(1,4:8,11:15,18:22,25-Tetraethanotetrabenzo[b,g,l,q]porphyrinato)nickel(II) chloroform disolvate
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806007896/at2007sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806007896/at2007Isup2.hkl |
CCDC reference: 604950
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Ni(C44H36N4)]·2CHCl3 | F(000) = 1888 |
Mr = 918.21 | Dx = 1.497 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 1420 reflections |
a = 14.9772 (19) Å | θ = 2.3–17.8° |
b = 11.5479 (16) Å | µ = 0.91 mm−1 |
c = 23.822 (3) Å | T = 293 K |
β = 98.507 (3)° | Block, colourless |
V = 4074.8 (9) Å3 | 0.30 × 0.24 × 0.22 mm |
Z = 4 |
Bruker SMART APEX CCD area-detector diffractometer | 8015 independent reflections |
Radiation source: sealed tube | 6118 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
φ and ω scans | θmax = 26.0°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −11→18 |
Tmin = 0.72, Tmax = 0.81 | k = −14→14 |
21446 measured reflections | l = −28→29 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full with fixed elements per cycle | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.057 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.136 | H-atom parameters constrained |
S = 1.08 | w = 1/[σ2(Fo2) + (0.07P)2 + 1.55P] where P = (Fo2 + 2Fc2)/3 |
8015 reflections | (Δ/σ)max < 0.001 |
514 parameters | Δρmax = 0.67 e Å−3 |
0 restraints | Δρmin = −0.60 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. 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. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.5186 (2) | 0.0146 (3) | 0.72439 (13) | 0.0290 (7) | |
C2 | 0.4470 (2) | 0.0862 (3) | 0.72889 (13) | 0.0273 (6) | |
H2 | 0.3918 | 0.0689 | 0.7073 | 0.033* | |
C3 | 0.4520 (2) | 0.1833 (3) | 0.76385 (14) | 0.0295 (7) | |
C4 | 0.5123 (2) | 0.3218 (3) | 0.82065 (13) | 0.0304 (7) | |
C5 | 0.5638 (2) | 0.3731 (3) | 0.86633 (13) | 0.0288 (7) | |
H5 | 0.5543 | 0.4512 | 0.8730 | 0.035* | |
C6 | 0.6284 (2) | 0.3156 (3) | 0.90272 (14) | 0.0334 (7) | |
C7 | 0.7097 (2) | 0.1710 (3) | 0.94290 (14) | 0.0328 (7) | |
C8 | 0.7629 (2) | 0.0723 (3) | 0.94782 (13) | 0.0300 (7) | |
H8 | 0.7897 | 0.0495 | 0.9839 | 0.036* | |
C9 | 0.7781 (2) | 0.0064 (3) | 0.90223 (14) | 0.0307 (7) | |
C10 | 0.7764 (2) | −0.0532 (3) | 0.81565 (13) | 0.0299 (7) | |
C11 | 0.7434 (2) | −0.0813 (3) | 0.75997 (13) | 0.0289 (7) | |
H11 | 0.7810 | −0.1215 | 0.7390 | 0.035* | |
