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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 79| Part 12| December 2023| Pages 1199-1206
https://doi.org/10.1107/S2056989023010101

An octa­nuclear nickel(II) pyrazolate cluster with a cubic Ni8 core and its methyl- and n-octyl-functionalized derivatives

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Wisam A. Al Isawi,a Matthias Zellerb and Gellert Mezeia*

aWestern Michigan University, Department of Chemistry, 1903 W. Michigan Ave., Kalamazoo, MI 49008, USA, and bDepartment of Chemistry, Purdue University, 560 Oval Dr., West Lafayette, IN 47907-2084, USA
*Correspondence e-mail: gellert.mezei@wmich.edu

Edited by C. Massera, Università di Parma, Italy (Received 9 November 2023; accepted 21 November 2023; online 30 November 2023)

The mol­ecular and crystal structure of a discrete [Ni8(μ4-OH)6(μ-4-Rpz)12]2− (R = H; pz = pyrazolate anion, C3H3N2−) cluster with an unprecedented, perfectly cubic arrangement of its eight Ni centers is reported, along with its lower-symmetry alkyl-functionalized (R = methyl and n-oct­yl) derivatives. Crystals of the latter two were obtained with two identical counter-ions (Bu4N+), whereas the crystal of the complex with the parent pyrazole ligand has one Me4N+ and one Bu4N+ counter-ion. The methyl derivative incorporates 1,2-di­chloro­ethane solvent mol­ecules in its crystal structure, whereas the other two are solvent-free. The compounds are tetra­butyl­aza­nium tetra­methyl­aza­nium hexa-μ4-hydroxido-dodeca-μ2-pyrazolato-hexa­hedro-octa­nickel, (C16H36N)(C4H12N)[Ni8(C3H3N2)12(OH)6] or (Bu4N)(Me4N)[Ni8(μ4-OH)6(μ-pz)12] (1), bis­(tetra­butyl­aza­nium) hexa-μ4-hydroxido-dodeca-μ2-(4-methyl­pyrazolato)-hexa­hedro-octa­nickel 1,2-di­chloro­ethane 7.196-solvate, (C16H36N)2[Ni8(C4H5N2)12(OH)6]·7.196C2H4Cl2 or (Bu4N)2[Ni8(μ4-OH)6(μ-4-Mepz)12]·7.196(ClCH2CH2Cl) (2), and bis­(tetra­butyl­aza­nium) hexa-μ4-hydroxido-dodeca-μ2-(4-octylpyrazolato)-hexa­hedro-octa­nickel, (C16H36N)2[Ni8(C11H19N2)12(OH)6] or (Bu4N)2[Ni8(μ4-OH)6(μ-4-nOctpz)12] (3). All counter-ions are disordered (with the exception of one Bu4N+ in 3). Some of the octyl chains of 3 (the crystal is twinned by non-merohedry) are also disordered. Various structural features are discussed and contrasted with those of other known [Ni8(μ4-OH)6(μ-4-Rpz)12]2− complexes, including extended three-dimensional metal–organic frameworks. In all three structures, the Ni8 units are lined up in columns.

CCDC references: 2309528; 2309527; 2309526

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1. Chemical context

Polynuclear metal–organic complexes display inter­esting properties that allow for numerous applications in fields such as mol­ecular magnetism (Milios & Winpenny, 2015[Milios, C. J. & Winpenny, R. E. P. (2015). Struct. Bond. 164, 1-110.]; Papatriantafyllopoulou et al., 2016[Papatriantafyllopoulou, C., Moushi, E. E., Christou, G. & Tasiopoulos, A. J. (2016). Chem. Soc. Rev. 45, 1597-1628.]; Zheng et al., 2018[Zheng, X.-Y., Kong, X.-J., Zheng, Z., Long, L.-S. & Zheng, L.-S. (2018). Acc. Chem. Res. 51, 517-525.]; Li et al., 2022[Li, X.-Z., Tian, C.-B. & Sun, Q.-F. (2022). Chem. Rev. 122, 6374-6458.]), luminescence (Yam & Lo, 1999[Yam, V. W.-W. & Lo, K. K.-W. (1999). Chem. Soc. Rev. 28, 323-334.]; Balzani et al., 1996[Balzani, V., Juris, A., Venturi, M., Campagna, S. & Serroni, S. (1996). Chem. Rev. 96, 759-834.]) and catalysis in organic synthesis (Nath et al., 2020[Nath, B. D., Takaishi, K. & Ema, T. (2020). Catal. Sci. Technol. 10, 12-34.]; Singh et al., 2020[Singh, D., Buratto, W. R., Torres, J. F. & Murray, L. J. (2020). Chem. Rev. 120, 5517-5581.]; Wu et al., 2023[Wu, L.-J., Lee, W., Kumar Ganta, P., Chang, Y.-L., Chang, Y.-C. & Chen, H.-Y. (2023). Coord. Chem. Rev. 475, 214847.]). Discrete polynuclear clusters with their metal ions arranged in various different geometries have been reported, including grids (Ruben et al., 2004[Ruben, M., Rojo, J., Romero-Salguero, F. J., Uppadine, L. H. & Lehn, J.-M. (2004). Angew. Chem. Int. Ed. 43, 3644-3662.]), macrocycles (Yang, 2018[Yang, H.-B. (2018). Editor. Metallomacrocycles: From Structures to Applications. Monographs in Supramolecular Chemistry, Vol. 27. London: Royal Society of Chemistry.]; Zaleski, 2022[Zaleski, C. M. (2022). Editor. Advances in Metallacrown Chemistry. Berlin: Springer.]), and Platonic and Archimedean solids (Luo et al., 2023[Luo, X.-M., Li, Y.-K., Dong, X.-Y. & Zang, S.-Q. (2023). Chem. Soc. Rev. 52, 383-444.]). Pyrazole (pzH) is a versatile ligand for the synthesis of polynuclear metal complexes (Halcrow, 2009[Halcrow, M. A. (2009). Dalton Trans. pp. 2059-2073.]; Viciano-Chumillas et al., 2010[Viciano-Chumillas, M., Tanase, S., de Jongh, L. J. & Reedijk, J. (2010). Eur. J. Inorg. Chem. 2010, 3403-3418.]; Klingele et al., 2009[Klingele, J., Dechert, S. & Meyer, F. (2009). Coord. Chem. Rev. 253, 2698-2741.]). An intriguing class of large polynuclear complexes based on pyrazole, termed nanojars, incorporate up to 36 CuII ions and have the formula [anion⊂{cis-CuII(μ-OH)(μ-pz)}n]m− (anion = CO32−, SO42−, Cl−, etc.; n = 26–36; m = 1 or 2; Mezei et al., 2004[Mezei, G., Baran, P. & Raptis, R. G. (2004). Angew. Chem. Int. Ed. 43, 574-577.]; Ahmed & Mezei, 2016[Ahmed, B. M. & Mezei, G. (2016). Inorg. Chem. 55, 7717-7728.]; Al Isawi et al., 2023[Al Isawi, W. A., Hartman, C. K., Singh, P., Zeller, M. & Mezei, G. (2023). Inorg. Chem. 62, 5716-5728.]). Although many coord­ination complexes can be obtained with various different metal ions, nanojars could only be obtained so far with CuII ions. Under identical reaction conditions, NiII (a metal ion with similar coordination geometries), produces [Ni8(μ4-OH)6(μ-pz)12]2− instead of nanojars (Al Isawi et al., 2018[Al Isawi, W. A., Ahmed, B. M., Hartman, C. K., Seybold, A. N. & Mezei, G. (2018). Inorg. Chim. Acta, 475, 65-72.]). We originally reported a low-symmetry (monoclinic, P21/c) solvated crystal structure for this complex. Herein, we report a high-symmetry (tetra­gonal, I4/mmm), solvent-free structure, (Me4N)(Bu4N)[Ni8(μ4-OH)6(μ-pz)12] (1). To expand solu­bility into non-polar solvents, its alkyl (methyl and n-oct­yl) derivatives have also been prepared, and the crystal structures of (Bu4N)2[Ni8(μ4-OH)6(μ-4-Mepz)12]·7.196(ClCH2CH2Cl) (2) and (Bu4N)2[Ni8(μ4-OH)6(μ-4-nOctpz)12] (3) are presented here.

[Scheme 1]

2. Structural commentary

The anionic cluster of 1 is located on an inversion center, around a C4 rotation axis at the inter­section of three orthog­onal mirror planes (Fig. 1[link]). One of its two counter-cations (Me4N+) is also positioned around the C4 axis, whereas the other (Bu4N+) is located at the inter­section of two mirror planes and two C2 axes. Because their mol­ecular structure is not compatible with these symmetry elements, the counter-cations are extensively disordered (see the Refinement section below). The eight Ni atoms have distorted octa­hedral coordination environments [fac-NiO3N3; O—Ni—N angles: 169.54 (15) and 169.89 (11)°] and define a regular cube, with Ni⋯Ni distances of 2.9826 (8) Å (Table 1[link]). Despite the perfectly cubic symmetry of the Ni8 core, the overall crystal symmetry lacks C3 axes and additional C4 axes. Consequently, the four pyrazolate rings collinear with the C4 axis are not identical to the other eight pyrazolate rings that form 45° angles with the C4 axis, and have Ni—N bond lengths of 2.013 (3) and 2.027 (2) Å, respectively. Similarly, there are two different sets of μ4-OH groups that are centered above the Ni4 faces of the cube, at distances of 0.515 (3) and 0.513 (3) Å from the Ni4 mean planes, and with Ni—O bond lengths of 2.1710 (12) and 2.1742 (9) Å.

Table 1
Comparison of structural features (Å, °) determined by X-ray diffraction for various [Ni8(μ4-OH)6(μ-4-Rpz)12]2− species, as well as the [Ni8(μ-OH)6(μ-3(5)-Ph-4-CNpz)8(μ-Cl)4]2− analog

Refcodes are shown for previously published compounds (CSD version 2023.2.0; last update November 2023; Groom et al., 2016[Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171-179.]). Similarly to 3, TAXKOV contains two crystallographically independent complexes in the asymmetric unit. Only symmetry elements that apply to the metal complex are shown. TPP = tetra­phenyl­porphyrin; PMDI = pyromellitic di­imide.
Ni8 complex Space group Symmetry elements Ni—O Ni—N Ni···Ni Ni—Ni—Ni O—Ni—N O···(Ni4 plane)
pz (1) I4/mmm C4,C2,4⊥C2,S4,σh,2σv,2σd,i 2.1710 (12), 2.1742 (9) ave: 2.173 (1) 2.013 (3), 2.027 (2) ave: 2.022 (2) 2.9826 (8) 90 169.54 (15), 169.89 (11) ave: 169.8 (2) 0.513 (3), 0.515 (3) ave: 0.514 (3)
4-Mepz (2) Pmna C2,σh,i 2.1735 (12)–2.181 (3) ave: 2.177 (3) 2.019 (4)–2.031 (4) ave: 2.026 (4) 2.9837 (12)–2.9988 (10) ave: 2.993 (1) 89.92 (3)–90.08 (3) ave: 90.00 168.91 (16)–169.78 (17) ave: 169.3 (2) 0.491 (4)–0.519 (4) ave: 0.509 (4)
4-nOctpz (3) P[\overline{1}] i 2.153 (3)–2.197 (3) ave: 2.174 (3) 2.156 (3)–2.187 (3) ave: 2.175 (3) 2.013 (4)–2.042 (5) ave: 2.024 (5) 2.012 (4)–2.042 (4) ave: 2.026 (4) 2.975 (2)–3.0049 (17) ave: 2.987 (2) 2.986 (2)–3.0013 (16) ave: 2.990 (2) 89.23 (4)–90.62 (4) ave: 90.00 89.35 (3)–90.55 (3) ave: 90.00 169.23 (14)–170.33 (14) ave: 169.7 (2) 169.19 (13)–170.41 (14) ave: 169.7 (2) 0.512 (3)–0.518 (3) ave: 0.516 (3) 0.498 (3)–0.527 (3) ave: 0.513 (3)
pz (TAXKOV) P21/c i 2.1466 (7)–2.2031 (7) ave: 2.1724 (7) 2.1479 (7)–2.1919 (7) ave: 2.1730 (7) 2.0051 (9)–2.0355 (9) ave: 2.0244 (9) 2.0126 (9)–2.0315 (9) ave: 2.0244 (9) 2.9628 (6)–3.0138 (6) ave: 2.9881 (6) 2.9725 (7)–3.0043 (6) ave: 2.9890 (6) 88.59 (2)–91.36 (2) ave: 90.00 89.41 (2)–90.62 (2) ave: 90.00 167.50 (4)–169.47 (4) ave: 168.58 (4) 167.08 (4)–169.39 (4) ave: 168.64 (4) 0.4942 (6)–0.5123 (8) ave: 0.5053 (7) 0.4790 (6)–0.5210 (7) ave: 0.5044 (7)
pz (TOPGEL) P[\overline{1}] i 2.148 (3)–2.193 (4) ave: 2.172 (4) 2.009 (6)–2.041 (5) ave: 2.024 (6) 2.9576 (11)–3.0017 (11) ave: 2.986 (1) 88.77 (3)–91.43 (3) ave: 90.00 167.81 (16)–171.0 (2) ave: 169.3 (2) 0.506 (4)–0.513 (3) ave: 0.509 (4)
4-Clpz (ELUPUY) P4/mnc C4,C2,4⊥C2,S4,σh,i 2.166 (3)–2.1842 (13) ave: 2.177 (3) 2.028 (3)–2.045 (3) ave: 2.034 (3) 2.9799 (11)–3.0006 (8) ave: 2.994 (1) 90.00 169.60 (14), 169.98 (15) ave: 169.7 (2) 0.506 (4), 0.519 (5) ave: 0.510 (5)
4-Brpz (ELUQAF) Pbcn C2 2.137 (8)–2.218 (9) ave: 2.165 (9) 1.987 (11)–2.043 (11) ave: 2.022 (11) 2.958 (3)–2.989 (3) ave: 2.977 (3) 88.85 (7)–91.27 (7) ave: 90.00 167.5 (4)–171.6 (4) ave: 169.4 (4) 0.485 (7)–0.527 (9) ave: 0.505 (9)
4-Ipz (ELUQEJ) P21/c i 2.104 (15)–2.234 (13) ave: 2.169 (15) 1.961 (19)–2.050 (19) ave: 2.017 (19) 2.953 (4)–3.005 (4) ave: 2.986 (4) 88.02 (10)–92.29 (11) ave: 90.00 165.6 (6)–171.2 (7) ave: 168.7 (7) 0.452 (12)–0.543 (18) ave: 0.493 (14)
TPP(pz)4 (BALNAG) Pm[\overline{3}]m 3C4,4C3,6C2,4S6,3S4,3σh,6σd,i 2.20 (3) 2.07 (2) 2.798 (13) 90.00 174.1 (19) 0.97 (7)
(4-C≡Cpz)2 (HAFTOZ) Fm[\overline{3}]m 3C4,4C3,6C2,4S6,3S4,3σh,6σd,i 2.239 (12) 2.074 (3) 2.825 (6) 90.00 173.8 (6) 1.01 (3)
(4-C6H4pz)2 (OKERAY) Fm[\overline{3}]m 3C4,4C3,6C2,4S6,3S4,3σh,6σd,i 2.155 (11) 2.093 (5) 2.921 (8) 90.00 174.8 (9) 0.62 (4)
PMDI(pz)2 (OKEREC) Fm[\overline{3}]m 3C4,4C3,6C2,4S6,3S4,3σh,6σd,i 2.082 (10) 2.006 (6) 2.885 (11) 90.00 169.6 (11) 0.41 (4)
3(5)-Ph-4-CNpz (VITHEP) C2/c C2 2.0723 (13)–2.224 (3) ave: 2.137 (3) 1.975 (5)–2.084 (5) ave: 2.025 (5) 2.8112 (10)–2.9878 (12) ave: 2.926 (1) 87.45 (3)–92.22 (3) ave: 90.00 168.82 (15)–170.70 (18) ave: 169.8 (2) 0.494 (5)–0.553 (4) ave: 0.531 (5)
[Figure 1]
Figure 1
Displacement ellipsoid plot (50% probability) of the crystal structure of [Ni8(μ4-OH)6(μ-pz)12]2− (1). Only atoms within the asymmetric unit are labeled; counter-ion disorder and H atoms are omitted for clarity.

In 2 (ortho­rhom­bic, Pmna), the anionic cluster is located on an inversion center around a C2 axis and a σh mirror plane (Fig. 2[link]). The two Bu4N+ cations exhibit twofold rotational symmetry and are disordered across a mirror plane (Fig. 3[link]). Although not perfectly cubic, the Ni8 core displays similar Ni⋯Ni distances of 2.984 (1)–2.999 (1) Å [average: 2.993 (1) Å, slightly larger than with the parent pyrazole] and Ni—Ni—Ni angles very close to 90° [ranging from 89.92 (3) to 90.08 (3)°] (Table 1[link]). The fold and twist angles between pyrazolate rings on opposite sides of the [Ni(4-Mepz)]4 faces range from 78.3 (4) to 90.3 (3)° and from 0.0 (6) to 5.9 (6)°, respectively, instead of having ideal values of 90° and 0° as observed in the case of 1 with a perfectly cubic Ni8 core. Other structural features, such as the Ni—O and Ni—N bond lengths, O—Ni—N angles and distances between μ4-OH groups and Ni4 faces are similar to the ones observed for the parent pyrazolate (Table 1[link]). The structure also contains four disordered 1,2-di­chloro­ethane solvent mol­ecules (two with partial occupancy).

[Figure 2]
Figure 2
Displacement ellipsoid plot (50% probability) of the crystal structure of [Ni8(μ4-OH)6(μ-4-Mepz)12]2− (2). Only atoms within the asymmetric unit are labeled.
[Figure 3]
Figure 3
Displacement ellipsoid plot (50% probability) of the Bu4N+ counter-ions and 1,2-di­chloro­ethane solvent mol­ecules in 2. Only atoms within the asymmetric unit are labeled; disorder and H atoms are omitted for clarity.

The crystal structure of 3 (triclinic, P[\overline{1}]) contains two crystallographically independent Ni8 complexes, both located around inversion centers (Figs. 4[link] and 5[link]). Six and four of the twelve n-octyl chains of the two different units are disordered over two positions. The Bu4N+ cations are disordered around inversion centers, and one of them has additional disorder (Fig. 6[link]). The Ni8 cube has an even lower symmetry than in 1 and 2, with Ni⋯Ni distances of 2.975 (2)–3.005 (2) Å [average: 2.989 (2) Å] and Ni—Ni—Ni angles ranging between 89.23 (4) and 90.62 (4)° (Table 1[link]). Pyrazolate rings on opposite sides of [Ni(4-nOctpz)]4 faces are also less symmetrically arranged, with corresponding fold and twist angles ranging from 60.3 (15) to 105.9 (2)° and from 1.7 (3) to 11.9 (4)°, respectively. The Ni—O and Ni—N bond lengths, O—Ni—N angles and distances between μ4-OH groups and Ni4 faces are again similar to the ones observed in 1 and 2 (Table 1[link]).

[Figure 4]
Figure 4
Displacement ellipsoid plot (50% probability) of the crystal structure of one [Ni8(μ4-OH)6(μ-4-nOctpz)12]2− unit of 3. Only atoms within the asymmetric unit are labeled.
[Figure 5]
Figure 5
Displacement ellipsoid plot (50% probability) of the crystal structure of the other [Ni8(μ4-OH)6(μ-4-nOctpz)12]2− unit of 3. Only atoms within the asymmetric unit are labeled.
[Figure 6]
Figure 6
Displacement ellipsoid plot (50% probability) of the Bu4N+ counter-ions in 3. Disorder and H atoms are omitted for clarity.

3. Supra­molecular features

In 1, the Ni8 units are lined up in columns along the z axis with Ni8⋯Ni8 centroid–centroid distances of 12.4112 (4) Å (i.e., the z-axis length), alternating with the disordered Me4N+ ions (Fig. 7[link]). This packing pattern creates channels along the z axis, which are filled with the disordered Bu4N+ ions. In 2, the Ni8 units are also lined up parallel to the z axis with Ni8⋯Ni8 centroid–centroid distances of 14.5141 (9) Å (z axis), alternating with one of the two disordered Bu4N+ ions (Fig. 8[link]). The Ni8 units are similarly lined up parallel to the y axis with Ni8⋯Ni8 centroid–centroid distances of 14.5762 (9) Å (y axis), alternating with the other disordered Bu4N+ ion. The remaining inter­stitial spaces are filled with 1,2-di­chloro­ethane solvent mol­ecules. In 3, the two crystallographically unique Ni8 units are each lined up parallel to the x axis with Ni8⋯Ni8 centroid–centroid distances of 13.973 (8) Å (x axis), alternating with disordered Bu4N+ ions (Fig. 9[link]). The inter­stitial spaces are filled with the non-disordered Bu4N+ ions. In all three structures, the Ni8 units are sufficiently spaced out by the counter-ions (and solvent mol­ecules in the case of 2) to prevent any aromatic inter­actions.

[Figure 7]
Figure 7
Packing diagram of 1. Color scheme: green – Ni; red – O; blue – N; orange – C (pyrazolate ligand); black – C (counter-ions); white – H.
[Figure 8]
Figure 8
Packing diagram of 2. Color scheme: green – Ni; red – O; blue – N; orange – C (pyrazolate ligand); black – C (counter-ions); neon-green – Cl; white – H.
[Figure 9]
Figure 9
Packing diagram of 3 (disorder omitted). Color scheme: green – Ni; red – O; blue – N; orange – C (pyrazolate ligand); black – C (counter-ions); white – H.

4. Database survey

Two crystal structures containing the [Ni8(μ4-OH)6(μ-pz)12]2− unit have been published previously (Al Isawi et al., 2018[Al Isawi, W. A., Ahmed, B. M., Hartman, C. K., Seybold, A. N. & Mezei, G. (2018). Inorg. Chim. Acta, 475, 65-72.]; Xu et al., 2008[Xu, J.-Y., Qiao, X., Song, H.-B., Yan, S.-P., Liao, D.-Z., Gao, S., Journaux, Y. & Cano, J. (2008). Chem. Commun. pp. 6414-6416.]). Both have much lower symmetry (inversion center only, in P21/c and P[\overline{1}] lattices, respectively) than in 1 (I4/mmm), and have either two Bu4N+ or an [Ni(bma)(H2O)3]2+ [bma = bis­(2-benzimidazolylmeth­yl)amine] complex as counter-ions. The presence of one Me4N+ counter-ion in 1, which is extensively disordered to accommodate the various symmetry elements it is located on (one crystallographically unique methyl group in sixteen symmetry-equivalent positions), might account for achieving such high symmetry. Indeed, none of the other known discrete [Ni8(μ4-OH)6(μ-4-Rpz)12]2− (R = Me, nOct, Cl, Br, I) complexes display a perfectly cubic Ni8 core in their crystal lattice (Wang et al., 2016[Wang, Z., Jagličić, Z., Han, L.-L., Zhuang, G.-L., Luo, G.-G., Zeng, S.-Y., Tung, C.-H. & Sun, D. (2016). CrystEngComm, 18, 3462-3471.]), let alone a perfectly cubic [Ni8(μ4-OH)6(μ-4-Rpz)12]2− unit (Table 1[link]). Apparently, it is only in three-dimensional metal–organic frameworks, where the individual [Ni8(μ4-OH)6(μ-4-Rpz)12]2− units are fully inter­connected, that full cubic symmetry of the complex can be achieved (Lv et al., 2017[Lv, X.-L., Wang, K., Wang, B., Su, J., Zou, X., Xie, Y., Li, J.-R. & Zhou, H.-C. (2017). J. Am. Chem. Soc. 139, 211-217.]; Quartapelle Procopio et al., 2011[Quartapelle Procopio, E., Rojas, S., Padial, N. M., Galli, S., Masciocchi, N., Linares, F., Miguel, D., Oltra, J. E., Navarro, J. A. R. & Barea, E. (2011). Chem. Commun. 47, 11751-11753.]; Masciocchi et al., 2010[Masciocchi, N., Galli, S., Colombo, V., Maspero, A., Palmisano, G., Seyyedi, B., Lamberti, C. & Bordiga, S. (2010). J. Am. Chem. Soc. 132, 7902-7904.]). In these cubic lattices (Pm[\overline{3}]m or Fm[\overline{3}]m), all crystallographic symmetry elements are imposed onto the metal complex.

A related low-symmetry structure of [Ni8(μ4-OH)6(μ-3(5)-Ph-4-CNpz)8(μ-Cl)4]2− is also known (C2 axis only, considering the metal complex alone) (Kromer et al., 2023[Kromer, J. R., Oberley, A. J., Kadel, L. R., Vonarx, D., McNeil, J., Haskin, J., Steinert, R. M., Mitchell-Koch, K. R., Moore, C. E. & Eichhorn, D. M. (2023). Polyhedron, 243, 116546.]). The presence of a bulky phenyl substituent at the pyrazole 3(5)-position apparently prevents all Ni4 faces from accommodating four pyrazolate ligands. Therefore, one chloride replaces a pyrazolate ligand on the four faces collinear with the C2 axis, and two chlorides replace two pyrazolates on the two faces centered on the C2 axis.

5. Synthesis and crystallization

Compounds 1–3 were synthesized as their tetra-n-butyl­ammonium salts by self-assembly in tetra­hydro­furan at room temperature using Ni(NO3)2·6H2O, pyrazole ligand [4-RpzH; R = H (1), methyl (2) or n-octyl (3)] and Bu4NOH (55% in water) in an 8:12:18 molar ratio, according to the published procedure (Al Isawi et al., 2018[Al Isawi, W. A., Ahmed, B. M., Hartman, C. K., Seybold, A. N. & Mezei, G. (2018). Inorg. Chim. Acta, 475, 65-72.]). Single-crystals were grown by slow evaporation of a tetra­hydro­furan solution containing a small amount of Me4NOH (1), from toluene/1,2-di­chloro­ethane (2), or toluene/n-butanol (3).

6. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2[link].

Table 2
Experimental details

  (1) (2) (3)
Crystal data
Chemical formula (C16H36N)(C4H12N)[Ni8(C3H3N2)12(OH)6] (C16H36N)2[Ni8(C4H5N2)12(OH)6]·7.196C2H4Cl2 (C16H36N)2[Ni8(C11H19N2)12(OH)6]
Mr 1693.21 2739.84 3208.01
Crystal system, space group Tetragonal, I4/mmm Orthorhombic, Pmna Triclinic, P[\overline{1}]
Temperature (K) 150 150 150
a, b, c (Å) 16.6921 (4), 16.6921 (4), 12.4112 (4) 30.3900 (18), 14.5762 (9), 14.5141 (9) 13.973 (8), 20.765 (10), 31.873 (14)
α, β, γ (°) 90, 90, 90 90, 90, 90 99.896 (17), 94.798 (17), 99.10 (2)
V (Å3) 3458.09 (18) 6429.3 (7) 8938 (8)
Z 2 2 2
Radiation type Cu Kα Cu Kα Cu Kα
μ (mm−1) 2.86 4.44 1.33
Crystal size (mm) 0.25 × 0.23 × 0.19 0.36 × 0.33 × 0.26 0.22 × 0.08 × 0.03
 
Data collection
Diffractometer Bruker AXS D8 Quest with PhotonIII_C14 charge-integrating and photon counting pixel array detector Bruker AXS D8 Quest with PhotonIII_C14 charge-integrating and photon counting pixel array detector Bruker AXS D8 Quest with PhotonIII_C14 charge-integrating and photon counting pixel array detector
Absorption correction Multi-scan (SADABS; Krause et al., 2015[Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3-10.]) Multi-scan (SADABS; Krause et al., 2015[Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3-10.]) Multi-scan (TWINABS; Sheldrick, 2012[Sheldrick, G. M. (2012). TWINABS. University of Göttingen, Germany.])
Tmin, Tmax 0.597, 0.754 0.624, 0.754 0.594, 0.753
No. of measured, independent and observed [I > 2σ(I)] reflections 10921, 1094, 1052 73571, 7078, 6512 110848, 52094, 37936
Rint 0.052 0.045 0.071
(sin θ/λ)max (Å−1) 0.638 0.638 0.612
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.044, 0.113, 1.12 0.081, 0.254, 1.10 0.066, 0.185, 1.05
No. of reflections 1094 7078 52094
No. of parameters 109 517 2507
No. of restraints 4 271 5486
H-atom treatment H atoms treated by a mixture of independent and constrained refinement H atoms treated by a mixture of independent and constrained refinement H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.56, −0.40 1.14, −0.89 0.73, −0.52
Computer programs: APEX4 (Bruker, 2021[Bruker (2021). APEX4. Bruker AXS Inc., Madison, Wisconsin, USA.]), APEX3 and SAINT (Bruker, 2020[Bruker (2020). APEX3 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]), SHELXT (Sheldrick, 2015a[Sheldrick, G. M. (2015a). Acta Cryst. A71, 3-8.]), SHELXL2018/3 (Sheldrick, 2015b[Sheldrick, G. M. (2015b). Acta Cryst. C71, 3-8.]), ShelXle (Hübschle et al., 2011[Hübschle, C. B., Sheldrick, G. M. & Dittrich, B. (2011). J. Appl. Cryst. 44, 1281-1284.]), and CrystalMaker (Palmer, 2007[Palmer, D. (2007). CrystalMaker. CrystalMaker Software, Bicester, England.]).

1: A Bu4N+ cation is extensively disordered by symmetry. The nitro­gen atom is located at the inter­section of two mirror planes and twofold axes. The C atoms of the single unique butyl chain are located in general positions and are disordered over two alternative sets for each cation. Overlap of the butyl chain with its counterpart from a neighboring cation further reduces the occupancy by one quarter (the entire cation site is half-occupied). The C—C bonds of C6—C7 and C7—C8 were restrained to target values [1.53 (2) and 1.55 (2) Å]. An Me4N+ ion is disordered over four alternative orientations, with the single unique methyl group being located in sixteen symmetry-equivalent positions. Hydroxyl H-atom positions within the anion were refined and O—H distances were restrained to 0.84 (2) Å.

2: The two Bu4N+ cations exhibit twofold rotational symmetry and are disordered across a crystallographic mirror plane. Equivalent bonds in all cation moieties were restrained to be similar in length (SADI restraints). The two crystallographically independent half cations were also restrained to have similar geometries (SAME restraint). Uij components of ADPs for disordered atoms closer to each other than 2.0 Å were restrained to be similar. Some evidence for additional disorder is apparent for the cation of N13, but is not well enough resolved for unambiguous refinement.

Four 1,2-di­chloro­ethane mol­ecules are present in the asymmetric unit. All were refined to be disordered across twofold rotational axes. All disordered moieties were restrained to have similar geometries (SAME restraint) and one of the C—C bonds (C31—C32) was restrained to a target value of 1.55 (2) Å. Uij components of ADPs for disordered atoms closer to each other than 2.0 Å were restrained to be similar. Two sites were refined to be partially occupied (of Cl3/Cl4 and Cl5/Cl6). Subject to the above conditions the occupancy rates refined to two times 0.369 (6) and two times 0.430 (5), respectively.

3: The crystal under investigation was found to be a non-merohedric twin. The orientation matrices for the two components were identified using the program CELL_NOW (Sheldrick, 2008[Sheldrick, G. M. (2008). CELL_NOW. University of Göttingen, Germany.]), with the two components being related by a 180° rotation around the reciprocal b-axis. The two components were integrated using SAINT and corrected for absorption using TWINABS (Sheldrick, 2012[Sheldrick, G. M. (2012). TWINABS. University of Göttingen, Germany.]), resulting in the following statistics:

27457 data (13708 unique) involve domain 1 only, mean I/σ 8.9

27508 data (13715 unique) involve domain 2 only, mean I/σ 8.1

57229 data (24936 unique) involve 2 domains, mean I/σ 11.4

1 data (1 unique) involve 3 domains, mean I/σ 2.7

The exact twin matrix identified by the integration program was found to be:

–0.99999 0.00004 −0.00000

0.51610 1.00001 0.24406

–0.00001 −0.00019 −1.00002

The structure was solved using dual-space methods using all non-overlapping reflections of both components. The structure was refined using HKLF 5 format data, with all reflections of both components (including overlapping reflections), resulting in a BASF value of 0.4564 (7). The Rint value given is for all reflections and is based on agreement between observed single and composite intensities and those calculated from refined unique intensities and twin fractions (TWINABS).

Some of the alkyl chains were refined as twofold disordered. The geometries of all fully occupied and major moiety pyrazolate ligands were restrained to be similar to each other, and disordered major and minor moieties were restrained to have similar geometries. Uij components of ADPs for disordered atoms closer to each other than 2.0 Å were restrained to be similar. Subject to these conditions the occupancy ratio refined to 0.713 (8)/0.287 (8) (C5–C11 residue 3), 0.507 (8)/0.493 (8) (C5–C11 residue 4), 0.518 (9)/0.482 (9) (C5–C11 residue 5), 0.450 (13)/0.550 (13) (C6–C11 residue 7), and 0.524 (11)/0.476 (11) (C5–C11 residue 10). Two Bu4N+ cations are disordered around inversion centers (residues 14 and 15). One of them is additionally disordered (residue 15). The geometries of all partially occupied Bu4N+ cations were restrained to be similar to that of the single non-disordered cation (residue 13). All N—C bond lengths in all cations were restrained to be similar to each other. Uij components of ADPs for disordered atoms closer to each other than 2.0 Å were restrained to be similar. Subject to these conditions the occupancy ratio for the additionally split cation refined to two times 0.257 (5) and two times 0.243 (5). Hydroxyl H atom positions were refined and O—H distances were restrained to 0.84 (2) Å. All hydroxyl H—O—Ni angles were restrained (via the H⋯Ni distances) to be similar to each other.

Supporting information

CCDC references: 2309528; 2309527; 2309526

Crystal structure: contains datablocks 1, 2, 3, global. DOI: https://doi.org/10.1107/S2056989023010101/xi2028sup1.cif

Structure factors: contains datablock 1. DOI: https://doi.org/10.1107/S2056989023010101/xi20281sup2.hkl

Structure factors: contains datablock 3. DOI: https://doi.org/10.1107/S2056989023010101/xi20283sup4.hkl

Structure factors: contains datablock 2. DOI: https://doi.org/10.1107/S2056989023010101/xi20282sup6.hkl

Supporting information file. DOI: https://doi.org/10.1107/S2056989023010101/xi20283sup8.cml

checkCIF report


Computing details top

Tetrabutylazanium tetramethylazanium hexa-µ4-hydroxido-dodeca-µ2-pyrazolato-hexahedro-octanickel (1) top
Crystal data top
(C16H36N)(C4H12N)[Ni8(C3H3N2)12(OH)6]Dx = 1.626 Mg m−3
Mr = 1693.21Cu Kα radiation, λ = 1.54178 Å
Tetragonal, I4/mmmCell parameters from 8487 reflections
a = 16.6921 (4) Åθ = 6.9–79.5°
c = 12.4112 (4) ŵ = 2.86 mm−1
V = 3458.09 (18) Å3T = 150 K
Z = 2Block, blue
F(000) = 17600.25 × 0.23 × 0.19 mm
Data collection top
Bruker AXS D8 Quest
diffractometer with PhotonIII_C14 charge-integrating and photon counting pixel array detector		1094 independent reflections
Radiation source: I-mu-S microsource X-ray tube1052 reflections with I > 2σ(I)
Laterally graded multilayer (Goebel) mirror monochromatorRint = 0.052
Detector resolution: 7.4074 pixels mm-1θmax = 79.6°, θmin = 6.9°
ω and phi scansh = −21→21
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)		k = −19→15
Tmin = 0.597, Tmax = 0.754l = −15→15
10921 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.044H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.113 w = 1/[σ2(Fo2) + (0.0406P)2 + 14.3393P]
where P = (Fo2 + 2Fc2)/3
S = 1.12(Δ/σ)max < 0.001
1094 reflectionsΔρmax = 0.56 e Å−3
109 parametersΔρmin = −0.40 e Å−3
4 restraintsExtinction correction: SHELXL2018/3 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: dualExtinction coefficient: 0.00094 (14)
Special details top

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.

