Download citation
Download citation
link to html
Tridentate tris­pyrazolylborate (Tp) ligands, introduced by Trofimenko in 1966, have been widely utilized in metal coordination chemistry because of the relatively facile synthetic modification of their electronic and steric factors. The title heteroscorpionate, [Ni(C27H16BBr6N6)(C24H40BN6)], features one ligand, namely hydro­tris­(3-neo­pentyl­pyrazol­yl)borate, that has previously displayed variable steric effects, and a brominated ligand, namely tris­(3,4-di­bromo-5-phenyl­pyrazol­yl)hydro­borate, that, atypical in tris­pyrazolylborate chemistry, coordinates such that the less bulky pyrazole substituent is oriented facing toward the metal ion. The potential mol­ecular threefold symmetry in scorpionates can allow axial chirality. Although crystallized in the centrosymmetric P\overline{1} space group, a closer inspection of the structure of the title compound reveals axial diastereomers.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229616001376/fo3001sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229616001376/fo3001Isup2.hkl
Contains datablock I

CCDC reference: 1448808

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SHELXTL (Sheldrick, 2008); data reduction: SHELXTL (Sheldrick, 2008); program(s) used to solve structure: SHELXL97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: Mercury (Bruno et al., 2002).

[Hydrotris(3,4-dibromo-5-phenyl-pyrazolyl)borato-κN2][hydrotris(3-neopentylpyrazolyl-κN2)lborato]nickel(II) top
Crystal data top
[Ni(C27H16BBr6N6)(C24H40BN6)]Z = 4
Mr = 1396.86F(000) = 2776
Triclinic, P1Dx = 1.663 Mg m3
a = 12.833 (5) ÅMo Kα radiation, λ = 0.71073 Å
b = 21.295 (8) ÅCell parameters from 1016 reflections
c = 22.787 (9) Åθ = 2.6–24.5°
α = 69.299 (6)°µ = 4.69 mm1
β = 74.191 (6)°T = 120 K
γ = 89.546 (6)°Block, violet
V = 5578 (4) Å30.40 × 0.30 × 0.20 mm
Data collection top
Bruker APEX
diffractometer
18299 reflections with I > 2σ(I)
Detector resolution: 836.6 pixels mm-1Rint = 0.042
ω scansθmax = 28.3°, θmin = 1.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 1617
Tmin = 0.614, Tmax = 0.746k = 2827
62529 measured reflectionsl = 2929
25046 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.040Hydrogen site location: mixed
wR(F2) = 0.095H atoms treated by a mixture of independent and constrained refinement
S = 1.01 w = 1/[σ2(Fo2) + (0.0425P)2]
where P = (Fo2 + 2Fc2)/3
25046 reflections(Δ/σ)max = 0.002
1327 parametersΔρmax = 1.30 e Å3
0 restraintsΔρmin = 0.82 e Å3
Special details top

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ni10.05703 (3)0.17694 (2)0.79264 (2)0.01714 (9)
Ni20.44685 (3)0.18418 (2)0.28625 (2)0.01830 (10)
B10.1004 (3)0.30268 (19)0.68684 (18)0.0170 (8)
H10.154 (3)0.3459 (16)0.6518 (15)0.020*
B20.2092 (3)0.0531 (2)0.89323 (19)0.0205 (8)
H20.265 (3)0.0060 (16)0.9306 (16)0.025*
B30.6094 (3)0.30653 (19)0.17758 (19)0.0192 (8)
H30.663 (3)0.3490 (16)0.1405 (16)0.023*
B40.2911 (3)0.0628 (2)0.3889 (2)0.0210 (8)
H40.237 (3)0.0161 (16)0.4262 (16)0.025*
N10.0626 (2)0.23040 (13)0.69611 (13)0.0187 (6)
N20.0205 (2)0.27938 (13)0.65639 (13)0.0184 (6)
N30.1139 (2)0.18296 (13)0.75498 (13)0.0179 (6)
N40.1677 (2)0.24451 (13)0.71256 (13)0.0177 (6)
N50.0335 (2)0.27282 (13)0.79886 (13)0.0185 (6)
N60.0325 (2)0.32183 (13)0.74414 (13)0.0168 (6)
N70.2275 (2)0.17417 (13)0.82824 (13)0.0195 (6)
N80.2770 (2)0.11232 (13)0.87122 (13)0.0196 (6)
N90.0747 (2)0.08544 (13)0.78054 (13)0.0198 (6)
N100.1460 (2)0.03782 (13)0.83265 (13)0.0199 (6)
N110.0491 (2)0.12569 (13)0.88764 (13)0.0199 (6)
N120.1293 (2)0.07410 (13)0.92412 (14)0.0206 (6)
N130.4320 (2)0.24246 (13)0.19342 (13)0.0198 (6)
N140.5109 (2)0.29400 (13)0.15360 (13)0.0185 (6)
N150.4905 (2)0.27629 (13)0.29394 (13)0.0179 (6)
N160.5636 (2)0.32297 (13)0.24012 (13)0.0173 (6)
N170.6130 (2)0.18347 (14)0.24092 (14)0.0219 (6)
N180.6690 (2)0.24258 (13)0.19419 (13)0.0184 (6)
N190.4628 (2)0.12890 (13)0.37812 (13)0.0202 (6)
N200.3781 (2)0.08074 (13)0.41736 (14)0.0213 (6)
N210.2785 (2)0.18653 (13)0.32920 (13)0.0192 (6)
N220.2262 (2)0.12433 (13)0.36893 (13)0.0210 (6)
N230.4145 (2)0.09529 (13)0.27316 (14)0.0219 (6)
N240.3468 (2)0.04749 (13)0.32718 (14)0.0206 (6)
Br10.24651 (3)0.16504 (2)0.68837 (2)0.02784 (9)
Br20.13566 (3)0.28412 (2)0.52369 (2)0.03836 (11)
Br30.16048 (3)0.05061 (2)0.81780 (2)0.02780 (9)
Br40.42554 (3)0.13643 (2)0.72477 (3)0.05349 (14)
Br50.17373 (3)0.25765 (2)0.92265 (2)0.02550 (8)
Br60.08256 (3)0.43544 (2)0.85178 (2)0.02936 (9)
Br70.23964 (3)0.18098 (2)0.19119 (2)0.03064 (9)
Br80.32697 (3)0.31015 (2)0.03202 (2)0.03231 (10)
Br90.36423 (3)0.26173 (2)0.42083 (2)0.02442 (8)
Br100.50189 (3)0.43137 (2)0.35610 (2)0.03766 (11)
Br110.64959 (3)0.04837 (2)0.30331 (2)0.03103 (9)
Br120.91386 (3)0.12198 (2)0.19552 (2)0.03712 (10)
C10.1231 (3)0.22584 (17)0.65813 (17)0.0218 (8)
C20.0811 (3)0.27213 (17)0.59462 (17)0.0229 (8)
