trans-Dibromo­tetra­(3-tert-butyl­pyrazole-κN)nickel(II)

The title compound, [NiBr₂(C₇H₁₂N₂)₄], is an octa­hedral Ni^II complex coordinated by four pyrazol­yl rings and two Br⁻ anions. In the crystal structure, there are two independent Ni complexes, each with inversion symmetry. The tert-but­yl groups of the ligands show orientational disorder.

Key indicators

• Single-crystal X-ray study
• T = 223 K
• Mean [sigma](C-C) = 0.005 Å
• Disorder in main residue
• R factor = 0.045
• wR factor = 0.125
• Data-to-parameter ratio = 18.6

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         C4

Alert level C
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.83
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.52 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.92 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.20 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C54
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C61
PLAT301_ALERT_3_C Main Residue  Disorder .........................      21.00 Perc.

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

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

---

Computing details

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: UdMX (Marris, 2003).

trans-Dibromotetra(3-tert-butylpyrazole-κN)nickel(II)

Crystal data

[NiBr2(C7H12N2)4]	F(000) = 1480
Mr = 715.27	Dx = 1.326 Mg m^−3
Monoclinic, P21/c	Cu Kα radiation, λ = 1.54178 Å
Hall symbol: -P 2ybc	Cell parameters from 999 reflections
a = 17.822 (4) Å	θ = 6.8–72.1°
b = 9.536 (2) Å	µ = 3.61 mm^−1
c = 21.256 (5) Å	T = 223 K
β = 97.445 (17)°	Block, purple
V = 3582.1 (14) Å^3	0.60 × 0.30 × 0.30 mm
Z = 4

Data collection

Bruker SMART 2K/Platform diffractometer	7012 independent reflections
Radiation source: Sealed Tube	6687 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.058
Detector resolution: 5.5 pixels mm^-1	θmax = 72.8°, θmin = 2.5°
ω scans	h = −22→21
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	k = −11→11
Tmin = 0.108, Tmax = 0.336	l = −25→23
42742 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.045	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.125	w = 1/[σ^2(Fo^2) + (0.074P)^2 + 3.302P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.006
7012 reflections	Δρmax = 0.70 e Å^−3
378 parameters	Δρmin = −0.56 e Å^−3
121 restraints	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00105 (9)

Special details

Experimental. X-ray crystallographic data for I were collected from a single-crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker Platform diffractometer, equipped with a Bruker SMART 2 K Charged-Coupled Device (CCD) Area Detector using the program SMART and normal focus sealed tube source graphite monochromated Cu—Kα radiation. The crystal-to-detector distance was 4.908 cm, and the data collection was carried out in 512 x 512 pixel mode, utilizing 4 x 4 pixel binning. The initial unit-cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 9.0 degree scan in 30 frames over four different parts of the reciprocal space (120 frames total). One complete sphere of data was collected, to better than 0.8 Å resolution. Upon completion of the data collection, the first 101 frames were recollected in order to improve the decay correction analysis.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Data reduction processing was carried out by the use of the program SAINT (Bruker, 1999), which applied Lorentz and polarization corrections to three-dimensionally integrated diffraction spots. The program SADABS (Sheldrick, 1996) was utilized for the scaling of diffraction data, the application of a decay correction, and an empirical absorption correction based on redundant reflections. The space group was confirmed by XPREP routine in SHELXTL program (Sheldrick, 1997). The structure was solved by direct method using SHELXS97 (Sheldrick, 1997) and difmap synthesis using SHELXL96 (Sheldrick, 1996). All non-hydrogen atoms anisotropic, hydrogen atoms isotropic.

