research communications\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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ISSN: 2056-9890

Crystal structure of {6,6′-di­benzoyl-4,4′-di-tert-butyl-2,2′-[(ethane-1,2-di­yl)di­nitrilo­bis­­(phenyl­methanylyl­­idene)]diphenolato-κ4O1,N,N′,O1′}nickel(II)

aDepartment of Metallurgical and Materials Engineering, Indian Institute of Technology Roorkee, Roorkee 247 667, India, and bDepartment of Chemistry, Howard University, 525 College Street NW, Washington, DC 20059, USA
*Correspondence e-mail: sunny1689gupta@gmail.com

Edited by M. Zeller, Youngstown State University, USA (Received 11 August 2015; accepted 5 November 2015; online 11 November 2015)

The mononuclear title complex, [Ni(C50H46N2O4)], crystallizes in the triclinic space group P-1, with two mol­ecules in the asymmetric unit (Z′ = 2). Each NiII atom has a slightly distorted square-planar geometry [ω = 3.91 (5)° and 2.04 (7)°] defined by the two phenolate O and two imine N atoms of the tetra­dentate Schiff base ligand. The dihedral angles between the central phenolate ring and peripheral phenyl rings are 60.5 (2)/70.0 (2) and 86.4 (2)/56.1 (2)° in mol­ecule A, and 89.43 (19)/18.0 (2) and 63.87 (19)/68.2 (2)° in mol­ecule B. The two central phenolate rings are twisted by angles of 19.37 (19) and 19.36 (18)° in the two mol­ecules. The packing is stabilized through intra- and inter­molecular C—H⋯O and C—H⋯π inter­actions, forming chains parallel to the b axis. The tert-butyl groups in one of the two mol­ecules are positionally disordered with a refined occupancy ratio of 0.707 (13):0.293 (13).

1. Chemical context

Transition metal Schiff base complexes with N2O2 donor sets have attracted much attention in material science (Sukwattanasinitt et al., 2003[Sukwattanasinitt, M., Nantalaksakul, A., Potisatityuenyong, A., Tuntulani, T., Chailapakul, O. & Praphairakait, N. (2003). Chem. Mater. 15, 4337-4339.]; Thurston et al., 2003[Thurston, J. H., Ely, T. O., Trahan, D. & Whitmire, K. H. (2003). Chem. Mater. 15, 4407-4416.]), catalysis (Martín et al., 2015[Martín, C., Fiorani, G. & Kleij, A. W. (2015). ACS Catal. 5, 1353-1370.]; Gupta & Sutar, 2008[Gupta, K. C. & Sutar, A. K. (2008). Coord. Chem. Rev. 252, 1420-1450.]; Cozzi, 2004[Cozzi, P. G. (2004). Chem. Soc. Rev. 33, 410-421.]) and in drug design (Sun et al., 2007[Sun, R. W.-Y., Ma, D.-L., Wong, E. L.-M. & Che, C.-M. (2007). Dalton Trans. pp. 4884-4892.]). Very recently, a NiII complex with a tetra­dentate Schiff base having an oxidized methyl­ene arm has been described (Gupta et al., 2015[Gupta, S. K., Anjana, C., Sen, N., Butcher, R. J., Jasinski, J. P. & Golen, J. A. (2015). Polyhedron, 89, 219-231.]). We herein report the synthesis and crystal structure of an NiII complex with a similar tetra­dentate Schiff base containing an unoxidized methyl­ene arm.

[Scheme 1]

2. Structural commentary

The mononuclear title complex crystallizes in the triclinic space group P[\overline{1}], with two mol­ecules in the asymmetric unit (Z′ = 2). The mol­ecular structure of one of the independent mol­ecules is shown in Fig. 1[link]. The NiII atom is coordinated by a tetra­dentate dianionic ligand involving two phenolato O and two imine N atoms. The coordination geometry around the metal atom is slightly distorted square planar [β = 88.44 (16) and 88.55 (15)° (half of the angle N1A—Ni1—O2A/N2A—Ni1—O1A in A or N1B—Ni2—O2B/ N2B—Ni2—O1B in B) and ω = 3.8 (4) and 2.2 (4)° (the angle between the coordination planes Ni1–N1A–O1A and Ni1–N2A–O2A in A and Ni2–N1B–O1B and Ni2–N2B–O2B in B) for Ni1 and Ni2, respectively (Rybak-Akimova et al., 2001[Rybak-Akimova, E. V., Nazarenko, A. Y., Chen, L., Krieger, P. W., Herrera, A. M., Tarasov, V. V. & Robinson, P. D. (2001). Inorg. Chim. Acta, 324, 1-15.])]. The NiII atom deviates from the coordination plane by 0.046 (4) and 0.006 (3) Å, respectively. Atoms C25 and C26 in A and B are significantly out of plane, as indicated by the N—C—C—N torsion angles, −32.9 (7)° in A and −40.5 (3)° in B. The dihedral angles between the central phenolato ring (C1A–C6A & C34A–C39A; C1B–C6B & C34B–C39B) and the peripheral phenyl rings (C12A–C17A; C19A–C24A; C28A–C33A; C45A–C50A and C12B–C17B; C19B–C24B; C28B–C33B; C45B–C50B) are 60.5 (2) & 70.0 (2)° and 86.4 (2) & 56.1 (2)° in mol­ecule A and 89.43 (19) & 18.0 (2)° and 63.87 (19) & 68.2 (2)° in mol­ecule B. The two central phenolato rings (C1A–C6A & C34A–C39A and C1B–C6B & C34B–C39B) are twisted by angles of 19.37 (19) and 19.36 (18)°, respectively, in the two mol­ecules.

[Figure 1]
Figure 1
The mol­ecular structure of one of the independent mol­ecules (B) of the title compound, showing the atom labelling. Displacement ellipsoids are drawn at the 30% probability level.

3. Supra­molecular features

In the crystal, mol­ecules are linked by intra­molecular C—H⋯O hydrogen bonds. These are further linked into chains extending parallel to the b axis by weak inter­molecular C—H⋯O and C—H⋯π inter­actions (Table 1[link] and Fig. 2[link]).

Table 1
Hydrogen-bond geometry (Å, °)

Cg2, Cg4, Cg8, Cg11, Cg13, Cg14 and Cg17 are the centroids of the Ni1/O1A/C1A/C6A/C18A/N1A, C1A–C6A, C34A–C39A, Ni2/O1B/C1B/C6B/C18B/N1B, C1B–C6B, C12B–C17B and C34B–C39B rings, respectively.

D—H⋯A D—H H⋯A DA D—H⋯A
C50A—H50A⋯O1A 0.95 2.55 3.354 (5) 143
C25A—H25B⋯O2Ai 0.99 2.40 3.394 (7) 178
C24B—H24B⋯O4A 0.95 2.58 3.343 (6) 138
C25B—H25C⋯O4A 0.99 2.35 3.336 (5) 171
C26B—H26C⋯O1Bii 0.99 2.45 3.294 (5) 143
C26B—H26C⋯O2Bii 0.99 2.45 3.309 (5) 144
C25B—H25D⋯O4Bii 0.99 2.45 3.283 (4) 141
C10A—H10CCg2iii 0.98 2.98 3.771 (12) 138
C15B—H15BCg11iv 0.95 2.74 3.593 (5) 150
C20A—H20ACg8i 0.95 2.77 3.424 (5) 127
C20B—H20BCg17ii 0.95 2.71 3.585 (5) 153
C33A—H33ACg4i 0.95 2.79 3.623 (5) 146
C33B—H33BCg13ii 0.95 2.66 3.465 (4) 143
C43A—H43BCg14iv 0.98 2.60 3.457 (5) 147
Symmetry codes: (i) -x+2, -y+1, -z+1; (ii) -x+1, -y, -z; (iii) -x+1, -y+1, -z+1; (iv) -x+2, -y, -z.
[Figure 2]
Figure 2
Packing diagram of [Ni(C50H46N2O2)], viewed along b axis. Dashed lines indicate weak C—H⋯O inter­molecular inter­actions (see Table 1[link] for details).

4. Database survey

A search of the Cambridge Structural Database (CSD, Version 5.35, last update November 2014; Groom & Allen, 2014[Groom, C. R. & Allen, F. H. (2014). Angew. Chem. Int. Ed. 53, 662-671.]) for the basic skeleton of this compound gave no hits.

5. Synthesis and crystallization

An ethano­lic solution of NiCl2·6H2O (0.474 g, 2.00 mmol) was added dropwise to the stirred hot solution of the tetra­dentate Schiff base, LH2 (Gupta et al., 2015[Gupta, S. K., Anjana, C., Sen, N., Butcher, R. J., Jasinski, J. P. & Golen, J. A. (2015). Polyhedron, 89, 219-231.]), bis­[2-{6-benzoyl-4-tert-butyl­phenol}benzimido­yl]-1,2-ethane 1.48 g, 2.00 mmol) in ethanol under argon. The resulting wine-red solution was heated to reflux at 343–353 K. The clear solution thus obtained was filtered and allowed to cool to ambient temperature. Slow evaporation of the solvent resulted in red–brown irregular plate-shaped crystals within a few days (yield: 0.80 g, 50%; m.p. 570–573 K). Analysis calculated for C50H46N2O4Ni (%): C 75.29, H 5.81. Found: C 75.40, H 5.60.

6. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2[link]. All H atoms were positioned geometrically and allowed to ride on their parent atoms, with C—H = 0.95–0.99 Å with Uiso(H) = 1.5Ueq(C) for methyl H atoms and = 1.2Ueq(C) for other H atoms. The refined occupancy ratios for the disordered t-butyl groups are 0.707 (13):0.293 (13) for atoms C8A/C9A/C10A and C8C/C9C/C10C in mol­ecule A. The ISOR restraint and EADP constraint commands in the SHELXL2014 software were used for the disordered atoms. There are voids in the structure of 348 Å3 due to the packing of the mol­ecules but when these were checked using the SQUEEZE routine (Spek, 2015[Spek, A. L. (2015). Acta Cryst. C71, 9-18.]) an electron count per cell of only one electron resulted, and SQUEEZE was not used to correct for residual electron density within these voids.