Refinement. A Bu4N+ cation is extensively disordered by symmetry. The nitrogen atom is located at the intersection of two mirror planes and two-fold axes. The C atoms of the single unique butyl chain are located in general positions and are disordered over two alternative sets for each cation. Overlap of the butyl chain with is counterpart from a neighboring cation further reduces the occupancy by one quarter (the entire cation site is half-occupied). The C–C bonds of C6–C7 and C7–C8 were restrained to target values (1.53 (2) and 1.55 (2) Å). A Me4N+ ion is disordered over four alternative orientations, with the single unique methyl group being located in sixteen symmetry-equivalent positions. Hydroxyl H atom positions within the anion were refined and O–H distances were restrained to 0.84 (2) Å.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ni10.41066 (2)0.41066 (2)0.12052 (4)0.0213 (3)
O10.5000000.3798 (2)0.0000000.0209 (7)
H10.5000000.3298 (12)0.0000000.031*
O20.5000000.5000000.1620 (4)0.0181 (9)
H20.5000000.5000000.2297 (17)0.027*
N10.33287 (13)0.33287 (13)0.0541 (2)0.0353 (8)
N20.45968 (14)0.33272 (13)0.22698 (17)0.0299 (5)
C10.27880 (19)0.27880 (19)0.0875 (4)0.0668 (19)
H1A0.2669670.2669670.1606830.080*
C20.2431 (3)0.2431 (3)0.0000000.094 (4)
H2A0.2028530.2028530.0000000.113*
C30.4349 (2)0.2795 (2)0.3003 (3)0.0540 (9)
H30.3805750.2678300.3166410.065*
C40.5000000.2442 (4)0.3482 (5)0.079 (2)
H40.5000010.2042150.4026470.095*
N30.5000000.0000000.2500000.031 (3)0.5
C50.4783 (6)0.0721 (7)0.1826 (9)0.036 (3)0.25
H5A0.4688590.1179550.2315420.043*0.25
H5B0.4272890.0607350.1449930.043*0.25
C60.5403 (9)0.0970 (8)0.0990 (12)0.049 (3)0.25
H6A0.5528500.0507960.0519820.058*0.25
H6B0.5902250.1134600.1358510.058*0.25
C70.509 (2)0.1665 (8)0.0300 (11)0.051 (6)0.25
H7A0.5545580.188280−0.0125330.062*0.25
H7B0.4903040.2096240.0784330.062*0.25
C80.4406 (15)0.1440 (12)−0.0483 (16)0.092 (7)0.25
H8A0.4284980.189868−0.0948700.137*0.25
H8B0.3927630.129637−0.0068110.137*0.25
H8C0.4570690.098365−0.0927010.137*0.25
N40.5000000.5000000.5000000.087 (5)
C90.4686 (14)0.5660 (12)0.4394 (18)0.127 (13)0.25
H9A0.4829640.6163550.4749580.191*0.25
H9B0.4101490.5614580.4351490.191*0.25
H9C0.4912230.5651600.3665040.191*0.25
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0237 (3)0.0237 (3)0.0164 (4)−0.0053 (2)0.00026 (15)0.00026 (15)
O10.0300 (18)0.0152 (15)0.0174 (15)0.0000.0000.000
O20.0188 (13)0.0188 (13)0.017 (2)0.0000.0000.000
N10.0427 (12)0.0427 (12)0.0204 (16)−0.0218 (16)−0.0004 (9)−0.0004 (9)
N20.0372 (12)0.0268 (11)0.0257 (11)−0.0035 (9)0.0009 (9)0.0067 (9)
C10.087 (3)0.087 (3)0.026 (2)−0.068 (4)0.0009 (13)0.0009 (13)
C20.126 (7)0.126 (7)0.030 (3)−0.107 (7)0.0000.000
C30.054 (2)0.057 (2)0.0513 (19)−0.0084 (17)0.0072 (17)0.0307 (17)
C40.076 (4)0.085 (5)0.076 (4)0.0000.0000.059 (4)
N30.032 (4)0.032 (4)0.029 (6)0.0000.0000.000
C50.042 (8)0.035 (5)0.031 (5)−0.001 (4)−0.005 (4)0.001 (4)
C60.056 (8)0.034 (7)0.055 (8)−0.007 (6)−0.003 (7)0.006 (6)
C70.076 (18)0.034 (5)0.044 (7)0.000 (11)0.018 (15)0.011 (4)
C80.14 (2)0.054 (12)0.080 (13)−0.004 (13)−0.021 (15)0.031 (11)
N40.090 (8)0.090 (8)0.081 (12)0.0000.0000.000
C90.13 (3)0.080 (14)0.18 (2)−0.004 (14)−0.005 (16)0.050 (16)
Geometric parameters (Å, º) top
Ni1—N12.013 (3)C3—H30.9500
Ni1—N22.027 (2)C4—H40.9500
Ni1—N2i2.027 (2)N3—C51.509 (11)
Ni1—O22.1710 (12)C5—C61.523 (18)
Ni1—O1ii2.1742 (9)C5—H5A0.9900
Ni1—O12.1742 (9)C5—H5B0.9900
Ni1—Ni1iii2.9826 (8)C6—C71.531 (15)
Ni1—Ni1iv2.9826 (8)C6—H6A0.9900
Ni1—Ni1v2.9916 (11)C6—H6B0.9900
O1—H10.83 (2)C7—C81.55 (2)
O2—H20.84 (2)C7—H7A0.9900
N1—C11.342 (5)C7—H7B0.9900
N1—N1v1.343 (6)C8—H8A0.9800
N2—C31.337 (4)C8—H8B0.9800
N2—N2vi1.346 (5)C8—H8C0.9800
C1—C21.375 (6)N4—C91.433 (19)
C1—H1A0.9500C9—H9A0.9800
C2—H2A0.9500C9—H9B0.9800
C3—C41.371 (5)C9—H9C0.9800
N1—Ni1—N296.51 (9)Ni1viii—O2—H2103.72 (12)
N1—Ni1—N2i96.51 (9)Ni1iv—O2—H2103.72 (12)
N2—Ni1—N2i95.35 (13)Ni1iii—O2—H2103.72 (12)
N1—Ni1—O2169.54 (15)Ni1—O2—H2103.72 (12)
N2—Ni1—O290.51 (10)C1—N1—N1v108.0 (2)
N2i—Ni1—O290.51 (10)C1—N1—Ni1137.8 (3)
N1—Ni1—O1ii90.44 (9)N1v—N1—Ni1114.18 (9)
N2—Ni1—O1ii169.90 (11)C3—N2—N2vi108.0 (2)
N2i—Ni1—O1ii91.11 (8)C3—N2—Ni1138.2 (2)
O2—Ni1—O1ii81.65 (11)N2vi—N2—Ni1113.81 (6)
N1—Ni1—O190.44 (9)N1—C1—C2109.8 (4)
N2—Ni1—O191.11 (8)N1—C1—H1A125.1
N2i—Ni1—O1169.90 (11)C2—C1—H1A125.1
O2—Ni1—O181.65 (11)C1v—C2—C1104.4 (6)
O1ii—Ni1—O181.48 (13)C1v—C2—H2A127.8
N1—Ni1—Ni1iii130.17 (3)C1—C2—H2A127.8
N2—Ni1—Ni1iii66.19 (6)N2—C3—C4109.6 (3)
N2i—Ni1—Ni1iii129.93 (6)N2—C3—H3125.2
O2—Ni1—Ni1iii46.61 (3)C4—C3—H3125.2
O1ii—Ni1—Ni1iii103.71 (9)C3vi—C4—C3104.8 (5)
O1—Ni1—Ni1iii46.69 (2)C3vi—C4—H4127.6
N1—Ni1—Ni1iv130.17 (3)C3—C4—H4127.6
N2—Ni1—Ni1iv129.93 (6)N3—C5—C6115.7 (9)
N2i—Ni1—Ni1iv66.19 (6)N3—C5—H5A108.4
O2—Ni1—Ni1iv46.61 (3)C6—C5—H5A108.4
O1ii—Ni1—Ni1iv46.69 (2)N3—C5—H5B108.4
O1—Ni1—Ni1iv103.71 (9)C6—C5—H5B108.4
Ni1iii—Ni1—Ni1iv90.0H5A—C5—H5B107.4
N1—Ni1—Ni1v65.82 (9)C5—C6—C7111.1 (15)
N2—Ni1—Ni1v130.68 (6)C5—C6—H6A109.4
N2i—Ni1—Ni1v130.69 (6)C7—C6—H6A109.4
O2—Ni1—Ni1v103.72 (12)C5—C6—H6B109.4
O1ii—Ni1—Ni1v46.53 (2)C7—C6—H6B109.4
O1—Ni1—Ni1v46.53 (2)H6A—C6—H6B108.0
Ni1iii—Ni1—Ni1v90.0C6—C7—C8114.6 (15)
Ni1iv—Ni1—Ni1v90.0C6—C7—H7A108.6
Ni1iii—O1—Ni1v152.57 (17)C8—C7—H7A108.6
Ni1iii—O1—Ni1vii86.94 (5)C6—C7—H7B108.6
Ni1v—O1—Ni1vii86.61 (5)C8—C7—H7B108.6
Ni1iii—O1—Ni186.61 (5)H7A—C7—H7B107.6
Ni1v—O1—Ni186.94 (5)C7—C8—H8A109.5
Ni1vii—O1—Ni1152.57 (17)C7—C8—H8B109.5
Ni1iii—O1—H1103.72 (9)H8A—C8—H8B109.5
Ni1v—O1—H1103.72 (8)C7—C8—H8C109.5
Ni1vii—O1—H1103.72 (9)H8A—C8—H8C109.5
Ni1—O1—H1103.71 (8)H8B—C8—H8C109.5
Ni1viii—O2—Ni1iv86.77 (5)N4—C9—H9A109.5
Ni1viii—O2—Ni1iii86.77 (5)N4—C9—H9B109.5
Ni1iv—O2—Ni1iii152.6 (2)H9A—C9—H9B109.5
Ni1viii—O2—Ni1152.6 (2)N4—C9—H9C109.5
Ni1iv—O2—Ni186.78 (5)H9A—C9—H9C109.5
Ni1iii—O2—Ni186.78 (5)H9B—C9—H9C109.5
N1v—N1—C1—C20.000 (1)Ni1—N2—C3—C4−179.9 (4)
Ni1—N1—C1—C2180.000 (1)N2—C3—C4—C3vi0.3 (8)
N1—C1—C2—C1v0.000 (1)N3—C5—C6—C7175.7 (11)
N2vi—N2—C3—C4−0.2 (5)C5—C6—C7—C8−70 (2)
Symmetry codes: (i) y, x, z; (ii) y, −x+1, −z; (iii) −y+1, x, z; (iv) y, −x+1, z; (v) x, y, −z; (vi) −x+1, y, z; (vii) −y+1, x, −z; (viii) −x+1, −y+1, z.
Bis(tetrabutylazanium) hexa-µ4-hydroxido-dodeca-µ2-(4-methylpyrazolato)-hexahedro-octanickel 1,2-dichloroethane 7.196-solvate (2) top
Crystal data top
(C16H36N)2[Ni8(C4H5N2)12(OH)6]·7.196C2H4Cl2Dx = 1.415 Mg m−3
Mr = 2739.84Cu Kα radiation, λ = 1.54178 Å
Orthorhombic, PmnaCell parameters from 9416 reflections
a = 30.3900 (18) Åθ = 3.0–79.2°
b = 14.5762 (9) ŵ = 4.44 mm−1
c = 14.5141 (9) ÅT = 150 K
V = 6429.3 (7) Å3Block, blue
Z = 20.36 × 0.33 × 0.26 mm
F(000) = 2860
Data collection top
Bruker AXS D8 Quest
diffractometer with PhotonIII_C14 charge-integrating and photon counting pixel array detector		7078 independent reflections
Radiation source: I-mu-S microsource X-ray tube6512 reflections with I > 2σ(I)
Laterally graded multilayer (Goebel) mirror monochromatorRint = 0.045
Detector resolution: 7.4074 pixels mm-1θmax = 79.7°, θmin = 5.2°
ω and phi scansh = −30→38
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)		k = −18→18
Tmin = 0.624, Tmax = 0.754l = −18→14
73571 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.081Hydrogen site location: mixed
wR(F2) = 0.254H atoms treated by a mixture of independent and constrained refinement
S = 1.10 w = 1/[σ2(Fo2) + (0.1127P)2 + 18.8031P]
where P = (Fo2 + 2Fc2)/3
7078 reflections(Δ/σ)max = 0.001
517 parametersΔρmax = 1.14 e Å−3
271 restraintsΔρmin = −0.89 e Å−3
Special details top

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.

Refinement. The two Bu4N+ cations exhibit twofold rotational symmetry and are disordered across a crystallographic mirror plane. Equivalent bonds in all cation moieties were restrained to be similar in length (SADI restraints). The two crystallographically independent half cations were also restrained to have similar geometries (SAME restraint). Uij components of ADPs for disordered atoms closer to each other than 2.0 Å were restrained to be similar. Some evidence for additional disorder is apparent for the cation of N13, but is not well enough resolved for unambiguous refinement.

Four 1,2-dichloroethane molecules are present in the asymmetric unit. All were refined to be disordered across twofold rotational axes. All disordered moieties were restrained to have similar geometries (SAME restraint) and one of the C–C bonds (C31–C32) was restrained to a target value of 1.55 (2) Å. Uij components of ADPs for disordered atoms closer to each other than 2.0 Å were restrained to be similar. Two sites were refined to be partially occupied (of Cl3/Cl4 and Cl5/Cl6). Subject to the above conditions the occupancy rates refined to two times 0.369 (6) and two times 0.430 (5), respectively.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ni10.54913 (2)0.60933 (5)0.90395 (5)0.0392 (2)
Ni20.54909 (2)0.59595 (5)1.10979 (5)0.0395 (2)
O10.5000000.6382 (3)1.0090 (3)0.0365 (8)
H1O0.5000000.694 (2)1.025 (5)0.055*
O20.56528 (13)0.5000001.0000000.0365 (8)
H2O0.5929 (7)0.5000001.0000000.055*
O30.5000000.4912 (3)1.1385 (3)0.0377 (8)
H3O0.5000000.481 (5)1.1961 (17)0.057*
N10.52200 (13)0.7036 (3)0.8182 (3)0.0490 (9)
N20.59131 (13)0.6965 (3)0.9663 (3)0.0535 (10)
N30.59201 (13)0.6892 (3)1.0584 (3)0.0500 (9)
N40.52186 (14)0.6789 (3)1.2059 (3)0.0515 (9)
N50.59369 (14)0.5578 (3)0.8134 (3)0.0517 (9)
N60.59282 (14)0.4667 (3)0.8058 (3)0.0539 (10)
C10.5358 (2)0.7678 (4)0.7590 (4)0.0609 (13)
H10.5657060.7808950.7454050.073*
C20.5000000.8126 (5)0.7202 (5)0.0587 (18)
C30.5000000.8891 (6)0.6506 (6)0.079 (3)
H3A0.5186680.8721450.5982260.118*0.5
H3B0.5114480.9451620.6791670.118*0.5
H3C0.4698840.8999000.6289930.118*0.5
C40.62233 (19)0.7576 (4)0.9404 (5)0.0657 (14)
H40.6286850.7746610.8786280.079*
C50.6437 (2)0.7921 (4)1.0187 (5)0.0703 (16)
C60.62351 (18)0.7461 (4)1.0898 (5)0.0652 (14)
H60.6308450.7535351.1529790.078*
C70.6816 (3)0.8593 (5)1.0213 (7)0.101 (3)
H7A0.6830080.8926500.9627000.151*
H7B0.7091880.8259211.0309750.151*
H7C0.6771250.9029561.0717800.151*
C80.5352 (2)0.7387 (4)1.2703 (4)0.0666 (15)
H80.5651450.7526061.2830570.080*
C90.5000000.7775 (5)1.3156 (5)0.064 (2)
C100.5000000.8480 (6)1.3918 (6)0.086 (3)
H10A0.4902170.9071871.3672690.129*0.5
H10B0.5298210.8541591.4167150.129*0.5
H10C0.4799620.8282691.4408550.129*0.5
C110.6266 (2)0.5890 (4)0.7610 (4)0.0692 (16)
H110.6345350.6517970.7549850.083*
C120.6477 (2)0.5164 (5)0.7165 (5)0.0735 (17)
C130.6252 (2)0.4411 (4)0.7477 (4)0.0703 (16)
H130.6315120.3795480.7307890.084*
C140.6864 (3)0.5184 (7)0.6512 (7)0.121 (4)
H14A0.7105610.4821640.6770860.181*
H14B0.6960280.5818840.6424150.181*
H14C0.6775580.4922850.5917700.181*
N130.4815 (5)0.0000001.0000000.100 (4)0.5
C150.4537 (5)−0.0397 (11)0.9222 (11)0.090 (3)0.5
H15A0.473817−0.0753320.8822950.109*0.5
H15B0.433185−0.0842410.9505530.109*0.5
C160.4280 (7)0.0177 (15)0.8628 (14)0.089 (4)0.5
H16A0.4486580.0553370.8259400.107*0.5
H16B0.4110120.0603620.9021000.107*0.5
C170.3975 (6)−0.0255 (11)0.7995 (13)0.094 (4)0.5
H17A0.377538−0.0658370.8350370.113*0.5
H17B0.414346−0.0647640.7564540.113*0.5
C180.3708 (8)0.0388 (14)0.7456 (16)0.125 (6)0.5
H18A0.3898070.0723150.7026480.188*0.5
H18B0.3563660.0822980.7872310.188*0.5
H18C0.3484960.0047340.7109540.188*0.5
C190.5107 (5)0.0733 (13)0.9596 (11)0.120 (5)0.5
H19A0.4920250.1271300.9453720.144*0.5
H19B0.5318090.0924161.0078100.144*0.5
C200.5356 (6)0.0507 (19)0.8774 (13)0.137 (5)0.5
H20A0.5189280.0010070.8465550.165*0.5
H20B0.5332220.1049830.8367200.165*0.5
C210.5809 (8)0.023 (3)0.8740 (17)0.135 (6)0.5
H21A0.583240−0.0413860.8943830.162*0.5
H21B0.5979190.0613080.9179070.162*0.5
C220.6008 (7)0.0319 (18)0.7816 (13)0.124 (6)0.5
H22A0.5799260.0100470.7350440.186*0.5
H22B0.627737−0.0049910.7787240.186*0.5
H22C0.6079660.0963640.7696270.186*0.5
N140.4764 (7)0.5000000.5000000.126 (5)0.5
C230.4479 (6)0.5758 (13)0.4587 (14)0.119 (4)0.5
H23A0.4666860.6108780.4155690.143*0.5
H23B0.4249300.5454480.4209880.143*0.5
C240.4258 (8)0.6419 (16)0.5169 (16)0.126 (5)0.5
H24A0.4481550.6837120.5431480.151*0.5
H24B0.4119540.6086000.5688780.151*0.5
C250.3920 (8)0.6972 (18)0.4715 (15)0.128 (6)0.5
H250.3877740.6962250.4066950.154*0.5
C260.3652 (9)0.7541 (18)0.5326 (17)0.151 (7)0.5
H26A0.3533770.8062380.4978870.226*0.5
H26B0.3833680.7766390.5835040.226*0.5
H26C0.3408330.7174540.5571930.226*0.5
C270.5046 (9)0.4566 (12)0.4254 (13)0.139 (5)0.5
H27A0.4848160.4342190.3762070.167*0.5
H27B0.5232350.5053320.3982390.167*0.5
C280.5333 (6)0.3812 (14)0.452 (2)0.153 (5)0.5
H28A0.5216610.3595870.5120910.184*0.5
H28B0.5269580.3315810.4074740.184*0.5
C290.5802 (8)0.3813 (16)0.463 (3)0.153 (6)0.5
H29A0.5875330.4187590.5173710.184*0.5
H29B0.5930390.4127360.4083330.184*0.5
C300.6023 (9)0.2919 (14)0.472 (2)0.145 (8)0.5
H30A0.6182220.2775030.4155580.217*0.5
H30B0.5801980.2442950.4841610.217*0.5
H30C0.6229930.2944640.5240360.217*0.5
Cl10.7285 (4)0.6122 (8)1.0070 (9)0.138 (4)0.5
Cl20.7325 (2)0.3853 (3)0.9903 (3)0.0567 (10)0.5
C310.6877 (5)0.5509 (15)0.9703 (18)0.106 (5)0.5
H31A0.6606270.5799960.9946740.127*0.5
H31B0.6868380.5587380.9026050.127*0.5
C320.6835 (5)0.4558 (14)0.9872 (16)0.096 (5)0.5
H32A0.6637780.4302470.9393070.115*0.5
H32B0.6682180.4483651.0470570.115*0.5
Cl30.4068 (3)0.9999 (18)0.4979 (15)0.141 (3)0.369 (6)
Cl40.2736 (2)0.9972 (15)0.5343 (9)0.168 (6)0.369 (6)
C330.3578 (7)0.962 (2)0.499 (3)0.174 (8)0.369 (6)
H33A0.3575130.9052750.4615750.209*0.369 (6)
H33B0.3509600.9443580.5629130.209*0.369 (6)
C340.3224 (8)1.018 (3)0.467 (3)0.178 (8)0.369 (6)
H34A0.3163591.0040160.4014550.214*0.369 (6)
H34B0.3307231.0834000.4716960.214*0.369 (6)
Cl50.3010 (7)0.8437 (14)0.7485 (15)0.220 (9)0.430 (5)
Cl60.1916 (5)0.8177 (11)0.7806 (12)0.191 (7)0.430 (5)
C350.2663 (9)0.789 (2)0.6864 (19)0.189 (8)0.430 (5)
H35A0.2531100.8340590.6430040.226*0.430 (5)
H35B0.2829080.7444300.6490160.226*0.430 (5)
C360.2312 (8)0.7416 (16)0.730 (2)0.177 (8)0.430 (5)
H36A0.2434270.7015780.7792100.213*0.430 (5)
H36B0.2162990.7019410.6847160.213*0.430 (5)
Cl70.2016 (4)0.2257 (11)0.8159 (9)0.131 (4)0.5
Cl80.3112 (5)0.2379 (11)0.6531 (10)0.148 (4)0.5
C370.2346 (6)0.2772 (15)0.7457 (19)0.144 (6)0.5
H37A0.2181650.3046170.6935550.172*0.5
H37B0.2512150.3261800.7776190.172*0.5
C380.2643 (8)0.2042 (17)0.7133 (19)0.158 (6)0.5
H38A0.2471850.1624230.6732140.190*0.5
H38B0.2738920.1682320.7675630.190*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0413 (4)0.0365 (4)0.0398 (4)−0.0013 (3)0.0037 (3)0.0032 (3)
Ni20.0425 (4)0.0364 (4)0.0396 (4)−0.0022 (3)−0.0036 (3)−0.0042 (3)
O10.039 (2)0.0316 (19)0.039 (2)0.0000.000−0.0004 (15)
O20.0345 (19)0.0354 (19)0.040 (2)0.0000.0000.0006 (15)
O30.046 (2)0.038 (2)0.0300 (18)0.0000.000−0.0005 (15)
N10.057 (2)0.045 (2)0.045 (2)−0.0017 (17)0.0026 (16)0.0108 (16)
N20.046 (2)0.046 (2)0.069 (3)−0.0084 (17)0.0004 (19)0.0035 (19)
N30.048 (2)0.042 (2)0.060 (2)−0.0068 (16)−0.0039 (18)−0.0075 (17)
N40.061 (2)0.045 (2)0.048 (2)−0.0003 (17)−0.0066 (17)−0.0133 (17)
N50.055 (2)0.052 (2)0.049 (2)0.0013 (18)0.0140 (17)0.0082 (18)
N60.051 (2)0.056 (2)0.055 (2)0.0022 (18)0.0143 (18)−0.0051 (19)
C10.071 (3)0.056 (3)0.056 (3)−0.006 (2)0.005 (2)0.019 (2)
C20.087 (5)0.046 (4)0.043 (3)0.0000.0000.004 (3)
C30.130 (8)0.056 (5)0.051 (4)0.0000.0000.012 (4)
C40.061 (3)0.055 (3)0.081 (4)−0.016 (2)0.005 (3)0.012 (3)
C50.059 (3)0.049 (3)0.102 (5)−0.015 (3)−0.006 (3)−0.001 (3)
C60.058 (3)0.054 (3)0.084 (4)−0.014 (2)−0.009 (3)−0.015 (3)
C70.077 (5)0.066 (4)0.158 (8)−0.032 (4)−0.014 (5)0.013 (5)
C80.080 (4)0.059 (3)0.061 (3)−0.003 (3)−0.012 (3)−0.027 (3)
C90.096 (6)0.045 (4)0.050 (4)0.0000.000−0.008 (3)
C100.146 (10)0.060 (5)0.052 (5)0.0000.000−0.019 (4)
C110.066 (3)0.067 (3)0.074 (4)−0.001 (3)0.028 (3)0.016 (3)
C120.069 (4)0.081 (4)0.071 (4)0.005 (3)0.029 (3)0.004 (3)
C130.073 (4)0.067 (3)0.071 (3)0.005 (3)0.030 (3)−0.007 (3)
C140.102 (6)0.135 (8)0.125 (7)0.010 (5)0.073 (6)0.022 (6)
N130.080 (7)0.122 (9)0.097 (8)0.0000.000−0.033 (7)
C150.079 (6)0.097 (7)0.095 (7)0.005 (6)−0.006 (5)−0.033 (6)
C160.089 (8)0.082 (7)0.097 (8)0.002 (6)−0.019 (7)−0.031 (6)
C170.104 (9)0.079 (7)0.099 (9)0.003 (7)−0.018 (8)−0.031 (7)
C180.137 (14)0.107 (12)0.133 (14)0.004 (11)−0.027 (12)−0.017 (11)
C190.092 (9)0.164 (10)0.105 (8)−0.006 (7)0.004 (6)−0.028 (8)
C200.112 (9)0.187 (11)0.112 (9)−0.017 (9)0.009 (8)−0.026 (9)
C210.111 (11)0.188 (13)0.107 (10)−0.016 (10)0.023 (9)−0.027 (10)
C220.107 (12)0.177 (16)0.088 (11)−0.046 (13)0.033 (10)−0.019 (13)
N140.122 (10)0.104 (9)0.153 (11)0.0000.0000.036 (8)
C230.127 (10)0.104 (9)0.125 (10)0.015 (7)0.012 (7)0.044 (8)
C240.146 (11)0.114 (10)0.117 (10)0.028 (8)0.008 (8)0.048 (8)
C250.157 (12)0.118 (11)0.109 (10)0.033 (10)0.007 (10)0.043 (9)
C260.180 (17)0.135 (15)0.138 (15)0.044 (14)0.005 (14)0.005 (13)
C270.129 (10)0.106 (8)0.184 (11)0.006 (8)0.013 (9)0.035 (8)
C280.138 (10)0.111 (9)0.209 (13)0.017 (9)0.029 (10)0.030 (9)
C290.139 (11)0.105 (10)0.216 (14)0.030 (10)0.046 (12)0.039 (11)
C300.144 (15)0.074 (10)0.216 (19)0.033 (11)0.063 (15)0.021 (14)
Cl10.063 (4)0.123 (7)0.230 (10)−0.008 (4)0.002 (4)−0.014 (6)
Cl20.040 (2)0.051 (2)0.079 (2)0.0002 (15)−0.0026 (15)−0.0017 (17)
C310.058 (6)0.091 (7)0.169 (14)0.011 (8)−0.018 (8)−0.003 (10)
C320.051 (6)0.075 (6)0.162 (13)0.007 (6)−0.026 (7)−0.001 (10)
Cl30.166 (7)0.133 (5)0.123 (5)0.028 (11)0.057 (9)0.001 (4)
Cl40.082 (4)0.158 (7)0.263 (19)0.004 (5)0.008 (6)0.004 (14)
C330.159 (14)0.154 (14)0.208 (16)0.022 (12)0.017 (14)0.020 (14)
C340.150 (14)0.162 (14)0.223 (17)0.013 (12)0.010 (13)0.026 (15)
Cl50.223 (15)0.230 (15)0.205 (13)−0.046 (11)−0.042 (11)0.016 (10)
Cl60.150 (7)0.205 (12)0.217 (13)−0.052 (8)−0.034 (8)−0.106 (10)
C350.166 (14)0.205 (16)0.196 (16)−0.040 (13)−0.033 (13)−0.059 (13)
C360.147 (13)0.200 (16)0.185 (15)−0.034 (12)−0.024 (13)−0.076 (13)
Cl70.100 (5)0.166 (9)0.128 (7)−0.008 (5)−0.007 (4)0.052 (6)
Cl80.157 (10)0.128 (5)0.158 (10)−0.024 (6)−0.034 (6)−0.031 (6)
C370.139 (13)0.146 (12)0.146 (12)−0.025 (9)−0.009 (12)0.015 (11)
C380.150 (13)0.162 (12)0.163 (13)−0.033 (10)−0.009 (11)−0.002 (11)
Geometric parameters (Å, º) top
Ni1—N22.019 (4)C17—C181.464 (19)
Ni1—N12.028 (4)C17—H17A0.9900
Ni1—N52.031 (4)C17—H17B0.9900
Ni1—O22.1735 (12)C18—H18A0.9800
Ni1—O12.175 (3)C18—H18B0.9800
Ni1—O3i2.181 (3)C18—H18C0.9800
Ni1—Ni1ii2.9859 (14)C19—C201.451 (15)
Ni1—Ni22.9939 (10)C19—H19A0.9900
Ni1—Ni2iii2.9988 (10)C19—H19B0.9900
Ni2—N42.023 (4)C20—C211.436 (17)
Ni2—N6iii2.025 (4)C20—H20A0.9900
Ni2—N32.027 (4)C20—H20B0.9900
Ni2—O32.175 (3)C21—C221.48 (2)
Ni2—O22.1766 (12)C21—H21A0.9900
Ni2—O12.178 (3)C21—H21B0.9900
Ni2—Ni2ii2.9835 (14)C22—H22A0.9800
O1—H1O0.85 (2)C22—H22B0.9800
O2—H2O0.84 (2)C22—H22C0.9800
O3—H3O0.85 (2)N14—C271.519 (13)
N1—N1ii1.337 (8)N14—C231.527 (13)
N1—C11.339 (6)C23—C241.447 (17)
N2—N31.341 (6)C23—H23A0.9900
N2—C41.350 (6)C23—H23B0.9900
N3—C61.346 (6)C24—C251.462 (17)
N4—N4ii1.329 (8)C24—H24A0.9900
N4—C81.341 (6)C24—H24B0.9900
N5—N61.333 (6)C25—C261.46 (2)
N5—C111.336 (6)C25—H250.9500
N6—C131.349 (6)C26—H26A0.9800
C1—C21.387 (7)C26—H26B0.9800
C1—H10.9500C26—H26C0.9800
C2—C31.506 (10)C27—C281.454 (16)
C3—H3A0.9800C27—H27A0.9900
C3—H3B0.9800C27—H27B0.9900
C3—H3C0.9800C28—C291.436 (17)
C3—H3Aii0.98 (8)C28—H28A0.9900
C3—H3Bii0.98 (6)C28—H28B0.9900
C3—H3Cii0.98 (2)C29—C301.472 (19)
C4—C51.402 (9)C29—H29A0.9900
C4—H40.9500C29—H29B0.9900
C5—C61.375 (9)C30—H30A0.9800
C5—C71.512 (8)C30—H30B0.9800
C6—H60.9500C30—H30C0.9800
C7—H7A0.9800Cl1—C311.619 (18)
C7—H7B0.9800Cl2—C321.811 (15)
C7—H7C0.9800C31—C321.414 (13)
C8—C91.377 (8)C31—H31A0.9900
C8—H80.9500C31—H31B0.9900
C9—C101.509 (10)C32—H32A0.9900
C10—H10A0.9800C32—H32B0.9900
C10—H10B0.9800Cl3—C331.59 (2)
C10—H10C0.9800Cl4—C341.801 (19)
C10—H10Aii0.98 (6)C33—C341.42 (2)
C10—H10Bii0.98 (4)C33—H33A0.9900
C10—H10Cii0.98 (10)C33—H33B0.9900
C11—C121.397 (9)C34—H34A0.9900
C11—H110.9500C34—H34B0.9900
C12—C131.370 (9)Cl5—C351.60 (2)
C12—C141.508 (9)Cl6—C361.791 (19)
C13—H130.9500C35—C361.43 (2)
C14—H14A0.9800C35—H35A0.9900
C14—H14B0.9800C35—H35B0.9900
C14—H14C0.9800C36—H36A0.9900
N13—N13iv1.12 (3)C36—H36B0.9900
N13—C191.507 (13)Cl7—C371.615 (19)
N13—C151.524 (12)Cl8—C381.741 (17)
C15—C161.432 (16)C37—C381.474 (19)
C15—H15A0.9900C37—H37A0.9900
C15—H15B0.9900C37—H37B0.9900
C16—C171.450 (16)C38—H38A0.9900
C16—H16A0.9900C38—H38B0.9900
C16—H16B0.9900
N2—Ni1—N196.13 (17)H10A—C10—H10Aii35.3
N2—Ni1—N595.70 (18)H10B—C10—H10Aii76.8
N1—Ni1—N597.14 (16)H10C—C10—H10Aii135.3
N2—Ni1—O291.76 (14)C9—C10—H10Bii109.5 (8)
N1—Ni1—O2169.03 (16)H10A—C10—H10Bii76.8
N5—Ni1—O289.63 (14)H10B—C10—H10Bii135.3
N2—Ni1—O189.99 (15)H10C—C10—H10Bii35.3
N1—Ni1—O191.17 (15)H10Aii—C10—H10Bii109.5
N5—Ni1—O1169.36 (16)C9—C10—H10Cii109 (2)
O2—Ni1—O181.20 (13)H10A—C10—H10Cii135.3
N2—Ni1—O3i169.78 (17)H10B—C10—H10Cii35.3
N1—Ni1—O3i90.20 (15)H10C—C10—H10Cii76.8
N5—Ni1—O3i91.45 (15)H10Aii—C10—H10Cii109.5
O2—Ni1—O3i80.97 (13)H10Bii—C10—H10Cii109.5
O1—Ni1—O3i81.84 (12)N5—C11—C12110.4 (5)
N2—Ni1—Ni1ii129.41 (12)N5—C11—H11124.8
N1—Ni1—Ni1ii66.02 (11)C12—C11—H11124.8
N5—Ni1—Ni1ii131.82 (13)C13—C12—C11102.9 (5)
O2—Ni1—Ni1ii103.06 (11)C13—C12—C14127.7 (7)
O1—Ni1—Ni1ii46.66 (7)C11—C12—C14129.3 (7)
O3i—Ni1—Ni1ii46.80 (7)N6—C13—C12110.5 (5)
N2—Ni1—Ni266.05 (13)N6—C13—H13124.8
N1—Ni1—Ni2131.00 (12)C12—C13—H13124.8
N5—Ni1—Ni2128.46 (12)C12—C14—H14A109.5
O2—Ni1—Ni246.55 (3)C12—C14—H14B109.5
O1—Ni1—Ni246.58 (8)H14A—C14—H14B109.5
O3i—Ni1—Ni2103.75 (11)C12—C14—H14C109.5
Ni1ii—Ni1—Ni289.976 (18)H14A—C14—H14C109.5
N2—Ni1—Ni2iii131.15 (13)H14B—C14—H14C109.5
N1—Ni1—Ni2iii129.39 (12)N13iv—N13—C1954.0 (9)
N5—Ni1—Ni2iii65.70 (12)N13iv—N13—C15123.7 (8)
O2—Ni1—Ni2iii46.46 (3)C19—N13—C15107.9 (9)
O1—Ni1—Ni2iii103.83 (11)C16—C15—N13121.8 (13)
O3i—Ni1—Ni2iii46.40 (8)C16—C15—H15A106.9
Ni1ii—Ni1—Ni2iii89.975 (18)N13—C15—H15A106.9
Ni2—Ni1—Ni2iii90.08 (3)C16—C15—H15B106.9
N4—Ni2—N6iii96.94 (17)N13—C15—H15B106.9
N4—Ni2—N396.66 (17)H15A—C15—H15B106.7
N6iii—Ni2—N395.90 (18)C15—C16—C17118.5 (16)
N4—Ni2—O390.40 (15)C15—C16—H16A107.7
N6iii—Ni2—O391.01 (15)C17—C16—H16A107.7
N3—Ni2—O3169.43 (16)C15—C16—H16B107.7
N4—Ni2—O2168.93 (16)C17—C16—H16B107.7
N6iii—Ni2—O290.27 (14)H16A—C16—H16B107.1
N3—Ni2—O290.92 (14)C16—C17—C18114.5 (16)
O3—Ni2—O281.04 (13)C16—C17—H17A108.6
N4—Ni2—O190.80 (15)C18—C17—H17A108.6
N6iii—Ni2—O1169.48 (17)C16—C17—H17B108.6
N3—Ni2—O190.24 (14)C18—C17—H17B108.6
O3—Ni2—O181.79 (12)H17A—C17—H17B107.6
O2—Ni2—O181.08 (13)C17—C18—H18A109.5
N4—Ni2—Ni2ii65.86 (11)C17—C18—H18B109.5
N6iii—Ni2—Ni2ii131.01 (13)H18A—C18—H18B109.5
N3—Ni2—Ni2ii130.07 (12)C17—C18—H18C109.5
O3—Ni2—Ni2ii46.69 (7)H18A—C18—H18C109.5
O2—Ni2—Ni2ii103.07 (11)H18B—C18—H18C109.5
O1—Ni2—Ni2ii46.76 (7)C20—C19—N13117.8 (16)
N4—Ni2—Ni1130.48 (12)C20—C19—H19A107.9
N6iii—Ni2—Ni1129.25 (13)N13—C19—H19A107.9
N3—Ni2—Ni165.71 (12)C20—C19—H19B107.9
O3—Ni2—Ni1103.72 (11)N13—C19—H19B107.9
O2—Ni2—Ni146.47 (3)H19A—C19—H19B107.2
O1—Ni2—Ni146.51 (8)C21—C20—C19126.3 (18)
Ni2ii—Ni2—Ni190.024 (18)C21—C20—H20A105.7
N4—Ni2—Ni1iii129.98 (13)C19—C20—H20A105.7
N6iii—Ni2—Ni1iii65.79 (12)C21—C20—H20B105.7
N3—Ni2—Ni1iii130.14 (12)C19—C20—H20B105.7
O3—Ni2—Ni1iii46.57 (8)H20A—C20—H20B106.2
O2—Ni2—Ni1iii46.38 (3)C20—C21—C22114 (2)
O1—Ni2—Ni1iii103.75 (11)C20—C21—H21A108.9
Ni2ii—Ni2—Ni1iii90.023 (18)C22—C21—H21A108.9
Ni1—Ni2—Ni1iii89.93 (3)C20—C21—H21B108.9
Ni1ii—O1—Ni186.68 (15)C22—C21—H21B108.9
Ni1ii—O1—Ni2152.4 (2)H21A—C21—H21B107.7
Ni1—O1—Ni286.91 (6)C21—C22—H22A109.5
Ni1ii—O1—Ni2ii86.91 (6)C21—C22—H22B109.5
Ni1—O1—Ni2ii152.4 (2)H22A—C22—H22B109.5
Ni2—O1—Ni2ii86.47 (15)C21—C22—H22C109.5
Ni1ii—O1—H1O112 (4)H22A—C22—H22C109.5
Ni1—O1—H1O112 (4)H22B—C22—H22C109.5
Ni2—O1—H1O95 (4)C27—N14—C23110.0 (10)
Ni2ii—O1—H1O95 (4)C24—C23—N14121.0 (15)
Ni1—O2—Ni1iii153.9 (2)C24—C23—H23A107.1
Ni1—O2—Ni2iii87.16 (5)N14—C23—H23A107.1
Ni1iii—O2—Ni2iii86.98 (5)C24—C23—H23B107.1
Ni1—O2—Ni286.98 (5)N14—C23—H23B107.1
Ni1iii—O2—Ni287.16 (5)H23A—C23—H23B106.8
Ni2iii—O2—Ni2153.9 (2)C23—C24—C25115.4 (19)
Ni1—O2—H2O103.06 (11)C23—C24—H24A108.4
Ni1iii—O2—H2O103.06 (11)C25—C24—H24A108.4
Ni2iii—O2—H2O103.07 (11)C23—C24—H24B108.4
Ni2—O2—H2O103.07 (11)C25—C24—H24B108.4
Ni2—O3—Ni2ii86.62 (15)H24A—C24—H24B107.5
Ni2—O3—Ni1i152.5 (2)C26—C25—C24115.6 (19)
Ni2ii—O3—Ni1i87.02 (5)C26—C25—H25122.2
Ni2—O3—Ni1iii87.02 (5)C24—C25—H25122.2
Ni2ii—O3—Ni1iii152.5 (2)C25—C26—H26A109.5
Ni1i—O3—Ni1iii86.41 (15)C25—C26—H26B109.5
Ni2—O3—H3O108 (4)H26A—C26—H26B109.5
Ni2ii—O3—H3O108 (4)C25—C26—H26C109.5
Ni1i—O3—H3O100 (4)H26A—C26—H26C109.5
Ni1iii—O3—H3O100 (4)H26B—C26—H26C109.5
N1ii—N1—C1108.2 (3)C28—C27—N14117.6 (17)
N1ii—N1—Ni1113.98 (11)C28—C27—H27A107.9
C1—N1—Ni1137.8 (4)N14—C27—H27A107.9
N3—N2—C4108.6 (4)C28—C27—H27B107.9
N3—N2—Ni1114.0 (3)N14—C27—H27B107.9
C4—N2—Ni1137.2 (4)H27A—C27—H27B107.2
N2—N3—C6107.5 (4)C29—C28—C27128 (2)
N2—N3—Ni2114.2 (3)C29—C28—H28A105.2
C6—N3—Ni2138.3 (4)C27—C28—H28A105.2
N4ii—N4—C8107.6 (3)C29—C28—H28B105.2
N4ii—N4—Ni2114.14 (11)C27—C28—H28B105.2
C8—N4—Ni2138.2 (4)H28A—C28—H28B105.9
N6—N5—C11107.9 (4)C28—C29—C30117 (2)
N6—N5—Ni1114.1 (3)C28—C29—H29A107.9
C11—N5—Ni1137.9 (4)C30—C29—H29A107.9
N5—N6—C13108.2 (4)C28—C29—H29B107.9
N5—N6—Ni2iii114.4 (3)C30—C29—H29B107.9
C13—N6—Ni2iii137.1 (4)H29A—C29—H29B107.2
N1—C1—C2110.1 (5)C29—C30—H30A109.5
N1—C1—H1124.9C29—C30—H30B109.5
C2—C1—H1124.9H30A—C30—H30B109.5
C1—C2—C1ii103.3 (6)C29—C30—H30C109.5
C1—C2—C3128.4 (3)H30A—C30—H30C109.5
C1ii—C2—C3128.4 (3)H30B—C30—H30C109.5
C2—C3—H3A109.5C32—C31—Cl1123.6 (15)
C2—C3—H3B109.5C32—C31—H31A106.4
H3A—C3—H3B109.5Cl1—C31—H31A106.4
C2—C3—H3C109.5C32—C31—H31B106.4
H3A—C3—H3C109.5Cl1—C31—H31B106.4
H3B—C3—H3C109.5H31A—C31—H31B106.5
C2—C3—H3Aii109.5 (17)C31—C32—Cl2119.1 (15)
H3A—C3—H3Aii70.8C31—C32—H32A107.5
H3B—C3—H3Aii138.1Cl2—C32—H32A107.5
H3C—C3—H3Aii41.6C31—C32—H32B107.5
C2—C3—H3Bii109.5 (13)Cl2—C32—H32B107.5
H3A—C3—H3Bii138.1H32A—C32—H32B107.0
H3B—C3—H3Bii41.6C34—C33—Cl3121 (2)
H3C—C3—H3Bii70.8C34—C33—H33A107.2
H3Aii—C3—H3Bii109.5Cl3—C33—H33A107.2
C2—C3—H3Cii109.5 (5)C34—C33—H33B107.2
H3A—C3—H3Cii41.6Cl3—C33—H33B107.2
H3B—C3—H3Cii70.7H33A—C33—H33B106.8
H3C—C3—H3Cii138.1C33—C34—Cl4110.6 (18)
H3Aii—C3—H3Cii109.5C33—C34—H34A109.5
H3Bii—C3—H3Cii109.5Cl4—C34—H34A109.5
N2—C4—C5109.5 (5)C33—C34—H34B109.5
N2—C4—H4125.2Cl4—C34—H34B109.5
C5—C4—H4125.2H34A—C34—H34B108.1
C6—C5—C4103.1 (5)C36—C35—Cl5119 (2)
C6—C5—C7129.6 (7)C36—C35—H35A107.6
C4—C5—C7127.2 (7)Cl5—C35—H35A107.6
N3—C6—C5111.3 (6)C36—C35—H35B107.6
N3—C6—H6124.3Cl5—C35—H35B107.6
C5—C6—H6124.3H35A—C35—H35B107.0
C5—C7—H7A109.5C35—C36—Cl6112.5 (19)
C5—C7—H7B109.5C35—C36—H36A109.1
H7A—C7—H7B109.5Cl6—C36—H36A109.1
C5—C7—H7C109.5C35—C36—H36B109.1
H7A—C7—H7C109.5Cl6—C36—H36B109.1
H7B—C7—H7C109.5H36A—C36—H36B107.8
N4—C8—C9111.4 (5)C38—C37—Cl7104.2 (14)
N4—C8—H8124.3C38—C37—H37A110.9
C9—C8—H8124.3Cl7—C37—H37A110.9
C8—C9—C8ii102.0 (7)C38—C37—H37B110.9
C8—C9—C10129.0 (3)Cl7—C37—H37B110.9
C8ii—C9—C10129.0 (3)H37A—C37—H37B108.9
C9—C10—H10A109.5C37—C38—Cl8117.3 (15)
C9—C10—H10B109.5C37—C38—H38A108.0
H10A—C10—H10B109.5Cl8—C38—H38A108.0
C9—C10—H10C109.5C37—C38—H38B108.0
H10A—C10—H10C109.5Cl8—C38—H38B108.0
H10B—C10—H10C109.5H38A—C38—H38B107.2
C9—C10—H10Aii109.5 (13)
C4—N2—N3—C60.1 (6)Ni1—N5—C11—C12175.9 (5)
Ni1—N2—N3—C6175.7 (3)N5—C11—C12—C13−0.9 (8)
C4—N2—N3—Ni2−177.6 (4)N5—C11—C12—C14−179.9 (8)
Ni1—N2—N3—Ni2−2.0 (4)N5—N6—C13—C120.0 (7)
C11—N5—N6—C13−0.5 (6)Ni2iii—N6—C13—C12−172.7 (5)
Ni1—N5—N6—C13−176.9 (4)C11—C12—C13—N60.5 (8)
C11—N5—N6—Ni2iii174.0 (4)C14—C12—C13—N6179.6 (8)
Ni1—N5—N6—Ni2iii−2.3 (4)N13iv—N13—C15—C16−110.9 (16)
N1ii—N1—C1—C21.2 (6)C19—N13—C15—C16−53 (2)
Ni1—N1—C1—C2−179.3 (4)N13—C15—C16—C17−171.0 (18)
N1—C1—C2—C1ii−1.8 (9)C15—C16—C17—C18176 (2)
N1—C1—C2—C3180.0 (7)N13iv—N13—C19—C2069.8 (16)
N3—N2—C4—C5−0.6 (6)C15—N13—C19—C20−49 (2)
Ni1—N2—C4—C5−174.7 (4)N13—C19—C20—C21−98 (3)
N2—C4—C5—C60.9 (7)C19—C20—C21—C22−162 (3)
N2—C4—C5—C7177.6 (7)C27—N14—C23—C24−165 (2)
N2—N3—C6—C50.5 (6)N14—C23—C24—C25−167 (2)
Ni2—N3—C6—C5177.3 (4)C23—C24—C25—C26171 (2)
C4—C5—C6—N3−0.8 (7)C23—N14—C27—C28−179 (2)
C7—C5—C6—N3−177.4 (7)N14—C27—C28—C29−107 (4)
N4ii—N4—C8—C91.6 (6)C27—C28—C29—C30−168 (3)
Ni2—N4—C8—C9178.7 (5)Cl1—C31—C32—Cl2−35 (3)
N4—C8—C9—C8ii−2.4 (9)Cl3—C33—C34—Cl4−144 (3)
N4—C8—C9—C10−179.6 (8)Cl5—C35—C36—Cl670 (3)
N6—N5—C11—C120.9 (7)Cl7—C37—C38—Cl8−168 (2)
Symmetry codes: (i) −x+1, −y+1, −z+2; (ii) −x+1, y, z; (iii) x, −y+1, −z+2; (iv) −x+1, −y, −z+2.
Bis(tetrabutylazanium) hexa-µ4-hydroxido-dodeca-µ2-(4-octylpyrazolato)-hexahedro-octanickel (3) top
Crystal data top
(C16H36N)2[Ni8(C11H19N2)12(OH)6]Z = 2
Mr = 3208.01F(000) = 3488
Triclinic, P1Dx = 1.192 Mg m−3
a = 13.973 (8) ÅCu Kα radiation, λ = 1.54178 Å
b = 20.765 (10) ÅCell parameters from 9844 reflections
c = 31.873 (14) Åθ = 3.9–70.0°
α = 99.896 (17)°µ = 1.33 mm−1
β = 94.798 (17)°T = 150 K
γ = 99.10 (2)°Flat needle, light blue
V = 8938 (8) Å30.22 × 0.08 × 0.03 mm
Data collection top
Bruker AXS D8 Quest
diffractometer with PhotonIII_C14 charge-integrating and photon counting pixel array detector		52094 independent reflections
Radiation source: I-mu-S microsource X-ray tube37936 reflections with I > 2σ(I)
Laterally graded multilayer (Goebel) mirror monochromatorRint = 0.071
Detector resolution: 7.4074 pixels mm-1θmax = 70.6°, θmin = 2.4°
ω and phi scansh = −16→16
Absorption correction: multi-scan
(TWINABS; Sheldrick, 2012)		k = −25→25
Tmin = 0.594, Tmax = 0.753l = 0→38
110848 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.066Hydrogen site location: mixed
wR(F2) = 0.185H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0741P)2 + 9.544P]
where P = (Fo2 + 2Fc2)/3
52094 reflections(Δ/σ)max = 0.001
2507 parametersΔρmax = 0.73 e Å−3
5486 restraintsΔρmin = −0.51 e Å−3
Special details top

