Synchrotron X-ray study of [5,15-di­phenyl-2,8,12,18-tetra-n-hexyl-3,7,13,17-tetra­methyl­porphyrinato]­nickel(II)

Bond, A.D.; Feeder, N.; Redman, J.E.; Teat, S.J.; Sanders, J.K.M.

doi:10.1107/S1600536803018853

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Synchrotron X-ray study of [5,15-diphenyl-2,8,12,18-tetra-n-hexyl-3,7,13,17-tetramethylporphyrinato]nickel(II)

A. D. Bond, N. Feeder, J. E. Redman, S. J. Teat and J. K. M. Sanders

The crystal structure of the title compound, [Ni(C₆₀H₇₆N₄)], has been determined at 150 K by a synchrotron single-crystal X-ray diffraction study. The asymmetric unit contains two independent molecules of the porphyrinatonickel complex which display distorted saddle conformations. The porphyrins are arranged into layers, with the n-hexyl substituents extending above and below the plane of these layers, and interdigitating between them.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803018853/ya6170sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536803018853/ya6170Isup2.hkl Contains datablock I

CCDC reference: 222831

checkCIF report

Key indicators

Single-crystal synchrotron study
T = 150 K
Mean (C-C) = 0.003 Å
R factor = 0.052
wR factor = 0.129
Data-to-parameter ratio = 23.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.95
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.05 Ratio

Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.40 Ratio
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.45 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.86 Ratio

Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1A   -   N1A      =       6.37 su

Alert level G
  ABSMU_01  Radiation type not identified. Calculation of
            _exptl_absorpt_correction_mu not performed.
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           29.50
           From the CIF: _reflns_number_total              27810
           From the CIF: _diffrn_reflns_limit_ max hkl   19.   25.   48.
           From the CIF: _diffrn_reflns_limit_ min hkl  -21.  -20.  -49.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   21.   26.   51.
           Calculated minimum hkl  -21.  -26.  -51.

   2 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

Comment top

[5,15-Diphenyl-2,8,12,18-tetra-n-hexyl-3,7,13,17- tetramethylporphyrinato]nickel(II), (I) (Fig. 1), crystallizes in space group P2₁/n with two independent molecules in the asymmetric unit. The porphyrin cores of both molecules display comparable saddle conformations in which the phenyl substituents at the 5- and 15-positions of the porphyrin adopt a syn conformation with respect to the porphyrin plane. The n-hexyl substituents adopt extended conformations lying approximately in the plane of the porphyrin, and are well ordered. The deviation of the porphyrin core from planarity is considerably greater than that in the comparable nickel(II) porphyrins [5,15-diphenyl-2,8,12,18-tetraethyl-3,7,13,17-tetramethylporphyrinato]nickel(II) and [5,15-di(2,5-methoxyphenyl)-2,8,12,18-tetraethyl-3,7,13,17- tetramethylporphyrinato]nickel(II) (Senge et al., 1997).

Molecules may be considered to be arranged into layers parallel to (001), in which the porphyrin planes lie orthogonal to the planes of the layers. The least-squares planes through the porphyrin moieties are approximately parallel and adopt alternate perpendicular separations of ca 5.2 Å (between molecules A and B in the same asymmetric unit) and 3.2 Å [between molecule B and molecule A at (1.5 − x, −0.5 + y, 1.5 − z)]. Projection onto the plane of a single layer (approximately along the c direction, Fig. 2) reveals a rectangular packing arrangement with repeat dimensions (a,0.5 b) in projection. The central porphyrin moiety in this arrangement is inverted with respect to its neighbours, so that the phenyl substituents are directed into the hollow formed in the neighbouring saddled porphyrin. The phenyl substituents adopt edge-on contacts with the adjacent porphyrin faces, making several short C—H···N and C—H···C contacts: C59A—H59A···N4B = 2.67 Å, C59A—H59A···N1B = 2.79 Å, C60A—H60A···C4B = 2.85 Å, C53B—H53B···N3A = 2.87 Å, C53B—H53B···N2A = 2.89 Å and C54B—H54B···C14A = 2.80 Å. The n-hexyl substituents extend above and below the plane of the porphyrin layers and interdigitate between layers stacked along the c direction (Fig. 3), in a manner similar to that observed in the comparable free-base derivative (Bond et al., 2002).

Experimental top

The free-base derivative of the title compound was prepared according to the method of Anderson & Sanders (1995). Formation of the nickel(II) complex was effected in quantitative yield by reflux of the free-base porphyrin with nickel(II) acetate in chloroform/methanol solution. Single crystals suitable for diffraction analysis were obtained from a toluene solution layered with methanol.

Computing details top

Data collection: SMART (Siemens, 1994); cell refinement: LSCELL (Clegg, 1995); data reduction: SAINT (Siemens, 1994); program(s) used to solve structure: SHELXTL (Sheldrick, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Figures top

	Fig. 1. One of the independent molecules of (I), showing displacement ellipsoids at 50% probability (H atoms omitted). The second independent molecule is comparable.
	Fig. 2. Projection of a single layer on to the (001) plane, illustrating the rectangular packing arrangement as dotted lines (H atoms omitted).
	Fig. 3. Projection along b, showing interdigitation of the n-hexyl substituents between adjacent porphyrin layers stacked along c.

[5,15-Diphenyl-2,8,12,18-tetra-n-hexyl-3,7,13,17- tetramethylporphyrinato]nickel(II) top

Crystal data top

[Ni(C₆₀H₇₆N₄)]	F(000) = 3936
M_r = 911.96	D_x = 1.208 Mg m⁻³
Monoclinic, P2₁/n	Synchrotron radiation, λ = 0.6891 Å
Hall symbol: -P 2yn	Cell parameters from 35312 reflections
a = 14.964 (1) Å	θ = 2.9–29.5°
b = 18.492 (1) Å	µ = 0.43 mm⁻¹
c = 36.260 (2) Å	T = 150 K
β = 92.04 (1)°	Block, red
V = 10027.3 (10) Å³	0.12 × 0.06 × 0.04 mm
Z = 8

Data collection top

Bruker SMART CCD diffractometer	27810 independent reflections
Radiation source: Daresbury SRS, Station 9.8	17657 reflections with I > 2σ(I)
Silicon 111 monochromator	R_int = 0.053
Detector resolution: 8.192 pixels mm^-1	θ_max = 29.5°, θ_min = 1.7°
Thin–slice ω scans	h = −21→19
Absorption correction: multi-scan Correction applied by SADABS (Sheldrick, 1997). Note that the transmission factors are not real since they include corrections for beam decay and possibly crystal decay (the two cannot be distinguished). The numbers listed in the CIF are those calculated by SHELXL.	k = −20→25
T_min = 0.950, T_max = 0.983	l = −49→48
69934 measured reflections

Refinement top

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)] = 0.052	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.129	H-atom parameters constrained
S = 0.95	w = 1/[σ²(F_o²) + (0.0702P)²] where P = (F_o² + 2F_c²)/3
27810 reflections	(Δ/σ)_max = 0.003
1187 parameters	Δρ_max = 0.71 e Å⁻³
0 restraints	Δρ_min = −0.74 e Å⁻³

Crystal data top

[Ni(C₆₀H₇₆N₄)]	V = 10027.3 (10) Å³
M_r = 911.96	Z = 8
Monoclinic, P2₁/n	Synchrotron radiation, λ = 0.6891 Å
a = 14.964 (1) Å	µ = 0.43 mm⁻¹
b = 18.492 (1) Å	T = 150 K
c = 36.260 (2) Å	0.12 × 0.06 × 0.04 mm
β = 92.04 (1)°

Data collection top

Bruker SMART CCD diffractometer	27810 independent reflections
Absorption correction: multi-scan Correction applied by SADABS (Sheldrick, 1997). Note that the transmission factors are not real since they include corrections for beam decay and possibly crystal decay (the two cannot be distinguished). The numbers listed in the CIF are those calculated by SHELXL.	17657 reflections with I > 2σ(I)
T_min = 0.950, T_max = 0.983	R_int = 0.053
69934 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.052	0 restraints
wR(F²) = 0.129	H-atom parameters constrained
S = 0.95	Δρ_max = 0.71 e Å⁻³
27810 reflections	Δρ_min = −0.74 e Å⁻³
1187 parameters

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.

Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane)

−0.7822(0.0024) x + 18.4663(0.0032) y + 0.3260(0.0061) z = 6.2462(0.0049)

* 0.0628 (0.0015) N1A * −0.0214 (0.0015) N2A * 0.0384 (0.0015) N3A * −0.0011 (0.0015) N4A * 0.4702 (0.0017) C1A * 0.4571 (0.0017) C2A * −0.0355 (0.0017) C3A * −0.2512 (0.0017) C4A * −0.6136 (0.0017) C5A * −0.4570 (0.0017) C6A * −0.5220 (0.0018) C7A * −0.0003 (0.0017) C8A * 0.2784 (0.0017) C9A * 0.6356 (0.0017) C10A * 0.4562 (0.0017) C11A * 0.4582 (0.0017) C12A * −0.0283 (0.0017) C13A * −0.2547 (0.0017) C14A * −0.5850 (0.0017) C15A * −0.4439 (0.0017) C16A * −0.5531 (0.0018) C17A * −0.0174 (0.0018) C18A * 0.2863 (0.0017) C19A * 0.6412 (0.0017) C20A 0.0237 (0.0004) Ni1A

Rms deviation of fitted atoms = 0.3906

0.7495(0.0025) x + 18.4686(0.0032) y − 0.2402(0.0061) z = 0.9534(0.0044)

Angle to previous plane (with approximate e.s.d.) = 5.91 (0.01)

* −0.0753 (0.0015) N1B * 0.0301 (0.0015) N2B * −0.0492 (0.0015) N3B * −0.0001 (0.0015) N4B * −0.4755 (0.0017) C1B * −0.4912 (0.0017) C2B * −0.0193 (0.0017) C3B * 0.2202 (0.0017) C4B * 0.6086 (0.0017) C5B * 0.4815 (0.0017) C6B * 0.5752 (0.0017) C7B * 0.0372 (0.0017) C8B * −0.2667 (0.0017) C9B * −0.6424 (0.0017) C10B * −0.4723 (0.0017) C11B * −0.4865 (0.0017) C12B * 0.0009 (0.0017) C13B * 0.2403 (0.0017) C14B * 0.5749 (0.0017) C15B * 0.4344 (0.0017) C16B * 0.5673 (0.0018) C17B * 0.0737 (0.0018) C18B * −0.2519 (0.0018) C19B * −0.6138 (0.0018) C20B −0.0299 (0.0004) Ni1B