C12 | 0.6570 (2) | −0.0526 (3) | 0.73367 (14) | 0.0303 (7) | |
C13 | 0.6086 (2) | −0.1068 (3) | 0.68630 (13) | 0.0283 (7) | |
C14 | 0.6260 (2) | −0.1936 (3) | 0.64199 (14) | 0.0316 (7) | |
H14 | 0.6889 | −0.2198 | 0.6470 | 0.038* | |
C15 | 0.5974 (2) | −0.1375 (3) | 0.58516 (14) | 0.0321 (7) | |
H15A | 0.6378 | −0.0738 | 0.5805 | 0.038* | |
H15B | 0.6018 | −0.1934 | 0.5553 | 0.038* | |
C16 | 0.5028 (2) | −0.0932 (3) | 0.57974 (13) | 0.0297 (7) | |
H16A | 0.4675 | −0.1276 | 0.5465 | 0.036* | |
H16B | 0.5031 | −0.0100 | 0.5741 | 0.036* | |
C17 | 0.4581 (2) | −0.1198 (3) | 0.63123 (13) | 0.0305 (7) | |
H17 | 0.3961 | −0.0911 | 0.6286 | 0.037* | |
C18 | 0.5215 (2) | −0.0711 (3) | 0.68053 (13) | 0.0284 (7) | |
C19 | 0.5599 (2) | −0.2930 (3) | 0.64418 (14) | 0.0330 (7) | |
H19A | 0.5760 | −0.3707 | 0.6479 | 0.040* | |
C20 | 0.4670 (2) | −0.2492 (3) | 0.63961 (14) | 0.0342 (7) | |
H20A | 0.4177 | −0.2972 | 0.6417 | 0.041* | |
C21 | 0.3888 (2) | 0.2764 (3) | 0.75948 (13) | 0.0308 (7) | |
C22 | 0.2934 (2) | 0.2981 (3) | 0.73378 (14) | 0.0310 (7) | |
H22 | 0.2667 | 0.2336 | 0.7103 | 0.037* | |
C23 | 0.2927 (2) | 0.4126 (3) | 0.70113 (14) | 0.0321 (7) | |
H23A | 0.3230 | 0.4019 | 0.6682 | 0.039* | |
H23B | 0.2308 | 0.4350 | 0.6878 | 0.039* | |
C24 | 0.3382 (2) | 0.5062 (3) | 0.73712 (14) | 0.0348 (7) | |
H24A | 0.2969 | 0.5708 | 0.7375 | 0.042* | |
H24B | 0.3900 | 0.5331 | 0.7207 | 0.042* | |
C25 | 0.3689 (2) | 0.4671 (3) | 0.79692 (13) | 0.0303 (7) | |
H25 | 0.3993 | 0.5279 | 0.8213 | 0.036* | |
C26 | 0.4265 (2) | 0.3619 (3) | 0.79274 (13) | 0.0302 (7) | |
C27 | 0.2439 (2) | 0.3247 (3) | 0.78339 (13) | 0.0321 (7) | |
H27A | 0.1931 | 0.2843 | 0.7906 | 0.039* | |
C28 | 0.2835 (2) | 0.4188 (3) | 0.81821 (14) | 0.0336 (7) | |
H28A | 0.2605 | 0.4471 | 0.8497 | 0.040* | |
C29 | 0.6640 (2) | 0.3519 (3) | 0.95946 (14) | 0.0320 (7) | |
C30 | 0.6565 (2) | 0.4527 (3) | 0.99756 (15) | 0.0349 (8) | |
H30 | 0.6230 | 0.5171 | 0.9775 | 0.042* | |
C31 | 0.7510 (2) | 0.4866 (3) | 1.02200 (14) | 0.0350 (8) | |
H31A | 0.7490 | 0.5492 | 1.0489 | 0.042* | |
H31B | 0.7823 | 0.5146 | 0.9918 | 0.042* | |
C32 | 0.8024 (2) | 0.3863 (3) | 1.05133 (14) | 0.0312 (7) | |
H32A | 0.8196 | 0.4042 | 1.0912 | 0.037* | |
H32B | 0.8572 | 0.3736 | 1.0349 | 0.037* | |
C33 | 0.7459 (2) | 0.2779 (3) | 1.04535 (14) | 0.0320 (7) | |
H33 | 0.7790 | 0.2101 | 1.0622 | 0.038* | |
C34 | 0.7106 (2) | 0.2611 (3) | 0.98478 (14) | 0.0320 (7) | |