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.

Refinement. The crystal under investigation was found to be non-merohedrally twinned. The orientation matrices for the two components were identified using the program Cell_Now, with the two components being related by a 180° rotation around the reciprocal b-axis. The two components were integrated using SAINT and corrected for absorption using TWINABS, resulting in the following statistics:

27457 data (13708 unique) involve domain 1 only, mean I/σ 8.9 27508 data (13715 unique) involve domain 2 only, mean I/σ 8.1 57229 data (24936 unique) involve 2 domains, mean I/σ 11.4 1 data (1 unique) involve 3 domains, mean I/σ 2.7

The exact twin matrix identified by the integration program was found to be:

–0.99999 0.00004 –0.00000 0.51610 1.00001 0.24406 –0.00001 –0.00019 –1.00002

The structure was solved using dual methods using all non-overlapping reflections of both components. The structure was refined using the HKLF 5 routine with all reflections of both components (including overlapping reflections), resulting in a BASF value of 0.4564 (7). The Rint value given is for all reflections and is based on agreement between observed single and composite intensities and those calculated from refined unique intensities and twin fractions (TWINABS (Sheldrick, 2012)).

Some of the alkyl chains were refined as two-fold disordered. The geometries of all fully occupied and major moiety pyrazolate ligands were restrained to be similar to each other, and disordered major and minor moieties were restrained to have similar geometries. Uij components of ADPs for disordered atoms closer to each other than 2.0 Å were restrained to be similar. Subject to these conditions the occupancy ratio refined to 0.713 (8)/0.287 (8) (C5–C11 residue 3), 0.507 (8)/0.493 (8) (C5–C11 residue 4), 0.518 (9)/0.482 (9) (C5–C11 residue 5), 0.450 (13)/0.550 (13) (C6–C11 residue 7), and 0.524 (11)/0.476 (11) (C5–C11 residue 10). Two Bu4N+ cations are disordered around inversion centers (residues 14 and 15). One of them is additionally disordered (residue 15). The geometries of all partially occupied Bu4N+ cations were restrained to be similar to that of the single non-disordered cation (residue 13). All N–C bond lengths in all cations were restrained to be similar to each other. Uij components of ADPs for disordered atoms closer to each other than 2.0 Å were restrained to be similar. Subject to these conditions the occupancy ratio for the additionally split cation refined to two times 0.257 (5) and two times 0.243 (5). Hydroxyl H atom positions were refined and O–H distances were restrained to 0.84 (2) Å. All hydroxyl H–O–Ni angles were restrained (via the H···Ni distances) to be similar to each other.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ni1_160.40937 (6)0.59193 (4)0.48006 (3)0.03648 (19)
Ni2_160.62348 (6)0.59550 (4)0.48257 (3)0.03650 (19)
Ni3_160.58936 (6)0.45370 (4)0.43611 (2)0.03420 (18)
Ni4_160.37488 (6)0.45100 (4)0.43373 (3)0.03607 (19)
Ni5_160.43942 (5)0.59817 (3)0.04516 (2)0.02700 (16)
Ni6_160.39490 (5)0.45647 (3)0.05544 (2)0.02920 (17)
Ni7_160.60458 (5)0.44538 (3)0.05024 (2)0.02798 (17)
Ni8_160.64844 (5)0.58690 (3)0.03919 (2)0.02761 (16)
O1_160.4992 (2)0.53022 (14)0.44333 (10)0.0337 (7)
H1_160.4985 (11)0.5435 (7)0.4204 (5)0.051*
O2_160.3559 (2)0.49862 (15)0.49881 (10)0.0342 (7)
H2_160.2962 (12)0.4961 (7)0.4975 (5)0.051*
O3_160.4755 (2)0.40496 (14)0.46917 (10)0.0340 (7)
H3_160.4664 (11)0.3661 (8)0.4562 (5)0.051*
O4_160.5298 (2)0.52864 (13)0.06389 (9)0.0266 (6)
H4_160.5409 (11)0.5412 (7)0.0902 (5)0.040*
O5_160.6415 (2)0.49218 (13)−0.00380 (9)0.0278 (6)
H5_160.6980 (12)0.4885 (7)−0.0056 (5)0.042*
O6_160.5290 (2)0.59454 (13)−0.00681 (9)0.0271 (6)
H6_160.5414 (11)0.6339 (8)−0.0100 (5)0.041*
N1_10.3355 (4)0.6415 (2)0.52270 (14)0.0482 (11)
N2_10.3333 (3)0.6212 (2)0.56053 (13)0.0419 (10)
C1_10.2992 (5)0.6977 (3)0.52614 (18)0.0596 (17)
H1_10.2921730.7218410.5036590.072*
C2_10.2733 (4)0.7158 (3)0.56662 (18)0.0525 (14)
C3_10.2959 (4)0.6659 (3)0.58680 (17)0.0511 (14)
H3_10.2863780.6634450.6156810.061*
C4_10.2344 (6)0.7783 (3)0.5840 (2)0.075 (2)
H4A_10.1663340.7654480.5900010.091*
H4B_10.2735900.8003250.6115170.091*
C5_10.2366 (6)0.8268 (3)0.5544 (3)0.079 (2)
H5A_10.1956070.8046720.5273160.095*
H5B_10.3043230.8375210.5474310.095*
C6_10.2025 (7)0.8914 (3)0.5703 (3)0.089 (2)
H6A_10.2473610.9164200.5955450.106*
H6B_10.1368240.8813690.5796030.106*
C7_10.1984 (8)0.9344 (4)0.5364 (3)0.108 (3)
H7A_10.2639290.9433140.5268090.129*
H7B_10.1530730.9091110.5113700.129*
C8_10.1664 (8)0.9995 (4)0.5507 (3)0.123 (4)
H8A_10.2144281.0263970.5742770.147*
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C3_60.2433 (4)0.6034 (3)0.40987 (17)0.0517 (14)
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C1_70.6843 (4)0.7266 (2)0.10116 (16)0.0367 (11)
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C8_70.752 (2)1.0837 (8)0.1624 (8)0.092 (4)0.450 (13)
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H8B_70.6991361.0928670.1802740.110*0.450 (13)
C9_70.775 (2)1.1398 (8)0.1381 (7)0.101 (4)0.450 (13)
H9A_70.8302841.1317280.1213150.122*0.450 (13)
H9B_70.7181731.1401290.1177670.122*0.450 (13)
C10_70.803 (3)1.2068 (9)0.1676 (7)0.116 (5)0.450 (13)
H10A_70.7459681.2173370.1823230.139*0.450 (13)
H10B_70.8564221.2057240.1896340.139*0.450 (13)
C11_70.834 (2)1.2594 (10)0.1422 (8)0.135 (7)0.450 (13)
H11A_70.8842081.2942180.1598990.202*0.450 (13)
H11B_70.7781131.2787550.1334020.202*0.450 (13)
H11C_70.8615821.2395780.1166840.202*0.450 (13)
C5B_70.6618 (5)0.8924 (2)0.1244 (2)0.0647 (16)0.550 (13)
H5BA_70.5980830.8900670.1075660.078*0.550 (13)
H5BB_70.7101020.8858270.1036890.078*0.550 (13)
C6B_70.692 (4)0.9622 (6)0.1515 (7)0.074 (3)0.550 (13)
H6BA_70.6484250.9674540.1744830.089*0.550 (13)
H6BB_70.7591700.9670590.1653980.089*0.550 (13)
C7B_70.6867 (16)1.0168 (7)0.1261 (7)0.081 (3)0.550 (13)
H7BA_70.6184081.0132430.1135200.097*0.550 (13)
H7BB_70.7268201.0097630.1020410.097*0.550 (13)
C8B_70.7212 (18)1.0863 (7)0.1516 (7)0.094 (4)0.550 (13)
H8BA_70.6785341.0939930.1745990.113*0.550 (13)
H8BB_70.7879931.0887280.1656620.113*0.550 (13)
C9B_70.7226 (16)1.1416 (7)0.1264 (6)0.104 (4)0.550 (13)
H9BA_70.6550641.1406450.1138680.125*0.550 (13)
H9BB_70.7618191.1321610.1023560.125*0.550 (13)
C10B_70.7627 (14)1.2116 (7)0.1509 (7)0.114 (4)0.550 (13)
H10C_70.7540101.2437340.1318540.137*0.550 (13)
H10D_70.7250061.2216320.1754690.137*0.550 (13)
C11B_70.8695 (13)1.2203 (9)0.1673 (7)0.117 (6)0.550 (13)
H11D_70.8800231.1841370.1822860.176*0.550 (13)
H11E_70.8892461.2629340.1870890.176*0.550 (13)
H11F_70.9084491.2193920.1430770.176*0.550 (13)
N1_80.3572 (3)0.58370 (17)0.09385 (11)0.0291 (8)
N2_80.3400 (3)0.51946 (17)0.09862 (12)0.0343 (9)
C1_80.3212 (3)0.6196 (2)0.12571 (15)0.0356 (10)
H1_80.3238000.6662970.1295620.043*
C2_80.2794 (3)0.5797 (2)0.15246 (14)0.0356 (10)
C3_80.2937 (4)0.5172 (2)0.13372 (15)0.0392 (11)
H3_80.2733300.4777870.1443240.047*
C4_80.2285 (4)0.5966 (3)0.19177 (17)0.0468 (13)
H4A_80.2708390.5914620.2170650.056*
H4B_80.1677190.5636810.1891790.056*
C5_80.2027 (4)0.6655 (2)0.20021 (17)0.0476 (13)
H5A_80.1724920.6740770.1729490.057*
H5B_80.1526220.6657300.2204450.057*
C6_80.2854 (4)0.7222 (3)0.21812 (19)0.0548 (14)
H6A_80.3309490.7268760.1962030.066*
H6B_80.3217040.7113530.2432820.066*
C7_80.2516 (5)0.7879 (3)0.2315 (2)0.0630 (16)
H7A_80.2188110.7996130.2058250.076*
H7B_80.2025410.7818740.2517940.076*
C8_80.3303 (5)0.8449 (3)0.2520 (2)0.0743 (19)
H8A_80.3799330.8509280.2319550.089*
H8B_80.3624770.8338650.2780650.089*
C9_80.2932 (6)0.9099 (3)0.2643 (3)0.090 (2)
H9A_80.2601910.9203680.2381990.108*
H9B_80.2438790.9037010.2844600.108*
C10_80.3710 (7)0.9680 (3)0.2845 (3)0.108 (3)
H10A_80.4216910.9734930.2648800.129*
H10B_80.4021550.9586840.3113490.129*
C11_80.3311 (9)1.0324 (4)0.2946 (4)0.135 (4)
H11A_80.3086051.0452080.2677630.203*
H11B_80.3826541.0674810.3108220.203*
H11C_80.2763941.0258480.3116380.203*
N1_90.7461 (3)0.56243 (17)0.08225 (12)0.0330 (8)
N2_90.7235 (3)0.49931 (17)0.08887 (12)0.0311 (8)
C1_90.8205 (3)0.5943 (2)0.11106 (15)0.0382 (11)
H1_90.8501360.6393750.1131250.046*
C2_90.8490 (3)0.5525 (2)0.13773 (14)0.0374 (10)
C3_90.7850 (4)0.4935 (2)0.12216 (15)0.0388 (11)
H3_90.7847460.4541010.1335340.047*
C4_90.9262 (4)0.5685 (3)0.17575 (16)0.0495 (13)
H4A_90.9824430.5993150.1694260.059*
H4B_90.9491910.5271380.1800320.059*
C5_90.8903 (4)0.6002 (3)0.21768 (18)0.0582 (15)
H5A_90.8337890.5693930.2238380.070*
H5B_90.9428600.6055810.2414930.070*
C6_90.8606 (4)0.6669 (3)0.2167 (2)0.0634 (17)
H6A_90.8142760.6624880.1906670.076*
H6B_90.8251710.6783360.2418020.076*
C7_90.9423 (5)0.7239 (3)0.2169 (2)0.0658 (18)
H7A_90.9878210.7297450.2433710.079*
H7B_90.9789200.7125920.1921790.079*
C8_90.9078 (5)0.7884 (3)0.2147 (2)0.0754 (19)
H8A_90.8661160.7973220.2379470.090*
H8B_90.8668030.7833800.1871210.090*
C9_90.9882 (5)0.8480 (3)0.2187 (3)0.080 (2)
H9A_91.0301170.8391490.1955780.096*
H9B_91.0291040.8532870.2464140.096*
C10_90.9522 (7)0.9124 (4)0.2163 (3)0.103 (3)
H10A_90.9096760.9067060.1890020.123*
H10B_90.9122020.9220750.2400220.123*
C11_91.0325 (8)0.9704 (5)0.2189 (4)0.136 (4)
H11A_91.0756620.9599080.1968940.204*
H11B_91.0700400.9800670.2472810.204*
H11C_91.0044841.0092840.2140830.204*
N1_100.4490 (3)0.40508 (18)0.09811 (12)0.0363 (9)
N2_100.5447 (3)0.40267 (18)0.09690 (12)0.0358 (9)
C1_100.4139 (4)0.3625 (2)0.12268 (16)0.0429 (12)
H1_100.3480110.3545220.1286180.052*
C2_100.4866 (4)0.3321 (2)0.13813 (15)0.0439 (12)
C3_100.5678 (4)0.3594 (2)0.12111 (16)0.0434 (12)
H3_100.6311530.3489620.1259010.052*
C4_100.4777 (6)0.2762 (2)0.16318 (19)0.0629 (16)0.524 (11)
H4A_100.4200950.2773880.1792290.075*0.524 (11)
H4B_100.5361980.2829990.1842810.075*0.524 (11)
C5_100.4672 (18)0.2082 (6)0.1343 (7)0.076 (3)0.524 (11)
H5A_100.4065320.2001960.1143140.092*0.524 (11)
H5B_100.5228000.2078450.1169330.092*0.524 (11)
C6_100.4643 (18)0.1526 (7)0.1599 (8)0.093 (4)0.524 (11)
H6A_100.5285670.1579240.1769290.112*0.524 (11)
H6B_100.4150990.1575950.1802530.112*0.524 (11)
C7_100.4409 (18)0.0839 (7)0.1337 (7)0.110 (4)0.524 (11)
H7A_100.4920030.0777650.1143870.132*0.524 (11)
H7B_100.3780910.0789530.1155600.132*0.524 (11)
C8_100.4338 (19)0.0302 (7)0.1606 (7)0.129 (4)0.524 (11)
H8A_100.4972710.0333790.1778000.155*0.524 (11)
H8B_100.3840280.0366130.1805430.155*0.524 (11)
C9_100.4069 (19)−0.0361 (8)0.1326 (9)0.156 (5)0.524 (11)
H9A_100.458867−0.0615300.1388720.188*0.524 (11)
H9B_100.409768−0.0293770.1026740.188*0.524 (11)
C10_100.3071 (16)−0.0821 (11)0.1336 (11)0.174 (6)0.524 (11)
H10A_100.276300−0.0715050.1602370.209*0.524 (11)
H10B_100.259947−0.0871030.1077810.209*0.524 (11)
C11_100.367 (2)−0.1386 (11)0.1330 (11)0.169 (8)0.524 (11)
H11A_100.394225−0.1465000.1055670.253*0.524 (11)
H11B_100.324855−0.1791840.1365910.253*0.524 (11)
H11C_100.420457−0.1258710.1564590.253*0.524 (11)
C4B_100.4777 (6)0.2762 (2)0.16318 (19)0.0629 (16)0.476 (11)
H4BA_100.5425770.2752210.1778540.075*0.476 (11)
H4BB_100.4335690.2849010.1854450.075*0.476 (11)
C5B_100.4388 (19)0.2093 (7)0.1350 (7)0.074 (3)0.476 (11)
H5BA_100.4832260.2013050.1128150.089*0.476 (11)
H5BB_100.3744640.2111920.1201090.089*0.476 (11)
C6B_100.4270 (19)0.1507 (8)0.1578 (8)0.091 (4)0.476 (11)
H6BA_100.4916370.1469300.1714200.109*0.476 (11)
H6BB_100.3845860.1590610.1807680.109*0.476 (11)
C7B_100.384 (2)0.0864 (8)0.1285 (7)0.111 (4)0.476 (11)
H7BA_100.3224060.0915900.1127550.133*0.476 (11)
H7BB_100.4295310.0759510.1071790.133*0.476 (11)
C8B_100.363 (2)0.0295 (8)0.1513 (7)0.133 (4)0.476 (11)
H8BA_100.3136310.0384650.1707690.160*0.476 (11)
H8BB_100.4237770.0271640.1691580.160*0.476 (11)
C9B_100.329 (2)−0.0366 (9)0.1228 (8)0.158 (5)0.476 (11)
H9BA_100.356881−0.0389540.0952400.190*0.476 (11)
H9BB_100.256515−0.0458410.1169540.190*0.476 (11)
C10B_100.367 (2)−0.0882 (10)0.1502 (10)0.168 (6)0.476 (11)
H10C_100.435990−0.0921950.1478470.201*0.476 (11)
H10D_100.353913−0.0801010.1805030.201*0.476 (11)
C11B_100.294 (2)−0.1447 (12)0.1216 (11)0.179 (9)0.476 (11)
H11D_100.318661−0.1561790.0938260.268*0.476 (11)
H11E_100.231084−0.1304900.1172320.268*0.476 (11)
H11F_100.286394−0.1835570.1354090.268*0.476 (11)
N1_110.2694 (3)0.39052 (19)0.03687 (13)0.0376 (9)
N2_110.2529 (3)0.36822 (18)−0.00618 (13)0.0353 (9)
C1_110.2012 (4)0.3550 (2)0.05483 (16)0.0439 (12)
H1_110.1963000.3606100.0847440.053*
C2_110.1392 (3)0.3090 (2)0.02399 (16)0.0383 (11)
C3_110.1756 (4)0.3185 (2)−0.01373 (16)0.0429 (12)
H3_110.1497820.293435−0.0412690.051*
C4_110.0572 (4)0.2561 (2)0.03096 (18)0.0461 (12)
H4A_110.0066920.2462670.0059590.055*
H4B_110.0269110.2733450.0565680.055*
C5_110.0919 (4)0.1921 (2)0.03707 (19)0.0499 (13)
H5A_110.1159340.1725270.0102620.060*
H5B_110.1474060.2028140.0599960.060*
C6_110.0139 (4)0.1409 (2)0.04864 (19)0.0513 (13)
H6A_11−0.0410800.1294380.0254600.062*
H6B_11−0.0110170.1606560.0751780.062*
C7_110.0499 (4)0.0780 (3)0.0554 (2)0.0572 (15)
H7A_110.0722880.0574080.0284740.069*
H7B_110.1068400.0898720.0776800.069*
C8_11−0.0259 (5)0.0275 (3)0.0689 (2)0.0616 (16)
H8A_11−0.0828860.0159580.0466350.074*
H8B_11−0.0481200.0482410.0958040.074*
C9_110.0082 (5)−0.0362 (3)0.0757 (2)0.0692 (18)
H9A_110.031599−0.0567520.0490180.083*
H9B_110.064125−0.0250350.0984980.083*
C10_11−0.0700 (6)−0.0861 (3)0.0882 (3)0.085 (2)
H10A_11−0.092262−0.0659820.1153100.103*
H10B_11−0.126550−0.0965330.0657780.103*
C11_11−0.0362 (8)−0.1496 (3)0.0940 (3)0.115 (4)
H11A_11−0.089003−0.1790840.1031750.172*
H11B_110.020512−0.1396580.1157320.172*
H11C_11−0.018223−0.1714050.0667050.172*
N1_120.6660 (3)0.36680 (18)0.02623 (12)0.0343 (9)
N2_120.6426 (3)0.34603 (17)−0.01683 (12)0.0328 (8)
C1_120.7121 (4)0.3212 (2)0.04030 (15)0.0385 (11)
H1_120.7361220.3236720.0694100.046*
C2_120.7203 (3)0.2704 (2)0.00742 (15)0.0353 (10)
C3_120.6745 (3)0.2886 (2)−0.02785 (15)0.0357 (10)
H3_120.6667040.263536−0.0561890.043*
C4_120.7604 (3)0.2078 (2)0.00902 (16)0.0375 (11)
H4A_120.8041880.2139910.0360120.045*
H4B_120.7998800.199628−0.0151010.045*
C5_120.6815 (4)0.1471 (2)0.00653 (19)0.0443 (12)
H5A_120.6349060.142772−0.0193890.053*
H5B_120.6450640.1538720.0318110.053*
C6_120.7220 (4)0.0827 (2)0.0050 (2)0.0474 (13)
H6A_120.7586560.076038−0.0202480.057*
H6B_120.7683560.0869650.0309350.057*
C7_120.6431 (4)0.0217 (2)0.0023 (2)0.0540 (14)
H7A_120.6085720.0272490.0281790.065*
H7B_120.5949860.018513−0.0229430.065*
C8_120.6840 (4)−0.0424 (2)−0.0014 (2)0.0545 (15)
H8A_120.733411−0.0382940.0234970.065*
H8B_120.717833−0.047781−0.0275400.065*
C9_120.6091 (4)−0.1049 (2)−0.0034 (2)0.0504 (14)
H9A_120.577234−0.1008670.0233200.061*
H9B_120.558191−0.108586−0.0276360.061*
C10_120.6535 (4)−0.1677 (2)−0.0089 (2)0.0518 (14)
H10A_120.684604−0.171451−0.0357420.062*
H10B_120.705490−0.1629720.0150980.062*
C11_120.5830 (5)−0.2313 (2)−0.0103 (2)0.0608 (16)
H11A_120.532225−0.237530−0.0344560.091*
H11B_120.552874−0.2288930.0165270.091*
H11C_120.618160−0.268804−0.0137370.091*
N1_130.5182 (3)0.5031 (2)0.24963 (14)0.0461 (10)
C1_130.6147 (4)0.4846 (3)0.26588 (19)0.0540 (14)
H1A_130.6653760.5251110.2716250.065*
H1B_130.6068940.4698720.2935330.065*
C2_130.6510 (5)0.4319 (4)0.2368 (2)0.0701 (18)
H2A_130.6609550.4466150.2093280.084*
H2B_130.6007750.3911340.2307180.084*
C3_130.7452 (6)0.4158 (4)0.2554 (2)0.080 (2)
H3A_130.7915190.4579570.2656730.096*
H3B_130.7321370.3953930.2806770.096*
C4_130.7931 (8)0.3715 (5)0.2267 (3)0.118 (4)
H4A_130.7509480.3278830.2183300.177*
H4B_130.8552250.3666580.2414860.177*
H4C_130.8053250.3902450.2010590.177*
C5_130.4374 (4)0.4457 (3)0.2493 (2)0.0579 (15)
H5A_130.4472940.4288490.2763320.069*
H5B_130.4423330.4095160.2253970.069*
C6_130.3349 (4)0.4616 (3)0.2448 (2)0.0619 (16)
H6A_130.3246440.4911880.2713260.074*
H6B_130.3276460.4854780.2207110.074*
C7_130.2587 (5)0.3994 (3)0.2369 (3)0.079 (2)
H7A_130.2713330.3729180.2591350.094*
H7B_130.2644780.3723710.2087140.094*
C8_130.1561 (5)0.4137 (4)0.2374 (3)0.096 (3)
H8A_130.1434550.4405770.2157350.143*
H8B_130.1486790.4381000.2657680.143*
H8C_130.1094740.3718190.2309460.143*
C9_130.5051 (4)0.5656 (3)0.27943 (17)0.0513 (13)
H9A_130.5584670.6017150.2769600.062*
H9B_130.4430880.5781530.2691090.062*
C10_130.5035 (5)0.5621 (3)0.32650 (18)0.0574 (15)
H10A_130.4637530.5196130.3295070.069*
H10B_130.5706370.5642490.3399710.069*
C11_130.4611 (7)0.6189 (4)0.3484 (2)0.085 (2)
H11A_130.3898440.6093830.3396750.102*
H11B_130.4708870.6199670.3796560.102*
C12_130.4985 (8)0.6855 (4)0.3409 (3)0.100 (3)
H12A_130.4864390.6865150.3103400.151*
H12B_130.5688090.6967430.3500860.151*
H12C_130.4653250.7179240.3574020.151*
C13_130.5197 (4)0.5182 (3)0.20401 (17)0.0524 (13)
H13A_130.5170480.4757320.1839030.063*
H13B_130.4594200.5352850.1967310.063*
C14_130.6066 (4)0.5675 (3)0.19581 (18)0.0516 (13)
H14A_130.6477550.5862530.2233390.062*
H14B_130.6464110.5432440.1765490.062*
C15_130.5787 (5)0.6231 (3)0.17635 (18)0.0550 (14)
H15A_130.5253340.6046380.1528780.066*
H15B_130.6352630.6433740.1634470.066*
C16_130.5457 (6)0.6774 (3)0.2071 (2)0.0663 (18)
H16A_130.5305110.7122860.1917650.100*
H16B_130.5978790.6964430.2304910.100*
H16C_130.4873120.6586330.2189220.100*
N1_141.0384 (11)0.5273 (7)0.0132 (4)0.047 (2)0.5
C1_141.0014 (10)0.5856 (8)0.0386 (6)0.049 (3)0.5
H1A_140.9544270.6011940.0193330.059*0.5
H1B_140.9661070.5702860.0617080.059*0.5
C2_141.0817 (9)0.6433 (6)0.0583 (4)0.052 (2)0.5
H2A_141.1365800.6258640.0713870.062*0.5
H2B_141.1059750.6656630.0351850.062*0.5
C3_141.0508 (9)0.6939 (5)0.0918 (4)0.050 (2)0.5
H3A_140.9931440.7091890.0792910.060*0.5
H3B_141.0311900.6724360.1159140.060*0.5
C4_141.1297 (8)0.7529 (5)0.1086 (4)0.055 (3)0.5
H4A_141.1873580.7381210.1207580.083*0.5
H4B_141.1063260.7833130.1309570.083*0.5
H4C_141.1468810.7759480.0851940.083*0.5
C5_141.0991 (8)0.4944 (5)0.0422 (3)0.048 (2)0.5
H5A_141.1100380.4522990.0249510.058*0.5
H5B_141.1636890.5234340.0502640.058*0.5
C6_141.0613 (9)0.4786 (6)0.0829 (4)0.052 (2)0.5
H6A_141.0374810.5181690.0973680.063*0.5
H6B_141.1171130.4719520.1019370.063*0.5
C7_140.9811 (10)0.4193 (6)0.0791 (4)0.053 (3)0.5
H7A_140.9904890.3846140.0550360.064*0.5
H7B_140.9176390.4327110.0720660.064*0.5
C8_140.9772 (11)0.3893 (7)0.1201 (5)0.060 (3)0.5
H8A_140.9175300.3562490.1173050.089*0.5
H8B_140.9773620.4246740.1448400.089*0.5
H8C_141.0341920.3680720.1242140.089*0.5
C9_141.1002 (8)0.5496 (5)−0.0205 (3)0.049 (2)0.5
H9A_141.1612650.577758−0.0053230.058*0.5
H9B_141.1183880.509598−0.0373410.058*0.5
C10_141.0578 (8)0.5867 (6)−0.0511 (4)0.054 (2)0.5
H10A_141.1126420.612023−0.0625020.064*0.5
H10B_141.0243600.619599−0.0346180.064*0.5
C11_140.9870 (10)0.5490 (7)−0.0889 (4)0.055 (3)0.5
H11A_140.9211120.540198−0.0796060.066*0.5
H11B_141.0064410.505636−0.0990080.066*0.5
C12_140.9829 (10)0.5867 (7)−0.1261 (4)0.053 (3)0.5
H12A_140.9447010.557477−0.1514090.080*0.5
H12B_141.0491880.601219−0.1327080.080*0.5
H12C_140.9520040.625567−0.1180190.080*0.5
C13_140.9478 (14)0.4781 (9)−0.0079 (6)0.048 (3)0.5
H13A_140.9093530.500261−0.0267540.058*0.5
H13B_140.9072970.4668330.0147510.058*0.5
C14_140.9667 (9)0.4129 (8)−0.0347 (6)0.052 (3)0.5
H14A_141.0135190.423392−0.0552400.062*0.5
H14B_140.9960390.386769−0.0154790.062*0.5
C15_140.8752 (10)0.3734 (6)−0.0582 (5)0.062 (3)0.5
H15A_140.8484830.398581−0.0788070.074*0.5
H15B_140.8268610.366115−0.0377550.074*0.5
C16_140.8901 (10)0.3063 (6)−0.0825 (4)0.059 (3)0.5
H16A_140.8306870.284967−0.1015410.089*0.5
H16B_140.9044200.278007−0.0620290.089*0.5
H16C_140.9447610.312993−0.0995890.089*0.5
