | 0.99 | 2.05 | 2.949 (9) | 149 |
O19W—H19B···O8B | 0.99 | 1.99 | 2.867 (8) | 146 |
O20W—H20A···O32W | 0.99 | 1.94 | 2.857 (9) | 152 |
O20W—H20B···O19Bviii | 0.99 | 1.81 | 2.753 (8) | 157 |
O21W—H21A···O37W | 0.99 | 1.93 | 2.836 (10) | 151 |
O21W—H21B···O6Cviii | 0.99 | 1.90 | 2.869 (8) | 164 |
O22W—H22A···O25Tiii | 0.99 | 1.94 | 2.920 (8) | 170 |
O22W—H22B···O3C | 0.99 | 1.83 | 2.819 (7) | 173 |
O23W—H23A···O26Tiii | 0.99 | 2.04 | 2.993 (8) | 160 |
O23W—H23B···O13B | 0.99 | 1.87 | 2.840 (8) | 167 |
O24W—H24A···O11Bviii | 0.99 | 1.97 | 2.887 (9) | 152 |
O24W—H24B···O10W | 0.99 | 2.15 | 3.082 (13) | 157 |
O25W—H25A···O9Bix | 0.99 | 2.07 | 2.874 (9) | 137 |
O25W—H25B···O35W | 0.99 | 1.93 | 2.880 (10) | 160 |
O26W—H26A···O11Wv | 0.99 | 1.88 | 2.848 (11) | 165 |
O26W—H26B···O38W | 0.99 | 1.86 | 2.811 (12) | 161 |
O27W—H27A···O36W | 0.98 | 2.11 | 2.881 (10) | 135 |
O27W—H27B···O29Wx | 0.98 | 2.09 | 2.891 (10) | 138 |
O28W—H28A···O27Wx | 0.98 | 1.78 | 2.692 (11) | 153 |
O28W—H28B···O40Bv | 0.98 | 2.45 | 2.994 (9) | 115 |
O29W—H29A···O38Bvi | 0.98 | 2.12 | 2.992 (8) | 147 |
O29W—H29B···O45Bvii | 0.98 | 1.93 | 2.755 (8) | 141 |
O30W—H30A···O2W | 0.98 | 2.03 | 2.877 (10) | 143 |
O30W—H30B···O37Wvi | 0.98 | 1.93 | 2.893 (10) | 167 |
O31W—H31B···O36B | 0.98 | 2.08 | 2.812 (8) | 130 |
O32W—H32A···O40Wviii | 0.98 | 1.96 | 2.901 (13) | 160 |
O32W—H32B···O2Wviii | 0.98 | 2.01 | 2.896 (10) | 150 |
O33W—H33A···O38W | 0.98 | 2.13 | 2.833 (11) | 128 |
O33W—H33B···O14B | 0.98 | 1.81 | 2.786 (8) | 178 |
O34W—H34A···O55T | 0.98 | 2.29 | 3.038 (9) | 132 |
O34W—H34B···O39Wix | 0.98 | 2.02 | 2.979 (12) | 166 |
Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) −x+1, −y+2, −z+1; (v) x−1, y−1, z; (vi) x, y−1, z; (vii) −x+1, −y+1, −z; (viii) x, y+1, z; (ix) x+1, y+1, z; (x) −x, −y, −z. |
Pt1—O7B | 2.012 (5) | Pt2—O35B | 2.015 (5) |
Pt1—O8B | 2.025 (5) | Pt2—O36B | 2.017 (5) |
V1—O12B | 1.830 (5) | V10—O41B | 1.820 (5) |
V1—O16B | 1.882 (5) | V10—O44B | 1.950 (6) |
V1—O13B | 1.882 (5) | V10—O35B | 2.059 (5) |
V1—O7B | 2.058 (5) | V11—O42B | 1.882 (5) |
V2—O14B | 1.841 (6) | V11—O43B | 1.905 (6) |
V2—O15B | 1.904 (5) | V11—O36B | 2.035 (5) |
V2—O8B | 2.076 (5) | V12—O46B | 1.853 (5) |
V3—O19B | 1.840 (5) | V12—O47B | 1.869 (6) |
V3—O18B | 1.883 (6) | V12—O38B | 2.103 (5) |
V3—O10B | 2.054 (5) | V13—O38B | 1.666 (5) |
V4—O11B | 1.675 (5) | V13—O39B | 1.683 (5) |
V5—O17B | 1.838 (5) | V14—O45B | 1.854 (5) |
V5—O12B | 1.842 (6) | V14—O48B | 1.904 (5) |
V5—O20B | 1.896 (5) | V14—O39B | 2.048 (5) |
V5—O11B | 2.059 (5) | V15—O45B | 1.824 (5) |
V6—O13B | 1.805 (5) | V15—O41B | 1.859 (5) |
V6—O17B | 1.843 (5) | V16—O42B | 1.808 (5) |
V7—O18B | 1.802 (5) | V16—O46B | 1.834 (5) |
V7—O14B | 1.847 (5) | V17—O47B | 1.821 (5) |
V8—O15B | 1.808 (5) | V17—O43B | 1.822 (6) |