C30.0117 (3)0.30565 (16)0.59424 (16)0.0209 (7)
C40.0912 (3)0.35817 (17)0.54144 (16)0.0218 (8)
C50.0569 (3)0.41533 (18)0.50075 (17)0.0278 (8)
H50.01850.41880.50530.033*
C60.1328 (3)0.46717 (18)0.45365 (18)0.0312 (9)
H60.10950.50590.42580.037*
C70.2415 (3)0.4622 (2)0.44761 (18)0.0354 (10)
H70.29310.49820.41610.042*
C80.2770 (3)0.4054 (2)0.48680 (17)0.0324 (9)
H80.35250.40260.48240.039*
C90.2021 (3)0.35316 (18)0.53226 (17)0.0265 (8)
H90.22650.31320.55760.032*
C100.1912 (3)0.14134 (16)0.76310 (16)0.0208 (7)
C110.2937 (3)0.17517 (18)0.72674 (18)0.0268 (8)
C120.2768 (3)0.24137 (16)0.69517 (17)0.0210 (7)
C130.3564 (3)0.29951 (17)0.65089 (17)0.0232 (8)
C140.4405 (3)0.29345 (19)0.60032 (19)0.0327 (9)
H140.44700.25140.59450.039*
C150.5151 (3)0.3484 (2)0.5583 (2)0.0411 (11)
H150.57310.34340.52460.049*
C160.5060 (3)0.4096 (2)0.5651 (2)0.0398 (10)
H160.55660.44710.53580.048*
C170.4226 (3)0.41651 (19)0.6148 (2)0.0351 (10)
H170.41520.45910.61940.042*
C180.3499 (3)0.36160 (18)0.65806 (18)0.0276 (8)
H180.29460.36640.69320.033*
C190.0759 (3)0.30319 (17)0.84119 (16)0.0197 (7)
C200.0389 (3)0.37120 (16)0.81407 (16)0.0189 (7)
C210.0302 (3)0.38260 (16)0.75212 (16)0.0182 (7)
C220.0908 (3)0.44553 (16)0.70236 (16)0.0202 (7)
C230.1498 (3)0.48678 (17)0.72059 (18)0.0250 (8)
H230.15100.47330.76480.030*
C240.2062 (3)0.54695 (18)0.67486 (18)0.0292 (9)
H240.24530.57460.68810.035*
C250.2064 (3)0.56695 (18)0.61110 (19)0.0317 (9)
H250.24580.60830.58010.038*
C260.1491 (3)0.52712 (18)0.59134 (18)0.0302 (9)
H260.14990.54090.54670.036*
C270.0907 (3)0.46708 (17)0.63682 (17)0.0257 (8)
H270.05020.44040.62330.031*
C280.3076 (3)0.21467 (17)0.81804 (17)0.0220 (8)
C290.4089 (3)0.17741 (18)0.85507 (18)0.0299 (9)
H290.47890.19300.85720.036*
C300.3851 (3)0.11387 (17)0.88743 (18)0.0254 (8)
H300.43700.07690.91660.031*
C310.2799 (3)0.28578 (17)0.76950 (19)0.0301 (9)
H31A0.26330.28360.72530.036*
H31B0.21160.30330.77310.036*
C320.3608 (3)0.33847 (18)0.77232 (19)0.0308 (9)
C330.2997 (3)0.40704 (19)0.7251 (2)0.0443 (11)
H33A0.27000.40550.68130.066*
H33B0.24020.41740.74060.066*
H33C0.35000.44210.72330.066*
C340.3972 (4)0.3401 (2)0.8426 (2)0.0545 (13)
H34A0.43850.37900.84240.082*
H34B0.33290.34380.85690.082*
H34C0.44310.29850.87260.082*
C350.4585 (3)0.3273 (2)0.7518 (2)0.0500 (12)
H35A0.43470.32090.70980.075*
H35B0.50030.36660.74710.075*
H35C0.50440.28710.78500.075*
C360.0355 (3)0.05743 (17)0.73520 (17)0.0215 (7)
C370.0849 (3)0.00883 (17)0.75876 (18)0.0253 (8)
H370.07370.04000.73690.030*
C380.1527 (3)0.01904 (17)0.82009 (18)0.0254 (8)
H380.19720.05950.84890.031*
C390.0528 (3)0.09589 (17)0.67342 (16)0.0238 (8)
H39A0.12320.08840.68370.029*
H39B0.04370.14440.66320.029*
C400.0642 (3)0.08182 (18)0.60918 (18)0.0282 (8)
C410.1487 (3)0.1372 (2)0.55460 (18)0.0385 (10)
H41A0.21630.13680.56680.058*
H41B0.12050.18120.54850.058*
H41C0.16310.12880.51370.058*
C420.1072 (3)0.01326 (19)0.61415 (19)0.0360 (10)
H42A0.12390.00890.57120.054*
H42B0.05180.02290.64620.054*
H42C0.17340.01000.62820.054*
C430.0422 (3)0.0849 (2)0.59244 (19)0.0394 (10)
H43A0.06980.12860.58960.059*
H43B0.09520.04860.62660.059*
H43C0.03060.07940.55020.059*
C440.0073 (3)0.13156 (17)0.92818 (17)0.0218 (7)
C450.0396 (3)0.08366 (17)0.99094 (17)0.0249 (8)
H450.01740.07671.02910.030*
C460.1238 (3)0.04906 (17)0.98593 (17)0.0239 (8)
H460.17100.01291.02070.029*
C470.1070 (3)0.18116 (19)0.90016 (18)0.0304 (9)
H47A0.08870.22340.87020.036*
H47B0.16360.16320.87280.036*
C480.1595 (3)0.20061 (19)0.94467 (18)0.0322 (9)
C490.2538 (3)0.25512 (18)0.89896 (19)0.0352 (10)
H49A0.29200.26830.92530.053*
H49B0.22470.29460.87290.053*
H49C0.30470.23710.86960.053*
C500.0764 (4)0.2316 (2)0.9866 (2)0.0607 (14)
H50A0.01510.19781.01530.091*
H50B0.04980.27040.95790.091*
H50C0.11130.24651.01340.091*
C510.2046 (4)0.1436 (2)0.9881 (2)0.0607 (15)
H51A0.14460.11171.02180.091*
H51B0.24810.16121.00910.091*
H51C0.25050.12040.96180.091*
C520.3645 (3)0.24155 (17)0.15863 (17)0.0221 (8)
C530.3979 (3)0.29143 (17)0.09722 (16)0.0218 (8)
C540.4920 (3)0.32550 (16)0.09475 (16)0.0203 (7)
C550.5575 (3)0.38643 (17)0.04351 (16)0.0210 (7)
C560.5921 (3)0.39101 (18)0.02158 (17)0.0262 (8)
H560.57650.35380.03270.031*
C570.6492 (3)0.45003 (19)0.07013 (18)0.0338 (9)
H570.67190.45340.11460.041*
C580.6731 (3)0.5040 (2)0.05370 (19)0.0355 (10)
H580.71300.54410.08690.043*
C590.6391 (3)0.49950 (18)0.01064 (19)0.0320 (9)
H590.65650.53630.02180.038*
C600.5799 (3)0.44179 (17)0.05866 (18)0.0255 (8)
H600.55400.43970.10260.031*
C610.4615 (3)0.30539 (16)0.33822 (15)0.0185 (7)
C620.5139 (3)0.36998 (17)0.31340 (17)0.0218 (8)
C630.5785 (3)0.38030 (16)0.25107 (16)0.0191 (7)
C640.6513 (3)0.44038 (17)0.20301 (16)0.0222 (8)
C650.7601 (3)0.43726 (17)0.17323 (17)0.0237 (8)
H650.78980.39510.18320.028*
C660.8254 (3)0.49506 (18)0.12925 (18)0.0289 (9)
H660.89950.49240.10870.035*
C670.7829 (3)0.55711 (18)0.11508 (18)0.0310 (9)
H670.82810.59680.08510.037*