Rms deviation of fitted atoms = 0.3952

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ni1A	0.739666 (16)	0.358258 (12)	0.714083 (6)	0.01372 (6)
N1A	0.85848 (11)	0.36571 (8)	0.69684 (4)	0.0162 (3)
N2A	0.78999 (10)	0.35708 (8)	0.76345 (4)	0.0155 (3)
N3A	0.62077 (10)	0.35371 (8)	0.73140 (4)	0.0158 (3)
N4A	0.68982 (10)	0.35568 (8)	0.66469 (4)	0.0157 (3)
C1A	0.87996 (13)	0.38929 (10)	0.66230 (5)	0.0168 (4)
C2A	0.97508 (13)	0.39267 (10)	0.65900 (5)	0.0185 (4)
C3A	1.01253 (13)	0.36701 (10)	0.69110 (5)	0.0182 (4)
C4A	0.93907 (12)	0.35180 (10)	0.71515 (5)	0.0164 (4)
C5A	0.94696 (12)	0.33185 (10)	0.75247 (5)	0.0160 (4)
C6A	0.87489 (13)	0.33687 (10)	0.77562 (5)	0.0166 (4)
C7A	0.87964 (13)	0.33284 (10)	0.81604 (5)	0.0186 (4)
C8A	0.79964 (13)	0.35750 (10)	0.82743 (5)	0.0188 (4)
C9A	0.74434 (13)	0.37082 (10)	0.79485 (5)	0.0169 (4)
C10A	0.65473 (13)	0.38636 (10)	0.79546 (5)	0.0178 (4)
H10	0.6320	0.4062	0.8174	0.021*
C11A	0.59619 (13)	0.37468 (10)	0.76601 (5)	0.0161 (4)
C12A	0.50147 (13)	0.37072 (10)	0.76947 (5)	0.0173 (4)
C13A	0.46665 (13)	0.34347 (10)	0.73718 (5)	0.0176 (4)
C14A	0.54181 (12)	0.33483 (9)	0.71281 (5)	0.0154 (3)
C15A	0.53654 (13)	0.31737 (10)	0.67542 (5)	0.0169 (4)
C16A	0.60792 (13)	0.32844 (10)	0.65235 (5)	0.0175 (4)
C17A	0.60493 (13)	0.32311 (11)	0.61218 (5)	0.0194 (4)
C18A	0.68044 (13)	0.35553 (11)	0.60068 (5)	0.0200 (4)
C19A	0.73334 (13)	0.37364 (10)	0.63331 (5)	0.0177 (4)
C20A	0.82043 (13)	0.39656 (10)	0.63279 (5)	0.0175 (4)
H20A	0.8406	0.4186	0.6109	0.021*
C21A	1.11150 (14)	0.35915 (13)	0.69800 (6)	0.0295 (5)
H21A	1.1422	0.3669	0.6749	0.044*
H21B	1.1248	0.3104	0.7073	0.044*
H21C	1.1322	0.3950	0.7163	0.044*
C22A	0.95326 (14)	0.30636 (12)	0.84155 (5)	0.0255 (4)
H22A	1.0003	0.3431	0.8437	0.038*
H22B	0.9782	0.2616	0.8317	0.038*
H22C	0.9295	0.2970	0.8659	0.038*
C23A	0.36987 (14)	0.32739 (13)	0.73065 (6)	0.0276 (5)
H23A	0.3617	0.2752	0.7272	0.041*
H23B	0.3477	0.3530	0.7085	0.041*
H23C	0.3366	0.3434	0.7520	0.041*
C24A	0.53833 (15)	0.28489 (12)	0.58732 (5)	0.0274 (5)
H24A	0.4826	0.3127	0.5858	0.041*
H24B	0.5264	0.2367	0.5973	0.041*
H24C	0.5624	0.2802	0.5626	0.041*
C25A	1.02095 (14)	0.41484 (11)	0.62478 (5)	0.0214 (4)
H25A	1.0776	0.4396	0.6319	0.026*
H25B	0.9826	0.4499	0.6110	0.026*
C26A	1.04142 (14)	0.35129 (11)	0.59942 (5)	0.0242 (4)
H26A	1.0780	0.3153	0.6134	0.029*
H26B	0.9846	0.3277	0.5914	0.029*
C27A	1.09116 (15)	0.37495 (12)	0.56560 (5)	0.0259 (4)
H27A	1.0521	0.4077	0.5507	0.031*
H27B	1.1448	0.4027	0.5738	0.031*
C28A	1.12016 (17)	0.31297 (13)	0.54138 (6)	0.0360 (6)
H28A	1.0663	0.2865	0.5322	0.043*
H28B	1.1569	0.2790	0.5566	0.043*
C29A	1.17375 (18)	0.33690 (16)	0.50839 (6)	0.0455 (7)
H29A	1.1872	0.2939	0.4933	0.055*
H29B	1.1366	0.3701	0.4929	0.055*
C30A	1.2600 (2)	0.3742 (2)	0.51924 (8)	0.0677 (10)
H30A	1.2470	0.4206	0.5310	0.102*
H30B	1.2945	0.3828	0.4972	0.102*
H30C	1.2947	0.3437	0.5366	0.102*
C31A	0.76642 (14)	0.36331 (11)	0.86607 (5)	0.0215 (4)
H31A	0.7282	0.4068	0.8678	0.026*
H31B	0.8182	0.3694	0.8836	0.026*
C32A	0.71302 (14)	0.29684 (11)	0.87718 (5)	0.0231 (4)
H32A	0.6601	0.2921	0.8602	0.028*
H32B	0.7505	0.2533	0.8741	0.028*
C33A	0.68176 (15)	0.29913 (12)	0.91669 (5)	0.0270 (4)
H33A	0.6488	0.2540	0.9217	0.032*
H33B	0.7349	0.3006	0.9337	0.032*
C34A	0.62225 (15)	0.36299 (12)	0.92495 (6)	0.0280 (5)
H34A	0.5751	0.3669	0.9052	0.034*
H34B	0.6585	0.4078	0.9245	0.034*
C35A	0.57800 (17)	0.35763 (15)	0.96211 (6)	0.0375 (6)
H35A	0.5403	0.3137	0.9624	0.045*
H35B	0.6249	0.3526	0.9819	0.045*
C36A	0.52073 (19)	0.42298 (17)	0.97017 (8)	0.0521 (8)
H36A	0.5583	0.4664	0.9712	0.078*
H36B	0.4924	0.4163	0.9939	0.078*
H36C	0.4744	0.4285	0.9506	0.078*
C37A	0.45340 (13)	0.39240 (10)	0.80320 (5)	0.0196 (4)
H37A	0.3935	0.4107	0.7954	0.024*
H37B	0.4864	0.4329	0.8152	0.024*
C38A	0.44185 (13)	0.33247 (10)	0.83172 (5)	0.0191 (4)
H38A	0.4115	0.2906	0.8198	0.023*
H38B	0.5014	0.3163	0.8413	0.023*
C39A	0.38715 (14)	0.35903 (11)	0.86358 (5)	0.0223 (4)
H39A	0.4184	0.4007	0.8754	0.027*
H39B	0.3286	0.3765	0.8536	0.027*
C40A	0.37086 (16)	0.30232 (12)	0.89291 (6)	0.0310 (5)
H40A	0.4282	0.2909	0.9061	0.037*
H40B	0.3487	0.2575	0.8808	0.037*
C41A	0.30286 (19)	0.32743 (15)	0.92101 (6)	0.0420 (6)
H41A	0.3077	0.2957	0.9430	0.050*
H41B	0.3182	0.3772	0.9290	0.050*
C42A	0.20728 (18)	0.32649 (14)	0.90600 (7)	0.0430 (6)
H42A	0.2025	0.3559	0.8835	0.064*
H42B	0.1679	0.3463	0.9245	0.064*
H42C	0.1896	0.2766	0.9002	0.064*
C43A	0.71234 (14)	0.36244 (12)	0.56187 (5)	0.0239 (4)
H43A	0.7461	0.4082	0.5596	0.029*
H43B	0.6600	0.3644	0.5444	0.029*
C44A	0.77237 (16)	0.29877 (12)	0.55164 (6)	0.0294 (5)
H44A	0.8255	0.2984	0.5687	0.035*
H44B	0.7392	0.2532	0.5555	0.035*
C45A	0.80404 (17)	0.29977 (13)	0.51209 (6)	0.0346 (5)
H45A	0.8395	0.2555	0.5080	0.042*
H45B	0.7510	0.2981	0.4950	0.042*
C46A	0.85987 (16)	0.36470 (13)	0.50240 (6)	0.0330 (5)
H46A	0.9036	0.3745	0.5229	0.040*
H46B	0.8205	0.4075	0.4996	0.040*
C47A	0.91010 (16)	0.35396 (13)	0.46676 (6)	0.0347 (5)
H47A	0.9552	0.3153	0.4706	0.042*
H47B	0.8673	0.3379	0.4470	0.042*
C48A	0.9562 (2)	0.42200 (16)	0.45449 (7)	0.0488 (7)
H48A	0.9114	0.4593	0.4486	0.073*
H48B	0.9903	0.4117	0.4325	0.073*
H48C	0.9969	0.4392	0.4744	0.073*
C49A	1.03567 (12)	0.31070 (10)	0.76822 (5)	0.0164 (4)
C50A	1.09191 (13)	0.36253 (11)	0.78447 (5)	0.0207 (4)
H50A	1.0731	0.4115	0.7854	0.025*
C51A	1.17474 (14)	0.34322 (12)	0.79918 (6)	0.0252 (4)
H51A	1.2128	0.3789	0.8102	0.030*
C52A	1.20248 (15)	0.27199 (13)	0.79783 (6)	0.0301 (5)
H52A	1.2594	0.2587	0.8082	0.036*
C53A	1.14796 (15)	0.22050 (12)	0.78159 (6)	0.0302 (5)
H53A	1.1673	0.1716	0.7806	0.036*
C54A	1.06483 (14)	0.23951 (11)	0.76663 (6)	0.0238 (4)
H54A	1.0276	0.2037	0.7552	0.029*
C55A	0.44859 (13)	0.29605 (10)	0.65864 (5)	0.0175 (4)
C56A	0.39459 (14)	0.34774 (11)	0.64072 (5)	0.0217 (4)
H56A	0.4156	0.3959	0.6383	0.026*
C57A	0.31042 (14)	0.32913 (12)	0.62647 (6)	0.0257 (4)
H57A	0.2740	0.3646	0.6144	0.031*
C58A	0.27945 (15)	0.25896 (12)	0.62986 (6)	0.0290 (5)
H58A	0.2217	0.2462	0.6202	0.035*
C59A	0.33280 (15)	0.20789 (12)	0.64725 (6)	0.0300 (5)
H59A	0.3117	0.1597	0.6495	0.036*
C60A	0.41669 (14)	0.22585 (11)	0.66148 (6)	0.0240 (4)
H60A	0.4529	0.1899	0.6733	0.029*
Ni1B	0.246765 (15)	0.049225 (13)	0.710011 (6)	0.01362 (6)
N1B	0.36580 (10)	0.04171 (8)	0.69262 (4)	0.0157 (3)
N2B	0.29732 (10)	0.05107 (8)	0.75922 (4)	0.0156 (3)
N3B	0.12825 (10)	0.05322 (8)	0.72763 (4)	0.0152 (3)
N4B	0.19619 (11)	0.05225 (8)	0.66069 (4)	0.0159 (3)
C1B	0.38737 (13)	0.01872 (10)	0.65804 (5)	0.0169 (4)
C2B	0.48202 (13)	0.01398 (10)	0.65472 (5)	0.0183 (4)
C3B	0.52009 (13)	0.03841 (10)	0.68690 (5)	0.0196 (4)
C4B	0.44672 (12)	0.05467 (10)	0.71102 (5)	0.0165 (4)
C5B	0.45428 (13)	0.07587 (10)	0.74801 (5)	0.0167 (4)
C6B	0.38245 (13)	0.07221 (10)	0.77133 (5)	0.0167 (4)
C7B	0.38654 (13)	0.07764 (10)	0.81152 (5)	0.0180 (4)
C8B	0.30760 (13)	0.05186 (10)	0.82316 (5)	0.0183 (4)
C9B	0.25262 (12)	0.03722 (10)	0.79082 (5)	0.0164 (4)
C10B	0.16319 (13)	0.02052 (10)	0.79161 (5)	0.0169 (4)
H10B	0.1410	0.0002	0.8135	0.020*
C11B	0.10426 (12)	0.03174 (9)	0.76219 (5)	0.0152 (4)
C12B	0.00933 (13)	0.03486 (10)	0.76583 (5)	0.0169 (4)
C13B	−0.02602 (13)	0.06227 (10)	0.73366 (5)	0.0180 (4)
C14B	0.04883 (13)	0.07188 (10)	0.70922 (5)	0.0166 (4)
C15B	0.04297 (12)	0.08974 (10)	0.67171 (5)	0.0160 (4)
C16B	0.11409 (13)	0.07895 (10)	0.64856 (5)	0.0167 (4)
C17B	0.11153 (13)	0.08573 (11)	0.60833 (5)	0.0198 (4)