C35 | 0.6107 (2) | 0.4076 (3) | 1.04729 (14) | 0.0360 (8) | |
H35A | 0.5595 | 0.4397 | 1.0590 | 0.043* | |
C36 | 0.6606 (2) | 0.3053 (3) | 1.07365 (14) | 0.0315 (7) | |
H36A | 0.6432 | 0.2627 | 1.1034 | 0.038* | |
C37 | 0.8483 (2) | −0.0781 (3) | 0.90475 (13) | 0.0296 (7) | |
C38 | 0.9171 (2) | −0.1371 (3) | 0.94719 (14) | 0.0338 (7) | |
H38 | 0.9149 | −0.1137 | 0.9865 | 0.041* | |
C39 | 1.0062 (2) | −0.1167 (3) | 0.92828 (14) | 0.0356 (8) | |
H39A | 1.0212 | −0.0351 | 0.9326 | 0.043* | |
H39B | 1.0521 | −0.1600 | 0.9526 | 0.043* | |
C40 | 1.0079 (2) | −0.1512 (3) | 0.86847 (13) | 0.0333 (7) | |
H40A | 1.0543 | −0.2093 | 0.8672 | 0.040* | |
H40B | 1.0232 | −0.0844 | 0.8471 | 0.040* | |
C41 | 0.9189 (2) | −0.1987 (3) | 0.84145 (14) | 0.0316 (7) | |
H41 | 0.9189 | −0.2191 | 0.8015 | 0.038* | |
C42 | 0.8476 (2) | −0.1100 (3) | 0.84890 (13) | 0.0265 (6) | |
C43 | 0.8980 (2) | −0.2638 (3) | 0.93600 (14) | 0.0314 (7) | |
H43A | 0.8878 | −0.3142 | 0.9648 | 0.038* | |
C44 | 0.8964 (2) | −0.3036 (3) | 0.87736 (14) | 0.0328 (7) | |
H44A | 0.8840 | −0.3785 | 0.8641 | 0.039* | |
C45 | 0.6000 (3) | 0.7539 (3) | 0.83459 (15) | 0.0409 (8) | |
H45 | 0.6286 | 0.8256 | 0.8244 | 0.049* | |
C46 | 0.1245 (3) | 0.6428 (4) | 0.5917 (2) | 0.0573 (11) | |
H46 | 0.1280 | 0.6809 | 0.6288 | 0.069* | |
Cl1 | 0.48278 (7) | 0.76443 (9) | 0.81022 (4) | 0.0512 (2) | |
Cl2 | 0.61719 (7) | 0.74264 (9) | 0.90710 (4) | 0.0504 (3) | |
Cl3 | 0.64674 (7) | 0.64034 (9) | 0.80186 (5) | 0.0526 (3) | |
Cl4 | 0.05849 (7) | 0.72329 (10) | 0.54155 (5) | 0.0562 (3) | |
Cl5 | 0.23245 (7) | 0.63403 (9) | 0.57265 (5) | 0.0537 (3) | |
Cl6 | 0.08131 (8) | 0.50641 (10) | 0.59562 (5) | 0.0610 (3) | |
N1 | 0.60124 (19) | 0.0237 (2) | 0.75805 (11) | 0.0330 (6) | |
N2 | 0.52724 (19) | 0.2115 (3) | 0.80088 (12) | 0.0344 (6) | |
N3 | 0.6590 (2) | 0.2064 (3) | 0.89264 (12) | 0.0369 (7) | |
N4 | 0.73359 (19) | 0.0190 (2) | 0.84809 (12) | 0.0341 (6) | |
Ni1 | 0.63078 (3) | 0.11561 (4) | 0.824730 (19) | 0.03697 (13) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0296 (16) | 0.0309 (17) | 0.0267 (16) | −0.0011 (13) | 0.0043 (13) | −0.0025 (13) |
C2 | 0.0194 (15) | 0.0316 (17) | 0.0296 (16) | 0.0021 (13) | −0.0006 (12) | −0.0016 (13) |
C3 | 0.0216 (15) | 0.0352 (18) | 0.0310 (17) | 0.0004 (13) | 0.0015 (13) | −0.0042 (13) |
C4 | 0.0271 (16) | 0.0372 (18) | 0.0276 (16) | −0.0012 (14) | 0.0057 (13) | −0.0012 (14) |