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ni1	0.5000	1.0000	0.5000	0.03185 (17)
Br1	0.413394 (17)	1.05709 (3)	0.390709 (13)	0.04034 (12)
N1	0.57827 (13)	0.9007 (3)	0.45031 (11)	0.0378 (5)
N2	0.55632 (15)	0.8544 (3)	0.39062 (12)	0.0405 (5)
H2N	0.511 (2)	0.886 (4)	0.3713 (17)	0.039 (8)*
C1	0.64719 (17)	0.8493 (4)	0.46550 (15)	0.0451 (7)
H1	0.6770	0.8630	0.5048	0.054*
C2	0.66973 (19)	0.7722 (4)	0.41551 (16)	0.0495 (7)
H2	0.7164	0.7269	0.4144	0.059*
C3	0.60977 (18)	0.7764 (3)	0.36830 (14)	0.0424 (6)
C4	0.5975 (2)	0.7130 (4)	0.30208 (16)	0.0511 (8)
C5	0.6208 (5)	0.8185 (8)	0.2555 (3)	0.1022 (14)	0.74
H5A	0.5906	0.9028	0.2568	0.153*	0.74
H5B	0.6128	0.7791	0.2130	0.153*	0.74
H5C	0.6739	0.8414	0.2666	0.153*	0.74
C6	0.5141 (4)	0.6798 (9)	0.2819 (3)	0.1022 (14)	0.74
H6A	0.4971	0.6115	0.3108	0.153*	0.74
H6B	0.5077	0.6419	0.2392	0.153*	0.74
H6C	0.4844	0.7649	0.2829	0.153*	0.74
C7	0.6432 (5)	0.5818 (8)	0.3002 (3)	0.1022 (14)	0.74
H7A	0.6285	0.5153	0.3308	0.153*	0.74
H7B	0.6965	0.6039	0.3104	0.153*	0.74
H7C	0.6342	0.5412	0.2580	0.153*	0.74
C5A	0.6736 (8)	0.7067 (14)	0.2778 (8)	0.1022 (14)	0.26
H5D	0.6675	0.6665	0.2355	0.153*	0.26
H5E	0.7079	0.6488	0.3059	0.153*	0.26
H5F	0.6943	0.8006	0.2764	0.153*	0.26
C6A	0.5640 (7)	0.5706 (13)	0.3078 (8)	0.1022 (14)	0.26
H6D	0.5555	0.5270	0.2663	0.153*	0.26
H6E	0.5163	0.5790	0.3249	0.153*	0.26
H6F	0.5986	0.5134	0.3360	0.153*	0.26
C7A	0.5437 (7)	0.8061 (16)	0.2584 (7)	0.1022 (14)	0.26
H7D	0.5359	0.7654	0.2162	0.153*	0.26
H7E	0.5656	0.8989	0.2563	0.153*	0.26
H7F	0.4956	0.8130	0.2749	0.153*	0.26
N3	0.44547 (13)	0.8071 (3)	0.50441 (11)	0.0380 (5)
N4	0.38465 (14)	0.7770 (3)	0.46219 (12)	0.0393 (5)
H4N	0.369 (2)	0.842 (4)	0.4319 (17)	0.041 (9)*
C8	0.4588 (2)	0.6907 (4)	0.53827 (18)	0.0526 (8)
H8	0.4982	0.6796	0.5718	0.063*
C9	0.4060 (2)	0.5866 (4)	0.51704 (19)	0.0555 (9)
H9	0.4030	0.4954	0.5333	0.067*
C10	0.35965 (17)	0.6451 (3)	0.46783 (15)	0.0405 (6)
C11	0.29334 (18)	0.5878 (4)	0.42377 (17)	0.0504 (8)
C12	0.2391 (9)	0.7074 (16)	0.3972 (7)	0.0730 (13)	0.34
H12A	0.1972	0.6681	0.3691	0.110*	0.34
H12B	0.2663	0.7735	0.3739	0.110*	0.34
H12C	0.2199	0.7554	0.4321	0.110*	0.34
C13	0.3164 (9)	0.5060 (14)	0.3686 (6)	0.0730 (13)	0.34
H13A	0.2716	0.4721	0.3423	0.110*	0.34
H13B	0.3476	0.4270	0.3844	0.110*	0.34
H13C	0.3450	0.5664	0.3436	0.110*	0.34
C14	0.2457 (12)	0.4905 (15)	0.4619 (10)	0.0730 (13)	0.34
H14A	0.2032	0.4533	0.4338	0.110*	0.34
H14B	0.2273	0.5437	0.4956	0.110*	0.34
H14C	0.2771	0.4138	0.4801	0.110*	0.34
C12A	0.3279 (8)	0.4647 (13)	0.3877 (7)	0.0730 (13)	0.33
H12D	0.2885	0.4222	0.3580	0.110*	0.33
H12E	0.3493	0.3948	0.4180	0.110*	0.33
H12F	0.3674	0.5011	0.3648	0.110*	0.33
C13A	0.2579 (8)	0.6944 (14)	0.3782 (6)	0.0730 (13)	0.33
H13D	0.2160	0.6521	0.3510	0.110*	0.33
H13E	0.2951	0.7285	0.3524	0.110*	0.33
H13F	0.2394	0.7719	0.4014	0.110*	0.33
C14A	0.2396 (11)	0.5213 (16)	0.4657 (9)	0.0730 (13)	0.33
H14D	0.1961	0.4827	0.4392	0.110*	0.33
H14E	0.2229	0.5921	0.4936	0.110*	0.33
H14F	0.2657	0.4470	0.4909	0.110*	0.33
C12B	0.3192 (9)	0.5594 (15)	0.3599 (6)	0.0730 (13)	0.33
H12G	0.2773	0.5222	0.3311	0.110*	0.33
H12H	0.3602	0.4918	0.3649	0.110*	0.33
H12I	0.3367	0.6460	0.3428	0.110*	0.33
C13B	0.2301 (8)	0.7010 (15)	0.4144 (7)	0.0730 (13)	0.33
H13G	0.1873	0.6652	0.3861	0.110*	0.33
H13H	0.2495	0.7847	0.3961	0.110*	0.33
H13I	0.2141	0.7238	0.4551	0.110*	0.33
C14B	0.2602 (9)	0.4576 (15)	0.4498 (8)	0.0730 (13)	0.33
H14G	0.2181	0.4247	0.4200	0.110*	0.33
H14H	0.2426	0.4794	0.4900	0.110*	0.33
H14I	0.2986	0.3852	0.4561	0.110*	0.33
Ni2	0.0000	1.0000	0.0000	0.03544 (17)
Br2	0.102706 (18)	1.16503 (3)	0.066679 (15)	0.04343 (12)
N51	−0.04360 (14)	0.9479 (3)	0.08286 (12)	0.0396 (5)
N52	−0.07370 (14)	0.8188 (3)	0.08760 (13)	0.0393 (5)
H52N	−0.0902 (19)	0.775 (4)	0.0547 (17)	0.039 (9)*