C18B	0.18778 (13)	0.05575 (11)	0.59663 (5)	0.0195 (4)
C19B	0.24019 (13)	0.03642 (10)	0.62914 (5)	0.0179 (4)
C20B	0.32731 (13)	0.01328 (10)	0.62840 (5)	0.0188 (4)
H20B	0.3473	−0.0076	0.6062	0.023*
C21B	0.61866 (14)	0.04529 (13)	0.69402 (6)	0.0276 (5)
H21D	0.6498	0.0345	0.6713	0.041*
H21E	0.6380	0.0112	0.7134	0.041*
H21F	0.6329	0.0947	0.7020	0.041*
C22B	0.45937 (14)	0.10693 (13)	0.83685 (5)	0.0281 (5)
H22D	0.4355	0.1158	0.8613	0.042*
H22E	0.4819	0.1524	0.8268	0.042*
H22F	0.5083	0.0718	0.8390	0.042*
C23B	−0.12356 (14)	0.07766 (12)	0.72739 (6)	0.0261 (4)
H23D	−0.1563	0.0615	0.7488	0.039*
H23E	−0.1459	0.0518	0.7053	0.039*
H23F	−0.1324	0.1298	0.7239	0.039*
C24B	0.04276 (15)	0.12232 (13)	0.58325 (5)	0.0285 (5)
H24D	0.0696	0.1342	0.5597	0.043*
H24E	0.0222	0.1668	0.5949	0.043*
H24F	−0.0081	0.0897	0.5788	0.043*
C25B	0.52755 (14)	−0.00583 (11)	0.61999 (5)	0.0226 (4)
H25C	0.4896	−0.0405	0.6057	0.027*
H25D	0.5850	−0.0300	0.6264	0.027*
C26B	0.54523 (14)	0.06032 (11)	0.59618 (5)	0.0241 (4)
H26C	0.4872	0.0824	0.5886	0.029*
H26D	0.5790	0.0963	0.6113	0.029*
C27B	0.59727 (14)	0.04446 (12)	0.56167 (5)	0.0254 (4)
H27C	0.6528	0.0180	0.5687	0.030*
H27D	0.5608	0.0131	0.5449	0.030*
C28B	0.62116 (16)	0.11358 (12)	0.54154 (6)	0.0301 (5)
H28C	0.6513	0.1468	0.5594	0.036*
H28D	0.5650	0.1372	0.5327	0.036*
C29B	0.68123 (17)	0.10393 (13)	0.50880 (6)	0.0351 (5)
H29C	0.6544	0.0672	0.4919	0.042*
H29D	0.6839	0.1501	0.4951	0.042*
C30B	0.77516 (17)	0.08082 (15)	0.52000 (7)	0.0416 (6)
H30D	0.8008	0.1153	0.5380	0.062*
H30E	0.8119	0.0796	0.4982	0.062*
H30F	0.7736	0.0326	0.5311	0.062*
C31B	0.27658 (14)	0.04447 (11)	0.86180 (5)	0.0227 (4)
H31C	0.3294	0.0396	0.8788	0.027*
H31D	0.2407	−0.0003	0.8636	0.027*
C32B	0.22025 (14)	0.10880 (11)	0.87401 (5)	0.0233 (4)
H32C	0.2577	0.1529	0.8740	0.028*
H32D	0.1702	0.1160	0.8558	0.028*
C33B	0.18219 (15)	0.09921 (12)	0.91229 (6)	0.0284 (5)
H33C	0.2324	0.0941	0.9307	0.034*
H33D	0.1484	0.1433	0.9186	0.034*
C34B	0.12094 (15)	0.03394 (12)	0.91511 (6)	0.0287 (5)
H34C	0.0768	0.0349	0.8941	0.034*
H34D	0.1571	−0.0105	0.9128	0.034*
C35B	0.07114 (18)	0.03022 (14)	0.95076 (6)	0.0387 (6)
H35C	0.0313	0.0728	0.9524	0.046*
H35D	0.1147	0.0320	0.9719	0.046*
C36B	0.01579 (19)	−0.03837 (15)	0.95303 (7)	0.0465 (7)
H36D	−0.0261	−0.0410	0.9317	0.070*
H36E	−0.0177	−0.0378	0.9758	0.070*
H36F	0.0555	−0.0805	0.9531	0.070*
C37B	−0.03796 (13)	0.01538 (10)	0.80004 (5)	0.0195 (4)
H37C	−0.0035	−0.0230	0.8133	0.023*
H37D	−0.0973	−0.0048	0.7929	0.023*
C38B	−0.05079 (13)	0.07882 (10)	0.82638 (5)	0.0196 (4)
H38C	0.0085	0.0963	0.8355	0.024*
H38D	−0.0808	0.1190	0.8128	0.024*
C39B	−0.10624 (14)	0.05793 (11)	0.85913 (5)	0.0233 (4)
H39C	−0.1649	0.0393	0.8499	0.028*
H39D	−0.0755	0.0185	0.8730	0.028*
C40B	−0.12124 (17)	0.12091 (14)	0.88513 (6)	0.0357 (6)
H40C	−0.1481	0.1614	0.8707	0.043*
H40D	−0.0624	0.1375	0.8952	0.043*
C41B	−0.1810 (2)	0.10425 (17)	0.91721 (7)	0.0494 (7)
H41C	−0.1547	0.0633	0.9315	0.059*
H41D	−0.1815	0.1468	0.9338	0.059*
C42B	−0.2767 (2)	0.08539 (15)	0.90568 (8)	0.0503 (8)
H42D	−0.3041	0.1263	0.8923	0.075*
H42E	−0.3107	0.0749	0.9277	0.075*
H42F	−0.2771	0.0428	0.8896	0.075*
C43B	0.22199 (14)	0.05244 (11)	0.55814 (5)	0.0225 (4)
H43C	0.1706	0.0485	0.5403	0.027*
H43D	0.2592	0.0085	0.5557	0.027*
C44B	0.27755 (15)	0.11899 (12)	0.54872 (5)	0.0261 (4)
H44C	0.2372	0.1613	0.5463	0.031*
H44D	0.3208	0.1287	0.5694	0.031*
C45B	0.32878 (16)	0.11149 (13)	0.51330 (6)	0.0309 (5)
H45C	0.3719	0.0711	0.5162	0.037*
H45D	0.2862	0.0992	0.4927	0.037*
C46B	0.37894 (16)	0.17969 (13)	0.50350 (6)	0.0339 (5)
H46C	0.4180	0.1938	0.5249	0.041*
H46D	0.3351	0.2191	0.4991	0.041*
C47B	0.43578 (17)	0.17272 (16)	0.46988 (7)	0.0433 (6)
H47C	0.3966	0.1613	0.4481	0.052*
H47D	0.4781	0.1320	0.4737	0.052*
C48B	0.4884 (2)	0.24151 (18)	0.46227 (9)	0.0676 (10)
H48D	0.4470	0.2823	0.4592	0.101*
H48E	0.5216	0.2353	0.4397	0.101*
H48F	0.5305	0.2511	0.4830	0.101*
C49B	0.54362 (13)	0.09633 (10)	0.76420 (5)	0.0171 (4)
C50B	0.59825 (14)	0.04458 (11)	0.78099 (5)	0.0220 (4)
H50B	0.5784	−0.0042	0.7819	0.026*
C51B	0.68042 (14)	0.06232 (12)	0.79632 (6)	0.0263 (4)
H51B	0.7171	0.0261	0.8077	0.032*
C52B	0.70969 (14)	0.13331 (12)	0.79518 (6)	0.0285 (5)
H52B	0.7661	0.1462	0.8061	0.034*
C53B	0.65616 (15)	0.18549 (12)	0.77801 (6)	0.0297 (5)
H53B	0.6763	0.2341	0.7769	0.036*
C54B	0.57382 (14)	0.16704 (11)	0.76250 (6)	0.0252 (4)
H54B	0.5377	0.2029	0.7506	0.030*
C55B	−0.04548 (13)	0.11167 (10)	0.65556 (5)	0.0173 (4)
C56B	−0.07687 (14)	0.18188 (11)	0.66012 (6)	0.0251 (4)
H56B	−0.0398	0.2170	0.6722	0.030*
C57B	−0.16192 (16)	0.20071 (12)	0.64711 (6)	0.0320 (5)
H57B	−0.1832	0.2486	0.6504	0.038*
C58B	−0.21577 (15)	0.15004 (13)	0.62942 (6)	0.0320 (5)
H58B	−0.2742	0.1630	0.6207	0.038*
C59B	−0.18464 (15)	0.08028 (12)	0.62439 (6)	0.0293 (5)
H59B	−0.2215	0.0455	0.6120	0.035*
C60B	−0.10028 (14)	0.06153 (11)	0.63735 (5)	0.0217 (4)
H60B	−0.0792	0.0137	0.6338	0.026*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ni1A	0.01004 (12)	0.01601 (12)	0.01531 (11)	−0.00039 (9)	0.00297 (8)	0.00008 (9)
N1A	0.0151 (8)	0.0161 (8)	0.0174 (7)	−0.0020 (6)	0.0022 (6)	−0.0003 (6)
N2A	0.0129 (8)	0.0165 (8)	0.0174 (7)	−0.0016 (6)	0.0036 (6)	−0.0002 (6)
N3A	0.0126 (8)	0.0167 (8)	0.0181 (7)	0.0008 (6)	0.0023 (6)	0.0006 (6)
N4A	0.0138 (8)	0.0152 (8)	0.0184 (7)	0.0010 (6)	0.0038 (6)	0.0002 (6)
C1A	0.0145 (10)	0.0151 (9)	0.0212 (9)	−0.0016 (7)	0.0050 (7)	−0.0018 (7)
C2A	0.0169 (10)	0.0168 (9)	0.0222 (9)	−0.0040 (7)	0.0075 (7)	−0.0036 (7)
C3A	0.0139 (9)	0.0189 (9)	0.0220 (9)	−0.0032 (7)	0.0046 (7)	−0.0031 (7)
C4A	0.0122 (9)	0.0169 (9)	0.0204 (8)	−0.0015 (7)	0.0028 (7)	−0.0037 (7)
C5A	0.0134 (9)	0.0143 (9)	0.0205 (8)	−0.0008 (7)	0.0017 (7)	−0.0019 (7)
C6A	0.0135 (9)	0.0166 (9)	0.0198 (8)	−0.0011 (7)	0.0013 (7)	0.0001 (7)
C7A	0.0155 (10)	0.0215 (10)	0.0189 (9)	−0.0028 (7)	0.0019 (7)	0.0003 (7)
C8A	0.0159 (10)	0.0209 (10)	0.0196 (8)	−0.0038 (7)	0.0025 (7)	−0.0019 (7)
C9A	0.0159 (9)	0.0157 (9)	0.0193 (8)	−0.0022 (7)	0.0029 (7)	−0.0001 (7)
C10A	0.0169 (10)	0.0193 (9)	0.0174 (8)	0.0007 (7)	0.0040 (7)	−0.0017 (7)
C11A	0.0136 (9)	0.0159 (9)	0.0190 (8)	0.0025 (7)	0.0049 (7)	0.0025 (7)
C12A	0.0136 (9)	0.0168 (9)	0.0216 (8)	0.0023 (7)	0.0047 (7)	0.0047 (7)
C13A	0.0145 (9)	0.0168 (9)	0.0217 (9)	0.0022 (7)	0.0050 (7)	0.0041 (7)
C14A	0.0122 (9)	0.0133 (9)	0.0207 (8)	0.0007 (6)	0.0015 (7)	0.0033 (7)
C15A	0.0131 (9)	0.0150 (9)	0.0224 (9)	0.0016 (7)	−0.0006 (7)	0.0032 (7)
C16A	0.0160 (10)	0.0175 (9)	0.0189 (8)	0.0030 (7)	0.0013 (7)	0.0003 (7)
C17A	0.0173 (10)	0.0225 (10)	0.0184 (8)	0.0032 (7)	0.0011 (7)	−0.0011 (7)
C18A	0.0180 (10)	0.0243 (10)	0.0179 (8)	0.0032 (8)	0.0024 (7)	0.0007 (7)
C19A	0.0175 (10)	0.0160 (9)	0.0199 (8)	0.0021 (7)	0.0021 (7)	0.0017 (7)
C20A	0.0181 (10)	0.0180 (9)	0.0168 (8)	0.0008 (7)	0.0061 (7)	0.0021 (7)
C21A	0.0123 (10)	0.0490 (14)	0.0275 (10)	−0.0022 (9)	0.0063 (8)	0.0022 (9)
C22A	0.0166 (10)	0.0401 (13)	0.0197 (9)	0.0017 (9)	0.0002 (7)	0.0030 (8)
C23A	0.0144 (10)	0.0434 (13)	0.0252 (10)	−0.0032 (9)	0.0041 (8)	−0.0012 (9)
C24A	0.0222 (11)	0.0379 (13)	0.0222 (9)	−0.0023 (9)	0.0018 (8)	−0.0076 (9)
C25A	0.0175 (10)	0.0242 (10)	0.0229 (9)	−0.0055 (8)	0.0068 (7)	0.0015 (7)
C26A	0.0237 (11)	0.0262 (11)	0.0231 (9)	0.0011 (8)	0.0068 (8)	0.0002 (8)
C27A	0.0229 (11)	0.0326 (12)	0.0227 (9)	0.0020 (9)	0.0061 (8)	0.0013 (8)
C28A	0.0376 (15)	0.0430 (14)	0.0280 (11)	0.0098 (11)	0.0082 (10)	−0.0040 (10)
