research papers
Coordination variety of phenyltetrazolato and dimethylamido ligands in dimeric Ti, Zr, and Ta complexes
aDepartment of Chemistry, University of Wisconsin-Madison, 1101 University Ave, Madison, WI 53706, USA
*Correspondence e-mail: iguzei@chem.wisc.edu
Three structurally diverse 5-phenyltetrazolato (Tz) Ti, Zr, and Ta complexes, namely, (C2H8N)[Ti2(C7H5N4)5(C2H6N)4]·1.45C6H6 or (Me2NH2)[Ti2(NMe2)4(2,3-μ-Tz)3(2-η1-Tz)2]·1.45C6H6, (1·1.45C6H6), [Zr2(C7H5N4)6(C2H6N)2(C2H7N)2]·1.12C6H6·0.382CH2Cl2 or [Zr2(Me2NH)2(NMe2)2(2,3-μ-Tz)3(2-η1-Tz)2(1,2-η2-Tz)]·1.12C6H6·0.38CH2Cl2 (2·1.12C6H6·0.38CH2Cl2), and (C2H8N)2[Ta2(C7H5N4)8(C2H6N)2O]·0.25C7H8 or (Me2NH2)2[Ta2(NMe2)2(2,3-μ-Tz)2(2-η1-Tz)6O]·0.25C7H8 (3·0.25C7H8), where TzH is 5-phenyl-1H-tetrazole, have been synthesized and structurally characterized. All three complexes are dinuclear; the Ti center in 1 is six-coordinate, whereas the Zr and Ta atoms in 2 and 3 are seven-coordinate. The coordination environments of the Ti centers in 1 are similar, and so are the ligations of the Ta centers in 3. In contrast, the two Zr centers in 2 bear a different number of ligands, one of which is a bidentate η2-5-phenyltetrazolato ligand that has not been observed previously for d-block elements. The dimethylamido ligand, present in the starting materials, remained unchanged, or was converted to dimethylamine and dimethylammonium during the synthesis. Dimethylamine coordinates as a neutral ligand, whereas dimethylammonium is retained as a hydrogen-bonded entity bridging Tz ligands.
Keywords: solid angle; tetrazolato; phenyltetrazolato; η2-coordination; crystal structure; bridging.
1. Introduction
Since the discovery of a facile synthesis of stable complexes of d-block elements with η2-coordinated pyrazoles (Guzei et al., 1997), we have been interested in the preparation of transition-metal complexes with similarly coordinated 5-substituted tetrazoles. Tetrazolato (tz) ligands, with their four N-atom lone pairs, display a wide variety of coordination modes (Massi et al., 2018; Aromí et al., 2011) from monodentate to polydentate, engaging multiple metal centers in coordination clusters or polymers. We were interested in isolating discrete complexes of Ti, Zr, and Ta with a tz ligand that would display either 1,2-η2 or 2,3-η2 coordination, because such coordination by nonbridging tz ligands has not been reported for the d-block elements. The 1,2-η2 coordination by a nonbridging tz ligand has been reported for Ba (Kobrsi et al., 2005), Cs (Hernández-Arganis et al., 2018), K (Kobrsi et al., 2006; Zheng et al., 2003; Hu et al., 2005), Sm (Evans et al., 1988), and actinides U and Th (Browne et al., 2016), whereas the 2,3-η2 coordination by a nonbridging tz ligand has only been reported for Ba (Kobrsi et al., 2005).
The multidentate nature of the 5-phenyltetrazolato (Tz) ligand selected for these studies promotes dimerization; thus, all three complexes reported herein are dimeric, and only the Zr complex contains a desired 1,2-η2 coordination (Fig. 1). To the best of our knowledge, this is the first structural report of a d-block element with a 1,2-η2 coordination of a nonbridging tz ligand. In all three complexes, Tz moieties are involved in hydrogen-bonding interactions. Interestingly, the fate of the dimethylamido ligands present in the starting materials Ti(NMe2)4, Zr(NMe2)4, and Ta(NMe2)5 is different in the three synthetic reactions, as they are either retained or converted to either dimethylamine or dimethylammonium. In the cases of Ti and Ta, the final products contain amido ligands and dimethylammonium cations; in the Zr case, some groups remain amido, whereas some become coordinated dimethylamines. The dimethylamine is coordinated as a neutral ligand and dimethylammonium is retained as a hydrogen-bonded entity bridging Tz ligands. Numerous metal complexes with [Me2NHx]n, where x = 0, 1, or 2, and n = −1, 0, or +1, respectively, have been reported in the Cambridge Structural Database (CSD; Groom et al., 2016).
Herein we report three related, but diverse, crystal structures of dinuclear complexes, namely, dimethylammonium tris(μ-5-phenyltetrazolato-κ2N2:N3)bis[bis(dimethylamido)(5-phenyltetrazolato-κN2)titanium(IV)] benzene 1.45-solvate, (Me2NH2)[Ti2(NMe2)4(2,3-μ-Tz)3(2-η1-Tz)2]·1.45C6H6, (1·1.45C6H6), bis(dimethylamido)-1κN,2κN-bis(dimethylamine)-1κN,2κN-tris(μ-5-phenyltetrazolato-1:2κ2N2:N3)tris(5-phenyltetrazolato)-1κ2N2;2κ2N2,N3-dizirconium(IV)]–benzene–dichloromethane (1/1.12/0.38), [Zr2(Me2NH)2(NMe2)2(2,3-μ-Tz)3(2-η1-Tz)2(1,2-η2-Tz)]·1.12C6H6·0.38CH2Cl2 (2·1.12C6H6·0.38CH2Cl2), and bis(dimethylammonium) μ-oxido-bis(μ-5-phenyltetrazolato-κ2N2:N3)bis[(dimethylamido)tris(5-phenyltetrazolato-κN2)tantalum(V)] toluene 0.25-solvate, (Me2NH2)2[Ta2(NMe2)2(2,3-μ-Tz)2(2-η1-Tz)6O]·0.25C7H8 (3·0.25C7H8). The Zr and Ta complexes crystallize with two symmetry-independent molecules in the the second symmetry-independent molecules are labelled in a similar fashion with `A' as the label suffix.
2. Experimental
2.1. Synthesis and crystallization
Complex 1 was prepared and crystallized according to a published procedure (Guzei, 1997). Complexes 2 and 3 were prepared in a similar manner and crystallized from CH2Cl2/benzene and toluene, respectively. Adventitious oxygen became incorporated in Ta complex 3; no further attempts were made to repeat its synthesis.
2.2. Refinement
Crystal data, data collection and structure . The diffraction data collections were performed by standard techniques on Bruker area-detector single-crystal diffractometers at 100 K with APEX3 (Bruker, 2018), the data were scaled with SADABS (Krause et al., 2015), and the structures solved with SHELXS and SHELXT (Sheldrick, 2015a), and refined with SHELXL (Sheldrick, 2015b) and OLEX2 (Dolomanov et al., 2009).
details are summarized in Table 1Compound 1·1.45C6H6 crystallizes with a monoanionic dinuclear titanium complex, a dimethylammonium cation, and ∼1.45 molecules of benzene solvent in the The phenyl (Ph) rings at C12 and C26 are disordered over two positions, with major component contributions of 60.6 (13) and 77 (3)%, respectively. The Ph ring at C19 is disordered over three positions in a 43.4 (3):35.6 (3):21.0 (3) ratio. The disordered rings were refined with an idealized geometry and atomic displacement parameter restraints. The dimethylammonium cation is disordered over two positions, with the major component present 54.3 (15)% of the time. The fully occupied solvent molecule appeared to be benzene disordered over several positions. The other solvent molecule was disordered over a crystallographic inversion center. A significant amount of time was invested in identifying and refining the disordered molecules. Bond-length restraints were applied to model the molecules but the resulting isotropic displacement coefficients suggested the molecules were mobile. In addition, the was computationally unstable. The SQUEEZE option (Spek, 2015) of PLATON (Spek, 2020) was used to correct the diffraction data for diffuse scattering effects and to identify the solvate molecule. PLATON calculated the upper limit of volume that can be occupied by the solvent to be 910 Å3, or 15.5% of the unit-cell volume. The program calculated 246 electrons in the for the diffuse species. This approximately corresponds to one molecule of benzene (42 e−) and 0.45 molecules of either benzene or CH2Cl2 (19 e−) in the All derived results in the tables are based on the known contents. No data are given for the diffusely scattering species. This complex proved to be challenging to characterize and several data sets were collected on crystals isolated from several different syntheses.
Compound 2 crystallizes with two symmetry-independent dinuclear complexes in the and several molecules of crystallization solvents. The solvent molecules occupy three different sites: (i) one fully occupied molecule of benzene; (ii) a site shared by benzene and CH2Cl2 in a 64.3 (2):35.7 (2) ratio; (iii) a site shared by CH2Cl2/benzene(orientation #1)/benzene(orientation #2) in a 40.6 (2):35.7 (2):23.7 (2) ratio. The content is 22.(benzene)2.24(CH2Cl2)0.76. The disordered benzene molecules were refined with idealized geometries and atomic displacement parameter restraints. Atoms C19S–C24S of the 23.7%-occupied benzene molecule were refined with identical isotropic atomic displacement parameters. The 40.6%-occupied dichloromethane molecule was refined with geometrical restraints.
Compound 3 crystallizes with two symmetry-independent molecules of the dinuclear dianioninc Ta complex, four dimethylammonium cations, and half a molecule of toluene solvent in the The toluene molecule is disordered over a crystallographic inversion center and was refined with an idealized geometry (Guzei, 2014). The Ph ring at atom C52 is disordered over two positions, with the major component occupied 52 (2)% of the time. The disordered Ph rings were refined with an idealized geometry and atomic displacement parameter restraints.
3. Results and discussion
The three complexes reported herein exemplify the remarkable structural diversity of dinuclear complexes of metals from periods IV, V, and VI with Tz and dimethylamido ligands (Table 2). These complexes possess different charges: the titanium complex is anionic, the tantalum complex dianionic, and the zirconium complex neutral. The charges are balanced by an appropriate number of dimethylammonium cations that form N—H⋯N interactions with Tz ligands residing on different metal atoms. All metal centers bear dimethylamido ligands, but in addition the Zr centers bind to a neutral dimethylamine. Each metal is also ligated by two or three bridging μ-η1(N2):η1(N3) Tz ligands. The Ti, Zr, and Ta centers are further coordinated to terminal η1(N2) Tz ligands; interestingly, the titanium centers bear one such ligand, zirconium zero or two, and tantalum three. Strikingly, one Zr center does not bear terminal Tz ligands and instead features an η2(N1,N2) Tz moiety. The tantalum complex also contains a μ-oxo bridge, apparently due to a serendipitous incorporation of adventitious oxygen into the reaction mixture.
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In the monoanionic dinuclear complex 1, the two six-coordinate Ti centers are separated by 4.2668 (6) Å (Fig. 2). Each Ti atom is ligated by two NMe2 ligands, three μ-η1(N2):η1(N3) Tz ligands, and one terminal η1(N2) Tz moiety. The charge is balanced by a dimethylammonium cation that forms a hydrogen bond to each terminal Tz ligand. The four Ti—NMe2 distances (Table 3) average 1.894 (5) Å and are in excellent agreement with the literature value of 1.91 (2) Å obtained by averaging 84 Ti—NMe2 bonds observed in 44 complexes reported in the CSD. The Ti—N(terminal Tz) bond lengths in 1 are very similar and expectedly longer at an average of 2.152 (2) Å. There is only one Ti complex with a monodentate η1(N2)-Tz ligand reported to the CSD, i.e. tris(3,5-di-tert-butylpyrazolato)(5-phenyltetrazolato)titanium(IV) (Yélamos et al., 2001), and one with a neutral η1(N2)-TzH ligand, [TiCl4(PhCN4H)2] (Hill et al., 2004). The Ti—N(Tz) and Ti—N(TzH) distances in these were determined to be 2.104 Å (low precision room-temperature data set), with an average of 2.272 (7) Å. Predictably, the Ti—N(bridging Tz) bonds in 1 are even longer, and fall into two groups because the composition of the outer coordination sphere differs among the three bridging Tz ligands. Complex 1 may be described as pseudo-C2v-symmetrical, with one mirror plane roughly containing both terminal and one bridging Tz ligands. The Ti—N bond distances to the bridging N8-tetrazolato ligand in the mirror plane are shorter [average 2.1970 (19) Å] than the other four Ti—N bridging distances [average 2.26 (2) Å], and the difference is statistically significant. This disparity can be explained by the relative location of these ligands. Atoms N8 and N9 of the bridging ligand in the mirror plane are trans to tz rings, whereas the ligated N atoms in the other bridging ligands are trans to π-electron-donating NMe2 units. The charge-assisted hydrogen bonds between the [H2NMe2]+ cation and the Tz ligands are asymmetrical, with D⋯A and D—H⋯A parameters of 2.690 (8)/160 and 2.847 (8) Å/154° for one position of the disordered cation, and 2.742 (7)/156 and 2.864 (8) Å/169° for the other (Table 4).
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The dinuclear Zr complex 2 (Fig. 3) crystallizes with two symmetry-independent complexes designated hereafter 2a, with atoms Zr1 and Zr2, and 2b, with atoms Zr1A and Zr2A in the Complexes 2a and 2b are the only neutral ones in this series. They possess identical compositions, but a superposition of the two molecules clearly illustrates their conformational differences (Fig. 4). In the following discussion we will focus on Zr1 complex 2a and provide data for 2b as necessary. The two Zr atoms in 2a are seven-coordinate, but have different coordination environments: Zr1 is ligated by a NMe2, HNMe2, three bridging μ-η1(N2):η1(N3) Tz ligands, and two terminal η1(N2) Tz ligands; Zr2 is ligated similarly, except that the two terminal Tz ligands are replaced by one bidentate η2(N1,N2) Tz fragment. The Zr⋯Zr separations in 2a and 2b are 4.5230 (3) and 4.5492 (3) Å, respectively, the latter being ∼0.27 Å longer than the Ti⋯Ti distance in 1.
The η2(N1,N2) ligation mode of a nonbridging tz ring in Zr complex 2 is particularly exciting because it is the first structural report of a d-block element with this coordination mode. Based on a CSD search, such a coordination has been reported only for metals with atomic radii ≥ 1.75 Å (Slater, 1964), i.e. Ba with 5-(dimethylamino)tz (Kobrsi et al., 2005), Cs with (1-phenyl-5-thione)tz (Hernández-Arganis et al., 2018), K with 5-(pyrrolidin-1-yl)tz, 5-tButz (Kobrsi et al., 2006), Tz (Zheng et al., 2003), and losartanide (Hu et al., 2005), Sm with 1,5-pentamethylene-tetrazole (Evans et al., 1988), and actinides U and Th with 5-Metz (Browne et al., 2016). A bridging μ-η1(N3):η2(N1,N2) tz ring has been observed in dimeric complexes of Dy, Gd, Ho, Y, and Yb, and polydentate η2(N1,N2) tetrazolato ligands have been reported for the alkali metals Na, K, Cs, and Rb. The only example with an η2(N2,N3) tz ligand has been reported for another large-atomic-radius-atom Ba (Kobrsi et al., 2005). The atomic radius of Zr (1.55 Å) is noticeably smaller than the atomic radii of the elements listed above, but larger than those of Ti (1.40 Å) or Ta (1.45 Å), thus a large soft metal center is not a prerequisite for the formation of an η2-tetrazolato complex.
In order to better understand the bidentate coordination mode of the tetrazolato ligand, a series of density functional theory (DFT) minimizations were performed on a model complex Zr(Tz)Cl3 at the B3LYP/SDD level of theory. In these complexes, with largely ionic metal–ligand bonding, the complex with the 2,3-η2 ligand is 0.34 kcal mol−1 more stable than the 1,2-η2 analogue. Similar results were reported for model complexes trichloro[(1,2-η)-5-methyltetrazolato]titanium(IV) and trichloro[(2,3-η)-5-methyltetrazolato]titanium(IV), with the latter being more stable by less than 0.8 kcal mol−1 (Yélamos et al., 2001). This is in slight contrast to the expectation based on the natural atomic charges computed for a free Tz− anion: this analysis indicated that the N atoms in the 1- and 4-positions are more nucleophilic (by −0.21) than the 2- and 3-position N atoms, which means that a pair of adjacent atoms 1 and 2 (or 3 and 4) carries a larger combined negative charge than a combination of atoms 2 and 3, and that should favour the 1,2-η2 binding mode.
Steric considerations may play a decisive role when several ligand arrangements are similar in energy. The different coordination environments of the metal centers in 2 deserve a special scrutiny with the use of G-parameters that are based on ligand solid angles (Guzei & Wendt, 2006). The G-parameter describes ligand steric effects and represents the percentage of the metal coordination sphere shielded by a given ligand. In the model complex Zr(1,2-η2-Tz)Cl3 (Fig. 5), the bidentate ligand shields the metal to the extent of 21.0 (2)%, and in Zr(2,3-η2-Tz)Cl3, the corresponding parameter is 20.2 (2)%. The small difference between these values is not as counterintuitive as it may seem based on the position of the Ph ring, because the metal centers are primarily shielded by the ligated N atoms. The coordination environment of the metals in these model complexes is not crowded because the four ligands shield no more than 62% of the metal; thus, sterics is unlikely to explain the computational results. Either bidentate coordination mode of Tz is viable for zirconium and the rationale for the observed 1,2-η2 coordination may be found in the crystal packing forces.
Steric considerations become more complicated for experimentally observed geometries because the G-parameters may change depending on ligand conformations and orientations relative to the metal center. G-Parameters become smaller with increasing metal–ligand distances. Overall, atom Zr1 is shielded by seven ligands to an extent of 85% and atom Zr2 is shielded similarly up to 84% by six ligands. The G-parameters for the two terminal η1-Tz ligands on atom Zr1 add up to 22%, whereas the sole η2-Tz ligand on Zr2 shields 18% of the zirconium coordination sphere.
We note that the bond distances between the three bridging Tz ligands and Zr1 are slightly longer than those to Zr2; these ligands approach Zr2 closer and shield it by an additional 1% each. Consequently, the overall difference in the Zr1 and Zr2 G-parameters is only 1% (85 versus 84%).
Whereas the Zr—NMe2 distances to each metal center are similar (Table 5), the Zr—NHMe2 bond lengths are statistically significantly different. This distance to the seven-ligand-bearing Zr1 center is longer at 2.4073 (19) Å than to the six-ligand-ligated Zr2 atom at 2.3218 (19) Å. Both distances fall in the 2.308–2.574 Å range observed for Zr—NHMe2 distances computed for 50 such bonds in 37 complexes reported to the CSD. The HNMe2 ligands occupy different positions in the coordination spheres of each metal, as can be readily illustrated by the Zr⋯Zr—NHMe2 angles. The Zr1⋯Zr2—NHMe2 and Zr2⋯Zr1—NHMe2 angles span the range 107.65 (5)–145.45 (5)°. The dimethylamine ligands participate in intramolecular hydrogen-bonding interactions (Table 6). The HNMe2 ligand on the seven-ligand-bearing Zr1 center forms an N—H⋯N hydrogen bond to a terminal Tz ligand, whereas the HNMe2 ligand on the six-ligand-ligated Zr2 atom forms a hydrogen bond to a bridging tz ring.
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The Zr—N(bridging) distances to Zr1 and Zr2 are dissimilar, and the difference is statistically significant. These bond distances to the seven-ligand-bearing Zr1 center [average 2.376 (7) Å] are longer than the respective bonds to Zr2 [average 2.314 (7) Å], a behaviour also observed for the dimethylamine ligands. Bond distances are expected to be longer for metals with higher coordination numbers, but, in this case, the formal
is the same and the two metals differ only in the number of ligands.The Zr1—N(terminal Tz) distances are expectedly longer than Zr2—N(bidentate Tz). The coordination mode of the η2(N1,N2)Tz may be described as `slipped', with the Zr2—N23 distance to the N atom closest to the Ph ring being noticeably longer [2.3027 (19) Å] than the Zr2—N24 bond to the N atom in the second ring position [2.2238 (19) Å]. The difference can be rationalized in terms of the steric requirement of the Ph ring that does not allow a closer approach of N23 to Zr2.
The structure of 3·0.5C7H8 appears to be the first example of a structurally characterized Ta complex bearing a tz ligand. In the structure, there are two symmetry-independent dinuclear Ta complexes (3a and 3b), with an identical composition and very similar geometries about the metal centers (Fig. 6). The complexes differ mainly in the positions and conformations of the Tz ligands (Fig. 7). Each Ta center is seven-coordinated, with the coordination sphere comprised of an NMe2 ligand, two bridging and three η2(N2)-terminal Tz ligands, and a bridging oxo ligand (Table 7). The two bridging Tz ligand rings connect the Ta centers in the same μ-η1(N2):η1(N3) arrangement observed for corresponding ligands in 1 and 2. The Ta⋯Ta separation averages 3.645 (2) Å for the two complexes, and is the shortest metal–metal distance in this series by a large margin, undoubtedly due to the presence of the oxo bridge. The metal–ligand bond distances fall into three well-separated ranges: the Ta—NMe2 and Ta—O bond lengths are similar at ∼1.93 Å, the Ta—N(terminal Tz) are longer at ∼2.21 Å, and Ta—N(bridging Tz) are the longest at ∼2.27 Å. The complex exhibits a very approximate C2v symmetry, with atoms Ta1, O1, and Ta2 defining one of the mirror planes. The dihedral angles between the tz-ring planes of the bridging ligands are 78.53 (10) and 75.43 (10)° in 3a and 3b, respectively, which is substantially smaller than the ideal 120° angle that could be expected between three bridging ligands.
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Two dimethylammonium cations complete the second coordination sphere of each complex in a notable fashion by forming a total of six charge-assisted hydrogen-bonding interactions. One [H2NMe2]+ forms one hydrogen bond to a terminal Tz ligand on one Ta atom, and a bifurcated N—H⋯N(Tz) hydrogen bond with its second acidic proton to two Tz ligands from the other Ta center (Table 8). These three hydrogen-bonding interactions involve three of the six terminal Tz moieties. The other [H2NMe2]+ cation forms similar interactions with the three remaining Tz ligands, but the connectivity of the single and bifurcated hydrogen bonds is reversed relative to the Ta centers. The single N—H⋯N hydrogen bonds average 2.85 (2) Å, with the D—H⋯A angles in the range 149–161°. The bifurcated bonds are appreciably longer, with an average of 2.99 (5) Å, and their suboptimal D—H⋯A angles span the range 121–150°. Whereas there are no Ta–tz complexes and no closely related seven-coordinated Ta complexes with Ta—O—Ta bridges reported to the CSD, there are 164 complexes with a Ta—NMe2 fragment. In these, the Ta—N distances in the four-, five-, six-, seven-, eight-, and nine-coordinate complexes averaged 1.98 (3), 1.98 (3), 2.00 (5), 2.01 (3), 1.970 (15), and 1.990 (6) Å, respectively. The differences among these values are not statistically significant, and the expected trend of metal–ligand distance elongation with the increase in the metal is absent. The Ta—NMe2 distances in 3a and 3b are much shorter at 1.93 Å, and are among the shortest bond lengths of this type reported to the CSD. This is probably a result of the dianionic nature of the complexes.
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4. Conclusions
This work expands the number of structurally characterized complexes of Ti, Zr, and Ta with tetrazolato ligands. All three complexes are dinuclear; the Ti center in 1 is six-coordinate, whereas the Zr and Ta atoms in 2 and 3 are seven-coordinate. The coordination environments of the Ti centers 1 and Ta centers in 3 are similar; however, the two Zr centers in 2 bear a different number of ligands, one of which is a bidentate 1,2-η2-Tz ligand, not previously observed for d-block elements. The starting materials for the chemical reactions leading to the isolation of 1–3 involved dimethylamido ligands that were (a) retained in the products, (b) converted to dimethylamine eliminated from the reaction mixture by gas evolution, (c) converted to dimethylamine and retained as a neutral ligand, and (d) converted to dimethylammonium and retained as a hydrogen-bonded entity bridging Tz ligands. These relatively large metal complexes crystallize with solvent-accessible voids in their lattices that are indeed occupied by ordered and disordered solvent molecules. The of the disordered solvent molecules presented certain challenges but was accomplished by standard techniques.
Supporting information
https://doi.org/10.1107/S2053229624007411/ef3059sup1.cif
contains datablocks 1, 2, 3, global. DOI:Structure factors: contains datablock 1. DOI: https://doi.org/10.1107/S2053229624007411/ef30591sup2.hkl
Structure factors: contains datablock 2. DOI: https://doi.org/10.1107/S2053229624007411/ef30592sup3.hkl
Structure factors: contains datablock 3. DOI: https://doi.org/10.1107/S2053229624007411/ef30593sup4.hkl
(C2H8N)[Ti2(C7H5N4)5(C2H6N)4]·1.45C6H6 | F(000) = 2184 |
Mr = 1043.95 | Dx = 1.179 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 11.6292 (9) Å | Cell parameters from 22219 reflections |
b = 22.6611 (17) Å | θ = 2.2–26.4° |
c = 22.3631 (17) Å | µ = 0.32 mm−1 |
β = 93.857 (1)° | T = 100 K |
V = 5880.0 (8) Å3 | Block, brown |
Z = 4 | 0.4 × 0.3 × 0.2 mm |
Bruker SMART APEX CCD area detector diffractometer | 11558 independent reflections |
Radiation source: sealed tube | 8907 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.042 |
Detector resolution: 8 pixels mm-1 | θmax = 26.0°, θmin = 1.8° |
ω and φ scans | h = −14→14 |
Absorption correction: multi-scan (SADABS; Bruker, 2018) | k = −27→27 |
Tmin = 0.576, Tmax = 0.745 | l = −27→27 |
46383 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.050 | H-atom parameters constrained |
wR(F2) = 0.142 | w = 1/[σ2(Fo2) + (0.0726P)2 + 2.6632P] where P = (Fo2 + 2Fc2)/3 |
S = 1.09 | (Δ/σ)max = 0.001 |
11558 reflections | Δρmax = 0.53 e Å−3 |
826 parameters | Δρmin = −0.41 e Å−3 |
898 restraints |
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 | Occ. (<1) | |
Ti1 | 0.74516 (3) | 0.20237 (2) | 0.62569 (2) | 0.02525 (11) | |
Ti2 | 0.56820 (4) | 0.29739 (2) | 0.75626 (2) | 0.02952 (12) | |
N1 | 0.76100 (19) | 0.02299 (8) | 0.68243 (9) | 0.0363 (5) | |
N2 | 0.73530 (18) | 0.08001 (9) | 0.68754 (9) | 0.0362 (5) | |
N3 | 0.76913 (16) | 0.10915 (8) | 0.64050 (9) | 0.0294 (4) | |
N4 | 0.81803 (16) | 0.07150 (8) | 0.60321 (9) | 0.0299 (4) | |
N5 | 0.89897 (17) | 0.22772 (9) | 0.61966 (9) | 0.0349 (5) | |
N6 | 0.70669 (17) | 0.18977 (8) | 0.54308 (9) | 0.0307 (4) | |
N7 | 0.71383 (17) | 0.33132 (8) | 0.58545 (8) | 0.0298 (4) | |
N8 | 0.68922 (16) | 0.29481 (8) | 0.62947 (8) | 0.0280 (4) | |
N9 | 0.63051 (16) | 0.32360 (8) | 0.66955 (8) | 0.0284 (4) | |
N10 | 0.61479 (17) | 0.37954 (8) | 0.65171 (9) | 0.0327 (4) | |
N11 | 0.50202 (16) | 0.14395 (8) | 0.63901 (9) | 0.0303 (4) | |
N12 | 0.56788 (16) | 0.18867 (8) | 0.65889 (8) | 0.0269 (4) | |
N13 | 0.51682 (16) | 0.21748 (8) | 0.70183 (8) | 0.0279 (4) | |
N14 | 0.41627 (18) | 0.19155 (9) | 0.71021 (10) | 0.0370 (5) | |
N15 | 0.88137 (18) | 0.18841 (9) | 0.75326 (9) | 0.0349 (5) | |
N16 | 0.78387 (17) | 0.21064 (8) | 0.72730 (9) | 0.0305 (4) | |
N17 | 0.72863 (18) | 0.24070 (9) | 0.76779 (9) | 0.0365 (5) | |
N18 | 0.7888 (2) | 0.23883 (10) | 0.82038 (10) | 0.0482 (6) | |
N19 | 0.42108 (19) | 0.33433 (9) | 0.74992 (9) | 0.0382 (5) | |
