Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803018853/ya6170sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803018853/ya6170Isup2.hkl
Contains datablock I

CCDC reference: 222831

Key indicators

  • Single-crystal synchrotron study
  • T = 150 K
  • Mean [sigma](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.

Refinement top

H atoms were placed geometrically and refined using a riding model with Uiso(H) = 1.5Ueq(C) for methyl groups and Uiso(H) = 1.2Ueq(C) otherwise. Methyl groups were allowed to rotate about their local threefold axes. The n-hexyl chains were refined without restraint.

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
[Figure 1] Fig. 1. One of the independent molecules of (I), showing displacement ellipsoids at 50% probability (H atoms omitted). The second independent molecule is comparable.
[Figure 2] Fig. 2. Projection of a single layer on to the (001) plane, illustrating the rectangular packing arrangement as dotted lines (H atoms omitted).
[Figure 3] 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
Mr = 911.96Dx = 1.208 Mg m3
Monoclinic, P21/nSynchrotron radiation, λ = 0.6891 Å
Hall symbol: -P 2ynCell parameters from 35312 reflections
a = 14.964 (1) Åθ = 2.9–29.5°
b = 18.492 (1) ŵ = 0.43 mm1
c = 36.260 (2) ÅT = 150 K
β = 92.04 (1)°Block, red
V = 10027.3 (10) Å30.12 × 0.06 × 0.04 mm
Z = 8
Data collection top
Bruker SMART CCD
diffractometer
27810 independent reflections
Radiation source: Daresbury SRS, Station 9.817657 reflections with I > 2σ(I)
Silicon 111 monochromatorRint = 0.053
Detector resolution: 8.192 pixels mm-1θmax = 29.5°, θmin = 1.7°
Thin–slice ω scansh = 2119
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 = 2025
Tmin = 0.950, Tmax = 0.983l = 4948
69934 measured 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)] = 0.052Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.129H-atom parameters constrained
S = 0.95 w = 1/[σ2(Fo2) + (0.0702P)2]
where P = (Fo2 + 2Fc2)/3
27810 reflections(Δ/σ)max = 0.003
1187 parametersΔρmax = 0.71 e Å3
0 restraintsΔρmin = 0.74 e Å3
Crystal data top
[Ni(C60H76N4)]V = 10027.3 (10) Å3
Mr = 911.96Z = 8
Monoclinic, P21/nSynchrotron radiation, λ = 0.6891 Å
a = 14.964 (1) ŵ = 0.43 mm1
b = 18.492 (1) ÅT = 150 K
c = 36.260 (2) Å0.12 × 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)
Tmin = 0.950, Tmax = 0.983Rint = 0.053
69934 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0520 restraints
wR(F2) = 0.129H-atom parameters constrained
S = 0.95Δρmax = 0.71 e Å3
27810 reflectionsΔρmin = 0.74 e Å3
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
xyzUiso*/Ueq
Ni1A0.739666 (16)0.358258 (12)0.714083 (6)0.01372 (6)
N1A0.85848 (11)0.36571 (8)0.69684 (4)0.0162 (3)
N2A0.78999 (10)0.35708 (8)0.76345 (4)0.0155 (3)
N3A0.62077 (10)0.35371 (8)0.73140 (4)0.0158 (3)
N4A0.68982 (10)0.35568 (8)0.66469 (4)0.0157 (3)
C1A0.87996 (13)0.38929 (10)0.66230 (5)0.0168 (4)
C2A0.97508 (13)0.39267 (10)0.65900 (5)0.0185 (4)
C3A1.01253 (13)0.36701 (10)0.69110 (5)0.0182 (4)
C4A0.93907 (12)0.35180 (10)0.71515 (5)0.0164 (4)
C5A0.94696 (12)0.33185 (10)0.75247 (5)0.0160 (4)
C6A0.87489 (13)0.33687 (10)0.77562 (5)0.0166 (4)
C7A0.87964 (13)0.33284 (10)0.81604 (5)0.0186 (4)
C8A0.79964 (13)0.35750 (10)0.82743 (5)0.0188 (4)
C9A0.74434 (13)0.37082 (10)0.79485 (5)0.0169 (4)
C10A0.65473 (13)0.38636 (10)0.79546 (5)0.0178 (4)
H100.63200.40620.81740.021*
C11A0.59619 (13)0.37468 (10)0.76601 (5)0.0161 (4)
C12A0.50147 (13)0.37072 (10)0.76947 (5)0.0173 (4)
C13A0.46665 (13)0.34347 (10)0.73718 (5)0.0176 (4)
C14A0.54181 (12)0.33483 (9)0.71281 (5)0.0154 (3)
C15A0.53654 (13)0.31737 (10)0.67542 (5)0.0169 (4)
C16A0.60792 (13)0.32844 (10)0.65235 (5)0.0175 (4)
C17A0.60493 (13)0.32311 (11)0.61218 (5)0.0194 (4)
C18A0.68044 (13)0.35553 (11)0.60068 (5)0.0200 (4)
C19A0.73334 (13)0.37364 (10)0.63331 (5)0.0177 (4)
C20A0.82043 (13)0.39656 (10)0.63279 (5)0.0175 (4)
H20A0.84060.41860.61090.021*
C21A1.11150 (14)0.35915 (13)0.69800 (6)0.0295 (5)
H21A1.14220.36690.67490.044*
H21B1.12480.31040.70730.044*
H21C1.13220.39500.71630.044*
C22A0.95326 (14)0.30636 (12)0.84155 (5)0.0255 (4)
H22A1.00030.34310.84370.038*
H22B0.97820.26160.83170.038*
H22C0.92950.29700.86590.038*
C23A0.36987 (14)0.32739 (13)0.73065 (6)0.0276 (5)
H23A0.36170.27520.72720.041*
H23B0.34770.35300.70850.041*
H23C0.33660.34340.75200.041*
C24A0.53833 (15)0.28489 (12)0.58732 (5)0.0274 (5)
H24A0.48260.31270.58580.041*
H24B0.52640.23670.59730.041*
H24C0.56240.28020.56260.041*
C25A1.02095 (14)0.41484 (11)0.62478 (5)0.0214 (4)
H25A1.07760.43960.63190.026*
H25B0.98260.44990.61100.026*
C26A1.04142 (14)0.35129 (11)0.59942 (5)0.0242 (4)
H26A1.07800.31530.61340.029*
H26B0.98460.32770.59140.029*
C27A1.09116 (15)0.37495 (12)0.56560 (5)0.0259 (4)
H27A1.05210.40770.55070.031*
H27B1.14480.40270.57380.031*
C28A1.12016 (17)0.31297 (13)0.54138 (6)0.0360 (6)
H28A1.06630.28650.53220.043*
H28B1.15690.27900.55660.043*
C29A1.17375 (18)0.33690 (16)0.50839 (6)0.0455 (7)
H29A1.18720.29390.49330.055*
H29B1.13660.37010.49290.055*
C30A1.2600 (2)0.3742 (2)0.51924 (8)0.0677 (10)
H30A1.24700.42060.53100.102*
H30B1.29450.38280.49720.102*
H30C1.29470.34370.53660.102*
C31A0.76642 (14)0.36331 (11)0.86607 (5)0.0215 (4)
H31A0.72820.40680.86780.026*
H31B0.81820.36940.88360.026*
C32A0.71302 (14)0.29684 (11)0.87718 (5)0.0231 (4)
H32A0.66010.29210.86020.028*
H32B0.75050.25330.87410.028*
C33A0.68176 (15)0.29913 (12)0.91669 (5)0.0270 (4)
H33A0.64880.25400.92170.032*
H33B0.73490.30060.93370.032*
C34A0.62225 (15)0.36299 (12)0.92495 (6)0.0280 (5)
H34A0.57510.36690.90520.034*
H34B0.65850.40780.92450.034*
C35A0.57800 (17)0.35763 (15)0.96211 (6)0.0375 (6)
H35A0.54030.31370.96240.045*
H35B0.62490.35260.98190.045*
C36A0.52073 (19)0.42298 (17)0.97017 (8)0.0521 (8)
H36A0.55830.46640.97120.078*
H36B0.49240.41630.99390.078*
H36C0.47440.42850.95060.078*
C37A0.45340 (13)0.39240 (10)0.80320 (5)0.0196 (4)
H37A0.39350.41070.79540.024*
H37B0.48640.43290.81520.024*
C38A0.44185 (13)0.33247 (10)0.83172 (5)0.0191 (4)
H38A0.41150.29060.81980.023*
H38B0.50140.31630.84130.023*
C39A0.38715 (14)0.35903 (11)0.86358 (5)0.0223 (4)
H39A0.41840.40070.87540.027*
H39B0.32860.37650.85360.027*