N1_151.0001 (15)0.5214 (9)0.5011 (7)0.083 (2)0.257 (5)
C1_151.0672 (17)0.5430 (16)0.5431 (7)0.083 (3)0.257 (5)
H1A_151.0851570.5030760.5525160.099*0.257 (5)
H1B_151.1278690.5707610.5379040.099*0.257 (5)
C2_151.023 (2)0.5818 (18)0.5789 (7)0.077 (3)0.257 (5)
H2A_151.0205580.6268010.5728690.093*0.257 (5)
H2B_150.9547580.5595530.5791820.093*0.257 (5)
C3_151.077 (2)0.5879 (18)0.6216 (8)0.079 (3)0.257 (5)
H3A_151.1436880.6122150.6212250.094*0.257 (5)
H3B_151.0829190.5427250.6262020.094*0.257 (5)
C4_151.034 (3)0.622 (2)0.6597 (10)0.080 (4)0.257 (5)
H4A_151.0758680.6654630.6714080.119*0.257 (5)
H4B_151.0309860.5948430.6817190.119*0.257 (5)
H4C_150.9686040.6292830.6504550.119*0.257 (5)
C5_150.9636 (18)0.5776 (11)0.4841 (10)0.083 (3)0.257 (5)
H5A_150.9099030.5901030.5003400.099*0.257 (5)
H5B_150.9359210.5612100.4537840.099*0.257 (5)
C6_151.039 (2)0.6397 (15)0.4862 (15)0.080 (3)0.257 (5)
H6A_151.0648590.6580520.5165330.096*0.257 (5)
H6B_151.0943420.6276490.4707820.096*0.257 (5)
C7_150.998 (2)0.6923 (16)0.4669 (15)0.078 (4)0.257 (5)
H7A_150.9515260.6701090.4415020.094*0.257 (5)
H7B_150.9607740.7153070.4880380.094*0.257 (5)
C8_151.071 (2)0.7429 (14)0.4537 (10)0.078 (4)0.257 (5)
H8A_151.0883850.7253070.4253790.117*0.257 (5)
H8B_151.1295600.7535720.4745830.117*0.257 (5)
H8C_151.0433120.7831070.4525690.117*0.257 (5)
C9_150.9126 (16)0.4711 (11)0.5071 (10)0.083 (3)0.257 (5)
H9A_150.8938880.4864400.5359090.099*0.257 (5)
H9B_150.8581870.4748770.4861550.099*0.257 (5)
C10_150.916 (2)0.3995 (12)0.5033 (10)0.083 (3)0.257 (5)
H10A_150.9372440.3841520.4751070.100*0.257 (5)
H10B_150.8477040.3762500.5026300.100*0.257 (5)
C11_150.977 (3)0.3762 (18)0.5359 (14)0.081 (4)0.257 (5)
H11A_150.9633690.3973510.5646510.098*0.257 (5)
H11B_151.0458700.3922330.5331640.098*0.257 (5)
C12_150.963 (6)0.301 (2)0.534 (2)0.081 (4)0.257 (5)
H12A_150.9045730.2869170.5477030.121*0.257 (5)
H12B_151.0200840.2902920.5494640.121*0.257 (5)
H12C_150.9546900.2782060.5042110.121*0.257 (5)
C13_151.0636 (18)0.4895 (16)0.4699 (7)0.087 (3)0.257 (5)
H13A_151.0688000.4448850.4758760.104*0.257 (5)
H13B_151.1300010.5164930.4752730.104*0.257 (5)
C14_151.026 (2)0.4827 (14)0.4226 (7)0.088 (3)0.257 (5)
H14A_150.9904090.5195140.4191340.106*0.257 (5)
H14B_151.0816450.4860730.4055260.106*0.257 (5)
C15_150.960 (3)0.4194 (18)0.4065 (10)0.089 (4)0.257 (5)
H15A_150.8971030.4228730.4177160.107*0.257 (5)
H15B_150.9875280.3851440.4195050.107*0.257 (5)
C16_150.939 (4)0.393 (2)0.3583 (10)0.092 (4)0.257 (5)
H16A_150.9040110.4228190.3449200.138*0.257 (5)
H16B_150.8987820.3485430.3531950.138*0.257 (5)
H16C_151.0005130.3903670.3459730.138*0.257 (5)
N1B_151.0102 (16)0.5238 (9)0.4988 (7)0.083 (2)0.243 (5)
C1B_150.9234 (17)0.4874 (16)0.4673 (8)0.087 (3)0.243 (5)
H1C_150.8725230.4701290.4843070.105*0.243 (5)
H1D_150.8975360.5210190.4531770.105*0.243 (5)
C2B_150.933 (2)0.4307 (14)0.4322 (8)0.088 (3)0.243 (5)
H2C_150.9718660.4008080.4442970.106*0.243 (5)
H2D_150.8675430.4048290.4209500.106*0.243 (5)
C3B_150.980 (3)0.4544 (18)0.3970 (9)0.090 (4)0.243 (5)
H3C_151.0517570.4625760.4055230.108*0.243 (5)
H3D_150.9621260.4980480.3950610.108*0.243 (5)
C4B_150.962 (4)0.413 (2)0.3527 (10)0.088 (4)0.243 (5)
H4D_150.9038420.4232270.3375100.132*0.243 (5)
H4E_150.9517840.3661070.3545200.132*0.243 (5)
H4F_151.0184030.4236580.3371890.132*0.243 (5)
C5B_151.0636 (19)0.5847 (11)0.4850 (11)0.083 (3)0.243 (5)
H5C_151.1227510.6025450.5055310.100*0.243 (5)
H5D_151.0855530.5702470.4566710.100*0.243 (5)
C6B_151.008 (2)0.6408 (16)0.4815 (17)0.081 (3)0.243 (5)
H6C_150.9436130.6224090.4649910.097*0.243 (5)
H6D_150.9972020.6617710.5106010.097*0.243 (5)
C7B_151.061 (3)0.6933 (18)0.4601 (17)0.079 (4)0.243 (5)
H7C_151.1288450.7064130.4738350.094*0.243 (5)
H7D_151.0628780.6736290.4296360.094*0.243 (5)
C8B_151.016 (2)0.7539 (13)0.4618 (12)0.082 (4)0.243 (5)
H8D_151.0503950.7835920.4451200.122*0.243 (5)
H8E_151.0201860.7767240.4916970.122*0.243 (5)
H8F_150.9470680.7412580.4498600.122*0.243 (5)
C9B_151.0848 (17)0.4782 (11)0.5045 (11)0.084 (3)0.243 (5)
H9C_151.1282040.4808760.4816400.100*0.243 (5)
H9D_151.1256840.4966680.5321870.100*0.243 (5)
C10B_151.049 (2)0.4078 (12)0.5040 (11)0.084 (3)0.243 (5)
H10C_151.1069160.3867440.5078080.101*0.243 (5)
H10D_151.0165290.3885480.4746340.101*0.243 (5)
C11B_150.981 (4)0.385 (2)0.5342 (16)0.081 (4)0.243 (5)
H11C_150.9146950.3928880.5252920.097*0.243 (5)
H11D_151.0024320.4114250.5632690.097*0.243 (5)
C12B_150.975 (5)0.311 (2)0.536 (3)0.081 (4)0.243 (5)
H12D_150.9910930.2873600.5088160.121*0.243 (5)
H12E_150.9087690.2920810.5406770.121*0.243 (5)
H12F_151.0214320.3060840.5595310.121*0.243 (5)
C13B_150.9720 (19)0.5396 (16)0.5423 (7)0.082 (3)0.243 (5)
H13C_150.9088610.5094640.5408110.099*0.243 (5)
H13D_150.9577250.5852400.5455520.099*0.243 (5)
C14B_151.034 (2)0.5353 (18)0.5844 (7)0.077 (3)0.243 (5)
H14C_151.0200460.4899750.5907490.092*0.243 (5)
H14D_151.1042120.5469750.5819550.092*0.243 (5)
C15B_151.0034 (19)0.5842 (16)0.6184 (9)0.077 (3)0.243 (5)
H15C_150.9389530.5641430.6254260.093*0.243 (5)
H15D_150.9938830.6235470.6060340.093*0.243 (5)
C16B_151.070 (3)0.609 (2)0.6604 (10)0.077 (4)0.243 (5)
H16D_151.0904650.5705190.6707980.116*0.243 (5)
H16E_151.0345360.6318230.6817970.116*0.243 (5)
H16F_151.1274400.6389350.6557030.116*0.243 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni1_160.0434 (5)0.0400 (4)0.0311 (4)0.0155 (4)0.0088 (4)0.0110 (3)
Ni2_160.0398 (5)0.0370 (4)0.0337 (4)0.0051 (3)0.0102 (4)0.0082 (3)
Ni3_160.0378 (4)0.0371 (4)0.0309 (4)0.0103 (3)0.0100 (3)0.0088 (3)
Ni4_160.0355 (4)0.0425 (4)0.0308 (4)0.0069 (3)0.0049 (3)0.0078 (3)
Ni5_160.0278 (4)0.0272 (3)0.0259 (4)0.0054 (3)0.0045 (3)0.0038 (3)
Ni6_160.0313 (4)0.0282 (4)0.0278 (4)0.0027 (3)0.0077 (3)0.0045 (3)
Ni7_160.0311 (4)0.0275 (4)0.0253 (4)0.0052 (3)0.0034 (3)0.0049 (3)
Ni8_160.0260 (4)0.0271 (3)0.0288 (4)0.0025 (3)0.0031 (3)0.0047 (3)
O1_160.0411 (18)0.0338 (15)0.0298 (17)0.0094 (13)0.0102 (14)0.0098 (13)
O2_160.0298 (16)0.0426 (17)0.0321 (17)0.0091 (13)0.0068 (13)0.0082 (14)
O3_160.0391 (18)0.0310 (15)0.0333 (17)0.0069 (13)0.0067 (14)0.0077 (13)
O4_160.0311 (16)0.0241 (13)0.0225 (15)0.0017 (11)0.0022 (12)0.0020 (11)
O5_160.0258 (15)0.0297 (14)0.0280 (16)0.0062 (12)0.0076 (12)0.0022 (12)
O6_160.0268 (15)0.0250 (13)0.0287 (16)0.0018 (11)0.0026 (12)0.0052 (12)
N1_10.063 (3)0.052 (2)0.038 (2)0.028 (2)0.014 (2)0.013 (2)
N2_10.045 (2)0.044 (2)0.042 (2)0.0146 (19)0.016 (2)0.0118 (19)
C1_10.091 (5)0.059 (3)0.046 (3)0.046 (3)0.024 (3)0.018 (3)
C2_10.062 (4)0.047 (3)0.056 (4)0.026 (3)0.018 (3)0.011 (3)
C3_10.064 (4)0.061 (3)0.041 (3)0.033 (3)0.025 (3)0.015 (3)
C4_10.107 (6)0.071 (4)0.066 (4)0.052 (4)0.034 (4)0.017 (3)
C5_10.087 (5)0.049 (3)0.102 (6)0.027 (3)−0.003 (4)0.005 (4)
C6_10.102 (6)0.067 (4)0.097 (6)0.041 (4)−0.002 (5)0.000 (4)
C7_10.123 (8)0.066 (5)0.135 (8)0.038 (5)−0.008 (6)0.013 (5)
C8_10.128 (8)0.074 (5)0.155 (9)0.046 (5)−0.038 (7)−0.005 (6)
C9_10.189 (13)0.083 (6)0.163 (11)0.031 (7)−0.025 (9)0.033 (7)
C10_10.247 (17)0.079 (7)0.204 (14)0.049 (9)−0.039 (12)0.025 (8)
C11_10.25 (2)0.124 (11)0.32 (2)−0.008 (12)0.008 (18)0.087 (14)
N1_20.063 (3)0.036 (2)0.048 (3)0.010 (2)0.019 (2)0.0138 (19)
N2_20.065 (3)0.042 (2)0.041 (2)0.018 (2)0.015 (2)0.0135 (19)
C1_20.084 (5)0.042 (3)0.070 (4)0.014 (3)0.038 (4)0.022 (3)
C2_20.109 (6)0.046 (3)0.082 (5)0.032 (4)0.051 (4)0.032 (3)
C3_20.087 (5)0.050 (3)0.060 (4)0.033 (3)0.024 (3)0.026 (3)
C4_20.158 (9)0.062 (4)0.183 (10)0.057 (5)0.107 (8)0.072 (6)
C5_20.092 (5)0.045 (3)0.061 (4)0.017 (3)0.010 (3)0.022 (3)
C6_20.126 (7)0.045 (3)0.108 (6)0.030 (4)0.046 (5)0.036 (4)
C7_20.111 (6)0.056 (4)0.080 (5)0.028 (4)0.024 (4)0.033 (3)
C8_20.097 (6)0.043 (3)0.096 (5)0.020 (3)0.020 (4)0.025 (3)
C9_20.135 (7)0.059 (4)0.078 (5)0.037 (4)0.029 (5)0.029 (4)
C10_20.104 (6)0.047 (3)0.083 (5)0.016 (3)0.011 (4)0.017 (3)
C11_20.205 (12)0.071 (5)0.095 (6)0.065 (6)0.057 (7)0.038 (5)
N1_30.041 (2)0.042 (2)0.037 (2)0.0080 (17)0.0118 (19)0.0101 (17)
N2_30.042 (2)0.042 (2)0.041 (2)0.0006 (18)0.0123 (19)0.0131 (18)
C1_30.049 (3)0.050 (3)0.039 (3)0.014 (2)0.017 (3)0.010 (2)
C2_30.048 (3)0.067 (3)0.050 (3)0.016 (3)0.019 (3)0.018 (3)
C3_30.048 (3)0.050 (3)0.053 (3)−0.003 (2)0.024 (3)0.009 (3)
C4_30.061 (4)0.088 (4)0.068 (4)0.004 (3)0.040 (3)0.021 (3)
C5_30.064 (5)0.082 (5)0.044 (4)0.001 (4)0.026 (4)0.023 (4)
C6_30.090 (6)0.079 (5)0.059 (5)0.007 (4)0.027 (4)0.026 (4)
C7_30.103 (6)0.078 (5)0.077 (5)−0.003 (5)0.013 (5)0.025 (4)
C8_30.137 (7)0.093 (6)0.090 (6)0.004 (6)0.025 (6)0.021 (5)
C9_30.150 (7)0.083 (6)0.085 (6)0.012 (6)0.009 (6)0.011 (5)
C10_30.161 (8)0.102 (7)0.097 (6)0.009 (7)0.026 (7)0.009 (6)
C11_30.152 (13)0.123 (12)0.113 (9)0.016 (10)0.004 (10)0.010 (8)
C4B_30.061 (4)0.088 (4)0.068 (4)0.004 (3)0.040 (3)0.021 (3)
C5B_30.075 (6)0.087 (6)0.063 (6)0.003 (6)0.034 (6)0.022 (6)
C6B_30.086 (7)0.077 (6)0.063 (7)0.003 (6)0.025 (6)0.022 (6)
C7B_30.107 (8)0.083 (7)0.081 (7)0.005 (7)0.015 (7)0.022 (6)
C8B_30.125 (8)0.076 (7)0.079 (7)0.011 (6)0.013 (6)0.020 (6)
C9B_30.146 (8)0.091 (7)0.094 (7)0.009 (7)0.021 (7)0.014 (7)
C10B_30.153 (8)0.097 (8)0.101 (7)0.009 (7)0.017 (7)0.015 (7)
C11B_30.158 (16)0.112 (15)0.119 (14)0.010 (15)0.004 (14)0.004 (13)
N1_40.055 (3)0.041 (2)0.033 (2)0.011 (2)0.013 (2)0.0071 (18)
N2_40.045 (2)0.045 (2)0.031 (2)0.0050 (18)0.0056 (18)0.0070 (18)
C1_40.066 (4)0.044 (3)0.037 (3)0.014 (3)0.018 (3)0.010 (2)
C2_40.076 (4)0.044 (3)0.034 (3)0.012 (3)0.008 (3)0.008 (2)
C3_40.061 (4)0.049 (3)0.032 (3)0.007 (3)0.000 (2)0.009 (2)
C4_40.092 (4)0.054 (3)0.042 (3)0.015 (3)0.008 (3)−0.001 (2)
C5_40.088 (5)0.054 (5)0.054 (6)0.019 (5)0.006 (5)−0.002 (4)
C6_40.090 (5)0.063 (5)0.057 (6)0.023 (5)0.013 (5)0.003 (5)
C7_40.085 (6)0.079 (5)0.064 (5)0.018 (5)0.013 (5)0.010 (5)
C8_40.079 (7)0.089 (7)0.078 (6)0.020 (6)0.009 (6)0.013 (6)
C9_40.088 (6)0.100 (7)0.096 (6)0.026 (7)0.003 (6)0.003 (7)
C10_40.091 (7)0.110 (9)0.114 (8)0.027 (8)0.003 (7)0.012 (8)
C11_40.113 (11)0.118 (13)0.145 (13)0.017 (11)−0.008 (11)0.005 (11)
C4B_40.092 (4)0.054 (3)0.042 (3)0.015 (3)0.008 (3)−0.001 (2)
C5B_40.088 (5)0.055 (5)0.054 (6)0.017 (5)0.006 (5)−0.002 (5)
C6B_40.091 (6)0.065 (5)0.060 (6)0.022 (5)0.010 (6)−0.001 (5)
C7B_40.093 (6)0.068 (5)0.068 (6)0.023 (5)0.007 (5)0.002 (5)
C8B_40.092 (6)0.086 (6)0.075 (5)0.021 (6)0.005 (6)0.000 (6)
C9B_40.092 (6)0.102 (8)0.104 (7)0.027 (7)0.002 (6)0.004 (7)
C10B_40.096 (7)0.110 (9)0.118 (8)0.021 (8)0.000 (7)0.007 (8)
C11B_40.117 (14)0.121 (14)0.148 (17)0.020 (12)−0.020 (13)0.009 (13)
N1_50.043 (3)0.061 (3)0.037 (2)−0.001 (2)0.007 (2)0.005 (2)
N2_50.048 (3)0.051 (2)0.039 (3)−0.003 (2)0.011 (2)0.004 (2)
C1_50.050 (4)0.080 (4)0.045 (3)−0.013 (3)0.002 (3)0.002 (3)
C2_50.066 (4)0.069 (4)0.053 (4)−0.020 (3)0.010 (3)−0.009 (3)
C3_50.059 (4)0.059 (3)0.058 (4)−0.017 (3)0.020 (3)0.005 (3)
C4_50.093 (5)0.097 (4)0.069 (4)−0.045 (4)0.021 (4)−0.019 (3)
C5_50.102 (6)0.108 (6)0.068 (6)−0.042 (5)0.013 (5)−0.021 (5)
C6_50.115 (7)0.125 (7)0.078 (7)−0.040 (6)0.003 (6)−0.023 (6)
C7_50.121 (7)0.147 (8)0.088 (7)−0.037 (7)0.004 (6)−0.025 (6)
C8_50.137 (8)0.175 (8)0.095 (8)−0.033 (7)0.003 (7)−0.036 (8)
C9_50.153 (10)0.190 (10)0.116 (9)−0.022 (9)−0.006 (8)−0.036 (9)
C10_50.160 (11)0.192 (11)0.112 (10)−0.030 (10)−0.010 (9)−0.031 (10)
C11_50.187 (18)0.201 (17)0.087 (14)−0.017 (16)−0.022 (13)−0.021 (14)
C4B_50.093 (5)0.097 (4)0.069 (4)−0.045 (4)0.021 (4)−0.019 (3)
C5B_50.107 (7)0.110 (7)0.082 (7)−0.043 (6)0.018 (6)−0.028 (6)
C6B_50.118 (7)0.124 (7)0.086 (7)−0.037 (6)0.004 (6)−0.024 (6)
C7B_50.115 (7)0.127 (8)0.087 (7)−0.038 (7)0.005 (6)−0.018 (7)
C8B_50.128 (7)0.152 (8)0.094 (8)−0.030 (7)0.000 (7)−0.033 (7)
C9B_50.131 (9)0.170 (9)0.085 (9)−0.023 (8)−0.007 (8)−0.041 (8)
C10B_50.138 (9)0.190 (9)0.101 (9)−0.024 (8)0.002 (8)−0.053 (8)
C11B_50.165 (16)0.188 (15)0.139 (16)−0.029 (14)−0.026 (14)−0.040 (14)
N1_60.040 (2)0.055 (3)0.039 (2)0.0123 (19)0.004 (2)0.009 (2)
N2_60.046 (2)0.056 (3)0.037 (2)0.021 (2)0.0098 (19)0.0143 (19)
C1_60.044 (3)0.077 (4)0.040 (3)0.016 (3)−0.005 (3)0.008 (3)
C2_60.047 (3)0.090 (4)0.047 (3)0.025 (3)0.005 (3)0.023 (3)
C3_60.049 (3)0.074 (4)0.044 (3)0.031 (3)0.011 (3)0.021 (3)
C4_60.060 (4)0.120 (6)0.060 (4)0.039 (4)−0.005 (3)0.028 (4)
C5_60.085 (6)0.193 (11)0.054 (5)0.062 (7)0.010 (4)0.052 (6)
C6_60.080 (6)0.144 (8)0.081 (6)0.023 (6)0.006 (5)0.066 (6)
C7_60.089 (7)0.160 (9)0.096 (7)0.044 (7)0.026 (5)0.064 (7)
C8_60.127 (10)0.151 (10)0.113 (8)−0.005 (8)0.022 (7)0.051 (8)
C9_60.182 (15)0.188 (15)0.185 (15)0.061 (13)0.086 (12)0.066 (12)
C10_60.29 (2)0.163 (14)0.167 (14)0.036 (16)0.083 (15)0.030 (12)
C11_60.40 (3)0.170 (14)0.23 (2)0.149 (19)0.13 (2)0.066 (14)
N1_70.030 (2)0.0346 (19)0.034 (2)0.0030 (15)0.0005 (16)0.0069 (16)
N2_70.037 (2)0.0295 (18)0.030 (2)0.0069 (15)0.0048 (16)0.0054 (15)
C1_70.036 (3)0.031 (2)0.038 (3)0.0010 (19)0.001 (2)−0.002 (2)
C2_70.048 (3)0.032 (2)0.035 (3)0.001 (2)−0.003 (2)0.000 (2)
C3_70.046 (3)0.031 (2)0.033 (3)0.013 (2)0.004 (2)−0.0011 (19)
C4_70.061 (4)0.032 (2)0.057 (4)0.004 (2)−0.004 (3)−0.009 (2)
C5_70.088 (4)0.032 (2)0.066 (4)0.001 (3)0.015 (3)−0.005 (2)
C6_70.100 (6)0.033 (5)0.076 (6)−0.001 (5)0.016 (6)−0.003 (5)
C7_70.116 (8)0.038 (5)0.082 (6)0.003 (6)0.019 (6)0.000 (5)
C8_70.133 (9)0.041 (5)0.097 (7)0.007 (6)0.014 (7)0.006 (5)
C9_70.144 (9)0.049 (5)0.106 (8)0.009 (7)0.016 (7)0.005 (6)
C10_70.159 (11)0.063 (6)0.116 (9)0.005 (8)0.011 (9)0.008 (7)
C11_70.198 (15)0.083 (10)0.121 (13)0.000 (11)0.018 (12)0.036 (10)
C5B_70.088 (4)0.032 (2)0.066 (4)0.001 (3)0.015 (3)−0.005 (2)
C6B_70.100 (6)0.035 (4)0.077 (6)−0.001 (5)0.017 (5)−0.009 (4)
C7B_70.117 (7)0.037 (4)0.083 (6)0.007 (5)0.022 (6)−0.002 (4)
C8B_70.136 (8)0.042 (4)0.099 (7)0.006 (6)0.014 (7)0.005 (5)
C9B_70.151 (9)0.048 (5)0.106 (8)0.007 (6)0.016 (7)0.007 (5)
C10B_70.159 (10)0.061 (6)0.116 (9)0.009 (7)0.010 (8)0.007 (6)
C11B_70.151 (12)0.076 (9)0.122 (11)0.021 (9)0.037 (11)−0.002 (8)
N1_80.030 (2)0.0331 (18)0.0256 (19)0.0106 (15)0.0057 (15)0.0024 (15)
N2_80.039 (2)0.0319 (19)0.032 (2)0.0050 (16)0.0089 (17)0.0050 (15)
C1_80.039 (3)0.035 (2)0.034 (3)0.0106 (19)0.007 (2)0.0038 (19)
C2_80.034 (3)0.043 (2)0.029 (2)0.007 (2)0.0068 (19)0.0041 (19)
C3_80.043 (3)0.040 (2)0.035 (3)0.003 (2)0.011 (2)0.010 (2)
C4_80.053 (3)0.052 (3)0.037 (3)0.013 (3)0.016 (2)0.005 (2)
C5_80.052 (3)0.056 (3)0.038 (3)0.016 (3)0.012 (2)0.009 (2)
C6_80.062 (4)0.058 (3)0.044 (3)0.015 (3)0.014 (3)0.003 (3)
C7_80.075 (4)0.057 (3)0.055 (4)0.017 (3)0.012 (3)−0.001 (3)
C8_80.078 (5)0.066 (4)0.071 (5)0.006 (3)0.007 (4)−0.002 (3)
C9_80.129 (7)0.057 (4)0.079 (5)0.019 (4)0.011 (5)−0.001 (4)
C10_80.135 (8)0.055 (4)0.120 (7)0.003 (5)0.006 (6)−0.005 (4)
C11_80.202 (13)0.062 (5)0.136 (9)0.013 (6)0.025 (9)0.004 (5)
N1_90.029 (2)0.0351 (19)0.034 (2)0.0043 (15)0.0024 (16)0.0066 (16)
N2_90.032 (2)0.0310 (18)0.030 (2)0.0047 (15)0.0026 (16)0.0042 (15)
C1_90.031 (2)0.040 (2)0.038 (3)0.0005 (19)−0.004 (2)0.002 (2)
C2_90.030 (2)0.048 (3)0.032 (3)0.006 (2)−0.0002 (19)0.003 (2)
C3_90.039 (3)0.047 (3)0.032 (3)0.012 (2)−0.001 (2)0.011 (2)
C4_90.042 (3)0.063 (3)0.037 (3)0.008 (2)−0.007 (2)0.000 (2)
C5_90.044 (3)0.078 (4)0.042 (3)0.004 (3)−0.012 (3)−0.004 (3)
C6_90.051 (4)0.086 (4)0.045 (3)0.008 (3)0.005 (3)−0.010 (3)
C7_90.055 (4)0.082 (4)0.054 (4)0.016 (3)−0.001 (3)−0.006 (3)
C8_90.073 (5)0.080 (5)0.068 (4)0.020 (4)0.000 (4)−0.003 (4)
C9_90.078 (5)0.084 (5)0.072 (5)0.021 (4)0.000 (4)0.001 (4)
C10_90.113 (7)0.086 (6)0.106 (7)0.021 (5)0.015 (6)0.009 (5)
C11_90.147 (10)0.088 (6)0.167 (11)0.010 (7)0.010 (9)0.020 (7)
N1_100.044 (2)0.035 (2)0.030 (2)0.0065 (17)0.0111 (18)0.0061 (17)
N2_100.042 (2)0.037 (2)0.029 (2)0.0074 (17)0.0059 (17)0.0089 (16)
C1_100.053 (3)0.043 (3)0.035 (3)0.005 (2)0.016 (2)0.010 (2)
C2_100.071 (4)0.032 (2)0.030 (3)0.008 (2)0.010 (2)0.009 (2)
C3_100.055 (3)0.044 (3)0.035 (3)0.014 (2)0.007 (2)0.014 (2)
C4_100.103 (5)0.042 (3)0.047 (3)0.007 (3)0.013 (3)0.018 (2)
C5_100.118 (8)0.046 (4)0.063 (5)0.002 (5)0.006 (6)0.019 (4)
C6_100.132 (9)0.053 (5)0.089 (6)0.002 (6)0.004 (7)0.019 (5)
C7_100.145 (9)0.058 (5)0.119 (7)−0.003 (7)0.002 (8)0.019 (5)
C8_100.161 (10)0.069 (6)0.149 (8)−0.006 (8)0.005 (9)0.031 (6)
C9_100.177 (11)0.100 (7)0.175 (9)−0.011 (9)−0.001 (9)0.021 (7)
C10_100.189 (12)0.128 (8)0.186 (10)−0.010 (10)−0.003 (10)0.021 (9)
C11_100.185 (17)0.125 (12)0.190 (15)0.020 (14)0.022 (15)0.016 (13)
C4B_100.103 (5)0.042 (3)0.047 (3)0.007 (3)0.013 (3)0.018 (2)
C5B_100.119 (8)0.041 (4)0.063 (5)0.005 (5)0.006 (6)0.019 (4)
C6B_100.135 (9)0.048 (5)0.086 (6)0.000 (6)0.003 (7)0.025 (5)
C7B_100.153 (9)0.057 (5)0.117 (7)−0.002 (7)−0.004 (8)0.025 (5)
C8B_100.167 (10)0.077 (6)0.147 (8)−0.010 (8)−0.006 (9)0.033 (6)
C9B_100.185 (11)0.102 (7)0.174 (9)−0.009 (10)−0.003 (10)0.028 (8)
C10B_100.189 (12)0.121 (8)0.179 (10)−0.006 (10)0.000 (10)0.028 (8)
C11B_100.187 (17)0.139 (13)0.179 (15)−0.034 (15)0.012 (16)0.007 (13)
N1_110.040 (2)0.036 (2)0.037 (2)0.0036 (17)0.0145 (18)0.0031 (17)
N2_110.034 (2)0.036 (2)0.036 (2)0.0018 (16)0.0015 (17)0.0117 (17)
C1_110.041 (3)0.049 (3)0.040 (3)−0.002 (2)0.016 (2)0.008 (2)
C2_110.029 (2)0.036 (2)0.049 (3)−0.0006 (19)0.006 (2)0.012 (2)
C3_110.038 (3)0.043 (3)0.041 (3)−0.011 (2)−0.003 (2)0.009 (2)
C4_110.037 (3)0.046 (3)0.055 (3)−0.003 (2)0.010 (2)0.014 (2)
C5_110.044 (3)0.047 (3)0.058 (3)−0.001 (2)0.014 (3)0.009 (3)
C6_110.046 (3)0.045 (3)0.061 (4)−0.002 (2)0.015 (3)0.010 (3)
C7_110.059 (4)0.046 (3)0.067 (4)0.003 (3)0.005 (3)0.015 (3)
C8_110.064 (4)0.047 (3)0.072 (4)−0.005 (3)0.011 (3)0.018 (3)
C9_110.088 (5)0.054 (3)0.061 (4)−0.001 (3)0.001 (4)0.015 (3)
C10_110.103 (6)0.061 (4)0.082 (5)−0.025 (4)0.000 (4)0.026 (4)
C11_110.178 (10)0.055 (4)0.100 (6)−0.020 (5)−0.010 (6)0.033 (4)
N1_120.040 (2)0.036 (2)0.028 (2)0.0093 (17)0.0043 (17)0.0047 (16)
N2_120.034 (2)0.0326 (19)0.033 (2)0.0080 (15)0.0045 (17)0.0063 (16)
C1_120.052 (3)0.036 (2)0.032 (3)0.019 (2)0.002 (2)0.0089 (19)
C2_120.033 (2)0.030 (2)0.043 (3)0.0055 (18)0.005 (2)0.0068 (19)
C3_120.043 (3)0.030 (2)0.035 (3)0.0158 (19)0.000 (2)0.0007 (18)
C4_120.037 (3)0.031 (2)0.044 (3)0.0077 (19)0.002 (2)0.005 (2)
C5_120.041 (3)0.034 (2)0.059 (3)0.006 (2)0.008 (2)0.012 (2)
C6_120.041 (3)0.036 (2)0.069 (4)0.009 (2)0.011 (3)0.014 (2)
C7_120.040 (3)0.032 (2)0.090 (4)0.006 (2)0.009 (3)0.014 (3)
C8_120.045 (3)0.034 (3)0.085 (4)0.006 (2)0.009 (3)0.014 (3)
C9_120.044 (3)0.031 (2)0.077 (4)0.005 (2)0.012 (3)0.013 (2)
C10_120.051 (3)0.034 (3)0.073 (4)0.005 (2)0.012 (3)0.017 (2)
C11_120.065 (4)0.038 (3)0.082 (4)0.005 (3)0.007 (3)0.022 (3)
N1_130.050 (3)0.050 (2)0.039 (2)0.008 (2)0.002 (2)0.012 (2)
C1_130.054 (3)0.055 (3)0.054 (3)0.011 (3)0.003 (3)0.015 (3)
C2_130.068 (4)0.091 (5)0.056 (4)0.032 (4)−0.002 (3)0.015 (3)
C3_130.099 (6)0.090 (5)0.063 (4)0.049 (4)0.012 (4)0.016 (4)
C4_130.132 (9)0.157 (9)0.089 (6)0.092 (8)0.019 (6)0.024 (6)
C5_130.063 (4)0.054 (3)0.055 (4)0.004 (3)0.006 (3)0.013 (3)
C6_130.052 (4)0.078 (4)0.053 (4)0.005 (3)−0.004 (3)0.016 (3)
C7_130.075 (5)0.077 (4)0.082 (5)−0.002 (4)0.005 (4)0.023 (4)
C8_130.062 (5)0.120 (7)0.099 (6)−0.007 (4)−0.018 (4)0.036 (5)
C9_130.052 (3)0.055 (3)0.049 (3)0.013 (3)0.006 (3)0.013 (3)
C10_130.071 (4)0.065 (4)0.046 (3)0.020 (3)0.016 (3)0.024 (3)
C11_130.133 (7)0.088 (5)0.049 (4)0.049 (5)0.028 (4)0.021 (4)
C12_130.162 (9)0.083 (5)0.068 (5)0.046 (6)0.031 (6)0.014 (4)
C13_130.052 (3)0.062 (3)0.043 (3)0.010 (3)0.002 (3)0.011 (3)
C14_130.049 (3)0.064 (3)0.044 (3)0.012 (3)0.012 (3)0.010 (3)
C15_130.060 (4)0.064 (3)0.038 (3)−0.002 (3)0.007 (3)0.013 (3)
C16_130.089 (5)0.058 (4)0.053 (4)0.014 (3)−0.003 (3)0.016 (3)