N20 | 0.6561 (2) | 0.35954 (9) | 0.79243 (10) | 0.0448 (5) | |
N21 | 0.5049 (2) | 0.18095 (9) | 0.89978 (9) | 0.0456 (6) | |
N22 | 0.5435 (3) | 0.19430 (9) | 0.84678 (10) | 0.0521 (7) | |
N23 | 0.52220 (19) | 0.25073 (9) | 0.83493 (9) | 0.0360 (5) | |
N24 | 0.46968 (17) | 0.27568 (8) | 0.88041 (9) | 0.0312 (4) | |
N25 | 0.6039 (10) | 0.0924 (3) | 0.7906 (3) | 0.0421 (19) | 0.543 (15) |
H25C | 0.582194 | 0.130080 | 0.798267 | 0.051* | 0.543 (15) |
H25D | 0.641010 | 0.092679 | 0.756107 | 0.051* | 0.543 (15) |
C44 | 0.6849 (11) | 0.0717 (3) | 0.8404 (4) | 0.069 (3) | 0.543 (15) |
H44A | 0.649715 | 0.077216 | 0.878653 | 0.104* | 0.543 (15) |
H44B | 0.756490 | 0.094517 | 0.840620 | 0.104* | 0.543 (15) |
H44C | 0.701810 | 0.029796 | 0.834852 | 0.104* | 0.543 (15) |
C45 | 0.5001 (11) | 0.0553 (4) | 0.7821 (4) | 0.064 (2) | 0.543 (15) |
H45A | 0.522744 | 0.013678 | 0.780946 | 0.096* | 0.543 (15) |
H45B | 0.457705 | 0.065860 | 0.744228 | 0.096* | 0.543 (15) |
H45C | 0.450783 | 0.061673 | 0.815331 | 0.096* | 0.543 (15) |
N25A | 0.6630 (10) | 0.0979 (4) | 0.7979 (4) | 0.035 (2) | 0.457 (15) |
H25E | 0.644591 | 0.134792 | 0.810156 | 0.042* | 0.457 (15) |
H25F | 0.680836 | 0.100582 | 0.758960 | 0.042* | 0.457 (15) |
C44A | 0.7669 (10) | 0.0776 (3) | 0.8344 (3) | 0.047 (2) | 0.457 (15) |
H44D | 0.758615 | 0.087108 | 0.876658 | 0.071* | 0.457 (15) |
H44E | 0.835248 | 0.097490 | 0.820777 | 0.071* | 0.457 (15) |
H44F | 0.775375 | 0.034842 | 0.829911 | 0.071* | 0.457 (15) |
C45A | 0.5606 (11) | 0.0599 (4) | 0.8007 (5) | 0.047 (3) | 0.457 (15) |
H45D | 0.578049 | 0.020376 | 0.785915 | 0.070* | 0.457 (15) |
H45E | 0.496347 | 0.076824 | 0.775824 | 0.070* | 0.457 (15) |
H45F | 0.539454 | 0.057114 | 0.842308 | 0.070* | 0.457 (15) |
C1 | 0.81178 (19) | 0.01926 (10) | 0.63002 (11) | 0.0289 (5) | |
C2 | 0.8566 (2) | −0.03605 (10) | 0.60636 (12) | 0.0342 (5) | |
C3 | 0.8650 (2) | −0.08629 (10) | 0.64193 (13) | 0.0417 (6) | |
H3 | 0.838645 | −0.085132 | 0.681218 | 0.050* | |
C4 | 0.9111 (2) | −0.13801 (11) | 0.62100 (14) | 0.0462 (7) | |
H4 | 0.916066 | −0.172097 | 0.645763 | 0.055* | |
C5 | 0.9495 (3) | −0.13989 (12) | 0.56437 (15) | 0.0527 (8) | |
H5 | 0.981003 | −0.175331 | 0.549708 | 0.063* | |
C6 | 0.9423 (3) | −0.08998 (13) | 0.52871 (16) | 0.0676 (10) | |
H6 | 0.970093 | −0.091086 | 0.489739 | 0.081* | |
C7 | 0.8947 (3) | −0.03829 (12) | 0.54941 (14) | 0.0541 (8) | |
H7 | 0.888527 | −0.004460 | 0.524314 | 0.065* | |
C8 | 0.9758 (2) | 0.19549 (12) | 0.58311 (14) | 0.0471 (7) | |
H8A | 1.009743 | 0.222692 | 0.555124 | 0.071* | |
H8B | 0.932476 | 0.164744 | 0.560539 | 0.071* | |
H8C | 1.037305 | 0.177238 | 0.608956 | 0.071* | |
C9 | 0.9601 (2) | 0.27473 (13) | 0.65306 (14) | 0.0482 (7) | |
H9A | 1.019299 | 0.257484 | 0.681073 | 0.072* | |
H9B | 0.905505 | 0.297357 | 0.675461 | 0.072* | |
H9C | 0.996715 | 0.300926 | 0.625094 | 0.072* | |
C10 | 0.6296 (2) | 0.14369 (11) | 0.51734 (11) | 0.0366 (6) | |
H10A | 0.572147 | 0.161536 | 0.488801 | 0.055* | |
H10B | 0.590555 | 0.124243 | 0.549459 | 0.055* | |
H10C | 0.674742 | 0.114519 | 0.496582 | 0.055* | |
C11 | 0.7545 (2) | 0.22302 (12) | 0.49464 (12) | 0.0418 (6) | |
H11A | 0.794190 | 0.195942 | 0.468745 | 0.063* | |
H11B | 0.809432 | 0.252337 | 0.511619 | 0.063* | |
H11C | 0.692131 | 0.243089 | 0.471058 | 0.063* | |
C12 | 0.6664 (2) | 0.38283 (9) | 0.60019 (10) | 0.0290 (5) | |
C13 | 0.6743 (4) | 0.43560 (18) | 0.56075 (18) | 0.0289 (16) | 0.606 (13) |
C14 | 0.7432 (6) | 0.43690 (13) | 0.51233 (19) | 0.0395 (15) | 0.606 (13) |
H14 | 0.785660 | 0.402854 | 0.502425 | 0.047* | 0.606 (13) |
C15 | 0.7500 (8) | 0.48802 (15) | 0.47840 (17) | 0.0445 (17) | 0.606 (13) |
H15 | 0.797129 | 0.488910 | 0.445302 | 0.053* | 0.606 (13) |
C16 | 0.6880 (6) | 0.53784 (15) | 0.4929 (2) | 0.0502 (19) | 0.606 (13) |
H16 | 0.692614 | 0.572773 | 0.469693 | 0.060* | 0.606 (13) |
C17 | 0.6191 (4) | 0.53653 (19) | 0.5413 (3) | 0.0513 (19) | 0.606 (13) |
H17 | 0.576630 | 0.570580 | 0.551208 | 0.062* | 0.606 (13) |
C18 | 0.6122 (4) | 0.4854 (2) | 0.5752 (3) | 0.0417 (17) | 0.606 (13) |
H18 | 0.565160 | 0.484524 | 0.608332 | 0.050* | 0.606 (13) |
C13A | 0.6623 (6) | 0.4392 (2) | 0.5691 (3) | 0.032 (3) | 0.394 (13) |
C14A | 0.6798 (10) | 0.43762 (18) | 0.5082 (3) | 0.039 (2) | 0.394 (13) |
H14A | 0.695518 | 0.401156 | 0.489430 | 0.047* | 0.394 (13) |
C15A | 0.6744 (12) | 0.4894 (2) | 0.4748 (2) | 0.044 (3) | 0.394 (13) |
H15A | 0.686352 | 0.488334 | 0.433232 | 0.053* | 0.394 (13) |
C16A | 0.6515 (8) | 0.54275 (19) | 0.5023 (3) | 0.043 (2) | 0.394 (13) |
H16A | 0.647732 | 0.578139 | 0.479484 | 0.051* | 0.394 (13) |
C17A | 0.6340 (8) | 0.5443 (2) | 0.5632 (4) | 0.049 (3) | 0.394 (13) |
H17A | 0.618279 | 0.580766 | 0.581934 | 0.059* | 0.394 (13) |
C18A | 0.6394 (9) | 0.4925 (3) | 0.5965 (3) | 0.036 (2) | 0.394 (13) |
H18A | 0.627446 | 0.493589 | 0.638133 | 0.043* | 0.394 (13) |
C19 | 0.4092 (2) | 0.14691 (10) | 0.67089 (11) | 0.0342 (5) | |
C20 | 0.3063 (9) | 0.1090 (6) | 0.6666 (7) | 0.043 (3) | 0.434 (3) |
C21 | 0.3064 (7) | 0.0584 (6) | 0.6315 (6) | 0.045 (3) | 0.434 (3) |
H21 | 0.372689 | 0.048389 | 0.611001 | 0.054* | 0.434 (3) |
C22 | 0.2094 (9) | 0.0224 (4) | 0.6262 (5) | 0.055 (3) | 0.434 (3) |
H22 | 0.209441 | −0.012166 | 0.602207 | 0.066* | 0.434 (3) |
C23 | 0.1124 (7) | 0.0370 (4) | 0.6562 (5) | 0.059 (3) | 0.434 (3) |
H23 | 0.046119 | 0.012439 | 0.652589 | 0.071* | 0.434 (3) |
C24 | 0.1124 (9) | 0.0876 (5) | 0.6913 (6) | 0.071 (3) | 0.434 (3) |
H24 | 0.046044 | 0.097598 | 0.711765 | 0.085* | 0.434 (3) |
C25 | 0.2093 (12) | 0.1236 (5) | 0.6965 (8) | 0.063 (3) | 0.434 (3) |
H25 | 0.209292 | 0.158153 | 0.720559 | 0.076* | 0.434 (3) |
C20A | 0.3103 (11) | 0.1074 (7) | 0.6553 (7) | 0.038 (3) | 0.356 (3) |
C21A | 0.3177 (8) | 0.0635 (7) | 0.6123 (6) | 0.039 (3) | 0.356 (3) |
H21A | 0.383866 | 0.060955 | 0.589799 | 0.047* | 0.356 (3) |
C22A | 0.2282 (10) | 0.0233 (5) | 0.6024 (5) | 0.051 (3) | 0.356 (3) |
H22A | 0.233231 | −0.006753 | 0.572992 | 0.062* | 0.356 (3) |
C23A | 0.1313 (8) | 0.0269 (5) | 0.6354 (5) | 0.061 (4) | 0.356 (3) |
H23A | 0.070165 | −0.000550 | 0.628535 | 0.073* | 0.356 (3) |
C24A | 0.1239 (9) | 0.0708 (6) | 0.6783 (6) | 0.067 (3) | 0.356 (3) |
H24A | 0.057732 | 0.073360 | 0.700886 | 0.080* | 0.356 (3) |
C25A | 0.2134 (12) | 0.1111 (6) | 0.6883 (7) | 0.052 (3) | 0.356 (3) |
H25A | 0.208367 | 0.141068 | 0.717695 | 0.063* | 0.356 (3) |
C20B | 0.3157 (11) | 0.1033 (7) | 0.6750 (8) | 0.039 (4) | 0.210 (3) |
C21B | 0.2851 (15) | 0.0673 (9) | 0.6261 (8) | 0.045 (4) | 0.210 (3) |
H21B | 0.329554 | 0.067873 | 0.591969 | 0.053* | 0.210 (3) |
C22B | 0.1895 (15) | 0.0307 (8) | 0.6271 (8) | 0.054 (4) | 0.210 (3) |
H22B | 0.168551 | 0.006116 | 0.593719 | 0.065* | 0.210 (3) |
C23B | 0.1245 (11) | 0.0299 (7) | 0.6771 (8) | 0.074 (5) | 0.210 (3) |
H23B | 0.059106 | 0.004819 | 0.677768 | 0.089* | 0.210 (3) |
C24B | 0.1551 (11) | 0.0658 (7) | 0.7259 (7) | 0.083 (5) | 0.210 (3) |
H24B | 0.110663 | 0.065278 | 0.760069 | 0.099* | 0.210 (3) |
C25B | 0.2507 (11) | 0.1025 (6) | 0.7249 (7) | 0.067 (4) | 0.210 (3) |
H25B | 0.271665 | 0.127035 | 0.758321 | 0.080* | 0.210 (3) |
C26 | 0.8816 (2) | 0.20654 (11) | 0.81012 (11) | 0.0399 (6) | |
C27 | 0.9669 (6) | 0.1895 (3) | 0.8593 (2) | 0.0351 (15) | 0.77 (3) |
C28 | 1.0814 (5) | 0.1834 (3) | 0.8460 (3) | 0.0444 (13) | 0.77 (3) |
H28 | 1.102169 | 0.187630 | 0.805888 | 0.053* | 0.77 (3) |
C29 | 1.1654 (5) | 0.1711 (3) | 0.8915 (4) | 0.0532 (16) | 0.77 (3) |
H29 | 1.243668 | 0.166952 | 0.882391 | 0.064* | 0.77 (3) |
C30 | 1.1350 (6) | 0.1649 (2) | 0.9502 (3) | 0.0491 (16) | 0.77 (3) |
H30 | 1.192496 | 0.156546 | 0.981262 | 0.059* | 0.77 (3) |
C31 | 1.0206 (7) | 0.1710 (4) | 0.9635 (2) | 0.0515 (17) | 0.77 (3) |
H31 | 0.999824 | 0.166818 | 1.003630 | 0.062* | 0.77 (3) |
C32 | 0.9365 (7) | 0.1833 (4) | 0.9180 (2) | 0.0440 (17) | 0.77 (3) |
H32 | 0.858323 | 0.187496 | 0.927128 | 0.053* | 0.77 (3) |
C27A | 0.9879 (11) | 0.1984 (9) | 0.8493 (7) | 0.025 (3) | 0.23 (3) |
C28A | 1.0937 (12) | 0.1801 (11) | 0.8305 (9) | 0.047 (4) | 0.23 (3) |
H28A | 1.106165 | 0.178782 | 0.788982 | 0.056* | 0.23 (3) |
C29A | 1.1814 (11) | 0.1636 (10) | 0.8725 (12) | 0.051 (4) | 0.23 (3) |
H29A | 1.253693 | 0.151088 | 0.859734 | 0.061* | 0.23 (3) |
C30A | 1.1632 (16) | 0.1655 (7) | 0.9333 (11) | 0.044 (4) | 0.23 (3) |
H30A | 1.223047 | 0.154212 | 0.962035 | 0.053* | 0.23 (3) |
C31A | 1.057 (2) | 0.1838 (7) | 0.9521 (8) | 0.043 (4) | 0.23 (3) |
H31A | 1.044871 | 0.185031 | 0.993584 | 0.051* | 0.23 (3) |
C32A | 0.9697 (17) | 0.2002 (7) | 0.9100 (7) | 0.032 (3) | 0.23 (3) |
H32A | 0.897341 | 0.212726 | 0.922832 | 0.039* | 0.23 (3) |
C33 | 0.3098 (2) | 0.30692 (12) | 0.75896 (13) | 0.0452 (7) | |
H33A | 0.277215 | 0.324416 | 0.794146 | 0.068* | |
H33B | 0.320483 | 0.264426 | 0.765300 | 0.068* | |
H33C | 0.257233 | 0.313542 | 0.723503 | 0.068* | |
C34 | 0.4053 (3) | 0.39726 (12) | 0.73812 (15) | 0.0553 (8) | |
H34A | 0.368944 | 0.415700 | 0.771719 | 0.083* | |
H34B | 0.355879 | 0.402649 | 0.701261 | 0.083* | |
H34C | 0.480370 | 0.415695 | 0.733442 | 0.083* | |
C35 | 0.6108 (3) | 0.39493 (13) | 0.84034 (13) | 0.0600 (9) | |
H35A | 0.662632 | 0.391692 | 0.876604 | 0.090* | |
H35B | 0.534132 | 0.380466 | 0.848729 | 0.090* | |
H35C | 0.605400 | 0.436319 | 0.827759 | 0.090* | |
C36 | 0.7728 (3) | 0.37658 (14) | 0.78161 (16) | 0.0591 (8) | |
H36A | 0.774019 | 0.418186 | 0.769707 | 0.089* | |
H36B | 0.800774 | 0.352126 | 0.749494 | 0.089* | |
H36C | 0.822549 | 0.370973 | 0.818289 | 0.089* | |
C37 | 0.4609 (2) | 0.23168 (10) | 0.91961 (10) | 0.0309 (5) | |
C38 | 0.40735 (19) | 0.23783 (10) | 0.97704 (10) | 0.0295 (5) | |
C39 | 0.4304 (2) | 0.19653 (11) | 1.02244 (11) | 0.0340 (5) | |
H39 | 0.483056 | 0.165231 | 1.016964 | 0.041* | |
C40 | 0.3760 (2) | 0.20130 (12) | 1.07596 (11) | 0.0373 (6) | |
H40 | 0.391651 | 0.173256 | 1.107022 | 0.045* | |
C41 | 0.2993 (2) | 0.24693 (12) | 1.08378 (12) | 0.0406 (6) | |
H41 | 0.260817 | 0.249598 | 1.119831 | 0.049* | |
C42 | 0.2786 (2) | 0.28863 (11) | 1.03920 (12) | 0.0404 (6) | |
H42 | 0.227303 | 0.320416 | 1.045154 | 0.048* | |
C43 | 0.3320 (2) | 0.28430 (10) | 0.98602 (11) | 0.0339 (5) | |
H43 | 0.317407 | 0.313053 | 0.955546 | 0.041* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ti1 | 0.0254 (2) | 0.0215 (2) | 0.0296 (2) | 0.00267 (16) | 0.00727 (16) | −0.00238 (16) |
Ti2 | 0.0371 (2) | 0.0234 (2) | 0.0287 (2) | 0.00878 (17) | 0.00751 (18) | −0.00126 (16) |
N1 | 0.0452 (12) | 0.0255 (10) | 0.0395 (11) | 0.0056 (9) | 0.0114 (10) | −0.0026 (8) |
N2 | 0.0449 (13) | 0.0267 (10) | 0.0380 (11) | 0.0080 (9) | 0.0111 (9) | −0.0013 (9) |
N3 | 0.0306 (10) | 0.0238 (9) | 0.0343 (11) | 0.0031 (8) | 0.0065 (8) | −0.0029 (8) |
N4 | 0.0278 (10) | 0.0234 (9) | 0.0393 (11) | 0.0027 (8) | 0.0086 (8) | −0.0031 (8) |
N5 | 0.0279 (10) | 0.0323 (11) | 0.0452 (12) | −0.0003 (8) | 0.0082 (9) | −0.0038 (9) |
N6 | 0.0316 (11) | 0.0298 (10) | 0.0317 (10) | 0.0048 (8) | 0.0093 (8) | −0.0001 (8) |
N7 | 0.0331 (11) | 0.0247 (10) | 0.0322 (10) | 0.0001 (8) | 0.0064 (8) | 0.0032 (8) |
N8 | 0.0283 (10) | 0.0238 (9) | 0.0328 (10) | 0.0033 (8) | 0.0080 (8) | −0.0007 (8) |
N9 | 0.0293 (10) | 0.0232 (9) | 0.0334 (10) | 0.0027 (8) | 0.0074 (8) | −0.0005 (8) |
N10 | 0.0329 (11) | 0.0216 (9) | 0.0445 (12) | 0.0035 (8) | 0.0087 (9) | 0.0005 (8) |
N11 | 0.0298 (10) | 0.0253 (10) | 0.0363 (11) | −0.0003 (8) | 0.0055 (8) | −0.0019 (8) |
N12 | 0.0285 (10) | 0.0236 (9) | 0.0294 (10) | 0.0017 (7) | 0.0069 (8) | −0.0003 (7) |
N13 | 0.0307 (10) | 0.0269 (9) | 0.0272 (10) | 0.0042 (8) | 0.0099 (8) | 0.0024 (8) |
N14 | 0.0382 (12) | 0.0322 (11) | 0.0427 (12) | 0.0024 (9) | 0.0170 (9) | 0.0045 (9) |
N15 | 0.0354 (11) | 0.0307 (10) | 0.0377 (11) | 0.0087 (9) | −0.0047 (9) | −0.0048 (9) |
N16 | 0.0310 (10) | 0.0254 (10) | 0.0350 (11) | 0.0066 (8) | 0.0011 (8) | −0.0034 (8) |
N17 | 0.0414 (12) | 0.0339 (11) | 0.0334 (11) | 0.0128 (9) | −0.0040 (9) | −0.0084 (9) |
N18 | 0.0565 (15) | 0.0464 (13) | 0.0396 (12) | 0.0242 (11) | −0.0136 (11) | −0.0179 (10) |
N19 | 0.0464 (13) | 0.0329 (11) | 0.0367 (11) | 0.0171 (9) | 0.0132 (10) | 0.0027 (9) |
N20 | 0.0616 (15) | 0.0307 (11) | 0.0413 (12) | 0.0049 (10) | −0.0015 (11) | −0.0069 (9) |
N21 | 0.0788 (17) | 0.0303 (11) | 0.0289 (11) | 0.0099 (11) | 0.0141 (11) | 0.0006 (9) |
N22 | 0.100 (2) | 0.0281 (11) | 0.0300 (11) | 0.0193 (12) | 0.0181 (12) | 0.0036 (9) |
N23 | 0.0528 (13) | 0.0271 (10) | 0.0290 (10) | 0.0103 (9) | 0.0088 (9) | −0.0022 (8) |
N24 | 0.0345 (11) | 0.0274 (10) | 0.0324 (10) | 0.0037 (8) | 0.0073 (8) | −0.0039 (8) |
N25 | 0.069 (6) | 0.028 (3) | 0.031 (3) | 0.006 (4) | 0.015 (4) | 0.000 (2) |
C44 | 0.086 (9) | 0.044 (3) | 0.076 (5) | 0.010 (4) | −0.010 (4) | 0.009 (3) |
C45 | 0.090 (7) | 0.047 (4) | 0.054 (5) | −0.006 (4) | −0.003 (4) | 0.013 (3) |
N25A | 0.054 (5) | 0.019 (3) | 0.034 (3) | 0.004 (4) | 0.014 (4) | −0.003 (2) |
C44A | 0.054 (6) | 0.037 (3) | 0.051 (4) | 0.005 (3) | 0.007 (3) | 0.004 (3) |
C45A | 0.064 (7) | 0.034 (4) | 0.044 (5) | −0.001 (5) | 0.020 (5) | −0.004 (4) |
C1 | 0.0231 (11) | 0.0243 (11) | 0.0401 (13) | 0.0002 (9) | 0.0075 (10) | −0.0033 (9) |
C2 | 0.0305 (13) | 0.0231 (11) | 0.0504 (15) | −0.0002 (9) | 0.0122 (11) | −0.0038 (10) |
C3 | 0.0414 (15) | 0.0259 (12) | 0.0605 (17) | 0.0023 (11) | 0.0235 (13) | 0.0034 (12) |
C4 | 0.0455 (16) | 0.0229 (12) | 0.073 (2) | 0.0034 (11) | 0.0225 (14) | 0.0068 (12) |
C5 | 0.0575 (18) | 0.0273 (13) | 0.077 (2) | 0.0080 (12) | 0.0314 (16) | −0.0080 (13) |
C6 | 0.103 (3) | 0.0346 (15) | 0.071 (2) | 0.0136 (17) | 0.047 (2) | −0.0046 (15) |
C7 | 0.083 (2) | 0.0271 (13) | 0.0564 (18) | 0.0120 (14) | 0.0319 (16) | 0.0005 (12) |
C8 | 0.0315 (14) | 0.0386 (15) | 0.073 (2) | 0.0040 (11) | 0.0162 (13) | −0.0062 (13) |
C9 | 0.0368 (15) | 0.0445 (16) | 0.0636 (19) | −0.0095 (12) | 0.0047 (13) | −0.0083 (14) |
C10 | 0.0373 (14) | 0.0418 (14) | 0.0310 (13) | 0.0032 (11) | 0.0033 (10) | −0.0040 (11) |
C11 | 0.0464 (16) | 0.0431 (14) | 0.0370 (14) | 0.0054 (12) | 0.0122 (12) | 0.0037 (11) |
C12 | 0.0296 (12) | 0.0234 (11) | 0.0343 (12) | −0.0011 (9) | 0.0030 (10) | −0.0010 (9) |
C13 | 0.041 (4) | 0.019 (3) | 0.026 (3) | −0.003 (3) | −0.001 (2) | −0.003 (2) |
C14 | 0.049 (4) | 0.035 (2) | 0.035 (2) | −0.001 (2) | 0.011 (3) | −0.0024 (18) |
C15 | 0.063 (5) | 0.036 (2) | 0.037 (2) | −0.010 (2) | 0.016 (3) | 0.0005 (18) |
C16 | 0.078 (5) | 0.032 (3) | 0.041 (3) | −0.005 (3) | 0.002 (3) | 0.007 (2) |
C17 | 0.074 (4) | 0.025 (3) | 0.056 (5) | 0.010 (3) | 0.012 (4) | 0.003 (3) |
C18 | 0.055 (4) | 0.032 (3) | 0.039 (3) | 0.007 (3) | 0.011 (3) | −0.001 (2) |
C13A | 0.023 (5) | 0.033 (5) | 0.041 (5) | −0.002 (4) | 0.011 (4) | 0.004 (4) |
C14A | 0.057 (7) | 0.023 (3) | 0.037 (4) | 0.006 (3) | 0.002 (4) | −0.003 (2) |
C15A | 0.059 (8) | 0.035 (4) | 0.038 (4) | 0.001 (4) | 0.003 (4) | 0.004 (3) |
C16A | 0.050 (6) | 0.018 (3) | 0.059 (6) | 0.001 (3) | 0.002 (4) | 0.014 (3) |
C17A | 0.063 (6) | 0.023 (4) | 0.065 (6) | −0.001 (4) | 0.024 (5) | 0.001 (3) |
C18A | 0.042 (5) | 0.024 (3) | 0.044 (5) | −0.001 (3) | 0.014 (4) | −0.002 (3) |
C19 | 0.0326 (13) | 0.0268 (12) | 0.0445 (14) | 0.0014 (10) | 0.0122 (11) | 0.0038 (10) |
C20 | 0.039 (6) | 0.037 (6) | 0.055 (7) | −0.008 (5) | 0.009 (5) | 0.009 (5) |
C21 | 0.026 (5) | 0.040 (5) | 0.069 (7) | 0.000 (4) | 0.000 (4) | 0.008 (5) |
C22 | 0.034 (5) | 0.039 (5) | 0.091 (8) | −0.006 (4) | 0.005 (5) | 0.005 (5) |
C23 | 0.033 (4) | 0.050 (5) | 0.096 (9) | −0.005 (4) | 0.010 (5) | 0.015 (5) |
C24 | 0.044 (5) | 0.057 (6) | 0.116 (9) | −0.003 (4) | 0.032 (5) | 0.010 (5) |
C25 | 0.045 (5) | 0.048 (5) | 0.101 (8) | −0.008 (4) | 0.036 (5) | 0.001 (5) |
C20A | 0.033 (6) | 0.035 (6) | 0.046 (7) | 0.001 (5) | 0.008 (4) | 0.014 (4) |
C21A | 0.024 (5) | 0.033 (5) | 0.059 (7) | −0.010 (4) | −0.001 (4) | 0.011 (5) |
C22A | 0.027 (5) | 0.050 (5) | 0.076 (8) | −0.008 (4) | −0.001 (5) | 0.012 (5) |
C23A | 0.032 (6) | 0.060 (7) | 0.092 (8) | −0.018 (5) | 0.014 (6) | 0.018 (5) |
C24A | 0.034 (5) | 0.074 (8) | 0.094 (7) | −0.011 (6) | 0.021 (5) | 0.007 (7) |
C25A | 0.040 (6) | 0.053 (6) | 0.066 (7) | −0.006 (5) | 0.014 (5) | 0.009 (5) |
C20B | 0.022 (7) | 0.026 (7) | 0.068 (9) | 0.000 (6) | 0.006 (6) | 0.011 (6) |
C21B | 0.021 (7) | 0.037 (8) | 0.076 (9) | 0.005 (6) | 0.007 (7) | 0.004 (8) |
C22B | 0.030 (8) | 0.035 (7) | 0.095 (9) | −0.008 (6) | −0.007 (7) | 0.010 (7) |
C23B | 0.044 (9) | 0.075 (10) | 0.104 (11) | −0.020 (8) | 0.006 (7) | 0.012 (9) |
C24B | 0.056 (8) | 0.093 (10) | 0.102 (10) | −0.026 (7) | 0.027 (8) | 0.008 (8) |
C25B | 0.045 (8) | 0.072 (9) | 0.086 (9) | −0.018 (7) | 0.028 (7) | −0.003 (7) |
C26 | 0.0448 (15) | 0.0326 (13) | 0.0406 (14) | 0.0104 (11) | −0.0092 (12) | −0.0095 (11) |
C27 | 0.040 (2) | 0.025 (3) | 0.039 (3) | 0.003 (2) | −0.008 (2) | −0.008 (2) |
C28 | 0.040 (3) | 0.054 (3) | 0.038 (2) | −0.005 (2) | −0.006 (2) | −0.006 (2) |
C29 | 0.036 (2) | 0.072 (3) | 0.051 (4) | −0.002 (2) | −0.005 (2) | −0.017 (3) |
C30 | 0.048 (3) | 0.049 (3) | 0.048 (3) | 0.003 (2) | −0.017 (3) | −0.005 (2) |
C31 | 0.055 (3) | 0.060 (3) | 0.038 (2) | 0.002 (3) | −0.005 (2) | −0.010 (2) |
C32 | 0.043 (3) | 0.046 (4) | 0.042 (2) | 0.006 (3) | −0.006 (2) | −0.012 (2) |
C27A | 0.032 (6) | 0.013 (6) | 0.031 (6) | −0.004 (5) | −0.001 (5) | 0.000 (5) |
C28A | 0.025 (6) | 0.065 (10) | 0.049 (7) | 0.002 (6) | −0.003 (5) | −0.005 (8) |
C29A | 0.038 (7) | 0.059 (9) | 0.054 (9) | 0.003 (6) | −0.012 (6) | −0.019 (8) |
C30A | 0.041 (7) | 0.042 (7) | 0.046 (8) | −0.006 (6) | −0.018 (7) | −0.014 (7) |
C31A | 0.050 (8) | 0.042 (7) | 0.034 (6) | −0.008 (7) | −0.010 (6) | −0.005 (5) |
C32A | 0.034 (6) | 0.024 (6) | 0.040 (6) | −0.010 (5) | 0.005 (5) | −0.004 (5) |
C33 | 0.0415 (15) | 0.0443 (15) | 0.0508 (16) | 0.0159 (12) | 0.0103 (12) | −0.0038 (12) |
C34 | 0.0580 (19) | 0.0404 (15) | 0.071 (2) | 0.0264 (14) | 0.0309 (16) | 0.0139 (14) |
C35 | 0.106 (3) | 0.0385 (16) | 0.0374 (15) | −0.0158 (16) | 0.0174 (16) | −0.0089 (12) |
C36 | 0.0516 (19) | 0.0499 (18) | 0.074 (2) | 0.0017 (14) | −0.0085 (16) | −0.0216 (16) |
C37 | 0.0333 (13) | 0.0282 (12) | 0.0312 (12) | 0.0027 (10) | 0.0019 (10) | −0.0025 (10) |
C38 | 0.0266 (12) | 0.0309 (12) | 0.0312 (12) | −0.0049 (9) | 0.0026 (9) | −0.0061 (9) |
C39 | 0.0302 (12) | 0.0403 (14) | 0.0316 (12) | 0.0019 (10) | 0.0018 (10) | −0.0020 (10) |
C40 | 0.0363 (14) | 0.0461 (15) | 0.0292 (12) | −0.0108 (11) | 0.0004 (10) | 0.0002 (11) |
C41 | 0.0358 (14) | 0.0490 (15) | 0.0386 (14) | −0.0154 (12) | 0.0149 (11) | −0.0118 (12) |
C42 | 0.0333 (14) | 0.0359 (14) | 0.0536 (16) | −0.0055 (11) | 0.0152 (12) | −0.0069 (12) |
C43 | 0.0317 (13) | 0.0306 (12) | 0.0398 (14) | −0.0046 (10) | 0.0057 (10) | 0.0000 (10) |
Ti1—N3 | 2.1534 (19) | C17—H17 | 0.9500 |
Ti1—N5 | 1.892 (2) | C17—C18 | 1.3900 |
Ti1—N6 | 1.893 (2) | C18—H18 | 0.9500 |
Ti1—N8 | 2.1967 (18) | C13A—C14A | 1.3900 |
Ti1—N12 | 2.2592 (19) | C13A—C18A | 1.3900 |
Ti1—N16 | 2.294 (2) | C14A—H14A | 0.9500 |
Ti2—N9 | 2.1970 (19) | C14A—C15A | 1.3900 |
Ti2—N13 | 2.2404 (19) | C15A—H15A | 0.9500 |
Ti2—N17 | 2.266 (2) | C15A—C16A | 1.3900 |
Ti2—N19 | 1.901 (2) | C16A—H16A | 0.9500 |
Ti2—N20 | 1.890 (2) | C16A—C17A | 1.3900 |
Ti2—N23 | 2.151 (2) | C17A—H17A | 0.9500 |
N1—N2 | 1.333 (3) | C17A—C18A | 1.3900 |
N1—C1 | 1.350 (3) | C18A—H18A | 0.9500 |
N2—N3 | 1.324 (3) | C19—C20 | 1.471 (5) |
N3—N4 | 1.346 (3) | C19—C20A | 1.481 (6) |
N4—C1 | 1.331 (3) | C19—C20B | 1.477 (7) |
N5—C8 | 1.449 (3) | C20—C21 | 1.3900 |
N5—C9 | 1.459 (3) | C20—C25 | 1.3900 |
N6—C10 | 1.468 (3) | C21—H21 | 0.9500 |
N6—C11 | 1.460 (3) | C21—C22 | 1.3900 |
N7—N8 | 1.332 (3) | C22—H22 | 0.9500 |
N7—C12 | 1.342 (3) | C22—C23 | 1.3900 |
N8—N9 | 1.333 (2) | C23—H23 | 0.9500 |
N9—N10 | 1.338 (3) | C23—C24 | 1.3900 |
N10—C12 | 1.337 (3) | C24—H24 | 0.9500 |
N11—N12 | 1.329 (3) | C24—C25 | 1.3900 |
N11—C19 | 1.335 (3) | C25—H25 | 0.9500 |
N12—N13 | 1.333 (2) | C20A—C21A | 1.3900 |
N13—N14 | 1.333 (3) | C20A—C25A | 1.3900 |
N14—C19 | 1.339 (3) | C21A—H21A | 0.9500 |
N15—N16 | 1.337 (3) | C21A—C22A | 1.3900 |
N15—C26 | 1.336 (3) | C22A—H22A | 0.9500 |
N16—N17 | 1.332 (3) | C22A—C23A | 1.3900 |
N17—N18 | 1.328 (3) | C23A—H23A | 0.9500 |
N18—C26 | 1.337 (3) | C23A—C24A | 1.3900 |
N19—C33 | 1.461 (4) | C24A—H24A | 0.9500 |
N19—C34 | 1.460 (3) | C24A—C25A | 1.3900 |
N20—C35 | 1.464 (3) | C25A—H25A | 0.9500 |
N20—C36 | 1.447 (4) | C20B—C21B | 1.3900 |
N21—N22 | 1.330 (3) | C20B—C25B | 1.3900 |
N21—C37 | 1.345 (3) | C21B—H21B | 0.9500 |
N22—N23 | 1.326 (3) | C21B—C22B | 1.3900 |
N23—N24 | 1.346 (3) | C22B—H22B | 0.9500 |
N24—C37 | 1.336 (3) | C22B—C23B | 1.3900 |
N25—H25C | 0.9100 | C23B—H23B | 0.9500 |
N25—H25D | 0.9100 | C23B—C24B | 1.3900 |
N25—C44 | 1.485 (10) | C24B—H24B | 0.9500 |
N25—C45 | 1.472 (10) | C24B—C25B | 1.3900 |
C44—H44A | 0.9800 | C25B—H25B | 0.9500 |
C44—H44B | 0.9800 | C26—C27 | 1.482 (4) |
C44—H44C | 0.9800 | C26—C27A | 1.477 (7) |
C45—H45A | 0.9800 | C27—C28 | 1.3900 |
C45—H45B | 0.9800 | C27—C32 | 1.3900 |
C45—H45C | 0.9800 | C28—H28 | 0.9500 |
N25A—H25E | 0.9100 | C28—C29 | 1.3900 |
N25A—H25F | 0.9100 | C29—H29 | 0.9500 |
N25A—C44A | 1.486 (10) | C29—C30 | 1.3900 |
N25A—C45A | 1.474 (11) | C30—H30 | 0.9500 |
C44A—H44D | 0.9800 | C30—C31 | 1.3900 |
C44A—H44E | 0.9800 | C31—H31 | 0.9500 |
C44A—H44F | 0.9800 | C31—C32 | 1.3900 |
C45A—H45D | 0.9800 | C32—H32 | 0.9500 |
C45A—H45E | 0.9800 | C27A—C28A | 1.3900 |
C45A—H45F | 0.9800 | C27A—C32A | 1.3900 |
C1—C2 | 1.470 (3) | C28A—H28A | 0.9500 |
C2—C3 | 1.389 (3) | C28A—C29A | 1.3900 |
C2—C7 | 1.377 (4) | C29A—H29A | 0.9500 |
C3—H3 | 0.9500 | C29A—C30A | 1.3900 |
C3—C4 | 1.383 (3) | C30A—H30A | 0.9500 |
C4—H4 | 0.9500 | C30A—C31A | 1.3900 |
C4—C5 | 1.372 (4) | C31A—H31A | 0.9500 |
C5—H5 | 0.9500 | C31A—C32A | 1.3900 |
C5—C6 | 1.383 (4) | C32A—H32A | 0.9500 |
C6—H6 | 0.9500 | C33—H33A | 0.9800 |
C6—C7 | 1.388 (4) | C33—H33B | 0.9800 |
C7—H7 | 0.9500 | C33—H33C | 0.9800 |
C8—H8A | 0.9800 | C34—H34A | 0.9800 |
C8—H8B | 0.9800 | C34—H34B | 0.9800 |
C8—H8C | 0.9800 | C34—H34C | 0.9800 |
C9—H9A | 0.9800 | C35—H35A | 0.9800 |
C9—H9B | 0.9800 | C35—H35B | 0.9800 |
C9—H9C | 0.9800 | C35—H35C | 0.9800 |
C10—H10A | 0.9800 | C36—H36A | 0.9800 |
C10—H10B | 0.9800 | C36—H36B | 0.9800 |
C10—H10C | 0.9800 | C36—H36C | 0.9800 |
C11—H11A | 0.9800 | C37—C38 | 1.471 (3) |
C11—H11B | 0.9800 | C38—C39 | 1.394 (3) |
C11—H11C | 0.9800 | C38—C43 | 1.393 (3) |
C12—C13 | 1.492 (3) | C39—H39 | 0.9500 |
C12—C13A | 1.453 (5) | C39—C40 | 1.395 (3) |
C13—C14 | 1.3900 | C40—H40 | 0.9500 |
C13—C18 | 1.3900 | C40—C41 | 1.385 (4) |
C14—H14 | 0.9500 | C41—H41 | 0.9500 |
C14—C15 | 1.3900 | C41—C42 | 1.383 (4) |
C15—H15 | 0.9500 | C42—H42 | 0.9500 |
C15—C16 | 1.3900 | C42—C43 | 1.382 (3) |
C16—H16 | 0.9500 | C43—H43 | 0.9500 |
C16—C17 | 1.3900 | ||
N3—Ti1—N8 | 164.82 (7) | C15—C16—C17 | 120.0 |
N3—Ti1—N12 | 85.77 (7) | C17—C16—H16 | 120.0 |
N3—Ti1—N16 | 85.01 (7) | C16—C17—H17 | 120.0 |
N5—Ti1—N3 | 101.28 (8) | C16—C17—C18 | 120.0 |
N5—Ti1—N6 | 97.98 (9) | C18—C17—H17 | 120.0 |
N5—Ti1—N8 | 89.83 (8) | C13—C18—H18 | 120.0 |
N5—Ti1—N12 | 162.38 (8) | C17—C18—C13 | 120.0 |
N5—Ti1—N16 | 85.55 (8) | C17—C18—H18 | 120.0 |
N6—Ti1—N3 | 91.25 (8) | C14A—C13A—C12 | 116.4 (4) |
N6—Ti1—N8 | 97.48 (8) | C14A—C13A—C18A | 120.0 |
N6—Ti1—N12 | 97.99 (8) | C18A—C13A—C12 | 123.6 (4) |
N6—Ti1—N16 | 175.31 (8) | C13A—C14A—H14A | 120.0 |
N8—Ti1—N12 | 80.75 (7) | C13A—C14A—C15A | 120.0 |
N8—Ti1—N16 | 85.58 (7) | C15A—C14A—H14A | 120.0 |
N12—Ti1—N16 | 78.95 (7) | C14A—C15A—H15A | 120.0 |
N9—Ti2—N13 | 80.25 (7) | C14A—C15A—C16A | 120.0 |
N9—Ti2—N17 | 86.32 (7) | C16A—C15A—H15A | 120.0 |
N13—Ti2—N17 | 77.94 (7) | C15A—C16A—H16A | 120.0 |
N19—Ti2—N9 | 99.42 (8) | C17A—C16A—C15A | 120.0 |
N19—Ti2—N13 | 96.29 (8) | C17A—C16A—H16A | 120.0 |
N19—Ti2—N17 | 171.14 (9) | C16A—C17A—H17A | 120.0 |
N19—Ti2—N23 | 90.31 (8) | C16A—C17A—C18A | 120.0 |
N20—Ti2—N9 | 88.58 (9) | C18A—C17A—H17A | 120.0 |
N20—Ti2—N13 | 162.12 (9) | C13A—C18A—H18A | 120.0 |
N20—Ti2—N17 | 87.51 (9) | C17A—C18A—C13A | 120.0 |
N20—Ti2—N19 | 99.30 (10) | C17A—C18A—H18A | 120.0 |
N20—Ti2—N23 | 99.98 (9) | N11—C19—N14 | 111.9 (2) |
N23—Ti2—N9 | 165.88 (7) | N11—C19—C20 | 128.2 (6) |
N23—Ti2—N13 | 88.58 (7) | N11—C19—C20A | 119.2 (6) |
N23—Ti2—N17 | 82.90 (8) | N11—C19—C20B | 128.6 (7) |
N2—N1—C1 | 104.42 (19) | N14—C19—C20 | 119.9 (6) |
N3—N2—N1 | 109.57 (18) | N14—C19—C20A | 128.6 (6) |
N2—N3—Ti1 | 124.69 (14) | N14—C19—C20B | 118.6 (7) |
N2—N3—N4 | 109.68 (17) | C21—C20—C19 | 119.2 (9) |
N4—N3—Ti1 | 125.62 (14) | C21—C20—C25 | 120.0 |
C1—N4—N3 | 104.27 (18) | C25—C20—C19 | 120.8 (9) |
C8—N5—Ti1 | 120.62 (17) | C20—C21—H21 | 120.0 |
C8—N5—C9 | 111.0 (2) | C22—C21—C20 | 120.0 |
C9—N5—Ti1 | 128.03 (17) | C22—C21—H21 | 120.0 |
C10—N6—Ti1 | 126.00 (15) | C21—C22—H22 | 120.0 |
C11—N6—Ti1 | 124.70 (17) | C23—C22—C21 | 120.0 |
C11—N6—C10 | 109.2 (2) | C23—C22—H22 | 120.0 |
N8—N7—C12 | 104.28 (17) | C22—C23—H23 | 120.0 |
N7—N8—Ti1 | 119.02 (13) | C22—C23—C24 | 120.0 |
N7—N8—N9 | 109.76 (17) | C24—C23—H23 | 120.0 |
N9—N8—Ti1 | 131.21 (14) | C23—C24—H24 | 120.0 |
N8—N9—Ti2 | 132.47 (14) | C25—C24—C23 | 120.0 |
N8—N9—N10 | 109.22 (17) | C25—C24—H24 | 120.0 |
N10—N9—Ti2 | 118.22 (14) | C20—C25—H25 | 120.0 |
C12—N10—N9 | 104.46 (17) | C24—C25—C20 | 120.0 |
N12—N11—C19 | 104.57 (18) | C24—C25—H25 | 120.0 |
N11—N12—Ti1 | 120.87 (13) | C21A—C20A—C19 | 120.8 (9) |
N11—N12—N13 | 109.87 (17) | C21A—C20A—C25A | 120.0 |
N13—N12—Ti1 | 129.04 (14) | C25A—C20A—C19 | 118.9 (9) |
N12—N13—Ti2 | 132.19 (14) | C20A—C21A—H21A | 120.0 |
N14—N13—Ti2 | 118.97 (14) | C22A—C21A—C20A | 120.0 |
N14—N13—N12 | 108.83 (18) | C22A—C21A—H21A | 120.0 |
N13—N14—C19 | 104.86 (18) | C21A—C22A—H22A | 120.0 |
C26—N15—N16 | 104.17 (19) | C23A—C22A—C21A | 120.0 |
N15—N16—Ti1 | 120.23 (14) | C23A—C22A—H22A | 120.0 |
N17—N16—Ti1 | 130.05 (15) | C22A—C23A—H23A | 120.0 |
N17—N16—N15 | 109.33 (18) | C22A—C23A—C24A | 120.0 |
N16—N17—Ti2 | 130.06 (15) | C24A—C23A—H23A | 120.0 |
N18—N17—Ti2 | 119.97 (15) | C23A—C24A—H24A | 120.0 |
N18—N17—N16 | 109.65 (19) | C25A—C24A—C23A | 120.0 |
N17—N18—C26 | 104.4 (2) | C25A—C24A—H24A | 120.0 |
C33—N19—Ti2 | 127.09 (16) | C20A—C25A—H25A | 120.0 |
C34—N19—Ti2 | 123.05 (19) | C24A—C25A—C20A | 120.0 |
C34—N19—C33 | 109.8 (2) | C24A—C25A—H25A | 120.0 |
C35—N20—Ti2 | 120.7 (2) | C21B—C20B—C19 | 119.6 (10) |
C36—N20—Ti2 | 127.85 (18) | C21B—C20B—C25B | 120.0 |
C36—N20—C35 | 111.3 (2) | C25B—C20B—C19 | 120.0 (10) |
N22—N21—C37 | 105.0 (2) | C20B—C21B—H21B | 120.0 |
N23—N22—N21 | 109.12 (19) | C20B—C21B—C22B | 120.0 |
N22—N23—Ti2 | 125.74 (15) | C22B—C21B—H21B | 120.0 |
N22—N23—N24 | 110.03 (19) | C21B—C22B—H22B | 120.0 |
N24—N23—Ti2 | 124.21 (14) | C23B—C22B—C21B | 120.0 |
C37—N24—N23 | 103.93 (18) | C23B—C22B—H22B | 120.0 |
H25C—N25—H25D | 107.8 | C22B—C23B—H23B | 120.0 |
C44—N25—H25C | 109.0 | C22B—C23B—C24B | 120.0 |
C44—N25—H25D | 109.0 | C24B—C23B—H23B | 120.0 |
C45—N25—H25C | 109.0 | C23B—C24B—H24B | 120.0 |
C45—N25—H25D | 109.0 | C25B—C24B—C23B | 120.0 |
C45—N25—C44 | 113.0 (6) | C25B—C24B—H24B | 120.0 |
N25—C44—H44A | 109.5 | C20B—C25B—H25B | 120.0 |
N25—C44—H44B | 109.5 | C24B—C25B—C20B | 120.0 |
N25—C44—H44C | 109.5 | C24B—C25B—H25B | 120.0 |
H44A—C44—H44B | 109.5 | N15—C26—N18 | 112.4 (2) |