C40A0.37086 (16)0.30232 (12)0.89291 (6)0.0310 (5)
H40A0.42820.29090.90610.037*
H40B0.34870.25750.88080.037*
C41A0.30286 (19)0.32743 (15)0.92101 (6)0.0420 (6)
H41A0.30770.29570.94300.050*
H41B0.31820.37720.92900.050*
C42A0.20728 (18)0.32649 (14)0.90600 (7)0.0430 (6)
H42A0.20250.35590.88350.064*
H42B0.16790.34630.92450.064*
H42C0.18960.27660.90020.064*
C43A0.71234 (14)0.36244 (12)0.56187 (5)0.0239 (4)
H43A0.74610.40820.55960.029*
H43B0.66000.36440.54440.029*
C44A0.77237 (16)0.29877 (12)0.55164 (6)0.0294 (5)
H44A0.82550.29840.56870.035*
H44B0.73920.25320.55550.035*
C45A0.80404 (17)0.29977 (13)0.51209 (6)0.0346 (5)
H45A0.83950.25550.50800.042*
H45B0.75100.29810.49500.042*
C46A0.85987 (16)0.36470 (13)0.50240 (6)0.0330 (5)
H46A0.90360.37450.52290.040*
H46B0.82050.40750.49960.040*
C47A0.91010 (16)0.35396 (13)0.46676 (6)0.0347 (5)
H47A0.95520.31530.47060.042*
H47B0.86730.33790.44700.042*
C48A0.9562 (2)0.42200 (16)0.45449 (7)0.0488 (7)
H48A0.91140.45930.44860.073*
H48B0.99030.41170.43250.073*
H48C0.99690.43920.47440.073*
C49A1.03567 (12)0.31070 (10)0.76822 (5)0.0164 (4)
C50A1.09191 (13)0.36253 (11)0.78447 (5)0.0207 (4)
H50A1.07310.41150.78540.025*
C51A1.17474 (14)0.34322 (12)0.79918 (6)0.0252 (4)
H51A1.21280.37890.81020.030*
C52A1.20248 (15)0.27199 (13)0.79783 (6)0.0301 (5)
H52A1.25940.25870.80820.036*
C53A1.14796 (15)0.22050 (12)0.78159 (6)0.0302 (5)
H53A1.16730.17160.78060.036*
C54A1.06483 (14)0.23951 (11)0.76663 (6)0.0238 (4)
H54A1.02760.20370.75520.029*
C55A0.44859 (13)0.29605 (10)0.65864 (5)0.0175 (4)
C56A0.39459 (14)0.34774 (11)0.64072 (5)0.0217 (4)
H56A0.41560.39590.63830.026*
C57A0.31042 (14)0.32913 (12)0.62647 (6)0.0257 (4)
H57A0.27400.36460.61440.031*
C58A0.27945 (15)0.25896 (12)0.62986 (6)0.0290 (5)
H58A0.22170.24620.62020.035*
C59A0.33280 (15)0.20789 (12)0.64725 (6)0.0300 (5)
H59A0.31170.15970.64950.036*
C60A0.41669 (14)0.22585 (11)0.66148 (6)0.0240 (4)
H60A0.45290.18990.67330.029*
Ni1B0.246765 (15)0.049225 (13)0.710011 (6)0.01362 (6)
N1B0.36580 (10)0.04171 (8)0.69262 (4)0.0157 (3)
N2B0.29732 (10)0.05107 (8)0.75922 (4)0.0156 (3)
N3B0.12825 (10)0.05322 (8)0.72763 (4)0.0152 (3)
N4B0.19619 (11)0.05225 (8)0.66069 (4)0.0159 (3)
C1B0.38737 (13)0.01872 (10)0.65804 (5)0.0169 (4)
C2B0.48202 (13)0.01398 (10)0.65472 (5)0.0183 (4)
C3B0.52009 (13)0.03841 (10)0.68690 (5)0.0196 (4)
C4B0.44672 (12)0.05467 (10)0.71102 (5)0.0165 (4)
C5B0.45428 (13)0.07587 (10)0.74801 (5)0.0167 (4)
C6B0.38245 (13)0.07221 (10)0.77133 (5)0.0167 (4)
C7B0.38654 (13)0.07764 (10)0.81152 (5)0.0180 (4)
C8B0.30760 (13)0.05186 (10)0.82316 (5)0.0183 (4)
C9B0.25262 (12)0.03722 (10)0.79082 (5)0.0164 (4)
C10B0.16319 (13)0.02052 (10)0.79161 (5)0.0169 (4)
H10B0.14100.00020.81350.020*
C11B0.10426 (12)0.03174 (9)0.76219 (5)0.0152 (4)
C12B0.00933 (13)0.03486 (10)0.76583 (5)0.0169 (4)
C13B0.02602 (13)0.06227 (10)0.73366 (5)0.0180 (4)
C14B0.04883 (13)0.07188 (10)0.70922 (5)0.0166 (4)
C15B0.04297 (12)0.08974 (10)0.67171 (5)0.0160 (4)
C16B0.11409 (13)0.07895 (10)0.64856 (5)0.0167 (4)
C17B0.11153 (13)0.08573 (11)0.60833 (5)0.0198 (4)
C18B0.18778 (13)0.05575 (11)0.59663 (5)0.0195 (4)
C19B0.24019 (13)0.03642 (10)0.62914 (5)0.0179 (4)
C20B0.32731 (13)0.01328 (10)0.62840 (5)0.0188 (4)
H20B0.34730.00760.60620.023*
C21B0.61866 (14)0.04529 (13)0.69402 (6)0.0276 (5)
H21D0.64980.03450.67130.041*
H21E0.63800.01120.71340.041*
H21F0.63290.09470.70200.041*
C22B0.45937 (14)0.10693 (13)0.83685 (5)0.0281 (5)
H22D0.43550.11580.86130.042*
H22E0.48190.15240.82680.042*
H22F0.50830.07180.83900.042*
C23B0.12356 (14)0.07766 (12)0.72739 (6)0.0261 (4)
H23D0.15630.06150.74880.039*
H23E0.14590.05180.70530.039*
H23F0.13240.12980.72390.039*
C24B0.04276 (15)0.12232 (13)0.58325 (5)0.0285 (5)
H24D0.06960.13420.55970.043*
H24E0.02220.16680.59490.043*
H24F0.00810.08970.57880.043*
C25B0.52755 (14)0.00583 (11)0.61999 (5)0.0226 (4)
H25C0.48960.04050.60570.027*
H25D0.58500.03000.62640.027*
C26B0.54523 (14)0.06032 (11)0.59618 (5)0.0241 (4)
H26C0.48720.08240.58860.029*
H26D0.57900.09630.61130.029*
C27B0.59727 (14)0.04446 (12)0.56167 (5)0.0254 (4)
H27C0.65280.01800.56870.030*
H27D0.56080.01310.54490.030*
C28B0.62116 (16)0.11358 (12)0.54154 (6)0.0301 (5)
H28C0.65130.14680.55940.036*
H28D0.56500.13720.53270.036*
C29B0.68123 (17)0.10393 (13)0.50880 (6)0.0351 (5)
H29C0.65440.06720.49190.042*
H29D0.68390.15010.49510.042*
C30B0.77516 (17)0.08082 (15)0.52000 (7)0.0416 (6)
H30D0.80080.11530.53800.062*
H30E0.81190.07960.49820.062*
H30F0.77360.03260.53110.062*
C31B0.27658 (14)0.04447 (11)0.86180 (5)0.0227 (4)
H31C0.32940.03960.87880.027*
H31D0.24070.00030.86360.027*
C32B0.22025 (14)0.10880 (11)0.87401 (5)0.0233 (4)
H32C0.25770.15290.87400.028*
H32D0.17020.11600.85580.028*
C33B0.18219 (15)0.09921 (12)0.91229 (6)0.0284 (5)
H33C0.23240.09410.93070.034*
H33D0.14840.14330.91860.034*
C34B0.12094 (15)0.03394 (12)0.91511 (6)0.0287 (5)
H34C0.07680.03490.89410.034*
H34D0.15710.01050.91280.034*
C35B0.07114 (18)0.03022 (14)0.95076 (6)0.0387 (6)
H35C0.03130.07280.95240.046*
H35D0.11470.03200.97190.046*
C36B0.01579 (19)0.03837 (15)0.95303 (7)0.0465 (7)
H36D0.02610.04100.93170.070*
H36E0.01770.03780.97580.070*
H36F0.05550.08050.95310.070*
C37B0.03796 (13)0.01538 (10)0.80004 (5)0.0195 (4)
H37C0.00350.02300.81330.023*
H37D0.09730.00480.79290.023*
C38B0.05079 (13)0.07882 (10)0.82638 (5)0.0196 (4)
H38C0.00850.09630.83550.024*
H38D0.08080.11900.81280.024*
C39B0.10624 (14)0.05793 (11)0.85913 (5)0.0233 (4)
H39C0.16490.03930.84990.028*
H39D0.07550.01850.87300.028*
C40B0.12124 (17)0.12091 (14)0.88513 (6)0.0357 (6)
H40C0.14810.16140.87070.043*
H40D0.06240.13750.89520.043*
C41B0.1810 (2)0.10425 (17)0.91721 (7)0.0494 (7)
H41C0.15470.06330.93150.059*
H41D0.18150.14680.93380.059*
C42B0.2767 (2)0.08539 (15)0.90568 (8)0.0503 (8)
H42D0.30410.12630.89230.075*
H42E0.31070.07490.92770.075*
H42F0.27710.04280.88960.075*
C43B0.22199 (14)0.05244 (11)0.55814 (5)0.0225 (4)
H43C0.17060.04850.54030.027*
H43D0.25920.00850.55570.027*
C44B0.27755 (15)0.11899 (12)0.54872 (5)0.0261 (4)
H44C0.23720.16130.54630.031*
H44D0.32080.12870.56940.031*
C45B0.32878 (16)0.11149 (13)0.51330 (6)0.0309 (5)
H45C0.37190.07110.51620.037*
H45D0.28620.09920.49270.037*
C46B0.37894 (16)0.17969 (13)0.50350 (6)0.0339 (5)