N1_140.042 (4)0.052 (4)0.049 (4)0.012 (4)0.005 (4)0.010 (3)
C1_140.044 (5)0.053 (4)0.050 (5)0.009 (4)0.009 (4)0.006 (4)
C2_140.042 (5)0.057 (5)0.055 (5)0.013 (4)0.008 (4)0.004 (4)
C3_140.046 (5)0.059 (5)0.046 (5)0.020 (5)0.008 (5)0.005 (4)
C4_140.055 (6)0.056 (5)0.055 (6)0.014 (5)0.006 (5)0.008 (5)
C5_140.040 (4)0.053 (4)0.051 (4)0.011 (4)0.005 (4)0.005 (4)
C6_140.049 (5)0.057 (5)0.050 (5)0.020 (4)0.001 (4)0.000 (4)
C7_140.049 (6)0.055 (6)0.053 (6)0.014 (5)0.007 (5)−0.001 (5)
C8_140.053 (7)0.062 (7)0.063 (7)0.011 (6)0.011 (6)0.007 (6)
C9_140.043 (4)0.055 (4)0.049 (4)0.009 (4)0.009 (4)0.009 (4)
C10_140.045 (5)0.063 (5)0.049 (5)0.002 (4)0.012 (4)0.007 (4)
C11_140.049 (6)0.062 (6)0.055 (6)0.008 (5)0.009 (5)0.010 (5)
C12_140.046 (6)0.063 (7)0.048 (6)0.003 (5)0.005 (5)0.008 (5)
C13_140.042 (5)0.054 (5)0.048 (5)0.008 (4)0.003 (4)0.009 (4)
C14_140.050 (6)0.052 (5)0.053 (5)0.015 (5)−0.001 (5)0.008 (4)
C15_140.057 (6)0.059 (6)0.062 (6)0.002 (5)−0.009 (5)0.009 (5)
C16_140.058 (6)0.055 (6)0.061 (6)0.002 (5)0.000 (6)0.012 (5)
N1_150.058 (4)0.102 (5)0.091 (5)0.020 (4)0.011 (4)0.017 (5)
C1_150.057 (4)0.102 (6)0.091 (5)0.023 (5)0.012 (4)0.013 (5)
C2_150.050 (5)0.102 (6)0.084 (6)0.026 (5)0.011 (5)0.013 (6)
C3_150.053 (6)0.101 (7)0.085 (7)0.026 (6)0.008 (6)0.015 (6)
C4_150.053 (7)0.104 (8)0.084 (7)0.026 (7)0.010 (7)0.012 (7)
C5_150.059 (5)0.100 (6)0.092 (5)0.021 (5)0.012 (5)0.015 (5)
C6_150.058 (5)0.097 (6)0.088 (6)0.022 (5)0.010 (5)0.018 (6)
C7_150.057 (6)0.096 (7)0.085 (7)0.022 (6)0.013 (6)0.018 (6)
C8_150.059 (7)0.094 (7)0.084 (7)0.023 (7)0.009 (7)0.018 (7)
C9_150.059 (5)0.102 (6)0.090 (5)0.019 (5)0.012 (4)0.019 (5)
C10_150.059 (5)0.103 (6)0.090 (5)0.021 (5)0.010 (5)0.018 (5)
C11_150.060 (6)0.102 (7)0.086 (6)0.020 (6)0.010 (6)0.023 (6)
C12_150.059 (7)0.102 (8)0.085 (7)0.022 (7)0.007 (7)0.022 (7)
C13_150.062 (5)0.105 (6)0.094 (5)0.020 (5)0.012 (4)0.016 (5)
C14_150.065 (5)0.105 (6)0.096 (6)0.020 (5)0.012 (5)0.018 (5)
C15_150.065 (6)0.108 (7)0.097 (7)0.019 (6)0.014 (6)0.017 (7)
C16_150.067 (7)0.109 (8)0.100 (8)0.020 (7)0.012 (7)0.017 (8)
N1B_150.058 (4)0.101 (5)0.091 (5)0.021 (4)0.011 (4)0.018 (5)
C1B_150.062 (5)0.106 (6)0.095 (5)0.020 (5)0.010 (4)0.015 (5)
C2B_150.065 (5)0.106 (6)0.095 (6)0.018 (5)0.009 (5)0.018 (5)
C3B_150.066 (6)0.106 (7)0.098 (7)0.017 (6)0.008 (6)0.020 (7)
C4B_150.063 (7)0.104 (8)0.099 (8)0.018 (7)0.010 (7)0.022 (7)
C5B_150.059 (5)0.101 (6)0.092 (5)0.022 (5)0.012 (5)0.016 (5)
C6B_150.060 (6)0.097 (6)0.088 (6)0.018 (6)0.012 (5)0.018 (6)
C7B_150.058 (6)0.096 (7)0.085 (7)0.019 (6)0.012 (6)0.018 (6)
C8B_150.062 (7)0.098 (7)0.086 (7)0.017 (7)0.009 (7)0.018 (7)
C9B_150.061 (4)0.102 (5)0.091 (5)0.021 (4)0.010 (4)0.017 (5)
C10B_150.060 (5)0.103 (6)0.090 (6)0.019 (5)0.011 (5)0.019 (5)
C11B_150.059 (6)0.103 (7)0.086 (6)0.021 (6)0.009 (6)0.024 (6)
C12B_150.059 (7)0.102 (8)0.086 (7)0.023 (7)0.007 (7)0.023 (7)
C13B_150.056 (5)0.102 (6)0.090 (5)0.022 (5)0.011 (4)0.014 (5)
C14B_150.051 (5)0.100 (6)0.083 (6)0.022 (5)0.014 (5)0.017 (6)
C15B_150.051 (6)0.101 (7)0.083 (7)0.024 (6)0.014 (6)0.014 (6)
C16B_150.052 (7)0.101 (8)0.082 (7)0.029 (7)0.009 (7)0.015 (7)
Geometric parameters (Å, º) top
Ni1_16—N1_12.015 (4)C1_8—H1_80.9500
Ni1_16—N2_22.026 (4)C2_8—C3_81.383 (6)
Ni1_16—N2_62.026 (4)C2_8—C4_81.509 (6)
Ni1_16—O2_162.165 (3)C3_8—H3_80.9500
Ni1_16—O3_16i2.169 (3)C4_8—C5_81.517 (7)
Ni1_16—O1_162.197 (3)C4_8—H4A_80.9900
Ni1_16—Ni2_162.975 (2)C4_8—H4B_80.9900
Ni1_16—Ni3_16i2.9842 (16)C5_8—C6_81.509 (7)
Ni1_16—Ni4_162.9876 (17)C5_8—H5A_80.9900
Ni2_16—N1_22.020 (4)C5_8—H5B_80.9900
Ni2_16—N2_32.024 (4)C6_8—C7_81.518 (7)
Ni2_16—N2_5i2.026 (5)C6_8—H6A_80.9900
Ni2_16—O3_16i2.154 (3)C6_8—H6B_80.9900
Ni2_16—O1_162.174 (3)C7_8—C8_81.495 (8)
Ni2_16—O2_16i2.192 (3)C7_8—H7A_80.9900
Ni2_16—Ni4_16i2.9887 (16)C7_8—H7B_80.9900
Ni3_16—N1_32.022 (4)C8_8—C9_81.522 (8)
Ni3_16—N1_42.028 (4)C8_8—H8A_80.9900
Ni3_16—N2_1i2.042 (4)C8_8—H8B_80.9900
Ni3_16—O2_16i2.158 (3)C9_8—C10_81.501 (10)
Ni3_16—O1_162.173 (3)C9_8—H9A_80.9900
Ni3_16—O3_162.191 (3)C9_8—H9B_80.9900
Ni3_16—Ni4_162.983 (2)C10_8—C11_81.523 (10)
Ni4_16—N1_52.014 (4)C10_8—H10A_80.9900
Ni4_16—N2_42.023 (4)C10_8—H10B_80.9900
Ni4_16—N1_62.025 (4)C11_8—H11A_80.9800
Ni4_16—O1_162.157 (3)C11_8—H11B_80.9800
Ni4_16—O3_162.168 (3)C11_8—H11C_80.9800
Ni4_16—O2_162.196 (3)N1_9—C1_91.333 (5)
Ni5_16—N2_72.018 (4)N1_9—N2_91.356 (5)
Ni5_16—N2_12ii2.019 (4)N2_9—C3_91.343 (6)
Ni5_16—N1_82.042 (4)C1_9—C2_91.393 (6)
Ni5_16—O6_162.156 (3)C1_9—H1_90.9500
Ni5_16—O5_16ii2.183 (3)C2_9—C3_91.384 (6)
Ni5_16—O4_162.187 (3)C2_9—C4_91.508 (6)
Ni5_16—Ni8_162.9859 (19)C3_9—H3_90.9500
Ni5_16—Ni6_162.9899 (16)C4_9—C5_91.544 (7)
Ni6_16—N2_82.018 (4)C4_9—H4A_90.9900
Ni6_16—N1_112.023 (4)C4_9—H4B_90.9900
Ni6_16—N1_102.035 (4)C5_9—C6_91.512 (8)
Ni6_16—O6_16ii2.173 (3)C5_9—H5A_90.9900
Ni6_16—O5_16ii2.177 (3)C5_9—H5B_90.9900
Ni6_16—O4_162.180 (3)C6_9—C7_91.508 (8)
Ni6_16—Ni8_16ii2.9772 (17)C6_9—H6A_90.9900
Ni6_16—Ni7_162.9910 (19)C6_9—H6B_90.9900
Ni7_16—N1_122.027 (4)C7_9—C8_91.504 (8)
Ni7_16—N2_92.031 (4)C7_9—H7A_90.9900
Ni7_16—N2_102.031 (4)C7_9—H7B_90.9900
Ni7_16—O4_162.159 (3)C8_9—C9_91.513 (9)
Ni7_16—O5_162.178 (3)C8_9—H8A_90.9900
Ni7_16—O6_16ii2.184 (3)C8_9—H8B_90.9900
Ni7_16—Ni8_162.9929 (16)C9_9—C10_91.513 (9)
Ni8_16—N2_11ii2.012 (4)C9_9—H9A_90.9900
Ni8_16—N1_72.017 (4)C9_9—H9B_90.9900
Ni8_16—N1_92.037 (4)C10_9—C11_91.497 (11)
Ni8_16—O6_162.172 (3)C10_9—H10A_90.9900
Ni8_16—O4_162.178 (3)C10_9—H10B_90.9900
Ni8_16—O5_162.179 (3)C11_9—H11A_90.9800
O1_16—H1_160.824 (16)C11_9—H11B_90.9800
O2_16—H2_160.824 (16)C11_9—H11C_90.9800
O3_16—H3_160.826 (16)N1_10—C1_101.341 (6)
O4_16—H4_160.827 (16)N1_10—N2_101.350 (5)
O5_16—H5_160.811 (16)N2_10—C3_101.340 (6)
O6_16—H6_160.833 (16)C1_10—C2_101.379 (7)
N1_1—C1_11.335 (6)C1_10—H1_100.9500
N1_1—N2_11.344 (6)C2_10—C3_101.382 (7)
N2_1—C3_11.339 (6)C2_10—C4B_101.512 (6)
C1_1—C2_11.375 (7)C2_10—C4_101.512 (6)
C1_1—H1_10.9500C3_10—H3_100.9500
C2_1—C3_11.372 (7)C4_10—C5_101.527 (13)
C2_1—C4_11.521 (7)C4_10—H4A_100.9900
C3_1—H3_10.9500C4_10—H4B_100.9900
C4_1—C5_11.494 (8)C5_10—C6_101.521 (14)
C4_1—H4A_10.9900C5_10—H5A_100.9900
C4_1—H4B_10.9900C5_10—H5B_100.9900
C5_1—C6_11.513 (8)C6_10—C7_101.495 (14)
C5_1—H5A_10.9900C6_10—H6A_100.9900
C5_1—H5B_10.9900C6_10—H6B_100.9900
C6_1—C7_11.518 (10)C7_10—C8_101.515 (15)
C6_1—H6A_10.9900C7_10—H7A_100.9900
C6_1—H6B_10.9900C7_10—H7B_100.9900
C7_1—C8_11.499 (9)C8_10—C9_101.481 (15)
C7_1—H7A_10.9900C8_10—H8A_100.9900
C7_1—H7B_10.9900C8_10—H8B_100.9900
C8_1—C9_11.500 (11)C9_10—C10_101.566 (17)
C8_1—H8A_10.9900C9_10—H9A_100.9900
C8_1—H8B_10.9900C9_10—H9B_100.9900
C9_1—C10_11.522 (12)C10_10—C11_101.546 (17)
C9_1—H9A_10.9900C10_10—H10A_100.9900
C9_1—H9B_10.9900C10_10—H10B_100.9900
C10_1—C11_11.438 (13)C11_10—H11A_100.9800
C10_1—H10A_10.9900C11_10—H11B_100.9800
C10_1—H10B_10.9900C11_10—H11C_100.9800
C11_1—H11A_10.9800C4B_10—C5B_101.510 (14)
C11_1—H11B_10.9800C4B_10—H4BA_100.9900
C11_1—H11C_10.9800C4B_10—H4BB_100.9900
N1_2—C1_21.338 (6)C5B_10—C6B_101.515 (14)
N1_2—N2_21.362 (6)C5B_10—H5BA_100.9900
N2_2—C3_21.355 (6)C5B_10—H5BB_100.9900
C1_2—C2_21.381 (8)C6B_10—C7B_101.497 (15)
C1_2—H1_20.9500C6B_10—H6BA_100.9900
C2_2—C3_21.380 (8)C6B_10—H6BB_100.9900
C2_2—C4_21.501 (7)C7B_10—C8B_101.491 (15)
C3_2—H3_20.9500C7B_10—H7BA_100.9900
C4_2—C5_21.471 (8)C7B_10—H7BB_100.9900
C4_2—H4A_20.9900C8B_10—C9B_101.494 (16)
C4_2—H4B_20.9900C8B_10—H8BA_100.9900
C5_2—C6_21.500 (7)C8B_10—H8BB_100.9900
C5_2—H5A_20.9900C9B_10—C10B_101.617 (17)
C5_2—H5B_20.9900C9B_10—H9BA_100.9900
C6_2—C7_21.476 (8)C9B_10—H9BB_100.9900
C6_2—H6A_20.9900C10B_10—C11B_101.529 (17)
C6_2—H6B_20.9900C10B_10—H10C_100.9900
C7_2—C8_21.491 (7)C10B_10—H10D_100.9900
C7_2—H7A_20.9900C11B_10—H11D_100.9800
C7_2—H7B_20.9900C11B_10—H11E_100.9800
C8_2—C9_21.464 (8)C11B_10—H11F_100.9800
C8_2—H8A_20.9900N1_11—C1_111.339 (6)
C8_2—H8B_20.9900N1_11—N2_111.358 (5)
C9_2—C10_21.487 (8)N2_11—C3_111.345 (6)
C9_2—H9A_20.9900C1_11—C2_111.379 (6)
C9_2—H9B_20.9900C1_11—H1_110.9500
C10_2—C11_21.445 (9)C2_11—C3_111.377 (6)
C10_2—H10A_20.9900C2_11—C4_111.516 (6)
C10_2—H10B_20.9900C3_11—H3_110.9500
C11_2—H11A_20.9800C4_11—C5_111.521 (7)
C11_2—H11B_20.9800C4_11—H4A_110.9900
C11_2—H11C_20.9800C4_11—H4B_110.9900
N1_3—C1_31.344 (6)C5_11—C6_111.512 (6)
N1_3—N2_31.358 (5)C5_11—H5A_110.9900
N2_3—C3_31.332 (6)C5_11—H5B_110.9900
C1_3—C2_31.381 (7)C6_11—C7_111.515 (7)
C1_3—H1_30.9500C6_11—H6A_110.9900
C2_3—C3_31.385 (7)C6_11—H6B_110.9900
C2_3—C4B_31.513 (7)C7_11—C8_111.511 (7)
C2_3—C4_31.513 (7)C7_11—H7A_110.9900
C3_3—H3_30.9500C7_11—H7B_110.9900
C4_3—C5_31.491 (10)C8_11—C9_111.517 (8)
C4_3—H4A_30.9900C8_11—H8A_110.9900
C4_3—H4B_30.9900C8_11—H8B_110.9900
C5_3—C6_31.533 (11)C9_11—C10_111.512 (8)
C5_3—H5A_30.9900C9_11—H9A_110.9900
C5_3—H5B_30.9900C9_11—H9B_110.9900
C6_3—C7_31.437 (11)C10_11—C11_111.503 (9)
C6_3—H6A_30.9900C10_11—H10A_110.9900
C6_3—H6B_30.9900C10_11—H10B_110.9900
C7_3—C8_31.495 (13)C11_11—H11A_110.9800
C7_3—H7A_30.9900C11_11—H11B_110.9800
C7_3—H7B_30.9900C11_11—H11C_110.9800
C8_3—C9_31.539 (13)N1_12—C1_121.342 (6)
C8_3—H8A_30.9900N1_12—N2_121.361 (5)
C8_3—H8B_30.9900N2_12—C3_121.340 (5)
C9_3—C10_31.530 (14)C1_12—C2_121.380 (6)
C9_3—H9A_30.9900C1_12—H1_120.9500
C9_3—H9B_30.9900C2_12—C3_121.384 (6)
C10_3—C11_31.476 (14)C2_12—C4_121.502 (6)
C10_3—H10A_30.9900C3_12—H3_120.9500
C10_3—H10B_30.9900C4_12—C5_121.524 (6)
C11_3—H11A_30.9800C4_12—H4A_120.9900
C11_3—H11B_30.9800C4_12—H4B_120.9900
C11_3—H11C_30.9800C5_12—C6_121.527 (6)
C4B_3—C5B_31.474 (16)C5_12—H5A_120.9900
C4B_3—H4BA_30.9900C5_12—H5B_120.9900
C4B_3—H4BB_30.9900C6_12—C7_121.527 (6)
C5B_3—C6B_31.478 (16)C6_12—H6A_120.9900
C5B_3—H5BA_30.9900C6_12—H6B_120.9900
C5B_3—H5BB_30.9900C7_12—C8_121.520 (6)
C6B_3—C7B_31.466 (16)C7_12—H7A_120.9900
C6B_3—H6BA_30.9900C7_12—H7B_120.9900
C6B_3—H6BB_30.9900C8_12—C9_121.521 (6)
C7B_3—C8B_31.508 (17)C8_12—H8A_120.9900
C7B_3—H7BA_30.9900C8_12—H8B_120.9900
C7B_3—H7BB_30.9900C9_12—C10_121.520 (6)
C8B_3—C9B_31.530 (17)C9_12—H9A_120.9900
C8B_3—H8BA_30.9900C9_12—H9B_120.9900
C8B_3—H8BB_30.9900C10_12—C11_121.509 (7)
C9B_3—C10B_31.513 (18)C10_12—H10A_120.9900
C9B_3—H9BA_30.9900C10_12—H10B_120.9900
C9B_3—H9BB_30.9900C11_12—H11A_120.9800
C10B_3—C11B_31.479 (18)C11_12—H11B_120.9800
C10B_3—H10C_30.9900C11_12—H11C_120.9800
C10B_3—H10D_30.9900N1_13—C5_131.505 (7)
C11B_3—H11D_30.9800N1_13—C9_131.516 (6)
C11B_3—H11E_30.9800N1_13—C1_131.533 (7)
C11B_3—H11F_30.9800N1_13—C13_131.540 (7)
N1_4—C1_41.349 (6)C1_13—C2_131.488 (8)
N1_4—N2_41.365 (6)C1_13—H1A_130.9900
N2_4—C3_41.344 (6)C1_13—H1B_130.9900
C1_4—C2_41.384 (7)C2_13—C3_131.508 (9)
C1_4—H1_40.9500C2_13—H2A_130.9900
C2_4—C3_41.392 (7)C2_13—H2B_130.9900
C2_4—C4B_41.511 (7)C3_13—C4_131.462 (9)
C2_4—C4_41.511 (7)C3_13—H3A_130.9900
C3_4—H3_40.9500C3_13—H3B_130.9900
C4_4—C5_41.533 (14)C4_13—H4A_130.9800
C4_4—H4A_40.9900C4_13—H4B_130.9800
C4_4—H4B_40.9900C4_13—H4C_130.9800
C5_4—C6_41.520 (15)C5_13—C6_131.521 (8)
C5_4—H5A_40.9900C5_13—H5A_130.9900
C5_4—H5B_40.9900C5_13—H5B_130.9900
C6_4—C7_41.527 (14)C6_13—C7_131.508 (8)
C6_4—H6A_40.9900C6_13—H6A_130.9900
C6_4—H6B_40.9900C6_13—H6B_130.9900
C7_4—C8_41.520 (14)C7_13—C8_131.511 (10)
C7_4—H7A_40.9900C7_13—H7A_130.9900
C7_4—H7B_40.9900C7_13—H7B_130.9900
C8_4—C9_41.505 (15)C8_13—H8A_130.9800
C8_4—H8A_40.9900C8_13—H8B_130.9800
C8_4—H8B_40.9900C8_13—H8C_130.9800
C9_4—C10_41.522 (15)C9_13—C10_131.516 (7)
C9_4—H9A_40.9900C9_13—H9A_130.9900
C9_4—H9B_40.9900C9_13—H9B_130.9900
C10_4—C11_41.519 (16)C10_13—C11_131.495 (8)
C10_4—H10A_40.9900C10_13—H10A_130.9900
C10_4—H10B_40.9900C10_13—H10B_130.9900
C11_4—H11A_40.9800C11_13—C12_131.466 (10)
C11_4—H11B_40.9800C11_13—H11A_130.9900
C11_4—H11C_40.9800C11_13—H11B_130.9900
C4B_4—C5B_41.514 (14)C12_13—H12A_130.9800
C4B_4—H4BA_40.9900C12_13—H12B_130.9800
C4B_4—H4BB_40.9900C12_13—H12C_130.9800
C5B_4—C6B_41.519 (15)C13_13—C14_131.530 (7)
C5B_4—H5BA_40.9900C13_13—H13A_130.9900
C5B_4—H5BB_40.9900C13_13—H13B_130.9900
C6B_4—C7B_41.498 (14)C14_13—C15_131.490 (8)
C6B_4—H6BA_40.9900C14_13—H14A_130.9900
C6B_4—H6BB_40.9900C14_13—H14B_130.9900
C7B_4—C8B_41.500 (14)C15_13—C16_131.518 (8)
C7B_4—H7BA_40.9900C15_13—H15A_130.9900
C7B_4—H7BB_40.9900C15_13—H15B_130.9900
C8B_4—C9B_41.525 (15)C16_13—H16A_130.9800
C8B_4—H8BA_40.9900C16_13—H16B_130.9800
C8B_4—H8BB_40.9900C16_13—H16C_130.9800
C9B_4—C10B_41.522 (15)N1_14—C5_141.518 (14)
C9B_4—H9BA_40.9900N1_14—C13_141.521 (9)
C9B_4—H9BB_40.9900N1_14—C9_141.521 (13)
C10B_4—C11B_41.513 (16)N1_14—C1_141.524 (13)
C10B_4—H10C_40.9900C1_14—C2_141.512 (15)
C10B_4—H10D_40.9900C1_14—H1A_140.9900
C11B_4—H11D_40.9800C1_14—H1B_140.9900
C11B_4—H11E_40.9800C2_14—C3_141.505 (13)
C11B_4—H11F_40.9800C2_14—H2A_140.9900
N1_5—C1_51.346 (7)C2_14—H2B_140.9900
N1_5—N2_51.357 (6)C3_14—C4_141.502 (14)
N2_5—C3_51.342 (6)C3_14—H3A_140.9900
C1_5—C2_51.373 (8)C3_14—H3B_140.9900
C1_5—H1_50.9500C4_14—H4A_140.9800
C2_5—C3_51.400 (8)C4_14—H4B_140.9800
C2_5—C4B_51.516 (8)C4_14—H4C_140.9800
C2_5—C4_51.516 (8)C5_14—C6_141.507 (13)
C3_5—H3_50.9500C5_14—H5A_140.9900
C4_5—C5_51.495 (13)C5_14—H5B_140.9900
C4_5—H4A_50.9900C6_14—C7_141.510 (14)
C4_5—H4B_50.9900C6_14—H6A_140.9900
C5_5—C6_51.507 (15)C6_14—H6B_140.9900
C5_5—H5A_50.9900C7_14—C8_141.542 (15)
C5_5—H5B_50.9900C7_14—H7A_140.9900
C6_5—C7_51.500 (16)C7_14—H7B_140.9900
C6_5—H6A_50.9900C8_14—H8A_140.9800
C6_5—H6B_50.9900C8_14—H8B_140.9800
C7_5—C8_51.481 (16)C8_14—H8C_140.9800
C7_5—H7A_50.9900C9_14—C10_141.485 (13)
C7_5—H7B_50.9900C9_14—H9A_140.9900
C8_5—C9_51.434 (17)C9_14—H9B_140.9900
C8_5—H8A_50.9900C10_14—C11_141.508 (15)
C8_5—H8B_50.9900C10_14—H10A_140.9900
C9_5—C10_51.610 (16)C10_14—H10B_140.9900
C9_5—H9A_50.9900C11_14—C12_141.531 (15)
C9_5—H9B_50.9900C11_14—H11A_140.9900
C10_5—C11_51.487 (17)C11_14—H11B_140.9900
C10_5—H10A_50.9900C12_14—H12A_140.9800
C10_5—H10B_50.9900C12_14—H12B_140.9800
C11_5—H11A_50.9800C12_14—H12C_140.9800
C11_5—H11B_50.9800C13_14—C14_141.544 (16)
C11_5—H11C_50.9800C13_14—H13A_140.9900
C4B_5—C5B_51.554 (15)C13_14—H13B_140.9900
C4B_5—H4BA_50.9900C14_14—C15_141.473 (15)
C4B_5—H4BB_50.9900C14_14—H14A_140.9900
C5B_5—C6B_51.509 (15)C14_14—H14B_140.9900
C5B_5—H5BA_50.9900C15_14—C16_141.527 (15)
C5B_5—H5BB_50.9900C15_14—H15A_140.9900
C6B_5—C7B_51.508 (17)C15_14—H15B_140.9900
C6B_5—H6BA_50.9900C16_14—H16A_140.9800
C6B_5—H6BB_50.9900C16_14—H16B_140.9800
C7B_5—C8B_51.488 (16)C16_14—H16C_140.9800
C7B_5—H7BA_50.9900N1_15—C5_151.510 (16)
C7B_5—H7BB_50.9900N1_15—C13_151.522 (16)
C8B_5—C9B_51.476 (17)N1_15—C1_151.524 (16)
C8B_5—H8BA_50.9900N1_15—C9_151.524 (16)
C8B_5—H8BB_50.9900C1_15—C2_151.51 (2)
C9B_5—C10B_51.564 (17)C1_15—H1A_150.9900
C9B_5—H9BA_50.9900C1_15—H1B_150.9900
C9B_5—H9BB_50.9900C2_15—C3_151.48 (2)
C10B_5—C11B_51.498 (17)C2_15—H2A_150.9900
C10B_5—H10C_50.9900C2_15—H2B_150.9900
C10B_5—H10D_50.9900C3_15—C4_151.52 (2)
C11B_5—H11D_50.9800C3_15—H3A_150.9900
C11B_5—H11E_50.9800C3_15—H3B_150.9900
C11B_5—H11F_50.9800C4_15—H4A_150.9800
N1_6—C1_61.340 (6)C4_15—H4B_150.9800
N1_6—N2_61.350 (6)C4_15—H4C_150.9800
N2_6—C3_61.343 (6)C5_15—C6_151.52 (2)
C1_6—C2_61.378 (7)C5_15—H5A_150.9900
C1_6—H1_60.9500C5_15—H5B_150.9900
C2_6—C3_61.379 (8)C6_15—C7_151.51 (2)
C2_6—C4_61.509 (7)C6_15—H6A_150.9900
C3_6—H3_60.9500C6_15—H6B_150.9900
C4_6—C5_61.513 (9)C7_15—C8_151.48 (2)
C4_6—H4A_60.9900C7_15—H7A_150.9900
C4_6—H4B_60.9900C7_15—H7B_150.9900
C5_6—C6_61.533 (10)C8_15—H8A_150.9800
C5_6—H5A_60.9900C8_15—H8B_150.9800
C5_6—H5B_60.9900C8_15—H8C_150.9800
C6_6—C7_61.491 (10)C9_15—C10_151.48 (2)
C6_6—H6A_60.9900C9_15—H9A_150.9900
C6_6—H6B_60.9900C9_15—H9B_150.9900
C7_6—C8_61.501 (11)C10_15—C11_151.48 (2)
C7_6—H7A_60.9900C10_15—H10A_150.9900
C7_6—H7B_60.9900C10_15—H10B_150.9900
C8_6—C9_61.531 (12)C11_15—C12_151.53 (2)
C8_6—H8A_60.9900C11_15—H11A_150.9900
C8_6—H8B_60.9900C11_15—H11B_150.9900
C9_6—C10_61.464 (14)C12_15—H12A_150.9800
C9_6—H9A_60.9900C12_15—H12B_150.9800
C9_6—H9B_60.9900C12_15—H12C_150.9800
C10_6—C11_61.527 (14)C13_15—C14_151.53 (2)
C10_6—H10A_60.9900C13_15—H13A_150.9900
C10_6—H10B_60.9900C13_15—H13B_150.9900
C11_6—H11A_60.9800C14_15—C15_151.46 (2)
C11_6—H11B_60.9800C14_15—H14A_150.9900
C11_6—H11C_60.9800C14_15—H14B_150.9900
N1_7—C1_71.341 (6)C15_15—C16_151.53 (2)
N1_7—N2_71.370 (5)C15_15—H15A_150.9900
N2_7—C3_71.342 (5)C15_15—H15B_150.9900
C1_7—C2_71.389 (6)C16_15—H16A_150.9800
C1_7—H1_70.9500C16_15—H16B_150.9800
C2_7—C3_71.379 (6)C16_15—H16C_150.9800
C2_7—C4_71.503 (6)N1B_15—C5B_151.515 (16)
C3_7—H3_70.9500N1B_15—C1B_151.516 (16)
C4_7—C5B_71.514 (8)N1B_15—C13B_151.530 (16)
C4_7—C5_71.514 (8)N1B_15—C9B_151.536 (16)
C4_7—H4A_70.9900C1B_15—C2B_151.51 (2)
C4_7—H4B_70.9900C1B_15—H1C_150.9900
C5_7—C6_71.539 (15)C1B_15—H1D_150.9900
C5_7—H5A_70.9900C2B_15—C3B_151.47 (2)
C5_7—H5B_70.9900C2B_15—H2C_150.9900
C6_7—C7_71.504 (16)C2B_15—H2D_150.9900
C6_7—H6A_70.9900C3B_15—C4B_151.50 (2)
C6_7—H6B_70.9900C3B_15—H3C_150.9900
C7_7—C8_71.509 (15)C3B_15—H3D_150.9900
C7_7—H7A_70.9900C4B_15—H4D_150.9800
C7_7—H7B_70.9900C4B_15—H4E_150.9800
C8_7—C9_71.515 (15)C4B_15—H4F_150.9800
C8_7—H8A_70.9900C5B_15—C6B_151.51 (2)
C8_7—H8B_70.9900C5B_15—H5C_150.9900
C9_7—C10_71.512 (16)C5B_15—H5D_150.9900
C9_7—H9A_70.9900C6B_15—C7B_151.51 (2)
C9_7—H9B_70.9900C6B_15—H6C_150.9900
C10_7—C11_71.501 (16)C6B_15—H6D_150.9900
C10_7—H10A_70.9900C7B_15—C8B_151.49 (2)
C10_7—H10B_70.9900C7B_15—H7C_150.9900
C11_7—H11A_70.9800C7B_15—H7D_150.9900
C11_7—H11B_70.9800C8B_15—H8D_150.9800
C11_7—H11C_70.9800C8B_15—H8E_150.9800
C5B_7—C6B_71.530 (13)C8B_15—H8F_150.9800
C5B_7—H5BA_70.9900C9B_15—C10B_151.47 (2)
C5B_7—H5BB_70.9900C9B_15—H9C_150.9900
C6B_7—C7B_71.510 (15)C9B_15—H9D_150.9900
C6B_7—H6BA_70.9900C10B_15—C11B_151.49 (2)
C6B_7—H6BB_70.9900C10B_15—H10C_150.9900
C7B_7—C8B_71.513 (13)C10B_15—H10D_150.9900
C7B_7—H7BA_70.9900C11B_15—C12B_151.54 (2)
C7B_7—H7BB_70.9900C11B_15—H11C_150.9900
C8B_7—C9B_71.510 (14)C11B_15—H11D_150.9900
C8B_7—H8BA_70.9900C12B_15—H12D_150.9800
C8B_7—H8BB_70.9900C12B_15—H12E_150.9800
C9B_7—C10B_71.522 (14)C12B_15—H12F_150.9800
C9B_7—H9BA_70.9900C13B_15—C14B_151.55 (2)
C9B_7—H9BB_70.9900C13B_15—H13C_150.9900
C10B_7—C11B_71.512 (16)C13B_15—H13D_150.9900
C10B_7—H10C_70.9900C14B_15—C15B_151.49 (2)
C10B_7—H10D_70.9900C14B_15—H14C_150.9900
C11B_7—H11D_70.9800C14B_15—H14D_150.9900
C11B_7—H11E_70.9800C15B_15—C16B_151.52 (2)
C11B_7—H11F_70.9800C15B_15—H15C_150.9900
N1_8—C1_81.336 (5)C15B_15—H15D_150.9900
N1_8—N2_81.355 (5)C16B_15—H16D_150.9800
N2_8—C3_81.342 (6)C16B_15—H16E_150.9800
C1_8—C2_81.389 (6)C16B_15—H16F_150.9800
N1_1—Ni1_16—N2_295.00 (18)C5_7—C4_7—H4A_7108.7
N1_1—Ni1_16—N2_697.14 (18)C2_7—C4_7—H4B_7108.7
N2_2—Ni1_16—N2_696.04 (18)C5_7—C4_7—H4B_7108.7
N1_1—Ni1_16—O2_1691.57 (15)H4A_7—C4_7—H4B_7107.6
N2_2—Ni1_16—O2_16170.24 (16)C4_7—C5_7—C6_7110.5 (11)
N2_6—Ni1_16—O2_1690.27 (15)C4_7—C5_7—H5A_7109.5
N1_1—Ni1_16—O3_16i89.85 (16)C6_7—C5_7—H5A_7109.5
N2_2—Ni1_16—O3_16i91.28 (16)C4_7—C5_7—H5B_7109.5
N2_6—Ni1_16—O3_16i169.37 (14)C6_7—C5_7—H5B_7109.5
O2_16—Ni1_16—O3_16i81.51 (12)H5A_7—C5_7—H5B_7108.1
N1_1—Ni1_16—O1_16169.68 (15)C7_7—C6_7—C5_7113.2 (16)
N2_2—Ni1_16—O1_1690.71 (15)C7_7—C6_7—H6A_7108.9
N2_6—Ni1_16—O1_1690.77 (15)C5_7—C6_7—H6A_7108.9
O2_16—Ni1_16—O1_1681.74 (12)C7_7—C6_7—H6B_7108.9
O3_16i—Ni1_16—O1_1681.42 (13)C5_7—C6_7—H6B_7108.9
N1_1—Ni1_16—Ni2_16128.62 (15)H6A_7—C6_7—H6B_7107.7
N2_2—Ni1_16—Ni2_1666.46 (13)C6_7—C7_7—C8_7115.6 (15)
N2_6—Ni1_16—Ni2_16130.75 (12)C6_7—C7_7—H7A_7108.4
O2_16—Ni1_16—Ni2_16103.78 (9)C8_7—C7_7—H7A_7108.4
O3_16i—Ni1_16—Ni2_1646.30 (9)C6_7—C7_7—H7B_7108.4
O1_16—Ni1_16—Ni2_1646.79 (9)C8_7—C7_7—H7B_7108.4
N1_1—Ni1_16—Ni3_16i65.86 (12)H7A_7—C7_7—H7B_7107.5
