| Bis[μ-N'-(adamantan-1-ylcarbon-yl)-2-oxidobenzohydrazidato(3-)]tetra-pyridine-trinickel(II) dimethyl-formamide monosolvate monohydrate. | |
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MedLine Citation:
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PMID: 22590119 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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In the title trinuclear Ni(II) compound, [Ni(3)(C(18)H(19)N(2)O(3))(2)(C(5)H(5)N)(4)]·C(3)H(7)NO·H(2)O, three Ni(II) cations are bridged by two N'-(adamantan-1-ylcarbon-yl)-2-oxidobenzohydrazidate trianions. The central Ni(II) cation has a distorted octa-hedral N(4)O(2) coordination environment where a reverse torsion occurs between the two bridging ligands, whereas the two Ni(II) cations on the sides each adopt an N(2)O(2) square-planar coordination. Weak intra-molecular C-H⋯O and C-H⋯N inter-actions help to stabilize the mol-ecular structure. In the crystal, the lattice water mol-ecule links with the Ni(II) complex and dimethyl-formamide solvent mol-ecule via O-H⋯O hydrogen bonding. |
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Authors:
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Han-Chang Wei; Wan-Yun Huang; Xiang Zhou; Meng Shi; Fu-Pei Liang |
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Publication Detail:
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Type: Journal Article Date: 2012-04-18 |
Journal Detail:
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Title: Acta crystallographica. Section E, Structure reports online Volume: 68 ISSN: 1600-5368 ISO Abbreviation: Acta Crystallogr Sect E Struct Rep Online Publication Date: 2012 May |
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Created Date: 2012-05-16 Completed Date: - Revised Date: - |
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Nlm Unique ID: 101089178 Medline TA: Acta Crystallogr Sect E Struct Rep Online Country: United States |
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Languages: eng Pagination: m619-20 Citation Subset: - |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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Journal Information Journal ID (nlm-ta): Acta Crystallogr Sect E Struct Rep Online Journal ID (iso-abbrev): Acta Crystallogr Sect E Struct Rep Online Journal ID (publisher-id): Acta Cryst. E ISSN: 1600-5368 Publisher: International Union of Crystallography |
Article Information Download PDF  A full version of this article is available from Crystallography Journals Online.© Wei et al. 2012 open-access: Received Day: 11 Month: 3 Year: 2012 Accepted Day: 28 Month: 3 Year: 2012 collection publication date: Day: 01 Month: 5 Year: 2012 Electronic publication date: Day: 18 Month: 4 Year: 2012 pmc-release publication date: Day: 18 Month: 4 Year: 2012 Volume: 68 Issue: Pt 5 First Page: m619 Last Page: m620 ID: 3344353 PubMed Id: 22590119 Publisher Id: xu5481 DOI: 10.1107/S1600536812013396 Coden: ACSEBH Publisher Item Identifier: S1600536812013396 |
| Bis[μ-N′-(adamantan-1-ylcarbonyl)-2-oxidobenzohydrazidato(3−)]tetrapyridinetrinickel(II) dimethylformamide monosolvate monohydrate Alternate Title:[Ni3(C18H19N2O3)2(C5H5N)4]·C3H7NO·H2O | |
| Han-Chang Weia | |
| Wan-Yun Huangb | |
| Xiang Zhoub | |
| Meng Shib | |
| Fu-Pei Liangb* | |
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aNanning Prefecture Education College, Nanning, Guangxi 530001, People’s Republic of China |
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bKey Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources (Ministry of Education of China), School of Chemistry and Chemical Engineering, Guangxi Normal University, Guilin 541004, People’s Republic of China |
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| Correspondence: Correspondence e-mail: xiaoaojianghunn@yahoo.com.cn |
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Related literature
For the use of N-acylsalicylhydrazide in the construction of polynuclear complexes and metallacrown structures, see: Liu et al. (2008 ▶); Moon et al. (2006 ▶); Qin et al. (2011 ▶); Wang et al. (2005 ▶). For applications of complexes with N-acylsalicylhydrazide ligands, see: Alexiou et al. (2003 ▶); Li et al. (1996 ▶); Zeng et al. (2007 ▶); Zhou et al. (2010 ▶). For related structures, see: Lin et al. (2007 ▶); Meng et al. (2007 ▶); Xiao & Jin (2008 ▶); Yang & Lin (2005 ▶). [Chemical Structure ID: scheme1]
Experimental
Crystal data
- [Ni3(C18H19N2O3)2(C5H5N)4]·C3H7NO·H2O
- Mr = 1206.35
- Triclinic,
- a = 14.3496 (8) Å
- b = 14.8499 (9) Å
- c = 15.2256 (9) Å
- α = 62.061 (1)°
- β = 72.261 (1)°
- γ = 85.202 (1)°
- V = 2723.3 (3) Å3
- Z = 2
- Mo Kα radiation
- μ = 1.09 mm−1
- T = 185 K
- 0.27 × 0.22 × 0.15 mm
Data collection
- Bruker SMART 1000 CCD area-detector diffractometer
- Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) Tmin = 0.757, Tmax = 0.853
- 13829 measured reflections
- 9496 independent reflections
- 8034 reflections with I > 2σ(I)
- Rint = 0.016
Refinement
- R[F2 > 2σ(F2)] = 0.037
- wR(F2) = 0.100
- S = 1.04
- 9496 reflections
- 714 parameters
- H-atom parameters constrained
- Δρmax = 0.39 e Å−3
- Δρmin = −0.66 e Å−3
Data collection: SMART (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
Supplementary Material
Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536812013396/xu5481sup1.cif
Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812013396/xu5481Isup2.hkl
Additional supplementary materials: crystallographic information; 3D view; checkCIF report
Notes
fnu1Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5481).
This project was supported by the National Natural Science Foundation of China (grant No. 20971029) and the Guangxi Natural Science Foundation of China (No. 2010GXNSFD013018).
supplementary crystallographic
information
Comment
Metal complexes of hydrazide and its ramification have been paid much attention to in recent years because of their prodigious applications in magnetism material, optical material, automatic recognition and assembly of molecules, catalysis and biochemistry, and so on (Alexiou et al., 2003; Li et al., 1996; Zeng et al., 2007; Zhou et al., 2010). N-acylsalicylhydrazide ligands, one of this type of ligand, which contain N, O coordination atoms, the great conjugated system and rich hydrogen-bonded donors and accepters, have been widely used to construct polynuclear complexes and coordination polymers with interesting structural motifs, such as the one-dimensional, the two-dimensional, the three-dimensional and the metallacrown(Liu et al., 2008; Moon et al., 2006; Qin et al., 2011; Wang et al., 2005). For nickel(II) complexes with N-acylsalicylhydrazide ligands, we can see that trinuclear complexes is more common from the former reports (Lin et al., 2007); Meng et al., 2007); Xiao & Jin, 2008); Yang & Lin, 2005) and most of them are unstable in air. We report here a new trinuclear nickel(II) complex, [Ni3(C18H19N2O3)2(py)4].DMF.H2O, which is stable at room temperature. Its molecular configuration was illustrated in Fig. 1.
In the molecular structure, the arrangement of three Ni2+ ions and the ligands which were coordinated to the central Ni2+ ion in axial positions are different from the reported trinuclear nickel(II) complexes containing N-acylsalicylhydrazide ligands (Yang & Lin, 2005; Xiao & Jin, 2008). In this complex, three Ni2+ ions are arranged in an arcuate shape. The central Ni2 atom adopts a distorted octahedral geometry and is coordinated by two hydrazide nitrogen atoms (N1, N4) and two salicyl carbonyl oxygen atoms (O2, O5) from two bridge deprotonated N-adamantanecarbonylsalicylichydrazide ligands (abbreviated as (ashz)3-) in the equatorial plane and by two nitrogen atoms (N7, N10) from twopyridine molecules in the axial positions. There is a reverse torsion to be occurred between the two planes of the bridge (ashz)3- ligands because of the steric hindrance effect caused by adamantly. This torsion led the bond angles of O5—Ni2—N10 and O2—Ni2—N10 to be pressed to 85.958 (3)° and 84.284 (3)° respectively from the ideal 90°. Two other Ni2+ ions on two side adopt square-planar coordination environments and are coordinated respectively by a phenolic oxygen atom, a adamantanecarbonyl oxygen atom, a hydrazide nitrogen atom and a pyridine nitrogen atom. By O(8)—H(8 A)···O(7) and O(8)—H(8B)···O(6) hydrogen bonds, two hydrogen atoms of water molecule are respectively connected to the phenolic oxygen atom(O6) and the oxygen atom(O7) of DMF to forming dimethylformamide solvate monohydrate.
Experimental
Synthesis of ligand H3ashz
Adamantanecarbonyl chloride (6.0 g, 0.03 mol) which was dissolved in tetrahydrofuran(30.0 ml)was dropped slowly into a solution of salicylhydrazide (5.5 g, 0.036 mol) and triethylamine(2.0 ml) dissolved in 60.0 ml of tetrahydrofuran at 0°C. After dropped off, the mixture was slowly warmed up to the room temperature, stirred continually for 24 h and then filtered. The filtrate was recrystallizated by distilled water, and the yellow product was obtained(yield 8.31 g, 87.5%). IR(PE Spectrum One FT—IR Spectrometer, KBr tablet, cm-1): 3352(m), 3243(s), 2915(s), 2851(m), 1665(s), 1637(s), 1608(m), 1531(m), 1515(m), 1495(m), 1456(m). 1278(m), 1236(s), 749(m), 709(m). ESI-Ms: M—H¯ peak at m/z 313.01.