H46C0.41800.19380.52490.041*
H46D0.33510.21910.49910.041*
C47B0.43578 (17)0.17272 (16)0.46988 (7)0.0433 (6)
H47C0.39660.16130.44810.052*
H47D0.47810.13200.47370.052*
C48B0.4884 (2)0.24151 (18)0.46227 (9)0.0676 (10)
H48D0.44700.28230.45920.101*
H48E0.52160.23530.43970.101*
H48F0.53050.25110.48300.101*
C49B0.54362 (13)0.09633 (10)0.76420 (5)0.0171 (4)
C50B0.59825 (14)0.04458 (11)0.78099 (5)0.0220 (4)
H50B0.57840.00420.78190.026*
C51B0.68042 (14)0.06232 (12)0.79632 (6)0.0263 (4)
H51B0.71710.02610.80770.032*
C52B0.70969 (14)0.13331 (12)0.79518 (6)0.0285 (5)
H52B0.76610.14620.80610.034*
C53B0.65616 (15)0.18549 (12)0.77801 (6)0.0297 (5)
H53B0.67630.23410.77690.036*
C54B0.57382 (14)0.16704 (11)0.76250 (6)0.0252 (4)
H54B0.53770.20290.75060.030*
C55B0.04548 (13)0.11167 (10)0.65556 (5)0.0173 (4)
C56B0.07687 (14)0.18188 (11)0.66012 (6)0.0251 (4)
H56B0.03980.21700.67220.030*
C57B0.16192 (16)0.20071 (12)0.64711 (6)0.0320 (5)
H57B0.18320.24860.65040.038*
C58B0.21577 (15)0.15004 (13)0.62942 (6)0.0320 (5)
H58B0.27420.16300.62070.038*
C59B0.18464 (15)0.08028 (12)0.62439 (6)0.0293 (5)
H59B0.22150.04550.61200.035*
C60B0.10028 (14)0.06153 (11)0.63735 (5)0.0217 (4)
H60B0.07920.01370.63380.026*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni1A0.01004 (12)0.01601 (12)0.01531 (11)0.00039 (9)0.00297 (8)0.00008 (9)
N1A0.0151 (8)0.0161 (8)0.0174 (7)0.0020 (6)0.0022 (6)0.0003 (6)
N2A0.0129 (8)0.0165 (8)0.0174 (7)0.0016 (6)0.0036 (6)0.0002 (6)
N3A0.0126 (8)0.0167 (8)0.0181 (7)0.0008 (6)0.0023 (6)0.0006 (6)
N4A0.0138 (8)0.0152 (8)0.0184 (7)0.0010 (6)0.0038 (6)0.0002 (6)
C1A0.0145 (10)0.0151 (9)0.0212 (9)0.0016 (7)0.0050 (7)0.0018 (7)
C2A0.0169 (10)0.0168 (9)0.0222 (9)0.0040 (7)0.0075 (7)0.0036 (7)
C3A0.0139 (9)0.0189 (9)0.0220 (9)0.0032 (7)0.0046 (7)0.0031 (7)
C4A0.0122 (9)0.0169 (9)0.0204 (8)0.0015 (7)0.0028 (7)0.0037 (7)
C5A0.0134 (9)0.0143 (9)0.0205 (8)0.0008 (7)0.0017 (7)0.0019 (7)
C6A0.0135 (9)0.0166 (9)0.0198 (8)0.0011 (7)0.0013 (7)0.0001 (7)
C7A0.0155 (10)0.0215 (10)0.0189 (9)0.0028 (7)0.0019 (7)0.0003 (7)
C8A0.0159 (10)0.0209 (10)0.0196 (8)0.0038 (7)0.0025 (7)0.0019 (7)
C9A0.0159 (9)0.0157 (9)0.0193 (8)0.0022 (7)0.0029 (7)0.0001 (7)
C10A0.0169 (10)0.0193 (9)0.0174 (8)0.0007 (7)0.0040 (7)0.0017 (7)
C11A0.0136 (9)0.0159 (9)0.0190 (8)0.0025 (7)0.0049 (7)0.0025 (7)
C12A0.0136 (9)0.0168 (9)0.0216 (8)0.0023 (7)0.0047 (7)0.0047 (7)
C13A0.0145 (9)0.0168 (9)0.0217 (9)0.0022 (7)0.0050 (7)0.0041 (7)
C14A0.0122 (9)0.0133 (9)0.0207 (8)0.0007 (6)0.0015 (7)0.0033 (7)
C15A0.0131 (9)0.0150 (9)0.0224 (9)0.0016 (7)0.0006 (7)0.0032 (7)
C16A0.0160 (10)0.0175 (9)0.0189 (8)0.0030 (7)0.0013 (7)0.0003 (7)
C17A0.0173 (10)0.0225 (10)0.0184 (8)0.0032 (7)0.0011 (7)0.0011 (7)
C18A0.0180 (10)0.0243 (10)0.0179 (8)0.0032 (8)0.0024 (7)0.0007 (7)
C19A0.0175 (10)0.0160 (9)0.0199 (8)0.0021 (7)0.0021 (7)0.0017 (7)
C20A0.0181 (10)0.0180 (9)0.0168 (8)0.0008 (7)0.0061 (7)0.0021 (7)
C21A0.0123 (10)0.0490 (14)0.0275 (10)0.0022 (9)0.0063 (8)0.0022 (9)
C22A0.0166 (10)0.0401 (13)0.0197 (9)0.0017 (9)0.0002 (7)0.0030 (8)
C23A0.0144 (10)0.0434 (13)0.0252 (10)0.0032 (9)0.0041 (8)0.0012 (9)
C24A0.0222 (11)0.0379 (13)0.0222 (9)0.0023 (9)0.0018 (8)0.0076 (9)
C25A0.0175 (10)0.0242 (10)0.0229 (9)0.0055 (8)0.0068 (7)0.0015 (7)
C26A0.0237 (11)0.0262 (11)0.0231 (9)0.0011 (8)0.0068 (8)0.0002 (8)
C27A0.0229 (11)0.0326 (12)0.0227 (9)0.0020 (9)0.0061 (8)0.0013 (8)
C28A0.0376 (15)0.0430 (14)0.0280 (11)0.0098 (11)0.0082 (10)0.0040 (10)
C29A0.0399 (16)0.072 (2)0.0249 (11)0.0057 (13)0.0114 (10)0.0085 (11)
C30A0.048 (2)0.115 (3)0.0419 (15)0.0192 (19)0.0251 (14)0.0222 (17)
C31A0.0206 (10)0.0263 (11)0.0178 (8)0.0026 (8)0.0032 (7)0.0027 (8)
C32A0.0221 (11)0.0238 (10)0.0240 (9)0.0007 (8)0.0076 (8)0.0006 (8)
C33A0.0241 (12)0.0324 (12)0.0250 (10)0.0008 (9)0.0083 (8)0.0042 (8)
C34A0.0245 (12)0.0341 (12)0.0258 (10)0.0006 (9)0.0072 (8)0.0009 (9)
C35A0.0277 (13)0.0566 (16)0.0288 (11)0.0037 (11)0.0106 (9)0.0079 (10)
C36A0.0385 (17)0.070 (2)0.0489 (15)0.0050 (14)0.0159 (13)0.0220 (14)
C37A0.0149 (10)0.0216 (10)0.0226 (9)0.0045 (7)0.0050 (7)0.0014 (7)
C38A0.0155 (10)0.0191 (9)0.0228 (9)0.0003 (7)0.0036 (7)0.0014 (7)
C39A0.0206 (10)0.0250 (10)0.0215 (9)0.0000 (8)0.0036 (7)0.0010 (8)
C40A0.0329 (13)0.0337 (12)0.0268 (10)0.0006 (10)0.0070 (9)0.0073 (9)
C41A0.0547 (18)0.0476 (15)0.0249 (11)0.0048 (13)0.0184 (11)0.0071 (10)
C42A0.0442 (17)0.0384 (14)0.0481 (14)0.0007 (12)0.0270 (12)0.0013 (11)
C43A0.0203 (10)0.0370 (12)0.0147 (8)0.0006 (9)0.0030 (7)0.0010 (8)
C44A0.0282 (12)0.0358 (12)0.0247 (10)0.0011 (9)0.0087 (9)0.0051 (9)
C45A0.0355 (14)0.0414 (14)0.0277 (11)0.0026 (11)0.0111 (10)0.0068 (10)
C46A0.0335 (13)0.0374 (13)0.0283 (11)0.0016 (10)0.0055 (9)0.0001 (9)
C47A0.0288 (13)0.0427 (14)0.0331 (11)0.0023 (10)0.0082 (9)0.0054 (10)
C48A0.0452 (18)0.0578 (18)0.0441 (15)0.0063 (13)0.0106 (12)0.0149 (13)
C49A0.0123 (9)0.0188 (9)0.0183 (8)0.0002 (7)0.0027 (7)0.0004 (7)
C50A0.0176 (10)0.0201 (10)0.0245 (9)0.0008 (7)0.0021 (7)0.0034 (8)
C51A0.0156 (10)0.0316 (12)0.0283 (10)0.0044 (8)0.0010 (8)0.0023 (8)
C52A0.0149 (11)0.0395 (13)0.0358 (11)0.0034 (9)0.0018 (8)0.0083 (10)
C53A0.0246 (12)0.0234 (11)0.0424 (12)0.0080 (9)0.0003 (9)0.0041 (9)
C54A0.0209 (11)0.0167 (10)0.0339 (11)0.0003 (8)0.0006 (8)0.0000 (8)
C55A0.0152 (9)0.0178 (9)0.0195 (8)0.0014 (7)0.0010 (7)0.0015 (7)
C56A0.0225 (11)0.0183 (10)0.0240 (9)0.0005 (8)0.0022 (8)0.0005 (7)
C57A0.0204 (11)0.0269 (11)0.0295 (10)0.0041 (8)0.0057 (8)0.0006 (8)
C58A0.0165 (11)0.0338 (12)0.0363 (11)0.0029 (9)0.0029 (9)0.0066 (9)
C59A0.0260 (12)0.0237 (11)0.0399 (12)0.0082 (9)0.0036 (9)0.0003 (9)
C60A0.0199 (11)0.0183 (10)0.0335 (11)0.0000 (8)0.0026 (8)0.0037 (8)
Ni1B0.01011 (12)0.01534 (12)0.01563 (11)0.00036 (9)0.00366 (8)0.00004 (9)
N1B0.0136 (8)0.0161 (8)0.0178 (7)0.0016 (6)0.0046 (6)0.0014 (6)
N2B0.0125 (8)0.0169 (8)0.0175 (7)0.0001 (6)0.0038 (6)0.0002 (6)
N3B0.0126 (8)0.0162 (8)0.0170 (7)0.0013 (6)0.0036 (6)0.0013 (6)
N4B0.0145 (8)0.0168 (8)0.0166 (7)0.0005 (6)0.0039 (6)0.0013 (6)
C1B0.0154 (10)0.0153 (9)0.0203 (8)0.0013 (7)0.0063 (7)0.0013 (7)
C2B0.0132 (9)0.0188 (9)0.0235 (9)0.0034 (7)0.0075 (7)0.0028 (7)
C3B0.0142 (10)0.0192 (10)0.0258 (9)0.0031 (7)0.0075 (7)0.0041 (7)
C4B0.0136 (9)0.0140 (9)0.0221 (8)0.0016 (7)0.0047 (7)0.0042 (7)