N2_2—Ni1_16—Ni3_16i131.11 (14)C7_7—C8_7—C9_7113.1 (15)
N2_6—Ni1_16—Ni3_16i129.35 (13)C7_7—C8_7—H8A_7109.0
O2_16—Ni1_16—Ni3_16i46.26 (9)C9_7—C8_7—H8A_7109.0
O3_16i—Ni1_16—Ni3_16i47.12 (8)C7_7—C8_7—H8B_7109.0
O1_16—Ni1_16—Ni3_16i103.96 (9)C9_7—C8_7—H8B_7109.0
Ni2_16—Ni1_16—Ni3_16i90.29 (3)H8A_7—C8_7—H8B_7107.8
N1_1—Ni1_16—Ni4_16132.24 (14)C10_7—C9_7—C8_7112.5 (15)
N2_2—Ni1_16—Ni4_16129.54 (13)C10_7—C9_7—H9A_7109.1
N2_6—Ni1_16—Ni4_1665.90 (12)C8_7—C9_7—H9A_7109.1
O2_16—Ni1_16—Ni4_1647.19 (9)C10_7—C9_7—H9B_7109.1
O3_16i—Ni1_16—Ni4_16103.48 (9)C8_7—C9_7—H9B_7109.1
O1_16—Ni1_16—Ni4_1646.11 (9)H9A_7—C9_7—H9B_7107.8
Ni2_16—Ni1_16—Ni4_1689.71 (4)C11_7—C10_7—C9_7110.0 (16)
Ni3_16i—Ni1_16—Ni4_1690.21 (4)C11_7—C10_7—H10A_7109.7
N1_2—Ni2_16—N2_395.28 (17)C9_7—C10_7—H10A_7109.7
N1_2—Ni2_16—N2_5i95.92 (19)C11_7—C10_7—H10B_7109.7
N2_3—Ni2_16—N2_5i97.20 (18)C9_7—C10_7—H10B_7109.7
N1_2—Ni2_16—O3_16i90.88 (15)H10A_7—C10_7—H10B_7108.2
N2_3—Ni2_16—O3_16i169.57 (14)C10_7—C11_7—H11A_7109.5
N2_5i—Ni2_16—O3_16i90.51 (15)C10_7—C11_7—H11B_7109.5
N1_2—Ni2_16—O1_1691.81 (16)H11A_7—C11_7—H11B_7109.5
N2_3—Ni2_16—O1_1689.10 (15)C10_7—C11_7—H11C_7109.5
N2_5i—Ni2_16—O1_16169.52 (15)H11A_7—C11_7—H11C_7109.5
O3_16i—Ni2_16—O1_1682.29 (12)H11B_7—C11_7—H11C_7109.5
N1_2—Ni2_16—O2_16i170.33 (16)C4_7—C5B_7—C6B_7116.2 (9)
N2_3—Ni2_16—O2_16i90.82 (14)C4_7—C5B_7—H5BA_7108.2
N2_5i—Ni2_16—O2_16i90.75 (16)C6B_7—C5B_7—H5BA_7108.2
O3_16i—Ni2_16—O2_16i82.03 (12)C4_7—C5B_7—H5BB_7108.2
O1_16—Ni2_16—O2_16i80.76 (12)C6B_7—C5B_7—H5BB_7108.2
N1_2—Ni2_16—Ni1_1666.52 (13)H5BA_7—C5B_7—H5BB_7107.4
N2_3—Ni2_16—Ni1_16129.06 (13)C7B_7—C6B_7—C5B_7113.4 (14)
N2_5i—Ni2_16—Ni1_16130.35 (13)C7B_7—C6B_7—H6BA_7108.9
O3_16i—Ni2_16—Ni1_1646.73 (9)C5B_7—C6B_7—H6BA_7108.9
O1_16—Ni2_16—Ni1_1647.43 (8)C7B_7—C6B_7—H6BB_7108.9
O2_16i—Ni2_16—Ni1_16103.81 (9)C5B_7—C6B_7—H6BB_7108.9
N1_2—Ni2_16—Ni4_16i130.21 (13)H6BA_7—C6B_7—H6BB_7107.7
N2_3—Ni2_16—Ni4_16i131.35 (13)C6B_7—C7B_7—C8B_7114.5 (12)
N2_5i—Ni2_16—Ni4_16i66.01 (13)C6B_7—C7B_7—H7BA_7108.6
O3_16i—Ni2_16—Ni4_16i46.43 (9)C8B_7—C7B_7—H7BA_7108.6
O1_16—Ni2_16—Ni4_16i103.56 (9)C6B_7—C7B_7—H7BB_7108.6
O2_16i—Ni2_16—Ni4_16i47.12 (8)C8B_7—C7B_7—H7BB_7108.6
Ni1_16—Ni2_16—Ni4_16i89.86 (3)H7BA_7—C7B_7—H7BB_7107.6
N1_3—Ni3_16—N1_495.82 (17)C9B_7—C8B_7—C7B_7115.7 (13)
N1_3—Ni3_16—N2_1i98.03 (17)C9B_7—C8B_7—H8BA_7108.4
N1_4—Ni3_16—N2_1i94.35 (17)C7B_7—C8B_7—H8BA_7108.4
N1_3—Ni3_16—O2_16i91.85 (15)C9B_7—C8B_7—H8BB_7108.4
N1_4—Ni3_16—O2_16i169.49 (15)C7B_7—C8B_7—H8BB_7108.4
N2_1i—Ni3_16—O2_16i91.68 (15)H8BA_7—C8B_7—H8BB_7107.4
N1_3—Ni3_16—O1_1689.74 (14)C8B_7—C9B_7—C10B_7116.7 (13)
N1_4—Ni3_16—O1_1691.29 (15)C8B_7—C9B_7—H9BA_7108.1
N2_1i—Ni3_16—O1_16169.88 (14)C10B_7—C9B_7—H9BA_7108.1
O2_16i—Ni3_16—O1_1681.54 (12)C8B_7—C9B_7—H9BB_7108.1
N1_3—Ni3_16—O3_16169.23 (14)C10B_7—C9B_7—H9BB_7108.1
N1_4—Ni3_16—O3_1690.20 (15)H9BA_7—C9B_7—H9BB_7107.3
N2_1i—Ni3_16—O3_1690.39 (14)C11B_7—C10B_7—C9B_7112.2 (14)
O2_16i—Ni3_16—O3_1681.15 (12)C11B_7—C10B_7—H10C_7109.2
O1_16—Ni3_16—O3_1681.18 (12)C9B_7—C10B_7—H10C_7109.2
N1_3—Ni3_16—Ni4_16128.72 (13)C11B_7—C10B_7—H10D_7109.2
N1_4—Ni3_16—Ni4_1666.33 (12)C9B_7—C10B_7—H10D_7109.2
N2_1i—Ni3_16—Ni4_16129.49 (13)H10C_7—C10B_7—H10D_7107.9
O2_16i—Ni3_16—Ni4_16103.23 (9)C10B_7—C11B_7—H11D_7109.5
O1_16—Ni3_16—Ni4_1646.23 (9)C10B_7—C11B_7—H11E_7109.5
O3_16—Ni3_16—Ni4_1646.48 (9)H11D_7—C11B_7—H11E_7109.5
N1_3—Ni3_16—Ni1_16i131.72 (13)C10B_7—C11B_7—H11F_7109.5
N1_4—Ni3_16—Ni1_16i129.31 (12)H11D_7—C11B_7—H11F_7109.5
N2_1i—Ni3_16—Ni1_16i66.44 (12)H11E_7—C11B_7—H11F_7109.5
O2_16i—Ni3_16—Ni1_16i46.43 (9)C1_8—N1_8—N2_8108.0 (3)
O1_16—Ni3_16—Ni1_16i103.52 (9)C1_8—N1_8—Ni5_16139.0 (3)
O3_16—Ni3_16—Ni1_16i46.50 (9)N2_8—N1_8—Ni5_16112.7 (2)
Ni4_16—Ni3_16—Ni1_16i89.79 (3)C3_8—N2_8—N1_8107.2 (3)
N1_5—Ni4_16—N2_494.69 (17)C3_8—N2_8—Ni6_16137.9 (3)
N1_5—Ni4_16—N1_696.18 (19)N1_8—N2_8—Ni6_16114.8 (3)
N2_4—Ni4_16—N1_696.75 (17)N1_8—C1_8—C2_8111.0 (4)
N1_5—Ni4_16—O1_16169.66 (15)N1_8—C1_8—H1_8124.5
N2_4—Ni4_16—O1_1693.98 (15)C2_8—C1_8—H1_8124.5
N1_6—Ni4_16—O1_1688.37 (16)C3_8—C2_8—C1_8102.6 (4)
N1_5—Ni4_16—O3_1692.59 (16)C3_8—C2_8—C4_8126.6 (4)
N2_4—Ni4_16—O3_1688.08 (15)C1_8—C2_8—C4_8130.8 (4)
N1_6—Ni4_16—O3_16169.59 (15)N2_8—C3_8—C2_8111.3 (4)
O1_16—Ni4_16—O3_1682.08 (12)N2_8—C3_8—H3_8124.4
N1_5—Ni4_16—O2_1688.54 (15)C2_8—C3_8—H3_8124.4
N2_4—Ni4_16—O2_16169.34 (15)C2_8—C4_8—C5_8116.1 (4)
N1_6—Ni4_16—O2_1692.99 (15)C2_8—C4_8—H4A_8108.3
O1_16—Ni4_16—O2_1681.94 (12)C5_8—C4_8—H4A_8108.3
O3_16—Ni4_16—O2_1681.62 (12)C2_8—C4_8—H4B_8108.3
N1_5—Ni4_16—Ni3_16133.37 (14)C5_8—C4_8—H4B_8108.3
N2_4—Ni4_16—Ni3_1666.39 (12)H4A_8—C4_8—H4B_8107.4
N1_6—Ni4_16—Ni3_16126.91 (13)C6_8—C5_8—C4_8116.5 (5)
O1_16—Ni4_16—Ni3_1646.67 (9)C6_8—C5_8—H5A_8108.2
O3_16—Ni4_16—Ni3_1647.15 (8)C4_8—C5_8—H5A_8108.2
O2_16—Ni4_16—Ni3_16104.16 (9)C6_8—C5_8—H5B_8108.2
N1_5—Ni4_16—Ni1_16126.76 (13)C4_8—C5_8—H5B_8108.2
N2_4—Ni4_16—Ni1_16135.27 (12)H5A_8—C5_8—H5B_8107.3
N1_6—Ni4_16—Ni1_1666.09 (13)C5_8—C6_8—C7_8113.2 (5)
O1_16—Ni4_16—Ni1_1647.23 (8)C5_8—C6_8—H6A_8108.9
O3_16—Ni4_16—Ni1_16104.07 (9)C7_8—C6_8—H6A_8108.9
O2_16—Ni4_16—Ni1_1646.32 (8)C5_8—C6_8—H6B_8108.9
Ni3_16—Ni4_16—Ni1_1690.62 (4)C7_8—C6_8—H6B_8108.9
N1_5—Ni4_16—Ni2_16i66.19 (13)H6A_8—C6_8—H6B_8107.8
N2_4—Ni4_16—Ni2_16i125.65 (12)C8_8—C7_8—C6_8115.4 (6)
N1_6—Ni4_16—Ni2_16i133.89 (12)C8_8—C7_8—H7A_8108.4
O1_16—Ni4_16—Ni2_16i104.05 (9)C6_8—C7_8—H7A_8108.4
O3_16—Ni4_16—Ni2_16i46.05 (8)C8_8—C7_8—H7B_8108.4
O2_16—Ni4_16—Ni2_16i47.00 (9)C6_8—C7_8—H7B_8108.4
Ni3_16—Ni4_16—Ni2_16i90.05 (3)H7A_8—C7_8—H7B_8107.5
Ni1_16—Ni4_16—Ni2_16i90.12 (4)C7_8—C8_8—C9_8113.5 (6)
N2_7—Ni5_16—N2_12ii95.27 (15)C7_8—C8_8—H8A_8108.9
N2_7—Ni5_16—N1_894.94 (15)C9_8—C8_8—H8A_8108.9
N2_12ii—Ni5_16—N1_897.94 (15)C7_8—C8_8—H8B_8108.9
N2_7—Ni5_16—O6_1691.02 (13)C9_8—C8_8—H8B_8108.9
N2_12ii—Ni5_16—O6_1690.20 (14)H8A_8—C8_8—H8B_8107.7
N1_8—Ni5_16—O6_16169.41 (12)C10_8—C9_8—C8_8114.5 (7)
N2_7—Ni5_16—O5_16ii170.36 (13)C10_8—C9_8—H9A_8108.6
N2_12ii—Ni5_16—O5_16ii90.79 (14)C8_8—C9_8—H9A_8108.6
N1_8—Ni5_16—O5_16ii91.62 (13)C10_8—C9_8—H9B_8108.6
O6_16—Ni5_16—O5_16ii81.46 (11)C8_8—C9_8—H9B_8108.6
N2_7—Ni5_16—O4_1691.06 (13)H9A_8—C9_8—H9B_8107.6
N2_12ii—Ni5_16—O4_16169.53 (13)C9_8—C10_8—C11_8112.6 (8)
N1_8—Ni5_16—O4_1689.79 (13)C9_8—C10_8—H10A_8109.1
O6_16—Ni5_16—O4_1681.35 (11)C11_8—C10_8—H10A_8109.1
O5_16ii—Ni5_16—O4_1681.90 (11)C9_8—C10_8—H10B_8109.1
N2_7—Ni5_16—Ni8_1666.19 (11)C11_8—C10_8—H10B_8109.1
N2_12ii—Ni5_16—Ni8_16129.32 (11)H10A_8—C10_8—H10B_8107.8
N1_8—Ni5_16—Ni8_16128.93 (11)C10_8—C11_8—H11A_8109.5
O6_16—Ni5_16—Ni8_1646.59 (8)C10_8—C11_8—H11B_8109.5
O5_16ii—Ni5_16—Ni8_16104.18 (8)H11A_8—C11_8—H11B_8109.5
O4_16—Ni5_16—Ni8_1646.72 (8)C10_8—C11_8—H11C_8109.5
N2_7—Ni5_16—Ni6_16130.75 (11)H11A_8—C11_8—H11C_8109.5
N2_12ii—Ni5_16—Ni6_16130.84 (11)H11B_8—C11_8—H11C_8109.5
N1_8—Ni5_16—Ni6_1666.27 (10)C1_9—N1_9—N2_9108.2 (4)
O6_16—Ni5_16—Ni6_16103.26 (8)C1_9—N1_9—Ni8_16136.9 (3)
O5_16ii—Ni5_16—Ni6_1646.62 (8)N2_9—N1_9—Ni8_16114.0 (3)
O4_16—Ni5_16—Ni6_1646.70 (8)C3_9—N2_9—N1_9107.2 (4)
Ni8_16—Ni5_16—Ni6_1690.18 (4)C3_9—N2_9—Ni7_16139.2 (3)
N2_8—Ni6_16—N1_1196.21 (16)N1_9—N2_9—Ni7_16113.4 (3)
N2_8—Ni6_16—N1_1096.19 (16)N1_9—C1_9—C2_9110.7 (4)
N1_11—Ni6_16—N1_1094.92 (17)N1_9—C1_9—H1_9124.7
N2_8—Ni6_16—O6_16ii169.19 (13)C2_9—C1_9—H1_9124.7
N1_11—Ni6_16—O6_16ii92.73 (13)C3_9—C2_9—C1_9102.8 (4)
N1_10—Ni6_16—O6_16ii89.06 (14)C3_9—C2_9—C4_9128.4 (5)
N2_8—Ni6_16—O5_16ii92.29 (14)C1_9—C2_9—C4_9128.7 (4)
N1_11—Ni6_16—O5_16ii89.41 (14)N2_9—C3_9—C2_9111.1 (4)
N1_10—Ni6_16—O5_16ii170.00 (14)N2_9—C3_9—H3_9124.4
O6_16ii—Ni6_16—O5_16ii81.72 (11)C2_9—C3_9—H3_9124.4
N2_8—Ni6_16—O4_1689.20 (13)C2_9—C4_9—C5_9113.5 (4)
N1_11—Ni6_16—O4_16170.19 (14)C2_9—C4_9—H4A_9108.9
N1_10—Ni6_16—O4_1692.62 (14)C5_9—C4_9—H4A_9108.9
O6_16ii—Ni6_16—O4_1681.11 (11)C2_9—C4_9—H4B_9108.9
O5_16ii—Ni6_16—O4_1682.19 (11)C5_9—C4_9—H4B_9108.9
N2_8—Ni6_16—Ni8_16ii132.80 (12)H4A_9—C4_9—H4B_9107.7
N1_11—Ni6_16—Ni8_16ii66.24 (11)C6_9—C5_9—C4_9114.3 (5)
N1_10—Ni6_16—Ni8_16ii127.36 (11)C6_9—C5_9—H5A_9108.7
O6_16ii—Ni6_16—Ni8_16ii46.73 (8)C4_9—C5_9—H5A_9108.7
O5_16ii—Ni6_16—Ni8_16ii46.90 (8)C6_9—C5_9—H5B_9108.7
O4_16—Ni6_16—Ni8_16ii104.13 (8)C4_9—C5_9—H5B_9108.7
N2_8—Ni6_16—Ni5_1666.20 (11)H5A_9—C5_9—H5B_9107.6
N1_11—Ni6_16—Ni5_16128.58 (12)C7_9—C6_9—C5_9116.0 (5)
N1_10—Ni6_16—Ni5_16133.13 (12)C7_9—C6_9—H6A_9108.3
O6_16ii—Ni6_16—Ni5_16103.38 (8)C5_9—C6_9—H6A_9108.3
O5_16ii—Ni6_16—Ni5_1646.79 (8)C7_9—C6_9—H6B_9108.3
O4_16—Ni6_16—Ni5_1646.88 (8)C5_9—C6_9—H6B_9108.3
Ni8_16ii—Ni6_16—Ni5_1690.34 (4)H6A_9—C6_9—H6B_9107.4
N2_8—Ni6_16—Ni7_16127.44 (12)C8_9—C7_9—C6_9113.4 (5)
N1_11—Ni6_16—Ni7_16132.64 (12)C8_9—C7_9—H7A_9108.9
N1_10—Ni6_16—Ni7_1666.20 (11)C6_9—C7_9—H7A_9108.9
O6_16ii—Ni6_16—Ni7_1646.80 (8)C8_9—C7_9—H7B_9108.9
O5_16ii—Ni6_16—Ni7_16104.34 (8)C6_9—C7_9—H7B_9108.9
O4_16—Ni6_16—Ni7_1646.13 (8)H7A_9—C7_9—H7B_9107.7
Ni8_16ii—Ni6_16—Ni7_1690.56 (3)C7_9—C8_9—C9_9114.9 (6)
Ni5_16—Ni6_16—Ni7_1689.88 (4)C7_9—C8_9—H8A_9108.5
N1_12—Ni7_16—N2_997.77 (16)C9_9—C8_9—H8A_9108.5
N1_12—Ni7_16—N2_1095.08 (16)C7_9—C8_9—H8B_9108.5
N2_9—Ni7_16—N2_1095.43 (16)C9_9—C8_9—H8B_9108.5
N1_12—Ni7_16—O4_16169.64 (14)H8A_9—C8_9—H8B_9107.5
N2_9—Ni7_16—O4_1689.17 (13)C8_9—C9_9—C10_9114.2 (6)
N2_10—Ni7_16—O4_1691.89 (13)C8_9—C9_9—H9A_9108.7
N1_12—Ni7_16—O5_1690.29 (13)C10_9—C9_9—H9A_9108.7
N2_9—Ni7_16—O5_1692.73 (13)C8_9—C9_9—H9B_9108.7
N2_10—Ni7_16—O5_16169.53 (14)C10_9—C9_9—H9B_9108.7
O4_16—Ni7_16—O5_1681.67 (11)H9A_9—C9_9—H9B_9107.6
N1_12—Ni7_16—O6_16ii90.97 (14)C11_9—C10_9—C9_9113.6 (8)
N2_9—Ni7_16—O6_16ii169.26 (13)C11_9—C10_9—H10A_9108.8
N2_10—Ni7_16—O6_16ii89.96 (14)C9_9—C10_9—H10A_9108.8
O4_16—Ni7_16—O6_16ii81.36 (11)C11_9—C10_9—H10B_9108.8
O5_16—Ni7_16—O6_16ii80.95 (11)C9_9—C10_9—H10B_9108.8
N1_12—Ni7_16—Ni6_16130.36 (12)H10A_9—C10_9—H10B_9107.7
N2_9—Ni7_16—Ni6_16128.11 (11)C10_9—C11_9—H11A_9109.5
N2_10—Ni7_16—Ni6_1666.15 (11)C10_9—C11_9—H11B_9109.5
O4_16—Ni7_16—Ni6_1646.72 (8)H11A_9—C11_9—H11B_9109.5
O5_16—Ni7_16—Ni6_16103.58 (8)C10_9—C11_9—H11C_9109.5
O6_16ii—Ni7_16—Ni6_1646.51 (8)H11A_9—C11_9—H11C_9109.5
N1_12—Ni7_16—Ni8_16129.86 (12)H11B_9—C11_9—H11C_9109.5
N2_9—Ni7_16—Ni8_1666.48 (10)C1_10—N1_10—N2_10107.6 (4)
N2_10—Ni7_16—Ni8_16132.08 (11)C1_10—N1_10—Ni6_16137.6 (4)
O4_16—Ni7_16—Ni8_1646.63 (8)N2_10—N1_10—Ni6_16113.6 (3)
O5_16—Ni7_16—Ni8_1646.62 (7)C3_10—N2_10—N1_10107.9 (4)
O6_16ii—Ni7_16—Ni8_16103.09 (8)C3_10—N2_10—Ni7_16136.1 (3)
Ni6_16—Ni7_16—Ni8_1690.02 (4)N1_10—N2_10—Ni7_16114.0 (3)
N2_11ii—Ni8_16—N1_795.29 (16)N1_10—C1_10—C2_10110.7 (4)
N2_11ii—Ni8_16—N1_996.67 (16)N1_10—C1_10—H1_10124.7
N1_7—Ni8_16—N1_995.43 (15)C2_10—C1_10—H1_10124.7
N2_11ii—Ni8_16—O6_1691.49 (14)C1_10—C2_10—C3_10103.4 (4)
N1_7—Ni8_16—O6_1690.78 (13)C1_10—C2_10—C4B_10128.4 (5)
N1_9—Ni8_16—O6_16169.23 (13)C3_10—C2_10—C4B_10127.8 (5)
N2_11ii—Ni8_16—O4_16169.90 (14)C1_10—C2_10—C4_10128.4 (5)
N1_7—Ni8_16—O4_1691.77 (13)C3_10—C2_10—C4_10127.8 (5)
N1_9—Ni8_16—O4_1689.81 (14)N2_10—C3_10—C2_10110.4 (5)
O6_16—Ni8_16—O4_1681.18 (11)N2_10—C3_10—H3_10124.8
N2_11ii—Ni8_16—O5_1690.91 (14)C2_10—C3_10—H3_10124.8
N1_7—Ni8_16—O5_16170.40 (13)C2_10—C4_10—C5_10112.3 (9)
N1_9—Ni8_16—O5_1691.11 (13)C2_10—C4_10—H4A_10109.1
O6_16—Ni8_16—O5_1681.72 (11)C5_10—C4_10—H4A_10109.1
O4_16—Ni8_16—O5_1681.21 (11)C2_10—C4_10—H4B_10109.1
N2_11ii—Ni8_16—Ni6_16ii66.39 (12)C5_10—C4_10—H4B_10109.1
N1_7—Ni8_16—Ni6_16ii129.94 (11)H4A_10—C4_10—H4B_10107.9
N1_9—Ni8_16—Ni6_16ii131.27 (11)C6_10—C5_10—C4_10112.0 (13)
O6_16—Ni8_16—Ni6_16ii46.78 (8)C6_10—C5_10—H5A_10109.2
O4_16—Ni8_16—Ni6_16ii103.53 (8)C4_10—C5_10—H5A_10109.2
O5_16—Ni8_16—Ni6_16ii46.86 (8)C6_10—C5_10—H5B_10109.2
N2_11ii—Ni8_16—Ni5_16130.42 (12)C4_10—C5_10—H5B_10109.2
N1_7—Ni8_16—Ni5_1666.58 (11)H5A_10—C5_10—H5B_10107.9
N1_9—Ni8_16—Ni5_16129.32 (11)C7_10—C6_10—C5_10115.0 (14)
O6_16—Ni8_16—Ni5_1646.16 (8)C7_10—C6_10—H6A_10108.5
O4_16—Ni8_16—Ni5_1646.95 (8)C5_10—C6_10—H6A_10108.5
O5_16—Ni8_16—Ni5_16103.83 (8)C7_10—C6_10—H6B_10108.5
Ni6_16ii—Ni8_16—Ni5_1689.91 (3)C5_10—C6_10—H6B_10108.5
N2_11ii—Ni8_16—Ni7_16130.43 (12)H6A_10—C6_10—H6B_10107.5
N1_7—Ni8_16—Ni7_16130.77 (11)C6_10—C7_10—C8_10113.2 (14)
N1_9—Ni8_16—Ni7_1666.01 (10)C6_10—C7_10—H7A_10108.9
O6_16—Ni8_16—Ni7_16103.30 (8)C8_10—C7_10—H7A_10108.9
O4_16—Ni8_16—Ni7_1646.09 (8)C6_10—C7_10—H7B_10108.9
O5_16—Ni8_16—Ni7_1646.59 (8)C8_10—C7_10—H7B_10108.9
Ni6_16ii—Ni8_16—Ni7_1690.12 (4)H7A_10—C7_10—H7B_10107.7
Ni5_16—Ni8_16—Ni7_1689.92 (4)C9_10—C8_10—C7_10110.1 (15)
Ni4_16—O1_16—Ni3_1687.10 (12)C9_10—C8_10—H8A_10109.6
Ni4_16—O1_16—Ni2_16152.37 (16)C7_10—C8_10—H8A_10109.6
Ni3_16—O1_16—Ni2_1687.46 (13)C9_10—C8_10—H8B_10109.6
Ni4_16—O1_16—Ni1_1686.66 (12)C7_10—C8_10—H8B_10109.6
Ni3_16—O1_16—Ni1_16152.52 (16)H8A_10—C8_10—H8B_10108.2
Ni2_16—O1_16—Ni1_1685.78 (12)C8_10—C9_10—C10_10121.4 (19)
Ni4_16—O1_16—H1_16104.3 (11)C8_10—C9_10—H9A_10107.0
Ni3_16—O1_16—H1_16104.6 (11)C10_10—C9_10—H9A_10107.0
Ni2_16—O1_16—H1_16103.3 (11)C8_10—C9_10—H9B_10107.0
Ni1_16—O1_16—H1_16102.9 (11)C10_10—C9_10—H9B_10107.0
Ni3_16i—O2_16—Ni1_1687.31 (12)H9A_10—C9_10—H9B_10106.7
Ni3_16i—O2_16—Ni2_16i87.38 (12)C11_10—C10_10—C9_1085.6 (15)
Ni1_16—O2_16—Ni2_16i152.39 (16)C11_10—C10_10—H10A_10114.4
Ni3_16i—O2_16—Ni4_16152.62 (16)C9_10—C10_10—H10A_10114.4
Ni1_16—O2_16—Ni4_1686.49 (11)C11_10—C10_10—H10B_10114.4
Ni2_16i—O2_16—Ni4_1685.87 (11)C9_10—C10_10—H10B_10114.4
Ni3_16i—O2_16—H2_16105.3 (11)H10A_10—C10_10—H10B_10111.5
Ni1_16—O2_16—H2_16105.3 (11)C10_10—C11_10—H11A_10109.5
Ni2_16i—O2_16—H2_16102.3 (11)C10_10—C11_10—H11B_10109.5
Ni4_16—O2_16—H2_16102.1 (11)H11A_10—C11_10—H11B_10109.5
Ni2_16i—O3_16—Ni4_1687.51 (12)C10_10—C11_10—H11C_10109.5
Ni2_16i—O3_16—Ni1_16i86.98 (12)H11A_10—C11_10—H11C_10109.5
Ni4_16—O3_16—Ni1_16i152.43 (15)H11B_10—C11_10—H11C_10109.5
Ni2_16i—O3_16—Ni3_16152.96 (15)C5B_10—C4B_10—C2_10112.5 (10)
Ni4_16—O3_16—Ni3_1686.37 (12)C5B_10—C4B_10—H4BA_10109.1
Ni1_16i—O3_16—Ni3_1686.37 (12)C2_10—C4B_10—H4BA_10109.1
Ni2_16i—O3_16—H3_16104.5 (11)C5B_10—C4B_10—H4BB_10109.1
Ni4_16—O3_16—H3_16104.1 (11)C2_10—C4B_10—H4BB_10109.1
Ni1_16i—O3_16—H3_16103.5 (11)H4BA_10—C4B_10—H4BB_10107.8
Ni3_16—O3_16—H3_16102.6 (11)C4B_10—C5B_10—C6B_10115.7 (14)
Ni7_16—O4_16—Ni8_1687.27 (11)C4B_10—C5B_10—H5BA_10108.3
Ni7_16—O4_16—Ni6_1687.15 (10)C6B_10—C5B_10—H5BA_10108.3
Ni8_16—O4_16—Ni6_16152.34 (15)C4B_10—C5B_10—H5BB_10108.3
Ni7_16—O4_16—Ni5_16152.92 (15)C6B_10—C5B_10—H5BB_10108.3
Ni8_16—O4_16—Ni5_1686.33 (11)H5BA_10—C5B_10—H5BB_10107.4
Ni6_16—O4_16—Ni5_1686.42 (11)C7B_10—C6B_10—C5B_10113.2 (14)
Ni7_16—O4_16—H4_16104.6 (11)C7B_10—C6B_10—H6BA_10108.9
Ni8_16—O4_16—H4_16103.8 (11)C5B_10—C6B_10—H6BA_10108.9
Ni6_16—O4_16—H4_16103.8 (11)C7B_10—C6B_10—H6BB_10108.9
Ni5_16—O4_16—H4_16102.4 (11)C5B_10—C6B_10—H6BB_10108.9
Ni6_16ii—O5_16—Ni7_16152.08 (15)H6BA_10—C6B_10—H6BB_10107.7
Ni6_16ii—O5_16—Ni8_1686.24 (11)C8B_10—C7B_10—C6B_10113.6 (15)
Ni7_16—O5_16—Ni8_1686.79 (11)C8B_10—C7B_10—H7BA_10108.8
Ni6_16ii—O5_16—Ni5_16ii86.59 (12)C6B_10—C7B_10—H7BA_10108.8
Ni7_16—O5_16—Ni5_16ii86.99 (11)C8B_10—C7B_10—H7BB_10108.8
Ni8_16—O5_16—Ni5_16ii151.98 (15)C6B_10—C7B_10—H7BB_10108.8
Ni6_16ii—O5_16—H5_16104.1 (11)H7BA_10—C7B_10—H7BB_10107.7
Ni7_16—O5_16—H5_16103.9 (11)C7B_10—C8B_10—C9B_10115.1 (16)
Ni8_16—O5_16—H5_16104.7 (11)C7B_10—C8B_10—H8BA_10108.5
Ni5_16ii—O5_16—H5_16103.3 (11)C9B_10—C8B_10—H8BA_10108.5
Ni5_16—O6_16—Ni8_1687.25 (11)C7B_10—C8B_10—H8BB_10108.5
Ni5_16—O6_16—Ni6_16ii153.36 (14)C9B_10—C8B_10—H8BB_10108.5
Ni8_16—O6_16—Ni6_16ii86.49 (11)H8BA_10—C8B_10—H8BB_10107.5
Ni5_16—O6_16—Ni7_16ii87.51 (11)C8B_10—C9B_10—C10B_10103.5 (16)
Ni8_16—O6_16—Ni7_16ii153.60 (14)C8B_10—C9B_10—H9BA_10111.1
Ni6_16ii—O6_16—Ni7_16ii86.69 (11)C10B_10—C9B_10—H9BA_10111.1
Ni5_16—O6_16—H6_16103.8 (10)C8B_10—C9B_10—H9BB_10111.1
Ni8_16—O6_16—H6_16103.3 (11)C10B_10—C9B_10—H9BB_10111.1
Ni6_16ii—O6_16—H6_16102.8 (11)H9BA_10—C9B_10—H9BB_10109.0
Ni7_16ii—O6_16—H6_16103.1 (11)C11B_10—C10B_10—C9B_1089.3 (16)
C1_1—N1_1—N2_1107.9 (4)C11B_10—C10B_10—H10C_10113.8
C1_1—N1_1—Ni1_16135.5 (4)C9B_10—C10B_10—H10C_10113.8
N2_1—N1_1—Ni1_16115.5 (3)C11B_10—C10B_10—H10D_10113.8
C3_1—N2_1—N1_1107.1 (4)C9B_10—C10B_10—H10D_10113.8
C3_1—N2_1—Ni3_16i139.2 (4)H10C_10—C10B_10—H10D_10111.0
N1_1—N2_1—Ni3_16i112.1 (3)C10B_10—C11B_10—H11D_10109.5
N1_1—C1_1—C2_1110.8 (5)C10B_10—C11B_10—H11E_10109.5
N1_1—C1_1—H1_1124.6H11D_10—C11B_10—H11E_10109.5
C2_1—C1_1—H1_1124.6C10B_10—C11B_10—H11F_10109.5
C3_1—C2_1—C1_1102.9 (4)H11D_10—C11B_10—H11F_10109.5
C3_1—C2_1—C4_1130.0 (5)H11E_10—C11B_10—H11F_10109.5
C1_1—C2_1—C4_1127.0 (5)C1_11—N1_11—N2_11107.5 (4)
N2_1—C3_1—C2_1111.3 (5)C1_11—N1_11—Ni6_16138.5 (3)
N2_1—C3_1—H3_1124.4N2_11—N1_11—Ni6_16113.3 (3)
C2_1—C3_1—H3_1124.4C3_11—N2_11—N1_11107.5 (4)
C5_1—C4_1—C2_1113.8 (5)C3_11—N2_11—Ni8_16ii138.6 (3)
C5_1—C4_1—H4A_1108.8N1_11—N2_11—Ni8_16ii113.8 (3)
C2_1—C4_1—H4A_1108.8N1_11—C1_11—C2_11110.8 (4)
C5_1—C4_1—H4B_1108.8N1_11—C1_11—H1_11124.6
C2_1—C4_1—H4B_1108.8C2_11—C1_11—H1_11124.6
H4A_1—C4_1—H4B_1107.7C3_11—C2_11—C1_11103.6 (4)
C4_1—C5_1—C6_1116.7 (6)C3_11—C2_11—C4_11128.6 (4)
C4_1—C5_1—H5A_1108.1C1_11—C2_11—C4_11127.5 (5)
C6_1—C5_1—H5A_1108.1N2_11—C3_11—C2_11110.6 (4)
C4_1—C5_1—H5B_1108.1N2_11—C3_11—H3_11124.7
C6_1—C5_1—H5B_1108.1C2_11—C3_11—H3_11124.7
H5A_1—C5_1—H5B_1107.3C2_11—C4_11—C5_11112.7 (4)
C5_1—C6_1—C7_1112.7 (7)C2_11—C4_11—H4A_11109.0
C5_1—C6_1—H6A_1109.0C5_11—C4_11—H4A_11109.0
C7_1—C6_1—H6A_1109.0C2_11—C4_11—H4B_11109.0
C5_1—C6_1—H6B_1109.0C5_11—C4_11—H4B_11109.0
C7_1—C6_1—H6B_1109.0H4A_11—C4_11—H4B_11107.8
H6A_1—C6_1—H6B_1107.8C6_11—C5_11—C4_11113.9 (4)
C8_1—C7_1—C6_1114.9 (8)C6_11—C5_11—H5A_11108.8
C8_1—C7_1—H7A_1108.5C4_11—C5_11—H5A_11108.8
C6_1—C7_1—H7A_1108.5C6_11—C5_11—H5B_11108.8
C8_1—C7_1—H7B_1108.5C4_11—C5_11—H5B_11108.8
C6_1—C7_1—H7B_1108.5H5A_11—C5_11—H5B_11107.7
H7A_1—C7_1—H7B_1107.5C5_11—C6_11—C7_11113.3 (5)
C7_1—C8_1—C9_1113.8 (9)C5_11—C6_11—H6A_11108.9
C7_1—C8_1—H8A_1108.8C7_11—C6_11—H6A_11108.9
C9_1—C8_1—H8A_1108.8C5_11—C6_11—H6B_11108.9
C7_1—C8_1—H8B_1108.8C7_11—C6_11—H6B_11108.9
C9_1—C8_1—H8B_1108.8H6A_11—C6_11—H6B_11107.7
H8A_1—C8_1—H8B_1107.7C8_11—C7_11—C6_11114.0 (5)
C8_1—C9_1—C10_1113.6 (10)C8_11—C7_11—H7A_11108.7
C8_1—C9_1—H9A_1108.8C6_11—C7_11—H7A_11108.7
C10_1—C9_1—H9A_1108.8C8_11—C7_11—H7B_11108.7
C8_1—C9_1—H9B_1108.8C6_11—C7_11—H7B_11108.7
C10_1—C9_1—H9B_1108.8H7A_11—C7_11—H7B_11107.6
H9A_1—C9_1—H9B_1107.7C7_11—C8_11—C9_11115.1 (5)
C11_1—C10_1—C9_1111.0 (12)C7_11—C8_11—H8A_11108.5
C11_1—C10_1—H10A_1109.4C9_11—C8_11—H8A_11108.5
C9_1—C10_1—H10A_1109.4C7_11—C8_11—H8B_11108.5
C11_1—C10_1—H10B_1109.4C9_11—C8_11—H8B_11108.5
C9_1—C10_1—H10B_1109.4H8A_11—C8_11—H8B_11107.5
H10A_1—C10_1—H10B_1108.0C10_11—C9_11—C8_11113.6 (6)
C10_1—C11_1—H11A_1109.5C10_11—C9_11—H9A_11108.8
C10_1—C11_1—H11B_1109.5C8_11—C9_11—H9A_11108.8
H11A_1—C11_1—H11B_1109.5C10_11—C9_11—H9B_11108.8
C10_1—C11_1—H11C_1109.5C8_11—C9_11—H9B_11108.8
H11A_1—C11_1—H11C_1109.5H9A_11—C9_11—H9B_11107.7
H11B_1—C11_1—H11C_1109.5C11_11—C10_11—C9_11113.3 (7)
C1_2—N1_2—N2_2107.9 (4)C11_11—C10_11—H10A_11108.9
C1_2—N1_2—Ni2_16138.5 (4)C9_11—C10_11—H10A_11108.9
N2_2—N1_2—Ni2_16113.6 (3)C11_11—C10_11—H10B_11108.9
C3_2—N2_2—N1_2107.1 (5)C9_11—C10_11—H10B_11108.9
C3_2—N2_2—Ni1_16139.5 (4)H10A_11—C10_11—H10B_11107.7
N1_2—N2_2—Ni1_16113.3 (3)C10_11—C11_11—H11A_11109.5
N1_2—C1_2—C2_2110.9 (6)C10_11—C11_11—H11B_11109.5
N1_2—C1_2—H1_2124.6H11A_11—C11_11—H11B_11109.5
C2_2—C1_2—H1_2124.6C10_11—C11_11—H11C_11109.5
C3_2—C2_2—C1_2103.7 (5)H11A_11—C11_11—H11C_11109.5
C3_2—C2_2—C4_2130.2 (7)H11B_11—C11_11—H11C_11109.5