Synthesis of the complex
[Ni3(C18H19N2O3)2(py)4].DMF.H2O Ni(OAc)2.4H2O(0.15 mmol), H3ashz (0.10 mmol) and five drops of pyridine were mixed into the solution of DMF(2 ml) and acetonitrile (10 ml). Stirring for 10 min, the resulting solution was filtered and left to stand at room temperature. Red rhomboid crystals suitable for X-ray analysis were obtained (yield 52.1%) by slowly volatilizing the solvent over a period of two weeks. Carbon, hydrogen and nitrogen were determined by a Perkin-Elmer 2400II CHN element analysis instrument. Analysis, calculated for [Ni3(C18H19N2O3)2(py)4].DMF.H2O: C, 58.74%: H, 5.60%; N, 10.44%. found: C, 58.87%; H, 5.60%; N, 10.53%. IR(KBr tablet, cm-1): 3468(w), 3071(w), 2903(s), 2840(m), 1670(m), 1597(s), 1569(s), 1503(s), 1481(s), 1443(s), 1403(s), 1334(m), 1305(m), 1264(m), 753(s), 693(s).
Refinement
H atoms were placed in geometrically calculated positions and refined as riding atoms, with O—H = 0.85 and C—H = 0.95–1.00 Å and Uiso(H) = 1.5Ueq(C) for methyl H atoms and 1.2Ueq(C,O) for the others.
Figures
Crystal data
Data collection
Refinement
Special details
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)
Atomic displacement parameters (Å2)
Geometric parameters (Å, º)
Hydrogen-bond geometry (Å, º)
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z.
References
| Alexiou, M., Tsivikas, I., Dendrinou-Samara, C., Pantazaki, A. A., Trikalitis, P., Lalioti, N., Kyriakidis, D. A. & Kessissoglou, D. P. (2003). J. Inorg. Biochem.93, 256–264. | |
| Bruker. (2001). SADABS Bruker AXS Inc., Madison, Wisconsin, USA. | |
| Bruker. (2007). SMART and SAINT Bruker AXS Inc., Madison, Wisconsin, USA. | |
| Li, S.-X., Hu, S.-Z. & Wu, W.-S. (1996). Chin. J. Struct. Chem.15(2), 134–137. | |
| Lin, S., Yang, M.-X. & Liu, S.-X. (2007). Polyhedron, 26, 4793–4798. | |
| Liu, W. L., Lee, K., Park, M., Jonh, R. P., Moon, D., Zou, Y., Liu, X. F., Ri, H. C., Kim, G. H. & Lah, M. S. (2008). Inorg. Chem.47, 8807–8812. | |
| Meng, X.-G., Lou, W., Sun, X.-Z., Xiao, F.-P., Shen, J.-F., Zhong, Y., Cheng, G.-Z. & Ji, Z.-P. (2007). Inorg. Chem. Commun.10, 1351–1353. | |
| Moon, D., Leek, K., John, R. P., Kim, G. H., Suh, B. J. & Lah, M. S. (2006). Inorg. Chem.45, 7991–8004. | |
| Qin, S.-N., Zu, C., Chen, Z.-L., Huang, W.-Y., Qin, J.-K. & Liang, F.-P. (2011). Inorg. Chem. Commun.11, 1036–1038. | |
| Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. | |
| Wang, C.-X., Du, C.-X., Li, Y.-H. & Wu, Y.-J. (2005). Inorg. Chem. Commun.8, 379–381. | |
| Xiao, F.-P. & Jin, L.-F. (2008). Z. Anorg. Allg. Chem.34, 397–402. | |
| Yang, M.-X. & Lin, S. (2005). Acta Cryst. E61, m1095–m1096. | |
| Zeng, M.-H., Yao, M.-X., Liang, H., Zhang, W.-X. & Chen, X.-M. (2007). Angew. Chem. Int. Ed.46, 1832–1835. | |
| Zhou, Y.-L., Zeng, M.-H., Wei, L.-Q., Li, B.-W. & Kurmoo, M. (2010). Chem. Mater.22, 4295–4303. |
Figures
[Figure ID: Fap1] |
Fig. 1.
Molecular structure of the title compound. H atoms not involved in hydrogen bonds have been omitted for clarity. Symmetry codes: (i) -1+x, y, z; (ii) x, 1-y, -z; (iii) x, y, -1+z. |
Tables
[TableWrap ID: d1e372]
| [Ni3(C18H19N2O3)2(C5H5N)4]·C3H7NO·H2O | Z = 2 |
| Mr = 1206.35 | F(000) = 1264 |
| Triclinic, P1 | Dx = 1.471 Mg m−3 |
| Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
| a = 14.3496 (8) Å | Cell parameters from 6088 reflections |
| b = 14.8499 (9) Å | θ = 2.2–26.0° |
| c = 15.2256 (9) Å | µ = 1.09 mm−1 |
| α = 62.061 (1)° | T = 185 K |
| β = 72.261 (1)° | Block, red |
| γ = 85.202 (1)° | 0.27 × 0.22 × 0.15 mm |
| V = 2723.3 (3) Å3 |
[TableWrap ID: d1e535]
| Bruker SMART 1000 CCD area-detector diffractometer | 9496 independent reflections |
| Radiation source: fine-focus sealed tube | 8034 reflections with I > 2σ(I) |
| Graphite monochromator | Rint = 0.016 |
| φ and ω scans | θmax = 25.1°, θmin = 1.6° |
| Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −16→17 |
| Tmin = 0.757, Tmax = 0.853 | k = −17→17 |
| 13829 measured reflections | l = −15→18 |
[TableWrap ID: d1e652]
| Refinement on F2 | Primary atom site location: structure-invariant direct methods |
| Least-squares matrix: full | Secondary atom site location: difference Fourier map |
| R[F2 > 2σ(F2)] = 0.037 | Hydrogen site location: inferred from neighbouring sites |
| wR(F2) = 0.100 | H-atom parameters constrained |
| S = 1.04 | w = 1/[σ2(Fo2) + (0.0519P)2 + 1.7341P] where P = (Fo2 + 2Fc2)/3 |
| 9496 reflections | (Δ/σ)max < 0.001 |
| 714 parameters | Δρmax = 0.39 e Å−3 |
| 0 restraints | Δρmin = −0.66 e Å−3 |
[TableWrap ID: d1e809]
| Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
| Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
[TableWrap ID: d1e908]
| x | y | z | Uiso*/Ueq | ||
| C1 | 0.29062 (18) | 0.3762 (2) | 0.3952 (2) | 0.0228 (6) | |
| C2 | 0.35980 (19) | 0.4437 (2) | 0.2850 (2) | 0.0258 (6) | |
| H2A | 0.3704 | 0.4078 | 0.2424 | 0.031* | |
| H2B | 0.3294 | 0.5082 | 0.2507 | 0.031* | |
| C3 | 0.3398 (2) | 0.2765 (2) | 0.4466 (2) | 0.0299 (6) | |
| H3A | 0.2965 | 0.2322 | 0.5176 | 0.036* | |
| H3B | 0.3501 | 0.2393 | 0.4053 | 0.036* | |
| C4 | 0.4391 (2) | 0.3006 (3) | 0.4531 (2) | 0.0360 (7) | |
| H4 | 0.4703 | 0.2354 | 0.4863 | 0.043* | |
| C5 | 0.5064 (2) | 0.3679 (3) | 0.3430 (2) | 0.0364 (7) | |
| H5A | 0.5175 | 0.3315 | 0.3008 | 0.044* | |
| H5B | 0.5706 | 0.3831 | 0.3466 | 0.044* | |
| C6 | 0.4585 (2) | 0.4677 (2) | 0.2919 (2) | 0.0320 (7) | |
| H6 | 0.5026 | 0.5116 | 0.2201 | 0.038* | |
| C7 | 0.4238 (2) | 0.3567 (3) | 0.5181 (3) | 0.0439 (8) | |
| H7A | 0.4877 | 0.3716 | 0.5227 | 0.053* | |
| H7B | 0.3811 | 0.3132 | 0.5897 | 0.053* | |