C51	−0.0401 (2)	1.0022 (4)	0.13987 (17)	0.0547 (8)
H51	−0.0213	1.0920	0.1512	0.066*
C52	−0.0680 (2)	0.9075 (5)	0.18130 (18)	0.0618 (10)
H52	−0.0715	0.9217	0.2246	0.074*
C53	−0.08926 (17)	0.7902 (4)	0.14651 (14)	0.0436 (7)
C54	−0.1217 (2)	0.6505 (4)	0.16318 (17)	0.0564 (9)
C55	−0.1256 (8)	0.6471 (18)	0.2335 (7)	0.0780 (16)	0.34
H55A	−0.1455	0.5573	0.2450	0.117*	0.34
H55B	−0.1584	0.7216	0.2447	0.117*	0.34
H55C	−0.0752	0.6601	0.2562	0.117*	0.34
C56	−0.1975 (8)	0.6249 (18)	0.1294 (7)	0.0780 (16)	0.34
H56A	−0.2157	0.5346	0.1420	0.117*	0.34
H56B	−0.1953	0.6250	0.0840	0.117*	0.34
H56C	−0.2316	0.6981	0.1398	0.117*	0.34
C57	−0.0724 (9)	0.5276 (16)	0.1509 (8)	0.0780 (16)	0.34
H57A	−0.0973	0.4410	0.1603	0.117*	0.34
H57B	−0.0242	0.5348	0.1778	0.117*	0.34
H57C	−0.0640	0.5278	0.1067	0.117*	0.34
C55A	−0.1744 (8)	0.6660 (18)	0.2130 (7)	0.0780 (16)	0.33
H55D	−0.1944	0.5748	0.2223	0.117*	0.33
H55E	−0.2157	0.7281	0.1974	0.117*	0.33
H55F	−0.1468	0.7050	0.2514	0.117*	0.33
C56A	−0.1706 (8)	0.5889 (19)	0.1055 (7)	0.0780 (16)	0.33
H56D	−0.1924	0.5010	0.1171	0.117*	0.33
H56E	−0.1396	0.5724	0.0719	0.117*	0.33
H56F	−0.2107	0.6543	0.0907	0.117*	0.33
C57A	−0.0621 (9)	0.5480 (17)	0.1843 (8)	0.0780 (16)	0.33
H57D	−0.0851	0.4600	0.1943	0.117*	0.33
H57E	−0.0310	0.5833	0.2218	0.117*	0.33
H57F	−0.0309	0.5331	0.1508	0.117*	0.33
C55B	−0.1492 (8)	0.672 (2)	0.2297 (8)	0.0780 (16)	0.33
H55G	−0.1695	0.5841	0.2434	0.117*	0.33
H55H	−0.1883	0.7430	0.2265	0.117*	0.33
H55I	−0.1069	0.7009	0.2602	0.117*	0.33
C56B	−0.1887 (9)	0.613 (2)	0.1079 (7)	0.0780 (16)	0.33
H56G	−0.2116	0.5249	0.1174	0.117*	0.33
H56H	−0.1685	0.6061	0.0678	0.117*	0.33
H56I	−0.2267	0.6869	0.1051	0.117*	0.33
C57B	−0.0504 (9)	0.5504 (18)	0.1624 (9)	0.0780 (16)	0.33
H57G	−0.0638	0.4559	0.1737	0.117*	0.33
H57H	−0.0090	0.5842	0.1928	0.117*	0.33
H57I	−0.0350	0.5501	0.1203	0.117*	0.33
N53	0.07020 (14)	0.8249 (3)	0.01933 (12)	0.0407 (5)
N54	0.12120 (16)	0.8279 (3)	0.07206 (13)	0.0429 (6)
H54N	0.132 (2)	0.908 (4)	0.0872 (19)	0.047 (10)*
C58	0.0670 (2)	0.6908 (4)	0.00231 (18)	0.0558 (8)
H58	0.0363	0.6554	−0.0334	0.067*
C59	0.1151 (2)	0.6097 (4)	0.04423 (19)	0.0601 (9)
H59	0.1224	0.5122	0.0425	0.072*
C60	0.14963 (19)	0.7010 (3)	0.08856 (16)	0.0471 (7)
C61	0.2080 (2)	0.6788 (4)	0.14601 (18)	0.0615 (10)
C62	0.2862 (6)	0.7038 (11)	0.1275 (6)	0.0831 (13)	0.50
H62A	0.3239	0.6899	0.1643	0.125*	0.50
H62B	0.2896	0.7991	0.1122	0.125*	0.50
H62C	0.2954	0.6385	0.0944	0.125*	0.50
C63	0.1907 (7)	0.7798 (11)	0.1989 (5)	0.0831 (13)	0.50
H63A	0.2276	0.7664	0.2361	0.125*	0.50
H63B	0.1404	0.7609	0.2096	0.125*	0.50
H63C	0.1931	0.8758	0.1842	0.125*	0.50
C64	0.2015 (7)	0.5247 (10)	0.1698 (7)	0.0831 (13)	0.50
H64A	0.2385	0.5093	0.2068	0.125*	0.50
H64B	0.2109	0.4601	0.1364	0.125*	0.50
H64C	0.1511	0.5089	0.1809	0.125*	0.50
C62A	0.2874 (6)	0.6567 (11)	0.1247 (6)	0.0831 (13)	0.50
H62D	0.3247	0.6446	0.1618	0.125*	0.50
H62E	0.3005	0.7379	0.1009	0.125*	0.50
H62F	0.2866	0.5738	0.0981	0.125*	0.50
C63A	0.1859 (7)	0.5433 (10)	0.1782 (7)	0.0831 (13)	0.50
H63D	0.2222	0.5249	0.2154	0.125*	0.50
H63E	0.1859	0.4656	0.1487	0.125*	0.50
H63F	0.1358	0.5538	0.1907	0.125*	0.50
C64A	0.2132 (7)	0.8053 (10)	0.1910 (6)	0.0831 (13)	0.50
H64D	0.2522	0.7884	0.2265	0.125*	0.50
H64E	0.1649	0.8189	0.2066	0.125*	0.50
H64F	0.2258	0.8885	0.1684	0.125*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0324 (3)	0.0378 (4)	0.0257 (3)	−0.0030 (3)	0.0051 (2)	−0.0016 (2)
Br1	0.04195 (19)	0.0480 (2)	0.02997 (18)	0.00080 (12)	0.00058 (12)	0.00539 (11)
N1	0.0380 (12)	0.0467 (13)	0.0294 (11)	−0.0003 (10)	0.0069 (9)	−0.0032 (10)
N2	0.0399 (13)	0.0522 (15)	0.0295 (12)	0.0036 (11)	0.0051 (10)	−0.0061 (10)
C1	0.0375 (15)	0.0603 (19)	0.0368 (15)	0.0054 (13)	0.0019 (12)	−0.0005 (13)