C1_2—C2_2—C4_2126.1 (7)C1_12—N1_12—N2_12106.7 (3)
N2_2—C3_2—C2_2110.5 (6)C1_12—N1_12—Ni7_16139.2 (3)
N2_2—C3_2—H3_2124.8N2_12—N1_12—Ni7_16113.1 (3)
C2_2—C3_2—H3_2124.8C3_12—N2_12—N1_12107.7 (4)
C5_2—C4_2—C2_2118.3 (6)C3_12—N2_12—Ni5_16ii137.3 (3)
C5_2—C4_2—H4A_2107.7N1_12—N2_12—Ni5_16ii114.6 (3)
C2_2—C4_2—H4A_2107.7N1_12—C1_12—C2_12111.9 (4)
C5_2—C4_2—H4B_2107.7N1_12—C1_12—H1_12124.1
C2_2—C4_2—H4B_2107.7C2_12—C1_12—H1_12124.1
H4A_2—C4_2—H4B_2107.1C1_12—C2_12—C3_12102.4 (4)
C4_2—C5_2—C6_2114.8 (6)C1_12—C2_12—C4_12129.7 (4)
C4_2—C5_2—H5A_2108.6C3_12—C2_12—C4_12127.7 (4)
C6_2—C5_2—H5A_2108.6N2_12—C3_12—C2_12111.3 (4)
C4_2—C5_2—H5B_2108.6N2_12—C3_12—H3_12124.4
C6_2—C5_2—H5B_2108.6C2_12—C3_12—H3_12124.4
H5A_2—C5_2—H5B_2107.5C2_12—C4_12—C5_12113.2 (4)
C7_2—C6_2—C5_2120.4 (6)C2_12—C4_12—H4A_12108.9
C7_2—C6_2—H6A_2107.2C5_12—C4_12—H4A_12108.9
C5_2—C6_2—H6A_2107.2C2_12—C4_12—H4B_12108.9
C7_2—C6_2—H6B_2107.2C5_12—C4_12—H4B_12108.9
C5_2—C6_2—H6B_2107.2H4A_12—C4_12—H4B_12107.7
H6A_2—C6_2—H6B_2106.9C4_12—C5_12—C6_12113.1 (4)
C6_2—C7_2—C8_2117.2 (6)C4_12—C5_12—H5A_12108.9
C6_2—C7_2—H7A_2108.0C6_12—C5_12—H5A_12108.9
C8_2—C7_2—H7A_2108.0C4_12—C5_12—H5B_12108.9
C6_2—C7_2—H7B_2108.0C6_12—C5_12—H5B_12108.9
C8_2—C7_2—H7B_2108.0H5A_12—C5_12—H5B_12107.8
H7A_2—C7_2—H7B_2107.3C7_12—C6_12—C5_12113.3 (4)
C9_2—C8_2—C7_2120.3 (6)C7_12—C6_12—H6A_12108.9
C9_2—C8_2—H8A_2107.2C5_12—C6_12—H6A_12108.9
C7_2—C8_2—H8A_2107.2C7_12—C6_12—H6B_12108.9
C9_2—C8_2—H8B_2107.2C5_12—C6_12—H6B_12108.9
C7_2—C8_2—H8B_2107.2H6A_12—C6_12—H6B_12107.7
H8A_2—C8_2—H8B_2106.9C8_12—C7_12—C6_12112.7 (4)
C8_2—C9_2—C10_2117.8 (6)C8_12—C7_12—H7A_12109.0
C8_2—C9_2—H9A_2107.9C6_12—C7_12—H7A_12109.0
C10_2—C9_2—H9A_2107.9C8_12—C7_12—H7B_12109.0
C8_2—C9_2—H9B_2107.9C6_12—C7_12—H7B_12109.0
C10_2—C9_2—H9B_2107.9H7A_12—C7_12—H7B_12107.8
H9A_2—C9_2—H9B_2107.2C7_12—C8_12—C9_12115.2 (4)
C11_2—C10_2—C9_2120.2 (7)C7_12—C8_12—H8A_12108.5
C11_2—C10_2—H10A_2107.3C9_12—C8_12—H8A_12108.5
C9_2—C10_2—H10A_2107.3C7_12—C8_12—H8B_12108.5
C11_2—C10_2—H10B_2107.3C9_12—C8_12—H8B_12108.5
C9_2—C10_2—H10B_2107.3H8A_12—C8_12—H8B_12107.5
H10A_2—C10_2—H10B_2106.9C10_12—C9_12—C8_12112.9 (4)
C10_2—C11_2—H11A_2109.5C10_12—C9_12—H9A_12109.0
C10_2—C11_2—H11B_2109.5C8_12—C9_12—H9A_12109.0
H11A_2—C11_2—H11B_2109.5C10_12—C9_12—H9B_12109.0
C10_2—C11_2—H11C_2109.5C8_12—C9_12—H9B_12109.0
H11A_2—C11_2—H11C_2109.5H9A_12—C9_12—H9B_12107.8
H11B_2—C11_2—H11C_2109.5C11_12—C10_12—C9_12115.4 (5)
C1_3—N1_3—N2_3107.3 (4)C11_12—C10_12—H10A_12108.4
C1_3—N1_3—Ni3_16138.7 (3)C9_12—C10_12—H10A_12108.4
N2_3—N1_3—Ni3_16113.3 (3)C11_12—C10_12—H10B_12108.4
C3_3—N2_3—N1_3108.0 (4)C9_12—C10_12—H10B_12108.4
C3_3—N2_3—Ni2_16136.7 (3)H10A_12—C10_12—H10B_12107.5
N1_3—N2_3—Ni2_16114.8 (3)C10_12—C11_12—H11A_12109.5
N1_3—C1_3—C2_3110.6 (4)C10_12—C11_12—H11B_12109.5
N1_3—C1_3—H1_3124.7H11A_12—C11_12—H11B_12109.5
C2_3—C1_3—H1_3124.7C10_12—C11_12—H11C_12109.5
C1_3—C2_3—C3_3103.4 (4)H11A_12—C11_12—H11C_12109.5
C1_3—C2_3—C4B_3127.4 (5)H11B_12—C11_12—H11C_12109.5
C3_3—C2_3—C4B_3129.1 (5)C5_13—N1_13—C9_13112.2 (4)
C1_3—C2_3—C4_3127.4 (5)C5_13—N1_13—C1_13108.4 (4)
C3_3—C2_3—C4_3129.1 (5)C9_13—N1_13—C1_13107.4 (4)
N2_3—C3_3—C2_3110.6 (5)C5_13—N1_13—C13_13109.1 (4)
N2_3—C3_3—H3_3124.7C9_13—N1_13—C13_13108.1 (4)
C2_3—C3_3—H3_3124.7C1_13—N1_13—C13_13111.6 (4)
C5_3—C4_3—C2_3115.5 (6)C2_13—C1_13—N1_13116.2 (5)
C5_3—C4_3—H4A_3108.4C2_13—C1_13—H1A_13108.2
C2_3—C4_3—H4A_3108.4N1_13—C1_13—H1A_13108.2
C5_3—C4_3—H4B_3108.4C2_13—C1_13—H1B_13108.2
C2_3—C4_3—H4B_3108.4N1_13—C1_13—H1B_13108.2
H4A_3—C4_3—H4B_3107.5H1A_13—C1_13—H1B_13107.4
C4_3—C5_3—C6_3115.3 (8)C1_13—C2_13—C3_13113.0 (5)
C4_3—C5_3—H5A_3108.5C1_13—C2_13—H2A_13109.0
C6_3—C5_3—H5A_3108.5C3_13—C2_13—H2A_13109.0
C4_3—C5_3—H5B_3108.5C1_13—C2_13—H2B_13109.0
C6_3—C5_3—H5B_3108.5C3_13—C2_13—H2B_13109.0
H5A_3—C5_3—H5B_3107.5H2A_13—C2_13—H2B_13107.8
C7_3—C6_3—C5_3119.6 (10)C4_13—C3_13—C2_13116.5 (7)
C7_3—C6_3—H6A_3107.4C4_13—C3_13—H3A_13108.2
C5_3—C6_3—H6A_3107.4C2_13—C3_13—H3A_13108.2
C7_3—C6_3—H6B_3107.4C4_13—C3_13—H3B_13108.2
C5_3—C6_3—H6B_3107.4C2_13—C3_13—H3B_13108.2
H6A_3—C6_3—H6B_3107.0H3A_13—C3_13—H3B_13107.3
C6_3—C7_3—C8_3120.0 (10)C3_13—C4_13—H4A_13109.5
C6_3—C7_3—H7A_3107.3C3_13—C4_13—H4B_13109.5
C8_3—C7_3—H7A_3107.3H4A_13—C4_13—H4B_13109.5
C6_3—C7_3—H7B_3107.3C3_13—C4_13—H4C_13109.5
C8_3—C7_3—H7B_3107.3H4A_13—C4_13—H4C_13109.5
H7A_3—C7_3—H7B_3106.9H4B_13—C4_13—H4C_13109.5
C7_3—C8_3—C9_3114.3 (11)N1_13—C5_13—C6_13115.1 (5)
C7_3—C8_3—H8A_3108.7N1_13—C5_13—H5A_13108.5
C9_3—C8_3—H8A_3108.7C6_13—C5_13—H5A_13108.5
C7_3—C8_3—H8B_3108.7N1_13—C5_13—H5B_13108.5
C9_3—C8_3—H8B_3108.7C6_13—C5_13—H5B_13108.5
H8A_3—C8_3—H8B_3107.6H5A_13—C5_13—H5B_13107.5
C10_3—C9_3—C8_3109.9 (11)C7_13—C6_13—C5_13111.3 (6)
C10_3—C9_3—H9A_3109.7C7_13—C6_13—H6A_13109.4
C8_3—C9_3—H9A_3109.7C5_13—C6_13—H6A_13109.4
C10_3—C9_3—H9B_3109.7C7_13—C6_13—H6B_13109.4
C8_3—C9_3—H9B_3109.7C5_13—C6_13—H6B_13109.4
H9A_3—C9_3—H9B_3108.2H6A_13—C6_13—H6B_13108.0
C11_3—C10_3—C9_3113.1 (13)C6_13—C7_13—C8_13112.8 (6)
C11_3—C10_3—H10A_3109.0C6_13—C7_13—H7A_13109.0
C9_3—C10_3—H10A_3109.0C8_13—C7_13—H7A_13109.0
C11_3—C10_3—H10B_3109.0C6_13—C7_13—H7B_13109.0
C9_3—C10_3—H10B_3109.0C8_13—C7_13—H7B_13109.0
H10A_3—C10_3—H10B_3107.8H7A_13—C7_13—H7B_13107.8
C10_3—C11_3—H11A_3109.5C7_13—C8_13—H8A_13109.5
C10_3—C11_3—H11B_3109.5C7_13—C8_13—H8B_13109.5
H11A_3—C11_3—H11B_3109.5H8A_13—C8_13—H8B_13109.5
C10_3—C11_3—H11C_3109.5C7_13—C8_13—H8C_13109.5
H11A_3—C11_3—H11C_3109.5H8A_13—C8_13—H8C_13109.5
H11B_3—C11_3—H11C_3109.5H8B_13—C8_13—H8C_13109.5
C5B_3—C4B_3—C2_3117.9 (11)C10_13—C9_13—N1_13116.9 (4)
C5B_3—C4B_3—H4BA_3107.8C10_13—C9_13—H9A_13108.1
C2_3—C4B_3—H4BA_3107.8N1_13—C9_13—H9A_13108.1
C5B_3—C4B_3—H4BB_3107.8C10_13—C9_13—H9B_13108.1
C2_3—C4B_3—H4BB_3107.8N1_13—C9_13—H9B_13108.1
H4BA_3—C4B_3—H4BB_3107.2H9A_13—C9_13—H9B_13107.3
C4B_3—C5B_3—C6B_3126.0 (18)C11_13—C10_13—C9_13109.4 (5)
C4B_3—C5B_3—H5BA_3105.8C11_13—C10_13—H10A_13109.8
C6B_3—C5B_3—H5BA_3105.8C9_13—C10_13—H10A_13109.8
C4B_3—C5B_3—H5BB_3105.8C11_13—C10_13—H10B_13109.8
C6B_3—C5B_3—H5BB_3105.8C9_13—C10_13—H10B_13109.8
H5BA_3—C5B_3—H5BB_3106.2H10A_13—C10_13—H10B_13108.2
C7B_3—C6B_3—C5B_3128 (2)C12_13—C11_13—C10_13117.9 (6)
C7B_3—C6B_3—H6BA_3105.2C12_13—C11_13—H11A_13107.8
C5B_3—C6B_3—H6BA_3105.2C10_13—C11_13—H11A_13107.8
C7B_3—C6B_3—H6BB_3105.2C12_13—C11_13—H11B_13107.8
C5B_3—C6B_3—H6BB_3105.2C10_13—C11_13—H11B_13107.8
H6BA_3—C6B_3—H6BB_3105.9H11A_13—C11_13—H11B_13107.2
C6B_3—C7B_3—C8B_3117 (2)C11_13—C12_13—H12A_13109.5
C6B_3—C7B_3—H7BA_3108.0C11_13—C12_13—H12B_13109.5
C8B_3—C7B_3—H7BA_3108.0H12A_13—C12_13—H12B_13109.5
C6B_3—C7B_3—H7BB_3108.0C11_13—C12_13—H12C_13109.5
C8B_3—C7B_3—H7BB_3108.0H12A_13—C12_13—H12C_13109.5
H7BA_3—C7B_3—H7BB_3107.2H12B_13—C12_13—H12C_13109.5
C7B_3—C8B_3—C9B_3111.4 (19)C14_13—C13_13—N1_13117.3 (5)
C7B_3—C8B_3—H8BA_3109.3C14_13—C13_13—H13A_13108.0
C9B_3—C8B_3—H8BA_3109.3N1_13—C13_13—H13A_13108.0
C7B_3—C8B_3—H8BB_3109.3C14_13—C13_13—H13B_13108.0
C9B_3—C8B_3—H8BB_3109.3N1_13—C13_13—H13B_13108.0
H8BA_3—C8B_3—H8BB_3108.0H13A_13—C13_13—H13B_13107.2
C10B_3—C9B_3—C8B_3117 (2)C15_13—C14_13—C13_13114.0 (5)
C10B_3—C9B_3—H9BA_3108.0C15_13—C14_13—H14A_13108.7
C8B_3—C9B_3—H9BA_3108.0C13_13—C14_13—H14A_13108.7
C10B_3—C9B_3—H9BB_3108.0C15_13—C14_13—H14B_13108.7
C8B_3—C9B_3—H9BB_3108.0C13_13—C14_13—H14B_13108.7
H9BA_3—C9B_3—H9BB_3107.2H14A_13—C14_13—H14B_13107.6
C11B_3—C10B_3—C9B_3113 (2)C14_13—C15_13—C16_13115.2 (5)
C11B_3—C10B_3—H10C_3109.1C14_13—C15_13—H15A_13108.5
C9B_3—C10B_3—H10C_3109.1C16_13—C15_13—H15A_13108.5
C11B_3—C10B_3—H10D_3109.1C14_13—C15_13—H15B_13108.5
C9B_3—C10B_3—H10D_3109.1C16_13—C15_13—H15B_13108.5
H10C_3—C10B_3—H10D_3107.8H15A_13—C15_13—H15B_13107.5
C10B_3—C11B_3—H11D_3109.5C15_13—C16_13—H16A_13109.5
C10B_3—C11B_3—H11E_3109.5C15_13—C16_13—H16B_13109.5
H11D_3—C11B_3—H11E_3109.5H16A_13—C16_13—H16B_13109.5
C10B_3—C11B_3—H11F_3109.5C15_13—C16_13—H16C_13109.5
H11D_3—C11B_3—H11F_3109.5H16A_13—C16_13—H16C_13109.5
H11E_3—C11B_3—H11F_3109.5H16B_13—C16_13—H16C_13109.5
C1_4—N1_4—N2_4107.4 (4)C5_14—N1_14—C13_14109.5 (8)
C1_4—N1_4—Ni3_16136.4 (4)C5_14—N1_14—C9_14108.6 (10)
N2_4—N1_4—Ni3_16113.2 (3)C13_14—N1_14—C9_14110.5 (9)
C3_4—N2_4—N1_4107.7 (4)C5_14—N1_14—C1_14111.7 (11)
C3_4—N2_4—Ni4_16138.2 (4)C13_14—N1_14—C1_14105.7 (8)
N1_4—N2_4—Ni4_16113.5 (3)C9_14—N1_14—C1_14110.8 (11)
N1_4—C1_4—C2_4111.0 (5)C2_14—C1_14—N1_14113.4 (10)
N1_4—C1_4—H1_4124.5C2_14—C1_14—H1A_14108.9
C2_4—C1_4—H1_4124.5N1_14—C1_14—H1A_14108.9
C1_4—C2_4—C3_4103.2 (4)C2_14—C1_14—H1B_14108.9
C1_4—C2_4—C4B_4129.3 (6)N1_14—C1_14—H1B_14108.9
C3_4—C2_4—C4B_4127.4 (6)H1A_14—C1_14—H1B_14107.7
C1_4—C2_4—C4_4129.3 (6)C3_14—C2_14—C1_14114.0 (10)
C3_4—C2_4—C4_4127.4 (6)C3_14—C2_14—H2A_14108.7
N2_4—C3_4—C2_4110.8 (5)C1_14—C2_14—H2A_14108.7
N2_4—C3_4—H3_4124.6C3_14—C2_14—H2B_14108.7
C2_4—C3_4—H3_4124.6C1_14—C2_14—H2B_14108.7
C2_4—C4_4—C5_4111.5 (13)H2A_14—C2_14—H2B_14107.6
C2_4—C4_4—H4A_4109.3C4_14—C3_14—C2_14113.1 (10)
C5_4—C4_4—H4A_4109.3C4_14—C3_14—H3A_14109.0
C2_4—C4_4—H4B_4109.3C2_14—C3_14—H3A_14109.0
C5_4—C4_4—H4B_4109.3C4_14—C3_14—H3B_14109.0
H4A_4—C4_4—H4B_4108.0C2_14—C3_14—H3B_14109.0
C6_4—C5_4—C4_4121.3 (14)H3A_14—C3_14—H3B_14107.8
C6_4—C5_4—H5A_4107.0C3_14—C4_14—H4A_14109.5
C4_4—C5_4—H5A_4107.0C3_14—C4_14—H4B_14109.5
C6_4—C5_4—H5B_4107.0H4A_14—C4_14—H4B_14109.5
C4_4—C5_4—H5B_4107.0C3_14—C4_14—H4C_14109.5
H5A_4—C5_4—H5B_4106.7H4A_14—C4_14—H4C_14109.5
C5_4—C6_4—C7_4114.1 (15)H4B_14—C4_14—H4C_14109.5
C5_4—C6_4—H6A_4108.7C6_14—C5_14—N1_14119.1 (9)
C7_4—C6_4—H6A_4108.7C6_14—C5_14—H5A_14107.6
C5_4—C6_4—H6B_4108.7N1_14—C5_14—H5A_14107.6
C7_4—C6_4—H6B_4108.7C6_14—C5_14—H5B_14107.6
H6A_4—C6_4—H6B_4107.6N1_14—C5_14—H5B_14107.6
C8_4—C7_4—C6_4116.2 (12)H5A_14—C5_14—H5B_14107.0
C8_4—C7_4—H7A_4108.2C5_14—C6_14—C7_14117.8 (10)
C6_4—C7_4—H7A_4108.2C5_14—C6_14—H6A_14107.9
C8_4—C7_4—H7B_4108.2C7_14—C6_14—H6A_14107.9
C6_4—C7_4—H7B_4108.2C5_14—C6_14—H6B_14107.9
H7A_4—C7_4—H7B_4107.4C7_14—C6_14—H6B_14107.9
C9_4—C8_4—C7_4113.0 (12)H6A_14—C6_14—H6B_14107.2
C9_4—C8_4—H8A_4109.0C6_14—C7_14—C8_14113.7 (11)
C7_4—C8_4—H8A_4109.0C6_14—C7_14—H7A_14108.8
C9_4—C8_4—H8B_4109.0C8_14—C7_14—H7A_14108.8
C7_4—C8_4—H8B_4109.0C6_14—C7_14—H7B_14108.8
H8A_4—C8_4—H8B_4107.8C8_14—C7_14—H7B_14108.8
C8_4—C9_4—C10_4112.4 (13)H7A_14—C7_14—H7B_14107.7
C8_4—C9_4—H9A_4109.1C7_14—C8_14—H8A_14109.5
C10_4—C9_4—H9A_4109.1C7_14—C8_14—H8B_14109.5
C8_4—C9_4—H9B_4109.1H8A_14—C8_14—H8B_14109.5
C10_4—C9_4—H9B_4109.1C7_14—C8_14—H8C_14109.5
H9A_4—C9_4—H9B_4107.9H8A_14—C8_14—H8C_14109.5
C11_4—C10_4—C9_4113.2 (16)H8B_14—C8_14—H8C_14109.5
C11_4—C10_4—H10A_4108.9C10_14—C9_14—N1_14118.3 (9)
C9_4—C10_4—H10A_4108.9C10_14—C9_14—H9A_14107.7
C11_4—C10_4—H10B_4108.9N1_14—C9_14—H9A_14107.7
C9_4—C10_4—H10B_4108.9C10_14—C9_14—H9B_14107.7
H10A_4—C10_4—H10B_4107.8N1_14—C9_14—H9B_14107.7
C10_4—C11_4—H11A_4109.5H9A_14—C9_14—H9B_14107.1
C10_4—C11_4—H11B_4109.5C9_14—C10_14—C11_14119.2 (10)
H11A_4—C11_4—H11B_4109.5C9_14—C10_14—H10A_14107.5
C10_4—C11_4—H11C_4109.5C11_14—C10_14—H10A_14107.5
H11A_4—C11_4—H11C_4109.5C9_14—C10_14—H10B_14107.5
H11B_4—C11_4—H11C_4109.5C11_14—C10_14—H10B_14107.5
C2_4—C4B_4—C5B_4116.4 (15)H10A_14—C10_14—H10B_14107.0
C2_4—C4B_4—H4BA_4108.2C10_14—C11_14—C12_14112.6 (12)
C5B_4—C4B_4—H4BA_4108.2C10_14—C11_14—H11A_14109.1
C2_4—C4B_4—H4BB_4108.2C12_14—C11_14—H11A_14109.1
C5B_4—C4B_4—H4BB_4108.2C10_14—C11_14—H11B_14109.1
H4BA_4—C4B_4—H4BB_4107.3C12_14—C11_14—H11B_14109.1
C4B_4—C5B_4—C6B_4106.4 (12)H11A_14—C11_14—H11B_14107.8
C4B_4—C5B_4—H5BA_4110.5C11_14—C12_14—H12A_14109.5
C6B_4—C5B_4—H5BA_4110.5C11_14—C12_14—H12B_14109.5
C4B_4—C5B_4—H5BB_4110.5H12A_14—C12_14—H12B_14109.5
C6B_4—C5B_4—H5BB_4110.5C11_14—C12_14—H12C_14109.5
H5BA_4—C5B_4—H5BB_4108.6H12A_14—C12_14—H12C_14109.5
C7B_4—C6B_4—C5B_4113.0 (12)H12B_14—C12_14—H12C_14109.5
C7B_4—C6B_4—H6BA_4109.0N1_14—C13_14—C14_14115.5 (11)
C5B_4—C6B_4—H6BA_4109.0N1_14—C13_14—H13A_14108.4
C7B_4—C6B_4—H6BB_4109.0C14_14—C13_14—H13A_14108.4
C5B_4—C6B_4—H6BB_4109.0N1_14—C13_14—H13B_14108.4
H6BA_4—C6B_4—H6BB_4107.8C14_14—C13_14—H13B_14108.4
C6B_4—C7B_4—C8B_4111.9 (12)H13A_14—C13_14—H13B_14107.5
C6B_4—C7B_4—H7BA_4109.2C15_14—C14_14—C13_14110.7 (12)
C8B_4—C7B_4—H7BA_4109.2C15_14—C14_14—H14A_14109.5
C6B_4—C7B_4—H7BB_4109.2C13_14—C14_14—H14A_14109.5
C8B_4—C7B_4—H7BB_4109.2C15_14—C14_14—H14B_14109.5
H7BA_4—C7B_4—H7BB_4107.9C13_14—C14_14—H14B_14109.5
C7B_4—C8B_4—C9B_4110.7 (12)H14A_14—C14_14—H14B_14108.1
C7B_4—C8B_4—H8BA_4109.5C14_14—C15_14—C16_14112.0 (11)
C9B_4—C8B_4—H8BA_4109.5C14_14—C15_14—H15A_14109.2
C7B_4—C8B_4—H8BB_4109.5C16_14—C15_14—H15A_14109.2
C9B_4—C8B_4—H8BB_4109.5C14_14—C15_14—H15B_14109.2
H8BA_4—C8B_4—H8BB_4108.1C16_14—C15_14—H15B_14109.2
C10B_4—C9B_4—C8B_4111.9 (14)H15A_14—C15_14—H15B_14107.9
C10B_4—C9B_4—H9BA_4109.2C15_14—C16_14—H16A_14109.5
C8B_4—C9B_4—H9BA_4109.2C15_14—C16_14—H16B_14109.5
C10B_4—C9B_4—H9BB_4109.2H16A_14—C16_14—H16B_14109.5
C8B_4—C9B_4—H9BB_4109.2C15_14—C16_14—H16C_14109.5
H9BA_4—C9B_4—H9BB_4107.9H16A_14—C16_14—H16C_14109.5
C11B_4—C10B_4—C9B_4112.2 (16)H16B_14—C16_14—H16C_14109.5
C11B_4—C10B_4—H10C_4109.2C5_15—N1_15—C13_15109.5 (18)
C9B_4—C10B_4—H10C_4109.2C5_15—N1_15—C1_15114.2 (18)
C11B_4—C10B_4—H10D_4109.2C13_15—N1_15—C1_15103.8 (16)
C9B_4—C10B_4—H10D_4109.2C5_15—N1_15—C9_15108.7 (17)
H10C_4—C10B_4—H10D_4107.9C13_15—N1_15—C9_15111.2 (16)
C10B_4—C11B_4—H11D_4109.5C1_15—N1_15—C9_15109.4 (18)
C10B_4—C11B_4—H11E_4109.5C2_15—C1_15—N1_15113.9 (17)
H11D_4—C11B_4—H11E_4109.5C2_15—C1_15—H1A_15108.8
C10B_4—C11B_4—H11F_4109.5N1_15—C1_15—H1A_15108.8
H11D_4—C11B_4—H11F_4109.5C2_15—C1_15—H1B_15108.8
H11E_4—C11B_4—H11F_4109.5N1_15—C1_15—H1B_15108.8
C1_5—N1_5—N2_5107.3 (4)H1A_15—C1_15—H1B_15107.7
C1_5—N1_5—Ni4_16137.8 (4)C3_15—C2_15—C1_15113 (2)
N2_5—N1_5—Ni4_16113.9 (3)C3_15—C2_15—H2A_15108.9
C3_5—N2_5—N1_5108.2 (5)C1_15—C2_15—H2A_15108.9
C3_5—N2_5—Ni2_16i138.5 (4)C3_15—C2_15—H2B_15108.9
N1_5—N2_5—Ni2_16i113.3 (3)C1_15—C2_15—H2B_15108.9
N1_5—C1_5—C2_5111.2 (5)H2A_15—C2_15—H2B_15107.7
N1_5—C1_5—H1_5124.4C2_15—C3_15—C4_15117 (2)
C2_5—C1_5—H1_5124.4C2_15—C3_15—H3A_15108.0
C1_5—C2_5—C3_5103.4 (5)C4_15—C3_15—H3A_15108.0
C1_5—C2_5—C4B_5129.1 (6)C2_15—C3_15—H3B_15108.0
C3_5—C2_5—C4B_5127.4 (6)C4_15—C3_15—H3B_15108.0
C1_5—C2_5—C4_5129.1 (6)H3A_15—C3_15—H3B_15107.3
C3_5—C2_5—C4_5127.4 (6)C3_15—C4_15—H4A_15109.5
N2_5—C3_5—C2_5110.0 (5)C3_15—C4_15—H4B_15109.5
N2_5—C3_5—H3_5125.0H4A_15—C4_15—H4B_15109.5
C2_5—C3_5—H3_5125.0C3_15—C4_15—H4C_15109.5
C5_5—C4_5—C2_5114.3 (9)H4A_15—C4_15—H4C_15109.5
C5_5—C4_5—H4A_5108.7H4B_15—C4_15—H4C_15109.5
C2_5—C4_5—H4A_5108.7N1_15—C5_15—C6_15115.8 (18)
C5_5—C4_5—H4B_5108.7N1_15—C5_15—H5A_15108.3
C2_5—C4_5—H4B_5108.7C6_15—C5_15—H5A_15108.3
H4A_5—C4_5—H4B_5107.6N1_15—C5_15—H5B_15108.3
C4_5—C5_5—C6_5115.1 (13)C6_15—C5_15—H5B_15108.3
C4_5—C5_5—H5A_5108.5H5A_15—C5_15—H5B_15107.4
C6_5—C5_5—H5A_5108.5C7_15—C6_15—C5_15112 (2)
C4_5—C5_5—H5B_5108.5C7_15—C6_15—H6A_15109.1
C6_5—C5_5—H5B_5108.5C5_15—C6_15—H6A_15109.1
H5A_5—C5_5—H5B_5107.5C7_15—C6_15—H6B_15109.1
C7_5—C6_5—C5_5108.7 (14)C5_15—C6_15—H6B_15109.1
C7_5—C6_5—H6A_5109.9H6A_15—C6_15—H6B_15107.9
C5_5—C6_5—H6A_5109.9C8_15—C7_15—C6_15115 (2)
C7_5—C6_5—H6B_5109.9C8_15—C7_15—H7A_15108.4
C5_5—C6_5—H6B_5109.9C6_15—C7_15—H7A_15108.4
H6A_5—C6_5—H6B_5108.3C8_15—C7_15—H7B_15108.4
C8_5—C7_5—C6_5117.0 (17)C6_15—C7_15—H7B_15108.4
C8_5—C7_5—H7A_5108.1H7A_15—C7_15—H7B_15107.5
C6_5—C7_5—H7A_5108.1C7_15—C8_15—H8A_15109.5
C8_5—C7_5—H7B_5108.1C7_15—C8_15—H8B_15109.5
C6_5—C7_5—H7B_5108.1H8A_15—C8_15—H8B_15109.5
H7A_5—C7_5—H7B_5107.3C7_15—C8_15—H8C_15109.5
C9_5—C8_5—C7_5125.7 (19)H8A_15—C8_15—H8C_15109.5
C9_5—C8_5—H8A_5105.9H8B_15—C8_15—H8C_15109.5
C7_5—C8_5—H8A_5105.9C10_15—C9_15—N1_15123 (2)
C9_5—C8_5—H8B_5105.9C10_15—C9_15—H9A_15106.7
C7_5—C8_5—H8B_5105.9N1_15—C9_15—H9A_15106.7
H8A_5—C8_5—H8B_5106.2C10_15—C9_15—H9B_15106.7
C8_5—C9_5—C10_5113.3 (18)N1_15—C9_15—H9B_15106.7
C8_5—C9_5—H9A_5108.9H9A_15—C9_15—H9B_15106.6
C10_5—C9_5—H9A_5108.9C9_15—C10_15—C11_15120 (2)
C8_5—C9_5—H9B_5108.9C9_15—C10_15—H10A_15107.3
C10_5—C9_5—H9B_5108.9C11_15—C10_15—H10A_15107.3
H9A_5—C9_5—H9B_5107.7C9_15—C10_15—H10B_15107.3
C11_5—C10_5—C9_5103.1 (17)C11_15—C10_15—H10B_15107.3
C11_5—C10_5—H10A_5111.2H10A_15—C10_15—H10B_15106.9
C9_5—C10_5—H10A_5111.2C10_15—C11_15—C12_15117 (3)
C11_5—C10_5—H10B_5111.2C10_15—C11_15—H11A_15108.1
C9_5—C10_5—H10B_5111.2C12_15—C11_15—H11A_15108.1
H10A_5—C10_5—H10B_5109.1C10_15—C11_15—H11B_15108.1
C10_5—C11_5—H11A_5109.5C12_15—C11_15—H11B_15108.1
C10_5—C11_5—H11B_5109.5H11A_15—C11_15—H11B_15107.3
H11A_5—C11_5—H11B_5109.5C11_15—C12_15—H12A_15109.5
C10_5—C11_5—H11C_5109.5C11_15—C12_15—H12B_15109.5
H11A_5—C11_5—H11C_5109.5H12A_15—C12_15—H12B_15109.5
H11B_5—C11_5—H11C_5109.5C11_15—C12_15—H12C_15109.5
C2_5—C4B_5—C5B_5112.3 (10)H12A_15—C12_15—H12C_15109.5
C2_5—C4B_5—H4BA_5109.2H12B_15—C12_15—H12C_15109.5
C5B_5—C4B_5—H4BA_5109.2N1_15—C13_15—C14_15114.3 (19)
C2_5—C4B_5—H4BB_5109.2N1_15—C13_15—H13A_15108.7
C5B_5—C4B_5—H4BB_5109.2C14_15—C13_15—H13A_15108.7
H4BA_5—C4B_5—H4BB_5107.9N1_15—C13_15—H13B_15108.7
C6B_5—C5B_5—C4B_5115.9 (13)C14_15—C13_15—H13B_15108.7
C6B_5—C5B_5—H5BA_5108.3H13A_15—C13_15—H13B_15107.6
C4B_5—C5B_5—H5BA_5108.3C15_15—C14_15—C13_15112 (2)
C6B_5—C5B_5—H5BB_5108.3C15_15—C14_15—H14A_15109.3
C4B_5—C5B_5—H5BB_5108.3C13_15—C14_15—H14A_15109.3
H5BA_5—C5B_5—H5BB_5107.4C15_15—C14_15—H14B_15109.3
C7B_5—C6B_5—C5B_5107.5 (15)C13_15—C14_15—H14B_15109.3
C7B_5—C6B_5—H6BA_5110.2H14A_15—C14_15—H14B_15108.0
C5B_5—C6B_5—H6BA_5110.2C14_15—C15_15—C16_15120 (3)
C7B_5—C6B_5—H6BB_5110.2C14_15—C15_15—H15A_15107.3
C5B_5—C6B_5—H6BB_5110.2C16_15—C15_15—H15A_15107.3
H6BA_5—C6B_5—H6BB_5108.5C14_15—C15_15—H15B_15107.3
C8B_5—C7B_5—C6B_5103.7 (16)C16_15—C15_15—H15B_15107.3
C8B_5—C7B_5—H7BA_5111.0H15A_15—C15_15—H15B_15106.9
C6B_5—C7B_5—H7BA_5111.0C15_15—C16_15—H16A_15109.5
C8B_5—C7B_5—H7BB_5111.0C15_15—C16_15—H16B_15109.5
C6B_5—C7B_5—H7BB_5111.0H16A_15—C16_15—H16B_15109.5
H7BA_5—C7B_5—H7BB_5109.0C15_15—C16_15—H16C_15109.5
C9B_5—C8B_5—C7B_5109.7 (16)H16A_15—C16_15—H16C_15109.5
C9B_5—C8B_5—H8BA_5109.7H16B_15—C16_15—H16C_15109.5
C7B_5—C8B_5—H8BA_5109.7C5B_15—N1B_15—C1B_15113.3 (19)
C9B_5—C8B_5—H8BB_5109.7C5B_15—N1B_15—C13B_15113.2 (19)
C7B_5—C8B_5—H8BB_5109.7C1B_15—N1B_15—C13B_15106.6 (18)
H8BA_5—C8B_5—H8BB_5108.2C5B_15—N1B_15—C9B_15107.0 (17)
C8B_5—C9B_5—C10B_5101.6 (16)C1B_15—N1B_15—C9B_15110.7 (16)
C8B_5—C9B_5—H9BA_5111.5C13B_15—N1B_15—C9B_15105.9 (17)
C10B_5—C9B_5—H9BA_5111.5C2B_15—C1B_15—N1B_15121 (2)
C8B_5—C9B_5—H9BB_5111.5C2B_15—C1B_15—H1C_15107.0
C10B_5—C9B_5—H9BB_5111.5N1B_15—C1B_15—H1C_15107.0
H9BA_5—C9B_5—H9BB_5109.3C2B_15—C1B_15—H1D_15107.0
C11B_5—C10B_5—C9B_5100.2 (19)N1B_15—C1B_15—H1D_15107.0
C11B_5—C10B_5—H10C_5111.7H1C_15—C1B_15—H1D_15106.7
C9B_5—C10B_5—H10C_5111.7C3B_15—C2B_15—C1B_15112 (2)
C11B_5—C10B_5—H10D_5111.7C3B_15—C2B_15—H2C_15109.3
C9B_5—C10B_5—H10D_5111.7C1B_15—C2B_15—H2C_15109.3
H10C_5—C10B_5—H10D_5109.5C3B_15—C2B_15—H2D_15109.3
C10B_5—C11B_5—H11D_5109.5C1B_15—C2B_15—H2D_15109.3
C10B_5—C11B_5—H11E_5109.5H2C_15—C2B_15—H2D_15107.9
H11D_5—C11B_5—H11E_5109.5C2B_15—C3B_15—C4B_15120 (3)
C10B_5—C11B_5—H11F_5109.5C2B_15—C3B_15—H3C_15107.2
H11D_5—C11B_5—H11F_5109.5C4B_15—C3B_15—H3C_15107.2
H11E_5—C11B_5—H11F_5109.5C2B_15—C3B_15—H3D_15107.2
C1_6—N1_6—N2_6107.6 (4)C4B_15—C3B_15—H3D_15107.2
C1_6—N1_6—Ni4_16138.9 (4)H3C_15—C3B_15—H3D_15106.9
N2_6—N1_6—Ni4_16113.3 (3)C3B_15—C4B_15—H4D_15109.5
C3_6—N2_6—N1_6108.0 (4)C3B_15—C4B_15—H4E_15109.5
C3_6—N2_6—Ni1_16137.8 (4)H4D_15—C4B_15—H4E_15109.5