C29A	0.0399 (16)	0.072 (2)	0.0249 (11)	0.0057 (13)	0.0114 (10)	−0.0085 (11)
C30A	0.048 (2)	0.115 (3)	0.0419 (15)	−0.0192 (19)	0.0251 (14)	−0.0222 (17)
C31A	0.0206 (10)	0.0263 (11)	0.0178 (8)	−0.0026 (8)	0.0032 (7)	−0.0027 (8)
C32A	0.0221 (11)	0.0238 (10)	0.0240 (9)	−0.0007 (8)	0.0076 (8)	−0.0006 (8)
C33A	0.0241 (12)	0.0324 (12)	0.0250 (10)	0.0008 (9)	0.0083 (8)	0.0042 (8)
C34A	0.0245 (12)	0.0341 (12)	0.0258 (10)	0.0006 (9)	0.0072 (8)	−0.0009 (9)
C35A	0.0277 (13)	0.0566 (16)	0.0288 (11)	−0.0037 (11)	0.0106 (9)	−0.0079 (10)
C36A	0.0385 (17)	0.070 (2)	0.0489 (15)	0.0050 (14)	0.0159 (13)	−0.0220 (14)
C37A	0.0149 (10)	0.0216 (10)	0.0226 (9)	0.0045 (7)	0.0050 (7)	0.0014 (7)
C38A	0.0155 (10)	0.0191 (9)	0.0228 (9)	0.0003 (7)	0.0036 (7)	0.0014 (7)
C39A	0.0206 (10)	0.0250 (10)	0.0215 (9)	0.0000 (8)	0.0036 (7)	0.0010 (8)
C40A	0.0329 (13)	0.0337 (12)	0.0268 (10)	0.0006 (10)	0.0070 (9)	0.0073 (9)
C41A	0.0547 (18)	0.0476 (15)	0.0249 (11)	0.0048 (13)	0.0184 (11)	0.0071 (10)
C42A	0.0442 (17)	0.0384 (14)	0.0481 (14)	−0.0007 (12)	0.0270 (12)	0.0013 (11)
C43A	0.0203 (10)	0.0370 (12)	0.0147 (8)	0.0006 (9)	0.0030 (7)	0.0010 (8)
C44A	0.0282 (12)	0.0358 (12)	0.0247 (10)	−0.0011 (9)	0.0087 (9)	−0.0051 (9)
C45A	0.0355 (14)	0.0414 (14)	0.0277 (11)	−0.0026 (11)	0.0111 (10)	−0.0068 (10)
C46A	0.0335 (13)	0.0374 (13)	0.0283 (11)	−0.0016 (10)	0.0055 (9)	−0.0001 (9)
C47A	0.0288 (13)	0.0427 (14)	0.0331 (11)	0.0023 (10)	0.0082 (9)	0.0054 (10)
C48A	0.0452 (18)	0.0578 (18)	0.0441 (15)	−0.0063 (13)	0.0106 (12)	0.0149 (13)
C49A	0.0123 (9)	0.0188 (9)	0.0183 (8)	0.0002 (7)	0.0027 (7)	−0.0004 (7)
C50A	0.0176 (10)	0.0201 (10)	0.0245 (9)	−0.0008 (7)	0.0021 (7)	−0.0034 (8)
C51A	0.0156 (10)	0.0316 (12)	0.0283 (10)	−0.0044 (8)	−0.0010 (8)	−0.0023 (8)
C52A	0.0149 (11)	0.0395 (13)	0.0358 (11)	0.0034 (9)	−0.0018 (8)	0.0083 (10)
C53A	0.0246 (12)	0.0234 (11)	0.0424 (12)	0.0080 (9)	0.0003 (9)	0.0041 (9)
C54A	0.0209 (11)	0.0167 (10)	0.0339 (11)	−0.0003 (8)	0.0006 (8)	0.0000 (8)
C55A	0.0152 (9)	0.0178 (9)	0.0195 (8)	−0.0014 (7)	0.0010 (7)	−0.0015 (7)
C56A	0.0225 (11)	0.0183 (10)	0.0240 (9)	0.0005 (8)	−0.0022 (8)	0.0005 (7)
C57A	0.0204 (11)	0.0269 (11)	0.0295 (10)	0.0041 (8)	−0.0057 (8)	−0.0006 (8)
C58A	0.0165 (11)	0.0338 (12)	0.0363 (11)	−0.0029 (9)	−0.0029 (9)	−0.0066 (9)
C59A	0.0260 (12)	0.0237 (11)	0.0399 (12)	−0.0082 (9)	−0.0036 (9)	0.0003 (9)
C60A	0.0199 (11)	0.0183 (10)	0.0335 (11)	0.0000 (8)	−0.0026 (8)	0.0037 (8)
Ni1B	0.01011 (12)	0.01534 (12)	0.01563 (11)	0.00036 (9)	0.00366 (8)	0.00004 (9)
N1B	0.0136 (8)	0.0161 (8)	0.0178 (7)	0.0016 (6)	0.0046 (6)	0.0014 (6)
N2B	0.0125 (8)	0.0169 (8)	0.0175 (7)	0.0001 (6)	0.0038 (6)	−0.0002 (6)
N3B	0.0126 (8)	0.0162 (8)	0.0170 (7)	−0.0013 (6)	0.0036 (6)	−0.0013 (6)
N4B	0.0145 (8)	0.0168 (8)	0.0166 (7)	−0.0005 (6)	0.0039 (6)	−0.0013 (6)
C1B	0.0154 (10)	0.0153 (9)	0.0203 (8)	0.0013 (7)	0.0063 (7)	0.0013 (7)
C2B	0.0132 (9)	0.0188 (9)	0.0235 (9)	0.0034 (7)	0.0075 (7)	0.0028 (7)
C3B	0.0142 (10)	0.0192 (10)	0.0258 (9)	0.0031 (7)	0.0075 (7)	0.0041 (7)
C4B	0.0136 (9)	0.0140 (9)	0.0221 (8)	0.0016 (7)	0.0047 (7)	0.0042 (7)
C5B	0.0121 (9)	0.0166 (9)	0.0214 (9)	0.0012 (7)	0.0027 (7)	0.0022 (7)
C6B	0.0138 (9)	0.0171 (9)	0.0192 (8)	0.0006 (7)	0.0022 (7)	0.0023 (7)
C7B	0.0132 (9)	0.0214 (10)	0.0196 (8)	0.0015 (7)	0.0010 (7)	−0.0007 (7)
C8B	0.0152 (9)	0.0211 (10)	0.0189 (8)	0.0048 (7)	0.0030 (7)	0.0012 (7)
C9B	0.0138 (9)	0.0155 (9)	0.0199 (8)	0.0020 (7)	0.0033 (7)	0.0011 (7)
C10B	0.0147 (9)	0.0172 (9)	0.0189 (8)	−0.0008 (7)	0.0045 (7)	0.0009 (7)
C11B	0.0110 (9)	0.0155 (9)	0.0192 (8)	−0.0023 (6)	0.0035 (7)	−0.0015 (7)
C12B	0.0129 (9)	0.0167 (9)	0.0212 (8)	−0.0018 (7)	0.0048 (7)	−0.0043 (7)
C13B	0.0116 (9)	0.0202 (10)	0.0223 (9)	−0.0016 (7)	0.0032 (7)	−0.0049 (7)
C14B	0.0142 (9)	0.0162 (9)	0.0196 (8)	0.0007 (7)	0.0034 (7)	−0.0036 (7)
C15B	0.0126 (9)	0.0132 (9)	0.0221 (9)	−0.0004 (7)	0.0012 (7)	−0.0019 (7)
C16B	0.0140 (9)	0.0167 (9)	0.0196 (8)	−0.0006 (7)	0.0021 (7)	−0.0003 (7)
C17B	0.0164 (10)	0.0236 (10)	0.0195 (9)	−0.0024 (7)	0.0013 (7)	−0.0004 (7)
C18B	0.0186 (10)	0.0230 (10)	0.0169 (8)	−0.0032 (7)	0.0028 (7)	−0.0005 (7)
C19B	0.0155 (10)	0.0179 (9)	0.0205 (9)	−0.0022 (7)	0.0034 (7)	−0.0029 (7)
C20B	0.0177 (10)	0.0190 (9)	0.0200 (8)	0.0013 (7)	0.0065 (7)	−0.0023 (7)
C21B	0.0133 (10)	0.0402 (13)	0.0297 (10)	−0.0004 (9)	0.0064 (8)	−0.0063 (9)
C22B	0.0183 (11)	0.0432 (13)	0.0227 (10)	−0.0028 (9)	−0.0005 (8)	−0.0027 (9)
C23B	0.0125 (10)	0.0393 (13)	0.0266 (10)	0.0044 (8)	0.0034 (8)	0.0013 (9)
C24B	0.0208 (11)	0.0427 (13)	0.0219 (9)	0.0045 (9)	0.0012 (8)	0.0072 (9)
C25B	0.0174 (10)	0.0264 (11)	0.0247 (9)	0.0041 (8)	0.0095 (8)	−0.0010 (8)
C26B	0.0198 (11)	0.0275 (11)	0.0257 (9)	0.0019 (8)	0.0092 (8)	−0.0006 (8)
C27B	0.0228 (11)	0.0311 (11)	0.0227 (9)	0.0004 (9)	0.0090 (8)	−0.0012 (8)
C28B	0.0305 (13)	0.0348 (12)	0.0255 (10)	0.0016 (9)	0.0101 (9)	0.0033 (9)
C29B	0.0399 (15)	0.0403 (14)	0.0259 (11)	−0.0040 (11)	0.0142 (10)	0.0027 (9)
C30B	0.0318 (15)	0.0563 (17)	0.0379 (13)	−0.0038 (12)	0.0177 (11)	−0.0015 (11)
C31B	0.0213 (11)	0.0259 (11)	0.0212 (9)	0.0027 (8)	0.0033 (8)	0.0003 (8)
C32B	0.0194 (11)	0.0242 (11)	0.0268 (10)	−0.0021 (8)	0.0082 (8)	−0.0036 (8)
C33B	0.0266 (12)	0.0329 (12)	0.0263 (10)	−0.0049 (9)	0.0103 (9)	−0.0091 (9)
C34B	0.0269 (12)	0.0327 (12)	0.0269 (10)	−0.0042 (9)	0.0087 (9)	−0.0032 (9)
C35B	0.0370 (15)	0.0485 (16)	0.0318 (12)	−0.0110 (11)	0.0178 (10)	−0.0079 (10)
C36B	0.0488 (18)	0.0551 (17)	0.0368 (13)	−0.0223 (13)	0.0188 (12)	−0.0018 (12)
C37B	0.0149 (10)	0.0222 (10)	0.0217 (9)	−0.0034 (7)	0.0059 (7)	−0.0013 (7)
C38B	0.0165 (10)	0.0224 (10)	0.0203 (9)	−0.0010 (7)	0.0046 (7)	−0.0012 (7)
C39B	0.0192 (10)	0.0302 (11)	0.0210 (9)	−0.0013 (8)	0.0064 (7)	−0.0011 (8)
C40B	0.0321 (14)	0.0451 (14)	0.0306 (11)	−0.0036 (10)	0.0125 (10)	−0.0127 (10)
C41B	0.0496 (18)	0.0647 (19)	0.0353 (13)	−0.0031 (14)	0.0228 (12)	−0.0152 (12)
C42B	0.0512 (19)	0.0439 (16)	0.0581 (17)	−0.0090 (13)	0.0343 (14)	−0.0141 (13)
C43B	0.0207 (10)	0.0318 (11)	0.0153 (8)	−0.0012 (8)	0.0036 (7)	−0.0022 (8)
C44B	0.0266 (12)	0.0307 (12)	0.0214 (9)	0.0004 (9)	0.0076 (8)	0.0003 (8)
C45B	0.0271 (12)	0.0428 (14)	0.0232 (10)	−0.0001 (10)	0.0087 (8)	0.0002 (9)
C46B	0.0280 (13)	0.0424 (14)	0.0317 (11)	0.0028 (10)	0.0075 (9)	0.0102 (10)
C47B	0.0279 (14)	0.0706 (19)	0.0320 (12)	−0.0006 (12)	0.0103 (10)	0.0139 (12)
C48B	0.048 (2)	0.075 (2)	0.082 (2)	0.0077 (16)	0.0328 (17)	0.0425 (19)
C49B	0.0128 (9)	0.0172 (9)	0.0216 (9)	0.0011 (7)	0.0036 (7)	0.0028 (7)
C50B	0.0177 (10)	0.0180 (10)	0.0304 (10)	−0.0004 (8)	0.0014 (8)	0.0048 (8)
C51B	0.0161 (10)	0.0274 (11)	0.0352 (11)	0.0042 (8)	−0.0011 (8)	0.0050 (9)
C52B	0.0156 (10)	0.0339 (12)	0.0357 (11)	−0.0039 (9)	−0.0025 (8)	−0.0035 (9)
C53B	0.0235 (12)	0.0226 (11)	0.0428 (12)	−0.0047 (8)	−0.0014 (9)	−0.0014 (9)
C54B	0.0208 (11)	0.0196 (10)	0.0352 (11)	−0.0003 (8)	−0.0001 (8)	0.0037 (8)
C55B	0.0139 (9)	0.0184 (9)	0.0196 (8)	0.0016 (7)	0.0020 (7)	0.0003 (7)
C56B	0.0224 (11)	0.0182 (10)	0.0344 (11)	0.0027 (8)	−0.0015 (8)	−0.0023 (8)
C57B	0.0288 (13)	0.0258 (12)	0.0413 (12)	0.0085 (9)	0.0004 (10)	0.0040 (9)
C58B	0.0191 (11)	0.0388 (14)	0.0379 (12)	0.0034 (9)	−0.0040 (9)	0.0098 (10)
C59B	0.0229 (12)	0.0342 (12)	0.0302 (11)	−0.0063 (9)	−0.0071 (9)	0.0035 (9)
C60B	0.0209 (11)	0.0205 (10)	0.0237 (9)	−0.0017 (8)	−0.0009 (8)	−0.0003 (7)