C5 | 0.0282 (17) | 0.0307 (17) | 0.0284 (16) | −0.0028 (13) | 0.0073 (13) | −0.0026 (13) |
C6 | 0.0254 (16) | 0.043 (2) | 0.0325 (18) | 0.0000 (14) | 0.0081 (13) | −0.0029 (15) |
C7 | 0.0298 (17) | 0.0372 (19) | 0.0320 (17) | 0.0001 (14) | 0.0065 (13) | −0.0063 (14) |
C8 | 0.0317 (17) | 0.0314 (17) | 0.0258 (16) | 0.0033 (13) | 0.0008 (13) | −0.0070 (13) |
C9 | 0.0299 (17) | 0.0296 (17) | 0.0315 (17) | 0.0005 (13) | 0.0012 (13) | −0.0061 (13) |
C10 | 0.0292 (17) | 0.0310 (17) | 0.0296 (16) | −0.0047 (13) | 0.0051 (13) | 0.0000 (13) |
C11 | 0.0300 (17) | 0.0262 (16) | 0.0308 (16) | 0.0020 (13) | 0.0055 (13) | −0.0056 (13) |
C12 | 0.0294 (17) | 0.0277 (17) | 0.0337 (17) | −0.0023 (13) | 0.0040 (13) | −0.0008 (13) |
C13 | 0.0265 (16) | 0.0295 (16) | 0.0296 (16) | 0.0028 (13) | 0.0059 (13) | −0.0071 (13) |
C14 | 0.0254 (16) | 0.0381 (18) | 0.0298 (17) | 0.0010 (14) | −0.0005 (13) | −0.0135 (14) |
C15 | 0.0258 (16) | 0.0368 (18) | 0.0344 (18) | 0.0011 (14) | 0.0071 (13) | −0.0142 (14) |
C16 | 0.0252 (16) | 0.0310 (17) | 0.0345 (17) | 0.0001 (13) | 0.0090 (13) | −0.0169 (14) |
C17 | 0.0263 (16) | 0.0338 (18) | 0.0311 (17) | 0.0009 (13) | 0.0030 (13) | −0.0117 (14) |
C18 | 0.0279 (16) | 0.0260 (16) | 0.0316 (17) | −0.0035 (13) | 0.0058 (13) | −0.0062 (13) |
C19 | 0.0320 (17) | 0.0255 (16) | 0.0400 (19) | 0.0027 (13) | −0.0003 (14) | −0.0132 (14) |
C20 | 0.0226 (16) | 0.0354 (18) | 0.0443 (19) | −0.0035 (14) | 0.0040 (14) | −0.0144 (15) |
C21 | 0.0342 (18) | 0.0314 (17) | 0.0260 (16) | 0.0034 (14) | 0.0016 (13) | −0.0056 (13) |
C22 | 0.0241 (16) | 0.0334 (17) | 0.0339 (17) | 0.0084 (13) | −0.0004 (13) | −0.0033 (14) |
C23 | 0.0335 (18) | 0.0325 (17) | 0.0293 (16) | 0.0098 (14) | 0.0013 (13) | −0.0059 (14) |
C24 | 0.0342 (18) | 0.0394 (19) | 0.0301 (17) | 0.0116 (15) | 0.0026 (14) | −0.0036 (14) |
C25 | 0.0330 (17) | 0.0325 (17) | 0.0248 (16) | 0.0041 (13) | 0.0026 (13) | −0.0055 (13) |
C26 | 0.0288 (17) | 0.0334 (17) | 0.0283 (16) | −0.0031 (14) | 0.0042 (13) | −0.0049 (13) |
C27 | 0.0317 (17) | 0.0361 (18) | 0.0287 (17) | 0.0084 (14) | 0.0052 (13) | −0.0069 (14) |
C28 | 0.0324 (18) | 0.0377 (19) | 0.0303 (17) | 0.0149 (15) | 0.0033 (14) | −0.0059 (14) |
C29 | 0.0347 (18) | 0.0325 (17) | 0.0289 (17) | 0.0016 (14) | 0.0053 (13) | −0.0113 (14) |
C30 | 0.0357 (19) | 0.0343 (18) | 0.0351 (18) | −0.0004 (14) | 0.0060 (14) | −0.0197 (15) |
C31 | 0.0383 (19) | 0.0354 (18) | 0.0320 (17) | −0.0027 (15) | 0.0069 (14) | −0.0154 (14) |