Table 2
Experimental details

Crystal data
Chemical formula [Ni(C50H46N2O4)]
Mr 797.60
Crystal system, space group Triclinic, P[\overline{1}]
Temperature (K) 120
a, b, c (Å) 12.4401 (9), 16.8987 (11), 21.5185 (12)
α, β, γ (°) 100.843 (5), 100.029 (6), 99.890 (6)
V3) 4276.1 (5)
Z 4
Radiation type Cu Kα
μ (mm−1) 1.02
Crystal size (mm) 0.29 × 0.10 × 0.02
 
Data collection
Diffractometer Agilent SuperNova Dual Source diffractometer with an Atlas detector
Absorption correction Multi-scan
Tmin, Tmax 0.736, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 31365, 17306, 9944
Rint 0.088
(sin θ/λ)max−1) 0.630
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.068, 0.208, 1.02
No. of reflections 17306
No. of parameters 1076
No. of restraints 42
H-atom treatment H-atom parameters not refined
Δρmax, Δρmin (e Å−3) 0.57, −0.58
Computer programs: CrysAlis PRO (Agilent, 2013[Agilent (2013). CrysAlis PRO. Agilent Technologies, Yarnton, England.]), SIR92 (Altomare et al., 1993[Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993). J. Appl. Cryst. 26, 343-350.]), SHELXL2014 (Sheldrick, 2015[Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.]), SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]) and publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).

Supporting information


Computing details top

Data collection: CrysAlis PRO (Agilent, 2013); cell refinement: CrysAlis PRO (Agilent, 2013); data reduction: CrysAlis PRO (Agilent, 2013); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: publCIF (Westrip, 2010).