Geometric parameters (Å, º) top

Ni1A—N3A	1.9096 (16)	Ni1B—N3B	1.9078 (15)
Ni1A—N1A	1.9105 (16)	Ni1B—N2B	1.9133 (15)
Ni1A—N4A	1.9159 (15)	Ni1B—N1B	1.9156 (15)
Ni1A—N2A	1.9173 (15)	Ni1B—N4B	1.9176 (15)
N1A—C1A	1.375 (2)	N1B—C1B	1.374 (2)
N1A—C4A	1.380 (2)	N1B—C4B	1.382 (2)
N2A—C9A	1.372 (2)	N2B—C9B	1.371 (2)
N2A—C6A	1.381 (2)	N2B—C6B	1.389 (2)
N3A—C11A	1.376 (2)	N3B—C11B	1.375 (2)
N3A—C14A	1.384 (2)	N3B—C14B	1.386 (2)
N4A—C19A	1.372 (2)	N4B—C19B	1.372 (2)
N4A—C16A	1.384 (2)	N4B—C16B	1.381 (2)
C1A—C20A	1.374 (3)	C1B—C20B	1.380 (3)
C1A—C2A	1.434 (3)	C1B—C2B	1.428 (3)
C2A—C3A	1.359 (3)	C2B—C3B	1.357 (3)
C2A—C25A	1.497 (2)	C2B—C25B	1.498 (2)
C3A—C4A	1.455 (2)	C3B—C4B	1.459 (2)
C3A—C21A	1.500 (3)	C3B—C21B	1.494 (3)
C4A—C5A	1.403 (2)	C4B—C5B	1.398 (2)
C5A—C6A	1.393 (2)	C5B—C6B	1.393 (2)
C5A—C49A	1.479 (3)	C5B—C49B	1.490 (3)
C6A—C7A	1.467 (2)	C6B—C7B	1.460 (2)
C7A—C8A	1.359 (3)	C7B—C8B	1.355 (3)
C7A—C22A	1.495 (3)	C7B—C22B	1.501 (3)
C8A—C9A	1.439 (3)	C8B—C9B	1.434 (3)
C8A—C31A	1.507 (2)	C8B—C31B	1.498 (2)
C9A—C10A	1.372 (3)	C9B—C10B	1.375 (3)
C10A—C11A	1.374 (3)	C10B—C11B	1.375 (3)
C10A—H10	0.9500	C10B—H10B	0.950
C11A—C12A	1.429 (3)	C11B—C12B	1.432 (3)
C12A—C13A	1.361 (3)	C12B—C13B	1.362 (3)
C12A—C37A	1.495 (2)	C12B—C37B	1.494 (2)
C13A—C14A	1.464 (2)	C13B—C14B	1.464 (2)
C13A—C23A	1.489 (3)	C13B—C23B	1.496 (3)
C14A—C15A	1.393 (2)	C14B—C15B	1.399 (2)
C15A—C16A	1.395 (3)	C15B—C16B	1.393 (2)
C15A—C55A	1.484 (3)	C15B—C55B	1.485 (3)
C16A—C17A	1.459 (2)	C16B—C17B	1.463 (2)
C17A—C18A	1.358 (3)	C17B—C18B	1.350 (3)
C17A—C24A	1.497 (3)	C17B—C24B	1.509 (3)
C18A—C19A	1.439 (3)	C18B—C19B	1.438 (3)
C18A—C43A	1.508 (2)	C18B—C43B	1.505 (2)
C19A—C20A	1.371 (3)	C19B—C20B	1.373 (3)
C20A—H20A	0.950	C20B—H20B	0.950
C21A—H21A	0.980	C21B—H21D	0.980
C21A—H21B	0.980	C21B—H21E	0.980
C21A—H21C	0.980	C21B—H21F	0.980
C22A—H22A	0.980	C22B—H22D	0.980
C22A—H22B	0.980	C22B—H22E	0.980
C22A—H22C	0.980	C22B—H22F	0.980
C23A—H23A	0.980	C23B—H23D	0.980
C23A—H23B	0.980	C23B—H23E	0.980
C23A—H23C	0.980	C23B—H23F	0.980
C24A—H24A	0.980	C24B—H24D	0.980
C24A—H24B	0.980	C24B—H24E	0.980
C24A—H24C	0.980	C24B—H24F	0.980
C25A—C26A	1.530 (3)	C25B—C26B	1.526 (3)
C25A—H25A	0.990	C25B—H25C	0.990
C25A—H25B	0.990	C25B—H25D	0.990
C26A—C27A	1.521 (3)	C26B—C27B	1.526 (2)
C26A—H26A	0.990	C26B—H26C	0.990
C26A—H26B	0.990	C26B—H26D	0.990
C27A—C28A	1.517 (3)	C27B—C28B	1.521 (3)
C27A—H27A	0.990	C27B—H27C	0.990
C27A—H27B	0.990	C27B—H27D	0.990
C28A—C29A	1.529 (3)	C28B—C29B	1.525 (3)
C28A—H28A	0.990	C28B—H28C	0.990
C28A—H28B	0.990	C28B—H28D	0.990
C29A—C30A	1.503 (4)	C29B—C30B	1.511 (4)
C29A—H29A	0.990	C29B—H29C	0.990
C29A—H29B	0.990	C29B—H29D	0.990
C30A—H30A	0.980	C30B—H30D	0.980
C30A—H30B	0.980	C30B—H30E	0.980
C30A—H30C	0.980	C30B—H30F	0.980
C31A—C32A	1.528 (3)	C31B—C32B	1.532 (3)
C31A—H31A	0.990	C31B—H31C	0.990
C31A—H31B	0.990	C31B—H31D	0.990
C32A—C33A	1.523 (3)	C32B—C33B	1.529 (3)
C32A—H32A	0.990	C32B—H32C	0.990
C32A—H32B	0.990	C32B—H32D	0.990
C33A—C34A	1.515 (3)	C33B—C34B	1.521 (3)
C33A—H33A	0.990	C33B—H33C	0.990
C33A—H33B	0.990	C33B—H33D	0.990
C34A—C35A	1.526 (3)	C34B—C35B	1.516 (3)
C34A—H34A	0.990	C34B—H34C	0.990
C34A—H34B	0.990	C34B—H34D	0.990
C35A—C36A	1.516 (4)	C35B—C36B	1.519 (3)
C35A—H35A	0.990	C35B—H35C	0.990
C35A—H35B	0.990	C35B—H35D	0.990
C36A—H36A	0.980	C36B—H36D	0.980
C36A—H36B	0.980	C36B—H36E	0.980
C36A—H36C	0.980	C36B—H36F	0.980
C37A—C38A	1.530 (3)	C37B—C38B	1.529 (3)
C37A—H37A	0.990	C37B—H37C	0.990
C37A—H37B	0.990	C37B—H37D	0.990
C38A—C39A	1.521 (3)	C38B—C39B	1.523 (2)
C38A—H38A	0.990	C38B—H38C	0.990
C38A—H38B	0.990	C38B—H38D	0.990
C39A—C40A	1.519 (3)	C39B—C40B	1.520 (3)
C39A—H39A	0.990	C39B—H39C	0.990
C39A—H39B	0.990	C39B—H39D	0.990
C40A—C41A	1.537 (3)	C40B—C41B	1.523 (3)
C40A—H40A	0.990	C40B—H40C	0.990
C40A—H40B	0.990	C40B—H40D	0.990
C41A—C42A	1.512 (4)	C41B—C42B	1.519 (4)
C41A—H41A	0.990	C41B—H41C	0.990
C41A—H41B	0.990	C41B—H41D	0.990
C42A—H42A	0.980	C42B—H42D	0.980
C42A—H42B	0.980	C42B—H42E	0.980
C42A—H42C	0.980	C42B—H42F	0.980
C43A—C44A	1.534 (3)	C43B—C44B	1.531 (3)
C43A—H43A	0.990	C43B—H43C	0.990
C43A—H43B	0.990	C43B—H43D	0.990
C44A—C45A	1.527 (3)	C44B—C45B	1.526 (3)
C44A—H44A	0.990	C44B—H44C	0.990
C44A—H44B	0.990	C44B—H44D	0.990
C45A—C46A	1.511 (3)	C45B—C46B	1.516 (3)
C45A—H45A	0.990	C45B—H45C	0.990
C45A—H45B	0.990	C45B—H45D	0.990
C46A—C47A	1.531 (3)	C46B—C47B	1.517 (3)
C46A—H46A	0.990	C46B—H46C	0.990
C46A—H46B	0.990	C46B—H46D	0.990
C47A—C48A	1.510 (3)	C47B—C48B	1.526 (4)
C47A—H47A	0.990	C47B—H47C	0.990
C47A—H47B	0.990	C47B—H47D	0.990
C48A—H48A	0.980	C48B—H48D	0.980
C48A—H48B	0.980	C48B—H48E	0.980
C48A—H48C	0.980	C48B—H48F	0.980
C49A—C54A	1.389 (3)	C49B—C50B	1.385 (3)
C49A—C50A	1.392 (3)	C49B—C54B	1.386 (3)
C50A—C51A	1.379 (3)	C50B—C51B	1.371 (3)
C50A—H50A	0.950	C50B—H50B	0.950
C51A—C52A	1.382 (3)	C51B—C52B	1.385 (3)
C51A—H51A	0.950	C51B—H51B	0.950
C52A—C53A	1.373 (3)	C52B—C53B	1.387 (3)
C52A—H52A	0.950	C52B—H52B	0.950
C53A—C54A	1.385 (3)	C53B—C54B	1.379 (3)
C53A—H53A	0.950	C53B—H53B	0.950
C54A—H54A	0.950	C54B—H54B	0.950
C55A—C60A	1.388 (3)	C55B—C60B	1.389 (3)
C55A—C56A	1.397 (3)	C55B—C56B	1.393 (3)
C56A—C57A	1.388 (3)	C56B—C57B	1.386 (3)
C56A—H56A	0.950	C56B—H56B	0.950
C57A—C58A	1.385 (3)	C57B—C58B	1.379 (3)
C57A—H57A	0.950	C57B—H57B	0.950
C58A—C59A	1.375 (3)	C58B—C59B	1.386 (3)
C58A—H58A	0.950	C58B—H58B	0.950
C59A—C60A	1.381 (3)	C59B—C60B	1.376 (3)
C59A—H59A	0.950	C59B—H59B	0.950
C60A—H60A	0.950	C60B—H60B	0.950