C680.6759 (3)0.56109 (18)0.14428 (18)0.0323 (9)
H680.64730.60370.13440.039*
C690.6089 (3)0.50347 (17)0.18822 (17)0.0266 (8)
H690.53470.50660.20820.032*
C700.6865 (3)0.13822 (16)0.24721 (17)0.0227 (8)
C710.7881 (3)0.16752 (17)0.20557 (17)0.0241 (8)
C720.7771 (3)0.23386 (17)0.17288 (16)0.0218 (8)
C730.8611 (3)0.28916 (17)0.12678 (17)0.0223 (8)
C740.9523 (3)0.29904 (19)0.14643 (19)0.0304 (9)
H740.95920.26980.18750.036*
C751.0322 (3)0.3513 (2)0.1060 (2)0.0393 (10)
H751.09440.35740.11920.047*
C761.0222 (3)0.3945 (2)0.0470 (2)0.0413 (11)
H761.07660.43080.01980.050*
C770.9325 (3)0.3850 (2)0.02706 (18)0.0379 (10)
H770.92550.41490.01370.046*
C780.8531 (3)0.33209 (18)0.06630 (18)0.0294 (9)
H780.79290.32510.05180.035*
C790.5267 (3)0.13106 (16)0.41602 (17)0.0217 (8)
C800.4799 (3)0.08510 (17)0.47982 (18)0.0273 (8)
H800.50670.07660.51660.033*
C810.3874 (3)0.05500 (17)0.47809 (17)0.0251 (8)
H810.33790.02130.51430.030*
C820.6324 (3)0.17510 (18)0.38538 (18)0.0270 (8)
H82A0.61920.21800.35380.032*
H82B0.68360.15300.35950.032*
C830.6922 (3)0.19343 (18)0.42849 (19)0.0295 (9)
C840.7870 (3)0.24630 (19)0.3804 (2)0.0383 (10)
H84A0.83530.22670.35150.057*
H84B0.82800.26020.40500.057*
H84C0.75820.28570.35410.057*
C850.6178 (3)0.2255 (2)0.4727 (2)0.0441 (11)
H85A0.59020.26500.44570.066*
H85B0.65910.23940.49720.066*
H85C0.55660.19260.50340.066*
C860.7385 (3)0.13333 (19)0.4687 (2)0.0406 (11)
H86A0.67890.09990.50070.061*
H86B0.78170.14800.49180.061*
H86C0.78490.11310.43970.061*
C870.2018 (3)0.22927 (17)0.32221 (17)0.0219 (8)
C880.0993 (3)0.19373 (18)0.35746 (18)0.0278 (8)
H880.03060.21140.36080.033*
C890.1185 (3)0.12780 (18)0.38629 (17)0.0261 (8)
H890.06490.09120.41370.031*
C900.2334 (3)0.30272 (17)0.27971 (18)0.0264 (8)
H90A0.23950.30730.23410.032*
H90B0.30700.31460.28080.032*
C910.1600 (3)0.35618 (18)0.29512 (19)0.0292 (9)
C920.2274 (4)0.42491 (19)0.2564 (2)0.0474 (12)
H92A0.18140.46100.26060.071*
H92B0.25510.43060.21010.071*
H92C0.28870.42710.27380.071*
C930.1255 (4)0.3458 (2)0.3679 (2)0.0504 (12)
H93A0.19030.34760.38230.076*
H93B0.08330.30180.39320.076*
H93C0.08060.38150.37470.076*
C940.0589 (3)0.3575 (2)0.2712 (2)0.0417 (11)
H94A0.01370.39160.28150.063*
H94B0.01690.31310.29310.063*
H94C0.08150.36860.22370.063*
C950.4484 (3)0.06742 (18)0.22729 (17)0.0252 (8)
C960.3995 (3)0.00108 (17)0.25237 (18)0.0268 (8)
H960.40730.02990.23040.032*
C970.3378 (3)0.00988 (17)0.31561 (18)0.0245 (8)
H970.29610.05080.34580.029*
C980.5339 (3)0.1060 (2)0.16389 (18)0.0387 (10)
H98A0.60510.10070.17320.046*
H98B0.52220.15430.15320.046*
C990.5460 (3)0.09149 (18)0.10185 (18)0.0251 (8)
C1000.6255 (3)0.1470 (2)0.04592 (19)0.0423 (11)
H10A0.59530.19040.04010.063*
H10B0.63790.13770.00550.063*
H10C0.69470.14850.05610.063*
C1010.4374 (3)0.0935 (2)0.0860 (2)0.0536 (13)
H10D0.38340.05980.12260.080*
H10E0.44680.08350.04620.080*
H10F0.41240.13850.07920.080*
C1020.5867 (4)0.0231 (2)0.1060 (2)0.0501 (12)
H10G0.65410.01930.11880.075*
H10H0.60070.01880.06320.075*
H10I0.53140.01280.13870.075*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0172 (2)0.0148 (2)0.0194 (2)0.00027 (17)0.00509 (18)0.00630 (18)
Ni20.0185 (2)0.0161 (2)0.0209 (2)0.00249 (17)0.00498 (18)0.00784 (18)
B10.019 (2)0.019 (2)0.0164 (19)0.0009 (16)0.0058 (16)0.0106 (16)
B20.018 (2)0.021 (2)0.021 (2)0.0015 (16)0.0029 (16)0.0088 (17)
B30.019 (2)0.020 (2)0.021 (2)0.0016 (16)0.0068 (17)0.0102 (17)
B40.018 (2)0.020 (2)0.024 (2)0.0005 (16)0.0057 (17)0.0073 (17)
N10.0206 (15)0.0146 (14)0.0218 (15)0.0005 (11)0.0064 (12)0.0076 (12)
N20.0163 (14)0.0185 (14)0.0195 (15)0.0002 (11)0.0049 (12)0.0062 (12)
N30.0192 (15)0.0146 (14)0.0201 (15)0.0006 (11)0.0059 (12)0.0063 (12)
N40.0172 (14)0.0166 (14)0.0200 (15)0.0001 (11)0.0065 (12)0.0068 (12)
N50.0150 (14)0.0185 (15)0.0200 (15)0.0008 (11)0.0030 (12)0.0063 (12)
N60.0158 (14)0.0155 (14)0.0177 (15)0.0006 (11)0.0043 (12)0.0049 (12)
N70.0207 (15)0.0172 (14)0.0202 (15)0.0025 (12)0.0036 (12)0.0080 (12)
N80.0194 (15)0.0175 (15)0.0204 (15)0.0046 (12)0.0033 (12)0.0067 (12)
N90.0213 (15)0.0161 (14)0.0218 (16)0.0006 (12)0.0075 (12)0.0057 (12)
N100.0211 (15)0.0150 (14)0.0200 (15)0.0018 (12)0.0019 (12)0.0050 (12)
N110.0209 (15)0.0152 (14)0.0223 (16)0.0019 (12)0.0048 (13)0.0061 (12)
N120.0193 (15)0.0158 (14)0.0263 (16)0.0002 (12)0.0053 (13)0.0082 (13)
N130.0180 (15)0.0200 (15)0.0207 (15)0.0052 (12)0.0036 (12)0.0080 (12)
N140.0173 (14)0.0192 (15)0.0182 (15)0.0027 (11)0.0031 (12)0.0072 (12)
N150.0185 (14)0.0154 (14)0.0180 (15)0.0017 (11)0.0051 (12)0.0040 (12)
N160.0173 (14)0.0148 (14)0.0212 (15)0.0012 (11)0.0063 (12)0.0075 (12)
N170.0234 (16)0.0195 (15)0.0238 (16)0.0014 (12)0.0048 (13)0.0105 (13)
N180.0179 (14)0.0169 (14)0.0213 (15)0.0019 (11)0.0055 (12)0.0081 (12)
N190.0221 (15)0.0153 (14)0.0242 (16)0.0017 (12)0.0063 (13)0.0086 (12)
N200.0194 (15)0.0188 (15)0.0267 (17)0.0002 (12)0.0062 (13)0.0095 (13)
N210.0199 (15)0.0180 (15)0.0221 (16)0.0001 (12)0.0065 (12)0.0098 (12)