H44A—C44—H44C | 109.5 | N15—C26—C27 | 125.8 (3) |
H44B—C44—H44C | 109.5 | N15—C26—C27A | 118.2 (8) |
N25—C45—H45A | 109.5 | N18—C26—C27 | 121.6 (3) |
N25—C45—H45B | 109.5 | N18—C26—C27A | 128.3 (8) |
N25—C45—H45C | 109.5 | C28—C27—C26 | 118.0 (4) |
H45A—C45—H45B | 109.5 | C28—C27—C32 | 120.0 |
H45A—C45—H45C | 109.5 | C32—C27—C26 | 121.8 (4) |
H45B—C45—H45C | 109.5 | C27—C28—H28 | 120.0 |
H25E—N25A—H25F | 107.5 | C27—C28—C29 | 120.0 |
C44A—N25A—H25E | 108.5 | C29—C28—H28 | 120.0 |
C44A—N25A—H25F | 108.5 | C28—C29—H29 | 120.0 |
C45A—N25A—H25E | 108.5 | C28—C29—C30 | 120.0 |
C45A—N25A—H25F | 108.5 | C30—C29—H29 | 120.0 |
C45A—N25A—C44A | 115.1 (7) | C29—C30—H30 | 120.0 |
N25A—C44A—H44D | 109.5 | C31—C30—C29 | 120.0 |
N25A—C44A—H44E | 109.5 | C31—C30—H30 | 120.0 |
N25A—C44A—H44F | 109.5 | C30—C31—H31 | 120.0 |
H44D—C44A—H44E | 109.5 | C30—C31—C32 | 120.0 |
H44D—C44A—H44F | 109.5 | C32—C31—H31 | 120.0 |
H44E—C44A—H44F | 109.5 | C27—C32—H32 | 120.0 |
N25A—C45A—H45D | 109.5 | C31—C32—C27 | 120.0 |
N25A—C45A—H45E | 109.5 | C31—C32—H32 | 120.0 |
N25A—C45A—H45F | 109.5 | C28A—C27A—C26 | 125.5 (10) |
H45D—C45A—H45E | 109.5 | C28A—C27A—C32A | 120.0 |
H45D—C45A—H45F | 109.5 | C32A—C27A—C26 | 113.5 (9) |
H45E—C45A—H45F | 109.5 | C27A—C28A—H28A | 120.0 |
N1—C1—C2 | 123.5 (2) | C29A—C28A—C27A | 120.0 |
N4—C1—N1 | 112.07 (19) | C29A—C28A—H28A | 120.0 |
N4—C1—C2 | 124.4 (2) | C28A—C29A—H29A | 120.0 |
C3—C2—C1 | 120.4 (2) | C30A—C29A—C28A | 120.0 |
C7—C2—C1 | 120.6 (2) | C30A—C29A—H29A | 120.0 |
C7—C2—C3 | 119.0 (2) | C29A—C30A—H30A | 120.0 |
C2—C3—H3 | 119.5 | C29A—C30A—C31A | 120.0 |
C4—C3—C2 | 121.0 (2) | C31A—C30A—H30A | 120.0 |
C4—C3—H3 | 119.5 | C30A—C31A—H31A | 120.0 |
C3—C4—H4 | 120.1 | C32A—C31A—C30A | 120.0 |
C5—C4—C3 | 119.8 (2) | C32A—C31A—H31A | 120.0 |
C5—C4—H4 | 120.1 | C27A—C32A—H32A | 120.0 |
C4—C5—H5 | 120.1 | C31A—C32A—C27A | 120.0 |
C4—C5—C6 | 119.7 (2) | C31A—C32A—H32A | 120.0 |
C6—C5—H5 | 120.1 | N19—C33—H33A | 109.5 |
C5—C6—H6 | 119.7 | N19—C33—H33B | 109.5 |
C5—C6—C7 | 120.5 (3) | N19—C33—H33C | 109.5 |
C7—C6—H6 | 119.7 | H33A—C33—H33B | 109.5 |
C2—C7—C6 | 120.0 (3) | H33A—C33—H33C | 109.5 |
C2—C7—H7 | 120.0 | H33B—C33—H33C | 109.5 |
C6—C7—H7 | 120.0 | N19—C34—H34A | 109.5 |
N5—C8—H8A | 109.5 | N19—C34—H34B | 109.5 |
N5—C8—H8B | 109.5 | N19—C34—H34C | 109.5 |
N5—C8—H8C | 109.5 | H34A—C34—H34B | 109.5 |
H8A—C8—H8B | 109.5 | H34A—C34—H34C | 109.5 |
H8A—C8—H8C | 109.5 | H34B—C34—H34C | 109.5 |
H8B—C8—H8C | 109.5 | N20—C35—H35A | 109.5 |
N5—C9—H9A | 109.5 | N20—C35—H35B | 109.5 |
N5—C9—H9B | 109.5 | N20—C35—H35C | 109.5 |
N5—C9—H9C | 109.5 | H35A—C35—H35B | 109.5 |
H9A—C9—H9B | 109.5 | H35A—C35—H35C | 109.5 |
H9A—C9—H9C | 109.5 | H35B—C35—H35C | 109.5 |
H9B—C9—H9C | 109.5 | N20—C36—H36A | 109.5 |
N6—C10—H10A | 109.5 | N20—C36—H36B | 109.5 |
N6—C10—H10B | 109.5 | N20—C36—H36C | 109.5 |
N6—C10—H10C | 109.5 | H36A—C36—H36B | 109.5 |
H10A—C10—H10B | 109.5 | H36A—C36—H36C | 109.5 |
H10A—C10—H10C | 109.5 | H36B—C36—H36C | 109.5 |
H10B—C10—H10C | 109.5 | N21—C37—C38 | 124.2 (2) |
N6—C11—H11A | 109.5 | N24—C37—N21 | 112.0 (2) |
N6—C11—H11B | 109.5 | N24—C37—C38 | 123.9 (2) |
N6—C11—H11C | 109.5 | C39—C38—C37 | 120.0 (2) |
H11A—C11—H11B | 109.5 | C43—C38—C37 | 120.3 (2) |
H11A—C11—H11C | 109.5 | C43—C38—C39 | 119.7 (2) |
H11B—C11—H11C | 109.5 | C38—C39—H39 | 120.1 |
N7—C12—C13 | 120.6 (3) | C38—C39—C40 | 119.8 (2) |
N7—C12—C13A | 130.3 (3) | C40—C39—H39 | 120.1 |
N10—C12—N7 | 112.27 (19) | C39—C40—H40 | 120.0 |
N10—C12—C13 | 127.1 (3) | C41—C40—C39 | 120.0 (2) |
N10—C12—C13A | 117.4 (3) | C41—C40—H40 | 120.0 |
C14—C13—C12 | 122.6 (3) | C40—C41—H41 | 119.9 |
C14—C13—C18 | 120.0 | C42—C41—C40 | 120.1 (2) |
C18—C13—C12 | 117.3 (3) | C42—C41—H41 | 119.9 |
C13—C14—H14 | 120.0 | C41—C42—H42 | 119.8 |
C13—C14—C15 | 120.0 | C43—C42—C41 | 120.3 (2) |
C15—C14—H14 | 120.0 | C43—C42—H42 | 119.8 |
C14—C15—H15 | 120.0 | C38—C43—H43 | 119.9 |
C16—C15—C14 | 120.0 | C42—C43—C38 | 120.1 (2) |
C16—C15—H15 | 120.0 | C42—C43—H43 | 119.9 |
C15—C16—H16 | 120.0 | ||
Ti1—N3—N4—C1 | −178.70 (15) | N18—C26—C27—C28 | −148.5 (4) |
Ti1—N8—N9—Ti2 | 5.1 (3) | N18—C26—C27—C32 | 27.4 (5) |
Ti1—N8—N9—N10 | −178.59 (15) | N18—C26—C27A—C28A | −159.1 (8) |
Ti1—N12—N13—Ti2 | 6.7 (3) | N18—C26—C27A—C32A | 32.0 (15) |
Ti1—N12—N13—N14 | −174.66 (15) | N19—Ti2—N20—C35 | 41.5 (2) |
Ti1—N16—N17—Ti2 | 0.9 (3) | N19—Ti2—N20—C36 | −142.7 (2) |
Ti1—N16—N17—N18 | −172.50 (17) | N21—N22—N23—Ti2 | 178.79 (18) |
Ti2—N9—N10—C12 | 176.63 (15) | N21—N22—N23—N24 | 0.5 (3) |
Ti2—N13—N14—C19 | 178.54 (15) | N21—C37—C38—C39 | 20.1 (4) |
Ti2—N17—N18—C26 | −174.34 (18) | N21—C37—C38—C43 | −158.9 (2) |
Ti2—N23—N24—C37 | −178.31 (17) | N22—N21—C37—N24 | 0.8 (3) |
N1—N2—N3—Ti1 | 178.75 (15) | N22—N21—C37—C38 | 179.6 (2) |
N1—N2—N3—N4 | 0.1 (3) | N22—N23—N24—C37 | 0.0 (3) |
N1—C1—C2—C3 | −10.2 (4) | N23—Ti2—N20—C35 | −50.4 (2) |
N1—C1—C2—C7 | 172.1 (3) | N23—Ti2—N20—C36 | 125.3 (2) |
N2—N1—C1—N4 | 0.0 (3) | N23—N24—C37—N21 | −0.5 (3) |
N2—N1—C1—C2 | 179.0 (2) | N23—N24—C37—C38 | −179.3 (2) |
N2—N3—N4—C1 | 0.0 (2) | N24—C37—C38—C39 | −161.3 (2) |
N3—Ti1—N5—C8 | 46.1 (2) | N24—C37—C38—C43 | 19.7 (4) |
N3—Ti1—N5—C9 | −126.9 (2) | C1—N1—N2—N3 | −0.1 (3) |
N3—Ti1—N6—C10 | 44.08 (19) | C1—C2—C3—C4 | −177.5 (2) |
N3—Ti1—N6—C11 | −132.57 (19) | C1—C2—C7—C6 | 176.7 (3) |
N3—N4—C1—N1 | 0.0 (3) | C2—C3—C4—C5 | 0.2 (4) |
N3—N4—C1—C2 | −178.9 (2) | C3—C2—C7—C6 | −1.0 (5) |
N4—C1—C2—C3 | 168.5 (2) | C3—C4—C5—C6 | 0.2 (5) |
N4—C1—C2—C7 | −9.1 (4) | C4—C5—C6—C7 | −1.0 (6) |
N5—Ti1—N6—C10 | 145.65 (19) | C5—C6—C7—C2 | 1.4 (6) |
N5—Ti1—N6—C11 | −31.0 (2) | C7—C2—C3—C4 | 0.2 (4) |
N6—Ti1—N5—C8 | −46.8 (2) | C12—N7—N8—Ti1 | 178.60 (14) |
N6—Ti1—N5—C9 | 140.2 (2) | C12—N7—N8—N9 | −0.8 (2) |
N7—N8—N9—Ti2 | −175.61 (15) | C12—C13—C14—C15 | −177.9 (4) |
N7—N8—N9—N10 | 0.7 (2) | C12—C13—C18—C17 | 178.0 (4) |
N7—C12—C13—C14 | −9.2 (5) | C12—C13A—C14A—C15A | 178.4 (6) |
N7—C12—C13—C18 | 172.9 (3) | C12—C13A—C18A—C17A | −178.2 (6) |
N7—C12—C13A—C14A | 20.4 (7) | C13—C14—C15—C16 | 0.0 |
N7—C12—C13A—C18A | −161.3 (5) | C14—C13—C18—C17 | 0.0 |
N8—Ti1—N5—C8 | −144.4 (2) | C14—C15—C16—C17 | 0.0 |
N8—Ti1—N5—C9 | 42.7 (2) | C15—C16—C17—C18 | 0.0 |
N8—Ti1—N6—C10 | −123.46 (18) | C16—C17—C18—C13 | 0.0 |
N8—Ti1—N6—C11 | 59.88 (19) | C18—C13—C14—C15 | 0.0 |
N8—N7—C12—N10 | 0.6 (3) | C13A—C14A—C15A—C16A | 0.0 |
N8—N7—C12—C13 | −179.2 (3) | C14A—C13A—C18A—C17A | 0.0 |
N8—N7—C12—C13A | −178.7 (4) | C14A—C15A—C16A—C17A | 0.0 |
N8—N9—N10—C12 | −0.3 (2) | C15A—C16A—C17A—C18A | 0.0 |
N9—Ti2—N20—C35 | 140.9 (2) | C16A—C17A—C18A—C13A | 0.0 |
N9—Ti2—N20—C36 | −43.4 (2) | C18A—C13A—C14A—C15A | 0.0 |
N9—N10—C12—N7 | −0.2 (3) | C19—N11—N12—Ti1 | 175.55 (15) |
N9—N10—C12—C13 | 179.6 (3) | C19—N11—N12—N13 | 0.5 (2) |
N9—N10—C12—C13A | 179.2 (3) | C19—C20—C21—C22 | −179.1 (13) |
N10—C12—C13—C14 | 170.9 (4) | C19—C20—C25—C24 | 179.1 (13) |
N10—C12—C13—C18 | −7.0 (5) | C19—C20A—C21A—C22A | 173.9 (15) |
N10—C12—C13A—C14A | −158.9 (5) | C19—C20A—C25A—C24A | −174.0 (15) |
N10—C12—C13A—C18A | 19.4 (7) | C19—C20B—C21B—C22B | −173.1 (15) |
N11—N12—N13—Ti2 | −178.75 (15) | C19—C20B—C25B—C24B | 173.1 (15) |
N11—N12—N13—N14 | −0.1 (2) | C20—C21—C22—C23 | 0.0 |
N11—C19—C20—C21 | 9.3 (15) | C21—C20—C25—C24 | 0.0 |
N11—C19—C20—C25 | −169.8 (6) | C21—C22—C23—C24 | 0.0 |
N11—C19—C20A—C21A | 6.6 (13) | C22—C23—C24—C25 | 0.0 |
N11—C19—C20A—C25A | −179.4 (6) | C23—C24—C25—C20 | 0.0 |
N11—C19—C20B—C21B | −30.6 (13) | C25—C20—C21—C22 | 0.0 |
N11—C19—C20B—C25B | 156.3 (8) | C20A—C21A—C22A—C23A | 0.0 |
N12—Ti1—N5—C8 | 158.3 (2) | C21A—C20A—C25A—C24A | 0.0 |
N12—Ti1—N5—C9 | −14.6 (4) | C21A—C22A—C23A—C24A | 0.0 |
N12—Ti1—N6—C10 | −41.82 (19) | C22A—C23A—C24A—C25A | 0.0 |
N12—Ti1—N6—C11 | 141.53 (18) | C23A—C24A—C25A—C20A | 0.0 |
N12—N11—C19—N14 | −0.7 (3) | C25A—C20A—C21A—C22A | 0.0 |
N12—N11—C19—C20 | 178.4 (9) | C20B—C21B—C22B—C23B | 0.0 |
N12—N11—C19—C20A | 172.9 (9) | C21B—C20B—C25B—C24B | 0.0 |
N12—N11—C19—C20B | −169.3 (10) | C21B—C22B—C23B—C24B | 0.0 |
N12—N13—N14—C19 | −0.3 (2) | C22B—C23B—C24B—C25B | 0.0 |
N13—Ti2—N20—C35 | −168.1 (2) | C23B—C24B—C25B—C20B | 0.0 |
N13—Ti2—N20—C36 | 7.7 (4) | C25B—C20B—C21B—C22B | 0.0 |
N13—N14—C19—N11 | 0.6 (3) | C26—N15—N16—Ti1 | 173.39 (16) |
N13—N14—C19—C20 | −178.5 (8) | C26—N15—N16—N17 | −0.2 (3) |
N13—N14—C19—C20A | −172.2 (10) | C26—C27—C28—C29 | 176.0 (6) |
N13—N14—C19—C20B | 170.5 (9) | C26—C27—C32—C31 | −175.8 (6) |
N14—C19—C20—C21 | −171.7 (6) | C26—C27A—C28A—C29A | −168.2 (15) |
N14—C19—C20—C25 | 9.2 (11) | C26—C27A—C32A—C31A | 169.5 (14) |
N14—C19—C20A—C21A | 179.0 (6) | C27—C28—C29—C30 | 0.0 |
N14—C19—C20A—C25A | −7.0 (13) | C28—C27—C32—C31 | 0.0 |
N14—C19—C20B—C21B | 161.4 (8) | C28—C29—C30—C31 | 0.0 |
N14—C19—C20B—C25B | −11.7 (15) | C29—C30—C31—C32 | 0.0 |
N15—N16—N17—Ti2 | 173.61 (16) | C30—C31—C32—C27 | 0.0 |
N15—N16—N17—N18 | 0.2 (3) | C32—C27—C28—C29 | 0.0 |
N15—C26—C27—C28 | 37.5 (8) | C27A—C28A—C29A—C30A | 0.0 |
N15—C26—C27—C32 | −146.6 (5) | C28A—C27A—C32A—C31A | 0.0 |
N15—C26—C27A—C28A | 8.6 (14) | C28A—C29A—C30A—C31A | 0.0 |
N15—C26—C27A—C32A | −160.2 (9) | C29A—C30A—C31A—C32A | 0.0 |
N16—Ti1—N5—C8 | 130.1 (2) | C30A—C31A—C32A—C27A | 0.0 |
N16—Ti1—N5—C9 | −42.9 (2) | C32A—C27A—C28A—C29A | 0.0 |
N16—N15—C26—N18 | 0.1 (3) | C37—N21—N22—N23 | −0.8 (3) |
N16—N15—C26—C27 | 174.6 (5) | C37—C38—C39—C40 | −177.6 (2) |
N16—N15—C26—C27A | −169.5 (9) | C37—C38—C43—C42 | 177.6 (2) |
N16—N17—N18—C26 | −0.2 (3) | C38—C39—C40—C41 | 0.1 (4) |
N17—Ti2—N20—C35 | −132.8 (2) | C39—C38—C43—C42 | −1.4 (4) |
N17—Ti2—N20—C36 | 42.9 (2) | C39—C40—C41—C42 | −1.6 (4) |
N17—N18—C26—N15 | 0.1 (3) | C40—C41—C42—C43 | 1.6 (4) |
N17—N18—C26—C27 | −174.7 (5) | C41—C42—C43—C38 | −0.1 (4) |
N17—N18—C26—C27A | 168.4 (10) | C43—C38—C39—C40 | 1.4 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
N25—H25C···N22 | 0.91 | 1.89 | 2.742 (7) | 156 |
N25—H25D···N2 | 0.91 | 1.97 | 2.864 (8) | 169 |
N25A—H25E···N22 | 0.91 | 2.00 | 2.847 (8) | 154 |
N25A—H25F···N2 | 0.91 | 1.82 | 2.690 (8) | 160 |
[Zr2(C7H5N4)6(C2H6N)2(C2H7N)2]·1.118C6H6·0.382CH2Cl2 | Z = 4 |
Mr = 1351.41 | F(000) = 2780 |
Triclinic, P1 | Dx = 1.424 Mg m−3 |
a = 13.9631 (5) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 16.7619 (6) Å | Cell parameters from 7364 reflections |
c = 27.3054 (9) Å | θ = 2.3–26.4° |
α = 86.902 (1)° | µ = 0.43 mm−1 |
β = 81.154 (1)° | T = 100 K |
γ = 89.969 (1)° | Block, black |
V = 6305.3 (4) Å3 | 0.4 × 0.3 × 0.2 mm |
Bruker SMART APEX CCD area detector diffractometer | 20488 reflections with I > 2σ(I) |
φ and ω scans | Rint = 0.040 |
Absorption correction: multi-scan (SADABS; Bruker, 2018) | θmax = 26.4°, θmin = 1.6° |
Tmin = 0.578, Tmax = 0.745 | h = −17→17 |
70012 measured reflections | k = −20→20 |
25682 independent reflections | l = −34→34 |
Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.039 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.103 | w = 1/[σ2(Fo2) + (0.0515P)2 + 3.6611P] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max = 0.002 |
25682 reflections | Δρmax = 0.78 e Å−3 |
1671 parameters | Δρmin = −0.98 e Å−3 |
67 restraints |
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 | Occ. (<1) | |
Zr1 | 0.61268 (2) | 0.30119 (2) | 0.47371 (2) | 0.01542 (6) | |
Zr2 | 0.34460 (2) | 0.20179 (2) | 0.42388 (2) | 0.01759 (6) | |
N1 | 0.62854 (13) | 0.22073 (11) | 0.58320 (7) | 0.0208 (4) | |
N2 | 0.60391 (13) | 0.20746 (11) | 0.53866 (7) | 0.0192 (4) | |
N3 | 0.58410 (14) | 0.13076 (11) | 0.53494 (7) | 0.0234 (4) | |
N4 | 0.59644 (14) | 0.09241 (11) | 0.57734 (7) | 0.0247 (4) | |
N5 | 0.80075 (14) | 0.31034 (12) | 0.38630 (7) | 0.0229 (4) | |
N6 | 0.70385 (13) | 0.31597 (11) | 0.39458 (7) | 0.0199 (4) | |
N7 | 0.66779 (14) | 0.30315 (12) | 0.35321 (7) | 0.0241 (4) | |
N8 | 0.74034 (14) | 0.28880 (13) | 0.31795 (7) | 0.0280 (5) | |
N9 | 0.63792 (14) | 0.41426 (11) | 0.48542 (7) | 0.0210 (4) | |
N10 | 0.77681 (14) | 0.27429 (11) | 0.48624 (7) | 0.0201 (4) | |
H10 | 0.8031 (17) | 0.2918 (15) | 0.4576 (7) | 0.024* | |
N11 | 0.41333 (13) | 0.31161 (11) | 0.55967 (7) | 0.0217 (4) | |
N12 | 0.44930 (13) | 0.28982 (11) | 0.51454 (7) | 0.0194 (4) | |
N13 | 0.38227 (14) | 0.25117 (11) | 0.49607 (7) | 0.0216 (4) | |
N14 | 0.30044 (14) | 0.24728 (11) | 0.52818 (7) | 0.0230 (4) | |
N15 | 0.52088 (13) | 0.42456 (11) | 0.39744 (7) | 0.0184 (4) | |
N16 | 0.50747 (13) | 0.35138 (10) | 0.41900 (7) | 0.0174 (4) | |
N17 | 0.43992 (13) | 0.31375 (11) | 0.39964 (7) | 0.0179 (4) | |
N18 | 0.40824 (13) | 0.36086 (11) | 0.36503 (7) | 0.0191 (4) | |
N19 | 0.65646 (13) | 0.14180 (11) | 0.41511 (7) | 0.0206 (4) | |
N20 | 0.58099 (13) | 0.18582 (11) | 0.43214 (7) | 0.0192 (4) | |
N21 | 0.50045 (13) | 0.15249 (11) | 0.42243 (7) | 0.0187 (4) | |
N22 | 0.52220 (13) | 0.08542 (11) | 0.39893 (7) | 0.0202 (4) | |
N23 | 0.21105 (13) | 0.28332 (11) | 0.42890 (7) | 0.0211 (4) | |
N24 | 0.18528 (14) | 0.20888 (11) | 0.44746 (7) | 0.0232 (4) | |
N25 | 0.09398 (14) | 0.20583 (12) | 0.46739 (8) | 0.0286 (5) | |
N26 | 0.05718 (14) | 0.27850 (13) | 0.46227 (8) | 0.0300 (5) | |
N27 | 0.32391 (14) | 0.07081 (11) | 0.45608 (7) | 0.0210 (4) | |
H27 | 0.3670 (16) | 0.0447 (14) | 0.4388 (9) | 0.025* | |
N28 | 0.36740 (14) | 0.18038 (11) | 0.35261 (7) | 0.0226 (4) | |
C1 | 0.62307 (16) | 0.14830 (13) | 0.60612 (8) | 0.0205 (5) | |
C2 | 0.64476 (17) | 0.13144 (14) | 0.65660 (9) | 0.0245 (5) | |
C3 | 0.68779 (19) | 0.18972 (15) | 0.68025 (9) | 0.0294 (6) | |
H3 | 0.703395 | 0.240413 | 0.663675 | 0.035* | |
C4 | 0.7082 (2) | 0.17444 (17) | 0.72797 (10) | 0.0363 (6) | |
H4 | 0.737349 | 0.214607 | 0.744162 | 0.044* | |
C5 | 0.6858 (2) | 0.10033 (18) | 0.75192 (10) | 0.0396 (7) | |
H5 | 0.699961 | 0.089655 | 0.784565 | 0.048* | |
C6 | 0.6433 (2) | 0.04215 (17) | 0.72872 (10) | 0.0386 (7) | |
H6 | 0.628119 | −0.008528 | 0.745401 | 0.046* | |
C7 | 0.62236 (18) | 0.05710 (15) | 0.68105 (9) | 0.0298 (6) | |
H7 | 0.592866 | 0.016792 | 0.665115 | 0.036* | |
C8 | 0.82114 (17) | 0.29256 (14) | 0.33908 (8) | 0.0236 (5) | |
C9 | 0.91872 (18) | 0.27617 (15) | 0.31423 (9) | 0.0266 (5) | |
C10 | 0.9320 (2) | 0.22943 (19) | 0.27315 (10) | 0.0391 (7) | |
H10A | 0.877308 | 0.209749 | 0.260602 | 0.047* | |
C11 | 1.0243 (2) | 0.2115 (2) | 0.25055 (11) | 0.0468 (8) | |
H11 | 1.032876 | 0.179091 | 0.222761 | 0.056* | |
C12 | 1.1038 (2) | 0.24065 (19) | 0.26823 (10) | 0.0414 (7) | |
H12 | 1.167278 | 0.228665 | 0.252458 | 0.050* | |
C13 | 1.09133 (19) | 0.28737 (18) | 0.30897 (10) | 0.0368 (6) | |
H13 | 1.146295 | 0.307683 | 0.320991 | 0.044* | |
C14 | 0.99937 (18) | 0.30453 (15) | 0.33219 (10) | 0.0302 (6) | |
H14 | 0.991163 | 0.335800 | 0.360515 | 0.036* | |
C15 | 0.61138 (17) | 0.42062 (14) | 0.53901 (9) | 0.0253 (5) | |
H15A | 0.556837 | 0.457340 | 0.545566 | 0.038* | |
H15B | 0.666914 | 0.440987 | 0.552688 | 0.038* | |
H15C | 0.592614 | 0.367799 | 0.554675 | 0.038* | |
C16 | 0.6714 (2) | 0.48938 (15) | 0.45970 (10) | 0.0322 (6) | |
H16A | 0.688532 | 0.481604 | 0.424122 | 0.048* | |
H16B | 0.728414 | 0.508270 | 0.472702 | 0.048* | |
H16C | 0.619724 | 0.529058 | 0.464893 | 0.048* | |
C17 | 0.81005 (17) | 0.19055 (14) | 0.49107 (9) | 0.0240 (5) | |
H17A | 0.784073 | 0.167261 | 0.524132 | 0.036* | |
H17B | 0.881037 | 0.189648 | 0.486494 | 0.036* | |
H17C | 0.787000 | 0.159430 | 0.465770 | 0.036* | |
C18 | 0.81420 (16) | 0.32087 (14) | 0.52359 (9) | 0.0230 (5) | |
H18A | 0.807665 | 0.378037 | 0.515320 | 0.034* | |
H18B | 0.882684 | 0.308321 | 0.523833 | 0.034* | |
H18C | 0.777100 | 0.307216 | 0.556439 | 0.034* | |
C19 | 0.32131 (16) | 0.28518 (13) | 0.56707 (9) | 0.0222 (5) | |
C20 | 0.24926 (17) | 0.29685 (15) | 0.61158 (9) | 0.0273 (5) | |
C21 | 0.2758 (2) | 0.33139 (18) | 0.65243 (11) | 0.0449 (8) | |
H21 | 0.340865 | 0.348642 | 0.651736 | 0.054* | |
C22 | 0.2078 (3) | 0.3409 (2) | 0.69446 (13) | 0.0580 (10) | |
H22 | 0.226500 | 0.364496 | 0.722445 | 0.070* | |
C23 | 0.1142 (2) | 0.31654 (19) | 0.69568 (13) | 0.0534 (9) | |
H23 | 0.067624 | 0.323399 | 0.724376 | 0.064* | |
C24 | 0.0873 (2) | 0.28183 (19) | 0.65500 (12) | 0.0465 (8) | |
H24 | 0.022110 | 0.264904 | 0.655945 | 0.056* | |
C25 | 0.15409 (19) | 0.27145 (17) | 0.61302 (11) | 0.0376 (6) | |
H25 | 0.135124 | 0.247138 | 0.585340 | 0.045* | |
C26 | 0.45857 (16) | 0.42866 (13) | 0.36455 (8) | 0.0184 (4) | |
C27 | 0.44358 (15) | 0.49932 (13) | 0.33280 (8) | 0.0193 (5) | |
C28 | 0.39002 (16) | 0.49213 (14) | 0.29410 (8) | 0.0222 (5) | |
H28 | 0.364471 | 0.441574 | 0.288319 | 0.027* | |
C29 | 0.37408 (17) | 0.55839 (14) | 0.26418 (9) | 0.0258 (5) | |
H29 | 0.337534 | 0.553296 | 0.237888 | 0.031* | |
C30 | 0.41116 (18) | 0.63209 (15) | 0.27240 (9) | 0.0273 (5) | |
H30 | 0.400530 | 0.677472 | 0.251598 | 0.033* | |
C31 | 0.46386 (18) | 0.63978 (14) | 0.31100 (9) | 0.0261 (5) | |
H31 | 0.488549 | 0.690593 | 0.316902 | 0.031* | |
C32 | 0.48054 (16) | 0.57368 (13) | 0.34089 (9) | 0.0218 (5) | |
H32 | 0.517370 | 0.579034 | 0.367040 | 0.026* | |
C33 | 0.61834 (16) | 0.08062 (13) | 0.39496 (8) | 0.0184 (4) | |
C34 | 0.67460 (17) | 0.01661 (14) | 0.36960 (8) | 0.0225 (5) | |
C35 | 0.77428 (19) | 0.02168 (17) | 0.35880 (11) | 0.0397 (7) | |
H35 | 0.807664 | 0.066366 | 0.368220 | 0.048* | |
C36 | 0.8254 (2) | −0.0390 (2) | 0.33407 (14) | 0.0563 (10) | |
H36 | 0.894143 | −0.036073 | 0.327002 | 0.068* | |
C37 | 0.7778 (2) | −0.10332 (19) | 0.31972 (13) | 0.0502 (8) | |
H37 | 0.813340 | −0.144104 | 0.302299 | 0.060* | |
C38 | 0.6789 (2) | −0.10855 (16) | 0.33056 (11) | 0.0379 (7) | |
H38 | 0.645919 | −0.153221 | 0.320852 | 0.046* | |
C39 | 0.62687 (19) | −0.04890 (15) | 0.35562 (10) | 0.0293 (5) | |
H39 | 0.558279 | −0.052895 | 0.363264 | 0.035* | |
C40 | 0.12978 (16) | 0.32573 (14) | 0.43856 (9) | 0.0225 (5) | |
C41 | 0.11764 (17) | 0.41034 (14) | 0.42446 (9) | 0.0234 (5) | |
C42 | 0.03013 (19) | 0.44829 (16) | 0.43942 (10) | 0.0342 (6) | |
H42 | −0.021270 | 0.419545 | 0.459662 | 0.041* | |
C43 | 0.0174 (2) | 0.52724 (17) | 0.42509 (11) | 0.0384 (7) | |
H43 | −0.042829 | 0.552410 | 0.435179 | 0.046* | |
C44 | 0.09181 (19) | 0.56970 (15) | 0.39622 (10) | 0.0313 (6) | |
H44 | 0.083071 | 0.624206 | 0.386593 | 0.038* | |
C45 | 0.17932 (18) | 0.53285 (15) | 0.38124 (9) | 0.0285 (5) | |
H45 | 0.230731 | 0.562235 | 0.361440 | 0.034* | |
C46 | 0.19222 (17) | 0.45358 (14) | 0.39496 (9) | 0.0253 (5) | |
H46 | 0.252195 | 0.428424 | 0.384222 | 0.030* | |
C47 | 0.22943 (18) | 0.03270 (15) | 0.45250 (11) | 0.0339 (6) | |
H47A | 0.177429 | 0.059708 | 0.473496 | 0.051* | |
H47B | 0.230662 | −0.023785 | 0.463684 | 0.051* | |
H47C | 0.217838 | 0.037037 | 0.417962 | 0.051* | |
C48 | 0.3456 (2) | 0.05685 (15) | 0.50735 (9) | 0.0310 (6) | |
H48A | 0.410200 | 0.078238 | 0.509243 | 0.047* | |
H48B | 0.343922 | −0.000647 | 0.516161 | 0.047* | |
H48C | 0.297158 | 0.083740 | 0.530521 | 0.047* | |
C49 | 0.2814 (2) | 0.15562 (18) | 0.33299 (11) | 0.0402 (7) | |
H49A | 0.291653 | 0.102347 | 0.320083 | 0.060* | |
H49B | 0.269383 | 0.193745 | 0.306165 | 0.060* | |
H49C | 0.225463 | 0.154119 | 0.359524 | 0.060* | |
C50 | 0.45123 (19) | 0.18986 (16) | 0.31334 (9) | 0.0310 (6) | |
H50A | 0.436490 | 0.229191 | 0.287723 | 0.047* | |
H50B | 0.466121 | 0.138440 | 0.298565 | 0.047* | |
H50C | 0.507229 | 0.208300 | 0.327420 | 0.047* | |
Zr1A | 0.37957 (2) | 0.70314 (2) | 0.04253 (2) | 0.01696 (6) | |
Zr2A | 0.64966 (2) | 0.80361 (2) | 0.09192 (2) | 0.01925 (6) | |
N1A | 0.36150 (14) | 0.77776 (11) | −0.06673 (7) | 0.0221 (4) | |
N2A | 0.38650 (13) | 0.79473 (11) | −0.02306 (7) | 0.0217 (4) | |
N3A | 0.41342 (14) | 0.87049 (11) | −0.02291 (7) | 0.0238 (4) | |
N4A | 0.40542 (15) | 0.90441 (12) | −0.06726 (7) | 0.0253 (4) | |
N5A | 0.20531 (14) | 0.64040 (12) | 0.12747 (7) | 0.0235 (4) | |
N6A | 0.28677 (14) | 0.68526 (11) | 0.11991 (7) | 0.0215 (4) | |
N7A | 0.31114 (14) | 0.70497 (12) | 0.16280 (7) | 0.0251 (4) | |
N8A | 0.24647 (14) | 0.67307 (12) | 0.19905 (7) | 0.0252 (4) | |
N9A | 0.36279 (14) | 0.59105 (12) | 0.02498 (8) | 0.0271 (5) | |
N10A | 0.21364 (14) | 0.72782 (12) | 0.03220 (7) | 0.0230 (4) | |
H10B | 0.1874 (17) | 0.7119 (15) | 0.0611 (7) | 0.028* | |
N11A | 0.47335 (14) | 0.58276 (11) | 0.12085 (7) | 0.0230 (4) | |
N12A | 0.48419 (13) | 0.65560 (11) | 0.09910 (7) | 0.0207 (4) | |
N13A | 0.55103 (13) | 0.69500 (11) | 0.11788 (7) | 0.0204 (4) | |
N14A | 0.58527 (13) | 0.64884 (11) | 0.15251 (7) | 0.0218 (4) | |
N15A | 0.57138 (14) | 0.68622 (11) | −0.04041 (7) | 0.0231 (4) | |
N16A | 0.54249 (13) | 0.71614 (11) | 0.00336 (7) | 0.0207 (4) | |
N17A | 0.61683 (14) | 0.74946 (11) | 0.01917 (7) | 0.0225 (4) | |
N18A | 0.69654 (14) | 0.74154 (12) | −0.01383 (7) | 0.0238 (4) | |
N19A | 0.34077 (14) | 0.86992 (11) | 0.09398 (7) | 0.0216 (4) | |
N20A | 0.41367 (13) | 0.82036 (11) | 0.08255 (7) | 0.0198 (4) | |
N21A | 0.49519 (13) | 0.85353 (11) | 0.09094 (7) | 0.0196 (4) | |
N22A | 0.47646 (14) | 0.92570 (11) | 0.10816 (7) | 0.0213 (4) | |
N23A | 0.77778 (14) | 0.71751 (12) | 0.08384 (7) | 0.0234 (4) | |
N24A | 0.80739 (14) | 0.79207 (12) | 0.06710 (7) | 0.0253 (4) | |
N25A | 0.89672 (15) | 0.79183 (14) | 0.04436 (8) | 0.0334 (5) | |
N26A | 0.92812 (15) | 0.71682 (14) | 0.04562 (9) | 0.0354 (5) | |
N27A | 0.67541 (15) | 0.93016 (12) | 0.05386 (8) | 0.0244 (4) | |
H27A | 0.6310 (16) | 0.9604 (14) | 0.0670 (10) | 0.029* | |
N28A | 0.63770 (15) | 0.82844 (12) | 0.16301 (8) | 0.0281 (5) | |
C1A | 0.37409 (16) | 0.84700 (13) | −0.09319 (8) | 0.0202 (5) | |
C21A | 0.51900 (18) | 0.43569 (15) | 0.17568 (10) | 0.0299 (6) | |
H21A | 0.482113 | 0.430854 | 0.149499 | 0.036* | |
C2A | 0.35484 (17) | 0.85862 (15) | −0.14460 (9) | 0.0243 (5) | |
C3A | 0.31896 (18) | 0.79562 (16) | −0.16750 (10) | 0.0302 (6) | |
H3A | 0.306680 | 0.745332 | −0.149869 | 0.036* | |
C4A | 0.3010 (2) | 0.80564 (18) | −0.21580 (10) | 0.0368 (6) | |
H4A | 0.275770 | 0.762408 | −0.231124 | 0.044* | |
C5A | 0.3195 (2) | 0.87799 (19) | −0.24179 (10) | 0.0418 (7) | |
H5A | 0.307811 | 0.884380 | −0.275138 | 0.050* | |
C6A | 0.3550 (2) | 0.94122 (18) | −0.21960 (10) | 0.0406 (7) | |
H6A | 0.367136 | 0.991202 | −0.237602 | 0.049* | |
C7A | 0.37299 (19) | 0.93208 (16) | −0.17083 (9) | 0.0312 (6) | |
H7A | 0.397509 | 0.975675 | −0.155544 | 0.037* | |
C8A | 0.18268 (16) | 0.63352 (13) | 0.17671 (8) | 0.0216 (5) | |
C9A | 0.10072 (17) | 0.58678 (14) | 0.20418 (9) | 0.0232 (5) | |
C10A | 0.10237 (18) | 0.55922 (15) | 0.25292 (9) | 0.0271 (5) | |
H10C | 0.155284 | 0.572952 | 0.268998 | 0.033* | |
C11A | 0.02767 (19) | 0.51193 (15) | 0.27831 (9) | 0.0306 (6) | |
H11A | 0.029839 | 0.492910 | 0.311535 | 0.037* | |
C12A | −0.0499 (2) | 0.49240 (16) | 0.25541 (10) | 0.0341 (6) | |
H12A | −0.100673 | 0.459258 | 0.272646 | 0.041* | |
C13A | −0.0536 (2) | 0.52101 (17) | 0.20758 (10) | 0.0362 (6) | |
H13A | −0.107957 | 0.508779 | 0.192213 | 0.043* | |
C14A | 0.02166 (19) | 0.56767 (16) | 0.18156 (10) | 0.0311 (6) | |
H14A | 0.019086 | 0.586488 | 0.148340 | 0.037* | |
C15A | 0.33493 (19) | 0.51583 (14) | 0.05217 (10) | 0.0309 (6) | |
H15D | 0.387914 | 0.477565 | 0.045879 | 0.046* | |
H15E | 0.276807 | 0.494639 | 0.041229 | 0.046* | |
H15F | 0.321248 | 0.524436 | 0.087771 | 0.046* | |
C16A | 0.38255 (19) | 0.58051 (16) | −0.02858 (10) | 0.0328 (6) | |
H16D | 0.397973 | 0.632451 | −0.046268 | 0.049* | |
H16E | 0.325264 | 0.557511 | −0.039371 | 0.049* | |
H16F | 0.437627 | 0.544526 | −0.035899 | 0.049* | |
C17A | 0.17900 (18) | 0.81114 (15) | 0.02603 (10) | 0.0293 (6) | |
H17D | 0.203433 | 0.844212 | 0.050009 | 0.044* | |
H17E | 0.107975 | 0.811461 | 0.031756 | 0.044* | |
H17F | 0.202769 | 0.832661 | −0.007734 | 0.044* | |
C18A | 0.17712 (17) | 0.67913 (14) | −0.00470 (9) | 0.0270 (5) | |
H18D | 0.213647 | 0.692573 | −0.037714 | 0.041* | |
H18E | 0.108260 | 0.690248 | −0.004885 | 0.041* | |
H18F | 0.185254 | 0.622325 | 0.004062 | 0.041* | |
C19A | 0.53665 (16) | 0.58033 (14) | 0.15330 (8) | 0.0217 (5) | |
C20A | 0.55593 (17) | 0.50953 (14) | 0.18418 (9) | 0.0240 (5) | |
C22A | 0.5357 (2) | 0.36906 (16) | 0.20516 (11) | 0.0360 (6) | |
H22A | 0.509589 | 0.318653 | 0.199486 | 0.043* | |
C23A | 0.59041 (19) | 0.37576 (16) | 0.24297 (10) | 0.0335 (6) | |
H23A | 0.600926 | 0.330100 | 0.263572 | 0.040* | |
C24A | 0.62965 (18) | 0.44862 (15) | 0.25077 (9) | 0.0301 (6) | |
H24A | 0.668468 | 0.452830 | 0.276209 | 0.036* | |
C25A | 0.61248 (17) | 0.51586 (15) | 0.22145 (9) | 0.0254 (5) | |
H25A | 0.639370 | 0.566076 | 0.226882 | 0.030* | |
C26A | 0.66635 (17) | 0.70236 (13) | −0.05005 (8) | 0.0216 (5) | |
C27A | 0.73017 (18) | 0.67617 (14) | −0.09393 (9) | 0.0262 (5) | |
C28A | 0.8295 (2) | 0.67398 (18) | −0.09588 (10) | 0.0390 (7) | |
H28A | 0.858220 | 0.691142 | −0.068844 | 0.047* | |
C29A | 0.8871 (2) | 0.6467 (2) | −0.13739 (11) | 0.0497 (8) | |
H29A | 0.955572 | 0.645890 | −0.138982 | 0.060* | |
C30A | 0.8459 (2) | 0.62070 (18) | −0.17630 (11) | 0.0485 (8) | |
H30A | 0.885906 | 0.600877 | −0.204287 | 0.058* | |
C31A | 0.7469 (2) | 0.62320 (18) | −0.17502 (11) | 0.0444 (7) | |
H31A | 0.718526 | 0.605926 | −0.202127 | 0.053* | |
C32A | 0.6894 (2) | 0.65118 (16) | −0.13376 (10) | 0.0346 (6) | |
H32A | 0.621172 | 0.653314 | −0.132700 | 0.042* | |
C33A | 0.38131 (16) | 0.93432 (13) | 0.10943 (8) | 0.0201 (5) | |
C34A | 0.32784 (17) | 1.00600 (13) | 0.12636 (8) | 0.0222 (5) | |
C35A | 0.2296 (2) | 1.01144 (17) | 0.12761 (11) | 0.0402 (7) | |
H35A | 0.194593 | 0.968197 | 0.117579 | 0.048* | |
C36A | 0.1810 (2) | 1.07999 (18) | 0.14348 (12) | 0.0439 (7) | |
H36A | 0.112902 | 1.083376 | 0.144313 | 0.053* | |
C37A | 0.2308 (2) | 1.14256 (15) | 0.15792 (10) | 0.0342 (6) | |
H37A | 0.197420 | 1.189515 | 0.168451 | 0.041* | |
C38A | 0.3289 (2) | 1.13745 (16) | 0.15717 (13) | 0.0452 (8) | |
H38A | 0.363446 | 1.180879 | 0.167324 | 0.054* | |
C39A | 0.3782 (2) | 1.06897 (15) | 0.14161 (12) | 0.0383 (7) | |
H39A | 0.446164 | 1.065362 | 0.141430 | 0.046* | |
C40A | 0.85429 (17) | 0.67146 (15) | 0.06976 (9) | 0.0258 (5) | |
C41A | 0.85979 (17) | 0.58503 (15) | 0.07928 (9) | 0.0268 (5) | |
C42A | 0.94231 (19) | 0.54378 (17) | 0.05985 (10) | 0.0349 (6) | |
H42A | 0.994610 | 0.571691 | 0.039765 | 0.042* | |
C43A | 0.9483 (2) | 0.46300 (18) | 0.06963 (11) | 0.0394 (7) | |
H43A | 1.005177 | 0.435365 | 0.056590 | 0.047* | |
C44A | 0.8722 (2) | 0.42134 (17) | 0.09833 (10) | 0.0360 (6) | |
H44A | 0.876692 | 0.365294 | 0.104741 | 0.043* | |
C45A | 0.78982 (19) | 0.46150 (16) | 0.11761 (10) | 0.0341 (6) | |
H45A | 0.737339 | 0.433206 | 0.137290 | 0.041* | |
C46A | 0.78399 (18) | 0.54318 (16) | 0.10813 (10) | 0.0315 (6) | |
H46A | 0.727393 | 0.570811 | 0.121560 | 0.038* | |
C47A | 0.76743 (19) | 0.96858 (16) | 0.06143 (11) | 0.0370 (6) | |
H47D | 0.772408 | 0.965700 | 0.096891 | 0.056* | |
H47E | 0.768283 | 1.024653 | 0.049177 | 0.056* | |
H47F | 0.822330 | 0.940722 | 0.043216 | 0.056* | |
C48A | 0.6656 (2) | 0.93651 (16) | 0.00038 (10) | 0.0358 (6) | |
H48D | 0.716534 | 0.905255 | −0.018410 | 0.054* | |
H48E | 0.671755 | 0.992624 | −0.011802 | 0.054* | |
H48F | 0.601933 | 0.915820 | −0.003919 | 0.054* | |
C49A | 0.7266 (2) | 0.83834 (19) | 0.18419 (11) | 0.0434 (7) | |
H49D | 0.734186 | 0.792635 | 0.207185 | 0.065* | |
H49E | 0.723058 | 0.887626 | 0.202101 | 0.065* | |
H49F | 0.782328 | 0.841379 | 0.157488 | 0.065* | |