| C8 | 0.3763 (2) | 0.4563 (3) | 0.4670 (3) | 0.0404 (8) | |
| H8 | 0.3661 | 0.4930 | 0.5096 | 0.048* | |
| C9 | 0.4435 (2) | 0.5240 (3) | 0.3569 (3) | 0.0403 (8) | |
| H9A | 0.4135 | 0.5891 | 0.3240 | 0.048* | |
| H9B | 0.5076 | 0.5398 | 0.3604 | 0.048* | |
| C10 | 0.2769 (2) | 0.4329 (2) | 0.4610 (2) | 0.0313 (7) | |
| H10A | 0.2457 | 0.4975 | 0.4291 | 0.038* | |
| H10B | 0.2331 | 0.3901 | 0.5323 | 0.038* | |
| C11 | 0.19072 (18) | 0.3516 (2) | 0.39238 (19) | 0.0216 (5) | |
| C12 | 0.04791 (18) | 0.30740 (19) | 0.27002 (19) | 0.0213 (5) | |
| C13 | −0.05672 (18) | 0.28752 (19) | 0.2881 (2) | 0.0223 (5) | |
| C14 | −0.0812 (2) | 0.2582 (2) | 0.2221 (2) | 0.0279 (6) | |
| H14 | −0.0301 | 0.2530 | 0.1681 | 0.033* | |
| C15 | −0.1763 (2) | 0.2367 (2) | 0.2332 (2) | 0.0327 (7) | |
| H15 | −0.1907 | 0.2155 | 0.1885 | 0.039* | |
| C16 | −0.2518 (2) | 0.2463 (2) | 0.3109 (2) | 0.0345 (7) | |
| H16 | −0.3181 | 0.2333 | 0.3182 | 0.041* | |
| C17 | −0.23028 (19) | 0.2746 (2) | 0.3770 (2) | 0.0307 (6) | |
| H17 | −0.2825 | 0.2814 | 0.4292 | 0.037* | |
| C18 | −0.13288 (19) | 0.2938 (2) | 0.3693 (2) | 0.0243 (6) | |
| C19 | −0.1626 (2) | 0.2900 (2) | 0.6377 (2) | 0.0325 (7) | |
| H19 | −0.1903 | 0.2518 | 0.6150 | 0.039* | |
| C20 | −0.2156 (2) | 0.2941 (2) | 0.7278 (2) | 0.0362 (7) | |
| H20 | −0.2779 | 0.2578 | 0.7673 | 0.043* | |
| C21 | −0.1772 (2) | 0.3516 (2) | 0.7602 (2) | 0.0364 (7) | |
| H21 | −0.2131 | 0.3560 | 0.8216 | 0.044* | |
| C22 | −0.0864 (2) | 0.4021 (2) | 0.7018 (2) | 0.0324 (7) | |
| H22 | −0.0590 | 0.4433 | 0.7215 | 0.039* | |
| C23 | −0.0353 (2) | 0.3926 (2) | 0.6140 (2) | 0.0279 (6) | |
| H23 | 0.0287 | 0.4253 | 0.5757 | 0.033* | |
| C24 | 0.2374 (2) | 0.4137 (2) | −0.0965 (2) | 0.0319 (6) | |
| H24A | 0.2207 | 0.4227 | −0.0331 | 0.038* | |
| H24B | 0.3019 | 0.4507 | −0.1430 | 0.038* | |
| C25 | 0.1590 (2) | 0.4585 (2) | −0.1525 (2) | 0.0350 (7) | |
| H25 | 0.1561 | 0.5329 | −0.1721 | 0.042* | |
| C26 | 0.0597 (2) | 0.4028 (2) | −0.0788 (2) | 0.0360 (7) | |
| H26A | 0.0083 | 0.4319 | −0.1135 | 0.043* | |
| H26B | 0.0429 | 0.4117 | −0.0154 | 0.043* | |
| C27 | 0.0641 (2) | 0.2892 (2) | −0.0488 (2) | 0.0336 (7) | |
| H27 | −0.0012 | 0.2529 | −0.0009 | 0.040* | |
| C28 | 0.0900 (2) | 0.2746 (3) | −0.1456 (2) | 0.0392 (7) | |
| H28A | 0.0385 | 0.3009 | −0.1807 | 0.047* | |
| H28B | 0.0937 | 0.2010 | −0.1257 | 0.047* | |
| C29 | 0.1886 (2) | 0.3319 (3) | −0.2198 (2) | 0.0392 (8) | |
| H29 | 0.2049 | 0.3230 | −0.2839 | 0.047* | |
| C30 | 0.2681 (2) | 0.2875 (3) | −0.1657 (2) | 0.0345 (7) | |
| H30A | 0.3325 | 0.3236 | −0.2136 | 0.041* | |
| H30B | 0.2722 | 0.2143 | −0.1476 | 0.041* | |
| C31 | 0.1426 (2) | 0.2434 (2) | 0.0066 (2) | 0.0289 (6) | |
| H31A | 0.1450 | 0.1698 | 0.0260 | 0.035* | |
| H31B | 0.1256 | 0.2502 | 0.0712 | 0.035* | |
| C32 | 0.1844 (2) | 0.4455 (3) | −0.2508 (2) | 0.0413 (8) | |
| H32A | 0.1341 | 0.4748 | −0.2869 | 0.050* | |
| H32B | 0.2486 | 0.4820 | −0.2989 | 0.050* | |
| C33 | 0.32242 (19) | 0.2535 (2) | −0.0119 (2) | 0.0247 (6) | |
| C34 | 0.24377 (19) | 0.2993 (2) | −0.0659 (2) | 0.0243 (6) | |
| C35 | 0.42577 (18) | 0.1992 (2) | 0.1817 (2) | 0.0222 (5) | |
| C36 | 0.50165 (19) | 0.1339 (2) | 0.2230 (2) | 0.0264 (6) | |
| C37 | 0.5680 (2) | 0.0860 (2) | 0.1709 (2) | 0.0331 (7) | |
| C38 | 0.6336 (2) | 0.0212 (3) | 0.2204 (3) | 0.0467 (9) | |
| H38 | 0.6772 | −0.0131 | 0.1871 | 0.056* | |
| C39 | 0.6363 (2) | 0.0061 (3) | 0.3159 (3) | 0.0469 (9) | |
| H39 | 0.6819 | −0.0372 | 0.3472 | 0.056* | |
| C40 | 0.5723 (2) | 0.0543 (3) | 0.3662 (3) | 0.0407 (8) | |
| H40 | 0.5738 | 0.0445 | 0.4320 | 0.049* | |
| C41 | 0.5066 (2) | 0.1165 (2) | 0.3199 (2) | 0.0309 (6) | |
| H41 | 0.4628 | 0.1490 | 0.3551 | 0.037* | |
| C42 | 0.6283 (2) | 0.0585 (2) | −0.0914 (3) | 0.0362 (7) | |
| H42 | 0.6447 | 0.0297 | −0.0281 | 0.043* | |
| C43 | 0.6803 (2) | 0.0324 (3) | −0.1681 (3) | 0.0433 (8) | |
| H43 | 0.7317 | −0.0124 | −0.1578 | 0.052* | |
| C44 | 0.6563 (2) | 0.0725 (3) | −0.2593 (3) | 0.0464 (9) | |
| H44 | 0.6907 | 0.0555 | −0.3130 | 0.056* | |
| C45 | 0.5820 (2) | 0.1375 (3) | −0.2717 (3) | 0.0477 (9) | |
| H45 | 0.5640 | 0.1662 | −0.3341 | 0.057* | |
| C46 | 0.5337 (2) | 0.1605 (3) | −0.1918 (3) | 0.0407 (8) | |
| H46 | 0.4822 | 0.2054 | −0.2009 | 0.049* | |
| C47 | 0.37565 (19) | 0.4790 (2) | 0.0152 (2) | 0.0283 (6) | |
| H47 | 0.4239 | 0.4310 | 0.0160 | 0.034* | |
| C48 | 0.3986 (2) | 0.5787 (2) | −0.0627 (2) | 0.0339 (7) | |
| H48 | 0.4616 | 0.5988 | −0.1131 | 0.041* | |
| C49 | 0.3285 (2) | 0.6488 (2) | −0.0661 (2) | 0.0358 (7) | |
| H49 | 0.3420 | 0.7178 | −0.1192 | 0.043* | |
| C50 | 0.2380 (2) | 0.6164 (2) | 0.0096 (2) | 0.0330 (7) | |
| H50 | 0.1880 | 0.6626 | 0.0091 | 0.040* | |
| C51 | 0.2220 (2) | 0.5157 (2) | 0.0856 (2) | 0.0269 (6) | |
| H51 | 0.1601 | 0.4942 | 0.1380 | 0.032* | |
| C52 | 0.1332 (2) | 0.0861 (2) | 0.2905 (2) | 0.0290 (6) | |
| H52 | 0.1220 | 0.1183 | 0.2243 | 0.035* | |
| C53 | 0.2090 (2) | 0.0869 (2) | 0.4018 (2) | 0.0327 (7) | |
| H53 | 0.2526 | 0.1194 | 0.4160 | 0.039* | |
| C54 | 0.1647 (2) | −0.0083 (2) | 0.4786 (2) | 0.0398 (8) | |
| H54 | 0.1775 | −0.0398 | 0.5439 | 0.048* | |
| C55 | 0.0864 (2) | −0.0088 (2) | 0.3630 (2) | 0.0372 (7) | |
| H55 | 0.0441 | −0.0408 | 0.3469 | 0.045* | |
| C59 | −0.0459 (3) | 0.0942 (4) | 0.8286 (4) | 0.0659 (11) | |
| H59 | −0.0609 | 0.1617 | 0.7873 | 0.079* | |
| C60 | 0.0721 (4) | −0.0299 (4) | 0.8530 (5) | 0.115 (2) | |
| H60A | 0.1205 | −0.0217 | 0.8827 | 0.172* | |
| H60B | 0.1021 | −0.0607 | 0.8073 | 0.172* | |
| H60C | 0.0158 | −0.0744 | 0.9093 | 0.172* | |