N220.0203 (15)0.0206 (15)0.0224 (16)0.0005 (12)0.0038 (13)0.0100 (13)
N230.0245 (16)0.0171 (15)0.0251 (16)0.0051 (12)0.0067 (13)0.0092 (13)
N240.0181 (15)0.0176 (15)0.0265 (16)0.0009 (12)0.0074 (13)0.0077 (13)
Br10.02228 (19)0.0295 (2)0.0361 (2)0.00486 (15)0.00805 (16)0.01726 (17)
Br20.0435 (2)0.0457 (3)0.0321 (2)0.00572 (19)0.02371 (19)0.01178 (19)
Br30.0281 (2)0.01756 (18)0.0343 (2)0.00430 (15)0.00997 (17)0.00463 (16)
Br40.0224 (2)0.0409 (3)0.0699 (3)0.01286 (19)0.0049 (2)0.0054 (2)
Br50.02513 (19)0.02794 (19)0.01939 (18)0.00101 (15)0.00126 (15)0.00772 (15)
Br60.0340 (2)0.0284 (2)0.0307 (2)0.00647 (16)0.00621 (17)0.01910 (17)
Br70.0264 (2)0.0349 (2)0.0319 (2)0.01193 (16)0.00794 (17)0.01365 (17)
Br80.0342 (2)0.0353 (2)0.0324 (2)0.00359 (17)0.01966 (18)0.01042 (18)
Br90.02504 (19)0.02614 (19)0.02008 (18)0.00166 (15)0.00257 (15)0.00894 (15)
Br100.0426 (2)0.0347 (2)0.0370 (2)0.00866 (18)0.00414 (19)0.02601 (19)
Br110.0329 (2)0.01729 (18)0.0402 (2)0.00335 (15)0.00897 (18)0.00852 (17)
Br120.0269 (2)0.0309 (2)0.0520 (3)0.01050 (17)0.00649 (19)0.0171 (2)
C10.0171 (17)0.0244 (19)0.030 (2)0.0004 (14)0.0076 (15)0.0164 (16)
C20.0250 (19)0.0253 (19)0.0239 (19)0.0004 (15)0.0116 (16)0.0120 (16)
C30.0222 (18)0.0212 (18)0.0229 (19)0.0059 (14)0.0089 (15)0.0105 (15)
C40.0277 (19)0.0253 (19)0.0157 (18)0.0006 (15)0.0090 (15)0.0092 (15)
C50.027 (2)0.034 (2)0.025 (2)0.0047 (17)0.0101 (17)0.0122 (17)
C60.043 (2)0.027 (2)0.023 (2)0.0057 (18)0.0098 (18)0.0068 (17)
C70.036 (2)0.038 (2)0.021 (2)0.0065 (18)0.0004 (18)0.0027 (18)
C80.023 (2)0.047 (2)0.022 (2)0.0034 (18)0.0035 (16)0.0088 (18)
C90.029 (2)0.029 (2)0.0223 (19)0.0060 (16)0.0061 (16)0.0108 (16)
C100.0238 (19)0.0176 (17)0.0216 (18)0.0027 (14)0.0094 (15)0.0058 (15)
C110.0165 (18)0.027 (2)0.035 (2)0.0054 (15)0.0081 (16)0.0098 (17)
C120.0187 (17)0.0196 (18)0.0259 (19)0.0014 (14)0.0077 (15)0.0088 (15)
C130.0181 (18)0.0239 (19)0.028 (2)0.0049 (15)0.0106 (15)0.0076 (16)
C140.028 (2)0.025 (2)0.039 (2)0.0008 (16)0.0055 (18)0.0071 (18)
C150.027 (2)0.039 (2)0.044 (3)0.0033 (18)0.0019 (19)0.008 (2)
C160.029 (2)0.034 (2)0.045 (3)0.0080 (18)0.012 (2)0.001 (2)
C170.034 (2)0.026 (2)0.053 (3)0.0018 (17)0.021 (2)0.017 (2)
C180.0218 (19)0.031 (2)0.036 (2)0.0045 (16)0.0135 (17)0.0152 (18)
C190.0173 (17)0.0238 (18)0.0142 (17)0.0010 (14)0.0011 (14)0.0050 (14)
C200.0214 (18)0.0185 (17)0.0231 (19)0.0064 (14)0.0083 (15)0.0138 (15)
C210.0185 (17)0.0177 (17)0.0208 (18)0.0020 (14)0.0062 (14)0.0095 (14)
C220.0230 (18)0.0185 (17)0.0229 (19)0.0058 (14)0.0085 (15)0.0109 (15)
C230.031 (2)0.0227 (19)0.026 (2)0.0027 (16)0.0108 (16)0.0122 (16)
C240.029 (2)0.024 (2)0.038 (2)0.0032 (16)0.0111 (18)0.0136 (18)
C250.037 (2)0.021 (2)0.033 (2)0.0018 (17)0.0095 (18)0.0052 (17)
C260.037 (2)0.027 (2)0.025 (2)0.0043 (17)0.0130 (18)0.0056 (17)
C270.029 (2)0.0238 (19)0.028 (2)0.0043 (16)0.0137 (17)0.0091 (16)
C280.0177 (17)0.0238 (19)0.028 (2)0.0053 (15)0.0066 (15)0.0137 (16)
C290.0181 (19)0.029 (2)0.040 (2)0.0024 (16)0.0074 (17)0.0107 (18)
C300.0174 (18)0.0249 (19)0.031 (2)0.0050 (15)0.0031 (16)0.0096 (17)
C310.023 (2)0.025 (2)0.039 (2)0.0055 (16)0.0060 (17)0.0105 (18)
C320.030 (2)0.026 (2)0.036 (2)0.0083 (17)0.0145 (18)0.0088 (18)
C330.045 (3)0.030 (2)0.056 (3)0.013 (2)0.021 (2)0.009 (2)
C340.072 (3)0.051 (3)0.053 (3)0.033 (3)0.023 (3)0.031 (3)
C350.039 (3)0.059 (3)0.053 (3)0.016 (2)0.020 (2)0.016 (3)
C360.0205 (18)0.0237 (19)0.0259 (19)0.0044 (15)0.0097 (15)0.0134 (16)
C370.027 (2)0.0177 (18)0.034 (2)0.0032 (15)0.0090 (17)0.0133 (16)
C380.029 (2)0.0151 (17)0.032 (2)0.0026 (15)0.0085 (17)0.0091 (16)
C390.0200 (18)0.0255 (19)0.028 (2)0.0029 (15)0.0065 (16)0.0132 (16)
C400.028 (2)0.032 (2)0.029 (2)0.0063 (17)0.0065 (17)0.0174 (18)
C410.040 (2)0.045 (3)0.027 (2)0.003 (2)0.0016 (19)0.015 (2)
C420.038 (2)0.039 (2)0.036 (2)0.0048 (19)0.0054 (19)0.023 (2)
C430.036 (2)0.058 (3)0.036 (2)0.010 (2)0.011 (2)0.030 (2)
C440.0218 (18)0.0200 (18)0.0261 (19)0.0052 (14)0.0101 (15)0.0092 (15)
C450.028 (2)0.027 (2)0.0215 (19)0.0024 (16)0.0125 (16)0.0062 (16)
C460.026 (2)0.0218 (18)0.0183 (19)0.0002 (15)0.0050 (15)0.0017 (15)
C470.026 (2)0.036 (2)0.028 (2)0.0068 (17)0.0124 (17)0.0070 (18)
C480.036 (2)0.033 (2)0.030 (2)0.0061 (18)0.0160 (18)0.0090 (18)
C490.036 (2)0.030 (2)0.039 (2)0.0110 (18)0.0149 (19)0.0081 (19)
C500.061 (3)0.068 (3)0.061 (3)0.011 (3)0.005 (3)0.043 (3)
C510.060 (3)0.049 (3)0.064 (3)0.016 (2)0.043 (3)0.007 (3)
C520.0219 (18)0.0227 (18)0.0241 (19)0.0037 (15)0.0058 (15)0.0117 (16)
C530.0237 (19)0.0270 (19)0.0216 (19)0.0037 (15)0.0101 (15)0.0143 (16)
C540.0221 (18)0.0203 (18)0.0206 (18)0.0008 (14)0.0064 (15)0.0098 (15)
C550.0200 (18)0.0224 (18)0.0204 (18)0.0006 (14)0.0075 (15)0.0063 (15)
C560.026 (2)0.027 (2)0.025 (2)0.0037 (16)0.0071 (16)0.0100 (16)
C570.027 (2)0.041 (2)0.023 (2)0.0003 (18)0.0006 (17)0.0061 (18)