{6,6'-Dibenzoyl-4,4'-di-tert-butyl-2,2'-[(ethane-1,2-diyl)dinitrilobis(phenylmethanylylidene)]diphenolato-κ4O1,N,N',O1'}nickel(II) top
Crystal data top
[Ni(C50H46N2O4)]Z = 4
Mr = 797.60F(000) = 1680
Triclinic, P1Dx = 1.239 Mg m3
a = 12.4401 (9) ÅCu Kα radiation, λ = 1.54184 Å
b = 16.8987 (11) ÅCell parameters from 3725 reflections
c = 21.5185 (12) Åθ = 2.7–76.1°
α = 100.843 (5)°µ = 1.02 mm1
β = 100.029 (6)°T = 120 K
γ = 99.890 (6)°Plate, red-brown
V = 4276.1 (5) Å30.29 × 0.10 × 0.02 mm
Data collection top
Agilent SuperNova Dual Source
diffractometer with an Atlas detector
9944 reflections with I > 2σ(I)
Detector resolution: 10.6501 pixels mm-1Rint = 0.088
ω scansθmax = 76.3°, θmin = 2.7°
Absorption correction: multi-scanh = 915
Tmin = 0.736, Tmax = 1.000k = 2120
31365 measured reflectionsl = 2625
17306 independent reflections
Refinement top
Refinement on F242 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.068H-atom parameters not refined
wR(F2) = 0.208 w = 1/[σ2(Fo2) + (0.0554P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max < 0.001
17306 reflectionsΔρmax = 0.57 e Å3
1076 parametersΔρmin = 0.58 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ni10.83716 (6)0.46720 (4)0.44208 (3)0.03896 (17)
O1A0.7458 (2)0.39067 (19)0.46952 (16)0.0466 (7)
O2A0.8545 (2)0.37825 (17)0.38296 (14)0.0424 (7)
O3A0.6021 (3)0.1934 (2)0.50874 (19)0.0632 (10)
O4A0.8316 (3)0.1593 (2)0.25874 (17)0.0564 (9)
N1A0.8237 (3)0.5544 (2)0.50501 (18)0.0432 (8)
N2A0.9237 (3)0.5434 (2)0.41045 (17)0.0417 (8)
C1A0.6790 (3)0.4034 (3)0.5095 (2)0.0421 (9)
C2A0.6050 (3)0.3340 (3)0.5175 (2)0.0423 (9)
C3A0.5419 (4)0.3420 (3)0.5652 (2)0.0445 (10)
H3AA0.49780.29370.57180.053*
C4A0.5415 (4)0.4180 (3)0.6033 (2)0.0456 (10)
C5A0.6092 (4)0.4867 (3)0.5928 (2)0.0455 (10)
H5AA0.60860.53940.61750.055*
C6A0.6784 (4)0.4823 (3)0.5477 (2)0.0419 (9)
C7A0.4817 (9)0.4258 (7)0.6603 (6)0.0529 (14)0.707 (18)
C8A0.4139 (13)0.3441 (6)0.6640 (7)0.094 (4)0.707 (18)
H8AA0.46440.30970.67890.141*0.707 (18)
H8AB0.36850.31610.62100.141*0.707 (18)
H8AC0.36490.35370.69450.141*0.707 (18)
C9A0.5672 (9)0.4614 (10)0.7232 (4)0.081 (3)0.707 (18)
H9AA0.60830.51580.72210.121*0.707 (18)
H9AB0.61950.42470.72870.121*0.707 (18)
H9AC0.52910.46660.75950.121*0.707 (18)
C10A0.4000 (8)0.4831 (6)0.6509 (6)0.052 (2)0.707 (18)
H10A0.44170.53820.65190.078*0.707 (18)
H10B0.35860.48640.68580.078*0.707 (18)
H10C0.34750.46120.60910.078*0.707 (18)
C7C0.468 (2)0.4256 (15)0.6536 (13)0.0529 (14)0.293 (18)
C8C0.3582 (19)0.3631 (18)0.6310 (14)0.086 (6)0.293 (18)
H8CA0.32740.36100.58540.129*0.293 (18)
H8CB0.30540.37930.65730.129*0.293 (18)
H8CC0.37070.30860.63560.129*0.293 (18)
C9C0.525 (2)0.4092 (19)0.7167 (11)0.073 (6)0.293 (18)
H9CA0.58700.45550.73860.110*0.293 (18)
H9CB0.55310.35850.70780.110*0.293 (18)
H9CC0.47090.40290.74460.110*0.293 (18)
C10C0.434 (3)0.5088 (16)0.6654 (16)0.073 (7)0.293 (18)
H10D0.49840.55290.66900.110*0.293 (18)
H10E0.40620.51700.70560.110*0.293 (18)
H10F0.37450.50980.62910.110*0.293 (18)
C11A0.5951 (4)0.2480 (3)0.4794 (2)0.0469 (10)
C12A0.5620 (4)0.2277 (3)0.4075 (2)0.0460 (10)
C13A0.5386 (4)0.2861 (3)0.3724 (2)0.0512 (11)
H13A0.54950.34220.39400.061*
C14A0.4993 (4)0.2626 (4)0.3056 (2)0.0571 (12)
H14A0.48500.30280.28160.068*
C15A0.4808 (4)0.1798 (4)0.2741 (2)0.0590 (14)
H15A0.45040.16310.22880.071*
C16A0.5067 (4)0.1224 (3)0.3087 (2)0.0553 (12)
H16A0.49670.06640.28690.066*
C17A0.5469 (4)0.1456 (3)0.3748 (3)0.0531 (12)
H17A0.56450.10540.39820.064*
C18A0.7549 (3)0.5555 (3)0.5443 (2)0.0422 (9)
C19A0.7552 (3)0.6361 (3)0.5886 (2)0.0420 (9)
C20A0.8042 (4)0.6529 (3)0.6537 (2)0.0469 (10)
H20A0.83570.61260.67160.056*
C21A0.8072 (4)0.7292 (3)0.6931 (2)0.0509 (11)
H21A0.84000.74020.73790.061*
C22A0.7639 (4)0.7884 (3)0.6683 (2)0.0492 (11)
H22A0.76740.84030.69560.059*
C23A0.7148 (4)0.7720 (3)0.6029 (3)0.0518 (11)
H23A0.68430.81290.58530.062*
C24A0.7102 (4)0.6956 (3)0.5627 (2)0.0466 (10)
H24A0.67640.68440.51790.056*
C25A0.9115 (4)0.6259 (3)0.5109 (3)0.0675 (17)
H25A0.88680.67680.52810.081*
H25B0.97920.62300.54150.081*
C26A0.9373 (6)0.6285 (3)0.4482 (3)0.0701 (17)
H26A1.01500.65900.45380.084*
H26B0.88660.65750.42480.084*
C27A0.9632 (3)0.5327 (3)0.3577 (2)0.0399 (9)
C28A1.0236 (4)0.6066 (3)0.3388 (2)0.0416 (9)
C29A0.9624 (4)0.6537 (3)0.3071 (3)0.0524 (11)
H29A0.88330.63700.29460.063*
C30A1.0164 (5)0.7258 (3)0.2934 (3)0.0600 (13)
H30A0.97430.75740.27070.072*
C31A1.1318 (5)0.7516 (3)0.3128 (3)0.0593 (13)
H31A1.16880.80150.30490.071*
C32A1.1917 (4)0.7037 (3)0.3438 (3)0.0546 (12)
H32A1.27070.72030.35630.066*
C33A1.1381 (4)0.6312 (3)0.3570 (2)0.0505 (11)
H33A1.18050.59870.37850.061*
C34A0.9509 (3)0.4523 (3)0.3165 (2)0.0388 (9)
C35A0.9859 (3)0.4474 (2)0.25703 (19)0.0359 (8)
H35A1.01670.49690.24590.043*
C36A0.9767 (3)0.3726 (3)0.21426 (19)0.0365 (8)
C37A0.9354 (3)0.3015 (2)0.23339 (19)0.0356 (8)
H37A0.93050.24980.20530.043*
C38A0.9006 (3)0.3020 (2)0.2917 (2)0.0367 (8)
C39A0.9014 (3)0.3791 (3)0.3333 (2)0.0385 (9)
C40A1.0098 (3)0.3714 (3)0.1484 (2)0.0396 (9)
C41A0.9664 (4)0.4383 (3)0.1188 (2)0.0458 (10)
H41A0.88540.42990.11490.069*
H41B0.98370.43540.07580.069*
H41C1.00240.49260.14670.069*
C42A1.1390 (4)0.3888 (3)0.1596 (2)0.0481 (10)
H42A1.16160.39390.11880.072*
H42B1.16640.34320.17470.072*
H42C1.17070.44020.19220.072*
C43A0.9608 (4)0.2885 (3)0.1010 (2)0.0491 (11)
H43A0.87910.27780.09370.074*
H43B0.98810.24480.11910.074*
H43C0.98370.28980.05980.074*
C44A0.8682 (3)0.2185 (3)0.3046 (2)0.0411 (9)
C45A0.8956 (4)0.1989 (3)0.3706 (2)0.0420 (9)
C46A0.9714 (5)0.1478 (3)0.3775 (3)0.0591 (13)
H46A1.00730.13170.34310.071*
C47A0.9950 (5)0.1202 (4)0.4337 (3)0.0690 (15)
H47A1.04820.08640.43820.083*
C48A0.9411 (5)0.1418 (4)0.4834 (3)0.0642 (14)
H48A0.95700.12250.52200.077*
C49A0.8639 (4)0.1916 (3)0.4770 (2)0.0532 (12)
H49A0.82630.20580.51100.064*
C50A0.8415 (4)0.2206 (3)0.4208 (2)0.0474 (10)
H50A0.78930.25530.41670.057*
Ni20.64422 (5)0.02378 (4)0.03150 (3)0.03342 (16)
O1B0.6904 (2)0.06962 (16)0.00047 (13)0.0356 (6)
O2B0.6654 (2)0.04983 (17)0.04492 (14)0.0374 (6)
O3B0.6786 (3)0.2282 (2)0.12420 (16)0.0516 (8)
O4B0.6574 (2)0.00410 (18)0.17764 (15)0.0442 (7)
N1B0.6272 (3)0.00554 (19)0.10936 (16)0.0337 (7)
N2B0.6027 (3)0.1218 (2)0.06147 (16)0.0351 (7)
C1B0.7008 (3)0.1311 (2)0.02600 (19)0.0333 (8)
C2B0.7367 (3)0.1976 (2)0.0102 (2)0.0364 (8)
C3B0.7525 (3)0.2653 (2)0.0139 (2)0.0377 (9)
H3BA0.774 (4)0.310 (3)0.011 (2)0.045*
C4B0.7326 (3)0.2740 (3)0.0759 (2)0.0403 (9)
C5B0.6954 (3)0.2098 (2)0.1100 (2)0.0359 (8)