C5B0.0121 (9)0.0166 (9)0.0214 (9)0.0012 (7)0.0027 (7)0.0022 (7)
C6B0.0138 (9)0.0171 (9)0.0192 (8)0.0006 (7)0.0022 (7)0.0023 (7)
C7B0.0132 (9)0.0214 (10)0.0196 (8)0.0015 (7)0.0010 (7)0.0007 (7)
C8B0.0152 (9)0.0211 (10)0.0189 (8)0.0048 (7)0.0030 (7)0.0012 (7)
C9B0.0138 (9)0.0155 (9)0.0199 (8)0.0020 (7)0.0033 (7)0.0011 (7)
C10B0.0147 (9)0.0172 (9)0.0189 (8)0.0008 (7)0.0045 (7)0.0009 (7)
C11B0.0110 (9)0.0155 (9)0.0192 (8)0.0023 (6)0.0035 (7)0.0015 (7)
C12B0.0129 (9)0.0167 (9)0.0212 (8)0.0018 (7)0.0048 (7)0.0043 (7)
C13B0.0116 (9)0.0202 (10)0.0223 (9)0.0016 (7)0.0032 (7)0.0049 (7)
C14B0.0142 (9)0.0162 (9)0.0196 (8)0.0007 (7)0.0034 (7)0.0036 (7)
C15B0.0126 (9)0.0132 (9)0.0221 (9)0.0004 (7)0.0012 (7)0.0019 (7)
C16B0.0140 (9)0.0167 (9)0.0196 (8)0.0006 (7)0.0021 (7)0.0003 (7)
C17B0.0164 (10)0.0236 (10)0.0195 (9)0.0024 (7)0.0013 (7)0.0004 (7)
C18B0.0186 (10)0.0230 (10)0.0169 (8)0.0032 (7)0.0028 (7)0.0005 (7)
C19B0.0155 (10)0.0179 (9)0.0205 (9)0.0022 (7)0.0034 (7)0.0029 (7)
C20B0.0177 (10)0.0190 (9)0.0200 (8)0.0013 (7)0.0065 (7)0.0023 (7)
C21B0.0133 (10)0.0402 (13)0.0297 (10)0.0004 (9)0.0064 (8)0.0063 (9)
C22B0.0183 (11)0.0432 (13)0.0227 (10)0.0028 (9)0.0005 (8)0.0027 (9)
C23B0.0125 (10)0.0393 (13)0.0266 (10)0.0044 (8)0.0034 (8)0.0013 (9)
C24B0.0208 (11)0.0427 (13)0.0219 (9)0.0045 (9)0.0012 (8)0.0072 (9)
C25B0.0174 (10)0.0264 (11)0.0247 (9)0.0041 (8)0.0095 (8)0.0010 (8)
C26B0.0198 (11)0.0275 (11)0.0257 (9)0.0019 (8)0.0092 (8)0.0006 (8)
C27B0.0228 (11)0.0311 (11)0.0227 (9)0.0004 (9)0.0090 (8)0.0012 (8)
C28B0.0305 (13)0.0348 (12)0.0255 (10)0.0016 (9)0.0101 (9)0.0033 (9)
C29B0.0399 (15)0.0403 (14)0.0259 (11)0.0040 (11)0.0142 (10)0.0027 (9)
C30B0.0318 (15)0.0563 (17)0.0379 (13)0.0038 (12)0.0177 (11)0.0015 (11)
C31B0.0213 (11)0.0259 (11)0.0212 (9)0.0027 (8)0.0033 (8)0.0003 (8)
C32B0.0194 (11)0.0242 (11)0.0268 (10)0.0021 (8)0.0082 (8)0.0036 (8)
C33B0.0266 (12)0.0329 (12)0.0263 (10)0.0049 (9)0.0103 (9)0.0091 (9)
C34B0.0269 (12)0.0327 (12)0.0269 (10)0.0042 (9)0.0087 (9)0.0032 (9)
C35B0.0370 (15)0.0485 (16)0.0318 (12)0.0110 (11)0.0178 (10)0.0079 (10)
C36B0.0488 (18)0.0551 (17)0.0368 (13)0.0223 (13)0.0188 (12)0.0018 (12)
C37B0.0149 (10)0.0222 (10)0.0217 (9)0.0034 (7)0.0059 (7)0.0013 (7)
C38B0.0165 (10)0.0224 (10)0.0203 (9)0.0010 (7)0.0046 (7)0.0012 (7)
C39B0.0192 (10)0.0302 (11)0.0210 (9)0.0013 (8)0.0064 (7)0.0011 (8)
C40B0.0321 (14)0.0451 (14)0.0306 (11)0.0036 (10)0.0125 (10)0.0127 (10)
C41B0.0496 (18)0.0647 (19)0.0353 (13)0.0031 (14)0.0228 (12)0.0152 (12)
C42B0.0512 (19)0.0439 (16)0.0581 (17)0.0090 (13)0.0343 (14)0.0141 (13)
C43B0.0207 (10)0.0318 (11)0.0153 (8)0.0012 (8)0.0036 (7)0.0022 (8)
C44B0.0266 (12)0.0307 (12)0.0214 (9)0.0004 (9)0.0076 (8)0.0003 (8)
C45B0.0271 (12)0.0428 (14)0.0232 (10)0.0001 (10)0.0087 (8)0.0002 (9)
C46B0.0280 (13)0.0424 (14)0.0317 (11)0.0028 (10)0.0075 (9)0.0102 (10)
C47B0.0279 (14)0.0706 (19)0.0320 (12)0.0006 (12)0.0103 (10)0.0139 (12)
C48B0.048 (2)0.075 (2)0.082 (2)0.0077 (16)0.0328 (17)0.0425 (19)
C49B0.0128 (9)0.0172 (9)0.0216 (9)0.0011 (7)0.0036 (7)0.0028 (7)
C50B0.0177 (10)0.0180 (10)0.0304 (10)0.0004 (8)0.0014 (8)0.0048 (8)
C51B0.0161 (10)0.0274 (11)0.0352 (11)0.0042 (8)0.0011 (8)0.0050 (9)
C52B0.0156 (10)0.0339 (12)0.0357 (11)0.0039 (9)0.0025 (8)0.0035 (9)
C53B0.0235 (12)0.0226 (11)0.0428 (12)0.0047 (8)0.0014 (9)0.0014 (9)
C54B0.0208 (11)0.0196 (10)0.0352 (11)0.0003 (8)0.0001 (8)0.0037 (8)
C55B0.0139 (9)0.0184 (9)0.0196 (8)0.0016 (7)0.0020 (7)0.0003 (7)
C56B0.0224 (11)0.0182 (10)0.0344 (11)0.0027 (8)0.0015 (8)0.0023 (8)
C57B0.0288 (13)0.0258 (12)0.0413 (12)0.0085 (9)0.0004 (10)0.0040 (9)
C58B0.0191 (11)0.0388 (14)0.0379 (12)0.0034 (9)0.0040 (9)0.0098 (10)
C59B0.0229 (12)0.0342 (12)0.0302 (11)0.0063 (9)0.0071 (9)0.0035 (9)
C60B0.0209 (11)0.0205 (10)0.0237 (9)0.0017 (8)0.0009 (8)0.0003 (7)
Geometric parameters (Å, º) top
Ni1A—N3A1.9096 (16)Ni1B—N3B1.9078 (15)
Ni1A—N1A1.9105 (16)Ni1B—N2B1.9133 (15)
Ni1A—N4A1.9159 (15)Ni1B—N1B1.9156 (15)
Ni1A—N2A1.9173 (15)Ni1B—N4B1.9176 (15)
N1A—C1A1.375 (2)N1B—C1B1.374 (2)
N1A—C4A1.380 (2)N1B—C4B1.382 (2)
N2A—C9A1.372 (2)N2B—C9B1.371 (2)
N2A—C6A1.381 (2)N2B—C6B1.389 (2)
N3A—C11A1.376 (2)N3B—C11B1.375 (2)
N3A—C14A1.384 (2)N3B—C14B1.386 (2)
N4A—C19A1.372 (2)N4B—C19B1.372 (2)
N4A—C16A1.384 (2)N4B—C16B1.381 (2)
C1A—C20A1.374 (3)C1B—C20B1.380 (3)
C1A—C2A1.434 (3)C1B—C2B1.428 (3)
C2A—C3A1.359 (3)C2B—C3B1.357 (3)
C2A—C25A1.497 (2)C2B—C25B1.498 (2)
C3A—C4A1.455 (2)C3B—C4B1.459 (2)
C3A—C21A1.500 (3)C3B—C21B1.494 (3)
C4A—C5A1.403 (2)C4B—C5B1.398 (2)
C5A—C6A1.393 (2)C5B—C6B1.393 (2)
C5A—C49A1.479 (3)C5B—C49B1.490 (3)
C6A—C7A1.467 (2)C6B—C7B1.460 (2)
C7A—C8A1.359 (3)C7B—C8B1.355 (3)
C7A—C22A1.495 (3)C7B—C22B1.501 (3)
C8A—C9A1.439 (3)C8B—C9B1.434 (3)
C8A—C31A1.507 (2)C8B—C31B1.498 (2)
C9A—C10A1.372 (3)C9B—C10B1.375 (3)
C10A—C11A1.374 (3)C10B—C11B1.375 (3)
C10A—H100.9500C10B—H10B0.950
C11A—C12A1.429 (3)C11B—C12B1.432 (3)
C12A—C13A1.361 (3)C12B—C13B1.362 (3)
C12A—C37A1.495 (2)C12B—C37B1.494 (2)
C13A—C14A1.464 (2)C13B—C14B1.464 (2)
C13A—C23A1.489 (3)C13B—C23B1.496 (3)
C14A—C15A1.393 (2)C14B—C15B1.399 (2)
C15A—C16A1.395 (3)C15B—C16B1.393 (2)
C15A—C55A1.484 (3)C15B—C55B1.485 (3)
C16A—C17A1.459 (2)C16B—C17B1.463 (2)
C17A—C18A1.358 (3)C17B—C18B1.350 (3)
C17A—C24A1.497 (3)C17B—C24B1.509 (3)
C18A—C19A1.439 (3)C18B—C19B1.438 (3)
C18A—C43A1.508 (2)C18B—C43B1.505 (2)
C19A—C20A1.371 (3)C19B—C20B1.373 (3)
C20A—H20A0.950C20B—H20B0.950
C21A—H21A0.980C21B—H21D0.980
C21A—H21B0.980C21B—H21E0.980
C21A—H21C0.980C21B—H21F0.980
C22A—H22A0.980C22B—H22D0.980
C22A—H22B0.980C22B—H22E0.980
C22A—H22C0.980C22B—H22F0.980
C23A—H23A0.980C23B—H23D0.980
C23A—H23B0.980C23B—H23E0.980
C23A—H23C0.980C23B—H23F0.980
C24A—H24A0.980C24B—H24D0.980
C24A—H24B0.980C24B—H24E0.980
C24A—H24C0.980C24B—H24F0.980
C25A—C26A1.530 (3)C25B—C26B1.526 (3)
C25A—H25A0.990C25B—H25C0.990
C25A—H25B0.990C25B—H25D0.990
C26A—C27A1.521 (3)C26B—C27B1.526 (2)
C26A—H26A0.990C26B—H26C0.990
C26A—H26B0.990C26B—H26D0.990
C27A—C28A1.517 (3)C27B—C28B1.521 (3)
C27A—H27A0.990C27B—H27C0.990
C27A—H27B0.990C27B—H27D0.990
C28A—C29A1.529 (3)C28B—C29B1.525 (3)
C28A—H28A0.990C28B—H28C0.990
C28A—H28B0.990C28B—H28D0.990
C29A—C30A1.503 (4)C29B—C30B1.511 (4)