| C61 | 0.1112 (3) | 0.1364 (4) | 0.6989 (3) | 0.0745 (13) | |
| H61A | 0.0816 | 0.2009 | 0.6660 | 0.112* | |
| H61B | 0.1313 | 0.1063 | 0.6515 | 0.112* | |
| H61C | 0.1686 | 0.1494 | 0.7144 | 0.112* | |
| N1 | 0.17739 (14) | 0.33462 (16) | 0.31992 (16) | 0.0207 (5) | |
| N2 | 0.07407 (14) | 0.31891 (17) | 0.34132 (16) | 0.0209 (5) | |
| N3 | −0.07305 (16) | 0.33827 (18) | 0.58081 (17) | 0.0264 (5) | |
| N4 | 0.32325 (15) | 0.25005 (17) | 0.07580 (17) | 0.0224 (5) | |
| N5 | 0.40790 (15) | 0.19873 (17) | 0.10142 (17) | 0.0238 (5) | |
| N6 | 0.55583 (16) | 0.12256 (19) | −0.10201 (19) | 0.0311 (5) | |
| N7 | 0.28944 (15) | 0.44640 (17) | 0.08939 (16) | 0.0217 (5) | |
| N8 | 0.0404 (2) | 0.0667 (2) | 0.7946 (3) | 0.0532 (8) | |
| C62 | 0.1021 (2) | −0.0562 (2) | 0.4588 (2) | 0.0390 (7) | |
| H62 | 0.0701 | −0.1211 | 0.5105 | 0.047* | |
| N10 | 0.19352 (16) | 0.13518 (17) | 0.30863 (17) | 0.0255 (5) | |
| Ni1 | −0.00220 (2) | 0.32886 (3) | 0.45606 (3) | 0.02189 (10) | |
| Ni2 | 0.24878 (2) | 0.29225 (3) | 0.19742 (2) | 0.01995 (9) | |
| Ni3 | 0.48439 (2) | 0.15812 (3) | 0.00729 (3) | 0.02747 (10) | |
| O1 | 0.11573 (13) | 0.34834 (15) | 0.46962 (14) | 0.0266 (4) | |
| O2 | 0.11103 (12) | 0.31102 (14) | 0.18823 (13) | 0.0220 (4) | |
| O3 | −0.11911 (13) | 0.31607 (15) | 0.43894 (14) | 0.0279 (4) | |
| O4 | 0.39292 (14) | 0.21619 (16) | −0.06013 (15) | 0.0320 (5) | |
| O5 | 0.37708 (12) | 0.24968 (14) | 0.22717 (14) | 0.0252 (4) | |
| O6 | 0.57437 (14) | 0.09919 (18) | 0.07684 (17) | 0.0400 (5) | |
| O7 | −0.1092 (2) | 0.0409 (3) | 0.9089 (3) | 0.0913 (11) | |
| O8 | 0.2154 (3) | 0.8318 (3) | 0.0105 (3) | 0.1010 (12) | |
| H8B | 0.2758 | 0.8522 | −0.0146 | 0.121* | |
| H8A | 0.1839 | 0.8705 | 0.0345 | 0.121* |
[TableWrap ID: d1e2867]
| U11 | U22 | U33 | U12 | U13 | U23 | |
| C1 | 0.0212 (13) | 0.0271 (14) | 0.0230 (14) | 0.0013 (11) | −0.0071 (11) | −0.0137 (12) |
| C2 | 0.0239 (14) | 0.0304 (15) | 0.0240 (14) | 0.0002 (12) | −0.0054 (11) | −0.0141 (12) |
| C3 | 0.0283 (15) | 0.0338 (16) | 0.0276 (15) | 0.0035 (12) | −0.0102 (12) | −0.0134 (13) |
| C4 | 0.0278 (15) | 0.0461 (19) | 0.0400 (17) | 0.0085 (14) | −0.0185 (14) | −0.0206 (15) |
| C5 | 0.0231 (14) | 0.052 (2) | 0.0422 (18) | 0.0041 (14) | −0.0113 (13) | −0.0275 (16) |
| C6 | 0.0217 (14) | 0.0419 (18) | 0.0324 (16) | −0.0059 (13) | −0.0032 (12) | −0.0190 (14) |
| C7 | 0.0322 (17) | 0.070 (2) | 0.0373 (18) | −0.0011 (16) | −0.0166 (14) | −0.0273 (18) |
| C8 | 0.0330 (16) | 0.063 (2) | 0.0461 (19) | −0.0016 (15) | −0.0109 (14) | −0.0418 (18) |
| C9 | 0.0295 (16) | 0.050 (2) | 0.053 (2) | −0.0046 (14) | −0.0106 (15) | −0.0339 (17) |
| C10 | 0.0290 (15) | 0.0447 (18) | 0.0298 (15) | 0.0033 (13) | −0.0089 (12) | −0.0251 (14) |
| C11 | 0.0216 (13) | 0.0208 (13) | 0.0209 (13) | 0.0021 (11) | −0.0063 (11) | −0.0086 (11) |
| C12 | 0.0233 (13) | 0.0176 (13) | 0.0218 (13) | 0.0041 (10) | −0.0086 (11) | −0.0076 (11) |
| C13 | 0.0197 (13) | 0.0199 (13) | 0.0242 (14) | 0.0019 (10) | −0.0082 (11) | −0.0069 (11) |
| C14 | 0.0265 (14) | 0.0333 (16) | 0.0276 (15) | 0.0056 (12) | −0.0108 (12) | −0.0162 (13) |
| C15 | 0.0301 (15) | 0.0392 (17) | 0.0367 (17) | 0.0019 (13) | −0.0152 (13) | −0.0209 (14) |
| C16 | 0.0242 (15) | 0.0390 (18) | 0.0428 (18) | 0.0020 (13) | −0.0132 (13) | −0.0192 (15) |
| C17 | 0.0203 (14) | 0.0358 (17) | 0.0334 (16) | 0.0045 (12) | −0.0054 (12) | −0.0161 (13) |
| C18 | 0.0237 (13) | 0.0225 (14) | 0.0243 (14) | 0.0039 (11) | −0.0074 (11) | −0.0092 (11) |
| C19 | 0.0285 (15) | 0.0390 (17) | 0.0290 (15) | −0.0002 (13) | −0.0028 (12) | −0.0182 (14) |
| C20 | 0.0287 (15) | 0.0429 (18) | 0.0281 (16) | 0.0012 (14) | 0.0008 (12) | −0.0151 (14) |
| C21 | 0.0401 (17) | 0.0429 (18) | 0.0271 (16) | 0.0132 (15) | −0.0061 (13) | −0.0212 (14) |
| C22 | 0.0404 (17) | 0.0335 (16) | 0.0318 (16) | 0.0125 (14) | −0.0155 (14) | −0.0209 (14) |
| C23 | 0.0280 (14) | 0.0295 (15) | 0.0271 (15) | 0.0044 (12) | −0.0099 (12) | −0.0134 (13) |
| C24 | 0.0346 (16) | 0.0306 (16) | 0.0338 (16) | 0.0027 (13) | −0.0130 (13) | −0.0161 (13) |
| C25 | 0.0460 (18) | 0.0265 (16) | 0.0359 (17) | 0.0062 (14) | −0.0204 (14) | −0.0130 (13) |
| C26 | 0.0341 (16) | 0.0458 (19) | 0.0361 (17) | 0.0154 (14) | −0.0194 (14) | −0.0220 (15) |
| C27 | 0.0298 (15) | 0.0387 (17) | 0.0314 (16) | −0.0002 (13) | −0.0119 (13) | −0.0135 (14) |
| C28 | 0.0503 (19) | 0.0368 (18) | 0.0417 (18) | 0.0061 (15) | −0.0286 (16) | −0.0187 (15) |
| C29 | 0.0503 (19) | 0.049 (2) | 0.0259 (16) | 0.0110 (16) | −0.0180 (14) | −0.0207 (15) |
| C30 | 0.0394 (17) | 0.0446 (19) | 0.0255 (15) | 0.0098 (14) | −0.0113 (13) | −0.0212 (14) |
| C31 | 0.0304 (15) | 0.0310 (16) | 0.0247 (14) | 0.0017 (12) | −0.0098 (12) | −0.0116 (12) |
| C32 | 0.0472 (19) | 0.0436 (19) | 0.0267 (16) | 0.0047 (15) | −0.0159 (14) | −0.0088 (14) |
| C33 | 0.0221 (13) | 0.0252 (14) | 0.0263 (14) | 0.0023 (11) | −0.0045 (11) | −0.0135 (12) |
| C34 | 0.0270 (14) | 0.0288 (15) | 0.0219 (14) | 0.0051 (12) | −0.0085 (11) | −0.0153 (12) |
| C35 | 0.0189 (13) | 0.0202 (13) | 0.0252 (14) | 0.0000 (10) | −0.0044 (11) | −0.0098 (11) |
| C36 | 0.0196 (13) | 0.0234 (14) | 0.0349 (16) | 0.0023 (11) | −0.0085 (12) | −0.0126 (12) |
| C37 | 0.0264 (15) | 0.0354 (17) | 0.0438 (18) | 0.0089 (13) | −0.0142 (13) | −0.0225 (14) |
| C38 | 0.0337 (17) | 0.054 (2) | 0.064 (2) | 0.0227 (16) | −0.0216 (17) | −0.0357 (19) |
| C39 | 0.0396 (18) | 0.046 (2) | 0.060 (2) | 0.0202 (16) | −0.0303 (17) | −0.0215 (18) |
| C40 | 0.0344 (17) | 0.046 (2) | 0.0403 (18) | 0.0066 (15) | −0.0181 (14) | −0.0152 (15) |