N3A—Ni1A—N1A	178.38 (7)	N3B—Ni1B—N2B	91.63 (6)
N3A—Ni1A—N4A	88.28 (7)	N3B—Ni1B—N1B	178.03 (7)
N1A—Ni1A—N4A	91.82 (7)	N2B—Ni1B—N1B	88.10 (6)
N3A—Ni1A—N2A	91.84 (6)	N3B—Ni1B—N4B	88.31 (7)
N1A—Ni1A—N2A	88.12 (6)	N2B—Ni1B—N4B	177.31 (7)
N4A—Ni1A—N2A	177.91 (7)	N1B—Ni1B—N4B	92.06 (7)
C1A—N1A—C4A	105.59 (15)	C1B—N1B—C4B	105.30 (15)
C1A—N1A—Ni1A	124.85 (13)	C1B—N1B—Ni1B	125.06 (13)
C4A—N1A—Ni1A	129.54 (12)	C4B—N1B—Ni1B	129.60 (12)
C9A—N2A—C6A	105.34 (15)	C9B—N2B—C6B	104.92 (14)
C9A—N2A—Ni1A	125.58 (13)	C9B—N2B—Ni1B	125.97 (13)
C6A—N2A—Ni1A	128.86 (12)	C6B—N2B—Ni1B	128.88 (12)
C11A—N3A—C14A	105.31 (15)	C11B—N3B—C14B	105.30 (14)
C11A—N3A—Ni1A	124.74 (13)	C11B—N3B—Ni1B	124.77 (13)
C14A—N3A—Ni1A	129.81 (12)	C14B—N3B—Ni1B	129.77 (12)
C19A—N4A—C16A	105.12 (15)	C19B—N4B—C16B	104.98 (15)
C19A—N4A—Ni1A	126.07 (13)	C19B—N4B—Ni1B	125.90 (13)
C16A—N4A—Ni1A	128.46 (12)	C16B—N4B—Ni1B	128.64 (12)
C20A—C1A—N1A	125.03 (17)	N1B—C1B—C20B	124.47 (17)
C20A—C1A—C2A	123.28 (17)	N1B—C1B—C2B	111.20 (17)
N1A—C1A—C2A	110.77 (17)	C20B—C1B—C2B	123.39 (17)
C3A—C2A—C1A	107.08 (16)	C3B—C2B—C1B	107.13 (16)
C3A—C2A—C25A	128.19 (18)	C3B—C2B—C25B	127.90 (18)
C1A—C2A—C25A	124.54 (17)	C1B—C2B—C25B	124.57 (18)
C2A—C3A—C4A	106.47 (17)	C2B—C3B—C4B	106.38 (17)
C2A—C3A—C21A	123.45 (17)	C2B—C3B—C21B	123.96 (17)
C4A—C3A—C21A	130.07 (17)	C4B—C3B—C21B	129.66 (18)
N1A—C4A—C5A	123.71 (16)	N1B—C4B—C5B	123.44 (16)
N1A—C4A—C3A	109.96 (15)	N1B—C4B—C3B	109.88 (16)
C5A—C4A—C3A	126.12 (17)	C5B—C4B—C3B	126.58 (18)
C6A—C5A—C4A	121.54 (17)	C6B—C5B—C4B	122.07 (18)
C6A—C5A—C49A	119.23 (16)	C6B—C5B—C49B	118.31 (16)
C4A—C5A—C49A	119.04 (16)	C4B—C5B—C49B	119.34 (16)
N2A—C6A—C5A	123.25 (16)	N2B—C6B—C5B	122.73 (16)
N2A—C6A—C7A	110.13 (15)	N2B—C6B—C7B	109.90 (15)
C5A—C6A—C7A	126.00 (17)	C5B—C6B—C7B	126.65 (17)
C8A—C7A—C6A	105.95 (17)	C8B—C7B—C6B	106.31 (16)
C8A—C7A—C22A	124.02 (17)	C8B—C7B—C22B	123.93 (17)
C6A—C7A—C22A	130.02 (17)	C6B—C7B—C22B	129.74 (17)
C7A—C8A—C9A	107.16 (16)	C7B—C8B—C9B	107.02 (16)
C7A—C8A—C31A	129.03 (18)	C7B—C8B—C31B	128.76 (18)
C9A—C8A—C31A	123.49 (18)	C9B—C8B—C31B	124.04 (18)
N2A—C9A—C10A	124.59 (17)	N2B—C9B—C10B	124.30 (17)
N2A—C9A—C8A	111.14 (17)	N2B—C9B—C8B	111.43 (17)
C10A—C9A—C8A	123.80 (17)	C10B—C9B—C8B	123.77 (16)
C9A—C10A—C11A	123.43 (17)	C9B—C10B—C11B	123.22 (17)
C9A—C10A—H10	118.3	C9B—C10B—H10B	118.4
C11A—C10A—H10	118.3	C11B—C10B—H10B	118.4
C10A—C11A—N3A	124.71 (17)	N3B—C11B—C10B	124.72 (17)
C10A—C11A—C12A	123.13 (16)	N3B—C11B—C12B	111.37 (16)
N3A—C11A—C12A	111.34 (16)	C10B—C11B—C12B	123.05 (16)
C13A—C12A—C11A	107.08 (16)	C13B—C12B—C11B	107.00 (16)
C13A—C12A—C37A	128.48 (18)	C13B—C12B—C37B	128.33 (18)
C11A—C12A—C37A	124.44 (17)	C11B—C12B—C37B	124.57 (17)
C12A—C13A—C14A	106.31 (17)	C12B—C13B—C14B	106.36 (17)
C12A—C13A—C23A	123.43 (17)	C12B—C13B—C23B	123.22 (17)
C14A—C13A—C23A	130.26 (17)	C14B—C13B—C23B	130.42 (17)
N3A—C14A—C15A	123.38 (16)	N3B—C14B—C15B	123.36 (16)
N3A—C14A—C13A	109.85 (15)	N3B—C14B—C13B	109.86 (15)
C15A—C14A—C13A	126.49 (17)	C15B—C14B—C13B	126.47 (18)
C14A—C15A—C16A	122.11 (17)	C16B—C15B—C14B	121.95 (17)
C14A—C15A—C55A	118.65 (16)	C16B—C15B—C55B	119.40 (16)
C16A—C15A—C55A	118.68 (16)	C14B—C15B—C55B	118.16 (16)
N4A—C16A—C15A	123.19 (16)	N4B—C16B—C15B	123.31 (16)
N4A—C16A—C17A	110.04 (16)	N4B—C16B—C17B	109.85 (15)
C15A—C16A—C17A	126.28 (18)	C15B—C16B—C17B	126.51 (18)
C18A—C17A—C16A	106.29 (17)	C18B—C17B—C16B	106.59 (17)
C18A—C17A—C24A	124.53 (17)	C18B—C17B—C24B	124.09 (17)
C16A—C17A—C24A	128.99 (17)	C16B—C17B—C24B	129.22 (17)
C17A—C18A—C19A	106.83 (16)	C17B—C18B—C19B	106.68 (16)
C17A—C18A—C43A	128.23 (18)	C17B—C18B—C43B	128.84 (18)
C19A—C18A—C43A	124.36 (18)	C19B—C18B—C43B	123.83 (18)
C20A—C19A—N4A	124.45 (17)	N4B—C19B—C20B	124.55 (17)
C20A—C19A—C18A	123.77 (17)	N4B—C19B—C18B	111.52 (17)
N4A—C19A—C18A	111.22 (17)	C20B—C19B—C18B	123.50 (17)
C19A—C20A—C1A	123.32 (17)	C19B—C20B—C1B	123.67 (17)
C19A—C20A—H20A	118.3	C19B—C20B—H20B	118.2
C1A—C20A—H20A	118.3	C1B—C20B—H20B	118.2
C3A—C21A—H21A	109.5	C3B—C21B—H21D	109.5
C3A—C21A—H21B	109.5	C3B—C21B—H21E	109.5
H21A—C21A—H21B	109.5	H21D—C21B—H21E	109.5
C3A—C21A—H21C	109.5	C3B—C21B—H21F	109.5
H21A—C21A—H21C	109.5	H21D—C21B—H21F	109.5
H21B—C21A—H21C	109.5	H21E—C21B—H21F	109.5
C7A—C22A—H22A	109.5	C7B—C22B—H22D	109.5
C7A—C22A—H22B	109.5	C7B—C22B—H22E	109.5
H22A—C22A—H22B	109.5	H22D—C22B—H22E	109.5
C7A—C22A—H22C	109.5	C7B—C22B—H22F	109.5
H22A—C22A—H22C	109.5	H22D—C22B—H22F	109.5
H22B—C22A—H22C	109.5	H22E—C22B—H22F	109.5
C13A—C23A—H23A	109.5	C13B—C23B—H23D	109.5
C13A—C23A—H23B	109.5	C13B—C23B—H23E	109.5
H23A—C23A—H23B	109.5	H23D—C23B—H23E	109.5
C13A—C23A—H23C	109.5	C13B—C23B—H23F	109.5
H23A—C23A—H23C	109.5	H23D—C23B—H23F	109.5
H23B—C23A—H23C	109.5	H23E—C23B—H23F	109.5
C17A—C24A—H24A	109.5	C17B—C24B—H24D	109.5
C17A—C24A—H24B	109.5	C17B—C24B—H24E	109.5
H24A—C24A—H24B	109.5	H24D—C24B—H24E	109.5
C17A—C24A—H24C	109.5	C17B—C24B—H24F	109.5
H24A—C24A—H24C	109.5	H24D—C24B—H24F	109.5
H24B—C24A—H24C	109.5	H24E—C24B—H24F	109.5
C2A—C25A—C26A	113.30 (16)	C2B—C25B—C26B	111.89 (16)
C2A—C25A—H25A	108.9	C2B—C25B—H25C	109.2
C26A—C25A—H25A	108.9	C26B—C25B—H25C	109.2
C2A—C25A—H25B	108.9	C2B—C25B—H25D	109.2
C26A—C25A—H25B	108.9	C26B—C25B—H25D	109.2
H25A—C25A—H25B	107.7	H25C—C25B—H25D	107.9
C27A—C26A—C25A	112.20 (17)	C27B—C26B—C25B	114.45 (17)
C27A—C26A—H26A	109.2	C27B—C26B—H26C	108.6
C25A—C26A—H26A	109.2	C25B—C26B—H26C	108.6
C27A—C26A—H26B	109.2	C27B—C26B—H26D	108.6
C25A—C26A—H26B	109.2	C25B—C26B—H26D	108.6
H26A—C26A—H26B	107.9	H26C—C26B—H26D	107.6
C28A—C27A—C26A	114.06 (18)	C28B—C27B—C26B	111.57 (17)
C28A—C27A—H27A	108.7	C28B—C27B—H27C	109.3
C26A—C27A—H27A	108.7	C26B—C27B—H27C	109.3
C28A—C27A—H27B	108.7	C28B—C27B—H27D	109.3
C26A—C27A—H27B	108.7	C26B—C27B—H27D	109.3
H27A—C27A—H27B	107.6	H27C—C27B—H27D	108.0
C27A—C28A—C29A	113.8 (2)	C27B—C28B—C29B	115.49 (19)
C27A—C28A—H28A	108.8	C27B—C28B—H28C	108.4
C29A—C28A—H28A	108.8	C29B—C28B—H28C	108.4
C27A—C28A—H28B	108.8	C27B—C28B—H28D	108.4
C29A—C28A—H28B	108.8	C29B—C28B—H28D	108.4
H28A—C28A—H28B	107.7	H28C—C28B—H28D	107.5
C30A—C29A—C28A	113.4 (2)	C30B—C29B—C28B	113.11 (19)
C30A—C29A—H29A	108.9	C30B—C29B—H29C	109.0
C28A—C29A—H29A	108.9	C28B—C29B—H29C	109.0
C30A—C29A—H29B	108.9	C30B—C29B—H29D	109.0
C28A—C29A—H29B	108.9	C28B—C29B—H29D	109.0
H29A—C29A—H29B	107.7	H29C—C29B—H29D	107.8
C29A—C30A—H30A	109.5	C29B—C30B—H30D	109.5
C29A—C30A—H30B	109.5	C29B—C30B—H30E	109.5
H30A—C30A—H30B	109.5	H30D—C30B—H30E	109.5
C29A—C30A—H30C	109.5	C29B—C30B—H30F	109.5
H30A—C30A—H30C	109.5	H30D—C30B—H30F	109.5
H30B—C30A—H30C	109.5	H30E—C30B—H30F	109.5
C8A—C31A—C32A	112.38 (16)	C8B—C31B—C32B	113.04 (16)
C8A—C31A—H31A	109.1	C8B—C31B—H31C	109.0
C32A—C31A—H31A	109.1	C32B—C31B—H31C	109.0
C8A—C31A—H31B	109.1	C8B—C31B—H31D	109.0
C32A—C31A—H31B	109.1	C32B—C31B—H31D	109.0
H31A—C31A—H31B	107.9	H31C—C31B—H31D	107.8
C33A—C32A—C31A	113.99 (17)	C33B—C32B—C31B	113.50 (17)
C33A—C32A—H32A	108.8	C33B—C32B—H32C	108.9
C31A—C32A—H32A	108.8	C31B—C32B—H32C	108.9
C33A—C32A—H32B	108.8	C33B—C32B—H32D	108.9
C31A—C32A—H32B	108.8	C31B—C32B—H32D	108.9
H32A—C32A—H32B	107.6	H32C—C32B—H32D	107.7
C34A—C33A—C32A	114.19 (17)	C34B—C33B—C32B	113.43 (17)
C34A—C33A—H33A	108.7	C34B—C33B—H33C	108.9
C32A—C33A—H33A	108.7	C32B—C33B—H33C	108.9
C34A—C33A—H33B	108.7	C34B—C33B—H33D	108.9
C32A—C33A—H33B	108.7	C32B—C33B—H33D	108.9
H33A—C33A—H33B	107.6	H33C—C33B—H33D	107.7
C33A—C34A—C35A	113.61 (18)	C35B—C34B—C33B	114.13 (18)
C33A—C34A—H34A	108.8	C35B—C34B—H34C	108.7
C35A—C34A—H34A	108.8	C33B—C34B—H34C	108.7
C33A—C34A—H34B	108.8	C35B—C34B—H34D	108.7
C35A—C34A—H34B	108.8	C33B—C34B—H34D	108.7
H34A—C34A—H34B	107.7	H34C—C34B—H34D	107.6
C36A—C35A—C34A	112.6 (2)	C34B—C35B—C36B	111.69 (19)
C36A—C35A—H35A	109.1	C34B—C35B—H35C	109.3
C34A—C35A—H35A	109.1	C36B—C35B—H35C	109.3
C36A—C35A—H35B	109.1	C34B—C35B—H35D	109.3
C34A—C35A—H35B	109.1	C36B—C35B—H35D	109.3
H35A—C35A—H35B	107.8	H35C—C35B—H35D	107.9
C35A—C36A—H36A	109.5	C35B—C36B—H36D	109.5
C35A—C36A—H36B	109.5	C35B—C36B—H36E	109.5
H36A—C36A—H36B	109.5	H36D—C36B—H36E	109.5
C35A—C36A—H36C	109.5	C35B—C36B—H36F	109.5
H36A—C36A—H36C	109.5	H36D—C36B—H36F	109.5
H36B—C36A—H36C	109.5	H36E—C36B—H36F	109.5
C12A—C37A—C38A	115.33 (16)	C12B—C37B—C38B	114.03 (16)
C12A—C37A—H37A	108.4	C12B—C37B—H37C	108.7
C38A—C37A—H37A	108.4	C38B—C37B—H37C	108.7
C12A—C37A—H37B	108.4	C12B—C37B—H37D	108.7
C38A—C37A—H37B	108.4	C38B—C37B—H37D	108.7
H37A—C37A—H37B	107.5	H37C—C37B—H37D	107.6
C39A—C38A—C37A	110.88 (16)	C39B—C38B—C37B	112.12 (16)
C39A—C38A—H38A	109.5	C39B—C38B—H38C	109.2
C37A—C38A—H38A	109.5	C37B—C38B—H38C	109.2
C39A—C38A—H38B	109.5	C39B—C38B—H38D	109.2
C37A—C38A—H38B	109.5	C37B—C38B—H38D	109.2
H38A—C38A—H38B	108.1	H38C—C38B—H38D	107.9
C40A—C39A—C38A	114.39 (17)	C40B—C39B—C38B	112.71 (18)
C40A—C39A—H39A	108.7	C40B—C39B—H39C	109.1
C38A—C39A—H39A	108.7	C38B—C39B—H39C	109.1
C40A—C39A—H39B	108.7	C40B—C39B—H39D	109.1
C38A—C39A—H39B	108.7	C38B—C39B—H39D	109.1
H39A—C39A—H39B	107.6	H39C—C39B—H39D	107.8
C39A—C40A—C41A	112.45 (19)	C39B—C40B—C41B	115.0 (2)
C39A—C40A—H40A	109.1	C39B—C40B—H40C	108.5
C41A—C40A—H40A	109.1	C41B—C40B—H40C	108.5
C39A—C40A—H40B	109.1	C39B—C40B—H40D	108.5
C41A—C40A—H40B	109.1	C41B—C40B—H40D	108.5
H40A—C40A—H40B	107.8	H40C—C40B—H40D	107.5
C42A—C41A—C40A	113.4 (2)	C42B—C41B—C40B	114.2 (2)
C42A—C41A—H41A	108.9	C42B—C41B—H41C	108.7
C40A—C41A—H41A	108.9	C40B—C41B—H41C	108.7
C42A—C41A—H41B	108.9	C42B—C41B—H41D	108.7
C40A—C41A—H41B	108.9	C40B—C41B—H41D	108.7
H41A—C41A—H41B	107.7	H41C—C41B—H41D	107.6
C41A—C42A—H42A	109.5	C41B—C42B—H42D	109.5
C41A—C42A—H42B	109.5	C41B—C42B—H42E	109.5
H42A—C42A—H42B	109.5	H42D—C42B—H42E	109.5
C41A—C42A—H42C	109.5	C41B—C42B—H42F	109.5
H42A—C42A—H42C	109.5	H42D—C42B—H42F	109.5
H42B—C42A—H42C	109.5	H42E—C42B—H42F	109.5
C18A—C43A—C44A	111.59 (17)	C18B—C43B—C44B	112.31 (16)
C18A—C43A—H43A	109.3	C18B—C43B—H43C	109.1
C44A—C43A—H43A	109.3	C44B—C43B—H43C	109.1
C18A—C43A—H43B	109.3	C18B—C43B—H43D	109.1
C44A—C43A—H43B	109.3	C44B—C43B—H43D	109.1
H43A—C43A—H43B	108.0	H43C—C43B—H43D	107.9
C45A—C44A—C43A	114.94 (19)	C45B—C44B—C43B	114.08 (17)
C45A—C44A—H44A	108.5	C45B—C44B—H44C	108.7
C43A—C44A—H44A	108.5	C43B—C44B—H44C	108.7
C45A—C44A—H44B	108.5	C45B—C44B—H44D	108.7
C43A—C44A—H44B	108.5	C43B—C44B—H44D	108.7
H44A—C44A—H44B	107.5	H44C—C44B—H44D	107.6
C46A—C45A—C44A	114.88 (19)	C46B—C45B—C44B	112.92 (19)
C46A—C45A—H45A	108.5	C46B—C45B—H45C	109.0
C44A—C45A—H45A	108.5	C44B—C45B—H45C	109.0
C46A—C45A—H45B	108.5	C46B—C45B—H45D	109.0
C44A—C45A—H45B	108.5	C44B—C45B—H45D	109.0
H45A—C45A—H45B	107.5	H45C—C45B—H45D	107.8
C45A—C46A—C47A	112.66 (19)	C45B—C46B—C47B	114.5 (2)
C45A—C46A—H46A	109.1	C45B—C46B—H46C	108.6
C47A—C46A—H46A	109.1	C47B—C46B—H46C	108.6
C45A—C46A—H46B	109.1	C45B—C46B—H46D	108.6
C47A—C46A—H46B	109.1	C47B—C46B—H46D	108.6
H46A—C46A—H46B	107.8	H46C—C46B—H46D	107.6
C48A—C47A—C46A	112.6 (2)	C46B—C47B—C48B	112.5 (2)
C48A—C47A—H47A	109.1	C46B—C47B—H47C	109.1
C46A—C47A—H47A	109.1	C48B—C47B—H47C	109.1
C48A—C47A—H47B	109.1	C46B—C47B—H47D	109.1
C46A—C47A—H47B	109.1	C48B—C47B—H47D	109.1
H47A—C47A—H47B	107.8	H47C—C47B—H47D	107.8
C47A—C48A—H48A	109.5	C47B—C48B—H48D	109.5
C47A—C48A—H48B	109.5	C47B—C48B—H48E	109.5
H48A—C48A—H48B	109.5	H48D—C48B—H48E	109.5
C47A—C48A—H48C	109.5	C47B—C48B—H48F	109.5
H48A—C48A—H48C	109.5	H48D—C48B—H48F	109.5
H48B—C48A—H48C	109.5	H48E—C48B—H48F	109.5
C54A—C49A—C50A	118.95 (18)	C50B—C49B—C54B	118.89 (19)
C54A—C49A—C5A	120.91 (17)	C50B—C49B—C5B	120.33 (17)
C50A—C49A—C5A	120.13 (17)	C54B—C49B—C5B	120.78 (17)
C51A—C50A—C49A	120.46 (19)	C51B—C50B—C49B	121.30 (19)
C51A—C50A—H50A	119.8	C51B—C50B—H50B	119.3
C49A—C50A—H50A	119.8	C49B—C50B—H50B	119.3
C50A—C51A—C52A	120.0 (2)	C50B—C51B—C52B	119.64 (19)
C50A—C51A—H51A	120.0	C50B—C51B—H51B	120.2
C52A—C51A—H51A	120.0	C52B—C51B—H51B	120.2
C53A—C52A—C51A	120.1 (2)	C51B—C52B—C53B	119.6 (2)
C53A—C52A—H52A	120.0	C51B—C52B—H52B	120.2
C51A—C52A—H52A	120.0	C53B—C52B—H52B	120.2
C52A—C53A—C54A	120.3 (2)	C54B—C53B—C52B	120.3 (2)
C52A—C53A—H53A	119.9	C54B—C53B—H53B	119.9
C54A—C53A—H53A	119.9	C52B—C53B—H53B	119.9
C53A—C54A—C49A	120.2 (2)	C53B—C54B—C49B	120.2 (2)
C53A—C54A—H54A	119.9	C53B—C54B—H54B	119.9
C49A—C54A—H54A	119.9	C49B—C54B—H54B	119.9
C60A—C55A—C56A	118.67 (18)	C60B—C55B—C56B	118.87 (19)
C60A—C55A—C15A	121.37 (17)	C60B—C55B—C15B	120.55 (17)
C56A—C55A—C15A	119.92 (17)	C56B—C55B—C15B	120.49 (17)
C57A—C56A—C55A	120.38 (19)	C57B—C56B—C55B	120.2 (2)
C57A—C56A—H56A	119.8	C57B—C56B—H56B	119.9
C55A—C56A—H56A	119.8	C55B—C56B—H56B	119.9
C58A—C57A—C56A	120.10 (19)	C58B—C57B—C56B	120.1 (2)
C58A—C57A—H57A	119.9	C58B—C57B—H57B	119.9
C56A—C57A—H57A	119.9	C56B—C57B—H57B	119.9
C59A—C58A—C57A	119.6 (2)	C57B—C58B—C59B	120.0 (2)
C59A—C58A—H58A	120.2	C57B—C58B—H58B	120.0
C57A—C58A—H58A	120.2	C59B—C58B—H58B	120.0
C58A—C59A—C60A	120.8 (2)	C60B—C59B—C58B	119.9 (2)
C58A—C59A—H59A	119.6	C60B—C59B—H59B	120.1
C60A—C59A—H59A	119.6	C58B—C59B—H59B	120.1
C59A—C60A—C55A	120.52 (19)	C59B—C60B—C55B	120.9 (2)
C59A—C60A—H60A	119.7	C59B—C60B—H60B	119.6
C55A—C60A—H60A	119.7	C55B—C60B—H60B	119.6