C29A—H29A0.990C29B—H29C0.990
C29A—H29B0.990C29B—H29D0.990
C30A—H30A0.980C30B—H30D0.980
C30A—H30B0.980C30B—H30E0.980
C30A—H30C0.980C30B—H30F0.980
C31A—C32A1.528 (3)C31B—C32B1.532 (3)
C31A—H31A0.990C31B—H31C0.990
C31A—H31B0.990C31B—H31D0.990
C32A—C33A1.523 (3)C32B—C33B1.529 (3)
C32A—H32A0.990C32B—H32C0.990
C32A—H32B0.990C32B—H32D0.990
C33A—C34A1.515 (3)C33B—C34B1.521 (3)
C33A—H33A0.990C33B—H33C0.990
C33A—H33B0.990C33B—H33D0.990
C34A—C35A1.526 (3)C34B—C35B1.516 (3)
C34A—H34A0.990C34B—H34C0.990
C34A—H34B0.990C34B—H34D0.990
C35A—C36A1.516 (4)C35B—C36B1.519 (3)
C35A—H35A0.990C35B—H35C0.990
C35A—H35B0.990C35B—H35D0.990
C36A—H36A0.980C36B—H36D0.980
C36A—H36B0.980C36B—H36E0.980
C36A—H36C0.980C36B—H36F0.980
C37A—C38A1.530 (3)C37B—C38B1.529 (3)
C37A—H37A0.990C37B—H37C0.990
C37A—H37B0.990C37B—H37D0.990
C38A—C39A1.521 (3)C38B—C39B1.523 (2)
C38A—H38A0.990C38B—H38C0.990
C38A—H38B0.990C38B—H38D0.990
C39A—C40A1.519 (3)C39B—C40B1.520 (3)
C39A—H39A0.990C39B—H39C0.990
C39A—H39B0.990C39B—H39D0.990
C40A—C41A1.537 (3)C40B—C41B1.523 (3)
C40A—H40A0.990C40B—H40C0.990
C40A—H40B0.990C40B—H40D0.990
C41A—C42A1.512 (4)C41B—C42B1.519 (4)
C41A—H41A0.990C41B—H41C0.990
C41A—H41B0.990C41B—H41D0.990
C42A—H42A0.980C42B—H42D0.980
C42A—H42B0.980C42B—H42E0.980
C42A—H42C0.980C42B—H42F0.980
C43A—C44A1.534 (3)C43B—C44B1.531 (3)
C43A—H43A0.990C43B—H43C0.990
C43A—H43B0.990C43B—H43D0.990
C44A—C45A1.527 (3)C44B—C45B1.526 (3)
C44A—H44A0.990C44B—H44C0.990
C44A—H44B0.990C44B—H44D0.990
C45A—C46A1.511 (3)C45B—C46B1.516 (3)
C45A—H45A0.990C45B—H45C0.990
C45A—H45B0.990C45B—H45D0.990
C46A—C47A1.531 (3)C46B—C47B1.517 (3)
C46A—H46A0.990C46B—H46C0.990
C46A—H46B0.990C46B—H46D0.990
C47A—C48A1.510 (3)C47B—C48B1.526 (4)
C47A—H47A0.990C47B—H47C0.990
C47A—H47B0.990C47B—H47D0.990
C48A—H48A0.980C48B—H48D0.980
C48A—H48B0.980C48B—H48E0.980
C48A—H48C0.980C48B—H48F0.980
C49A—C54A1.389 (3)C49B—C50B1.385 (3)
C49A—C50A1.392 (3)C49B—C54B1.386 (3)
C50A—C51A1.379 (3)C50B—C51B1.371 (3)
C50A—H50A0.950C50B—H50B0.950
C51A—C52A1.382 (3)C51B—C52B1.385 (3)
C51A—H51A0.950C51B—H51B0.950
C52A—C53A1.373 (3)C52B—C53B1.387 (3)
C52A—H52A0.950C52B—H52B0.950
C53A—C54A1.385 (3)C53B—C54B1.379 (3)
C53A—H53A0.950C53B—H53B0.950
C54A—H54A0.950C54B—H54B0.950
C55A—C60A1.388 (3)C55B—C60B1.389 (3)
C55A—C56A1.397 (3)C55B—C56B1.393 (3)
C56A—C57A1.388 (3)C56B—C57B1.386 (3)
C56A—H56A0.950C56B—H56B0.950
C57A—C58A1.385 (3)C57B—C58B1.379 (3)
C57A—H57A0.950C57B—H57B0.950
C58A—C59A1.375 (3)C58B—C59B1.386 (3)
C58A—H58A0.950C58B—H58B0.950
C59A—C60A1.381 (3)C59B—C60B1.376 (3)
C59A—H59A0.950C59B—H59B0.950
C60A—H60A0.950C60B—H60B0.950
N3A—Ni1A—N1A178.38 (7)N3B—Ni1B—N2B91.63 (6)
N3A—Ni1A—N4A88.28 (7)N3B—Ni1B—N1B178.03 (7)
N1A—Ni1A—N4A91.82 (7)N2B—Ni1B—N1B88.10 (6)
N3A—Ni1A—N2A91.84 (6)N3B—Ni1B—N4B88.31 (7)
N1A—Ni1A—N2A88.12 (6)N2B—Ni1B—N4B177.31 (7)
N4A—Ni1A—N2A177.91 (7)N1B—Ni1B—N4B92.06 (7)
C1A—N1A—C4A105.59 (15)C1B—N1B—C4B105.30 (15)
C1A—N1A—Ni1A124.85 (13)C1B—N1B—Ni1B125.06 (13)
C4A—N1A—Ni1A129.54 (12)C4B—N1B—Ni1B129.60 (12)
C9A—N2A—C6A105.34 (15)C9B—N2B—C6B104.92 (14)
C9A—N2A—Ni1A125.58 (13)C9B—N2B—Ni1B125.97 (13)
C6A—N2A—Ni1A128.86 (12)C6B—N2B—Ni1B128.88 (12)
C11A—N3A—C14A105.31 (15)C11B—N3B—C14B105.30 (14)
C11A—N3A—Ni1A124.74 (13)C11B—N3B—Ni1B124.77 (13)
C14A—N3A—Ni1A129.81 (12)C14B—N3B—Ni1B129.77 (12)
C19A—N4A—C16A105.12 (15)C19B—N4B—C16B104.98 (15)
C19A—N4A—Ni1A126.07 (13)C19B—N4B—Ni1B125.90 (13)
C16A—N4A—Ni1A128.46 (12)C16B—N4B—Ni1B128.64 (12)
C20A—C1A—N1A125.03 (17)N1B—C1B—C20B124.47 (17)
C20A—C1A—C2A123.28 (17)N1B—C1B—C2B111.20 (17)
N1A—C1A—C2A110.77 (17)C20B—C1B—C2B123.39 (17)
C3A—C2A—C1A107.08 (16)C3B—C2B—C1B107.13 (16)
C3A—C2A—C25A128.19 (18)C3B—C2B—C25B127.90 (18)
C1A—C2A—C25A124.54 (17)C1B—C2B—C25B124.57 (18)
C2A—C3A—C4A106.47 (17)C2B—C3B—C4B106.38 (17)
C2A—C3A—C21A123.45 (17)C2B—C3B—C21B123.96 (17)
C4A—C3A—C21A130.07 (17)C4B—C3B—C21B129.66 (18)
N1A—C4A—C5A123.71 (16)N1B—C4B—C5B123.44 (16)
N1A—C4A—C3A109.96 (15)N1B—C4B—C3B109.88 (16)
C5A—C4A—C3A126.12 (17)C5B—C4B—C3B126.58 (18)
C6A—C5A—C4A121.54 (17)C6B—C5B—C4B122.07 (18)
C6A—C5A—C49A119.23 (16)C6B—C5B—C49B118.31 (16)
C4A—C5A—C49A119.04 (16)C4B—C5B—C49B119.34 (16)
N2A—C6A—C5A123.25 (16)N2B—C6B—C5B122.73 (16)
N2A—C6A—C7A110.13 (15)N2B—C6B—C7B109.90 (15)
C5A—C6A—C7A126.00 (17)C5B—C6B—C7B126.65 (17)
C8A—C7A—C6A105.95 (17)C8B—C7B—C6B106.31 (16)
C8A—C7A—C22A124.02 (17)C8B—C7B—C22B123.93 (17)
C6A—C7A—C22A130.02 (17)C6B—C7B—C22B129.74 (17)
C7A—C8A—C9A107.16 (16)C7B—C8B—C9B107.02 (16)
C7A—C8A—C31A129.03 (18)C7B—C8B—C31B128.76 (18)
C9A—C8A—C31A123.49 (18)C9B—C8B—C31B124.04 (18)
N2A—C9A—C10A124.59 (17)N2B—C9B—C10B124.30 (17)
N2A—C9A—C8A111.14 (17)N2B—C9B—C8B111.43 (17)
C10A—C9A—C8A123.80 (17)C10B—C9B—C8B123.77 (16)
C9A—C10A—C11A123.43 (17)C9B—C10B—C11B123.22 (17)
C9A—C10A—H10118.3C9B—C10B—H10B118.4
C11A—C10A—H10118.3C11B—C10B—H10B118.4
C10A—C11A—N3A124.71 (17)N3B—C11B—C10B124.72 (17)
C10A—C11A—C12A123.13 (16)N3B—C11B—C12B111.37 (16)
N3A—C11A—C12A111.34 (16)C10B—C11B—C12B123.05 (16)
C13A—C12A—C11A107.08 (16)C13B—C12B—C11B107.00 (16)
C13A—C12A—C37A128.48 (18)C13B—C12B—C37B128.33 (18)
C11A—C12A—C37A124.44 (17)C11B—C12B—C37B124.57 (17)
C12A—C13A—C14A106.31 (17)C12B—C13B—C14B106.36 (17)
C12A—C13A—C23A123.43 (17)C12B—C13B—C23B123.22 (17)
C14A—C13A—C23A130.26 (17)C14B—C13B—C23B130.42 (17)
N3A—C14A—C15A123.38 (16)N3B—C14B—C15B123.36 (16)
N3A—C14A—C13A109.85 (15)N3B—C14B—C13B109.86 (15)
C15A—C14A—C13A126.49 (17)C15B—C14B—C13B126.47 (18)
C14A—C15A—C16A122.11 (17)C16B—C15B—C14B121.95 (17)
C14A—C15A—C55A118.65 (16)C16B—C15B—C55B119.40 (16)
C16A—C15A—C55A118.68 (16)C14B—C15B—C55B118.16 (16)
N4A—C16A—C15A123.19 (16)N4B—C16B—C15B123.31 (16)
N4A—C16A—C17A110.04 (16)N4B—C16B—C17B109.85 (15)
C15A—C16A—C17A126.28 (18)C15B—C16B—C17B126.51 (18)
C18A—C17A—C16A106.29 (17)C18B—C17B—C16B106.59 (17)
C18A—C17A—C24A124.53 (17)C18B—C17B—C24B124.09 (17)
C16A—C17A—C24A128.99 (17)C16B—C17B—C24B129.22 (17)
C17A—C18A—C19A106.83 (16)C17B—C18B—C19B106.68 (16)
C17A—C18A—C43A128.23 (18)C17B—C18B—C43B128.84 (18)
C19A—C18A—C43A124.36 (18)C19B—C18B—C43B123.83 (18)
C20A—C19A—N4A124.45 (17)N4B—C19B—C20B124.55 (17)
C20A—C19A—C18A123.77 (17)N4B—C19B—C18B111.52 (17)
N4A—C19A—C18A111.22 (17)C20B—C19B—C18B123.50 (17)
C19A—C20A—C1A123.32 (17)C19B—C20B—C1B123.67 (17)