| C41 | 0.0263 (14) | 0.0329 (16) | 0.0322 (16) | 0.0049 (12) | −0.0104 (12) | −0.0136 (13) |
| C42 | 0.0305 (16) | 0.0313 (17) | 0.0423 (18) | 0.0044 (13) | −0.0026 (13) | −0.0190 (14) |
| C43 | 0.0399 (18) | 0.0385 (19) | 0.051 (2) | 0.0077 (15) | −0.0027 (16) | −0.0281 (17) |
| C44 | 0.0412 (19) | 0.052 (2) | 0.052 (2) | −0.0002 (16) | 0.0056 (16) | −0.0393 (18) |
| C45 | 0.0409 (19) | 0.065 (2) | 0.045 (2) | 0.0048 (17) | −0.0049 (16) | −0.0367 (19) |
| C46 | 0.0296 (16) | 0.052 (2) | 0.0433 (19) | 0.0060 (15) | −0.0043 (14) | −0.0289 (17) |
| C47 | 0.0227 (14) | 0.0369 (17) | 0.0275 (15) | 0.0014 (12) | −0.0081 (12) | −0.0163 (13) |
| C48 | 0.0263 (15) | 0.0441 (18) | 0.0266 (15) | −0.0067 (13) | −0.0061 (12) | −0.0125 (14) |
| C49 | 0.0414 (17) | 0.0292 (16) | 0.0310 (16) | −0.0070 (14) | −0.0132 (14) | −0.0068 (13) |
| C50 | 0.0370 (16) | 0.0272 (16) | 0.0342 (16) | 0.0054 (13) | −0.0110 (13) | −0.0142 (13) |
| C51 | 0.0300 (15) | 0.0270 (15) | 0.0255 (14) | 0.0031 (12) | −0.0059 (12) | −0.0156 (12) |
| C52 | 0.0335 (15) | 0.0264 (15) | 0.0276 (15) | 0.0029 (12) | −0.0098 (12) | −0.0127 (12) |
| C53 | 0.0384 (16) | 0.0301 (16) | 0.0309 (16) | 0.0036 (13) | −0.0137 (13) | −0.0135 (13) |
| C54 | 0.056 (2) | 0.0329 (17) | 0.0248 (16) | 0.0079 (15) | −0.0145 (15) | −0.0082 (13) |
| C55 | 0.0380 (17) | 0.0290 (16) | 0.0439 (19) | −0.0007 (13) | −0.0125 (14) | −0.0158 (14) |
| C59 | 0.054 (2) | 0.069 (3) | 0.088 (3) | 0.014 (2) | −0.023 (2) | −0.048 (3) |
| C60 | 0.072 (3) | 0.061 (3) | 0.136 (5) | 0.023 (3) | −0.002 (3) | −0.006 (3) |
| C61 | 0.080 (3) | 0.068 (3) | 0.066 (3) | 0.001 (2) | −0.013 (2) | −0.029 (2) |
| N1 | 0.0151 (10) | 0.0241 (12) | 0.0219 (11) | 0.0009 (9) | −0.0050 (9) | −0.0102 (9) |
| N2 | 0.0158 (10) | 0.0261 (12) | 0.0202 (11) | 0.0003 (9) | −0.0043 (9) | −0.0109 (9) |
| N3 | 0.0254 (12) | 0.0298 (13) | 0.0240 (12) | 0.0032 (10) | −0.0053 (10) | −0.0141 (10) |
| N4 | 0.0203 (11) | 0.0229 (12) | 0.0253 (12) | 0.0070 (9) | −0.0084 (9) | −0.0121 (10) |
| N5 | 0.0178 (11) | 0.0253 (12) | 0.0294 (12) | 0.0069 (9) | −0.0073 (9) | −0.0144 (10) |
| N6 | 0.0250 (12) | 0.0323 (14) | 0.0361 (14) | 0.0027 (10) | −0.0028 (10) | −0.0200 (11) |
| N7 | 0.0230 (11) | 0.0241 (12) | 0.0195 (11) | 0.0016 (9) | −0.0064 (9) | −0.0111 (9) |
| N8 | 0.0508 (18) | 0.0444 (18) | 0.072 (2) | 0.0105 (15) | −0.0221 (16) | −0.0325 (17) |
| C62 | 0.0445 (18) | 0.0221 (15) | 0.0374 (18) | 0.0008 (13) | −0.0065 (14) | −0.0068 (13) |
| N10 | 0.0253 (12) | 0.0252 (12) | 0.0243 (12) | 0.0058 (10) | −0.0068 (10) | −0.0114 (10) |
| Ni1 | 0.01830 (17) | 0.0270 (2) | 0.02113 (18) | 0.00131 (14) | −0.00339 (14) | −0.01332 (15) |
| Ni2 | 0.01796 (17) | 0.02193 (18) | 0.02015 (18) | 0.00337 (13) | −0.00538 (13) | −0.01051 (14) |
| Ni3 | 0.02173 (18) | 0.0325 (2) | 0.0326 (2) | 0.00796 (15) | −0.00624 (15) | −0.02078 (17) |
| O1 | 0.0220 (9) | 0.0373 (11) | 0.0223 (10) | −0.0003 (8) | −0.0033 (8) | −0.0171 (9) |
| O2 | 0.0203 (9) | 0.0279 (10) | 0.0191 (9) | 0.0030 (8) | −0.0062 (7) | −0.0122 (8) |
| O3 | 0.0195 (9) | 0.0387 (12) | 0.0287 (10) | 0.0031 (8) | −0.0049 (8) | −0.0199 (9) |
| O4 | 0.0289 (10) | 0.0426 (12) | 0.0322 (11) | 0.0137 (9) | −0.0097 (9) | −0.0252 (10) |
| O5 | 0.0221 (9) | 0.0299 (10) | 0.0289 (10) | 0.0070 (8) | −0.0092 (8) | −0.0178 (9) |
| O6 | 0.0298 (11) | 0.0536 (14) | 0.0497 (14) | 0.0211 (10) | −0.0163 (10) | −0.0348 (12) |
| O7 | 0.0562 (19) | 0.088 (2) | 0.124 (3) | 0.0048 (18) | −0.004 (2) | −0.058 (2) |
| O8 | 0.092 (3) | 0.090 (3) | 0.104 (3) | 0.002 (2) | −0.002 (2) | −0.048 (2) |
[TableWrap ID: d1e4438]
| C1—C11 | 1.526 (3) | C32—H32B | 0.9900 |
| C1—C3 | 1.542 (4) | C33—O4 | 1.306 (3) |
| C1—C2 | 1.544 (4) | C33—N4 | 1.315 (3) |
| C1—C10 | 1.548 (4) | C33—C34 | 1.525 (4) |
| C2—C6 | 1.535 (4) | C35—O5 | 1.278 (3) |
| C2—H2A | 0.9900 | C35—N5 | 1.326 (3) |
| C2—H2B | 0.9900 | C35—C36 | 1.480 (3) |
| C3—C4 | 1.540 (4) | C36—C41 | 1.397 (4) |
| C3—H3A | 0.9900 | C36—C37 | 1.413 (4) |
| C3—H3B | 0.9900 | C37—O6 | 1.326 (4) |
| C4—C7 | 1.528 (4) | C37—C38 | 1.409 (4) |
| C4—C5 | 1.531 (4) | C38—C39 | 1.375 (5) |
| C4—H4 | 1.0000 | C38—H38 | 0.9500 |
| C5—C6 | 1.532 (4) | C39—C40 | 1.385 (5) |
| C5—H5A | 0.9900 | C39—H39 | 0.9500 |
| C5—H5B | 0.9900 | C40—C41 | 1.374 (4) |
| C6—C9 | 1.529 (4) | C40—H40 | 0.9500 |
| C6—H6 | 1.0000 | C41—H41 | 0.9500 |
| C7—C8 | 1.528 (5) | C42—N6 | 1.343 (4) |
| C7—H7A | 0.9900 | C42—C43 | 1.384 (4) |
| C7—H7B | 0.9900 | C42—H42 | 0.9500 |
| C8—C9 | 1.533 (5) | C43—C44 | 1.373 (5) |
| C8—C10 | 1.535 (4) | C43—H43 | 0.9500 |
| C8—H8 | 1.0000 | C44—C45 | 1.374 (5) |
| C9—H9A | 0.9900 | C44—H44 | 0.9500 |
| C9—H9B | 0.9900 | C45—C46 | 1.383 (4) |
| C10—H10A | 0.9900 | C45—H45 | 0.9500 |
| C10—H10B | 0.9900 | C46—N6 | 1.342 (4) |
| C11—N1 | 1.310 (3) | C46—H46 | 0.9500 |
| C11—O1 | 1.314 (3) | C47—N7 | 1.333 (3) |
| C12—O2 | 1.278 (3) | C47—C48 | 1.381 (4) |
| C12—N2 | 1.335 (3) | C47—H47 | 0.9500 |
| C12—C13 | 1.471 (3) | C48—C49 | 1.380 (4) |
| C13—C14 | 1.404 (4) | C48—H48 | 0.9500 |
| C13—C18 | 1.414 (4) | C49—C50 | 1.385 (4) |
| C14—C15 | 1.369 (4) | C49—H49 | 0.9500 |
| C14—H14 | 0.9500 | C50—C51 | 1.379 (4) |
| C15—C16 | 1.394 (4) | C50—H50 | 0.9500 |
| C15—H15 | 0.9500 | C51—N7 | 1.346 (3) |
| C16—C17 | 1.375 (4) | C51—H51 | 0.9500 |
| C16—H16 | 0.9500 | C52—N10 | 1.341 (4) |
| C17—C18 | 1.408 (4) | C52—C55 | 1.380 (4) |
| C17—H17 | 0.9500 | C52—H52 | 0.9500 |
| C18—O3 | 1.320 (3) | C53—N10 | 1.338 (4) |
| C19—N3 | 1.346 (4) | C53—C54 | 1.384 (4) |
| C19—C20 | 1.378 (4) | C53—H53 | 0.9500 |
| C19—H19 | 0.9500 | C54—C62 | 1.370 (5) |
| C20—C21 | 1.382 (4) | C54—H54 | 0.9500 |