H5BA0.68020.21410.15110.043*
C6B0.6784 (3)0.1384 (2)0.08773 (19)0.0334 (8)
C7B0.7527 (4)0.3498 (3)0.1001 (2)0.0444 (10)
C8B0.8765 (4)0.3543 (3)0.1057 (3)0.0593 (13)
H8BA0.92330.30580.13720.089*
H8BB0.89600.35580.06340.089*
H8BC0.88890.40430.12020.089*
C9B0.6797 (4)0.4277 (3)0.0526 (3)0.0533 (12)
H9BA0.60080.42580.04970.080*
H9BB0.69440.47660.06810.080*
H9BC0.69750.43050.00970.080*
C10B0.7235 (4)0.3487 (3)0.1664 (2)0.0509 (11)
H10G0.76780.29890.19760.076*
H10H0.74010.39760.18120.076*
H10I0.64390.34890.16300.076*
C11B0.7523 (3)0.1913 (2)0.0778 (2)0.0366 (8)
C12B0.8582 (3)0.1429 (2)0.0849 (2)0.0375 (9)
C13B0.8664 (3)0.1287 (3)0.1462 (2)0.0400 (9)
H13B0.80270.14640.18090.048*
C14B0.9673 (4)0.0889 (3)0.1567 (2)0.0490 (11)
H14B0.97300.08040.19850.059*
C15B1.0597 (4)0.0618 (3)0.1052 (3)0.0497 (11)
H15B1.12880.03470.11200.060*
C16B1.0513 (4)0.0741 (3)0.0436 (2)0.0466 (10)
H16B1.11420.05520.00850.056*
C17B0.9508 (3)0.1140 (3)0.0341 (2)0.0415 (9)
H17B0.94510.12190.00790.050*
C18B0.6429 (3)0.0722 (2)0.12768 (19)0.0343 (8)
C19B0.6281 (3)0.0819 (2)0.1939 (2)0.0362 (8)
C20B0.5364 (4)0.1373 (3)0.2006 (2)0.0439 (9)
H20B0.48430.17020.16320.053*
C21B0.5210 (4)0.1447 (3)0.2614 (3)0.0545 (12)
H21B0.45840.18250.26580.065*
C22B0.5973 (5)0.0966 (4)0.3165 (3)0.0628 (14)
H22B0.58620.10120.35830.075*
C23B0.6888 (5)0.0423 (3)0.3101 (2)0.0563 (12)
H23B0.74120.00990.34750.068*
C24B0.7041 (4)0.0350 (3)0.2489 (2)0.0447 (10)
H24B0.76730.00240.24460.054*
C25B0.5951 (3)0.0607 (2)0.1536 (2)0.0371 (8)
H25C0.66220.09530.18490.045*
H25D0.54280.03640.17810.045*
C26B0.5404 (3)0.1118 (2)0.11314 (19)0.0351 (8)
H26C0.46150.08420.09380.042*
H26D0.54180.16640.14030.042*
C27B0.6237 (3)0.1901 (2)0.04261 (18)0.0319 (8)
C28B0.6056 (3)0.2685 (2)0.08168 (19)0.0354 (8)
C29B0.6700 (3)0.2986 (3)0.1440 (2)0.0407 (9)
H29B0.72210.26890.16090.049*
C30B0.6590 (4)0.3719 (3)0.1818 (2)0.0498 (11)
H30B0.70320.39240.22440.060*
C31B0.5829 (4)0.4148 (3)0.1568 (3)0.0543 (12)
H31B0.57600.46550.18190.065*
C32B0.5168 (4)0.3838 (3)0.0952 (2)0.0477 (10)
H32B0.46300.41270.07890.057*
C33B0.5282 (3)0.3113 (2)0.0572 (2)0.0386 (9)
H33B0.48340.29080.01470.046*
C34B0.6691 (3)0.1957 (2)0.01500 (19)0.0345 (8)
C35B0.6944 (3)0.2714 (2)0.03242 (19)0.0355 (8)
H35B0.68650.31920.00390.043*
C36B0.7305 (3)0.2812 (2)0.0891 (2)0.0357 (8)
C37B0.7471 (3)0.2095 (2)0.12759 (19)0.0347 (8)
H37B0.77590.21400.16510.042*
C38B0.7238 (3)0.1331 (2)0.11392 (19)0.0342 (8)
C39B0.6836 (3)0.1229 (2)0.05652 (18)0.0326 (8)
C40B0.7464 (3)0.3653 (3)0.1065 (2)0.0394 (9)
C41B0.6334 (4)0.3925 (3)0.1139 (2)0.0476 (10)
H41D0.57770.35150.14780.071*
H41E0.64200.44610.12580.071*
H41F0.60870.39710.07280.071*
C42B0.8322 (4)0.4295 (3)0.0524 (2)0.0444 (10)
H42D0.90590.41570.05020.067*
H42E0.81000.42920.01090.067*
H42F0.83520.48430.06170.067*
C43B0.7848 (4)0.3627 (3)0.1705 (2)0.0458 (10)
H43D0.85670.34580.16690.069*
H43E0.79290.41750.18020.069*
H43F0.72930.32300.20530.069*
C44B0.7284 (3)0.0590 (3)0.16311 (19)0.0360 (8)
C45B0.8236 (3)0.0663 (2)0.1987 (2)0.0365 (8)
C46B0.9307 (3)0.1096 (3)0.1682 (2)0.0429 (9)
H46B0.94550.14010.12460.052*
C47B1.0168 (4)0.1078 (3)0.2021 (3)0.0505 (11)
H47B1.09060.13660.18120.061*
C48B0.9955 (4)0.0648 (3)0.2654 (3)0.0528 (12)
H48B1.05430.06380.28820.063*
C49B0.8890 (4)0.0233 (3)0.2955 (2)0.0510 (11)
H49B0.87400.00520.33960.061*
C50B0.8035 (4)0.0223 (3)0.2626 (2)0.0426 (9)
H50B0.73060.00840.28350.051*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0460 (4)0.0365 (4)0.0316 (4)0.0105 (3)0.0121 (3)0.0045 (3)
O1A0.0506 (16)0.0429 (17)0.0426 (17)0.0084 (13)0.0200 (14)0.0075 (13)
O2A0.0573 (16)0.0348 (15)0.0354 (15)0.0080 (12)0.0215 (13)0.0007 (12)
O3A0.094 (3)0.0438 (19)0.050 (2)0.0103 (18)0.0256 (19)0.0005 (16)
O4A0.075 (2)0.0388 (17)0.0435 (19)0.0038 (15)0.0143 (16)0.0057 (14)
N1A0.0395 (17)0.044 (2)0.0379 (19)0.0076 (15)0.0075 (15)0.0085 (15)
N2A0.058 (2)0.0315 (17)0.0313 (17)0.0113 (15)0.0106 (15)0.0071 (14)
C1A0.044 (2)0.047 (2)0.032 (2)0.0133 (18)0.0117 (17)0.0054 (17)
C2A0.047 (2)0.043 (2)0.036 (2)0.0107 (18)0.0155 (18)0.0033 (17)
C3A0.050 (2)0.047 (2)0.036 (2)0.0124 (19)0.0150 (18)0.0030 (18)
C4A0.055 (2)0.049 (2)0.033 (2)0.014 (2)0.0186 (19)0.0011 (18)
C5A0.058 (2)0.047 (2)0.033 (2)0.019 (2)0.0162 (19)0.0035 (18)
C6A0.050 (2)0.045 (2)0.029 (2)0.0159 (18)0.0088 (17)0.0024 (17)
C7A0.068 (4)0.066 (3)0.037 (3)0.030 (3)0.027 (3)0.011 (2)
C8A0.154 (10)0.070 (5)0.089 (8)0.037 (5)0.091 (8)0.022 (4)
C9A0.077 (5)0.151 (10)0.033 (3)0.058 (6)0.026 (3)0.018 (4)
C10A0.044 (4)0.073 (5)0.044 (5)0.019 (4)0.019 (3)0.009 (4)
C7C0.068 (4)0.066 (3)0.037 (3)0.030 (3)0.027 (3)0.011 (2)
C8C0.075 (8)0.107 (11)0.072 (13)0.016 (8)0.042 (7)0.013 (9)
C9C0.077 (11)0.091 (15)0.059 (8)0.018 (10)0.022 (7)0.031 (9)
C10C0.100 (18)0.084 (9)0.056 (15)0.042 (10)0.049 (12)0.015 (8)
C11A0.054 (2)0.045 (2)0.040 (2)0.0075 (19)0.0168 (19)0.0015 (19)
C12A0.046 (2)0.045 (2)0.040 (2)0.0016 (18)0.0175 (18)0.0082 (19)
C13A0.058 (3)0.053 (3)0.036 (2)0.004 (2)0.022 (2)0.007 (2)
C14A0.060 (3)0.068 (3)0.039 (3)0.006 (2)0.016 (2)0.002 (2)
C15A0.050 (2)0.075 (4)0.037 (2)0.000 (2)0.016 (2)0.020 (2)
C16A0.061 (3)0.054 (3)0.043 (3)0.012 (2)0.018 (2)0.013 (2)
C17A0.055 (3)0.049 (3)0.050 (3)0.011 (2)0.018 (2)0.008 (2)
C18A0.043 (2)0.043 (2)0.035 (2)0.0109 (17)0.0082 (17)0.0074 (17)
C19A0.0390 (19)0.042 (2)0.038 (2)0.0099 (17)0.0091 (17)0.0088 (18)
C20A0.052 (2)0.046 (2)0.038 (2)0.0182 (19)0.0050 (19)0.0055 (19)
C21A0.054 (2)0.051 (3)0.039 (2)0.014 (2)0.0106 (19)0.015 (2)
C22A0.046 (2)0.044 (2)0.052 (3)0.0084 (19)0.020 (2)0.008 (2)
C23A0.055 (2)0.047 (3)0.056 (3)0.018 (2)0.023 (2)0.002 (2)
C24A0.049 (2)0.047 (2)0.043 (2)0.0117 (19)0.0143 (19)0.0030 (19)
C25A0.063 (3)0.059 (3)0.064 (4)0.002 (2)0.030 (3)0.028 (3)
C26A0.116 (5)0.034 (2)0.056 (3)0.004 (3)0.041 (3)0.012 (2)
C27A0.045 (2)0.034 (2)0.037 (2)0.0087 (16)0.0091 (17)0.0017 (16)
C28A0.054 (2)0.035 (2)0.033 (2)0.0095 (17)0.0145 (18)0.0045 (16)
C29A0.055 (3)0.046 (3)0.055 (3)0.010 (2)0.013 (2)0.007 (2)
C30A0.077 (3)0.048 (3)0.057 (3)0.016 (2)0.013 (3)0.015 (2)
C31A0.088 (4)0.040 (2)0.049 (3)0.007 (2)0.028 (3)0.001 (2)
C32A0.060 (3)0.050 (3)0.049 (3)0.000 (2)0.015 (2)0.005 (2)
C33A0.060 (3)0.047 (3)0.044 (3)0.014 (2)0.013 (2)0.005 (2)
C34A0.044 (2)0.034 (2)0.035 (2)0.0078 (16)0.0111 (17)0.0006 (16)
C35A0.045 (2)0.0342 (19)0.0277 (19)0.0067 (16)0.0113 (16)0.0035 (15)
C36A0.0402 (19)0.039 (2)0.0282 (19)0.0109 (16)0.0079 (15)0.0020 (15)
C37A0.0366 (18)0.036 (2)0.0304 (19)0.0088 (15)0.0082 (15)0.0040 (15)