N4A—Ni1A—N1A—C1A	20.99 (15)	N2B—Ni1B—N1B—C1B	162.01 (15)
N2A—Ni1A—N1A—C1A	−161.10 (15)	N4B—Ni1B—N1B—C1B	−20.68 (15)
N4A—Ni1A—N1A—C4A	−161.11 (16)	N2B—Ni1B—N1B—C4B	−15.44 (16)
N2A—Ni1A—N1A—C4A	16.79 (16)	N4B—Ni1B—N1B—C4B	161.87 (16)
N3A—Ni1A—N2A—C9A	−16.19 (15)	N3B—Ni1B—N2B—C9B	16.36 (15)
N1A—Ni1A—N2A—C9A	162.19 (15)	N1B—Ni1B—N2B—C9B	−161.70 (15)
N3A—Ni1A—N2A—C6A	157.68 (16)	N3B—Ni1B—N2B—C6B	−157.43 (16)
N1A—Ni1A—N2A—C6A	−23.94 (16)	N1B—Ni1B—N2B—C6B	24.52 (16)
N4A—Ni1A—N3A—C11A	−159.40 (15)	N2B—Ni1B—N3B—C11B	−23.36 (15)
N2A—Ni1A—N3A—C11A	22.69 (15)	N4B—Ni1B—N3B—C11B	159.34 (15)
N4A—Ni1A—N3A—C14A	15.63 (16)	N2B—Ni1B—N3B—C14B	161.94 (16)
N2A—Ni1A—N3A—C14A	−162.28 (16)	N4B—Ni1B—N3B—C14B	−15.36 (16)
N3A—Ni1A—N4A—C19A	163.95 (15)	N3B—Ni1B—N4B—C19B	−165.63 (16)
N1A—Ni1A—N4A—C19A	−14.43 (15)	N1B—Ni1B—N4B—C19B	12.44 (16)
N3A—Ni1A—N4A—C16A	−23.93 (16)	N3B—Ni1B—N4B—C16B	23.57 (16)
N1A—Ni1A—N4A—C16A	157.68 (16)	N1B—Ni1B—N4B—C16B	−158.36 (16)
C4A—N1A—C1A—C20A	167.41 (18)	C4B—N1B—C1B—C20B	−166.76 (18)
Ni1A—N1A—C1A—C20A	−14.3 (3)	Ni1B—N1B—C1B—C20B	15.3 (3)
C4A—N1A—C1A—C2A	−1.9 (2)	C4B—N1B—C1B—C2B	2.5 (2)
Ni1A—N1A—C1A—C2A	176.40 (12)	Ni1B—N1B—C1B—C2B	−175.50 (12)
C20A—C1A—C2A—C3A	−166.11 (18)	N1B—C1B—C2B—C3B	−3.6 (2)
N1A—C1A—C2A—C3A	3.4 (2)	C20B—C1B—C2B—C3B	165.77 (18)
C20A—C1A—C2A—C25A	9.3 (3)	N1B—C1B—C2B—C25B	−176.79 (17)
N1A—C1A—C2A—C25A	178.79 (17)	C20B—C1B—C2B—C25B	−7.4 (3)
C1A—C2A—C3A—C4A	−3.4 (2)	C1B—C2B—C3B—C4B	3.1 (2)
C25A—C2A—C3A—C4A	−178.49 (18)	C25B—C2B—C3B—C4B	175.96 (18)
C1A—C2A—C3A—C21A	177.63 (18)	C1B—C2B—C3B—C21B	−177.21 (18)
C25A—C2A—C3A—C21A	2.5 (3)	C25B—C2B—C3B—C21B	−4.3 (3)
C1A—N1A—C4A—C5A	174.86 (17)	C1B—N1B—C4B—C5B	−176.88 (17)
Ni1A—N1A—C4A—C5A	−3.3 (3)	Ni1B—N1B—C4B—C5B	1.0 (3)
C1A—N1A—C4A—C3A	−0.2 (2)	C1B—N1B—C4B—C3B	−0.50 (19)
Ni1A—N1A—C4A—C3A	−178.43 (12)	Ni1B—N1B—C4B—C3B	177.33 (12)
C2A—C3A—C4A—N1A	2.3 (2)	C2B—C3B—C4B—N1B	−1.7 (2)
C21A—C3A—C4A—N1A	−178.74 (19)	C21B—C3B—C4B—N1B	178.61 (19)
C2A—C3A—C4A—C5A	−172.60 (18)	C2B—C3B—C4B—C5B	174.56 (18)
C21A—C3A—C4A—C5A	6.3 (3)	C21B—C3B—C4B—C5B	−5.2 (3)
N1A—C4A—C5A—C6A	−11.5 (3)	N1B—C4B—C5B—C6B	12.7 (3)
C3A—C4A—C5A—C6A	162.80 (18)	C3B—C4B—C5B—C6B	−163.04 (18)
N1A—C4A—C5A—C49A	173.56 (16)	N1B—C4B—C5B—C49B	−173.34 (16)
C3A—C4A—C5A—C49A	−12.2 (3)	C3B—C4B—C5B—C49B	10.9 (3)
C9A—N2A—C6A—C5A	−167.14 (17)	C9B—N2B—C6B—C5B	165.55 (17)
Ni1A—N2A—C6A—C5A	18.0 (3)	Ni1B—N2B—C6B—C5B	−19.7 (3)
C9A—N2A—C6A—C7A	4.35 (19)	C9B—N2B—C6B—C7B	−5.36 (19)
Ni1A—N2A—C6A—C7A	−170.49 (13)	Ni1B—N2B—C6B—C7B	169.43 (12)
C4A—C5A—C6A—N2A	4.2 (3)	C4B—C5B—C6B—N2B	−3.5 (3)
C49A—C5A—C6A—N2A	179.16 (16)	C49B—C5B—C6B—N2B	−177.54 (16)
C4A—C5A—C6A—C7A	−165.90 (18)	C4B—C5B—C6B—C7B	165.80 (18)
C49A—C5A—C6A—C7A	9.1 (3)	C49B—C5B—C6B—C7B	−8.2 (3)
N2A—C6A—C7A—C8A	−5.7 (2)	N2B—C6B—C7B—C8B	6.8 (2)
C5A—C6A—C7A—C8A	165.51 (19)	C5B—C6B—C7B—C8B	−163.64 (19)
N2A—C6A—C7A—C22A	172.99 (19)	N2B—C6B—C7B—C22B	−171.57 (19)
C5A—C6A—C7A—C22A	−15.8 (3)	C5B—C6B—C7B—C22B	18.0 (3)
C6A—C7A—C8A—C9A	4.5 (2)	C6B—C7B—C8B—C9B	−5.2 (2)
C22A—C7A—C8A—C9A	−174.30 (18)	C22B—C7B—C8B—C9B	173.28 (18)
C6A—C7A—C8A—C31A	178.05 (18)	C6B—C7B—C8B—C31B	179.43 (18)
C22A—C7A—C8A—C31A	−0.7 (3)	C22B—C7B—C8B—C31B	−2.1 (3)
C6A—N2A—C9A—C10A	−173.88 (18)	C6B—N2B—C9B—C10B	174.23 (18)
Ni1A—N2A—C9A—C10A	1.2 (3)	Ni1B—N2B—C9B—C10B	−0.8 (3)
C6A—N2A—C9A—C8A	−1.5 (2)	C6B—N2B—C9B—C8B	2.1 (2)
Ni1A—N2A—C9A—C8A	173.53 (12)	Ni1B—N2B—C9B—C8B	−172.90 (12)
C7A—C8A—C9A—N2A	−2.0 (2)	C7B—C8B—C9B—N2B	2.2 (2)
C31A—C8A—C9A—N2A	−176.05 (16)	C31B—C8B—C9B—N2B	177.76 (17)
C7A—C8A—C9A—C10A	170.39 (18)	C7B—C8B—C9B—C10B	−170.03 (18)
C31A—C8A—C9A—C10A	−3.6 (3)	C31B—C8B—C9B—C10B	5.6 (3)
N2A—C9A—C10A—C11A	14.8 (3)	N2B—C9B—C10B—C11B	−15.4 (3)
C8A—C9A—C10A—C11A	−156.63 (19)	C8B—C9B—C10B—C11B	155.83 (18)
C9A—C10A—C11A—N3A	−7.3 (3)	C14B—N3B—C11B—C10B	−168.22 (17)
C9A—C10A—C11A—C12A	161.35 (18)	Ni1B—N3B—C11B—C10B	16.0 (3)
C14A—N3A—C11A—C10A	168.67 (18)	C14B—N3B—C11B—C12B	1.4 (2)
Ni1A—N3A—C11A—C10A	−15.3 (3)	Ni1B—N3B—C11B—C12B	−174.40 (12)
C14A—N3A—C11A—C12A	−1.2 (2)	C9B—C10B—C11B—N3B	7.3 (3)
Ni1A—N3A—C11A—C12A	174.87 (12)	C9B—C10B—C11B—C12B	−161.08 (18)
C10A—C11A—C12A—C13A	−167.05 (18)	N3B—C11B—C12B—C13B	−3.1 (2)
N3A—C11A—C12A—C13A	3.0 (2)	C10B—C11B—C12B—C13B	166.69 (18)
C10A—C11A—C12A—C37A	12.3 (3)	N3B—C11B—C12B—C37B	−179.67 (16)
N3A—C11A—C12A—C37A	−177.71 (16)	C10B—C11B—C12B—C37B	−9.9 (3)
C11A—C12A—C13A—C14A	−3.4 (2)	C11B—C12B—C13B—C14B	3.4 (2)
C37A—C12A—C13A—C14A	177.36 (18)	C37B—C12B—C13B—C14B	179.75 (18)
C11A—C12A—C13A—C23A	176.60 (18)	C11B—C12B—C13B—C23B	−176.60 (18)
C37A—C12A—C13A—C23A	−2.7 (3)	C37B—C12B—C13B—C23B	−0.2 (3)
C11A—N3A—C14A—C15A	173.26 (17)	C11B—N3B—C14B—C15B	−173.21 (17)
Ni1A—N3A—C14A—C15A	−2.5 (3)	Ni1B—N3B—C14B—C15B	2.3 (3)
C11A—N3A—C14A—C13A	−0.97 (19)	C11B—N3B—C14B—C13B	0.77 (19)
Ni1A—N3A—C14A—C13A	−176.73 (12)	Ni1B—N3B—C14B—C13B	176.25 (12)
C12A—C13A—C14A—N3A	2.8 (2)	C12B—C13B—C14B—N3B	−2.7 (2)
C23A—C13A—C14A—N3A	−177.16 (19)	C23B—C13B—C14B—N3B	177.27 (19)
C12A—C13A—C14A—C15A	−171.20 (18)	C12B—C13B—C14B—C15B	171.06 (18)
C23A—C13A—C14A—C15A	8.8 (3)	C23B—C13B—C14B—C15B	−9.0 (3)
N3A—C14A—C15A—C16A	−10.3 (3)	N3B—C14B—C15B—C16B	10.5 (3)
C13A—C14A—C15A—C16A	162.97 (18)	C13B—C14B—C15B—C16B	−162.41 (18)
N3A—C14A—C15A—C55A	178.40 (16)	N3B—C14B—C15B—C55B	−177.57 (16)
C13A—C14A—C15A—C55A	−8.4 (3)	C13B—C14B—C15B—C55B	9.5 (3)
C19A—N4A—C16A—C15A	−166.72 (17)	C19B—N4B—C16B—C15B	168.40 (17)
Ni1A—N4A—C16A—C15A	19.9 (3)	Ni1B—N4B—C16B—C15B	−19.3 (3)
C19A—N4A—C16A—C17A	5.7 (2)	C19B—N4B—C16B—C17B	−5.4 (2)
Ni1A—N4A—C16A—C17A	−167.72 (12)	Ni1B—N4B—C16B—C17B	166.91 (13)
C14A—C15A—C16A—N4A	1.7 (3)	C14B—C15B—C16B—N4B	−2.1 (3)
C55A—C15A—C16A—N4A	172.99 (17)	C55B—C15B—C16B—N4B	−173.91 (17)
C14A—C15A—C16A—C17A	−169.48 (18)	C14B—C15B—C16B—C17B	170.61 (18)
C55A—C15A—C16A—C17A	1.8 (3)	C55B—C15B—C16B—C17B	−1.2 (3)
N4A—C16A—C17A—C18A	−7.4 (2)	N4B—C16B—C17B—C18B	6.6 (2)
C15A—C16A—C17A—C18A	164.69 (19)	C15B—C16B—C17B—C18B	−166.94 (19)
N4A—C16A—C17A—C24A	167.66 (19)	N4B—C16B—C17B—C24B	−169.8 (2)
C15A—C16A—C17A—C24A	−20.2 (3)	C15B—C16B—C17B—C24B	16.7 (3)
C16A—C17A—C18A—C19A	5.8 (2)	C16B—C17B—C18B—C19B	−4.8 (2)
C24A—C17A—C18A—C19A	−169.54 (19)	C24B—C17B—C18B—C19B	171.81 (19)
C16A—C17A—C18A—C43A	177.34 (19)	C16B—C17B—C18B—C43B	−175.66 (19)
C24A—C17A—C18A—C43A	2.0 (3)	C24B—C17B—C18B—C43B	1.0 (3)
C16A—N4A—C19A—C20A	−173.70 (18)	C16B—N4B—C19B—C20B	175.03 (18)
Ni1A—N4A—C19A—C20A	−0.1 (3)	Ni1B—N4B—C19B—C20B	2.5 (3)
C16A—N4A—C19A—C18A	−2.0 (2)	C16B—N4B—C19B—C18B	2.4 (2)
Ni1A—N4A—C19A—C18A	171.59 (12)	Ni1B—N4B—C19B—C18B	−170.16 (13)
C17A—C18A—C19A—C20A	169.15 (18)	C17B—C18B—C19B—N4B	1.7 (2)
C43A—C18A—C19A—C20A	−2.8 (3)	C43B—C18B—C19B—N4B	173.11 (17)
C17A—C18A—C19A—N4A	−2.6 (2)	C17B—C18B—C19B—C20B	−171.03 (19)
C43A—C18A—C19A—N4A	−174.52 (17)	C43B—C18B—C19B—C20B	0.4 (3)
N4A—C19A—C20A—C1A	14.7 (3)	N4B—C19B—C20B—C1B	−15.4 (3)
C18A—C19A—C20A—C1A	−155.92 (19)	C18B—C19B—C20B—C1B	156.35 (19)
N1A—C1A—C20A—C19A	−7.2 (3)	N1B—C1B—C20B—C19B	6.0 (3)
C2A—C1A—C20A—C19A	160.85 (18)	C2B—C1B—C20B—C19B	−161.90 (19)
C3A—C2A—C25A—C26A	83.4 (2)	C3B—C2B—C25B—C26B	−83.3 (3)
C1A—C2A—C25A—C26A	−91.0 (2)	C1B—C2B—C25B—C26B	88.4 (2)
C2A—C25A—C26A—C27A	−177.81 (18)	C2B—C25B—C26B—C27B	175.97 (18)
C25A—C26A—C27A—C28A	174.85 (19)	C25B—C26B—C27B—C28B	−173.84 (19)
C26A—C27A—C28A—C29A	−177.4 (2)	C26B—C27B—C28B—C29B	174.2 (2)
C27A—C28A—C29A—C30A	61.7 (3)	C27B—C28B—C29B—C30B	−68.6 (3)
C7A—C8A—C31A—C32A	−93.6 (2)	C7B—C8B—C31B—C32B	95.3 (2)
C9A—C8A—C31A—C32A	79.0 (2)	C9B—C8B—C31B—C32B	−79.3 (2)
C8A—C31A—C32A—C33A	177.41 (18)	C8B—C31B—C32B—C33B	175.55 (18)
C31A—C32A—C33A—C34A	59.3 (3)	C31B—C32B—C33B—C34B	−60.4 (3)
C32A—C33A—C34A—C35A	169.61 (19)	C32B—C33B—C34B—C35B	−170.8 (2)
C33A—C34A—C35A—C36A	178.5 (2)	C33B—C34B—C35B—C36B	−176.4 (2)
C13A—C12A—C37A—C38A	89.8 (2)	C13B—C12B—C37B—C38B	−85.5 (2)
C11A—C12A—C37A—C38A	−89.3 (2)	C11B—C12B—C37B—C38B	90.3 (2)
C12A—C37A—C38A—C39A	−176.36 (17)	C12B—C37B—C38B—C39B	175.02 (17)
C37A—C38A—C39A—C40A	178.88 (18)	C37B—C38B—C39B—C40B	−178.77 (18)
C38A—C39A—C40A—C41A	−170.5 (2)	C38B—C39B—C40B—C41B	176.5 (2)
C39A—C40A—C41A—C42A	74.8 (3)	C39B—C40B—C41B—C42B	−64.1 (3)
C17A—C18A—C43A—C44A	−90.7 (3)	C17B—C18B—C43B—C44B	87.9 (3)
C19A—C18A—C43A—C44A	79.5 (2)	C19B—C18B—C43B—C44B	−81.5 (2)
C18A—C43A—C44A—C45A	177.25 (19)	C18B—C43B—C44B—C45B	168.45 (18)
C43A—C44A—C45A—C46A	61.1 (3)	C43B—C44B—C45B—C46B	176.71 (19)
C44A—C45A—C46A—C47A	164.7 (2)	C44B—C45B—C46B—C47B	176.0 (2)
C45A—C46A—C47A—C48A	172.6 (2)	C45B—C46B—C47B—C48B	−177.2 (2)
C6A—C5A—C49A—C54A	96.8 (2)	C6B—C5B—C49B—C50B	83.7 (2)
C4A—C5A—C49A—C54A	−88.1 (2)	C4B—C5B—C49B—C50B	−90.5 (2)
C6A—C5A—C49A—C50A	−84.2 (2)	C6B—C5B—C49B—C54B	−96.8 (2)
C4A—C5A—C49A—C50A	90.9 (2)	C4B—C5B—C49B—C54B	89.0 (2)
C54A—C49A—C50A—C51A	−0.8 (3)	C54B—C49B—C50B—C51B	1.0 (3)
C5A—C49A—C50A—C51A	−179.94 (17)	C5B—C49B—C50B—C51B	−179.47 (18)
C49A—C50A—C51A—C52A	0.0 (3)	C49B—C50B—C51B—C52B	0.2 (3)
C50A—C51A—C52A—C53A	0.5 (3)	C50B—C51B—C52B—C53B	−1.0 (3)
C51A—C52A—C53A—C54A	−0.3 (3)	C51B—C52B—C53B—C54B	0.7 (3)
C52A—C53A—C54A—C49A	−0.6 (3)	C52B—C53B—C54B—C49B	0.5 (3)
C50A—C49A—C54A—C53A	1.1 (3)	C50B—C49B—C54B—C53B	−1.3 (3)
C5A—C49A—C54A—C53A	−179.81 (18)	C5B—C49B—C54B—C53B	179.15 (19)
C14A—C15A—C55A—C60A	−82.5 (2)	C16B—C15B—C55B—C60B	76.1 (2)
C16A—C15A—C55A—C60A	105.9 (2)	C14B—C15B—C55B—C60B	−96.0 (2)
C14A—C15A—C55A—C56A	95.0 (2)	C16B—C15B—C55B—C56B	−107.4 (2)
C16A—C15A—C55A—C56A	−76.6 (2)	C14B—C15B—C55B—C56B	80.5 (2)
C60A—C55A—C56A—C57A	0.7 (3)	C60B—C55B—C56B—C57B	1.0 (3)
C15A—C55A—C56A—C57A	−176.92 (17)	C15B—C55B—C56B—C57B	−175.69 (19)
C55A—C56A—C57A—C58A	−0.1 (3)	C55B—C56B—C57B—C58B	−0.3 (3)
C56A—C57A—C58A—C59A	−0.3 (3)	C56B—C57B—C58B—C59B	−0.5 (3)
C57A—C58A—C59A—C60A	0.2 (3)	C57B—C58B—C59B—C60B	0.6 (3)
C58A—C59A—C60A—C55A	0.3 (3)	C58B—C59B—C60B—C55B	0.1 (3)
C56A—C55A—C60A—C59A	−0.8 (3)	C56B—C55B—C60B—C59B	−0.8 (3)
C15A—C55A—C60A—C59A	176.80 (19)	C15B—C55B—C60B—C59B	175.80 (18)