C2	0.0452 (16)	0.059 (2)	0.0457 (17)	0.0127 (15)	0.0120 (13)	0.0021 (14)
C3	0.0494 (16)	0.0425 (15)	0.0387 (15)	0.0011 (13)	0.0181 (13)	−0.0006 (12)
C4	0.065 (2)	0.0526 (18)	0.0389 (16)	−0.0005 (16)	0.0182 (15)	−0.0100 (14)
C5	0.142 (4)	0.110 (3)	0.056 (2)	−0.015 (3)	0.018 (2)	−0.034 (2)
C6	0.142 (4)	0.110 (3)	0.056 (2)	−0.015 (3)	0.018 (2)	−0.034 (2)
C7	0.142 (4)	0.110 (3)	0.056 (2)	−0.015 (3)	0.018 (2)	−0.034 (2)
C5A	0.142 (4)	0.110 (3)	0.056 (2)	−0.015 (3)	0.018 (2)	−0.034 (2)
C6A	0.142 (4)	0.110 (3)	0.056 (2)	−0.015 (3)	0.018 (2)	−0.034 (2)
C7A	0.142 (4)	0.110 (3)	0.056 (2)	−0.015 (3)	0.018 (2)	−0.034 (2)
N3	0.0370 (12)	0.0406 (12)	0.0358 (12)	−0.0054 (10)	0.0030 (9)	−0.0008 (10)
N4	0.0395 (12)	0.0401 (13)	0.0374 (13)	−0.0056 (10)	0.0012 (10)	0.0031 (10)
C8	0.0486 (18)	0.0487 (18)	0.057 (2)	−0.0026 (14)	−0.0075 (15)	0.0106 (15)
C9	0.057 (2)	0.0432 (17)	0.063 (2)	−0.0086 (15)	−0.0038 (16)	0.0138 (15)
C10	0.0395 (14)	0.0403 (15)	0.0429 (16)	−0.0055 (12)	0.0100 (12)	−0.0010 (12)
C11	0.0454 (17)	0.0510 (18)	0.0533 (19)	−0.0126 (14)	0.0007 (14)	−0.0023 (15)
C12	0.066 (2)	0.080 (3)	0.071 (3)	−0.019 (2)	−0.0020 (19)	−0.010 (2)
C13	0.066 (2)	0.080 (3)	0.071 (3)	−0.019 (2)	−0.0020 (19)	−0.010 (2)
C14	0.066 (2)	0.080 (3)	0.071 (3)	−0.019 (2)	−0.0020 (19)	−0.010 (2)
C12A	0.066 (2)	0.080 (3)	0.071 (3)	−0.019 (2)	−0.0020 (19)	−0.010 (2)
C13A	0.066 (2)	0.080 (3)	0.071 (3)	−0.019 (2)	−0.0020 (19)	−0.010 (2)
C14A	0.066 (2)	0.080 (3)	0.071 (3)	−0.019 (2)	−0.0020 (19)	−0.010 (2)
C12B	0.066 (2)	0.080 (3)	0.071 (3)	−0.019 (2)	−0.0020 (19)	−0.010 (2)
C13B	0.066 (2)	0.080 (3)	0.071 (3)	−0.019 (2)	−0.0020 (19)	−0.010 (2)
C14B	0.066 (2)	0.080 (3)	0.071 (3)	−0.019 (2)	−0.0020 (19)	−0.010 (2)
Ni2	0.0342 (3)	0.0364 (4)	0.0361 (4)	−0.0001 (3)	0.0060 (3)	0.0028 (3)
Br2	0.04409 (19)	0.04135 (19)	0.0436 (2)	−0.00674 (12)	0.00088 (13)	−0.00091 (12)
N51	0.0389 (12)	0.0400 (13)	0.0406 (13)	−0.0031 (10)	0.0073 (10)	0.0024 (10)
N52	0.0418 (13)	0.0408 (13)	0.0361 (13)	−0.0017 (10)	0.0077 (10)	0.0018 (10)
C51	0.058 (2)	0.063 (2)	0.0461 (18)	−0.0139 (16)	0.0163 (15)	−0.0130 (16)
C52	0.065 (2)	0.080 (3)	0.0420 (18)	−0.019 (2)	0.0157 (16)	−0.0081 (17)
C53	0.0364 (14)	0.0566 (18)	0.0386 (15)	0.0015 (13)	0.0080 (12)	0.0087 (13)
C54	0.056 (2)	0.053 (2)	0.062 (2)	−0.0011 (16)	0.0160 (17)	0.0176 (16)
C55	0.071 (4)	0.069 (3)	0.099 (4)	−0.004 (2)	0.028 (3)	0.024 (3)
C56	0.071 (4)	0.069 (3)	0.099 (4)	−0.004 (2)	0.028 (3)	0.024 (3)
C57	0.071 (4)	0.069 (3)	0.099 (4)	−0.004 (2)	0.028 (3)	0.024 (3)
C55A	0.071 (4)	0.069 (3)	0.099 (4)	−0.004 (2)	0.028 (3)	0.024 (3)
C56A	0.071 (4)	0.069 (3)	0.099 (4)	−0.004 (2)	0.028 (3)	0.024 (3)
C57A	0.071 (4)	0.069 (3)	0.099 (4)	−0.004 (2)	0.028 (3)	0.024 (3)
C55B	0.071 (4)	0.069 (3)	0.099 (4)	−0.004 (2)	0.028 (3)	0.024 (3)
C56B	0.071 (4)	0.069 (3)	0.099 (4)	−0.004 (2)	0.028 (3)	0.024 (3)
C57B	0.071 (4)	0.069 (3)	0.099 (4)	−0.004 (2)	0.028 (3)	0.024 (3)
N53	0.0404 (13)	0.0405 (13)	0.0415 (13)	0.0045 (10)	0.0061 (10)	0.0017 (10)
N54	0.0463 (14)	0.0394 (14)	0.0420 (14)	0.0044 (11)	0.0025 (11)	0.0031 (11)
C58	0.061 (2)	0.0487 (18)	0.055 (2)	0.0093 (16)	0.0000 (16)	−0.0112 (15)
C59	0.074 (2)	0.0417 (18)	0.063 (2)	0.0154 (17)	0.0028 (18)	−0.0057 (16)
C60	0.0526 (18)	0.0412 (16)	0.0489 (18)	0.0123 (14)	0.0118 (14)	0.0038 (13)
C61	0.070 (2)	0.061 (2)	0.052 (2)	0.0205 (18)	−0.0002 (17)	0.0076 (16)
C62	0.082 (3)	0.085 (3)	0.079 (2)	0.020 (2)	−0.0032 (19)	0.015 (2)
C63	0.082 (3)	0.085 (3)	0.079 (2)	0.020 (2)	−0.0032 (19)	0.015 (2)
C64	0.082 (3)	0.085 (3)	0.079 (2)	0.020 (2)	−0.0032 (19)	0.015 (2)
C62A	0.082 (3)	0.085 (3)	0.079 (2)	0.020 (2)	−0.0032 (19)	0.015 (2)
C63A	0.082 (3)	0.085 (3)	0.079 (2)	0.020 (2)	−0.0032 (19)	0.015 (2)
C64A	0.082 (3)	0.085 (3)	0.079 (2)	0.020 (2)	−0.0032 (19)	0.015 (2)