C38A0.0377 (18)0.035 (2)0.034 (2)0.0052 (15)0.0107 (16)0.0012 (16)
C39A0.0394 (19)0.040 (2)0.032 (2)0.0076 (16)0.0110 (16)0.0022 (16)
C40A0.047 (2)0.037 (2)0.034 (2)0.0121 (17)0.0136 (17)0.0002 (16)
C41A0.052 (2)0.052 (3)0.033 (2)0.014 (2)0.0121 (18)0.0046 (18)
C42A0.050 (2)0.048 (3)0.049 (3)0.0124 (19)0.019 (2)0.008 (2)
C43A0.066 (3)0.041 (2)0.039 (2)0.007 (2)0.026 (2)0.0019 (19)
C44A0.042 (2)0.034 (2)0.045 (2)0.0057 (16)0.0181 (18)0.0023 (17)
C45A0.049 (2)0.034 (2)0.039 (2)0.0069 (17)0.0113 (18)0.0010 (17)
C46A0.072 (3)0.055 (3)0.061 (3)0.028 (2)0.034 (3)0.010 (2)
C47A0.084 (4)0.074 (4)0.065 (4)0.043 (3)0.024 (3)0.026 (3)
C48A0.085 (4)0.062 (3)0.053 (3)0.025 (3)0.017 (3)0.021 (3)
C49A0.067 (3)0.051 (3)0.040 (2)0.008 (2)0.022 (2)0.000 (2)
C50A0.046 (2)0.042 (2)0.051 (3)0.0063 (18)0.018 (2)0.002 (2)
Ni20.0397 (3)0.0303 (3)0.0299 (3)0.0080 (3)0.0148 (3)0.0014 (3)
O1B0.0424 (14)0.0338 (14)0.0321 (14)0.0079 (11)0.0162 (11)0.0033 (11)
O2B0.0467 (14)0.0326 (14)0.0343 (14)0.0107 (11)0.0181 (12)0.0002 (11)
O3B0.0465 (16)0.062 (2)0.0368 (17)0.0005 (14)0.0119 (13)0.0035 (15)
O4B0.0461 (15)0.0409 (16)0.0397 (16)0.0010 (13)0.0193 (13)0.0073 (13)
N1B0.0364 (15)0.0312 (16)0.0333 (17)0.0083 (12)0.0144 (13)0.0008 (13)
N2B0.0369 (15)0.0399 (18)0.0277 (16)0.0059 (13)0.0152 (13)0.0004 (13)
C1B0.0325 (17)0.0325 (19)0.0313 (19)0.0026 (14)0.0115 (14)0.0024 (15)
C2B0.0339 (17)0.037 (2)0.037 (2)0.0076 (15)0.0117 (15)0.0003 (16)
C3B0.0395 (19)0.034 (2)0.038 (2)0.0119 (16)0.0135 (16)0.0025 (16)
C4B0.044 (2)0.039 (2)0.039 (2)0.0086 (17)0.0157 (17)0.0028 (17)
C5B0.0372 (18)0.0323 (19)0.038 (2)0.0088 (15)0.0125 (16)0.0023 (16)
C6B0.0348 (17)0.0325 (19)0.0295 (19)0.0059 (14)0.0093 (15)0.0022 (15)
C7B0.050 (2)0.036 (2)0.046 (2)0.0118 (18)0.0145 (19)0.0019 (18)
C8B0.059 (3)0.062 (3)0.065 (3)0.031 (2)0.014 (2)0.017 (3)
C9B0.075 (3)0.034 (2)0.054 (3)0.013 (2)0.022 (2)0.006 (2)
C10B0.067 (3)0.046 (2)0.045 (3)0.020 (2)0.016 (2)0.010 (2)
C11B0.0396 (19)0.0297 (18)0.041 (2)0.0092 (15)0.0178 (17)0.0017 (16)
C12B0.047 (2)0.0300 (19)0.035 (2)0.0091 (16)0.0163 (17)0.0038 (15)
C13B0.045 (2)0.037 (2)0.037 (2)0.0082 (17)0.0158 (17)0.0001 (16)
C14B0.062 (3)0.042 (2)0.048 (3)0.010 (2)0.027 (2)0.008 (2)
C15B0.043 (2)0.044 (2)0.059 (3)0.0067 (18)0.021 (2)0.002 (2)
C16B0.044 (2)0.039 (2)0.048 (3)0.0024 (17)0.0115 (19)0.0086 (19)
C17B0.044 (2)0.037 (2)0.041 (2)0.0101 (17)0.0156 (18)0.0053 (17)
C18B0.0323 (17)0.0324 (19)0.033 (2)0.0016 (14)0.0103 (15)0.0023 (15)
C19B0.0426 (19)0.0339 (19)0.033 (2)0.0113 (16)0.0130 (16)0.0011 (15)
C20B0.046 (2)0.044 (2)0.044 (2)0.0105 (18)0.0174 (19)0.0088 (19)
C21B0.060 (3)0.060 (3)0.053 (3)0.014 (2)0.027 (2)0.021 (2)
C22B0.084 (4)0.070 (4)0.042 (3)0.017 (3)0.029 (3)0.015 (2)
C23B0.084 (3)0.054 (3)0.030 (2)0.019 (3)0.010 (2)0.004 (2)
C24B0.053 (2)0.040 (2)0.040 (2)0.0091 (18)0.0135 (19)0.0025 (18)
C25B0.043 (2)0.0329 (19)0.036 (2)0.0071 (16)0.0191 (17)0.0011 (16)
C26B0.0425 (19)0.0329 (19)0.0301 (19)0.0064 (15)0.0196 (16)0.0018 (15)
C27B0.0313 (16)0.0327 (19)0.0289 (18)0.0059 (14)0.0106 (14)0.0033 (14)
C28B0.0408 (19)0.0312 (19)0.034 (2)0.0062 (15)0.0177 (16)0.0002 (15)
C29B0.041 (2)0.044 (2)0.032 (2)0.0075 (17)0.0106 (16)0.0034 (17)
C30B0.057 (3)0.045 (2)0.039 (2)0.009 (2)0.016 (2)0.0119 (19)
C31B0.067 (3)0.040 (2)0.056 (3)0.015 (2)0.028 (2)0.008 (2)
C32B0.054 (2)0.038 (2)0.056 (3)0.0164 (19)0.023 (2)0.005 (2)
C33B0.042 (2)0.037 (2)0.037 (2)0.0085 (16)0.0155 (17)0.0027 (16)
C34B0.0370 (18)0.0347 (19)0.0299 (19)0.0042 (15)0.0148 (15)0.0015 (15)
C35B0.0423 (19)0.0319 (19)0.0317 (19)0.0093 (15)0.0149 (16)0.0023 (15)
C36B0.0376 (18)0.034 (2)0.034 (2)0.0079 (15)0.0124 (16)0.0010 (16)
C37B0.0377 (18)0.036 (2)0.0294 (19)0.0055 (15)0.0144 (15)0.0008 (15)
C38B0.0374 (18)0.0351 (19)0.0278 (18)0.0084 (15)0.0123 (15)0.0040 (15)
C39B0.0354 (17)0.0333 (19)0.0282 (18)0.0083 (14)0.0099 (14)0.0010 (15)
C40B0.046 (2)0.036 (2)0.037 (2)0.0079 (17)0.0171 (17)0.0031 (16)
C41B0.059 (3)0.042 (2)0.048 (3)0.017 (2)0.019 (2)0.0108 (19)
C42B0.055 (2)0.032 (2)0.041 (2)0.0009 (17)0.0145 (19)0.0001 (17)
C43B0.058 (2)0.041 (2)0.040 (2)0.0091 (19)0.0183 (19)0.0069 (18)
C44B0.0394 (19)0.040 (2)0.0267 (18)0.0084 (16)0.0098 (15)0.0002 (16)
C45B0.046 (2)0.0300 (19)0.035 (2)0.0081 (16)0.0179 (17)0.0042 (15)
C46B0.042 (2)0.039 (2)0.046 (2)0.0070 (17)0.0151 (18)0.0011 (18)
C47B0.041 (2)0.040 (2)0.074 (3)0.0092 (18)0.022 (2)0.011 (2)
C48B0.058 (3)0.049 (3)0.068 (3)0.023 (2)0.040 (3)0.016 (2)
C49B0.068 (3)0.047 (3)0.045 (3)0.019 (2)0.030 (2)0.005 (2)
C50B0.050 (2)0.037 (2)0.041 (2)0.0102 (17)0.0176 (18)0.0006 (17)
Geometric parameters (Å, º) top
Ni1—O1A1.824 (3)C47A—H47A0.9500
Ni1—N2A1.842 (4)C48A—C49A1.387 (7)
Ni1—O2A1.847 (3)C48A—H48A0.9500
Ni1—N1A1.856 (3)C49A—C50A1.391 (8)
O1A—C1A1.312 (5)C49A—H49A0.9500
O2A—C39A1.305 (5)C50A—H50A0.9500
O3A—C11A1.218 (7)Ni2—O1B1.826 (3)
O4A—C44A1.223 (5)Ni2—O2B1.830 (3)
N1A—C18A1.304 (6)Ni2—N2B1.853 (3)
N1A—C25A1.453 (6)Ni2—N1B1.870 (3)
N2A—C27A1.308 (6)O1B—C1B1.290 (5)
N2A—C26A1.478 (5)O2B—C39B1.295 (5)
C1A—C2A1.419 (6)O3B—C11B1.215 (5)
C1A—C6A1.429 (6)O4B—C44B1.212 (5)
C2A—C3A1.396 (6)N1B—C18B1.296 (6)
C2A—C11A1.501 (6)N1B—C25B1.483 (4)
C3A—C4A1.390 (6)N2B—C27B1.295 (5)
C3A—H3AA0.9500N2B—C26B1.481 (4)
C4A—C5A1.390 (7)C1B—C2B1.426 (5)
C4A—C7C1.53 (3)C1B—C6B1.427 (5)
C4A—C7A1.539 (14)C2B—C3B1.371 (6)
C5A—C6A1.406 (6)C2B—C11B1.521 (6)
C5A—H5AA0.9500C3B—C4B1.429 (6)
C6A—C18A1.446 (6)C3B—H3BA0.95 (5)
C7A—C8A1.512 (12)C4B—C5B1.386 (5)
C7A—C9A1.516 (11)C4B—C7B1.513 (6)
C7A—C10A1.532 (10)C5B—C6B1.415 (6)
C8A—H8AA0.9800C5B—H5BA0.9500
C8A—H8AB0.9800C6B—C18B1.458 (5)
C8A—H8AC0.9800C7B—C10B1.531 (6)
C9A—H9AA0.9800C7B—C9B1.537 (6)
C9A—H9AB0.9800C7B—C8B1.540 (6)
C9A—H9AC0.9800C8B—H8BA0.9800
C10A—H10A0.9800C8B—H8BB0.9800
C10A—H10B0.9800C8B—H8BC0.9800
C10A—H10C0.9800C9B—H9BA0.9800
C7C—C8C1.516 (18)C9B—H9BB0.9800
C7C—C9C1.516 (18)C9B—H9BC0.9800
C7C—C10C1.527 (17)C10B—H10G0.9800
C8C—H8CA0.9800C10B—H10H0.9800
C8C—H8CB0.9800C10B—H10I0.9800
C8C—H8CC0.9800C11B—C12B1.475 (5)
C9C—H9CA0.9800C12B—C17B1.389 (6)
C9C—H9CB0.9800C12B—C13B1.403 (6)
C9C—H9CC0.9800C13B—C14B1.394 (6)
C10C—H10D0.9800C13B—H13B0.9500
C10C—H10E0.9800C14B—C15B1.394 (7)
C10C—H10F0.9800C14B—H14B0.9500
C11A—C12A1.487 (7)C15B—C16B1.399 (7)
C12A—C13A1.391 (8)C15B—H15B0.9500
C12A—C17A1.398 (6)C16B—C17B1.382 (6)
C13A—C14A1.391 (7)C16B—H16B0.9500
C13A—H13A0.9500C17B—H17B0.9500
C14A—C15A1.397 (7)C18B—C19B1.503 (6)
C14A—H14A0.9500C19B—C24B1.387 (6)
C15A—C16A1.376 (9)C19B—C20B1.393 (6)