N1_6—N2_6—Ni1_16113.6 (3)C3B_15—C4B_15—H4F_15109.5
N1_6—C1_6—C2_6110.5 (5)H4D_15—C4B_15—H4F_15109.5
N1_6—C1_6—H1_6124.8H4E_15—C4B_15—H4F_15109.5
C2_6—C1_6—H1_6124.8C6B_15—C5B_15—N1B_15117.4 (19)
C1_6—C2_6—C3_6103.8 (5)C6B_15—C5B_15—H5C_15108.0
C1_6—C2_6—C4_6127.6 (6)N1B_15—C5B_15—H5C_15108.0
C3_6—C2_6—C4_6128.6 (6)C6B_15—C5B_15—H5D_15108.0
N2_6—C3_6—C2_6110.1 (5)N1B_15—C5B_15—H5D_15108.0
N2_6—C3_6—H3_6125.0H5C_15—C5B_15—H5D_15107.2
C2_6—C3_6—H3_6125.0C7B_15—C6B_15—C5B_15113 (2)
C2_6—C4_6—C5_6112.5 (6)C7B_15—C6B_15—H6C_15109.0
C2_6—C4_6—H4A_6109.1C5B_15—C6B_15—H6C_15109.0
C5_6—C4_6—H4A_6109.1C7B_15—C6B_15—H6D_15109.0
C2_6—C4_6—H4B_6109.1C5B_15—C6B_15—H6D_15109.0
C5_6—C4_6—H4B_6109.1H6C_15—C6B_15—H6D_15107.8
H4A_6—C4_6—H4B_6107.8C8B_15—C7B_15—C6B_15114 (2)
C4_6—C5_6—C6_6116.1 (7)C8B_15—C7B_15—H7C_15108.6
C4_6—C5_6—H5A_6108.3C6B_15—C7B_15—H7C_15108.6
C6_6—C5_6—H5A_6108.3C8B_15—C7B_15—H7D_15108.6
C4_6—C5_6—H5B_6108.3C6B_15—C7B_15—H7D_15108.6
C6_6—C5_6—H5B_6108.3H7C_15—C7B_15—H7D_15107.6
H5A_6—C5_6—H5B_6107.4C7B_15—C8B_15—H8D_15109.5
C7_6—C6_6—C5_6116.4 (8)C7B_15—C8B_15—H8E_15109.5
C7_6—C6_6—H6A_6108.2H8D_15—C8B_15—H8E_15109.5
C5_6—C6_6—H6A_6108.2C7B_15—C8B_15—H8F_15109.5
C7_6—C6_6—H6B_6108.2H8D_15—C8B_15—H8F_15109.5
C5_6—C6_6—H6B_6108.2H8E_15—C8B_15—H8F_15109.5
H6A_6—C6_6—H6B_6107.3C10B_15—C9B_15—N1B_15118.5 (19)
C6_6—C7_6—C8_6115.5 (9)C10B_15—C9B_15—H9C_15107.7
C6_6—C7_6—H7A_6108.4N1B_15—C9B_15—H9C_15107.7
C8_6—C7_6—H7A_6108.4C10B_15—C9B_15—H9D_15107.7
C6_6—C7_6—H7B_6108.4N1B_15—C9B_15—H9D_15107.7
C8_6—C7_6—H7B_6108.4H9C_15—C9B_15—H9D_15107.1
H7A_6—C7_6—H7B_6107.5C9B_15—C10B_15—C11B_15123 (2)
C7_6—C8_6—C9_6113.5 (10)C9B_15—C10B_15—H10C_15106.7
C7_6—C8_6—H8A_6108.9C11B_15—C10B_15—H10C_15106.7
C9_6—C8_6—H8A_6108.9C9B_15—C10B_15—H10D_15106.7
C7_6—C8_6—H8B_6108.9C11B_15—C10B_15—H10D_15106.7
C9_6—C8_6—H8B_6108.9H10C_15—C10B_15—H10D_15106.6
H8A_6—C8_6—H8B_6107.7C10B_15—C11B_15—C12B_15113 (3)
C10_6—C9_6—C8_6117.3 (13)C10B_15—C11B_15—H11C_15109.0
C10_6—C9_6—H9A_6108.0C12B_15—C11B_15—H11C_15109.0
C8_6—C9_6—H9A_6108.0C10B_15—C11B_15—H11D_15109.0
C10_6—C9_6—H9B_6108.0C12B_15—C11B_15—H11D_15109.0
C8_6—C9_6—H9B_6108.0H11C_15—C11B_15—H11D_15107.8
H9A_6—C9_6—H9B_6107.2C11B_15—C12B_15—H12D_15109.5
C9_6—C10_6—C11_6114.8 (15)C11B_15—C12B_15—H12E_15109.5
C9_6—C10_6—H10A_6108.6H12D_15—C12B_15—H12E_15109.5
C11_6—C10_6—H10A_6108.6C11B_15—C12B_15—H12F_15109.5
C9_6—C10_6—H10B_6108.6H12D_15—C12B_15—H12F_15109.5
C11_6—C10_6—H10B_6108.6H12E_15—C12B_15—H12F_15109.5
H10A_6—C10_6—H10B_6107.5N1B_15—C13B_15—C14B_15121.0 (18)
C10_6—C11_6—H11A_6109.5N1B_15—C13B_15—H13C_15107.1
C10_6—C11_6—H11B_6109.5C14B_15—C13B_15—H13C_15107.1
H11A_6—C11_6—H11B_6109.5N1B_15—C13B_15—H13D_15107.1
C10_6—C11_6—H11C_6109.5C14B_15—C13B_15—H13D_15107.1
H11A_6—C11_6—H11C_6109.5H13C_15—C13B_15—H13D_15106.8
H11B_6—C11_6—H11C_6109.5C15B_15—C14B_15—C13B_15105.3 (19)
C1_7—N1_7—N2_7107.3 (4)C15B_15—C14B_15—H14C_15110.7
C1_7—N1_7—Ni8_16139.4 (3)C13B_15—C14B_15—H14C_15110.7
N2_7—N1_7—Ni8_16113.3 (3)C15B_15—C14B_15—H14D_15110.7
C3_7—N2_7—N1_7107.6 (4)C13B_15—C14B_15—H14D_15110.7
C3_7—N2_7—Ni5_16138.4 (3)H14C_15—C14B_15—H14D_15108.8
N1_7—N2_7—Ni5_16114.0 (3)C14B_15—C15B_15—C16B_15119 (2)
N1_7—C1_7—C2_7110.8 (4)C14B_15—C15B_15—H15C_15107.6
N1_7—C1_7—H1_7124.6C16B_15—C15B_15—H15C_15107.6
C2_7—C1_7—H1_7124.6C14B_15—C15B_15—H15D_15107.6
C3_7—C2_7—C1_7103.5 (4)C16B_15—C15B_15—H15D_15107.6
C3_7—C2_7—C4_7127.2 (5)H15C_15—C15B_15—H15D_15107.0
C1_7—C2_7—C4_7129.2 (5)C15B_15—C16B_15—H16D_15109.5
N2_7—C3_7—C2_7110.9 (4)C15B_15—C16B_15—H16E_15109.5
N2_7—C3_7—H3_7124.6H16D_15—C16B_15—H16E_15109.5
C2_7—C3_7—H3_7124.6C15B_15—C16B_15—H16F_15109.5
C2_7—C4_7—C5B_7114.2 (5)H16D_15—C16B_15—H16F_15109.5
C2_7—C4_7—C5_7114.2 (5)H16E_15—C16B_15—H16F_15109.5
C2_7—C4_7—H4A_7108.7
C1_1—N1_1—N2_1—C3_1−0.4 (7)N1_8—C1_8—C2_8—C3_8−0.1 (5)
Ni1_16—N1_1—N2_1—C3_1170.0 (4)N1_8—C1_8—C2_8—C4_8−178.8 (5)
C1_1—N1_1—N2_1—Ni3_16i−168.8 (4)N1_8—N2_8—C3_8—C2_80.2 (6)
Ni1_16—N1_1—N2_1—Ni3_16i1.7 (5)Ni6_16—N2_8—C3_8—C2_8175.7 (4)
N2_1—N1_1—C1_1—C2_10.7 (7)C1_8—C2_8—C3_8—N2_8−0.1 (6)
Ni1_16—N1_1—C1_1—C2_1−167.0 (5)C4_8—C2_8—C3_8—N2_8178.8 (5)
N1_1—C1_1—C2_1—C3_1−0.6 (8)C3_8—C2_8—C4_8—C5_8−166.9 (5)
N1_1—C1_1—C2_1—C4_1176.5 (7)C1_8—C2_8—C4_8—C5_811.6 (8)
N1_1—N2_1—C3_1—C2_10.0 (7)C2_8—C4_8—C5_8—C6_8−75.8 (6)
Ni3_16i—N2_1—C3_1—C2_1163.4 (5)C4_8—C5_8—C6_8—C7_8−171.9 (5)
C1_1—C2_1—C3_1—N2_10.3 (7)C5_8—C6_8—C7_8—C8_8176.3 (6)
C4_1—C2_1—C3_1—N2_1−176.7 (7)C6_8—C7_8—C8_8—C9_8179.2 (6)
C3_1—C2_1—C4_1—C5_1169.1 (7)C7_8—C8_8—C9_8—C10_8−179.4 (7)
C1_1—C2_1—C4_1—C5_1−7.3 (11)C8_8—C9_8—C10_8—C11_8177.7 (8)
C2_1—C4_1—C5_1—C6_1−177.7 (7)C1_9—N1_9—N2_9—C3_90.2 (5)
C4_1—C5_1—C6_1—C7_1−174.6 (8)Ni8_16—N1_9—N2_9—C3_9−171.0 (3)
C5_1—C6_1—C7_1—C8_1−179.2 (8)C1_9—N1_9—N2_9—Ni7_16175.8 (3)
C6_1—C7_1—C8_1—C9_1−175.8 (10)Ni8_16—N1_9—N2_9—Ni7_164.7 (3)
C7_1—C8_1—C9_1—C10_1177.0 (11)N2_9—N1_9—C1_9—C2_9−0.1 (5)
C8_1—C9_1—C10_1—C11_1−178.1 (13)Ni8_16—N1_9—C1_9—C2_9168.0 (3)
C1_2—N1_2—N2_2—C3_2−0.1 (6)N1_9—C1_9—C2_9—C3_90.0 (5)
Ni2_16—N1_2—N2_2—C3_2179.9 (4)N1_9—C1_9—C2_9—C4_9−176.8 (5)
C1_2—N1_2—N2_2—Ni1_16−177.5 (4)N1_9—N2_9—C3_9—C2_9−0.2 (5)
Ni2_16—N1_2—N2_2—Ni1_162.5 (4)Ni7_16—N2_9—C3_9—C2_9−174.1 (3)
N2_2—N1_2—C1_2—C2_20.1 (7)C1_9—C2_9—C3_9—N2_90.1 (5)
Ni2_16—N1_2—C1_2—C2_2−180.0 (5)C4_9—C2_9—C3_9—N2_9176.9 (5)
N1_2—C1_2—C2_2—C3_20.0 (8)C3_9—C2_9—C4_9—C5_9−93.0 (7)
N1_2—C1_2—C2_2—C4_2−177.3 (7)C1_9—C2_9—C4_9—C5_983.0 (7)
N1_2—N2_2—C3_2—C2_20.1 (7)C2_9—C4_9—C5_9—C6_9−63.3 (6)
Ni1_16—N2_2—C3_2—C2_2176.5 (5)C4_9—C5_9—C6_9—C7_9−70.7 (7)
C1_2—C2_2—C3_2—N2_20.0 (8)C5_9—C6_9—C7_9—C8_9178.5 (5)
C4_2—C2_2—C3_2—N2_2177.1 (8)C6_9—C7_9—C8_9—C9_9175.0 (6)
C3_2—C2_2—C4_2—C5_229.1 (15)C7_9—C8_9—C9_9—C10_9179.8 (7)
C1_2—C2_2—C4_2—C5_2−154.3 (8)C8_9—C9_9—C10_9—C11_9−178.2 (8)
C2_2—C4_2—C5_2—C6_2−178.1 (8)C1_10—N1_10—N2_10—C3_10−0.7 (5)
C4_2—C5_2—C6_2—C7_2−174.9 (9)Ni6_16—N1_10—N2_10—C3_10−170.4 (3)
C5_2—C6_2—C7_2—C8_2−179.5 (8)C1_10—N1_10—N2_10—Ni7_16165.7 (3)
C6_2—C7_2—C8_2—C9_2−176.5 (8)Ni6_16—N1_10—N2_10—Ni7_16−4.0 (4)
C7_2—C8_2—C9_2—C10_2−179.0 (8)N2_10—N1_10—C1_10—C2_100.4 (5)
C8_2—C9_2—C10_2—C11_2−176.0 (9)Ni6_16—N1_10—C1_10—C2_10166.3 (4)
C1_3—N1_3—N2_3—C3_3−0.8 (6)N1_10—C1_10—C2_10—C3_100.1 (6)
Ni3_16—N1_3—N2_3—C3_3−173.0 (4)N1_10—C1_10—C2_10—C4B_10−173.3 (5)
C1_3—N1_3—N2_3—Ni2_16172.5 (3)N1_10—C1_10—C2_10—C4_10−173.3 (5)
Ni3_16—N1_3—N2_3—Ni2_160.3 (4)N1_10—N2_10—C3_10—C2_100.8 (5)
N2_3—N1_3—C1_3—C2_31.1 (6)Ni7_16—N2_10—C3_10—C2_10−161.2 (4)
Ni3_16—N1_3—C1_3—C2_3170.3 (4)C1_10—C2_10—C3_10—N2_10−0.5 (6)
N1_3—C1_3—C2_3—C3_3−1.0 (7)C4B_10—C2_10—C3_10—N2_10172.9 (5)
N1_3—C1_3—C2_3—C4B_3179.6 (6)C4_10—C2_10—C3_10—N2_10172.9 (5)
N1_3—C1_3—C2_3—C4_3179.6 (6)C1_10—C2_10—C4_10—C5_1094.2 (12)
N1_3—N2_3—C3_3—C2_30.2 (7)C3_10—C2_10—C4_10—C5_10−77.7 (13)
Ni2_16—N2_3—C3_3—C2_3−170.9 (4)C2_10—C4_10—C5_10—C6_10176.6 (13)
C1_3—C2_3—C3_3—N2_30.5 (7)C4_10—C5_10—C6_10—C7_10172.2 (18)
C4B_3—C2_3—C3_3—N2_3179.9 (6)C5_10—C6_10—C7_10—C8_10−177.1 (19)
C4_3—C2_3—C3_3—N2_3179.9 (6)C6_10—C7_10—C8_10—C9_10178 (2)
C1_3—C2_3—C4_3—C5_3166.7 (7)C7_10—C8_10—C9_10—C10_10−115 (3)
C3_3—C2_3—C4_3—C5_3−12.6 (11)C8_10—C9_10—C10_10—C11_10−136 (3)
C2_3—C4_3—C5_3—C6_3−64.9 (11)C1_10—C2_10—C4B_10—C5B_1077.6 (13)
C4_3—C5_3—C6_3—C7_3−178.9 (9)C3_10—C2_10—C4B_10—C5B_10−94.2 (13)
C5_3—C6_3—C7_3—C8_3179.5 (11)C2_10—C4B_10—C5B_10—C6B_10−179.6 (15)
C6_3—C7_3—C8_3—C9_3174.8 (11)C4B_10—C5B_10—C6B_10—C7B_10177 (2)
C7_3—C8_3—C9_3—C10_3178.8 (11)C5B_10—C6B_10—C7B_10—C8B_10−175 (2)
C8_3—C9_3—C10_3—C11_3−79.8 (17)C6B_10—C7B_10—C8B_10—C9B_10−175 (2)
C1_3—C2_3—C4B_3—C5B_3134.3 (14)C7B_10—C8B_10—C9B_10—C10B_10151 (3)
C3_3—C2_3—C4B_3—C5B_3−44.9 (16)C8B_10—C9B_10—C10B_10—C11B_10162 (3)
C2_3—C4B_3—C5B_3—C6B_346 (3)C1_11—N1_11—N2_11—C3_11−1.0 (5)
C4B_3—C5B_3—C6B_3—C7B_3148 (3)Ni6_16—N1_11—N2_11—C3_11171.6 (3)
C5B_3—C6B_3—C7B_3—C8B_3138 (3)C1_11—N1_11—N2_11—Ni8_16ii−177.6 (3)
C6B_3—C7B_3—C8B_3—C9B_3−100 (3)Ni6_16—N1_11—N2_11—Ni8_16ii−5.1 (4)
C7B_3—C8B_3—C9B_3—C10B_3160 (3)N2_11—N1_11—C1_11—C2_11−0.1 (6)
C8B_3—C9B_3—C10B_3—C11B_3167 (4)Ni6_16—N1_11—C1_11—C2_11−169.7 (4)
C1_4—N1_4—N2_4—C3_40.2 (5)N1_11—C1_11—C2_11—C3_111.0 (6)
Ni3_16—N1_4—N2_4—C3_4−163.5 (3)N1_11—C1_11—C2_11—C4_11175.2 (5)
C1_4—N1_4—N2_4—Ni4_16172.7 (3)N1_11—N2_11—C3_11—C2_111.7 (6)
Ni3_16—N1_4—N2_4—Ni4_168.9 (4)Ni8_16ii—N2_11—C3_11—C2_11177.1 (4)
N2_4—N1_4—C1_4—C2_4−0.1 (6)C1_11—C2_11—C3_11—N2_11−1.6 (6)
Ni3_16—N1_4—C1_4—C2_4157.9 (4)C4_11—C2_11—C3_11—N2_11−175.8 (5)
N1_4—C1_4—C2_4—C3_4−0.1 (6)C3_11—C2_11—C4_11—C5_1186.0 (7)
N1_4—C1_4—C2_4—C4B_4−177.4 (5)C1_11—C2_11—C4_11—C5_11−86.8 (7)
N1_4—C1_4—C2_4—C4_4−177.4 (5)C2_11—C4_11—C5_11—C6_11174.0 (5)
N1_4—N2_4—C3_4—C2_4−0.3 (6)C4_11—C5_11—C6_11—C7_11−178.9 (5)
Ni4_16—N2_4—C3_4—C2_4−169.8 (4)C5_11—C6_11—C7_11—C8_11177.6 (5)
C1_4—C2_4—C3_4—N2_40.2 (6)C6_11—C7_11—C8_11—C9_11179.8 (5)
C4B_4—C2_4—C3_4—N2_4177.6 (5)C7_11—C8_11—C9_11—C10_11−178.8 (6)
C4_4—C2_4—C3_4—N2_4177.6 (5)C8_11—C9_11—C10_11—C11_11178.7 (6)
C1_4—C2_4—C4_4—C5_473.2 (11)C1_12—N1_12—N2_12—C3_120.2 (5)
C3_4—C2_4—C4_4—C5_4−103.5 (11)Ni7_16—N1_12—N2_12—C3_12−170.8 (3)
C2_4—C4_4—C5_4—C6_4−64 (3)C1_12—N1_12—N2_12—Ni5_16ii174.4 (3)
C4_4—C5_4—C6_4—C7_4−62 (3)Ni7_16—N1_12—N2_12—Ni5_16ii3.3 (4)
C5_4—C6_4—C7_4—C8_4−176.8 (14)N2_12—N1_12—C1_12—C2_120.2 (6)
C6_4—C7_4—C8_4—C9_467.4 (18)Ni7_16—N1_12—C1_12—C2_12167.5 (4)
C7_4—C8_4—C9_4—C10_4169.6 (17)N1_12—C1_12—C2_12—C3_12−0.5 (6)
C8_4—C9_4—C10_4—C11_4−178.4 (19)N1_12—C1_12—C2_12—C4_12−175.7 (5)
C1_4—C2_4—C4B_4—C5B_473.1 (12)N1_12—N2_12—C3_12—C2_12−0.6 (5)
C3_4—C2_4—C4B_4—C5B_4−103.6 (11)Ni5_16ii—N2_12—C3_12—C2_12−172.7 (3)
C2_4—C4B_4—C5B_4—C6B_4−79 (2)C1_12—C2_12—C3_12—N2_120.7 (6)
C4B_4—C5B_4—C6B_4—C7B_4−174.0 (17)C4_12—C2_12—C3_12—N2_12176.0 (4)
C5B_4—C6B_4—C7B_4—C8B_4178.3 (19)C1_12—C2_12—C4_12—C5_12100.0 (6)
C6B_4—C7B_4—C8B_4—C9B_4172.4 (15)C3_12—C2_12—C4_12—C5_12−74.1 (6)
C7B_4—C8B_4—C9B_4—C10B_4−172.2 (18)C2_12—C4_12—C5_12—C6_12175.9 (4)
C8B_4—C9B_4—C10B_4—C11B_4177 (2)C4_12—C5_12—C6_12—C7_12−179.8 (5)
C1_5—N1_5—N2_5—C3_50.4 (6)C5_12—C6_12—C7_12—C8_12177.3 (5)
Ni4_16—N1_5—N2_5—C3_5−170.5 (4)C6_12—C7_12—C8_12—C9_12178.9 (5)
C1_5—N1_5—N2_5—Ni2_16i179.0 (4)C7_12—C8_12—C9_12—C10_12177.7 (6)
Ni4_16—N1_5—N2_5—Ni2_16i8.2 (4)C8_12—C9_12—C10_12—C11_12179.0 (6)
N2_5—N1_5—C1_5—C2_5−0.2 (7)C5_13—N1_13—C1_13—C2_1369.3 (6)
Ni4_16—N1_5—C1_5—C2_5167.4 (5)C9_13—N1_13—C1_13—C2_13−169.2 (5)
N1_5—C1_5—C2_5—C3_5−0.1 (8)C13_13—N1_13—C1_13—C2_13−50.9 (6)
N1_5—C1_5—C2_5—C4B_5−175.5 (7)N1_13—C1_13—C2_13—C3_13−179.0 (6)
N1_5—C1_5—C2_5—C4_5−175.5 (7)C1_13—C2_13—C3_13—C4_13−171.7 (7)
N1_5—N2_5—C3_5—C2_5−0.4 (7)C9_13—N1_13—C5_13—C6_1347.0 (7)
Ni2_16i—N2_5—C3_5—C2_5−178.6 (5)C1_13—N1_13—C5_13—C6_13165.4 (5)
C1_5—C2_5—C3_5—N2_50.3 (8)C13_13—N1_13—C5_13—C6_13−72.8 (6)
C4B_5—C2_5—C3_5—N2_5175.9 (7)N1_13—C5_13—C6_13—C7_13169.8 (5)
C4_5—C2_5—C3_5—N2_5175.9 (7)C5_13—C6_13—C7_13—C8_13173.3 (6)
C1_5—C2_5—C4_5—C5_568.8 (14)C5_13—N1_13—C9_13—C10_1360.8 (7)
C3_5—C2_5—C4_5—C5_5−105.7 (11)C1_13—N1_13—C9_13—C10_13−58.3 (6)
C2_5—C4_5—C5_5—C6_5−68.8 (19)C13_13—N1_13—C9_13—C10_13−178.9 (5)
C4_5—C5_5—C6_5—C7_5−177.9 (15)N1_13—C9_13—C10_13—C11_13−163.2 (6)
C5_5—C6_5—C7_5—C8_5−174.6 (18)C9_13—C10_13—C11_13—C12_13−48.4 (10)
C6_5—C7_5—C8_5—C9_5−77 (3)C5_13—N1_13—C13_13—C14_13−170.5 (5)
C7_5—C8_5—C9_5—C10_5−149 (2)C9_13—N1_13—C13_13—C14_1367.2 (6)
C8_5—C9_5—C10_5—C11_5−121 (2)C1_13—N1_13—C13_13—C14_13−50.7 (6)
C1_5—C2_5—C4B_5—C5B_599.0 (12)N1_13—C13_13—C14_13—C15_13−126.9 (5)
C3_5—C2_5—C4B_5—C5B_5−75.4 (11)C13_13—C14_13—C15_13—C16_1376.9 (7)
C2_5—C4B_5—C5B_5—C6B_5−63.3 (17)C5_14—N1_14—C1_14—C2_1467.1 (17)
C4B_5—C5B_5—C6B_5—C7B_5−57 (2)C13_14—N1_14—C1_14—C2_14−173.9 (12)
C5B_5—C6B_5—C7B_5—C8B_5−168.5 (17)C9_14—N1_14—C1_14—C2_14−54.1 (17)
C6B_5—C7B_5—C8B_5—C9B_5−180.0 (18)N1_14—C1_14—C2_14—C3_14−165.9 (12)
C7B_5—C8B_5—C9B_5—C10B_5−169 (2)C1_14—C2_14—C3_14—C4_14−176.0 (13)
C8B_5—C9B_5—C10B_5—C11B_5−144 (2)C13_14—N1_14—C5_14—C6_14−70.0 (12)
C1_6—N1_6—N2_6—C3_60.6 (6)C9_14—N1_14—C5_14—C6_14169.3 (10)
Ni4_16—N1_6—N2_6—C3_6−175.6 (3)C1_14—N1_14—C5_14—C6_1446.8 (15)
C1_6—N1_6—N2_6—Ni1_16−172.2 (4)N1_14—C5_14—C6_14—C7_1476.3 (14)
Ni4_16—N1_6—N2_6—Ni1_1611.5 (4)C5_14—C6_14—C7_14—C8_14155.4 (11)
N2_6—N1_6—C1_6—C2_60.0 (6)C5_14—N1_14—C9_14—C10_14−176.6 (10)
Ni4_16—N1_6—C1_6—C2_6174.7 (4)C13_14—N1_14—C9_14—C10_1463.3 (12)
N1_6—C1_6—C2_6—C3_6−0.6 (7)C1_14—N1_14—C9_14—C10_14−53.6 (15)
N1_6—C1_6—C2_6—C4_6−179.3 (6)N1_14—C9_14—C10_14—C11_14−79.3 (14)
N1_6—N2_6—C3_6—C2_6−1.0 (6)C9_14—C10_14—C11_14—C12_14−156.1 (11)
Ni1_16—N2_6—C3_6—C2_6169.2 (4)C5_14—N1_14—C13_14—C14_14−57.8 (14)
C1_6—C2_6—C3_6—N2_60.9 (7)C9_14—N1_14—C13_14—C14_1461.7 (13)
C4_6—C2_6—C3_6—N2_6179.7 (6)C1_14—N1_14—C13_14—C14_14−178.3 (18)
C1_6—C2_6—C4_6—C5_6−101.4 (9)N1_14—C13_14—C14_14—C15_14−172.3 (11)
C3_6—C2_6—C4_6—C5_680.2 (9)C13_14—C14_14—C15_14—C16_14−175.9 (13)
C2_6—C4_6—C5_6—C6_6−68.8 (9)C5_15—N1_15—C1_15—C2_1556 (3)
C4_6—C5_6—C6_6—C7_6−74.6 (9)C13_15—N1_15—C1_15—C2_15175 (3)
C5_6—C6_6—C7_6—C8_6179.2 (7)C9_15—N1_15—C1_15—C2_15−66 (3)
C6_6—C7_6—C8_6—C9_6171.0 (9)N1_15—C1_15—C2_15—C3_15166 (3)
C7_6—C8_6—C9_6—C10_6−179.0 (12)C1_15—C2_15—C3_15—C4_15−176 (3)
C8_6—C9_6—C10_6—C11_6173.1 (12)C13_15—N1_15—C5_15—C6_15−72 (3)
C1_7—N1_7—N2_7—C3_70.2 (5)C1_15—N1_15—C5_15—C6_1543 (4)
Ni8_16—N1_7—N2_7—C3_7−179.5 (3)C9_15—N1_15—C5_15—C6_15166 (3)
C1_7—N1_7—N2_7—Ni5_16178.6 (3)N1_15—C5_15—C6_15—C7_15178 (3)
Ni8_16—N1_7—N2_7—Ni5_16−1.1 (4)C5_15—C6_15—C7_15—C8_15−159 (4)
N2_7—N1_7—C1_7—C2_70.4 (5)C5_15—N1_15—C9_15—C10_15151 (3)
Ni8_16—N1_7—C1_7—C2_7180.0 (4)C13_15—N1_15—C9_15—C10_1530 (3)
N1_7—C1_7—C2_7—C3_7−0.8 (6)C1_15—N1_15—C9_15—C10_15−84 (3)
N1_7—C1_7—C2_7—C4_7−177.7 (5)N1_15—C9_15—C10_15—C11_1568 (4)
N1_7—N2_7—C3_7—C2_7−0.7 (5)C9_15—C10_15—C11_15—C12_15170 (4)
Ni5_16—N2_7—C3_7—C2_7−178.6 (4)C5_15—N1_15—C13_15—C14_15−40 (3)
C1_7—C2_7—C3_7—N2_70.9 (6)C1_15—N1_15—C13_15—C14_15−162 (2)
C4_7—C2_7—C3_7—N2_7177.9 (5)C9_15—N1_15—C13_15—C14_1580 (3)
C3_7—C2_7—C4_7—C5B_7−87.4 (7)N1_15—C13_15—C14_15—C15_15−90 (3)
C1_7—C2_7—C4_7—C5B_788.7 (7)C13_15—C14_15—C15_15—C16_15−161 (4)
C3_7—C2_7—C4_7—C5_7−87.4 (7)C5B_15—N1B_15—C1B_15—C2B_1593 (3)
C1_7—C2_7—C4_7—C5_788.7 (7)C13B_15—N1B_15—C1B_15—C2B_15−142 (3)
C2_7—C4_7—C5_7—C6_7−179 (3)C9B_15—N1B_15—C1B_15—C2B_15−27 (3)
C4_7—C5_7—C6_7—C7_7170 (3)N1B_15—C1B_15—C2B_15—C3B_15−76 (4)
C5_7—C6_7—C7_7—C8_7−180 (3)C1B_15—C2B_15—C3B_15—C4B_15−155 (4)
C6_7—C7_7—C8_7—C9_7−178 (3)C1B_15—N1B_15—C5B_15—C6B_1564 (4)
C7_7—C8_7—C9_7—C10_7178 (2)C13B_15—N1B_15—C5B_15—C6B_15−58 (4)
C8_7—C9_7—C10_7—C11_7175 (3)C9B_15—N1B_15—C5B_15—C6B_15−174 (3)
C2_7—C4_7—C5B_7—C6B_7−179 (2)N1B_15—C5B_15—C6B_15—C7B_15−170 (4)
C4_7—C5B_7—C6B_7—C7B_7−173 (2)C5B_15—C6B_15—C7B_15—C8B_15−171 (4)
C5B_7—C6B_7—C7B_7—C8B_7−177 (2)C5B_15—N1B_15—C9B_15—C10B_15−160 (3)
C6B_7—C7B_7—C8B_7—C9B_7177 (3)C1B_15—N1B_15—C9B_15—C10B_15−36 (3)
C7B_7—C8B_7—C9B_7—C10B_7−176.5 (18)C13B_15—N1B_15—C9B_15—C10B_1579 (3)
C8B_7—C9B_7—C10B_7—C11B_764 (3)N1B_15—C9B_15—C10B_15—C11B_15−57 (5)
C1_8—N1_8—N2_8—C3_8−0.2 (5)C9B_15—C10B_15—C11B_15—C12B_15−164 (4)
Ni5_16—N1_8—N2_8—C3_8174.3 (3)C5B_15—N1B_15—C13B_15—C14B_15−93 (3)
C1_8—N1_8—N2_8—Ni6_16−176.9 (3)C1B_15—N1B_15—C13B_15—C14B_15142 (3)
Ni5_16—N1_8—N2_8—Ni6_16−2.3 (4)C9B_15—N1B_15—C13B_15—C14B_1524 (3)
N2_8—N1_8—C1_8—C2_80.2 (5)N1B_15—C13B_15—C14B_15—C15B_15152 (3)
Ni5_16—N1_8—C1_8—C2_8−172.2 (4)C13B_15—C14B_15—C15B_15—C16B_15−161 (3)
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+1, −z.
Comparison of structural features (Å, °) determined by X-ray diffraction for various [Ni8(µ4-OH)6(µ-4-Rpz)12]2- species, as well as the [Ni8(µ-OH)6(µ-3(5)-Ph-4-CNpz)8(µ-Cl)4]2- analog top
Refcodes are shown for previously published compounds (CSD version 2023.2.0; last update November 2023; Groom et al., 2016). Similarly to 3, TAXKOV contains two crystallographically independent complexes in the asymmetric unit. Only symmetry elements that apply to the metal complex are shown. TPP = tetraphenylporphyrin; PMDI = pyromellitic diimide.
Ni8 complexSpace groupSymmetry elementsNi—ONi—NNi···NiNi—Ni—NiO—Ni—NO···(Ni4 plane)
pz (1)I4/mmmC4,C2,4⊥C2,S4,σh,2σv,2σd,i2.1710 (12), 2.1742 (9) ave: 2.173 (1)2.013 (3), 2.027 (2) ave: 2.022 (2)2.9826 (8)90169.54 (15), 169.89 (11) ave: 169.8 (2)0.513 (3), 0.515 (3) ave: 0.514 (3)
4-Mepz (2)PmnaC2,σh,i2.1735 (12)–2.181 (3) ave: 2.177 (3)2.019 (4)–2.031 (4) ave: 2.026 (4)2.9837 (12)–2.9988 (10) ave: 2.993 (1)89.92 (3)–90.08 (3) ave: 90.00168.91 (16)–169.78 (17) ave: 169.3 (2)0.491 (4)–0.519 (4) ave: 0.509 (4)
4-nOctpz (3)P1i2.153 (3)–2.197 (3) ave: 2.174 (3) 2.156 (3)–2.187 (3) ave: 2.175 (3)2.013 (4)–2.042 (5) ave: 2.024 (5) 2.012 (4)–2.042 (4) ave: 2.026 (4)2.975 (2)–3.0049 (17) ave: 2.987 (2) 2.986 (2)–3.0013 (16) ave: 2.990 (2)89.23 (4)–90.62 (4) ave: 90.00 89.35 (3)–90.55 (3) ave: 90.00169.23 (14)–170.33 (14) ave: 169.7 (2) 169.19 (13)–170.41 (14) ave: 169.7 (2)0.512 (3)–0.518 (3) ave: 0.516 (3) 0.498 (3)–0.527 (3) ave: 0.513 (3)
pz (TAXKOV)P21/ci2.1466 (7)–2.2031 (7) ave: 2.1724 (7) 2.1479 (7)–2.1919 (7) ave: 2.1730 (7)2.0051 (9)–2.0355 (9) ave: 2.0244 (9) 2.0126 (9)–2.0315 (9) ave: 2.0244 (9)2.9628 (6)–3.0138 (6) ave: 2.9881 (6) 2.9725 (7)–3.0043 (6) ave: 2.9890 (6)88.59 (2)–91.36 (2) ave: 90.00 89.41 (2)–90.62 (2) ave: 90.00167.50 (4)–169.47 (4) ave: 168.58 (4) 167.08 (4)–169.39 (4) ave: 168.64 (4)0.4942 (6)–0.5123 (8) ave: 0.5053 (7) 0.4790 (6)–0.5210 (7) ave: 0.5044 (7)
pz (TOPGEL)P1i2.148 (3)–2.193 (4) ave: 2.172 (4)2.009 (6)–2.041 (5) ave: 2.024 (6)2.9576 (11)–3.0017 (11) ave: 2.986 (1)88.77 (3)–91.43 (3) ave: 90.00167.81 (16)–171.0 (2) ave: 169.3 (2)0.506 (4)–0.513 (3) ave: 0.509 (4)
4-Clpz (ELUPUY)P4/mncC4,C2,4⊥C2,S4,σh,i2.166 (3)–2.1842 (13) ave: 2.177 (3)2.028 (3)–2.045 (3) ave: 2.034 (3)2.9799 (11)–3.0006 (8) ave: 2.994 (1)90.00169.60 (14), 169.98 (15) ave: 169.7 (2)0.506 (4), 0.519 (5) ave: 0.510 (5)
4-Brpz (ELUQAF)PbcnC22.137 (8)–2.218 (9) ave: 2.165 (9)1.987 (11)–2.043 (11) ave: 2.022 (11)2.958 (3)–2.989 (3) ave: 2.977 (3)88.85 (7)–91.27 (7) ave: 90.00167.5 (4)–171.6 (4) ave: 169.4 (4)0.485 (7)–0.527 (9) ave: 0.505 (9)
4-Ipz (ELUQEJ)P21/ci2.104 (15)–2.234 (13) ave: 2.169 (15)1.961 (19)–2.050 (19) ave: 2.017 (19)2.953 (4)–3.005 (4) ave: 2.986 (4)88.02 (10)–92.29 (11) ave: 90.00165.6 (6)–171.2 (7) ave: 168.7 (7)0.452 (12)–0.543 (18) ave: 0.493 (14)
TPP(pz)4 (BALNAG)Pm3m3C4,4C3,6C2,4S6,3S4,3σh,6σd,i2.20 (3)2.07 (2)2.798 (13)90.00174.1 (19)0.97 (7)
(4-C≡Cpz)2 (HAFTOZ)Fm3m3C4,4C3,6C2,4S6,3S4,3σh,6σd,i2.239 (12)2.074 (3)2.825 (6)90.00173.8 (6)1.01 (3)
(4-C6H4pz)2 (OKERAY)Fm3m3C4,4C3,6C2,4S6,3S4,3σh,6σd,i2.155 (11)2.093 (5)2.921 (8)90.00174.8 (9)0.62 (4)
PMDI(pz)2 (OKEREC)Fm3m3C4,4C3,6C2,4S6,3S4,3σh,6σd,i2.082 (10)2.006 (6)2.885 (11)90.00169.6 (11)0.41 (4)
3(5)-Ph-4-CNpz (VITHEP)C2/cC22.0723 (13)–2.224 (3) ave: 2.137 (3)1.975 (5)–2.084 (5) ave: 2.025 (5)2.8112 (10)–2.9878 (12) ave: 2.926 (1)87.45 (3)–92.22 (3) ave: 90.00168.82 (15)–170.70 (18) ave: 169.8 (2)0.494 (5)–0.553 (4) ave: 0.531 (5)
 

Funding information

Funding for this research was provided by: National Science Foundation, Directorate for Mathematical and Physical Sciences (award No. CHE-1808554 to Western Michigan University for Gellert Mezei; award No. CHE-1625543 to Purdue University for the single-crystal X-ray diffractometer).

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ISSN: 2056-9890
Volume 79| Part 12| December 2023| Pages 1199-1206
https://doi.org/10.1107/S2056989023010101
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