Experimental details

Crystal data
Chemical formula	[Ni(C₆₀H₇₆N₄)]
M_r	911.96
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	150
a, b, c (Å)	14.964 (1), 18.492 (1), 36.260 (2)
β (°)	92.04 (1)
V (Å³)	10027.3 (10)
Z	8
Radiation type	Synchrotron, λ = 0.6891 Å
µ (mm⁻¹)	0.43
Crystal size (mm)	0.12 × 0.06 × 0.04

Data collection
Diffractometer	Bruker SMART CCD diffractometer
Absorption correction	Multi-scan Correction applied by SADABS (Sheldrick, 1997). Note that the transmission factors are not real since they include corrections for beam decay and possibly crystal decay (the two cannot be distinguished). The numbers listed in the CIF are those calculated by SHELXL.
T_min, T_max	0.950, 0.983
No. of measured, independent and observed [I > 2σ(I)] reflections	69934, 27810, 17657
R_int	0.053
(sin θ/λ)_max (Å⁻¹)	0.715

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.052, 0.129, 0.95
No. of reflections	27810
No. of parameters	1187
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.71, −0.74

Computer programs: SMART (Siemens, 1994), LSCELL (Clegg, 1995), SAINT (Siemens, 1994), SHELXTL (Sheldrick, 2000), SHELXTL.

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