C580.029 (2)0.031 (2)0.035 (2)0.0038 (17)0.0084 (18)0.0005 (19)
C590.031 (2)0.026 (2)0.043 (2)0.0005 (17)0.0221 (19)0.0084 (18)
C600.0257 (19)0.027 (2)0.029 (2)0.0048 (16)0.0143 (16)0.0112 (17)
C610.0161 (17)0.0228 (18)0.0146 (17)0.0015 (14)0.0033 (14)0.0052 (14)
C620.0195 (18)0.0223 (18)0.026 (2)0.0008 (14)0.0041 (15)0.0142 (16)
C630.0193 (17)0.0186 (17)0.0226 (19)0.0003 (14)0.0070 (15)0.0106 (15)
C640.0258 (19)0.0241 (19)0.0212 (19)0.0015 (15)0.0054 (15)0.0144 (16)
C650.0237 (19)0.0234 (19)0.029 (2)0.0035 (15)0.0080 (16)0.0156 (16)
C660.026 (2)0.032 (2)0.029 (2)0.0089 (16)0.0024 (17)0.0152 (17)
C670.034 (2)0.028 (2)0.025 (2)0.0136 (17)0.0004 (17)0.0087 (17)
C680.043 (2)0.0198 (19)0.033 (2)0.0009 (17)0.0097 (19)0.0089 (17)
C690.030 (2)0.0193 (18)0.031 (2)0.0021 (15)0.0045 (17)0.0117 (16)
C700.029 (2)0.0134 (17)0.027 (2)0.0043 (15)0.0074 (16)0.0092 (15)
C710.0207 (18)0.0228 (19)0.031 (2)0.0049 (15)0.0071 (16)0.0135 (16)
C720.0187 (18)0.0283 (19)0.0225 (19)0.0008 (15)0.0049 (15)0.0150 (16)
C730.0194 (18)0.0244 (19)0.0233 (19)0.0030 (15)0.0014 (15)0.0126 (16)
C740.0218 (19)0.042 (2)0.030 (2)0.0024 (17)0.0053 (17)0.0172 (19)
C750.024 (2)0.051 (3)0.043 (3)0.0099 (19)0.0027 (19)0.022 (2)
C760.031 (2)0.047 (3)0.036 (2)0.017 (2)0.0114 (19)0.018 (2)
C770.046 (3)0.039 (2)0.019 (2)0.005 (2)0.0027 (18)0.0078 (18)
C780.025 (2)0.037 (2)0.029 (2)0.0006 (17)0.0055 (17)0.0168 (18)
C790.0215 (18)0.0188 (18)0.031 (2)0.0041 (14)0.0125 (16)0.0124 (16)
C800.034 (2)0.0239 (19)0.029 (2)0.0036 (16)0.0158 (17)0.0104 (17)
C810.032 (2)0.0189 (18)0.0203 (19)0.0015 (15)0.0058 (16)0.0036 (15)
C820.024 (2)0.026 (2)0.033 (2)0.0006 (16)0.0110 (17)0.0124 (17)
C830.029 (2)0.026 (2)0.043 (2)0.0013 (16)0.0198 (18)0.0161 (18)
C840.031 (2)0.032 (2)0.061 (3)0.0028 (18)0.024 (2)0.019 (2)
C850.043 (3)0.048 (3)0.060 (3)0.007 (2)0.023 (2)0.036 (2)
C860.042 (3)0.038 (2)0.053 (3)0.005 (2)0.031 (2)0.015 (2)
C870.0220 (18)0.0217 (18)0.027 (2)0.0043 (15)0.0095 (16)0.0135 (16)
C880.0162 (18)0.029 (2)0.037 (2)0.0051 (15)0.0048 (16)0.0122 (18)
C890.0200 (19)0.026 (2)0.029 (2)0.0025 (15)0.0019 (16)0.0100 (17)
C900.027 (2)0.0244 (19)0.027 (2)0.0007 (16)0.0080 (16)0.0079 (16)
C910.034 (2)0.024 (2)0.036 (2)0.0078 (16)0.0160 (18)0.0128 (17)
C920.055 (3)0.022 (2)0.065 (3)0.007 (2)0.024 (3)0.010 (2)
C930.070 (3)0.049 (3)0.051 (3)0.025 (2)0.026 (3)0.033 (2)
C940.037 (2)0.038 (2)0.054 (3)0.0111 (19)0.021 (2)0.015 (2)
C950.0240 (19)0.027 (2)0.027 (2)0.0040 (15)0.0036 (16)0.0153 (17)
C960.026 (2)0.0234 (19)0.035 (2)0.0038 (15)0.0036 (17)0.0192 (17)
C970.0194 (18)0.0165 (17)0.037 (2)0.0027 (14)0.0022 (16)0.0128 (16)
C980.047 (3)0.034 (2)0.032 (2)0.0114 (19)0.001 (2)0.0176 (19)
C990.0192 (18)0.028 (2)0.029 (2)0.0032 (15)0.0042 (16)0.0134 (17)
C1000.043 (3)0.047 (3)0.033 (2)0.010 (2)0.002 (2)0.020 (2)
C1010.040 (3)0.080 (4)0.045 (3)0.001 (2)0.014 (2)0.025 (3)
C1020.053 (3)0.048 (3)0.046 (3)0.005 (2)0.002 (2)0.023 (2)
Geometric parameters (Å, º) top
Ni1—N12.111 (3)C13—C181.388 (5)
Ni1—N32.113 (3)C13—C141.391 (5)
Ni1—N52.126 (3)C14—C151.389 (5)
Ni1—N72.109 (3)C15—C161.366 (6)
Ni1—N92.085 (3)C16—C171.380 (6)
Ni1—N112.082 (3)C17—C181.382 (5)
Ni2—N132.101 (3)C19—C201.387 (4)
Ni2—N152.123 (3)C20—C211.385 (4)
Ni2—N172.103 (3)C21—C221.466 (4)
Ni2—N192.073 (3)C22—C231.399 (4)
Ni2—N212.123 (3)C22—C271.399 (5)
Ni2—N232.079 (3)C23—C241.383 (5)
B1—N41.539 (5)C24—C251.361 (5)
B1—N61.543 (4)C25—C261.387 (5)
B1—N21.555 (4)C26—C271.388 (5)
B2—N121.539 (5)C28—C291.406 (5)
B2—N81.540 (5)C28—C311.501 (5)
B2—N101.541 (5)C29—C301.370 (5)
B3—N181.536 (5)C31—C321.529 (5)
B3—N161.547 (5)C32—C351.501 (5)
B3—N141.566 (4)C32—C331.534 (5)
B4—N241.539 (5)C32—C341.553 (5)
B4—N221.544 (5)C36—C371.405 (5)
B4—N201.546 (5)C36—C391.506 (5)
N1—C11.337 (4)C37—C381.373 (5)
N1—N21.367 (4)C39—C401.564 (5)
N2—C31.363 (4)C40—C431.509 (5)
N3—C101.333 (4)C40—C421.534 (5)
N3—N41.373 (3)C40—C411.537 (5)
N4—C121.356 (4)C44—C451.399 (5)
N5—C191.340 (4)C44—C471.503 (5)
N5—N61.371 (3)C45—C461.365 (5)
N6—C211.368 (4)C47—C481.526 (5)
N7—C281.352 (4)C48—C511.497 (5)
N7—N81.364 (3)C48—C501.539 (6)
N8—C301.338 (4)C48—C491.542 (5)
N9—C361.351 (4)C52—C531.378 (5)
N9—N101.359 (4)C53—C541.391 (4)
N10—C381.347 (4)C54—C551.471 (4)
N11—C441.357 (4)C55—C601.392 (5)
N11—N121.365 (4)C55—C561.395 (5)
N12—C461.340 (4)C56—C571.390 (5)
N13—C521.327 (4)C57—C581.388 (5)
N13—N141.366 (3)C58—C591.379 (5)
N14—C541.359 (4)C59—C601.377 (5)
N15—C611.332 (4)C61—C621.386 (4)
N15—N161.378 (3)C62—C631.376 (5)
N16—C631.354 (4)C63—C641.476 (4)
N17—C701.342 (4)C64—C651.388 (5)
N17—N181.373 (4)C64—C691.408 (5)
N18—C721.374 (4)C65—C661.382 (4)
N19—C791.355 (4)C66—C671.390 (5)
N19—N201.369 (4)C67—C681.370 (5)
N20—C811.335 (4)C68—C691.388 (5)
N21—C871.339 (4)C70—C711.382 (5)
N21—N221.364 (4)C71—C721.371 (5)
N22—C891.338 (4)C72—C731.477 (5)
N23—C951.349 (4)C73—C781.390 (5)
N23—N241.361 (4)C73—C741.403 (5)
N24—C971.350 (4)C74—C751.386 (5)