C15A—H15A0.9500C20B—C21B1.381 (7)
C16A—C17A1.379 (7)C20B—H20B0.9500
C16A—H16A0.9500C21B—C22B1.394 (8)
C17A—H17A0.9500C21B—H21B0.9500
C18A—C19A1.508 (5)C22B—C23B1.378 (8)
C19A—C20A1.381 (6)C22B—H22B0.9500
C19A—C24A1.390 (7)C23B—C24B1.388 (7)
C20A—C21A1.395 (6)C23B—H23B0.9500
C20A—H20A0.9500C24B—H24B0.9500
C21A—C22A1.362 (8)C25B—C26B1.499 (6)
C21A—H21A0.9500C25B—H25C0.9900
C22A—C23A1.389 (7)C25B—H25D0.9900
C22A—H22A0.9500C26B—H26C0.9900
C23A—C24A1.399 (6)C26B—H26D0.9900
C23A—H23A0.9500C27B—C34B1.461 (5)
C24A—H24A0.9500C27B—C28B1.503 (5)
C25A—C26A1.446 (8)C28B—C29B1.388 (6)
C25A—H25A0.9900C28B—C33B1.391 (6)
C25A—H25B0.9900C29B—C30B1.391 (6)
C26A—H26A0.9900C29B—H29B0.9500
C26A—H26B0.9900C30B—C31B1.384 (8)
C27A—C34A1.443 (5)C30B—H30B0.9500
C27A—C28A1.504 (6)C31B—C32B1.385 (7)
C28A—C33A1.377 (7)C31B—H31B0.9500
C28A—C29A1.383 (7)C32B—C33B1.384 (6)
C29A—C30A1.396 (7)C32B—H32B0.9500
C29A—H29A0.9500C33B—H33B0.9500
C30A—C31A1.390 (8)C34B—C35B1.398 (6)
C30A—H30A0.9500C34B—C39B1.437 (5)
C31A—C32A1.375 (8)C35B—C36B1.398 (6)
C31A—H31A0.9500C35B—H35B0.9500
C32A—C33A1.394 (7)C36B—C37B1.401 (5)
C32A—H32A0.9500C36B—C40B1.528 (6)
C33A—H33A0.9500C37B—C38B1.371 (6)
C34A—C35A1.415 (6)C37B—H37B0.9500
C34A—C39A1.422 (6)C38B—C39B1.439 (5)
C35A—C36A1.391 (5)C38B—C44B1.497 (5)
C35A—H35A0.9500C40B—C43B1.529 (6)
C36A—C37A1.387 (6)C40B—C42B1.537 (6)
C36A—C40A1.541 (6)C40B—C41B1.544 (6)
C37A—C38A1.396 (6)C41B—H41D0.9800
C37A—H37A0.9500C41B—H41E0.9800
C38A—C39A1.433 (5)C41B—H41F0.9800
C38A—C44A1.489 (6)C42B—H42D0.9800
C40A—C43A1.525 (6)C42B—H42E0.9800
C40A—C41A1.529 (6)C42B—H42F0.9800
C40A—C42A1.550 (6)C43B—H43D0.9800
C41A—H41A0.9800C43B—H43E0.9800
C41A—H41B0.9800C43B—H43F0.9800
C41A—H41C0.9800C44B—C45B1.519 (5)
C42A—H42A0.9800C45B—C46B1.386 (6)
C42A—H42B0.9800C45B—C50B1.392 (6)
C42A—H42C0.9800C46B—C47B1.398 (6)
C43A—H43A0.9800C46B—H46B0.9500
C43A—H43B0.9800C47B—C48B1.376 (7)
C43A—H43C0.9800C47B—H47B0.9500
C44A—C45A1.514 (7)C48B—C49B1.370 (7)
C45A—C46A1.391 (7)C48B—H48B0.9500
C45A—C50A1.395 (6)C49B—C50B1.376 (6)
C46A—C47A1.379 (8)C49B—H49B0.9500
C46A—H46A0.9500C50B—H50B0.9500
C47A—C48A1.385 (8)
O1A—Ni1—N2A176.99 (17)C45A—C46A—H46A119.6
O1A—Ni1—O2A85.12 (13)C46A—C47A—C48A119.9 (5)
N2A—Ni1—O2A93.85 (14)C46A—C47A—H47A120.0
O1A—Ni1—N1A93.64 (15)C48A—C47A—H47A120.0
N2A—Ni1—N1A87.52 (16)C47A—C48A—C49A120.1 (5)
O2A—Ni1—N1A176.93 (17)C47A—C48A—H48A119.9
C1A—O1A—Ni1128.0 (3)C49A—C48A—H48A119.9
C39A—O2A—Ni1128.0 (3)C48A—C49A—C50A120.0 (4)
C18A—N1A—C25A120.7 (4)C48A—C49A—H49A120.0
C18A—N1A—Ni1128.9 (3)C50A—C49A—H49A120.0
C25A—N1A—Ni1110.2 (3)C49A—C50A—C45A120.0 (5)
C27A—N2A—C26A118.4 (4)C49A—C50A—H50A120.0
C27A—N2A—Ni1129.0 (3)C45A—C50A—H50A120.0
C26A—N2A—Ni1112.3 (3)O1B—Ni2—O2B83.46 (12)
O1A—C1A—C2A118.0 (4)O1B—Ni2—N2B176.70 (13)
O1A—C1A—C6A124.5 (4)O2B—Ni2—N2B93.76 (14)
C2A—C1A—C6A117.5 (4)O1B—Ni2—N1B94.38 (13)
C3A—C2A—C1A120.8 (4)O2B—Ni2—N1B177.56 (13)
C3A—C2A—C11A116.1 (4)N2B—Ni2—N1B88.37 (14)
C1A—C2A—C11A123.0 (4)C1B—O1B—Ni2128.1 (2)
C4A—C3A—C2A122.2 (4)C39B—O2B—Ni2126.8 (2)
C4A—C3A—H3AA118.9C18B—N1B—C25B120.1 (3)
C2A—C3A—H3AA118.9C18B—N1B—Ni2128.3 (3)
C3A—C4A—C5A116.8 (4)C25B—N1B—Ni2111.5 (3)
C3A—C4A—C7C121.3 (10)C27B—N2B—C26B123.1 (3)
C5A—C4A—C7C121.9 (10)C27B—N2B—Ni2127.6 (2)
C3A—C4A—C7A122.0 (6)C26B—N2B—Ni2109.3 (3)
C5A—C4A—C7A120.7 (5)O1B—C1B—C2B116.7 (3)
C4A—C5A—C6A123.6 (4)O1B—C1B—C6B125.6 (3)
C4A—C5A—H5AA118.2C2B—C1B—C6B117.7 (4)
C6A—C5A—H5AA118.2C3B—C2B—C1B121.6 (4)
C5A—C6A—C1A118.8 (4)C3B—C2B—C11B121.6 (3)
C5A—C6A—C18A120.2 (4)C1B—C2B—C11B116.8 (4)
C1A—C6A—C18A120.7 (4)C2B—C3B—C4B122.3 (4)
C8A—C7A—C9A109.2 (10)C2B—C3B—H3BA121 (3)
C8A—C7A—C10A107.0 (9)C4B—C3B—H3BA116 (3)
C9A—C7A—C10A109.9 (8)C5B—C4B—C3B115.6 (4)
C8A—C7A—C4A112.5 (8)C5B—C4B—C7B124.6 (4)
C9A—C7A—C4A109.5 (8)C3B—C4B—C7B119.8 (4)
C10A—C7A—C4A108.6 (8)C4B—C5B—C6B124.6 (4)
C7A—C8A—H8AA109.5C4B—C5B—H5BA117.7
C7A—C8A—H8AB109.5C6B—C5B—H5BA117.7
H8AA—C8A—H8AB109.5C5B—C6B—C1B118.4 (3)
C7A—C8A—H8AC109.5C5B—C6B—C18B121.1 (4)
H8AA—C8A—H8AC109.5C1B—C6B—C18B120.5 (4)
H8AB—C8A—H8AC109.5C4B—C7B—C10B111.8 (3)
C7A—C9A—H9AA109.5C4B—C7B—C9B110.0 (4)
C7A—C9A—H9AB109.5C10B—C7B—C9B107.7 (4)
H9AA—C9A—H9AB109.5C4B—C7B—C8B109.6 (4)
C7A—C9A—H9AC109.5C10B—C7B—C8B108.6 (4)
H9AA—C9A—H9AC109.5C9B—C7B—C8B109.1 (4)
H9AB—C9A—H9AC109.5C7B—C8B—H8BA109.5
C7A—C10A—H10A109.5C7B—C8B—H8BB109.5
C7A—C10A—H10B109.5H8BA—C8B—H8BB109.5
H10A—C10A—H10B109.5C7B—C8B—H8BC109.5
C7A—C10A—H10C109.5H8BA—C8B—H8BC109.5
H10A—C10A—H10C109.5H8BB—C8B—H8BC109.5
H10B—C10A—H10C109.5C7B—C9B—H9BA109.5
C8C—C7C—C9C106.2 (19)C7B—C9B—H9BB109.5
C8C—C7C—C10C104.2 (19)H9BA—C9B—H9BB109.5
C9C—C7C—C10C111 (2)C7B—C9B—H9BC109.5
C8C—C7C—C4A111.7 (18)H9BA—C9B—H9BC109.5
C9C—C7C—C4A111.1 (18)H9BB—C9B—H9BC109.5
C10C—C7C—C4A113 (2)C7B—C10B—H10G109.5
C7C—C8C—H8CA109.5C7B—C10B—H10H109.5
C7C—C8C—H8CB109.5H10G—C10B—H10H109.5
H8CA—C8C—H8CB109.5C7B—C10B—H10I109.5
C7C—C8C—H8CC109.5H10G—C10B—H10I109.5
H8CA—C8C—H8CC109.5H10H—C10B—H10I109.5
H8CB—C8C—H8CC109.5O3B—C11B—C12B122.2 (4)
C7C—C9C—H9CA109.5O3B—C11B—C2B119.0 (4)
C7C—C9C—H9CB109.5C12B—C11B—C2B118.8 (4)
H9CA—C9C—H9CB109.5C17B—C12B—C13B119.1 (4)
C7C—C9C—H9CC109.5C17B—C12B—C11B122.6 (4)
H9CA—C9C—H9CC109.5C13B—C12B—C11B118.3 (4)
H9CB—C9C—H9CC109.5C14B—C13B—C12B120.6 (4)
C7C—C10C—H10D109.5C14B—C13B—H13B119.7
C7C—C10C—H10E109.5C12B—C13B—H13B119.7
H10D—C10C—H10E109.5C15B—C14B—C13B119.3 (5)
C7C—C10C—H10F109.5C15B—C14B—H14B120.4
H10D—C10C—H10F109.5C13B—C14B—H14B120.4
H10E—C10C—H10F109.5C14B—C15B—C16B120.4 (4)
O3A—C11A—C12A120.3 (4)C14B—C15B—H15B119.8
O3A—C11A—C2A118.5 (4)C16B—C15B—H15B119.8
C12A—C11A—C2A120.7 (4)C17B—C16B—C15B119.6 (4)
C13A—C12A—C17A119.1 (5)C17B—C16B—H16B120.2
C13A—C12A—C11A122.5 (4)C15B—C16B—H16B120.2
C17A—C12A—C11A118.3 (5)C16B—C17B—C12B121.1 (4)
C14A—C13A—C12A120.3 (5)C16B—C17B—H17B119.5
C14A—C13A—H13A119.9C12B—C17B—H17B119.5
C12A—C13A—H13A119.9N1B—C18B—C6B123.0 (4)
C13A—C14A—C15A119.8 (6)N1B—C18B—C19B119.5 (3)
C13A—C14A—H14A120.1C6B—C18B—C19B117.4 (4)
C15A—C14A—H14A120.1C24B—C19B—C20B119.3 (4)
C16A—C15A—C14A119.9 (5)C24B—C19B—C18B120.6 (4)
C16A—C15A—H15A120.1C20B—C19B—C18B120.1 (4)
C14A—C15A—H15A120.1C21B—C20B—C19B120.2 (5)
C15A—C16A—C17A120.5 (5)C21B—C20B—H20B119.9
C15A—C16A—H16A119.8C19B—C20B—H20B119.9
C17A—C16A—H16A119.8C20B—C21B—C22B120.1 (5)
C16A—C17A—C12A120.5 (6)C20B—C21B—H21B119.9
C16A—C17A—H17A119.8C22B—C21B—H21B119.9
C12A—C17A—H17A119.8C23B—C22B—C21B120.0 (5)
N1A—C18A—C6A122.8 (4)C23B—C22B—H22B120.0
N1A—C18A—C19A118.8 (4)C21B—C22B—H22B120.0
C6A—C18A—C19A118.3 (4)C22B—C23B—C24B119.9 (5)