C50A | 0.5533 (2) | 0.82403 (17) | 0.20201 (10) | 0.0367 (6) | |
H50D | 0.494760 | 0.815381 | 0.187230 | 0.055* | |
H50E | 0.547571 | 0.874161 | 0.219072 | 0.055* | |
H50F | 0.561024 | 0.779594 | 0.225881 | 0.055* | |
Cl1 | 0.9285 (3) | 1.1746 (2) | 0.11598 (13) | 0.0669 (10) | 0.357 (2) |
Cl2 | 1.0097 (3) | 1.0617 (2) | 0.04681 (14) | 0.0539 (9) | 0.357 (2) |
C25S | 1.0205 (7) | 1.1567 (6) | 0.0675 (4) | 0.046 (2) | 0.357 (2) |
H25B | 1.017704 | 1.196837 | 0.039794 | 0.056* | 0.357 (2) |
H25C | 1.084110 | 1.162264 | 0.078817 | 0.056* | 0.357 (2) |
Cl3 | 1.0223 (2) | 0.79436 (19) | 0.14804 (13) | 0.0590 (9) | 0.406 (2) |
Cl4 | 1.0338 (3) | 0.8803 (3) | 0.23589 (13) | 0.0950 (15) | 0.406 (2) |
C26S | 1.0943 (6) | 0.8270 (7) | 0.1895 (4) | 0.066 (3) | 0.406 (2) |
H26A | 1.123951 | 0.779886 | 0.204610 | 0.079* | 0.406 (2) |
H26B | 1.147494 | 0.860559 | 0.170973 | 0.079* | 0.406 (2) |
C1S | 0.0684 (2) | −0.09231 (18) | 0.39313 (12) | 0.0429 (7) | |
H1S | 0.086158 | −0.146729 | 0.397141 | 0.052* | |
C2S | 0.0093 (2) | −0.05709 (19) | 0.43123 (11) | 0.0407 (7) | |
H2S | −0.014096 | −0.087279 | 0.461119 | 0.049* | |
C3S | −0.0151 (2) | 0.02124 (19) | 0.42557 (12) | 0.0435 (7) | |
H3S | −0.055299 | 0.045857 | 0.451685 | 0.052* | |
C4S | 0.0184 (2) | 0.06485 (19) | 0.38206 (15) | 0.0526 (9) | |
H4S | 0.001858 | 0.119581 | 0.378283 | 0.063* | |
C5S | 0.0759 (2) | 0.0288 (2) | 0.34410 (12) | 0.0540 (9) | |
H5S | 0.097930 | 0.058458 | 0.313819 | 0.065* | |
C6S | 0.1015 (2) | −0.0497 (2) | 0.34990 (12) | 0.0480 (8) | |
H6S | 0.142055 | −0.074367 | 0.323914 | 0.058* | |
C7S | 0.9702 (4) | 1.1481 (2) | 0.07599 (17) | 0.0587 (17) | 0.643 (2) |
H7S | 0.980292 | 1.196289 | 0.055897 | 0.070* | 0.643 (2) |
C8S | 1.0034 (3) | 1.0762 (3) | 0.05692 (12) | 0.064 (3) | 0.643 (2) |
H8S | 1.036185 | 1.075226 | 0.023792 | 0.077* | 0.643 (2) |
C9S | 0.9886 (3) | 1.0056 (2) | 0.08633 (14) | 0.0489 (12) | 0.643 (2) |
H9S | 1.011290 | 0.956472 | 0.073294 | 0.059* | 0.643 (2) |
C10S | 0.9406 (2) | 1.0070 (2) | 0.13480 (13) | 0.0542 (13) | 0.643 (2) |
H10S | 0.930502 | 0.958779 | 0.154901 | 0.065* | 0.643 (2) |
C11S | 0.9074 (3) | 1.0789 (3) | 0.15388 (12) | 0.0531 (13) | 0.643 (2) |
H11S | 0.874610 | 1.079842 | 0.187007 | 0.064* | 0.643 (2) |
C12S | 0.9222 (3) | 1.1494 (2) | 0.12447 (18) | 0.070 (3) | 0.643 (2) |
H12S | 0.899503 | 1.198597 | 0.137506 | 0.083* | 0.643 (2) |
C13S | 0.9655 (5) | 0.9447 (3) | 0.21569 (18) | 0.0416 (19) | 0.357 (2) |
H13S | 0.941996 | 0.987281 | 0.235680 | 0.050* | 0.357 (2) |
C14S | 0.9531 (4) | 0.9463 (3) | 0.16610 (19) | 0.0399 (19) | 0.357 (2) |
H14S | 0.921088 | 0.990028 | 0.152208 | 0.048* | 0.357 (2) |
C15S | 0.9876 (4) | 0.8840 (3) | 0.13685 (16) | 0.0382 (19) | 0.357 (2) |
H15S | 0.979083 | 0.885119 | 0.102958 | 0.046* | 0.357 (2) |
C16S | 1.0344 (5) | 0.8201 (3) | 0.1572 (2) | 0.052 (4) | 0.357 (2) |
H16S | 1.057985 | 0.777462 | 0.137180 | 0.063* | 0.357 (2) |
C17S | 1.0469 (5) | 0.8184 (3) | 0.2068 (2) | 0.039 (2) | 0.357 (2) |
H17S | 1.078894 | 0.774713 | 0.220652 | 0.047* | 0.357 (2) |
C18S | 1.0124 (6) | 0.8807 (4) | 0.23601 (17) | 0.039 (3) | 0.357 (2) |
H18S | 1.020900 | 0.879622 | 0.269903 | 0.047* | 0.357 (2) |
C19S | 0.9980 (10) | 0.8603 (8) | 0.2339 (4) | 0.071 (2)* | 0.237 (2) |
H19S | 0.983326 | 0.888421 | 0.263431 | 0.085* | 0.237 (2) |
C20S | 1.0894 (9) | 0.8676 (8) | 0.2055 (5) | 0.071 (2)* | 0.237 (2) |
H20S | 1.137241 | 0.900686 | 0.215588 | 0.085* | 0.237 (2) |
C21S | 1.1109 (7) | 0.8265 (9) | 0.1624 (5) | 0.071 (2)* | 0.237 (2) |
H21S | 1.173341 | 0.831460 | 0.142946 | 0.085* | 0.237 (2) |
C22S | 1.0409 (10) | 0.7781 (9) | 0.1476 (4) | 0.071 (2)* | 0.237 (2) |
H22S | 1.055526 | 0.749970 | 0.118145 | 0.085* | 0.237 (2) |
C23S | 0.9494 (8) | 0.7708 (7) | 0.1761 (5) | 0.071 (2)* | 0.237 (2) |
H23S | 0.901612 | 0.737704 | 0.165988 | 0.085* | 0.237 (2) |
C24S | 0.9280 (7) | 0.8119 (8) | 0.2192 (4) | 0.071 (2)* | 0.237 (2) |
H24S | 0.865510 | 0.806929 | 0.238631 | 0.085* | 0.237 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zr1 | 0.01761 (11) | 0.01427 (11) | 0.01456 (11) | −0.00046 (8) | −0.00293 (8) | −0.00102 (8) |
Zr2 | 0.01791 (11) | 0.01568 (11) | 0.01906 (12) | −0.00183 (8) | −0.00321 (8) | 0.00110 (8) |
N1 | 0.0238 (10) | 0.0195 (10) | 0.0190 (10) | 0.0019 (8) | −0.0030 (8) | 0.0000 (8) |
N2 | 0.0199 (9) | 0.0197 (10) | 0.0179 (10) | −0.0003 (7) | −0.0030 (7) | 0.0005 (7) |
N3 | 0.0271 (10) | 0.0204 (10) | 0.0226 (11) | −0.0037 (8) | −0.0047 (8) | 0.0026 (8) |
N4 | 0.0306 (11) | 0.0203 (10) | 0.0234 (11) | −0.0033 (8) | −0.0059 (8) | 0.0032 (8) |
N5 | 0.0228 (10) | 0.0252 (11) | 0.0199 (10) | −0.0013 (8) | −0.0010 (8) | −0.0004 (8) |
N6 | 0.0209 (10) | 0.0221 (10) | 0.0171 (10) | −0.0006 (8) | −0.0037 (7) | −0.0020 (8) |
N7 | 0.0252 (10) | 0.0311 (11) | 0.0166 (10) | 0.0003 (8) | −0.0045 (8) | −0.0024 (8) |
N8 | 0.0253 (11) | 0.0384 (12) | 0.0199 (11) | 0.0036 (9) | −0.0009 (8) | −0.0055 (9) |
N9 | 0.0238 (10) | 0.0169 (10) | 0.0230 (10) | −0.0004 (8) | −0.0052 (8) | −0.0024 (8) |
N10 | 0.0220 (10) | 0.0206 (10) | 0.0176 (10) | −0.0018 (8) | −0.0032 (8) | −0.0006 (8) |
N11 | 0.0209 (10) | 0.0243 (10) | 0.0193 (10) | 0.0012 (8) | −0.0009 (8) | −0.0033 (8) |
N12 | 0.0214 (10) | 0.0191 (10) | 0.0177 (10) | 0.0017 (7) | −0.0034 (7) | −0.0005 (7) |
N13 | 0.0249 (10) | 0.0195 (10) | 0.0193 (10) | −0.0010 (8) | −0.0012 (8) | 0.0012 (8) |
N14 | 0.0231 (10) | 0.0234 (10) | 0.0219 (11) | −0.0024 (8) | −0.0018 (8) | 0.0008 (8) |
N15 | 0.0201 (9) | 0.0160 (9) | 0.0185 (10) | 0.0004 (7) | −0.0019 (7) | 0.0008 (7) |
N16 | 0.0194 (9) | 0.0151 (9) | 0.0173 (9) | −0.0002 (7) | −0.0019 (7) | 0.0009 (7) |
N17 | 0.0189 (9) | 0.0159 (9) | 0.0186 (10) | −0.0006 (7) | −0.0033 (7) | 0.0021 (7) |
N18 | 0.0213 (10) | 0.0182 (10) | 0.0172 (10) | 0.0002 (7) | −0.0028 (7) | 0.0024 (7) |
N19 | 0.0231 (10) | 0.0197 (10) | 0.0202 (10) | 0.0026 (8) | −0.0057 (8) | −0.0028 (8) |
N20 | 0.0213 (10) | 0.0186 (10) | 0.0180 (10) | 0.0010 (7) | −0.0048 (7) | 0.0002 (7) |
N21 | 0.0220 (10) | 0.0158 (9) | 0.0184 (10) | −0.0023 (7) | −0.0034 (7) | −0.0010 (7) |
N22 | 0.0244 (10) | 0.0153 (9) | 0.0213 (10) | 0.0002 (7) | −0.0041 (8) | −0.0023 (7) |
N23 | 0.0211 (10) | 0.0199 (10) | 0.0226 (10) | −0.0024 (8) | −0.0048 (8) | 0.0009 (8) |
N24 | 0.0228 (10) | 0.0206 (10) | 0.0261 (11) | −0.0040 (8) | −0.0043 (8) | 0.0012 (8) |
N25 | 0.0231 (11) | 0.0275 (11) | 0.0336 (12) | −0.0024 (8) | 0.0004 (9) | 0.0010 (9) |
N26 | 0.0226 (10) | 0.0284 (12) | 0.0370 (13) | −0.0009 (9) | 0.0017 (9) | −0.0009 (9) |
N27 | 0.0215 (10) | 0.0183 (10) | 0.0230 (11) | −0.0019 (8) | −0.0036 (8) | 0.0012 (8) |
N28 | 0.0267 (10) | 0.0179 (10) | 0.0236 (11) | −0.0020 (8) | −0.0058 (8) | 0.0004 (8) |
C1 | 0.0190 (11) | 0.0207 (12) | 0.0210 (12) | 0.0021 (9) | −0.0017 (9) | 0.0018 (9) |
C2 | 0.0266 (12) | 0.0251 (12) | 0.0207 (12) | 0.0055 (10) | −0.0012 (9) | 0.0002 (10) |
C3 | 0.0389 (15) | 0.0270 (13) | 0.0228 (13) | 0.0072 (11) | −0.0062 (11) | −0.0012 (10) |
C4 | 0.0501 (17) | 0.0375 (16) | 0.0241 (14) | 0.0139 (13) | −0.0109 (12) | −0.0112 (11) |
C5 | 0.0525 (18) | 0.0486 (18) | 0.0172 (13) | 0.0188 (14) | −0.0050 (12) | 0.0013 (12) |
C6 | 0.0491 (17) | 0.0377 (16) | 0.0266 (15) | 0.0101 (13) | −0.0018 (12) | 0.0093 (12) |
C7 | 0.0343 (14) | 0.0287 (14) | 0.0246 (13) | 0.0018 (11) | −0.0013 (10) | 0.0054 (10) |
C8 | 0.0267 (12) | 0.0271 (13) | 0.0168 (12) | 0.0002 (10) | −0.0030 (9) | −0.0006 (9) |
C9 | 0.0286 (13) | 0.0310 (14) | 0.0193 (12) | 0.0047 (10) | −0.0016 (10) | 0.0000 (10) |
C10 | 0.0303 (14) | 0.062 (2) | 0.0260 (14) | 0.0050 (13) | −0.0055 (11) | −0.0115 (13) |
C11 | 0.0390 (16) | 0.077 (2) | 0.0253 (15) | 0.0158 (15) | −0.0040 (12) | −0.0189 (15) |
C12 | 0.0308 (14) | 0.068 (2) | 0.0244 (14) | 0.0133 (14) | −0.0003 (11) | −0.0034 (13) |
C13 | 0.0301 (14) | 0.0504 (18) | 0.0296 (15) | 0.0027 (12) | −0.0047 (11) | 0.0001 (13) |
C14 | 0.0324 (14) | 0.0317 (14) | 0.0265 (14) | 0.0002 (11) | −0.0046 (11) | −0.0010 (11) |
C15 | 0.0273 (12) | 0.0222 (12) | 0.0273 (13) | 0.0009 (10) | −0.0055 (10) | −0.0067 (10) |
C16 | 0.0398 (15) | 0.0215 (13) | 0.0374 (15) | −0.0085 (11) | −0.0144 (12) | 0.0031 (11) |
C17 | 0.0218 (12) | 0.0229 (12) | 0.0288 (13) | 0.0036 (9) | −0.0076 (10) | −0.0041 (10) |
C18 | 0.0221 (12) | 0.0247 (12) | 0.0230 (12) | −0.0010 (9) | −0.0052 (9) | −0.0039 (9) |
C19 | 0.0231 (12) | 0.0199 (12) | 0.0230 (12) | 0.0011 (9) | −0.0019 (9) | −0.0017 (9) |
C20 | 0.0242 (12) | 0.0256 (13) | 0.0299 (14) | 0.0046 (10) | 0.0036 (10) | −0.0037 (10) |
C21 | 0.0390 (16) | 0.0505 (19) | 0.0416 (18) | −0.0133 (14) | 0.0116 (13) | −0.0213 (14) |
C22 | 0.059 (2) | 0.064 (2) | 0.046 (2) | −0.0138 (17) | 0.0161 (16) | −0.0310 (17) |
C23 | 0.0473 (19) | 0.0483 (19) | 0.055 (2) | 0.0007 (15) | 0.0262 (16) | −0.0159 (16) |
C24 | 0.0222 (14) | 0.056 (2) | 0.056 (2) | 0.0024 (13) | 0.0082 (13) | −0.0007 (16) |
C25 | 0.0299 (14) | 0.0440 (17) | 0.0373 (16) | 0.0011 (12) | 0.0000 (12) | −0.0033 (13) |
C26 | 0.0200 (11) | 0.0180 (11) | 0.0163 (11) | 0.0015 (9) | 0.0001 (8) | −0.0004 (9) |
C27 | 0.0181 (11) | 0.0205 (11) | 0.0183 (12) | 0.0020 (9) | −0.0004 (9) | 0.0016 (9) |
C28 | 0.0221 (12) | 0.0218 (12) | 0.0224 (12) | −0.0006 (9) | −0.0026 (9) | 0.0001 (9) |
C29 | 0.0247 (12) | 0.0292 (13) | 0.0232 (13) | 0.0021 (10) | −0.0044 (10) | 0.0021 (10) |
C30 | 0.0304 (13) | 0.0245 (13) | 0.0247 (13) | 0.0059 (10) | −0.0003 (10) | 0.0066 (10) |
C31 | 0.0331 (13) | 0.0168 (12) | 0.0273 (13) | −0.0015 (10) | −0.0017 (10) | 0.0002 (10) |
C32 | 0.0232 (12) | 0.0220 (12) | 0.0196 (12) | −0.0019 (9) | −0.0012 (9) | −0.0005 (9) |
C33 | 0.0225 (11) | 0.0170 (11) | 0.0160 (11) | 0.0004 (9) | −0.0045 (9) | 0.0002 (8) |
C34 | 0.0270 (12) | 0.0215 (12) | 0.0200 (12) | 0.0061 (9) | −0.0067 (9) | −0.0026 (9) |
C35 | 0.0280 (14) | 0.0404 (16) | 0.0558 (19) | 0.0068 (12) | −0.0143 (13) | −0.0271 (14) |
C36 | 0.0302 (16) | 0.064 (2) | 0.082 (3) | 0.0179 (15) | −0.0168 (16) | −0.0430 (19) |
C37 | 0.0458 (18) | 0.0438 (18) | 0.069 (2) | 0.0206 (14) | −0.0223 (16) | −0.0329 (16) |
C38 | 0.0453 (17) | 0.0255 (14) | 0.0466 (18) | 0.0060 (12) | −0.0143 (13) | −0.0144 (12) |
C39 | 0.0327 (14) | 0.0235 (13) | 0.0328 (14) | 0.0035 (10) | −0.0071 (11) | −0.0059 (10) |
C40 | 0.0210 (11) | 0.0256 (12) | 0.0211 (12) | −0.0004 (9) | −0.0028 (9) | −0.0044 (9) |
C41 | 0.0246 (12) | 0.0253 (12) | 0.0213 (12) | 0.0009 (9) | −0.0057 (9) | −0.0046 (9) |
C42 | 0.0289 (14) | 0.0333 (15) | 0.0379 (16) | 0.0045 (11) | 0.0036 (11) | −0.0028 (12) |
C43 | 0.0333 (15) | 0.0363 (16) | 0.0451 (17) | 0.0135 (12) | −0.0023 (12) | −0.0080 (13) |
C44 | 0.0429 (15) | 0.0240 (13) | 0.0295 (14) | 0.0064 (11) | −0.0123 (11) | −0.0059 (10) |
C45 | 0.0319 (13) | 0.0263 (13) | 0.0288 (14) | −0.0009 (10) | −0.0097 (11) | −0.0008 (10) |
C46 | 0.0216 (12) | 0.0284 (13) | 0.0264 (13) | 0.0016 (10) | −0.0050 (10) | −0.0015 (10) |
C47 | 0.0257 (13) | 0.0202 (13) | 0.0556 (18) | −0.0052 (10) | −0.0094 (12) | 0.0073 (12) |
C48 | 0.0484 (16) | 0.0225 (13) | 0.0221 (13) | −0.0022 (11) | −0.0069 (11) | 0.0045 (10) |
C49 | 0.0321 (15) | 0.0516 (18) | 0.0414 (17) | 0.0023 (13) | −0.0129 (12) | −0.0205 (14) |
C50 | 0.0365 (14) | 0.0312 (14) | 0.0238 (13) | −0.0066 (11) | 0.0003 (11) | −0.0001 (10) |
Zr1A | 0.01933 (11) | 0.01475 (11) | 0.01675 (12) | −0.00050 (8) | −0.00290 (8) | −0.00006 (8) |
Zr2A | 0.01831 (11) | 0.01878 (12) | 0.02023 (12) | −0.00096 (8) | −0.00181 (8) | −0.00063 (8) |
N1A | 0.0230 (10) | 0.0208 (10) | 0.0223 (11) | −0.0006 (8) | −0.0028 (8) | −0.0013 (8) |
N2A | 0.0230 (10) | 0.0193 (10) | 0.0228 (11) | −0.0008 (8) | −0.0034 (8) | −0.0001 (8) |
N3A | 0.0310 (11) | 0.0209 (10) | 0.0190 (10) | −0.0033 (8) | −0.0033 (8) | 0.0024 (8) |
N4A | 0.0341 (11) | 0.0216 (10) | 0.0202 (10) | −0.0023 (8) | −0.0050 (8) | 0.0025 (8) |
N5A | 0.0251 (10) | 0.0242 (10) | 0.0208 (11) | −0.0012 (8) | −0.0021 (8) | −0.0013 (8) |
N6A | 0.0239 (10) | 0.0213 (10) | 0.0195 (10) | −0.0006 (8) | −0.0037 (8) | −0.0008 (8) |
N7A | 0.0269 (11) | 0.0290 (11) | 0.0199 (11) | −0.0036 (8) | −0.0053 (8) | 0.0000 (8) |
N8A | 0.0275 (11) | 0.0275 (11) | 0.0203 (11) | −0.0016 (8) | −0.0036 (8) | 0.0006 (8) |
N9A | 0.0261 (11) | 0.0213 (10) | 0.0360 (12) | 0.0017 (8) | −0.0102 (9) | −0.0048 (9) |
N10A | 0.0243 (10) | 0.0257 (11) | 0.0183 (10) | −0.0004 (8) | −0.0025 (8) | 0.0034 (8) |
N11A | 0.0248 (10) | 0.0194 (10) | 0.0244 (11) | 0.0002 (8) | −0.0041 (8) | 0.0029 (8) |
N12A | 0.0221 (10) | 0.0172 (9) | 0.0226 (10) | 0.0000 (8) | −0.0034 (8) | 0.0011 (8) |
N13A | 0.0215 (10) | 0.0206 (10) | 0.0189 (10) | 0.0014 (8) | −0.0030 (8) | 0.0024 (8) |
N14A | 0.0226 (10) | 0.0203 (10) | 0.0221 (10) | 0.0018 (8) | −0.0034 (8) | 0.0034 (8) |
N15A | 0.0261 (10) | 0.0221 (10) | 0.0206 (11) | 0.0004 (8) | −0.0023 (8) | −0.0018 (8) |
N16A | 0.0242 (10) | 0.0193 (10) | 0.0181 (10) | 0.0008 (8) | −0.0020 (8) | −0.0010 (8) |
N17A | 0.0235 (10) | 0.0224 (10) | 0.0205 (10) | −0.0013 (8) | −0.0001 (8) | −0.0004 (8) |
N18A | 0.0253 (10) | 0.0240 (10) | 0.0210 (10) | −0.0015 (8) | −0.0005 (8) | −0.0006 (8) |
N19A | 0.0233 (10) | 0.0215 (10) | 0.0199 (10) | 0.0040 (8) | −0.0034 (8) | −0.0011 (8) |
N20A | 0.0206 (9) | 0.0197 (10) | 0.0191 (10) | 0.0009 (8) | −0.0031 (7) | 0.0000 (8) |
N21A | 0.0237 (10) | 0.0162 (9) | 0.0184 (10) | −0.0011 (7) | −0.0013 (8) | −0.0010 (7) |
N22A | 0.0247 (10) | 0.0162 (10) | 0.0221 (10) | −0.0003 (8) | −0.0013 (8) | −0.0004 (8) |
N23A | 0.0218 (10) | 0.0273 (11) | 0.0217 (10) | 0.0002 (8) | −0.0047 (8) | −0.0024 (8) |
N24A | 0.0230 (10) | 0.0272 (11) | 0.0255 (11) | −0.0025 (8) | −0.0037 (8) | −0.0010 (8) |
N25A | 0.0219 (11) | 0.0398 (13) | 0.0361 (13) | −0.0011 (9) | 0.0028 (9) | −0.0003 (10) |
N26A | 0.0264 (11) | 0.0380 (13) | 0.0398 (14) | 0.0035 (10) | 0.0010 (10) | −0.0021 (10) |
N27A | 0.0254 (11) | 0.0210 (10) | 0.0251 (11) | −0.0028 (8) | 0.0018 (8) | −0.0009 (8) |
N28A | 0.0351 (12) | 0.0259 (11) | 0.0222 (11) | −0.0014 (9) | −0.0009 (9) | −0.0008 (8) |
C1A | 0.0193 (11) | 0.0208 (12) | 0.0198 (12) | 0.0008 (9) | −0.0006 (9) | −0.0001 (9) |
C21A | 0.0334 (14) | 0.0254 (13) | 0.0323 (14) | −0.0003 (10) | −0.0106 (11) | 0.0031 (11) |
C2A | 0.0247 (12) | 0.0291 (13) | 0.0185 (12) | 0.0017 (10) | −0.0009 (9) | −0.0029 (10) |
C3A | 0.0326 (14) | 0.0317 (14) | 0.0269 (14) | 0.0015 (11) | −0.0051 (11) | −0.0056 (11) |
C4A | 0.0403 (16) | 0.0453 (17) | 0.0271 (15) | 0.0043 (13) | −0.0079 (12) | −0.0149 (12) |
C5A | 0.0455 (17) | 0.061 (2) | 0.0195 (14) | 0.0090 (14) | −0.0066 (12) | −0.0062 (13) |
C6A | 0.0524 (18) | 0.0445 (17) | 0.0233 (14) | 0.0025 (14) | −0.0034 (12) | 0.0061 (12) |
C7A | 0.0385 (15) | 0.0324 (14) | 0.0221 (13) | −0.0022 (11) | −0.0040 (11) | 0.0006 (10) |
C8A | 0.0261 (12) | 0.0195 (11) | 0.0188 (12) | 0.0026 (9) | −0.0025 (9) | −0.0009 (9) |
C9A | 0.0276 (12) | 0.0204 (12) | 0.0205 (12) | −0.0003 (9) | 0.0004 (9) | −0.0035 (9) |
C10A | 0.0295 (13) | 0.0290 (13) | 0.0222 (13) | −0.0020 (10) | −0.0020 (10) | −0.0022 (10) |
C11A | 0.0387 (15) | 0.0291 (14) | 0.0221 (13) | −0.0030 (11) | 0.0012 (11) | −0.0011 (10) |
C12A | 0.0374 (15) | 0.0314 (14) | 0.0307 (15) | −0.0107 (11) | 0.0041 (11) | −0.0046 (11) |
C13A | 0.0337 (15) | 0.0410 (16) | 0.0345 (16) | −0.0110 (12) | −0.0048 (12) | −0.0074 (12) |
C14A | 0.0374 (14) | 0.0344 (14) | 0.0222 (13) | −0.0081 (11) | −0.0067 (11) | −0.0011 (11) |
C15A | 0.0333 (14) | 0.0194 (12) | 0.0409 (16) | −0.0009 (10) | −0.0082 (11) | −0.0026 (11) |
C16A | 0.0327 (14) | 0.0274 (14) | 0.0397 (16) | −0.0044 (11) | −0.0105 (12) | 0.0008 (11) |
C17A | 0.0265 (13) | 0.0297 (14) | 0.0344 (15) | 0.0069 (10) | −0.0106 (11) | −0.0084 (11) |
C18A | 0.0228 (12) | 0.0250 (13) | 0.0340 (14) | −0.0027 (10) | −0.0062 (10) | −0.0030 (10) |
C19A | 0.0215 (11) | 0.0220 (12) | 0.0211 (12) | 0.0025 (9) | −0.0019 (9) | 0.0010 (9) |
C20A | 0.0227 (12) | 0.0230 (12) | 0.0251 (13) | 0.0030 (9) | −0.0017 (9) | 0.0035 (10) |
C22A | 0.0415 (16) | 0.0236 (13) | 0.0441 (17) | 0.0009 (11) | −0.0124 (13) | 0.0040 (12) |
C23A | 0.0391 (15) | 0.0282 (14) | 0.0322 (15) | 0.0084 (11) | −0.0065 (11) | 0.0094 (11) |
C24A | 0.0304 (13) | 0.0350 (14) | 0.0249 (13) | 0.0061 (11) | −0.0063 (10) | 0.0030 (11) |
C25A | 0.0269 (12) | 0.0253 (13) | 0.0235 (13) | 0.0032 (10) | −0.0028 (10) | 0.0011 (10) |
C26A | 0.0264 (12) | 0.0169 (11) | 0.0208 (12) | 0.0012 (9) | −0.0014 (9) | −0.0009 (9) |
C27A | 0.0327 (13) | 0.0196 (12) | 0.0241 (13) | 0.0036 (10) | 0.0023 (10) | 0.0000 (10) |
C28A | 0.0340 (15) | 0.0561 (19) | 0.0262 (14) | 0.0110 (13) | −0.0040 (11) | 0.0015 (13) |
C29A | 0.0386 (17) | 0.068 (2) | 0.0385 (18) | 0.0253 (15) | 0.0031 (13) | 0.0069 (15) |
C30A | 0.067 (2) | 0.0395 (17) | 0.0324 (17) | 0.0182 (15) | 0.0127 (15) | −0.0022 (13) |
C31A | 0.062 (2) | 0.0388 (17) | 0.0293 (16) | −0.0066 (14) | 0.0055 (14) | −0.0111 (12) |
C32A | 0.0424 (16) | 0.0304 (14) | 0.0293 (15) | −0.0091 (12) | 0.0031 (12) | −0.0091 (11) |
C33A | 0.0252 (12) | 0.0190 (11) | 0.0151 (11) | 0.0007 (9) | −0.0009 (9) | 0.0018 (9) |
C34A | 0.0293 (12) | 0.0196 (12) | 0.0163 (12) | 0.0043 (9) | −0.0004 (9) | 0.0011 (9) |
C35A | 0.0363 (15) | 0.0374 (16) | 0.0528 (19) | 0.0117 (12) | −0.0179 (13) | −0.0224 (14) |
C36A | 0.0355 (16) | 0.0447 (18) | 0.056 (2) | 0.0209 (13) | −0.0160 (14) | −0.0208 (15) |
C37A | 0.0465 (16) | 0.0230 (13) | 0.0298 (14) | 0.0116 (11) | 0.0046 (12) | −0.0012 (11) |
C38A | 0.0422 (17) | 0.0196 (14) | 0.070 (2) | −0.0014 (12) | 0.0068 (15) | −0.0105 (13) |
C39A | 0.0274 (14) | 0.0234 (14) | 0.061 (2) | −0.0012 (11) | 0.0053 (13) | −0.0091 (13) |
C40A | 0.0197 (12) | 0.0338 (14) | 0.0247 (13) | 0.0040 (10) | −0.0045 (9) | −0.0050 (10) |
C41A | 0.0253 (12) | 0.0331 (14) | 0.0239 (13) | 0.0057 (10) | −0.0079 (10) | −0.0065 (10) |
C42A | 0.0314 (14) | 0.0413 (16) | 0.0315 (15) | 0.0109 (12) | −0.0023 (11) | −0.0063 (12) |
C43A | 0.0370 (15) | 0.0473 (18) | 0.0342 (16) | 0.0177 (13) | −0.0040 (12) | −0.0093 (13) |
C44A | 0.0453 (16) | 0.0329 (15) | 0.0346 (15) | 0.0105 (12) | −0.0181 (13) | −0.0108 (12) |
C45A | 0.0328 (14) | 0.0328 (15) | 0.0386 (16) | 0.0030 (11) | −0.0111 (12) | −0.0039 (12) |
C46A | 0.0279 (13) | 0.0332 (14) | 0.0340 (15) | 0.0083 (11) | −0.0053 (11) | −0.0058 (11) |
C47A | 0.0282 (14) | 0.0276 (14) | 0.0529 (18) | −0.0076 (11) | 0.0006 (12) | 0.0003 (12) |
C48A | 0.0554 (18) | 0.0248 (13) | 0.0247 (14) | −0.0030 (12) | 0.0014 (12) | 0.0016 (10) |
C49A | 0.0457 (17) | 0.0542 (19) | 0.0311 (16) | −0.0053 (14) | −0.0043 (13) | −0.0134 (13) |
C50A | 0.0453 (16) | 0.0364 (15) | 0.0255 (14) | −0.0032 (12) | 0.0039 (12) | −0.0021 (11) |
Cl1 | 0.077 (2) | 0.0678 (19) | 0.0477 (17) | 0.0210 (15) | 0.0134 (15) | 0.0055 (15) |
Cl2 | 0.061 (2) | 0.0524 (16) | 0.0445 (15) | −0.0176 (14) | 0.0021 (13) | −0.0008 (13) |
C25S | 0.048 (6) | 0.051 (6) | 0.040 (5) | 0.011 (5) | −0.010 (5) | −0.002 (4) |
Cl3 | 0.0656 (19) | 0.0556 (18) | 0.0608 (16) | 0.0213 (14) | −0.0219 (13) | −0.0144 (14) |
Cl4 | 0.077 (2) | 0.157 (4) | 0.057 (2) | 0.022 (2) | −0.0135 (16) | −0.049 (2) |
C26S | 0.044 (6) | 0.079 (8) | 0.078 (8) | 0.021 (5) | −0.008 (5) | −0.035 (7) |
C1S | 0.0385 (16) | 0.0365 (16) | 0.058 (2) | 0.0031 (13) | −0.0189 (14) | −0.0094 (14) |
C2S | 0.0341 (15) | 0.0507 (19) | 0.0380 (17) | −0.0108 (13) | −0.0093 (12) | 0.0028 (14) |
C3S | 0.0302 (15) | 0.055 (2) | 0.0495 (19) | 0.0025 (13) | −0.0126 (13) | −0.0191 (15) |
C4S | 0.0496 (19) | 0.0336 (17) | 0.084 (3) | −0.0050 (14) | −0.0389 (19) | −0.0006 (17) |
C5S | 0.0379 (17) | 0.082 (3) | 0.0431 (19) | −0.0263 (17) | −0.0168 (14) | 0.0194 (18) |
C6S | 0.0308 (15) | 0.075 (2) | 0.0408 (18) | −0.0004 (15) | −0.0075 (13) | −0.0202 (17) |
C7S | 0.042 (3) | 0.068 (4) | 0.070 (4) | 0.005 (3) | −0.027 (3) | 0.010 (3) |
C8S | 0.049 (5) | 0.083 (5) | 0.066 (5) | −0.007 (4) | −0.029 (4) | 0.008 (4) |
C9S | 0.039 (3) | 0.054 (3) | 0.059 (3) | −0.001 (2) | −0.022 (2) | −0.016 (2) |
C10S | 0.043 (3) | 0.062 (3) | 0.061 (3) | −0.014 (2) | −0.022 (2) | 0.006 (2) |
C11S | 0.033 (2) | 0.081 (3) | 0.045 (3) | −0.005 (2) | 0.000 (2) | −0.012 (2) |
C12S | 0.028 (3) | 0.096 (6) | 0.085 (5) | 0.005 (3) | −0.011 (3) | −0.005 (4) |
C13S | 0.050 (4) | 0.033 (3) | 0.039 (4) | 0.005 (3) | 0.003 (3) | 0.000 (3) |
C14S | 0.034 (4) | 0.040 (5) | 0.044 (5) | −0.005 (3) | −0.002 (3) | 0.005 (4) |
C15S | 0.041 (4) | 0.042 (5) | 0.030 (4) | −0.013 (4) | −0.003 (3) | 0.000 (3) |
C16S | 0.050 (7) | 0.048 (8) | 0.054 (9) | −0.008 (6) | 0.007 (6) | −0.005 (6) |
C17S | 0.046 (5) | 0.034 (4) | 0.037 (5) | 0.008 (3) | −0.001 (4) | −0.002 (3) |
C18S | 0.060 (6) | 0.031 (4) | 0.023 (5) | 0.010 (4) | 0.002 (4) | 0.000 (3) |
Zr1—N2 | 2.2935 (18) | N10A—C18A | 1.479 (3) |
Zr1—N6 | 2.3340 (19) | N11A—N12A | 1.327 (3) |
Zr1—N9 | 1.9798 (19) | N11A—C19A | 1.343 (3) |
Zr1—N10 | 2.4073 (19) | N12A—N13A | 1.325 (3) |
Zr1—N12 | 2.3829 (18) | N13A—N14A | 1.335 (3) |
Zr1—N16 | 2.3741 (18) | N14A—C19A | 1.332 (3) |
Zr1—N20 | 2.3699 (19) | N15A—N16A | 1.326 (3) |
Zr2—N13 | 2.3115 (19) | N15A—C26A | 1.337 (3) |
Zr2—N17 | 2.3085 (17) | N16A—N17A | 1.319 (3) |
Zr2—N21 | 2.3227 (18) | N17A—N18A | 1.331 (3) |
Zr2—N23 | 2.3027 (19) | N18A—C26A | 1.336 (3) |
Zr2—N24 | 2.2238 (19) | N19A—N20A | 1.324 (3) |
Zr2—N27 | 2.3218 (19) | N19A—C33A | 1.337 (3) |
Zr2—N28 | 1.975 (2) | N20A—N21A | 1.324 (3) |
N1—N2 | 1.343 (3) | N21A—N22A | 1.333 (3) |
N1—C1 | 1.332 (3) | N22A—C33A | 1.332 (3) |
N2—N3 | 1.328 (3) | N23A—N24A | 1.350 (3) |
N3—N4 | 1.328 (3) | N23A—C40A | 1.338 (3) |
N4—C1 | 1.343 (3) | N24A—N25A | 1.305 (3) |
N5—N6 | 1.341 (3) | N25A—N26A | 1.332 (3) |
N5—C8 | 1.327 (3) | N26A—C40A | 1.347 (3) |
N6—N7 | 1.333 (3) | N27A—H27A | 0.849 (16) |
N7—N8 | 1.317 (3) | N27A—C47A | 1.485 (3) |
N8—C8 | 1.347 (3) | N27A—C48A | 1.486 (3) |
N9—C15 | 1.463 (3) | N28A—C49A | 1.461 (3) |
N9—C16 | 1.449 (3) | N28A—C50A | 1.461 (3) |
N10—H10 | 0.847 (16) | C1A—C2A | 1.472 (3) |
N10—C17 | 1.484 (3) | C21A—H21A | 0.9500 |
N10—C18 | 1.474 (3) | C21A—C20A | 1.386 (3) |
N11—N12 | 1.328 (3) | C21A—C22A | 1.382 (3) |
N11—C19 | 1.341 (3) | C2A—C3A | 1.388 (3) |
N12—N13 | 1.316 (3) | C2A—C7A | 1.394 (3) |
N13—N14 | 1.328 (3) | C3A—H3A | 0.9500 |
N14—C19 | 1.336 (3) | C3A—C4A | 1.381 (4) |
N15—N16 | 1.332 (2) | C4A—H4A | 0.9500 |
N15—C26 | 1.342 (3) | C4A—C5A | 1.376 (4) |
N16—N17 | 1.325 (2) | C5A—H5A | 0.9500 |
N17—N18 | 1.326 (2) | C5A—C6A | 1.377 (4) |
N18—C26 | 1.335 (3) | C6A—H6A | 0.9500 |
N19—N20 | 1.325 (3) | C6A—C7A | 1.393 (4) |
N19—C33 | 1.338 (3) | C7A—H7A | 0.9500 |
N20—N21 | 1.325 (2) | C8A—C9A | 1.470 (3) |
N21—N22 | 1.336 (3) | C9A—C10A | 1.389 (3) |
N22—C33 | 1.333 (3) | C9A—C14A | 1.391 (3) |
N23—N24 | 1.349 (3) | C10A—H10C | 0.9500 |
N23—C40 | 1.338 (3) | C10A—C11A | 1.384 (3) |
N24—N25 | 1.307 (3) | C11A—H11A | 0.9500 |
N25—N26 | 1.331 (3) | C11A—C12A | 1.379 (4) |
N26—C40 | 1.348 (3) | C12A—H12A | 0.9500 |
N27—H27 | 0.843 (16) | C12A—C13A | 1.375 (4) |
N27—C47 | 1.485 (3) | C13A—H13A | 0.9500 |
N27—C48 | 1.484 (3) | C13A—C14A | 1.390 (4) |
N28—C49 | 1.457 (3) | C14A—H14A | 0.9500 |
N28—C50 | 1.463 (3) | C15A—H15D | 0.9800 |
C1—C2 | 1.469 (3) | C15A—H15E | 0.9800 |
C2—C3 | 1.386 (4) | C15A—H15F | 0.9800 |
C2—C7 | 1.394 (3) | C16A—H16D | 0.9800 |
C3—H3 | 0.9500 | C16A—H16E | 0.9800 |
C3—C4 | 1.387 (4) | C16A—H16F | 0.9800 |
C4—H4 | 0.9500 | C17A—H17D | 0.9800 |
C4—C5 | 1.385 (4) | C17A—H17E | 0.9800 |
C5—H5 | 0.9500 | C17A—H17F | 0.9800 |
C5—C6 | 1.374 (4) | C18A—H18D | 0.9800 |
C6—H6 | 0.9500 | C18A—H18E | 0.9800 |
C6—C7 | 1.387 (4) | C18A—H18F | 0.9800 |
C7—H7 | 0.9500 | C19A—C20A | 1.467 (3) |
C8—C9 | 1.459 (3) | C20A—C25A | 1.389 (3) |
C9—C10 | 1.392 (4) | C22A—H22A | 0.9500 |
C9—C14 | 1.389 (3) | C22A—C23A | 1.385 (4) |
C10—H10A | 0.9500 | C23A—H23A | 0.9500 |
C10—C11 | 1.380 (4) | C23A—C24A | 1.379 (4) |
C11—H11 | 0.9500 | C24A—H24A | 0.9500 |
C11—C12 | 1.377 (4) | C24A—C25A | 1.389 (3) |
C12—H12 | 0.9500 | C25A—H25A | 0.9500 |
C12—C13 | 1.384 (4) | C26A—C27A | 1.466 (3) |
C13—H13 | 0.9500 | C27A—C28A | 1.380 (4) |
C13—C14 | 1.379 (4) | C27A—C32A | 1.386 (4) |
C14—H14 | 0.9500 | C28A—H28A | 0.9500 |
C15—H15A | 0.9800 | C28A—C29A | 1.384 (4) |
C15—H15B | 0.9800 | C29A—H29A | 0.9500 |
C15—H15C | 0.9800 | C29A—C30A | 1.374 (5) |
C16—H16A | 0.9800 | C30A—H30A | 0.9500 |
C16—H16B | 0.9800 | C30A—C31A | 1.378 (5) |
C16—H16C | 0.9800 | C31A—H31A | 0.9500 |
C17—H17A | 0.9800 | C31A—C32A | 1.383 (4) |
C17—H17B | 0.9800 | C32A—H32A | 0.9500 |
C17—H17C | 0.9800 | C33A—C34A | 1.472 (3) |
C18—H18A | 0.9800 | C34A—C35A | 1.370 (4) |
C18—H18B | 0.9800 | C34A—C39A | 1.386 (4) |
C18—H18C | 0.9800 | C35A—H35A | 0.9500 |
C19—C20 | 1.475 (3) | C35A—C36A | 1.390 (4) |
C20—C21 | 1.384 (4) | C36A—H36A | 0.9500 |
C20—C25 | 1.390 (4) | C36A—C37A | 1.367 (4) |
C21—H21 | 0.9500 | C37A—H37A | 0.9500 |
C21—C22 | 1.389 (4) | C37A—C38A | 1.369 (4) |
C22—H22 | 0.9500 | C38A—H38A | 0.9500 |
C22—C23 | 1.365 (5) | C38A—C39A | 1.391 (4) |
C23—H23 | 0.9500 | C39A—H39A | 0.9500 |
C23—C24 | 1.382 (5) | C40A—C41A | 1.462 (4) |
C24—H24 | 0.9500 | C41A—C42A | 1.392 (3) |
C24—C25 | 1.381 (4) | C41A—C46A | 1.385 (4) |
C25—H25 | 0.9500 | C42A—H42A | 0.9500 |
C26—C27 | 1.464 (3) | C42A—C43A | 1.371 (4) |
C27—C28 | 1.396 (3) | C43A—H43A | 0.9500 |
C27—C32 | 1.391 (3) | C43A—C44A | 1.384 (4) |
C28—H28 | 0.9500 | C44A—H44A | 0.9500 |
C28—C29 | 1.381 (3) | C44A—C45A | 1.380 (4) |
C29—H29 | 0.9500 | C45A—H45A | 0.9500 |
C29—C30 | 1.382 (3) | C45A—C46A | 1.384 (4) |
C30—H30 | 0.9500 | C46A—H46A | 0.9500 |
C30—C31 | 1.386 (3) | C47A—H47D | 0.9800 |
C31—H31 | 0.9500 | C47A—H47E | 0.9800 |
C31—C32 | 1.381 (3) | C47A—H47F | 0.9800 |
C32—H32 | 0.9500 | C48A—H48D | 0.9800 |
C33—C34 | 1.470 (3) | C48A—H48E | 0.9800 |
C34—C35 | 1.379 (4) | C48A—H48F | 0.9800 |
C34—C39 | 1.386 (3) | C49A—H49D | 0.9800 |
C35—H35 | 0.9500 | C49A—H49E | 0.9800 |
C35—C36 | 1.388 (4) | C49A—H49F | 0.9800 |
C36—H36 | 0.9500 | C50A—H50D | 0.9800 |
C36—C37 | 1.373 (4) | C50A—H50E | 0.9800 |
C37—H37 | 0.9500 | C50A—H50F | 0.9800 |
C37—C38 | 1.368 (4) | Cl1—C25S | 1.736 (11) |
C38—H38 | 0.9500 | Cl2—C25S | 1.732 (11) |
C38—C39 | 1.384 (4) | C25S—H25B | 0.9900 |
C39—H39 | 0.9500 | C25S—H25C | 0.9900 |
C40—C41 | 1.466 (3) | Cl3—C26S | 1.735 (7) |
C41—C42 | 1.392 (3) | Cl4—C26S | 1.705 (7) |
C41—C46 | 1.392 (3) | C26S—H26A | 0.9900 |
C42—H42 | 0.9500 | C26S—H26B | 0.9900 |
C42—C43 | 1.379 (4) | C1S—H1S | 0.9500 |
C43—H43 | 0.9500 | C1S—C2S | 1.383 (4) |
C43—C44 | 1.377 (4) | C1S—C6S | 1.363 (5) |
C44—H44 | 0.9500 | C2S—H2S | 0.9500 |
C44—C45 | 1.384 (4) | C2S—C3S | 1.363 (4) |
C45—H45 | 0.9500 | C3S—H3S | 0.9500 |
C45—C46 | 1.380 (3) | C3S—C4S | 1.378 (5) |
C46—H46 | 0.9500 | C4S—H4S | 0.9500 |
C47—H47A | 0.9800 | C4S—C5S | 1.376 (5) |
C47—H47B | 0.9800 | C5S—H5S | 0.9500 |
C47—H47C | 0.9800 | C5S—C6S | 1.372 (5) |
C48—H48A | 0.9800 | C6S—H6S | 0.9500 |
C48—H48B | 0.9800 | C7S—H7S | 0.9500 |
C48—H48C | 0.9800 | C7S—C8S | 1.3900 |
C49—H49A | 0.9800 | C7S—C12S | 1.3900 |
C49—H49B | 0.9800 | C8S—H8S | 0.9500 |
C49—H49C | 0.9800 | C8S—C9S | 1.3900 |
C50—H50A | 0.9800 | C9S—H9S | 0.9500 |
C50—H50B | 0.9800 | C9S—C10S | 1.3900 |
C50—H50C | 0.9800 | C10S—H10S | 0.9500 |
Zr1A—N2A | 2.2856 (19) | C10S—C11S | 1.3900 |
Zr1A—N6A | 2.3073 (19) | C11S—H11S | 0.9500 |
Zr1A—N9A | 1.987 (2) | C11S—C12S | 1.3900 |