| C20—H20 | 0.9500 | C55—C62 | 1.374 (4) |
| C21—C22 | 1.373 (4) | C55—H55 | 0.9500 |
| C21—H21 | 0.9500 | C59—O7 | 1.217 (5) |
| C22—C23 | 1.380 (4) | C59—N8 | 1.301 (5) |
| C22—H22 | 0.9500 | C59—H59 | 0.9500 |
| C23—N3 | 1.350 (3) | C60—N8 | 1.413 (5) |
| C23—H23 | 0.9500 | C60—H60A | 0.9800 |
| C24—C25 | 1.537 (4) | C60—H60B | 0.9800 |
| C24—C34 | 1.540 (4) | C60—H60C | 0.9800 |
| C24—H24A | 0.9900 | C61—N8 | 1.445 (5) |
| C24—H24B | 0.9900 | C61—H61A | 0.9800 |
| C25—C26 | 1.526 (4) | C61—H61B | 0.9800 |
| C25—C32 | 1.529 (4) | C61—H61C | 0.9800 |
| C25—H25 | 1.0000 | N1—N2 | 1.432 (3) |
| C26—C27 | 1.528 (4) | N1—Ni2 | 2.180 (2) |
| C26—H26A | 0.9900 | N2—Ni1 | 1.822 (2) |
| C26—H26B | 0.9900 | N3—Ni1 | 1.926 (2) |
| C27—C28 | 1.520 (4) | N4—N5 | 1.437 (3) |
| C27—C31 | 1.535 (4) | N4—Ni2 | 2.176 (2) |
| C27—H27 | 1.0000 | N5—Ni3 | 1.834 (2) |
| C28—C29 | 1.526 (5) | N6—Ni3 | 1.947 (2) |
| C28—H28A | 0.9900 | N7—Ni2 | 2.097 (2) |
| C28—H28B | 0.9900 | C62—H62 | 0.9500 |
| C29—C32 | 1.525 (5) | N10—Ni2 | 2.174 (2) |
| C29—C30 | 1.535 (4) | Ni1—O3 | 1.8124 (18) |
| C29—H29 | 1.0000 | Ni1—O1 | 1.8277 (18) |
| C30—C34 | 1.542 (4) | Ni2—O5 | 2.0099 (17) |
| C30—H30A | 0.9900 | Ni2—O2 | 2.0109 (17) |
| C30—H30B | 0.9900 | Ni3—O4 | 1.8226 (19) |
| C31—C34 | 1.543 (4) | Ni3—O6 | 1.825 (2) |
| C31—H31A | 0.9900 | O8—H8B | 0.8500 |
| C31—H31B | 0.9900 | O8—H8A | 0.8500 |
| C32—H32A | 0.9900 | ||
| C11—C1—C3 | 110.0 (2) | H32A—C32—H32B | 108.3 |
| C11—C1—C2 | 111.9 (2) | O4—C33—N4 | 120.3 (2) |
| C3—C1—C2 | 108.5 (2) | O4—C33—C34 | 114.5 (2) |
| C11—C1—C10 | 109.4 (2) | N4—C33—C34 | 125.3 (2) |
| C3—C1—C10 | 108.2 (2) | C33—C34—C24 | 111.4 (2) |
| C2—C1—C10 | 108.7 (2) | C33—C34—C30 | 109.7 (2) |
| C6—C2—C1 | 110.0 (2) | C24—C34—C30 | 108.4 (2) |
| C6—C2—H2A | 109.7 | C33—C34—C31 | 110.3 (2) |
| C1—C2—H2A | 109.7 | C24—C34—C31 | 108.6 (2) |
| C6—C2—H2B | 109.7 | C30—C34—C31 | 108.4 (2) |
| C1—C2—H2B | 109.7 | O5—C35—N5 | 122.6 (2) |
| H2A—C2—H2B | 108.2 | O5—C35—C36 | 119.3 (2) |
| C4—C3—C1 | 110.3 (2) | N5—C35—C36 | 118.0 (2) |
| C4—C3—H3A | 109.6 | C41—C36—C37 | 118.1 (2) |
| C1—C3—H3A | 109.6 | C41—C36—C35 | 118.4 (2) |
| C4—C3—H3B | 109.6 | C37—C36—C35 | 123.5 (2) |
| C1—C3—H3B | 109.6 | O6—C37—C38 | 117.0 (3) |
| H3A—C3—H3B | 108.1 | O6—C37—C36 | 124.5 (3) |
| C7—C4—C5 | 109.4 (3) | C38—C37—C36 | 118.5 (3) |
| C7—C4—C3 | 109.9 (2) | C39—C38—C37 | 121.7 (3) |
| C5—C4—C3 | 109.4 (2) | C39—C38—H38 | 119.2 |
| C7—C4—H4 | 109.4 | C37—C38—H38 | 119.2 |
| C5—C4—H4 | 109.4 | C38—C39—C40 | 119.8 (3) |
| C3—C4—H4 | 109.4 | C38—C39—H39 | 120.1 |
| C4—C5—C6 | 109.4 (2) | C40—C39—H39 | 120.1 |
| C4—C5—H5A | 109.8 | C41—C40—C39 | 119.3 (3) |
| C6—C5—H5A | 109.8 | C41—C40—H40 | 120.3 |
| C4—C5—H5B | 109.8 | C39—C40—H40 | 120.3 |
| C6—C5—H5B | 109.8 | C40—C41—C36 | 122.6 (3) |
| H5A—C5—H5B | 108.2 | C40—C41—H41 | 118.7 |
| C9—C6—C5 | 109.2 (2) | C36—C41—H41 | 118.7 |
| C9—C6—C2 | 110.3 (2) | N6—C42—C43 | 123.3 (3) |
| C5—C6—C2 | 109.5 (2) | N6—C42—H42 | 118.3 |
| C9—C6—H6 | 109.3 | C43—C42—H42 | 118.3 |
| C5—C6—H6 | 109.3 | C44—C43—C42 | 118.8 (3) |
| C2—C6—H6 | 109.3 | C44—C43—H43 | 120.6 |
| C4—C7—C8 | 109.1 (2) | C42—C43—H43 | 120.6 |
| C4—C7—H7A | 109.9 | C43—C44—C45 | 119.0 (3) |
| C8—C7—H7A | 109.9 | C43—C44—H44 | 120.5 |
| C4—C7—H7B | 109.9 | C45—C44—H44 | 120.5 |
| C8—C7—H7B | 109.9 | C44—C45—C46 | 118.9 (3) |
| H7A—C7—H7B | 108.3 | C44—C45—H45 | 120.6 |
| C7—C8—C9 | 109.7 (3) | C46—C45—H45 | 120.6 |
| C7—C8—C10 | 109.8 (3) | N6—C46—C45 | 123.3 (3) |
| C9—C8—C10 | 109.6 (2) | N6—C46—H46 | 118.3 |
| C7—C8—H8 | 109.3 | C45—C46—H46 | 118.3 |
| C9—C8—H8 | 109.3 | N7—C47—C48 | 123.6 (3) |
| C10—C8—H8 | 109.3 | N7—C47—H47 | 118.2 |
| C6—C9—C8 | 109.1 (3) | C48—C47—H47 | 118.2 |
| C6—C9—H9A | 109.9 | C49—C48—C47 | 118.9 (3) |
| C8—C9—H9A | 109.9 | C49—C48—H48 | 120.6 |
| C6—C9—H9B | 109.9 | C47—C48—H48 | 120.6 |
| C8—C9—H9B | 109.9 | C48—C49—C50 | 118.6 (3) |
| H9A—C9—H9B | 108.3 | C48—C49—H49 | 120.7 |
| C8—C10—C1 | 110.3 (2) | C50—C49—H49 | 120.7 |
| C8—C10—H10A | 109.6 | C51—C50—C49 | 118.7 (3) |
| C1—C10—H10A | 109.6 | C51—C50—H50 | 120.7 |
| C8—C10—H10B | 109.6 | C49—C50—H50 | 120.7 |
| C1—C10—H10B | 109.6 | N7—C51—C50 | 123.3 (3) |
| H10A—C10—H10B | 108.1 | N7—C51—H51 | 118.3 |
| N1—C11—O1 | 120.6 (2) | C50—C51—H51 | 118.3 |
| N1—C11—C1 | 124.4 (2) | N10—C52—C55 | 123.3 (3) |
| O1—C11—C1 | 115.0 (2) | N10—C52—H52 | 118.3 |
| O2—C12—N2 | 122.0 (2) | C55—C52—H52 | 118.3 |
| O2—C12—C13 | 119.4 (2) | N10—C53—C54 | 123.2 (3) |
| N2—C12—C13 | 118.6 (2) | N10—C53—H53 | 118.4 |
| C14—C13—C18 | 118.7 (2) | C54—C53—H53 | 118.4 |
| C14—C13—C12 | 117.6 (2) | C62—C54—C53 | 118.9 (3) |
| C18—C13—C12 | 123.7 (2) | C62—C54—H54 | 120.5 |
| C15—C14—C13 | 122.1 (3) | C53—C54—H54 | 120.5 |
| C15—C14—H14 | 118.9 | C62—C55—C52 | 118.9 (3) |
| C13—C14—H14 | 118.9 | C62—C55—H55 | 120.6 |
| C14—C15—C16 | 119.2 (3) | C52—C55—H55 | 120.6 |
| C14—C15—H15 | 120.4 | O7—C59—N8 | 125.6 (5) |
| C16—C15—H15 | 120.4 | O7—C59—H59 | 117.2 |
| C17—C16—C15 | 120.1 (3) | N8—C59—H59 | 117.2 |
| C17—C16—H16 | 120.0 | N8—C60—H60A | 109.5 |
| C15—C16—H16 | 120.0 | N8—C60—H60B | 109.5 |
| C16—C17—C18 | 121.7 (3) | H60A—C60—H60B | 109.5 |
| C16—C17—H17 | 119.1 | N8—C60—H60C | 109.5 |
| C18—C17—H17 | 119.1 | H60A—C60—H60C | 109.5 |
| O3—C18—C17 | 117.5 (2) | H60B—C60—H60C | 109.5 |
| O3—C18—C13 | 124.5 (2) | N8—C61—H61A | 109.5 |
| C17—C18—C13 | 118.0 (2) | N8—C61—H61B | 109.5 |
| N3—C19—C20 | 122.1 (3) | H61A—C61—H61B | 109.5 |
| N3—C19—H19 | 118.9 | N8—C61—H61C | 109.5 |
| C20—C19—H19 | 118.9 | H61A—C61—H61C | 109.5 |