C19A—C20A—H20A118.3C19B—C20B—H20B118.2
C1A—C20A—H20A118.3C1B—C20B—H20B118.2
C3A—C21A—H21A109.5C3B—C21B—H21D109.5
C3A—C21A—H21B109.5C3B—C21B—H21E109.5
H21A—C21A—H21B109.5H21D—C21B—H21E109.5
C3A—C21A—H21C109.5C3B—C21B—H21F109.5
H21A—C21A—H21C109.5H21D—C21B—H21F109.5
H21B—C21A—H21C109.5H21E—C21B—H21F109.5
C7A—C22A—H22A109.5C7B—C22B—H22D109.5
C7A—C22A—H22B109.5C7B—C22B—H22E109.5
H22A—C22A—H22B109.5H22D—C22B—H22E109.5
C7A—C22A—H22C109.5C7B—C22B—H22F109.5
H22A—C22A—H22C109.5H22D—C22B—H22F109.5
H22B—C22A—H22C109.5H22E—C22B—H22F109.5
C13A—C23A—H23A109.5C13B—C23B—H23D109.5
C13A—C23A—H23B109.5C13B—C23B—H23E109.5
H23A—C23A—H23B109.5H23D—C23B—H23E109.5
C13A—C23A—H23C109.5C13B—C23B—H23F109.5
H23A—C23A—H23C109.5H23D—C23B—H23F109.5
H23B—C23A—H23C109.5H23E—C23B—H23F109.5
C17A—C24A—H24A109.5C17B—C24B—H24D109.5
C17A—C24A—H24B109.5C17B—C24B—H24E109.5
H24A—C24A—H24B109.5H24D—C24B—H24E109.5
C17A—C24A—H24C109.5C17B—C24B—H24F109.5
H24A—C24A—H24C109.5H24D—C24B—H24F109.5
H24B—C24A—H24C109.5H24E—C24B—H24F109.5
C2A—C25A—C26A113.30 (16)C2B—C25B—C26B111.89 (16)
C2A—C25A—H25A108.9C2B—C25B—H25C109.2
C26A—C25A—H25A108.9C26B—C25B—H25C109.2
C2A—C25A—H25B108.9C2B—C25B—H25D109.2
C26A—C25A—H25B108.9C26B—C25B—H25D109.2
H25A—C25A—H25B107.7H25C—C25B—H25D107.9
C27A—C26A—C25A112.20 (17)C27B—C26B—C25B114.45 (17)
C27A—C26A—H26A109.2C27B—C26B—H26C108.6
C25A—C26A—H26A109.2C25B—C26B—H26C108.6
C27A—C26A—H26B109.2C27B—C26B—H26D108.6
C25A—C26A—H26B109.2C25B—C26B—H26D108.6
H26A—C26A—H26B107.9H26C—C26B—H26D107.6
C28A—C27A—C26A114.06 (18)C28B—C27B—C26B111.57 (17)
C28A—C27A—H27A108.7C28B—C27B—H27C109.3
C26A—C27A—H27A108.7C26B—C27B—H27C109.3
C28A—C27A—H27B108.7C28B—C27B—H27D109.3
C26A—C27A—H27B108.7C26B—C27B—H27D109.3
H27A—C27A—H27B107.6H27C—C27B—H27D108.0
C27A—C28A—C29A113.8 (2)C27B—C28B—C29B115.49 (19)
C27A—C28A—H28A108.8C27B—C28B—H28C108.4
C29A—C28A—H28A108.8C29B—C28B—H28C108.4
C27A—C28A—H28B108.8C27B—C28B—H28D108.4
C29A—C28A—H28B108.8C29B—C28B—H28D108.4
H28A—C28A—H28B107.7H28C—C28B—H28D107.5
C30A—C29A—C28A113.4 (2)C30B—C29B—C28B113.11 (19)
C30A—C29A—H29A108.9C30B—C29B—H29C109.0
C28A—C29A—H29A108.9C28B—C29B—H29C109.0
C30A—C29A—H29B108.9C30B—C29B—H29D109.0
C28A—C29A—H29B108.9C28B—C29B—H29D109.0
H29A—C29A—H29B107.7H29C—C29B—H29D107.8
C29A—C30A—H30A109.5C29B—C30B—H30D109.5
C29A—C30A—H30B109.5C29B—C30B—H30E109.5
H30A—C30A—H30B109.5H30D—C30B—H30E109.5
C29A—C30A—H30C109.5C29B—C30B—H30F109.5
H30A—C30A—H30C109.5H30D—C30B—H30F109.5
H30B—C30A—H30C109.5H30E—C30B—H30F109.5
C8A—C31A—C32A112.38 (16)C8B—C31B—C32B113.04 (16)
C8A—C31A—H31A109.1C8B—C31B—H31C109.0
C32A—C31A—H31A109.1C32B—C31B—H31C109.0
C8A—C31A—H31B109.1C8B—C31B—H31D109.0
C32A—C31A—H31B109.1C32B—C31B—H31D109.0
H31A—C31A—H31B107.9H31C—C31B—H31D107.8
C33A—C32A—C31A113.99 (17)C33B—C32B—C31B113.50 (17)
C33A—C32A—H32A108.8C33B—C32B—H32C108.9
C31A—C32A—H32A108.8C31B—C32B—H32C108.9
C33A—C32A—H32B108.8C33B—C32B—H32D108.9
C31A—C32A—H32B108.8C31B—C32B—H32D108.9
H32A—C32A—H32B107.6H32C—C32B—H32D107.7
C34A—C33A—C32A114.19 (17)C34B—C33B—C32B113.43 (17)
C34A—C33A—H33A108.7C34B—C33B—H33C108.9
C32A—C33A—H33A108.7C32B—C33B—H33C108.9
C34A—C33A—H33B108.7C34B—C33B—H33D108.9
C32A—C33A—H33B108.7C32B—C33B—H33D108.9
H33A—C33A—H33B107.6H33C—C33B—H33D107.7
C33A—C34A—C35A113.61 (18)C35B—C34B—C33B114.13 (18)
C33A—C34A—H34A108.8C35B—C34B—H34C108.7
C35A—C34A—H34A108.8C33B—C34B—H34C108.7
C33A—C34A—H34B108.8C35B—C34B—H34D108.7
C35A—C34A—H34B108.8C33B—C34B—H34D108.7
H34A—C34A—H34B107.7H34C—C34B—H34D107.6
C36A—C35A—C34A112.6 (2)C34B—C35B—C36B111.69 (19)
C36A—C35A—H35A109.1C34B—C35B—H35C109.3
C34A—C35A—H35A109.1C36B—C35B—H35C109.3
C36A—C35A—H35B109.1C34B—C35B—H35D109.3
C34A—C35A—H35B109.1C36B—C35B—H35D109.3
H35A—C35A—H35B107.8H35C—C35B—H35D107.9
C35A—C36A—H36A109.5C35B—C36B—H36D109.5
C35A—C36A—H36B109.5C35B—C36B—H36E109.5
H36A—C36A—H36B109.5H36D—C36B—H36E109.5
C35A—C36A—H36C109.5C35B—C36B—H36F109.5
H36A—C36A—H36C109.5H36D—C36B—H36F109.5
H36B—C36A—H36C109.5H36E—C36B—H36F109.5
C12A—C37A—C38A115.33 (16)C12B—C37B—C38B114.03 (16)
C12A—C37A—H37A108.4C12B—C37B—H37C108.7
C38A—C37A—H37A108.4C38B—C37B—H37C108.7
C12A—C37A—H37B108.4C12B—C37B—H37D108.7
C38A—C37A—H37B108.4C38B—C37B—H37D108.7
H37A—C37A—H37B107.5H37C—C37B—H37D107.6
C39A—C38A—C37A110.88 (16)C39B—C38B—C37B112.12 (16)
C39A—C38A—H38A109.5C39B—C38B—H38C109.2
C37A—C38A—H38A109.5C37B—C38B—H38C109.2
C39A—C38A—H38B109.5C39B—C38B—H38D109.2
C37A—C38A—H38B109.5C37B—C38B—H38D109.2
H38A—C38A—H38B108.1H38C—C38B—H38D107.9
C40A—C39A—C38A114.39 (17)C40B—C39B—C38B112.71 (18)
C40A—C39A—H39A108.7C40B—C39B—H39C109.1
C38A—C39A—H39A108.7C38B—C39B—H39C109.1
C40A—C39A—H39B108.7C40B—C39B—H39D109.1
C38A—C39A—H39B108.7C38B—C39B—H39D109.1
H39A—C39A—H39B107.6H39C—C39B—H39D107.8
C39A—C40A—C41A112.45 (19)C39B—C40B—C41B115.0 (2)
C39A—C40A—H40A109.1C39B—C40B—H40C108.5
C41A—C40A—H40A109.1C41B—C40B—H40C108.5
C39A—C40A—H40B109.1C39B—C40B—H40D108.5
C41A—C40A—H40B109.1C41B—C40B—H40D108.5
H40A—C40A—H40B107.8H40C—C40B—H40D107.5
C42A—C41A—C40A113.4 (2)C42B—C41B—C40B114.2 (2)
C42A—C41A—H41A108.9C42B—C41B—H41C108.7
C40A—C41A—H41A108.9C40B—C41B—H41C108.7
C42A—C41A—H41B108.9C42B—C41B—H41D108.7
C40A—C41A—H41B108.9C40B—C41B—H41D108.7
H41A—C41A—H41B107.7H41C—C41B—H41D107.6
C41A—C42A—H42A109.5C41B—C42B—H42D109.5
C41A—C42A—H42B109.5C41B—C42B—H42E109.5
H42A—C42A—H42B109.5H42D—C42B—H42E109.5
C41A—C42A—H42C109.5C41B—C42B—H42F109.5
H42A—C42A—H42C109.5H42D—C42B—H42F109.5
H42B—C42A—H42C109.5H42E—C42B—H42F109.5
C18A—C43A—C44A111.59 (17)C18B—C43B—C44B112.31 (16)
C18A—C43A—H43A109.3C18B—C43B—H43C109.1
C44A—C43A—H43A109.3C44B—C43B—H43C109.1
C18A—C43A—H43B109.3C18B—C43B—H43D109.1
C44A—C43A—H43B109.3C44B—C43B—H43D109.1
H43A—C43A—H43B108.0H43C—C43B—H43D107.9
C45A—C44A—C43A114.94 (19)C45B—C44B—C43B114.08 (17)
C45A—C44A—H44A108.5C45B—C44B—H44C108.7
C43A—C44A—H44A108.5C43B—C44B—H44C108.7
C45A—C44A—H44B108.5C45B—C44B—H44D108.7
C43A—C44A—H44B108.5C43B—C44B—H44D108.7
H44A—C44A—H44B107.5H44C—C44B—H44D107.6
C46A—C45A—C44A114.88 (19)C46B—C45B—C44B112.92 (19)
C46A—C45A—H45A108.5C46B—C45B—H45C109.0
C44A—C45A—H45A108.5C44B—C45B—H45C109.0
C46A—C45A—H45B108.5C46B—C45B—H45D109.0
C44A—C45A—H45B108.5C44B—C45B—H45D109.0
H45A—C45A—H45B107.5H45C—C45B—H45D107.8