Zr1A—N10A | 2.4095 (19) | C12S—H12S | 0.9500 |
Zr1A—N12A | 2.3907 (18) | C13S—H13S | 0.9500 |
Zr1A—N16A | 2.3651 (19) | C13S—C14S | 1.3900 |
Zr1A—N20A | 2.3822 (19) | C13S—C18S | 1.3900 |
Zr2A—N13A | 2.2969 (18) | C14S—H14S | 0.9500 |
Zr2A—N17A | 2.336 (2) | C14S—C15S | 1.3900 |
Zr2A—N21A | 2.3166 (19) | C15S—H15S | 0.9500 |
Zr2A—N23A | 2.290 (2) | C15S—C16S | 1.3900 |
Zr2A—N24A | 2.214 (2) | C16S—H16S | 0.9500 |
Zr2A—N27A | 2.3145 (19) | C16S—C17S | 1.3900 |
Zr2A—N28A | 1.989 (2) | C17S—H17S | 0.9500 |
N1A—N2A | 1.338 (3) | C17S—C18S | 1.3900 |
N1A—C1A | 1.330 (3) | C18S—H18S | 0.9500 |
N2A—N3A | 1.325 (3) | C19S—H19S | 0.9500 |
N3A—N4A | 1.330 (3) | C19S—C20S | 1.3900 |
N4A—C1A | 1.337 (3) | C19S—C24S | 1.3900 |
N5A—N6A | 1.347 (3) | C20S—H20S | 0.9500 |
N5A—C8A | 1.332 (3) | C20S—C21S | 1.3900 |
N6A—N7A | 1.327 (3) | C21S—H21S | 0.9500 |
N7A—N8A | 1.323 (3) | C21S—C22S | 1.3900 |
N8A—C8A | 1.348 (3) | C22S—H22S | 0.9500 |
N9A—C15A | 1.450 (3) | C22S—C23S | 1.3900 |
N9A—C16A | 1.466 (3) | C23S—H23S | 0.9500 |
N10A—H10B | 0.847 (16) | C23S—C24S | 1.3900 |
N10A—C17A | 1.487 (3) | C24S—H24S | 0.9500 |
N2—Zr1—N6 | 134.97 (7) | C1A—N1A—N2A | 103.40 (18) |
N2—Zr1—N10 | 73.39 (6) | N1A—N2A—Zr1A | 123.14 (14) |
N2—Zr1—N12 | 70.76 (6) | N3A—N2A—Zr1A | 125.37 (15) |
N2—Zr1—N16 | 136.58 (6) | N3A—N2A—N1A | 111.47 (18) |
N2—Zr1—N20 | 80.56 (6) | N2A—N3A—N4A | 107.23 (18) |
N6—Zr1—N10 | 75.26 (6) | N3A—N4A—C1A | 106.12 (18) |
N6—Zr1—N12 | 141.40 (6) | C8A—N5A—N6A | 103.64 (18) |
N6—Zr1—N16 | 72.74 (6) | N5A—N6A—Zr1A | 121.77 (14) |
N6—Zr1—N20 | 73.79 (6) | N7A—N6A—Zr1A | 126.71 (14) |
N9—Zr1—N2 | 119.12 (7) | N7A—N6A—N5A | 110.71 (18) |
N9—Zr1—N6 | 90.53 (7) | N8A—N7A—N6A | 108.19 (18) |
N9—Zr1—N10 | 87.31 (7) | N7A—N8A—C8A | 105.85 (19) |
N9—Zr1—N12 | 99.17 (7) | C15A—N9A—Zr1A | 135.77 (17) |
N9—Zr1—N16 | 86.27 (7) | C15A—N9A—C16A | 110.9 (2) |
N9—Zr1—N20 | 160.32 (7) | C16A—N9A—Zr1A | 113.32 (15) |
N12—Zr1—N10 | 141.97 (6) | Zr1A—N10A—H10B | 97.7 (18) |
N16—Zr1—N10 | 147.26 (6) | C17A—N10A—Zr1A | 120.15 (14) |
N16—Zr1—N12 | 70.77 (6) | C17A—N10A—H10B | 104.6 (18) |
N20—Zr1—N10 | 99.73 (6) | C18A—N10A—Zr1A | 114.89 (15) |
N20—Zr1—N12 | 86.62 (6) | C18A—N10A—H10B | 109.3 (18) |
N20—Zr1—N16 | 77.86 (6) | C18A—N10A—C17A | 108.66 (18) |
N13—Zr2—N21 | 79.81 (7) | N12A—N11A—C19A | 104.34 (18) |
N13—Zr2—N27 | 94.79 (7) | N11A—N12A—Zr1A | 121.09 (14) |
N17—Zr2—N13 | 74.01 (6) | N13A—N12A—Zr1A | 129.15 (14) |
N17—Zr2—N21 | 77.41 (6) | N13A—N12A—N11A | 109.39 (17) |
N17—Zr2—N27 | 151.53 (6) | N12A—N13A—Zr2A | 135.17 (14) |
N23—Zr2—N13 | 89.81 (7) | N12A—N13A—N14A | 110.03 (17) |
N23—Zr2—N17 | 88.12 (6) | N14A—N13A—Zr2A | 112.03 (13) |
N23—Zr2—N21 | 164.03 (6) | C19A—N14A—N13A | 103.92 (18) |
N23—Zr2—N27 | 118.47 (7) | N16A—N15A—C26A | 104.48 (18) |
N24—Zr2—N13 | 94.29 (7) | N15A—N16A—Zr1A | 121.02 (14) |
N24—Zr2—N17 | 122.35 (7) | N17A—N16A—Zr1A | 129.28 (14) |
N24—Zr2—N21 | 157.26 (7) | N17A—N16A—N15A | 109.69 (18) |
N24—Zr2—N23 | 34.62 (6) | N16A—N17A—Zr2A | 137.44 (15) |
N24—Zr2—N27 | 83.88 (7) | N16A—N17A—N18A | 109.70 (18) |
N27—Zr2—N21 | 74.84 (6) | N18A—N17A—Zr2A | 112.34 (14) |
N28—Zr2—N13 | 155.40 (7) | N17A—N18A—C26A | 104.23 (18) |
N28—Zr2—N17 | 84.68 (7) | N20A—N19A—C33A | 104.74 (18) |
N28—Zr2—N21 | 83.74 (7) | N19A—N20A—Zr1A | 116.80 (14) |
N28—Zr2—N23 | 101.82 (7) | N21A—N20A—Zr1A | 133.03 (14) |
N28—Zr2—N24 | 107.64 (8) | N21A—N20A—N19A | 109.55 (18) |
N28—Zr2—N27 | 98.43 (7) | N20A—N21A—Zr2A | 132.39 (14) |
C1—N1—N2 | 103.28 (18) | N20A—N21A—N22A | 109.38 (18) |
N1—N2—Zr1 | 124.70 (14) | N22A—N21A—Zr2A | 117.53 (14) |
N3—N2—Zr1 | 123.62 (14) | C33A—N22A—N21A | 104.56 (18) |
N3—N2—N1 | 111.29 (17) | N24A—N23A—Zr2A | 69.52 (12) |
N2—N3—N4 | 107.58 (18) | C40A—N23A—Zr2A | 168.90 (17) |
N3—N4—C1 | 105.93 (18) | C40A—N23A—N24A | 104.53 (19) |
C8—N5—N6 | 104.20 (18) | N23A—N24A—Zr2A | 75.64 (12) |
N5—N6—Zr1 | 122.93 (13) | N25A—N24A—Zr2A | 168.83 (17) |
N7—N6—Zr1 | 123.18 (14) | N25A—N24A—N23A | 110.8 (2) |
N7—N6—N5 | 110.12 (18) | N24A—N25A—N26A | 108.0 (2) |
N8—N7—N6 | 108.37 (18) | N25A—N26A—C40A | 106.9 (2) |
N7—N8—C8 | 105.84 (19) | Zr2A—N27A—H27A | 108.1 (19) |
C15—N9—Zr1 | 105.05 (14) | C47A—N27A—Zr2A | 114.18 (15) |
C16—N9—Zr1 | 142.02 (17) | C47A—N27A—H27A | 105.0 (18) |
C16—N9—C15 | 112.93 (19) | C47A—N27A—C48A | 109.9 (2) |
Zr1—N10—H10 | 95.9 (17) | C48A—N27A—Zr2A | 115.15 (15) |
C17—N10—Zr1 | 119.92 (13) | C48A—N27A—H27A | 103.3 (19) |
C17—N10—H10 | 105.3 (18) | C49A—N28A—Zr2A | 118.14 (17) |
C18—N10—Zr1 | 116.27 (14) | C50A—N28A—Zr2A | 130.06 (18) |
C18—N10—H10 | 108.6 (18) | C50A—N28A—C49A | 110.7 (2) |
C18—N10—C17 | 108.88 (17) | N1A—C1A—N4A | 111.8 (2) |
N12—N11—C19 | 104.57 (18) | N1A—C1A—C2A | 123.8 (2) |
N11—N12—Zr1 | 127.83 (14) | N4A—C1A—C2A | 124.4 (2) |
N13—N12—Zr1 | 122.40 (14) | C20A—C21A—H21A | 119.9 |
N13—N12—N11 | 109.37 (17) | C22A—C21A—H21A | 119.9 |
N12—N13—Zr2 | 143.33 (15) | C22A—C21A—C20A | 120.2 (2) |
N12—N13—N14 | 110.20 (18) | C3A—C2A—C1A | 119.8 (2) |
N14—N13—Zr2 | 105.68 (13) | C3A—C2A—C7A | 119.4 (2) |
N13—N14—C19 | 104.20 (18) | C7A—C2A—C1A | 120.8 (2) |
N16—N15—C26 | 104.27 (17) | C2A—C3A—H3A | 119.8 |
N15—N16—Zr1 | 120.39 (13) | C4A—C3A—C2A | 120.3 (3) |
N17—N16—Zr1 | 129.65 (13) | C4A—C3A—H3A | 119.8 |
N17—N16—N15 | 109.33 (16) | C3A—C4A—H4A | 119.9 |
N16—N17—Zr2 | 134.22 (13) | C5A—C4A—C3A | 120.2 (3) |
N16—N17—N18 | 110.00 (17) | C5A—C4A—H4A | 119.9 |
N18—N17—Zr2 | 114.01 (13) | C4A—C5A—H5A | 119.9 |
N17—N18—C26 | 104.36 (17) | C4A—C5A—C6A | 120.2 (3) |
N20—N19—C33 | 104.64 (18) | C6A—C5A—H5A | 119.9 |
N19—N20—Zr1 | 117.06 (13) | C5A—C6A—H6A | 119.9 |
N21—N20—Zr1 | 133.38 (14) | C5A—C6A—C7A | 120.2 (3) |
N21—N20—N19 | 109.53 (17) | C7A—C6A—H6A | 119.9 |
N20—N21—Zr2 | 131.62 (14) | C2A—C7A—H7A | 120.2 |
N20—N21—N22 | 109.52 (17) | C6A—C7A—C2A | 119.6 (3) |
N22—N21—Zr2 | 117.40 (13) | C6A—C7A—H7A | 120.2 |
C33—N22—N21 | 104.26 (18) | N5A—C8A—N8A | 111.6 (2) |
N24—N23—Zr2 | 69.49 (11) | N5A—C8A—C9A | 125.1 (2) |
C40—N23—Zr2 | 171.55 (16) | N8A—C8A—C9A | 123.2 (2) |
C40—N23—N24 | 104.30 (18) | C10A—C9A—C8A | 120.2 (2) |
N23—N24—Zr2 | 75.89 (11) | C10A—C9A—C14A | 119.0 (2) |
N25—N24—Zr2 | 170.93 (16) | C14A—C9A—C8A | 120.8 (2) |
N25—N24—N23 | 111.00 (18) | C9A—C10A—H10C | 119.7 |
N24—N25—N26 | 107.97 (18) | C11A—C10A—C9A | 120.7 (2) |
N25—N26—C40 | 106.70 (19) | C11A—C10A—H10C | 119.7 |
Zr2—N27—H27 | 105.1 (18) | C10A—C11A—H11A | 120.0 |
C47—N27—Zr2 | 115.91 (14) | C12A—C11A—C10A | 120.0 (2) |
C47—N27—H27 | 106.9 (18) | C12A—C11A—H11A | 120.0 |
C48—N27—Zr2 | 115.04 (14) | C11A—C12A—H12A | 120.1 |
C48—N27—H27 | 103.6 (18) | C13A—C12A—C11A | 119.9 (2) |
C48—N27—C47 | 109.16 (19) | C13A—C12A—H12A | 120.1 |
C49—N28—Zr2 | 114.57 (16) | C12A—C13A—H13A | 119.7 |
C49—N28—C50 | 111.3 (2) | C12A—C13A—C14A | 120.5 (2) |
C50—N28—Zr2 | 133.88 (16) | C14A—C13A—H13A | 119.7 |
N1—C1—N4 | 111.9 (2) | C9A—C14A—H14A | 120.0 |
N1—C1—C2 | 124.0 (2) | C13A—C14A—C9A | 119.9 (2) |
N4—C1—C2 | 124.0 (2) | C13A—C14A—H14A | 120.0 |
C3—C2—C1 | 119.9 (2) | N9A—C15A—H15D | 109.5 |
C3—C2—C7 | 119.6 (2) | N9A—C15A—H15E | 109.5 |
C7—C2—C1 | 120.5 (2) | N9A—C15A—H15F | 109.5 |
C2—C3—H3 | 119.8 | H15D—C15A—H15E | 109.5 |
C2—C3—C4 | 120.3 (2) | H15D—C15A—H15F | 109.5 |
C4—C3—H3 | 119.8 | H15E—C15A—H15F | 109.5 |
C3—C4—H4 | 120.2 | N9A—C16A—H16D | 109.5 |
C5—C4—C3 | 119.7 (3) | N9A—C16A—H16E | 109.5 |
C5—C4—H4 | 120.2 | N9A—C16A—H16F | 109.5 |
C4—C5—H5 | 119.8 | H16D—C16A—H16E | 109.5 |
C6—C5—C4 | 120.4 (2) | H16D—C16A—H16F | 109.5 |
C6—C5—H5 | 119.8 | H16E—C16A—H16F | 109.5 |
C5—C6—H6 | 119.9 | N10A—C17A—H17D | 109.5 |
C5—C6—C7 | 120.3 (3) | N10A—C17A—H17E | 109.5 |
C7—C6—H6 | 119.9 | N10A—C17A—H17F | 109.5 |
C2—C7—H7 | 120.1 | H17D—C17A—H17E | 109.5 |
C6—C7—C2 | 119.8 (3) | H17D—C17A—H17F | 109.5 |
C6—C7—H7 | 120.1 | H17E—C17A—H17F | 109.5 |
N5—C8—N8 | 111.5 (2) | N10A—C18A—H18D | 109.5 |
N5—C8—C9 | 123.7 (2) | N10A—C18A—H18E | 109.5 |
N8—C8—C9 | 124.8 (2) | N10A—C18A—H18F | 109.5 |
C10—C9—C8 | 120.1 (2) | H18D—C18A—H18E | 109.5 |
C14—C9—C8 | 120.6 (2) | H18D—C18A—H18F | 109.5 |
C14—C9—C10 | 119.2 (2) | H18E—C18A—H18F | 109.5 |
C9—C10—H10A | 119.8 | N11A—C19A—C20A | 124.8 (2) |
C11—C10—C9 | 120.3 (3) | N14A—C19A—N11A | 112.32 (19) |
C11—C10—H10A | 119.8 | N14A—C19A—C20A | 122.8 (2) |
C10—C11—H11 | 119.9 | C21A—C20A—C19A | 120.0 (2) |
C12—C11—C10 | 120.1 (3) | C21A—C20A—C25A | 119.7 (2) |
C12—C11—H11 | 119.9 | C25A—C20A—C19A | 120.3 (2) |
C11—C12—H12 | 120.0 | C21A—C22A—H22A | 120.0 |
C11—C12—C13 | 120.0 (3) | C21A—C22A—C23A | 120.0 (2) |
C13—C12—H12 | 120.0 | C23A—C22A—H22A | 120.0 |
C12—C13—H13 | 119.9 | C22A—C23A—H23A | 120.0 |
C14—C13—C12 | 120.2 (3) | C24A—C23A—C22A | 120.1 (2) |
C14—C13—H13 | 119.9 | C24A—C23A—H23A | 120.0 |
C9—C14—H14 | 119.9 | C23A—C24A—H24A | 120.0 |
C13—C14—C9 | 120.1 (3) | C23A—C24A—C25A | 120.1 (2) |
C13—C14—H14 | 119.9 | C25A—C24A—H24A | 120.0 |
N9—C15—H15A | 109.5 | C20A—C25A—C24A | 119.9 (2) |
N9—C15—H15B | 109.5 | C20A—C25A—H25A | 120.1 |
N9—C15—H15C | 109.5 | C24A—C25A—H25A | 120.1 |
H15A—C15—H15B | 109.5 | N15A—C26A—C27A | 123.7 (2) |
H15A—C15—H15C | 109.5 | N18A—C26A—N15A | 111.9 (2) |
H15B—C15—H15C | 109.5 | N18A—C26A—C27A | 124.4 (2) |
N9—C16—H16A | 109.5 | C28A—C27A—C26A | 121.5 (2) |
N9—C16—H16B | 109.5 | C28A—C27A—C32A | 119.4 (2) |
N9—C16—H16C | 109.5 | C32A—C27A—C26A | 119.1 (2) |
H16A—C16—H16B | 109.5 | C27A—C28A—H28A | 120.1 |
H16A—C16—H16C | 109.5 | C27A—C28A—C29A | 119.7 (3) |
H16B—C16—H16C | 109.5 | C29A—C28A—H28A | 120.1 |
N10—C17—H17A | 109.5 | C28A—C29A—H29A | 119.8 |
N10—C17—H17B | 109.5 | C30A—C29A—C28A | 120.4 (3) |
N10—C17—H17C | 109.5 | C30A—C29A—H29A | 119.8 |
H17A—C17—H17B | 109.5 | C29A—C30A—H30A | 119.8 |
H17A—C17—H17C | 109.5 | C29A—C30A—C31A | 120.5 (3) |
H17B—C17—H17C | 109.5 | C31A—C30A—H30A | 119.8 |
N10—C18—H18A | 109.5 | C30A—C31A—H31A | 120.4 |
N10—C18—H18B | 109.5 | C30A—C31A—C32A | 119.1 (3) |
N10—C18—H18C | 109.5 | C32A—C31A—H31A | 120.4 |
H18A—C18—H18B | 109.5 | C27A—C32A—H32A | 119.6 |
H18A—C18—H18C | 109.5 | C31A—C32A—C27A | 120.8 (3) |
H18B—C18—H18C | 109.5 | C31A—C32A—H32A | 119.6 |
N11—C19—C20 | 125.7 (2) | N19A—C33A—C34A | 124.5 (2) |
N14—C19—N11 | 111.6 (2) | N22A—C33A—N19A | 111.8 (2) |
N14—C19—C20 | 122.7 (2) | N22A—C33A—C34A | 123.7 (2) |
C21—C20—C19 | 120.7 (2) | C35A—C34A—C33A | 121.4 (2) |
C21—C20—C25 | 119.5 (2) | C35A—C34A—C39A | 119.5 (2) |
C25—C20—C19 | 119.8 (2) | C39A—C34A—C33A | 119.1 (2) |
C20—C21—H21 | 119.9 | C34A—C35A—H35A | 119.9 |
C20—C21—C22 | 120.2 (3) | C34A—C35A—C36A | 120.2 (3) |
C22—C21—H21 | 119.9 | C36A—C35A—H35A | 119.9 |
C21—C22—H22 | 119.9 | C35A—C36A—H36A | 119.8 |
C23—C22—C21 | 120.2 (3) | C37A—C36A—C35A | 120.3 (3) |
C23—C22—H22 | 119.9 | C37A—C36A—H36A | 119.8 |
C22—C23—H23 | 120.1 | C36A—C37A—H37A | 120.1 |
C22—C23—C24 | 119.7 (3) | C36A—C37A—C38A | 119.9 (3) |
C24—C23—H23 | 120.1 | C38A—C37A—H37A | 120.1 |
C23—C24—H24 | 119.6 | C37A—C38A—H38A | 119.9 |
C25—C24—C23 | 120.8 (3) | C37A—C38A—C39A | 120.3 (3) |
C25—C24—H24 | 119.6 | C39A—C38A—H38A | 119.9 |
C20—C25—H25 | 120.3 | C34A—C39A—C38A | 119.8 (3) |
C24—C25—C20 | 119.5 (3) | C34A—C39A—H39A | 120.1 |
C24—C25—H25 | 120.3 | C38A—C39A—H39A | 120.1 |
N15—C26—C27 | 124.95 (19) | N23A—C40A—N26A | 109.8 (2) |
N18—C26—N15 | 112.05 (18) | N23A—C40A—C41A | 126.3 (2) |
N18—C26—C27 | 123.0 (2) | N26A—C40A—C41A | 123.9 (2) |
C28—C27—C26 | 119.4 (2) | C42A—C41A—C40A | 120.2 (2) |
C32—C27—C26 | 121.3 (2) | C46A—C41A—C40A | 120.8 (2) |
C32—C27—C28 | 119.4 (2) | C46A—C41A—C42A | 119.0 (2) |
C27—C28—H28 | 119.9 | C41A—C42A—H42A | 119.9 |
C29—C28—C27 | 120.1 (2) | C43A—C42A—C41A | 120.2 (3) |
C29—C28—H28 | 119.9 | C43A—C42A—H42A | 119.9 |
C28—C29—H29 | 119.9 | C42A—C43A—H43A | 119.7 |
C28—C29—C30 | 120.2 (2) | C42A—C43A—C44A | 120.6 (3) |
C30—C29—H29 | 119.9 | C44A—C43A—H43A | 119.7 |
C29—C30—H30 | 120.0 | C43A—C44A—H44A | 120.1 |
C29—C30—C31 | 120.0 (2) | C45A—C44A—C43A | 119.8 (3) |
C31—C30—H30 | 120.0 | C45A—C44A—H44A | 120.1 |
C30—C31—H31 | 119.9 | C44A—C45A—H45A | 120.1 |
C32—C31—C30 | 120.1 (2) | C44A—C45A—C46A | 119.7 (3) |
C32—C31—H31 | 119.9 | C46A—C45A—H45A | 120.1 |
C27—C32—H32 | 119.9 | C41A—C46A—H46A | 119.6 |
C31—C32—C27 | 120.2 (2) | C45A—C46A—C41A | 120.7 (2) |
C31—C32—H32 | 119.9 | C45A—C46A—H46A | 119.6 |
N19—C33—C34 | 124.9 (2) | N27A—C47A—H47D | 109.5 |
N22—C33—N19 | 112.1 (2) | N27A—C47A—H47E | 109.5 |
N22—C33—C34 | 123.1 (2) | N27A—C47A—H47F | 109.5 |
C35—C34—C33 | 120.7 (2) | H47D—C47A—H47E | 109.5 |
C35—C34—C39 | 119.6 (2) | H47D—C47A—H47F | 109.5 |
C39—C34—C33 | 119.6 (2) | H47E—C47A—H47F | 109.5 |
C34—C35—H35 | 120.3 | N27A—C48A—H48D | 109.5 |
C34—C35—C36 | 119.5 (3) | N27A—C48A—H48E | 109.5 |
C36—C35—H35 | 120.3 | N27A—C48A—H48F | 109.5 |
C35—C36—H36 | 119.6 | H48D—C48A—H48E | 109.5 |
C37—C36—C35 | 120.7 (3) | H48D—C48A—H48F | 109.5 |
C37—C36—H36 | 119.6 | H48E—C48A—H48F | 109.5 |
C36—C37—H37 | 120.1 | N28A—C49A—H49D | 109.5 |
C38—C37—C36 | 119.9 (3) | N28A—C49A—H49E | 109.5 |
C38—C37—H37 | 120.1 | N28A—C49A—H49F | 109.5 |
C37—C38—H38 | 119.9 | H49D—C49A—H49E | 109.5 |
C37—C38—C39 | 120.2 (3) | H49D—C49A—H49F | 109.5 |
C39—C38—H38 | 119.9 | H49E—C49A—H49F | 109.5 |
C34—C39—H39 | 119.9 | N28A—C50A—H50D | 109.5 |
C38—C39—C34 | 120.2 (2) | N28A—C50A—H50E | 109.5 |
C38—C39—H39 | 119.9 | N28A—C50A—H50F | 109.5 |
N23—C40—N26 | 110.0 (2) | H50D—C50A—H50E | 109.5 |
N23—C40—C41 | 126.4 (2) | H50D—C50A—H50F | 109.5 |
N26—C40—C41 | 123.5 (2) | H50E—C50A—H50F | 109.5 |
C42—C41—C40 | 120.3 (2) | Cl1—C25S—H25B | 109.5 |
C46—C41—C40 | 120.8 (2) | Cl1—C25S—H25C | 109.5 |
C46—C41—C42 | 118.9 (2) | Cl2—C25S—Cl1 | 110.9 (6) |
C41—C42—H42 | 119.7 | Cl2—C25S—H25B | 109.5 |
C43—C42—C41 | 120.6 (2) | Cl2—C25S—H25C | 109.5 |
C43—C42—H42 | 119.7 | H25B—C25S—H25C | 108.0 |
C42—C43—H43 | 119.9 | Cl3—C26S—H26A | 108.7 |
C44—C43—C42 | 120.2 (3) | Cl3—C26S—H26B | 108.7 |
C44—C43—H43 | 119.9 | Cl4—C26S—Cl3 | 114.2 (5) |
C43—C44—H44 | 120.1 | Cl4—C26S—H26A | 108.7 |
C43—C44—C45 | 119.9 (2) | Cl4—C26S—H26B | 108.7 |
C45—C44—H44 | 120.1 | H26A—C26S—H26B | 107.6 |
C44—C45—H45 | 119.9 | C2S—C1S—H1S | 119.7 |
C46—C45—C44 | 120.3 (2) | C6S—C1S—H1S | 119.7 |
C46—C45—H45 | 119.9 | C6S—C1S—C2S | 120.7 (3) |
C41—C46—H46 | 119.9 | C1S—C2S—H2S | 120.2 |
C45—C46—C41 | 120.2 (2) | C3S—C2S—C1S | 119.5 (3) |
C45—C46—H46 | 119.9 | C3S—C2S—H2S | 120.2 |
N27—C47—H47A | 109.5 | C2S—C3S—H3S | 119.9 |
N27—C47—H47B | 109.5 | C2S—C3S—C4S | 120.2 (3) |
N27—C47—H47C | 109.5 | C4S—C3S—H3S | 119.9 |
H47A—C47—H47B | 109.5 | C3S—C4S—H4S | 120.1 |
H47A—C47—H47C | 109.5 | C5S—C4S—C3S | 119.8 (3) |
H47B—C47—H47C | 109.5 | C5S—C4S—H4S | 120.1 |
N27—C48—H48A | 109.5 | C4S—C5S—H5S | 119.9 |
N27—C48—H48B | 109.5 | C6S—C5S—C4S | 120.2 (3) |
N27—C48—H48C | 109.5 | C6S—C5S—H5S | 119.9 |
H48A—C48—H48B | 109.5 | C1S—C6S—C5S | 119.7 (3) |
H48A—C48—H48C | 109.5 | C1S—C6S—H6S | 120.2 |
H48B—C48—H48C | 109.5 | C5S—C6S—H6S | 120.2 |
N28—C49—H49A | 109.5 | C8S—C7S—H7S | 120.0 |
N28—C49—H49B | 109.5 | C8S—C7S—C12S | 120.0 |
N28—C49—H49C | 109.5 | C12S—C7S—H7S | 120.0 |
H49A—C49—H49B | 109.5 | C7S—C8S—H8S | 120.0 |
H49A—C49—H49C | 109.5 | C7S—C8S—C9S | 120.0 |
H49B—C49—H49C | 109.5 | C9S—C8S—H8S | 120.0 |
N28—C50—H50A | 109.5 | C8S—C9S—H9S | 120.0 |
N28—C50—H50B | 109.5 | C10S—C9S—C8S | 120.0 |
N28—C50—H50C | 109.5 | C10S—C9S—H9S | 120.0 |
H50A—C50—H50B | 109.5 | C9S—C10S—H10S | 120.0 |
H50A—C50—H50C | 109.5 | C9S—C10S—C11S | 120.0 |
H50B—C50—H50C | 109.5 | C11S—C10S—H10S | 120.0 |
N2A—Zr1A—N6A | 135.77 (7) | C10S—C11S—H11S | 120.0 |
N2A—Zr1A—N10A | 74.36 (7) | C10S—C11S—C12S | 120.0 |
N2A—Zr1A—N12A | 137.39 (6) | C12S—C11S—H11S | 120.0 |
N2A—Zr1A—N16A | 71.45 (6) | C7S—C12S—H12S | 120.0 |
N2A—Zr1A—N20A | 80.57 (7) | C11S—C12S—C7S | 120.0 |
N6A—Zr1A—N10A | 72.87 (7) | C11S—C12S—H12S | 120.0 |
N6A—Zr1A—N12A | 72.47 (7) | C14S—C13S—H13S | 120.0 |
N6A—Zr1A—N16A | 141.64 (7) | C14S—C13S—C18S | 120.0 |
N6A—Zr1A—N20A | 76.90 (6) | C18S—C13S—H13S | 120.0 |
N9A—Zr1A—N2A | 114.04 (8) | C13S—C14S—H14S | 120.0 |
N9A—Zr1A—N6A | 94.15 (8) | C15S—C14S—C13S | 120.0 |
N9A—Zr1A—N10A | 88.78 (7) | C15S—C14S—H14S | 120.0 |
N9A—Zr1A—N12A | 88.63 (7) | C14S—C15S—H15S | 120.0 |
N9A—Zr1A—N16A | 95.60 (8) | C14S—C15S—C16S | 120.0 |
N9A—Zr1A—N20A | 164.65 (7) | C16S—C15S—H15S | 120.0 |
N12A—Zr1A—N10A | 144.95 (6) | C15S—C16S—H16S | 120.0 |
N16A—Zr1A—N10A | 144.23 (6) | C17S—C16S—C15S | 120.0 |
N16A—Zr1A—N12A | 70.78 (6) | C17S—C16S—H16S | 120.0 |
N16A—Zr1A—N20A | 84.41 (6) | C16S—C17S—H17S | 120.0 |
N20A—Zr1A—N10A | 100.20 (7) | C16S—C17S—C18S | 120.0 |
N20A—Zr1A—N12A | 76.85 (6) | C18S—C17S—H17S | 120.0 |
N13A—Zr2A—N17A | 74.78 (7) | C13S—C18S—H18S | 120.0 |
N13A—Zr2A—N21A | 76.58 (6) | C17S—C18S—C13S | 120.0 |
N13A—Zr2A—N27A | 151.06 (7) | C17S—C18S—H18S | 120.0 |
N21A—Zr2A—N17A | 80.90 (7) | C20S—C19S—H19S | 120.0 |
N23A—Zr2A—N13A | 87.66 (7) | C20S—C19S—C24S | 120.0 |
N23A—Zr2A—N17A | 83.96 (7) | C24S—C19S—H19S | 120.0 |
N23A—Zr2A—N21A | 160.50 (7) | C19S—C20S—H20S | 120.0 |
N23A—Zr2A—N27A | 117.29 (7) | C19S—C20S—C21S | 120.0 |
N24A—Zr2A—N13A | 122.34 (7) | C21S—C20S—H20S | 120.0 |
N24A—Zr2A—N17A | 90.66 (7) | C20S—C21S—H21S | 120.0 |
N24A—Zr2A—N21A | 156.60 (7) | C22S—C21S—C20S | 120.0 |
N24A—Zr2A—N23A | 34.83 (7) | C22S—C21S—H21S | 120.0 |
N24A—Zr2A—N27A | 82.91 (7) | C21S—C22S—H22S | 120.0 |
N27A—Zr2A—N17A | 92.54 (7) | C23S—C22S—C21S | 120.0 |
N27A—Zr2A—N21A | 75.76 (7) | C23S—C22S—H22S | 120.0 |
N28A—Zr2A—N13A | 86.95 (8) | C22S—C23S—H23S | 120.0 |
N28A—Zr2A—N17A | 160.63 (8) | C22S—C23S—C24S | 120.0 |
N28A—Zr2A—N21A | 88.76 (8) | C24S—C23S—H23S | 120.0 |
N28A—Zr2A—N23A | 101.97 (8) | C19S—C24S—H24S | 120.0 |
N28A—Zr2A—N24A | 104.79 (8) | C23S—C24S—C19S | 120.0 |
N28A—Zr2A—N27A | 100.78 (8) | C23S—C24S—H24S | 120.0 |
Zr1—N2—N3—N4 | 172.54 (14) | Zr2A—N24A—N25A—N26A | −123.9 (9) |
Zr1—N6—N7—N8 | −158.33 (15) | N1A—N2A—N3A—N4A | 0.4 (3) |
Zr1—N12—N13—Zr2 | −18.5 (3) | N1A—C1A—C2A—C3A | 1.8 (4) |
Zr1—N12—N13—N14 | 174.03 (13) | N1A—C1A—C2A—C7A | −177.6 (2) |
Zr1—N16—N17—Zr2 | 26.3 (3) | N2A—N1A—C1A—N4A | 0.0 (2) |
Zr1—N16—N17—N18 | −170.36 (14) | N2A—N1A—C1A—C2A | −179.5 (2) |
Zr1—N20—N21—Zr2 | 16.6 (3) | N2A—N3A—N4A—C1A | −0.4 (2) |
Zr1—N20—N21—N22 | −177.97 (14) | N3A—N4A—C1A—N1A | 0.3 (3) |
Zr2—N13—N14—C19 | −172.49 (14) | N3A—N4A—C1A—C2A | 179.8 (2) |
Zr2—N17—N18—C26 | 166.46 (14) | N4A—C1A—C2A—C3A | −177.6 (2) |
Zr2—N21—N22—C33 | 167.53 (13) | N4A—C1A—C2A—C7A | 3.0 (4) |
Zr2—N23—N24—N25 | 173.82 (19) | N5A—N6A—N7A—N8A | 0.3 (3) |
N1—N2—N3—N4 | −0.5 (2) | N5A—C8A—C9A—C10A | 156.5 (2) |
N1—C1—C2—C3 | −10.5 (4) | N5A—C8A—C9A—C14A | −21.9 (4) |
N1—C1—C2—C7 | 169.5 (2) | N6A—N5A—C8A—N8A | 0.7 (3) |
N2—N1—C1—N4 | 0.1 (2) | N6A—N5A—C8A—C9A | −177.4 (2) |
N2—N1—C1—C2 | 179.4 (2) | N6A—N7A—N8A—C8A | 0.1 (2) |
N2—N3—N4—C1 | 0.5 (2) | N7A—N8A—C8A—N5A | −0.5 (3) |
N3—N4—C1—N1 | −0.4 (3) | N7A—N8A—C8A—C9A | 177.6 (2) |
N3—N4—C1—C2 | −179.6 (2) | N8A—C8A—C9A—C10A | −21.4 (4) |
N4—C1—C2—C3 | 168.7 (2) | N8A—C8A—C9A—C14A | 160.3 (2) |
N4—C1—C2—C7 | −11.3 (4) | N11A—N12A—N13A—Zr2A | 158.69 (16) |
N5—N6—N7—N8 | 0.3 (2) | N11A—N12A—N13A—N14A | −0.2 (2) |
N5—C8—C9—C10 | 155.0 (3) | N11A—C19A—C20A—C21A | 10.1 (4) |
N5—C8—C9—C14 | −22.7 (4) | N11A—C19A—C20A—C25A | −171.0 (2) |
N6—N5—C8—N8 | 1.3 (3) | N12A—N11A—C19A—N14A | 0.4 (3) |
N6—N5—C8—C9 | −176.4 (2) | N12A—N11A—C19A—C20A | −175.9 (2) |
N6—N7—N8—C8 | 0.5 (3) | N12A—N13A—N14A—C19A | 0.4 (2) |
N7—N8—C8—N5 | −1.2 (3) | N13A—N14A—C19A—N11A | −0.5 (3) |
N7—N8—C8—C9 | 176.5 (2) | N13A—N14A—C19A—C20A | 175.9 (2) |
N8—C8—C9—C10 | −22.4 (4) | N14A—C19A—C20A—C21A | −165.9 (2) |
N8—C8—C9—C14 | 159.8 (2) | N14A—C19A—C20A—C25A | 13.0 (4) |
N11—N12—N13—Zr2 | 168.14 (18) | N15A—N16A—N17A—Zr2A | −171.18 (16) |
N11—N12—N13—N14 | 0.7 (2) | N15A—N16A—N17A—N18A | −0.5 (2) |
N11—C19—C20—C21 | −6.1 (4) | N15A—C26A—C27A—C28A | −161.6 (2) |
N11—C19—C20—C25 | 175.3 (2) | N15A—C26A—C27A—C32A | 16.8 (3) |
N12—N11—C19—N14 | 0.7 (2) | N16A—N15A—C26A—N18A | −0.4 (2) |
N12—N11—C19—C20 | −178.0 (2) | N16A—N15A—C26A—C27A | 176.6 (2) |
N12—N13—N14—C19 | −0.2 (2) | N16A—N17A—N18A—C26A | 0.3 (2) |
N13—N14—C19—N11 | −0.3 (2) | N17A—N18A—C26A—N15A | 0.1 (2) |
N13—N14—C19—C20 | 178.5 (2) | N17A—N18A—C26A—C27A | −176.8 (2) |
N14—C19—C20—C21 | 175.3 (3) | N18A—C26A—C27A—C28A | 15.0 (4) |
N14—C19—C20—C25 | −3.3 (4) | N18A—C26A—C27A—C32A | −166.7 (2) |
N15—N16—N17—Zr2 | −163.00 (15) | N19A—N20A—N21A—Zr2A | 170.00 (14) |
N15—N16—N17—N18 | 0.4 (2) | N19A—N20A—N21A—N22A | 0.1 (2) |
N15—C26—C27—C28 | 168.6 (2) | N19A—C33A—C34A—C35A | 0.3 (4) |
N15—C26—C27—C32 | −12.3 (3) | N19A—C33A—C34A—C39A | 179.9 (2) |
N16—N15—C26—N18 | −0.4 (2) | N20A—N19A—C33A—N22A | −0.4 (2) |
N16—N15—C26—C27 | 177.5 (2) | N20A—N19A—C33A—C34A | −179.8 (2) |
N16—N17—N18—C26 | −0.6 (2) | N20A—N21A—N22A—C33A | −0.3 (2) |
N17—N18—C26—N15 | 0.6 (2) | N21A—N22A—C33A—N19A | 0.5 (2) |
N17—N18—C26—C27 | −177.3 (2) | N21A—N22A—C33A—C34A | 179.9 (2) |
N18—C26—C27—C28 | −13.7 (3) | N22A—C33A—C34A—C35A | −179.1 (2) |
N18—C26—C27—C32 | 165.4 (2) | N22A—C33A—C34A—C39A | 0.5 (3) |
N19—N20—N21—Zr2 | −165.14 (14) | N23A—N24A—N25A—N26A | 0.0 (3) |
N19—N20—N21—N22 | 0.3 (2) | N23A—C40A—C41A—C42A | 176.1 (2) |
N19—C33—C34—C35 | −9.1 (4) | N23A—C40A—C41A—C46A | −4.7 (4) |
N19—C33—C34—C39 | 172.0 (2) | N24A—N23A—C40A—N26A | 0.5 (3) |
N20—N19—C33—N22 | 0.1 (2) | N24A—N23A—C40A—C41A | 179.5 (2) |
N20—N19—C33—C34 | 177.9 (2) | N24A—N25A—N26A—C40A | 0.3 (3) |
N20—N21—N22—C33 | −0.3 (2) | N25A—N26A—C40A—N23A | −0.5 (3) |
N21—N22—C33—N19 | 0.1 (2) | N25A—N26A—C40A—C41A | −179.6 (2) |
N21—N22—C33—C34 | −177.77 (19) | N26A—C40A—C41A—C42A | −4.9 (4) |
N22—C33—C34—C35 | 168.5 (2) | N26A—C40A—C41A—C46A | 174.3 (2) |
N22—C33—C34—C39 | −10.4 (3) | C1A—N1A—N2A—Zr1A | 178.62 (14) |
N23—N24—N25—N26 | 0.2 (3) | C1A—N1A—N2A—N3A | −0.2 (2) |
N23—C40—C41—C42 | −176.3 (2) | C1A—C2A—C3A—C4A | −179.7 (2) |
N23—C40—C41—C46 | 5.3 (4) | C1A—C2A—C7A—C6A | 179.4 (2) |
N24—N23—C40—N26 | 0.1 (3) | C21A—C20A—C25A—C24A | −1.6 (4) |
N24—N23—C40—C41 | −177.8 (2) | C21A—C22A—C23A—C24A | −1.0 (4) |
N24—N25—N26—C40 | −0.1 (3) | C2A—C3A—C4A—C5A | 0.7 (4) |
N25—N26—C40—N23 | 0.0 (3) | C3A—C2A—C7A—C6A | 0.0 (4) |
N25—N26—C40—C41 | 178.0 (2) | C3A—C4A—C5A—C6A | −0.8 (4) |
N26—C40—C41—C42 | 6.0 (4) | C4A—C5A—C6A—C7A | 0.5 (4) |
N26—C40—C41—C46 | −172.4 (2) | C5A—C6A—C7A—C2A | −0.1 (4) |
C1—N1—N2—Zr1 | −172.68 (14) | C7A—C2A—C3A—C4A | −0.3 (4) |
C1—N1—N2—N3 | 0.3 (2) | C8A—N5A—N6A—Zr1A | 169.77 (14) |
C1—C2—C3—C4 | 179.7 (2) | C8A—N5A—N6A—N7A | −0.6 (2) |
C1—C2—C7—C6 | −180.0 (2) | C8A—C9A—C10A—C11A | −176.9 (2) |
C2—C3—C4—C5 | 0.4 (4) | C8A—C9A—C14A—C13A | 177.7 (2) |
C3—C2—C7—C6 | 0.0 (4) | C9A—C10A—C11A—C12A | −0.7 (4) |
C3—C4—C5—C6 | −0.3 (4) | C10A—C9A—C14A—C13A | −0.6 (4) |
C4—C5—C6—C7 | 0.0 (4) | C10A—C11A—C12A—C13A | −1.0 (4) |
C5—C6—C7—C2 | 0.1 (4) | C11A—C12A—C13A—C14A | 1.8 (4) |
C7—C2—C3—C4 | −0.2 (4) | C12A—C13A—C14A—C9A | −1.0 (4) |
C8—N5—N6—Zr1 | 157.72 (15) | C14A—C9A—C10A—C11A | 1.5 (4) |
C8—N5—N6—N7 | −1.0 (2) | C19A—N11A—N12A—Zr1A | −173.70 (14) |
C8—C9—C10—C11 | −177.8 (3) | C19A—N11A—N12A—N13A | −0.1 (2) |
C8—C9—C14—C13 | 178.7 (2) | C19A—C20A—C25A—C24A | 179.5 (2) |
C9—C10—C11—C12 | −0.7 (5) | C20A—C21A—C22A—C23A | −0.8 (4) |
C10—C9—C14—C13 | 1.0 (4) | C22A—C21A—C20A—C19A | −179.0 (2) |
C10—C11—C12—C13 | 0.5 (5) | C22A—C21A—C20A—C25A | 2.1 (4) |
C11—C12—C13—C14 | 0.4 (4) | C22A—C23A—C24A—C25A | 1.5 (4) |
C12—C13—C14—C9 | −1.2 (4) | C23A—C24A—C25A—C20A | −0.2 (4) |
C14—C9—C10—C11 | 0.0 (4) | C26A—N15A—N16A—Zr1A | −178.14 (14) |
C19—N11—N12—Zr1 | −173.71 (14) | C26A—N15A—N16A—N17A | 0.5 (2) |
C19—N11—N12—N13 | −0.8 (2) | C26A—C27A—C28A—C29A | 178.1 (3) |
C19—C20—C21—C22 | −179.0 (3) | C26A—C27A—C32A—C31A | −177.5 (2) |
C19—C20—C25—C24 | 179.3 (3) | C27A—C28A—C29A—C30A | −0.9 (5) |
C20—C21—C22—C23 | −0.2 (5) | C28A—C27A—C32A—C31A | 0.9 (4) |
C21—C20—C25—C24 | 0.7 (4) | C28A—C29A—C30A—C31A | 1.5 (5) |
C21—C22—C23—C24 | 0.4 (6) | C29A—C30A—C31A—C32A | −0.9 (5) |
C22—C23—C24—C25 | 0.0 (5) | C30A—C31A—C32A—C27A | −0.3 (4) |
C23—C24—C25—C20 | −0.5 (5) | C32A—C27A—C28A—C29A | −0.2 (4) |
C25—C20—C21—C22 | −0.3 (5) | C33A—N19A—N20A—Zr1A | −171.93 (13) |
C26—N15—N16—Zr1 | 171.73 (13) | C33A—N19A—N20A—N21A | 0.2 (2) |
C26—N15—N16—N17 | 0.0 (2) | C33A—C34A—C35A—C36A | −179.6 (3) |
C26—C27—C28—C29 | 179.2 (2) | C33A—C34A—C39A—C38A | 179.3 (3) |
C26—C27—C32—C31 | −178.8 (2) | C34A—C35A—C36A—C37A | 0.1 (5) |
C27—C28—C29—C30 | 0.1 (4) | C35A—C34A—C39A—C38A | −1.1 (4) |
C28—C27—C32—C31 | 0.3 (3) | C35A—C36A—C37A—C38A | −0.6 (5) |
C28—C29—C30—C31 | −0.5 (4) | C36A—C37A—C38A—C39A | 0.2 (5) |
C29—C30—C31—C32 | 0.9 (4) | C37A—C38A—C39A—C34A | 0.6 (5) |
C30—C31—C32—C27 | −0.8 (4) | C39A—C34A—C35A—C36A | 0.8 (4) |
C32—C27—C28—C29 | 0.0 (3) | C40A—N23A—N24A—Zr2A | 170.16 (17) |
C33—N19—N20—Zr1 | 178.37 (13) | C40A—N23A—N24A—N25A | −0.3 (3) |
C33—N19—N20—N21 | −0.2 (2) | C40A—C41A—C42A—C43A | 178.6 (2) |
C33—C34—C35—C36 | −178.9 (3) | C40A—C41A—C46A—C45A | −179.2 (2) |
C33—C34—C39—C38 | 178.3 (2) | C41A—C42A—C43A—C44A | 0.8 (4) |
C34—C35—C36—C37 | 0.9 (5) | C42A—C41A—C46A—C45A | 0.0 (4) |
C35—C34—C39—C38 | −0.6 (4) | C42A—C43A—C44A—C45A | −0.5 (4) |
C35—C36—C37—C38 | −1.1 (6) | C43A—C44A—C45A—C46A | −0.1 (4) |
C36—C37—C38—C39 | 0.5 (5) | C44A—C45A—C46A—C41A | 0.3 (4) |
C37—C38—C39—C34 | 0.4 (4) | C46A—C41A—C42A—C43A | −0.5 (4) |
C39—C34—C35—C36 | 0.0 (4) | C1S—C2S—C3S—C4S | 0.4 (4) |
C40—N23—N24—Zr2 | −173.99 (16) | C2S—C1S—C6S—C5S | 0.0 (4) |
C40—N23—N24—N25 | −0.2 (2) | C2S—C3S—C4S—C5S | 0.6 (4) |
C40—C41—C42—C43 | −178.2 (2) | C3S—C4S—C5S—C6S | −1.3 (4) |
C40—C41—C46—C45 | 178.9 (2) | C4S—C5S—C6S—C1S | 1.0 (4) |
C41—C42—C43—C44 | −0.7 (4) | C6S—C1S—C2S—C3S | −0.7 (4) |
C42—C41—C46—C45 | 0.5 (4) | C7S—C8S—C9S—C10S | 0.0 |
C42—C43—C44—C45 | 0.5 (4) | C8S—C7S—C12S—C11S | 0.0 |
C43—C44—C45—C46 | 0.3 (4) | C8S—C9S—C10S—C11S | 0.0 |
C44—C45—C46—C41 | −0.8 (4) | C9S—C10S—C11S—C12S | 0.0 |
C46—C41—C42—C43 | 0.2 (4) | C10S—C11S—C12S—C7S | 0.0 |
Zr1A—N2A—N3A—N4A | −178.42 (14) | C12S—C7S—C8S—C9S | 0.0 |
Zr1A—N6A—N7A—N8A | −169.47 (14) | C13S—C14S—C15S—C16S | 0.0 |
Zr1A—N12A—N13A—Zr2A | −28.4 (3) | C14S—C13S—C18S—C17S | 0.0 |
Zr1A—N12A—N13A—N14A | 172.70 (14) | C14S—C15S—C16S—C17S | 0.0 |
Zr1A—N16A—N17A—Zr2A | 7.3 (3) | C15S—C16S—C17S—C18S | 0.0 |
Zr1A—N16A—N17A—N18A | 178.01 (14) | C16S—C17S—C18S—C13S | 0.0 |
Zr1A—N20A—N21A—Zr2A | −19.6 (3) | C18S—C13S—C14S—C15S | 0.0 |
Zr1A—N20A—N21A—N22A | 170.46 (14) | C19S—C20S—C21S—C22S | 0.0 |
Zr2A—N13A—N14A—C19A | −163.67 (14) | C20S—C19S—C24S—C23S | 0.0 |
Zr2A—N17A—N18A—C26A | 173.46 (14) | C20S—C21S—C22S—C23S | 0.0 |
Zr2A—N21A—N22A—C33A | −171.94 (13) | C21S—C22S—C23S—C24S | 0.0 |
Zr2A—N23A—N24A—N25A | −170.44 (19) | C22S—C23S—C24S—C19S | 0.0 |
Zr2A—N23A—C40A—N26A | 56.7 (9) | C24S—C19S—C20S—C21S | 0.0 |
Zr2A—N23A—C40A—C41A | −124.2 (8) |
D—H···A | D—H | H···A | D···A | D—H···A |
N10—H10···N5 | 0.85 (2) | 1.96 (2) | 2.732 (3) | 151 (2) |
N27—H27···N22 | 0.84 (2) | 2.35 (2) | 2.965 (3) | 130 (2) |
N10A—H10B···N5A | 0.85 (2) | 2.16 (2) | 2.902 (3) | 145 (2) |
N27A—H27A···N22A | 0.85 (2) | 2.33 (2) | 2.940 (3) | 129 (2) |
(C2H8N)2[Ta2(C7H5N4)8(C2H6N)2O]·0.25C7H8 | F(000) = 6964 |