| C19—C20—C21 | 119.5 (3) | H61B—C61—H61C | 109.5 |
| C19—C20—H20 | 120.2 | C11—N1—N2 | 108.00 (19) |
| C21—C20—H20 | 120.2 | C11—N1—Ni2 | 144.34 (17) |
| C22—C21—C20 | 118.7 (3) | N2—N1—Ni2 | 106.17 (14) |
| C22—C21—H21 | 120.7 | C12—N2—N1 | 115.3 (2) |
| C20—C21—H21 | 120.7 | C12—N2—Ni1 | 129.67 (17) |
| C21—C22—C23 | 119.3 (3) | N1—N2—Ni1 | 114.78 (15) |
| C21—C22—H22 | 120.3 | C19—N3—C23 | 118.0 (2) |
| C23—C22—H22 | 120.3 | C19—N3—Ni1 | 120.22 (19) |
| N3—C23—C22 | 122.3 (3) | C23—N3—Ni1 | 121.75 (19) |
| N3—C23—H23 | 118.8 | C33—N4—N5 | 107.8 (2) |
| C22—C23—H23 | 118.8 | C33—N4—Ni2 | 145.27 (17) |
| C25—C24—C34 | 110.4 (2) | N5—N4—Ni2 | 106.93 (14) |
| C25—C24—H24A | 109.6 | C35—N5—N4 | 115.3 (2) |
| C34—C24—H24A | 109.6 | C35—N5—Ni3 | 129.29 (17) |
| C25—C24—H24B | 109.6 | N4—N5—Ni3 | 114.77 (15) |
| C34—C24—H24B | 109.6 | C46—N6—C42 | 116.7 (3) |
| H24A—C24—H24B | 108.1 | C46—N6—Ni3 | 121.03 (19) |
| C26—C25—C32 | 109.7 (3) | C42—N6—Ni3 | 122.3 (2) |
| C26—C25—C24 | 108.9 (2) | C47—N7—C51 | 117.0 (2) |
| C32—C25—C24 | 110.0 (2) | C47—N7—Ni2 | 123.50 (18) |
| C26—C25—H25 | 109.4 | C51—N7—Ni2 | 119.06 (18) |
| C32—C25—H25 | 109.4 | C59—N8—C60 | 121.8 (4) |
| C24—C25—H25 | 109.4 | C59—N8—C61 | 121.4 (4) |
| C25—C26—C27 | 109.4 (2) | C60—N8—C61 | 116.7 (3) |
| C25—C26—H26A | 109.8 | C54—C62—C55 | 118.9 (3) |
| C27—C26—H26A | 109.8 | C54—C62—H62 | 120.6 |
| C25—C26—H26B | 109.8 | C55—C62—H62 | 120.6 |
| C27—C26—H26B | 109.8 | C53—N10—C52 | 116.8 (2) |
| H26A—C26—H26B | 108.2 | C53—N10—Ni2 | 122.35 (19) |
| C28—C27—C26 | 110.2 (2) | C52—N10—Ni2 | 120.49 (18) |
| C28—C27—C31 | 108.6 (2) | O3—Ni1—N2 | 96.43 (8) |
| C26—C27—C31 | 110.0 (2) | O3—Ni1—O1 | 177.27 (9) |
| C28—C27—H27 | 109.3 | N2—Ni1—O1 | 83.60 (8) |
| C26—C27—H27 | 109.3 | O3—Ni1—N3 | 88.29 (9) |
| C31—C27—H27 | 109.3 | N2—Ni1—N3 | 175.20 (9) |
| C27—C28—C29 | 109.4 (2) | O1—Ni1—N3 | 91.73 (9) |
| C27—C28—H28A | 109.8 | O5—Ni2—O2 | 170.13 (8) |
| C29—C28—H28A | 109.8 | O5—Ni2—N7 | 99.08 (8) |
| C27—C28—H28B | 109.8 | O2—Ni2—N7 | 90.67 (8) |
| C29—C28—H28B | 109.8 | O5—Ni2—N10 | 85.96 (8) |
| H28A—C28—H28B | 108.2 | O2—Ni2—N10 | 84.28 (8) |
| C28—C29—C32 | 110.5 (3) | N7—Ni2—N10 | 174.94 (8) |
| C28—C29—C30 | 109.0 (3) | O5—Ni2—N4 | 78.18 (7) |
| C32—C29—C30 | 109.6 (3) | O2—Ni2—N4 | 103.63 (7) |
| C28—C29—H29 | 109.2 | N7—Ni2—N4 | 89.49 (8) |
| C32—C29—H29 | 109.2 | N10—Ni2—N4 | 91.97 (8) |
| C30—C29—H29 | 109.2 | O5—Ni2—N1 | 100.54 (7) |
| C29—C30—C34 | 110.1 (2) | O2—Ni2—N1 | 77.70 (7) |
| C29—C30—H30A | 109.6 | N7—Ni2—N1 | 90.38 (8) |
| C34—C30—H30A | 109.6 | N10—Ni2—N1 | 88.28 (8) |
| C29—C30—H30B | 109.6 | N4—Ni2—N1 | 178.67 (8) |
| C34—C30—H30B | 109.6 | O4—Ni3—O6 | 179.06 (9) |
| H30A—C30—H30B | 108.2 | O4—Ni3—N5 | 83.07 (9) |
| C27—C31—C34 | 110.0 (2) | O6—Ni3—N5 | 96.18 (9) |
| C27—C31—H31A | 109.7 | O4—Ni3—N6 | 90.55 (9) |
| C34—C31—H31A | 109.7 | O6—Ni3—N6 | 90.20 (9) |
| C27—C31—H31B | 109.7 | N5—Ni3—N6 | 173.61 (10) |
| C34—C31—H31B | 109.7 | C11—O1—Ni1 | 112.84 (16) |
| H31A—C31—H31B | 108.2 | C12—O2—Ni2 | 113.97 (15) |
| C29—C32—C25 | 108.9 (2) | C18—O3—Ni1 | 126.21 (16) |
| C29—C32—H32A | 109.9 | C33—O4—Ni3 | 114.06 (17) |
| C25—C32—H32A | 109.9 | C35—O5—Ni2 | 114.09 (15) |
| C29—C32—H32B | 109.9 | C37—O6—Ni3 | 125.48 (17) |
| C25—C32—H32B | 109.9 | H8B—O8—H8A | 108.4 |
| C11—C1—C2—C6 | 179.1 (2) | O4—C33—N4—N5 | −1.7 (3) |
| C3—C1—C2—C6 | −59.3 (3) | C34—C33—N4—N5 | 178.5 (2) |
| C10—C1—C2—C6 | 58.1 (3) | O4—C33—N4—Ni2 | 177.3 (2) |
| C11—C1—C3—C4 | −178.1 (2) | C34—C33—N4—Ni2 | −2.5 (5) |
| C2—C1—C3—C4 | 59.1 (3) | O5—C35—N5—N4 | −6.4 (4) |
| C10—C1—C3—C4 | −58.6 (3) | C36—C35—N5—N4 | 170.3 (2) |
| C1—C3—C4—C7 | 60.1 (3) | O5—C35—N5—Ni3 | 164.11 (19) |
| C1—C3—C4—C5 | −60.0 (3) | C36—C35—N5—Ni3 | −19.2 (4) |
| C7—C4—C5—C6 | −60.5 (3) | C33—N4—N5—C35 | 172.6 (2) |
| C3—C4—C5—C6 | 60.0 (3) | Ni2—N4—N5—C35 | −6.8 (3) |
| C4—C5—C6—C9 | 60.5 (3) | C33—N4—N5—Ni3 | 0.7 (3) |
| C4—C5—C6—C2 | −60.4 (3) | Ni2—N4—N5—Ni3 | −178.72 (10) |
| C1—C2—C6—C9 | −59.7 (3) | C45—C46—N6—C42 | −0.6 (5) |
| C1—C2—C6—C5 | 60.5 (3) | C45—C46—N6—Ni3 | −179.9 (3) |
| C5—C4—C7—C8 | 60.2 (3) | C43—C42—N6—C46 | 1.0 (4) |
| C3—C4—C7—C8 | −59.9 (3) | C43—C42—N6—Ni3 | −179.8 (2) |
| C4—C7—C8—C9 | −60.4 (3) | C48—C47—N7—C51 | 0.9 (4) |
| C4—C7—C8—C10 | 60.1 (3) | C48—C47—N7—Ni2 | 172.9 (2) |
| C5—C6—C9—C8 | −60.3 (3) | C50—C51—N7—C47 | 0.3 (4) |
| C2—C6—C9—C8 | 60.1 (3) | C50—C51—N7—Ni2 | −172.0 (2) |
| C7—C8—C9—C6 | 60.5 (3) | O7—C59—N8—C60 | −3.6 (7) |
| C10—C8—C9—C6 | −60.1 (3) | O7—C59—N8—C61 | −178.9 (4) |
| C7—C8—C10—C1 | −60.3 (3) | C53—C54—C62—C55 | 0.8 (5) |
| C9—C8—C10—C1 | 60.2 (3) | C52—C55—C62—C54 | −0.9 (4) |
| C11—C1—C10—C8 | 178.7 (2) | C54—C53—N10—C52 | −1.3 (4) |
| C3—C1—C10—C8 | 58.9 (3) | C54—C53—N10—Ni2 | 171.8 (2) |
| C2—C1—C10—C8 | −58.7 (3) | C55—C52—N10—C53 | 1.2 (4) |
| C3—C1—C11—N1 | −84.0 (3) | C55—C52—N10—Ni2 | −172.0 (2) |
| C2—C1—C11—N1 | 36.7 (3) | C12—N2—Ni1—O3 | 0.8 (2) |
| C10—C1—C11—N1 | 157.3 (2) | N1—N2—Ni1—O3 | 174.76 (17) |
| C3—C1—C11—O1 | 96.0 (3) | C12—N2—Ni1—O1 | −176.5 (2) |
| C2—C1—C11—O1 | −143.3 (2) | N1—N2—Ni1—O1 | −2.50 (17) |
| C10—C1—C11—O1 | −22.7 (3) | C12—N2—Ni1—N3 | 170.0 (11) |
| O2—C12—C13—C14 | 9.4 (4) | N1—N2—Ni1—N3 | −16.0 (13) |
| N2—C12—C13—C14 | −169.2 (2) | C19—N3—Ni1—O3 | 30.2 (2) |
| O2—C12—C13—C18 | −172.4 (2) | C23—N3—Ni1—O3 | −149.9 (2) |
| N2—C12—C13—C18 | 9.1 (4) | C19—N3—Ni1—N2 | −139.1 (11) |
| C18—C13—C14—C15 | 0.8 (4) | C23—N3—Ni1—N2 | 40.8 (13) |
| C12—C13—C14—C15 | 179.2 (3) | C19—N3—Ni1—O1 | −152.6 (2) |