C32 | 0.0303 (17) | 0.0334 (18) | 0.0302 (16) | −0.0036 (13) | 0.0050 (13) | −0.0168 (14) |
C33 | 0.0304 (17) | 0.0321 (17) | 0.0328 (17) | 0.0003 (13) | 0.0025 (14) | −0.0123 (14) |
C34 | 0.0289 (17) | 0.0340 (18) | 0.0340 (17) | −0.0011 (14) | 0.0072 (13) | −0.0110 (14) |
C35 | 0.0399 (19) | 0.0324 (18) | 0.0362 (18) | 0.0035 (15) | 0.0071 (15) | −0.0220 (15) |
C36 | 0.0369 (18) | 0.0312 (17) | 0.0283 (16) | −0.0032 (14) | 0.0109 (14) | −0.0109 (13) |
C37 | 0.0286 (17) | 0.0286 (16) | 0.0291 (16) | 0.0096 (13) | −0.0044 (13) | −0.0015 (13) |
C38 | 0.0337 (18) | 0.0302 (17) | 0.0349 (18) | 0.0163 (14) | −0.0035 (14) | −0.0054 (14) |
C39 | 0.0320 (18) | 0.0372 (19) | 0.0357 (18) | 0.0125 (14) | −0.0015 (14) | −0.0087 (15) |
C40 | 0.0353 (18) | 0.0378 (18) | 0.0282 (17) | 0.0123 (15) | 0.0097 (14) | −0.0072 (14) |
C41 | 0.0340 (18) | 0.0294 (17) | 0.0297 (17) | 0.0148 (14) | −0.0009 (14) | 0.0000 (13) |
C42 | 0.0236 (15) | 0.0249 (15) | 0.0320 (16) | 0.0012 (12) | 0.0076 (12) | −0.0050 (13) |
C43 | 0.0342 (18) | 0.0247 (16) | 0.0335 (17) | 0.0140 (13) | −0.0005 (13) | 0.0036 (13) |
C44 | 0.0317 (17) | 0.0276 (16) | 0.0371 (19) | 0.0115 (14) | −0.0020 (14) | −0.0009 (14) |
C45 | 0.049 (2) | 0.0345 (19) | 0.0396 (19) | −0.0048 (16) | 0.0079 (16) | 0.0078 (16) |
C46 | 0.044 (2) | 0.053 (2) | 0.075 (3) | −0.012 (2) | 0.011 (2) | −0.026 (2) |
Cl1 | 0.0464 (5) | 0.0499 (6) | 0.0552 (6) | −0.0047 (4) | 0.0002 (4) | 0.0057 (5) |
Cl2 | 0.0562 (6) | 0.0508 (6) | 0.0482 (5) | −0.0145 (5) | 0.0212 (4) | 0.0166 (4) |
Cl3 | 0.0541 (6) | 0.0488 (6) | 0.0563 (6) | 0.0113 (5) | 0.0130 (5) | 0.0019 (5) |
Cl4 | 0.0537 (6) | 0.0585 (6) | 0.0570 (6) | −0.0241 (5) | 0.0106 (5) | −0.0105 (5) |
Cl5 | 0.0459 (6) | 0.0551 (6) | 0.0558 (6) | −0.0151 (5) | −0.0068 (4) | 0.0177 (5) |
Cl6 | 0.0545 (6) | 0.0558 (6) | 0.0661 (7) | −0.0111 (5) | −0.0132 (5) | −0.0192 (5) |
N1 | 0.0331 (15) | 0.0358 (15) | 0.0302 (15) | −0.0023 (12) | 0.0053 (12) | −0.0030 (12) |
N2 | 0.0316 (15) | 0.0357 (16) | 0.0349 (15) | 0.0004 (12) | 0.0015 (12) | −0.0042 (12) |
N3 | 0.0373 (16) | 0.0331 (16) | 0.0389 (16) | 0.0026 (13) | 0.0012 (13) | −0.0048 (13) |
N4 | 0.0340 (15) | 0.0314 (15) | 0.0369 (15) | −0.0010 (12) | 0.0057 (12) | −0.0024 (12) |
Ni1 | 0.0381 (3) | 0.0360 (3) | 0.0356 (2) | 0.00404 (19) | 0.00165 (19) | −0.00438 (19) |
C1—C2 | 1.371 (5) | C24—H24A | 0.9700 |