C45A—C46A—C47A112.66 (19)C45B—C46B—C47B114.5 (2)
C45A—C46A—H46A109.1C45B—C46B—H46C108.6
C47A—C46A—H46A109.1C47B—C46B—H46C108.6
C45A—C46A—H46B109.1C45B—C46B—H46D108.6
C47A—C46A—H46B109.1C47B—C46B—H46D108.6
H46A—C46A—H46B107.8H46C—C46B—H46D107.6
C48A—C47A—C46A112.6 (2)C46B—C47B—C48B112.5 (2)
C48A—C47A—H47A109.1C46B—C47B—H47C109.1
C46A—C47A—H47A109.1C48B—C47B—H47C109.1
C48A—C47A—H47B109.1C46B—C47B—H47D109.1
C46A—C47A—H47B109.1C48B—C47B—H47D109.1
H47A—C47A—H47B107.8H47C—C47B—H47D107.8
C47A—C48A—H48A109.5C47B—C48B—H48D109.5
C47A—C48A—H48B109.5C47B—C48B—H48E109.5
H48A—C48A—H48B109.5H48D—C48B—H48E109.5
C47A—C48A—H48C109.5C47B—C48B—H48F109.5
H48A—C48A—H48C109.5H48D—C48B—H48F109.5
H48B—C48A—H48C109.5H48E—C48B—H48F109.5
C54A—C49A—C50A118.95 (18)C50B—C49B—C54B118.89 (19)
C54A—C49A—C5A120.91 (17)C50B—C49B—C5B120.33 (17)
C50A—C49A—C5A120.13 (17)C54B—C49B—C5B120.78 (17)
C51A—C50A—C49A120.46 (19)C51B—C50B—C49B121.30 (19)
C51A—C50A—H50A119.8C51B—C50B—H50B119.3
C49A—C50A—H50A119.8C49B—C50B—H50B119.3
C50A—C51A—C52A120.0 (2)C50B—C51B—C52B119.64 (19)
C50A—C51A—H51A120.0C50B—C51B—H51B120.2
C52A—C51A—H51A120.0C52B—C51B—H51B120.2
C53A—C52A—C51A120.1 (2)C51B—C52B—C53B119.6 (2)
C53A—C52A—H52A120.0C51B—C52B—H52B120.2
C51A—C52A—H52A120.0C53B—C52B—H52B120.2
C52A—C53A—C54A120.3 (2)C54B—C53B—C52B120.3 (2)
C52A—C53A—H53A119.9C54B—C53B—H53B119.9
C54A—C53A—H53A119.9C52B—C53B—H53B119.9
C53A—C54A—C49A120.2 (2)C53B—C54B—C49B120.2 (2)
C53A—C54A—H54A119.9C53B—C54B—H54B119.9
C49A—C54A—H54A119.9C49B—C54B—H54B119.9
C60A—C55A—C56A118.67 (18)C60B—C55B—C56B118.87 (19)
C60A—C55A—C15A121.37 (17)C60B—C55B—C15B120.55 (17)
C56A—C55A—C15A119.92 (17)C56B—C55B—C15B120.49 (17)
C57A—C56A—C55A120.38 (19)C57B—C56B—C55B120.2 (2)
C57A—C56A—H56A119.8C57B—C56B—H56B119.9
C55A—C56A—H56A119.8C55B—C56B—H56B119.9
C58A—C57A—C56A120.10 (19)C58B—C57B—C56B120.1 (2)
C58A—C57A—H57A119.9C58B—C57B—H57B119.9
C56A—C57A—H57A119.9C56B—C57B—H57B119.9
C59A—C58A—C57A119.6 (2)C57B—C58B—C59B120.0 (2)
C59A—C58A—H58A120.2C57B—C58B—H58B120.0
C57A—C58A—H58A120.2C59B—C58B—H58B120.0
C58A—C59A—C60A120.8 (2)C60B—C59B—C58B119.9 (2)
C58A—C59A—H59A119.6C60B—C59B—H59B120.1
C60A—C59A—H59A119.6C58B—C59B—H59B120.1
C59A—C60A—C55A120.52 (19)C59B—C60B—C55B120.9 (2)
C59A—C60A—H60A119.7C59B—C60B—H60B119.6
C55A—C60A—H60A119.7C55B—C60B—H60B119.6
N4A—Ni1A—N1A—C1A20.99 (15)N2B—Ni1B—N1B—C1B162.01 (15)
N2A—Ni1A—N1A—C1A161.10 (15)N4B—Ni1B—N1B—C1B20.68 (15)
N4A—Ni1A—N1A—C4A161.11 (16)N2B—Ni1B—N1B—C4B15.44 (16)
N2A—Ni1A—N1A—C4A16.79 (16)N4B—Ni1B—N1B—C4B161.87 (16)
N3A—Ni1A—N2A—C9A16.19 (15)N3B—Ni1B—N2B—C9B16.36 (15)
N1A—Ni1A—N2A—C9A162.19 (15)N1B—Ni1B—N2B—C9B161.70 (15)
N3A—Ni1A—N2A—C6A157.68 (16)N3B—Ni1B—N2B—C6B157.43 (16)
N1A—Ni1A—N2A—C6A23.94 (16)N1B—Ni1B—N2B—C6B24.52 (16)
N4A—Ni1A—N3A—C11A159.40 (15)N2B—Ni1B—N3B—C11B23.36 (15)
N2A—Ni1A—N3A—C11A22.69 (15)N4B—Ni1B—N3B—C11B159.34 (15)
N4A—Ni1A—N3A—C14A15.63 (16)N2B—Ni1B—N3B—C14B161.94 (16)
N2A—Ni1A—N3A—C14A162.28 (16)N4B—Ni1B—N3B—C14B15.36 (16)
N3A—Ni1A—N4A—C19A163.95 (15)N3B—Ni1B—N4B—C19B165.63 (16)
N1A—Ni1A—N4A—C19A14.43 (15)N1B—Ni1B—N4B—C19B12.44 (16)
N3A—Ni1A—N4A—C16A23.93 (16)N3B—Ni1B—N4B—C16B23.57 (16)
N1A—Ni1A—N4A—C16A157.68 (16)N1B—Ni1B—N4B—C16B158.36 (16)
C4A—N1A—C1A—C20A167.41 (18)C4B—N1B—C1B—C20B166.76 (18)
Ni1A—N1A—C1A—C20A14.3 (3)Ni1B—N1B—C1B—C20B15.3 (3)
C4A—N1A—C1A—C2A1.9 (2)C4B—N1B—C1B—C2B2.5 (2)
Ni1A—N1A—C1A—C2A176.40 (12)Ni1B—N1B—C1B—C2B175.50 (12)
C20A—C1A—C2A—C3A166.11 (18)N1B—C1B—C2B—C3B3.6 (2)
N1A—C1A—C2A—C3A3.4 (2)C20B—C1B—C2B—C3B165.77 (18)
C20A—C1A—C2A—C25A9.3 (3)N1B—C1B—C2B—C25B176.79 (17)
N1A—C1A—C2A—C25A178.79 (17)C20B—C1B—C2B—C25B7.4 (3)
C1A—C2A—C3A—C4A3.4 (2)C1B—C2B—C3B—C4B3.1 (2)
C25A—C2A—C3A—C4A178.49 (18)C25B—C2B—C3B—C4B175.96 (18)
C1A—C2A—C3A—C21A177.63 (18)C1B—C2B—C3B—C21B177.21 (18)
C25A—C2A—C3A—C21A2.5 (3)C25B—C2B—C3B—C21B4.3 (3)
C1A—N1A—C4A—C5A174.86 (17)C1B—N1B—C4B—C5B176.88 (17)
Ni1A—N1A—C4A—C5A3.3 (3)Ni1B—N1B—C4B—C5B1.0 (3)
C1A—N1A—C4A—C3A0.2 (2)C1B—N1B—C4B—C3B0.50 (19)
Ni1A—N1A—C4A—C3A178.43 (12)Ni1B—N1B—C4B—C3B177.33 (12)
C2A—C3A—C4A—N1A2.3 (2)C2B—C3B—C4B—N1B1.7 (2)
C21A—C3A—C4A—N1A178.74 (19)C21B—C3B—C4B—N1B178.61 (19)
C2A—C3A—C4A—C5A172.60 (18)C2B—C3B—C4B—C5B174.56 (18)
C21A—C3A—C4A—C5A6.3 (3)C21B—C3B—C4B—C5B5.2 (3)
N1A—C4A—C5A—C6A11.5 (3)N1B—C4B—C5B—C6B12.7 (3)
C3A—C4A—C5A—C6A162.80 (18)C3B—C4B—C5B—C6B163.04 (18)
N1A—C4A—C5A—C49A173.56 (16)N1B—C4B—C5B—C49B173.34 (16)
C3A—C4A—C5A—C49A12.2 (3)C3B—C4B—C5B—C49B10.9 (3)
C9A—N2A—C6A—C5A167.14 (17)C9B—N2B—C6B—C5B165.55 (17)
Ni1A—N2A—C6A—C5A18.0 (3)Ni1B—N2B—C6B—C5B19.7 (3)
C9A—N2A—C6A—C7A4.35 (19)C9B—N2B—C6B—C7B5.36 (19)
Ni1A—N2A—C6A—C7A170.49 (13)Ni1B—N2B—C6B—C7B169.43 (12)
C4A—C5A—C6A—N2A4.2 (3)C4B—C5B—C6B—N2B3.5 (3)
C49A—C5A—C6A—N2A179.16 (16)C49B—C5B—C6B—N2B177.54 (16)
C4A—C5A—C6A—C7A165.90 (18)C4B—C5B—C6B—C7B165.80 (18)
C49A—C5A—C6A—C7A9.1 (3)C49B—C5B—C6B—C7B8.2 (3)
N2A—C6A—C7A—C8A5.7 (2)N2B—C6B—C7B—C8B6.8 (2)
C5A—C6A—C7A—C8A165.51 (19)C5B—C6B—C7B—C8B163.64 (19)
N2A—C6A—C7A—C22A172.99 (19)N2B—C6B—C7B—C22B171.57 (19)
C5A—C6A—C7A—C22A15.8 (3)C5B—C6B—C7B—C22B18.0 (3)
C6A—C7A—C8A—C9A4.5 (2)C6B—C7B—C8B—C9B5.2 (2)
C22A—C7A—C8A—C9A174.30 (18)C22B—C7B—C8B—C9B173.28 (18)
C6A—C7A—C8A—C31A178.05 (18)C6B—C7B—C8B—C31B179.43 (18)
C22A—C7A—C8A—C31A0.7 (3)C22B—C7B—C8B—C31B2.1 (3)
C6A—N2A—C9A—C10A173.88 (18)C6B—N2B—C9B—C10B174.23 (18)
Ni1A—N2A—C9A—C10A1.2 (3)Ni1B—N2B—C9B—C10B0.8 (3)
C6A—N2A—C9A—C8A1.5 (2)C6B—N2B—C9B—C8B2.1 (2)
Ni1A—N2A—C9A—C8A173.53 (12)Ni1B—N2B—C9B—C8B172.90 (12)
C7A—C8A—C9A—N2A2.0 (2)C7B—C8B—C9B—N2B2.2 (2)
C31A—C8A—C9A—N2A176.05 (16)C31B—C8B—C9B—N2B177.76 (17)
C7A—C8A—C9A—C10A170.39 (18)C7B—C8B—C9B—C10B170.03 (18)
C31A—C8A—C9A—C10A3.6 (3)C31B—C8B—C9B—C10B5.6 (3)
N2A—C9A—C10A—C11A14.8 (3)N2B—C9B—C10B—C11B15.4 (3)
C8A—C9A—C10A—C11A156.63 (19)C8B—C9B—C10B—C11B155.83 (18)
C9A—C10A—C11A—N3A7.3 (3)C14B—N3B—C11B—C10B168.22 (17)
C9A—C10A—C11A—C12A161.35 (18)Ni1B—N3B—C11B—C10B16.0 (3)
C14A—N3A—C11A—C10A168.67 (18)C14B—N3B—C11B—C12B1.4 (2)
Ni1A—N3A—C11A—C10A15.3 (3)Ni1B—N3B—C11B—C12B174.40 (12)
C14A—N3A—C11A—C12A1.2 (2)C9B—C10B—C11B—N3B7.3 (3)
Ni1A—N3A—C11A—C12A174.87 (12)C9B—C10B—C11B—C12B161.08 (18)
C10A—C11A—C12A—C13A167.05 (18)N3B—C11B—C12B—C13B3.1 (2)
N3A—C11A—C12A—C13A3.0 (2)C10B—C11B—C12B—C13B166.69 (18)