C20A—C19A—C24A119.9 (4)C22B—C23B—H23B120.1
C20A—C19A—C18A120.9 (4)C24B—C23B—H23B120.1
C24A—C19A—C18A119.2 (4)C19B—C24B—C23B120.6 (5)
C19A—C20A—C21A119.7 (5)C19B—C24B—H24B119.7
C19A—C20A—H20A120.2C23B—C24B—H24B119.7
C21A—C20A—H20A120.2N1B—C25B—C26B107.9 (3)
C22A—C21A—C20A121.2 (5)N1B—C25B—H25C110.1
C22A—C21A—H21A119.4C26B—C25B—H25C110.1
C20A—C21A—H21A119.4N1B—C25B—H25D110.1
C21A—C22A—C23A119.4 (4)C26B—C25B—H25D110.1
C21A—C22A—H22A120.3H25C—C25B—H25D108.4
C23A—C22A—H22A120.3N2B—C26B—C25B107.9 (3)
C22A—C23A—C24A120.3 (5)N2B—C26B—H26C110.1
C22A—C23A—H23A119.9C25B—C26B—H26C110.1
C24A—C23A—H23A119.9N2B—C26B—H26D110.1
C19A—C24A—C23A119.6 (5)C25B—C26B—H26D110.1
C19A—C24A—H24A120.2H26C—C26B—H26D108.4
C23A—C24A—H24A120.2N2B—C27B—C34B122.5 (3)
C26A—C25A—N1A109.9 (4)N2B—C27B—C28B120.2 (3)
C26A—C25A—H25A109.7C34B—C27B—C28B117.3 (3)
N1A—C25A—H25A109.7C29B—C28B—C33B119.8 (4)
C26A—C25A—H25B109.7C29B—C28B—C27B118.0 (4)
N1A—C25A—H25B109.7C33B—C28B—C27B122.2 (4)
H25A—C25A—H25B108.2C28B—C29B—C30B120.6 (4)
C25A—C26A—N2A109.3 (5)C28B—C29B—H29B119.7
C25A—C26A—H26A109.8C30B—C29B—H29B119.7
N2A—C26A—H26A109.8C31B—C30B—C29B119.3 (5)
C25A—C26A—H26B109.8C31B—C30B—H30B120.3
N2A—C26A—H26B109.8C29B—C30B—H30B120.3
H26A—C26A—H26B108.3C30B—C31B—C32B120.1 (4)
N2A—C27A—C34A122.4 (4)C30B—C31B—H31B119.9
N2A—C27A—C28A119.1 (4)C32B—C31B—H31B119.9
C34A—C27A—C28A118.5 (4)C33B—C32B—C31B120.7 (5)
C33A—C28A—C29A119.8 (5)C33B—C32B—H32B119.7
C33A—C28A—C27A120.8 (4)C31B—C32B—H32B119.7
C29A—C28A—C27A119.2 (4)C32B—C33B—C28B119.5 (4)
C28A—C29A—C30A120.1 (5)C32B—C33B—H33B120.3
C28A—C29A—H29A119.9C28B—C33B—H33B120.3
C30A—C29A—H29A119.9C35B—C34B—C39B118.8 (3)
C31A—C30A—C29A120.1 (5)C35B—C34B—C27B120.7 (3)
C31A—C30A—H30A119.9C39B—C34B—C27B120.5 (4)
C29A—C30A—H30A119.9C34B—C35B—C36B124.3 (3)
C32A—C31A—C30A119.1 (5)C34B—C35B—H35B117.8
C32A—C31A—H31A120.5C36B—C35B—H35B117.8
C30A—C31A—H31A120.5C35B—C36B—C37B115.6 (4)
C31A—C32A—C33A121.0 (5)C35B—C36B—C40B120.2 (3)
C31A—C32A—H32A119.5C37B—C36B—C40B124.1 (4)
C33A—C32A—H32A119.5C38B—C37B—C36B123.4 (4)
C28A—C33A—C32A119.9 (5)C38B—C37B—H37B118.3
C28A—C33A—H33A120.1C36B—C37B—H37B118.3
C32A—C33A—H33A120.1C37B—C38B—C39B120.8 (3)
C35A—C34A—C39A119.8 (4)C37B—C38B—C44B119.0 (3)
C35A—C34A—C27A118.4 (4)C39B—C38B—C44B119.9 (4)
C39A—C34A—C27A121.8 (4)O2B—C39B—C34B124.5 (3)
C36A—C35A—C34A122.3 (4)O2B—C39B—C38B118.4 (3)
C36A—C35A—H35A118.9C34B—C39B—C38B117.0 (4)
C34A—C35A—H35A118.9C36B—C40B—C43B112.0 (3)
C37A—C36A—C35A117.1 (4)C36B—C40B—C42B110.2 (4)
C37A—C36A—C40A123.0 (3)C43B—C40B—C42B109.2 (3)
C35A—C36A—C40A119.9 (4)C36B—C40B—C41B108.6 (3)
C36A—C37A—C38A123.4 (4)C43B—C40B—C41B107.9 (4)
C36A—C37A—H37A118.3C42B—C40B—C41B108.8 (3)
C38A—C37A—H37A118.3C40B—C41B—H41D109.5
C37A—C38A—C39A119.4 (4)C40B—C41B—H41E109.5
C37A—C38A—C44A114.0 (3)H41D—C41B—H41E109.5
C39A—C38A—C44A126.5 (4)C40B—C41B—H41F109.5
O2A—C39A—C34A124.0 (4)H41D—C41B—H41F109.5
O2A—C39A—C38A118.5 (4)H41E—C41B—H41F109.5
C34A—C39A—C38A117.5 (4)C40B—C42B—H42D109.5
C43A—C40A—C41A108.2 (4)C40B—C42B—H42E109.5
C43A—C40A—C36A111.6 (4)H42D—C42B—H42E109.5
C41A—C40A—C36A109.6 (3)C40B—C42B—H42F109.5
C43A—C40A—C42A109.5 (3)H42D—C42B—H42F109.5
C41A—C40A—C42A109.4 (4)H42E—C42B—H42F109.5
C36A—C40A—C42A108.6 (4)C40B—C43B—H43D109.5
C40A—C41A—H41A109.5C40B—C43B—H43E109.5
C40A—C41A—H41B109.5H43D—C43B—H43E109.5
H41A—C41A—H41B109.5C40B—C43B—H43F109.5
C40A—C41A—H41C109.5H43D—C43B—H43F109.5
H41A—C41A—H41C109.5H43E—C43B—H43F109.5
H41B—C41A—H41C109.5O4B—C44B—C38B123.1 (3)
C40A—C42A—H42A109.5O4B—C44B—C45B119.3 (3)
C40A—C42A—H42B109.5C38B—C44B—C45B117.4 (3)
H42A—C42A—H42B109.5C46B—C45B—C50B119.5 (4)
C40A—C42A—H42C109.5C46B—C45B—C44B122.2 (4)
H42A—C42A—H42C109.5C50B—C45B—C44B118.1 (4)
H42B—C42A—H42C109.5C45B—C46B—C47B119.3 (4)
C40A—C43A—H43A109.5C45B—C46B—H46B120.4
C40A—C43A—H43B109.5C47B—C46B—H46B120.4
H43A—C43A—H43B109.5C48B—C47B—C46B120.6 (4)
C40A—C43A—H43C109.5C48B—C47B—H47B119.7
H43A—C43A—H43C109.5C46B—C47B—H47B119.7
H43B—C43A—H43C109.5C49B—C48B—C47B119.7 (4)
O4A—C44A—C38A119.1 (4)C49B—C48B—H48B120.2
O4A—C44A—C45A116.1 (4)C47B—C48B—H48B120.2
C38A—C44A—C45A124.0 (4)C48B—C49B—C50B120.8 (5)
C46A—C45A—C50A119.1 (5)C48B—C49B—H49B119.6
C46A—C45A—C44A116.0 (4)C50B—C49B—H49B119.6
C50A—C45A—C44A124.5 (4)C49B—C50B—C45B120.1 (4)
C47A—C46A—C45A120.8 (5)C49B—C50B—H50B119.9
C47A—C46A—H46A119.6C45B—C50B—H50B119.9
O2A—Ni1—O1A—C1A169.3 (4)C47A—C48A—C49A—C50A0.7 (9)
N1A—Ni1—O1A—C1A13.5 (4)C48A—C49A—C50A—C45A0.8 (7)
O1A—Ni1—O2A—C39A169.5 (4)C46A—C45A—C50A—C49A0.3 (7)
N2A—Ni1—O2A—C39A7.6 (4)C44A—C45A—C50A—C49A172.6 (4)
O1A—Ni1—N1A—C18A10.7 (5)O2B—Ni2—O1B—C1B179.4 (3)
N2A—Ni1—N1A—C18A166.5 (5)N1B—Ni2—O1B—C1B1.8 (3)
O1A—Ni1—N1A—C25A163.8 (4)O1B—Ni2—O2B—C39B156.9 (3)
N2A—Ni1—N1A—C25A19.0 (4)N2B—Ni2—O2B—C39B21.3 (3)
O2A—Ni1—N2A—C27A9.8 (4)O1B—Ni2—N1B—C18B1.5 (4)
N1A—Ni1—N2A—C27A172.9 (4)N2B—Ni2—N1B—C18B179.6 (3)
O2A—Ni1—N2A—C26A177.3 (4)O1B—Ni2—N1B—C25B176.4 (3)
N1A—Ni1—N2A—C26A0.1 (4)N2B—Ni2—N1B—C25B1.8 (3)
Ni1—O1A—C1A—C2A172.1 (3)O2B—Ni2—N2B—C27B20.7 (4)
Ni1—O1A—C1A—C6A10.4 (7)N1B—Ni2—N2B—C27B158.1 (4)
O1A—C1A—C2A—C3A171.9 (4)O2B—Ni2—N2B—C26B160.0 (3)
C6A—C1A—C2A—C3A5.7 (7)N1B—Ni2—N2B—C26B21.2 (3)
O1A—C1A—C2A—C11A3.8 (7)Ni2—O1B—C1B—C2B178.8 (3)
C6A—C1A—C2A—C11A178.5 (4)Ni2—O1B—C1B—C6B0.6 (6)
C1A—C2A—C3A—C4A5.1 (8)O1B—C1B—C2B—C3B178.7 (4)
C11A—C2A—C3A—C4A178.8 (5)C6B—C1B—C2B—C3B1.9 (6)
C2A—C3A—C4A—C5A1.3 (7)O1B—C1B—C2B—C11B3.5 (5)
C2A—C3A—C4A—C7C177.6 (10)C6B—C1B—C2B—C11B175.9 (3)
C2A—C3A—C4A—C7A173.5 (6)C1B—C2B—C3B—C4B0.9 (6)
C3A—C4A—C5A—C6A1.7 (7)C11B—C2B—C3B—C4B176.7 (4)
C7C—C4A—C5A—C6A179.4 (10)C2B—C3B—C4B—C5B0.5 (6)
C7A—C4A—C5A—C6A170.6 (6)C2B—C3B—C4B—C7B179.4 (4)
C4A—C5A—C6A—C1A0.9 (7)C3B—C4B—C5B—C6B0.9 (6)
C4A—C5A—C6A—C18A173.7 (4)C7B—C4B—C5B—C6B178.9 (4)
O1A—C1A—C6A—C5A174.6 (4)C4B—C5B—C6B—C1B0.0 (6)
C2A—C1A—C6A—C5A2.8 (7)C4B—C5B—C6B—C18B177.8 (4)
O1A—C1A—C6A—C18A0.1 (7)O1B—C1B—C6B—C5B179.3 (4)
C2A—C1A—C6A—C18A177.3 (4)C2B—C1B—C6B—C5B1.4 (5)
C3A—C4A—C7A—C8A7.1 (11)O1B—C1B—C6B—C18B1.5 (6)
C5A—C4A—C7A—C8A179.0 (8)C2B—C1B—C6B—C18B179.2 (3)
C3A—C4A—C7A—C9A114.5 (9)C5B—C4B—C7B—C10B1.8 (6)
C5A—C4A—C7A—C9A57.4 (11)C3B—C4B—C7B—C10B178.4 (4)
C3A—C4A—C7A—C10A125.4 (8)C5B—C4B—C7B—C9B121.3 (5)
C5A—C4A—C7A—C10A62.7 (10)C3B—C4B—C7B—C9B58.8 (5)
C3A—C4A—C7C—C8C35 (2)C5B—C4B—C7B—C8B118.7 (5)
C5A—C4A—C7C—C8C144.3 (17)C3B—C4B—C7B—C8B61.1 (5)
C3A—C4A—C7C—C9C83.8 (19)C3B—C2B—C11B—O3B78.6 (5)
C5A—C4A—C7C—C9C97.3 (19)C1B—C2B—C11B—O3B99.1 (5)
C3A—C4A—C7C—C10C151.5 (16)C3B—C2B—C11B—C12B99.2 (5)