C1—N1 | 1.375 (4) | C24—H24B | 0.9700 |
C1—C18 | 1.445 (5) | C25—C26 | 1.502 (5) |
C2—C3 | 1.392 (5) | C25—C28 | 1.548 (6) |
C2—H2 | 0.9300 | C25—H25 | 0.9800 |
C3—N2 | 1.364 (4) | C27—C28 | 1.440 (6) |
C3—C21 | 1.426 (5) | C27—H27A | 0.9300 |
C4—C5 | 1.372 (5) | C28—H28A | 0.9300 |
C4—N2 | 1.387 (4) | C29—C34 | 1.351 (4) |
C4—C26 | 1.433 (5) | C29—C30 | 1.491 (5) |
C5—C6 | 1.372 (6) | C30—C31 | 1.501 (4) |
C5—H5 | 0.9300 | C30—C35 | 1.544 (4) |
C6—N3 | 1.375 (4) | C30—H30 | 0.9800 |
C6—C29 | 1.440 (5) | C31—C32 | 1.505 (5) |
C7—N3 | 1.382 (4) | C31—H31A | 0.9700 |
C7—C8 | 1.386 (6) | C31—H31B | 0.9700 |
C7—C34 | 1.440 (4) | C32—C33 | 1.506 (4) |
C8—C9 | 1.372 (5) | C32—H32A | 0.9700 |
C8—H8 | 0.9300 | C32—H32B | 0.9700 |
C9—N4 | 1.369 (4) | C33—C34 | 1.474 (5) |
C9—C37 | 1.429 (4) | C33—C36 | 1.562 (4) |
C10—N4 | 1.359 (4) | C33—H33 | 0.9800 |
C10—C11 | 1.384 (5) | C35—C36 | 1.487 (5) |
C10—C42 | 1.395 (4) | C35—H35A | 0.9300 |
C11—C12 | 1.391 (5) | C36—H36A | 0.9300 |
C11—H11 | 0.9300 | C37—C42 | 1.379 (4) |
C12—C13 | 1.396 (5) | C37—C38 | 1.497 (4) |
C12—N1 | 1.398 (4) | C38—C39 | 1.489 (5) |
C13—C18 | 1.354 (5) | C38—C43 | 1.507 (5) |
C13—C14 | 1.507 (5) | C38—H38 | 0.9800 |
C14—C15 | 1.505 (6) | C39—C40 | 1.483 (4) |
C14—C19 | 1.521 (6) | C39—H39A | 0.9700 |
C14—H14 | 0.9800 | C39—H39B | 0.9700 |
C15—C16 | 1.494 (5) | C40—C41 | 1.496 (5) |
C15—H15A | 0.9700 | C40—H40A | 0.9700 |
C15—H15B | 0.9700 | C40—H40B | 0.9700 |
C16—C17 | 1.513 (5) | C41—C42 | 1.509 (4) |
C16—H16A | 0.9700 | C41—C44 | 1.549 (5) |
C16—H16B | 0.9700 | C41—H41 | 0.9800 |
C17—C18 | 1.506 (5) | C43—C44 | 1.467 (5) |
C17—C20 | 1.511 (6) | C43—H43A | 0.9300 |
C17—H17 | 0.9800 | C44—H44A | 0.9300 |
C19—C20 | 1.469 (5) | C45—Cl2 | 1.713 (4) |
C19—H19A | 0.9300 | C45—Cl3 | 1.726 (4) |
C20—H20A | 0.9300 | C45—Cl1 | 1.770 (4) |
C21—C26 | 1.337 (5) | C45—H45 | 0.9800 |
C21—C22 | 1.490 (5) | C46—Cl4 | 1.709 (5) |
C22—C27 | 1.517 (5) | C46—Cl6 | 1.711 (5) |
C22—C23 | 1.534 (6) | C46—Cl5 | 1.745 (4) |
C22—H22 | 0.9800 | C46—H46 | 0.9800 |
C23—C24 | 1.482 (6) | N1—Ni1 | 1.907 (3) |
C23—H23A | 0.9700 | N2—Ni1 | 1.922 (3) |
C23—H23B | 0.9700 | N3—Ni1 | 1.921 (3) |
C24—C25 | 1.500 (5) | N4—Ni1 | 1.917 (3) |
C2—C1—N1 | 123.7 (3) | C27—C28—C25 | 111.9 (3) |
C2—C1—C18 | 125.3 (3) | C27—C28—H28A | 124.1 |
N1—C1—C18 | 110.7 (3) | C25—C28—H28A | 124.1 |
C1—C2—C3 | 124.0 (3) | C34—C29—C6 | 106.8 (3) |
C1—C2—H2 | 118.0 | C34—C29—C30 | 114.5 (3) |