V8—O19B | 1.840 (5) | V18—O48B | 1.779 (5) |
V9—O20B | 1.805 (5) | V18—O44B | 1.907 (5) |
V9—O16B | 1.851 (5) | ||
V6—O13B—V1 | 117.5 (3) | V10—O41B—V15 | 118.0 (3) |
V2—O14B—V7 | 117.6 (3) | V16—O42B—V11 | 117.2 (3) |
V8—O15B—V2 | 118.1 (3) | V17—O43B—V11 | 116.0 (3) |
V9—O16B—V1 | 115.7 (3) | V18—O44B—V10 | 116.6 (3) |
V5—O17B—V6 | 118.3 (3) | V15—O45B—V14 | 118.3 (3) |
V7—O18B—V3 | 118.2 (3) | V16—O46B—V12 | 118.4 (3) |
V3—O19B—V8 | 117.3 (3) | V17—O47B—V12 | 117.7 (3) |
V9—O20B—V5 | 117.9 (3) | V18—O48B—V14 | 117.5 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O7B—H7···O32C | 0.85 (3) | 1.79 (3) | 2.627 (7) | 171 (8) |
O8B—H8···O43B | 0.86 (3) | 1.89 (3) | 2.737 (7) | 169 (8) |
O35B—H35···O16B | 0.85 (3) | 1.86 (4) | 2.685 (7) | 164 (9) |
O36B—H36···O4C | 0.84 (3) | 1.79 (3) | 2.628 (7) | 174 (8) |
O44B—H44···O21T | 0.84 (3) | 2.00 (6) | 2.724 (8) | 144 (8) |
O1W—H1B···O40Bi | 0.90 (3) | 2.18 (9) | 2.845 (9) | 130 (9) |
O2W—H2B···O47Bii | 0.88 (3) | 1.88 (3) | 2.757 (8) | 178 (12) |
O3W—H3A···O39Bii | 0.86 (3) | 2.01 (4) | 2.856 (9) | 168 (10) |
O3W—H3B···O33Ciii | 0.87 (3) | 1.97 (6) | 2.795 (8) | 159 (12) |
O4W—H4A···O51Tiv | 0.84 (3) | 2.08 (3) | 2.893 (8) | 163 (8) |
O4W—H4B···O41B | 0.84 (3) | 1.96 (4) | 2.780 (8) | 165 (10) |
O5W—H5B···O46Biii | 0.86 (3) | 1.94 (5) | 2.743 (8) | 154 (9) |
O6W—H6A···O7W | 0.85 (3) | 2.03 (3) | 2.872 (9) | 170 (9) |
O6W—H6B···O48Bii | 0.84 (3) | 2.02 (5) | 2.810 (8) | 158 (9) |
O7W—H7A···O28T | 0.83 (3) | 2.26 (5) | 2.951 (8) | 141 (8) |
O7W—H7B···O34Wii | 0.84 (3) | 2.05 (6) | 2.794 (10) | 148 (8) |
O8W—H8A···O17Bv | 0.86 (3) | 1.93 (5) | 2.760 (8) | 161 (9) |
O8W—H8B···O23Tvi | 0.85 (3) | 2.12 (7) | 2.872 (9) | 148 (10) |
O9W—H9A···O7B | 0.85 (3) | 2.01 (5) | 2.826 (8) | 161 (9) |
O9W—H9B···O37W | 0.84 (3) | 2.39 (6) | 3.073 (11) | 138 (8) |
O10W—H10A···O5Cv | 0.88 (3) | 1.92 (4) | 2.782 (9) | 165 (11) |
O11W—H11A···O22Tvii | 0.87 (3) | 2.23 (5) | 3.061 (8) | 158 (9) |
O12W—H12A···O42B | 0.99 | 1.92 | 2.861 (8) | 158.9 |
O12W—H12B···O53Tiii | 0.99 | 2.00 | 2.956 (8) | 160.3 |
O13W—H13A···O31C | 0.99 | 1.84 | 2.831 (7) | 175.7 |
O13W—H13B···O54Tiii | 0.99 | 1.93 | 2.905 (8) | 168.7 |
O14W—H14A···O35B | 0.99 | 1.96 | 2.806 (8) | 142.4 |
O14W—H14B···O31W | 0.99 | 2.03 | 2.928 (8) | 150.5 |
O15W—H15A···O4W | 0.99 | 1.92 | 2.819 (9) | 149.1 |
O16W—H16A···O20B | 0.99 | 2.51 | 3.054 (7) | 114.6 |
O16W—H16B···O33Wiv | 0.99 | 1.88 | 2.764 (9) | 147.4 |
O17W—H17A···O37Biv | 0.99 | 2.06 | 3.013 (8) | 161.5 |
O17W—H17A···O50Tiv | 0.99 | 2.60 | 3.205 (8) | 119.4 |
O18W—H18A···O39Wvi | 0.99 | 1.97 | 2.942 (10) | 166.5 |
O18W—H18B···O12Bviii | 0.99 | 2.01 | 2.977 (8) | 165.1 |
O19W—H19A···O9W | 0.99 | 2.05 | 2.949 (9) | 149.4 |
O19W—H19B···O8B | 0.99 | 1.99 | 2.867 (8) | 145.9 |
O20W—H20A···O32W | 0.99 | 1.94 | 2.857 (9) | 152.1 |
O20W—H20B···O19Bvi | 0.99 | 1.81 | 2.753 (8) | 157.4 |
O21W—H21A···O37W | 0.99 | 1.93 | 2.836 (10) | 150.8 |
O21W—H21B···O6Cvi | 0.99 | 1.90 | 2.869 (8) | 164.3 |
O22W—H22A···O25Tv | 0.99 | 1.94 | 2.920 (8) | 170.2 |
O22W—H22B···O3C | 0.99 | 1.83 | 2.819 (7) | 173.2 |
O23W—H23A···O26Tv | 0.99 | 2.04 | 2.993 (8) | 160.1 |
O23W—H23B···O13B | 0.99 | 1.87 | 2.840 (8) | 167.3 |
O24W—H24A···O11Bvi | 0.99 | 1.97 | 2.887 (9) | 152.3 |
O24W—H24B···O10W | 0.99 | 2.15 | 3.082 (13) | 156.6 |
O25W—H25A···O9Bvii | 0.99 | 2.07 | 2.874 (9) | 137.2 |
O25W—H25B···O35W | 0.99 | 1.93 | 2.880 (10) | 160.1 |
O26W—H26A···O11Wi | 0.99 | 1.88 | 2.848 (11) | 165.3 |
O26W—H26B···O38W | 0.99 | 1.86 | 2.811 (12) | 161.2 |
O27W—H27A···O36W | 0.98 | 2.11 | 2.881 (10) | 134.7 |
O27W—H27B···O29Wix | 0.98 | 2.09 | 2.891 (10) | 138.0 |
O28W—H28A···O27Wix | 0.98 | 1.78 | 2.692 (11) | 153.4 |
O28W—H28B···O40Bi | 0.98 | 2.45 | 2.994 (9) | 115.0 |
O29W—H29A···O38Bii | 0.98 | 2.12 | 2.992 (8) | 147.2 |
O29W—H29B···O45Biii | 0.98 | 1.93 | 2.755 (8) | 140.8 |
O30W—H30A···O2W | 0.98 | 2.03 | 2.877 (10) | 143.1 |
O30W—H30B···O37Wii | 0.98 | 1.93 | 2.893 (10) | 166.5 |
O31W—H31B···O36B | 0.98 | 2.08 | 2.812 (8) | 129.9 |
O32W—H32A···O40Wvi | 0.98 | 1.96 | 2.901 (13) | 159.8 |
O32W—H32B···O2Wvi | 0.98 | 2.01 | 2.896 (10) | 150.0 |
O33W—H33A···O38W | 0.98 | 2.13 | 2.833 (11) | 127.5 |
O33W—H33B···O14B | 0.98 | 1.81 | 2.786 (8) | 178.2 |
O34W—H34A···O55T | 0.98 | 2.29 | 3.038 (9) | 132.3 |
O34W—H34B···O39Wvii | 0.98 | 2.02 | 2.979 (12) | 166.1 |
Symmetry codes: (i) x−1, y−1, z; (ii) x, y−1, z; (iii) −x+1, −y+1, −z; (iv) x+1, y, z; (v) −x+1, −y+2, −z+1; (vi) x, y+1, z; (vii) x+1, y+1, z; (viii) x−1, y, z; (ix) −x, −y, −z. |
Experimental details
Crystal data | |
Chemical formula | Na9[H2PtV9O28][H3PtV9O28]·40H2O |
Mr | 1567.84 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 173 |
a, b, c (Å) | 12.706 (1), 12.875 (1), 28.319 (2) |
α, β, γ (°) | 93.760 (1), 98.449 (1), 113.318 (1) |
V (Å3) | 4168.9 (5) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 5.44 |
Crystal size (mm) | 0.40 × 0.20 × 0.20 |
Data collection | |
Diffractometer | Bruker SMART CCD diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 1997) |
Tmin, Tmax | 0.515, 0.746 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 37312, 19046, 13416 |
Rint | 0.039 |
(sin θ/λ)max (Å−1) | 0.666 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.053, 0.115, 1.05 |
No. of reflections | 19046 |
No. of parameters | 1203 |
No. of restraints | 38 |
H-atom treatment | Only H-atom coordinates refined |
w = 1/[σ2(Fo2) + (0.0047P)2 + 66.1402P] where P = (Fo2 + 2Fc2)/3 | |
Δρmax, Δρmin (e Å−3) | 2.99, −2.15 |
Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SHELXL2014 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 1998).