Mr = 1742.47 | Dx = 1.539 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 22.5131 (8) Å | Cell parameters from 91158 reflections |
b = 25.5101 (9) Å | θ = 2.3–29.1° |
c = 26.7165 (9) Å | µ = 2.98 mm−1 |
β = 101.3830 (4)° | T = 105 K |
V = 15041.8 (9) Å3 | Block, yellow |
Z = 8 | 0.39 × 0.32 × 0.24 mm |
Bruker SMART APEX CCD area detector diffractometer | 29545 independent reflections |
Radiation source: sealed tube | 25534 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
Detector resolution: 8 pixels mm-1 | θmax = 26.0°, θmin = 1.8° |
ω and φ scans | h = −27→27 |
Absorption correction: multi-scan (SADABS; Bruker, 2018) | k = −31→30 |
Tmin = 0.4, Tmax = 0.5 | l = −32→32 |
173076 measured reflections |
Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.027 | H-atom parameters constrained |
wR(F2) = 0.068 | w = 1/[σ2(Fo2) + (0.0298P)2 + 35.7711P] where P = (Fo2 + 2Fc2)/3 |
S = 1.09 | (Δ/σ)max = 0.007 |
29545 reflections | Δρmax = 2.48 e Å−3 |
1915 parameters | Δρmin = −1.24 e Å−3 |
79 restraints |
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 | Occ. (<1) | |
Ta1 | 0.78099 (2) | 0.94792 (2) | 0.79238 (2) | 0.01469 (3) | |
Ta2 | 0.74252 (2) | 0.91178 (2) | 0.65793 (2) | 0.01519 (3) | |
O1 | 0.76194 (9) | 0.90565 (8) | 0.73102 (8) | 0.0153 (4) | |
N1 | 0.67073 (12) | 0.98108 (11) | 0.84250 (11) | 0.0193 (6) | |
N2 | 0.69683 (12) | 0.94095 (11) | 0.82225 (10) | 0.0185 (6) | |
N3 | 0.65957 (13) | 0.89992 (12) | 0.81262 (13) | 0.0275 (7) | |
N4 | 0.60817 (13) | 0.91288 (12) | 0.82675 (13) | 0.0292 (7) | |
N5 | 0.80972 (12) | 0.87098 (12) | 0.88725 (11) | 0.0213 (6) | |
N6 | 0.78700 (12) | 0.87496 (11) | 0.83714 (10) | 0.0180 (6) | |
N7 | 0.76471 (13) | 0.82945 (12) | 0.81798 (11) | 0.0242 (6) | |
N8 | 0.77283 (14) | 0.79436 (12) | 0.85588 (11) | 0.0256 (7) | |
N9 | 0.92147 (12) | 0.96424 (11) | 0.83791 (11) | 0.0197 (6) | |
N10 | 0.87845 (12) | 0.92979 (11) | 0.81737 (10) | 0.0185 (6) | |
N11 | 0.90236 (13) | 0.88290 (12) | 0.81292 (12) | 0.0251 (6) | |
N12 | 0.96129 (13) | 0.88549 (12) | 0.83045 (12) | 0.0260 (7) | |
N13 | 0.79424 (12) | 1.01515 (11) | 0.82530 (10) | 0.0184 (6) | |
N14 | 0.86383 (12) | 1.02821 (11) | 0.74126 (11) | 0.0182 (6) | |
N15 | 0.82675 (12) | 0.98755 (11) | 0.73422 (10) | 0.0167 (6) | |
N16 | 0.81155 (12) | 0.97630 (11) | 0.68477 (10) | 0.0176 (6) | |
N17 | 0.83841 (12) | 1.00968 (11) | 0.65811 (11) | 0.0193 (6) | |
N18 | 0.67607 (12) | 1.03450 (11) | 0.74570 (11) | 0.0203 (6) | |
N19 | 0.70844 (12) | 0.99327 (11) | 0.73745 (11) | 0.0186 (6) | |
N20 | 0.69345 (12) | 0.97906 (11) | 0.68876 (11) | 0.0188 (6) | |
N21 | 0.65025 (12) | 1.01033 (11) | 0.66414 (11) | 0.0211 (6) | |
N22 | 0.60300 (12) | 0.90994 (11) | 0.60742 (10) | 0.0190 (6) | |
N23 | 0.64588 (12) | 0.89017 (11) | 0.64458 (11) | 0.0191 (6) | |
N24 | 0.62186 (12) | 0.86451 (12) | 0.67870 (12) | 0.0247 (6) | |
N25 | 0.56221 (12) | 0.86681 (12) | 0.66476 (11) | 0.0243 (6) | |
N26 | 0.72941 (13) | 0.79831 (12) | 0.60770 (11) | 0.0236 (6) | |
N27 | 0.73978 (12) | 0.82504 (11) | 0.65197 (10) | 0.0196 (6) | |
N28 | 0.76376 (15) | 0.79373 (12) | 0.69040 (12) | 0.0301 (7) | |
N29 | 0.76860 (16) | 0.74581 (12) | 0.67199 (12) | 0.0304 (7) | |
N30 | 0.84918 (12) | 0.90238 (12) | 0.59743 (11) | 0.0211 (6) | |
N31 | 0.82797 (12) | 0.88601 (11) | 0.63810 (11) | 0.0187 (6) | |
N32 | 0.86789 (13) | 0.85609 (12) | 0.66852 (12) | 0.0246 (6) | |
N33 | 0.91654 (13) | 0.85224 (12) | 0.64756 (12) | 0.0266 (7) | |
N34 | 0.72447 (12) | 0.95314 (12) | 0.59642 (11) | 0.0205 (6) | |
N35 | 0.64569 (13) | 0.79255 (12) | 0.76311 (12) | 0.0268 (7) | |
H35B | 0.644289 | 0.810440 | 0.733436 | 0.032* | |
H35C | 0.673368 | 0.808615 | 0.787768 | 0.032* | |
N36 | 0.88190 (14) | 0.78445 (12) | 0.76317 (13) | 0.0311 (7) | |
H36B | 0.880419 | 0.812398 | 0.784064 | 0.037* | |
H36C | 0.856117 | 0.791043 | 0.733061 | 0.037* | |
C1 | 0.61626 (14) | 0.96213 (13) | 0.84464 (12) | 0.0195 (7) | |
C2 | 0.56820 (14) | 0.99352 (14) | 0.86073 (12) | 0.0204 (7) | |
C3 | 0.57101 (15) | 1.04780 (14) | 0.85999 (13) | 0.0224 (7) | |
H3 | 0.605487 | 1.064580 | 0.851707 | 0.027* | |
C4 | 0.52421 (16) | 1.07772 (15) | 0.87116 (14) | 0.0268 (8) | |
H4 | 0.526494 | 1.114895 | 0.870540 | 0.032* | |
C5 | 0.47382 (16) | 1.05329 (16) | 0.88331 (14) | 0.0297 (8) | |
H5 | 0.441234 | 1.073736 | 0.890492 | 0.036* | |
C6 | 0.47103 (16) | 0.99914 (16) | 0.88496 (14) | 0.0281 (8) | |
H6 | 0.436768 | 0.982611 | 0.893902 | 0.034* | |
C7 | 0.51796 (15) | 0.96864 (15) | 0.87366 (13) | 0.0229 (7) | |
H7 | 0.515877 | 0.931468 | 0.874707 | 0.028* | |
C8 | 0.80033 (14) | 0.82073 (14) | 0.89758 (13) | 0.0205 (7) | |
C9 | 0.81943 (15) | 0.79595 (14) | 0.94777 (13) | 0.0220 (7) | |
C10 | 0.84377 (16) | 0.82556 (15) | 0.99044 (14) | 0.0269 (8) | |
H10 | 0.847272 | 0.862496 | 0.987526 | 0.032* | |
C11 | 0.86302 (17) | 0.80141 (16) | 1.03735 (14) | 0.0297 (8) | |
H11 | 0.879622 | 0.821912 | 1.066435 | 0.036* | |
C12 | 0.85821 (17) | 0.74792 (16) | 1.04203 (14) | 0.0294 (8) | |
H12 | 0.871647 | 0.731461 | 1.074163 | 0.035* | |
C13 | 0.83370 (18) | 0.71835 (16) | 0.99966 (15) | 0.0321 (9) | |
H13 | 0.830140 | 0.681445 | 1.002815 | 0.039* | |
C14 | 0.81423 (17) | 0.74206 (15) | 0.95251 (15) | 0.0293 (8) | |
H14 | 0.797376 | 0.721452 | 0.923569 | 0.035* | |
C15 | 0.97205 (15) | 0.93540 (14) | 0.84566 (13) | 0.0206 (7) | |
C16 | 1.03290 (15) | 0.95550 (15) | 0.86742 (13) | 0.0232 (7) | |
C17 | 1.08101 (16) | 0.92040 (16) | 0.88275 (14) | 0.0270 (8) | |
H17 | 1.074405 | 0.883665 | 0.879632 | 0.032* | |
C18 | 1.13812 (17) | 0.93985 (18) | 0.90245 (16) | 0.0370 (10) | |
H18 | 1.170866 | 0.916180 | 0.912583 | 0.044* | |
C19 | 1.14842 (18) | 0.99319 (19) | 0.90767 (17) | 0.0405 (10) | |
H19 | 1.187814 | 1.006031 | 0.921638 | 0.049* | |
C20 | 1.10103 (18) | 1.02764 (18) | 0.89243 (18) | 0.0412 (10) | |
H20 | 1.107822 | 1.064323 | 0.895995 | 0.049* | |
C21 | 1.04357 (17) | 1.00893 (16) | 0.87193 (16) | 0.0323 (9) | |
H21 | 1.011337 | 1.032886 | 0.860920 | 0.039* | |
C22 | 0.79369 (17) | 1.07116 (14) | 0.81602 (14) | 0.0264 (8) | |
H22A | 0.783033 | 1.077766 | 0.779200 | 0.040* | |
H22B | 0.833925 | 1.085695 | 0.829656 | 0.040* | |
H22C | 0.763752 | 1.087872 | 0.832926 | 0.040* | |
C23 | 0.80943 (15) | 1.00180 (14) | 0.88000 (13) | 0.0232 (7) | |
H23A | 0.849431 | 1.016029 | 0.894945 | 0.035* | |
H23B | 0.809954 | 0.963609 | 0.883998 | 0.035* | |
H23C | 0.778992 | 1.016896 | 0.897425 | 0.035* | |
C24 | 0.87044 (14) | 1.04135 (13) | 0.69410 (13) | 0.0184 (7) | |
C25 | 0.90677 (14) | 1.08673 (13) | 0.68413 (13) | 0.0184 (7) | |
C26 | 0.93104 (15) | 1.12008 (13) | 0.72404 (13) | 0.0207 (7) | |
H26 | 0.923833 | 1.113508 | 0.757328 | 0.025* | |
C27 | 0.96558 (15) | 1.16271 (14) | 0.71565 (14) | 0.0235 (7) | |
H27 | 0.982144 | 1.185327 | 0.743111 | 0.028* | |
C28 | 0.97604 (16) | 1.17244 (15) | 0.66709 (15) | 0.0284 (8) | |
H28 | 0.999347 | 1.202053 | 0.661258 | 0.034* | |
C29 | 0.95277 (18) | 1.13933 (16) | 0.62717 (15) | 0.0333 (9) | |
H29 | 0.960339 | 1.145994 | 0.594010 | 0.040* | |
C30 | 0.91817 (17) | 1.09614 (15) | 0.63557 (14) | 0.0282 (8) | |
H30 | 0.902382 | 1.073135 | 0.608205 | 0.034* | |
C31 | 0.64054 (14) | 1.04421 (14) | 0.70026 (13) | 0.0217 (7) | |
C32 | 0.59486 (15) | 1.08617 (14) | 0.69033 (14) | 0.0237 (7) | |
C33 | 0.57201 (16) | 1.10708 (14) | 0.73043 (16) | 0.0291 (8) | |
H33 | 0.588194 | 1.096473 | 0.764481 | 0.035* | |
C34 | 0.52532 (17) | 1.14364 (15) | 0.72083 (18) | 0.0351 (10) | |
H34 | 0.509163 | 1.157565 | 0.748302 | 0.042* | |
C35 | 0.50252 (17) | 1.15966 (16) | 0.67173 (19) | 0.0402 (11) | |
H35 | 0.470269 | 1.184292 | 0.665319 | 0.048* | |
C36 | 0.5263 (2) | 1.14006 (17) | 0.63149 (18) | 0.0433 (11) | |
H36 | 0.511366 | 1.152142 | 0.597715 | 0.052* | |
C37 | 0.57202 (18) | 1.10279 (16) | 0.64060 (16) | 0.0355 (9) | |
H37 | 0.587716 | 1.088625 | 0.612990 | 0.043* | |
C38 | 0.55178 (14) | 0.89463 (13) | 0.62075 (12) | 0.0178 (7) | |
C39 | 0.49076 (14) | 0.90553 (13) | 0.59108 (13) | 0.0186 (7) | |
C40 | 0.44038 (15) | 0.88391 (14) | 0.60693 (13) | 0.0224 (7) | |
H40 | 0.445709 | 0.861700 | 0.636017 | 0.027* | |
C41 | 0.38281 (16) | 0.89509 (15) | 0.57996 (15) | 0.0274 (8) | |
H41 | 0.348535 | 0.881153 | 0.591161 | 0.033* | |
C42 | 0.37463 (16) | 0.92630 (16) | 0.53694 (15) | 0.0318 (9) | |
H42 | 0.334881 | 0.933811 | 0.518715 | 0.038* | |
C43 | 0.42458 (17) | 0.94672 (16) | 0.52033 (15) | 0.0313 (9) | |
H43 | 0.419141 | 0.967458 | 0.490231 | 0.038* | |
C44 | 0.48232 (16) | 0.93674 (15) | 0.54779 (14) | 0.0249 (8) | |
H44 | 0.516422 | 0.951400 | 0.536885 | 0.030* | |
C45 | 0.74726 (14) | 0.74971 (13) | 0.62146 (13) | 0.0192 (7) | |
C46 | 0.74600 (15) | 0.70509 (13) | 0.58607 (13) | 0.0208 (7) | |
C47 | 0.7125 (2) | 0.70717 (16) | 0.53689 (15) | 0.0351 (9) | |
H47 | 0.690199 | 0.737956 | 0.525375 | 0.042* | |
C48 | 0.7111 (2) | 0.66473 (17) | 0.50403 (16) | 0.0455 (12) | |
H48 | 0.687092 | 0.666204 | 0.470546 | 0.055* | |
C49 | 0.7445 (2) | 0.62057 (16) | 0.52016 (15) | 0.0354 (9) | |
H49 | 0.743775 | 0.591558 | 0.497748 | 0.042* | |
C50 | 0.77918 (17) | 0.61839 (15) | 0.56893 (16) | 0.0315 (9) | |
H50 | 0.802537 | 0.587982 | 0.579812 | 0.038* | |
C51 | 0.78007 (16) | 0.66019 (15) | 0.60199 (15) | 0.0276 (8) | |
H51 | 0.803844 | 0.658387 | 0.635532 | 0.033* | |
C52 | 0.90386 (15) | 0.88046 (13) | 0.60430 (13) | 0.0204 (7) | |
C53 | 0.9427 (3) | 0.8923 (3) | 0.5670 (3) | 0.019 (2) | 0.52 (2) |
C54 | 0.9259 (3) | 0.9295 (4) | 0.5288 (3) | 0.021 (2) | 0.52 (2) |
H54 | 0.887547 | 0.946301 | 0.524891 | 0.025* | 0.52 (2) |
C55 | 0.9651 (4) | 0.9423 (4) | 0.49653 (19) | 0.027 (2) | 0.52 (2) |
H55 | 0.953581 | 0.967788 | 0.470493 | 0.032* | 0.52 (2) |
C56 | 1.0212 (4) | 0.9178 (4) | 0.5023 (3) | 0.029 (2) | 0.52 (2) |
H56 | 1.047996 | 0.926523 | 0.480240 | 0.034* | 0.52 (2) |
C57 | 1.0380 (4) | 0.8805 (3) | 0.5404 (4) | 0.029 (2) | 0.52 (2) |
H57 | 1.076378 | 0.863769 | 0.544384 | 0.034* | 0.52 (2) |
C58 | 0.9988 (4) | 0.8678 (3) | 0.5727 (4) | 0.030 (2) | 0.52 (2) |
H58 | 1.010344 | 0.842280 | 0.598781 | 0.036* | 0.52 (2) |
C53B | 0.9510 (3) | 0.8850 (4) | 0.5731 (3) | 0.020 (3) | 0.48 (2) |
C54B | 0.9369 (3) | 0.9145 (4) | 0.5286 (3) | 0.022 (2) | 0.48 (2) |
H54B | 0.897605 | 0.929155 | 0.518458 | 0.027* | 0.48 (2) |
C55B | 0.9804 (4) | 0.9227 (5) | 0.4990 (2) | 0.027 (3) | 0.48 (2) |
H55B | 0.970809 | 0.942903 | 0.468650 | 0.032* | 0.48 (2) |
C56B | 1.0380 (4) | 0.9013 (5) | 0.5139 (3) | 0.029 (3) | 0.48 (2) |
H56B | 1.067720 | 0.906895 | 0.493711 | 0.035* | 0.48 (2) |
C57B | 1.0521 (3) | 0.8718 (3) | 0.5584 (4) | 0.032 (3) | 0.48 (2) |
H57B | 1.091428 | 0.857139 | 0.568580 | 0.038* | 0.48 (2) |
C58B | 1.0086 (3) | 0.8636 (3) | 0.5880 (4) | 0.022 (2) | 0.48 (2) |
H58B | 1.018224 | 0.843390 | 0.618389 | 0.027* | 0.48 (2) |
C59 | 0.71463 (17) | 1.00705 (15) | 0.57857 (14) | 0.0274 (8) | |
H59A | 0.734067 | 1.012550 | 0.549249 | 0.041* | |
H59B | 0.732159 | 1.031147 | 0.606118 | 0.041* | |
H59C | 0.671039 | 1.013698 | 0.568363 | 0.041* | |
C60 | 0.71215 (16) | 0.91489 (15) | 0.55483 (13) | 0.0248 (8) | |
H60A | 0.670427 | 0.919182 | 0.536036 | 0.037* | |
H60B | 0.717506 | 0.879371 | 0.568976 | 0.037* | |
H60C | 0.740281 | 0.920507 | 0.531638 | 0.037* | |
C61 | 0.58513 (17) | 0.79503 (16) | 0.77741 (16) | 0.0328 (9) | |
H61A | 0.554712 | 0.779433 | 0.750158 | 0.049* | |
H61B | 0.574552 | 0.831696 | 0.782251 | 0.049* | |
H61C | 0.586231 | 0.775604 | 0.809221 | 0.049* | |
C62 | 0.66572 (18) | 0.73832 (16) | 0.75659 (18) | 0.0370 (10) | |
H62A | 0.668548 | 0.719123 | 0.788751 | 0.056* | |
H62B | 0.705518 | 0.738896 | 0.746953 | 0.056* | |
H62C | 0.636391 | 0.720926 | 0.729742 | 0.056* | |
C63 | 0.8606 (2) | 0.73747 (17) | 0.7866 (2) | 0.0443 (11) | |
H63A | 0.859754 | 0.707533 | 0.763499 | 0.066* | |
H63B | 0.819812 | 0.743784 | 0.792929 | 0.066* | |
H63C | 0.888240 | 0.729879 | 0.819022 | 0.066* | |
C64 | 0.94420 (19) | 0.77971 (17) | 0.75350 (17) | 0.0371 (9) | |
H64A | 0.972817 | 0.775694 | 0.786045 | 0.056* | |
H64B | 0.954343 | 0.811300 | 0.736076 | 0.056* | |
H64C | 0.946674 | 0.748989 | 0.731984 | 0.056* | |
Ta1A | 0.26714 (2) | 0.72176 (2) | 0.71402 (2) | 0.01344 (3) | |
Ta2A | 0.29513 (2) | 0.74260 (2) | 0.85171 (2) | 0.01326 (3) | |
O1A | 0.27922 (9) | 0.75693 (8) | 0.77928 (8) | 0.0142 (4) | |
N1A | 0.13400 (12) | 0.70670 (11) | 0.65006 (10) | 0.0184 (6) | |
N2A | 0.16996 (12) | 0.73609 (11) | 0.68461 (11) | 0.0199 (6) | |
N3A | 0.14053 (13) | 0.77740 (12) | 0.69751 (12) | 0.0275 (7) | |
N4A | 0.08356 (13) | 0.77494 (13) | 0.67209 (13) | 0.0303 (7) | |
N5A | 0.23949 (12) | 0.81042 (11) | 0.62773 (10) | 0.0194 (6) | |
N6A | 0.25839 (12) | 0.79982 (11) | 0.67745 (10) | 0.0192 (6) | |
N7A | 0.26897 (14) | 0.84346 (12) | 0.70444 (12) | 0.0278 (7) | |
N8A | 0.25557 (15) | 0.88409 (12) | 0.67244 (12) | 0.0288 (7) | |
N9A | 0.38677 (12) | 0.70156 (11) | 0.66938 (10) | 0.0175 (6) | |
N10A | 0.35469 (12) | 0.73677 (11) | 0.69102 (10) | 0.0168 (6) | |
N11A | 0.38599 (13) | 0.78081 (11) | 0.70247 (12) | 0.0241 (6) | |
N12A | 0.43915 (13) | 0.77517 (12) | 0.68886 (12) | 0.0248 (6) | |
N13A | 0.25854 (12) | 0.65860 (10) | 0.67350 (10) | 0.0162 (5) | |
N18A | 0.17617 (12) | 0.63601 (11) | 0.75149 (10) | 0.0180 (6) | |
N19A | 0.21718 (11) | 0.67334 (11) | 0.76438 (10) | 0.0164 (5) | |
N20A | 0.22933 (12) | 0.67997 (10) | 0.81466 (10) | 0.0167 (6) | |
N21A | 0.19661 (12) | 0.64639 (11) | 0.83615 (11) | 0.0192 (6) | |
N14A | 0.36445 (12) | 0.63040 (10) | 0.75573 (10) | 0.0170 (6) | |
N15A | 0.33665 (11) | 0.67364 (10) | 0.76658 (10) | 0.0153 (5) | |
N16A | 0.34704 (12) | 0.68041 (10) | 0.81706 (10) | 0.0166 (5) | |
N17A | 0.38166 (12) | 0.64206 (11) | 0.84009 (10) | 0.0182 (6) | |
N22A | 0.18552 (12) | 0.73668 (11) | 0.90947 (10) | 0.0186 (6) | |
N23A | 0.20570 (12) | 0.75949 (11) | 0.87101 (10) | 0.0177 (6) | |
N24A | 0.16173 (13) | 0.78632 (13) | 0.84101 (13) | 0.0298 (7) | |
N25A | 0.11198 (13) | 0.78163 (13) | 0.86037 (13) | 0.0307 (7) | |
N26A | 0.32430 (12) | 0.85444 (11) | 0.90694 (10) | 0.0196 (6) | |
N27A | 0.29329 (12) | 0.82800 (11) | 0.86626 (10) | 0.0180 (6) | |
N28A | 0.26022 (13) | 0.86109 (12) | 0.83374 (11) | 0.0251 (6) | |
N29A | 0.26961 (13) | 0.90938 (11) | 0.85203 (12) | 0.0248 (6) | |
N30A | 0.43523 (12) | 0.75290 (11) | 0.90586 (10) | 0.0174 (6) | |
N31A | 0.39034 (11) | 0.76951 (10) | 0.86839 (10) | 0.0155 (5) | |
N32A | 0.40948 (12) | 0.80781 (12) | 0.84174 (11) | 0.0226 (6) | |
N33A | 0.46722 (12) | 0.81703 (12) | 0.86116 (11) | 0.0236 (6) | |
N34A | 0.30935 (12) | 0.69495 (11) | 0.90885 (10) | 0.0171 (6) | |
N35A | 0.14406 (13) | 0.86915 (11) | 0.76003 (11) | 0.0231 (6) | |
H35D | 0.154847 | 0.846480 | 0.737079 | 0.028* | |
H35E | 0.165763 | 0.860689 | 0.791452 | 0.028* | |
N36A | 0.38820 (13) | 0.88081 (12) | 0.76051 (12) | 0.0259 (7) | |
H36D | 0.365967 | 0.863438 | 0.733412 | 0.031* | |
H36E | 0.388013 | 0.861240 | 0.788963 | 0.031* | |
C1A | 0.08082 (15) | 0.73124 (13) | 0.64343 (13) | 0.0202 (7) | |
C2A | 0.02598 (15) | 0.71488 (13) | 0.60712 (13) | 0.0206 (7) | |
C3A | 0.02972 (16) | 0.68132 (14) | 0.56685 (13) | 0.0237 (7) | |
H3A | 0.067878 | 0.667574 | 0.563286 | 0.028* | |
C4A | −0.02221 (17) | 0.66786 (15) | 0.53183 (14) | 0.0281 (8) | |
H4A | −0.019619 | 0.645068 | 0.504224 | 0.034* | |
C5A | −0.07799 (17) | 0.68786 (15) | 0.53732 (15) | 0.0308 (9) | |
H5A | −0.113588 | 0.678452 | 0.513546 | 0.037* | |
C6A | −0.08192 (16) | 0.72116 (15) | 0.57696 (16) | 0.0326 (9) | |
H6A | −0.120201 | 0.734810 | 0.580292 | 0.039* | |
C7A | −0.03028 (16) | 0.73500 (15) | 0.61219 (15) | 0.0270 (8) | |
H7A | −0.033190 | 0.758006 | 0.639561 | 0.032* | |
C8A | 0.23703 (15) | 0.86233 (14) | 0.62615 (13) | 0.0210 (7) | |
C9A | 0.21752 (15) | 0.89393 (14) | 0.57955 (14) | 0.0238 (7) | |
C10A | 0.21072 (14) | 0.87161 (14) | 0.53135 (13) | 0.0229 (7) | |
H10A | 0.219301 | 0.835462 | 0.528007 | 0.028* | |
C11A | 0.19141 (16) | 0.90192 (16) | 0.48800 (14) | 0.0298 (8) | |
H11A | 0.187230 | 0.886509 | 0.455124 | 0.036* | |
C12A | 0.17826 (18) | 0.95440 (17) | 0.49252 (15) | 0.0342 (9) | |
H12A | 0.164128 | 0.974883 | 0.462865 | 0.041* | |
C13A | 0.1858 (2) | 0.97693 (17) | 0.54033 (16) | 0.0405 (10) | |
H13A | 0.177471 | 1.013174 | 0.543428 | 0.049* | |
C14A | 0.2053 (2) | 0.94704 (16) | 0.58403 (16) | 0.0357 (9) | |
H14A | 0.210396 | 0.962811 | 0.616810 | 0.043* | |
C15A | 0.43839 (14) | 0.72680 (13) | 0.66868 (12) | 0.0183 (7) | |
C16A | 0.48935 (15) | 0.70549 (14) | 0.64756 (12) | 0.0205 (7) | |
C17A | 0.53079 (16) | 0.74017 (15) | 0.63326 (15) | 0.0279 (8) | |
H17A | 0.526119 | 0.776843 | 0.637310 | 0.033* | |
C18A | 0.57896 (17) | 0.72121 (16) | 0.61308 (16) | 0.0319 (9) | |
H18A | 0.607160 | 0.744969 | 0.603379 | 0.038* | |
C19A | 0.58592 (17) | 0.66808 (16) | 0.60711 (15) | 0.0316 (9) | |
H19A | 0.618737 | 0.655231 | 0.593108 | 0.038* | |
C20A | 0.54523 (19) | 0.63356 (17) | 0.62148 (17) | 0.0375 (10) | |
H20A | 0.550157 | 0.596920 | 0.617404 | 0.045* | |
C21A | 0.49685 (17) | 0.65217 (15) | 0.64197 (15) | 0.0295 (8) | |
H21A | 0.469109 | 0.628226 | 0.652070 | 0.035* | |
C22A | 0.25478 (16) | 0.60210 (13) | 0.67613 (13) | 0.0228 (7) | |
H22D | 0.263403 | 0.590988 | 0.711948 | 0.034* | |
H22E | 0.284448 | 0.586328 | 0.658299 | 0.034* | |
H22F | 0.213940 | 0.590686 | 0.659922 | 0.034* | |
C23A | 0.25146 (15) | 0.67814 (14) | 0.62072 (12) | 0.0209 (7) | |
H23D | 0.284994 | 0.665252 | 0.605634 | 0.031* | |
H23E | 0.251723 | 0.716551 | 0.620919 | 0.031* | |
H23F | 0.212962 | 0.665587 | 0.600516 | 0.031* | |
C31A | 0.16464 (14) | 0.61984 (13) | 0.79628 (13) | 0.0186 (7) | |
C32A | 0.12045 (15) | 0.57897 (13) | 0.80175 (13) | 0.0202 (7) | |
C33A | 0.08205 (15) | 0.55939 (13) | 0.75887 (14) | 0.0225 (7) | |
H33A | 0.086103 | 0.570649 | 0.725816 | 0.027* | |
C34A | 0.03751 (16) | 0.52318 (14) | 0.76432 (15) | 0.0260 (8) | |
H34A | 0.011033 | 0.509769 | 0.734975 | 0.031* | |
C35A | 0.03181 (16) | 0.50673 (14) | 0.81247 (16) | 0.0283 (8) | |
H35A | 0.000916 | 0.482483 | 0.816103 | 0.034* | |
C36A | 0.07049 (19) | 0.52521 (16) | 0.85504 (16) | 0.0355 (9) | |
H36A | 0.067049 | 0.512993 | 0.887937 | 0.043* | |
C37A | 0.11467 (18) | 0.56177 (16) | 0.85006 (15) | 0.0330 (9) | |
H37A | 0.140934 | 0.575053 | 0.879585 | 0.040* | |
C24A | 0.39164 (14) | 0.61164 (13) | 0.80118 (12) | 0.0177 (7) | |
C25A | 0.42659 (15) | 0.56266 (13) | 0.80780 (13) | 0.0197 (7) | |
C30A | 0.4372 (2) | 0.53736 (15) | 0.85475 (15) | 0.0341 (9) | |
H30A | 0.421512 | 0.551642 | 0.882339 | 0.041* | |
C29A | 0.4705 (2) | 0.49138 (16) | 0.86147 (15) | 0.0398 (10) | |
H29A | 0.477236 | 0.473901 | 0.893491 | 0.048* | |
C28A | 0.49391 (17) | 0.47089 (14) | 0.82141 (15) | 0.0296 (8) | |
H28A | 0.517831 | 0.439945 | 0.826238 | 0.036* | |
C27A | 0.48240 (15) | 0.49559 (14) | 0.77435 (14) | 0.0242 (7) | |
H27A | 0.497901 | 0.481094 | 0.746775 | 0.029* | |
C26A | 0.44857 (14) | 0.54115 (13) | 0.76712 (13) | 0.0205 (7) | |
H26A | 0.440368 | 0.557690 | 0.734627 | 0.025* | |
C38A | 0.12797 (15) | 0.75121 (13) | 0.90228 (13) | 0.0192 (7) | |
C39A | 0.08618 (15) | 0.73592 (14) | 0.93581 (13) | 0.0222 (7) | |
C40A | 0.03213 (17) | 0.76313 (16) | 0.93421 (16) | 0.0303 (8) | |
H40A | 0.021798 | 0.791631 | 0.911249 | 0.036* | |
C41A | −0.00674 (18) | 0.74835 (18) | 0.96645 (18) | 0.0393 (10) | |
H41A | −0.043615 | 0.766801 | 0.965420 | 0.047* | |
C42A | 0.00833 (19) | 0.70690 (19) | 0.99990 (16) | 0.0393 (10) | |
H42A | −0.018244 | 0.696943 | 1.021793 | 0.047* | |
C43A | 0.06179 (18) | 0.67998 (18) | 1.00159 (15) | 0.0355 (9) | |
H43A | 0.071860 | 0.651434 | 1.024541 | 0.043* | |
C44A | 0.10100 (16) | 0.69446 (15) | 0.96983 (14) | 0.0267 (8) | |
H44A | 0.137981 | 0.676028 | 0.971340 | 0.032* | |
C45A | 0.30932 (14) | 0.90431 (13) | 0.89672 (12) | 0.0169 (6) | |
C46A | 0.33240 (14) | 0.94901 (13) | 0.92958 (13) | 0.0190 (7) | |
C51A | 0.31297 (16) | 0.99956 (14) | 0.91548 (14) | 0.0256 (8) | |
H51A | 0.284160 | 1.005199 | 0.884822 | 0.031* | |
C50A | 0.33554 (19) | 1.04177 (15) | 0.94603 (16) | 0.0333 (9) | |
H50A | 0.321667 | 1.076146 | 0.936267 | 0.040* | |
C49A | 0.37789 (19) | 1.03455 (15) | 0.99045 (15) | 0.0333 (9) | |
H49A | 0.393391 | 1.063665 | 1.011123 | 0.040* | |
C48A | 0.39740 (19) | 0.98431 (16) | 1.00437 (15) | 0.0334 (9) | |
H48A | 0.426540 | 0.978875 | 1.034872 | 0.040* | |
C47A | 0.37489 (17) | 0.94183 (14) | 0.97430 (14) | 0.0257 (8) | |
H47A | 0.388641 | 0.907488 | 0.984359 | 0.031* | |
C52A | 0.48212 (15) | 0.78308 (13) | 0.90026 (12) | 0.0181 (7) | |
C53A | 0.54360 (14) | 0.78027 (13) | 0.93194 (13) | 0.0199 (7) | |
C58A | 0.58885 (16) | 0.81337 (15) | 0.92083 (14) | 0.0268 (8) | |
H58A | 0.579671 | 0.837497 | 0.893297 | 0.032* | |
C57A | 0.64684 (17) | 0.81102 (17) | 0.94981 (16) | 0.0343 (9) | |
H57A | 0.677356 | 0.833570 | 0.942030 | 0.041* | |
C56A | 0.66094 (16) | 0.77606 (17) | 0.99014 (15) | 0.0329 (9) | |
H56A | 0.700987 | 0.774418 | 1.009752 | 0.040* | |
C55A | 0.61601 (17) | 0.74341 (16) | 1.00168 (15) | 0.0300 (8) | |
H55A | 0.625272 | 0.719757 | 1.029597 | 0.036* | |
C54A | 0.55746 (16) | 0.74526 (14) | 0.97245 (14) | 0.0245 (8) | |
H54A | 0.527028 | 0.722595 | 0.980210 | 0.029* | |
C59A | 0.31041 (17) | 0.64000 (14) | 0.92362 (14) | 0.0250 (8) | |
H59D | 0.350514 | 0.631164 | 0.943588 | 0.037* | |
H59E | 0.301788 | 0.618065 | 0.892924 | 0.037* | |
H59F | 0.279657 | 0.633769 | 0.944280 | 0.037* | |
C60A | 0.32171 (15) | 0.73029 (13) | 0.95311 (12) | 0.0200 (7) | |
H60D | 0.291769 | 0.724323 | 0.974610 | 0.030* | |
H60E | 0.319186 | 0.766742 | 0.941294 | 0.030* | |
H60F | 0.362430 | 0.723389 | 0.972948 | 0.030* | |
C61A | 0.07900 (16) | 0.86250 (15) | 0.76007 (14) | 0.0276 (8) | |
H61D | 0.066119 | 0.889048 | 0.782209 | 0.041* | |
H61E | 0.071987 | 0.827473 | 0.772804 | 0.041* | |
H61F | 0.055674 | 0.866563 | 0.725221 | 0.041* | |
C62A | 0.16001 (17) | 0.92300 (16) | 0.74715 (18) | 0.0378 (10) | |
H62D | 0.135590 | 0.932971 | 0.713970 | 0.057* | |
H62E | 0.203086 | 0.924437 | 0.745512 | 0.057* | |
H62F | 0.151936 | 0.947298 | 0.773421 | 0.057* | |
C63A | 0.35920 (18) | 0.93188 (17) | 0.76607 (17) | 0.0361 (9) | |
H63D | 0.383836 | 0.951506 | 0.794253 | 0.054* | |
H63E | 0.318693 | 0.926070 | 0.773309 | 0.054* | |
H63F | 0.355828 | 0.951920 | 0.734344 | 0.054* | |
C64A | 0.45147 (16) | 0.88582 (15) | 0.75288 (15) | 0.0277 (8) | |
H64D | 0.452140 | 0.907292 | 0.722588 | 0.042* | |
H64E | 0.467745 | 0.850938 | 0.748128 | 0.042* | |
H64F | 0.476311 | 0.902523 | 0.782898 | 0.042* | |
C1S | 1.0077 (4) | 1.1023 (2) | 1.0167 (4) | 0.065 (3)* | 0.5 |
H1SA | 0.967672 | 1.118836 | 1.008921 | 0.098* | 0.5 |
H1SB | 1.025923 | 1.107962 | 1.052736 | 0.098* | 0.5 |
H1SC | 1.033730 | 1.117785 | 0.995226 | 0.098* | 0.5 |
C2S | 1.0013 (3) | 1.0443 (2) | 1.0062 (3) | 0.073 (3)* | 0.5 |
C3S | 0.9442 (3) | 1.0215 (3) | 0.9891 (3) | 0.060 (3)* | 0.5 |
H3S | 0.909175 | 1.043135 | 0.983254 | 0.072* | 0.5 |
C4S | 0.9381 (4) | 0.9676 (3) | 0.9804 (4) | 0.077 (4)* | 0.5 |
H4S | 0.899009 | 0.952906 | 0.968850 | 0.093* | 0.5 |
C5S | 0.9891 (5) | 0.9354 (2) | 0.9888 (4) | 0.096 (5)* | 0.5 |
H5S | 0.985033 | 0.898684 | 0.982984 | 0.115* | 0.5 |
C6S | 1.0463 (5) | 0.9575 (3) | 1.0057 (5) | 0.103 (5)* | 0.5 |
H6S | 1.081330 | 0.935763 | 1.011393 | 0.124* | 0.5 |
C7S | 1.0522 (3) | 1.0114 (3) | 1.0143 (4) | 0.105 (5)* | 0.5 |
H7S | 1.091347 | 1.025998 | 1.025764 | 0.127* | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ta1 | 0.01097 (6) | 0.01775 (7) | 0.01564 (6) | 0.00017 (5) | 0.00330 (5) | 0.00109 (5) |
Ta2 | 0.01086 (6) | 0.01959 (7) | 0.01530 (7) | −0.00063 (5) | 0.00306 (5) | 0.00148 (5) |
O1 | 0.0135 (10) | 0.0175 (11) | 0.0151 (11) | −0.0009 (8) | 0.0035 (8) | 0.0003 (9) |
N1 | 0.0151 (13) | 0.0231 (15) | 0.0205 (14) | 0.0003 (11) | 0.0057 (11) | −0.0015 (12) |
N2 | 0.0168 (13) | 0.0202 (15) | 0.0193 (14) | −0.0017 (11) | 0.0058 (11) | −0.0011 (11) |
N3 | 0.0198 (15) | 0.0264 (17) | 0.0386 (18) | −0.0044 (12) | 0.0114 (13) | −0.0051 (14) |
N4 | 0.0201 (15) | 0.0281 (17) | 0.0428 (19) | −0.0041 (12) | 0.0147 (14) | −0.0086 (14) |
N5 | 0.0173 (14) | 0.0271 (16) | 0.0188 (14) | 0.0026 (11) | 0.0019 (11) | 0.0047 (12) |
N6 | 0.0164 (13) | 0.0197 (14) | 0.0176 (14) | −0.0006 (11) | 0.0027 (11) | 0.0005 (11) |
N7 | 0.0241 (15) | 0.0248 (16) | 0.0234 (15) | 0.0007 (12) | 0.0037 (12) | 0.0029 (12) |
N8 | 0.0267 (16) | 0.0268 (16) | 0.0216 (15) | 0.0012 (13) | 0.0008 (12) | 0.0072 (13) |
N9 | 0.0152 (13) | 0.0234 (15) | 0.0199 (14) | −0.0011 (11) | 0.0022 (11) | 0.0014 (12) |
N10 | 0.0171 (13) | 0.0199 (14) | 0.0186 (14) | 0.0010 (11) | 0.0037 (11) | 0.0020 (11) |
N11 | 0.0154 (14) | 0.0258 (16) | 0.0327 (17) | 0.0018 (12) | 0.0018 (12) | −0.0040 (13) |
N12 | 0.0174 (14) | 0.0268 (17) | 0.0337 (17) | 0.0028 (12) | 0.0044 (12) | −0.0038 (13) |
N13 | 0.0149 (13) | 0.0203 (15) | 0.0204 (14) | −0.0026 (11) | 0.0043 (11) | −0.0063 (11) |
N14 | 0.0128 (13) | 0.0203 (15) | 0.0216 (14) | −0.0023 (11) | 0.0036 (11) | 0.0022 (11) |
N15 | 0.0139 (13) | 0.0191 (14) | 0.0174 (13) | −0.0014 (10) | 0.0033 (10) | −0.0015 (11) |
N16 | 0.0134 (13) | 0.0206 (15) | 0.0201 (14) | 0.0013 (11) | 0.0066 (11) | 0.0014 (11) |
N17 | 0.0142 (13) | 0.0220 (15) | 0.0222 (14) | −0.0008 (11) | 0.0045 (11) | 0.0051 (12) |
N18 | 0.0162 (13) | 0.0191 (14) | 0.0259 (15) | 0.0033 (11) | 0.0052 (11) | 0.0043 (12) |
N19 | 0.0126 (13) | 0.0216 (15) | 0.0214 (14) | 0.0037 (11) | 0.0033 (11) | −0.0022 (11) |
N20 | 0.0125 (13) | 0.0212 (15) | 0.0219 (14) | 0.0010 (11) | 0.0011 (11) | 0.0043 (12) |
N21 | 0.0140 (13) | 0.0218 (15) | 0.0265 (15) | 0.0019 (11) | 0.0012 (11) | 0.0031 (12) |
N22 | 0.0133 (13) | 0.0258 (15) | 0.0171 (14) | −0.0004 (11) | 0.0013 (11) | −0.0002 (11) |
N23 | 0.0115 (13) | 0.0228 (15) | 0.0228 (14) | 0.0004 (11) | 0.0030 (11) | 0.0009 (12) |
N24 | 0.0147 (14) | 0.0298 (17) | 0.0291 (16) | −0.0019 (12) | 0.0033 (12) | 0.0092 (13) |
N25 | 0.0136 (14) | 0.0312 (17) | 0.0277 (16) | −0.0017 (12) | 0.0028 (12) | 0.0065 (13) |
N26 | 0.0188 (14) | 0.0263 (16) | 0.0248 (15) | 0.0036 (12) | 0.0025 (12) | −0.0033 (13) |
N27 | 0.0166 (13) | 0.0242 (15) | 0.0192 (14) | −0.0029 (11) | 0.0064 (11) | −0.0010 (12) |
N28 | 0.0402 (19) | 0.0256 (17) | 0.0244 (16) | −0.0065 (14) | 0.0060 (14) | −0.0008 (13) |
N29 | 0.0423 (19) | 0.0212 (16) | 0.0273 (17) | −0.0046 (14) | 0.0058 (14) | 0.0007 (13) |
N30 | 0.0179 (14) | 0.0274 (16) | 0.0197 (14) | −0.0029 (12) | 0.0080 (11) | −0.0010 (12) |
N31 | 0.0137 (13) | 0.0224 (15) | 0.0209 (14) | −0.0002 (11) | 0.0060 (11) | 0.0005 (12) |
N32 | 0.0196 (14) | 0.0227 (16) | 0.0331 (17) | 0.0035 (12) | 0.0090 (13) | 0.0070 (13) |
N33 | 0.0206 (15) | 0.0235 (16) | 0.0385 (18) | 0.0044 (12) | 0.0126 (13) | 0.0034 (14) |
N34 | 0.0147 (13) | 0.0284 (16) | 0.0184 (14) | −0.0005 (11) | 0.0032 (11) | 0.0055 (12) |
N35 | 0.0210 (15) | 0.0283 (17) | 0.0289 (16) | −0.0055 (12) | −0.0001 (12) | 0.0079 (13) |
N36 | 0.0291 (17) | 0.0228 (17) | 0.0376 (19) | 0.0039 (13) | −0.0026 (14) | −0.0030 (14) |
C1 | 0.0163 (16) | 0.0241 (18) | 0.0182 (16) | −0.0012 (13) | 0.0039 (13) | −0.0012 (13) |
C2 | 0.0153 (16) | 0.0310 (19) | 0.0148 (16) | −0.0009 (13) | 0.0024 (12) | −0.0039 (14) |
C3 | 0.0187 (16) | 0.0299 (19) | 0.0191 (17) | −0.0004 (14) | 0.0050 (13) | −0.0017 (14) |