C3—C2—H2 | 118.0 | C6—C29—C30 | 138.4 (4) |
N2—C3—C2 | 123.0 (3) | C29—C30—C31 | 106.7 (3) |
N2—C3—C21 | 110.0 (3) | C29—C30—C35 | 106.6 (3) |
C2—C3—C21 | 126.0 (3) | C31—C30—C35 | 106.9 (3) |
C5—C4—N2 | 124.5 (3) | C29—C30—H30 | 112.1 |
C5—C4—C26 | 126.1 (4) | C31—C30—H30 | 112.1 |
N2—C4—C26 | 108.5 (3) | C35—C30—H30 | 112.1 |
C4—C5—C6 | 123.6 (4) | C30—C31—C32 | 111.6 (3) |
C4—C5—H5 | 118.2 | C30—C31—H31A | 109.3 |
C6—C5—H5 | 118.2 | C32—C31—H31A | 109.3 |
C5—C6—N3 | 123.8 (3) | C30—C31—H31B | 109.3 |
C5—C6—C29 | 125.5 (4) | C32—C31—H31B | 109.3 |
N3—C6—C29 | 110.1 (3) | H31A—C31—H31B | 108.0 |
N3—C7—C8 | 123.5 (3) | C31—C32—C33 | 110.7 (3) |
N3—C7—C34 | 109.5 (3) | C31—C32—H32A | 109.5 |
C8—C7—C34 | 126.1 (3) | C33—C32—H32A | 109.5 |
C9—C8—C7 | 123.3 (4) | C31—C32—H32B | 109.5 |
C9—C8—H8 | 118.3 | C33—C32—H32B | 109.5 |
C7—C8—H8 | 118.3 | H32A—C32—H32B | 108.1 |
N4—C9—C8 | 124.9 (3) | C34—C33—C32 | 108.5 (3) |
N4—C9—C37 | 111.4 (3) | C34—C33—C36 | 104.6 (3) |
C8—C9—C37 | 123.5 (3) | C32—C33—C36 | 106.0 (3) |
N4—C10—C11 | 123.9 (3) | C34—C33—H33 | 112.4 |
N4—C10—C42 | 110.5 (3) | C32—C33—H33 | 112.4 |
C11—C10—C42 | 124.6 (3) | C36—C33—H33 | 112.4 |
C10—C11—C12 | 123.5 (3) | C29—C34—C7 | 107.5 (2) |
C10—C11—H11 | 118.3 | C29—C34—C33 | 114.9 (3) |
C12—C11—H11 | 118.3 | C7—C34—C33 | 137.6 (3) |
C11—C12—C13 | 126.5 (4) | C36—C35—C30 | 109.8 (2) |
C11—C12—N1 | 122.4 (3) | C36—C35—H35A | 125.1 |
C13—C12—N1 | 110.3 (3) | C30—C35—H35A | 125.1 |
C18—C13—C12 | 108.9 (3) | C35—C36—C33 | 111.8 (3) |
C18—C13—C14 | 113.2 (3) | C35—C36—H36A | 124.1 |
C12—C13—C14 | 137.9 (3) | C33—C36—H36A | 124.1 |
C15—C14—C13 | 106.7 (3) | C42—C37—C9 | 104.0 (2) |
C15—C14—C19 | 104.8 (3) | C42—C37—C38 | 115.9 (3) |
C13—C14—C19 | 107.3 (3) | C9—C37—C38 | 140.2 (3) |
C15—C14—H14 | 112.5 | C39—C38—C37 | 106.4 (3) |
C13—C14—H14 | 112.5 | C39—C38—C43 | 104.8 (3) |
C19—C14—H14 | 112.5 | C37—C38—C43 | 103.2 (3) |
C16—C15—C14 | 111.4 (3) | C39—C38—H38 | 113.8 |
C16—C15—H15A | 109.3 | C37—C38—H38 | 113.8 |
C14—C15—H15A | 109.3 | C43—C38—H38 | 113.8 |
C16—C15—H15B | 109.3 | C40—C39—C38 | 113.1 (3) |
C14—C15—H15B | 109.3 | C40—C39—H39A | 109.0 |
H15A—C15—H15B | 108.0 | C38—C39—H39A | 109.0 |
C15—C16—C17 | 112.8 (3) | C40—C39—H39B | 109.0 |
C15—C16—H16A | 109.0 | C38—C39—H39B | 109.0 |
C17—C16—H16A | 109.0 | H39A—C39—H39B | 107.8 |
C15—C16—H16B | 109.0 | C39—C40—C41 | 111.8 (3) |