C5A—C4A—C7C—C10C27 (2)C1B—C2B—C11B—C12B83.1 (4)
C3A—C2A—C11A—O3A47.0 (7)O3B—C11B—C12B—C17B167.0 (4)
C1A—C2A—C11A—O3A128.9 (5)C2B—C11B—C12B—C17B10.7 (6)
C3A—C2A—C11A—C12A124.7 (5)O3B—C11B—C12B—C13B10.2 (6)
C1A—C2A—C11A—C12A59.3 (6)C2B—C11B—C12B—C13B172.1 (3)
O3A—C11A—C12A—C13A171.4 (5)C17B—C12B—C13B—C14B2.3 (6)
C2A—C11A—C12A—C13A0.2 (7)C11B—C12B—C13B—C14B175.0 (4)
O3A—C11A—C12A—C17A4.3 (7)C12B—C13B—C14B—C15B1.3 (7)
C2A—C11A—C12A—C17A175.9 (4)C13B—C14B—C15B—C16B0.1 (7)
C17A—C12A—C13A—C14A0.9 (7)C14B—C15B—C16B—C17B0.4 (7)
C11A—C12A—C13A—C14A174.7 (4)C15B—C16B—C17B—C12B0.7 (7)
C12A—C13A—C14A—C15A1.5 (7)C13B—C12B—C17B—C16B2.0 (6)
C13A—C14A—C15A—C16A3.1 (7)C11B—C12B—C17B—C16B175.1 (4)
C14A—C15A—C16A—C17A2.4 (7)C25B—N1B—C18B—C6B177.7 (3)
C15A—C16A—C17A—C12A0.0 (7)Ni2—N1B—C18B—C6B0.0 (6)
C13A—C12A—C17A—C16A1.6 (7)C25B—N1B—C18B—C19B0.2 (5)
C11A—C12A—C17A—C16A174.1 (4)Ni2—N1B—C18B—C19B177.9 (3)
C25A—N1A—C18A—C6A169.5 (5)C5B—C6B—C18B—N1B179.5 (4)
Ni1—N1A—C18A—C6A4.5 (7)C1B—C6B—C18B—N1B1.8 (6)
C25A—N1A—C18A—C19A9.9 (7)C5B—C6B—C18B—C19B1.6 (5)
Ni1—N1A—C18A—C19A176.0 (3)C1B—C6B—C18B—C19B176.1 (3)
C5A—C6A—C18A—N1A177.5 (5)N1B—C18B—C19B—C24B70.6 (5)
C1A—C6A—C18A—N1A3.1 (7)C6B—C18B—C19B—C24B107.4 (4)
C5A—C6A—C18A—C19A1.9 (7)N1B—C18B—C19B—C20B108.3 (4)
C1A—C6A—C18A—C19A176.4 (4)C6B—C18B—C19B—C20B73.7 (5)
N1A—C18A—C19A—C20A104.1 (6)C24B—C19B—C20B—C21B0.7 (6)
C6A—C18A—C19A—C20A75.4 (6)C18B—C19B—C20B—C21B178.2 (4)
N1A—C18A—C19A—C24A72.9 (6)C19B—C20B—C21B—C22B0.0 (7)
C6A—C18A—C19A—C24A107.7 (5)C20B—C21B—C22B—C23B0.7 (8)
C24A—C19A—C20A—C21A0.6 (7)C21B—C22B—C23B—C24B0.7 (8)
C18A—C19A—C20A—C21A177.5 (4)C20B—C19B—C24B—C23B0.7 (7)
C19A—C20A—C21A—C22A0.9 (7)C18B—C19B—C24B—C23B178.2 (4)
C20A—C21A—C22A—C23A0.8 (7)C22B—C23B—C24B—C19B0.0 (8)
C21A—C22A—C23A—C24A0.2 (7)C18B—N1B—C25B—C26B158.1 (3)
C20A—C19A—C24A—C23A0.0 (7)Ni2—N1B—C25B—C26B23.8 (4)
C18A—C19A—C24A—C23A177.0 (4)C27B—N2B—C26B—C25B140.3 (4)
C22A—C23A—C24A—C19A0.1 (7)Ni2—N2B—C26B—C25B39.0 (4)
C18A—N1A—C25A—C26A150.8 (5)N1B—C25B—C26B—N2B39.9 (4)
Ni1—N1A—C25A—C26A34.1 (6)C26B—N2B—C27B—C34B169.9 (4)
N1A—C25A—C26A—N2A33.8 (7)Ni2—N2B—C27B—C34B10.9 (6)
C27A—N2A—C26A—C25A167.2 (5)C26B—N2B—C27B—C28B12.4 (6)
Ni1—N2A—C26A—C25A19.1 (7)Ni2—N2B—C27B—C28B166.7 (3)
C26A—N2A—C27A—C34A177.9 (5)N2B—C27B—C28B—C29B63.6 (5)
Ni1—N2A—C27A—C34A5.5 (7)C34B—C27B—C28B—C29B114.1 (4)
C26A—N2A—C27A—C28A1.9 (7)N2B—C27B—C28B—C33B117.0 (4)
Ni1—N2A—C27A—C28A174.4 (3)C34B—C27B—C28B—C33B65.2 (5)
N2A—C27A—C28A—C33A93.9 (5)C33B—C28B—C29B—C30B1.0 (6)
C34A—C27A—C28A—C33A86.3 (5)C27B—C28B—C29B—C30B178.4 (4)
N2A—C27A—C28A—C29A81.2 (6)C28B—C29B—C30B—C31B0.0 (7)
C34A—C27A—C28A—C29A98.7 (5)C29B—C30B—C31B—C32B1.4 (7)
C33A—C28A—C29A—C30A0.2 (7)C30B—C31B—C32B—C33B2.0 (7)
C27A—C28A—C29A—C30A175.3 (4)C31B—C32B—C33B—C28B1.1 (7)
C28A—C29A—C30A—C31A1.5 (8)C29B—C28B—C33B—C32B0.4 (6)
C29A—C30A—C31A—C32A2.1 (8)C27B—C28B—C33B—C32B178.9 (4)
C30A—C31A—C32A—C33A1.4 (8)N2B—C27B—C34B—C35B177.7 (4)
C29A—C28A—C33A—C32A0.5 (7)C28B—C27B—C34B—C35B0.0 (6)
C27A—C28A—C33A—C32A174.6 (4)N2B—C27B—C34B—C39B5.4 (6)
C31A—C32A—C33A—C28A0.2 (7)C28B—C27B—C34B—C39B176.9 (3)
N2A—C27A—C34A—C35A173.5 (4)C39B—C34B—C35B—C36B1.8 (6)
C28A—C27A—C34A—C35A6.4 (6)C27B—C34B—C35B—C36B175.3 (4)
N2A—C27A—C34A—C39A4.3 (7)C34B—C35B—C36B—C37B3.6 (6)
C28A—C27A—C34A—C39A175.8 (4)C34B—C35B—C36B—C40B174.7 (4)
C39A—C34A—C35A—C36A1.8 (6)C35B—C36B—C37B—C38B3.7 (6)
C27A—C34A—C35A—C36A179.7 (4)C40B—C36B—C37B—C38B174.5 (4)
C34A—C35A—C36A—C37A2.5 (6)C36B—C37B—C38B—C39B2.1 (6)
C34A—C35A—C36A—C40A176.4 (4)C36B—C37B—C38B—C44B171.0 (4)
C35A—C36A—C37A—C38A1.8 (6)Ni2—O2B—C39B—C34B12.6 (5)
C40A—C36A—C37A—C38A177.2 (4)Ni2—O2B—C39B—C38B165.7 (3)
C36A—C37A—C38A—C39A3.4 (6)C35B—C34B—C39B—O2B178.4 (4)
C36A—C37A—C38A—C44A175.3 (4)C27B—C34B—C39B—O2B4.6 (6)
Ni1—O2A—C39A—C34A1.2 (6)C35B—C34B—C39B—C38B0.1 (6)
Ni1—O2A—C39A—C38A177.0 (3)C27B—C34B—C39B—C38B177.1 (3)
C35A—C34A—C39A—O2A171.3 (4)C37B—C38B—C39B—O2B178.3 (4)
C27A—C34A—C39A—O2A6.5 (7)C44B—C38B—C39B—O2B8.6 (6)
C35A—C34A—C39A—C38A6.9 (6)C37B—C38B—C39B—C34B0.1 (6)
C27A—C34A—C39A—C38A175.3 (4)C44B—C38B—C39B—C34B173.0 (3)
C37A—C38A—C39A—O2A170.7 (4)C35B—C36B—C40B—C43B179.3 (4)
C44A—C38A—C39A—O2A10.9 (7)C37B—C36B—C40B—C43B1.1 (6)
C37A—C38A—C39A—C34A7.6 (6)C35B—C36B—C40B—C42B58.9 (5)
C44A—C38A—C39A—C34A170.9 (4)C37B—C36B—C40B—C42B123.0 (4)
C37A—C36A—C40A—C43A16.8 (6)C35B—C36B—C40B—C41B60.2 (5)
C35A—C36A—C40A—C43A162.1 (4)C37B—C36B—C40B—C41B118.0 (4)
C37A—C36A—C40A—C41A136.6 (4)C37B—C38B—C44B—O4B135.2 (4)
C35A—C36A—C40A—C41A42.3 (5)C39B—C38B—C44B—O4B38.1 (6)
C37A—C36A—C40A—C42A103.9 (4)C37B—C38B—C44B—C45B41.2 (5)
C35A—C36A—C40A—C42A77.2 (5)C39B—C38B—C44B—C45B145.6 (4)
C37A—C38A—C44A—O4A28.5 (6)O4B—C44B—C45B—C46B145.3 (4)
C39A—C38A—C44A—O4A153.0 (4)C38B—C44B—C45B—C46B38.2 (6)
C37A—C38A—C44A—C45A140.5 (4)O4B—C44B—C45B—C50B29.4 (6)
C39A—C38A—C44A—C45A38.0 (6)C38B—C44B—C45B—C50B147.1 (4)
O4A—C44A—C45A—C46A56.9 (6)C50B—C45B—C46B—C47B0.3 (7)
C38A—C44A—C45A—C46A112.4 (5)C44B—C45B—C46B—C47B174.3 (4)
O4A—C44A—C45A—C50A115.7 (5)C45B—C46B—C47B—C48B1.0 (7)
C38A—C44A—C45A—C50A75.0 (6)C46B—C47B—C48B—C49B0.0 (8)
C50A—C45A—C46A—C47A1.4 (8)C47B—C48B—C49B—C50B1.7 (8)
C44A—C45A—C46A—C47A174.4 (5)C48B—C49B—C50B—C45B2.4 (8)
C45A—C46A—C47A—C48A1.5 (10)C46B—C45B—C50B—C49B1.4 (7)
C46A—C47A—C48A—C49A0.4 (10)C44B—C45B—C50B—C49B176.2 (4)
Hydrogen-bond geometry (Å, º) top
Cg2, Cg4, Cg8, Cg11, Cg13, Cg14 and Cg17 are the centroids of the Ni1/O1A/C1A/C6A/C18A/N1A, C1A–C6A, C34A–C39A, Ni2/O1B/C1B/C6B/C18B/N1B, C1B–C6B, C12B–C17B and C34B–C39B rings, respectively.
D—H···AD—HH···AD···AD—H···A
C50A—H50A···O1A0.952.553.354 (5)143
C25A—H25B···O2Ai0.992.403.394 (7)178
C24B—H24B···O4A0.952.583.343 (6)138
C25B—H25C···O4A0.992.353.336 (5)171
C26B—H26C···O1Bii0.992.453.294 (5)143
C26B—H26C···O2Bii0.992.453.309 (5)144
C25B—H25D···O4Bii0.992.453.283 (4)141
C10A—H10C···Cg2iii0.982.983.771 (12)138
C15B—H15B···Cg11iv0.952.743.593 (5)150
C20A—H20A···Cg8i0.952.773.424 (5)127
C20B—H20B···Cg17ii0.952.713.585 (5)153
C33A—H33A···Cg4i0.952.793.623 (5)146
C33B—H33B···Cg13ii0.952.663.465 (4)143
C43A—H43B···Cg14iv0.982.603.457 (5)147
Symmetry codes: (i) x+2, y+1, z+1; (ii) x+1, y, z; (iii) x+1, y+1, z+1; (iv) x+2, y, z.
 

Acknowledgements

RJB wishes to acknowledge the assistance of Dr Jan Wikaira in arranging for access to the X-ray diffractometer at the University of Canterbury, New Zealand. AKG thanks the MHRD for the award of an Institute Fellowship.

References

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