![](/logos/buttonlogos/cross.png)
![](/logos/buttonlogos/cross.png)
research papers
![Open Access](/logos/open.png)
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
).
![]() | Figure 1 The Ti, Zr, and Ta complexes (a) 1, (b) 2, and (c) 3, shown with their formulae. |
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
).
|
Compound 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.
|
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
).
|
|
![]() | Figure 2 A molecular drawing of 1, shown with 30% probability displacement ellipsoids. Minor disorder components and H atoms not participating in hydrogen bonds have been omitted. |
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.
![]() | Figure 3 A molecular drawing of 2a, shown with 30% probability displacement ellipsoids. All H atoms not participating in hydrogen bonds have been omitted. |
![]() | Figure 4 Superposition of 2a and 2b. All H atoms have been omitted. Complex 2b is shown in monochrome. |
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.
![]() | Figure 5 Model zirconium(IV) complexes used to evaluate the stability of the two coordination modes of the Tz ligand. The numbers are the G-parameters for the Tz ligands. The bottom figures illustrate how the bidentate ligands shield the metal – the colored portions of the sphere are ligands' `shadows' on a 12 Å sphere they would cast if the metal were replaced with a light source. The view is from the position of the Tz ligand down toward the metal. The shadow is blue for the Tz ligand, and red, fuchsia, and turquoise for the Cl atoms. |
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.
|
|
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.
|
![]() | Figure 6 (a) A molecular drawing of 3a, shown with 40% probability displacement ellipsoids. All H atoms and minor disorder components have been omitted. (b) Hydrogen-bonding interactions between two H2NMe2 cations and dianionic Ta complex 3a. |
![]() | Figure 7 Superposition of 3a and 3b. All H atoms and minor disorder components have been omitted. Complex 3b is shown in monochrome. |
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.
|
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
Aromí, G., Barrios, L. A., Roubeau, O. & Gamez, P. (2011). Coord. Chem. Rev. 255, 485–546. Google Scholar
Bourhis, L. J., Dolomanov, O. V., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2015). Acta Cryst. A71, 59–75. Web of Science CrossRef IUCr Journals Google Scholar
Browne, K. P., Maerzke, K. A., Travia, N. E., Morris, D. E., Scott, B. L., Henson, N. J., Yang, P., Kiplinger, J. L. & Veauthier, J. M. (2016). Inorg. Chem. 55, 4941–4950. CSD CrossRef CAS PubMed Google Scholar
Bruker (2018). APEX3 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339–341. Web of Science CrossRef CAS IUCr Journals Google Scholar
Evans, W. J., Drummond, D. K., Hughes, L. A., Zhang, H. & Atwood, J. L. (1988). Polyhedron, 7, 1693–1703. CSD CrossRef CAS Google Scholar
Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171–179. Web of Science CrossRef IUCr Journals Google Scholar
Guzei, I. A. (1997). PhD thesis, Wayne State University, MI, USA. Google Scholar
Guzei, I. A. (2014). J. Appl. Cryst. 47, 806–809. Web of Science CrossRef CAS IUCr Journals Google Scholar
Guzei, I. A., Baboul, A. G., Yap, G. P. A., Rheingold, A. L., Schlegel, H. B. & Winter, C. H. (1997). J. Am. Chem. Soc. 119, 3387–3388. CSD CrossRef CAS Google Scholar
Guzei, I. A. & Wendt, M. (2006). Dalton Trans. pp. 3991–3999. Web of Science CrossRef Google Scholar
Hernández-Arganis, M., Moya-Cabrera, M., Jancik, V., Martínez-Otero, D., María Cotero-Villegas, A., del Carmen Pérez-Redondo, M. & Cea-Olivares, R. (2018). Inorg. Chim. Acta, 475, 83–89. Google Scholar
Hill, M. S., Hitchcock, P. B. & Smith, N. (2004). Polyhedron, 23, 801–807. Google Scholar
Hu, X.-R., Wang, Y.-W. & Gu, J.-M. (2005). Acta Cryst. E61, m1686–m1688. CSD CrossRef IUCr Journals Google Scholar
Kobrsi, I., Knox, J. E., Heeg, M. J., Schlegel, H. B. & Winter, C. H. (2005). Inorg. Chem. 44, 4894–4896. Web of Science CSD CrossRef PubMed CAS Google Scholar
Kobrsi, I., Zheng, W., Knox, J. E., Heeg, M. J., Schlegel, H. B. & Winter, C. H. (2006). Inorg. Chem. 45, 8700–8710. Web of Science CSD CrossRef PubMed CAS Google Scholar
Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3–10. Web of Science CSD CrossRef ICSD CAS IUCr Journals Google Scholar
Massi, M., Stagni, S. & Ogden, M. I. (2018). Coord. Chem. Rev. 375, 164–172. CrossRef CAS Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Sheldrick, G. M. (2015a). Acta Cryst. A71, 3–8. Web of Science CrossRef IUCr Journals Google Scholar
Sheldrick, G. M. (2015b). Acta Cryst. C71, 3–8. Web of Science CrossRef IUCr Journals Google Scholar
Slater, J. C. (1964). J. Chem. Phys. 41, 3199–3204. CrossRef CAS Web of Science Google Scholar
Spek, A. L. (2015). Acta Cryst. C71, 9–18. Web of Science CrossRef IUCr Journals Google Scholar
Spek, A. L. (2020). Acta Cryst. E76, 1–11. Web of Science CrossRef IUCr Journals Google Scholar
Yélamos, C., Gust, K. R., Baboul, A. G., Heeg, M. J., Schlegel, H. B. & Winter, C. H. (2001). Inorg. Chem. 40, 6451–6462. Web of Science CSD CrossRef PubMed CAS Google Scholar
Zheng, W., Heeg, M. J. & Winter, C. H. (2003). Angew. Chem. Int. Ed. 42, 2761–2764. CSD CrossRef CAS Google Scholar
This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
![Open Access](/logos/open.png)