C17—C16—H16B | 109.0 | C39—C40—H40A | 109.3 |
H16A—C16—H16B | 107.8 | C41—C40—H40A | 109.3 |
C18—C17—C20 | 103.5 (3) | C39—C40—H40B | 109.3 |
C18—C17—C16 | 104.7 (3) | C41—C40—H40B | 109.3 |
C20—C17—C16 | 105.5 (3) | H40A—C40—H40B | 107.9 |
C18—C17—H17 | 114.0 | C40—C41—C42 | 107.6 (3) |
C20—C17—H17 | 114.0 | C40—C41—C44 | 107.6 (3) |
C16—C17—H17 | 114.0 | C42—C41—C44 | 104.5 (3) |
C13—C18—C1 | 105.4 (3) | C40—C41—H41 | 112.2 |
C13—C18—C17 | 116.9 (3) | C42—C41—H41 | 112.2 |
C1—C18—C17 | 137.5 (3) | C44—C41—H41 | 112.2 |
C20—C19—C14 | 110.6 (3) | C37—C42—C10 | 108.5 (2) |
C20—C19—H19A | 124.7 | C37—C42—C41 | 113.0 (3) |
C14—C19—H19A | 124.7 | C10—C42—C41 | 138.4 (3) |
C19—C20—C17 | 114.4 (3) | C44—C43—C38 | 116.7 (3) |
C19—C20—H20A | 122.8 | C44—C43—H43A | 121.7 |
C17—C20—H20A | 122.8 | C38—C43—H43A | 121.7 |
C26—C21—C3 | 107.2 (3) | C43—C44—C41 | 107.8 (3) |
C26—C21—C22 | 114.5 (3) | C43—C44—H44A | 126.1 |
C3—C21—C22 | 137.9 (4) | C41—C44—H44A | 126.1 |
C21—C22—C27 | 105.3 (3) | Cl2—C45—Cl3 | 112.8 (2) |
C21—C22—C23 | 106.7 (3) | Cl2—C45—Cl1 | 109.2 (2) |
C27—C22—C23 | 104.6 (3) | Cl3—C45—Cl1 | 110.7 (2) |
C21—C22—H22 | 113.2 | Cl2—C45—H45 | 108.0 |
C27—C22—H22 | 113.2 | Cl3—C45—H45 | 108.0 |
C23—C22—H22 | 113.2 | Cl1—C45—H45 | 108.0 |
C24—C23—C22 | 111.6 (3) | Cl4—C46—Cl6 | 110.7 (2) |
C24—C23—H23A | 109.3 | Cl4—C46—Cl5 | 108.2 (3) |
C22—C23—H23A | 109.3 | Cl6—C46—Cl5 | 109.4 (3) |
C24—C23—H23B | 109.3 | Cl4—C46—H46 | 109.5 |
C22—C23—H23B | 109.3 | Cl6—C46—H46 | 109.5 |
H23A—C23—H23B | 108.0 | Cl5—C46—H46 | 109.5 |
C23—C24—C25 | 112.3 (4) | C1—N1—C12 | 104.5 (2) |
C23—C24—H24A | 109.1 | C1—N1—Ni1 | 127.30 (18) |
C25—C24—H24A | 109.1 | C12—N1—Ni1 | 128.12 (18) |
C23—C24—H24B | 109.1 | C3—N2—C4 | 106.2 (2) |
C25—C24—H24B | 109.1 | C3—N2—Ni1 | 127.36 (18) |
H24A—C24—H24B | 107.9 | C4—N2—Ni1 | 126.31 (18) |
C24—C25—C26 | 106.2 (3) | C6—N3—C7 | 105.9 (2) |
C24—C25—C28 | 105.5 (3) | C6—N3—Ni1 | 127.58 (19) |
C26—C25—C28 | 103.9 (3) | C7—N3—Ni1 | 126.34 (19) |
C24—C25—H25 | 113.4 | C10—N4—C9 | 105.4 (2) |
C26—C25—H25 | 113.4 | C10—N4—Ni1 | 128.15 (19) |
C28—C25—H25 | 113.4 | C9—N4—Ni1 | 126.40 (18) |
C21—C26—C4 | 107.9 (4) | N1—Ni1—N4 | 89.72 (12) |
C21—C26—C25 | 116.1 (3) | N1—Ni1—N3 | 178.88 (13) |
C4—C26—C25 | 135.6 (3) | N4—Ni1—N3 | 90.34 (12) |
C28—C27—C22 | 113.2 (4) | N1—Ni1—N2 | 89.83 (12) |
C28—C27—H27A | 123.4 | N4—Ni1—N2 | 179.52 (13) |
C22—C27—H27A | 123.4 | N3—Ni1—N2 | 90.11 (12) |