| C13—C14—C15—C16 | 1.4 (5) | C23—N3—Ni1—O1 | 27.3 (2) |
| C14—C15—C16—C17 | −1.6 (5) | C47—N7—Ni2—O5 | 40.5 (2) |
| C15—C16—C17—C18 | −0.5 (5) | C51—N7—Ni2—O5 | −147.63 (19) |
| C16—C17—C18—O3 | −177.1 (3) | C47—N7—Ni2—O2 | −141.0 (2) |
| C16—C17—C18—C13 | 2.7 (4) | C51—N7—Ni2—O2 | 30.81 (19) |
| C14—C13—C18—O3 | 176.9 (2) | C47—N7—Ni2—N10 | −144.3 (9) |
| C12—C13—C18—O3 | −1.3 (4) | C51—N7—Ni2—N10 | 27.6 (10) |
| C14—C13—C18—C17 | −2.8 (4) | C47—N7—Ni2—N4 | −37.4 (2) |
| C12—C13—C18—C17 | 178.9 (2) | C51—N7—Ni2—N4 | 134.43 (19) |
| N3—C19—C20—C21 | 1.6 (5) | C47—N7—Ni2—N1 | 141.3 (2) |
| C19—C20—C21—C22 | −0.8 (4) | C51—N7—Ni2—N1 | −46.89 (19) |
| C20—C21—C22—C23 | −1.3 (4) | C53—N10—Ni2—O5 | 47.3 (2) |
| C21—C22—C23—N3 | 2.7 (4) | C52—N10—Ni2—O5 | −139.8 (2) |
| C34—C24—C25—C26 | 60.8 (3) | C53—N10—Ni2—O2 | −131.2 (2) |
| C34—C24—C25—C32 | −59.5 (3) | C52—N10—Ni2—O2 | 41.68 (19) |
| C32—C25—C26—C27 | 60.0 (3) | C53—N10—Ni2—N7 | −128.0 (9) |
| C24—C25—C26—C27 | −60.5 (3) | C52—N10—Ni2—N7 | 44.9 (10) |
| C25—C26—C27—C28 | −59.4 (3) | C53—N10—Ni2—N4 | 125.3 (2) |
| C25—C26—C27—C31 | 60.4 (3) | C52—N10—Ni2—N4 | −61.8 (2) |
| C26—C27—C28—C29 | 58.6 (3) | C53—N10—Ni2—N1 | −53.4 (2) |
| C31—C27—C28—C29 | −62.0 (3) | C52—N10—Ni2—N1 | 119.5 (2) |
| C27—C28—C29—C32 | −59.0 (3) | C33—N4—Ni2—O5 | −167.6 (3) |
| C27—C28—C29—C30 | 61.6 (3) | N5—N4—Ni2—O5 | 11.41 (15) |
| C28—C29—C30—C34 | −60.1 (3) | C33—N4—Ni2—O2 | 22.4 (3) |
| C32—C29—C30—C34 | 61.0 (3) | N5—N4—Ni2—O2 | −158.64 (15) |
| C28—C27—C31—C34 | 61.3 (3) | C33—N4—Ni2—N7 | −68.2 (3) |
| C26—C27—C31—C34 | −59.5 (3) | N5—N4—Ni2—N7 | 110.80 (16) |
| C28—C29—C32—C25 | 59.6 (3) | C33—N4—Ni2—N10 | 107.0 (3) |
| C30—C29—C32—C25 | −60.6 (3) | N5—N4—Ni2—N10 | −74.04 (16) |
| C26—C25—C32—C29 | −59.9 (3) | C33—N4—Ni2—N1 | −152 (3) |
| C24—C25—C32—C29 | 59.9 (3) | N5—N4—Ni2—N1 | 27 (4) |
| O4—C33—C34—C24 | −119.0 (3) | C11—N1—Ni2—O5 | 10.3 (3) |
| N4—C33—C34—C24 | 60.7 (3) | N2—N1—Ni2—O5 | −152.61 (14) |
| O4—C33—C34—C30 | 1.0 (3) | C11—N1—Ni2—O2 | −179.6 (3) |
| N4—C33—C34—C30 | −179.3 (3) | N2—N1—Ni2—O2 | 17.47 (14) |
| O4—C33—C34—C31 | 120.3 (3) | C11—N1—Ni2—N7 | −89.0 (3) |
| N4—C33—C34—C31 | −59.9 (3) | N2—N1—Ni2—N7 | 108.08 (15) |
| C25—C24—C34—C33 | 179.0 (2) | C11—N1—Ni2—N10 | 95.9 (3) |
| C25—C24—C34—C30 | 58.3 (3) | N2—N1—Ni2—N10 | −67.05 (15) |
| C25—C24—C34—C31 | −59.4 (3) | C11—N1—Ni2—N4 | −5 (4) |
| C29—C30—C34—C33 | 179.2 (2) | N2—N1—Ni2—N4 | −168 (4) |
| C29—C30—C34—C24 | −59.0 (3) | C35—N5—Ni3—O4 | −170.3 (2) |
| C29—C30—C34—C31 | 58.7 (3) | N4—N5—Ni3—O4 | 0.24 (17) |
| C27—C31—C34—C33 | −179.4 (2) | C35—N5—Ni3—O6 | 10.3 (3) |
| C27—C31—C34—C24 | 58.3 (3) | N4—N5—Ni3—O6 | −179.17 (18) |
| C27—C31—C34—C30 | −59.3 (3) | C35—N5—Ni3—N6 | −166.5 (8) |
| O5—C35—C36—C41 | 10.3 (4) | N4—N5—Ni3—N6 | 4.0 (10) |
| N5—C35—C36—C41 | −166.4 (3) | C46—N6—Ni3—O4 | 11.1 (2) |
| O5—C35—C36—C37 | −171.3 (3) | C42—N6—Ni3—O4 | −168.1 (2) |
| N5—C35—C36—C37 | 11.9 (4) | C46—N6—Ni3—O6 | −169.5 (2) |
| C41—C36—C37—O6 | −177.0 (3) | C42—N6—Ni3—O6 | 11.3 (2) |
| C35—C36—C37—O6 | 4.7 (5) | C46—N6—Ni3—N5 | 7.4 (10) |
| C41—C36—C37—C38 | 1.8 (4) | C42—N6—Ni3—N5 | −171.8 (8) |
| C35—C36—C37—C38 | −176.6 (3) | N1—C11—O1—Ni1 | −4.6 (3) |
| O6—C37—C38—C39 | 176.9 (3) | C1—C11—O1—Ni1 | 175.37 (17) |
| C36—C37—C38—C39 | −1.9 (5) | O3—Ni1—O1—C11 | −87.1 (16) |
| C37—C38—C39—C40 | 1.0 (6) | N2—Ni1—O1—C11 | 3.74 (18) |
| C38—C39—C40—C41 | 0.2 (5) | N3—Ni1—O1—C11 | −177.38 (18) |
| C39—C40—C41—C36 | −0.3 (5) | N2—C12—O2—Ni2 | 17.6 (3) |
| C37—C36—C41—C40 | −0.7 (4) | C13—C12—O2—Ni2 | −160.86 (18) |
| C35—C36—C41—C40 | 177.8 (3) | O5—Ni2—O2—C12 | 61.6 (5) |
| N6—C42—C43—C44 | −0.9 (5) | N7—Ni2—O2—C12 | −109.35 (18) |
| C42—C43—C44—C45 | 0.3 (5) | N10—Ni2—O2—C12 | 70.37 (18) |
| C43—C44—C45—C46 | 0.0 (5) | N4—Ni2—O2—C12 | 161.02 (17) |
| C44—C45—C46—N6 | 0.1 (5) | N1—Ni2—O2—C12 | −19.11 (17) |
| N7—C47—C48—C49 | −1.4 (4) | C17—C18—O3—Ni1 | 172.16 (19) |
| C47—C48—C49—C50 | 0.6 (4) | C13—C18—O3—Ni1 | −7.6 (4) |
| C48—C49—C50—C51 | 0.5 (4) | N2—Ni1—O3—C18 | 7.2 (2) |
| C49—C50—C51—N7 | −1.0 (4) | O1—Ni1—O3—C18 | 97.7 (16) |
| N10—C53—C54—C62 | 0.3 (5) | N3—Ni1—O3—C18 | −171.9 (2) |
| N10—C52—C55—C62 | −0.1 (4) | N4—C33—O4—Ni3 | 2.1 (3) |
| O1—C11—N1—N2 | 2.5 (3) | C34—C33—O4—Ni3 | −178.19 (18) |
| C1—C11—N1—N2 | −177.5 (2) | O6—Ni3—O4—C33 | 37 (6) |
| O1—C11—N1—Ni2 | −160.2 (2) | N5—Ni3—O4—C33 | −1.17 (19) |
| C1—C11—N1—Ni2 | 19.8 (5) | N6—Ni3—O4—C33 | 179.2 (2) |
| O2—C12—N2—N1 | −0.5 (3) | N5—C35—O5—Ni2 | 17.5 (3) |
| C13—C12—N2—N1 | 178.0 (2) | C36—C35—O5—Ni2 | −159.12 (19) |
| O2—C12—N2—Ni1 | 173.44 (18) | O2—Ni2—O5—C35 | 86.3 (4) |
| C13—C12—N2—Ni1 | −8.0 (4) | N7—Ni2—O5—C35 | −102.88 (18) |
| C11—N1—N2—C12 | 175.6 (2) | N10—Ni2—O5—C35 | 77.54 (18) |
| Ni2—N1—N2—C12 | −14.7 (2) | N4—Ni2—O5—C35 | −15.33 (18) |
| C11—N1—N2—Ni1 | 0.8 (2) | N1—Ni2—O5—C35 | 165.03 (18) |
| Ni2—N1—N2—Ni1 | 170.38 (10) | C38—C37—O6—Ni3 | 167.5 (2) |
| C20—C19—N3—C23 | −0.3 (4) | C36—C37—O6—Ni3 | −13.8 (4) |
| C20—C19—N3—Ni1 | 179.6 (2) | O4—Ni3—O6—C37 | −31 (6) |
| C22—C23—N3—C19 | −1.8 (4) | N5—Ni3—O6—C37 | 6.7 (3) |
| C22—C23—N3—Ni1 | 178.2 (2) | N6—Ni3—O6—C37 | −173.6 (3) |
[TableWrap ID: d1e7971]
| D—H···A | D—H | H···A | D···A | D—H···A |
| O8—H8A···O7i | 0.85 | 1.97 | 2.821 (5) | 179 |
| O8—H8B···O6ii | 0.85 | 2.10 | 2.952 (4) | 179 |
| C2—H2A···O5 | 0.99 | 2.46 | 3.356 (4) | 151 |
| C3—H3B···O5 | 0.99 | 2.55 | 3.425 (3) | 147 |
| C24—H24A···N7 | 0.99 | 2.52 | 3.382 (4) | 145 |
| C31—H31B···O2 | 0.99 | 2.30 | 3.259 (4) | 163 |
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