C4 | 0.0264 (19) | 0.028 (2) | 0.0258 (19) | 0.0044 (15) | 0.0050 (15) | −0.0045 (15) |
C5 | 0.0206 (18) | 0.043 (2) | 0.0267 (19) | 0.0072 (16) | 0.0060 (15) | −0.0098 (17) |
C6 | 0.0183 (17) | 0.043 (2) | 0.0243 (18) | −0.0039 (15) | 0.0075 (14) | −0.0080 (16) |
C7 | 0.0174 (16) | 0.032 (2) | 0.0205 (17) | −0.0055 (14) | 0.0060 (13) | −0.0046 (15) |
C8 | 0.0156 (16) | 0.0246 (18) | 0.0223 (17) | 0.0014 (13) | 0.0063 (13) | 0.0018 (14) |
C9 | 0.0170 (16) | 0.0275 (19) | 0.0227 (17) | 0.0014 (13) | 0.0069 (13) | 0.0034 (14) |
C10 | 0.0284 (19) | 0.029 (2) | 0.0243 (19) | 0.0020 (15) | 0.0067 (15) | 0.0038 (15) |
C11 | 0.032 (2) | 0.039 (2) | 0.0181 (18) | 0.0048 (17) | 0.0043 (15) | 0.0019 (16) |
C12 | 0.0283 (19) | 0.040 (2) | 0.0199 (18) | 0.0065 (16) | 0.0050 (15) | 0.0110 (16) |
C13 | 0.034 (2) | 0.029 (2) | 0.033 (2) | 0.0008 (16) | 0.0035 (17) | 0.0119 (17) |
C14 | 0.029 (2) | 0.031 (2) | 0.0257 (19) | −0.0025 (16) | 0.0005 (15) | 0.0042 (16) |
C15 | 0.0161 (16) | 0.0258 (19) | 0.0202 (17) | 0.0013 (13) | 0.0044 (13) | 0.0030 (14) |
C16 | 0.0180 (17) | 0.033 (2) | 0.0193 (17) | 0.0009 (14) | 0.0049 (13) | 0.0025 (15) |
C17 | 0.0190 (17) | 0.032 (2) | 0.0288 (19) | 0.0016 (15) | 0.0024 (14) | 0.0028 (16) |
C18 | 0.0157 (18) | 0.054 (3) | 0.038 (2) | 0.0057 (17) | −0.0014 (16) | 0.009 (2) |
C19 | 0.0187 (19) | 0.058 (3) | 0.042 (2) | −0.0070 (18) | −0.0017 (17) | 0.005 (2) |
C20 | 0.027 (2) | 0.037 (2) | 0.057 (3) | −0.0079 (18) | 0.0011 (19) | −0.001 (2) |
C21 | 0.0210 (18) | 0.033 (2) | 0.041 (2) | 0.0008 (15) | 0.0014 (16) | 0.0032 (18) |
C22 | 0.0270 (19) | 0.0230 (19) | 0.030 (2) | −0.0012 (15) | 0.0073 (15) | −0.0023 (15) |
C23 | 0.0207 (17) | 0.0268 (19) | 0.0224 (18) | −0.0009 (14) | 0.0049 (14) | −0.0057 (15) |
C24 | 0.0117 (15) | 0.0208 (17) | 0.0227 (17) | 0.0015 (12) | 0.0033 (13) | 0.0012 (13) |
C25 | 0.0107 (14) | 0.0188 (17) | 0.0252 (17) | 0.0005 (12) | 0.0023 (13) | 0.0041 (13) |
C26 | 0.0226 (17) | 0.0206 (17) | 0.0208 (17) | 0.0016 (13) | 0.0085 (14) | 0.0019 (14) |
C27 | 0.0213 (17) | 0.0188 (17) | 0.0303 (19) | 0.0002 (13) | 0.0047 (14) | −0.0010 (14) |
C28 | 0.0258 (19) | 0.0247 (19) | 0.036 (2) | −0.0051 (15) | 0.0094 (16) | 0.0087 (16) |
C29 | 0.038 (2) | 0.038 (2) | 0.0243 (19) | −0.0088 (18) | 0.0079 (17) | 0.0085 (17) |
C30 | 0.0273 (19) | 0.032 (2) | 0.0243 (19) | −0.0054 (15) | 0.0026 (15) | 0.0024 (16) |
C31 | 0.0129 (15) | 0.0247 (18) | 0.0265 (18) | −0.0007 (13) | 0.0016 (13) | 0.0033 (14) |
C32 | 0.0146 (16) | 0.0203 (18) | 0.035 (2) | −0.0022 (13) | 0.0023 (14) | 0.0037 (15) |
C33 | 0.0232 (18) | 0.0223 (19) | 0.044 (2) | 0.0000 (14) | 0.0115 (16) | 0.0077 (17) |
C34 | 0.0258 (19) | 0.022 (2) | 0.063 (3) | −0.0015 (15) | 0.0213 (19) | 0.0016 (19) |
C35 | 0.0189 (19) | 0.027 (2) | 0.070 (3) | 0.0054 (15) | −0.0027 (19) | 0.002 (2) |
C36 | 0.040 (2) | 0.036 (2) | 0.045 (3) | 0.0147 (19) | −0.011 (2) | −0.001 (2) |
C37 | 0.032 (2) | 0.035 (2) | 0.036 (2) | 0.0088 (17) | −0.0013 (17) | −0.0007 (18) |
C38 | 0.0141 (15) | 0.0203 (17) | 0.0194 (16) | −0.0011 (12) | 0.0042 (12) | −0.0041 (13) |
C39 | 0.0150 (15) | 0.0205 (17) | 0.0202 (16) | −0.0001 (13) | 0.0037 (13) | −0.0036 (13) |
C40 | 0.0174 (16) | 0.0264 (19) | 0.0235 (17) | −0.0017 (13) | 0.0044 (13) | −0.0011 (14) |
C41 | 0.0151 (16) | 0.033 (2) | 0.034 (2) | −0.0046 (14) | 0.0066 (15) | −0.0013 (16) |
C42 | 0.0154 (17) | 0.038 (2) | 0.038 (2) | −0.0034 (15) | −0.0052 (15) | 0.0055 (18) |
C43 | 0.0248 (19) | 0.039 (2) | 0.028 (2) | 0.0001 (16) | 0.0008 (15) | 0.0110 (17) |
C44 | 0.0183 (17) | 0.031 (2) | 0.0251 (18) | −0.0026 (14) | 0.0044 (14) | 0.0025 (15) |
C45 | 0.0156 (15) | 0.0214 (18) | 0.0219 (17) | −0.0039 (13) | 0.0068 (13) | 0.0001 (13) |
C46 | 0.0214 (17) | 0.0205 (17) | 0.0228 (17) | −0.0037 (13) | 0.0095 (14) | 0.0003 (14) |
C47 | 0.048 (2) | 0.026 (2) | 0.029 (2) | 0.0104 (18) | 0.0011 (18) | 0.0016 (16) |
C48 | 0.077 (3) | 0.034 (2) | 0.021 (2) | 0.009 (2) | −0.001 (2) | −0.0020 (17) |
C49 | 0.055 (3) | 0.025 (2) | 0.029 (2) | 0.0017 (18) | 0.0143 (19) | −0.0052 (16) |
C50 | 0.028 (2) | 0.023 (2) | 0.044 (2) | 0.0058 (15) | 0.0086 (17) | 0.0022 (17) |
C51 | 0.0235 (18) | 0.027 (2) | 0.031 (2) | −0.0007 (15) | 0.0021 (15) | 0.0039 (16) |
C52 | 0.0171 (15) | 0.0195 (16) | 0.0260 (17) | −0.0030 (12) | 0.0073 (13) | −0.0052 (13) |
C53 | 0.016 (3) | 0.020 (4) | 0.022 (4) | 0.000 (3) | 0.008 (3) | −0.008 (3) |
C54 | 0.016 (3) | 0.030 (4) | 0.019 (3) | 0.003 (3) | 0.008 (2) | −0.005 (3) |
C55 | 0.025 (4) | 0.034 (4) | 0.023 (3) | −0.002 (3) | 0.008 (3) | −0.005 (3) |
C56 | 0.022 (4) | 0.035 (4) | 0.032 (4) | 0.002 (3) | 0.015 (3) | −0.007 (3) |
C57 | 0.018 (3) | 0.030 (4) | 0.041 (4) | 0.003 (3) | 0.012 (3) | −0.006 (3) |
C58 | 0.025 (4) | 0.027 (4) | 0.038 (4) | 0.002 (3) | 0.005 (3) | 0.001 (3) |
C53B | 0.017 (4) | 0.020 (4) | 0.023 (4) | −0.004 (3) | 0.005 (3) | −0.005 (3) |
C54B | 0.015 (3) | 0.026 (4) | 0.026 (4) | 0.004 (3) | 0.005 (3) | −0.007 (3) |
C55B | 0.026 (4) | 0.033 (4) | 0.022 (3) | −0.001 (3) | 0.007 (3) | −0.002 (3) |
C56B | 0.022 (4) | 0.037 (4) | 0.030 (4) | 0.000 (3) | 0.009 (3) | −0.006 (3) |
C57B | 0.020 (4) | 0.041 (4) | 0.035 (4) | 0.003 (3) | 0.004 (3) | −0.005 (3) |
C58B | 0.017 (3) | 0.024 (4) | 0.027 (4) | 0.002 (3) | 0.007 (3) | −0.006 (3) |
C59 | 0.0250 (18) | 0.034 (2) | 0.0232 (18) | −0.0006 (15) | 0.0053 (15) | 0.0121 (16) |
C60 | 0.0232 (18) | 0.036 (2) | 0.0162 (17) | −0.0011 (15) | 0.0054 (14) | 0.0038 (15) |
C61 | 0.0253 (19) | 0.029 (2) | 0.045 (2) | −0.0055 (16) | 0.0090 (17) | −0.0051 (18) |
C62 | 0.029 (2) | 0.033 (2) | 0.053 (3) | −0.0013 (17) | 0.0161 (19) | 0.0060 (19) |
C63 | 0.037 (2) | 0.036 (2) | 0.065 (3) | 0.0051 (19) | 0.022 (2) | 0.007 (2) |
C64 | 0.037 (2) | 0.032 (2) | 0.042 (2) | 0.0052 (18) | 0.0095 (19) | 0.0071 (18) |
Ta1A | 0.01206 (6) | 0.01466 (7) | 0.01334 (6) | 0.00030 (5) | 0.00184 (5) | 0.00029 (5) |
Ta2A | 0.01178 (6) | 0.01450 (7) | 0.01351 (6) | 0.00023 (5) | 0.00254 (5) | −0.00019 (5) |
O1A | 0.0135 (10) | 0.0173 (11) | 0.0117 (10) | −0.0019 (8) | 0.0021 (8) | −0.0012 (9) |
N1A | 0.0155 (13) | 0.0216 (15) | 0.0176 (14) | −0.0024 (11) | 0.0021 (11) | 0.0005 (11) |
N2A | 0.0170 (14) | 0.0193 (15) | 0.0205 (14) | 0.0005 (11) | −0.0032 (11) | −0.0050 (11) |
N3A | 0.0180 (15) | 0.0305 (17) | 0.0321 (17) | 0.0008 (12) | 0.0001 (13) | −0.0079 (14) |
N4A | 0.0174 (15) | 0.0339 (18) | 0.0365 (18) | 0.0043 (13) | −0.0020 (13) | −0.0088 (14) |
N5A | 0.0185 (14) | 0.0214 (15) | 0.0180 (14) | 0.0000 (11) | 0.0032 (11) | 0.0026 (11) |
N6A | 0.0192 (14) | 0.0190 (15) | 0.0191 (14) | 0.0000 (11) | 0.0035 (11) | 0.0006 (11) |
N7A | 0.0304 (17) | 0.0234 (16) | 0.0275 (16) | −0.0005 (13) | 0.0005 (13) | 0.0012 (13) |
N8A | 0.0364 (18) | 0.0215 (16) | 0.0265 (16) | 0.0008 (13) | 0.0010 (14) | 0.0045 (13) |
N9A | 0.0152 (13) | 0.0203 (14) | 0.0179 (14) | −0.0003 (11) | 0.0050 (11) | −0.0009 (11) |
N10A | 0.0185 (14) | 0.0170 (14) | 0.0155 (13) | −0.0013 (11) | 0.0054 (11) | −0.0001 (11) |
N11A | 0.0216 (15) | 0.0221 (16) | 0.0311 (17) | −0.0046 (12) | 0.0108 (13) | −0.0064 (13) |
N12A | 0.0196 (15) | 0.0255 (16) | 0.0319 (17) | −0.0062 (12) | 0.0114 (13) | −0.0048 (13) |
N13A | 0.0139 (13) | 0.0176 (14) | 0.0168 (13) | −0.0009 (10) | 0.0026 (10) | −0.0039 (11) |
N18A | 0.0156 (13) | 0.0184 (14) | 0.0202 (14) | −0.0013 (11) | 0.0040 (11) | −0.0002 (11) |
N19A | 0.0125 (12) | 0.0182 (14) | 0.0182 (14) | −0.0013 (10) | 0.0027 (10) | −0.0001 (11) |
N20A | 0.0147 (13) | 0.0164 (14) | 0.0191 (14) | −0.0012 (10) | 0.0033 (11) | 0.0011 (11) |
N21A | 0.0185 (14) | 0.0177 (14) | 0.0233 (15) | −0.0029 (11) | 0.0087 (11) | 0.0007 (11) |
N14A | 0.0167 (13) | 0.0164 (14) | 0.0185 (14) | 0.0030 (10) | 0.0053 (11) | 0.0012 (11) |
N15A | 0.0140 (13) | 0.0168 (14) | 0.0155 (13) | 0.0010 (10) | 0.0039 (10) | −0.0017 (11) |
N16A | 0.0132 (13) | 0.0172 (14) | 0.0196 (14) | 0.0014 (10) | 0.0039 (11) | −0.0003 (11) |
N17A | 0.0168 (13) | 0.0165 (14) | 0.0203 (14) | 0.0029 (11) | 0.0015 (11) | 0.0014 (11) |
N22A | 0.0161 (13) | 0.0229 (15) | 0.0174 (14) | −0.0014 (11) | 0.0049 (11) | −0.0014 (11) |
N23A | 0.0162 (13) | 0.0185 (14) | 0.0194 (14) | −0.0001 (11) | 0.0056 (11) | 0.0019 (11) |
N24A | 0.0187 (15) | 0.0352 (18) | 0.0380 (18) | 0.0060 (13) | 0.0113 (13) | 0.0153 (15) |
N25A | 0.0183 (15) | 0.0373 (19) | 0.0398 (19) | 0.0058 (13) | 0.0137 (14) | 0.0154 (15) |
N26A | 0.0212 (14) | 0.0185 (15) | 0.0192 (14) | −0.0009 (11) | 0.0047 (11) | −0.0029 (11) |
N27A | 0.0151 (13) | 0.0207 (15) | 0.0174 (14) | 0.0014 (11) | 0.0012 (11) | 0.0028 (11) |
N28A | 0.0241 (15) | 0.0215 (16) | 0.0262 (16) | 0.0012 (12) | −0.0035 (12) | 0.0008 (12) |
N29A | 0.0249 (15) | 0.0187 (15) | 0.0290 (16) | 0.0019 (12) | 0.0009 (13) | −0.0014 (12) |
N30A | 0.0150 (13) | 0.0186 (14) | 0.0185 (14) | 0.0015 (10) | 0.0031 (11) | −0.0022 (11) |
N31A | 0.0129 (13) | 0.0157 (14) | 0.0171 (13) | 0.0007 (10) | 0.0012 (10) | 0.0000 (11) |
N32A | 0.0169 (14) | 0.0264 (16) | 0.0246 (15) | −0.0022 (12) | 0.0040 (12) | 0.0064 (12) |
N33A | 0.0145 (14) | 0.0273 (16) | 0.0284 (16) | −0.0036 (12) | 0.0023 (12) | 0.0034 (13) |
N34A | 0.0170 (13) | 0.0174 (14) | 0.0163 (13) | 0.0022 (11) | 0.0021 (10) | 0.0022 (11) |
N35A | 0.0195 (14) | 0.0224 (15) | 0.0263 (16) | 0.0060 (12) | 0.0019 (12) | −0.0018 (12) |
N36A | 0.0268 (16) | 0.0245 (16) | 0.0250 (16) | −0.0057 (12) | 0.0020 (13) | 0.0035 (13) |
C1A | 0.0157 (16) | 0.0198 (17) | 0.0243 (17) | −0.0002 (13) | 0.0022 (13) | −0.0005 (14) |
C2A | 0.0180 (16) | 0.0194 (17) | 0.0230 (17) | −0.0026 (13) | 0.0006 (13) | 0.0055 (14) |
C3A | 0.0218 (17) | 0.0223 (18) | 0.0261 (18) | −0.0044 (14) | 0.0025 (14) | 0.0043 (14) |
C4A | 0.031 (2) | 0.027 (2) | 0.0236 (18) | −0.0091 (15) | −0.0005 (15) | 0.0010 (15) |
C5A | 0.0250 (19) | 0.026 (2) | 0.034 (2) | −0.0092 (15) | −0.0127 (16) | 0.0083 (16) |
C6A | 0.0163 (17) | 0.028 (2) | 0.049 (2) | −0.0006 (15) | −0.0046 (16) | 0.0054 (18) |
C7A | 0.0195 (17) | 0.0253 (19) | 0.034 (2) | 0.0006 (14) | −0.0005 (15) | −0.0009 (16) |
C8A | 0.0174 (16) | 0.0232 (18) | 0.0217 (17) | −0.0004 (13) | 0.0020 (13) | 0.0029 (14) |
C9A | 0.0180 (16) | 0.0270 (19) | 0.0254 (18) | −0.0032 (14) | 0.0021 (14) | 0.0071 (15) |
C10A | 0.0141 (16) | 0.0265 (19) | 0.0280 (19) | −0.0023 (13) | 0.0037 (14) | 0.0055 (15) |
C11A | 0.0204 (18) | 0.045 (2) | 0.0234 (19) | −0.0051 (16) | 0.0031 (14) | 0.0065 (17) |
C12A | 0.030 (2) | 0.043 (2) | 0.026 (2) | −0.0045 (17) | −0.0020 (16) | 0.0150 (18) |
C13A | 0.052 (3) | 0.026 (2) | 0.039 (2) | −0.0001 (19) | −0.005 (2) | 0.0108 (18) |
C14A | 0.050 (3) | 0.026 (2) | 0.027 (2) | 0.0003 (18) | −0.0011 (18) | 0.0029 (16) |
C15A | 0.0157 (15) | 0.0236 (18) | 0.0153 (15) | −0.0018 (13) | 0.0018 (12) | 0.0019 (13) |
C16A | 0.0169 (16) | 0.0295 (19) | 0.0151 (16) | −0.0015 (13) | 0.0032 (13) | −0.0017 (14) |
C17A | 0.0245 (18) | 0.027 (2) | 0.034 (2) | −0.0002 (15) | 0.0101 (16) | 0.0001 (16) |
C18A | 0.0206 (18) | 0.040 (2) | 0.038 (2) | −0.0050 (16) | 0.0133 (16) | 0.0044 (18) |
C19A | 0.0219 (18) | 0.041 (2) | 0.036 (2) | 0.0058 (16) | 0.0146 (16) | 0.0040 (18) |
C20A | 0.037 (2) | 0.031 (2) | 0.051 (3) | 0.0043 (17) | 0.022 (2) | 0.0018 (19) |
C21A | 0.0254 (19) | 0.029 (2) | 0.038 (2) | −0.0013 (15) | 0.0161 (16) | 0.0010 (17) |
C22A | 0.0242 (18) | 0.0224 (18) | 0.0226 (17) | −0.0042 (14) | 0.0063 (14) | −0.0029 (14) |
C23A | 0.0218 (17) | 0.0225 (18) | 0.0177 (16) | −0.0011 (13) | 0.0018 (13) | −0.0037 (13) |
C31A | 0.0163 (16) | 0.0190 (17) | 0.0203 (16) | 0.0009 (13) | 0.0031 (13) | −0.0015 (13) |
C32A | 0.0192 (16) | 0.0170 (17) | 0.0261 (18) | −0.0001 (13) | 0.0085 (14) | 0.0010 (14) |
C33A | 0.0204 (17) | 0.0179 (17) | 0.0295 (19) | 0.0006 (13) | 0.0054 (14) | 0.0009 (14) |
C34A | 0.0191 (17) | 0.0221 (18) | 0.035 (2) | −0.0010 (14) | 0.0014 (15) | −0.0029 (15) |
C35A | 0.0208 (18) | 0.0191 (18) | 0.048 (2) | −0.0050 (14) | 0.0136 (16) | 0.0018 (16) |
C36A | 0.041 (2) | 0.035 (2) | 0.034 (2) | −0.0132 (18) | 0.0136 (18) | 0.0042 (18) |
C37A | 0.037 (2) | 0.034 (2) | 0.028 (2) | −0.0149 (17) | 0.0060 (17) | −0.0006 (17) |
C24A | 0.0153 (15) | 0.0204 (17) | 0.0175 (16) | 0.0003 (12) | 0.0032 (12) | −0.0012 (13) |
C25A | 0.0175 (16) | 0.0199 (17) | 0.0206 (17) | 0.0033 (13) | 0.0012 (13) | −0.0007 (13) |
C30A | 0.052 (3) | 0.028 (2) | 0.0219 (19) | 0.0158 (18) | 0.0056 (17) | −0.0024 (16) |
C29A | 0.061 (3) | 0.030 (2) | 0.023 (2) | 0.019 (2) | −0.0030 (19) | 0.0030 (17) |
C28A | 0.0253 (19) | 0.0195 (18) | 0.039 (2) | 0.0077 (14) | −0.0067 (16) | −0.0046 (16) |
C27A | 0.0173 (16) | 0.0229 (18) | 0.032 (2) | 0.0004 (13) | 0.0047 (14) | −0.0058 (15) |
C26A | 0.0165 (16) | 0.0224 (18) | 0.0230 (17) | 0.0012 (13) | 0.0049 (13) | 0.0004 (14) |
C38A | 0.0186 (16) | 0.0184 (17) | 0.0210 (17) | −0.0039 (13) | 0.0053 (13) | −0.0010 (13) |
C39A | 0.0160 (16) | 0.0298 (19) | 0.0223 (17) | −0.0060 (14) | 0.0075 (13) | −0.0052 (15) |
C40A | 0.0232 (18) | 0.031 (2) | 0.039 (2) | −0.0012 (15) | 0.0127 (16) | 0.0012 (17) |
C41A | 0.025 (2) | 0.048 (3) | 0.051 (3) | 0.0014 (18) | 0.0217 (19) | 0.001 (2) |
C42A | 0.030 (2) | 0.061 (3) | 0.032 (2) | −0.006 (2) | 0.0177 (17) | 0.005 (2) |
C43A | 0.028 (2) | 0.052 (3) | 0.028 (2) | −0.0056 (18) | 0.0070 (16) | 0.0097 (18) |
C44A | 0.0180 (17) | 0.036 (2) | 0.0256 (19) | −0.0022 (15) | 0.0043 (14) | 0.0023 (16) |
C45A | 0.0146 (15) | 0.0179 (17) | 0.0191 (16) | 0.0000 (12) | 0.0059 (12) | −0.0001 (13) |
C46A | 0.0169 (16) | 0.0201 (17) | 0.0216 (17) | −0.0018 (13) | 0.0075 (13) | −0.0012 (13) |
C51A | 0.0241 (18) | 0.0231 (19) | 0.0273 (19) | 0.0021 (14) | −0.0009 (15) | −0.0004 (15) |
C50A | 0.040 (2) | 0.0177 (19) | 0.039 (2) | 0.0015 (16) | 0.0004 (18) | −0.0018 (16) |
C49A | 0.045 (2) | 0.025 (2) | 0.027 (2) | −0.0055 (17) | 0.0011 (17) | −0.0093 (16) |
C48A | 0.041 (2) | 0.032 (2) | 0.0241 (19) | −0.0028 (17) | −0.0016 (17) | −0.0008 (16) |
C47A | 0.033 (2) | 0.0195 (18) | 0.0241 (18) | 0.0022 (15) | 0.0035 (15) | 0.0018 (14) |
C52A | 0.0173 (16) | 0.0184 (17) | 0.0191 (16) | 0.0020 (12) | 0.0050 (13) | −0.0030 (13) |
C53A | 0.0145 (16) | 0.0231 (18) | 0.0222 (17) | 0.0029 (13) | 0.0039 (13) | −0.0070 (14) |
C58A | 0.0190 (17) | 0.034 (2) | 0.0266 (19) | −0.0005 (15) | 0.0030 (14) | 0.0000 (16) |
C57A | 0.0190 (18) | 0.042 (2) | 0.042 (2) | −0.0050 (16) | 0.0040 (16) | −0.0070 (19) |
C56A | 0.0148 (17) | 0.046 (2) | 0.035 (2) | 0.0058 (16) | −0.0034 (15) | −0.0085 (18) |
C55A | 0.0238 (19) | 0.037 (2) | 0.027 (2) | 0.0098 (16) | 0.0015 (15) | −0.0023 (16) |
C54A | 0.0187 (17) | 0.0268 (19) | 0.0279 (19) | 0.0044 (14) | 0.0043 (14) | −0.0049 (15) |
C59A | 0.0297 (19) | 0.0217 (18) | 0.0236 (18) | 0.0002 (14) | 0.0054 (15) | 0.0047 (14) |
C60A | 0.0247 (17) | 0.0223 (18) | 0.0129 (15) | −0.0017 (13) | 0.0039 (13) | 0.0012 (13) |
C61A | 0.0210 (18) | 0.032 (2) | 0.0292 (19) | 0.0041 (15) | 0.0028 (15) | 0.0056 (16) |
C62A | 0.0205 (19) | 0.033 (2) | 0.059 (3) | 0.0019 (16) | 0.0059 (18) | 0.009 (2) |
C63A | 0.029 (2) | 0.037 (2) | 0.044 (2) | −0.0023 (17) | 0.0137 (18) | −0.0044 (19) |
C64A | 0.0247 (18) | 0.0238 (19) | 0.034 (2) | −0.0031 (14) | 0.0037 (15) | −0.0020 (16) |
Ta1—O1 | 1.938 (2) | Ta1A—N6A | 2.210 (3) |
Ta1—N2 | 2.204 (3) | Ta1A—N10A | 2.211 (3) |
Ta1—N6 | 2.202 (3) | Ta1A—N13A | 1.929 (3) |
Ta1—N10 | 2.213 (3) | Ta1A—N19A | 2.280 (3) |
Ta1—N13 | 1.924 (3) | Ta1A—N15A | 2.249 (3) |
Ta1—N15 | 2.265 (3) | Ta2A—O1A | 1.932 (2) |
Ta1—N19 | 2.283 (3) | Ta2A—N20A | 2.269 (3) |
Ta2—O1 | 1.921 (2) | Ta2A—N16A | 2.273 (3) |
Ta2—N16 | 2.280 (3) | Ta2A—N23A | 2.217 (3) |
Ta2—N20 | 2.281 (3) | Ta2A—N27A | 2.215 (3) |
Ta2—N23 | 2.204 (3) | Ta2A—N31A | 2.211 (3) |
Ta2—N27 | 2.218 (3) | Ta2A—N34A | 1.928 (3) |
Ta2—N31 | 2.194 (3) | N1A—N2A | 1.332 (4) |
Ta2—N34 | 1.928 (3) | N1A—C1A | 1.332 (4) |
N1—N2 | 1.346 (4) | N2A—N3A | 1.326 (4) |
N1—C1 | 1.330 (4) | N3A—N4A | 1.329 (4) |
N2—N3 | 1.334 (4) | N4A—C1A | 1.347 (5) |
N3—N4 | 1.328 (4) | N5A—N6A | 1.340 (4) |
N4—C1 | 1.344 (5) | N5A—C8A | 1.326 (4) |
N5—N6 | 1.339 (4) | N6A—N7A | 1.322 (4) |
N5—C8 | 1.337 (5) | N7A—N8A | 1.339 (4) |
N6—N7 | 1.327 (4) | N8A—C8A | 1.345 (5) |
N7—N8 | 1.337 (4) | N9A—N10A | 1.352 (4) |
N8—C8 | 1.343 (5) | N9A—C15A | 1.332 (4) |
N9—N10 | 1.342 (4) | N10A—N11A | 1.329 (4) |
N9—C15 | 1.337 (4) | N11A—N12A | 1.326 (4) |
N10—N11 | 1.327 (4) | N12A—C15A | 1.345 (5) |
N11—N12 | 1.319 (4) | N13A—C22A | 1.447 (4) |
N12—C15 | 1.344 (5) | N13A—C23A | 1.474 (4) |
N13—C22 | 1.450 (5) | N18A—N19A | 1.324 (4) |
N13—C23 | 1.473 (4) | N18A—C31A | 1.339 (4) |
N14—N15 | 1.321 (4) | N19A—N20A | 1.328 (4) |
N14—C24 | 1.340 (4) | N20A—N21A | 1.331 (4) |
N15—N16 | 1.329 (4) | N21A—C31A | 1.345 (4) |
N16—N17 | 1.330 (4) | N14A—N15A | 1.328 (4) |
N17—C24 | 1.350 (4) | N14A—C24A | 1.336 (4) |
N18—N19 | 1.323 (4) | N15A—N16A | 1.334 (4) |
N18—C31 | 1.339 (4) | N16A—N17A | 1.324 (4) |
N19—N20 | 1.328 (4) | N17A—C24A | 1.351 (4) |
N20—N21 | 1.328 (4) | N22A—N23A | 1.336 (4) |
N21—C31 | 1.345 (5) | N22A—C38A | 1.325 (4) |
N22—N23 | 1.339 (4) | N23A—N24A | 1.333 (4) |
N22—C38 | 1.331 (4) | N24A—N25A | 1.329 (4) |
N23—N24 | 1.322 (4) | N25A—C38A | 1.351 (5) |
N24—N25 | 1.322 (4) | N26A—N27A | 1.351 (4) |
N25—C38 | 1.354 (4) | N26A—C45A | 1.331 (4) |
N26—N27 | 1.345 (4) | N27A—N28A | 1.329 (4) |
N26—C45 | 1.332 (4) | N28A—N29A | 1.327 (4) |
N27—N28 | 1.329 (4) | N29A—C45A | 1.349 (4) |
N28—N29 | 1.330 (4) | N30A—N31A | 1.343 (4) |
N29—C45 | 1.344 (5) | N30A—C52A | 1.339 (4) |
N30—N31 | 1.337 (4) | N31A—N32A | 1.330 (4) |
N30—C52 | 1.331 (4) | N32A—N33A | 1.322 (4) |
N31—N32 | 1.328 (4) | N33A—C52A | 1.348 (4) |
N32—N33 | 1.328 (4) | N34A—C59A | 1.455 (4) |
N33—C52 | 1.343 (5) | N34A—C60A | 1.469 (4) |
N34—C59 | 1.458 (5) | N35A—H35D | 0.9100 |
N34—C60 | 1.464 (5) | N35A—H35E | 0.9100 |
N35—H35B | 0.9100 | N35A—C61A | 1.475 (4) |
N35—H35C | 0.9100 | N35A—C62A | 1.477 (5) |
N35—C61 | 1.488 (5) | N36A—H36D | 0.9100 |
N35—C62 | 1.476 (5) | N36A—H36E | 0.9100 |
N36—H36B | 0.9100 | N36A—C63A | 1.478 (5) |
N36—H36C | 0.9100 | N36A—C64A | 1.484 (5) |
N36—C63 | 1.475 (5) | C1A—C2A | 1.472 (5) |
N36—C64 | 1.480 (5) | C2A—C3A | 1.390 (5) |
C1—C2 | 1.477 (5) | C2A—C7A | 1.398 (5) |
C2—C3 | 1.386 (5) | C3A—H3A | 0.9500 |
C2—C7 | 1.398 (5) | C3A—C4A | 1.389 (5) |
C3—H3 | 0.9500 | C4A—H4A | 0.9500 |
C3—C4 | 1.380 (5) | C4A—C5A | 1.390 (6) |
C4—H4 | 0.9500 | C5A—H5A | 0.9500 |
C4—C5 | 1.388 (5) | C5A—C6A | 1.374 (6) |
C5—H5 | 0.9500 | C6A—H6A | 0.9500 |
C5—C6 | 1.384 (6) | C6A—C7A | 1.389 (5) |
C6—H6 | 0.9500 | C7A—H7A | 0.9500 |
C6—C7 | 1.392 (5) | C8A—C9A | 1.475 (5) |
C7—H7 | 0.9500 | C9A—C10A | 1.389 (5) |
C8—C9 | 1.468 (5) | C9A—C14A | 1.392 (5) |
C9—C10 | 1.387 (5) | C10A—H10A | 0.9500 |
C9—C14 | 1.388 (5) | C10A—C11A | 1.389 (5) |
C10—H10 | 0.9500 | C11A—H11A | 0.9500 |
C10—C11 | 1.387 (5) | C11A—C12A | 1.381 (6) |
C11—H11 | 0.9500 | C12A—H12A | 0.9500 |
C11—C12 | 1.376 (6) | C12A—C13A | 1.380 (6) |
C12—H12 | 0.9500 | C13A—H13A | 0.9500 |
C12—C13 | 1.381 (6) | C13A—C14A | 1.391 (5) |
C13—H13 | 0.9500 | C14A—H14A | 0.9500 |
C13—C14 | 1.388 (5) | C15A—C16A | 1.479 (5) |
C14—H14 | 0.9500 | C16A—C17A | 1.393 (5) |
C15—C16 | 1.471 (5) | C16A—C21A | 1.382 (5) |
C16—C17 | 1.403 (5) | C17A—H17A | 0.9500 |
C16—C21 | 1.385 (5) | C17A—C18A | 1.390 (5) |
C17—H17 | 0.9500 | C18A—H18A | 0.9500 |
C17—C18 | 1.382 (5) | C18A—C19A | 1.377 (6) |
C18—H18 | 0.9500 | C19A—H19A | 0.9500 |
C18—C19 | 1.383 (6) | C19A—C20A | 1.379 (6) |
C19—H19 | 0.9500 | C20A—H20A | 0.9500 |
C19—C20 | 1.380 (6) | C20A—C21A | 1.395 (5) |
C20—H20 | 0.9500 | C21A—H21A | 0.9500 |
C20—C21 | 1.386 (5) | C22A—H22D | 0.9800 |
C21—H21 | 0.9500 | C22A—H22E | 0.9800 |
C22—H22A | 0.9800 | C22A—H22F | 0.9800 |
C22—H22B | 0.9800 | C23A—H23D | 0.9800 |
C22—H22C | 0.9800 | C23A—H23E | 0.9800 |
C23—H23A | 0.9800 | C23A—H23F | 0.9800 |
C23—H23B | 0.9800 | C31A—C32A | 1.468 (5) |
C23—H23C | 0.9800 | C32A—C33A | 1.385 (5) |
C24—C25 | 1.472 (4) | C32A—C37A | 1.394 (5) |
C25—C26 | 1.389 (5) | C33A—H33A | 0.9500 |
C25—C30 | 1.392 (5) | C33A—C34A | 1.392 (5) |
C26—H26 | 0.9500 | C34A—H34A | 0.9500 |
C26—C27 | 1.381 (5) | C34A—C35A | 1.383 (5) |
C27—H27 | 0.9500 | C35A—H35A | 0.9500 |
C27—C28 | 1.386 (5) | C35A—C36A | 1.372 (6) |
C28—H28 | 0.9500 | C36A—H36A | 0.9500 |
C28—C29 | 1.380 (6) | C36A—C37A | 1.389 (5) |
C29—H29 | 0.9500 | C37A—H37A | 0.9500 |
C29—C30 | 1.393 (5) | C24A—C25A | 1.468 (5) |
C30—H30 | 0.9500 | C25A—C30A | 1.389 (5) |
C31—C32 | 1.472 (5) | C25A—C26A | 1.393 (5) |
C32—C33 | 1.384 (5) | C30A—H30A | 0.9500 |
C32—C37 | 1.393 (5) | C30A—C29A | 1.385 (5) |
C33—H33 | 0.9500 | C29A—H29A | 0.9500 |
C33—C34 | 1.391 (5) | C29A—C28A | 1.385 (6) |
C34—H34 | 0.9500 | C28A—H28A | 0.9500 |
C34—C35 | 1.373 (6) | C28A—C27A | 1.384 (5) |
C35—H35 | 0.9500 | C27A—H27A | 0.9500 |
C35—C36 | 1.386 (7) | C27A—C26A | 1.382 (5) |
C36—H36 | 0.9500 | C26A—H26A | 0.9500 |
C36—C37 | 1.387 (5) | C38A—C39A | 1.474 (5) |
C37—H37 | 0.9500 | C39A—C40A | 1.394 (5) |
C38—C39 | 1.471 (4) | C39A—C44A | 1.391 (5) |
C39—C40 | 1.400 (5) | C40A—H40A | 0.9500 |
C39—C44 | 1.386 (5) | C40A—C41A | 1.396 (5) |
C40—H40 | 0.9500 | C41A—H41A | 0.9500 |
C40—C41 | 1.383 (5) | C41A—C42A | 1.383 (6) |
C41—H41 | 0.9500 | C42A—H42A | 0.9500 |
C41—C42 | 1.380 (5) | C42A—C43A | 1.379 (6) |
C42—H42 | 0.9500 | C43A—H43A | 0.9500 |
C42—C43 | 1.389 (5) | C43A—C44A | 1.390 (5) |
C43—H43 | 0.9500 | C44A—H44A | 0.9500 |
C43—C44 | 1.384 (5) | C45A—C46A | 1.470 (5) |
C44—H44 | 0.9500 | C46A—C51A | 1.390 (5) |
C45—C46 | 1.476 (5) | C46A—C47A | 1.388 (5) |
C46—C47 | 1.381 (5) | C51A—H51A | 0.9500 |
C46—C51 | 1.397 (5) | C51A—C50A | 1.386 (5) |
C47—H47 | 0.9500 | C50A—H50A | 0.9500 |
C47—C48 | 1.390 (6) | C50A—C49A | 1.380 (6) |
C48—H48 | 0.9500 | C49A—H49A | 0.9500 |
C48—C49 | 1.376 (6) | C49A—C48A | 1.382 (6) |
C49—H49 | 0.9500 | C48A—H48A | 0.9500 |
C49—C50 | 1.381 (6) | C48A—C47A | 1.384 (5) |
C50—H50 | 0.9500 | C47A—H47A | 0.9500 |
C50—C51 | 1.382 (5) | C52A—C53A | 1.475 (4) |
C51—H51 | 0.9500 | C53A—C58A | 1.399 (5) |
C52—C53 | 1.482 (4) | C53A—C54A | 1.390 (5) |
C52—C53B | 1.478 (4) | C58A—H58A | 0.9500 |
C53—C54 | 1.3900 | C58A—C57A | 1.382 (5) |
C53—C58 | 1.3900 | C57A—H57A | 0.9500 |
C54—H54 | 0.9500 | C57A—C56A | 1.386 (6) |
C54—C55 | 1.3900 | C56A—H56A | 0.9500 |
C55—H55 | 0.9500 | C56A—C55A | 1.391 (6) |
C55—C56 | 1.3900 | C55A—H55A | 0.9500 |
C56—H56 | 0.9500 | C55A—C54A | 1.394 (5) |
C56—C57 | 1.3900 | C54A—H54A | 0.9500 |
C57—H57 | 0.9500 | C59A—H59D | 0.9800 |
C57—C58 | 1.3900 | C59A—H59E | 0.9800 |
C58—H58 | 0.9500 | C59A—H59F | 0.9800 |
C53B—C54B | 1.3900 | C60A—H60D | 0.9800 |
C53B—C58B | 1.3900 | C60A—H60E | 0.9800 |
C54B—H54B | 0.9500 | C60A—H60F | 0.9800 |
C54B—C55B | 1.3900 | C61A—H61D | 0.9800 |
C55B—H55B | 0.9500 | C61A—H61E | 0.9800 |
C55B—C56B | 1.3900 | C61A—H61F | 0.9800 |
C56B—H56B | 0.9500 | C62A—H62D | 0.9800 |
C56B—C57B | 1.3900 | C62A—H62E | 0.9800 |
C57B—H57B | 0.9500 | C62A—H62F | 0.9800 |
C57B—C58B | 1.3900 | C63A—H63D | 0.9800 |
C58B—H58B | 0.9500 | C63A—H63E | 0.9800 |
C59—H59A | 0.9800 | C63A—H63F | 0.9800 |
C59—H59B | 0.9800 | C64A—H64D | 0.9800 |
C59—H59C | 0.9800 | C64A—H64E | 0.9800 |
C60—H60A | 0.9800 | C64A—H64F | 0.9800 |
C60—H60B | 0.9800 | C1S—H1SA | 0.9800 |
C60—H60C | 0.9800 | C1S—H1SB | 0.9800 |
C61—H61A | 0.9800 | C1S—H1SC | 0.9800 |
C61—H61B | 0.9800 | C1S—C2S | 1.5076 |
C61—H61C | 0.9800 | C2S—C3S | 1.4025 |
C62—H62A | 0.9800 | C2S—C7S | 1.4023 |
C62—H62B | 0.9800 | C3S—H3S | 0.9500 |
C62—H62C | 0.9800 | C3S—C4S | 1.3964 |
C63—H63A | 0.9800 | C4S—H4S | 0.9500 |
C63—H63B | 0.9800 | C4S—C5S | 1.3961 |
C63—H63C | 0.9800 | C5S—H5S | 0.9500 |
C64—H64A | 0.9800 | C5S—C6S | 1.3967 |
C64—H64B | 0.9800 | C6S—H6S | 0.9500 |
C64—H64C | 0.9800 | C6S—C7S | 1.3962 |
Ta1A—O1A | 1.932 (2) | C7S—H7S | 0.9500 |
Ta1A—N2A | 2.204 (3) | ||
O1—Ta1—N2 | 101.48 (9) | O1A—Ta1A—N10A | 101.30 (9) |
O1—Ta1—N6 | 88.21 (10) | O1A—Ta1A—N19A | 73.56 (9) |
O1—Ta1—N10 | 100.35 (10) | O1A—Ta1A—N15A | 74.54 (9) |
O1—Ta1—N15 | 73.91 (9) | N2A—Ta1A—N6A | 72.38 (10) |
O1—Ta1—N19 | 74.19 (9) | N2A—Ta1A—N10A | 138.48 (10) |
N2—Ta1—N10 | 138.26 (10) | N2A—Ta1A—N19A | 74.32 (10) |
N2—Ta1—N15 | 145.54 (10) | N2A—Ta1A—N15A | 146.34 (10) |
N2—Ta1—N19 | 73.53 (10) | N6A—Ta1A—N10A | 74.19 (10) |
N6—Ta1—N2 | 72.55 (10) | N6A—Ta1A—N19A | 137.55 (10) |
N6—Ta1—N10 | 73.05 (10) | N6A—Ta1A—N15A | 139.30 (10) |
N6—Ta1—N15 | 139.68 (10) | N10A—Ta1A—N19A | 145.96 (10) |
N6—Ta1—N19 | 137.46 (10) | N10A—Ta1A—N15A | 73.71 (10) |
N10—Ta1—N15 | 75.06 (10) | N13A—Ta1A—O1A | 151.05 (10) |
N10—Ta1—N19 | 147.23 (10) | N13A—Ta1A—N2A | 87.48 (11) |
N13—Ta1—O1 | 150.60 (11) | N13A—Ta1A—N6A | 120.93 (11) |
N13—Ta1—N2 | 88.46 (11) | N13A—Ta1A—N10A | 89.13 (10) |
N13—Ta1—N6 | 121.19 (11) | N13A—Ta1A—N19A | 82.66 (11) |
N13—Ta1—N10 | 89.62 (11) | N13A—Ta1A—N15A | 82.82 (10) |
N13—Ta1—N15 | 82.25 (11) | N15A—Ta1A—N19A | 72.51 (9) |
N13—Ta1—N19 | 82.46 (11) | O1A—Ta2A—N20A | 73.75 (9) |
N15—Ta1—N19 | 72.39 (10) | O1A—Ta2A—N16A | 74.50 (9) |
O1—Ta2—N16 | 74.62 (9) | O1A—Ta2A—N23A | 101.46 (9) |
O1—Ta2—N20 | 73.95 (9) | O1A—Ta2A—N27A | 89.05 (9) |
O1—Ta2—N23 | 99.41 (10) | O1A—Ta2A—N31A | 97.12 (9) |
O1—Ta2—N27 | 89.39 (10) | N20A—Ta2A—N16A | 71.02 (9) |
O1—Ta2—N31 | 100.74 (10) | N23A—Ta2A—N20A | 72.16 (10) |
O1—Ta2—N34 | 151.45 (11) | N23A—Ta2A—N16A | 142.55 (10) |
N16—Ta2—N20 | 72.06 (9) | N27A—Ta2A—N20A | 137.39 (10) |
N23—Ta2—N16 | 145.21 (10) | N27A—Ta2A—N16A | 141.90 (10) |
N23—Ta2—N20 | 73.37 (10) | N27A—Ta2A—N23A | 73.66 (10) |
N23—Ta2—N27 | 74.12 (10) | N31A—Ta2A—N20A | 146.12 (10) |
N27—Ta2—N16 | 138.60 (10) | N31A—Ta2A—N16A | 75.10 (10) |
N27—Ta2—N20 | 140.16 (10) | N31A—Ta2A—N23A | 141.41 (10) |
N31—Ta2—N16 | 73.54 (10) | N31A—Ta2A—N27A | 73.15 (10) |
N31—Ta2—N20 | 145.35 (10) | N34A—Ta2A—O1A | 151.80 (10) |
N31—Ta2—N23 | 140.38 (10) | N34A—Ta2A—N20A | 83.89 (11) |
N31—Ta2—N27 | 72.37 (10) | N34A—Ta2A—N16A | 82.19 (11) |
N34—Ta2—N16 | 83.62 (11) | N34A—Ta2A—N23A | 87.41 (11) |
N34—Ta2—N20 | 81.97 (11) | N34A—Ta2A—N27A | 119.15 (11) |
N34—Ta2—N23 | 87.92 (11) | N34A—Ta2A—N31A | 91.91 (11) |
N34—Ta2—N27 | 119.12 (11) | Ta1A—O1A—Ta2A | 141.38 (12) |
N34—Ta2—N31 | 90.32 (11) | C1A—N1A—N2A | 103.6 (3) |
Ta2—O1—Ta1 | 141.47 (12) | N1A—N2A—Ta1A | 125.3 (2) |
C1—N1—N2 | 102.7 (3) | N3A—N2A—Ta1A | 123.4 (2) |
N1—N2—Ta1 | 124.0 (2) | N3A—N2A—N1A | 111.2 (3) |
N3—N2—Ta1 | 123.1 (2) | N2A—N3A—N4A | 108.1 (3) |
N3—N2—N1 | 111.5 (3) | N3A—N4A—C1A | 105.1 (3) |
N4—N3—N2 | 107.5 (3) | C8A—N5A—N6A | 103.7 (3) |
N3—N4—C1 | 105.6 (3) | N5A—N6A—Ta1A | 127.1 (2) |
C8—N5—N6 | 103.6 (3) | N7A—N6A—Ta1A | 121.8 (2) |
N5—N6—Ta1 | 125.3 (2) | N7A—N6A—N5A | 111.0 (3) |
N7—N6—Ta1 | 123.5 (2) | N6A—N7A—N8A | 108.1 (3) |
N7—N6—N5 | 111.1 (3) | N7A—N8A—C8A | 104.9 (3) |
N6—N7—N8 | 108.0 (3) | C15A—N9A—N10A | 103.1 (3) |
N7—N8—C8 | 105.3 (3) | N9A—N10A—Ta1A | 125.8 (2) |
C15—N9—N10 | 103.1 (3) | N11A—N10A—Ta1A | 122.9 (2) |
N9—N10—Ta1 | 125.4 (2) | N11A—N10A—N9A | 110.9 (3) |
N11—N10—Ta1 | 123.9 (2) | N12A—N11A—N10A | 108.1 (3) |
N11—N10—N9 | 110.8 (3) | N11A—N12A—C15A | 105.6 (3) |
N12—N11—N10 | 108.7 (3) | C22A—N13A—Ta1A | 143.6 (2) |
N11—N12—C15 | 105.3 (3) | C22A—N13A—C23A | 112.8 (3) |
C22—N13—Ta1 | 143.6 (2) | C23A—N13A—Ta1A | 103.6 (2) |