Br1—C11.862 (3)C75—C761.375 (6)
Br2—C21.868 (3)C76—C771.387 (6)
Br3—C101.867 (3)C77—C781.384 (5)
Br4—C111.872 (3)C79—C801.400 (5)
Br5—C191.855 (3)C79—C821.499 (5)
Br6—C201.866 (3)C80—C811.370 (5)
Br7—C521.869 (3)C82—C831.546 (5)
Br8—C531.873 (3)C83—C861.512 (5)
Br9—C611.862 (3)C83—C851.531 (5)
Br10—C621.869 (3)C83—C841.541 (5)
Br11—C701.864 (3)C87—C881.400 (5)
Br12—C711.878 (3)C87—C901.508 (5)
C1—C21.390 (5)C88—C891.377 (5)
C2—C31.390 (5)C90—C911.547 (5)
C3—C41.462 (5)C91—C931.528 (5)
C4—C91.390 (5)C91—C941.534 (5)
C4—C51.397 (5)C91—C921.536 (5)
C5—C61.389 (5)C95—C961.401 (5)
C6—C71.370 (5)C95—C981.509 (5)
C7—C81.385 (5)C96—C971.379 (5)
C8—C91.377 (5)C98—C991.519 (5)
C10—C111.391 (5)C99—C1001.519 (5)
C11—C121.384 (5)C99—C1021.523 (5)
C12—C131.473 (5)C99—C1011.529 (5)
N11—Ni1—N990.25 (11)C16—C15—C14120.7 (4)
N11—Ni1—N790.10 (11)C15—C16—C17119.5 (4)
N9—Ni1—N790.24 (10)C16—C17—C18120.2 (4)
N11—Ni1—N1178.85 (11)C17—C18—C13121.0 (4)
N9—Ni1—N190.66 (10)N5—C19—C20110.4 (3)
N7—Ni1—N190.60 (11)N5—C19—Br5122.5 (2)
N11—Ni1—N391.24 (11)C20—C19—Br5127.1 (3)
N9—Ni1—N391.00 (10)C21—C20—C19106.6 (3)
N7—Ni1—N3178.16 (11)C21—C20—Br6127.0 (2)
N1—Ni1—N388.04 (10)C19—C20—Br6126.2 (3)
N11—Ni1—N592.62 (10)N6—C21—C20106.4 (3)
N9—Ni1—N5176.51 (11)N6—C21—C22124.2 (3)
N7—Ni1—N591.75 (10)C20—C21—C22129.4 (3)
N1—Ni1—N586.45 (10)C23—C22—C27118.1 (3)
N3—Ni1—N586.94 (10)C23—C22—C21119.4 (3)
N19—Ni2—N2390.15 (11)C27—C22—C21122.5 (3)
N19—Ni2—N13178.53 (10)C24—C23—C22120.6 (3)
N23—Ni2—N1391.32 (11)C25—C24—C23120.7 (3)
N19—Ni2—N1791.97 (11)C24—C25—C26120.1 (4)
N23—Ni2—N1789.27 (11)C25—C26—C27119.9 (3)
N13—Ni2—N1787.88 (11)C26—C27—C22120.6 (3)
N19—Ni2—N1591.58 (10)N7—C28—C29109.1 (3)
N23—Ni2—N15175.82 (11)N7—C28—C31119.9 (3)
N13—Ni2—N1586.95 (10)C29—C28—C31130.8 (3)
N17—Ni2—N1586.86 (10)C30—C29—C28105.4 (3)
N19—Ni2—N2189.75 (11)N8—C30—C29109.0 (3)
N23—Ni2—N2190.68 (11)C28—C31—C32120.5 (3)
N13—Ni2—N2190.40 (11)C35—C32—C31113.5 (3)
N17—Ni2—N21178.27 (11)C35—C32—C33108.4 (3)
N15—Ni2—N2193.14 (10)C31—C32—C33106.7 (3)
N4—B1—N6109.7 (3)C35—C32—C34110.1 (4)
N4—B1—N2109.4 (3)C31—C32—C34109.6 (3)
N6—B1—N2108.1 (3)C33—C32—C34108.4 (3)
N12—B2—N8108.4 (3)N9—C36—C37109.0 (3)
N12—B2—N10110.1 (3)N9—C36—C39120.1 (3)
N8—B2—N10108.5 (3)C37—C36—C39130.7 (3)
N18—B3—N16109.2 (3)C38—C37—C36105.4 (3)
N18—B3—N14109.8 (3)N10—C38—C37108.7 (3)
N16—B3—N14107.7 (3)C36—C39—C40120.5 (3)
N24—B4—N22108.2 (3)C43—C40—C42109.6 (3)
N24—B4—N20109.8 (3)C43—C40—C41109.6 (3)
N22—B4—N20108.7 (3)C42—C40—C41108.2 (3)
C1—N1—N2105.9 (3)C43—C40—C39111.9 (3)
C1—N1—Ni1136.6 (2)C42—C40—C39111.4 (3)
N2—N1—Ni1117.08 (19)C41—C40—C39106.0 (3)
C3—N2—N1110.9 (3)N11—C44—C45108.8 (3)
C3—N2—B1129.4 (3)N11—C44—C47119.0 (3)
N1—N2—B1119.3 (3)C45—C44—C47132.0 (3)
C10—N3—N4105.5 (3)C46—C45—C44105.7 (3)
C10—N3—Ni1136.6 (2)N12—C46—C45109.2 (3)
N4—N3—Ni1117.85 (19)C44—C47—C48121.1 (3)
C12—N4—N3111.2 (3)C51—C48—C47114.2 (3)
C12—N4—B1129.8 (3)C51—C48—C50109.7 (4)
N3—N4—B1118.7 (3)C47—C48—C50109.5 (3)
C19—N5—N6106.1 (3)C51—C48—C49108.5 (3)
C19—N5—Ni1136.7 (2)C47—C48—C49106.2 (3)
N6—N5—Ni1116.68 (19)C50—C48—C49108.6 (3)
C21—N6—N5110.5 (3)N13—C52—C53111.1 (3)
C21—N6—B1129.8 (3)N13—C52—Br7123.3 (3)
N5—N6—B1119.6 (3)C53—C52—Br7125.6 (3)
C28—N7—N8106.7 (3)C52—C53—C54106.1 (3)
C28—N7—Ni1139.2 (2)C52—C53—Br8126.2 (3)
N8—N7—Ni1113.9 (2)C54—C53—Br8127.7 (3)
C30—N8—N7109.9 (3)N14—C54—C53106.0 (3)
C30—N8—B2129.5 (3)N14—C54—C55123.8 (3)
N7—N8—B2120.6 (3)C53—C54—C55130.1 (3)
C36—N9—N10107.2 (3)C60—C55—C56119.1 (3)
C36—N9—Ni1138.9 (2)C60—C55—C54120.5 (3)
N10—N9—Ni1113.9 (2)C56—C55—C54120.3 (3)
C38—N10—N9109.6 (3)C57—C56—C55119.9 (3)
C38—N10—B2128.9 (3)C58—C57—C56120.0 (4)
N9—N10—B2121.4 (3)C59—C58—C57120.2 (4)
C44—N11—N12106.9 (3)C60—C59—C58120.0 (4)
C44—N11—Ni1138.7 (2)C59—C60—C55120.7 (3)
N12—N11—Ni1114.0 (2)N15—C61—C62110.3 (3)
C46—N12—N11109.3 (3)N15—C61—Br9122.5 (2)
C46—N12—B2129.7 (3)C62—C61—Br9127.3 (3)
N11—N12—B2120.9 (3)C63—C62—C61106.8 (3)
C52—N13—N14105.8 (3)C63—C62—Br10126.1 (3)
C52—N13—Ni2136.3 (2)C61—C62—Br10127.1 (3)
N14—N13—Ni2117.8 (2)N16—C63—C62106.5 (3)
C54—N14—N13111.0 (3)N16—C63—C64124.3 (3)
C54—N14—B3129.3 (3)C62—C63—C64129.2 (3)
N13—N14—B3119.6 (3)C65—C64—C69119.0 (3)
C61—N15—N16105.8 (2)C65—C64—C63122.6 (3)
C61—N15—Ni2136.6 (2)C69—C64—C63118.4 (3)
N16—N15—Ni2117.47 (19)C66—C65—C64120.5 (3)
C63—N16—N15110.6 (3)C65—C66—C67120.1 (3)
C63—N16—B3130.0 (3)C68—C67—C66120.1 (3)
N15—N16—B3119.3 (3)C67—C68—C69120.6 (4)
C70—N17—N18105.8 (3)C68—C69—C64119.7 (3)
C70—N17—Ni2136.0 (2)N17—C70—C71110.5 (3)
N18—N17—Ni2118.1 (2)N17—C70—Br11122.6 (3)
N17—N18—C72110.1 (3)C71—C70—Br11126.9 (3)
N17—N18—B3119.4 (3)C72—C71—C70106.9 (3)
C72—N18—B3130.3 (3)C72—C71—Br12128.0 (3)
C79—N19—N20106.5 (3)C70—C71—Br12125.1 (3)
C79—N19—Ni2138.6 (2)C71—C72—N18106.6 (3)
N20—N19—Ni2114.2 (2)C71—C72—C73129.6 (3)
C81—N20—N19109.8 (3)N18—C72—C73123.7 (3)
C81—N20—B4129.8 (3)C78—C73—C74119.0 (3)