Geometric parameters (Å, º)

Ni1—N1	2.083 (2)	Ni2—N51^ii	2.075 (3)
Ni1—N1^i	2.083 (2)	Ni2—N51	2.075 (3)
Ni1—N3^i	2.088 (2)	Ni2—N53^ii	2.095 (2)
Ni1—N3	2.088 (2)	Ni2—N53	2.095 (2)
Ni1—Br1^i	2.6732 (7)	Ni2—Br2^ii	2.6765 (5)
Ni1—Br1	2.6732 (7)	Ni2—Br2	2.6765 (6)
N1—C1	1.323 (4)	N51—C51	1.311 (4)
N1—N2	1.352 (3)	N51—N52	1.352 (3)
N2—C3	1.343 (4)	N52—C53	1.345 (4)
N2—H2N	0.91 (4)	N52—H52N	0.84 (4)
C1—C2	1.393 (5)	C51—C52	1.397 (5)
C1—H1	0.94	C51—H51	0.94
C2—C3	1.368 (5)	C52—C53	1.367 (5)
C2—H2	0.94	C52—H52	0.94
C3—C4	1.521 (4)	C53—C54	1.512 (5)
C4—C6A	1.495 (13)	C54—C56	1.466 (14)
C4—C7	1.497 (8)	C54—C57A	1.470 (14)
C4—C5	1.507 (8)	C54—C55	1.506 (14)
C4—C5A	1.515 (13)	C54—C57	1.508 (15)
C4—C6	1.526 (8)	C54—C55A	1.511 (13)
C4—C7A	1.529 (13)	C54—C56A	1.527 (15)
C5—H5A	0.97	C54—C55B	1.568 (16)
C5—H5B	0.97	C54—C57B	1.591 (17)
C5—H5C	0.97	C54—C56B	1.602 (17)
C6—H6A	0.97	C55—H55A	0.97
C6—H6B	0.97	C55—H55B	0.97
C6—H6C	0.97	C55—H55C	0.97
C7—H7A	0.97	C56—H56A	0.97
C7—H7B	0.97	C56—H56B	0.97
C7—H7C	0.97	C56—H56C	0.97
C5A—H5D	0.97	C57—H57A	0.97
C5A—H5E	0.97	C57—H57B	0.97
C5A—H5F	0.97	C57—H57C	0.97
C6A—H6D	0.97	C55A—H55D	0.97
C6A—H6E	0.97	C55A—H55E	0.97
C6A—H6F	0.97	C55A—H55F	0.97
C7A—H7D	0.97	C56A—H56D	0.97
C7A—H7E	0.97	C56A—H56E	0.97
C7A—H7F	0.97	C56A—H56F	0.97
N3—C8	1.327 (4)	C57A—H57D	0.97
N3—N4	1.346 (3)	C57A—H57E	0.97
N4—C10	1.345 (4)	C57A—H57F	0.97
N4—H4N	0.91 (4)	C55B—H55G	0.97
C8—C9	1.402 (5)	C55B—H55H	0.97
C8—H8	0.94	C55B—H55I	0.97
C9—C10	1.365 (5)	C56B—H56G	0.97
C9—H9	0.94	C56B—H56H	0.97
C10—C11	1.512 (4)	C56B—H56I	0.97
C11—C13A	1.487 (11)	C57B—H57G	0.97
C11—C13	1.510 (11)	C57B—H57H	0.97
C11—C14B	1.510 (15)	C57B—H57I	0.97
C11—C12B	1.514 (11)	N53—C58	1.328 (4)
C11—C14A	1.527 (11)	N53—N54	1.349 (4)
C11—C12	1.553 (11)	N54—C60	1.341 (4)
C11—C13b	1.554 (11)	N54—H54N	0.84 (4)
C11—C14	1.554 (12)	C58—C59	1.389 (5)
C11—C12A	1.572 (11)	C58—H58	0.94
C12—H12A	0.97	C59—C60	1.369 (5)
C12—H12B	0.97	C59—H59	0.94
C12—H12C	0.97	C60—C61	1.513 (5)
C13—H13A	0.97	C61—C62	1.516 (9)
C13—H13B	0.97	C61—C64A	1.535 (9)
C13—H13C	0.97	C61—C63A	1.536 (9)
C14—H14A	0.97	C61—C63	1.542 (9)
C14—H14B	0.97	C61—C62A	1.556 (9)
C14—H14C	0.97	C61—C64	1.563 (9)
C12A—H12D	0.97	C62—H62A	0.97
C12A—H12E	0.97	C62—H62B	0.97
C12A—H12F	0.97	C62—H62C	0.97
C13A—H13D	0.97	C63—H63A	0.97
C13A—H13E	0.97	C63—H63B	0.97
C13A—H13F	0.97	C63—H63C	0.97
C14A—H14D	0.97	C64—H64A	0.97
C14A—H14E	0.97	C64—H64B	0.97
C14A—H14F	0.97	C64—H64C	0.97
C12B—H12G	0.97	C62A—H62D	0.97
C12B—H12H	0.97	C62A—H62E	0.97
C12B—H12I	0.97	C62A—H62F	0.97
C13B—H13G	0.97	C63A—H63D	0.97
C13B—H13H	0.97	C63A—H63E	0.97
C13B—H13I	0.97	C63A—H63F	0.97
C14B—H14G	0.97	C64A—H64D	0.97
C14B—H14H	0.97	C64A—H64E	0.97
C14B—H14I	0.97	C64A—H64F	0.97
N1—Ni1—N1^i	180.000 (1)	H14H—C14B—H14I	109.5
N1—Ni1—N3^i	91.8 (1)	N51^ii—Ni2—N51	180
N1^i—Ni1—N3^i	88.2 (1)	N51^ii—Ni2—N53^ii	85.56 (10)
N1—Ni1—N3	88.2 (1)	N51—Ni2—N53^ii	94.44 (10)
N1^i—Ni1—N3	91.8 (1)	N51^ii—Ni2—N53	94.44 (10)
N3^i—Ni1—N3	180.00 (13)	N51—Ni2—N53	85.56 (10)
N1—Ni1—Br1^i	89.94 (7)	N53^ii—Ni2—N53	180
N1^i—Ni1—Br1^i	90.06 (7)	N51^ii—Ni2—Br2^ii	89.82 (7)
N3^i—Ni1—Br1^i	89.93 (7)	N51—Ni2—Br2^ii	90.18 (7)
N3—Ni1—Br1^i	90.07 (7)	N53^ii—Ni2—Br2^ii	90.85 (7)
N1—Ni1—Br1	90.06 (7)	N53—Ni2—Br2^ii	89.15 (7)
N1^i—Ni1—Br1	89.94 (7)	N51^ii—Ni2—Br2	90.18 (7)
N3^i—Ni1—Br1	90.07 (7)	N51—Ni2—Br2	89.82 (7)
N3—Ni1—Br1	89.93 (7)	N53^ii—Ni2—Br2	89.15 (7)
Br1^i—Ni1—Br1	180	N53—Ni2—Br2	90.85 (7)
C1—N1—N2	104.8 (2)	Br2^ii—Ni2—Br2	180.0 (12)
C1—N1—Ni1	134.9 (2)	C51—N51—N52	105.2 (3)
N2—N1—Ni1	119.51 (18)	C51—N51—Ni2	135.3 (2)
C3—N2—N1	112.3 (3)	N52—N51—Ni2	118.49 (19)
C3—N2—H2N	131 (2)	C53—N52—N51	112.7 (3)
N1—N2—H2N	116 (2)	C53—N52—H52N	126 (2)
N1—C1—C2	111.1 (3)	N51—N52—H52N	120 (2)
N1—C1—H1	124.5	N51—C51—C52	110.4 (3)
C2—C1—H1	124.5	N51—C51—H51	124.8
C3—C2—C1	105.6 (3)	C52—C51—H51	124.8
C3—C2—H2	127.2	C53—C52—C51	106.5 (3)
C1—C2—H2	127.2	C53—C52—H52	126.7
N2—C3—C2	106.2 (3)	C51—C52—H52	126.7
N2—C3—C4	121.5 (3)	N52—C53—C52	105.1 (3)
C2—C3—C4	132.3 (3)	N52—C53—C54	121.9 (3)
C6A—C4—C7	57.7 (5)	C52—C53—C54	133.0 (3)
C6A—C4—C5	143.8 (8)	C56—C54—C57A	128.5 (1)
C7—C4—C5	110.0 (4)	C56—C54—C55	109.0 (7)
C6A—C4—C5A	112.1 (7)	C57A—C54—C55	78.8 (8)
C7—C4—C5A	56.1 (5)	C56—C54—C57	107.8 (8)
C5—C4—C5A	57.8 (5)	C55—C54—C57	104.9 (8)
C6A—C4—C3	107.3 (7)	C56—C54—C55A	75.1 (8)
C7—C4—C3	110.1 (4)	C57A—C54—C55A	109.9 (7)
C5—C4—C3	108.9 (3)	C57—C54—C55A	128.8 (9)
C5A—C4—C3	107.6 (7)	C56—C54—C53	112.8 (7)
C6A—C4—C6	56.6 (5)	C57A—C54—C53	112.0 (7)
C7—C4—C6	109.4 (4)	C55—C54—C53	108.7 (7)
C5—C4—C6	107.2 (4)	C57—C54—C53	113.3 (7)
C5A—C4—C6	141.2 (8)	C55A—C54—C53	111.7 (7)
C3—C4—C6	111.2 (3)	C57A—C54—C56A	107.7 (8)
C6A—C4—C7A	110.6 (7)	C55—C54—C56A	134.0 (1)
C7—C4—C7A	140.3 (7)	C57—C54—C56A	81.2 (9)
C5—C4—C7A	54.4 (4)	C55A—C54—C56A	105.0 (7)
C5A—C4—C7A	109.6 (7)	C53—C54—C56A	110.2 (7)
C3—C4—C7A	109.6 (7)	C56—C54—C55B	95.0 (8)
C6—C4—C7A	55.9 (5)	C57A—C54—C55B	96.2 (9)
C4—C5—H5A	109.5	C57—C54—C55B	120.9 (1)
C4—C5—H5B	109.5	C53—C54—C55B	105.8 (8)
H5A—C5—H5B	109.5	C56A—C54—C55B	124.1 (9)
C4—C5—H5C	109.5	C56—C54—C57B	125.5 (1)
H5A—C5—H5C	109.5	C55—C54—C57B	97.8 (9)
H5B—C5—H5C	109.5	C55A—C54—C57B	129.4 (9)
C4—C6—H6A	109.5	C53—C54—C57B	101.3 (6)
C4—C6—H6B	109.5	C56A—C54—C57B	97.7 (9)
H6A—C6—H6B	109.5	C55B—C54—C57B	115.4 (8)
C4—C6—H6C	109.5	C57A—C54—C56B	121.20 (11)
H6A—C6—H6C	109.5	C55—C54—C56B	126.7 (8)
H6B—C6—H6C	109.5	C57—C54—C56B	95.6 (1)
C4—C7—H7A	109.5	C55A—C54—C56B	93.7 (8)
C4—C7—H7B	109.5	C53—C54—C56B	107.1 (8)
H7A—C7—H7B	109.5	C55B—C54—C56B	113.5 (7)
C4—C7—H7C	109.5	C57B—C54—C56B	112.4 (8)
H7A—C7—H7C	109.5	C54—C55—H55A	109.5
H7B—C7—H7C	109.5	C54—C55—H55B	109.5
C4—C5A—H5D	109.5	H55A—C55—H55B	109.5
C4—C5A—H5E	109.5	C54—C55—H55C	109.5
H5D—C5A—H5E	109.5	H55A—C55—H55C	109.5
C4—C5A—H5F	109.5	H55B—C55—H55C	109.5
H5D—C5A—H5F	109.5	C54—C56—H56A	109.5
H5E—C5A—H5F	109.5	C54—C56—H56B	109.5
C4—C6A—H6D	109.5	H56A—C56—H56B	109.5
C4—C6A—H6E	109.5	C54—C56—H56C	109.5
H6D—C6A—H6E	109.5	H56A—C56—H56C	109.5
C4—C6A—H6F	109.5	H56B—C56—H56C	109.5
H6D—C6A—H6F	109.5	C54—C57—H57A	109.5
H6E—C6A—H6F	109.5	C54—C57—H57B	109.5
C4—C7A—H7D	109.5	H57A—C57—H57B	109.5
C4—C7A—H7E	109.5	C54—C57—H57C	109.5
H7D—C7A—H7E	109.5	H57A—C57—H57C	109.5
C4—C7A—H7F	109.5	H57B—C57—H57C	109.5
H7D—C7A—H7F	109.5	C54—C55A—H55D	109.5
H7E—C7A—H7F	109.5	C54—C55A—H55E	109.5
C8—N3—N4	104.8 (2)	H55D—C55A—H55E	109.5
C8—N3—Ni1	135.2 (2)	C54—C55A—H55F	109.5
N4—N3—Ni1	119.83 (19)	H55D—C55A—H55F	109.5
C10—N4—N3	112.8 (3)	H55E—C55A—H55F	109.5
C10—N4—H4N	128 (2)	C54—C56A—H56D	109.5
N3—N4—H4N	119 (2)	C54—C56A—H56E	109.5
N3—C8—C9	110.6 (3)	H56D—C56A—H56E	109.5
N3—C8—H8	124.7	C54—C56A—H56F	109.5
C9—C8—H8	124.7	H56D—C56A—H56F	109.5
C10—C9—C8	105.8 (3)	H56E—C56A—H56F	109.5
C10—C9—H9	127.1	C54—C57A—H57D	109.5
C8—C9—H9	127.1	C54—C57A—H57E	109.5
N4—C10—C9	106.0 (3)	H57D—C57A—H57E	109.5
N4—C10—C11	121.6 (3)	C54—C57A—H57F	109.5
C9—C10—C11	132.4 (3)	H57D—C57A—H57F	109.5
C13A—C11—C13	89.0 (8)	H57E—C57A—H57F	109.5
C13A—C11—C14B	130.3 (9)	C54—C55B—H55G	109.5
C13—C11—C14B	91.1 (8)	C54—C55B—H55H	109.5
C13A—C11—C10	112.9 (6)	H55G—C55B—H55H	109.5
C13—C11—C10	113.4 (7)	C54—C55B—H55I	109.5
C14B—C11—C10	112.4 (7)	H55G—C55B—H55I	109.5
C13A—C11—C12B	72.0 (8)	H55H—C55B—H55I	109.5
C14B—C11—C12B	111.1 (7)	C54—C56B—H56G	109.5
C10—C11—C12B	108.4 (6)	C54—C56B—H56H	109.5
C13A—C11—C14A	114.7 (8)	H56G—C56B—H56H	109.5
C13—C11—C14A	119.6 (9)	C54—C56B—H56I	109.5
C10—C11—C14A	106.7 (9)	H56G—C56B—H56I	109.5
C12B—C11—C14A	137.4 (9)	H56H—C56B—H56I	109.5
C13—C11—C12	108.5 (8)	C54—C57B—H57G	109.5
C14B—C11—C12	118.8 (1)	C54—C57B—H57H	109.5
C10—C11—C12	111.1 (8)	H57G—C57B—H57H	109.5
C12B—C11—C12	93.1 (8)	C54—C57B—H57I	109.5
C14A—C11—C12	96.2 (1)	H57G—C57B—H57I	109.5
C13—C11—C13B	121.7 (9)	H57H—C57B—H57I	109.5
C14B—C11—C13B	107.8 (7)	C58—N53—N54	104.3 (3)
C10—C11—C13B	108.9 (7)	C58—N53—Ni2	135.3 (2)
C12B—C11—C13B	108.0 (8)	N54—N53—Ni2	117.83 (19)
C14A—C11—C13B	82.2 (8)	C60—N54—N53	112.9 (3)
C13A—C11—C14	122.20 (11)	C60—N54—H54N	131 (3)
C13—C11—C14	108.6 (8)	N53—N54—H54N	116 (3)
C10—C11—C14	109.2 (1)	N53—C58—C59	111.1 (3)
C12B—C11—C14	127.7 (8)	N53—C58—H58	124.4
C12—C11—C14	105.8 (9)	C59—C58—H58	124.4
C13B—C11—C14	92.6 (1)	C60—C59—C58	105.8 (3)
C13A—C11—C12A	110.6 (7)	C60—C59—H59	127.1
C14B—C11—C12A	76.2 (7)	C58—C59—H59	127.1
C10—C11—C12A	104.3 (6)	N54—C60—C59	105.9 (3)
C14A—C11—C12A	106.8 (7)	N54—C60—C61	122.3 (3)
C12—C11—C12A	129.5 (8)	C59—C60—C61	131.8 (3)
C13B—C11—C12A	141.3 (9)	C60—C61—C62	109.2 (6)
C14—C11—C12A	94.8 (8)	C60—C61—C64A	111.9 (5)
C11—C12—H12A	109.5	C62—C61—C64A	93.1 (7)
C11—C12—H12B	109.5	C60—C61—C63A	106.8 (7)
H12A—C12—H12B	109.5	C62—C61—C63A	123.0 (7)
C11—C12—H12C	109.5	C64A—C61—C63A	112.5 (6)
H12A—C12—H12C	109.5	C60—C61—C63	108.6 (5)
H12B—C12—H12C	109.5	C62—C61—C63	111.6 (6)
C11—C13—H13A	109.5	C63A—C61—C63	96.6 (8)
C11—C13—H13B	109.5	C60—C61—C62A	109.9 (6)
H13A—C13—H13B	109.5	C64A—C61—C62A	107.7 (6)
C11—C13—H13C	109.5	C63A—C61—C62A	108.1 (5)
H13A—C13—H13C	109.5	C63—C61—C62A	124.9 (8)
H13B—C13—H13C	109.5	C60—C61—C64	108.7 (7)
C11—C14—H14A	109.5	C62—C61—C64	109.9 (6)
C11—C14—H14B	109.5	C64A—C61—C64	122.6 (8)
H14A—C14—H14B	109.5	C63—C61—C64	108.8 (6)
C11—C14—H14C	109.5	C62A—C61—C64	94.3 (7)
H14A—C14—H14C	109.5	C61—C62—H62A	109.5
H14B—C14—H14C	109.5	C61—C62—H62B	109.5
C11—C12A—H12D	109.5	H62A—C62—H62B	109.5
C11—C12A—H12E	109.5	C61—C62—H62C	109.5
H12D—C12A—H12E	109.5	H62A—C62—H62C	109.5
C11—C12A—H12F	109.5	H62B—C62—H62C	109.5
H12D—C12A—H12F	109.5	C61—C63—H63A	109.5
H12E—C12A—H12F	109.5	C61—C63—H63B	109.5
C11—C13A—H13D	109.5	H63A—C63—H63B	109.5
C11—C13A—H13E	109.5	C61—C63—H63C	109.5
H13D—C13A—H13E	109.5	H63A—C63—H63C	109.5
C11—C13A—H13F	109.5	H63B—C63—H63C	109.5
H13D—C13A—H13F	109.5	C61—C64—H64A	109.5
H13E—C13A—H13F	109.5	C61—C64—H64B	109.5
C11—C14A—H14D	109.5	H64A—C64—H64B	109.5
C11—C14A—H14E	109.5	C61—C64—H64C	109.5
H14D—C14A—H14E	109.5	H64A—C64—H64C	109.5
C11—C14A—H14F	109.5	H64B—C64—H64C	109.5
H14D—C14A—H14F	109.5	C61—C62A—H62D	109.5
H14E—C14A—H14F	109.5	C61—C62A—H62E	109.5
C11—C12B—H12G	109.5	H62D—C62A—H62E	109.5
C11—C12B—H12H	109.5	C61—C62A—H62F	109.5
H12G—C12B—H12H	109.5	H62D—C62A—H62F	109.5
C11—C12B—H12I	109.5	H62E—C62A—H62F	109.5
H12G—C12B—H12I	109.5	C61—C63A—H63D	109.5
H12H—C12B—H12I	109.5	C61—C63A—H63E	109.5
C11—C13B—H13G	109.5	H63D—C63A—H63E	109.5
C11—C13B—H13H	109.5	C61—C63A—H63F	109.5
H13G—C13B—H13H	109.5	H63D—C63A—H63F	109.5
C11—C13B—H13I	109.5	H63E—C63A—H63F	109.5
H13G—C13B—H13I	109.5	C61—C64A—H64D	109.5
H13H—C13B—H13I	109.5	C61—C64A—H64E	109.5
C11—C14B—H14G	109.5	H64D—C64A—H64E	109.5
C11—C14B—H14H	109.5	C61—C64A—H64F	109.5
H14G—C14B—H14H	109.5	H64D—C64A—H64F	109.5
C11—C14B—H14I	109.5	H64E—C64A—H64F	109.5
H14G—C14B—H14I	109.5
N3^i—Ni1—N1—C1	81.3 (3)	N53^ii—Ni2—N51—C51	−70.7 (4)
N3—Ni1—N1—C1	−98.7 (3)	N53—Ni2—N51—C51	109.3 (4)
Br1^i—Ni1—N1—C1	−8.7 (3)	Br2^ii—Ni2—N51—C51	−161.5 (3)
Br1—Ni1—N1—C1	171.3 (3)	Br2—Ni2—N51—C51	18.5 (3)
N3^i—Ni1—N1—N2	−110.9 (2)	N53^ii—Ni2—N51—N52	122.5 (2)
N3—Ni1—N1—N2	69.1 (2)	N53—Ni2—N51—N52	−57.5 (2)
Br1^i—Ni1—N1—N2	159.2 (2)	Br2^ii—Ni2—N51—N52	31.6 (2)
Br1—Ni1—N1—N2	−20.8 (2)	Br2—Ni2—N51—N52	−148.4 (2)
C1—N1—N2—C3	−0.3 (3)	C51—N51—N52—C53	0.0 (4)
Ni1—N1—N2—C3	−171.4 (2)	Ni2—N51—N52—C53	170.4 (2)
N2—N1—C1—C2	0.9 (4)	N52—N51—C51—C52	0.0 (4)
Ni1—N1—C1—C2	170.0 (2)	Ni2—N51—C51—C52	−168.1 (3)
N1—C1—C2—C3	−1.1 (4)	N51—C51—C52—C53	0.1 (5)
N1—N2—C3—C2	−0.4 (4)	N51—N52—C53—C52	0.1 (4)
N1—N2—C3—C4	180.0 (3)	N51—N52—C53—C54	−178.6 (3)
C1—C2—C3—N2	0.9 (4)	C51—C52—C53—N52	−0.1 (4)
C1—C2—C3—C4	−179.5 (3)	C51—C52—C53—C54	178.4 (4)
N2—C3—C4—C6A	−90.8 (6)	N52—C53—C54—C56	−64.3 (8)
C2—C3—C4—C6A	89.7 (6)	C52—C53—C54—C56	117.4 (8)
N2—C3—C4—C7	−152.0 (4)	N52—C53—C54—C57A	89.6 (8)
C2—C3—C4—C7	28.5 (6)	C52—C53—C54—C57A	−88.8 (8)
N2—C3—C4—C5	87.3 (5)	N52—C53—C54—C55	174.7 (6)
C2—C3—C4—C5	−92.3 (5)	C52—C53—C54—C55	−3.6 (8)
N2—C3—C4—C5A	148.4 (6)	N52—C53—C54—C57	58.5 (8)
C2—C3—C4—C5A	−31.1 (7)	C52—C53—C54—C57	−119.8 (8)
N2—C3—C4—C6	−30.6 (5)	N52—C53—C54—C55A	−146.7 (7)
C2—C3—C4—C6	149.9 (5)	C52—C53—C54—C55A	35.0 (8)
N2—C3—C4—C7A	29.4 (6)	N52—C53—C54—C56A	−30.3 (7)
C2—C3—C4—C7A	−150.2 (6)	C52—C53—C54—C56A	151.4 (7)
N1—Ni1—N3—C8	76.3 (3)	N52—C53—C54—C55B	−166.8 (6)
N1^i—Ni1—N3—C8	−103.7 (3)	C52—C53—C54—C55B	14.8 (7)
Br1^i—Ni1—N3—C8	−13.7 (3)	N52—C53—C54—C57B	72.4 (8)
Br1—Ni1—N3—C8	166.3 (3)	C52—C53—C54—C57B	−106.0 (8)
N1—Ni1—N3—N4	−97.6 (2)	N52—C53—C54—C56B	−45.5 (7)
N1^i—Ni1—N3—N4	82.4 (2)	C52—C53—C54—C56B	136.2 (7)
Br1^i—Ni1—N3—N4	172.5 (2)	N51^ii—Ni2—N53—C58	−86.0 (3)
Br1—Ni1—N3—N4	−7.5 (2)	N51—Ni2—N53—C58	94.0 (3)
C8—N3—N4—C10	−0.7 (3)	Br2^ii—Ni2—N53—C58	3.7 (3)
Ni1—N3—N4—C10	174.88 (19)	Br2—Ni2—N53—C58	−176.3 (3)
N4—N3—C8—C9	0.1 (4)	N51^ii—Ni2—N53—N54	115.4 (2)
Ni1—N3—C8—C9	−174.4 (3)	N51—Ni2—N53—N54	−64.6 (2)
N3—C8—C9—C10	0.5 (5)	Br2^ii—Ni2—N53—N54	−154.9 (2)
N3—N4—C10—C9	1.0 (4)	Br2—Ni2—N53—N54	25.1 (2)
N3—N4—C10—C11	−178.1 (3)	C58—N53—N54—C60	−0.2 (4)
C8—C9—C10—N4	−0.8 (4)	Ni2—N53—N54—C60	164.4 (2)
C8—C9—C10—C11	178.1 (3)	N54—N53—C58—C59	0.5 (4)
N4—C10—C11—C13A	−3.5 (7)	Ni2—N53—C58—C59	−160.0 (3)
C9—C10—C11—C13A	177.7 (7)	N53—C58—C59—C60	−0.7 (5)
N4—C10—C11—C13	95.8 (7)	N53—N54—C60—C59	−0.2 (4)
C9—C10—C11—C13	−83.0 (7)	N53—N54—C60—C61	179.8 (3)
N4—C10—C11—C14B	−162.6 (7)	C58—C59—C60—N54	0.5 (4)
C9—C10—C11—C14B	18.6 (8)	C58—C59—C60—C61	−179.5 (4)
N4—C10—C11—C12B	74.2 (7)	N54—C60—C61—C62	−86.0 (6)
C9—C10—C11—C12B	−104.6 (7)	C59—C60—C61—C62	94.1 (6)
N4—C10—C11—C14A	−130.5 (7)	N54—C60—C61—C64A	15.6 (7)
C9—C10—C11—C14A	50.7 (8)	C59—C60—C61—C64A	−164.4 (6)
N4—C10—C11—C12	−26.7 (7)	N54—C60—C61—C63A	139.1 (6)
C9—C10—C11—C12	154.5 (6)	C59—C60—C61—C63A	−40.9 (7)
N4—C10—C11—C13B	−43.2 (7)	N54—C60—C61—C63	35.9 (6)
C9—C10—C11—C13B	138.0 (7)	C59—C60—C61—C63	−144.1 (6)
N4—C10—C11—C14	−143.0 (7)	N54—C60—C61—C62A	−103.9 (6)
C9—C10—C11—C14	38.2 (8)	C59—C60—C61—C62A	76.1 (7)
N4—C10—C11—C12A	116.6 (6)	N54—C60—C61—C64	154.1 (5)
C9—C10—C11—C12A	−62.2 (7)	C59—C60—C61—C64	−25.9 (7)

Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) −x, −y+2, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2N···Br1	0.91 (4)	2.46 (4)	3.198 (2)	139 (3)
N4—H4N···Br1	0.91 (4)	2.40 (4)	3.148 (2)	139 (3)
N52—H52N···Br2^ii	0.84 (4)	2.62 (4)	3.257 (2)	133 (3)
N54—H54N···Br2	0.84 (4)	2.53 (4)	3.232 (2)	141 (3)

Symmetry code: (ii) −x, −y+2, −z.