C22—N13—C23 | 112.9 (3) | N19A—N18A—C31A | 103.7 (3) |
C23—N13—Ta1 | 103.4 (2) | N18A—N19A—Ta1A | 129.5 (2) |
N15—N14—C24 | 104.3 (3) | N18A—N19A—N20A | 110.4 (3) |
N14—N15—Ta1 | 127.8 (2) | N20A—N19A—Ta1A | 120.06 (19) |
N14—N15—N16 | 110.0 (3) | N19A—N20A—Ta2A | 121.2 (2) |
N16—N15—Ta1 | 121.5 (2) | N19A—N20A—N21A | 109.5 (3) |
N15—N16—Ta2 | 119.6 (2) | N21A—N20A—Ta2A | 129.3 (2) |
N15—N16—N17 | 109.8 (3) | N20A—N21A—C31A | 103.7 (3) |
N17—N16—Ta2 | 130.4 (2) | N15A—N14A—C24A | 104.5 (3) |
N16—N17—C24 | 103.7 (3) | N14A—N15A—Ta1A | 128.1 (2) |
N19—N18—C31 | 104.3 (3) | N14A—N15A—N16A | 109.4 (2) |
N18—N19—Ta1 | 130.1 (2) | N16A—N15A—Ta1A | 121.48 (19) |
N18—N19—N20 | 109.8 (3) | N15A—N16A—Ta2A | 120.03 (19) |
N20—N19—Ta1 | 120.2 (2) | N17A—N16A—Ta2A | 129.0 (2) |
N19—N20—Ta2 | 120.8 (2) | N17A—N16A—N15A | 110.1 (3) |
N21—N20—Ta2 | 129.3 (2) | N16A—N17A—C24A | 103.8 (3) |
N21—N20—N19 | 109.9 (3) | C38A—N22A—N23A | 103.8 (3) |
N20—N21—C31 | 103.7 (3) | N22A—N23A—Ta2A | 123.8 (2) |
C38—N22—N23 | 103.1 (3) | N24A—N23A—Ta2A | 124.1 (2) |
N22—N23—Ta2 | 124.7 (2) | N24A—N23A—N22A | 111.2 (3) |
N24—N23—Ta2 | 122.5 (2) | N25A—N24A—N23A | 107.6 (3) |
N24—N23—N22 | 111.4 (3) | N24A—N25A—C38A | 105.5 (3) |
N23—N24—N25 | 108.3 (3) | C45A—N26A—N27A | 104.0 (3) |
N24—N25—C38 | 105.1 (3) | N26A—N27A—Ta2A | 127.4 (2) |
C45—N26—N27 | 103.8 (3) | N28A—N27A—Ta2A | 122.5 (2) |
N26—N27—Ta2 | 124.5 (2) | N28A—N27A—N26A | 110.0 (3) |
N28—N27—Ta2 | 122.9 (2) | N29A—N28A—N27A | 108.7 (3) |
N28—N27—N26 | 110.4 (3) | N28A—N29A—C45A | 105.5 (3) |
N27—N28—N29 | 108.5 (3) | C52A—N30A—N31A | 103.2 (3) |
N28—N29—C45 | 105.3 (3) | N30A—N31A—Ta2A | 127.5 (2) |
C52—N30—N31 | 103.0 (3) | N32A—N31A—Ta2A | 121.6 (2) |
N30—N31—Ta2 | 125.0 (2) | N32A—N31A—N30A | 110.8 (3) |
N32—N31—Ta2 | 123.0 (2) | N33A—N32A—N31A | 108.5 (3) |
N32—N31—N30 | 111.7 (3) | N32A—N33A—C52A | 105.3 (3) |
N31—N32—N33 | 107.4 (3) | C59A—N34A—Ta2A | 144.4 (2) |
N32—N33—C52 | 105.7 (3) | C59A—N34A—C60A | 112.5 (3) |
C59—N34—Ta2 | 142.0 (2) | C60A—N34A—Ta2A | 103.0 (2) |
C59—N34—C60 | 112.8 (3) | H35D—N35A—H35E | 107.7 |
C60—N34—Ta2 | 105.0 (2) | C61A—N35A—H35D | 108.9 |
H35B—N35—H35C | 107.8 | C61A—N35A—H35E | 108.9 |
C61—N35—H35B | 109.0 | C61A—N35A—C62A | 113.2 (3) |
C61—N35—H35C | 109.0 | C62A—N35A—H35D | 108.9 |
C62—N35—H35B | 109.0 | C62A—N35A—H35E | 108.9 |
C62—N35—H35C | 109.0 | H36D—N36A—H36E | 107.8 |
C62—N35—C61 | 112.8 (3) | C63A—N36A—H36D | 108.9 |
H36B—N36—H36C | 107.7 | C63A—N36A—H36E | 108.9 |
C63—N36—H36B | 108.8 | C63A—N36A—C64A | 113.1 (3) |
C63—N36—H36C | 108.8 | C64A—N36A—H36D | 108.9 |
C63—N36—C64 | 113.9 (3) | C64A—N36A—H36E | 108.9 |
C64—N36—H36B | 108.8 | N1A—C1A—N4A | 112.0 (3) |
C64—N36—H36C | 108.8 | N1A—C1A—C2A | 124.7 (3) |
N1—C1—N4 | 112.7 (3) | N4A—C1A—C2A | 123.2 (3) |
N1—C1—C2 | 123.4 (3) | C3A—C2A—C1A | 120.9 (3) |
N4—C1—C2 | 123.7 (3) | C3A—C2A—C7A | 119.7 (3) |
C3—C2—C1 | 120.0 (3) | C7A—C2A—C1A | 119.4 (3) |
C3—C2—C7 | 119.9 (3) | C2A—C3A—H3A | 119.9 |
C7—C2—C1 | 120.0 (3) | C4A—C3A—C2A | 120.1 (3) |
C2—C3—H3 | 119.7 | C4A—C3A—H3A | 119.9 |
C4—C3—C2 | 120.7 (3) | C3A—C4A—H4A | 120.1 |
C4—C3—H3 | 119.7 | C3A—C4A—C5A | 119.7 (4) |
C3—C4—H4 | 120.1 | C5A—C4A—H4A | 120.1 |
C3—C4—C5 | 119.8 (4) | C4A—C5A—H5A | 119.8 |
C5—C4—H4 | 120.1 | C6A—C5A—C4A | 120.4 (3) |
C4—C5—H5 | 120.0 | C6A—C5A—H5A | 119.8 |
C6—C5—C4 | 120.0 (3) | C5A—C6A—H6A | 119.8 |
C6—C5—H5 | 120.0 | C5A—C6A—C7A | 120.4 (4) |
C5—C6—H6 | 119.7 | C7A—C6A—H6A | 119.8 |
C5—C6—C7 | 120.7 (3) | C2A—C7A—H7A | 120.2 |
C7—C6—H6 | 119.7 | C6A—C7A—C2A | 119.6 (4) |
C2—C7—H7 | 120.5 | C6A—C7A—H7A | 120.2 |
C6—C7—C2 | 119.0 (3) | N5A—C8A—N8A | 112.3 (3) |
C6—C7—H7 | 120.5 | N5A—C8A—C9A | 125.2 (3) |
N5—C8—N8 | 112.0 (3) | N8A—C8A—C9A | 122.5 (3) |
N5—C8—C9 | 124.9 (3) | C10A—C9A—C8A | 121.2 (3) |
N8—C8—C9 | 123.1 (3) | C10A—C9A—C14A | 119.4 (3) |
C10—C9—C8 | 120.9 (3) | C14A—C9A—C8A | 119.3 (3) |
C10—C9—C14 | 119.4 (3) | C9A—C10A—H10A | 119.9 |
C14—C9—C8 | 119.7 (3) | C9A—C10A—C11A | 120.3 (4) |
C9—C10—H10 | 119.9 | C11A—C10A—H10A | 119.9 |
C11—C10—C9 | 120.2 (4) | C10A—C11A—H11A | 119.9 |
C11—C10—H10 | 119.9 | C12A—C11A—C10A | 120.3 (4) |
C10—C11—H11 | 119.8 | C12A—C11A—H11A | 119.9 |
C12—C11—C10 | 120.4 (4) | C11A—C12A—H12A | 120.2 |
C12—C11—H11 | 119.8 | C13A—C12A—C11A | 119.7 (4) |
C11—C12—H12 | 120.2 | C13A—C12A—H12A | 120.2 |
C11—C12—C13 | 119.5 (3) | C12A—C13A—H13A | 119.7 |
C13—C12—H12 | 120.2 | C12A—C13A—C14A | 120.6 (4) |
C12—C13—H13 | 119.7 | C14A—C13A—H13A | 119.7 |
C12—C13—C14 | 120.6 (4) | C9A—C14A—H14A | 120.1 |
C14—C13—H13 | 119.7 | C13A—C14A—C9A | 119.8 (4) |
C9—C14—C13 | 119.8 (4) | C13A—C14A—H14A | 120.1 |
C9—C14—H14 | 120.1 | N9A—C15A—N12A | 112.3 (3) |
C13—C14—H14 | 120.1 | N9A—C15A—C16A | 124.9 (3) |
N9—C15—N12 | 112.2 (3) | N12A—C15A—C16A | 122.7 (3) |
N9—C15—C16 | 124.6 (3) | C17A—C16A—C15A | 118.9 (3) |
N12—C15—C16 | 123.2 (3) | C21A—C16A—C15A | 121.6 (3) |
C17—C16—C15 | 119.9 (3) | C21A—C16A—C17A | 119.5 (3) |
C21—C16—C15 | 120.6 (3) | C16A—C17A—H17A | 119.9 |
C21—C16—C17 | 119.5 (3) | C18A—C17A—C16A | 120.1 (4) |
C16—C17—H17 | 120.4 | C18A—C17A—H17A | 119.9 |
C18—C17—C16 | 119.3 (4) | C17A—C18A—H18A | 119.9 |
C18—C17—H17 | 120.4 | C19A—C18A—C17A | 120.2 (4) |
C17—C18—H18 | 119.4 | C19A—C18A—H18A | 119.9 |
C17—C18—C19 | 121.1 (4) | C18A—C19A—H19A | 120.0 |
C19—C18—H18 | 119.4 | C18A—C19A—C20A | 120.0 (4) |
C18—C19—H19 | 120.3 | C20A—C19A—H19A | 120.0 |
C20—C19—C18 | 119.5 (4) | C19A—C20A—H20A | 119.8 |
C20—C19—H19 | 120.3 | C19A—C20A—C21A | 120.3 (4) |
C19—C20—H20 | 119.9 | C21A—C20A—H20A | 119.8 |
C19—C20—C21 | 120.3 (4) | C16A—C21A—C20A | 119.9 (4) |
C21—C20—H20 | 119.9 | C16A—C21A—H21A | 120.0 |
C16—C21—C20 | 120.4 (4) | C20A—C21A—H21A | 120.0 |
C16—C21—H21 | 119.8 | N13A—C22A—H22D | 109.5 |
C20—C21—H21 | 119.8 | N13A—C22A—H22E | 109.5 |
N13—C22—H22A | 109.5 | N13A—C22A—H22F | 109.5 |
N13—C22—H22B | 109.5 | H22D—C22A—H22E | 109.5 |
N13—C22—H22C | 109.5 | H22D—C22A—H22F | 109.5 |
H22A—C22—H22B | 109.5 | H22E—C22A—H22F | 109.5 |
H22A—C22—H22C | 109.5 | N13A—C23A—H23D | 109.5 |
H22B—C22—H22C | 109.5 | N13A—C23A—H23E | 109.5 |
N13—C23—H23A | 109.5 | N13A—C23A—H23F | 109.5 |
N13—C23—H23B | 109.5 | H23D—C23A—H23E | 109.5 |
N13—C23—H23C | 109.5 | H23D—C23A—H23F | 109.5 |
H23A—C23—H23B | 109.5 | H23E—C23A—H23F | 109.5 |
H23A—C23—H23C | 109.5 | N18A—C31A—N21A | 112.6 (3) |
H23B—C23—H23C | 109.5 | N18A—C31A—C32A | 124.2 (3) |
N14—C24—N17 | 112.1 (3) | N21A—C31A—C32A | 123.1 (3) |
N14—C24—C25 | 122.4 (3) | C33A—C32A—C31A | 119.9 (3) |
N17—C24—C25 | 125.4 (3) | C33A—C32A—C37A | 119.7 (3) |
C26—C25—C24 | 119.4 (3) | C37A—C32A—C31A | 120.3 (3) |
C26—C25—C30 | 119.5 (3) | C32A—C33A—H33A | 120.1 |
C30—C25—C24 | 121.0 (3) | C32A—C33A—C34A | 119.9 (3) |
C25—C26—H26 | 119.8 | C34A—C33A—H33A | 120.1 |
C27—C26—C25 | 120.4 (3) | C33A—C34A—H34A | 120.0 |
C27—C26—H26 | 119.8 | C35A—C34A—C33A | 120.0 (3) |
C26—C27—H27 | 120.1 | C35A—C34A—H34A | 120.0 |
C26—C27—C28 | 119.9 (3) | C34A—C35A—H35A | 119.8 |
C28—C27—H27 | 120.1 | C36A—C35A—C34A | 120.4 (3) |
C27—C28—H28 | 119.8 | C36A—C35A—H35A | 119.8 |
C29—C28—C27 | 120.3 (3) | C35A—C36A—H36A | 120.0 |
C29—C28—H28 | 119.8 | C35A—C36A—C37A | 120.0 (4) |
C28—C29—H29 | 120.0 | C37A—C36A—H36A | 120.0 |
C28—C29—C30 | 119.9 (4) | C32A—C37A—H37A | 120.0 |
C30—C29—H29 | 120.0 | C36A—C37A—C32A | 120.0 (4) |
C25—C30—C29 | 119.9 (3) | C36A—C37A—H37A | 120.0 |
C25—C30—H30 | 120.1 | N14A—C24A—N17A | 112.2 (3) |
C29—C30—H30 | 120.1 | N14A—C24A—C25A | 123.6 (3) |
N18—C31—N21 | 112.3 (3) | N17A—C24A—C25A | 124.2 (3) |
N18—C31—C32 | 124.7 (3) | C30A—C25A—C24A | 119.8 (3) |
N21—C31—C32 | 123.0 (3) | C30A—C25A—C26A | 119.9 (3) |
C33—C32—C31 | 119.6 (3) | C26A—C25A—C24A | 120.4 (3) |
C33—C32—C37 | 119.8 (3) | C25A—C30A—H30A | 119.9 |
C37—C32—C31 | 120.4 (3) | C29A—C30A—C25A | 120.2 (4) |
C32—C33—H33 | 120.0 | C29A—C30A—H30A | 119.9 |
C32—C33—C34 | 119.9 (4) | C30A—C29A—H29A | 120.0 |
C34—C33—H33 | 120.0 | C30A—C29A—C28A | 119.9 (4) |
C33—C34—H34 | 119.9 | C28A—C29A—H29A | 120.0 |
C35—C34—C33 | 120.1 (4) | C29A—C28A—H28A | 120.1 |
C35—C34—H34 | 119.9 | C27A—C28A—C29A | 119.9 (3) |
C34—C35—H35 | 119.8 | C27A—C28A—H28A | 120.1 |
C34—C35—C36 | 120.3 (4) | C28A—C27A—H27A | 119.7 |
C36—C35—H35 | 119.8 | C26A—C27A—C28A | 120.6 (3) |
C35—C36—H36 | 120.1 | C26A—C27A—H27A | 119.7 |
C35—C36—C37 | 119.9 (4) | C25A—C26A—H26A | 120.2 |
C37—C36—H36 | 120.1 | C27A—C26A—C25A | 119.6 (3) |
C32—C37—H37 | 120.1 | C27A—C26A—H26A | 120.2 |
C36—C37—C32 | 119.8 (4) | N22A—C38A—N25A | 112.0 (3) |
C36—C37—H37 | 120.1 | N22A—C38A—C39A | 124.1 (3) |
N22—C38—N25 | 112.1 (3) | N25A—C38A—C39A | 123.9 (3) |
N22—C38—C39 | 124.5 (3) | C40A—C39A—C38A | 120.5 (3) |
N25—C38—C39 | 123.4 (3) | C44A—C39A—C38A | 119.9 (3) |
C40—C39—C38 | 119.3 (3) | C44A—C39A—C40A | 119.6 (3) |
C44—C39—C38 | 121.2 (3) | C39A—C40A—H40A | 120.1 |
C44—C39—C40 | 119.5 (3) | C39A—C40A—C41A | 119.7 (4) |
C39—C40—H40 | 120.2 | C41A—C40A—H40A | 120.1 |
C41—C40—C39 | 119.6 (3) | C40A—C41A—H41A | 119.9 |
C41—C40—H40 | 120.2 | C42A—C41A—C40A | 120.1 (4) |
C40—C41—H41 | 119.7 | C42A—C41A—H41A | 119.9 |
C42—C41—C40 | 120.7 (3) | C41A—C42A—H42A | 119.9 |
C42—C41—H41 | 119.7 | C43A—C42A—C41A | 120.2 (4) |
C41—C42—H42 | 120.0 | C43A—C42A—H42A | 119.9 |
C41—C42—C43 | 119.9 (3) | C42A—C43A—H43A | 119.9 |
C43—C42—H42 | 120.0 | C42A—C43A—C44A | 120.2 (4) |
C42—C43—H43 | 120.1 | C44A—C43A—H43A | 119.9 |
C44—C43—C42 | 119.8 (3) | C39A—C44A—H44A | 119.9 |
C44—C43—H43 | 120.1 | C43A—C44A—C39A | 120.1 (4) |
C39—C44—H44 | 119.7 | C43A—C44A—H44A | 119.9 |
C43—C44—C39 | 120.5 (3) | N26A—C45A—N29A | 111.7 (3) |
C43—C44—H44 | 119.7 | N26A—C45A—C46A | 125.0 (3) |
N26—C45—N29 | 112.0 (3) | N29A—C45A—C46A | 123.3 (3) |
N26—C45—C46 | 125.0 (3) | C51A—C46A—C45A | 120.2 (3) |
N29—C45—C46 | 122.9 (3) | C47A—C46A—C45A | 120.9 (3) |
C47—C46—C45 | 121.2 (3) | C47A—C46A—C51A | 118.9 (3) |
C47—C46—C51 | 119.0 (3) | C46A—C51A—H51A | 119.9 |
C51—C46—C45 | 119.8 (3) | C50A—C51A—C46A | 120.1 (3) |
C46—C47—H47 | 119.6 | C50A—C51A—H51A | 119.9 |
C46—C47—C48 | 120.7 (4) | C51A—C50A—H50A | 119.5 |
C48—C47—H47 | 119.6 | C49A—C50A—C51A | 120.9 (4) |
C47—C48—H48 | 120.1 | C49A—C50A—H50A | 119.5 |
C49—C48—C47 | 119.8 (4) | C50A—C49A—H49A | 120.5 |
C49—C48—H48 | 120.1 | C50A—C49A—C48A | 119.0 (4) |
C48—C49—H49 | 120.0 | C48A—C49A—H49A | 120.5 |
C48—C49—C50 | 120.0 (4) | C49A—C48A—H48A | 119.7 |
C50—C49—H49 | 120.0 | C49A—C48A—C47A | 120.6 (4) |
C49—C50—H50 | 119.8 | C47A—C48A—H48A | 119.7 |
C49—C50—C51 | 120.4 (4) | C46A—C47A—H47A | 119.7 |
C51—C50—H50 | 119.8 | C48A—C47A—C46A | 120.5 (3) |
C46—C51—H51 | 120.0 | C48A—C47A—H47A | 119.7 |
C50—C51—C46 | 120.0 (3) | N30A—C52A—N33A | 112.1 (3) |
C50—C51—H51 | 120.0 | N30A—C52A—C53A | 125.4 (3) |
N30—C52—N33 | 112.2 (3) | N33A—C52A—C53A | 122.5 (3) |
N30—C52—C53 | 118.3 (4) | C58A—C53A—C52A | 119.3 (3) |
N30—C52—C53B | 129.6 (5) | C54A—C53A—C52A | 121.3 (3) |
N33—C52—C53 | 129.4 (5) | C54A—C53A—C58A | 119.5 (3) |
N33—C52—C53B | 118.2 (5) | C53A—C58A—H58A | 119.9 |
C54—C53—C52 | 121.3 (5) | C57A—C58A—C53A | 120.1 (4) |
C54—C53—C58 | 120.0 | C57A—C58A—H58A | 119.9 |
C58—C53—C52 | 118.5 (5) | C58A—C57A—H57A | 119.7 |
C53—C54—H54 | 120.0 | C58A—C57A—C56A | 120.6 (4) |
C53—C54—C55 | 120.0 | C56A—C57A—H57A | 119.7 |
C55—C54—H54 | 120.0 | C57A—C56A—H56A | 120.3 |
C54—C55—H55 | 120.0 | C57A—C56A—C55A | 119.5 (3) |
C56—C55—C54 | 120.0 | C55A—C56A—H56A | 120.3 |
C56—C55—H55 | 120.0 | C56A—C55A—H55A | 119.9 |
C55—C56—H56 | 120.0 | C56A—C55A—C54A | 120.3 (4) |
C55—C56—C57 | 120.0 | C54A—C55A—H55A | 119.9 |
C57—C56—H56 | 120.0 | C53A—C54A—C55A | 120.0 (4) |
C56—C57—H57 | 120.0 | C53A—C54A—H54A | 120.0 |
C58—C57—C56 | 120.0 | C55A—C54A—H54A | 120.0 |
C58—C57—H57 | 120.0 | N34A—C59A—H59D | 109.5 |
C53—C58—H58 | 120.0 | N34A—C59A—H59E | 109.5 |
C57—C58—C53 | 120.0 | N34A—C59A—H59F | 109.5 |
C57—C58—H58 | 120.0 | H59D—C59A—H59E | 109.5 |
C54B—C53B—C52 | 117.1 (5) | H59D—C59A—H59F | 109.5 |
C54B—C53B—C58B | 120.0 | H59E—C59A—H59F | 109.5 |
C58B—C53B—C52 | 122.8 (5) | N34A—C60A—H60D | 109.5 |
C53B—C54B—H54B | 120.0 | N34A—C60A—H60E | 109.5 |
C53B—C54B—C55B | 120.0 | N34A—C60A—H60F | 109.5 |
C55B—C54B—H54B | 120.0 | H60D—C60A—H60E | 109.5 |
C54B—C55B—H55B | 120.0 | H60D—C60A—H60F | 109.5 |
C56B—C55B—C54B | 120.0 | H60E—C60A—H60F | 109.5 |
C56B—C55B—H55B | 120.0 | N35A—C61A—H61D | 109.5 |
C55B—C56B—H56B | 120.0 | N35A—C61A—H61E | 109.5 |
C55B—C56B—C57B | 120.0 | N35A—C61A—H61F | 109.5 |
C57B—C56B—H56B | 120.0 | H61D—C61A—H61E | 109.5 |
C56B—C57B—H57B | 120.0 | H61D—C61A—H61F | 109.5 |
C58B—C57B—C56B | 120.0 | H61E—C61A—H61F | 109.5 |
C58B—C57B—H57B | 120.0 | N35A—C62A—H62D | 109.5 |
C53B—C58B—H58B | 120.0 | N35A—C62A—H62E | 109.5 |
C57B—C58B—C53B | 120.0 | N35A—C62A—H62F | 109.5 |
C57B—C58B—H58B | 120.0 | H62D—C62A—H62E | 109.5 |
N34—C59—H59A | 109.5 | H62D—C62A—H62F | 109.5 |
N34—C59—H59B | 109.5 | H62E—C62A—H62F | 109.5 |
N34—C59—H59C | 109.5 | N36A—C63A—H63D | 109.5 |
H59A—C59—H59B | 109.5 | N36A—C63A—H63E | 109.5 |
H59A—C59—H59C | 109.5 | N36A—C63A—H63F | 109.5 |
H59B—C59—H59C | 109.5 | H63D—C63A—H63E | 109.5 |
N34—C60—H60A | 109.5 | H63D—C63A—H63F | 109.5 |
N34—C60—H60B | 109.5 | H63E—C63A—H63F | 109.5 |
N34—C60—H60C | 109.5 | N36A—C64A—H64D | 109.5 |
H60A—C60—H60B | 109.5 | N36A—C64A—H64E | 109.5 |
H60A—C60—H60C | 109.5 | N36A—C64A—H64F | 109.5 |
H60B—C60—H60C | 109.5 | H64D—C64A—H64E | 109.5 |
N35—C61—H61A | 109.5 | H64D—C64A—H64F | 109.5 |
N35—C61—H61B | 109.5 | H64E—C64A—H64F | 109.5 |
N35—C61—H61C | 109.5 | H1SA—C1S—H1SB | 109.5 |
H61A—C61—H61B | 109.5 | H1SA—C1S—H1SC | 109.5 |
H61A—C61—H61C | 109.5 | H1SB—C1S—H1SC | 109.5 |
H61B—C61—H61C | 109.5 | C2S—C1S—H1SA | 109.5 |
N35—C62—H62A | 109.5 | C2S—C1S—H1SB | 109.5 |
N35—C62—H62B | 109.5 | C2S—C1S—H1SC | 109.5 |
N35—C62—H62C | 109.5 | C3S—C2S—C1S | 121.0 |
H62A—C62—H62B | 109.5 | C7S—C2S—C1S | 120.9 |
H62A—C62—H62C | 109.5 | C7S—C2S—C3S | 118.1 |
H62B—C62—H62C | 109.5 | C2S—C3S—H3S | 119.5 |
N36—C63—H63A | 109.5 | C4S—C3S—C2S | 121.1 |
N36—C63—H63B | 109.5 | C4S—C3S—H3S | 119.5 |
N36—C63—H63C | 109.5 | C3S—C4S—H4S | 119.9 |
H63A—C63—H63B | 109.5 | C5S—C4S—C3S | 120.1 |
H63A—C63—H63C | 109.5 | C5S—C4S—H4S | 119.9 |
H63B—C63—H63C | 109.5 | C4S—C5S—H5S | 120.3 |
N36—C64—H64A | 109.5 | C4S—C5S—C6S | 119.4 |
N36—C64—H64B | 109.5 | C6S—C5S—H5S | 120.3 |
N36—C64—H64C | 109.5 | C5S—C6S—H6S | 119.9 |
H64A—C64—H64B | 109.5 | C7S—C6S—C5S | 120.1 |
H64A—C64—H64C | 109.5 | C7S—C6S—H6S | 119.9 |
H64B—C64—H64C | 109.5 | C2S—C7S—H7S | 119.5 |
O1A—Ta1A—N2A | 101.40 (9) | C6S—C7S—C2S | 121.1 |
O1A—Ta1A—N6A | 87.99 (10) | C6S—C7S—H7S | 119.5 |
Ta1—N2—N3—N4 | −167.1 (2) | C55B—C56B—C57B—C58B | 0.0 |
Ta1—N6—N7—N8 | −176.3 (2) | C56B—C57B—C58B—C53B | 0.0 |
Ta1—N10—N11—N12 | 178.9 (2) | C58B—C53B—C54B—C55B | 0.0 |
Ta1—N15—N16—Ta2 | −4.2 (3) | Ta1A—N2A—N3A—N4A | 178.2 (2) |
Ta1—N15—N16—N17 | 171.25 (19) | Ta1A—N6A—N7A—N8A | −175.3 (2) |
Ta1—N19—N20—Ta2 | −2.9 (3) | Ta1A—N10A—N11A—N12A | 172.6 (2) |
Ta1—N19—N20—N21 | 179.4 (2) | Ta1A—N19A—N20A—Ta2A | 3.9 (3) |
Ta2—N16—N17—C24 | 174.9 (2) | Ta1A—N19A—N20A—N21A | −177.70 (19) |
Ta2—N20—N21—C31 | −176.9 (2) | Ta1A—N15A—N16A—Ta2A | −1.0 (3) |
Ta2—N23—N24—N25 | 167.2 (2) | Ta1A—N15A—N16A—N17A | 169.22 (19) |
Ta2—N27—N28—N29 | −164.6 (2) | Ta2A—N20A—N21A—C31A | 178.1 (2) |
Ta2—N31—N32—N33 | −173.9 (2) | Ta2A—N16A—N17A—C24A | 169.0 (2) |
N1—N2—N3—N4 | −0.2 (4) | Ta2A—N23A—N24A—N25A | 170.1 (2) |
N1—C1—C2—C3 | 19.1 (5) | Ta2A—N27A—N28A—N29A | −178.3 (2) |
N1—C1—C2—C7 | −164.9 (3) | Ta2A—N31A—N32A—N33A | 177.6 (2) |
N2—N1—C1—N4 | −0.1 (4) | N1A—N2A—N3A—N4A | 1.5 (4) |
N2—N1—C1—C2 | −175.1 (3) | N1A—C1A—C2A—C3A | −18.4 (5) |
N2—N3—N4—C1 | 0.1 (4) | N1A—C1A—C2A—C7A | 164.0 (3) |
N3—N4—C1—N1 | 0.0 (4) | N2A—N1A—C1A—N4A | 1.1 (4) |
N3—N4—C1—C2 | 174.9 (3) | N2A—N1A—C1A—C2A | 177.7 (3) |
N4—C1—C2—C3 | −155.3 (3) | N2A—N3A—N4A—C1A | −0.8 (4) |
N4—C1—C2—C7 | 20.7 (5) | N3A—N4A—C1A—N1A | −0.2 (4) |
N5—N6—N7—N8 | −0.2 (4) | N3A—N4A—C1A—C2A | −176.9 (3) |
N5—C8—C9—C10 | 7.0 (5) | N4A—C1A—C2A—C3A | 157.9 (4) |
N5—C8—C9—C14 | −171.7 (3) | N4A—C1A—C2A—C7A | −19.6 (5) |
N6—N5—C8—N8 | −0.1 (4) | N5A—N6A—N7A—N8A | 1.5 (4) |
N6—N5—C8—C9 | 177.7 (3) | N5A—C8A—C9A—C10A | −12.4 (5) |
N6—N7—N8—C8 | 0.1 (4) | N5A—C8A—C9A—C14A | 167.2 (4) |
N7—N8—C8—N5 | 0.0 (4) | N6A—N5A—C8A—N8A | 2.1 (4) |
N7—N8—C8—C9 | −177.8 (3) | N6A—N5A—C8A—C9A | −178.9 (3) |
N8—C8—C9—C10 | −175.4 (3) | N6A—N7A—N8A—C8A | −0.1 (4) |
N8—C8—C9—C14 | 5.9 (5) | N7A—N8A—C8A—N5A | −1.3 (4) |
N9—N10—N11—N12 | 0.1 (4) | N7A—N8A—C8A—C9A | 179.7 (3) |
N9—C15—C16—C17 | 168.1 (3) | N8A—C8A—C9A—C10A | 166.4 (3) |
N9—C15—C16—C21 | −13.3 (5) | N8A—C8A—C9A—C14A | −14.0 (5) |
N10—N9—C15—N12 | 0.4 (4) | N9A—N10A—N11A—N12A | −0.4 (4) |
N10—N9—C15—C16 | 179.4 (3) | N9A—C15A—C16A—C17A | 158.5 (3) |
N10—N11—N12—C15 | 0.1 (4) | N9A—C15A—C16A—C21A | −21.8 (5) |
N11—N12—C15—N9 | −0.3 (4) | N10A—N9A—C15A—N12A | 0.2 (4) |
N11—N12—C15—C16 | −179.3 (3) | N10A—N9A—C15A—C16A | −178.8 (3) |
N12—C15—C16—C17 | −13.0 (5) | N10A—N11A—N12A—C15A | 0.5 (4) |
N12—C15—C16—C21 | 165.6 (4) | N11A—N12A—C15A—N9A | −0.4 (4) |
N14—N15—N16—Ta2 | −175.65 (19) | N11A—N12A—C15A—C16A | 178.6 (3) |
N14—N15—N16—N17 | −0.2 (3) | N12A—C15A—C16A—C17A | −20.4 (5) |
N14—C24—C25—C26 | −5.7 (5) | N12A—C15A—C16A—C21A | 159.3 (3) |
N14—C24—C25—C30 | 173.0 (3) | N18A—N19A—N20A—Ta2A | −177.79 (19) |
N15—N14—C24—N17 | −0.2 (4) | N18A—N19A—N20A—N21A | 0.6 (3) |
N15—N14—C24—C25 | 177.5 (3) | N18A—C31A—C32A—C33A | −8.4 (5) |
N15—N16—N17—C24 | 0.1 (3) | N18A—C31A—C32A—C37A | 175.1 (3) |
N16—N17—C24—N14 | 0.0 (4) | N19A—N18A—C31A—N21A | 0.8 (4) |
N16—N17—C24—C25 | −177.5 (3) | N19A—N18A—C31A—C32A | 178.7 (3) |
N17—C24—C25—C26 | 171.6 (3) | N19A—N20A—N21A—C31A | −0.1 (3) |
N17—C24—C25—C30 | −9.7 (5) | N20A—N21A—C31A—N18A | −0.4 (4) |
N18—N19—N20—Ta2 | 176.91 (19) | N20A—N21A—C31A—C32A | −178.4 (3) |
N18—N19—N20—N21 | −0.8 (4) | N21A—C31A—C32A—C33A | 169.3 (3) |
N18—C31—C32—C33 | −21.4 (5) | N21A—C31A—C32A—C37A | −7.2 (5) |
N18—C31—C32—C37 | 162.3 (4) | N14A—N15A—N16A—Ta2A | −170.18 (19) |
N19—N18—C31—N21 | −0.3 (4) | N14A—N15A—N16A—N17A | 0.1 (3) |
N19—N18—C31—C32 | 178.4 (3) | N14A—C24A—C25A—C30A | −159.8 (3) |
N19—N20—N21—C31 | 0.6 (3) | N14A—C24A—C25A—C26A | 19.4 (5) |
N20—N21—C31—N18 | −0.2 (4) | N15A—N14A—C24A—N17A | −0.1 (4) |
N20—N21—C31—C32 | −178.9 (3) | N15A—N14A—C24A—C25A | 178.0 (3) |
N21—C31—C32—C33 | 157.2 (3) | N15A—N16A—N17A—C24A | −0.1 (3) |
N21—C31—C32—C37 | −19.1 (5) | N16A—N17A—C24A—N14A | 0.2 (4) |
N22—N23—N24—N25 | 0.0 (4) | N16A—N17A—C24A—C25A | −177.9 (3) |
N22—C38—C39—C40 | 175.1 (3) | N17A—C24A—C25A—C30A | 18.1 (5) |
N22—C38—C39—C44 | −4.9 (5) | N17A—C24A—C25A—C26A | −162.7 (3) |
N23—N22—C38—N25 | 0.6 (4) | N22A—N23A—N24A—N25A | 0.7 (4) |
N23—N22—C38—C39 | −178.4 (3) | N22A—C38A—C39A—C40A | 162.9 (3) |
N23—N24—N25—C38 | 0.4 (4) | N22A—C38A—C39A—C44A | −16.3 (5) |
N24—N25—C38—N22 | −0.6 (4) | N23A—N22A—C38A—N25A | 0.7 (4) |
N24—N25—C38—C39 | 178.4 (3) | N23A—N22A—C38A—C39A | −179.5 (3) |
N25—C38—C39—C40 | −3.8 (5) | N23A—N24A—N25A—C38A | −0.2 (4) |
N25—C38—C39—C44 | 176.3 (3) | N24A—N25A—C38A—N22A | −0.3 (4) |
N26—N27—N28—N29 | −0.9 (4) | N24A—N25A—C38A—C39A | 179.9 (3) |
N26—C45—C46—C47 | −15.9 (5) | N25A—C38A—C39A—C40A | −17.3 (5) |
N26—C45—C46—C51 | 162.9 (3) | N25A—C38A—C39A—C44A | 163.5 (4) |
N27—N26—C45—N29 | −0.7 (4) | N26A—N27A—N28A—N29A | 0.9 (4) |
N27—N26—C45—C46 | −178.9 (3) | N26A—C45A—C46A—C51A | −179.1 (3) |
N27—N28—N29—C45 | 0.5 (4) | N26A—C45A—C46A—C47A | 2.6 (5) |
N28—N29—C45—N26 | 0.1 (4) | N27A—N26A—C45A—N29A | 1.2 (4) |
N28—N29—C45—C46 | 178.4 (3) | N27A—N26A—C45A—C46A | −179.0 (3) |
N29—C45—C46—C47 | 166.0 (4) | N27A—N28A—N29A—C45A | −0.2 (4) |
N29—C45—C46—C51 | −15.2 (5) | N28A—N29A—C45A—N26A | −0.7 (4) |
N30—N31—N32—N33 | −0.3 (4) | N28A—N29A—C45A—C46A | 179.6 (3) |
N30—C52—C53—C54 | 6.9 (7) | N29A—C45A—C46A—C51A | 0.7 (5) |
N30—C52—C53—C58 | −177.3 (4) | N29A—C45A—C46A—C47A | −177.6 (3) |
N30—C52—C53B—C54B | −2.8 (8) | N30A—N31A—N32A—N33A | 0.0 (4) |
N30—C52—C53B—C58B | 173.6 (4) | N30A—C52A—C53A—C58A | 178.2 (3) |
N31—N30—C52—N33 | −0.7 (4) | N30A—C52A—C53A—C54A | −1.5 (5) |
N31—N30—C52—C53 | −177.2 (4) | N31A—N30A—C52A—N33A | 0.1 (4) |
N31—N30—C52—C53B | −177.8 (5) | N31A—N30A—C52A—C53A | −179.3 (3) |
N31—N32—N33—C52 | −0.2 (4) | N31A—N32A—N33A—C52A | 0.0 (4) |
N32—N33—C52—N30 | 0.6 (4) | N32A—N33A—C52A—N30A | −0.1 (4) |
N32—N33—C52—C53 | 176.5 (5) | N32A—N33A—C52A—C53A | 179.3 (3) |
N32—N33—C52—C53B | 178.0 (5) | N33A—C52A—C53A—C58A | −1.1 (5) |
N33—C52—C53—C54 | −168.8 (5) | N33A—C52A—C53A—C54A | 179.2 (3) |
N33—C52—C53—C58 | 7.0 (8) | C1A—N1A—N2A—Ta1A | −178.2 (2) |
N33—C52—C53B—C54B | −179.8 (4) | C1A—N1A—N2A—N3A | −1.5 (4) |
N33—C52—C53B—C58B | −3.4 (7) | C1A—C2A—C3A—C4A | −177.6 (3) |
C1—N1—N2—Ta1 | 167.0 (2) | C1A—C2A—C7A—C6A | 177.7 (3) |
C1—N1—N2—N3 | 0.1 (4) | C2A—C3A—C4A—C5A | −0.3 (5) |
C1—C2—C3—C4 | 175.0 (3) | C3A—C2A—C7A—C6A | 0.1 (5) |
C1—C2—C7—C6 | −175.2 (3) | C3A—C4A—C5A—C6A | 0.5 (6) |
C2—C3—C4—C5 | 0.0 (5) | C4A—C5A—C6A—C7A | −0.4 (6) |
C3—C2—C7—C6 | 0.8 (5) | C5A—C6A—C7A—C2A | 0.1 (6) |
C3—C4—C5—C6 | 1.0 (6) | C7A—C2A—C3A—C4A | 0.0 (5) |
C4—C5—C6—C7 | −1.1 (6) | C8A—N5A—N6A—Ta1A | 174.4 (2) |
C5—C6—C7—C2 | 0.2 (5) | C8A—N5A—N6A—N7A | −2.2 (4) |
C7—C2—C3—C4 | −1.0 (5) | C8A—C9A—C10A—C11A | 179.0 (3) |
C8—N5—N6—Ta1 | 176.3 (2) | C8A—C9A—C14A—C13A | −178.7 (4) |
C8—N5—N6—N7 | 0.2 (3) | C9A—C10A—C11A—C12A | −0.6 (5) |
C8—C9—C10—C11 | −178.4 (3) | C10A—C9A—C14A—C13A | 0.9 (6) |
C8—C9—C14—C13 | 178.3 (3) | C10A—C11A—C12A—C13A | 1.5 (6) |
C9—C10—C11—C12 | 0.0 (6) | C11A—C12A—C13A—C14A | −1.2 (7) |
C10—C9—C14—C13 | −0.4 (6) | C12A—C13A—C14A—C9A | 0.0 (7) |
C10—C11—C12—C13 | −0.4 (6) | C14A—C9A—C10A—C11A | −0.6 (5) |
C11—C12—C13—C14 | 0.3 (6) | C15A—N9A—N10A—Ta1A | −172.6 (2) |
C12—C13—C14—C9 | 0.1 (6) | C15A—N9A—N10A—N11A | 0.1 (3) |
C14—C9—C10—C11 | 0.4 (5) | C15A—C16A—C17A—C18A | −179.7 (3) |
C15—N9—N10—Ta1 | −179.0 (2) | C15A—C16A—C21A—C20A | 179.5 (4) |
C15—N9—N10—N11 | −0.3 (3) | C16A—C17A—C18A—C19A | 0.0 (6) |
C15—C16—C17—C18 | 179.1 (3) | C17A—C16A—C21A—C20A | −0.9 (6) |
C15—C16—C21—C20 | −179.9 (4) | C17A—C18A—C19A—C20A | −0.4 (6) |
C16—C17—C18—C19 | 0.6 (6) | C18A—C19A—C20A—C21A | 0.1 (7) |
C17—C16—C21—C20 | −1.4 (6) | C19A—C20A—C21A—C16A | 0.5 (6) |
C17—C18—C19—C20 | −0.7 (7) | C21A—C16A—C17A—C18A | 0.6 (6) |
C18—C19—C20—C21 | −0.1 (7) | C31A—N18A—N19A—Ta1A | 177.3 (2) |
C19—C20—C21—C16 | 1.2 (7) | C31A—N18A—N19A—N20A | −0.8 (3) |
C21—C16—C17—C18 | 0.5 (6) | C31A—C32A—C33A—C34A | −175.8 (3) |
C24—N14—N15—Ta1 | −170.5 (2) | C31A—C32A—C37A—C36A | 176.4 (4) |
C24—N14—N15—N16 | 0.2 (3) | C32A—C33A—C34A—C35A | −0.2 (5) |
C24—C25—C26—C27 | 179.6 (3) | C33A—C32A—C37A—C36A | −0.1 (6) |
C24—C25—C30—C29 | −179.9 (3) | C33A—C34A—C35A—C36A | −1.1 (6) |
C25—C26—C27—C28 | 0.2 (5) | C34A—C35A—C36A—C37A | 1.8 (6) |
C26—C25—C30—C29 | −1.2 (5) | C35A—C36A—C37A—C32A | −1.2 (6) |
C26—C27—C28—C29 | −0.9 (6) | C37A—C32A—C33A—C34A | 0.8 (5) |
C27—C28—C29—C30 | 0.5 (6) | C24A—N14A—N15A—Ta1A | −168.2 (2) |
C28—C29—C30—C25 | 0.5 (6) | C24A—N14A—N15A—N16A | 0.0 (3) |
C30—C25—C26—C27 | 0.9 (5) | C24A—C25A—C30A—C29A | −179.5 (4) |
C31—N18—N19—Ta1 | −179.6 (2) | C24A—C25A—C26A—C27A | 178.7 (3) |
C31—N18—N19—N20 | 0.7 (3) | C25A—C30A—C29A—C28A | 0.8 (7) |
C31—C32—C33—C34 | −174.7 (3) | C30A—C25A—C26A—C27A | −2.0 (5) |
C31—C32—C37—C36 | 176.0 (4) | C30A—C29A—C28A—C27A | −2.0 (7) |
C32—C33—C34—C35 | −1.0 (6) | C29A—C28A—C27A—C26A | 1.2 (6) |
C33—C32—C37—C36 | −0.3 (6) | C28A—C27A—C26A—C25A | 0.8 (5) |
C33—C34—C35—C36 | −0.8 (6) | C26A—C25A—C30A—C29A | 1.2 (6) |
C34—C35—C36—C37 | 2.2 (7) | C38A—N22A—N23A—Ta2A | −170.3 (2) |
C35—C36—C37—C32 | −1.6 (7) | C38A—N22A—N23A—N24A | −0.9 (4) |
C37—C32—C33—C34 | 1.6 (5) | C38A—C39A—C40A—C41A | −179.6 (4) |
C38—N22—N23—Ta2 | −167.2 (2) | C38A—C39A—C44A—C43A | 179.9 (3) |
C38—N22—N23—N24 | −0.3 (4) | C39A—C40A—C41A—C42A | 0.1 (7) |
C38—C39—C40—C41 | 178.3 (3) | C40A—C39A—C44A—C43A | 0.7 (6) |
C38—C39—C44—C43 | −179.9 (3) | C40A—C41A—C42A—C43A | 0.0 (7) |
C39—C40—C41—C42 | 1.5 (6) | C41A—C42A—C43A—C44A | 0.3 (7) |
C40—C39—C44—C43 | 0.2 (5) | C42A—C43A—C44A—C39A | −0.6 (6) |
C40—C41—C42—C43 | 0.1 (6) | C44A—C39A—C40A—C41A | −0.4 (6) |
C41—C42—C43—C44 | −1.6 (6) | C45A—N26A—N27A—Ta2A | 177.9 (2) |
C42—C43—C44—C39 | 1.5 (6) | C45A—N26A—N27A—N28A | −1.3 (3) |
C44—C39—C40—C41 | −1.7 (5) | C45A—C46A—C51A—C50A | −178.9 (3) |
C45—N26—N27—Ta2 | 164.3 (2) | C45A—C46A—C47A—C48A | 178.5 (3) |
C45—N26—N27—N28 | 1.0 (4) | C46A—C51A—C50A—C49A | 0.7 (6) |
C45—C46—C47—C48 | −179.3 (4) | C51A—C46A—C47A—C48A | 0.1 (5) |
C45—C46—C51—C50 | −179.8 (3) | C51A—C50A—C49A—C48A | −0.4 (7) |
C46—C47—C48—C49 | −1.6 (7) | C50A—C49A—C48A—C47A | 0.0 (6) |
C47—C46—C51—C50 | −1.0 (5) | C49A—C48A—C47A—C46A | 0.1 (6) |
C47—C48—C49—C50 | 0.3 (7) | C47A—C46A—C51A—C50A | −0.5 (5) |
C48—C49—C50—C51 | 0.7 (7) | C52A—N30A—N31A—Ta2A | −177.4 (2) |
C49—C50—C51—C46 | −0.3 (6) | C52A—N30A—N31A—N32A | −0.1 (3) |
C51—C46—C47—C48 | 1.9 (6) | C52A—C53A—C58A—C57A | −179.5 (3) |
C52—N30—N31—Ta2 | 174.1 (2) | C52A—C53A—C54A—C55A | 179.9 (3) |
C52—N30—N31—N32 | 0.6 (4) | C53A—C58A—C57A—C56A | −0.1 (6) |
C52—C53—C54—C55 | 175.7 (7) | C58A—C53A—C54A—C55A | 0.1 (5) |
C52—C53—C58—C57 | −175.8 (7) | C58A—C57A—C56A—C55A | −0.5 (6) |
C52—C53B—C54B—C55B | 176.5 (7) | C57A—C56A—C55A—C54A | 1.0 (6) |
C52—C53B—C58B—C57B | −176.3 (7) | C56A—C55A—C54A—C53A | −0.8 (5) |
C53—C54—C55—C56 | 0.0 | C54A—C53A—C58A—C57A | 0.3 (5) |
C54—C53—C58—C57 | 0.0 | C1S—C2S—C3S—C4S | −178.6 |
C54—C55—C56—C57 | 0.0 | C1S—C2S—C7S—C6S | 178.6 |
C55—C56—C57—C58 | 0.0 | C2S—C3S—C4S—C5S | −0.1 |
C56—C57—C58—C53 | 0.0 | C3S—C2S—C7S—C6S | −0.2 |
C58—C53—C54—C55 | 0.0 | C3S—C4S—C5S—C6S | −0.1 |
C53B—C54B—C55B—C56B | 0.0 | C4S—C5S—C6S—C7S | 0.1 |
C54B—C53B—C58B—C57B | 0.0 | C5S—C6S—C7S—C2S | 0.0 |
C54B—C55B—C56B—C57B | 0.0 | C7S—C2S—C3S—C4S | 0.2 |
D—H···A | D—H | H···A | D···A | D—H···A |
N35—H35B···N24 | 0.91 | 2.00 | 2.875 (4) | 161 |
N35—H35C···N3 | 0.91 | 2.46 | 3.031 (4) | 121 |
N35—H35C···N7 | 0.91 | 2.12 | 2.943 (4) | 150 |
N36—H36B···N11 | 0.91 | 1.98 | 2.836 (4) | 156 |
N36—H36C···N28 | 0.91 | 2.17 | 2.978 (5) | 148 |
N36—H36C···N32 | 0.91 | 2.44 | 3.085 (4) | 128 |
N35A—H35D···N3A | 0.91 | 2.05 | 2.867 (4) | 149 |
N35A—H35E···N24A | 0.91 | 2.33 | 2.994 (4) | 130 |
N35A—H35E···N28A | 0.91 | 2.20 | 2.954 (4) | 140 |
N36A—H36D···N7A | 0.91 | 2.23 | 2.961 (4) | 137 |
N36A—H36D···N11A | 0.91 | 2.34 | 2.981 (4) | 127 |
N36A—H36E···N32A | 0.91 | 1.95 | 2.828 (4) | 161 |
Compound | ||||
1 | 2 | 3 | ||
Charges | -1 | 0 | 0 | -2 |
Ligands | Metal center | |||
Ti | Zr1 | Zr2 | Ta | |
NMe2 | 2 | 1 | 1 | 1 |
HNMe2 | 0 | 1 | 1 | 0 |
µ-Tz | 3 | 3 | 3 | 2 |
η1-Tz terminal | 1 | 2 | 0 | 3 |
η2-Tz terminal | 0 | 0 | 1 | 0 |
µ-oxo | 0 | 0 | 0 | 1 |
Number of hydrogen-bonded Me2NH2+ | 1 | 0 | 0 | 2 |
Acknowledgements
The Bruker Quazar APEX2 was purchased by the UW–Madison Department of Chemistry with a portion of a generous gift from Paul J. and Margaret M. Bender. We thank Professor Clark Landis (University of Wisconsin–Madison) and Professor Charles H. Winter (Wayne State University) for fruitful discussions.
References
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