N19—N20—B4120.5 (3)C78—C73—C72123.5 (3)
C87—N21—N22106.9 (3)C74—C73—C72117.5 (3)
C87—N21—Ni2139.0 (2)C75—C74—C73120.0 (4)
N22—N21—Ni2113.15 (19)C76—C75—C74120.4 (4)
C89—N22—N21110.1 (3)C75—C76—C77119.9 (4)
C89—N22—B4129.2 (3)C78—C77—C76120.3 (4)
N21—N22—B4120.7 (3)C77—C78—C73120.2 (4)
C95—N23—N24107.4 (3)N19—C79—C80109.1 (3)
C95—N23—Ni2138.3 (2)N19—C79—C82119.4 (3)
N24—N23—Ni2114.0 (2)C80—C79—C82131.4 (3)
C97—N24—N23109.6 (3)C81—C80—C79105.6 (3)
C97—N24—B4129.2 (3)N20—C81—C80109.0 (3)
N23—N24—B4121.3 (3)C79—C82—C83120.5 (3)
N1—C1—C2110.8 (3)C86—C83—C85110.6 (3)
N1—C1—Br1123.3 (3)C86—C83—C84108.6 (3)
C2—C1—Br1125.9 (3)C85—C83—C84108.4 (3)
C1—C2—C3106.0 (3)C86—C83—C82112.2 (3)
C1—C2—Br2126.8 (3)C85—C83—C82111.2 (3)
C3—C2—Br2127.2 (3)C84—C83—C82105.7 (3)
N2—C3—C2106.5 (3)N21—C87—C88109.3 (3)
N2—C3—C4122.2 (3)N21—C87—C90120.1 (3)
C2—C3—C4131.3 (3)C88—C87—C90130.6 (3)
C9—C4—C5118.9 (3)C89—C88—C87105.7 (3)
C9—C4—C3120.6 (3)N22—C89—C88108.0 (3)
C5—C4—C3120.5 (3)C87—C90—C91119.3 (3)
C6—C5—C4120.2 (3)C93—C91—C94109.8 (3)
C7—C6—C5119.7 (3)C93—C91—C92108.7 (3)
C6—C7—C8120.9 (4)C94—C91—C92107.8 (3)
C9—C8—C7119.5 (4)C93—C91—C90112.9 (3)
C8—C9—C4120.7 (3)C94—C91—C90111.0 (3)
N3—C10—C11110.8 (3)C92—C91—C90106.5 (3)
N3—C10—Br3122.6 (3)N23—C95—C96109.0 (3)
C11—C10—Br3126.6 (3)N23—C95—C98119.9 (3)
C12—C11—C10106.1 (3)C96—C95—C98131.0 (3)
C12—C11—Br4128.7 (3)C97—C96—C95105.7 (3)
C10—C11—Br4125.2 (3)N24—C97—C96108.3 (3)
N4—C12—C11106.4 (3)C95—C98—C99122.2 (3)
N4—C12—C13124.0 (3)C100—C99—C98107.6 (3)
C11—C12—C13129.6 (3)C100—C99—C102109.6 (3)
C18—C13—C14118.1 (3)C98—C99—C102113.3 (3)
C18—C13—C12121.4 (3)C100—C99—C101107.8 (3)
C14—C13—C12120.5 (3)C98—C99—C101110.7 (3)
C15—C14—C13120.4 (4)C102—C99—C101107.7 (3)
C1—N1—N2—C30.5 (3)C22—C23—C24—C250.6 (6)
Ni1—N1—N2—C3174.7 (2)C23—C24—C25—C260.4 (6)
C1—N1—N2—B1173.9 (3)C24—C25—C26—C270.6 (6)
Ni1—N1—N2—B111.8 (3)C25—C26—C27—C221.4 (5)
N4—B1—N2—C3121.0 (3)C23—C22—C27—C261.1 (5)
N6—B1—N2—C3119.6 (3)C21—C22—C27—C26179.9 (3)
N4—B1—N2—N166.9 (4)N8—N7—C28—C290.2 (4)
N6—B1—N2—N152.5 (4)Ni1—N7—C28—C29173.5 (3)
C10—N3—N4—C120.7 (3)N8—N7—C28—C31176.3 (3)
Ni1—N3—N4—C12176.9 (2)Ni1—N7—C28—C312.6 (5)
C10—N3—N4—B1173.4 (3)N7—C28—C29—C300.2 (4)
Ni1—N3—N4—B19.0 (3)C31—C28—C29—C30175.8 (4)
N6—B1—N4—C12122.1 (3)N7—N8—C30—C290.0 (4)
N2—B1—N4—C12119.5 (3)B2—N8—C30—C29179.1 (3)
N6—B1—N4—N365.1 (3)C28—C29—C30—N80.2 (4)
N2—B1—N4—N353.3 (4)N7—C28—C31—C32160.5 (3)
C19—N5—N6—C210.7 (3)C29—C28—C31—C3224.4 (6)
Ni1—N5—N6—C21172.8 (2)C28—C31—C32—C3570.8 (5)
C19—N5—N6—B1176.1 (3)C28—C31—C32—C33169.8 (3)
Ni1—N5—N6—B110.4 (3)C28—C31—C32—C3452.7 (5)
N4—B1—N6—C21123.1 (3)N10—N9—C36—C371.3 (4)
N2—B1—N6—C21117.6 (3)Ni1—N9—C36—C37179.0 (3)
N4—B1—N6—N553.0 (4)N10—N9—C36—C39175.1 (3)
N2—B1—N6—N566.3 (3)Ni1—N9—C36—C394.7 (5)
C28—N7—N8—C300.1 (4)N9—C36—C37—C381.2 (4)
Ni1—N7—N8—C30175.4 (2)C39—C36—C37—C38174.6 (3)
C28—N7—N8—B2179.3 (3)N9—N10—C38—C370.0 (4)
Ni1—N7—N8—B23.8 (3)B2—N10—C38—C37177.2 (3)
N12—B2—N8—C30123.6 (4)C36—C37—C38—N100.7 (4)
N10—B2—N8—C30116.8 (4)N9—C36—C39—C40152.8 (3)
N12—B2—N8—N757.4 (4)C37—C36—C39—C4031.8 (5)
N10—B2—N8—N762.2 (4)C36—C39—C40—C4351.5 (5)
C36—N9—N10—C380.8 (4)C36—C39—C40—C4271.6 (4)
Ni1—N9—N10—C38179.4 (2)C36—C39—C40—C41170.9 (3)
C36—N9—N10—B2178.2 (3)N12—N11—C44—C450.9 (4)
Ni1—N9—N10—B22.0 (4)Ni1—N11—C44—C45171.4 (3)
N12—B2—N10—C38123.5 (4)N12—N11—C44—C47175.2 (3)
N8—B2—N10—C38118.0 (4)Ni1—N11—C44—C4712.5 (5)
N12—B2—N10—N959.6 (4)N11—C44—C45—C460.8 (4)
N8—B2—N10—N958.9 (4)C47—C44—C45—C46174.7 (4)
C44—N11—N12—C460.7 (4)N11—N12—C46—C450.3 (4)
Ni1—N11—N12—C46173.7 (2)B2—N12—C46—C45179.8 (3)
C44—N11—N12—B2179.6 (3)C44—C45—C46—N120.3 (4)
Ni1—N11—N12—B25.9 (4)N11—C44—C47—C48167.0 (3)
N8—B2—N12—C46115.2 (4)C45—C44—C47—C4817.9 (6)
N10—B2—N12—C46126.2 (4)C44—C47—C48—C5164.0 (5)
N8—B2—N12—N1164.3 (4)C44—C47—C48—C5059.4 (5)
N10—B2—N12—N1154.3 (4)C44—C47—C48—C49176.5 (3)
C52—N13—N14—C540.8 (3)N14—N13—C52—C530.1 (4)
Ni2—N13—N14—C54178.0 (2)Ni2—N13—C52—C53176.6 (2)
C52—N13—N14—B3175.9 (3)N14—N13—C52—Br7178.8 (2)
Ni2—N13—N14—B31.4 (4)Ni2—N13—C52—Br74.7 (5)
N18—B3—N14—C54118.3 (4)N13—C52—C53—C540.6 (4)
N16—B3—N14—C54122.9 (3)Br7—C52—C53—C54178.1 (2)
N18—B3—N14—N1357.6 (4)N13—C52—C53—Br8178.9 (2)
N16—B3—N14—N1361.2 (4)Br7—C52—C53—Br80.2 (5)
C61—N15—N16—C630.5 (3)N13—N14—C54—C531.1 (4)
Ni2—N15—N16—C63176.5 (2)B3—N14—C54—C53175.2 (3)
C61—N15—N16—B3176.8 (3)N13—N14—C54—C55174.7 (3)
Ni2—N15—N16—B30.2 (3)B3—N14—C54—C559.0 (5)
N18—B3—N16—C63124.9 (3)C52—C53—C54—N141.0 (4)
N14—B3—N16—C63115.9 (3)Br8—C53—C54—N14179.3 (2)
N18—B3—N16—N1559.6 (4)C52—C53—C54—C55174.5 (3)
N14—B3—N16—N1559.6 (4)Br8—C53—C54—C553.8 (5)
C70—N17—N18—C721.2 (3)N14—C54—C55—C6049.5 (5)
Ni2—N17—N18—C72176.3 (2)C53—C54—C55—C60125.3 (4)
C70—N17—N18—B3176.8 (3)N14—C54—C55—C56134.6 (3)
Ni2—N17—N18—B30.8 (3)C53—C54—C55—C5650.6 (5)
N16—B3—N18—N1759.3 (4)C60—C55—C56—C570.8 (5)