C10A—C11A—C12A—C37A12.3 (3)N3B—C11B—C12B—C37B179.67 (16)
N3A—C11A—C12A—C37A177.71 (16)C10B—C11B—C12B—C37B9.9 (3)
C11A—C12A—C13A—C14A3.4 (2)C11B—C12B—C13B—C14B3.4 (2)
C37A—C12A—C13A—C14A177.36 (18)C37B—C12B—C13B—C14B179.75 (18)
C11A—C12A—C13A—C23A176.60 (18)C11B—C12B—C13B—C23B176.60 (18)
C37A—C12A—C13A—C23A2.7 (3)C37B—C12B—C13B—C23B0.2 (3)
C11A—N3A—C14A—C15A173.26 (17)C11B—N3B—C14B—C15B173.21 (17)
Ni1A—N3A—C14A—C15A2.5 (3)Ni1B—N3B—C14B—C15B2.3 (3)
C11A—N3A—C14A—C13A0.97 (19)C11B—N3B—C14B—C13B0.77 (19)
Ni1A—N3A—C14A—C13A176.73 (12)Ni1B—N3B—C14B—C13B176.25 (12)
C12A—C13A—C14A—N3A2.8 (2)C12B—C13B—C14B—N3B2.7 (2)
C23A—C13A—C14A—N3A177.16 (19)C23B—C13B—C14B—N3B177.27 (19)
C12A—C13A—C14A—C15A171.20 (18)C12B—C13B—C14B—C15B171.06 (18)
C23A—C13A—C14A—C15A8.8 (3)C23B—C13B—C14B—C15B9.0 (3)
N3A—C14A—C15A—C16A10.3 (3)N3B—C14B—C15B—C16B10.5 (3)
C13A—C14A—C15A—C16A162.97 (18)C13B—C14B—C15B—C16B162.41 (18)
N3A—C14A—C15A—C55A178.40 (16)N3B—C14B—C15B—C55B177.57 (16)
C13A—C14A—C15A—C55A8.4 (3)C13B—C14B—C15B—C55B9.5 (3)
C19A—N4A—C16A—C15A166.72 (17)C19B—N4B—C16B—C15B168.40 (17)
Ni1A—N4A—C16A—C15A19.9 (3)Ni1B—N4B—C16B—C15B19.3 (3)
C19A—N4A—C16A—C17A5.7 (2)C19B—N4B—C16B—C17B5.4 (2)
Ni1A—N4A—C16A—C17A167.72 (12)Ni1B—N4B—C16B—C17B166.91 (13)
C14A—C15A—C16A—N4A1.7 (3)C14B—C15B—C16B—N4B2.1 (3)
C55A—C15A—C16A—N4A172.99 (17)C55B—C15B—C16B—N4B173.91 (17)
C14A—C15A—C16A—C17A169.48 (18)C14B—C15B—C16B—C17B170.61 (18)
C55A—C15A—C16A—C17A1.8 (3)C55B—C15B—C16B—C17B1.2 (3)
N4A—C16A—C17A—C18A7.4 (2)N4B—C16B—C17B—C18B6.6 (2)
C15A—C16A—C17A—C18A164.69 (19)C15B—C16B—C17B—C18B166.94 (19)
N4A—C16A—C17A—C24A167.66 (19)N4B—C16B—C17B—C24B169.8 (2)
C15A—C16A—C17A—C24A20.2 (3)C15B—C16B—C17B—C24B16.7 (3)
C16A—C17A—C18A—C19A5.8 (2)C16B—C17B—C18B—C19B4.8 (2)
C24A—C17A—C18A—C19A169.54 (19)C24B—C17B—C18B—C19B171.81 (19)
C16A—C17A—C18A—C43A177.34 (19)C16B—C17B—C18B—C43B175.66 (19)
C24A—C17A—C18A—C43A2.0 (3)C24B—C17B—C18B—C43B1.0 (3)
C16A—N4A—C19A—C20A173.70 (18)C16B—N4B—C19B—C20B175.03 (18)
Ni1A—N4A—C19A—C20A0.1 (3)Ni1B—N4B—C19B—C20B2.5 (3)
C16A—N4A—C19A—C18A2.0 (2)C16B—N4B—C19B—C18B2.4 (2)
Ni1A—N4A—C19A—C18A171.59 (12)Ni1B—N4B—C19B—C18B170.16 (13)
C17A—C18A—C19A—C20A169.15 (18)C17B—C18B—C19B—N4B1.7 (2)
C43A—C18A—C19A—C20A2.8 (3)C43B—C18B—C19B—N4B173.11 (17)
C17A—C18A—C19A—N4A2.6 (2)C17B—C18B—C19B—C20B171.03 (19)
C43A—C18A—C19A—N4A174.52 (17)C43B—C18B—C19B—C20B0.4 (3)
N4A—C19A—C20A—C1A14.7 (3)N4B—C19B—C20B—C1B15.4 (3)
C18A—C19A—C20A—C1A155.92 (19)C18B—C19B—C20B—C1B156.35 (19)
N1A—C1A—C20A—C19A7.2 (3)N1B—C1B—C20B—C19B6.0 (3)
C2A—C1A—C20A—C19A160.85 (18)C2B—C1B—C20B—C19B161.90 (19)
C3A—C2A—C25A—C26A83.4 (2)C3B—C2B—C25B—C26B83.3 (3)
C1A—C2A—C25A—C26A91.0 (2)C1B—C2B—C25B—C26B88.4 (2)
C2A—C25A—C26A—C27A177.81 (18)C2B—C25B—C26B—C27B175.97 (18)
C25A—C26A—C27A—C28A174.85 (19)C25B—C26B—C27B—C28B173.84 (19)
C26A—C27A—C28A—C29A177.4 (2)C26B—C27B—C28B—C29B174.2 (2)
C27A—C28A—C29A—C30A61.7 (3)C27B—C28B—C29B—C30B68.6 (3)
C7A—C8A—C31A—C32A93.6 (2)C7B—C8B—C31B—C32B95.3 (2)
C9A—C8A—C31A—C32A79.0 (2)C9B—C8B—C31B—C32B79.3 (2)
C8A—C31A—C32A—C33A177.41 (18)C8B—C31B—C32B—C33B175.55 (18)
C31A—C32A—C33A—C34A59.3 (3)C31B—C32B—C33B—C34B60.4 (3)
C32A—C33A—C34A—C35A169.61 (19)C32B—C33B—C34B—C35B170.8 (2)
C33A—C34A—C35A—C36A178.5 (2)C33B—C34B—C35B—C36B176.4 (2)
C13A—C12A—C37A—C38A89.8 (2)C13B—C12B—C37B—C38B85.5 (2)
C11A—C12A—C37A—C38A89.3 (2)C11B—C12B—C37B—C38B90.3 (2)
C12A—C37A—C38A—C39A176.36 (17)C12B—C37B—C38B—C39B175.02 (17)
C37A—C38A—C39A—C40A178.88 (18)C37B—C38B—C39B—C40B178.77 (18)
C38A—C39A—C40A—C41A170.5 (2)C38B—C39B—C40B—C41B176.5 (2)
C39A—C40A—C41A—C42A74.8 (3)C39B—C40B—C41B—C42B64.1 (3)
C17A—C18A—C43A—C44A90.7 (3)C17B—C18B—C43B—C44B87.9 (3)
C19A—C18A—C43A—C44A79.5 (2)C19B—C18B—C43B—C44B81.5 (2)
C18A—C43A—C44A—C45A177.25 (19)C18B—C43B—C44B—C45B168.45 (18)
C43A—C44A—C45A—C46A61.1 (3)C43B—C44B—C45B—C46B176.71 (19)
C44A—C45A—C46A—C47A164.7 (2)C44B—C45B—C46B—C47B176.0 (2)
C45A—C46A—C47A—C48A172.6 (2)C45B—C46B—C47B—C48B177.2 (2)
C6A—C5A—C49A—C54A96.8 (2)C6B—C5B—C49B—C50B83.7 (2)
C4A—C5A—C49A—C54A88.1 (2)C4B—C5B—C49B—C50B90.5 (2)
C6A—C5A—C49A—C50A84.2 (2)C6B—C5B—C49B—C54B96.8 (2)
C4A—C5A—C49A—C50A90.9 (2)C4B—C5B—C49B—C54B89.0 (2)
C54A—C49A—C50A—C51A0.8 (3)C54B—C49B—C50B—C51B1.0 (3)
C5A—C49A—C50A—C51A179.94 (17)C5B—C49B—C50B—C51B179.47 (18)
C49A—C50A—C51A—C52A0.0 (3)C49B—C50B—C51B—C52B0.2 (3)
C50A—C51A—C52A—C53A0.5 (3)C50B—C51B—C52B—C53B1.0 (3)
C51A—C52A—C53A—C54A0.3 (3)C51B—C52B—C53B—C54B0.7 (3)
C52A—C53A—C54A—C49A0.6 (3)C52B—C53B—C54B—C49B0.5 (3)
C50A—C49A—C54A—C53A1.1 (3)C50B—C49B—C54B—C53B1.3 (3)
C5A—C49A—C54A—C53A179.81 (18)C5B—C49B—C54B—C53B179.15 (19)
C14A—C15A—C55A—C60A82.5 (2)C16B—C15B—C55B—C60B76.1 (2)
C16A—C15A—C55A—C60A105.9 (2)C14B—C15B—C55B—C60B96.0 (2)
C14A—C15A—C55A—C56A95.0 (2)C16B—C15B—C55B—C56B107.4 (2)
C16A—C15A—C55A—C56A76.6 (2)C14B—C15B—C55B—C56B80.5 (2)
C60A—C55A—C56A—C57A0.7 (3)C60B—C55B—C56B—C57B1.0 (3)
C15A—C55A—C56A—C57A176.92 (17)C15B—C55B—C56B—C57B175.69 (19)
C55A—C56A—C57A—C58A0.1 (3)C55B—C56B—C57B—C58B0.3 (3)
C56A—C57A—C58A—C59A0.3 (3)C56B—C57B—C58B—C59B0.5 (3)
C57A—C58A—C59A—C60A0.2 (3)C57B—C58B—C59B—C60B0.6 (3)
C58A—C59A—C60A—C55A0.3 (3)C58B—C59B—C60B—C55B0.1 (3)
C56A—C55A—C60A—C59A0.8 (3)C56B—C55B—C60B—C59B0.8 (3)
C15A—C55A—C60A—C59A176.80 (19)C15B—C55B—C60B—C59B175.80 (18)

Experimental details

Crystal data
Chemical formula[Ni(C60H76N4)]
Mr911.96
Crystal system, space groupMonoclinic, P21/n
Temperature (K)150
a, b, c (Å)14.964 (1), 18.492 (1), 36.260 (2)
β (°) 92.04 (1)
V3)10027.3 (10)
Z8
Radiation typeSynchrotron, λ = 0.6891 Å
µ (mm1)0.43
Crystal size (mm)0.12 × 0.06 × 0.04
Data collection
DiffractometerBruker SMART CCD
diffractometer
Absorption correctionMulti-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.

Tmin, Tmax0.950, 0.983
No. of measured, independent and
observed [I > 2σ(I)] reflections
69934, 27810, 17657
Rint0.053
(sin θ/λ)max1)0.715
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.052, 0.129, 0.95
No. of reflections27810
No. of parameters1187
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.71, 0.74

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

 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

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