N14—B3—N18—N1758.6 (4)C54—C55—C56—C57176.8 (3)
N16—B3—N18—C72115.2 (4)C55—C56—C57—C580.9 (5)
N14—B3—N18—C72126.9 (3)C56—C57—C58—C590.8 (6)
C79—N19—N20—C811.6 (4)C57—C58—C59—C600.9 (6)
Ni2—N19—N20—C81170.7 (2)C58—C59—C60—C552.7 (5)
C79—N19—N20—B4177.5 (3)C56—C55—C60—C592.6 (5)
Ni2—N19—N20—B410.2 (4)C54—C55—C60—C59178.5 (3)
N24—B4—N20—C81127.5 (4)N16—N15—C61—C620.6 (4)
N22—B4—N20—C81114.4 (4)Ni2—N15—C61—C62175.5 (2)
N24—B4—N20—N1951.4 (4)N16—N15—C61—Br9179.2 (2)
N22—B4—N20—N1966.8 (4)Ni2—N15—C61—Br94.7 (5)
C87—N21—N22—C890.4 (4)N15—C61—C62—C630.4 (4)
Ni2—N21—N22—C89170.6 (2)Br9—C61—C62—C63179.3 (2)
C87—N21—N22—B4178.3 (3)N15—C61—C62—Br10179.6 (2)
Ni2—N21—N22—B410.7 (3)Br9—C61—C62—Br100.2 (5)
N24—B4—N22—C89114.7 (4)N15—N16—C63—C620.2 (4)
N20—B4—N22—C89126.2 (4)B3—N16—C63—C62176.0 (3)
N24—B4—N22—N2166.9 (4)N15—N16—C63—C64179.6 (3)
N20—B4—N22—N2152.3 (4)B3—N16—C63—C643.8 (5)
C95—N23—N24—C970.1 (4)C61—C62—C63—N160.1 (4)
Ni2—N23—N24—C97175.0 (2)Br10—C62—C63—N16179.2 (2)
C95—N23—N24—B4178.8 (3)C61—C62—C63—C64180.0 (3)
Ni2—N23—N24—B46.2 (4)Br10—C62—C63—C640.9 (5)
N22—B4—N24—C97122.2 (3)N16—C63—C64—C6553.5 (5)
N20—B4—N24—C97119.3 (4)C62—C63—C64—C65126.7 (4)
N22—B4—N24—N2356.2 (4)N16—C63—C64—C69128.1 (4)
N20—B4—N24—N2362.2 (4)C62—C63—C64—C6951.7 (5)
N2—N1—C1—C21.1 (4)C69—C64—C65—C660.6 (5)
Ni1—N1—C1—C2173.6 (2)C63—C64—C65—C66179.0 (3)
N2—N1—C1—Br1179.1 (2)C64—C65—C66—C670.8 (5)
Ni1—N1—C1—Br16.5 (5)C65—C66—C67—C680.5 (5)
N1—C1—C2—C31.2 (4)C66—C67—C68—C690.0 (6)
Br1—C1—C2—C3178.9 (2)C67—C68—C69—C640.1 (5)
N1—C1—C2—Br2179.0 (2)C65—C64—C69—C680.2 (5)
Br1—C1—C2—Br21.1 (5)C63—C64—C69—C68178.6 (3)
N1—N2—C3—C20.3 (4)N18—N17—C70—C710.2 (4)
B1—N2—C3—C2172.4 (3)Ni2—N17—C70—C71176.7 (2)
N1—N2—C3—C4178.9 (3)N18—N17—C70—Br11177.9 (2)
B1—N2—C3—C48.5 (5)Ni2—N17—C70—Br115.2 (5)
C1—C2—C3—N20.9 (4)N17—C70—C71—C720.8 (4)
Br2—C2—C3—N2178.6 (2)Br11—C70—C71—C72178.8 (3)
C1—C2—C3—C4178.2 (3)N17—C70—C71—Br12177.3 (2)
Br2—C2—C3—C40.4 (6)Br11—C70—C71—Br120.7 (5)
N2—C3—C4—C945.7 (5)C70—C71—C72—N181.6 (4)
C2—C3—C4—C9133.2 (4)Br12—C71—C72—N18176.5 (2)
N2—C3—C4—C5132.1 (3)C70—C71—C72—C73174.6 (3)
C2—C3—C4—C548.9 (5)Br12—C71—C72—C737.4 (6)
C9—C4—C5—C62.4 (5)N17—N18—C72—C711.8 (4)
C3—C4—C5—C6175.5 (3)B3—N18—C72—C71176.6 (3)
C4—C5—C6—C70.5 (5)N17—N18—C72—C73174.7 (3)
C5—C6—C7—C81.6 (6)B3—N18—C72—C730.2 (5)
C6—C7—C8—C90.3 (6)C71—C72—C73—C78131.1 (4)
C7—C8—C9—C43.2 (6)N18—C72—C73—C7853.3 (5)
C5—C4—C9—C84.2 (5)C71—C72—C73—C7450.2 (5)
C3—C4—C9—C8173.7 (3)N18—C72—C73—C74125.3 (4)
N4—N3—C10—C110.1 (4)C78—C73—C74—C750.5 (5)
Ni1—N3—C10—C11176.7 (2)C72—C73—C74—C75178.2 (3)
N4—N3—C10—Br3179.2 (2)C73—C74—C75—C761.1 (6)
Ni1—N3—C10—Br32.4 (5)C74—C75—C76—C771.3 (6)
N3—C10—C11—C120.4 (4)C75—C76—C77—C780.1 (6)
Br3—C10—C11—C12178.6 (3)C76—C77—C78—C731.7 (6)
N3—C10—C11—Br4179.0 (2)C74—C73—C78—C771.9 (5)
Br3—C10—C11—Br40.1 (5)C72—C73—C78—C77176.7 (3)
N3—N4—C12—C110.9 (4)N20—N19—C79—C801.5 (4)
B1—N4—C12—C11172.3 (3)Ni2—N19—C79—C80167.8 (3)
N3—N4—C12—C13179.1 (3)N20—N19—C79—C82174.7 (3)
B1—N4—C12—C137.6 (5)Ni2—N19—C79—C8216.0 (5)
C10—C11—C12—N40.8 (4)N19—C79—C80—C811.0 (4)
Br4—C11—C12—N4179.3 (3)C82—C79—C80—C81174.6 (3)
C10—C11—C12—C13179.3 (3)N19—N20—C81—C801.0 (4)
Br4—C11—C12—C130.8 (6)B4—N20—C81—C80178.0 (3)
N4—C12—C13—C1846.2 (5)C79—C80—C81—N200.0 (4)
C11—C12—C13—C18133.9 (4)N19—C79—C82—C83163.9 (3)
N4—C12—C13—C14133.6 (4)C80—C79—C82—C8320.9 (6)
C11—C12—C13—C1446.3 (5)C79—C82—C83—C8669.6 (4)
C18—C13—C14—C150.2 (5)C79—C82—C83—C8554.9 (4)
C12—C13—C14—C15179.6 (3)C79—C82—C83—C84172.3 (3)
C13—C14—C15—C161.3 (6)N22—N21—C87—C880.5 (4)
C14—C15—C16—C171.0 (6)Ni2—N21—C87—C88166.7 (3)
C15—C16—C17—C180.9 (6)N22—N21—C87—C90179.0 (3)
C16—C17—C18—C132.5 (6)Ni2—N21—C87—C9011.7 (5)
C14—C13—C18—C172.1 (5)N21—C87—C88—C890.5 (4)
C12—C13—C18—C17177.6 (3)C90—C87—C88—C89178.7 (3)
N6—N5—C19—C200.7 (4)N21—N22—C89—C880.0 (4)
Ni1—N5—C19—C20170.9 (2)B4—N22—C89—C88178.5 (3)
N6—N5—C19—Br5178.7 (2)C87—C88—C89—N220.3 (4)
Ni1—N5—C19—Br57.2 (5)N21—C87—C90—C91152.0 (3)
N5—C19—C20—C210.4 (4)C88—C87—C90—C9129.9 (6)
Br5—C19—C20—C21178.3 (2)C87—C90—C91—C9346.1 (5)
N5—C19—C20—Br6175.5 (2)C87—C90—C91—C9477.6 (4)
Br5—C19—C20—Br62.5 (5)C87—C90—C91—C92165.3 (3)
N5—N6—C21—C200.4 (3)N24—N23—C95—C961.1 (4)
B1—N6—C21—C20176.0 (3)Ni2—N23—C95—C96174.2 (3)
N5—N6—C21—C22179.2 (3)N24—N23—C95—C98173.8 (3)
B1—N6—C21—C224.4 (5)Ni2—N23—C95—C980.7 (6)
C19—C20—C21—N60.0 (4)N23—C95—C96—C971.7 (4)
Br6—C20—C21—N6175.8 (2)C98—C95—C96—C97172.5 (4)
C19—C20—C21—C22179.6 (3)N23—N24—C97—C961.0 (4)
Br6—C20—C21—C223.7 (5)B4—N24—C97—C96177.6 (3)
N6—C21—C22—C23133.6 (3)C95—C96—C97—N241.6 (4)
C20—C21—C22—C2346.9 (5)N23—C95—C98—C99156.8 (4)
N6—C21—C22—C2747.7 (5)C96—C95—C98—C9929.5 (7)
C20—C21—C22—C27131.8 (4)C95—C98—C99—C100170.5 (4)
C27—C22—C23—C240.1 (5)C95—C98—C99—C10268.3 (5)
C21—C22—C23—C24179.0 (3)C95—C98—C99—C10152.8 (5)
 

Follow Acta Cryst. C
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds